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_J 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 0.000 177.295 177.300 -0.008 0.000 1.155 301 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 301 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 302 A N 0.288 123.102 122.820 -0.010 0.000 2.328 302 A HA 0.654 4.975 4.320 0.002 0.000 0.284 302 A C 0.383 177.969 177.584 0.003 0.000 1.160 302 A CA 0.411 52.445 52.037 -0.005 0.000 0.818 302 A CB 0.293 19.288 19.000 -0.008 0.000 1.087 302 A HN 0.918 nan 8.150 nan 0.000 0.504 303 Q N 0.957 120.761 119.800 0.007 0.000 2.215 303 Q HA 0.516 4.857 4.340 0.002 0.000 0.256 303 Q C -0.538 175.472 176.000 0.016 0.000 0.972 303 Q CA -0.225 55.582 55.803 0.007 0.000 0.889 303 Q CB 0.796 29.533 28.738 -0.001 0.000 1.281 303 Q HN 0.849 nan 8.270 nan 0.000 0.456 304 D N -0.066 120.342 120.400 0.014 0.000 2.563 304 D HA 0.146 4.787 4.640 0.002 0.000 0.222 304 D C 0.154 176.455 176.300 0.002 0.000 1.145 304 D CA -0.002 54.011 54.000 0.021 0.000 1.001 304 D CB -0.079 40.734 40.800 0.021 0.000 1.049 304 D HN 0.620 nan 8.370 nan 0.000 0.515 305 N N 0.181 118.878 118.700 -0.005 0.000 2.294 305 N HA 0.066 4.807 4.740 0.002 0.000 0.186 305 N C -0.102 175.362 175.510 -0.076 0.000 1.107 305 N CA -0.357 52.670 53.050 -0.038 0.000 0.884 305 N CB 0.525 38.989 38.487 -0.039 0.000 1.030 305 N HN -0.024 nan 8.380 nan 0.000 0.482 306 S N 0.311 115.972 115.700 -0.064 0.000 2.565 306 S HA 0.546 5.016 4.470 0.002 0.000 0.290 306 S C -0.416 174.099 174.600 -0.140 0.000 1.150 306 S CA -0.779 57.327 58.200 -0.156 0.000 1.058 306 S CB 1.387 64.498 63.200 -0.148 0.000 1.032 306 S HN 0.098 nan 8.310 nan 0.000 0.510 307 R N 0.967 121.290 120.500 -0.296 0.000 2.744 307 R HA 0.514 4.855 4.340 0.002 0.000 0.279 307 R C -1.673 174.395 176.300 -0.388 0.000 0.977 307 R CA -0.516 55.499 56.100 -0.143 0.000 0.906 307 R CB 1.202 31.438 30.300 -0.107 0.000 1.197 307 R HN 0.519 nan 8.270 nan 0.000 0.463 308 F N 0.363 120.336 119.950 0.038 0.000 2.469 308 F HA 0.336 4.864 4.527 0.001 0.000 0.332 308 F C 0.727 176.560 175.800 0.054 0.000 1.103 308 F CA -0.945 57.090 58.000 0.058 0.000 0.979 308 F CB 1.485 40.512 39.000 0.046 0.000 1.137 308 F HN 0.021 nan 8.300 nan 0.000 0.463 309 V N 4.694 124.715 119.914 0.178 0.000 2.814 309 V HA -0.097 4.023 4.120 0.002 0.000 0.307 309 V C 0.636 176.793 176.094 0.105 0.000 1.089 309 V CA -0.107 62.250 62.300 0.095 0.000 1.212 309 V CB -0.059 31.751 31.823 -0.021 0.000 0.912 309 V HN 0.364 nan 8.190 nan 0.000 0.497 310 I N 4.815 125.430 120.570 0.075 0.000 2.588 310 I HA 0.173 4.344 4.170 0.002 0.000 0.283 310 I C 1.025 177.185 176.117 0.073 0.000 1.119 310 I CA 0.132 61.478 61.300 0.077 0.000 1.419 310 I CB 0.141 38.179 38.000 0.063 0.000 1.394 310 I HN 0.650 nan 8.210 nan 0.000 0.562 311 R N 3.139 123.698 120.500 0.098 0.000 2.623 311 R HA -0.025 4.316 4.340 0.002 0.000 0.271 311 R C -0.093 176.294 176.300 0.146 0.000 1.043 311 R CA -0.135 56.051 56.100 0.144 0.000 1.083 311 R CB 0.299 30.692 30.300 0.156 0.000 0.974 311 R HN 0.476 nan 8.270 nan 0.000 0.436 312 D N 2.578 123.079 120.400 0.167 0.000 2.441 312 D HA 0.058 4.699 4.640 0.002 0.000 0.221 312 D C 0.361 176.829 176.300 0.280 0.000 1.156 312 D CA -0.144 53.950 54.000 0.156 0.000 0.896 312 D CB 0.573 41.407 40.800 0.056 0.000 1.028 312 D HN 0.358 nan 8.370 nan 0.000 0.509 313 R N 2.433 123.068 120.500 0.225 0.000 2.323 313 R HA 0.096 4.437 4.340 0.002 0.000 0.198 313 R C 0.894 177.310 176.300 0.193 0.000 0.988 313 R CA 0.180 56.417 56.100 0.229 0.000 1.041 313 R CB 0.231 30.619 30.300 0.146 0.000 0.926 313 R HN 0.316 nan 8.270 nan 0.000 0.476 314 N N -0.389 118.424 118.700 0.189 0.000 2.299 314 N HA -0.080 4.661 4.740 0.002 0.000 0.187 314 N C 0.743 176.373 175.510 0.200 0.000 1.099 314 N CA 0.301 53.445 53.050 0.157 0.000 0.867 314 N CB 0.255 38.820 38.487 0.129 0.000 0.974 314 N HN 0.422 nan 8.380 nan 0.000 0.477 315 W N 1.886 123.187 121.300 0.001 0.000 2.480 315 W HA 0.008 4.667 4.660 -0.001 0.000 0.299 315 W C 0.510 176.982 176.519 -0.079 0.000 1.187 315 W CA 0.683 57.986 57.345 -0.070 0.000 1.347 315 W CB -0.139 29.228 29.460 -0.156 0.000 1.121 315 W HN -0.006 nan 8.180 nan 0.000 0.533 316 H N 1.432 120.577 119.070 0.124 0.000 2.745 316 H HA 0.089 4.647 4.556 0.002 0.000 0.373 316 H C -1.736 173.583 175.328 -0.014 0.000 1.226 316 H CA -0.704 55.361 56.048 0.027 0.000 1.435 316 H CB -0.166 29.658 29.762 0.104 0.000 1.461 316 H HN -0.104 nan 8.280 nan 0.000 0.616 317 P HA 0.030 nan 4.420 nan 0.000 0.272 317 P C 0.105 177.459 177.300 0.090 0.000 1.230 317 P CA -0.369 62.770 63.100 0.065 0.000 0.788 317 P CB 1.135 32.874 31.700 0.065 0.000 0.949 318 K N 0.762 121.204 120.400 0.070 0.000 2.155 318 K HA 0.331 4.652 4.320 0.002 0.000 0.237 318 K C 1.517 178.158 176.600 0.068 0.000 1.040 318 K CA -0.426 55.901 56.287 0.067 0.000 0.912 318 K CB -0.081 32.451 32.500 0.054 0.000 1.137 318 K HN 0.420 nan 8.250 nan 0.000 0.498 319 A N 0.500 123.352 122.820 0.053 0.000 1.855 319 A HA -0.087 4.234 4.320 0.002 0.000 0.215 319 A C 0.816 178.425 177.584 0.040 0.000 1.191 319 A CA 0.992 53.056 52.037 0.045 0.000 0.613 319 A CB -0.210 18.808 19.000 0.030 0.000 0.829 319 A HN 0.349 nan 8.150 nan 0.000 0.442 320 L N 2.433 123.676 121.223 0.033 0.000 2.328 320 L HA 0.368 4.709 4.340 0.002 0.000 0.280 320 L C -0.050 176.845 176.870 0.041 0.000 1.111 320 L CA 0.574 55.428 54.840 0.023 0.000 0.909 320 L CB -0.022 42.046 42.059 0.016 0.000 1.277 320 L HN 0.281 nan 8.230 nan 0.000 0.433 321 T N 2.499 117.091 114.554 0.063 0.000 3.150 321 T HA 0.413 4.764 4.350 0.002 0.000 0.383 321 T C -1.950 172.805 174.700 0.091 0.000 1.313 321 T CA -1.634 60.520 62.100 0.090 0.000 1.235 321 T CB 0.954 69.907 68.868 0.143 0.000 1.088 321 T HN 0.326 nan 8.240 nan 0.000 0.556 322 P HA -0.087 nan 4.420 nan 0.000 0.218 322 P C 0.953 178.280 177.300 0.045 0.000 1.146 322 P CA 0.972 64.090 63.100 0.029 0.000 0.813 322 P CB 0.130 31.838 31.700 0.013 0.000 0.778 323 D N -2.240 118.201 120.400 0.069 0.000 2.218 323 D HA -0.152 4.489 4.640 0.002 0.000 0.204 323 D C 0.504 176.895 176.300 0.153 0.000 0.976 323 D CA 0.921 54.965 54.000 0.073 0.000 0.853 323 D CB -0.710 40.126 40.800 0.060 0.000 0.939 323 D HN 0.219 nan 8.370 nan 0.000 0.481 324 Y N 2.228 122.554 120.300 0.044 0.000 2.691 324 Y HA 0.184 4.735 4.550 0.002 0.000 0.338 324 Y C 1.033 176.976 175.900 0.071 0.000 1.148 324 Y CA -1.073 57.090 58.100 0.106 0.000 1.430 324 Y CB -0.504 38.039 38.460 0.139 0.000 1.303 324 Y HN -0.237 nan 8.280 nan 0.000 0.499 325 K N 1.298 121.725 120.400 0.044 0.000 2.090 325 K HA -0.264 4.057 4.320 0.002 0.000 0.218 325 K C 1.619 178.107 176.600 -0.187 0.000 1.055 325 K CA 2.768 59.010 56.287 -0.075 0.000 0.941 325 K CB -0.241 32.225 32.500 -0.056 0.000 0.722 325 K HN 0.573 nan 8.250 nan 0.000 0.458 326 T N 0.572 114.949 114.554 -0.295 0.000 2.897 326 T HA -0.156 4.195 4.350 0.002 0.000 0.271 326 T C 1.957 176.435 174.700 -0.370 0.000 1.084 326 T CA 1.536 63.454 62.100 -0.302 0.000 1.123 326 T CB -0.346 68.365 68.868 -0.261 0.000 0.865 326 T HN 0.430 nan 8.240 nan 0.000 0.496 327 S N 0.848 116.222 115.700 -0.542 0.000 2.474 327 S HA 0.024 4.495 4.470 0.002 0.000 0.235 327 S C 1.917 176.434 174.600 -0.139 0.000 0.997 327 S CA 0.307 58.320 58.200 -0.312 0.000 0.949 327 S CB -0.710 62.346 63.200 -0.241 0.000 0.766 327 S HN 0.518 nan 8.310 nan 0.000 0.517 328 I N 1.694 122.194 120.570 -0.116 0.000 2.233 328 I HA -0.008 4.163 4.170 0.002 0.000 0.243 328 I C 2.885 178.970 176.117 -0.053 0.000 1.093 328 I CA 1.288 62.550 61.300 -0.063 0.000 1.380 328 I CB -0.409 37.560 38.000 -0.052 0.000 1.067 328 I HN 0.443 nan 8.210 nan 0.000 0.413 329 A N 0.364 123.148 122.820 -0.060 0.000 2.178 329 A HA 0.068 4.389 4.320 0.002 0.000 0.211 329 A C 1.544 179.104 177.584 -0.041 0.000 1.157 329 A CA 0.303 52.315 52.037 -0.043 0.000 0.780 329 A CB -0.220 18.757 19.000 -0.038 0.000 0.828 329 A HN 0.312 nan 8.150 nan 0.000 0.476 330 R N 1.049 121.515 120.500 -0.056 0.000 3.179 330 R HA 0.223 4.564 4.340 0.002 0.000 0.317 330 R C -0.754 175.528 176.300 -0.030 0.000 1.331 330 R CA 0.342 56.417 56.100 -0.043 0.000 1.184 330 R CB -0.082 30.188 30.300 -0.050 0.000 1.408 330 R HN 0.444 nan 8.270 nan 0.000 0.598 331 S N -0.339 115.347 115.700 -0.022 0.000 2.547 331 S HA 0.568 5.039 4.470 0.002 0.000 0.281 331 S C -2.710 171.887 174.600 -0.004 0.000 1.118 331 S CA -1.715 56.479 58.200 -0.009 0.000 0.947 331 S CB 2.295 65.491 63.200 -0.008 0.000 1.053 331 S HN -0.073 nan 8.310 nan 0.000 0.482 332 P HA 0.408 nan 4.420 nan 0.000 0.269 332 P C 0.309 177.612 177.300 0.005 0.000 1.215 332 P CA -0.634 62.468 63.100 0.003 0.000 0.780 332 P CB 0.512 32.216 31.700 0.007 0.000 0.898 333 R N -0.145 120.357 120.500 0.004 0.000 2.316 333 R HA 0.146 4.486 4.340 0.002 0.000 0.201 333 R C 0.413 176.717 176.300 0.007 0.000 0.888 333 R CA 0.335 56.438 56.100 0.005 0.000 1.041 333 R CB 0.212 30.514 30.300 0.002 0.000 1.115 333 R HN 0.562 nan 8.270 nan 0.000 0.559 334 Q N 0.525 120.330 119.800 0.007 0.000 2.260 334 Q HA 0.436 4.777 4.340 0.002 0.000 0.238 334 Q C -0.262 175.744 176.000 0.011 0.000 0.948 334 Q CA -0.281 55.527 55.803 0.008 0.000 0.895 334 Q CB 1.270 30.012 28.738 0.007 0.000 1.218 334 Q HN 0.051 nan 8.270 nan 0.000 0.470 335 A N 1.870 124.698 122.820 0.013 0.000 2.371 335 A HA 0.331 4.652 4.320 0.002 0.000 0.257 335 A C 0.072 177.665 177.584 0.015 0.000 1.089 335 A CA -0.490 51.556 52.037 0.016 0.000 0.794 335 A CB 0.155 19.165 19.000 0.017 0.000 1.029 335 A HN 0.685 nan 8.150 nan 0.000 0.488 336 L N 2.303 123.536 121.223 0.018 0.000 2.499 336 L HA 0.091 4.432 4.340 0.002 0.000 0.273 336 L C -0.173 176.708 176.870 0.018 0.000 1.195 336 L CA -0.188 54.662 54.840 0.017 0.000 0.882 336 L CB 0.327 42.398 42.059 0.020 0.000 1.133 336 L HN 0.428 nan 8.230 nan 0.000 0.483 337 V N 3.082 123.005 119.914 0.016 0.000 2.546 337 V HA 0.142 4.263 4.120 0.002 0.000 0.284 337 V C 0.574 176.679 176.094 0.019 0.000 1.050 337 V CA -0.287 62.023 62.300 0.016 0.000 0.981 337 V CB 1.502 33.333 31.823 0.014 0.000 0.990 337 V HN 0.763 nan 8.190 nan 0.000 0.474 338 S N 5.225 120.938 115.700 0.021 0.000 2.525 338 S HA 0.709 5.180 4.470 0.002 0.000 0.278 338 S C -0.262 174.353 174.600 0.024 0.000 1.234 338 S CA -0.438 57.777 58.200 0.025 0.000 1.058 338 S CB 0.502 63.718 63.200 0.027 0.000 0.983 338 S HN 0.660 nan 8.310 nan 0.000 0.495 339 I N 1.395 121.981 120.570 0.026 0.000 2.730 339 I HA 0.710 4.881 4.170 0.002 0.000 0.298 339 I C -2.526 173.610 176.117 0.031 0.000 1.089 339 I CA -2.446 58.870 61.300 0.026 0.000 1.041 339 I CB 1.739 39.752 38.000 0.022 0.000 1.235 339 I HN 0.373 nan 8.210 nan 0.000 0.423 340 P HA 0.266 nan 4.420 nan 0.000 0.274 340 P C -1.251 176.074 177.300 0.042 0.000 1.246 340 P CA -0.314 62.808 63.100 0.038 0.000 0.795 340 P CB 0.700 32.421 31.700 0.035 0.000 1.006 341 Q N 0.438 120.270 119.800 0.053 0.000 2.296 341 Q HA 0.360 4.701 4.340 0.002 0.000 0.262 341 Q C 0.407 176.439 176.000 0.053 0.000 0.981 341 Q CA -0.200 55.642 55.803 0.064 0.000 0.905 341 Q CB 0.728 29.527 28.738 0.101 0.000 1.186 341 Q HN 0.553 nan 8.270 nan 0.000 0.399 342 S N 1.401 117.128 115.700 0.045 0.000 2.798 342 S HA 0.419 4.890 4.470 0.002 0.000 0.312 342 S C 0.666 175.291 174.600 0.041 0.000 1.122 342 S CA -0.932 57.289 58.200 0.036 0.000 0.949 342 S CB 0.619 63.834 63.200 0.026 0.000 1.235 342 S HN 0.749 nan 8.310 nan 0.000 0.552 343 I N 0.875 121.464 120.570 0.032 0.000 3.001 343 I HA -0.091 4.080 4.170 0.002 0.000 0.268 343 I C 1.638 177.770 176.117 0.024 0.000 1.267 343 I CA 0.739 62.059 61.300 0.032 0.000 1.472 343 I CB -0.287 37.726 38.000 0.021 0.000 1.089 343 I HN 0.700 nan 8.210 nan 0.000 0.468 344 S N 0.688 116.399 115.700 0.018 0.000 2.406 344 S HA -0.126 4.345 4.470 0.002 0.000 0.228 344 S C 1.531 176.133 174.600 0.003 0.000 1.020 344 S CA 1.187 59.392 58.200 0.009 0.000 0.965 344 S CB -0.038 63.166 63.200 0.007 0.000 0.798 344 S HN 0.500 nan 8.310 nan 0.000 0.488 345 E N 0.261 120.468 120.200 0.010 0.000 2.415 345 E HA 0.041 4.391 4.350 0.002 0.000 0.197 345 E C 1.864 178.455 176.600 -0.016 0.000 1.007 345 E CA 0.721 57.117 56.400 -0.008 0.000 0.890 345 E CB 0.004 29.709 29.700 0.009 0.000 0.891 345 E HN 0.547 nan 8.360 nan 0.000 0.496 346 T N -1.751 112.835 114.554 0.053 0.000 3.122 346 T HA 0.100 4.451 4.350 0.002 0.000 0.250 346 T C 0.670 175.449 174.700 0.131 0.000 1.067 346 T CA 0.169 62.358 62.100 0.150 0.000 0.966 346 T CB -0.281 68.751 68.868 0.273 0.000 1.002 346 T HN 0.094 nan 8.240 nan 0.000 0.542 347 T N -2.215 112.361 114.554 0.037 0.000 2.916 347 T HA 0.818 5.169 4.350 0.002 0.000 0.292 347 T C -0.105 174.581 174.700 -0.023 0.000 1.064 347 T CA -0.492 61.621 62.100 0.023 0.000 1.011 347 T CB 1.947 70.822 68.868 0.012 0.000 1.152 347 T HN 0.501 nan 8.240 nan 0.000 0.510 348 G N 0.543 109.324 108.800 -0.031 0.000 2.559 348 G HA2 0.674 4.635 3.960 0.002 0.000 0.291 348 G HA3 0.674 4.635 3.960 0.002 0.000 0.291 348 G C -3.119 171.726 174.900 -0.092 0.000 1.424 348 G CA -1.145 43.927 45.100 -0.046 0.000 0.786 348 G HN 0.796 nan 8.290 nan 0.000 0.485 349 P HA 0.210 nan 4.420 nan 0.000 0.271 349 P C -0.916 176.061 177.300 -0.539 0.000 1.216 349 P CA -0.376 62.484 63.100 -0.400 0.000 0.771 349 P CB 1.026 32.385 31.700 -0.569 0.000 0.864 350 N N 1.957 120.328 118.700 -0.549 0.000 2.400 350 N HA 0.202 4.943 4.740 0.002 0.000 0.288 350 N C -0.774 174.361 175.510 -0.626 0.000 1.024 350 N CA -0.546 52.267 53.050 -0.394 0.000 0.894 350 N CB 0.435 38.778 38.487 -0.240 0.000 1.173 350 N HN 0.191 nan 8.380 nan 0.000 0.487 351 F N 1.258 121.210 119.950 0.004 0.000 2.684 351 F HA 0.254 4.782 4.527 0.001 0.000 0.298 351 F C 1.973 177.818 175.800 0.075 0.000 1.120 351 F CA -0.339 57.684 58.000 0.038 0.000 1.332 351 F CB 0.356 39.433 39.000 0.129 0.000 0.986 351 F HN 0.425 nan 8.300 nan 0.000 0.524 352 S N -0.645 115.091 115.700 0.060 0.000 2.387 352 S HA -0.233 4.238 4.470 0.002 0.000 0.230 352 S C 1.354 176.075 174.600 0.202 0.000 1.035 352 S CA 1.533 59.783 58.200 0.084 0.000 1.014 352 S CB -0.491 62.621 63.200 -0.147 0.000 0.836 352 S HN 0.598 nan 8.310 nan 0.000 0.466 353 H N -0.717 118.408 119.070 0.092 0.000 2.529 353 H HA 0.337 4.894 4.556 0.002 0.000 0.277 353 H C 0.087 175.412 175.328 -0.006 0.000 1.004 353 H CA -0.770 55.304 56.048 0.043 0.000 1.167 353 H CB 0.149 29.919 29.762 0.013 0.000 1.445 353 H HN 0.173 nan 8.280 nan 0.000 0.554 354 L N 1.251 122.512 121.223 0.063 0.000 2.452 354 L HA 0.267 4.607 4.340 0.002 0.000 0.267 354 L C 0.851 177.513 176.870 -0.346 0.000 1.188 354 L CA 0.034 54.767 54.840 -0.179 0.000 0.821 354 L CB 0.774 42.664 42.059 -0.281 0.000 1.102 354 L HN 0.122 nan 8.230 nan 0.000 0.470 355 G N 3.765 112.368 108.800 -0.328 0.000 3.005 355 G HA2 0.357 4.318 3.960 0.002 0.000 0.342 355 G HA3 0.357 4.318 3.960 0.002 0.000 0.342 355 G C -0.792 173.982 174.900 -0.209 0.000 1.101 355 G CA -0.388 44.599 45.100 -0.189 0.000 1.225 355 G HN 0.382 nan 8.290 nan 0.000 0.462 356 F N 1.854 121.837 119.950 0.056 0.000 2.504 356 F HA 0.366 4.894 4.527 0.002 0.000 0.369 356 F C 1.504 177.326 175.800 0.038 0.000 1.082 356 F CA -0.110 57.921 58.000 0.051 0.000 1.216 356 F CB 0.887 39.919 39.000 0.052 0.000 1.108 356 F HN 0.444 nan 8.300 nan 0.000 0.554 357 G N 1.374 110.294 108.800 0.201 0.000 2.699 357 G HA2 0.318 4.279 3.960 0.002 0.000 0.246 357 G HA3 0.318 4.279 3.960 0.002 0.000 0.246 357 G C 0.859 175.830 174.900 0.118 0.000 1.219 357 G CA -0.165 45.001 45.100 0.110 0.000 0.866 357 G HN 0.909 nan 8.290 nan 0.000 0.572 358 A N -0.246 122.548 122.820 -0.044 0.000 2.015 358 A HA -0.021 4.300 4.320 0.002 0.000 0.219 358 A C 1.486 179.093 177.584 0.037 0.000 1.163 358 A CA 1.167 53.153 52.037 -0.084 0.000 0.646 358 A CB -0.282 18.581 19.000 -0.227 0.000 0.806 358 A HN 0.607 nan 8.150 nan 0.000 0.448 359 H N -0.494 118.682 119.070 0.176 0.000 2.503 359 H HA 0.198 4.755 4.556 0.002 0.000 0.296 359 H C 0.092 175.510 175.328 0.150 0.000 1.097 359 H CA -0.371 55.745 56.048 0.113 0.000 1.055 359 H CB -0.035 29.761 29.762 0.056 0.000 1.580 359 H HN 0.372 nan 8.280 nan 0.000 0.546 360 D N -0.110 120.534 120.400 0.407 0.000 2.269 360 D HA -0.093 4.548 4.640 0.002 0.000 0.208 360 D C 1.612 178.162 176.300 0.418 0.000 0.963 360 D CA 1.003 55.227 54.000 0.374 0.000 0.864 360 D CB 0.127 41.158 40.800 0.384 0.000 0.936 360 D HN 0.758 nan 8.370 nan 0.000 0.505 361 H N -3.072 116.147 119.070 0.249 0.000 2.755 361 H HA 0.282 4.839 4.556 0.001 0.000 0.273 361 H C -0.270 175.264 175.328 0.343 0.000 1.055 361 H CA -0.488 55.759 56.048 0.332 0.000 1.191 361 H CB 0.403 30.160 29.762 -0.008 0.000 1.536 361 H HN -0.212 nan 8.280 nan 0.000 0.529 362 D N 1.295 121.539 120.400 -0.260 0.000 2.472 362 D HA 0.102 4.743 4.640 0.002 0.000 0.234 362 D C 0.292 176.595 176.300 0.005 0.000 1.088 362 D CA -0.545 53.351 54.000 -0.174 0.000 0.882 362 D CB 1.122 41.721 40.800 -0.336 0.000 1.037 362 D HN 0.218 nan 8.370 nan 0.000 0.520 363 L N 3.415 124.680 121.223 0.071 0.000 2.554 363 L HA 0.050 4.391 4.340 0.002 0.000 0.226 363 L C 1.968 178.910 176.870 0.120 0.000 1.137 363 L CA 0.304 55.175 54.840 0.051 0.000 0.863 363 L CB -0.223 41.838 42.059 0.003 0.000 0.985 363 L HN 0.412 nan 8.230 nan 0.000 0.451 364 L N -1.091 120.204 121.223 0.121 0.000 2.291 364 L HA -0.040 4.301 4.340 0.002 0.000 0.214 364 L C 1.771 178.679 176.870 0.064 0.000 1.120 364 L CA 1.692 56.600 54.840 0.115 0.000 0.799 364 L CB -0.256 41.836 42.059 0.055 0.000 0.925 364 L HN 0.234 nan 8.230 nan 0.000 0.446 365 L N -1.410 119.819 121.223 0.010 0.000 2.993 365 L HA 0.132 4.473 4.340 0.002 0.000 0.264 365 L C 1.217 178.111 176.870 0.040 0.000 1.154 365 L CA 0.060 54.881 54.840 -0.030 0.000 0.972 365 L CB -0.069 41.850 42.059 -0.232 0.000 1.373 365 L HN 0.260 nan 8.230 nan 0.000 0.564 366 N N -0.111 118.644 118.700 0.092 0.000 2.521 366 N HA -0.148 4.593 4.740 0.002 0.000 0.188 366 N C 1.096 176.706 175.510 0.167 0.000 1.146 366 N CA 0.674 53.809 53.050 0.142 0.000 0.893 366 N CB -0.117 38.460 38.487 0.150 0.000 0.975 366 N HN 0.294 nan 8.380 nan 0.000 0.451 367 F N 1.007 120.952 119.950 -0.009 0.000 2.557 367 F HA 0.318 4.846 4.527 0.002 0.000 0.278 367 F C 0.411 176.218 175.800 0.012 0.000 1.051 367 F CA -0.418 57.571 58.000 -0.017 0.000 1.357 367 F CB -0.149 38.823 39.000 -0.047 0.000 1.104 367 F HN 0.026 nan 8.300 nan 0.000 0.654 368 N N 2.509 121.291 118.700 0.137 0.000 2.356 368 N HA -0.280 4.461 4.740 0.002 0.000 0.346 368 N C -0.874 174.627 175.510 -0.016 0.000 1.227 368 N CA 0.987 54.079 53.050 0.070 0.000 0.765 368 N CB -0.281 38.239 38.487 0.054 0.000 1.007 368 N HN 0.515 nan 8.380 nan 0.000 0.536 369 N N 2.471 121.195 118.700 0.040 0.000 2.646 369 N HA 0.177 4.918 4.740 0.002 0.000 0.296 369 N C 0.473 176.006 175.510 0.038 0.000 1.886 369 N CA 0.440 53.501 53.050 0.018 0.000 0.855 369 N CB 0.377 38.887 38.487 0.039 0.000 1.336 369 N HN 0.818 nan 8.380 nan 0.000 0.496 370 G N -0.058 108.759 108.800 0.029 0.000 2.137 370 G HA2 -0.175 3.786 3.960 0.002 0.000 0.237 370 G HA3 -0.175 3.786 3.960 0.002 0.000 0.237 370 G C 0.278 175.200 174.900 0.037 0.000 1.002 370 G CA 0.104 45.220 45.100 0.027 0.000 0.702 370 G HN 0.713 nan 8.290 nan 0.000 0.515 371 G N -1.790 107.041 108.800 0.053 0.000 2.606 371 G HA2 0.664 4.625 3.960 0.002 0.000 0.300 371 G HA3 0.664 4.625 3.960 0.002 0.000 0.300 371 G C -1.793 173.146 174.900 0.066 0.000 1.360 371 G CA -0.801 44.331 45.100 0.054 0.000 0.783 371 G HN 0.748 nan 8.290 nan 0.000 0.484 372 L N 1.806 123.061 121.223 0.052 0.000 2.296 372 L HA 0.552 4.893 4.340 0.002 0.000 0.286 372 L C -1.944 174.956 176.870 0.051 0.000 1.023 372 L CA -1.881 52.989 54.840 0.049 0.000 0.812 372 L CB 1.271 43.346 42.059 0.025 0.000 1.223 372 L HN 0.232 nan 8.230 nan 0.000 0.421 373 P HA 0.215 nan 4.420 nan 0.000 0.269 373 P C -0.376 176.901 177.300 -0.038 0.000 1.215 373 P CA -0.133 62.989 63.100 0.036 0.000 0.780 373 P CB 0.551 32.287 31.700 0.060 0.000 0.898 374 I N 1.099 121.624 120.570 -0.075 0.000 2.428 374 I HA 0.553 4.724 4.170 0.002 0.000 0.289 374 I C 1.071 177.093 176.117 -0.158 0.000 1.019 374 I CA 0.746 61.991 61.300 -0.092 0.000 1.351 374 I CB 0.349 38.307 38.000 -0.070 0.000 1.412 374 I HN 0.572 nan 8.210 nan 0.000 0.513 375 G N 4.426 113.149 108.800 -0.128 0.000 2.351 375 G HA2 -0.022 3.939 3.960 0.002 0.000 0.353 375 G HA3 -0.022 3.939 3.960 0.002 0.000 0.353 375 G C -1.287 173.538 174.900 -0.125 0.000 1.358 375 G CA -1.043 43.962 45.100 -0.158 0.000 0.995 375 G HN 0.551 nan 8.290 nan 0.000 0.611 376 E N 0.635 120.756 120.200 -0.132 0.000 2.406 376 E HA 0.280 4.631 4.350 0.002 0.000 0.258 376 E C 0.504 177.062 176.600 -0.069 0.000 1.043 376 E CA 0.184 56.529 56.400 -0.092 0.000 0.929 376 E CB 0.437 30.073 29.700 -0.105 0.000 0.969 376 E HN 0.401 nan 8.360 nan 0.000 0.462 377 R N 3.550 124.032 120.500 -0.031 0.000 2.370 377 R HA 0.298 4.639 4.340 0.002 0.000 0.309 377 R C 0.207 176.529 176.300 0.037 0.000 1.059 377 R CA 0.072 56.173 56.100 0.000 0.000 0.981 377 R CB 0.017 30.323 30.300 0.009 0.000 0.972 377 R HN 0.528 nan 8.270 nan 0.000 0.437 378 I N -0.842 119.771 120.570 0.072 0.000 2.969 378 I HA 0.562 4.733 4.170 0.002 0.000 0.307 378 I C -0.736 175.487 176.117 0.178 0.000 1.149 378 I CA -1.243 60.142 61.300 0.142 0.000 1.008 378 I CB 2.047 40.178 38.000 0.218 0.000 1.232 378 I HN 0.411 nan 8.210 nan 0.000 0.435 379 I N 3.784 124.474 120.570 0.199 0.000 2.562 379 I HA 0.563 4.734 4.170 0.002 0.000 0.301 379 I C -0.858 175.439 176.117 0.300 0.000 1.003 379 I CA -1.090 60.335 61.300 0.209 0.000 1.127 379 I CB 2.242 40.321 38.000 0.131 0.000 1.304 379 I HN 0.334 nan 8.210 nan 0.000 0.446 380 V N 5.026 125.149 119.914 0.348 0.000 2.525 380 V HA 0.820 4.941 4.120 0.002 0.000 0.299 380 V C -0.269 176.028 176.094 0.338 0.000 1.034 380 V CA -0.373 62.183 62.300 0.426 0.000 0.863 380 V CB 1.404 33.560 31.823 0.555 0.000 0.999 380 V HN 0.868 nan 8.190 nan 0.000 0.423 381 A N 3.151 126.064 122.820 0.154 0.000 2.569 381 A HA 1.093 5.414 4.320 0.002 0.000 0.290 381 A C -0.055 177.361 177.584 -0.280 0.000 1.136 381 A CA -0.074 51.834 52.037 -0.215 0.000 0.710 381 A CB 2.141 21.079 19.000 -0.104 0.000 1.303 381 A HN 1.741 nan 8.150 nan 0.000 0.413 382 G N -0.574 107.913 108.800 -0.522 0.000 2.356 382 G HA2 0.530 4.491 3.960 0.002 0.000 0.281 382 G HA3 0.530 4.491 3.960 0.002 0.000 0.281 382 G C -1.505 173.418 174.900 0.038 0.000 1.246 382 G CA -0.396 44.660 45.100 -0.074 0.000 0.889 382 G HN 0.822 nan 8.290 nan 0.000 0.486 383 R N -0.973 119.576 120.500 0.083 0.000 2.725 383 R HA 0.668 5.009 4.340 0.002 0.000 0.277 383 R C -1.521 174.775 176.300 -0.006 0.000 0.987 383 R CA -0.592 55.438 56.100 -0.117 0.000 0.901 383 R CB 2.414 32.499 30.300 -0.359 0.000 1.207 383 R HN 0.436 nan 8.270 nan 0.000 0.463 384 V N 4.668 124.565 119.914 -0.028 0.000 2.384 384 V HA 0.439 4.560 4.120 0.002 0.000 0.287 384 V C -0.256 175.807 176.094 -0.052 0.000 1.020 384 V CA -0.584 61.708 62.300 -0.012 0.000 0.850 384 V CB 1.336 33.183 31.823 0.040 0.000 0.987 384 V HN 0.566 nan 8.190 nan 0.000 0.436 385 V N 1.599 121.487 119.914 -0.044 0.000 2.876 385 V HA 0.805 4.926 4.120 0.002 0.000 0.312 385 V C -0.506 175.592 176.094 0.006 0.000 1.085 385 V CA -0.864 61.421 62.300 -0.025 0.000 0.945 385 V CB 2.141 33.939 31.823 -0.041 0.000 1.017 385 V HN 0.791 nan 8.190 nan 0.000 0.428 386 D N 2.245 122.671 120.400 0.043 0.000 2.447 386 D HA 0.177 4.818 4.640 0.002 0.000 0.265 386 D C 0.784 177.081 176.300 -0.007 0.000 1.250 386 D CA -0.272 53.764 54.000 0.059 0.000 1.046 386 D CB 0.551 41.435 40.800 0.140 0.000 1.095 386 D HN 0.667 nan 8.370 nan 0.000 0.555 387 Q N -1.458 118.285 119.800 -0.095 0.000 2.500 387 Q HA -0.101 4.240 4.340 0.002 0.000 0.213 387 Q C 0.911 176.735 176.000 -0.294 0.000 0.974 387 Q CA 0.873 56.536 55.803 -0.233 0.000 0.918 387 Q CB -0.331 28.205 28.738 -0.336 0.000 0.980 387 Q HN 0.531 nan 8.270 nan 0.000 0.505 388 Y N -0.880 119.403 120.300 -0.029 0.000 2.482 388 Y HA 0.155 4.706 4.550 0.002 0.000 0.270 388 Y C 1.574 177.458 175.900 -0.028 0.000 1.152 388 Y CA 0.179 58.261 58.100 -0.030 0.000 1.292 388 Y CB 0.948 39.389 38.460 -0.032 0.000 1.070 388 Y HN 0.221 nan 8.280 nan 0.000 0.528 389 G N 0.634 109.485 108.800 0.086 0.000 2.157 389 G HA2 -0.270 3.691 3.960 0.002 0.000 0.239 389 G HA3 -0.270 3.691 3.960 0.002 0.000 0.239 389 G C 0.179 175.104 174.900 0.042 0.000 0.982 389 G CA -0.346 44.780 45.100 0.043 0.000 0.650 389 G HN 0.254 nan 8.290 nan 0.000 0.527 390 K N 1.047 121.489 120.400 0.070 0.000 2.249 390 K HA 0.421 4.742 4.320 0.002 0.000 0.280 390 K C -2.166 174.445 176.600 0.018 0.000 1.033 390 K CA -1.830 54.483 56.287 0.043 0.000 0.946 390 K CB 1.056 33.590 32.500 0.057 0.000 1.005 390 K HN 0.051 nan 8.250 nan 0.000 0.469 391 P HA -0.023 nan 4.420 nan 0.000 0.271 391 P C -1.055 176.243 177.300 -0.003 0.000 1.233 391 P CA -0.326 62.752 63.100 -0.037 0.000 0.789 391 P CB 0.559 32.226 31.700 -0.055 0.000 0.951 392 V N 2.769 122.679 119.914 -0.006 0.000 2.289 392 V HA 0.278 4.399 4.120 0.002 0.000 0.272 392 V C -2.115 173.998 176.094 0.032 0.000 1.026 392 V CA -1.756 60.565 62.300 0.034 0.000 0.807 392 V CB 1.032 32.889 31.823 0.057 0.000 1.044 392 V HN 0.551 nan 8.190 nan 0.000 0.443 393 P HA 0.255 nan 4.420 nan 0.000 0.279 393 P C -0.189 177.146 177.300 0.060 0.000 1.239 393 P CA -0.079 63.044 63.100 0.039 0.000 0.789 393 P CB 0.485 32.205 31.700 0.034 0.000 0.933 394 N N -1.616 117.123 118.700 0.066 0.000 2.727 394 N HA -0.150 4.591 4.740 0.002 0.000 0.251 394 N C -0.348 175.241 175.510 0.132 0.000 1.040 394 N CA 0.988 54.092 53.050 0.091 0.000 0.712 394 N CB -2.187 36.353 38.487 0.089 0.000 0.912 394 N HN 0.442 nan 8.380 nan 0.000 0.545 395 T N 0.137 114.769 114.554 0.131 0.000 2.895 395 T HA 0.570 4.920 4.350 0.002 0.000 0.283 395 T C -0.280 174.530 174.700 0.183 0.000 1.014 395 T CA -0.740 61.462 62.100 0.170 0.000 1.037 395 T CB 1.006 69.953 68.868 0.132 0.000 1.006 395 T HN 0.248 nan 8.240 nan 0.000 0.468 396 L N 5.370 126.731 121.223 0.230 0.000 2.331 396 L HA 0.567 4.908 4.340 0.002 0.000 0.278 396 L C -0.898 176.037 176.870 0.107 0.000 1.106 396 L CA 0.111 55.030 54.840 0.131 0.000 0.824 396 L CB 0.828 42.809 42.059 -0.130 0.000 1.142 396 L HN 0.373 nan 8.230 nan 0.000 0.443 397 V N 5.243 125.239 119.914 0.137 0.000 2.409 397 V HA 0.494 4.615 4.120 0.002 0.000 0.291 397 V C -0.427 175.815 176.094 0.247 0.000 1.020 397 V CA -0.644 61.773 62.300 0.195 0.000 0.848 397 V CB 1.509 33.462 31.823 0.216 0.000 0.990 397 V HN 0.806 nan 8.190 nan 0.000 0.430 398 E N 4.928 125.212 120.200 0.139 0.000 2.266 398 E HA 0.797 5.148 4.350 0.002 0.000 0.268 398 E C -0.756 175.762 176.600 -0.137 0.000 0.879 398 E CA -0.816 55.626 56.400 0.070 0.000 0.762 398 E CB 2.575 32.345 29.700 0.116 0.000 1.199 398 E HN 0.743 nan 8.360 nan 0.000 0.422 399 M N 0.395 119.781 119.600 -0.356 0.000 2.593 399 M HA 0.809 5.289 4.480 0.002 0.000 0.290 399 M C -1.884 174.338 176.300 -0.131 0.000 1.244 399 M CA -0.609 54.316 55.300 -0.623 0.000 0.857 399 M CB 1.590 33.335 32.600 -1.424 0.000 1.738 399 M HN 0.581 nan 8.290 nan 0.000 0.461 400 W N 0.587 121.710 121.300 -0.295 0.000 3.372 400 W HA 0.775 5.436 4.660 0.002 0.000 0.315 400 W C -1.953 174.554 176.519 -0.019 0.000 1.223 400 W CA -0.469 56.787 57.345 -0.147 0.000 1.202 400 W CB 0.573 29.974 29.460 -0.099 0.000 1.367 400 W HN 1.151 nan 8.180 nan 0.000 0.531 401 Q N 2.108 121.981 119.800 0.122 0.000 2.693 401 Q HA 0.873 5.214 4.340 0.002 0.000 0.306 401 Q C -0.934 175.161 176.000 0.158 0.000 0.969 401 Q CA -1.237 54.610 55.803 0.072 0.000 0.757 401 Q CB 1.838 30.581 28.738 0.008 0.000 1.494 401 Q HN 0.843 nan 8.270 nan 0.000 0.459 402 A N 0.956 123.760 122.820 -0.027 0.000 2.257 402 A HA 0.509 4.830 4.320 0.002 0.000 0.290 402 A C -0.186 177.427 177.584 0.047 0.000 1.201 402 A CA -0.094 51.789 52.037 -0.255 0.000 0.863 402 A CB -0.029 18.667 19.000 -0.508 0.000 1.256 402 A HN 0.856 nan 8.150 nan 0.000 0.506 403 N N -1.352 117.301 118.700 -0.080 0.000 2.418 403 N HA 0.401 5.142 4.740 0.002 0.000 0.283 403 N C 0.858 176.167 175.510 -0.335 0.000 1.267 403 N CA 0.190 53.033 53.050 -0.346 0.000 0.975 403 N CB 0.157 38.513 38.487 -0.219 0.000 1.167 403 N HN 0.641 nan 8.380 nan 0.000 0.581 404 A N -1.323 121.259 122.820 -0.397 0.000 2.084 404 A HA -0.002 4.319 4.320 0.002 0.000 0.221 404 A C 1.715 179.224 177.584 -0.125 0.000 1.161 404 A CA 1.847 53.726 52.037 -0.263 0.000 0.653 404 A CB -1.433 17.418 19.000 -0.249 0.000 0.802 404 A HN 0.838 nan 8.150 nan 0.000 0.457 405 G N -2.957 105.797 108.800 -0.075 0.000 3.159 405 G HA2 0.402 4.363 3.960 0.002 0.000 0.232 405 G HA3 0.402 4.363 3.960 0.002 0.000 0.232 405 G C 1.014 176.019 174.900 0.176 0.000 1.116 405 G CA 0.526 45.650 45.100 0.040 0.000 0.767 405 G HN 1.608 nan 8.290 nan 0.000 0.547 406 G N -0.486 108.385 108.800 0.118 0.000 2.159 406 G HA2 -0.213 3.748 3.960 0.002 0.000 0.227 406 G HA3 -0.213 3.748 3.960 0.002 0.000 0.227 406 G C 0.234 175.154 174.900 0.034 0.000 0.986 406 G CA 0.085 45.324 45.100 0.233 0.000 0.651 406 G HN 0.626 nan 8.290 nan 0.000 0.523 407 R N 0.773 121.241 120.500 -0.055 0.000 2.294 407 R HA 0.643 4.984 4.340 0.002 0.000 0.319 407 R C -0.098 176.029 176.300 -0.289 0.000 0.984 407 R CA -0.694 55.346 56.100 -0.101 0.000 0.861 407 R CB 0.228 30.529 30.300 0.003 0.000 1.104 407 R HN 0.413 nan 8.270 nan 0.000 0.451 408 H N 1.969 121.016 119.070 -0.038 0.000 2.548 408 H HA 0.254 4.811 4.556 0.001 0.000 0.331 408 H C -0.034 175.313 175.328 0.032 0.000 1.093 408 H CA -0.465 55.580 56.048 -0.005 0.000 1.367 408 H CB 0.997 30.733 29.762 -0.044 0.000 1.455 408 H HN 0.326 nan 8.280 nan 0.000 0.519 409 R N 3.556 124.113 120.500 0.094 0.000 3.572 409 R HA 0.013 4.354 4.340 0.002 0.000 0.186 409 R C -0.862 175.517 176.300 0.132 0.000 1.727 409 R CA 0.182 56.309 56.100 0.045 0.000 1.267 409 R CB -0.728 29.512 30.300 -0.100 0.000 1.318 409 R HN 0.642 nan 8.270 nan 0.000 0.718 410 H N 1.062 120.154 119.070 0.038 0.000 3.038 410 H HA 0.121 4.678 4.556 0.002 0.000 0.362 410 H C -0.190 175.149 175.328 0.020 0.000 1.167 410 H CA -0.717 55.341 56.048 0.018 0.000 1.197 410 H CB 1.580 31.349 29.762 0.011 0.000 1.840 410 H HN 0.144 nan 8.280 nan 0.000 0.540 411 K N 1.979 122.491 120.400 0.185 0.000 2.152 411 K HA -0.082 4.239 4.320 0.002 0.000 0.206 411 K C 1.306 178.025 176.600 0.198 0.000 1.048 411 K CA 1.876 58.247 56.287 0.140 0.000 0.933 411 K CB 0.046 32.571 32.500 0.042 0.000 0.721 411 K HN 0.553 nan 8.250 nan 0.000 0.447 412 N N 0.327 119.239 118.700 0.353 0.000 2.494 412 N HA -0.087 4.654 4.740 0.002 0.000 0.182 412 N C -0.218 175.319 175.510 0.045 0.000 1.076 412 N CA 0.010 53.137 53.050 0.128 0.000 0.908 412 N CB 0.175 38.681 38.487 0.032 0.000 0.967 412 N HN 0.081 nan 8.380 nan 0.000 0.449 413 D N 0.878 121.321 120.400 0.071 0.000 2.359 413 D HA 0.068 4.709 4.640 0.002 0.000 0.250 413 D C 0.503 176.866 176.300 0.104 0.000 1.264 413 D CA 0.015 54.063 54.000 0.079 0.000 0.911 413 D CB 0.514 41.392 40.800 0.130 0.000 1.056 413 D HN -0.066 nan 8.370 nan 0.000 0.499 414 R N 2.527 123.092 120.500 0.109 0.000 2.312 414 R HA 0.018 4.359 4.340 0.002 0.000 0.205 414 R C -0.014 176.368 176.300 0.137 0.000 0.904 414 R CA -0.463 55.698 56.100 0.102 0.000 1.052 414 R CB -0.927 29.421 30.300 0.080 0.000 1.014 414 R HN 0.459 nan 8.270 nan 0.000 0.503 415 Y N 2.661 122.979 120.300 0.029 0.000 2.904 415 Y HA -0.160 4.391 4.550 0.002 0.000 0.336 415 Y C 1.672 177.593 175.900 0.034 0.000 1.263 415 Y CA -0.171 57.949 58.100 0.033 0.000 1.547 415 Y CB 0.556 39.041 38.460 0.042 0.000 1.272 415 Y HN -0.005 nan 8.280 nan 0.000 0.596 416 L N 3.429 124.374 121.223 -0.464 0.000 2.187 416 L HA -0.021 4.320 4.340 0.002 0.000 0.213 416 L C 1.308 177.906 176.870 -0.453 0.000 1.100 416 L CA 0.896 55.491 54.840 -0.409 0.000 0.765 416 L CB -1.443 40.446 42.059 -0.284 0.000 0.904 416 L HN 0.689 nan 8.230 nan 0.000 0.437 417 A N 2.641 124.992 122.820 -0.782 0.000 2.561 417 A HA 0.276 4.597 4.320 0.002 0.000 0.251 417 A C -1.832 175.646 177.584 -0.177 0.000 1.062 417 A CA -0.828 50.977 52.037 -0.386 0.000 0.761 417 A CB -0.805 18.031 19.000 -0.273 0.000 0.986 417 A HN 0.230 nan 8.150 nan 0.000 0.510 418 P HA 0.312 nan 4.420 nan 0.000 0.274 418 P C -0.076 177.201 177.300 -0.039 0.000 1.246 418 P CA -0.398 62.664 63.100 -0.063 0.000 0.795 418 P CB 0.643 32.315 31.700 -0.048 0.000 1.006 419 L N 0.728 121.939 121.223 -0.020 0.000 2.476 419 L HA 0.192 4.533 4.340 0.002 0.000 0.255 419 L C 1.045 177.911 176.870 -0.007 0.000 1.218 419 L CA 0.348 55.182 54.840 -0.010 0.000 0.819 419 L CB 0.024 42.084 42.059 0.002 0.000 1.119 419 L HN 0.403 nan 8.230 nan 0.000 0.485 420 D N 1.175 121.576 120.400 0.001 0.000 2.440 420 D HA 0.211 4.852 4.640 0.002 0.000 0.239 420 D C -1.761 174.570 176.300 0.052 0.000 1.084 420 D CA -1.975 52.035 54.000 0.017 0.000 0.843 420 D CB 1.796 42.593 40.800 -0.004 0.000 1.097 420 D HN 0.155 nan 8.370 nan 0.000 0.531 421 P HA -0.142 nan 4.420 nan 0.000 0.218 421 P C 0.116 177.586 177.300 0.283 0.000 1.146 421 P CA 1.012 64.209 63.100 0.162 0.000 0.820 421 P CB 0.316 32.088 31.700 0.121 0.000 0.778 422 N N -1.900 116.938 118.700 0.229 0.000 2.251 422 N HA 0.170 4.911 4.740 0.002 0.000 0.217 422 N C -0.595 175.107 175.510 0.321 0.000 1.124 422 N CA -0.259 52.975 53.050 0.306 0.000 0.843 422 N CB -0.082 38.517 38.487 0.187 0.000 1.024 422 N HN 0.097 nan 8.380 nan 0.000 0.501 423 F N -0.476 119.404 119.950 -0.116 0.000 2.539 423 F HA 0.488 5.016 4.527 0.001 0.000 0.328 423 F C 1.061 176.440 175.800 -0.701 0.000 1.148 423 F CA -0.910 56.922 58.000 -0.280 0.000 0.940 423 F CB 1.195 40.094 39.000 -0.168 0.000 1.194 423 F HN -0.064 nan 8.300 nan 0.000 0.438 424 G N 2.146 110.335 108.800 -1.019 0.000 2.439 424 G HA2 0.309 4.270 3.960 0.002 0.000 0.212 424 G HA3 0.309 4.270 3.960 0.002 0.000 0.212 424 G C 1.165 175.538 174.900 -0.879 0.000 1.199 424 G CA 0.474 44.998 45.100 -0.961 0.000 0.807 424 G HN 1.639 nan 8.290 nan 0.000 0.537 425 G N -1.748 106.306 108.800 -1.243 0.000 2.144 425 G HA2 -0.089 3.872 3.960 0.002 0.000 0.218 425 G HA3 -0.089 3.872 3.960 0.002 0.000 0.218 425 G C -0.021 174.708 174.900 -0.285 0.000 0.988 425 G CA 0.145 44.768 45.100 -0.794 0.000 0.659 425 G HN 1.096 nan 8.290 nan 0.000 0.522 426 V N -0.548 119.233 119.914 -0.222 0.000 2.769 426 V HA 1.015 5.136 4.120 0.002 0.000 0.312 426 V C 0.595 176.656 176.094 -0.054 0.000 1.061 426 V CA -0.132 62.129 62.300 -0.065 0.000 0.931 426 V CB 1.844 33.649 31.823 -0.029 0.000 1.010 426 V HN 1.354 nan 8.190 nan 0.000 0.433 427 G N 2.410 111.186 108.800 -0.040 0.000 2.646 427 G HA2 0.837 4.798 3.960 0.002 0.000 0.291 427 G HA3 0.837 4.798 3.960 0.002 0.000 0.291 427 G C -1.403 173.606 174.900 0.181 0.000 1.445 427 G CA -0.786 44.369 45.100 0.091 0.000 0.814 427 G HN 1.015 nan 8.290 nan 0.000 0.495 431 T N -0.996 113.572 114.554 0.024 0.000 2.813 431 T HA 0.522 4.873 4.350 0.002 0.000 0.297 431 T C -0.042 174.679 174.700 0.034 0.000 1.036 431 T CA -0.170 61.968 62.100 0.063 0.000 1.044 431 T CB 0.687 69.612 68.868 0.095 0.000 0.993 431 T HN 0.676 nan 8.240 nan 0.000 0.535 432 D N -0.259 120.175 120.400 0.056 0.000 2.451 432 D HA 0.221 4.862 4.640 0.002 0.000 0.259 432 D C 1.393 177.727 176.300 0.057 0.000 1.201 432 D CA -0.532 53.501 54.000 0.056 0.000 1.028 432 D CB 0.318 41.167 40.800 0.082 0.000 1.095 432 D HN 0.449 nan 8.370 nan 0.000 0.539 433 S N -0.760 114.975 115.700 0.057 0.000 2.420 433 S HA -0.196 4.275 4.470 0.002 0.000 0.237 433 S C 0.965 175.592 174.600 0.045 0.000 1.023 433 S CA 1.223 59.452 58.200 0.050 0.000 0.991 433 S CB -0.274 62.956 63.200 0.050 0.000 0.792 433 S HN 0.582 nan 8.310 nan 0.000 0.488 434 D N 0.427 120.867 120.400 0.068 0.000 2.349 434 D HA 0.264 4.905 4.640 0.002 0.000 0.214 434 D C 1.293 177.501 176.300 -0.153 0.000 1.063 434 D CA 0.622 54.643 54.000 0.034 0.000 0.847 434 D CB 0.483 41.408 40.800 0.208 0.000 0.933 434 D HN 0.541 nan 8.370 nan 0.000 0.513 435 G N 0.889 109.620 108.800 -0.116 0.000 2.132 435 G HA2 -0.279 3.682 3.960 0.002 0.000 0.234 435 G HA3 -0.279 3.682 3.960 0.002 0.000 0.234 435 G C -0.089 174.633 174.900 -0.297 0.000 0.989 435 G CA -0.255 44.731 45.100 -0.189 0.000 0.676 435 G HN 0.309 nan 8.290 nan 0.000 0.522 436 Y N 0.003 120.332 120.300 0.048 0.000 2.310 436 Y HA 0.610 5.160 4.550 0.001 0.000 0.326 436 Y C 0.693 176.610 175.900 0.028 0.000 1.151 436 Y CA -0.455 57.649 58.100 0.008 0.000 1.195 436 Y CB 0.935 39.365 38.460 -0.050 0.000 1.210 436 Y HN 0.412 nan 8.280 nan 0.000 0.483 437 Y N -0.774 119.636 120.300 0.184 0.000 2.634 437 Y HA 0.875 5.425 4.550 0.001 0.000 0.340 437 Y C -0.919 174.996 175.900 0.025 0.000 1.058 437 Y CA -1.446 56.675 58.100 0.035 0.000 1.081 437 Y CB 1.725 40.204 38.460 0.031 0.000 1.295 437 Y HN 0.485 nan 8.280 nan 0.000 0.487 438 S N 0.496 116.093 115.700 -0.171 0.000 2.567 438 S HA 0.763 5.234 4.470 0.002 0.000 0.270 438 S C -1.847 172.560 174.600 -0.321 0.000 1.152 438 S CA -0.870 57.234 58.200 -0.160 0.000 0.835 438 S CB 1.332 64.495 63.200 -0.062 0.000 1.115 438 S HN 0.695 nan 8.310 nan 0.000 0.459 439 F N 0.443 120.578 119.950 0.308 0.000 2.613 439 F HA 0.735 5.263 4.527 0.001 0.000 0.314 439 F C 0.199 176.108 175.800 0.181 0.000 1.075 439 F CA -0.774 57.388 58.000 0.270 0.000 0.945 439 F CB 2.226 41.394 39.000 0.281 0.000 1.310 439 F HN 0.702 nan 8.300 nan 0.000 0.467 440 R N 1.522 122.214 120.500 0.320 0.000 2.513 440 R HA 0.684 5.025 4.340 0.002 0.000 0.301 440 R C -1.326 175.096 176.300 0.204 0.000 0.968 440 R CA -0.031 56.194 56.100 0.208 0.000 0.872 440 R CB 2.121 32.483 30.300 0.104 0.000 1.177 440 R HN 0.873 nan 8.270 nan 0.000 0.444 441 T N 2.801 117.474 114.554 0.198 0.000 2.637 441 T HA 0.487 4.838 4.350 0.002 0.000 0.303 441 T C -1.201 173.574 174.700 0.124 0.000 1.288 441 T CA -0.606 61.625 62.100 0.218 0.000 1.040 441 T CB 0.688 69.707 68.868 0.251 0.000 1.644 441 T HN 0.514 nan 8.240 nan 0.000 0.480 442 I N 0.237 120.833 120.570 0.044 0.000 2.577 442 I HA 0.679 4.850 4.170 0.002 0.000 0.305 442 I C 0.003 176.003 176.117 -0.195 0.000 0.986 442 I CA -1.049 60.157 61.300 -0.156 0.000 1.189 442 I CB 0.925 38.708 38.000 -0.362 0.000 1.355 442 I HN 0.575 nan 8.210 nan 0.000 0.476 443 K N 5.398 125.644 120.400 -0.257 0.000 2.447 443 K HA 0.269 4.590 4.320 0.002 0.000 0.281 443 K C -2.245 174.152 176.600 -0.339 0.000 1.031 443 K CA -1.170 54.865 56.287 -0.420 0.000 1.019 443 K CB 0.392 32.566 32.500 -0.543 0.000 0.918 443 K HN 0.502 nan 8.250 nan 0.000 0.476 444 P HA 0.098 nan 4.420 nan 0.000 0.274 444 P C -0.297 176.923 177.300 -0.134 0.000 1.246 444 P CA -0.470 62.521 63.100 -0.182 0.000 0.795 444 P CB 0.832 32.459 31.700 -0.123 0.000 1.006 445 G N 0.810 109.573 108.800 -0.062 0.000 2.476 445 G HA2 0.504 4.465 3.960 0.002 0.000 0.286 445 G HA3 0.504 4.465 3.960 0.002 0.000 0.286 445 G C -2.525 172.460 174.900 0.142 0.000 1.177 445 G CA -1.359 43.759 45.100 0.030 0.000 0.870 445 G HN 0.346 nan 8.290 nan 0.000 0.528 446 P HA 0.335 nan 4.420 nan 0.000 0.276 446 P C -1.400 176.078 177.300 0.297 0.000 1.252 446 P CA -0.181 63.019 63.100 0.167 0.000 0.802 446 P CB 0.857 32.645 31.700 0.148 0.000 1.035 447 Y N -2.592 117.847 120.300 0.232 0.000 2.597 447 Y HA 0.735 5.286 4.550 0.002 0.000 0.340 447 Y C -3.125 172.636 175.900 -0.231 0.000 1.097 447 Y CA -3.239 54.820 58.100 -0.068 0.000 1.037 447 Y CB 0.590 38.945 38.460 -0.175 0.000 1.305 447 Y HN 0.160 nan 8.280 nan 0.000 0.463 448 P HA 0.334 nan 4.420 nan 0.000 0.280 448 P C -1.206 176.050 177.300 -0.074 0.000 1.272 448 P CA -0.058 62.494 63.100 -0.915 0.000 0.819 448 P CB 1.595 32.342 31.700 -1.588 0.000 1.122 449 W N -0.934 120.148 121.300 -0.363 0.000 3.066 449 W HA 0.382 5.043 4.660 0.001 0.000 0.330 449 W C -1.321 175.127 176.519 -0.119 0.000 1.253 449 W CA -0.985 56.279 57.345 -0.135 0.000 1.187 449 W CB 0.388 29.852 29.460 0.007 0.000 1.434 449 W HN 0.199 nan 8.180 nan 0.000 0.572 450 R N 2.451 122.949 120.500 -0.004 0.000 2.608 450 R HA 0.192 4.532 4.340 0.002 0.000 0.277 450 R C -0.186 175.902 176.300 -0.353 0.000 1.341 450 R CA 0.011 55.994 56.100 -0.195 0.000 1.199 450 R CB 0.295 30.549 30.300 -0.077 0.000 1.156 450 R HN 0.494 nan 8.270 nan 0.000 0.558 451 N N 1.439 119.719 118.700 -0.699 0.000 3.039 451 N HA 0.129 4.870 4.740 0.002 0.000 0.188 451 N C 0.473 175.723 175.510 -0.433 0.000 1.310 451 N CA 0.387 53.007 53.050 -0.717 0.000 1.111 451 N CB 0.174 37.750 38.487 -1.519 0.000 1.311 451 N HN 0.405 nan 8.380 nan 0.000 0.490 452 G N -0.211 108.318 108.800 -0.451 0.000 2.562 452 G HA2 0.318 4.279 3.960 0.002 0.000 0.275 452 G HA3 0.318 4.279 3.960 0.002 0.000 0.275 452 G C -1.743 173.024 174.900 -0.222 0.000 1.196 452 G CA -0.768 44.176 45.100 -0.259 0.000 0.908 452 G HN 0.323 nan 8.290 nan 0.000 0.524 453 P HA -0.055 nan 4.420 nan 0.000 0.221 453 P C 0.612 177.871 177.300 -0.068 0.000 1.145 453 P CA 1.061 64.108 63.100 -0.089 0.000 0.795 453 P CB 0.362 32.033 31.700 -0.048 0.000 0.775 454 N N -0.435 118.238 118.700 -0.045 0.000 2.646 454 N HA 0.076 4.817 4.740 0.002 0.000 0.303 454 N C -1.313 174.275 175.510 0.130 0.000 1.921 454 N CA -0.168 52.928 53.050 0.078 0.000 0.872 454 N CB -0.188 38.387 38.487 0.147 0.000 1.327 454 N HN -0.210 nan 8.380 nan 0.000 0.492 455 D N 0.003 120.326 120.400 -0.129 0.000 2.210 455 D HA 0.319 4.960 4.640 0.002 0.000 0.249 455 D C -0.578 175.710 176.300 -0.019 0.000 1.078 455 D CA 0.288 54.224 54.000 -0.107 0.000 0.875 455 D CB 0.775 41.279 40.800 -0.494 0.000 1.175 455 D HN 0.197 nan 8.370 nan 0.000 0.440 456 W N 1.898 123.295 121.300 0.161 0.000 2.900 456 W HA 0.298 4.959 4.660 0.002 0.000 0.336 456 W C 0.157 176.712 176.519 0.061 0.000 1.064 456 W CA -0.862 56.566 57.345 0.139 0.000 1.237 456 W CB 1.230 30.702 29.460 0.021 0.000 1.391 456 W HN -0.065 nan 8.180 nan 0.000 0.468 457 R N 3.171 123.643 120.500 -0.047 0.000 2.438 457 R HA 0.305 4.646 4.340 0.002 0.000 0.287 457 R C -2.247 173.978 176.300 -0.124 0.000 1.077 457 R CA -1.600 54.313 56.100 -0.313 0.000 1.034 457 R CB 0.244 30.039 30.300 -0.842 0.000 0.993 457 R HN 0.076 nan 8.270 nan 0.000 0.459 458 P HA 0.014 nan 4.420 nan 0.000 0.272 458 P C -0.617 176.840 177.300 0.260 0.000 1.240 458 P CA -0.277 62.882 63.100 0.098 0.000 0.791 458 P CB 0.443 32.194 31.700 0.085 0.000 0.978 459 A N 2.468 125.432 122.820 0.240 0.000 2.566 459 A HA 0.283 4.604 4.320 0.002 0.000 0.245 459 A C 0.470 178.262 177.584 0.346 0.000 1.056 459 A CA 0.633 52.828 52.037 0.264 0.000 0.757 459 A CB -0.924 18.192 19.000 0.193 0.000 0.979 459 A HN 0.771 nan 8.150 nan 0.000 0.508 460 H N -0.139 118.940 119.070 0.015 0.000 2.966 460 H HA 0.701 5.258 4.556 0.002 0.000 0.330 460 H C -1.709 173.446 175.328 -0.288 0.000 1.292 460 H CA -1.382 54.491 56.048 -0.292 0.000 1.127 460 H CB 1.002 30.358 29.762 -0.675 0.000 1.863 460 H HN 0.429 nan 8.280 nan 0.000 0.543 461 I N 1.999 122.282 120.570 -0.479 0.000 2.436 461 I HA 0.179 4.350 4.170 0.002 0.000 0.289 461 I C -0.129 175.670 176.117 -0.530 0.000 1.010 461 I CA -0.721 60.315 61.300 -0.439 0.000 1.098 461 I CB 1.628 39.486 38.000 -0.238 0.000 1.266 461 I HN 0.382 nan 8.210 nan 0.000 0.434 462 H N 5.596 124.238 119.070 -0.713 0.000 2.764 462 H HA 0.305 4.862 4.556 0.002 0.000 0.341 462 H C -1.028 173.707 175.328 -0.988 0.000 1.072 462 H CA 0.560 55.963 56.048 -1.074 0.000 1.444 462 H CB 0.939 29.316 29.762 -2.309 0.000 1.458 462 H HN 0.294 nan 8.280 nan 0.000 0.572 463 F N -0.019 119.624 119.950 -0.512 0.000 2.546 463 F HA 0.477 5.005 4.527 0.002 0.000 0.320 463 F C 0.689 176.475 175.800 -0.023 0.000 1.076 463 F CA -0.585 57.280 58.000 -0.226 0.000 0.928 463 F CB 2.361 41.310 39.000 -0.085 0.000 1.189 463 F HN 0.536 nan 8.300 nan 0.000 0.465 464 G N 2.488 111.463 108.800 0.292 0.000 2.591 464 G HA2 0.744 4.705 3.960 0.002 0.000 0.306 464 G HA3 0.744 4.705 3.960 0.002 0.000 0.306 464 G C -1.859 173.169 174.900 0.213 0.000 1.334 464 G CA -0.576 44.695 45.100 0.284 0.000 0.981 464 G HN 0.431 nan 8.290 nan 0.000 0.491 465 I N 0.819 121.488 120.570 0.166 0.000 2.619 465 I HA 0.305 4.476 4.170 0.002 0.000 0.292 465 I C 1.037 177.221 176.117 0.112 0.000 1.100 465 I CA -0.645 60.733 61.300 0.130 0.000 1.043 465 I CB 2.524 40.586 38.000 0.104 0.000 1.239 465 I HN 0.575 nan 8.210 nan 0.000 0.420 466 S N 3.183 118.956 115.700 0.122 0.000 2.412 466 S HA 0.526 4.996 4.470 0.002 0.000 0.223 466 S C 1.084 175.751 174.600 0.111 0.000 1.048 466 S CA 0.407 58.694 58.200 0.144 0.000 0.954 466 S CB -0.286 63.071 63.200 0.261 0.000 0.840 466 S HN 1.506 nan 8.310 nan 0.000 0.503 467 G N 2.342 111.212 108.800 0.118 0.000 2.796 467 G HA2 -0.159 3.802 3.960 0.002 0.000 0.226 467 G HA3 -0.159 3.802 3.960 0.002 0.000 0.226 467 G C -1.785 173.170 174.900 0.091 0.000 1.381 467 G CA -0.200 44.957 45.100 0.095 0.000 0.867 467 G HN 0.364 nan 8.290 nan 0.000 0.552 468 P HA 0.087 nan 4.420 nan 0.000 0.226 468 P C 0.851 178.166 177.300 0.025 0.000 1.153 468 P CA 1.952 65.123 63.100 0.118 0.000 0.777 468 P CB 0.053 31.902 31.700 0.248 0.000 0.794 469 S N -0.888 114.735 115.700 -0.127 0.000 2.776 469 S HA 0.402 4.873 4.470 0.002 0.000 0.292 469 S C 0.945 175.441 174.600 -0.174 0.000 1.187 469 S CA -0.678 57.408 58.200 -0.189 0.000 0.834 469 S CB 0.319 63.290 63.200 -0.382 0.000 1.199 469 S HN -0.000 nan 8.310 nan 0.000 0.514 470 I N -1.604 118.879 120.570 -0.146 0.000 3.251 470 I HA 0.371 4.542 4.170 0.002 0.000 0.277 470 I C 1.868 177.898 176.117 -0.145 0.000 1.268 470 I CA 0.670 61.914 61.300 -0.094 0.000 1.449 470 I CB -0.415 37.555 38.000 -0.049 0.000 1.083 470 I HN 0.631 nan 8.210 nan 0.000 0.464 471 A N 1.757 124.410 122.820 -0.279 0.000 2.067 471 A HA -0.059 4.262 4.320 0.002 0.000 0.217 471 A C 2.314 179.736 177.584 -0.270 0.000 1.156 471 A CA 1.665 53.527 52.037 -0.290 0.000 0.683 471 A CB -0.917 17.817 19.000 -0.443 0.000 0.808 471 A HN 0.608 nan 8.150 nan 0.000 0.455 472 T N -2.376 111.987 114.554 -0.320 0.000 3.060 472 T HA 0.176 4.527 4.350 0.002 0.000 0.249 472 T C 0.761 175.431 174.700 -0.051 0.000 1.079 472 T CA 0.312 62.314 62.100 -0.164 0.000 1.013 472 T CB -0.338 68.446 68.868 -0.140 0.000 0.975 472 T HN 0.366 nan 8.240 nan 0.000 0.518 473 K N 1.528 121.904 120.400 -0.040 0.000 2.485 473 K HA 0.364 4.685 4.320 0.002 0.000 0.277 473 K C -0.806 175.816 176.600 0.036 0.000 0.990 473 K CA -0.437 55.863 56.287 0.022 0.000 0.994 473 K CB 0.219 32.740 32.500 0.036 0.000 0.906 473 K HN 0.263 nan 8.250 nan 0.000 0.488 474 L N 4.978 126.244 121.223 0.072 0.000 2.445 474 L HA 0.562 4.903 4.340 0.002 0.000 0.262 474 L C -1.546 175.399 176.870 0.126 0.000 0.974 474 L CA -0.553 54.339 54.840 0.087 0.000 0.822 474 L CB 1.706 43.824 42.059 0.099 0.000 1.339 474 L HN 0.837 nan 8.230 nan 0.000 0.409 475 I N 2.911 123.559 120.570 0.131 0.000 2.530 475 I HA 0.678 4.849 4.170 0.002 0.000 0.297 475 I C -0.220 175.987 176.117 0.149 0.000 1.011 475 I CA -0.191 61.216 61.300 0.179 0.000 1.107 475 I CB 2.269 40.403 38.000 0.223 0.000 1.285 475 I HN 0.700 nan 8.210 nan 0.000 0.436 476 T N 3.995 118.632 114.554 0.139 0.000 2.665 476 T HA 0.394 4.744 4.350 0.002 0.000 0.303 476 T C -1.877 172.819 174.700 -0.007 0.000 1.334 476 T CA -0.542 61.613 62.100 0.091 0.000 1.011 476 T CB 1.743 70.679 68.868 0.112 0.000 1.573 476 T HN 0.564 nan 8.240 nan 0.000 0.492 477 Q N 1.592 121.315 119.800 -0.128 0.000 2.340 477 Q HA 0.557 4.898 4.340 0.002 0.000 0.268 477 Q C -0.928 174.676 176.000 -0.660 0.000 1.031 477 Q CA -0.684 54.847 55.803 -0.453 0.000 0.804 477 Q CB 2.701 31.053 28.738 -0.643 0.000 1.286 477 Q HN 0.625 nan 8.270 nan 0.000 0.448 478 L N 2.389 123.101 121.223 -0.852 0.000 2.312 478 L HA 0.497 4.838 4.340 0.002 0.000 0.281 478 L C -1.558 174.546 176.870 -1.276 0.000 1.070 478 L CA -0.470 53.614 54.840 -1.259 0.000 0.805 478 L CB 0.522 41.662 42.059 -1.532 0.000 1.174 478 L HN 0.607 nan 8.230 nan 0.000 0.434 479 Y N 2.954 122.858 120.300 -0.660 0.000 2.549 479 Y HA 0.475 5.026 4.550 0.002 0.000 0.339 479 Y C -0.489 174.936 175.900 -0.791 0.000 1.053 479 Y CA -0.415 57.349 58.100 -0.561 0.000 1.105 479 Y CB 1.671 39.965 38.460 -0.275 0.000 1.258 479 Y HN 0.408 nan 8.280 nan 0.000 0.478 480 F N 0.799 120.708 119.950 -0.068 0.000 2.394 480 F HA 0.207 4.735 4.527 0.001 0.000 0.340 480 F C 0.656 176.460 175.800 0.007 0.000 1.105 480 F CA -0.796 57.108 58.000 -0.160 0.000 1.124 480 F CB 0.730 39.544 39.000 -0.309 0.000 1.145 480 F HN 0.450 nan 8.300 nan 0.000 0.505 481 E N 1.564 121.901 120.200 0.229 0.000 2.604 481 E HA 0.092 4.442 4.350 0.002 0.000 0.267 481 E C 1.312 178.013 176.600 0.169 0.000 0.970 481 E CA 1.188 57.711 56.400 0.204 0.000 0.956 481 E CB 0.265 30.131 29.700 0.277 0.000 0.939 481 E HN 0.909 nan 8.360 nan 0.000 0.465 482 G N 3.977 112.840 108.800 0.104 0.000 2.353 482 G HA2 -0.367 3.594 3.960 0.002 0.000 0.258 482 G HA3 -0.367 3.594 3.960 0.002 0.000 0.258 482 G C 0.222 175.153 174.900 0.052 0.000 1.013 482 G CA 0.372 45.516 45.100 0.073 0.000 0.622 482 G HN 0.779 nan 8.290 nan 0.000 0.535 483 D N 2.040 122.483 120.400 0.072 0.000 2.662 483 D HA 0.093 4.733 4.640 0.002 0.000 0.237 483 D C 0.059 176.361 176.300 0.002 0.000 1.154 483 D CA -0.328 53.702 54.000 0.049 0.000 0.861 483 D CB 1.011 41.867 40.800 0.094 0.000 1.146 483 D HN 0.324 nan 8.370 nan 0.000 0.518 484 P HA -0.050 nan 4.420 nan 0.000 0.237 484 P C 1.551 178.824 177.300 -0.045 0.000 1.178 484 P CA 0.331 63.412 63.100 -0.032 0.000 0.766 484 P CB 0.343 32.023 31.700 -0.033 0.000 0.876 485 L N -1.010 120.188 121.223 -0.042 0.000 2.341 485 L HA 0.023 4.364 4.340 0.002 0.000 0.214 485 L C 2.607 179.426 176.870 -0.086 0.000 1.115 485 L CA 0.405 55.218 54.840 -0.045 0.000 0.820 485 L CB -0.527 41.522 42.059 -0.017 0.000 0.944 485 L HN -0.158 nan 8.230 nan 0.000 0.452 486 I N 0.842 121.338 120.570 -0.124 0.000 2.118 486 I HA -0.225 3.946 4.170 0.002 0.000 0.241 486 I C -0.392 175.587 176.117 -0.231 0.000 1.070 486 I CA 1.574 62.721 61.300 -0.254 0.000 1.327 486 I CB -1.278 36.575 38.000 -0.245 0.000 1.034 486 I HN 0.257 nan 8.210 nan 0.000 0.405 487 P HA -0.063 nan 4.420 nan 0.000 0.233 487 P C 1.401 178.648 177.300 -0.089 0.000 1.167 487 P CA 1.289 64.319 63.100 -0.116 0.000 0.770 487 P CB -0.054 31.597 31.700 -0.080 0.000 0.837 488 M N -1.821 117.734 119.600 -0.076 0.000 2.502 488 M HA 0.068 4.549 4.480 0.002 0.000 0.243 488 M C 0.752 177.036 176.300 -0.027 0.000 1.130 488 M CA 0.023 55.299 55.300 -0.040 0.000 1.055 488 M CB -0.125 32.467 32.600 -0.013 0.000 1.457 488 M HN -0.083 nan 8.290 nan 0.000 0.488 489 C N 2.652 121.908 119.300 -0.072 0.000 2.499 489 C HA 0.241 4.702 4.460 0.002 0.000 0.386 489 C C -1.122 173.845 174.990 -0.038 0.000 1.293 489 C CA -1.627 57.370 59.018 -0.036 0.000 1.884 489 C CB 0.502 28.165 27.740 -0.129 0.000 2.509 489 C HN 0.252 nan 8.230 nan 0.000 0.566 490 P HA -0.126 nan 4.420 nan 0.000 0.218 490 P C 1.496 178.782 177.300 -0.024 0.000 1.148 490 P CA 1.627 64.758 63.100 0.052 0.000 0.822 490 P CB 0.012 31.793 31.700 0.135 0.000 0.784 491 I N -1.377 119.107 120.570 -0.142 0.000 2.252 491 I HA -0.185 3.986 4.170 0.002 0.000 0.245 491 I C 2.155 178.139 176.117 -0.223 0.000 1.102 491 I CA 1.322 62.408 61.300 -0.355 0.000 1.385 491 I CB -0.711 36.947 38.000 -0.570 0.000 1.064 491 I HN -0.146 nan 8.210 nan 0.000 0.414 492 V N 1.011 120.777 119.914 -0.246 0.000 2.261 492 V HA -0.272 3.849 4.120 0.002 0.000 0.246 492 V C 2.171 178.154 176.094 -0.185 0.000 1.047 492 V CA 1.762 63.891 62.300 -0.285 0.000 1.015 492 V CB -0.653 30.892 31.823 -0.463 0.000 0.642 492 V HN 0.372 nan 8.190 nan 0.000 0.446 493 K N 0.860 121.175 120.400 -0.141 0.000 2.574 493 K HA -0.078 4.242 4.320 0.002 0.000 0.193 493 K C 2.054 178.622 176.600 -0.054 0.000 1.035 493 K CA 1.125 57.356 56.287 -0.093 0.000 0.982 493 K CB -0.239 32.222 32.500 -0.066 0.000 0.795 493 K HN 0.670 nan 8.250 nan 0.000 0.491 494 S N 0.306 115.980 115.700 -0.043 0.000 2.522 494 S HA 0.005 4.476 4.470 0.002 0.000 0.227 494 S C 0.807 175.391 174.600 -0.026 0.000 0.986 494 S CA 0.091 58.296 58.200 0.008 0.000 0.929 494 S CB -0.258 62.977 63.200 0.059 0.000 0.769 494 S HN 0.140 nan 8.310 nan 0.000 0.529 495 I N 2.140 122.661 120.570 -0.082 0.000 2.291 495 I HA 0.314 4.485 4.170 0.002 0.000 0.292 495 I C 1.458 177.491 176.117 -0.141 0.000 1.064 495 I CA -0.401 60.814 61.300 -0.141 0.000 1.269 495 I CB 1.074 38.946 38.000 -0.214 0.000 1.418 495 I HN 0.216 nan 8.210 nan 0.000 0.485 496 A N 5.468 128.219 122.820 -0.114 0.000 1.933 496 A HA -0.185 4.136 4.320 0.002 0.000 0.218 496 A C 1.161 178.680 177.584 -0.109 0.000 1.175 496 A CA 1.131 53.118 52.037 -0.083 0.000 0.628 496 A CB -0.408 18.570 19.000 -0.036 0.000 0.814 496 A HN 0.812 nan 8.150 nan 0.000 0.444 497 N N 0.295 118.889 118.700 -0.176 0.000 2.426 497 N HA 0.223 4.964 4.740 0.002 0.000 0.257 497 N C -1.620 173.758 175.510 -0.219 0.000 1.002 497 N CA -1.719 51.228 53.050 -0.171 0.000 0.942 497 N CB 1.416 39.788 38.487 -0.191 0.000 1.112 497 N HN 0.020 nan 8.380 nan 0.000 0.499 498 P HA -0.208 nan 4.420 nan 0.000 0.218 498 P C 0.345 177.574 177.300 -0.119 0.000 1.146 498 P CA 1.401 64.430 63.100 -0.119 0.000 0.813 498 P CB 0.349 32.010 31.700 -0.065 0.000 0.778 499 E N -0.219 119.928 120.200 -0.089 0.000 2.208 499 E HA -0.037 4.314 4.350 0.002 0.000 0.193 499 E C 2.273 178.803 176.600 -0.116 0.000 0.988 499 E CA 0.831 57.230 56.400 -0.003 0.000 0.828 499 E CB -0.376 29.428 29.700 0.173 0.000 0.763 499 E HN 0.223 nan 8.360 nan 0.000 0.478 500 A N 0.538 122.987 122.820 -0.618 0.000 1.969 500 A HA -0.121 4.200 4.320 0.002 0.000 0.218 500 A C 2.366 179.721 177.584 -0.382 0.000 1.169 500 A CA 0.881 52.355 52.037 -0.938 0.000 0.635 500 A CB -0.390 17.603 19.000 -1.680 0.000 0.810 500 A HN 0.124 nan 8.150 nan 0.000 0.445 501 V N 0.206 119.954 119.914 -0.277 0.000 2.407 501 V HA -0.243 3.877 4.120 0.002 0.000 0.248 501 V C 2.513 178.573 176.094 -0.056 0.000 1.055 501 V CA 1.840 64.047 62.300 -0.155 0.000 1.049 501 V CB -0.742 30.983 31.823 -0.164 0.000 0.662 501 V HN 0.542 nan 8.190 nan 0.000 0.455 502 Q N -0.248 119.533 119.800 -0.032 0.000 2.368 502 Q HA -0.227 4.114 4.340 0.002 0.000 0.210 502 Q C 2.058 178.106 176.000 0.080 0.000 0.982 502 Q CA 1.234 57.055 55.803 0.030 0.000 0.884 502 Q CB -0.315 28.448 28.738 0.042 0.000 0.933 502 Q HN 0.675 nan 8.270 nan 0.000 0.460 503 Q N -0.397 119.453 119.800 0.083 0.000 2.403 503 Q HA 0.107 4.448 4.340 0.002 0.000 0.203 503 Q C 1.183 177.290 176.000 0.178 0.000 0.932 503 Q CA 0.049 55.920 55.803 0.113 0.000 0.945 503 Q CB 0.424 29.240 28.738 0.131 0.000 1.045 503 Q HN 0.321 nan 8.270 nan 0.000 0.511 504 L N -0.048 121.301 121.223 0.211 0.000 2.766 504 L HA 0.288 4.629 4.340 0.002 0.000 0.242 504 L C 0.062 177.087 176.870 0.258 0.000 1.136 504 L CA -0.156 54.886 54.840 0.338 0.000 0.933 504 L CB 0.729 42.950 42.059 0.269 0.000 1.241 504 L HN 0.092 nan 8.230 nan 0.000 0.522 505 I N 1.253 121.940 120.570 0.196 0.000 2.337 505 I HA 0.188 4.359 4.170 0.002 0.000 0.291 505 I C 0.754 176.947 176.117 0.128 0.000 1.046 505 I CA -0.075 61.286 61.300 0.102 0.000 1.324 505 I CB 1.301 39.356 38.000 0.091 0.000 1.409 505 I HN 0.000 nan 8.210 nan 0.000 0.494 506 A N 8.196 130.990 122.820 -0.042 0.000 2.366 506 A HA 0.422 4.743 4.320 0.002 0.000 0.272 506 A C -0.100 177.667 177.584 0.305 0.000 1.135 506 A CA -0.485 51.614 52.037 0.104 0.000 0.804 506 A CB 0.186 19.061 19.000 -0.209 0.000 1.064 506 A HN 0.654 nan 8.150 nan 0.000 0.499 507 K N 2.285 122.880 120.400 0.325 0.000 2.138 507 K HA 0.401 4.722 4.320 0.002 0.000 0.263 507 K C -0.640 176.063 176.600 0.172 0.000 0.965 507 K CA -0.887 55.559 56.287 0.265 0.000 0.868 507 K CB 1.831 34.422 32.500 0.151 0.000 1.083 507 K HN 0.580 nan 8.250 nan 0.000 0.443 508 L N 2.158 123.384 121.223 0.006 0.000 2.540 508 L HA -0.049 4.291 4.340 0.002 0.000 0.276 508 L C -0.312 176.416 176.870 -0.237 0.000 1.212 508 L CA 0.905 55.491 54.840 -0.424 0.000 0.893 508 L CB 0.036 41.930 42.059 -0.276 0.000 1.138 508 L HN 0.565 nan 8.230 nan 0.000 0.491 509 D N 5.119 125.346 120.400 -0.288 0.000 2.438 509 D HA 0.191 4.832 4.640 0.002 0.000 0.257 509 D C 0.653 176.881 176.300 -0.119 0.000 1.148 509 D CA -0.379 53.546 54.000 -0.124 0.000 0.902 509 D CB 0.838 41.603 40.800 -0.059 0.000 1.062 509 D HN 0.503 nan 8.370 nan 0.000 0.518 510 M N 1.753 121.298 119.600 -0.092 0.000 2.288 510 M HA -0.041 4.440 4.480 0.002 0.000 0.266 510 M C 1.291 177.560 176.300 -0.051 0.000 1.072 510 M CA 0.639 55.896 55.300 -0.073 0.000 1.132 510 M CB -0.529 32.038 32.600 -0.056 0.000 1.386 510 M HN 0.386 nan 8.290 nan 0.000 0.432 511 N N 0.677 119.351 118.700 -0.043 0.000 2.289 511 N HA -0.157 4.584 4.740 0.002 0.000 0.184 511 N C 1.046 176.533 175.510 -0.039 0.000 1.016 511 N CA 1.083 54.111 53.050 -0.035 0.000 0.872 511 N CB -0.500 37.968 38.487 -0.031 0.000 0.973 511 N HN 0.356 nan 8.380 nan 0.000 0.433 512 N N 0.297 118.971 118.700 -0.043 0.000 2.336 512 N HA 0.141 4.882 4.740 0.002 0.000 0.189 512 N C -0.134 175.359 175.510 -0.029 0.000 1.113 512 N CA -0.127 52.899 53.050 -0.039 0.000 0.858 512 N CB 0.237 38.703 38.487 -0.035 0.000 0.970 512 N HN 0.200 nan 8.380 nan 0.000 0.471 513 A N 0.004 122.804 122.820 -0.034 0.000 2.287 513 A HA 0.425 4.746 4.320 0.002 0.000 0.273 513 A C -0.188 177.386 177.584 -0.016 0.000 1.091 513 A CA -0.382 51.640 52.037 -0.025 0.000 0.817 513 A CB 0.276 19.253 19.000 -0.038 0.000 1.069 513 A HN 0.194 nan 8.150 nan 0.000 0.492 514 N N 1.365 120.061 118.700 -0.007 0.000 2.501 514 N HA 0.413 5.154 4.740 0.002 0.000 0.245 514 N C -2.875 172.631 175.510 -0.006 0.000 0.974 514 N CA -1.467 51.580 53.050 -0.005 0.000 0.941 514 N CB 1.020 39.508 38.487 0.003 0.000 1.122 514 N HN 0.269 nan 8.380 nan 0.000 0.507 515 P HA 0.016 nan 4.420 nan 0.000 0.264 515 P C 0.365 177.661 177.300 -0.007 0.000 1.183 515 P CA 0.162 63.257 63.100 -0.010 0.000 0.763 515 P CB 0.418 32.112 31.700 -0.010 0.000 0.807 516 M N -0.295 119.301 119.600 -0.007 0.000 2.908 516 M HA -0.226 4.255 4.480 0.002 0.000 0.191 516 M C 0.322 176.620 176.300 -0.003 0.000 0.619 516 M CA 1.337 56.634 55.300 -0.005 0.000 0.709 516 M CB -2.186 30.412 32.600 -0.004 0.000 2.554 516 M HN 0.490 nan 8.290 nan 0.000 0.356 517 D N -0.407 119.991 120.400 -0.002 0.000 3.093 517 D HA 0.287 4.928 4.640 0.002 0.000 0.206 517 D C 0.143 176.445 176.300 0.004 0.000 1.512 517 D CA 1.572 55.572 54.000 0.001 0.000 1.420 517 D CB 0.754 41.556 40.800 0.003 0.000 1.166 517 D HN 0.567 nan 8.370 nan 0.000 0.285 518 C N 0.754 120.059 119.300 0.008 0.000 3.170 518 C HA 0.778 5.239 4.460 0.002 0.000 0.319 518 C C 0.220 175.218 174.990 0.015 0.000 1.260 518 C CA -1.333 57.695 59.018 0.018 0.000 1.374 518 C CB 0.248 28.008 27.740 0.033 0.000 1.739 518 C HN 0.351 nan 8.230 nan 0.000 0.479 519 L N 1.835 123.071 121.223 0.022 0.000 2.505 519 L HA 0.736 5.077 4.340 0.002 0.000 0.226 519 L C 0.771 177.652 176.870 0.019 0.000 1.211 519 L CA 0.169 55.007 54.840 -0.003 0.000 0.828 519 L CB 0.585 42.644 42.059 -0.001 0.000 1.331 519 L HN 1.094 nan 8.230 nan 0.000 0.513 520 A N -0.400 122.374 122.820 -0.077 0.000 2.549 520 A HA 0.716 5.037 4.320 0.002 0.000 0.297 520 A C -1.915 175.543 177.584 -0.210 0.000 1.061 520 A CA -0.354 51.676 52.037 -0.011 0.000 0.690 520 A CB 1.159 20.153 19.000 -0.011 0.000 1.287 520 A HN 0.459 nan 8.150 nan 0.000 0.402 521 Y N -0.090 120.299 120.300 0.148 0.000 2.499 521 Y HA 0.729 5.280 4.550 0.001 0.000 0.347 521 Y C 0.234 176.233 175.900 0.166 0.000 0.987 521 Y CA -0.493 57.713 58.100 0.176 0.000 1.044 521 Y CB 2.297 40.914 38.460 0.263 0.000 1.245 521 Y HN 0.784 nan 8.280 nan 0.000 0.461 522 R N 2.396 123.068 120.500 0.286 0.000 2.387 522 R HA 0.578 4.918 4.340 0.002 0.000 0.314 522 R C -2.333 174.181 176.300 0.356 0.000 0.958 522 R CA -0.581 55.663 56.100 0.240 0.000 0.846 522 R CB 0.589 30.980 30.300 0.152 0.000 1.147 522 R HN 0.525 nan 8.270 nan 0.000 0.447 523 F N 4.106 124.142 119.950 0.144 0.000 2.612 523 F HA 0.434 4.961 4.527 0.001 0.000 0.332 523 F C -1.378 174.508 175.800 0.143 0.000 1.167 523 F CA -1.045 57.018 58.000 0.105 0.000 0.970 523 F CB 1.401 40.429 39.000 0.047 0.000 1.234 523 F HN 0.551 nan 8.300 nan 0.000 0.453 524 D N 6.293 126.583 120.400 -0.184 0.000 2.193 524 D HA 0.520 5.161 4.640 0.002 0.000 0.249 524 D C -0.332 175.678 176.300 -0.484 0.000 1.034 524 D CA 0.111 53.991 54.000 -0.200 0.000 0.902 524 D CB 2.418 43.160 40.800 -0.097 0.000 1.182 524 D HN 0.414 nan 8.370 nan 0.000 0.436 525 I N 0.790 121.169 120.570 -0.318 0.000 2.530 525 I HA 0.320 4.491 4.170 0.002 0.000 0.297 525 I C -0.499 175.522 176.117 -0.159 0.000 1.011 525 I CA -0.949 60.135 61.300 -0.361 0.000 1.107 525 I CB 2.248 40.059 38.000 -0.315 0.000 1.285 525 I HN -0.081 nan 8.210 nan 0.000 0.436 526 V N 6.433 126.279 119.914 -0.113 0.000 2.409 526 V HA 0.461 4.582 4.120 0.002 0.000 0.291 526 V C 0.055 176.140 176.094 -0.016 0.000 1.020 526 V CA -0.515 61.751 62.300 -0.058 0.000 0.848 526 V CB 1.582 33.367 31.823 -0.063 0.000 0.990 526 V HN 0.489 nan 8.190 nan 0.000 0.430 527 L N 3.676 124.908 121.223 0.014 0.000 2.416 527 L HA 0.607 4.947 4.340 0.002 0.000 0.263 527 L C 0.699 177.614 176.870 0.076 0.000 1.065 527 L CA -1.084 53.791 54.840 0.059 0.000 0.798 527 L CB 0.821 42.929 42.059 0.081 0.000 1.267 527 L HN 0.519 nan 8.230 nan 0.000 0.467 528 R N 0.497 121.070 120.500 0.122 0.000 2.537 528 R HA 0.068 4.409 4.340 0.002 0.000 0.281 528 R C 0.234 176.654 176.300 0.200 0.000 0.988 528 R CA -0.013 56.182 56.100 0.158 0.000 1.077 528 R CB -0.190 30.244 30.300 0.223 0.000 0.932 528 R HN 0.778 nan 8.270 nan 0.000 0.409 529 G N 2.157 110.975 108.800 0.030 0.000 2.414 529 G HA2 -0.099 3.862 3.960 0.002 0.000 0.236 529 G HA3 -0.099 3.862 3.960 0.002 0.000 0.236 529 G C -0.490 174.538 174.900 0.214 0.000 1.293 529 G CA -0.293 44.837 45.100 0.050 0.000 0.869 529 G HN 0.574 nan 8.290 nan 0.000 0.556 530 Q N 0.554 120.470 119.800 0.194 0.000 2.307 530 Q HA 0.476 4.817 4.340 0.002 0.000 0.262 530 Q C 0.333 176.194 176.000 -0.231 0.000 0.961 530 Q CA -0.797 54.823 55.803 -0.306 0.000 0.882 530 Q CB 0.951 29.501 28.738 -0.315 0.000 1.264 530 Q HN 0.765 nan 8.270 nan 0.000 0.446 531 R N 0.219 120.531 120.500 -0.313 0.000 2.888 531 R HA 0.757 5.098 4.340 0.002 0.000 0.266 531 R C -0.844 175.276 176.300 -0.299 0.000 1.020 531 R CA -0.939 54.973 56.100 -0.314 0.000 0.963 531 R CB 0.614 30.769 30.300 -0.242 0.000 1.197 531 R HN 0.338 nan 8.270 nan 0.000 0.481 532 K N 0.482 120.728 120.400 -0.257 0.000 2.202 532 K HA 0.247 4.567 4.320 0.002 0.000 0.264 532 K C 0.171 176.604 176.600 -0.278 0.000 1.010 532 K CA -0.070 56.090 56.287 -0.212 0.000 0.940 532 K CB 0.084 32.494 32.500 -0.149 0.000 0.983 532 K HN 0.752 nan 8.250 nan 0.000 0.475 533 T N 0.277 114.695 114.554 -0.226 0.000 2.919 533 T HA 0.471 4.822 4.350 0.002 0.000 0.302 533 T C 0.017 174.578 174.700 -0.231 0.000 1.031 533 T CA -0.088 61.865 62.100 -0.244 0.000 1.127 533 T CB -0.018 68.778 68.868 -0.121 0.000 0.952 533 T HN 0.962 nan 8.240 nan 0.000 0.540 534 H N -0.701 118.356 119.070 -0.022 0.000 2.961 534 H HA 0.490 5.047 4.556 0.001 0.000 0.371 534 H C -0.386 175.000 175.328 0.098 0.000 1.190 534 H CA -2.733 53.267 56.048 -0.080 0.000 1.138 534 H CB -0.077 29.649 29.762 -0.060 0.000 1.816 534 H HN 0.589 nan 8.280 nan 0.000 0.551 535 F N -1.036 119.009 119.950 0.158 0.000 2.970 535 F HA -0.237 4.291 4.527 0.001 0.000 0.251 535 F C -0.215 175.627 175.800 0.071 0.000 0.993 535 F CA 1.012 59.066 58.000 0.091 0.000 0.869 535 F CB -1.509 37.530 39.000 0.064 0.000 0.762 535 F HN 0.636 nan 8.300 nan 0.000 0.817 536 E N 1.175 121.474 120.200 0.165 0.000 2.133 536 E HA 0.293 4.644 4.350 0.002 0.000 0.274 536 E C 0.324 176.967 176.600 0.072 0.000 0.930 536 E CA -0.802 55.660 56.400 0.103 0.000 0.770 536 E CB 0.764 30.497 29.700 0.056 0.000 1.104 536 E HN 0.321 nan 8.360 nan 0.000 0.403 537 N N 1.358 120.099 118.700 0.069 0.000 2.780 537 N HA -0.201 4.540 4.740 0.002 0.000 0.248 537 N C -0.403 175.144 175.510 0.062 0.000 1.102 537 N CA 0.753 53.834 53.050 0.051 0.000 0.697 537 N CB -2.146 36.362 38.487 0.035 0.000 1.028 537 N HN 0.718 nan 8.380 nan 0.000 0.554 538 C N 0.000 119.354 119.300 0.090 0.000 2.653 538 C HA 0.000 4.461 4.460 0.002 0.000 0.325 538 C CA 0.000 59.087 59.018 0.116 0.000 1.963 538 C CB 0.000 27.785 27.740 0.075 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568