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 1ykp_1_L DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRHRH KNDRYLAPLD PNFGGVGRXL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC 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 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N 0.244 123.063 122.820 -0.000 0.000 2.304 302 A HA 0.691 5.012 4.320 0.002 0.000 0.301 302 A C 0.291 177.881 177.584 0.011 0.000 1.132 302 A CA 0.290 52.331 52.037 0.007 0.000 0.819 302 A CB 0.417 19.421 19.000 0.008 0.000 1.094 302 A HN 0.923 nan 8.150 nan 0.000 0.492 303 Q N 0.480 120.288 119.800 0.013 0.000 2.245 303 Q HA 0.500 4.841 4.340 0.002 0.000 0.256 303 Q C -0.628 175.381 176.000 0.015 0.000 0.942 303 Q CA -0.203 55.606 55.803 0.009 0.000 0.896 303 Q CB 0.891 29.628 28.738 -0.001 0.000 1.272 303 Q HN 0.851 nan 8.270 nan 0.000 0.442 304 D N 0.658 121.065 120.400 0.010 0.000 2.483 304 D HA 0.151 4.792 4.640 0.002 0.000 0.220 304 D C 0.307 176.597 176.300 -0.017 0.000 1.173 304 D CA 0.092 54.098 54.000 0.011 0.000 0.964 304 D CB 0.167 40.976 40.800 0.016 0.000 1.046 304 D HN 0.626 nan 8.370 nan 0.000 0.517 305 N N 0.450 119.131 118.700 -0.031 0.000 2.257 305 N HA 0.053 4.794 4.740 0.002 0.000 0.200 305 N C -0.458 174.981 175.510 -0.119 0.000 1.163 305 N CA -0.340 52.672 53.050 -0.064 0.000 0.891 305 N CB 0.471 38.927 38.487 -0.052 0.000 1.067 305 N HN 0.075 nan 8.380 nan 0.000 0.497 306 S N 0.061 115.675 115.700 -0.143 0.000 2.681 306 S HA 0.662 5.134 4.470 0.002 0.000 0.299 306 S C -0.464 173.922 174.600 -0.356 0.000 1.113 306 S CA -0.900 57.110 58.200 -0.317 0.000 1.013 306 S CB 1.866 64.743 63.200 -0.538 0.000 1.076 306 S HN 0.034 nan 8.310 nan 0.000 0.534 307 R N 0.307 120.491 120.500 -0.527 0.000 2.621 307 R HA 0.481 4.823 4.340 0.002 0.000 0.284 307 R C -1.855 174.089 176.300 -0.593 0.000 0.998 307 R CA -0.466 55.417 56.100 -0.362 0.000 0.895 307 R CB 1.129 31.309 30.300 -0.200 0.000 1.195 307 R HN 0.642 nan 8.270 nan 0.000 0.450 308 F N 1.130 121.100 119.950 0.033 0.000 2.427 308 F HA 0.309 4.837 4.527 0.002 0.000 0.346 308 F C 0.802 176.626 175.800 0.040 0.000 1.120 308 F CA -1.066 56.961 58.000 0.045 0.000 1.033 308 F CB 1.610 40.632 39.000 0.036 0.000 1.126 308 F HN 0.027 nan 8.300 nan 0.000 0.462 309 V N 5.095 125.117 119.914 0.180 0.000 2.644 309 V HA -0.138 3.984 4.120 0.002 0.000 0.305 309 V C 0.733 176.889 176.094 0.104 0.000 1.053 309 V CA -0.298 62.061 62.300 0.098 0.000 1.186 309 V CB -0.407 31.425 31.823 0.015 0.000 0.895 309 V HN 0.353 nan 8.190 nan 0.000 0.490 310 I N 4.847 125.466 120.570 0.081 0.000 2.906 310 I HA -0.037 4.134 4.170 0.002 0.000 0.301 310 I C 1.204 177.365 176.117 0.073 0.000 1.221 310 I CA 0.615 61.960 61.300 0.076 0.000 1.435 310 I CB -0.732 37.304 38.000 0.059 0.000 1.345 310 I HN 0.674 nan 8.210 nan 0.000 0.558 311 R N 3.816 124.367 120.500 0.086 0.000 2.585 311 R HA -0.059 4.282 4.340 0.002 0.000 0.275 311 R C 0.210 176.590 176.300 0.134 0.000 1.018 311 R CA -0.029 56.144 56.100 0.121 0.000 1.072 311 R CB 0.195 30.553 30.300 0.096 0.000 0.953 311 R HN 0.485 nan 8.270 nan 0.000 0.419 312 D N 2.873 123.377 120.400 0.174 0.000 2.374 312 D HA 0.028 4.670 4.640 0.002 0.000 0.240 312 D C 0.357 176.834 176.300 0.295 0.000 1.229 312 D CA 0.023 54.123 54.000 0.167 0.000 0.895 312 D CB 0.591 41.449 40.800 0.096 0.000 1.046 312 D HN 0.367 nan 8.370 nan 0.000 0.498 313 R N 2.514 123.140 120.500 0.209 0.000 2.323 313 R HA 0.075 4.416 4.340 0.002 0.000 0.198 313 R C 0.843 177.257 176.300 0.190 0.000 0.988 313 R CA 0.165 56.386 56.100 0.201 0.000 1.041 313 R CB 0.278 30.642 30.300 0.107 0.000 0.926 313 R HN 0.291 nan 8.270 nan 0.000 0.476 314 N N -0.746 118.072 118.700 0.196 0.000 2.280 314 N HA -0.071 4.671 4.740 0.002 0.000 0.192 314 N C 0.532 176.185 175.510 0.239 0.000 1.109 314 N CA 0.304 53.456 53.050 0.169 0.000 0.855 314 N CB 0.266 38.836 38.487 0.138 0.000 0.974 314 N HN 0.405 nan 8.380 nan 0.000 0.482 315 W N 1.348 122.681 121.300 0.055 0.000 2.580 315 W HA 0.035 4.695 4.660 0.000 0.000 0.287 315 W C 0.431 176.934 176.519 -0.027 0.000 1.175 315 W CA 0.451 57.784 57.345 -0.021 0.000 1.409 315 W CB -0.029 29.369 29.460 -0.103 0.000 1.101 315 W HN -0.001 nan 8.180 nan 0.000 0.558 316 H N 1.440 120.614 119.070 0.172 0.000 2.660 316 H HA 0.082 4.640 4.556 0.003 0.000 0.374 316 H C -1.785 173.544 175.328 0.003 0.000 1.291 316 H CA -0.690 55.382 56.048 0.038 0.000 1.437 316 H CB -0.236 29.581 29.762 0.093 0.000 1.509 316 H HN -0.129 nan 8.280 nan 0.000 0.614 317 P HA -0.001 nan 4.420 nan 0.000 0.271 317 P C -0.055 177.302 177.300 0.094 0.000 1.218 317 P CA -0.339 62.808 63.100 0.077 0.000 0.780 317 P CB 0.925 32.668 31.700 0.072 0.000 0.901 318 K N 1.565 122.010 120.400 0.075 0.000 2.230 318 K HA 0.189 4.510 4.320 0.002 0.000 0.253 318 K C 1.559 178.199 176.600 0.066 0.000 1.008 318 K CA -0.092 56.235 56.287 0.067 0.000 0.910 318 K CB -0.141 32.392 32.500 0.055 0.000 0.994 318 K HN 0.476 nan 8.250 nan 0.000 0.495 319 A N 1.296 124.146 122.820 0.051 0.000 1.930 319 A HA -0.089 4.233 4.320 0.002 0.000 0.217 319 A C 0.762 178.370 177.584 0.040 0.000 1.175 319 A CA 0.890 52.953 52.037 0.044 0.000 0.627 319 A CB -0.119 18.898 19.000 0.028 0.000 0.815 319 A HN 0.411 nan 8.150 nan 0.000 0.443 320 L N 1.884 123.127 121.223 0.033 0.000 2.272 320 L HA 0.462 4.803 4.340 0.002 0.000 0.284 320 L C -0.152 176.743 176.870 0.042 0.000 1.045 320 L CA 0.449 55.303 54.840 0.023 0.000 0.842 320 L CB 0.745 42.812 42.059 0.013 0.000 1.224 320 L HN 0.194 nan 8.230 nan 0.000 0.430 321 T N 2.430 117.023 114.554 0.064 0.000 3.150 321 T HA 0.414 4.766 4.350 0.002 0.000 0.383 321 T C -1.959 172.798 174.700 0.094 0.000 1.313 321 T CA -1.636 60.518 62.100 0.091 0.000 1.235 321 T CB 0.898 69.847 68.868 0.135 0.000 1.088 321 T HN 0.398 nan 8.240 nan 0.000 0.556 322 P HA -0.120 nan 4.420 nan 0.000 0.219 322 P C 0.837 178.167 177.300 0.050 0.000 1.144 322 P CA 1.012 64.130 63.100 0.031 0.000 0.806 322 P CB 0.100 31.809 31.700 0.015 0.000 0.771 323 D N -2.828 117.623 120.400 0.085 0.000 2.347 323 D HA -0.085 4.556 4.640 0.002 0.000 0.215 323 D C 0.297 176.701 176.300 0.173 0.000 0.976 323 D CA 0.618 54.670 54.000 0.086 0.000 0.884 323 D CB -0.399 40.443 40.800 0.070 0.000 0.915 323 D HN 0.238 nan 8.370 nan 0.000 0.526 324 Y N 2.200 122.530 120.300 0.049 0.000 2.880 324 Y HA 0.222 4.773 4.550 0.003 0.000 0.329 324 Y C 1.103 177.049 175.900 0.075 0.000 1.156 324 Y CA -1.218 56.948 58.100 0.111 0.000 1.348 324 Y CB -0.398 38.143 38.460 0.135 0.000 1.280 324 Y HN -0.289 nan 8.280 nan 0.000 0.516 325 K N 1.100 121.537 120.400 0.063 0.000 2.071 325 K HA -0.251 4.071 4.320 0.002 0.000 0.217 325 K C 1.635 178.127 176.600 -0.180 0.000 1.054 325 K CA 2.692 58.941 56.287 -0.063 0.000 0.937 325 K CB -0.178 32.290 32.500 -0.053 0.000 0.719 325 K HN 0.557 nan 8.250 nan 0.000 0.454 326 T N 0.675 115.062 114.554 -0.278 0.000 2.803 326 T HA -0.164 4.187 4.350 0.002 0.000 0.269 326 T C 1.979 176.435 174.700 -0.406 0.000 1.052 326 T CA 1.662 63.574 62.100 -0.313 0.000 1.136 326 T CB -0.343 68.356 68.868 -0.280 0.000 0.864 326 T HN 0.448 nan 8.240 nan 0.000 0.467 327 S N 1.079 116.410 115.700 -0.615 0.000 2.474 327 S HA -0.011 4.460 4.470 0.002 0.000 0.235 327 S C 1.953 176.458 174.600 -0.158 0.000 0.997 327 S CA 0.401 58.394 58.200 -0.345 0.000 0.949 327 S CB -0.821 62.218 63.200 -0.269 0.000 0.766 327 S HN 0.509 nan 8.310 nan 0.000 0.517 328 I N 1.855 122.346 120.570 -0.132 0.000 2.208 328 I HA -0.156 4.016 4.170 0.002 0.000 0.245 328 I C 2.768 178.850 176.117 -0.059 0.000 1.097 328 I CA 1.551 62.807 61.300 -0.073 0.000 1.363 328 I CB -0.362 37.603 38.000 -0.058 0.000 1.051 328 I HN 0.494 nan 8.210 nan 0.000 0.413 329 A N 0.114 122.893 122.820 -0.068 0.000 2.267 329 A HA 0.170 4.491 4.320 0.002 0.000 0.213 329 A C 1.366 178.923 177.584 -0.045 0.000 1.192 329 A CA -0.043 51.965 52.037 -0.048 0.000 0.851 329 A CB -0.074 18.901 19.000 -0.042 0.000 0.881 329 A HN 0.328 nan 8.150 nan 0.000 0.494 330 R N 0.863 121.328 120.500 -0.059 0.000 2.997 330 R HA 0.263 4.604 4.340 0.002 0.000 0.358 330 R C -0.707 175.573 176.300 -0.033 0.000 1.191 330 R CA 0.347 56.420 56.100 -0.045 0.000 1.113 330 R CB 0.305 30.576 30.300 -0.049 0.000 1.433 330 R HN 0.371 nan 8.270 nan 0.000 0.584 331 S N -0.532 115.152 115.700 -0.026 0.000 2.547 331 S HA 0.567 5.038 4.470 0.002 0.000 0.281 331 S C -2.707 171.889 174.600 -0.006 0.000 1.118 331 S CA -1.701 56.492 58.200 -0.012 0.000 0.947 331 S CB 2.258 65.451 63.200 -0.011 0.000 1.053 331 S HN -0.088 nan 8.310 nan 0.000 0.482 332 P HA 0.359 nan 4.420 nan 0.000 0.268 332 P C 0.498 177.799 177.300 0.002 0.000 1.205 332 P CA -0.573 62.527 63.100 0.001 0.000 0.771 332 P CB 0.522 32.224 31.700 0.005 0.000 0.858 333 R N 0.682 121.183 120.500 0.002 0.000 2.156 333 R HA 0.096 4.437 4.340 0.002 0.000 0.207 333 R C 0.668 176.971 176.300 0.005 0.000 1.040 333 R CA 0.725 56.826 56.100 0.003 0.000 1.013 333 R CB -0.023 30.278 30.300 0.001 0.000 0.931 333 R HN 0.586 nan 8.270 nan 0.000 0.465 334 Q N 0.371 120.174 119.800 0.005 0.000 2.382 334 Q HA 0.361 4.703 4.340 0.002 0.000 0.229 334 Q C -0.248 175.758 176.000 0.009 0.000 1.006 334 Q CA -0.178 55.629 55.803 0.007 0.000 0.916 334 Q CB 0.783 29.525 28.738 0.006 0.000 1.235 334 Q HN 0.079 nan 8.270 nan 0.000 0.512 335 A N 1.484 124.311 122.820 0.011 0.000 2.351 335 A HA 0.353 4.674 4.320 0.002 0.000 0.257 335 A C 0.081 177.673 177.584 0.013 0.000 1.087 335 A CA -0.487 51.558 52.037 0.013 0.000 0.798 335 A CB 0.203 19.212 19.000 0.015 0.000 1.033 335 A HN 0.653 nan 8.150 nan 0.000 0.488 336 L N 1.663 122.895 121.223 0.014 0.000 2.456 336 L HA 0.172 4.514 4.340 0.002 0.000 0.272 336 L C -0.312 176.567 176.870 0.015 0.000 1.189 336 L CA -0.215 54.633 54.840 0.014 0.000 0.846 336 L CB 0.820 42.888 42.059 0.015 0.000 1.111 336 L HN 0.431 nan 8.230 nan 0.000 0.475 337 V N 2.159 122.082 119.914 0.014 0.000 2.407 337 V HA 0.162 4.284 4.120 0.002 0.000 0.278 337 V C 0.401 176.506 176.094 0.018 0.000 1.037 337 V CA -0.515 61.794 62.300 0.016 0.000 0.900 337 V CB 1.402 33.234 31.823 0.014 0.000 0.983 337 V HN 0.769 nan 8.190 nan 0.000 0.459 338 S N 6.337 122.050 115.700 0.021 0.000 2.481 338 S HA 0.514 4.985 4.470 0.002 0.000 0.276 338 S C -0.023 174.592 174.600 0.025 0.000 1.247 338 S CA -0.268 57.947 58.200 0.025 0.000 1.053 338 S CB 0.023 63.239 63.200 0.027 0.000 0.925 338 S HN 0.664 nan 8.310 nan 0.000 0.491 339 I N 1.056 121.643 120.570 0.028 0.000 2.797 339 I HA 0.751 4.922 4.170 0.002 0.000 0.307 339 I C -2.575 173.563 176.117 0.035 0.000 1.033 339 I CA -2.758 58.559 61.300 0.028 0.000 1.071 339 I CB 0.870 38.885 38.000 0.026 0.000 1.255 339 I HN 0.287 nan 8.210 nan 0.000 0.445 340 P HA 0.316 nan 4.420 nan 0.000 0.276 340 P C -1.233 176.096 177.300 0.048 0.000 1.244 340 P CA -0.457 62.668 63.100 0.041 0.000 0.801 340 P CB 0.555 32.277 31.700 0.037 0.000 1.006 341 Q N 0.378 120.214 119.800 0.059 0.000 2.332 341 Q HA 0.415 4.756 4.340 0.002 0.000 0.263 341 Q C 0.277 176.312 176.000 0.059 0.000 0.979 341 Q CA 0.130 55.978 55.803 0.075 0.000 0.885 341 Q CB 0.648 29.451 28.738 0.109 0.000 1.218 341 Q HN 0.648 nan 8.270 nan 0.000 0.405 342 S N 0.862 116.597 115.700 0.059 0.000 2.840 342 S HA 0.368 4.840 4.470 0.002 0.000 0.307 342 S C 0.455 175.087 174.600 0.053 0.000 1.180 342 S CA -0.865 57.361 58.200 0.045 0.000 0.846 342 S CB 0.293 63.513 63.200 0.034 0.000 1.233 342 S HN 0.697 nan 8.310 nan 0.000 0.548 343 I N 1.347 121.941 120.570 0.040 0.000 2.394 343 I HA -0.072 4.099 4.170 0.002 0.000 0.251 343 I C 2.157 178.299 176.117 0.041 0.000 1.136 343 I CA 1.413 62.739 61.300 0.042 0.000 1.425 343 I CB -0.358 37.659 38.000 0.028 0.000 1.079 343 I HN 0.702 nan 8.210 nan 0.000 0.425 344 S N 0.633 116.353 115.700 0.033 0.000 2.374 344 S HA -0.232 4.239 4.470 0.002 0.000 0.227 344 S C 1.719 176.337 174.600 0.030 0.000 1.037 344 S CA 2.008 60.224 58.200 0.026 0.000 1.024 344 S CB -0.248 62.966 63.200 0.022 0.000 0.861 344 S HN 0.555 nan 8.310 nan 0.000 0.456 345 E N -0.043 120.184 120.200 0.045 0.000 2.276 345 E HA 0.028 4.380 4.350 0.002 0.000 0.193 345 E C 2.092 178.735 176.600 0.072 0.000 0.983 345 E CA 1.044 57.471 56.400 0.045 0.000 0.861 345 E CB -0.162 29.571 29.700 0.056 0.000 0.817 345 E HN 0.634 nan 8.360 nan 0.000 0.485 346 T N -1.892 112.749 114.554 0.146 0.000 3.107 346 T HA 0.074 4.426 4.350 0.002 0.000 0.249 346 T C 0.968 175.817 174.700 0.248 0.000 1.096 346 T CA 0.295 62.580 62.100 0.308 0.000 1.012 346 T CB -0.325 68.727 68.868 0.306 0.000 0.977 346 T HN 0.143 nan 8.240 nan 0.000 0.527 347 T N -1.553 113.067 114.554 0.110 0.000 2.937 347 T HA 0.782 5.133 4.350 0.002 0.000 0.283 347 T C 0.099 174.810 174.700 0.017 0.000 1.012 347 T CA -0.422 61.720 62.100 0.071 0.000 0.997 347 T CB 1.757 70.651 68.868 0.042 0.000 1.136 347 T HN 0.617 nan 8.240 nan 0.000 0.551 348 G N 0.441 109.238 108.800 -0.005 0.000 2.489 348 G HA2 0.570 4.531 3.960 0.002 0.000 0.291 348 G HA3 0.570 4.531 3.960 0.002 0.000 0.291 348 G C -3.186 171.665 174.900 -0.082 0.000 1.487 348 G CA -1.082 44.000 45.100 -0.030 0.000 0.795 348 G HN 0.790 nan 8.290 nan 0.000 0.513 349 P HA 0.224 nan 4.420 nan 0.000 0.268 349 P C -0.939 176.083 177.300 -0.465 0.000 1.205 349 P CA -0.267 62.597 63.100 -0.394 0.000 0.771 349 P CB 1.107 32.418 31.700 -0.649 0.000 0.858 350 N N 1.741 120.159 118.700 -0.471 0.000 2.372 350 N HA 0.212 4.953 4.740 0.002 0.000 0.285 350 N C -1.015 174.216 175.510 -0.467 0.000 1.008 350 N CA -0.772 52.094 53.050 -0.306 0.000 0.880 350 N CB 0.348 38.762 38.487 -0.122 0.000 1.239 350 N HN 0.143 nan 8.380 nan 0.000 0.484 351 F N 1.701 121.653 119.950 0.003 0.000 2.819 351 F HA 0.298 4.826 4.527 0.002 0.000 0.294 351 F C 1.827 177.602 175.800 -0.040 0.000 1.166 351 F CA -0.410 57.582 58.000 -0.013 0.000 1.374 351 F CB 0.010 39.036 39.000 0.044 0.000 0.956 351 F HN 0.420 nan 8.300 nan 0.000 0.509 352 S N -0.720 114.934 115.700 -0.075 0.000 2.399 352 S HA -0.207 4.264 4.470 0.002 0.000 0.231 352 S C 1.216 175.578 174.600 -0.396 0.000 1.022 352 S CA 1.400 59.466 58.200 -0.224 0.000 0.983 352 S CB -0.418 62.563 63.200 -0.366 0.000 0.803 352 S HN 0.596 nan 8.310 nan 0.000 0.480 353 H N -0.481 118.645 119.070 0.093 0.000 2.517 353 H HA 0.395 4.953 4.556 0.003 0.000 0.282 353 H C -0.095 175.233 175.328 0.001 0.000 1.023 353 H CA -0.520 55.557 56.048 0.048 0.000 1.169 353 H CB 0.050 29.824 29.762 0.020 0.000 1.454 353 H HN 0.159 nan 8.280 nan 0.000 0.556 354 L N 1.241 122.424 121.223 -0.065 0.000 2.439 354 L HA 0.286 4.627 4.340 0.002 0.000 0.269 354 L C 0.954 177.605 176.870 -0.365 0.000 1.179 354 L CA -0.030 54.663 54.840 -0.245 0.000 0.828 354 L CB 0.724 42.570 42.059 -0.355 0.000 1.106 354 L HN 0.247 nan 8.230 nan 0.000 0.467 355 G N 4.218 112.850 108.800 -0.280 0.000 2.663 355 G HA2 0.311 4.272 3.960 0.002 0.000 0.320 355 G HA3 0.311 4.272 3.960 0.002 0.000 0.320 355 G C -0.766 174.059 174.900 -0.126 0.000 0.937 355 G CA -0.358 44.659 45.100 -0.139 0.000 1.332 355 G HN 0.371 nan 8.290 nan 0.000 0.461 356 F N 2.196 122.176 119.950 0.051 0.000 2.424 356 F HA 0.399 4.927 4.527 0.003 0.000 0.356 356 F C 1.460 177.287 175.800 0.045 0.000 1.110 356 F CA -0.438 57.594 58.000 0.054 0.000 1.161 356 F CB 1.143 40.178 39.000 0.060 0.000 1.115 356 F HN 0.509 nan 8.300 nan 0.000 0.507 357 G N 1.576 110.515 108.800 0.231 0.000 2.825 357 G HA2 0.205 4.167 3.960 0.002 0.000 0.241 357 G HA3 0.205 4.167 3.960 0.002 0.000 0.241 357 G C 0.906 175.867 174.900 0.102 0.000 1.239 357 G CA -0.014 45.165 45.100 0.132 0.000 0.859 357 G HN 0.908 nan 8.290 nan 0.000 0.598 358 A N -0.432 122.356 122.820 -0.054 0.000 2.119 358 A HA 0.045 4.366 4.320 0.002 0.000 0.217 358 A C 1.665 179.167 177.584 -0.136 0.000 1.153 358 A CA 1.149 53.105 52.037 -0.134 0.000 0.692 358 A CB -0.194 18.631 19.000 -0.292 0.000 0.799 358 A HN 0.641 nan 8.150 nan 0.000 0.458 359 H N -0.532 118.610 119.070 0.120 0.000 2.520 359 H HA 0.113 4.671 4.556 0.002 0.000 0.284 359 H C 0.472 175.818 175.328 0.031 0.000 1.037 359 H CA -0.095 55.968 56.048 0.025 0.000 1.168 359 H CB 0.049 29.819 29.762 0.014 0.000 1.497 359 H HN 0.382 nan 8.280 nan 0.000 0.547 360 D N 0.252 120.819 120.400 0.278 0.000 2.221 360 D HA -0.146 4.496 4.640 0.002 0.000 0.204 360 D C 1.410 177.911 176.300 0.336 0.000 0.982 360 D CA 1.271 55.452 54.000 0.301 0.000 0.857 360 D CB -0.076 40.942 40.800 0.364 0.000 0.934 360 D HN 0.762 nan 8.370 nan 0.000 0.475 361 H N -2.861 116.345 119.070 0.227 0.000 2.592 361 H HA 0.335 4.892 4.556 0.002 0.000 0.279 361 H C -0.507 175.017 175.328 0.326 0.000 1.089 361 H CA -0.537 55.711 56.048 0.333 0.000 1.150 361 H CB 0.347 30.115 29.762 0.010 0.000 1.575 361 H HN -0.223 nan 8.280 nan 0.000 0.547 362 D N 1.171 121.435 120.400 -0.227 0.000 2.438 362 D HA 0.100 4.741 4.640 0.002 0.000 0.257 362 D C 0.466 176.759 176.300 -0.011 0.000 1.148 362 D CA -0.562 53.344 54.000 -0.156 0.000 0.902 362 D CB 0.920 41.532 40.800 -0.312 0.000 1.062 362 D HN 0.199 nan 8.370 nan 0.000 0.518 363 L N 2.801 124.069 121.223 0.075 0.000 2.362 363 L HA -0.050 4.291 4.340 0.002 0.000 0.219 363 L C 1.979 178.926 176.870 0.128 0.000 1.134 363 L CA 0.657 55.533 54.840 0.060 0.000 0.807 363 L CB -0.217 41.889 42.059 0.079 0.000 0.927 363 L HN 0.449 nan 8.230 nan 0.000 0.447 364 L N -1.385 119.911 121.223 0.123 0.000 2.465 364 L HA -0.065 4.276 4.340 0.002 0.000 0.224 364 L C 1.720 178.617 176.870 0.046 0.000 1.145 364 L CA 1.487 56.397 54.840 0.116 0.000 0.834 364 L CB -0.366 41.728 42.059 0.059 0.000 0.944 364 L HN 0.243 nan 8.230 nan 0.000 0.451 365 L N -1.447 119.759 121.223 -0.029 0.000 3.227 365 L HA 0.114 4.455 4.340 0.002 0.000 0.287 365 L C 1.389 178.223 176.870 -0.059 0.000 1.161 365 L CA 0.119 54.889 54.840 -0.118 0.000 1.048 365 L CB 0.041 41.844 42.059 -0.426 0.000 1.541 365 L HN 0.260 nan 8.230 nan 0.000 0.590 366 N N 0.226 118.936 118.700 0.016 0.000 2.521 366 N HA -0.159 4.582 4.740 0.002 0.000 0.188 366 N C 1.150 176.746 175.510 0.144 0.000 1.146 366 N CA 0.892 54.001 53.050 0.097 0.000 0.893 366 N CB -0.033 38.522 38.487 0.114 0.000 0.975 366 N HN 0.335 nan 8.380 nan 0.000 0.451 367 F N 0.867 120.789 119.950 -0.048 0.000 2.557 367 F HA 0.349 4.878 4.527 0.003 0.000 0.278 367 F C 0.178 175.970 175.800 -0.013 0.000 1.051 367 F CA -0.407 57.563 58.000 -0.050 0.000 1.357 367 F CB -0.247 38.697 39.000 -0.094 0.000 1.104 367 F HN 0.037 nan 8.300 nan 0.000 0.654 368 N N 2.315 121.078 118.700 0.106 0.000 2.623 368 N HA -0.275 4.467 4.740 0.002 0.000 0.302 368 N C -0.868 174.596 175.510 -0.077 0.000 1.306 368 N CA 0.617 53.683 53.050 0.027 0.000 0.693 368 N CB -0.348 38.145 38.487 0.010 0.000 1.042 368 N HN 0.461 nan 8.380 nan 0.000 0.511 369 N N 2.617 121.318 118.700 0.001 0.000 2.644 369 N HA 0.143 4.885 4.740 0.002 0.000 0.313 369 N C 0.365 175.890 175.510 0.024 0.000 1.863 369 N CA 0.450 53.495 53.050 -0.008 0.000 0.918 369 N CB 0.737 39.235 38.487 0.019 0.000 1.320 369 N HN 0.792 nan 8.380 nan 0.000 0.490 370 G N 0.460 109.267 108.800 0.012 0.000 2.295 370 G HA2 -0.182 3.779 3.960 0.002 0.000 0.287 370 G HA3 -0.182 3.779 3.960 0.002 0.000 0.287 370 G C 0.274 175.191 174.900 0.028 0.000 1.055 370 G CA 0.346 45.455 45.100 0.015 0.000 0.922 370 G HN 0.668 nan 8.290 nan 0.000 0.503 371 G N -1.857 106.968 108.800 0.042 0.000 2.550 371 G HA2 0.662 4.624 3.960 0.002 0.000 0.293 371 G HA3 0.662 4.624 3.960 0.002 0.000 0.293 371 G C -1.726 173.211 174.900 0.061 0.000 1.402 371 G CA -0.925 44.203 45.100 0.047 0.000 0.784 371 G HN 0.715 nan 8.290 nan 0.000 0.482 372 L N 2.139 123.393 121.223 0.051 0.000 2.307 372 L HA 0.564 4.905 4.340 0.002 0.000 0.284 372 L C -1.776 175.128 176.870 0.057 0.000 1.023 372 L CA -2.305 52.566 54.840 0.052 0.000 0.810 372 L CB 1.361 43.436 42.059 0.027 0.000 1.231 372 L HN 0.311 nan 8.230 nan 0.000 0.423 373 P HA 0.138 nan 4.420 nan 0.000 0.269 373 P C -0.213 177.060 177.300 -0.046 0.000 1.215 373 P CA -0.101 63.025 63.100 0.044 0.000 0.780 373 P CB 0.839 32.597 31.700 0.097 0.000 0.898 374 I N 0.864 121.383 120.570 -0.086 0.000 2.581 374 I HA 0.518 4.690 4.170 0.002 0.000 0.288 374 I C 1.155 177.181 176.117 -0.152 0.000 1.047 374 I CA 0.614 61.857 61.300 -0.095 0.000 1.374 374 I CB 0.497 38.452 38.000 -0.075 0.000 1.423 374 I HN 0.660 nan 8.210 nan 0.000 0.549 375 G N 4.355 113.082 108.800 -0.123 0.000 2.392 375 G HA2 -0.075 3.886 3.960 0.002 0.000 0.677 375 G HA3 -0.075 3.886 3.960 0.002 0.000 0.677 375 G C -1.119 173.708 174.900 -0.120 0.000 1.334 375 G CA -0.989 44.021 45.100 -0.150 0.000 0.961 375 G HN 0.597 nan 8.290 nan 0.000 0.616 376 E N 0.347 120.473 120.200 -0.123 0.000 2.366 376 E HA 0.315 4.666 4.350 0.002 0.000 0.266 376 E C 0.458 177.016 176.600 -0.069 0.000 1.015 376 E CA 0.191 56.539 56.400 -0.087 0.000 0.906 376 E CB 0.541 30.179 29.700 -0.104 0.000 0.979 376 E HN 0.423 nan 8.360 nan 0.000 0.443 377 R N 3.618 124.102 120.500 -0.026 0.000 2.202 377 R HA 0.393 4.735 4.340 0.002 0.000 0.334 377 R C -0.111 176.218 176.300 0.048 0.000 1.036 377 R CA -0.239 55.865 56.100 0.007 0.000 0.878 377 R CB 0.039 30.347 30.300 0.012 0.000 1.067 377 R HN 0.472 nan 8.270 nan 0.000 0.457 378 I N -1.113 119.509 120.570 0.087 0.000 2.934 378 I HA 0.578 4.749 4.170 0.002 0.000 0.306 378 I C -0.597 175.636 176.117 0.194 0.000 1.110 378 I CA -1.319 60.078 61.300 0.161 0.000 1.019 378 I CB 1.946 40.104 38.000 0.263 0.000 1.227 378 I HN 0.376 nan 8.210 nan 0.000 0.434 379 I N 3.757 124.454 120.570 0.211 0.000 2.339 379 I HA 0.408 4.580 4.170 0.002 0.000 0.290 379 I C -0.757 175.541 176.117 0.302 0.000 0.994 379 I CA -0.901 60.528 61.300 0.216 0.000 1.191 379 I CB 1.881 39.961 38.000 0.132 0.000 1.343 379 I HN 0.313 nan 8.210 nan 0.000 0.458 380 V N 6.463 126.603 119.914 0.377 0.000 2.370 380 V HA 0.773 4.894 4.120 0.002 0.000 0.283 380 V C 0.154 176.450 176.094 0.338 0.000 1.023 380 V CA -0.305 62.273 62.300 0.462 0.000 0.857 380 V CB 1.157 33.338 31.823 0.596 0.000 0.985 380 V HN 0.830 nan 8.190 nan 0.000 0.443 381 A N 3.642 126.528 122.820 0.110 0.000 2.515 381 A HA 1.071 5.393 4.320 0.002 0.000 0.296 381 A C -0.013 177.306 177.584 -0.442 0.000 1.094 381 A CA -0.010 51.836 52.037 -0.319 0.000 0.718 381 A CB 2.246 21.161 19.000 -0.140 0.000 1.307 381 A HN 1.352 nan 8.150 nan 0.000 0.408 382 G N -0.331 108.039 108.800 -0.717 0.000 2.428 382 G HA2 0.570 4.531 3.960 0.002 0.000 0.305 382 G HA3 0.570 4.531 3.960 0.002 0.000 0.305 382 G C -1.390 173.499 174.900 -0.018 0.000 1.260 382 G CA -0.397 44.605 45.100 -0.164 0.000 0.853 382 G HN 0.858 nan 8.290 nan 0.000 0.480 383 R N -1.308 119.236 120.500 0.074 0.000 2.808 383 R HA 0.731 5.072 4.340 0.002 0.000 0.272 383 R C -1.751 174.541 176.300 -0.013 0.000 0.995 383 R CA -0.601 55.436 56.100 -0.104 0.000 0.917 383 R CB 2.393 32.431 30.300 -0.437 0.000 1.217 383 R HN 0.486 nan 8.270 nan 0.000 0.471 384 V N 3.968 123.850 119.914 -0.054 0.000 2.482 384 V HA 0.407 4.528 4.120 0.002 0.000 0.295 384 V C -0.190 175.867 176.094 -0.062 0.000 1.026 384 V CA -0.665 61.613 62.300 -0.035 0.000 0.856 384 V CB 1.296 33.127 31.823 0.013 0.000 1.001 384 V HN 0.621 nan 8.190 nan 0.000 0.424 385 V N 1.314 121.190 119.914 -0.063 0.000 3.158 385 V HA 0.911 5.033 4.120 0.002 0.000 0.315 385 V C -0.540 175.548 176.094 -0.011 0.000 1.148 385 V CA -0.619 61.655 62.300 -0.043 0.000 1.042 385 V CB 2.286 34.074 31.823 -0.058 0.000 1.101 385 V HN 0.785 nan 8.190 nan 0.000 0.448 386 D N -0.037 120.375 120.400 0.021 0.000 2.595 386 D HA 0.298 4.939 4.640 0.002 0.000 0.268 386 D C 0.576 176.852 176.300 -0.041 0.000 1.181 386 D CA -0.470 53.548 54.000 0.030 0.000 1.085 386 D CB 0.984 41.850 40.800 0.110 0.000 1.186 386 D HN 0.578 nan 8.370 nan 0.000 0.621 387 Q N -1.635 118.078 119.800 -0.146 0.000 2.472 387 Q HA 0.025 4.367 4.340 0.002 0.000 0.208 387 Q C 0.863 176.667 176.000 -0.326 0.000 0.958 387 Q CA 0.628 56.275 55.803 -0.261 0.000 0.932 387 Q CB -0.154 28.381 28.738 -0.338 0.000 1.007 387 Q HN 0.480 nan 8.270 nan 0.000 0.508 388 Y N -0.701 119.592 120.300 -0.011 0.000 2.482 388 Y HA 0.151 4.703 4.550 0.003 0.000 0.270 388 Y C 1.489 177.378 175.900 -0.019 0.000 1.152 388 Y CA 0.245 58.335 58.100 -0.015 0.000 1.292 388 Y CB 0.929 39.381 38.460 -0.012 0.000 1.070 388 Y HN 0.204 nan 8.280 nan 0.000 0.528 389 G N 0.862 109.710 108.800 0.079 0.000 2.131 389 G HA2 -0.266 3.696 3.960 0.002 0.000 0.223 389 G HA3 -0.266 3.696 3.960 0.002 0.000 0.223 389 G C 0.064 174.987 174.900 0.039 0.000 0.990 389 G CA -0.280 44.843 45.100 0.038 0.000 0.671 389 G HN 0.262 nan 8.290 nan 0.000 0.521 390 K N 0.555 120.995 120.400 0.067 0.000 2.143 390 K HA 0.512 4.833 4.320 0.002 0.000 0.272 390 K C -2.401 174.209 176.600 0.016 0.000 1.001 390 K CA -2.110 54.206 56.287 0.048 0.000 0.915 390 K CB 1.448 33.999 32.500 0.085 0.000 1.047 390 K HN -0.022 nan 8.250 nan 0.000 0.458 391 P HA 0.028 nan 4.420 nan 0.000 0.272 391 P C -1.109 176.188 177.300 -0.006 0.000 1.223 391 P CA -0.345 62.728 63.100 -0.046 0.000 0.784 391 P CB 0.706 32.372 31.700 -0.056 0.000 0.923 392 V N 4.674 124.584 119.914 -0.007 0.000 2.250 392 V HA 0.251 4.373 4.120 0.002 0.000 0.268 392 V C -1.898 174.214 176.094 0.031 0.000 1.043 392 V CA -1.730 60.587 62.300 0.029 0.000 0.814 392 V CB 0.783 32.631 31.823 0.041 0.000 1.072 392 V HN 0.568 nan 8.190 nan 0.000 0.451 393 P HA 0.212 nan 4.420 nan 0.000 0.275 393 P C -0.159 177.177 177.300 0.061 0.000 1.228 393 P CA -0.066 63.060 63.100 0.043 0.000 0.786 393 P CB 0.491 32.215 31.700 0.039 0.000 0.927 394 N N -1.893 116.846 118.700 0.064 0.000 2.725 394 N HA -0.160 4.581 4.740 0.002 0.000 0.251 394 N C -0.339 175.244 175.510 0.122 0.000 1.031 394 N CA 1.023 54.123 53.050 0.083 0.000 0.720 394 N CB -2.312 36.218 38.487 0.072 0.000 0.930 394 N HN 0.453 nan 8.380 nan 0.000 0.543 395 T N 0.061 114.686 114.554 0.118 0.000 2.888 395 T HA 0.545 4.897 4.350 0.002 0.000 0.284 395 T C -0.214 174.587 174.700 0.169 0.000 1.017 395 T CA -0.786 61.406 62.100 0.154 0.000 1.022 395 T CB 0.997 69.938 68.868 0.121 0.000 1.013 395 T HN 0.252 nan 8.240 nan 0.000 0.465 396 L N 5.211 126.564 121.223 0.216 0.000 2.416 396 L HA 0.536 4.877 4.340 0.002 0.000 0.272 396 L C -0.918 176.016 176.870 0.106 0.000 1.161 396 L CA 0.324 55.245 54.840 0.136 0.000 0.845 396 L CB 0.688 42.693 42.059 -0.090 0.000 1.119 396 L HN 0.382 nan 8.230 nan 0.000 0.464 397 V N 5.323 125.319 119.914 0.137 0.000 2.488 397 V HA 0.451 4.573 4.120 0.002 0.000 0.293 397 V C -0.453 175.771 176.094 0.217 0.000 1.027 397 V CA -0.680 61.727 62.300 0.177 0.000 0.862 397 V CB 1.626 33.553 31.823 0.174 0.000 1.008 397 V HN 0.840 nan 8.190 nan 0.000 0.428 398 E N 4.752 125.025 120.200 0.122 0.000 2.263 398 E HA 0.889 5.241 4.350 0.002 0.000 0.264 398 E C -0.810 175.693 176.600 -0.162 0.000 0.923 398 E CA -0.959 55.483 56.400 0.069 0.000 0.802 398 E CB 2.501 32.285 29.700 0.140 0.000 1.228 398 E HN 0.687 nan 8.360 nan 0.000 0.417 399 M N -0.051 119.379 119.600 -0.283 0.000 2.421 399 M HA 0.686 5.167 4.480 0.002 0.000 0.287 399 M C -1.992 174.264 176.300 -0.073 0.000 1.183 399 M CA -0.673 54.303 55.300 -0.541 0.000 0.916 399 M CB 1.052 32.782 32.600 -1.451 0.000 1.701 399 M HN 0.601 nan 8.290 nan 0.000 0.470 400 W N 0.998 122.178 121.300 -0.199 0.000 3.083 400 W HA 0.890 5.552 4.660 0.003 0.000 0.333 400 W C -1.527 175.028 176.519 0.059 0.000 1.217 400 W CA -0.494 56.806 57.345 -0.074 0.000 1.170 400 W CB 0.972 30.412 29.460 -0.034 0.000 1.437 400 W HN 1.177 nan 8.180 nan 0.000 0.557 401 Q N 1.074 121.008 119.800 0.223 0.000 2.869 401 Q HA 0.778 5.119 4.340 0.002 0.000 0.322 401 Q C -1.399 174.684 176.000 0.139 0.000 0.832 401 Q CA -1.206 54.663 55.803 0.110 0.000 0.791 401 Q CB 1.353 30.094 28.738 0.005 0.000 1.412 401 Q HN 0.909 nan 8.270 nan 0.000 0.483 402 A N 0.680 123.436 122.820 -0.106 0.000 2.298 402 A HA 0.681 5.002 4.320 0.002 0.000 0.302 402 A C -0.319 177.220 177.584 -0.075 0.000 1.177 402 A CA -0.042 51.780 52.037 -0.358 0.000 0.912 402 A CB 0.183 18.672 19.000 -0.851 0.000 1.331 402 A HN 0.829 nan 8.150 nan 0.000 0.504 403 N N -1.161 117.467 118.700 -0.121 0.000 2.531 403 N HA 0.420 5.162 4.740 0.002 0.000 0.301 403 N C 0.825 176.169 175.510 -0.277 0.000 1.310 403 N CA 0.235 53.123 53.050 -0.270 0.000 0.949 403 N CB -0.139 38.237 38.487 -0.185 0.000 1.111 403 N HN 0.599 nan 8.380 nan 0.000 0.565 404 A N -1.875 120.749 122.820 -0.327 0.000 2.121 404 A HA 0.148 4.469 4.320 0.002 0.000 0.218 404 A C 1.613 179.133 177.584 -0.107 0.000 1.154 404 A CA 1.356 53.257 52.037 -0.227 0.000 0.679 404 A CB -1.299 17.558 19.000 -0.239 0.000 0.795 404 A HN 0.801 nan 8.150 nan 0.000 0.458 405 G N -2.717 106.049 108.800 -0.057 0.000 3.192 405 G HA2 0.404 4.365 3.960 0.002 0.000 0.239 405 G HA3 0.404 4.365 3.960 0.002 0.000 0.239 405 G C 1.008 176.023 174.900 0.192 0.000 1.084 405 G CA 0.452 45.582 45.100 0.050 0.000 0.784 405 G HN 1.501 nan 8.290 nan 0.000 0.540 406 G N -0.172 108.694 108.800 0.111 0.000 2.175 406 G HA2 -0.256 3.706 3.960 0.002 0.000 0.244 406 G HA3 -0.256 3.706 3.960 0.002 0.000 0.244 406 G C 0.451 175.349 174.900 -0.003 0.000 0.982 406 G CA 0.240 45.442 45.100 0.169 0.000 0.641 406 G HN 0.683 nan 8.290 nan 0.000 0.527 407 R N 0.974 121.487 120.500 0.020 0.000 2.308 407 R HA 0.634 4.976 4.340 0.002 0.000 0.305 407 R C 0.002 176.201 176.300 -0.168 0.000 1.053 407 R CA -0.491 55.612 56.100 0.006 0.000 0.957 407 R CB 0.148 30.480 30.300 0.054 0.000 1.022 407 R HN 0.466 nan 8.270 nan 0.000 0.461 408 H N 1.673 120.733 119.070 -0.017 0.000 2.502 408 H HA 0.378 4.935 4.556 0.002 0.000 0.338 408 H C -0.340 175.013 175.328 0.042 0.000 1.155 408 H CA -0.752 55.300 56.048 0.008 0.000 1.237 408 H CB 1.178 30.925 29.762 -0.026 0.000 1.534 408 H HN 0.377 nan 8.280 nan 0.000 0.523 409 R N 2.862 123.447 120.500 0.141 0.000 2.408 409 R HA 0.169 4.511 4.340 0.002 0.000 0.308 409 R C -1.146 175.237 176.300 0.139 0.000 1.210 409 R CA -0.099 56.041 56.100 0.068 0.000 1.115 409 R CB -0.432 29.822 30.300 -0.077 0.000 1.127 409 R HN 0.694 nan 8.270 nan 0.000 0.523 410 H N 2.175 121.267 119.070 0.035 0.000 3.140 410 H HA 0.086 4.644 4.556 0.003 0.000 0.336 410 H C -0.346 174.991 175.328 0.016 0.000 1.142 410 H CA -0.579 55.476 56.048 0.011 0.000 1.308 410 H CB 1.485 31.246 29.762 -0.003 0.000 1.970 410 H HN 0.331 nan 8.280 nan 0.000 0.521 411 K N 1.875 122.384 120.400 0.182 0.000 2.209 411 K HA -0.041 4.281 4.320 0.002 0.000 0.204 411 K C 0.955 177.674 176.600 0.199 0.000 1.048 411 K CA 1.633 58.008 56.287 0.147 0.000 0.940 411 K CB 0.049 32.582 32.500 0.055 0.000 0.729 411 K HN 0.496 nan 8.250 nan 0.000 0.451 412 N N 0.595 119.497 118.700 0.336 0.000 2.314 412 N HA -0.038 4.703 4.740 0.002 0.000 0.200 412 N C -0.563 174.967 175.510 0.033 0.000 1.135 412 N CA -0.087 53.034 53.050 0.117 0.000 0.835 412 N CB 0.341 38.861 38.487 0.056 0.000 0.989 412 N HN 0.027 nan 8.380 nan 0.000 0.478 413 D N 0.964 121.400 120.400 0.060 0.000 2.428 413 D HA 0.148 4.790 4.640 0.002 0.000 0.221 413 D C 0.540 176.906 176.300 0.111 0.000 1.123 413 D CA -0.346 53.693 54.000 0.066 0.000 0.869 413 D CB 0.530 41.393 40.800 0.106 0.000 1.032 413 D HN -0.083 nan 8.370 nan 0.000 0.506 414 R N 2.502 123.072 120.500 0.116 0.000 2.300 414 R HA 0.010 4.352 4.340 0.002 0.000 0.199 414 R C 0.121 176.522 176.300 0.168 0.000 0.920 414 R CA -0.381 55.788 56.100 0.115 0.000 1.046 414 R CB -0.950 29.402 30.300 0.086 0.000 0.984 414 R HN 0.451 nan 8.270 nan 0.000 0.493 415 Y N 2.850 123.172 120.300 0.037 0.000 2.810 415 Y HA -0.147 4.405 4.550 0.003 0.000 0.332 415 Y C 1.636 177.561 175.900 0.041 0.000 1.243 415 Y CA -0.334 57.792 58.100 0.044 0.000 1.537 415 Y CB 0.531 39.025 38.460 0.056 0.000 1.265 415 Y HN 0.016 nan 8.280 nan 0.000 0.572 416 L N 3.424 124.468 121.223 -0.297 0.000 2.191 416 L HA 0.095 4.437 4.340 0.002 0.000 0.212 416 L C 1.236 177.842 176.870 -0.441 0.000 1.103 416 L CA 0.829 55.473 54.840 -0.327 0.000 0.769 416 L CB -1.121 40.822 42.059 -0.193 0.000 0.908 416 L HN 0.640 nan 8.230 nan 0.000 0.438 417 A N 2.128 124.444 122.820 -0.840 0.000 2.477 417 A HA 0.401 4.722 4.320 0.002 0.000 0.246 417 A C -1.891 175.565 177.584 -0.214 0.000 1.078 417 A CA -1.027 50.740 52.037 -0.449 0.000 0.770 417 A CB -0.584 18.159 19.000 -0.429 0.000 1.011 417 A HN 0.205 nan 8.150 nan 0.000 0.494 418 P HA 0.235 nan 4.420 nan 0.000 0.273 418 P C -0.347 176.934 177.300 -0.033 0.000 1.250 418 P CA -0.285 62.778 63.100 -0.062 0.000 0.793 418 P CB 0.591 32.264 31.700 -0.045 0.000 1.011 419 L N 0.573 121.790 121.223 -0.009 0.000 2.439 419 L HA 0.251 4.593 4.340 0.002 0.000 0.261 419 L C 0.899 177.774 176.870 0.009 0.000 1.153 419 L CA 0.008 54.852 54.840 0.006 0.000 0.808 419 L CB 0.216 42.286 42.059 0.019 0.000 1.126 419 L HN 0.382 nan 8.230 nan 0.000 0.460 420 D N 2.045 122.457 120.400 0.020 0.000 2.425 420 D HA 0.262 4.904 4.640 0.002 0.000 0.240 420 D C -1.962 174.388 176.300 0.082 0.000 1.080 420 D CA -2.024 51.998 54.000 0.036 0.000 0.836 420 D CB 2.138 42.946 40.800 0.013 0.000 1.125 420 D HN 0.107 nan 8.370 nan 0.000 0.525 421 P HA -0.067 nan 4.420 nan 0.000 0.218 421 P C -0.181 177.304 177.300 0.309 0.000 1.146 421 P CA 1.064 64.282 63.100 0.197 0.000 0.813 421 P CB 0.195 31.973 31.700 0.129 0.000 0.778 422 N N -1.718 117.126 118.700 0.240 0.000 2.376 422 N HA 0.264 5.006 4.740 0.002 0.000 0.249 422 N C -0.674 175.059 175.510 0.372 0.000 1.140 422 N CA -0.197 53.046 53.050 0.322 0.000 0.870 422 N CB -0.166 38.444 38.487 0.206 0.000 1.124 422 N HN 0.090 nan 8.380 nan 0.000 0.505 423 F N -1.137 118.765 119.950 -0.079 0.000 2.604 423 F HA 0.494 5.023 4.527 0.002 0.000 0.316 423 F C 0.759 176.030 175.800 -0.881 0.000 1.136 423 F CA -0.902 56.921 58.000 -0.295 0.000 0.989 423 F CB 1.350 40.246 39.000 -0.173 0.000 1.258 423 F HN -0.033 nan 8.300 nan 0.000 0.451 424 G N 1.578 109.548 108.800 -1.383 0.000 2.556 424 G HA2 0.381 4.342 3.960 0.002 0.000 0.209 424 G HA3 0.381 4.342 3.960 0.002 0.000 0.209 424 G C 0.992 175.405 174.900 -0.813 0.000 1.159 424 G CA 0.275 44.661 45.100 -1.189 0.000 0.828 424 G HN 1.778 nan 8.290 nan 0.000 0.553 425 G N -1.307 106.841 108.800 -1.087 0.000 2.135 425 G HA2 -0.032 3.930 3.960 0.002 0.000 0.183 425 G HA3 -0.032 3.930 3.960 0.002 0.000 0.183 425 G C -0.181 174.618 174.900 -0.168 0.000 1.004 425 G CA 0.020 44.788 45.100 -0.555 0.000 0.677 425 G HN 1.052 nan 8.290 nan 0.000 0.512 426 V N -0.786 119.020 119.914 -0.180 0.000 2.876 426 V HA 1.024 5.145 4.120 0.002 0.000 0.312 426 V C 0.552 176.618 176.094 -0.046 0.000 1.085 426 V CA -0.125 62.149 62.300 -0.043 0.000 0.945 426 V CB 1.976 33.792 31.823 -0.013 0.000 1.017 426 V HN 1.433 nan 8.190 nan 0.000 0.428 427 G N 2.428 111.212 108.800 -0.026 0.000 2.632 427 G HA2 0.804 4.766 3.960 0.002 0.000 0.292 427 G HA3 0.804 4.766 3.960 0.002 0.000 0.292 427 G C -1.479 173.512 174.900 0.152 0.000 1.465 427 G CA -0.803 44.334 45.100 0.061 0.000 0.824 427 G HN 0.957 nan 8.290 nan 0.000 0.509 431 T N -0.739 113.837 114.554 0.038 0.000 2.855 431 T HA 0.436 4.787 4.350 0.002 0.000 0.314 431 T C 0.063 174.792 174.700 0.047 0.000 1.077 431 T CA 0.145 62.289 62.100 0.074 0.000 1.095 431 T CB 0.482 69.411 68.868 0.102 0.000 0.987 431 T HN 0.675 nan 8.240 nan 0.000 0.546 432 D N 0.137 120.580 120.400 0.071 0.000 2.511 432 D HA 0.279 4.920 4.640 0.002 0.000 0.276 432 D C 1.306 177.647 176.300 0.068 0.000 1.220 432 D CA -0.678 53.358 54.000 0.060 0.000 1.077 432 D CB -0.000 40.842 40.800 0.071 0.000 1.126 432 D HN 0.424 nan 8.370 nan 0.000 0.583 433 S N -1.176 114.563 115.700 0.065 0.000 2.469 433 S HA -0.125 4.346 4.470 0.002 0.000 0.238 433 S C 0.692 175.326 174.600 0.056 0.000 0.998 433 S CA 0.843 59.076 58.200 0.056 0.000 0.957 433 S CB -0.303 62.927 63.200 0.051 0.000 0.764 433 S HN 0.501 nan 8.310 nan 0.000 0.514 434 D N 0.641 121.097 120.400 0.093 0.000 2.342 434 D HA 0.249 4.891 4.640 0.002 0.000 0.221 434 D C 1.263 177.474 176.300 -0.148 0.000 1.101 434 D CA 0.439 54.465 54.000 0.044 0.000 0.837 434 D CB 0.322 41.255 40.800 0.222 0.000 0.938 434 D HN 0.493 nan 8.370 nan 0.000 0.508 435 G N 1.211 109.976 108.800 -0.058 0.000 2.153 435 G HA2 -0.311 3.650 3.960 0.002 0.000 0.252 435 G HA3 -0.311 3.650 3.960 0.002 0.000 0.252 435 G C -0.062 174.760 174.900 -0.130 0.000 0.994 435 G CA -0.045 44.997 45.100 -0.096 0.000 0.698 435 G HN 0.363 nan 8.290 nan 0.000 0.521 436 Y N -0.090 120.241 120.300 0.051 0.000 2.308 436 Y HA 0.568 5.119 4.550 0.002 0.000 0.329 436 Y C 0.690 176.616 175.900 0.043 0.000 1.111 436 Y CA -0.582 57.530 58.100 0.019 0.000 1.179 436 Y CB 0.851 39.285 38.460 -0.044 0.000 1.201 436 Y HN 0.402 nan 8.280 nan 0.000 0.483 437 Y N -0.017 120.386 120.300 0.173 0.000 2.536 437 Y HA 0.836 5.387 4.550 0.002 0.000 0.347 437 Y C -0.873 174.997 175.900 -0.050 0.000 1.000 437 Y CA -1.337 56.763 58.100 0.001 0.000 1.051 437 Y CB 1.776 40.256 38.460 0.034 0.000 1.259 437 Y HN 0.473 nan 8.280 nan 0.000 0.468 438 S N 1.801 117.360 115.700 -0.236 0.000 2.550 438 S HA 0.805 5.276 4.470 0.002 0.000 0.270 438 S C -1.820 172.549 174.600 -0.385 0.000 1.145 438 S CA -0.769 57.279 58.200 -0.253 0.000 0.852 438 S CB 1.336 64.455 63.200 -0.134 0.000 1.119 438 S HN 0.649 nan 8.310 nan 0.000 0.465 439 F N 0.460 120.582 119.950 0.287 0.000 2.603 439 F HA 0.679 5.207 4.527 0.002 0.000 0.317 439 F C 0.351 176.269 175.800 0.197 0.000 1.066 439 F CA -0.853 57.307 58.000 0.266 0.000 0.941 439 F CB 2.112 41.252 39.000 0.233 0.000 1.291 439 F HN 0.614 nan 8.300 nan 0.000 0.472 440 R N 1.293 121.997 120.500 0.340 0.000 2.437 440 R HA 0.683 5.025 4.340 0.002 0.000 0.310 440 R C -0.999 175.439 176.300 0.229 0.000 0.955 440 R CA 0.013 56.249 56.100 0.226 0.000 0.851 440 R CB 1.935 32.314 30.300 0.132 0.000 1.161 440 R HN 0.896 nan 8.270 nan 0.000 0.446 441 T N 2.853 117.536 114.554 0.215 0.000 2.626 441 T HA 0.515 4.867 4.350 0.002 0.000 0.299 441 T C -1.354 173.423 174.700 0.128 0.000 1.181 441 T CA -0.663 61.568 62.100 0.220 0.000 1.053 441 T CB 0.817 69.828 68.868 0.239 0.000 1.566 441 T HN 0.545 nan 8.240 nan 0.000 0.486 442 I N 0.191 120.791 120.570 0.050 0.000 2.433 442 I HA 0.666 4.837 4.170 0.002 0.000 0.292 442 I C -0.143 175.863 176.117 -0.185 0.000 1.001 442 I CA -1.070 60.146 61.300 -0.140 0.000 1.119 442 I CB 1.450 39.252 38.000 -0.329 0.000 1.289 442 I HN 0.540 nan 8.210 nan 0.000 0.438 443 K N 7.279 127.541 120.400 -0.229 0.000 2.440 443 K HA 0.119 4.440 4.320 0.002 0.000 0.275 443 K C -2.123 174.285 176.600 -0.320 0.000 1.082 443 K CA -0.849 55.209 56.287 -0.382 0.000 1.135 443 K CB 0.284 32.493 32.500 -0.485 0.000 0.864 443 K HN 0.502 nan 8.250 nan 0.000 0.479 444 P HA 0.083 nan 4.420 nan 0.000 0.274 444 P C -0.207 176.999 177.300 -0.157 0.000 1.237 444 P CA -0.399 62.587 63.100 -0.189 0.000 0.793 444 P CB 1.026 32.636 31.700 -0.149 0.000 0.977 445 G N 1.224 109.974 108.800 -0.083 0.000 2.462 445 G HA2 0.553 4.514 3.960 0.002 0.000 0.319 445 G HA3 0.553 4.514 3.960 0.002 0.000 0.319 445 G C -2.565 172.398 174.900 0.104 0.000 1.171 445 G CA -1.568 43.530 45.100 -0.003 0.000 0.920 445 G HN 0.353 nan 8.290 nan 0.000 0.499 446 P HA 0.320 nan 4.420 nan 0.000 0.275 446 P C -1.451 176.046 177.300 0.328 0.000 1.266 446 P CA -0.106 63.085 63.100 0.152 0.000 0.793 446 P CB 0.715 32.498 31.700 0.138 0.000 1.074 447 Y N -3.600 116.839 120.300 0.232 0.000 2.558 447 Y HA 0.646 5.198 4.550 0.003 0.000 0.333 447 Y C -3.217 172.612 175.900 -0.118 0.000 1.125 447 Y CA -3.111 54.981 58.100 -0.013 0.000 1.039 447 Y CB 0.681 39.032 38.460 -0.182 0.000 1.331 447 Y HN 0.153 nan 8.280 nan 0.000 0.456 448 P HA 0.297 nan 4.420 nan 0.000 0.284 448 P C -1.237 175.994 177.300 -0.115 0.000 1.258 448 P CA 0.101 62.704 63.100 -0.829 0.000 0.824 448 P CB 1.296 32.084 31.700 -1.520 0.000 1.038 449 W N 0.667 121.743 121.300 -0.373 0.000 3.118 449 W HA 0.442 5.103 4.660 0.002 0.000 0.328 449 W C -1.087 175.353 176.519 -0.133 0.000 1.239 449 W CA -1.258 55.998 57.345 -0.149 0.000 1.176 449 W CB 0.383 29.835 29.460 -0.014 0.000 1.433 449 W HN 0.199 nan 8.180 nan 0.000 0.562 450 R N 2.384 122.838 120.500 -0.077 0.000 2.308 450 R HA 0.175 4.517 4.340 0.002 0.000 0.325 450 R C -0.144 175.939 176.300 -0.361 0.000 1.161 450 R CA 0.122 56.091 56.100 -0.219 0.000 1.022 450 R CB 0.374 30.624 30.300 -0.083 0.000 1.091 450 R HN 0.557 nan 8.270 nan 0.000 0.497 451 N N 1.303 119.601 118.700 -0.670 0.000 3.490 451 N HA 0.117 4.859 4.740 0.002 0.000 0.213 451 N C 0.348 175.603 175.510 -0.425 0.000 1.237 451 N CA 0.345 52.967 53.050 -0.713 0.000 1.142 451 N CB 0.382 37.957 38.487 -1.520 0.000 1.246 451 N HN 0.416 nan 8.380 nan 0.000 0.684 452 G N -0.323 108.218 108.800 -0.431 0.000 2.502 452 G HA2 0.401 4.362 3.960 0.002 0.000 0.305 452 G HA3 0.401 4.362 3.960 0.002 0.000 0.305 452 G C -1.898 172.865 174.900 -0.229 0.000 1.190 452 G CA -0.903 44.048 45.100 -0.249 0.000 0.933 452 G HN 0.263 nan 8.290 nan 0.000 0.503 453 P HA -0.001 nan 4.420 nan 0.000 0.226 453 P C 0.450 177.691 177.300 -0.098 0.000 1.153 453 P CA 0.927 63.962 63.100 -0.109 0.000 0.777 453 P CB 0.413 32.077 31.700 -0.060 0.000 0.794 454 N N -0.025 118.629 118.700 -0.077 0.000 2.664 454 N HA 0.076 4.817 4.740 0.002 0.000 0.287 454 N C -1.425 174.103 175.510 0.030 0.000 1.869 454 N CA -0.187 52.869 53.050 0.010 0.000 0.832 454 N CB -0.184 38.373 38.487 0.117 0.000 1.293 454 N HN -0.253 nan 8.380 nan 0.000 0.498 455 D N 0.334 120.618 120.400 -0.193 0.000 2.177 455 D HA 0.306 4.947 4.640 0.002 0.000 0.247 455 D C -0.544 175.673 176.300 -0.137 0.000 1.063 455 D CA 0.179 54.100 54.000 -0.132 0.000 0.867 455 D CB 0.740 41.282 40.800 -0.430 0.000 1.168 455 D HN 0.235 nan 8.370 nan 0.000 0.445 456 W N 2.152 123.533 121.300 0.136 0.000 2.619 456 W HA 0.320 4.981 4.660 0.002 0.000 0.327 456 W C 0.418 176.970 176.519 0.055 0.000 1.027 456 W CA -0.911 56.503 57.345 0.116 0.000 1.233 456 W CB 1.051 30.517 29.460 0.009 0.000 1.370 456 W HN -0.111 nan 8.180 nan 0.000 0.453 457 R N 3.153 123.641 120.500 -0.021 0.000 2.491 457 R HA 0.220 4.562 4.340 0.002 0.000 0.283 457 R C -2.194 174.041 176.300 -0.109 0.000 1.072 457 R CA -1.726 54.191 56.100 -0.305 0.000 1.048 457 R CB -0.022 29.779 30.300 -0.832 0.000 0.983 457 R HN 0.117 nan 8.270 nan 0.000 0.450 458 P HA 0.011 nan 4.420 nan 0.000 0.272 458 P C -0.645 176.775 177.300 0.200 0.000 1.230 458 P CA -0.231 62.913 63.100 0.073 0.000 0.788 458 P CB 0.460 32.184 31.700 0.041 0.000 0.949 459 A N 2.731 125.642 122.820 0.152 0.000 2.573 459 A HA 0.167 4.488 4.320 0.002 0.000 0.250 459 A C 0.519 178.217 177.584 0.191 0.000 1.049 459 A CA 0.787 52.898 52.037 0.125 0.000 0.767 459 A CB -1.030 18.044 19.000 0.123 0.000 0.965 459 A HN 0.755 nan 8.150 nan 0.000 0.514 460 H N -0.196 118.901 119.070 0.045 0.000 2.960 460 H HA 0.741 5.298 4.556 0.002 0.000 0.323 460 H C -1.704 173.450 175.328 -0.290 0.000 1.326 460 H CA -1.226 54.669 56.048 -0.255 0.000 1.124 460 H CB 1.275 30.723 29.762 -0.524 0.000 1.853 460 H HN 0.460 nan 8.280 nan 0.000 0.536 461 I N 1.790 122.104 120.570 -0.427 0.000 2.533 461 I HA 0.164 4.336 4.170 0.002 0.000 0.290 461 I C -0.347 175.485 176.117 -0.475 0.000 1.056 461 I CA -0.682 60.394 61.300 -0.372 0.000 1.057 461 I CB 2.170 40.047 38.000 -0.204 0.000 1.240 461 I HN 0.481 nan 8.210 nan 0.000 0.423 462 H N 5.387 124.110 119.070 -0.578 0.000 2.629 462 H HA 0.376 4.934 4.556 0.003 0.000 0.357 462 H C -1.091 173.813 175.328 -0.707 0.000 1.121 462 H CA 0.513 56.071 56.048 -0.816 0.000 1.406 462 H CB 1.259 29.844 29.762 -1.963 0.000 1.456 462 H HN 0.273 nan 8.280 nan 0.000 0.579 463 F N -0.652 119.016 119.950 -0.470 0.000 2.593 463 F HA 0.505 5.034 4.527 0.003 0.000 0.320 463 F C 0.449 176.208 175.800 -0.068 0.000 1.060 463 F CA -0.611 57.238 58.000 -0.250 0.000 0.940 463 F CB 2.502 41.453 39.000 -0.082 0.000 1.268 463 F HN 0.559 nan 8.300 nan 0.000 0.475 464 G N 2.181 111.149 108.800 0.279 0.000 2.733 464 G HA2 0.653 4.614 3.960 0.002 0.000 0.289 464 G HA3 0.653 4.614 3.960 0.002 0.000 0.289 464 G C -2.061 172.952 174.900 0.189 0.000 1.473 464 G CA -0.424 44.829 45.100 0.255 0.000 1.123 464 G HN 0.383 nan 8.290 nan 0.000 0.544 465 I N 1.950 122.607 120.570 0.145 0.000 2.447 465 I HA 0.281 4.453 4.170 0.002 0.000 0.287 465 I C 1.303 177.479 176.117 0.098 0.000 1.023 465 I CA -0.623 60.742 61.300 0.109 0.000 1.083 465 I CB 2.142 40.186 38.000 0.073 0.000 1.245 465 I HN 0.548 nan 8.210 nan 0.000 0.434 466 S N 4.047 119.818 115.700 0.118 0.000 2.336 466 S HA 0.378 4.849 4.470 0.002 0.000 0.216 466 S C 1.172 175.832 174.600 0.100 0.000 1.032 466 S CA 0.445 58.736 58.200 0.151 0.000 0.973 466 S CB -0.715 62.663 63.200 0.298 0.000 0.888 466 S HN 1.375 nan 8.310 nan 0.000 0.455 467 G N 2.116 110.979 108.800 0.106 0.000 2.782 467 G HA2 -0.149 3.812 3.960 0.002 0.000 0.228 467 G HA3 -0.149 3.812 3.960 0.002 0.000 0.228 467 G C -1.691 173.243 174.900 0.057 0.000 1.372 467 G CA -0.204 44.934 45.100 0.064 0.000 0.862 467 G HN 0.376 nan 8.290 nan 0.000 0.547 468 P HA 0.050 nan 4.420 nan 0.000 0.223 468 P C 0.894 178.195 177.300 0.001 0.000 1.151 468 P CA 2.008 65.154 63.100 0.077 0.000 0.787 468 P CB 0.029 31.847 31.700 0.196 0.000 0.788 469 S N -0.871 114.723 115.700 -0.176 0.000 2.851 469 S HA 0.424 4.896 4.470 0.002 0.000 0.313 469 S C 1.234 175.737 174.600 -0.161 0.000 1.163 469 S CA -0.685 57.401 58.200 -0.189 0.000 0.850 469 S CB 0.387 63.377 63.200 -0.349 0.000 1.245 469 S HN 0.026 nan 8.310 nan 0.000 0.558 470 I N -1.843 118.656 120.570 -0.117 0.000 2.716 470 I HA 0.291 4.463 4.170 0.002 0.000 0.259 470 I C 2.121 178.166 176.117 -0.120 0.000 1.172 470 I CA 0.824 62.084 61.300 -0.068 0.000 1.478 470 I CB -0.676 37.310 38.000 -0.024 0.000 1.104 470 I HN 0.628 nan 8.210 nan 0.000 0.439 471 A N 1.954 124.647 122.820 -0.210 0.000 2.125 471 A HA -0.130 4.191 4.320 0.002 0.000 0.219 471 A C 2.352 179.767 177.584 -0.281 0.000 1.156 471 A CA 2.148 54.044 52.037 -0.236 0.000 0.671 471 A CB -1.095 17.727 19.000 -0.297 0.000 0.794 471 A HN 0.675 nan 8.150 nan 0.000 0.459 472 T N -2.720 111.624 114.554 -0.350 0.000 3.037 472 T HA 0.143 4.494 4.350 0.002 0.000 0.252 472 T C 0.875 175.527 174.700 -0.080 0.000 1.073 472 T CA 0.407 62.370 62.100 -0.229 0.000 1.091 472 T CB -0.344 68.376 68.868 -0.247 0.000 0.935 472 T HN 0.341 nan 8.240 nan 0.000 0.488 473 K N 1.519 121.887 120.400 -0.054 0.000 2.543 473 K HA 0.211 4.533 4.320 0.002 0.000 0.279 473 K C -0.797 175.821 176.600 0.031 0.000 1.001 473 K CA -0.035 56.260 56.287 0.013 0.000 1.088 473 K CB -0.130 32.388 32.500 0.030 0.000 0.863 473 K HN 0.362 nan 8.250 nan 0.000 0.488 474 L N 5.088 126.350 121.223 0.065 0.000 2.434 474 L HA 0.576 4.918 4.340 0.002 0.000 0.260 474 L C -1.552 175.389 176.870 0.118 0.000 0.983 474 L CA -0.547 54.344 54.840 0.086 0.000 0.820 474 L CB 1.790 43.904 42.059 0.091 0.000 1.361 474 L HN 0.782 nan 8.230 nan 0.000 0.410 475 I N 3.013 123.662 120.570 0.131 0.000 2.418 475 I HA 0.496 4.667 4.170 0.002 0.000 0.287 475 I C -0.436 175.761 176.117 0.133 0.000 1.008 475 I CA -0.078 61.322 61.300 0.168 0.000 1.104 475 I CB 2.056 40.180 38.000 0.206 0.000 1.264 475 I HN 0.651 nan 8.210 nan 0.000 0.438 476 T N 5.112 119.731 114.554 0.109 0.000 2.742 476 T HA 0.552 4.903 4.350 0.002 0.000 0.282 476 T C -1.441 173.218 174.700 -0.069 0.000 1.025 476 T CA -0.440 61.687 62.100 0.044 0.000 1.020 476 T CB 1.862 70.767 68.868 0.062 0.000 1.317 476 T HN 0.567 nan 8.240 nan 0.000 0.538 477 Q N 1.082 120.734 119.800 -0.247 0.000 2.372 477 Q HA 0.588 4.930 4.340 0.002 0.000 0.273 477 Q C -1.300 174.198 176.000 -0.836 0.000 1.078 477 Q CA -0.775 54.684 55.803 -0.574 0.000 0.806 477 Q CB 2.983 31.246 28.738 -0.791 0.000 1.332 477 Q HN 0.610 nan 8.270 nan 0.000 0.435 478 L N 1.787 122.395 121.223 -1.025 0.000 2.322 478 L HA 0.575 4.917 4.340 0.002 0.000 0.279 478 L C -1.659 174.398 176.870 -1.354 0.000 1.036 478 L CA -0.545 53.445 54.840 -1.417 0.000 0.807 478 L CB 0.803 41.895 42.059 -1.612 0.000 1.226 478 L HN 0.638 nan 8.230 nan 0.000 0.433 479 Y N 2.660 122.557 120.300 -0.672 0.000 2.562 479 Y HA 0.489 5.040 4.550 0.003 0.000 0.343 479 Y C -0.718 174.757 175.900 -0.707 0.000 1.025 479 Y CA -0.551 57.234 58.100 -0.525 0.000 1.082 479 Y CB 1.823 40.122 38.460 -0.268 0.000 1.264 479 Y HN 0.374 nan 8.280 nan 0.000 0.478 480 F N 0.661 120.578 119.950 -0.055 0.000 2.408 480 F HA 0.215 4.744 4.527 0.002 0.000 0.344 480 F C 0.534 176.337 175.800 0.004 0.000 1.112 480 F CA -1.034 56.875 58.000 -0.151 0.000 1.096 480 F CB 0.944 39.759 39.000 -0.309 0.000 1.129 480 F HN 0.444 nan 8.300 nan 0.000 0.486 481 E N 2.047 122.393 120.200 0.243 0.000 2.966 481 E HA 0.063 4.415 4.350 0.002 0.000 0.254 481 E C 1.231 177.931 176.600 0.166 0.000 0.923 481 E CA 1.155 57.683 56.400 0.214 0.000 0.960 481 E CB -0.015 29.860 29.700 0.291 0.000 0.901 481 E HN 0.956 nan 8.360 nan 0.000 0.525 482 G N 4.223 113.082 108.800 0.099 0.000 2.179 482 G HA2 -0.314 3.647 3.960 0.002 0.000 0.260 482 G HA3 -0.314 3.647 3.960 0.002 0.000 0.260 482 G C 0.125 175.052 174.900 0.045 0.000 0.977 482 G CA 0.166 45.305 45.100 0.064 0.000 0.641 482 G HN 0.745 nan 8.290 nan 0.000 0.533 483 D N 1.781 122.218 120.400 0.061 0.000 2.455 483 D HA 0.143 4.785 4.640 0.002 0.000 0.265 483 D C 0.258 176.552 176.300 -0.011 0.000 1.284 483 D CA -0.573 53.448 54.000 0.034 0.000 0.944 483 D CB 1.007 41.850 40.800 0.071 0.000 1.121 483 D HN 0.302 nan 8.370 nan 0.000 0.525 484 P HA -0.127 nan 4.420 nan 0.000 0.228 484 P C 1.639 178.908 177.300 -0.052 0.000 1.151 484 P CA 0.519 63.596 63.100 -0.038 0.000 0.770 484 P CB 0.265 31.941 31.700 -0.040 0.000 0.786 485 L N -1.036 120.155 121.223 -0.054 0.000 2.291 485 L HA -0.063 4.278 4.340 0.002 0.000 0.214 485 L C 2.672 179.480 176.870 -0.104 0.000 1.120 485 L CA 0.598 55.405 54.840 -0.055 0.000 0.799 485 L CB -0.623 41.419 42.059 -0.029 0.000 0.925 485 L HN -0.111 nan 8.230 nan 0.000 0.446 486 I N 0.695 121.180 120.570 -0.143 0.000 2.091 486 I HA -0.239 3.932 4.170 0.002 0.000 0.239 486 I C -0.327 175.661 176.117 -0.215 0.000 1.061 486 I CA 1.606 62.748 61.300 -0.264 0.000 1.317 486 I CB -1.612 36.228 38.000 -0.265 0.000 1.031 486 I HN 0.210 nan 8.210 nan 0.000 0.401 487 P HA -0.098 nan 4.420 nan 0.000 0.231 487 P C 1.394 178.646 177.300 -0.080 0.000 1.158 487 P CA 1.381 64.418 63.100 -0.104 0.000 0.763 487 P CB 0.018 31.676 31.700 -0.070 0.000 0.805 488 M N -2.847 116.711 119.600 -0.071 0.000 2.333 488 M HA 0.093 4.574 4.480 0.002 0.000 0.257 488 M C 0.386 176.676 176.300 -0.016 0.000 1.078 488 M CA -0.219 55.062 55.300 -0.033 0.000 1.005 488 M CB 0.390 32.984 32.600 -0.010 0.000 1.444 488 M HN -0.082 nan 8.290 nan 0.000 0.496 489 C N 1.620 120.886 119.300 -0.057 0.000 2.527 489 C HA 0.271 4.732 4.460 0.002 0.000 0.396 489 C C -1.272 173.705 174.990 -0.022 0.000 1.289 489 C CA -1.409 57.598 59.018 -0.017 0.000 2.047 489 C CB 0.754 28.418 27.740 -0.128 0.000 2.568 489 C HN 0.242 nan 8.230 nan 0.000 0.573 490 P HA -0.030 nan 4.420 nan 0.000 0.219 490 P C 1.457 178.743 177.300 -0.023 0.000 1.150 490 P CA 1.440 64.580 63.100 0.067 0.000 0.814 490 P CB 0.068 31.871 31.700 0.171 0.000 0.787 491 I N -1.407 119.074 120.570 -0.149 0.000 2.226 491 I HA -0.200 3.971 4.170 0.002 0.000 0.245 491 I C 2.090 178.069 176.117 -0.229 0.000 1.100 491 I CA 1.259 62.333 61.300 -0.378 0.000 1.374 491 I CB -0.548 37.080 38.000 -0.620 0.000 1.057 491 I HN -0.168 nan 8.210 nan 0.000 0.413 492 V N 0.573 120.346 119.914 -0.235 0.000 2.244 492 V HA -0.268 3.853 4.120 0.002 0.000 0.244 492 V C 2.178 178.177 176.094 -0.157 0.000 1.042 492 V CA 1.695 63.848 62.300 -0.245 0.000 1.006 492 V CB -0.664 30.921 31.823 -0.397 0.000 0.641 492 V HN 0.339 nan 8.190 nan 0.000 0.446 493 K N 1.030 121.356 120.400 -0.123 0.000 2.589 493 K HA -0.161 4.160 4.320 0.002 0.000 0.195 493 K C 2.109 178.684 176.600 -0.041 0.000 1.042 493 K CA 1.338 57.579 56.287 -0.075 0.000 0.940 493 K CB -0.317 32.155 32.500 -0.046 0.000 0.776 493 K HN 0.683 nan 8.250 nan 0.000 0.487 494 S N 0.373 116.052 115.700 -0.035 0.000 2.481 494 S HA -0.030 4.442 4.470 0.002 0.000 0.231 494 S C 0.816 175.406 174.600 -0.017 0.000 0.996 494 S CA 0.203 58.410 58.200 0.013 0.000 0.942 494 S CB -0.251 62.979 63.200 0.051 0.000 0.768 494 S HN 0.147 nan 8.310 nan 0.000 0.520 495 I N 1.958 122.485 120.570 -0.073 0.000 2.301 495 I HA 0.347 4.519 4.170 0.002 0.000 0.292 495 I C 1.394 177.441 176.117 -0.117 0.000 1.046 495 I CA -0.303 60.921 61.300 -0.127 0.000 1.282 495 I CB 1.098 38.974 38.000 -0.207 0.000 1.409 495 I HN 0.207 nan 8.210 nan 0.000 0.484 496 A N 5.454 128.222 122.820 -0.086 0.000 1.929 496 A HA -0.137 4.185 4.320 0.002 0.000 0.216 496 A C 1.145 178.679 177.584 -0.083 0.000 1.176 496 A CA 0.801 52.804 52.037 -0.057 0.000 0.628 496 A CB -0.420 18.571 19.000 -0.015 0.000 0.816 496 A HN 0.812 nan 8.150 nan 0.000 0.444 497 N N 0.426 119.043 118.700 -0.138 0.000 2.442 497 N HA 0.208 4.949 4.740 0.002 0.000 0.265 497 N C -1.877 173.517 175.510 -0.193 0.000 1.138 497 N CA -1.533 51.435 53.050 -0.136 0.000 0.956 497 N CB 1.268 39.676 38.487 -0.132 0.000 1.067 497 N HN 0.003 nan 8.380 nan 0.000 0.474 498 P HA -0.118 nan 4.420 nan 0.000 0.220 498 P C 0.137 177.378 177.300 -0.099 0.000 1.148 498 P CA 1.228 64.269 63.100 -0.099 0.000 0.803 498 P CB 0.236 31.907 31.700 -0.049 0.000 0.782 499 E N -0.085 120.082 120.200 -0.055 0.000 2.268 499 E HA -0.054 4.297 4.350 0.002 0.000 0.195 499 E C 2.102 178.637 176.600 -0.108 0.000 0.995 499 E CA 0.923 57.333 56.400 0.016 0.000 0.836 499 E CB -0.472 29.348 29.700 0.200 0.000 0.763 499 E HN 0.192 nan 8.360 nan 0.000 0.491 500 A N 0.706 123.178 122.820 -0.579 0.000 1.969 500 A HA -0.101 4.220 4.320 0.002 0.000 0.218 500 A C 2.403 179.716 177.584 -0.453 0.000 1.169 500 A CA 0.814 52.223 52.037 -1.045 0.000 0.635 500 A CB -0.374 17.602 19.000 -1.706 0.000 0.810 500 A HN 0.128 nan 8.150 nan 0.000 0.445 501 V N 0.076 119.818 119.914 -0.287 0.000 2.358 501 V HA -0.237 3.884 4.120 0.002 0.000 0.246 501 V C 2.632 178.680 176.094 -0.076 0.000 1.047 501 V CA 1.865 64.067 62.300 -0.165 0.000 1.035 501 V CB -0.682 31.052 31.823 -0.149 0.000 0.658 501 V HN 0.541 nan 8.190 nan 0.000 0.452 502 Q N -0.179 119.588 119.800 -0.056 0.000 2.197 502 Q HA -0.284 4.057 4.340 0.002 0.000 0.207 502 Q C 2.128 178.160 176.000 0.053 0.000 0.984 502 Q CA 1.614 57.424 55.803 0.012 0.000 0.869 502 Q CB -0.353 28.404 28.738 0.033 0.000 0.906 502 Q HN 0.687 nan 8.270 nan 0.000 0.426 503 Q N -0.297 119.535 119.800 0.053 0.000 2.515 503 Q HA 0.045 4.386 4.340 0.002 0.000 0.212 503 Q C 1.452 177.546 176.000 0.156 0.000 0.970 503 Q CA 0.183 56.041 55.803 0.092 0.000 0.941 503 Q CB 0.248 29.047 28.738 0.101 0.000 0.998 503 Q HN 0.340 nan 8.270 nan 0.000 0.518 504 L N -0.109 121.204 121.223 0.150 0.000 2.640 504 L HA 0.235 4.576 4.340 0.002 0.000 0.230 504 L C 0.362 177.300 176.870 0.114 0.000 1.123 504 L CA -0.086 54.882 54.840 0.213 0.000 0.900 504 L CB 0.483 42.633 42.059 0.152 0.000 1.146 504 L HN 0.131 nan 8.230 nan 0.000 0.484 505 I N 1.245 121.890 120.570 0.125 0.000 2.301 505 I HA 0.217 4.388 4.170 0.002 0.000 0.292 505 I C 0.701 176.863 176.117 0.075 0.000 1.046 505 I CA -0.314 61.020 61.300 0.056 0.000 1.282 505 I CB 1.300 39.345 38.000 0.075 0.000 1.409 505 I HN 0.000 nan 8.210 nan 0.000 0.484 506 A N 8.285 131.057 122.820 -0.081 0.000 2.425 506 A HA 0.361 4.682 4.320 0.002 0.000 0.249 506 A C -0.031 177.704 177.584 0.251 0.000 1.084 506 A CA -0.427 51.657 52.037 0.077 0.000 0.781 506 A CB 0.289 19.208 19.000 -0.134 0.000 1.019 506 A HN 0.638 nan 8.150 nan 0.000 0.490 507 K N 2.229 122.814 120.400 0.308 0.000 2.156 507 K HA 0.323 4.644 4.320 0.002 0.000 0.271 507 K C -0.715 175.999 176.600 0.190 0.000 0.995 507 K CA -0.896 55.552 56.287 0.268 0.000 0.890 507 K CB 1.619 34.209 32.500 0.149 0.000 1.073 507 K HN 0.541 nan 8.250 nan 0.000 0.454 508 L N 2.779 124.033 121.223 0.051 0.000 2.667 508 L HA -0.101 4.241 4.340 0.002 0.000 0.278 508 L C -0.162 176.573 176.870 -0.226 0.000 1.217 508 L CA 1.143 55.766 54.840 -0.362 0.000 0.935 508 L CB -0.259 41.694 42.059 -0.176 0.000 1.193 508 L HN 0.552 nan 8.230 nan 0.000 0.493 509 D N 5.428 125.658 120.400 -0.283 0.000 2.432 509 D HA 0.130 4.771 4.640 0.002 0.000 0.265 509 D C 0.895 177.124 176.300 -0.118 0.000 1.160 509 D CA -0.391 53.534 54.000 -0.125 0.000 0.911 509 D CB 0.805 41.562 40.800 -0.070 0.000 1.052 509 D HN 0.482 nan 8.370 nan 0.000 0.508 510 M N 1.351 120.893 119.600 -0.096 0.000 2.358 510 M HA -0.093 4.389 4.480 0.002 0.000 0.264 510 M C 1.146 177.415 176.300 -0.052 0.000 1.064 510 M CA 0.792 56.048 55.300 -0.073 0.000 1.093 510 M CB -0.516 32.050 32.600 -0.056 0.000 1.401 510 M HN 0.324 nan 8.290 nan 0.000 0.440 511 N N 0.015 118.688 118.700 -0.045 0.000 2.416 511 N HA -0.082 4.659 4.740 0.002 0.000 0.177 511 N C 1.102 176.588 175.510 -0.041 0.000 1.036 511 N CA 0.750 53.777 53.050 -0.037 0.000 0.901 511 N CB -0.219 38.249 38.487 -0.031 0.000 0.976 511 N HN 0.350 nan 8.380 nan 0.000 0.444 512 N N 0.340 119.013 118.700 -0.044 0.000 2.254 512 N HA 0.170 4.912 4.740 0.002 0.000 0.190 512 N C -0.195 175.296 175.510 -0.032 0.000 1.107 512 N CA -0.175 52.850 53.050 -0.042 0.000 0.869 512 N CB 0.404 38.867 38.487 -0.040 0.000 0.983 512 N HN 0.111 nan 8.380 nan 0.000 0.487 513 A N 0.179 122.977 122.820 -0.037 0.000 2.366 513 A HA 0.330 4.651 4.320 0.002 0.000 0.249 513 A C -0.120 177.454 177.584 -0.017 0.000 1.084 513 A CA -0.206 51.816 52.037 -0.026 0.000 0.794 513 A CB 0.141 19.118 19.000 -0.038 0.000 1.034 513 A HN 0.242 nan 8.150 nan 0.000 0.491 514 N N 1.418 120.114 118.700 -0.006 0.000 2.426 514 N HA 0.415 5.156 4.740 0.002 0.000 0.257 514 N C -2.844 172.663 175.510 -0.006 0.000 1.002 514 N CA -1.436 51.611 53.050 -0.004 0.000 0.942 514 N CB 0.999 39.489 38.487 0.004 0.000 1.112 514 N HN 0.273 nan 8.380 nan 0.000 0.499 515 P HA 0.086 nan 4.420 nan 0.000 0.265 515 P C 0.313 177.610 177.300 -0.006 0.000 1.193 515 P CA 0.114 63.209 63.100 -0.009 0.000 0.765 515 P CB 0.423 32.117 31.700 -0.010 0.000 0.823 516 M N -0.230 119.366 119.600 -0.006 0.000 2.908 516 M HA -0.228 4.254 4.480 0.002 0.000 0.191 516 M C 0.203 176.502 176.300 -0.002 0.000 0.619 516 M CA 1.319 56.616 55.300 -0.005 0.000 0.709 516 M CB -2.329 30.269 32.600 -0.004 0.000 2.554 516 M HN 0.473 nan 8.290 nan 0.000 0.356 517 D N -0.148 120.252 120.400 -0.001 0.000 2.971 517 D HA 0.262 4.904 4.640 0.002 0.000 0.221 517 D C 0.143 176.447 176.300 0.007 0.000 1.406 517 D CA 1.656 55.658 54.000 0.003 0.000 1.328 517 D CB 0.818 41.622 40.800 0.006 0.000 1.369 517 D HN 0.617 nan 8.370 nan 0.000 0.364 518 C N 0.614 119.920 119.300 0.010 0.000 3.239 518 C HA 0.785 5.246 4.460 0.002 0.000 0.329 518 C C -0.200 174.800 174.990 0.016 0.000 1.252 518 C CA -1.222 57.808 59.018 0.020 0.000 1.323 518 C CB 0.358 28.121 27.740 0.038 0.000 1.663 518 C HN 0.332 nan 8.230 nan 0.000 0.487 519 L N 1.594 122.830 121.223 0.023 0.000 2.635 519 L HA 0.914 5.255 4.340 0.002 0.000 0.250 519 L C 0.626 177.503 176.870 0.012 0.000 1.117 519 L CA -0.273 54.561 54.840 -0.009 0.000 0.834 519 L CB 1.354 43.401 42.059 -0.020 0.000 1.544 519 L HN 1.115 nan 8.230 nan 0.000 0.511 520 A N -0.532 122.238 122.820 -0.084 0.000 2.572 520 A HA 0.702 5.024 4.320 0.002 0.000 0.295 520 A C -2.011 175.416 177.584 -0.261 0.000 1.072 520 A CA -0.342 51.677 52.037 -0.030 0.000 0.691 520 A CB 1.250 20.250 19.000 0.000 0.000 1.291 520 A HN 0.465 nan 8.150 nan 0.000 0.404 521 Y N -0.003 120.386 120.300 0.149 0.000 2.485 521 Y HA 0.717 5.268 4.550 0.002 0.000 0.345 521 Y C 0.341 176.332 175.900 0.151 0.000 0.998 521 Y CA -0.416 57.788 58.100 0.172 0.000 1.059 521 Y CB 2.212 40.825 38.460 0.254 0.000 1.234 521 Y HN 0.789 nan 8.280 nan 0.000 0.461 522 R N 2.603 123.278 120.500 0.290 0.000 2.437 522 R HA 0.548 4.890 4.340 0.002 0.000 0.310 522 R C -2.361 174.133 176.300 0.323 0.000 0.955 522 R CA -0.486 55.748 56.100 0.223 0.000 0.851 522 R CB 0.588 30.968 30.300 0.133 0.000 1.161 522 R HN 0.520 nan 8.270 nan 0.000 0.446 523 F N 4.040 124.062 119.950 0.120 0.000 2.553 523 F HA 0.447 4.975 4.527 0.002 0.000 0.335 523 F C -1.357 174.529 175.800 0.144 0.000 1.148 523 F CA -1.207 56.846 58.000 0.088 0.000 0.963 523 F CB 1.499 40.525 39.000 0.044 0.000 1.217 523 F HN 0.559 nan 8.300 nan 0.000 0.441 524 D N 7.060 127.310 120.400 -0.249 0.000 2.233 524 D HA 0.422 5.064 4.640 0.002 0.000 0.240 524 D C -0.149 175.856 176.300 -0.491 0.000 1.074 524 D CA 0.104 53.966 54.000 -0.229 0.000 0.838 524 D CB 2.117 42.853 40.800 -0.107 0.000 1.124 524 D HN 0.416 nan 8.370 nan 0.000 0.475 525 I N 1.540 121.861 120.570 -0.415 0.000 2.392 525 I HA 0.296 4.467 4.170 0.002 0.000 0.295 525 I C -0.187 175.817 176.117 -0.188 0.000 0.985 525 I CA -0.956 60.091 61.300 -0.422 0.000 1.221 525 I CB 1.846 39.597 38.000 -0.414 0.000 1.366 525 I HN -0.074 nan 8.210 nan 0.000 0.467 526 V N 6.939 126.772 119.914 -0.135 0.000 2.409 526 V HA 0.455 4.577 4.120 0.002 0.000 0.291 526 V C 0.005 176.077 176.094 -0.036 0.000 1.020 526 V CA -0.577 61.679 62.300 -0.072 0.000 0.848 526 V CB 1.458 33.243 31.823 -0.064 0.000 0.990 526 V HN 0.482 nan 8.190 nan 0.000 0.430 527 L N 3.804 125.019 121.223 -0.014 0.000 2.352 527 L HA 0.623 4.964 4.340 0.002 0.000 0.269 527 L C 0.598 177.487 176.870 0.033 0.000 1.034 527 L CA -1.013 53.839 54.840 0.019 0.000 0.806 527 L CB 1.132 43.207 42.059 0.026 0.000 1.244 527 L HN 0.542 nan 8.230 nan 0.000 0.447 528 R N 0.756 121.290 120.500 0.058 0.000 2.523 528 R HA 0.064 4.406 4.340 0.002 0.000 0.281 528 R C 0.424 176.811 176.300 0.144 0.000 0.969 528 R CA 0.070 56.222 56.100 0.087 0.000 1.093 528 R CB -0.205 30.173 30.300 0.130 0.000 0.917 528 R HN 0.827 nan 8.270 nan 0.000 0.408 529 G N 2.219 111.021 108.800 0.005 0.000 2.265 529 G HA2 -0.113 3.849 3.960 0.002 0.000 0.240 529 G HA3 -0.113 3.849 3.960 0.002 0.000 0.240 529 G C -0.413 174.655 174.900 0.279 0.000 1.270 529 G CA -0.259 44.827 45.100 -0.023 0.000 0.901 529 G HN 0.599 nan 8.290 nan 0.000 0.507 530 Q N 0.951 120.954 119.800 0.339 0.000 2.256 530 Q HA 0.594 4.935 4.340 0.002 0.000 0.257 530 Q C 0.311 176.312 176.000 0.002 0.000 0.936 530 Q CA -0.919 54.884 55.803 0.001 0.000 0.903 530 Q CB 0.993 29.741 28.738 0.017 0.000 1.263 530 Q HN 0.787 nan 8.270 nan 0.000 0.440 531 R N -0.154 120.213 120.500 -0.222 0.000 2.799 531 R HA 0.705 5.047 4.340 0.002 0.000 0.270 531 R C -1.209 174.916 176.300 -0.291 0.000 1.010 531 R CA -0.921 55.033 56.100 -0.242 0.000 0.916 531 R CB 0.552 30.724 30.300 -0.213 0.000 1.228 531 R HN 0.414 nan 8.270 nan 0.000 0.469 532 K N 0.692 120.935 120.400 -0.260 0.000 2.382 532 K HA 0.208 4.529 4.320 0.002 0.000 0.275 532 K C 0.301 176.714 176.600 -0.312 0.000 1.009 532 K CA 0.179 56.327 56.287 -0.233 0.000 0.970 532 K CB -0.191 32.210 32.500 -0.166 0.000 0.934 532 K HN 0.721 nan 8.250 nan 0.000 0.479 533 T N 0.230 114.633 114.554 -0.251 0.000 2.900 533 T HA 0.418 4.769 4.350 0.002 0.000 0.307 533 T C 0.072 174.613 174.700 -0.265 0.000 1.065 533 T CA 0.175 62.123 62.100 -0.253 0.000 1.105 533 T CB 0.083 68.871 68.868 -0.133 0.000 0.979 533 T HN 1.089 nan 8.240 nan 0.000 0.544 534 H N -0.772 118.266 119.070 -0.052 0.000 2.947 534 H HA 0.400 4.958 4.556 0.002 0.000 0.354 534 H C -0.422 174.953 175.328 0.078 0.000 1.085 534 H CA -2.925 53.044 56.048 -0.131 0.000 1.253 534 H CB -0.286 29.383 29.762 -0.154 0.000 1.757 534 H HN 0.686 nan 8.280 nan 0.000 0.523 535 F N -0.704 119.338 119.950 0.153 0.000 3.074 535 F HA -0.233 4.295 4.527 0.002 0.000 0.289 535 F C 0.181 176.020 175.800 0.064 0.000 0.863 535 F CA 0.933 58.979 58.000 0.078 0.000 1.121 535 F CB -1.276 37.745 39.000 0.036 0.000 1.169 535 F HN 0.647 nan 8.300 nan 0.000 0.570 536 E N 1.467 121.772 120.200 0.175 0.000 2.289 536 E HA 0.144 4.495 4.350 0.002 0.000 0.278 536 E C 0.672 177.319 176.600 0.078 0.000 1.032 536 E CA -0.229 56.237 56.400 0.109 0.000 0.854 536 E CB 0.388 30.124 29.700 0.061 0.000 1.046 536 E HN 0.304 nan 8.360 nan 0.000 0.409 537 N N 1.109 119.849 118.700 0.067 0.000 2.708 537 N HA -0.256 4.486 4.740 0.002 0.000 0.249 537 N C -0.246 175.298 175.510 0.056 0.000 1.097 537 N CA 1.007 54.086 53.050 0.050 0.000 0.710 537 N CB -2.044 36.464 38.487 0.035 0.000 1.032 537 N HN 0.651 nan 8.380 nan 0.000 0.551 538 C N 0.000 119.349 119.300 0.081 0.000 2.653 538 C HA 0.000 4.461 4.460 0.002 0.000 0.325 538 C CA 0.000 59.081 59.018 0.104 0.000 1.963 538 C CB 0.000 27.782 27.740 0.070 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568