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 2nxx_1_G DATA FIRST_RESID 311 DATA SEQUENCE ISPEQEELIH RLVYFQNEYE HPSEEDVKRI INXXXDGEDQ CDVRFRHITE DATA SEQUENCE ITILTVQLIV EFAKRLPGFD KLLREDQIAL LKACSSEVMM FRMARRYDVQ DATA SEQUENCE TDSILFVNNQ PYSRDSYNLA GMGETIEDLL HFCRTMYSMR VDNAEYALLT DATA SEQUENCE AIVIFSERPA LIEGWKVEKI QEIYLEALRA YVDNRRKPKP GTIFAKLLSV DATA SEQUENCE LTELRTLGNQ NSEMCFSLKL KNKKLPPFLA EIWDVD 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 311 I HA 0.000 nan 4.170 nan 0.000 0.288 311 I C 0.000 176.113 176.117 -0.007 0.000 1.063 311 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 311 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 312 S N 0.851 116.554 115.700 0.005 0.000 2.572 312 S HA 0.784 5.254 4.470 -0.000 0.000 0.274 312 S C -3.423 171.185 174.600 0.013 0.000 1.150 312 S CA -0.929 57.274 58.200 0.005 0.000 0.944 312 S CB 1.939 65.139 63.200 0.000 0.000 1.071 312 S HN 0.803 nan 8.310 nan 0.000 0.479 313 P HA 0.324 nan 4.420 nan 0.000 0.266 313 P C 0.176 177.489 177.300 0.020 0.000 1.419 313 P CA 0.610 63.724 63.100 0.023 0.000 1.112 313 P CB 0.227 31.937 31.700 0.018 0.000 1.438 314 E N 1.489 121.705 120.200 0.027 0.000 1.187 314 E HA -0.143 4.207 4.350 -0.000 0.000 0.211 314 E C 0.844 177.458 176.600 0.022 0.000 1.052 314 E CA 0.057 56.469 56.400 0.020 0.000 1.004 314 E CB -0.932 28.771 29.700 0.005 0.000 4.808 314 E HN 0.211 nan 8.360 nan 0.000 0.631 315 Q N 0.931 120.743 119.800 0.020 0.000 2.083 315 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 315 Q C 1.549 177.573 176.000 0.039 0.000 0.969 315 Q CA 1.432 57.250 55.803 0.026 0.000 0.838 315 Q CB 0.062 28.818 28.738 0.029 0.000 0.900 315 Q HN 0.316 nan 8.270 nan 0.000 0.436 316 E N 0.902 121.123 120.200 0.035 0.000 2.153 316 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 316 E C 1.844 178.466 176.600 0.037 0.000 0.988 316 E CA 0.795 57.195 56.400 -0.000 0.000 0.811 316 E CB 0.073 29.782 29.700 0.014 0.000 0.746 316 E HN 0.353 nan 8.360 nan 0.000 0.466 317 E N 0.802 121.062 120.200 0.101 0.000 2.028 317 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 317 E C 2.179 178.845 176.600 0.109 0.000 0.988 317 E CA 0.648 57.129 56.400 0.135 0.000 0.799 317 E CB -0.006 29.739 29.700 0.075 0.000 0.755 317 E HN 0.097 nan 8.360 nan 0.000 0.447 318 L N 1.201 122.470 121.223 0.077 0.000 2.042 318 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 318 L C 2.125 179.072 176.870 0.130 0.000 1.076 318 L CA 1.685 56.584 54.840 0.098 0.000 0.749 318 L CB -0.342 41.752 42.059 0.060 0.000 0.893 318 L HN 0.284 nan 8.230 nan 0.000 0.432 319 I N -1.644 118.975 120.570 0.083 0.000 2.315 319 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 319 I C 2.381 178.527 176.117 0.048 0.000 1.117 319 I CA 0.705 62.035 61.300 0.049 0.000 1.404 319 I CB -0.656 37.330 38.000 -0.023 0.000 1.071 319 I HN 0.359 nan 8.210 nan 0.000 0.419 320 H N 0.811 119.911 119.070 0.051 0.000 2.353 320 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 320 H C 2.367 177.689 175.328 -0.010 0.000 1.090 320 H CA 1.545 57.607 56.048 0.022 0.000 1.327 320 H CB -0.177 29.578 29.762 -0.012 0.000 1.383 320 H HN 0.241 nan 8.280 nan 0.000 0.508 321 R N 0.466 121.018 120.500 0.086 0.000 2.070 321 R HA -0.098 4.242 4.340 -0.000 0.000 0.233 321 R C 2.592 178.858 176.300 -0.058 0.000 1.137 321 R CA 1.176 57.205 56.100 -0.119 0.000 0.945 321 R CB -0.247 30.017 30.300 -0.059 0.000 0.845 321 R HN 0.198 nan 8.270 nan 0.000 0.430 322 L N -0.019 121.309 121.223 0.174 0.000 2.012 322 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 322 L C 2.458 179.544 176.870 0.359 0.000 1.073 322 L CA 1.181 56.228 54.840 0.345 0.000 0.748 322 L CB -0.563 41.702 42.059 0.342 0.000 0.891 322 L HN 0.126 nan 8.230 nan 0.000 0.431 323 V N -0.700 119.353 119.914 0.231 0.000 2.392 323 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 323 V C 2.257 178.488 176.094 0.229 0.000 1.059 323 V CA 2.054 64.474 62.300 0.200 0.000 1.051 323 V CB -0.700 31.210 31.823 0.145 0.000 0.658 323 V HN 0.441 nan 8.190 nan 0.000 0.455 324 Y N 0.283 120.614 120.300 0.051 0.000 2.114 324 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 324 Y C 2.208 178.191 175.900 0.138 0.000 1.143 324 Y CA 1.706 59.802 58.100 -0.007 0.000 1.135 324 Y CB -0.603 37.736 38.460 -0.202 0.000 0.980 324 Y HN 0.238 nan 8.280 nan 0.000 0.499 325 F N 0.577 120.705 119.950 0.297 0.000 2.161 325 F HA -0.292 4.235 4.527 -0.000 0.000 0.300 325 F C 2.786 178.876 175.800 0.483 0.000 1.089 325 F CA 1.387 59.581 58.000 0.322 0.000 1.282 325 F CB -0.445 38.732 39.000 0.295 0.000 1.010 325 F HN 0.190 nan 8.300 nan 0.000 0.485 326 Q N 0.870 121.049 119.800 0.631 0.000 2.084 326 Q HA -0.278 4.062 4.340 -0.000 0.000 0.202 326 Q C 1.870 177.955 176.000 0.142 0.000 0.978 326 Q CA 1.983 57.963 55.803 0.295 0.000 0.844 326 Q CB -0.226 28.605 28.738 0.155 0.000 0.898 326 Q HN 0.334 nan 8.270 nan 0.000 0.426 327 N N -0.141 118.612 118.700 0.088 0.000 2.188 327 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 327 N C 1.523 176.991 175.510 -0.070 0.000 1.018 327 N CA 1.268 54.316 53.050 -0.004 0.000 0.858 327 N CB 0.033 38.511 38.487 -0.014 0.000 0.989 327 N HN 0.194 nan 8.380 nan 0.000 0.426 328 E N -0.627 119.458 120.200 -0.191 0.000 2.153 328 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 328 E C 0.386 176.622 176.600 -0.605 0.000 0.988 328 E CA 1.066 57.180 56.400 -0.477 0.000 0.811 328 E CB -0.141 29.124 29.700 -0.725 0.000 0.746 328 E HN 0.648 nan 8.360 nan 0.000 0.466 329 Y N -0.200 120.131 120.300 0.052 0.000 2.696 329 Y HA 0.155 4.705 4.550 -0.000 0.000 0.260 329 Y C 1.806 177.728 175.900 0.037 0.000 1.165 329 Y CA -0.446 57.681 58.100 0.045 0.000 1.189 329 Y CB 0.472 38.976 38.460 0.074 0.000 1.180 329 Y HN -0.105 nan 8.280 nan 0.000 0.538 330 E N 1.380 121.658 120.200 0.131 0.000 2.023 330 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 330 E C 0.219 176.908 176.600 0.148 0.000 1.003 330 E CA 1.535 57.986 56.400 0.085 0.000 0.809 330 E CB -0.045 29.655 29.700 0.001 0.000 0.755 330 E HN 0.520 nan 8.360 nan 0.000 0.449 331 H N -1.097 117.945 119.070 -0.046 0.000 2.710 331 H HA 0.569 5.125 4.556 -0.000 0.000 0.361 331 H C -2.366 172.935 175.328 -0.044 0.000 1.175 331 H CA -2.919 53.100 56.048 -0.049 0.000 1.206 331 H CB 0.200 29.933 29.762 -0.049 0.000 1.750 331 H HN -0.091 nan 8.280 nan 0.000 0.553 332 P HA 0.149 nan 4.420 nan 0.000 0.277 332 P C -0.422 176.733 177.300 -0.242 0.000 1.271 332 P CA -0.590 62.421 63.100 -0.149 0.000 0.795 332 P CB 0.756 32.402 31.700 -0.089 0.000 1.101 333 S N 0.653 116.246 115.700 -0.177 0.000 2.568 333 S HA 0.003 4.473 4.470 -0.000 0.000 0.282 333 S C 1.407 175.931 174.600 -0.126 0.000 1.338 333 S CA -0.484 57.618 58.200 -0.162 0.000 1.045 333 S CB 0.268 63.400 63.200 -0.114 0.000 0.873 333 S HN 0.439 nan 8.310 nan 0.000 0.516 334 E N 2.168 122.302 120.200 -0.110 0.000 2.085 334 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 334 E C 2.131 178.696 176.600 -0.060 0.000 0.994 334 E CA 1.661 58.019 56.400 -0.070 0.000 0.801 334 E CB -0.215 29.454 29.700 -0.053 0.000 0.743 334 E HN 0.924 nan 8.360 nan 0.000 0.453 335 E N 0.942 121.105 120.200 -0.062 0.000 2.031 335 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 335 E C 1.591 178.156 176.600 -0.059 0.000 0.994 335 E CA 1.296 57.664 56.400 -0.053 0.000 0.800 335 E CB -0.289 29.381 29.700 -0.051 0.000 0.752 335 E HN 0.091 nan 8.360 nan 0.000 0.447 336 D N 0.954 121.312 120.400 -0.070 0.000 2.149 336 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 336 D C 2.270 178.525 176.300 -0.074 0.000 0.990 336 D CA 1.324 55.279 54.000 -0.075 0.000 0.839 336 D CB 0.000 40.748 40.800 -0.086 0.000 0.948 336 D HN 0.139 nan 8.370 nan 0.000 0.460 337 V N 1.343 121.212 119.914 -0.073 0.000 2.270 337 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 337 V C 2.403 178.454 176.094 -0.072 0.000 1.043 337 V CA 1.467 63.724 62.300 -0.073 0.000 1.014 337 V CB -0.356 31.432 31.823 -0.058 0.000 0.645 337 V HN 0.117 nan 8.190 nan 0.000 0.447 338 K N -0.064 120.303 120.400 -0.055 0.000 2.103 338 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 338 K C 2.292 178.865 176.600 -0.045 0.000 1.048 338 K CA 1.373 57.633 56.287 -0.046 0.000 0.930 338 K CB -0.281 32.200 32.500 -0.033 0.000 0.716 338 K HN 0.263 nan 8.250 nan 0.000 0.444 339 R N 1.140 121.612 120.500 -0.047 0.000 2.341 339 R HA -0.079 4.261 4.340 -0.000 0.000 0.213 339 R C 1.711 177.988 176.300 -0.038 0.000 1.082 339 R CA 0.662 56.738 56.100 -0.040 0.000 1.017 339 R CB -0.033 30.240 30.300 -0.045 0.000 0.860 339 R HN 0.210 nan 8.270 nan 0.000 0.473 340 I N -0.045 120.491 120.570 -0.057 0.000 2.368 340 I HA -0.082 4.088 4.170 -0.000 0.000 0.238 340 I C 1.320 177.417 176.117 -0.033 0.000 1.076 340 I CA 0.216 61.482 61.300 -0.057 0.000 1.397 340 I CB 0.059 37.992 38.000 -0.113 0.000 1.141 340 I HN 0.075 nan 8.210 nan 0.000 0.430 341 I N 3.501 124.013 120.570 -0.098 0.000 2.453 341 I HA -0.044 4.126 4.170 -0.000 0.000 0.300 341 I C -0.560 175.585 176.117 0.045 0.000 1.159 341 I CA 0.151 61.451 61.300 -0.000 0.000 1.379 341 I CB -0.893 37.063 38.000 -0.073 0.000 1.460 341 I HN 0.406 nan 8.210 nan 0.000 0.601 347 G N 1.831 110.641 108.800 0.016 0.000 4.248 347 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.339 347 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.339 347 G C 0.470 175.376 174.900 0.009 0.000 1.818 347 G CA 1.773 46.882 45.100 0.014 0.000 1.889 347 G HN 0.896 nan 8.290 nan 0.000 0.876 348 E N 1.564 121.771 120.200 0.010 0.000 2.330 348 E HA 0.470 4.820 4.350 -0.000 0.000 0.256 348 E C 0.606 177.205 176.600 -0.002 0.000 1.146 348 E CA -0.124 56.279 56.400 0.005 0.000 0.945 348 E CB 0.522 30.227 29.700 0.009 0.000 1.182 348 E HN 0.527 nan 8.360 nan 0.000 0.480 349 D N 0.289 120.685 120.400 -0.007 0.000 2.363 349 D HA -0.119 4.520 4.640 -0.000 0.000 0.240 349 D C 0.529 176.818 176.300 -0.018 0.000 1.236 349 D CA 0.023 54.016 54.000 -0.012 0.000 0.927 349 D CB 0.708 41.500 40.800 -0.013 0.000 1.150 349 D HN 0.572 nan 8.370 nan 0.000 0.458 350 Q N 0.115 119.901 119.800 -0.023 0.000 2.522 350 Q HA -0.165 4.175 4.340 -0.000 0.000 0.216 350 Q C 1.761 177.741 176.000 -0.034 0.000 0.986 350 Q CA 1.049 56.831 55.803 -0.035 0.000 0.901 350 Q CB -0.171 28.547 28.738 -0.033 0.000 0.954 350 Q HN 0.598 nan 8.270 nan 0.000 0.502 351 C N 0.020 119.308 119.300 -0.019 0.000 2.602 351 C HA -0.017 4.443 4.460 -0.000 0.000 0.282 351 C C 1.511 176.514 174.990 0.022 0.000 1.313 351 C CA 0.883 59.899 59.018 -0.005 0.000 1.699 351 C CB -0.520 27.212 27.740 -0.013 0.000 2.124 351 C HN 0.575 nan 8.230 nan 0.000 0.509 352 D N 0.648 121.056 120.400 0.014 0.000 2.403 352 D HA -0.075 4.565 4.640 -0.000 0.000 0.227 352 D C 1.861 178.217 176.300 0.093 0.000 0.995 352 D CA 0.643 54.679 54.000 0.061 0.000 0.928 352 D CB 0.070 40.886 40.800 0.027 0.000 0.887 352 D HN 0.401 nan 8.370 nan 0.000 0.529 353 V N 0.380 120.293 119.914 -0.003 0.000 2.374 353 V HA -0.100 4.020 4.120 -0.000 0.000 0.241 353 V C 2.214 178.165 176.094 -0.237 0.000 1.034 353 V CA 1.065 63.282 62.300 -0.139 0.000 1.037 353 V CB -0.169 31.543 31.823 -0.185 0.000 0.682 353 V HN 0.133 nan 8.190 nan 0.000 0.463 354 R N -0.487 119.944 120.500 -0.115 0.000 2.159 354 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 354 R C 2.188 178.547 176.300 0.098 0.000 1.131 354 R CA 1.799 57.890 56.100 -0.015 0.000 0.982 354 R CB -0.573 29.748 30.300 0.034 0.000 0.868 354 R HN 0.540 nan 8.270 nan 0.000 0.453 355 F N 1.792 121.731 119.950 -0.019 0.000 2.163 355 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 355 F C 2.515 178.342 175.800 0.044 0.000 1.094 355 F CA 1.119 59.133 58.000 0.024 0.000 1.290 355 F CB -0.079 38.933 39.000 0.020 0.000 1.017 355 F HN -0.243 nan 8.300 nan 0.000 0.483 356 R N -0.860 119.659 120.500 0.031 0.000 2.092 356 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 356 R C 2.260 178.591 176.300 0.052 0.000 1.119 356 R CA 1.758 57.848 56.100 -0.017 0.000 0.970 356 R CB -0.486 29.867 30.300 0.088 0.000 0.864 356 R HN 0.488 nan 8.270 nan 0.000 0.440 357 H N -0.365 118.695 119.070 -0.016 0.000 2.299 357 H HA -0.079 4.477 4.556 -0.000 0.000 0.302 357 H C 2.238 177.540 175.328 -0.044 0.000 1.078 357 H CA 1.405 57.456 56.048 0.005 0.000 1.323 357 H CB 0.061 29.879 29.762 0.093 0.000 1.381 357 H HN 0.161 nan 8.280 nan 0.000 0.498 358 I N 0.931 121.544 120.570 0.071 0.000 2.127 358 I HA -0.290 3.880 4.170 -0.000 0.000 0.241 358 I C 2.846 178.889 176.117 -0.123 0.000 1.075 358 I CA 1.866 63.150 61.300 -0.027 0.000 1.334 358 I CB -0.418 37.544 38.000 -0.063 0.000 1.040 358 I HN 0.472 nan 8.210 nan 0.000 0.405 359 T N -1.802 112.596 114.554 -0.260 0.000 2.777 359 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 359 T C 1.682 176.295 174.700 -0.145 0.000 1.040 359 T CA 0.985 62.928 62.100 -0.262 0.000 1.141 359 T CB -0.378 68.199 68.868 -0.484 0.000 0.868 359 T HN 0.342 nan 8.240 nan 0.000 0.444 360 E N 1.248 121.383 120.200 -0.109 0.000 2.047 360 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 360 E C 2.360 178.914 176.600 -0.077 0.000 0.987 360 E CA 1.193 57.551 56.400 -0.069 0.000 0.799 360 E CB -0.321 29.359 29.700 -0.033 0.000 0.752 360 E HN 0.578 nan 8.360 nan 0.000 0.449 361 I N 1.239 121.758 120.570 -0.084 0.000 2.286 361 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 361 I C 2.394 178.440 176.117 -0.118 0.000 1.115 361 I CA 1.092 62.323 61.300 -0.114 0.000 1.392 361 I CB -0.486 37.420 38.000 -0.157 0.000 1.065 361 I HN 0.041 nan 8.210 nan 0.000 0.418 362 T N 1.240 115.729 114.554 -0.107 0.000 2.833 362 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 362 T C 1.909 176.591 174.700 -0.030 0.000 1.054 362 T CA 1.202 63.263 62.100 -0.066 0.000 1.135 362 T CB -0.223 68.633 68.868 -0.020 0.000 0.869 362 T HN 0.274 nan 8.240 nan 0.000 0.466 363 I N 0.733 121.290 120.570 -0.022 0.000 2.226 363 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 363 I C 2.182 178.298 176.117 -0.003 0.000 1.100 363 I CA 1.224 62.562 61.300 0.064 0.000 1.374 363 I CB -0.385 37.616 38.000 0.003 0.000 1.057 363 I HN 0.231 nan 8.210 nan 0.000 0.413 364 L N -0.132 121.052 121.223 -0.065 0.000 2.046 364 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 364 L C 2.625 179.472 176.870 -0.037 0.000 1.077 364 L CA 1.449 56.243 54.840 -0.076 0.000 0.747 364 L CB -1.128 40.880 42.059 -0.085 0.000 0.896 364 L HN 0.247 nan 8.230 nan 0.000 0.432 365 T N -0.240 114.294 114.554 -0.035 0.000 2.684 365 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 365 T C 2.029 176.736 174.700 0.012 0.000 1.036 365 T CA 1.462 63.548 62.100 -0.023 0.000 1.148 365 T CB -0.262 68.581 68.868 -0.043 0.000 0.863 365 T HN 0.070 nan 8.240 nan 0.000 0.436 366 V N 1.403 121.345 119.914 0.047 0.000 2.358 366 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 366 V C 2.635 178.776 176.094 0.077 0.000 1.047 366 V CA 1.631 63.973 62.300 0.070 0.000 1.035 366 V CB -0.717 31.142 31.823 0.060 0.000 0.658 366 V HN 0.501 nan 8.190 nan 0.000 0.452 367 Q N -0.709 119.137 119.800 0.076 0.000 2.077 367 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 367 Q C 2.267 178.253 176.000 -0.022 0.000 0.989 367 Q CA 1.547 57.351 55.803 0.001 0.000 0.853 367 Q CB -0.296 28.390 28.738 -0.087 0.000 0.907 367 Q HN 0.387 nan 8.270 nan 0.000 0.418 368 L N 0.357 121.581 121.223 0.001 0.000 2.083 368 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 368 L C 2.084 178.938 176.870 -0.027 0.000 1.083 368 L CA 1.560 56.419 54.840 0.033 0.000 0.752 368 L CB -0.729 41.376 42.059 0.076 0.000 0.899 368 L HN 0.284 nan 8.230 nan 0.000 0.433 369 I N -1.625 118.931 120.570 -0.024 0.000 2.179 369 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 369 I C 2.358 178.431 176.117 -0.073 0.000 1.088 369 I CA 0.892 62.173 61.300 -0.032 0.000 1.357 369 I CB -0.333 37.653 38.000 -0.023 0.000 1.051 369 I HN 0.020 nan 8.210 nan 0.000 0.409 370 V N 0.516 120.369 119.914 -0.101 0.000 2.407 370 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 370 V C 2.509 178.419 176.094 -0.307 0.000 1.055 370 V CA 1.655 63.849 62.300 -0.177 0.000 1.049 370 V CB -0.627 31.135 31.823 -0.100 0.000 0.662 370 V HN 0.390 nan 8.190 nan 0.000 0.455 371 E N -0.399 119.606 120.200 -0.326 0.000 2.085 371 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 371 E C 1.982 178.095 176.600 -0.812 0.000 0.994 371 E CA 1.508 57.563 56.400 -0.575 0.000 0.801 371 E CB -0.442 28.845 29.700 -0.688 0.000 0.743 371 E HN 0.647 nan 8.360 nan 0.000 0.453 372 F N 1.339 120.810 119.950 -0.798 0.000 2.102 372 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 372 F C 2.231 177.713 175.800 -0.529 0.000 1.105 372 F CA 1.626 59.260 58.000 -0.610 0.000 1.239 372 F CB -0.367 38.464 39.000 -0.282 0.000 0.991 372 F HN -0.007 nan 8.300 nan 0.000 0.474 373 A N 0.475 123.044 122.820 -0.418 0.000 1.858 373 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 373 A C 2.242 179.202 177.584 -1.041 0.000 1.190 373 A CA 1.960 53.608 52.037 -0.647 0.000 0.617 373 A CB -0.886 17.784 19.000 -0.550 0.000 0.827 373 A HN 0.447 nan 8.150 nan 0.000 0.443 374 K N -0.710 119.064 120.400 -1.044 0.000 2.173 374 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 374 K C 1.763 178.013 176.600 -0.584 0.000 1.046 374 K CA 1.681 57.398 56.287 -0.950 0.000 0.929 374 K CB -0.169 32.017 32.500 -0.524 0.000 0.720 374 K HN 0.412 nan 8.250 nan 0.000 0.453 375 R N 0.332 120.426 120.500 -0.676 0.000 2.359 375 R HA 0.179 4.519 4.340 -0.000 0.000 0.231 375 R C -0.033 175.957 176.300 -0.515 0.000 0.913 375 R CA -0.161 55.542 56.100 -0.662 0.000 1.075 375 R CB 0.191 29.783 30.300 -1.180 0.000 1.087 375 R HN 0.069 nan 8.270 nan 0.000 0.515 376 L N 2.666 123.674 121.223 -0.359 0.000 2.367 376 L HA 0.228 4.568 4.340 -0.000 0.000 0.275 376 L C -2.096 174.934 176.870 0.267 0.000 1.129 376 L CA -2.071 52.759 54.840 -0.016 0.000 0.839 376 L CB 0.596 42.672 42.059 0.027 0.000 1.133 376 L HN -0.296 nan 8.230 nan 0.000 0.453 377 P HA 0.021 nan 4.420 nan 0.000 0.261 377 P C 0.715 178.166 177.300 0.251 0.000 1.183 377 P CA 0.873 64.124 63.100 0.252 0.000 0.761 377 P CB 0.790 32.612 31.700 0.202 0.000 0.785 378 G N 2.702 111.599 108.800 0.161 0.000 2.349 378 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.213 378 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.213 378 G C 0.955 175.959 174.900 0.173 0.000 1.044 378 G CA 0.109 45.242 45.100 0.054 0.000 0.633 378 G HN 0.467 nan 8.290 nan 0.000 0.506 379 F N 3.243 123.356 119.950 0.272 0.000 2.065 379 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 379 F C 2.576 178.440 175.800 0.107 0.000 1.112 379 F CA 2.853 61.013 58.000 0.267 0.000 1.212 379 F CB -0.097 38.992 39.000 0.149 0.000 0.975 379 F HN 0.343 nan 8.300 nan 0.000 0.476 380 D N -0.171 120.351 120.400 0.204 0.000 2.351 380 D HA -0.195 4.445 4.640 -0.000 0.000 0.216 380 D C 1.348 177.641 176.300 -0.012 0.000 0.968 380 D CA 1.098 55.147 54.000 0.082 0.000 0.899 380 D CB -0.884 39.982 40.800 0.111 0.000 0.907 380 D HN 0.367 nan 8.370 nan 0.000 0.514 381 K N -0.281 120.100 120.400 -0.031 0.000 2.444 381 K HA 0.214 4.534 4.320 -0.000 0.000 0.193 381 K C 0.463 176.993 176.600 -0.116 0.000 1.024 381 K CA -0.061 56.191 56.287 -0.058 0.000 1.077 381 K CB 0.533 33.001 32.500 -0.054 0.000 0.833 381 K HN 0.213 nan 8.250 nan 0.000 0.517 382 L N 1.239 122.354 121.223 -0.180 0.000 2.352 382 L HA 0.360 4.700 4.340 -0.000 0.000 0.269 382 L C 0.243 177.000 176.870 -0.189 0.000 1.034 382 L CA -1.105 53.602 54.840 -0.222 0.000 0.806 382 L CB 0.947 42.821 42.059 -0.309 0.000 1.244 382 L HN -0.072 nan 8.230 nan 0.000 0.447 383 L N 1.081 122.211 121.223 -0.155 0.000 2.461 383 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 383 L C 1.426 178.224 176.870 -0.120 0.000 1.197 383 L CA -0.257 54.520 54.840 -0.105 0.000 0.836 383 L CB 0.390 42.405 42.059 -0.073 0.000 1.105 383 L HN 0.603 nan 8.230 nan 0.000 0.477 384 R N 1.807 122.259 120.500 -0.079 0.000 2.119 384 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 384 R C 1.794 178.060 176.300 -0.056 0.000 1.146 384 R CA 2.028 58.091 56.100 -0.062 0.000 0.962 384 R CB -0.195 30.090 30.300 -0.025 0.000 0.863 384 R HN 0.701 nan 8.270 nan 0.000 0.442 385 E N -0.336 119.836 120.200 -0.046 0.000 2.085 385 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 385 E C 1.502 178.074 176.600 -0.047 0.000 0.994 385 E CA 1.373 57.753 56.400 -0.034 0.000 0.801 385 E CB -0.139 29.547 29.700 -0.023 0.000 0.743 385 E HN 0.426 nan 8.360 nan 0.000 0.453 386 D N 0.552 120.905 120.400 -0.079 0.000 2.183 386 D HA -0.111 4.529 4.640 -0.000 0.000 0.203 386 D C 1.941 178.173 176.300 -0.114 0.000 0.969 386 D CA 0.800 54.744 54.000 -0.092 0.000 0.842 386 D CB -0.084 40.642 40.800 -0.123 0.000 0.957 386 D HN 0.231 nan 8.370 nan 0.000 0.484 387 Q N 0.042 119.736 119.800 -0.176 0.000 2.050 387 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 387 Q C 2.240 178.259 176.000 0.032 0.000 0.980 387 Q CA 0.752 56.433 55.803 -0.204 0.000 0.840 387 Q CB 0.095 28.654 28.738 -0.299 0.000 0.898 387 Q HN 0.258 nan 8.270 nan 0.000 0.424 388 I N 0.847 121.429 120.570 0.019 0.000 2.127 388 I HA -0.273 3.897 4.170 -0.000 0.000 0.241 388 I C 2.432 178.562 176.117 0.022 0.000 1.075 388 I CA 1.501 62.822 61.300 0.035 0.000 1.334 388 I CB -1.637 36.373 38.000 0.016 0.000 1.040 388 I HN 0.160 nan 8.210 nan 0.000 0.405 389 A N 1.158 123.979 122.820 0.001 0.000 1.892 389 A HA -0.201 4.118 4.320 -0.000 0.000 0.218 389 A C 2.431 180.016 177.584 0.003 0.000 1.188 389 A CA 1.634 53.670 52.037 -0.001 0.000 0.631 389 A CB -0.966 18.028 19.000 -0.011 0.000 0.822 389 A HN 0.423 nan 8.150 nan 0.000 0.447 390 L N -0.839 120.386 121.223 0.003 0.000 2.046 390 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 390 L C 2.636 179.512 176.870 0.009 0.000 1.077 390 L CA 1.151 55.991 54.840 0.001 0.000 0.747 390 L CB -0.623 41.435 42.059 -0.002 0.000 0.896 390 L HN 0.388 nan 8.230 nan 0.000 0.432 391 L N -0.461 120.792 121.223 0.051 0.000 2.046 391 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 391 L C 2.819 179.698 176.870 0.014 0.000 1.077 391 L CA 1.185 56.043 54.840 0.029 0.000 0.747 391 L CB -0.568 41.523 42.059 0.054 0.000 0.896 391 L HN 0.234 nan 8.230 nan 0.000 0.432 392 K N 0.323 120.734 120.400 0.018 0.000 2.032 392 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 392 K C 2.168 178.799 176.600 0.052 0.000 1.048 392 K CA 1.640 57.944 56.287 0.029 0.000 0.927 392 K CB -0.451 32.061 32.500 0.019 0.000 0.712 392 K HN 0.299 nan 8.250 nan 0.000 0.441 393 A N 1.364 124.192 122.820 0.012 0.000 1.969 393 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 393 A C 2.595 180.148 177.584 -0.050 0.000 1.169 393 A CA 1.630 53.656 52.037 -0.020 0.000 0.635 393 A CB -0.816 18.168 19.000 -0.027 0.000 0.810 393 A HN 0.613 nan 8.150 nan 0.000 0.445 394 C N -1.724 117.550 119.300 -0.043 0.000 2.563 394 C HA 0.181 4.641 4.460 -0.000 0.000 0.268 394 C C 2.588 177.541 174.990 -0.062 0.000 1.365 394 C CA 0.491 59.463 59.018 -0.077 0.000 1.754 394 C CB -1.133 26.557 27.740 -0.083 0.000 1.932 394 C HN 0.428 nan 8.230 nan 0.000 0.536 395 S N 3.213 118.930 115.700 0.029 0.000 2.404 395 S HA -0.254 4.216 4.470 -0.000 0.000 0.230 395 S C 2.145 176.803 174.600 0.097 0.000 1.046 395 S CA 2.621 60.907 58.200 0.143 0.000 1.135 395 S CB -0.944 62.506 63.200 0.416 0.000 1.056 395 S HN 0.967 nan 8.310 nan 0.000 0.426 396 S N 1.646 117.325 115.700 -0.035 0.000 2.419 396 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 396 S C 1.588 175.987 174.600 -0.335 0.000 1.019 396 S CA 1.145 59.112 58.200 -0.388 0.000 0.982 396 S CB -0.438 62.240 63.200 -0.871 0.000 0.789 396 S HN 0.593 nan 8.310 nan 0.000 0.490 397 E N 0.851 120.874 120.200 -0.295 0.000 2.030 397 E HA 0.028 4.378 4.350 -0.000 0.000 0.189 397 E C 2.161 178.490 176.600 -0.453 0.000 0.974 397 E CA 0.947 57.120 56.400 -0.379 0.000 0.807 397 E CB -0.317 29.183 29.700 -0.334 0.000 0.771 397 E HN 0.327 nan 8.360 nan 0.000 0.451 398 V N 2.961 122.674 119.914 -0.335 0.000 2.546 398 V HA -0.302 3.818 4.120 -0.000 0.000 0.254 398 V C 2.533 178.513 176.094 -0.190 0.000 1.076 398 V CA 2.077 64.198 62.300 -0.299 0.000 1.087 398 V CB -0.724 31.026 31.823 -0.122 0.000 0.674 398 V HN 0.436 nan 8.190 nan 0.000 0.470 399 M N -2.018 117.497 119.600 -0.141 0.000 2.374 399 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 399 M C 2.015 178.279 176.300 -0.061 0.000 1.067 399 M CA 1.729 56.990 55.300 -0.065 0.000 1.103 399 M CB -0.450 32.144 32.600 -0.010 0.000 1.402 399 M HN 0.150 nan 8.290 nan 0.000 0.444 400 M N 0.370 119.870 119.600 -0.167 0.000 2.229 400 M HA 0.005 4.485 4.480 -0.000 0.000 0.264 400 M C 2.029 178.486 176.300 0.263 0.000 1.063 400 M CA 1.547 56.789 55.300 -0.096 0.000 1.114 400 M CB -1.409 30.906 32.600 -0.476 0.000 1.387 400 M HN 0.420 nan 8.290 nan 0.000 0.420 401 F N 0.304 120.349 119.950 0.158 0.000 2.113 401 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 401 F C 2.688 178.516 175.800 0.047 0.000 1.103 401 F CA 0.539 58.689 58.000 0.250 0.000 1.248 401 F CB -0.331 38.808 39.000 0.231 0.000 0.999 401 F HN 0.136 nan 8.300 nan 0.000 0.475 402 R N 0.124 120.729 120.500 0.175 0.000 2.105 402 R HA -0.240 4.100 4.340 -0.000 0.000 0.239 402 R C 2.205 178.523 176.300 0.029 0.000 1.135 402 R CA 1.767 57.881 56.100 0.023 0.000 0.967 402 R CB -0.436 29.855 30.300 -0.015 0.000 0.861 402 R HN 0.390 nan 8.270 nan 0.000 0.442 403 M N 0.130 119.781 119.600 0.085 0.000 2.099 403 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 403 M C 2.221 178.620 176.300 0.166 0.000 1.067 403 M CA 2.014 57.379 55.300 0.107 0.000 1.124 403 M CB -0.125 32.548 32.600 0.122 0.000 1.353 403 M HN 0.168 nan 8.290 nan 0.000 0.410 404 A N 0.696 123.655 122.820 0.232 0.000 1.978 404 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 404 A C 2.074 179.744 177.584 0.143 0.000 1.170 404 A CA 1.788 53.956 52.037 0.219 0.000 0.636 404 A CB -0.744 18.434 19.000 0.297 0.000 0.810 404 A HN 0.637 nan 8.150 nan 0.000 0.448 405 R N -1.216 119.274 120.500 -0.017 0.000 2.237 405 R HA 0.031 4.371 4.340 -0.000 0.000 0.219 405 R C 0.860 177.150 176.300 -0.017 0.000 1.080 405 R CA 0.607 56.619 56.100 -0.146 0.000 0.995 405 R CB 0.044 30.121 30.300 -0.372 0.000 0.875 405 R HN 0.191 nan 8.270 nan 0.000 0.462 406 R N -0.395 120.139 120.500 0.056 0.000 2.507 406 R HA 0.090 4.430 4.340 -0.000 0.000 0.298 406 R C -0.740 175.650 176.300 0.150 0.000 0.999 406 R CA -0.307 55.839 56.100 0.076 0.000 1.082 406 R CB -0.103 30.235 30.300 0.065 0.000 1.246 406 R HN 0.108 nan 8.270 nan 0.000 0.553 407 Y N 1.333 121.658 120.300 0.042 0.000 2.335 407 Y HA 0.185 4.735 4.550 -0.000 0.000 0.331 407 Y C -0.406 175.480 175.900 -0.023 0.000 1.094 407 Y CA -1.225 56.893 58.100 0.031 0.000 1.253 407 Y CB 0.768 39.240 38.460 0.020 0.000 1.203 407 Y HN -0.013 nan 8.280 nan 0.000 0.508 408 D N 4.729 124.683 120.400 -0.744 0.000 2.381 408 D HA 0.287 4.927 4.640 -0.000 0.000 0.235 408 D C 0.396 176.052 176.300 -1.073 0.000 1.068 408 D CA -0.508 53.101 54.000 -0.651 0.000 0.832 408 D CB 1.314 41.922 40.800 -0.320 0.000 1.101 408 D HN 0.393 nan 8.370 nan 0.000 0.515 409 V N 3.499 122.899 119.914 -0.857 0.000 2.407 409 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 409 V C 2.355 178.243 176.094 -0.343 0.000 1.055 409 V CA 1.183 63.102 62.300 -0.635 0.000 1.049 409 V CB -0.756 30.717 31.823 -0.584 0.000 0.662 409 V HN 0.630 nan 8.190 nan 0.000 0.455 410 Q N 1.239 120.877 119.800 -0.270 0.000 2.062 410 Q HA -0.226 4.114 4.340 -0.000 0.000 0.209 410 Q C 2.355 178.277 176.000 -0.130 0.000 0.996 410 Q CA 2.772 58.483 55.803 -0.153 0.000 0.859 410 Q CB -0.722 27.943 28.738 -0.121 0.000 0.920 410 Q HN 0.850 nan 8.270 nan 0.000 0.415 411 T N -2.959 111.497 114.554 -0.162 0.000 3.105 411 T HA 0.121 4.471 4.350 -0.000 0.000 0.253 411 T C 0.095 174.743 174.700 -0.087 0.000 1.047 411 T CA 0.454 62.492 62.100 -0.103 0.000 0.944 411 T CB 0.167 68.986 68.868 -0.082 0.000 1.016 411 T HN 0.215 nan 8.240 nan 0.000 0.544 412 D N 0.591 120.899 120.400 -0.154 0.000 2.686 412 D HA -0.160 4.480 4.640 -0.000 0.000 0.235 412 D C -0.435 175.925 176.300 0.100 0.000 1.160 412 D CA 0.697 54.707 54.000 0.016 0.000 0.645 412 D CB -1.303 39.560 40.800 0.106 0.000 1.039 412 D HN 0.555 nan 8.370 nan 0.000 0.423 413 S N -0.943 114.726 115.700 -0.051 0.000 2.732 413 S HA 0.768 5.238 4.470 -0.000 0.000 0.293 413 S C -0.212 174.489 174.600 0.169 0.000 1.159 413 S CA -0.884 57.386 58.200 0.116 0.000 0.847 413 S CB 1.453 64.695 63.200 0.071 0.000 1.169 413 S HN 0.218 nan 8.310 nan 0.000 0.501 414 I N 1.929 122.687 120.570 0.313 0.000 2.406 414 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 414 I C -1.141 175.219 176.117 0.405 0.000 0.999 414 I CA -0.765 60.769 61.300 0.389 0.000 1.124 414 I CB 1.311 39.648 38.000 0.562 0.000 1.289 414 I HN 0.262 nan 8.210 nan 0.000 0.441 415 L N 6.887 128.282 121.223 0.286 0.000 2.363 415 L HA 0.297 4.637 4.340 -0.000 0.000 0.286 415 L C 0.062 177.150 176.870 0.363 0.000 1.106 415 L CA 0.202 55.199 54.840 0.262 0.000 0.859 415 L CB -1.020 41.112 42.059 0.122 0.000 1.223 415 L HN 0.372 nan 8.230 nan 0.000 0.446 416 F N 1.842 121.845 119.950 0.089 0.000 2.472 416 F HA 0.067 4.594 4.527 -0.000 0.000 0.312 416 F C 1.942 177.755 175.800 0.022 0.000 1.256 416 F CA -0.403 57.603 58.000 0.010 0.000 1.275 416 F CB 0.236 39.192 39.000 -0.073 0.000 1.228 416 F HN 0.156 nan 8.300 nan 0.000 0.567 417 V N 1.124 121.123 119.914 0.142 0.000 2.282 417 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 417 V C 1.797 177.957 176.094 0.110 0.000 1.057 417 V CA 2.190 64.546 62.300 0.093 0.000 1.032 417 V CB -0.807 31.039 31.823 0.040 0.000 0.645 417 V HN 0.787 nan 8.190 nan 0.000 0.447 418 N N 0.460 119.239 118.700 0.131 0.000 2.471 418 N HA -0.099 4.641 4.740 -0.000 0.000 0.205 418 N C 0.425 176.001 175.510 0.110 0.000 1.251 418 N CA 0.603 53.714 53.050 0.101 0.000 0.843 418 N CB -0.616 37.922 38.487 0.086 0.000 1.044 418 N HN 0.607 nan 8.380 nan 0.000 0.461 419 N N -0.756 118.018 118.700 0.124 0.000 2.895 419 N HA -0.189 4.551 4.740 -0.000 0.000 0.237 419 N C -0.583 174.990 175.510 0.106 0.000 0.934 419 N CA 0.980 54.090 53.050 0.100 0.000 0.984 419 N CB -1.055 37.466 38.487 0.058 0.000 1.089 419 N HN 0.476 nan 8.380 nan 0.000 0.604 420 Q N 1.633 121.516 119.800 0.138 0.000 2.263 420 Q HA 0.163 4.503 4.340 -0.000 0.000 0.270 420 Q C -2.120 173.955 176.000 0.124 0.000 1.104 420 Q CA -0.861 54.997 55.803 0.091 0.000 0.909 420 Q CB 0.511 29.316 28.738 0.112 0.000 1.214 420 Q HN 0.311 nan 8.270 nan 0.000 0.400 421 P HA 0.089 nan 4.420 nan 0.000 0.281 421 P C -1.148 176.131 177.300 -0.034 0.000 1.252 421 P CA -0.151 62.990 63.100 0.068 0.000 0.778 421 P CB 0.410 32.121 31.700 0.018 0.000 0.895 422 Y N 1.293 121.482 120.300 -0.184 0.000 2.360 422 Y HA 0.356 4.906 4.550 -0.000 0.000 0.337 422 Y C 1.380 177.335 175.900 0.092 0.000 1.039 422 Y CA 0.177 58.151 58.100 -0.210 0.000 1.109 422 Y CB 1.764 39.839 38.460 -0.642 0.000 1.201 422 Y HN 0.432 nan 8.280 nan 0.000 0.458 423 S N 2.306 118.123 115.700 0.195 0.000 2.823 423 S HA 0.561 5.031 4.470 -0.000 0.000 0.316 423 S C 0.928 175.695 174.600 0.279 0.000 1.116 423 S CA -0.984 57.343 58.200 0.213 0.000 0.911 423 S CB 1.549 64.802 63.200 0.088 0.000 1.276 423 S HN 0.672 nan 8.310 nan 0.000 0.565 424 R N 0.881 121.487 120.500 0.177 0.000 2.096 424 R HA -0.116 4.224 4.340 -0.000 0.000 0.240 424 R C 1.512 177.910 176.300 0.163 0.000 1.139 424 R CA 2.133 58.325 56.100 0.153 0.000 0.952 424 R CB -0.838 29.516 30.300 0.090 0.000 0.854 424 R HN 0.666 nan 8.270 nan 0.000 0.436 425 D N 0.473 120.934 120.400 0.102 0.000 2.123 425 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 425 D C 2.019 178.355 176.300 0.061 0.000 0.992 425 D CA 1.543 55.580 54.000 0.062 0.000 0.833 425 D CB -0.145 40.664 40.800 0.016 0.000 0.954 425 D HN 0.160 nan 8.370 nan 0.000 0.455 426 S N 0.356 116.085 115.700 0.048 0.000 2.353 426 S HA -0.180 4.290 4.470 -0.000 0.000 0.222 426 S C 2.035 176.688 174.600 0.089 0.000 1.035 426 S CA 0.922 59.100 58.200 -0.035 0.000 1.025 426 S CB -0.626 62.447 63.200 -0.212 0.000 0.902 426 S HN 0.314 nan 8.310 nan 0.000 0.440 427 Y N 1.987 122.372 120.300 0.141 0.000 2.242 427 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 427 Y C 2.553 178.528 175.900 0.124 0.000 1.137 427 Y CA 1.020 59.222 58.100 0.171 0.000 1.181 427 Y CB -0.625 37.935 38.460 0.167 0.000 0.989 427 Y HN 0.220 nan 8.280 nan 0.000 0.527 428 N N 0.302 119.147 118.700 0.243 0.000 2.084 428 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 428 N C 1.605 177.177 175.510 0.104 0.000 1.030 428 N CA 1.313 54.451 53.050 0.147 0.000 0.849 428 N CB -0.417 38.131 38.487 0.102 0.000 1.012 428 N HN 0.252 nan 8.380 nan 0.000 0.423 429 L N -0.438 120.832 121.223 0.078 0.000 2.127 429 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 429 L C 2.009 178.917 176.870 0.063 0.000 1.089 429 L CA 1.131 55.998 54.840 0.044 0.000 0.757 429 L CB -0.482 41.581 42.059 0.006 0.000 0.899 429 L HN 0.238 nan 8.230 nan 0.000 0.434 430 A N -0.481 122.405 122.820 0.109 0.000 2.238 430 A HA 0.286 4.606 4.320 -0.000 0.000 0.208 430 A C 1.644 179.345 177.584 0.195 0.000 1.177 430 A CA 0.723 52.865 52.037 0.175 0.000 0.804 430 A CB -0.366 18.753 19.000 0.198 0.000 0.823 430 A HN 0.521 nan 8.150 nan 0.000 0.482 431 G N -1.401 107.478 108.800 0.132 0.000 2.142 431 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 431 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 431 G C 0.174 175.167 174.900 0.154 0.000 1.015 431 G CA 0.349 45.504 45.100 0.092 0.000 0.716 431 G HN 0.473 nan 8.290 nan 0.000 0.508 432 M N 0.424 120.152 119.600 0.214 0.000 3.320 432 M HA 0.330 4.810 4.480 -0.000 0.000 0.414 432 M C 1.616 178.048 176.300 0.220 0.000 1.553 432 M CA 0.380 55.825 55.300 0.242 0.000 0.742 432 M CB 1.063 33.881 32.600 0.363 0.000 1.434 432 M HN 0.215 nan 8.290 nan 0.000 0.505 433 G N 0.260 109.152 108.800 0.154 0.000 2.712 433 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.212 433 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.212 433 G C 1.045 175.985 174.900 0.067 0.000 1.142 433 G CA 0.319 45.489 45.100 0.117 0.000 0.789 433 G HN 0.445 nan 8.290 nan 0.000 0.535 434 E N 0.334 120.571 120.200 0.062 0.000 2.077 434 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 434 E C 2.648 179.255 176.600 0.012 0.000 0.989 434 E CA 1.750 58.170 56.400 0.034 0.000 0.800 434 E CB -0.079 29.642 29.700 0.036 0.000 0.746 434 E HN 0.518 nan 8.360 nan 0.000 0.452 435 T N -1.755 112.803 114.554 0.007 0.000 3.001 435 T HA 0.097 4.447 4.350 -0.000 0.000 0.251 435 T C 1.726 176.387 174.700 -0.064 0.000 1.040 435 T CA -0.267 61.815 62.100 -0.030 0.000 0.985 435 T CB -0.012 68.830 68.868 -0.043 0.000 1.011 435 T HN 0.020 nan 8.240 nan 0.000 0.509 436 I N 2.409 122.928 120.570 -0.086 0.000 2.236 436 I HA -0.167 4.003 4.170 -0.000 0.000 0.249 436 I C 2.170 178.227 176.117 -0.099 0.000 1.102 436 I CA 1.525 62.709 61.300 -0.193 0.000 1.365 436 I CB -0.367 37.514 38.000 -0.198 0.000 1.051 436 I HN 0.147 nan 8.210 nan 0.000 0.420 437 E N 0.618 120.797 120.200 -0.035 0.000 2.038 437 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 437 E C 1.988 178.602 176.600 0.023 0.000 1.000 437 E CA 1.675 58.076 56.400 0.001 0.000 0.803 437 E CB -0.560 29.140 29.700 0.001 0.000 0.750 437 E HN 0.564 nan 8.360 nan 0.000 0.448 438 D N 0.198 120.598 120.400 0.001 0.000 2.144 438 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 438 D C 2.031 178.380 176.300 0.080 0.000 0.984 438 D CA 0.463 54.481 54.000 0.031 0.000 0.834 438 D CB -0.033 40.755 40.800 -0.021 0.000 0.955 438 D HN 0.058 nan 8.370 nan 0.000 0.465 439 L N 0.604 121.829 121.223 0.003 0.000 1.994 439 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 439 L C 2.294 179.189 176.870 0.042 0.000 1.071 439 L CA 1.056 55.896 54.840 0.000 0.000 0.745 439 L CB -0.935 41.056 42.059 -0.114 0.000 0.892 439 L HN 0.064 nan 8.230 nan 0.000 0.431 440 L N -1.138 120.083 121.223 -0.004 0.000 2.083 440 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 440 L C 2.572 179.389 176.870 -0.089 0.000 1.083 440 L CA 1.658 56.474 54.840 -0.040 0.000 0.752 440 L CB -1.258 40.820 42.059 0.032 0.000 0.899 440 L HN 0.450 nan 8.230 nan 0.000 0.433 441 H N -1.485 117.554 119.070 -0.052 0.000 2.353 441 H HA -0.264 4.292 4.556 -0.000 0.000 0.300 441 H C 2.112 177.417 175.328 -0.038 0.000 1.090 441 H CA 1.992 58.017 56.048 -0.039 0.000 1.327 441 H CB -0.272 29.493 29.762 0.005 0.000 1.383 441 H HN 0.234 nan 8.280 nan 0.000 0.508 442 F N 0.431 120.333 119.950 -0.079 0.000 2.126 442 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 442 F C 2.356 178.052 175.800 -0.172 0.000 1.096 442 F CA 1.528 59.470 58.000 -0.097 0.000 1.255 442 F CB -0.980 38.008 39.000 -0.020 0.000 0.997 442 F HN 0.318 nan 8.300 nan 0.000 0.479 443 C N 0.732 119.869 119.300 -0.271 0.000 2.413 443 C HA -0.180 4.280 4.460 -0.000 0.000 0.276 443 C C 2.809 177.414 174.990 -0.641 0.000 1.248 443 C CA 1.336 60.047 59.018 -0.512 0.000 1.742 443 C CB -1.355 25.921 27.740 -0.772 0.000 2.017 443 C HN 0.456 nan 8.230 nan 0.000 0.481 444 R N 0.038 120.150 120.500 -0.647 0.000 2.066 444 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 444 R C 2.282 178.436 176.300 -0.244 0.000 1.131 444 R CA 1.881 57.763 56.100 -0.363 0.000 0.955 444 R CB -0.840 29.294 30.300 -0.277 0.000 0.851 444 R HN 0.495 nan 8.270 nan 0.000 0.432 445 T N 1.202 115.513 114.554 -0.405 0.000 2.635 445 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 445 T C 1.852 176.375 174.700 -0.295 0.000 1.040 445 T CA 1.463 63.357 62.100 -0.342 0.000 1.156 445 T CB -0.095 68.546 68.868 -0.377 0.000 0.863 445 T HN 0.090 nan 8.240 nan 0.000 0.430 446 M N -0.015 119.322 119.600 -0.439 0.000 2.080 446 M HA -0.094 4.386 4.480 -0.000 0.000 0.260 446 M C 2.136 178.365 176.300 -0.117 0.000 1.068 446 M CA 1.569 56.667 55.300 -0.338 0.000 1.109 446 M CB -1.225 31.147 32.600 -0.380 0.000 1.342 446 M HN 0.386 nan 8.290 nan 0.000 0.405 447 Y N 1.527 121.737 120.300 -0.149 0.000 2.128 447 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 447 Y C 2.756 178.633 175.900 -0.038 0.000 1.154 447 Y CA 2.566 60.650 58.100 -0.026 0.000 1.149 447 Y CB -0.318 38.177 38.460 0.059 0.000 0.976 447 Y HN 0.431 nan 8.280 nan 0.000 0.505 448 S N -0.069 115.602 115.700 -0.048 0.000 2.419 448 S HA -0.255 4.215 4.470 -0.000 0.000 0.235 448 S C 1.760 176.257 174.600 -0.171 0.000 1.019 448 S CA 1.628 59.755 58.200 -0.122 0.000 0.982 448 S CB -0.673 62.505 63.200 -0.037 0.000 0.789 448 S HN 0.612 nan 8.310 nan 0.000 0.490 449 M N 0.459 119.959 119.600 -0.167 0.000 2.618 449 M HA 0.254 4.734 4.480 -0.000 0.000 0.240 449 M C 0.144 176.349 176.300 -0.159 0.000 1.123 449 M CA 0.083 55.293 55.300 -0.150 0.000 1.060 449 M CB -0.189 32.318 32.600 -0.155 0.000 1.535 449 M HN 0.199 nan 8.290 nan 0.000 0.507 450 R N 0.569 120.942 120.500 -0.211 0.000 3.251 450 R HA -0.131 4.209 4.340 -0.000 0.000 0.249 450 R C -0.904 175.336 176.300 -0.100 0.000 0.949 450 R CA -0.096 55.897 56.100 -0.179 0.000 0.645 450 R CB -2.305 27.905 30.300 -0.150 0.000 1.065 450 R HN 0.158 nan 8.270 nan 0.000 0.452 451 V N 1.871 121.718 119.914 -0.113 0.000 2.521 451 V HA 0.017 4.137 4.120 -0.000 0.000 0.286 451 V C 0.993 177.107 176.094 0.032 0.000 1.034 451 V CA 0.148 62.351 62.300 -0.163 0.000 1.045 451 V CB 1.059 32.546 31.823 -0.559 0.000 0.974 451 V HN 0.361 nan 8.190 nan 0.000 0.480 452 D N 3.678 124.104 120.400 0.044 0.000 2.478 452 D HA 0.194 4.834 4.640 -0.000 0.000 0.263 452 D C 0.902 177.297 176.300 0.159 0.000 1.153 452 D CA -0.752 53.319 54.000 0.119 0.000 1.038 452 D CB 0.392 41.261 40.800 0.114 0.000 1.120 452 D HN 0.177 nan 8.370 nan 0.000 0.564 453 N N -0.203 118.565 118.700 0.113 0.000 2.061 453 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 453 N C 1.720 177.245 175.510 0.025 0.000 1.030 453 N CA 1.946 55.045 53.050 0.081 0.000 0.856 453 N CB -0.750 37.768 38.487 0.052 0.000 1.023 453 N HN 0.635 nan 8.380 nan 0.000 0.424 454 A N 1.469 124.230 122.820 -0.098 0.000 1.877 454 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 454 A C 2.123 179.528 177.584 -0.297 0.000 1.186 454 A CA 1.437 53.297 52.037 -0.295 0.000 0.620 454 A CB -0.538 17.990 19.000 -0.787 0.000 0.822 454 A HN 0.371 nan 8.150 nan 0.000 0.443 455 E N -1.403 118.619 120.200 -0.297 0.000 2.077 455 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 455 E C 1.855 178.324 176.600 -0.217 0.000 0.989 455 E CA 1.549 57.813 56.400 -0.225 0.000 0.800 455 E CB -0.352 29.243 29.700 -0.176 0.000 0.746 455 E HN 0.797 nan 8.360 nan 0.000 0.452 456 Y N 0.742 120.910 120.300 -0.220 0.000 2.145 456 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 456 Y C 2.509 178.293 175.900 -0.194 0.000 1.145 456 Y CA 1.125 59.040 58.100 -0.309 0.000 1.148 456 Y CB -0.198 38.106 38.460 -0.260 0.000 0.981 456 Y HN 0.061 nan 8.280 nan 0.000 0.507 457 A N -0.188 122.683 122.820 0.085 0.000 1.858 457 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 457 A C 2.079 179.770 177.584 0.177 0.000 1.190 457 A CA 1.536 53.668 52.037 0.159 0.000 0.617 457 A CB -0.940 18.183 19.000 0.206 0.000 0.827 457 A HN 0.341 nan 8.150 nan 0.000 0.443 458 L N -0.986 120.295 121.223 0.096 0.000 2.012 458 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 458 L C 2.520 179.456 176.870 0.110 0.000 1.073 458 L CA 1.493 56.411 54.840 0.130 0.000 0.748 458 L CB -1.582 40.535 42.059 0.097 0.000 0.891 458 L HN 0.322 nan 8.230 nan 0.000 0.431 459 L N -0.425 120.821 121.223 0.037 0.000 2.042 459 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 459 L C 2.558 179.574 176.870 0.243 0.000 1.076 459 L CA 1.917 56.795 54.840 0.062 0.000 0.749 459 L CB -1.130 40.821 42.059 -0.181 0.000 0.893 459 L HN 0.287 nan 8.230 nan 0.000 0.432 460 T N -0.618 114.091 114.554 0.259 0.000 2.684 460 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 460 T C 1.912 176.730 174.700 0.197 0.000 1.036 460 T CA 1.433 63.733 62.100 0.333 0.000 1.148 460 T CB -0.498 68.487 68.868 0.194 0.000 0.863 460 T HN 0.469 nan 8.240 nan 0.000 0.436 461 A N 1.158 124.062 122.820 0.140 0.000 1.883 461 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 461 A C 2.319 179.893 177.584 -0.017 0.000 1.186 461 A CA 1.360 53.339 52.037 -0.098 0.000 0.624 461 A CB -0.883 17.776 19.000 -0.568 0.000 0.822 461 A HN 0.525 nan 8.150 nan 0.000 0.444 462 I N -0.444 120.174 120.570 0.080 0.000 2.208 462 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 462 I C 2.339 178.537 176.117 0.135 0.000 1.097 462 I CA 1.219 62.620 61.300 0.168 0.000 1.363 462 I CB -0.268 37.831 38.000 0.165 0.000 1.051 462 I HN 0.173 nan 8.210 nan 0.000 0.413 463 V N 1.046 121.024 119.914 0.107 0.000 2.307 463 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 463 V C 2.282 178.362 176.094 -0.023 0.000 1.045 463 V CA 1.795 64.121 62.300 0.042 0.000 1.024 463 V CB -0.369 31.460 31.823 0.011 0.000 0.651 463 V HN 0.325 nan 8.190 nan 0.000 0.449 464 I N -0.886 119.631 120.570 -0.088 0.000 2.208 464 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 464 I C 1.147 177.086 176.117 -0.298 0.000 1.097 464 I CA 1.748 62.898 61.300 -0.250 0.000 1.363 464 I CB -0.246 37.494 38.000 -0.433 0.000 1.051 464 I HN 0.225 nan 8.210 nan 0.000 0.413 465 F N 1.210 121.185 119.950 0.040 0.000 2.871 465 F HA 0.208 4.734 4.527 -0.000 0.000 0.317 465 F C 0.731 176.557 175.800 0.042 0.000 1.193 465 F CA -0.354 57.677 58.000 0.052 0.000 1.311 465 F CB -0.173 38.881 39.000 0.090 0.000 1.380 465 F HN -0.146 nan 8.300 nan 0.000 0.557 466 S N -0.012 115.765 115.700 0.128 0.000 2.608 466 S HA 0.242 4.712 4.470 -0.000 0.000 0.291 466 S C -0.006 174.634 174.600 0.065 0.000 1.146 466 S CA -0.991 57.262 58.200 0.089 0.000 1.043 466 S CB 1.121 64.346 63.200 0.041 0.000 1.037 466 S HN 0.205 nan 8.310 nan 0.000 0.520 467 E N 2.677 122.911 120.200 0.057 0.000 2.415 467 E HA 0.101 4.451 4.350 -0.000 0.000 0.260 467 E C -0.132 176.482 176.600 0.023 0.000 1.016 467 E CA 0.298 56.722 56.400 0.041 0.000 0.924 467 E CB 0.316 30.042 29.700 0.043 0.000 0.961 467 E HN 0.282 nan 8.360 nan 0.000 0.459 468 R N 2.875 123.384 120.500 0.016 0.000 2.854 468 R HA 0.499 4.839 4.340 -0.000 0.000 0.271 468 R C -2.370 173.933 176.300 0.007 0.000 0.994 468 R CA -2.221 53.881 56.100 0.005 0.000 0.945 468 R CB 0.556 30.855 30.300 -0.002 0.000 1.194 468 R HN 0.271 nan 8.270 nan 0.000 0.476 469 P HA 0.120 nan 4.420 nan 0.000 0.272 469 P C -0.439 176.866 177.300 0.007 0.000 1.230 469 P CA 0.115 63.220 63.100 0.008 0.000 0.788 469 P CB 0.527 32.231 31.700 0.006 0.000 0.949 470 A N 0.044 122.870 122.820 0.011 0.000 2.846 470 A HA -0.170 4.150 4.320 -0.000 0.000 0.287 470 A C -0.248 177.339 177.584 0.004 0.000 1.469 470 A CA 0.211 52.253 52.037 0.009 0.000 0.757 470 A CB -2.413 16.592 19.000 0.008 0.000 1.033 470 A HN 0.377 nan 8.150 nan 0.000 0.516 471 L N -0.362 120.864 121.223 0.005 0.000 2.296 471 L HA 0.636 4.976 4.340 -0.000 0.000 0.286 471 L C 1.224 178.093 176.870 -0.002 0.000 1.023 471 L CA -0.085 54.750 54.840 -0.008 0.000 0.812 471 L CB 0.984 43.037 42.059 -0.011 0.000 1.223 471 L HN 0.397 nan 8.230 nan 0.000 0.421 472 I N 1.971 122.531 120.570 -0.016 0.000 2.094 472 I HA -0.124 4.046 4.170 -0.000 0.000 0.234 472 I C 0.574 176.698 176.117 0.012 0.000 1.063 472 I CA 1.087 62.390 61.300 0.005 0.000 1.328 472 I CB 0.102 38.099 38.000 -0.005 0.000 1.058 472 I HN 0.643 nan 8.210 nan 0.000 0.400 473 E N 1.118 121.259 120.200 -0.097 0.000 2.462 473 E HA 0.147 4.497 4.350 -0.000 0.000 0.255 473 E C 1.349 177.640 176.600 -0.515 0.000 1.311 473 E CA -0.003 56.216 56.400 -0.301 0.000 1.629 473 E CB 0.460 29.875 29.700 -0.475 0.000 1.510 473 E HN 0.458 nan 8.360 nan 0.000 0.438 474 G N 2.172 110.867 108.800 -0.175 0.000 2.556 474 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 474 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 474 G C 1.308 176.123 174.900 -0.141 0.000 1.156 474 G CA 0.987 46.027 45.100 -0.101 0.000 0.766 474 G HN 0.657 nan 8.290 nan 0.000 0.583 475 W N 1.054 122.366 121.300 0.020 0.000 2.331 475 W HA -0.056 4.604 4.660 -0.000 0.000 0.291 475 W C 1.967 178.493 176.519 0.012 0.000 1.214 475 W CA 1.210 58.565 57.345 0.017 0.000 1.228 475 W CB -0.889 28.577 29.460 0.010 0.000 1.135 475 W HN 0.294 nan 8.180 nan 0.000 0.537 476 K N 1.204 120.877 120.400 -1.212 0.000 2.097 476 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 476 K C 2.018 178.373 176.600 -0.408 0.000 1.050 476 K CA 1.749 57.428 56.287 -1.012 0.000 0.938 476 K CB -0.072 31.612 32.500 -1.360 0.000 0.718 476 K HN 0.036 nan 8.250 nan 0.000 0.442 477 V N 1.509 121.244 119.914 -0.299 0.000 2.307 477 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 477 V C 2.343 178.426 176.094 -0.019 0.000 1.045 477 V CA 2.178 64.430 62.300 -0.080 0.000 1.024 477 V CB -0.555 31.273 31.823 0.008 0.000 0.651 477 V HN 0.477 nan 8.190 nan 0.000 0.449 478 E N 0.436 120.635 120.200 -0.001 0.000 2.085 478 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 478 E C 2.255 178.882 176.600 0.045 0.000 0.994 478 E CA 1.471 57.905 56.400 0.056 0.000 0.801 478 E CB -0.055 29.697 29.700 0.087 0.000 0.743 478 E HN 0.542 nan 8.360 nan 0.000 0.453 479 K N 0.121 120.537 120.400 0.026 0.000 2.097 479 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 479 K C 2.259 178.830 176.600 -0.048 0.000 1.049 479 K CA 1.260 57.561 56.287 0.023 0.000 0.933 479 K CB -0.147 32.391 32.500 0.063 0.000 0.717 479 K HN 0.322 nan 8.250 nan 0.000 0.442 480 I N 1.203 121.694 120.570 -0.132 0.000 2.252 480 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 480 I C 2.860 178.905 176.117 -0.121 0.000 1.102 480 I CA 1.163 62.304 61.300 -0.265 0.000 1.385 480 I CB -0.312 37.330 38.000 -0.597 0.000 1.064 480 I HN 0.254 nan 8.210 nan 0.000 0.414 481 Q N 1.226 121.036 119.800 0.016 0.000 2.096 481 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 481 Q C 2.030 178.142 176.000 0.186 0.000 0.982 481 Q CA 1.811 57.746 55.803 0.219 0.000 0.850 481 Q CB 0.003 28.870 28.738 0.215 0.000 0.901 481 Q HN 0.503 nan 8.270 nan 0.000 0.422 482 E N 0.210 120.467 120.200 0.095 0.000 2.070 482 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 482 E C 2.016 178.645 176.600 0.048 0.000 1.004 482 E CA 1.631 58.079 56.400 0.081 0.000 0.805 482 E CB -0.232 29.498 29.700 0.049 0.000 0.744 482 E HN 0.477 nan 8.360 nan 0.000 0.451 483 I N 0.035 120.577 120.570 -0.046 0.000 2.163 483 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 483 I C 2.067 178.101 176.117 -0.138 0.000 1.085 483 I CA 1.316 62.524 61.300 -0.153 0.000 1.347 483 I CB -0.379 37.427 38.000 -0.323 0.000 1.044 483 I HN 0.135 nan 8.210 nan 0.000 0.408 484 Y N 0.639 120.977 120.300 0.064 0.000 2.242 484 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 484 Y C 2.388 178.375 175.900 0.146 0.000 1.137 484 Y CA 1.061 59.230 58.100 0.115 0.000 1.181 484 Y CB -0.566 37.992 38.460 0.163 0.000 0.989 484 Y HN 0.067 nan 8.280 nan 0.000 0.527 485 L N -0.290 121.106 121.223 0.289 0.000 2.083 485 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 485 L C 2.204 179.232 176.870 0.264 0.000 1.083 485 L CA 1.484 56.512 54.840 0.312 0.000 0.752 485 L CB -0.438 41.793 42.059 0.287 0.000 0.899 485 L HN 0.247 nan 8.230 nan 0.000 0.433 486 E N -0.024 120.260 120.200 0.140 0.000 2.072 486 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 486 E C 2.325 178.962 176.600 0.062 0.000 0.985 486 E CA 1.097 57.532 56.400 0.058 0.000 0.801 486 E CB -0.178 29.532 29.700 0.018 0.000 0.750 486 E HN 0.501 nan 8.360 nan 0.000 0.452 487 A N 1.574 124.448 122.820 0.090 0.000 1.883 487 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 487 A C 2.181 179.865 177.584 0.167 0.000 1.186 487 A CA 1.006 53.108 52.037 0.108 0.000 0.624 487 A CB -0.733 18.335 19.000 0.113 0.000 0.822 487 A HN 0.238 nan 8.150 nan 0.000 0.444 488 L N -1.129 120.229 121.223 0.225 0.000 1.989 488 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 488 L C 2.798 179.832 176.870 0.272 0.000 1.071 488 L CA 2.384 57.396 54.840 0.287 0.000 0.749 488 L CB -0.416 41.876 42.059 0.388 0.000 0.890 488 L HN 0.440 nan 8.230 nan 0.000 0.431 489 R N 0.357 120.924 120.500 0.111 0.000 2.094 489 R HA -0.195 4.144 4.340 -0.000 0.000 0.239 489 R C 2.160 178.389 176.300 -0.119 0.000 1.137 489 R CA 2.174 58.074 56.100 -0.333 0.000 0.943 489 R CB -1.039 28.840 30.300 -0.701 0.000 0.850 489 R HN 0.489 nan 8.270 nan 0.000 0.433 490 A N -0.657 122.139 122.820 -0.041 0.000 1.892 490 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 490 A C 2.285 179.886 177.584 0.028 0.000 1.188 490 A CA 1.782 53.811 52.037 -0.014 0.000 0.631 490 A CB -1.190 17.818 19.000 0.013 0.000 0.822 490 A HN 0.620 nan 8.150 nan 0.000 0.447 491 Y N 0.655 120.950 120.300 -0.009 0.000 2.165 491 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 491 Y C 2.324 178.225 175.900 0.002 0.000 1.155 491 Y CA 2.094 60.196 58.100 0.002 0.000 1.164 491 Y CB -0.231 38.245 38.460 0.027 0.000 0.978 491 Y HN 0.079 nan 8.280 nan 0.000 0.513 492 V N 0.375 120.385 119.914 0.160 0.000 2.358 492 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 492 V C 2.005 178.075 176.094 -0.040 0.000 1.047 492 V CA 2.044 64.395 62.300 0.086 0.000 1.035 492 V CB -0.662 31.272 31.823 0.185 0.000 0.658 492 V HN 0.401 nan 8.190 nan 0.000 0.452 493 D N 0.109 120.470 120.400 -0.064 0.000 2.097 493 D HA -0.191 4.448 4.640 -0.000 0.000 0.195 493 D C 2.042 178.282 176.300 -0.100 0.000 0.989 493 D CA 1.754 55.706 54.000 -0.080 0.000 0.827 493 D CB -0.400 40.348 40.800 -0.088 0.000 0.966 493 D HN 0.607 nan 8.370 nan 0.000 0.456 494 N N 0.200 118.817 118.700 -0.139 0.000 2.039 494 N HA -0.129 4.611 4.740 -0.000 0.000 0.193 494 N C 0.062 175.458 175.510 -0.190 0.000 1.044 494 N CA 0.690 53.641 53.050 -0.165 0.000 0.847 494 N CB 0.255 38.618 38.487 -0.206 0.000 1.030 494 N HN 0.004 nan 8.380 nan 0.000 0.422 495 R N 0.346 120.670 120.500 -0.293 0.000 2.287 495 R HA 0.339 4.679 4.340 -0.000 0.000 0.316 495 R C -0.188 176.020 176.300 -0.153 0.000 1.050 495 R CA -0.335 55.617 56.100 -0.246 0.000 0.983 495 R CB 1.289 31.364 30.300 -0.376 0.000 1.140 495 R HN 0.243 nan 8.270 nan 0.000 0.528 496 R N 0.781 121.229 120.500 -0.087 0.000 2.458 496 R HA -0.045 4.295 4.340 -0.000 0.000 0.039 496 R C -0.776 175.505 176.300 -0.031 0.000 0.512 496 R CA -0.083 55.992 56.100 -0.042 0.000 0.900 496 R CB -0.167 30.123 30.300 -0.016 0.000 0.866 496 R HN 0.401 nan 8.270 nan 0.000 0.569 497 K N 2.660 123.036 120.400 -0.040 0.000 2.315 497 K HA 0.171 4.491 4.320 -0.000 0.000 0.281 497 K C -2.170 174.417 176.600 -0.022 0.000 1.086 497 K CA -0.043 56.226 56.287 -0.030 0.000 1.042 497 K CB 0.103 32.581 32.500 -0.036 0.000 0.949 497 K HN -0.010 nan 8.250 nan 0.000 0.450 498 P HA 0.071 nan 4.420 nan 0.000 0.254 498 P C -1.785 175.513 177.300 -0.003 0.000 1.061 498 P CA -0.725 62.370 63.100 -0.009 0.000 1.082 498 P CB 0.734 32.427 31.700 -0.010 0.000 2.633 499 K N 1.028 121.427 120.400 -0.001 0.000 3.898 499 K HA -0.171 4.149 4.320 -0.000 0.000 0.282 499 K C -2.049 174.562 176.600 0.018 0.000 1.014 499 K CA -0.046 56.246 56.287 0.009 0.000 0.848 499 K CB -1.112 31.395 32.500 0.013 0.000 1.469 499 K HN 0.244 nan 8.250 nan 0.000 0.446 500 P HA -0.197 nan 4.420 nan 0.000 0.214 500 P C 1.663 179.000 177.300 0.062 0.000 1.163 500 P CA 1.823 64.935 63.100 0.020 0.000 0.883 500 P CB 0.090 31.781 31.700 -0.015 0.000 0.788 501 G N -1.334 107.493 108.800 0.045 0.000 2.485 501 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.221 501 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.221 501 G C 1.432 176.425 174.900 0.156 0.000 1.115 501 G CA 1.551 46.708 45.100 0.095 0.000 0.751 501 G HN 0.214 nan 8.290 nan 0.000 0.567 502 T N 1.050 115.662 114.554 0.096 0.000 2.770 502 T HA -0.027 4.323 4.350 -0.000 0.000 0.263 502 T C 2.347 177.097 174.700 0.082 0.000 1.039 502 T CA 0.808 62.954 62.100 0.077 0.000 1.142 502 T CB -0.108 68.785 68.868 0.042 0.000 0.868 502 T HN 0.140 nan 8.240 nan 0.000 0.435 503 I N 1.089 121.708 120.570 0.082 0.000 2.264 503 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 503 I C 1.889 178.073 176.117 0.112 0.000 1.111 503 I CA 0.939 62.281 61.300 0.069 0.000 1.382 503 I CB -0.689 37.349 38.000 0.063 0.000 1.060 503 I HN 0.162 nan 8.210 nan 0.000 0.418 504 F N 1.387 121.342 119.950 0.008 0.000 2.095 504 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 504 F C 2.418 178.229 175.800 0.019 0.000 1.104 504 F CA 1.610 59.621 58.000 0.019 0.000 1.232 504 F CB -0.604 38.413 39.000 0.027 0.000 0.987 504 F HN 0.056 nan 8.300 nan 0.000 0.475 505 A N 0.071 122.911 122.820 0.034 0.000 1.930 505 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 505 A C 2.266 179.798 177.584 -0.087 0.000 1.175 505 A CA 1.570 53.565 52.037 -0.071 0.000 0.627 505 A CB -0.621 18.400 19.000 0.035 0.000 0.815 505 A HN 0.439 nan 8.150 nan 0.000 0.443 506 K N -0.277 120.098 120.400 -0.042 0.000 2.057 506 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 506 K C 1.851 178.407 176.600 -0.073 0.000 1.049 506 K CA 1.423 57.684 56.287 -0.044 0.000 0.931 506 K CB -0.426 32.055 32.500 -0.031 0.000 0.714 506 K HN 0.474 nan 8.250 nan 0.000 0.440 507 L N 0.912 122.071 121.223 -0.107 0.000 2.046 507 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 507 L C 2.348 179.139 176.870 -0.131 0.000 1.077 507 L CA 1.087 55.847 54.840 -0.132 0.000 0.747 507 L CB -0.458 41.515 42.059 -0.142 0.000 0.896 507 L HN 0.182 nan 8.230 nan 0.000 0.432 508 L N -0.360 120.732 121.223 -0.219 0.000 2.141 508 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 508 L C 2.850 179.677 176.870 -0.072 0.000 1.094 508 L CA 1.287 56.017 54.840 -0.182 0.000 0.763 508 L CB -0.621 41.257 42.059 -0.303 0.000 0.908 508 L HN 0.408 nan 8.230 nan 0.000 0.437 509 S N -0.643 115.023 115.700 -0.056 0.000 2.442 509 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 509 S C 1.886 176.509 174.600 0.037 0.000 1.007 509 S CA 0.995 59.190 58.200 -0.009 0.000 0.965 509 S CB -0.674 62.523 63.200 -0.005 0.000 0.773 509 S HN 0.188 nan 8.310 nan 0.000 0.504 510 V N 2.352 122.303 119.914 0.061 0.000 2.343 510 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 510 V C 2.561 178.745 176.094 0.149 0.000 1.051 510 V CA 1.862 64.266 62.300 0.174 0.000 1.036 510 V CB -0.916 31.049 31.823 0.237 0.000 0.654 510 V HN 0.516 nan 8.190 nan 0.000 0.451 511 L N 0.238 121.518 121.223 0.094 0.000 2.043 511 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 511 L C 2.783 179.653 176.870 0.000 0.000 1.075 511 L CA 2.310 57.176 54.840 0.042 0.000 0.752 511 L CB -1.159 40.917 42.059 0.029 0.000 0.891 511 L HN 0.519 nan 8.230 nan 0.000 0.432 512 T N -1.501 113.058 114.554 0.009 0.000 2.821 512 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 512 T C 1.751 176.443 174.700 -0.012 0.000 1.046 512 T CA 1.447 63.544 62.100 -0.006 0.000 1.139 512 T CB -0.005 68.863 68.868 0.001 0.000 0.871 512 T HN 0.149 nan 8.240 nan 0.000 0.454 513 E N 0.736 120.948 120.200 0.019 0.000 2.153 513 E HA 0.074 4.424 4.350 -0.000 0.000 0.194 513 E C 2.063 178.610 176.600 -0.088 0.000 0.988 513 E CA 0.646 57.056 56.400 0.017 0.000 0.811 513 E CB -0.577 29.203 29.700 0.132 0.000 0.746 513 E HN 0.567 nan 8.360 nan 0.000 0.466 514 L N 0.125 121.272 121.223 -0.128 0.000 2.191 514 L HA -0.156 4.183 4.340 -0.000 0.000 0.212 514 L C 2.201 178.937 176.870 -0.222 0.000 1.103 514 L CA 0.702 55.382 54.840 -0.266 0.000 0.769 514 L CB -0.232 41.658 42.059 -0.282 0.000 0.908 514 L HN 0.054 nan 8.230 nan 0.000 0.438 515 R N -0.552 119.863 120.500 -0.143 0.000 2.092 515 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 515 R C 2.203 178.424 176.300 -0.132 0.000 1.119 515 R CA 1.432 57.457 56.100 -0.125 0.000 0.970 515 R CB -1.190 29.062 30.300 -0.079 0.000 0.864 515 R HN 0.304 nan 8.270 nan 0.000 0.440 516 T N 2.004 116.487 114.554 -0.119 0.000 2.701 516 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 516 T C 2.088 176.695 174.700 -0.155 0.000 1.040 516 T CA 0.915 62.949 62.100 -0.111 0.000 1.147 516 T CB -0.194 68.629 68.868 -0.075 0.000 0.865 516 T HN 0.090 nan 8.240 nan 0.000 0.426 517 L N 0.763 121.860 121.223 -0.210 0.000 2.042 517 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 517 L C 3.004 179.702 176.870 -0.285 0.000 1.076 517 L CA 1.437 56.118 54.840 -0.264 0.000 0.749 517 L CB -1.008 40.808 42.059 -0.405 0.000 0.893 517 L HN 0.363 nan 8.230 nan 0.000 0.432 518 G N -0.401 108.218 108.800 -0.301 0.000 2.422 518 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 518 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 518 G C 1.429 176.151 174.900 -0.296 0.000 1.146 518 G CA 0.865 45.765 45.100 -0.333 0.000 0.769 518 G HN 0.423 nan 8.290 nan 0.000 0.547 519 N N 0.072 118.644 118.700 -0.212 0.000 2.188 519 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 519 N C 2.197 177.611 175.510 -0.159 0.000 1.018 519 N CA 1.025 53.978 53.050 -0.161 0.000 0.858 519 N CB -0.169 38.256 38.487 -0.104 0.000 0.989 519 N HN 0.417 nan 8.380 nan 0.000 0.426 520 Q N 0.420 120.122 119.800 -0.163 0.000 2.119 520 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 520 Q C 1.666 177.557 176.000 -0.181 0.000 0.972 520 Q CA 1.249 56.969 55.803 -0.139 0.000 0.847 520 Q CB -0.049 28.612 28.738 -0.129 0.000 0.903 520 Q HN 0.373 nan 8.270 nan 0.000 0.433 521 N N -0.347 118.191 118.700 -0.270 0.000 2.104 521 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 521 N C 1.632 176.918 175.510 -0.374 0.000 1.024 521 N CA 1.906 54.745 53.050 -0.352 0.000 0.853 521 N CB -0.095 38.058 38.487 -0.557 0.000 1.008 521 N HN 0.003 nan 8.380 nan 0.000 0.424 522 S N 0.088 115.548 115.700 -0.400 0.000 2.368 522 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 522 S C 1.591 175.929 174.600 -0.437 0.000 1.030 522 S CA 0.808 58.717 58.200 -0.485 0.000 0.999 522 S CB -0.319 62.655 63.200 -0.376 0.000 0.844 522 S HN 0.376 nan 8.310 nan 0.000 0.459 523 E N 1.170 121.272 120.200 -0.163 0.000 2.077 523 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 523 E C 1.966 178.568 176.600 0.003 0.000 0.989 523 E CA 0.873 57.283 56.400 0.016 0.000 0.800 523 E CB -0.450 29.264 29.700 0.023 0.000 0.746 523 E HN 0.552 nan 8.360 nan 0.000 0.452 524 M N 0.021 119.586 119.600 -0.058 0.000 2.159 524 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 524 M C 2.224 178.526 176.300 0.005 0.000 1.063 524 M CA 1.418 56.713 55.300 -0.009 0.000 1.110 524 M CB -0.099 32.495 32.600 -0.010 0.000 1.374 524 M HN 0.097 nan 8.290 nan 0.000 0.411 525 C N 0.311 119.553 119.300 -0.097 0.000 2.429 525 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 525 C C 2.368 177.367 174.990 0.015 0.000 1.262 525 C CA 0.875 59.854 59.018 -0.066 0.000 1.733 525 C CB -1.398 26.230 27.740 -0.187 0.000 2.010 525 C HN 0.640 nan 8.230 nan 0.000 0.483 526 F N 0.989 120.965 119.950 0.044 0.000 2.171 526 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 526 F C 2.629 178.447 175.800 0.030 0.000 1.090 526 F CA 1.202 59.221 58.000 0.033 0.000 1.293 526 F CB -0.411 38.597 39.000 0.015 0.000 1.013 526 F HN 0.116 nan 8.300 nan 0.000 0.486 527 S N 0.475 116.297 115.700 0.204 0.000 2.474 527 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 527 S C 1.899 176.555 174.600 0.093 0.000 0.997 527 S CA 0.596 58.869 58.200 0.123 0.000 0.949 527 S CB -0.350 62.903 63.200 0.088 0.000 0.766 527 S HN 0.302 nan 8.310 nan 0.000 0.517 528 L N 0.915 122.202 121.223 0.106 0.000 2.275 528 L HA -0.077 4.263 4.340 -0.000 0.000 0.215 528 L C 2.171 179.077 176.870 0.060 0.000 1.119 528 L CA 1.010 55.899 54.840 0.081 0.000 0.790 528 L CB -0.377 41.763 42.059 0.135 0.000 0.919 528 L HN 0.268 nan 8.230 nan 0.000 0.443 529 K N 0.025 120.480 120.400 0.092 0.000 2.155 529 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 529 K C 2.078 178.703 176.600 0.041 0.000 1.052 529 K CA 0.845 57.176 56.287 0.073 0.000 0.948 529 K CB -0.044 32.516 32.500 0.099 0.000 0.728 529 K HN 0.232 nan 8.250 nan 0.000 0.448 530 L N 1.422 122.670 121.223 0.043 0.000 1.994 530 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 530 L C 1.102 177.976 176.870 0.006 0.000 1.071 530 L CA 1.406 56.259 54.840 0.023 0.000 0.745 530 L CB -0.280 41.794 42.059 0.026 0.000 0.892 530 L HN 0.178 nan 8.230 nan 0.000 0.431 531 K N 0.213 120.611 120.400 -0.003 0.000 2.233 531 K HA 0.063 4.383 4.320 -0.000 0.000 0.239 531 K C 0.079 176.657 176.600 -0.037 0.000 1.064 531 K CA -0.427 55.841 56.287 -0.031 0.000 0.884 531 K CB 0.191 32.657 32.500 -0.056 0.000 1.166 531 K HN 0.029 nan 8.250 nan 0.000 0.512 532 N N 1.654 120.315 118.700 -0.064 0.000 2.635 532 N HA 0.073 4.813 4.740 -0.000 0.000 0.307 532 N C -1.079 174.377 175.510 -0.089 0.000 1.433 532 N CA 0.008 53.026 53.050 -0.053 0.000 0.973 532 N CB 0.576 39.039 38.487 -0.040 0.000 1.304 532 N HN 0.208 nan 8.380 nan 0.000 0.507 533 K N 0.990 121.314 120.400 -0.126 0.000 2.183 533 K HA 0.248 4.568 4.320 -0.000 0.000 0.274 533 K C 0.185 176.787 176.600 0.005 0.000 1.009 533 K CA -0.327 55.828 56.287 -0.219 0.000 0.888 533 K CB 2.235 34.439 32.500 -0.493 0.000 1.078 533 K HN 0.046 nan 8.250 nan 0.000 0.459 534 K N 3.826 124.289 120.400 0.105 0.000 2.213 534 K HA 0.263 4.583 4.320 -0.000 0.000 0.270 534 K C -0.401 176.367 176.600 0.281 0.000 1.002 534 K CA -0.603 55.783 56.287 0.165 0.000 0.868 534 K CB 0.911 33.483 32.500 0.120 0.000 1.093 534 K HN 0.449 nan 8.250 nan 0.000 0.454 535 L N 6.342 127.695 121.223 0.216 0.000 2.331 535 L HA 0.299 4.639 4.340 -0.000 0.000 0.278 535 L C -2.121 174.803 176.870 0.090 0.000 1.106 535 L CA -1.708 53.238 54.840 0.178 0.000 0.824 535 L CB 1.112 43.255 42.059 0.141 0.000 1.142 535 L HN 0.603 nan 8.230 nan 0.000 0.443 536 P HA 0.028 nan 4.420 nan 0.000 0.264 536 P C -2.034 175.272 177.300 0.011 0.000 1.183 536 P CA -0.708 62.405 63.100 0.021 0.000 0.763 536 P CB 0.169 31.863 31.700 -0.010 0.000 0.807 537 P HA -0.249 nan 4.420 nan 0.000 0.216 537 P C 1.277 178.583 177.300 0.010 0.000 1.157 537 P CA 1.194 64.309 63.100 0.025 0.000 0.880 537 P CB -0.346 31.378 31.700 0.040 0.000 0.791 538 F N 0.005 119.877 119.950 -0.130 0.000 2.065 538 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 538 F C 1.858 177.480 175.800 -0.296 0.000 1.112 538 F CA 1.598 59.487 58.000 -0.184 0.000 1.212 538 F CB -1.147 37.740 39.000 -0.187 0.000 0.975 538 F HN -0.230 nan 8.300 nan 0.000 0.476 539 L N 0.537 121.448 121.223 -0.521 0.000 2.027 539 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 539 L C 2.792 179.313 176.870 -0.582 0.000 1.074 539 L CA 2.000 56.304 54.840 -0.893 0.000 0.745 539 L CB -1.922 39.738 42.059 -0.664 0.000 0.898 539 L HN 0.252 nan 8.230 nan 0.000 0.433 540 A N -1.053 121.624 122.820 -0.238 0.000 1.978 540 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 540 A C 2.187 179.717 177.584 -0.091 0.000 1.170 540 A CA 1.541 53.534 52.037 -0.074 0.000 0.636 540 A CB -0.319 18.679 19.000 -0.002 0.000 0.810 540 A HN 0.454 nan 8.150 nan 0.000 0.448 541 E N -0.480 119.618 120.200 -0.170 0.000 2.008 541 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 541 E C 2.060 178.542 176.600 -0.197 0.000 0.986 541 E CA 0.958 57.275 56.400 -0.139 0.000 0.807 541 E CB -0.582 29.050 29.700 -0.112 0.000 0.766 541 E HN 0.666 nan 8.360 nan 0.000 0.450 542 I N 0.180 120.496 120.570 -0.424 0.000 2.315 542 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 542 I C 1.248 177.263 176.117 -0.169 0.000 1.125 542 I CA 1.113 62.160 61.300 -0.421 0.000 1.392 542 I CB 0.075 37.587 38.000 -0.812 0.000 1.065 542 I HN 0.157 nan 8.210 nan 0.000 0.424 543 W N 1.360 122.531 121.300 -0.215 0.000 3.278 543 W HA 0.156 4.816 4.660 -0.000 0.000 0.308 543 W C 0.277 176.721 176.519 -0.125 0.000 1.253 543 W CA -0.412 56.828 57.345 -0.175 0.000 1.759 543 W CB -0.877 28.460 29.460 -0.204 0.000 1.093 543 W HN 0.175 nan 8.180 nan 0.000 0.648 544 D N -0.170 120.284 120.400 0.090 0.000 2.701 544 D HA -0.155 4.485 4.640 -0.000 0.000 0.235 544 D C 0.808 177.184 176.300 0.128 0.000 1.155 544 D CA 0.682 54.732 54.000 0.083 0.000 0.649 544 D CB -1.661 39.186 40.800 0.078 0.000 1.050 544 D HN 0.039 nan 8.370 nan 0.000 0.425 545 V N -0.243 119.734 119.914 0.106 0.000 3.513 545 V HA -0.025 4.095 4.120 -0.000 0.000 0.311 545 V C 0.987 177.279 176.094 0.331 0.000 1.218 545 V CA 0.845 63.196 62.300 0.085 0.000 1.266 545 V CB -0.144 31.666 31.823 -0.020 0.000 1.074 545 V HN 0.196 nan 8.190 nan 0.000 0.421 546 D N 0.000 120.569 120.400 0.282 0.000 6.856 546 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 546 D CA 0.000 54.133 54.000 0.221 0.000 0.868 546 D CB 0.000 40.874 40.800 0.123 0.000 0.688 546 D HN 0.000 nan 8.370 nan 0.000 0.683