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 1ykn_1_H DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRERH 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 0.000 177.298 177.300 -0.003 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 -0.004 0.000 0.726 302 A N -0.271 122.546 122.820 -0.005 0.000 2.388 302 A HA 0.628 4.949 4.320 0.001 0.000 0.257 302 A C 0.169 177.757 177.584 0.005 0.000 1.095 302 A CA 0.602 52.639 52.037 -0.000 0.000 0.791 302 A CB -0.190 18.808 19.000 -0.003 0.000 1.029 302 A HN 0.812 nan 8.150 nan 0.000 0.489 303 Q N 1.089 120.895 119.800 0.010 0.000 2.342 303 Q HA 0.509 4.849 4.340 0.001 0.000 0.267 303 Q C -0.718 175.292 176.000 0.016 0.000 1.038 303 Q CA -0.425 55.383 55.803 0.008 0.000 0.832 303 Q CB 1.167 29.905 28.738 0.001 0.000 1.323 303 Q HN 0.871 nan 8.270 nan 0.000 0.448 304 D N 1.315 121.724 120.400 0.015 0.000 2.455 304 D HA 0.105 4.746 4.640 0.001 0.000 0.234 304 D C 0.247 176.546 176.300 -0.001 0.000 1.224 304 D CA 0.348 54.360 54.000 0.020 0.000 0.999 304 D CB 0.191 41.003 40.800 0.019 0.000 1.072 304 D HN 0.635 nan 8.370 nan 0.000 0.514 305 N N 0.657 119.353 118.700 -0.007 0.000 2.160 305 N HA 0.102 4.843 4.740 0.001 0.000 0.226 305 N C -0.841 174.618 175.510 -0.085 0.000 1.256 305 N CA -0.525 52.500 53.050 -0.042 0.000 0.890 305 N CB 0.728 39.192 38.487 -0.038 0.000 1.116 305 N HN 0.013 nan 8.380 nan 0.000 0.517 306 S N -0.083 115.564 115.700 -0.088 0.000 2.599 306 S HA 0.666 5.136 4.470 0.001 0.000 0.287 306 S C -0.896 173.560 174.600 -0.241 0.000 1.105 306 S CA -0.799 57.271 58.200 -0.217 0.000 0.899 306 S CB 2.141 65.183 63.200 -0.263 0.000 1.100 306 S HN 0.058 nan 8.310 nan 0.000 0.482 307 R N 0.504 120.761 120.500 -0.405 0.000 2.807 307 R HA 0.599 4.939 4.340 0.001 0.000 0.276 307 R C -1.738 174.225 176.300 -0.562 0.000 0.979 307 R CA -0.593 55.349 56.100 -0.264 0.000 0.928 307 R CB 1.001 31.204 30.300 -0.162 0.000 1.191 307 R HN 0.548 nan 8.270 nan 0.000 0.471 308 F N 0.054 120.021 119.950 0.030 0.000 2.495 308 F HA 0.329 4.856 4.527 0.000 0.000 0.327 308 F C 0.552 176.384 175.800 0.054 0.000 1.103 308 F CA -1.016 57.015 58.000 0.052 0.000 0.949 308 F CB 1.600 40.626 39.000 0.044 0.000 1.142 308 F HN 0.009 nan 8.300 nan 0.000 0.457 309 V N 4.912 124.929 119.914 0.171 0.000 2.720 309 V HA -0.120 4.001 4.120 0.001 0.000 0.307 309 V C 0.651 176.818 176.094 0.122 0.000 1.071 309 V CA -0.091 62.274 62.300 0.109 0.000 1.199 309 V CB -0.346 31.492 31.823 0.025 0.000 0.900 309 V HN 0.341 nan 8.190 nan 0.000 0.494 310 I N 5.222 125.845 120.570 0.089 0.000 2.815 310 I HA 0.067 4.238 4.170 0.001 0.000 0.291 310 I C 1.068 177.234 176.117 0.081 0.000 1.209 310 I CA 0.435 61.786 61.300 0.084 0.000 1.431 310 I CB -0.256 37.783 38.000 0.065 0.000 1.351 310 I HN 0.636 nan 8.210 nan 0.000 0.585 311 R N 3.153 123.710 120.500 0.095 0.000 2.539 311 R HA 0.071 4.411 4.340 0.001 0.000 0.275 311 R C -0.187 176.201 176.300 0.147 0.000 1.077 311 R CA -0.512 55.668 56.100 0.133 0.000 1.097 311 R CB 0.462 30.836 30.300 0.123 0.000 1.018 311 R HN 0.466 nan 8.270 nan 0.000 0.483 312 D N 2.074 122.587 120.400 0.189 0.000 2.380 312 D HA 0.061 4.702 4.640 0.001 0.000 0.230 312 D C 0.427 176.909 176.300 0.304 0.000 1.154 312 D CA -0.076 54.030 54.000 0.177 0.000 0.859 312 D CB 0.682 41.537 40.800 0.092 0.000 1.045 312 D HN 0.358 nan 8.370 nan 0.000 0.495 313 R N 2.603 123.236 120.500 0.223 0.000 2.339 313 R HA 0.056 4.397 4.340 0.001 0.000 0.199 313 R C 0.976 177.397 176.300 0.201 0.000 1.018 313 R CA 0.192 56.424 56.100 0.221 0.000 1.036 313 R CB 0.276 30.655 30.300 0.133 0.000 0.899 313 R HN 0.355 nan 8.270 nan 0.000 0.473 314 N N -0.294 118.523 118.700 0.195 0.000 2.424 314 N HA -0.122 4.619 4.740 0.001 0.000 0.178 314 N C 0.981 176.621 175.510 0.217 0.000 1.060 314 N CA 0.525 53.677 53.050 0.170 0.000 0.901 314 N CB 0.143 38.712 38.487 0.136 0.000 0.979 314 N HN 0.411 nan 8.380 nan 0.000 0.451 315 W N 1.922 123.226 121.300 0.007 0.000 2.480 315 W HA -0.018 4.642 4.660 -0.001 0.000 0.299 315 W C 0.434 176.891 176.519 -0.103 0.000 1.187 315 W CA 0.650 57.952 57.345 -0.071 0.000 1.347 315 W CB -0.197 29.179 29.460 -0.140 0.000 1.121 315 W HN 0.005 nan 8.180 nan 0.000 0.533 316 H N 1.535 120.709 119.070 0.174 0.000 2.836 316 H HA 0.058 4.615 4.556 0.002 0.000 0.368 316 H C -1.808 173.524 175.328 0.005 0.000 1.164 316 H CA -0.657 55.424 56.048 0.055 0.000 1.425 316 H CB -0.159 29.673 29.762 0.117 0.000 1.414 316 H HN -0.111 nan 8.280 nan 0.000 0.614 317 P HA 0.010 nan 4.420 nan 0.000 0.271 317 P C 0.249 177.609 177.300 0.100 0.000 1.216 317 P CA -0.341 62.801 63.100 0.071 0.000 0.776 317 P CB 0.870 32.612 31.700 0.070 0.000 0.881 318 K N 1.673 122.120 120.400 0.078 0.000 2.188 318 K HA 0.182 4.502 4.320 0.001 0.000 0.246 318 K C 1.581 178.225 176.600 0.072 0.000 1.026 318 K CA -0.015 56.316 56.287 0.073 0.000 0.871 318 K CB -0.154 32.380 32.500 0.058 0.000 1.042 318 K HN 0.461 nan 8.250 nan 0.000 0.509 319 A N 0.831 123.685 122.820 0.056 0.000 1.872 319 A HA -0.068 4.253 4.320 0.001 0.000 0.214 319 A C 0.754 178.361 177.584 0.039 0.000 1.187 319 A CA 0.865 52.929 52.037 0.046 0.000 0.614 319 A CB -0.165 18.854 19.000 0.031 0.000 0.826 319 A HN 0.417 nan 8.150 nan 0.000 0.442 320 L N 2.003 123.246 121.223 0.033 0.000 2.259 320 L HA 0.464 4.804 4.340 0.001 0.000 0.288 320 L C -0.277 176.616 176.870 0.039 0.000 1.051 320 L CA 0.478 55.332 54.840 0.024 0.000 0.824 320 L CB 0.807 42.874 42.059 0.015 0.000 1.206 320 L HN 0.222 nan 8.230 nan 0.000 0.429 321 T N 2.699 117.286 114.554 0.055 0.000 3.150 321 T HA 0.416 4.766 4.350 0.001 0.000 0.383 321 T C -1.963 172.786 174.700 0.081 0.000 1.313 321 T CA -1.567 60.581 62.100 0.080 0.000 1.235 321 T CB 0.895 69.838 68.868 0.126 0.000 1.088 321 T HN 0.408 nan 8.240 nan 0.000 0.556 322 P HA -0.125 nan 4.420 nan 0.000 0.217 322 P C 0.989 178.321 177.300 0.054 0.000 1.148 322 P CA 1.102 64.222 63.100 0.034 0.000 0.834 322 P CB 0.135 31.845 31.700 0.016 0.000 0.783 323 D N -2.322 118.123 120.400 0.075 0.000 2.263 323 D HA -0.145 4.495 4.640 0.001 0.000 0.208 323 D C 0.533 176.937 176.300 0.174 0.000 0.971 323 D CA 0.844 54.894 54.000 0.084 0.000 0.867 323 D CB -0.657 40.185 40.800 0.070 0.000 0.929 323 D HN 0.222 nan 8.370 nan 0.000 0.492 324 Y N 2.464 122.810 120.300 0.076 0.000 2.600 324 Y HA 0.151 4.701 4.550 0.001 0.000 0.351 324 Y C 1.100 177.058 175.900 0.096 0.000 1.042 324 Y CA -0.928 57.263 58.100 0.152 0.000 1.333 324 Y CB -0.133 38.422 38.460 0.158 0.000 1.172 324 Y HN -0.245 nan 8.280 nan 0.000 0.517 325 K N 1.922 122.398 120.400 0.126 0.000 2.057 325 K HA -0.124 4.197 4.320 0.001 0.000 0.207 325 K C 1.638 178.164 176.600 -0.123 0.000 1.049 325 K CA 1.890 58.167 56.287 -0.017 0.000 0.931 325 K CB 0.110 32.597 32.500 -0.023 0.000 0.714 325 K HN 0.539 nan 8.250 nan 0.000 0.440 326 T N 0.971 115.399 114.554 -0.211 0.000 2.849 326 T HA -0.129 4.222 4.350 0.001 0.000 0.270 326 T C 1.958 176.436 174.700 -0.370 0.000 1.066 326 T CA 1.621 63.562 62.100 -0.264 0.000 1.130 326 T CB -0.237 68.500 68.868 -0.218 0.000 0.864 326 T HN 0.379 nan 8.240 nan 0.000 0.481 327 S N 0.946 116.317 115.700 -0.549 0.000 2.474 327 S HA 0.011 4.481 4.470 0.001 0.000 0.235 327 S C 1.930 176.447 174.600 -0.138 0.000 0.997 327 S CA 0.351 58.365 58.200 -0.310 0.000 0.949 327 S CB -0.739 62.328 63.200 -0.220 0.000 0.766 327 S HN 0.492 nan 8.310 nan 0.000 0.517 328 I N 2.118 122.622 120.570 -0.110 0.000 2.099 328 I HA -0.153 4.018 4.170 0.001 0.000 0.239 328 I C 2.909 178.997 176.117 -0.047 0.000 1.066 328 I CA 1.533 62.799 61.300 -0.057 0.000 1.324 328 I CB -0.515 37.459 38.000 -0.044 0.000 1.037 328 I HN 0.451 nan 8.210 nan 0.000 0.401 329 A N 0.138 122.926 122.820 -0.052 0.000 2.208 329 A HA 0.044 4.365 4.320 0.001 0.000 0.209 329 A C 1.662 179.223 177.584 -0.037 0.000 1.161 329 A CA 0.508 52.523 52.037 -0.038 0.000 0.782 329 A CB -0.289 18.692 19.000 -0.032 0.000 0.816 329 A HN 0.365 nan 8.150 nan 0.000 0.477 330 R N 0.544 121.012 120.500 -0.052 0.000 2.700 330 R HA 0.191 4.531 4.340 0.001 0.000 0.377 330 R C -0.680 175.603 176.300 -0.029 0.000 1.130 330 R CA 0.289 56.365 56.100 -0.039 0.000 1.055 330 R CB 0.391 30.663 30.300 -0.047 0.000 1.387 330 R HN 0.452 nan 8.270 nan 0.000 0.580 331 S N 0.393 116.079 115.700 -0.023 0.000 2.513 331 S HA 0.620 5.090 4.470 0.001 0.000 0.299 331 S C -2.542 172.056 174.600 -0.003 0.000 1.087 331 S CA -1.682 56.512 58.200 -0.010 0.000 1.012 331 S CB 2.103 65.297 63.200 -0.009 0.000 1.044 331 S HN -0.075 nan 8.310 nan 0.000 0.485 332 P HA 0.439 nan 4.420 nan 0.000 0.275 332 P C 0.224 177.528 177.300 0.006 0.000 1.227 332 P CA -0.669 62.434 63.100 0.004 0.000 0.781 332 P CB 0.644 32.348 31.700 0.007 0.000 0.906 333 R N 0.189 120.692 120.500 0.004 0.000 2.210 333 R HA 0.107 4.447 4.340 0.001 0.000 0.203 333 R C 0.726 177.031 176.300 0.008 0.000 1.010 333 R CA 0.671 56.775 56.100 0.006 0.000 1.008 333 R CB -0.110 30.192 30.300 0.004 0.000 0.923 333 R HN 0.565 nan 8.270 nan 0.000 0.469 334 Q N 0.159 119.964 119.800 0.008 0.000 2.260 334 Q HA 0.441 4.782 4.340 0.001 0.000 0.242 334 Q C -0.395 175.613 176.000 0.012 0.000 0.932 334 Q CA -0.413 55.395 55.803 0.010 0.000 0.891 334 Q CB 1.342 30.085 28.738 0.008 0.000 1.222 334 Q HN 0.078 nan 8.270 nan 0.000 0.453 335 A N 2.115 124.943 122.820 0.014 0.000 2.407 335 A HA 0.325 4.645 4.320 0.001 0.000 0.248 335 A C 0.140 177.734 177.584 0.016 0.000 1.082 335 A CA -0.437 51.609 52.037 0.016 0.000 0.785 335 A CB 0.096 19.106 19.000 0.017 0.000 1.020 335 A HN 0.693 nan 8.150 nan 0.000 0.489 336 L N 1.572 122.806 121.223 0.018 0.000 2.506 336 L HA 0.107 4.448 4.340 0.001 0.000 0.281 336 L C -0.135 176.746 176.870 0.018 0.000 1.228 336 L CA -0.142 54.708 54.840 0.017 0.000 0.850 336 L CB 0.307 42.377 42.059 0.019 0.000 1.110 336 L HN 0.402 nan 8.230 nan 0.000 0.496 337 V N 2.077 122.000 119.914 0.016 0.000 2.370 337 V HA 0.148 4.268 4.120 0.001 0.000 0.279 337 V C 0.291 176.397 176.094 0.020 0.000 1.029 337 V CA -0.371 61.940 62.300 0.017 0.000 0.870 337 V CB 1.569 33.401 31.823 0.015 0.000 0.984 337 V HN 0.781 nan 8.190 nan 0.000 0.451 338 S N 6.588 122.301 115.700 0.022 0.000 2.505 338 S HA 0.558 5.029 4.470 0.001 0.000 0.276 338 S C -0.096 174.519 174.600 0.026 0.000 1.274 338 S CA -0.237 57.979 58.200 0.026 0.000 1.053 338 S CB 0.105 63.322 63.200 0.029 0.000 0.919 338 S HN 0.631 nan 8.310 nan 0.000 0.490 339 I N 0.915 121.501 120.570 0.028 0.000 2.892 339 I HA 0.706 4.876 4.170 0.001 0.000 0.306 339 I C -2.440 173.698 176.117 0.035 0.000 1.078 339 I CA -2.701 58.616 61.300 0.028 0.000 1.032 339 I CB 1.018 39.032 38.000 0.024 0.000 1.229 339 I HN 0.305 nan 8.210 nan 0.000 0.435 340 P HA 0.236 nan 4.420 nan 0.000 0.274 340 P C -1.236 176.093 177.300 0.047 0.000 1.237 340 P CA -0.327 62.798 63.100 0.042 0.000 0.793 340 P CB 0.622 32.344 31.700 0.038 0.000 0.977 341 Q N 0.512 120.348 119.800 0.060 0.000 2.296 341 Q HA 0.333 4.674 4.340 0.001 0.000 0.262 341 Q C 0.526 176.562 176.000 0.060 0.000 0.981 341 Q CA -0.088 55.760 55.803 0.074 0.000 0.905 341 Q CB 0.687 29.494 28.738 0.114 0.000 1.186 341 Q HN 0.582 nan 8.270 nan 0.000 0.399 342 S N 1.579 117.311 115.700 0.054 0.000 2.801 342 S HA 0.399 4.869 4.470 0.001 0.000 0.312 342 S C 0.728 175.356 174.600 0.048 0.000 1.112 342 S CA -0.874 57.352 58.200 0.042 0.000 0.943 342 S CB 0.530 63.748 63.200 0.030 0.000 1.269 342 S HN 0.745 nan 8.310 nan 0.000 0.558 343 I N 1.012 121.603 120.570 0.036 0.000 2.614 343 I HA -0.105 4.065 4.170 0.001 0.000 0.258 343 I C 1.867 178.002 176.117 0.029 0.000 1.189 343 I CA 1.002 62.324 61.300 0.036 0.000 1.462 343 I CB -0.296 37.718 38.000 0.023 0.000 1.092 343 I HN 0.713 nan 8.210 nan 0.000 0.442 344 S N 0.638 116.352 115.700 0.023 0.000 2.402 344 S HA -0.156 4.314 4.470 0.001 0.000 0.229 344 S C 1.558 176.164 174.600 0.011 0.000 1.021 344 S CA 1.358 59.566 58.200 0.014 0.000 0.974 344 S CB -0.124 63.083 63.200 0.011 0.000 0.800 344 S HN 0.503 nan 8.310 nan 0.000 0.484 345 E N 0.249 120.463 120.200 0.023 0.000 2.452 345 E HA 0.055 4.405 4.350 0.001 0.000 0.197 345 E C 1.712 178.322 176.600 0.016 0.000 1.022 345 E CA 0.693 57.099 56.400 0.010 0.000 0.890 345 E CB 0.117 29.833 29.700 0.027 0.000 0.918 345 E HN 0.586 nan 8.360 nan 0.000 0.496 346 T N -2.196 112.411 114.554 0.087 0.000 3.092 346 T HA 0.137 4.487 4.350 0.001 0.000 0.258 346 T C 0.718 175.522 174.700 0.173 0.000 1.031 346 T CA -0.039 62.196 62.100 0.226 0.000 0.925 346 T CB -0.176 68.875 68.868 0.305 0.000 1.036 346 T HN 0.078 nan 8.240 nan 0.000 0.544 347 T N -1.797 112.791 114.554 0.057 0.000 2.940 347 T HA 0.839 5.189 4.350 0.001 0.000 0.288 347 T C 0.034 174.721 174.700 -0.023 0.000 1.045 347 T CA -0.503 61.614 62.100 0.028 0.000 1.018 347 T CB 1.952 70.829 68.868 0.015 0.000 1.151 347 T HN 0.554 nan 8.240 nan 0.000 0.529 348 G N 0.359 109.137 108.800 -0.037 0.000 2.495 348 G HA2 0.629 4.590 3.960 0.001 0.000 0.294 348 G HA3 0.629 4.590 3.960 0.001 0.000 0.294 348 G C -3.160 171.667 174.900 -0.121 0.000 1.397 348 G CA -1.074 43.986 45.100 -0.065 0.000 0.790 348 G HN 0.796 nan 8.290 nan 0.000 0.486 349 P HA 0.252 nan 4.420 nan 0.000 0.275 349 P C -0.994 175.985 177.300 -0.535 0.000 1.228 349 P CA -0.468 62.356 63.100 -0.459 0.000 0.786 349 P CB 1.034 32.274 31.700 -0.767 0.000 0.927 350 N N 1.836 120.224 118.700 -0.521 0.000 2.417 350 N HA 0.185 4.926 4.740 0.001 0.000 0.274 350 N C -0.940 174.307 175.510 -0.438 0.000 0.987 350 N CA -0.494 52.361 53.050 -0.324 0.000 0.912 350 N CB 0.476 38.869 38.487 -0.158 0.000 1.177 350 N HN 0.195 nan 8.380 nan 0.000 0.490 351 F N 1.713 121.662 119.950 -0.001 0.000 2.730 351 F HA 0.240 4.768 4.527 0.001 0.000 0.295 351 F C 2.032 177.827 175.800 -0.008 0.000 1.143 351 F CA -0.390 57.610 58.000 0.001 0.000 1.367 351 F CB 0.371 39.416 39.000 0.074 0.000 0.970 351 F HN 0.439 nan 8.300 nan 0.000 0.514 352 S N -0.431 115.265 115.700 -0.007 0.000 2.392 352 S HA -0.257 4.214 4.470 0.001 0.000 0.232 352 S C 1.148 175.604 174.600 -0.240 0.000 1.041 352 S CA 1.648 59.752 58.200 -0.160 0.000 1.026 352 S CB -0.435 62.504 63.200 -0.436 0.000 0.845 352 S HN 0.578 nan 8.310 nan 0.000 0.465 353 H N -0.811 118.328 119.070 0.115 0.000 2.487 353 H HA 0.392 4.949 4.556 0.001 0.000 0.290 353 H C -0.312 175.027 175.328 0.018 0.000 1.081 353 H CA -0.611 55.478 56.048 0.068 0.000 1.116 353 H CB 0.163 29.945 29.762 0.033 0.000 1.560 353 H HN 0.154 nan 8.280 nan 0.000 0.548 354 L N 1.477 122.696 121.223 -0.007 0.000 2.380 354 L HA 0.315 4.656 4.340 0.001 0.000 0.273 354 L C 0.868 177.516 176.870 -0.369 0.000 1.138 354 L CA -0.137 54.573 54.840 -0.217 0.000 0.832 354 L CB 0.741 42.566 42.059 -0.391 0.000 1.124 354 L HN 0.235 nan 8.230 nan 0.000 0.454 355 G N 4.963 113.612 108.800 -0.251 0.000 2.444 355 G HA2 0.285 4.246 3.960 0.001 0.000 0.303 355 G HA3 0.285 4.246 3.960 0.001 0.000 0.303 355 G C -0.596 174.192 174.900 -0.187 0.000 1.032 355 G CA -0.386 44.631 45.100 -0.138 0.000 1.137 355 G HN 0.443 nan 8.290 nan 0.000 0.430 356 F N 1.823 121.793 119.950 0.034 0.000 2.412 356 F HA 0.423 4.950 4.527 0.001 0.000 0.348 356 F C 1.413 177.224 175.800 0.019 0.000 1.102 356 F CA -0.184 57.833 58.000 0.028 0.000 1.196 356 F CB 1.151 40.166 39.000 0.026 0.000 1.144 356 F HN 0.508 nan 8.300 nan 0.000 0.541 357 G N 0.969 109.893 108.800 0.207 0.000 2.636 357 G HA2 0.341 4.301 3.960 0.001 0.000 0.246 357 G HA3 0.341 4.301 3.960 0.001 0.000 0.246 357 G C 0.786 175.731 174.900 0.074 0.000 1.216 357 G CA -0.131 45.033 45.100 0.106 0.000 0.854 357 G HN 0.907 nan 8.290 nan 0.000 0.572 358 A N -0.188 122.582 122.820 -0.084 0.000 2.015 358 A HA -0.004 4.317 4.320 0.001 0.000 0.219 358 A C 1.541 178.976 177.584 -0.249 0.000 1.163 358 A CA 1.161 53.067 52.037 -0.219 0.000 0.646 358 A CB -0.250 18.483 19.000 -0.444 0.000 0.806 358 A HN 0.646 nan 8.150 nan 0.000 0.448 359 H N -0.787 118.389 119.070 0.175 0.000 2.486 359 H HA 0.145 4.701 4.556 0.001 0.000 0.284 359 H C 0.190 175.604 175.328 0.142 0.000 1.103 359 H CA -0.141 55.974 56.048 0.111 0.000 1.089 359 H CB 0.054 29.847 29.762 0.053 0.000 1.603 359 H HN 0.383 nan 8.280 nan 0.000 0.557 360 D N 0.362 120.938 120.400 0.292 0.000 2.218 360 D HA -0.131 4.510 4.640 0.001 0.000 0.204 360 D C 1.798 178.313 176.300 0.359 0.000 0.976 360 D CA 1.167 55.346 54.000 0.299 0.000 0.853 360 D CB -0.045 40.963 40.800 0.346 0.000 0.939 360 D HN 0.769 nan 8.370 nan 0.000 0.481 361 H N -2.617 116.584 119.070 0.219 0.000 2.575 361 H HA 0.231 4.787 4.556 0.001 0.000 0.267 361 H C -0.116 175.443 175.328 0.385 0.000 0.966 361 H CA -0.287 55.948 56.048 0.311 0.000 1.165 361 H CB 0.385 30.145 29.762 -0.003 0.000 1.433 361 H HN -0.193 nan 8.280 nan 0.000 0.544 362 D N 0.948 121.237 120.400 -0.183 0.000 2.453 362 D HA 0.102 4.743 4.640 0.001 0.000 0.238 362 D C 0.308 176.645 176.300 0.061 0.000 1.088 362 D CA -0.583 53.355 54.000 -0.104 0.000 0.854 362 D CB 1.452 42.095 40.800 -0.262 0.000 1.076 362 D HN 0.172 nan 8.370 nan 0.000 0.533 363 L N 3.540 124.836 121.223 0.122 0.000 2.418 363 L HA 0.030 4.371 4.340 0.001 0.000 0.218 363 L C 1.999 178.993 176.870 0.206 0.000 1.125 363 L CA 0.416 55.333 54.840 0.128 0.000 0.835 363 L CB -0.188 41.959 42.059 0.146 0.000 0.953 363 L HN 0.436 nan 8.230 nan 0.000 0.454 364 L N -1.094 120.230 121.223 0.169 0.000 2.291 364 L HA -0.053 4.287 4.340 0.001 0.000 0.214 364 L C 1.799 178.720 176.870 0.086 0.000 1.120 364 L CA 1.622 56.552 54.840 0.150 0.000 0.799 364 L CB -0.409 41.704 42.059 0.090 0.000 0.925 364 L HN 0.230 nan 8.230 nan 0.000 0.446 365 L N -1.354 119.884 121.223 0.025 0.000 2.878 365 L HA 0.144 4.484 4.340 0.001 0.000 0.253 365 L C 1.616 178.485 176.870 -0.002 0.000 1.135 365 L CA 0.055 54.859 54.840 -0.059 0.000 0.943 365 L CB -0.221 41.656 42.059 -0.303 0.000 1.307 365 L HN 0.246 nan 8.230 nan 0.000 0.545 366 N N 0.617 119.371 118.700 0.090 0.000 2.459 366 N HA -0.191 4.549 4.740 0.001 0.000 0.181 366 N C 0.626 176.231 175.510 0.158 0.000 1.046 366 N CA 0.904 54.038 53.050 0.139 0.000 0.904 366 N CB -0.171 38.406 38.487 0.150 0.000 0.964 366 N HN 0.292 nan 8.380 nan 0.000 0.444 367 F N 1.200 121.132 119.950 -0.030 0.000 2.627 367 F HA 0.364 4.892 4.527 0.001 0.000 0.329 367 F C -0.275 175.523 175.800 -0.004 0.000 1.378 367 F CA -1.171 56.807 58.000 -0.037 0.000 1.134 367 F CB -0.093 38.849 39.000 -0.097 0.000 1.229 367 F HN -0.041 nan 8.300 nan 0.000 0.537 368 N N 1.763 120.446 118.700 -0.029 0.000 2.411 368 N HA 0.055 4.796 4.740 0.001 0.000 0.259 368 N C -0.403 175.048 175.510 -0.099 0.000 1.103 368 N CA 0.214 53.250 53.050 -0.024 0.000 0.954 368 N CB 0.489 38.959 38.487 -0.028 0.000 1.085 368 N HN 0.434 nan 8.380 nan 0.000 0.485 369 N N 2.700 121.373 118.700 -0.046 0.000 2.467 369 N HA 0.137 4.878 4.740 0.001 0.000 0.278 369 N C 0.486 175.986 175.510 -0.017 0.000 1.306 369 N CA 0.171 53.183 53.050 -0.063 0.000 0.905 369 N CB 0.650 39.099 38.487 -0.064 0.000 1.236 369 N HN 0.885 nan 8.380 nan 0.000 0.509 370 G N -0.318 108.473 108.800 -0.014 0.000 2.132 370 G HA2 -0.175 3.786 3.960 0.001 0.000 0.234 370 G HA3 -0.175 3.786 3.960 0.001 0.000 0.234 370 G C 0.271 175.177 174.900 0.010 0.000 0.989 370 G CA -0.027 45.070 45.100 -0.004 0.000 0.676 370 G HN 0.641 nan 8.290 nan 0.000 0.522 371 G N -1.548 107.268 108.800 0.026 0.000 2.682 371 G HA2 0.718 4.678 3.960 0.001 0.000 0.290 371 G HA3 0.718 4.678 3.960 0.001 0.000 0.290 371 G C -1.503 173.428 174.900 0.052 0.000 1.425 371 G CA -0.878 44.243 45.100 0.036 0.000 0.807 371 G HN 0.691 nan 8.290 nan 0.000 0.482 372 L N 1.400 122.651 121.223 0.048 0.000 2.307 372 L HA 0.550 4.890 4.340 0.001 0.000 0.282 372 L C -1.913 174.997 176.870 0.066 0.000 1.051 372 L CA -1.931 52.942 54.840 0.054 0.000 0.804 372 L CB 1.350 43.427 42.059 0.031 0.000 1.197 372 L HN 0.234 nan 8.230 nan 0.000 0.431 373 P HA 0.186 nan 4.420 nan 0.000 0.269 373 P C -0.465 176.825 177.300 -0.018 0.000 1.209 373 P CA -0.035 63.102 63.100 0.062 0.000 0.776 373 P CB 0.470 32.212 31.700 0.070 0.000 0.876 374 I N 1.399 121.940 120.570 -0.049 0.000 2.428 374 I HA 0.570 4.741 4.170 0.001 0.000 0.289 374 I C 1.043 177.083 176.117 -0.128 0.000 1.019 374 I CA 0.897 62.159 61.300 -0.065 0.000 1.351 374 I CB 0.551 38.524 38.000 -0.045 0.000 1.412 374 I HN 0.585 nan 8.210 nan 0.000 0.513 375 G N 4.585 113.319 108.800 -0.109 0.000 2.368 375 G HA2 0.022 3.983 3.960 0.001 0.000 0.302 375 G HA3 0.022 3.983 3.960 0.001 0.000 0.302 375 G C -1.463 173.374 174.900 -0.105 0.000 1.329 375 G CA -0.992 44.024 45.100 -0.140 0.000 0.935 375 G HN 0.517 nan 8.290 nan 0.000 0.590 376 E N 0.582 120.717 120.200 -0.110 0.000 2.299 376 E HA 0.315 4.666 4.350 0.001 0.000 0.272 376 E C 0.329 176.903 176.600 -0.043 0.000 1.043 376 E CA -0.033 56.327 56.400 -0.068 0.000 0.895 376 E CB 0.746 30.402 29.700 -0.073 0.000 1.011 376 E HN 0.366 nan 8.360 nan 0.000 0.432 377 R N 3.546 124.041 120.500 -0.007 0.000 2.316 377 R HA 0.313 4.654 4.340 0.001 0.000 0.314 377 R C 0.157 176.497 176.300 0.067 0.000 1.069 377 R CA 0.042 56.157 56.100 0.025 0.000 0.959 377 R CB -0.004 30.313 30.300 0.028 0.000 0.987 377 R HN 0.524 nan 8.270 nan 0.000 0.446 378 I N -0.699 119.935 120.570 0.106 0.000 2.865 378 I HA 0.522 4.693 4.170 0.001 0.000 0.302 378 I C -0.664 175.577 176.117 0.206 0.000 1.140 378 I CA -1.240 60.167 61.300 0.178 0.000 1.021 378 I CB 2.034 40.202 38.000 0.279 0.000 1.233 378 I HN 0.407 nan 8.210 nan 0.000 0.427 379 I N 4.428 125.126 120.570 0.213 0.000 2.385 379 I HA 0.401 4.572 4.170 0.001 0.000 0.294 379 I C -0.590 175.715 176.117 0.313 0.000 0.988 379 I CA -0.991 60.447 61.300 0.229 0.000 1.265 379 I CB 1.958 40.051 38.000 0.155 0.000 1.388 379 I HN 0.325 nan 8.210 nan 0.000 0.480 380 V N 6.241 126.388 119.914 0.387 0.000 2.350 380 V HA 0.668 4.788 4.120 0.001 0.000 0.285 380 V C 0.180 176.511 176.094 0.395 0.000 1.014 380 V CA -0.295 62.276 62.300 0.453 0.000 0.831 380 V CB 1.095 33.247 31.823 0.548 0.000 1.000 380 V HN 0.869 nan 8.190 nan 0.000 0.433 381 A N 3.667 126.585 122.820 0.164 0.000 2.437 381 A HA 1.098 5.419 4.320 0.001 0.000 0.292 381 A C 0.134 177.533 177.584 -0.308 0.000 1.173 381 A CA -0.139 51.790 52.037 -0.181 0.000 0.785 381 A CB 2.158 21.097 19.000 -0.101 0.000 1.351 381 A HN 1.480 nan 8.150 nan 0.000 0.431 382 G N -0.679 107.774 108.800 -0.578 0.000 2.317 382 G HA2 0.508 4.468 3.960 0.001 0.000 0.293 382 G HA3 0.508 4.468 3.960 0.001 0.000 0.293 382 G C -1.591 173.201 174.900 -0.180 0.000 1.287 382 G CA -0.578 44.372 45.100 -0.250 0.000 0.850 382 G HN 0.829 nan 8.290 nan 0.000 0.515 383 R N -0.671 119.804 120.500 -0.043 0.000 2.604 383 R HA 0.621 4.961 4.340 0.001 0.000 0.281 383 R C -1.502 174.767 176.300 -0.051 0.000 1.020 383 R CA -0.601 55.365 56.100 -0.224 0.000 0.899 383 R CB 2.340 32.323 30.300 -0.527 0.000 1.205 383 R HN 0.449 nan 8.270 nan 0.000 0.450 384 V N 5.538 125.441 119.914 -0.018 0.000 2.333 384 V HA 0.331 4.451 4.120 0.001 0.000 0.274 384 V C 0.231 176.299 176.094 -0.043 0.000 1.028 384 V CA -0.442 61.856 62.300 -0.002 0.000 0.851 384 V CB 1.116 32.969 31.823 0.050 0.000 1.000 384 V HN 0.563 nan 8.190 nan 0.000 0.456 385 V N 1.996 121.884 119.914 -0.044 0.000 3.113 385 V HA 0.845 4.965 4.120 0.001 0.000 0.316 385 V C -0.492 175.611 176.094 0.015 0.000 1.125 385 V CA -0.855 61.432 62.300 -0.022 0.000 1.026 385 V CB 2.247 34.047 31.823 -0.038 0.000 1.080 385 V HN 0.746 nan 8.190 nan 0.000 0.444 386 D N 0.227 120.657 120.400 0.050 0.000 2.478 386 D HA 0.271 4.912 4.640 0.001 0.000 0.263 386 D C 0.660 176.978 176.300 0.030 0.000 1.153 386 D CA -0.508 53.541 54.000 0.082 0.000 1.038 386 D CB 1.175 42.072 40.800 0.161 0.000 1.120 386 D HN 0.613 nan 8.370 nan 0.000 0.564 387 Q N -1.343 118.442 119.800 -0.025 0.000 2.364 387 Q HA -0.092 4.248 4.340 0.001 0.000 0.207 387 Q C 0.897 176.749 176.000 -0.246 0.000 0.970 387 Q CA 0.926 56.627 55.803 -0.169 0.000 0.888 387 Q CB -0.233 28.344 28.738 -0.269 0.000 0.951 387 Q HN 0.521 nan 8.270 nan 0.000 0.469 388 Y N -0.853 119.435 120.300 -0.020 0.000 2.490 388 Y HA 0.121 4.672 4.550 0.001 0.000 0.281 388 Y C 1.538 177.424 175.900 -0.023 0.000 1.174 388 Y CA 0.449 58.535 58.100 -0.024 0.000 1.295 388 Y CB 0.778 39.223 38.460 -0.026 0.000 1.062 388 Y HN 0.213 nan 8.280 nan 0.000 0.522 389 G N 0.660 109.513 108.800 0.089 0.000 2.159 389 G HA2 -0.302 3.659 3.960 0.001 0.000 0.227 389 G HA3 -0.302 3.659 3.960 0.001 0.000 0.227 389 G C 0.189 175.116 174.900 0.044 0.000 0.986 389 G CA -0.015 45.114 45.100 0.047 0.000 0.651 389 G HN 0.326 nan 8.290 nan 0.000 0.523 390 K N 1.724 122.166 120.400 0.071 0.000 2.201 390 K HA 0.541 4.861 4.320 0.001 0.000 0.278 390 K C -2.086 174.529 176.600 0.025 0.000 1.027 390 K CA -2.010 54.304 56.287 0.046 0.000 0.909 390 K CB 1.591 34.128 32.500 0.060 0.000 1.062 390 K HN 0.069 nan 8.250 nan 0.000 0.465 391 P HA -0.037 nan 4.420 nan 0.000 0.269 391 P C -0.762 176.544 177.300 0.009 0.000 1.215 391 P CA -0.316 62.771 63.100 -0.023 0.000 0.780 391 P CB 0.793 32.464 31.700 -0.049 0.000 0.898 392 V N 4.801 124.721 119.914 0.010 0.000 2.275 392 V HA 0.252 4.373 4.120 0.001 0.000 0.272 392 V C -1.726 174.392 176.094 0.040 0.000 1.028 392 V CA -1.699 60.627 62.300 0.043 0.000 0.810 392 V CB 0.922 32.782 31.823 0.061 0.000 1.043 392 V HN 0.592 nan 8.190 nan 0.000 0.453 393 P HA 0.279 nan 4.420 nan 0.000 0.281 393 P C -0.209 177.125 177.300 0.057 0.000 1.249 393 P CA -0.350 62.776 63.100 0.044 0.000 0.810 393 P CB 0.563 32.286 31.700 0.039 0.000 1.008 394 N N -2.291 116.444 118.700 0.057 0.000 2.725 394 N HA -0.152 4.588 4.740 0.001 0.000 0.251 394 N C -0.218 175.358 175.510 0.110 0.000 1.031 394 N CA 0.819 53.912 53.050 0.071 0.000 0.720 394 N CB -1.719 36.803 38.487 0.057 0.000 0.930 394 N HN 0.468 nan 8.380 nan 0.000 0.543 395 T N 0.015 114.637 114.554 0.113 0.000 2.945 395 T HA 0.610 4.961 4.350 0.001 0.000 0.286 395 T C -0.641 174.156 174.700 0.162 0.000 1.025 395 T CA -0.786 61.407 62.100 0.155 0.000 1.039 395 T CB 1.089 70.030 68.868 0.122 0.000 1.068 395 T HN 0.229 nan 8.240 nan 0.000 0.497 396 L N 4.679 126.022 121.223 0.200 0.000 2.276 396 L HA 0.674 5.015 4.340 0.001 0.000 0.286 396 L C -1.105 175.815 176.870 0.084 0.000 1.061 396 L CA -0.146 54.768 54.840 0.122 0.000 0.807 396 L CB 0.797 42.829 42.059 -0.046 0.000 1.177 396 L HN 0.360 nan 8.230 nan 0.000 0.429 397 V N 5.142 125.107 119.914 0.085 0.000 2.448 397 V HA 0.535 4.655 4.120 0.001 0.000 0.295 397 V C -0.316 175.885 176.094 0.178 0.000 1.025 397 V CA -0.649 61.718 62.300 0.111 0.000 0.859 397 V CB 1.556 33.398 31.823 0.032 0.000 0.988 397 V HN 0.792 nan 8.190 nan 0.000 0.431 398 E N 4.768 125.025 120.200 0.095 0.000 2.248 398 E HA 0.778 5.129 4.350 0.001 0.000 0.267 398 E C -0.917 175.621 176.600 -0.103 0.000 0.877 398 E CA -0.802 55.637 56.400 0.064 0.000 0.759 398 E CB 2.482 32.243 29.700 0.102 0.000 1.182 398 E HN 0.746 nan 8.360 nan 0.000 0.418 399 M N 0.651 120.105 119.600 -0.242 0.000 2.531 399 M HA 0.769 5.250 4.480 0.001 0.000 0.286 399 M C -1.864 174.398 176.300 -0.062 0.000 1.232 399 M CA -0.656 54.334 55.300 -0.517 0.000 0.877 399 M CB 1.376 33.159 32.600 -1.362 0.000 1.726 399 M HN 0.560 nan 8.290 nan 0.000 0.463 400 W N 0.643 121.767 121.300 -0.292 0.000 3.213 400 W HA 0.835 5.496 4.660 0.002 0.000 0.318 400 W C -2.006 174.484 176.519 -0.049 0.000 1.248 400 W CA -0.470 56.775 57.345 -0.168 0.000 1.187 400 W CB 0.887 30.266 29.460 -0.135 0.000 1.403 400 W HN 1.173 nan 8.180 nan 0.000 0.556 401 Q N 1.553 121.405 119.800 0.088 0.000 2.756 401 Q HA 0.737 5.077 4.340 0.001 0.000 0.295 401 Q C -1.227 174.853 176.000 0.134 0.000 0.903 401 Q CA -1.166 54.651 55.803 0.024 0.000 0.768 401 Q CB 1.427 30.163 28.738 -0.004 0.000 1.472 401 Q HN 0.956 nan 8.270 nan 0.000 0.416 402 A N 1.207 124.080 122.820 0.088 0.000 2.267 402 A HA 0.522 4.843 4.320 0.001 0.000 0.271 402 A C -0.076 177.621 177.584 0.188 0.000 1.131 402 A CA 0.093 52.197 52.037 0.113 0.000 0.818 402 A CB -0.104 18.950 19.000 0.089 0.000 1.118 402 A HN 0.839 nan 8.150 nan 0.000 0.501 403 N N -0.923 117.851 118.700 0.122 0.000 2.431 403 N HA 0.404 5.145 4.740 0.001 0.000 0.289 403 N C 0.745 176.152 175.510 -0.173 0.000 1.277 403 N CA 0.167 53.143 53.050 -0.124 0.000 0.972 403 N CB 0.096 38.565 38.487 -0.030 0.000 1.143 403 N HN 0.590 nan 8.380 nan 0.000 0.578 404 A N -1.670 120.995 122.820 -0.257 0.000 2.172 404 A HA 0.130 4.450 4.320 0.001 0.000 0.216 404 A C 1.680 179.238 177.584 -0.043 0.000 1.154 404 A CA 1.292 53.230 52.037 -0.165 0.000 0.701 404 A CB -1.321 17.571 19.000 -0.179 0.000 0.789 404 A HN 0.805 nan 8.150 nan 0.000 0.465 405 G N -2.343 106.465 108.800 0.012 0.000 3.088 405 G HA2 0.384 4.345 3.960 0.001 0.000 0.217 405 G HA3 0.384 4.345 3.960 0.001 0.000 0.217 405 G C 1.080 176.145 174.900 0.276 0.000 1.159 405 G CA 0.442 45.609 45.100 0.111 0.000 0.760 405 G HN 1.514 nan 8.290 nan 0.000 0.550 406 G N -0.276 108.664 108.800 0.233 0.000 2.175 406 G HA2 -0.270 3.691 3.960 0.001 0.000 0.244 406 G HA3 -0.270 3.691 3.960 0.001 0.000 0.244 406 G C 0.514 175.545 174.900 0.218 0.000 0.982 406 G CA 0.259 45.572 45.100 0.354 0.000 0.641 406 G HN 0.693 nan 8.290 nan 0.000 0.527 407 R N 1.671 122.282 120.500 0.185 0.000 2.340 407 R HA 0.584 4.925 4.340 0.001 0.000 0.300 407 R C 0.232 176.547 176.300 0.025 0.000 1.069 407 R CA -0.068 56.096 56.100 0.107 0.000 0.984 407 R CB 0.290 30.636 30.300 0.077 0.000 1.003 407 R HN 0.461 nan 8.270 nan 0.000 0.459 408 E N 2.899 123.077 120.200 -0.037 0.000 2.222 408 E HA 0.249 4.600 4.350 0.001 0.000 0.272 408 E C -0.587 176.015 176.600 0.004 0.000 0.982 408 E CA -1.012 55.375 56.400 -0.020 0.000 0.842 408 E CB 1.731 31.387 29.700 -0.074 0.000 1.144 408 E HN 0.362 nan 8.360 nan 0.000 0.397 409 R N 2.841 123.332 120.500 -0.016 0.000 2.870 409 R HA 0.069 4.410 4.340 0.001 0.000 0.254 409 R C -0.995 175.303 176.300 -0.005 0.000 1.392 409 R CA 0.042 56.110 56.100 -0.054 0.000 1.322 409 R CB -0.263 29.921 30.300 -0.194 0.000 1.205 409 R HN 0.428 nan 8.270 nan 0.000 0.597 410 H N 1.517 120.551 119.070 -0.061 0.000 3.086 410 H HA 0.108 4.664 4.556 0.001 0.000 0.353 410 H C -0.097 175.211 175.328 -0.033 0.000 1.134 410 H CA -0.650 55.366 56.048 -0.052 0.000 1.248 410 H CB 1.494 31.221 29.762 -0.057 0.000 1.878 410 H HN 0.189 nan 8.280 nan 0.000 0.527 411 K N 2.170 122.625 120.400 0.091 0.000 2.107 411 K HA -0.155 4.165 4.320 0.001 0.000 0.211 411 K C 1.301 178.016 176.600 0.192 0.000 1.049 411 K CA 2.237 58.592 56.287 0.114 0.000 0.927 411 K CB -0.079 32.442 32.500 0.035 0.000 0.714 411 K HN 0.593 nan 8.250 nan 0.000 0.452 412 N N 0.269 119.180 118.700 0.351 0.000 2.515 412 N HA -0.088 4.652 4.740 0.001 0.000 0.185 412 N C -0.276 175.252 175.510 0.029 0.000 1.109 412 N CA -0.015 53.097 53.050 0.105 0.000 0.903 412 N CB 0.110 38.575 38.487 -0.035 0.000 0.969 412 N HN 0.126 nan 8.380 nan 0.000 0.450 413 D N 1.044 121.476 120.400 0.052 0.000 2.365 413 D HA 0.082 4.723 4.640 0.001 0.000 0.237 413 D C 0.265 176.594 176.300 0.048 0.000 1.190 413 D CA -0.222 53.786 54.000 0.014 0.000 0.867 413 D CB 0.474 41.263 40.800 -0.019 0.000 1.050 413 D HN -0.086 nan 8.370 nan 0.000 0.491 414 R N 3.243 123.778 120.500 0.058 0.000 2.466 414 R HA 0.053 4.394 4.340 0.001 0.000 0.279 414 R C -0.028 176.335 176.300 0.104 0.000 0.976 414 R CA -0.646 55.492 56.100 0.065 0.000 1.081 414 R CB -1.138 29.191 30.300 0.049 0.000 1.215 414 R HN 0.450 nan 8.270 nan 0.000 0.546 415 Y N 2.277 122.567 120.300 -0.017 0.000 2.683 415 Y HA -0.115 4.436 4.550 0.001 0.000 0.340 415 Y C 1.660 177.566 175.900 0.010 0.000 1.245 415 Y CA -0.349 57.748 58.100 -0.004 0.000 1.485 415 Y CB 0.764 39.220 38.460 -0.007 0.000 1.328 415 Y HN 0.111 nan 8.280 nan 0.000 0.603 416 L N 2.753 123.731 121.223 -0.407 0.000 2.465 416 L HA 0.318 4.658 4.340 0.001 0.000 0.224 416 L C 0.967 177.564 176.870 -0.456 0.000 1.145 416 L CA 0.553 55.168 54.840 -0.375 0.000 0.834 416 L CB -0.807 41.109 42.059 -0.239 0.000 0.944 416 L HN 0.627 nan 8.230 nan 0.000 0.451 417 A N 2.353 124.696 122.820 -0.794 0.000 2.520 417 A HA 0.391 4.711 4.320 0.001 0.000 0.245 417 A C -2.055 175.424 177.584 -0.175 0.000 1.072 417 A CA -1.044 50.753 52.037 -0.399 0.000 0.761 417 A CB -0.666 18.188 19.000 -0.243 0.000 1.004 417 A HN 0.251 nan 8.150 nan 0.000 0.499 418 P HA 0.167 nan 4.420 nan 0.000 0.269 418 P C -0.222 177.072 177.300 -0.010 0.000 1.209 418 P CA -0.068 63.006 63.100 -0.044 0.000 0.776 418 P CB 0.497 32.180 31.700 -0.029 0.000 0.876 419 L N 1.695 122.922 121.223 0.007 0.000 2.482 419 L HA 0.105 4.446 4.340 0.001 0.000 0.273 419 L C 1.146 178.042 176.870 0.042 0.000 1.228 419 L CA 0.476 55.332 54.840 0.026 0.000 0.827 419 L CB -0.055 42.021 42.059 0.028 0.000 1.099 419 L HN 0.413 nan 8.230 nan 0.000 0.494 420 D N 2.607 123.048 120.400 0.068 0.000 2.381 420 D HA 0.213 4.853 4.640 0.001 0.000 0.235 420 D C -1.762 174.629 176.300 0.152 0.000 1.068 420 D CA -2.146 51.909 54.000 0.092 0.000 0.832 420 D CB 1.837 42.684 40.800 0.078 0.000 1.101 420 D HN 0.149 nan 8.370 nan 0.000 0.515 421 P HA -0.080 nan 4.420 nan 0.000 0.223 421 P C -0.088 177.427 177.300 0.359 0.000 1.144 421 P CA 0.893 64.132 63.100 0.232 0.000 0.783 421 P CB 0.203 31.986 31.700 0.137 0.000 0.771 422 N N -1.829 117.064 118.700 0.322 0.000 2.275 422 N HA 0.196 4.936 4.740 0.001 0.000 0.236 422 N C -0.854 174.938 175.510 0.471 0.000 1.154 422 N CA -0.326 52.945 53.050 0.369 0.000 0.866 422 N CB 0.115 38.728 38.487 0.210 0.000 1.093 422 N HN 0.021 nan 8.380 nan 0.000 0.515 423 F N -0.358 119.688 119.950 0.161 0.000 2.617 423 F HA 0.507 5.035 4.527 0.001 0.000 0.325 423 F C 0.803 176.248 175.800 -0.592 0.000 1.179 423 F CA -0.985 56.968 58.000 -0.078 0.000 0.965 423 F CB 1.227 40.181 39.000 -0.077 0.000 1.232 423 F HN -0.071 nan 8.300 nan 0.000 0.461 424 G N 1.980 110.036 108.800 -1.240 0.000 2.490 424 G HA2 0.352 4.312 3.960 0.001 0.000 0.211 424 G HA3 0.352 4.312 3.960 0.001 0.000 0.211 424 G C 1.134 175.424 174.900 -1.016 0.000 1.159 424 G CA 0.413 44.677 45.100 -1.393 0.000 0.819 424 G HN 1.760 nan 8.290 nan 0.000 0.539 425 G N -1.629 106.386 108.800 -1.309 0.000 2.176 425 G HA2 -0.146 3.815 3.960 0.001 0.000 0.232 425 G HA3 -0.146 3.815 3.960 0.001 0.000 0.232 425 G C -0.025 174.704 174.900 -0.286 0.000 0.986 425 G CA 0.171 44.813 45.100 -0.763 0.000 0.643 425 G HN 0.874 nan 8.290 nan 0.000 0.522 426 V N -0.027 119.741 119.914 -0.243 0.000 2.769 426 V HA 0.955 5.076 4.120 0.001 0.000 0.312 426 V C 0.660 176.711 176.094 -0.072 0.000 1.061 426 V CA 0.176 62.417 62.300 -0.097 0.000 0.931 426 V CB 1.829 33.606 31.823 -0.076 0.000 1.010 426 V HN 1.134 nan 8.190 nan 0.000 0.433 427 G N 3.126 111.889 108.800 -0.061 0.000 2.682 427 G HA2 0.883 4.843 3.960 0.001 0.000 0.290 427 G HA3 0.883 4.843 3.960 0.001 0.000 0.290 427 G C -1.384 173.634 174.900 0.196 0.000 1.425 427 G CA -0.825 44.315 45.100 0.066 0.000 0.807 427 G HN 0.885 nan 8.290 nan 0.000 0.482 431 T N -0.565 113.992 114.554 0.005 0.000 2.940 431 T HA 0.454 4.804 4.350 0.001 0.000 0.309 431 T C 0.175 174.896 174.700 0.036 0.000 1.056 431 T CA -0.141 61.995 62.100 0.061 0.000 1.137 431 T CB 0.531 69.455 68.868 0.094 0.000 0.976 431 T HN 0.639 nan 8.240 nan 0.000 0.547 432 D N 1.709 122.143 120.400 0.057 0.000 2.376 432 D HA 0.178 4.818 4.640 0.001 0.000 0.268 432 D C 1.417 177.755 176.300 0.063 0.000 1.252 432 D CA -0.679 53.351 54.000 0.050 0.000 1.041 432 D CB -0.271 40.567 40.800 0.063 0.000 1.109 432 D HN 0.378 nan 8.370 nan 0.000 0.552 433 S N -1.282 114.454 115.700 0.061 0.000 2.400 433 S HA -0.139 4.331 4.470 0.001 0.000 0.232 433 S C 1.007 175.644 174.600 0.062 0.000 1.025 433 S CA 1.133 59.366 58.200 0.055 0.000 0.993 433 S CB -0.331 62.899 63.200 0.049 0.000 0.808 433 S HN 0.469 nan 8.310 nan 0.000 0.478 434 D N -0.455 120.007 120.400 0.103 0.000 2.349 434 D HA 0.225 4.866 4.640 0.001 0.000 0.214 434 D C 1.315 177.598 176.300 -0.030 0.000 1.063 434 D CA 0.594 54.653 54.000 0.098 0.000 0.847 434 D CB 0.553 41.513 40.800 0.266 0.000 0.933 434 D HN 0.501 nan 8.370 nan 0.000 0.513 435 G N 0.785 109.573 108.800 -0.021 0.000 2.175 435 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 435 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 435 G C 0.007 174.811 174.900 -0.159 0.000 0.982 435 G CA -0.268 44.772 45.100 -0.101 0.000 0.641 435 G HN 0.299 nan 8.290 nan 0.000 0.527 436 Y N 0.446 120.777 120.300 0.051 0.000 2.299 436 Y HA 0.580 5.131 4.550 0.000 0.000 0.326 436 Y C 0.756 176.686 175.900 0.050 0.000 1.164 436 Y CA -0.171 57.937 58.100 0.013 0.000 1.234 436 Y CB 0.664 39.088 38.460 -0.059 0.000 1.219 436 Y HN 0.415 nan 8.280 nan 0.000 0.497 437 Y N -0.970 119.408 120.300 0.129 0.000 2.605 437 Y HA 0.871 5.421 4.550 0.001 0.000 0.343 437 Y C -0.867 175.016 175.900 -0.029 0.000 1.036 437 Y CA -1.467 56.617 58.100 -0.027 0.000 1.065 437 Y CB 1.722 40.148 38.460 -0.057 0.000 1.288 437 Y HN 0.466 nan 8.280 nan 0.000 0.481 438 S N 0.724 116.335 115.700 -0.149 0.000 2.537 438 S HA 0.776 5.246 4.470 0.001 0.000 0.270 438 S C -1.752 172.748 174.600 -0.168 0.000 1.142 438 S CA -0.786 57.345 58.200 -0.115 0.000 0.870 438 S CB 1.306 64.482 63.200 -0.039 0.000 1.112 438 S HN 0.637 nan 8.310 nan 0.000 0.466 439 F N 0.523 120.668 119.950 0.326 0.000 2.588 439 F HA 0.702 5.229 4.527 0.000 0.000 0.314 439 F C 0.372 176.292 175.800 0.201 0.000 1.069 439 F CA -0.848 57.321 58.000 0.282 0.000 0.931 439 F CB 2.215 41.377 39.000 0.271 0.000 1.260 439 F HN 0.642 nan 8.300 nan 0.000 0.465 440 R N 0.948 121.667 120.500 0.365 0.000 2.637 440 R HA 0.767 5.108 4.340 0.001 0.000 0.291 440 R C -1.039 175.404 176.300 0.238 0.000 0.963 440 R CA -0.149 56.097 56.100 0.244 0.000 0.901 440 R CB 2.082 32.466 30.300 0.140 0.000 1.160 440 R HN 0.847 nan 8.270 nan 0.000 0.457 441 T N 2.571 117.253 114.554 0.212 0.000 2.658 441 T HA 0.390 4.740 4.350 0.001 0.000 0.305 441 T C -1.581 173.192 174.700 0.122 0.000 1.551 441 T CA -0.670 61.561 62.100 0.218 0.000 0.985 441 T CB 0.701 69.707 68.868 0.231 0.000 1.731 441 T HN 0.549 nan 8.240 nan 0.000 0.486 442 I N 0.063 120.647 120.570 0.023 0.000 2.493 442 I HA 0.705 4.876 4.170 0.001 0.000 0.298 442 I C -0.096 175.921 176.117 -0.167 0.000 0.998 442 I CA -0.992 60.224 61.300 -0.141 0.000 1.137 442 I CB 1.408 39.207 38.000 -0.335 0.000 1.310 442 I HN 0.553 nan 8.210 nan 0.000 0.445 443 K N 6.383 126.662 120.400 -0.202 0.000 2.436 443 K HA 0.261 4.581 4.320 0.001 0.000 0.282 443 K C -2.223 174.194 176.600 -0.305 0.000 1.044 443 K CA -1.194 54.890 56.287 -0.338 0.000 1.028 443 K CB 0.428 32.660 32.500 -0.447 0.000 0.919 443 K HN 0.503 nan 8.250 nan 0.000 0.474 444 P HA 0.151 nan 4.420 nan 0.000 0.276 444 P C -0.434 176.781 177.300 -0.141 0.000 1.252 444 P CA -0.526 62.477 63.100 -0.162 0.000 0.802 444 P CB 1.157 32.801 31.700 -0.093 0.000 1.035 445 G N 0.872 109.651 108.800 -0.035 0.000 2.437 445 G HA2 0.557 4.517 3.960 0.001 0.000 0.319 445 G HA3 0.557 4.517 3.960 0.001 0.000 0.319 445 G C -2.588 172.390 174.900 0.129 0.000 1.158 445 G CA -1.613 43.506 45.100 0.032 0.000 0.899 445 G HN 0.342 nan 8.290 nan 0.000 0.502 446 P HA 0.292 nan 4.420 nan 0.000 0.273 446 P C -1.431 176.022 177.300 0.254 0.000 1.250 446 P CA -0.019 63.149 63.100 0.113 0.000 0.793 446 P CB 0.602 32.383 31.700 0.136 0.000 1.011 447 Y N -3.685 116.730 120.300 0.190 0.000 2.558 447 Y HA 0.607 5.158 4.550 0.002 0.000 0.333 447 Y C -3.169 172.570 175.900 -0.267 0.000 1.125 447 Y CA -3.213 54.820 58.100 -0.112 0.000 1.039 447 Y CB 0.447 38.756 38.460 -0.252 0.000 1.331 447 Y HN 0.170 nan 8.280 nan 0.000 0.456 448 P HA 0.273 nan 4.420 nan 0.000 0.276 448 P C -1.078 176.140 177.300 -0.137 0.000 1.244 448 P CA 0.164 62.702 63.100 -0.935 0.000 0.801 448 P CB 1.372 32.137 31.700 -1.559 0.000 1.006 449 W N 0.026 121.116 121.300 -0.349 0.000 3.146 449 W HA 0.412 5.072 4.660 0.000 0.000 0.319 449 W C -1.278 175.168 176.519 -0.121 0.000 1.258 449 W CA -1.113 56.157 57.345 -0.126 0.000 1.189 449 W CB 0.457 29.923 29.460 0.010 0.000 1.412 449 W HN 0.197 nan 8.180 nan 0.000 0.567 450 R N 2.708 123.124 120.500 -0.140 0.000 2.593 450 R HA 0.133 4.474 4.340 0.001 0.000 0.282 450 R C 0.001 176.028 176.300 -0.456 0.000 1.300 450 R CA 0.061 55.996 56.100 -0.274 0.000 1.221 450 R CB 0.248 30.481 30.300 -0.111 0.000 1.157 450 R HN 0.509 nan 8.270 nan 0.000 0.555 451 N N 0.955 119.176 118.700 -0.798 0.000 2.871 451 N HA 0.124 4.864 4.740 0.001 0.000 0.204 451 N C 0.653 175.899 175.510 -0.439 0.000 1.233 451 N CA 0.332 52.908 53.050 -0.790 0.000 1.124 451 N CB 0.069 37.587 38.487 -1.614 0.000 1.414 451 N HN 0.357 nan 8.380 nan 0.000 0.511 452 G N -0.366 108.178 108.800 -0.425 0.000 2.621 452 G HA2 0.285 4.246 3.960 0.001 0.000 0.271 452 G HA3 0.285 4.246 3.960 0.001 0.000 0.271 452 G C -1.822 172.948 174.900 -0.216 0.000 1.236 452 G CA -0.656 44.302 45.100 -0.236 0.000 0.958 452 G HN 0.375 nan 8.290 nan 0.000 0.512 453 P HA 0.043 nan 4.420 nan 0.000 0.233 453 P C 0.415 177.671 177.300 -0.073 0.000 1.167 453 P CA 0.815 63.857 63.100 -0.097 0.000 0.770 453 P CB 0.428 32.097 31.700 -0.050 0.000 0.837 454 N N -0.070 118.601 118.700 -0.048 0.000 2.646 454 N HA 0.080 4.821 4.740 0.001 0.000 0.296 454 N C -1.374 174.220 175.510 0.139 0.000 1.886 454 N CA -0.156 52.937 53.050 0.072 0.000 0.855 454 N CB -0.149 38.435 38.487 0.163 0.000 1.336 454 N HN -0.258 nan 8.380 nan 0.000 0.496 455 D N 0.079 120.418 120.400 -0.103 0.000 2.175 455 D HA 0.352 4.992 4.640 0.001 0.000 0.248 455 D C -0.598 175.716 176.300 0.023 0.000 1.047 455 D CA 0.256 54.245 54.000 -0.019 0.000 0.883 455 D CB 0.757 41.333 40.800 -0.374 0.000 1.180 455 D HN 0.203 nan 8.370 nan 0.000 0.438 456 W N 2.041 123.442 121.300 0.170 0.000 2.715 456 W HA 0.298 4.959 4.660 0.001 0.000 0.331 456 W C 0.166 176.719 176.519 0.057 0.000 1.031 456 W CA -0.861 56.568 57.345 0.140 0.000 1.237 456 W CB 1.056 30.528 29.460 0.021 0.000 1.378 456 W HN -0.080 nan 8.180 nan 0.000 0.454 457 R N 2.861 123.340 120.500 -0.035 0.000 2.590 457 R HA 0.242 4.582 4.340 0.001 0.000 0.274 457 R C -2.207 174.014 176.300 -0.132 0.000 1.061 457 R CA -1.795 54.122 56.100 -0.306 0.000 1.081 457 R CB -0.191 29.602 30.300 -0.845 0.000 0.984 457 R HN 0.099 nan 8.270 nan 0.000 0.448 458 P HA 0.031 nan 4.420 nan 0.000 0.272 458 P C -0.623 176.790 177.300 0.189 0.000 1.230 458 P CA -0.156 62.978 63.100 0.057 0.000 0.788 458 P CB 0.485 32.236 31.700 0.085 0.000 0.949 459 A N 2.626 125.542 122.820 0.159 0.000 2.567 459 A HA 0.266 4.586 4.320 0.001 0.000 0.240 459 A C 0.360 178.126 177.584 0.304 0.000 1.053 459 A CA 0.772 52.897 52.037 0.146 0.000 0.755 459 A CB -0.843 18.166 19.000 0.016 0.000 0.978 459 A HN 0.771 nan 8.150 nan 0.000 0.507 460 H N -0.278 118.809 119.070 0.028 0.000 3.014 460 H HA 0.635 5.191 4.556 0.001 0.000 0.337 460 H C -1.861 173.307 175.328 -0.267 0.000 1.320 460 H CA -1.221 54.680 56.048 -0.246 0.000 1.128 460 H CB 0.893 30.304 29.762 -0.584 0.000 1.862 460 H HN 0.460 nan 8.280 nan 0.000 0.536 461 I N 2.307 122.629 120.570 -0.414 0.000 2.465 461 I HA 0.191 4.361 4.170 0.001 0.000 0.291 461 I C -0.095 175.725 176.117 -0.496 0.000 1.014 461 I CA -0.690 60.384 61.300 -0.377 0.000 1.093 461 I CB 1.767 39.662 38.000 -0.175 0.000 1.267 461 I HN 0.450 nan 8.210 nan 0.000 0.431 462 H N 5.654 124.334 119.070 -0.650 0.000 2.610 462 H HA 0.346 4.902 4.556 0.001 0.000 0.336 462 H C -1.062 173.771 175.328 -0.825 0.000 1.087 462 H CA 0.217 55.739 56.048 -0.876 0.000 1.405 462 H CB 1.275 29.893 29.762 -1.908 0.000 1.460 462 H HN 0.260 nan 8.280 nan 0.000 0.538 463 F N -0.042 119.637 119.950 -0.452 0.000 2.538 463 F HA 0.465 4.993 4.527 0.002 0.000 0.325 463 F C 0.708 176.505 175.800 -0.005 0.000 1.066 463 F CA -0.767 57.123 58.000 -0.185 0.000 0.946 463 F CB 2.286 41.264 39.000 -0.038 0.000 1.199 463 F HN 0.545 nan 8.300 nan 0.000 0.473 464 G N 2.666 111.604 108.800 0.231 0.000 2.683 464 G HA2 0.669 4.630 3.960 0.001 0.000 0.299 464 G HA3 0.669 4.630 3.960 0.001 0.000 0.299 464 G C -1.795 173.220 174.900 0.190 0.000 1.432 464 G CA -0.437 44.813 45.100 0.251 0.000 0.978 464 G HN 0.392 nan 8.290 nan 0.000 0.513 465 I N 1.862 122.533 120.570 0.168 0.000 2.436 465 I HA 0.286 4.457 4.170 0.001 0.000 0.289 465 I C 1.300 177.487 176.117 0.117 0.000 1.010 465 I CA -0.621 60.760 61.300 0.135 0.000 1.098 465 I CB 2.202 40.275 38.000 0.121 0.000 1.266 465 I HN 0.546 nan 8.210 nan 0.000 0.434 466 S N 3.982 119.760 115.700 0.130 0.000 2.336 466 S HA 0.432 4.903 4.470 0.001 0.000 0.216 466 S C 1.149 175.811 174.600 0.103 0.000 1.032 466 S CA 0.478 58.773 58.200 0.157 0.000 0.973 466 S CB -0.647 62.735 63.200 0.303 0.000 0.888 466 S HN 1.398 nan 8.310 nan 0.000 0.455 467 G N 1.940 110.804 108.800 0.106 0.000 2.725 467 G HA2 -0.124 3.837 3.960 0.001 0.000 0.220 467 G HA3 -0.124 3.837 3.960 0.001 0.000 0.220 467 G C -2.374 172.564 174.900 0.063 0.000 1.357 467 G CA -0.198 44.945 45.100 0.072 0.000 0.866 467 G HN 0.417 nan 8.290 nan 0.000 0.548 468 P HA 0.211 nan 4.420 nan 0.000 0.255 468 P C 0.516 177.810 177.300 -0.010 0.000 1.248 468 P CA 1.377 64.516 63.100 0.064 0.000 0.807 468 P CB 0.356 32.165 31.700 0.182 0.000 1.150 469 S N -0.687 114.917 115.700 -0.161 0.000 2.638 469 S HA 0.381 4.851 4.470 0.001 0.000 0.274 469 S C 0.999 175.474 174.600 -0.209 0.000 1.157 469 S CA -0.791 57.277 58.200 -0.220 0.000 0.826 469 S CB 0.499 63.436 63.200 -0.438 0.000 1.139 469 S HN -0.020 nan 8.310 nan 0.000 0.474 470 I N -1.235 119.246 120.570 -0.148 0.000 2.614 470 I HA 0.144 4.315 4.170 0.001 0.000 0.258 470 I C 2.085 178.105 176.117 -0.161 0.000 1.189 470 I CA 1.258 62.495 61.300 -0.106 0.000 1.462 470 I CB -0.669 37.299 38.000 -0.054 0.000 1.092 470 I HN 0.680 nan 8.210 nan 0.000 0.442 471 A N 1.817 124.465 122.820 -0.287 0.000 2.070 471 A HA -0.148 4.173 4.320 0.001 0.000 0.220 471 A C 2.401 179.798 177.584 -0.311 0.000 1.159 471 A CA 2.187 54.039 52.037 -0.307 0.000 0.656 471 A CB -1.087 17.649 19.000 -0.441 0.000 0.800 471 A HN 0.685 nan 8.150 nan 0.000 0.453 472 T N -2.642 111.686 114.554 -0.378 0.000 3.037 472 T HA 0.140 4.490 4.350 0.001 0.000 0.252 472 T C 0.892 175.553 174.700 -0.065 0.000 1.073 472 T CA 0.462 62.439 62.100 -0.205 0.000 1.091 472 T CB -0.344 68.403 68.868 -0.203 0.000 0.935 472 T HN 0.356 nan 8.240 nan 0.000 0.488 473 K N 1.535 121.904 120.400 -0.052 0.000 2.561 473 K HA 0.255 4.575 4.320 0.001 0.000 0.280 473 K C -0.815 175.807 176.600 0.037 0.000 0.975 473 K CA -0.123 56.174 56.287 0.017 0.000 1.024 473 K CB -0.001 32.516 32.500 0.028 0.000 0.883 473 K HN 0.361 nan 8.250 nan 0.000 0.496 474 L N 5.021 126.290 121.223 0.076 0.000 2.513 474 L HA 0.525 4.866 4.340 0.001 0.000 0.261 474 L C -1.644 175.308 176.870 0.138 0.000 0.945 474 L CA -0.431 54.469 54.840 0.099 0.000 0.848 474 L CB 1.588 43.715 42.059 0.114 0.000 1.334 474 L HN 0.776 nan 8.230 nan 0.000 0.407 475 I N 3.339 123.996 120.570 0.146 0.000 2.493 475 I HA 0.676 4.846 4.170 0.001 0.000 0.298 475 I C -0.125 176.087 176.117 0.158 0.000 0.998 475 I CA -0.311 61.099 61.300 0.183 0.000 1.137 475 I CB 2.167 40.299 38.000 0.220 0.000 1.310 475 I HN 0.698 nan 8.210 nan 0.000 0.445 476 T N 4.152 118.792 114.554 0.142 0.000 2.671 476 T HA 0.413 4.763 4.350 0.001 0.000 0.300 476 T C -1.782 172.894 174.700 -0.040 0.000 1.238 476 T CA -0.522 61.629 62.100 0.085 0.000 1.020 476 T CB 1.871 70.814 68.868 0.124 0.000 1.503 476 T HN 0.587 nan 8.240 nan 0.000 0.497 477 Q N 1.246 120.933 119.800 -0.189 0.000 2.356 477 Q HA 0.589 4.929 4.340 0.001 0.000 0.270 477 Q C -1.180 174.385 176.000 -0.725 0.000 1.058 477 Q CA -0.705 54.776 55.803 -0.536 0.000 0.802 477 Q CB 2.926 31.207 28.738 -0.761 0.000 1.303 477 Q HN 0.604 nan 8.270 nan 0.000 0.444 478 L N 2.423 123.091 121.223 -0.924 0.000 2.307 478 L HA 0.522 4.863 4.340 0.001 0.000 0.282 478 L C -1.585 174.557 176.870 -1.212 0.000 1.051 478 L CA -0.393 53.674 54.840 -1.289 0.000 0.804 478 L CB 0.578 41.748 42.059 -1.483 0.000 1.197 478 L HN 0.620 nan 8.230 nan 0.000 0.431 479 Y N 2.869 122.795 120.300 -0.623 0.000 2.630 479 Y HA 0.506 5.057 4.550 0.001 0.000 0.337 479 Y C -0.780 174.734 175.900 -0.642 0.000 1.051 479 Y CA -0.539 57.284 58.100 -0.461 0.000 1.121 479 Y CB 1.727 40.044 38.460 -0.238 0.000 1.299 479 Y HN 0.357 nan 8.280 nan 0.000 0.498 480 F N 0.514 120.437 119.950 -0.045 0.000 2.420 480 F HA 0.243 4.770 4.527 0.000 0.000 0.342 480 F C 0.386 176.184 175.800 -0.004 0.000 1.113 480 F CA -1.065 56.841 58.000 -0.155 0.000 1.059 480 F CB 1.195 39.999 39.000 -0.327 0.000 1.128 480 F HN 0.406 nan 8.300 nan 0.000 0.475 481 E N 2.021 122.363 120.200 0.235 0.000 2.868 481 E HA 0.148 4.498 4.350 0.001 0.000 0.246 481 E C 1.124 177.830 176.600 0.176 0.000 0.962 481 E CA 1.206 57.735 56.400 0.214 0.000 0.955 481 E CB -0.032 29.835 29.700 0.279 0.000 0.903 481 E HN 0.956 nan 8.360 nan 0.000 0.524 482 G N 4.233 113.095 108.800 0.104 0.000 2.217 482 G HA2 -0.285 3.675 3.960 0.001 0.000 0.246 482 G HA3 -0.285 3.675 3.960 0.001 0.000 0.246 482 G C 0.094 175.021 174.900 0.045 0.000 0.990 482 G CA 0.065 45.206 45.100 0.068 0.000 0.627 482 G HN 0.716 nan 8.290 nan 0.000 0.522 483 D N 1.998 122.433 120.400 0.059 0.000 2.451 483 D HA 0.232 4.872 4.640 0.001 0.000 0.254 483 D C 0.104 176.400 176.300 -0.008 0.000 1.204 483 D CA -0.917 53.102 54.000 0.032 0.000 0.896 483 D CB 1.189 42.033 40.800 0.073 0.000 1.136 483 D HN 0.259 nan 8.370 nan 0.000 0.499 484 P HA -0.090 nan 4.420 nan 0.000 0.230 484 P C 1.616 178.883 177.300 -0.054 0.000 1.158 484 P CA 0.515 63.591 63.100 -0.040 0.000 0.769 484 P CB 0.279 31.953 31.700 -0.044 0.000 0.807 485 L N -1.153 120.038 121.223 -0.054 0.000 2.291 485 L HA -0.050 4.291 4.340 0.001 0.000 0.214 485 L C 2.580 179.396 176.870 -0.089 0.000 1.120 485 L CA 0.552 55.359 54.840 -0.054 0.000 0.799 485 L CB -0.663 41.379 42.059 -0.028 0.000 0.925 485 L HN -0.133 nan 8.230 nan 0.000 0.446 486 I N 0.757 121.253 120.570 -0.124 0.000 2.118 486 I HA -0.236 3.935 4.170 0.001 0.000 0.241 486 I C -0.429 175.561 176.117 -0.212 0.000 1.070 486 I CA 1.581 62.740 61.300 -0.234 0.000 1.327 486 I CB -1.311 36.540 38.000 -0.248 0.000 1.034 486 I HN 0.252 nan 8.210 nan 0.000 0.405 487 P HA -0.045 nan 4.420 nan 0.000 0.242 487 P C 1.150 178.398 177.300 -0.087 0.000 1.197 487 P CA 1.229 64.260 63.100 -0.116 0.000 0.765 487 P CB -0.016 31.635 31.700 -0.082 0.000 0.936 488 M N -1.948 117.607 119.600 -0.074 0.000 2.333 488 M HA 0.107 4.587 4.480 0.001 0.000 0.257 488 M C 0.411 176.704 176.300 -0.013 0.000 1.078 488 M CA -0.140 55.140 55.300 -0.033 0.000 1.005 488 M CB 0.356 32.951 32.600 -0.009 0.000 1.444 488 M HN -0.106 nan 8.290 nan 0.000 0.496 489 C N 2.305 121.572 119.300 -0.055 0.000 2.499 489 C HA 0.284 4.745 4.460 0.001 0.000 0.386 489 C C -1.197 173.782 174.990 -0.018 0.000 1.293 489 C CA -1.588 57.417 59.018 -0.021 0.000 1.884 489 C CB 0.421 28.081 27.740 -0.134 0.000 2.509 489 C HN 0.274 nan 8.230 nan 0.000 0.566 490 P HA -0.042 nan 4.420 nan 0.000 0.225 490 P C 1.302 178.603 177.300 0.002 0.000 1.148 490 P CA 1.349 64.499 63.100 0.083 0.000 0.779 490 P CB 0.025 31.834 31.700 0.182 0.000 0.780 491 I N -1.494 118.991 120.570 -0.142 0.000 2.333 491 I HA -0.141 4.029 4.170 0.001 0.000 0.246 491 I C 2.076 178.069 176.117 -0.207 0.000 1.106 491 I CA 1.020 62.124 61.300 -0.326 0.000 1.411 491 I CB -0.416 37.246 38.000 -0.562 0.000 1.082 491 I HN -0.203 nan 8.210 nan 0.000 0.420 492 V N 0.816 120.588 119.914 -0.237 0.000 2.515 492 V HA -0.216 3.904 4.120 0.001 0.000 0.250 492 V C 2.066 178.055 176.094 -0.174 0.000 1.058 492 V CA 1.610 63.747 62.300 -0.273 0.000 1.064 492 V CB -0.614 30.927 31.823 -0.470 0.000 0.675 492 V HN 0.366 nan 8.190 nan 0.000 0.461 493 K N 0.766 121.092 120.400 -0.123 0.000 2.487 493 K HA -0.016 4.305 4.320 0.001 0.000 0.192 493 K C 2.088 178.665 176.600 -0.037 0.000 1.027 493 K CA 0.954 57.194 56.287 -0.078 0.000 1.054 493 K CB -0.125 32.342 32.500 -0.055 0.000 0.824 493 K HN 0.620 nan 8.250 nan 0.000 0.510 494 S N 0.657 116.346 115.700 -0.018 0.000 2.493 494 S HA -0.079 4.391 4.470 0.001 0.000 0.243 494 S C 0.786 175.379 174.600 -0.012 0.000 0.991 494 S CA 0.483 58.700 58.200 0.028 0.000 0.957 494 S CB -0.465 62.784 63.200 0.081 0.000 0.756 494 S HN 0.147 nan 8.310 nan 0.000 0.521 495 I N 1.221 121.749 120.570 -0.069 0.000 2.331 495 I HA 0.421 4.591 4.170 0.001 0.000 0.292 495 I C 1.179 177.222 176.117 -0.124 0.000 0.998 495 I CA -0.386 60.838 61.300 -0.126 0.000 1.267 495 I CB 1.610 39.487 38.000 -0.205 0.000 1.386 495 I HN 0.166 nan 8.210 nan 0.000 0.476 496 A N 5.017 127.771 122.820 -0.110 0.000 1.935 496 A HA -0.035 4.286 4.320 0.001 0.000 0.214 496 A C 1.052 178.573 177.584 -0.105 0.000 1.178 496 A CA 0.565 52.553 52.037 -0.080 0.000 0.640 496 A CB -0.327 18.653 19.000 -0.033 0.000 0.825 496 A HN 0.804 nan 8.150 nan 0.000 0.447 497 N N 0.789 119.388 118.700 -0.169 0.000 2.408 497 N HA 0.192 4.932 4.740 0.001 0.000 0.257 497 N C -1.592 173.789 175.510 -0.216 0.000 1.064 497 N CA -1.636 51.315 53.050 -0.165 0.000 0.952 497 N CB 1.392 39.773 38.487 -0.177 0.000 1.093 497 N HN 0.052 nan 8.380 nan 0.000 0.490 498 P HA -0.173 nan 4.420 nan 0.000 0.219 498 P C 0.370 177.598 177.300 -0.120 0.000 1.146 498 P CA 1.312 64.343 63.100 -0.116 0.000 0.808 498 P CB 0.356 32.017 31.700 -0.065 0.000 0.779 499 E N 0.027 120.173 120.200 -0.091 0.000 2.204 499 E HA -0.066 4.285 4.350 0.001 0.000 0.194 499 E C 2.266 178.768 176.600 -0.163 0.000 0.989 499 E CA 1.197 57.583 56.400 -0.024 0.000 0.824 499 E CB -0.571 29.226 29.700 0.163 0.000 0.756 499 E HN 0.229 nan 8.360 nan 0.000 0.477 500 A N 0.171 122.605 122.820 -0.645 0.000 1.968 500 A HA -0.089 4.231 4.320 0.001 0.000 0.217 500 A C 2.341 179.682 177.584 -0.405 0.000 1.169 500 A CA 0.766 52.213 52.037 -0.983 0.000 0.638 500 A CB -0.347 17.621 19.000 -1.720 0.000 0.812 500 A HN 0.137 nan 8.150 nan 0.000 0.446 501 V N 0.335 120.070 119.914 -0.298 0.000 2.343 501 V HA -0.278 3.842 4.120 0.001 0.000 0.247 501 V C 2.661 178.701 176.094 -0.089 0.000 1.051 501 V CA 2.019 64.212 62.300 -0.179 0.000 1.036 501 V CB -0.744 30.973 31.823 -0.176 0.000 0.654 501 V HN 0.564 nan 8.190 nan 0.000 0.451 502 Q N -0.377 119.384 119.800 -0.065 0.000 2.170 502 Q HA -0.247 4.093 4.340 0.001 0.000 0.203 502 Q C 2.226 178.254 176.000 0.048 0.000 0.976 502 Q CA 1.408 57.212 55.803 0.002 0.000 0.858 502 Q CB -0.342 28.404 28.738 0.014 0.000 0.907 502 Q HN 0.682 nan 8.270 nan 0.000 0.433 503 Q N 0.018 119.846 119.800 0.047 0.000 2.364 503 Q HA -0.044 4.296 4.340 0.001 0.000 0.209 503 Q C 1.558 177.640 176.000 0.137 0.000 0.977 503 Q CA 0.563 56.415 55.803 0.081 0.000 0.885 503 Q CB 0.122 28.927 28.738 0.112 0.000 0.941 503 Q HN 0.360 nan 8.270 nan 0.000 0.464 504 L N 0.354 121.673 121.223 0.161 0.000 2.611 504 L HA 0.209 4.550 4.340 0.001 0.000 0.229 504 L C 0.279 177.271 176.870 0.203 0.000 1.137 504 L CA -0.132 54.874 54.840 0.276 0.000 0.901 504 L CB 0.342 42.554 42.059 0.255 0.000 1.098 504 L HN 0.091 nan 8.230 nan 0.000 0.456 505 I N 0.924 121.591 120.570 0.162 0.000 2.312 505 I HA 0.299 4.469 4.170 0.001 0.000 0.290 505 I C 0.537 176.719 176.117 0.108 0.000 1.008 505 I CA -0.385 60.966 61.300 0.084 0.000 1.226 505 I CB 1.496 39.540 38.000 0.073 0.000 1.371 505 I HN -0.035 nan 8.210 nan 0.000 0.468 506 A N 8.065 130.870 122.820 -0.025 0.000 2.401 506 A HA 0.406 4.726 4.320 0.001 0.000 0.259 506 A C -0.039 177.704 177.584 0.265 0.000 1.103 506 A CA -0.494 51.598 52.037 0.093 0.000 0.789 506 A CB 0.329 19.227 19.000 -0.171 0.000 1.035 506 A HN 0.650 nan 8.150 nan 0.000 0.491 507 K N 2.322 122.889 120.400 0.278 0.000 2.159 507 K HA 0.329 4.650 4.320 0.001 0.000 0.266 507 K C -0.618 176.053 176.600 0.118 0.000 0.975 507 K CA -0.882 55.545 56.287 0.235 0.000 0.865 507 K CB 1.759 34.333 32.500 0.123 0.000 1.087 507 K HN 0.581 nan 8.250 nan 0.000 0.446 508 L N 2.474 123.657 121.223 -0.067 0.000 2.640 508 L HA -0.114 4.227 4.340 0.001 0.000 0.280 508 L C -0.163 176.557 176.870 -0.250 0.000 1.229 508 L CA 1.175 55.713 54.840 -0.505 0.000 0.919 508 L CB -0.114 41.787 42.059 -0.264 0.000 1.168 508 L HN 0.569 nan 8.230 nan 0.000 0.496 509 D N 5.159 125.387 120.400 -0.287 0.000 2.404 509 D HA 0.158 4.798 4.640 0.001 0.000 0.267 509 D C 0.790 177.022 176.300 -0.113 0.000 1.194 509 D CA -0.373 53.550 54.000 -0.128 0.000 0.910 509 D CB 0.703 41.462 40.800 -0.067 0.000 1.090 509 D HN 0.486 nan 8.370 nan 0.000 0.511 510 M N 1.033 120.576 119.600 -0.094 0.000 2.446 510 M HA -0.068 4.413 4.480 0.001 0.000 0.263 510 M C 1.128 177.401 176.300 -0.046 0.000 1.066 510 M CA 0.730 55.990 55.300 -0.068 0.000 1.087 510 M CB -0.557 32.011 32.600 -0.052 0.000 1.406 510 M HN 0.351 nan 8.290 nan 0.000 0.459 511 N N 0.145 118.820 118.700 -0.041 0.000 2.409 511 N HA -0.090 4.650 4.740 0.001 0.000 0.179 511 N C 0.981 176.472 175.510 -0.030 0.000 1.032 511 N CA 0.722 53.753 53.050 -0.031 0.000 0.898 511 N CB -0.170 38.302 38.487 -0.026 0.000 0.971 511 N HN 0.352 nan 8.380 nan 0.000 0.441 512 N N 0.542 119.223 118.700 -0.031 0.000 2.205 512 N HA 0.165 4.906 4.740 0.001 0.000 0.201 512 N C -0.297 175.205 175.510 -0.014 0.000 1.128 512 N CA -0.211 52.825 53.050 -0.024 0.000 0.867 512 N CB 0.394 38.869 38.487 -0.019 0.000 0.996 512 N HN 0.118 nan 8.380 nan 0.000 0.503 513 A N 0.311 123.119 122.820 -0.021 0.000 2.466 513 A HA 0.229 4.550 4.320 0.001 0.000 0.238 513 A C 0.028 177.610 177.584 -0.002 0.000 1.074 513 A CA 0.001 52.031 52.037 -0.012 0.000 0.774 513 A CB 0.096 19.080 19.000 -0.025 0.000 1.015 513 A HN 0.244 nan 8.150 nan 0.000 0.498 514 N N 1.692 120.397 118.700 0.008 0.000 2.457 514 N HA 0.397 5.138 4.740 0.001 0.000 0.250 514 N C -2.843 172.670 175.510 0.006 0.000 0.982 514 N CA -1.457 51.598 53.050 0.009 0.000 0.941 514 N CB 1.027 39.524 38.487 0.018 0.000 1.120 514 N HN 0.284 nan 8.380 nan 0.000 0.505 515 P HA 0.003 nan 4.420 nan 0.000 0.263 515 P C 0.323 177.625 177.300 0.003 0.000 1.175 515 P CA 0.246 63.346 63.100 -0.000 0.000 0.761 515 P CB 0.397 32.096 31.700 -0.002 0.000 0.794 516 M N -0.183 119.419 119.600 0.002 0.000 2.943 516 M HA -0.220 4.260 4.480 0.001 0.000 0.198 516 M C 0.285 176.589 176.300 0.007 0.000 0.606 516 M CA 1.347 56.649 55.300 0.004 0.000 0.744 516 M CB -2.212 30.390 32.600 0.003 0.000 2.671 516 M HN 0.504 nan 8.290 nan 0.000 0.342 517 D N -0.419 119.987 120.400 0.009 0.000 3.018 517 D HA 0.262 4.902 4.640 0.001 0.000 0.198 517 D C 0.082 176.393 176.300 0.020 0.000 1.474 517 D CA 1.543 55.551 54.000 0.014 0.000 1.429 517 D CB 0.682 41.492 40.800 0.017 0.000 1.289 517 D HN 0.567 nan 8.370 nan 0.000 0.310 518 C N 0.885 120.199 119.300 0.025 0.000 3.086 518 C HA 0.816 5.276 4.460 0.001 0.000 0.311 518 C C -0.013 174.996 174.990 0.033 0.000 1.260 518 C CA -1.258 57.782 59.018 0.036 0.000 1.426 518 C CB 0.371 28.143 27.740 0.054 0.000 1.826 518 C HN 0.356 nan 8.230 nan 0.000 0.474 519 L N 1.859 123.108 121.223 0.043 0.000 2.469 519 L HA 0.785 5.126 4.340 0.001 0.000 0.253 519 L C 0.675 177.571 176.870 0.043 0.000 1.143 519 L CA -0.053 54.797 54.840 0.017 0.000 0.804 519 L CB 1.199 43.267 42.059 0.015 0.000 1.214 519 L HN 1.083 nan 8.230 nan 0.000 0.476 520 A N 0.235 123.031 122.820 -0.041 0.000 2.515 520 A HA 0.736 5.056 4.320 0.001 0.000 0.298 520 A C -1.859 175.640 177.584 -0.142 0.000 1.059 520 A CA -0.353 51.696 52.037 0.019 0.000 0.698 520 A CB 1.227 20.242 19.000 0.024 0.000 1.289 520 A HN 0.486 nan 8.150 nan 0.000 0.404 521 Y N -0.241 120.144 120.300 0.143 0.000 2.570 521 Y HA 0.760 5.310 4.550 0.000 0.000 0.345 521 Y C 0.270 176.248 175.900 0.129 0.000 1.014 521 Y CA -0.479 57.710 58.100 0.148 0.000 1.063 521 Y CB 2.273 40.855 38.460 0.203 0.000 1.272 521 Y HN 0.786 nan 8.280 nan 0.000 0.477 522 R N 1.992 122.648 120.500 0.260 0.000 2.476 522 R HA 0.565 4.906 4.340 0.001 0.000 0.305 522 R C -2.428 174.044 176.300 0.287 0.000 0.965 522 R CA -0.450 55.770 56.100 0.201 0.000 0.867 522 R CB 0.699 31.069 30.300 0.117 0.000 1.176 522 R HN 0.542 nan 8.270 nan 0.000 0.447 523 F N 3.951 123.935 119.950 0.057 0.000 2.553 523 F HA 0.453 4.981 4.527 0.000 0.000 0.335 523 F C -1.326 174.508 175.800 0.058 0.000 1.148 523 F CA -0.922 57.081 58.000 0.005 0.000 0.963 523 F CB 1.477 40.418 39.000 -0.097 0.000 1.217 523 F HN 0.549 nan 8.300 nan 0.000 0.441 524 D N 6.391 126.623 120.400 -0.280 0.000 2.177 524 D HA 0.488 5.129 4.640 0.001 0.000 0.247 524 D C -0.341 175.653 176.300 -0.510 0.000 1.063 524 D CA 0.179 54.025 54.000 -0.255 0.000 0.867 524 D CB 2.174 42.893 40.800 -0.134 0.000 1.168 524 D HN 0.444 nan 8.370 nan 0.000 0.445 525 I N 1.156 121.517 120.570 -0.347 0.000 2.530 525 I HA 0.303 4.473 4.170 0.001 0.000 0.297 525 I C -0.487 175.535 176.117 -0.158 0.000 1.011 525 I CA -0.992 60.092 61.300 -0.359 0.000 1.107 525 I CB 2.160 39.993 38.000 -0.279 0.000 1.285 525 I HN -0.069 nan 8.210 nan 0.000 0.436 526 V N 6.686 126.538 119.914 -0.105 0.000 2.357 526 V HA 0.420 4.541 4.120 0.001 0.000 0.284 526 V C 0.074 176.172 176.094 0.005 0.000 1.018 526 V CA -0.532 61.741 62.300 -0.045 0.000 0.841 526 V CB 1.345 33.138 31.823 -0.050 0.000 0.991 526 V HN 0.466 nan 8.190 nan 0.000 0.437 527 L N 4.123 125.365 121.223 0.032 0.000 2.387 527 L HA 0.585 4.925 4.340 0.001 0.000 0.266 527 L C 0.761 177.689 176.870 0.097 0.000 1.059 527 L CA -0.925 53.958 54.840 0.073 0.000 0.801 527 L CB 0.935 43.043 42.059 0.081 0.000 1.223 527 L HN 0.535 nan 8.230 nan 0.000 0.456 528 R N 0.532 121.112 120.500 0.133 0.000 2.583 528 R HA 0.071 4.411 4.340 0.001 0.000 0.274 528 R C 0.317 176.766 176.300 0.249 0.000 0.998 528 R CA 0.025 56.228 56.100 0.172 0.000 1.081 528 R CB 0.016 30.455 30.300 0.231 0.000 0.940 528 R HN 0.810 nan 8.270 nan 0.000 0.413 529 G N 1.830 110.710 108.800 0.133 0.000 2.432 529 G HA2 -0.025 3.935 3.960 0.001 0.000 0.239 529 G HA3 -0.025 3.935 3.960 0.001 0.000 0.239 529 G C -0.592 174.463 174.900 0.258 0.000 1.291 529 G CA -0.324 44.886 45.100 0.184 0.000 0.863 529 G HN 0.561 nan 8.290 nan 0.000 0.560 530 Q N 0.554 120.466 119.800 0.186 0.000 2.282 530 Q HA 0.584 4.924 4.340 0.001 0.000 0.260 530 Q C 0.165 176.019 176.000 -0.243 0.000 0.964 530 Q CA -0.902 54.741 55.803 -0.267 0.000 0.880 530 Q CB 1.114 29.743 28.738 -0.182 0.000 1.286 530 Q HN 0.779 nan 8.270 nan 0.000 0.445 531 R N -0.093 120.184 120.500 -0.372 0.000 2.799 531 R HA 0.723 5.063 4.340 0.001 0.000 0.270 531 R C -1.144 174.956 176.300 -0.334 0.000 1.010 531 R CA -0.846 55.044 56.100 -0.351 0.000 0.916 531 R CB 0.602 30.725 30.300 -0.295 0.000 1.228 531 R HN 0.414 nan 8.270 nan 0.000 0.469 532 K N 0.483 120.711 120.400 -0.288 0.000 2.219 532 K HA 0.247 4.567 4.320 0.001 0.000 0.258 532 K C 0.349 176.763 176.600 -0.310 0.000 1.008 532 K CA 0.181 56.323 56.287 -0.242 0.000 0.928 532 K CB -0.101 32.289 32.500 -0.183 0.000 0.983 532 K HN 0.769 nan 8.250 nan 0.000 0.484 533 T N -0.581 113.827 114.554 -0.244 0.000 2.828 533 T HA 0.535 4.886 4.350 0.001 0.000 0.290 533 T C 0.047 174.592 174.700 -0.260 0.000 1.019 533 T CA 0.119 62.064 62.100 -0.259 0.000 1.031 533 T CB 0.292 69.079 68.868 -0.135 0.000 1.001 533 T HN 1.115 nan 8.240 nan 0.000 0.531 534 H N -1.569 117.450 119.070 -0.086 0.000 3.046 534 H HA 0.418 4.974 4.556 0.001 0.000 0.361 534 H C -0.217 175.054 175.328 -0.095 0.000 1.235 534 H CA -2.649 53.271 56.048 -0.213 0.000 1.146 534 H CB -0.347 29.296 29.762 -0.199 0.000 1.859 534 H HN 0.600 nan 8.280 nan 0.000 0.548 535 F N -1.285 118.759 119.950 0.156 0.000 3.081 535 F HA -0.275 4.253 4.527 0.001 0.000 0.270 535 F C 0.326 176.170 175.800 0.073 0.000 0.934 535 F CA 1.320 59.367 58.000 0.077 0.000 0.907 535 F CB -1.486 37.527 39.000 0.022 0.000 0.920 535 F HN 0.621 nan 8.300 nan 0.000 0.667 536 E N 0.590 120.880 120.200 0.151 0.000 2.343 536 E HA 0.140 4.490 4.350 0.001 0.000 0.269 536 E C 0.935 177.580 176.600 0.076 0.000 1.047 536 E CA -0.125 56.340 56.400 0.108 0.000 0.874 536 E CB 0.369 30.105 29.700 0.060 0.000 1.033 536 E HN 0.261 nan 8.360 nan 0.000 0.409 537 N N -0.234 118.506 118.700 0.065 0.000 2.857 537 N HA -0.247 4.493 4.740 0.001 0.000 0.242 537 N C -0.553 174.988 175.510 0.052 0.000 0.983 537 N CA 1.261 54.340 53.050 0.048 0.000 0.934 537 N CB -1.439 37.067 38.487 0.032 0.000 1.115 537 N HN 0.589 nan 8.380 nan 0.000 0.593 538 C N 0.000 119.346 119.300 0.077 0.000 2.653 538 C HA 0.000 4.460 4.460 0.001 0.000 0.325 538 C CA 0.000 59.076 59.018 0.097 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