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 1yko_1_H 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 0.000 177.301 177.300 0.002 0.000 1.155 301 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 301 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 302 A N 0.248 123.068 122.820 0.000 0.000 2.316 302 A HA 0.684 5.005 4.320 0.002 0.000 0.284 302 A C 0.284 177.873 177.584 0.008 0.000 1.115 302 A CA 0.448 52.488 52.037 0.005 0.000 0.812 302 A CB 0.377 19.379 19.000 0.004 0.000 1.064 302 A HN 0.954 nan 8.150 nan 0.000 0.489 303 Q N 0.394 120.201 119.800 0.011 0.000 2.351 303 Q HA 0.554 4.895 4.340 0.002 0.000 0.273 303 Q C -0.894 175.116 176.000 0.016 0.000 1.077 303 Q CA -0.365 55.444 55.803 0.009 0.000 0.843 303 Q CB 1.066 29.806 28.738 0.002 0.000 1.367 303 Q HN 0.864 nan 8.270 nan 0.000 0.449 304 D N 0.037 120.445 120.400 0.013 0.000 2.441 304 D HA 0.279 4.920 4.640 0.002 0.000 0.221 304 D C 0.042 176.339 176.300 -0.005 0.000 1.156 304 D CA 0.120 54.130 54.000 0.016 0.000 0.896 304 D CB 0.163 40.973 40.800 0.018 0.000 1.028 304 D HN 0.650 nan 8.370 nan 0.000 0.509 305 N N 0.672 119.363 118.700 -0.016 0.000 2.082 305 N HA 0.131 4.872 4.740 0.002 0.000 0.228 305 N C -0.773 174.681 175.510 -0.093 0.000 1.341 305 N CA -0.521 52.500 53.050 -0.049 0.000 0.873 305 N CB 0.925 39.386 38.487 -0.044 0.000 1.137 305 N HN 0.026 nan 8.380 nan 0.000 0.505 306 S N 0.078 115.718 115.700 -0.099 0.000 2.566 306 S HA 0.629 5.100 4.470 0.002 0.000 0.298 306 S C -0.987 173.454 174.600 -0.265 0.000 1.083 306 S CA -0.792 57.267 58.200 -0.235 0.000 0.978 306 S CB 1.749 64.759 63.200 -0.318 0.000 1.073 306 S HN 0.067 nan 8.310 nan 0.000 0.491 307 R N 0.970 121.219 120.500 -0.418 0.000 2.686 307 R HA 0.537 4.878 4.340 0.002 0.000 0.286 307 R C -1.731 174.265 176.300 -0.506 0.000 0.969 307 R CA -0.511 55.417 56.100 -0.287 0.000 0.898 307 R CB 1.021 31.218 30.300 -0.171 0.000 1.183 307 R HN 0.540 nan 8.270 nan 0.000 0.456 308 F N 0.822 120.789 119.950 0.027 0.000 2.458 308 F HA 0.327 4.854 4.527 0.001 0.000 0.336 308 F C 0.683 176.507 175.800 0.040 0.000 1.114 308 F CA -1.030 56.997 58.000 0.045 0.000 0.987 308 F CB 1.523 40.545 39.000 0.037 0.000 1.130 308 F HN 0.021 nan 8.300 nan 0.000 0.458 309 V N 5.024 125.042 119.914 0.174 0.000 2.694 309 V HA -0.098 4.023 4.120 0.002 0.000 0.306 309 V C 0.670 176.824 176.094 0.100 0.000 1.054 309 V CA -0.254 62.100 62.300 0.091 0.000 1.161 309 V CB -0.325 31.496 31.823 -0.003 0.000 0.916 309 V HN 0.350 nan 8.190 nan 0.000 0.490 310 I N 5.009 125.622 120.570 0.072 0.000 2.775 310 I HA 0.071 4.242 4.170 0.002 0.000 0.290 310 I C 1.087 177.242 176.117 0.064 0.000 1.203 310 I CA 0.389 61.730 61.300 0.068 0.000 1.433 310 I CB -0.387 37.645 38.000 0.054 0.000 1.354 310 I HN 0.632 nan 8.210 nan 0.000 0.579 311 R N 3.514 124.061 120.500 0.079 0.000 2.489 311 R HA 0.006 4.347 4.340 0.002 0.000 0.287 311 R C -0.077 176.304 176.300 0.135 0.000 1.053 311 R CA -0.288 55.882 56.100 0.117 0.000 1.036 311 R CB 0.311 30.659 30.300 0.080 0.000 0.966 311 R HN 0.471 nan 8.270 nan 0.000 0.432 312 D N 3.047 123.557 120.400 0.183 0.000 2.393 312 D HA 0.037 4.678 4.640 0.002 0.000 0.232 312 D C 0.340 176.819 176.300 0.297 0.000 1.192 312 D CA -0.048 54.055 54.000 0.171 0.000 0.882 312 D CB 0.578 41.428 40.800 0.084 0.000 1.038 312 D HN 0.368 nan 8.370 nan 0.000 0.499 313 R N 2.739 123.365 120.500 0.210 0.000 2.325 313 R HA 0.113 4.453 4.340 0.002 0.000 0.214 313 R C 0.667 177.077 176.300 0.183 0.000 0.961 313 R CA -0.011 56.211 56.100 0.203 0.000 1.086 313 R CB 0.337 30.706 30.300 0.115 0.000 1.037 313 R HN 0.301 nan 8.270 nan 0.000 0.493 314 N N -0.674 118.145 118.700 0.198 0.000 2.294 314 N HA -0.069 4.672 4.740 0.002 0.000 0.186 314 N C 0.859 176.497 175.510 0.213 0.000 1.107 314 N CA 0.307 53.456 53.050 0.165 0.000 0.884 314 N CB 0.272 38.841 38.487 0.137 0.000 1.030 314 N HN 0.374 nan 8.380 nan 0.000 0.482 315 W N 1.814 123.130 121.300 0.028 0.000 2.480 315 W HA 0.028 4.688 4.660 -0.000 0.000 0.299 315 W C 0.360 176.843 176.519 -0.061 0.000 1.187 315 W CA 0.684 58.004 57.345 -0.041 0.000 1.347 315 W CB -0.130 29.270 29.460 -0.099 0.000 1.121 315 W HN -0.021 nan 8.180 nan 0.000 0.533 316 H N 1.557 120.740 119.070 0.188 0.000 2.679 316 H HA 0.086 4.644 4.556 0.002 0.000 0.369 316 H C -1.729 173.609 175.328 0.017 0.000 1.178 316 H CA -0.682 55.409 56.048 0.072 0.000 1.419 316 H CB 0.150 29.983 29.762 0.118 0.000 1.458 316 H HN -0.105 nan 8.280 nan 0.000 0.605 317 P HA 0.013 nan 4.420 nan 0.000 0.272 317 P C 0.044 177.402 177.300 0.097 0.000 1.223 317 P CA -0.309 62.836 63.100 0.075 0.000 0.784 317 P CB 1.154 32.893 31.700 0.065 0.000 0.923 318 K N 0.977 121.422 120.400 0.075 0.000 2.138 318 K HA 0.275 4.596 4.320 0.002 0.000 0.251 318 K C 1.480 178.124 176.600 0.074 0.000 1.015 318 K CA -0.278 56.051 56.287 0.071 0.000 0.917 318 K CB 0.465 32.999 32.500 0.057 0.000 1.021 318 K HN 0.439 nan 8.250 nan 0.000 0.485 319 A N 1.497 124.354 122.820 0.061 0.000 1.898 319 A HA -0.094 4.227 4.320 0.002 0.000 0.216 319 A C 0.794 178.409 177.584 0.051 0.000 1.181 319 A CA 0.983 53.053 52.037 0.055 0.000 0.620 319 A CB -0.122 18.901 19.000 0.038 0.000 0.819 319 A HN 0.426 nan 8.150 nan 0.000 0.442 320 L N 1.899 123.148 121.223 0.042 0.000 2.259 320 L HA 0.459 4.800 4.340 0.002 0.000 0.288 320 L C -0.255 176.644 176.870 0.049 0.000 1.051 320 L CA 0.543 55.403 54.840 0.033 0.000 0.824 320 L CB 0.899 42.971 42.059 0.021 0.000 1.206 320 L HN 0.224 nan 8.230 nan 0.000 0.429 321 T N 2.419 117.013 114.554 0.067 0.000 3.141 321 T HA 0.391 4.742 4.350 0.002 0.000 0.377 321 T C -2.024 172.730 174.700 0.090 0.000 1.258 321 T CA -1.478 60.676 62.100 0.091 0.000 1.263 321 T CB 0.976 69.929 68.868 0.143 0.000 1.066 321 T HN 0.345 nan 8.240 nan 0.000 0.546 322 P HA -0.143 nan 4.420 nan 0.000 0.218 322 P C 0.992 178.321 177.300 0.047 0.000 1.150 322 P CA 1.123 64.243 63.100 0.032 0.000 0.841 322 P CB 0.110 31.820 31.700 0.017 0.000 0.784 323 D N -2.851 117.594 120.400 0.076 0.000 2.264 323 D HA -0.123 4.518 4.640 0.002 0.000 0.208 323 D C 0.443 176.840 176.300 0.161 0.000 0.966 323 D CA 0.839 54.887 54.000 0.080 0.000 0.864 323 D CB -0.495 40.344 40.800 0.066 0.000 0.933 323 D HN 0.225 nan 8.370 nan 0.000 0.499 324 Y N 2.169 122.504 120.300 0.057 0.000 2.804 324 Y HA 0.204 4.755 4.550 0.002 0.000 0.330 324 Y C 1.054 177.002 175.900 0.079 0.000 1.092 324 Y CA -1.206 56.971 58.100 0.129 0.000 1.315 324 Y CB -0.258 38.296 38.460 0.157 0.000 1.188 324 Y HN -0.265 nan 8.280 nan 0.000 0.512 325 K N 1.334 121.759 120.400 0.042 0.000 2.107 325 K HA -0.205 4.116 4.320 0.002 0.000 0.211 325 K C 1.408 177.907 176.600 -0.168 0.000 1.049 325 K CA 2.352 58.595 56.287 -0.073 0.000 0.927 325 K CB -0.068 32.390 32.500 -0.070 0.000 0.714 325 K HN 0.542 nan 8.250 nan 0.000 0.452 326 T N 0.511 114.890 114.554 -0.292 0.000 3.051 326 T HA -0.084 4.267 4.350 0.002 0.000 0.269 326 T C 1.883 176.370 174.700 -0.355 0.000 1.127 326 T CA 1.320 63.241 62.100 -0.298 0.000 1.107 326 T CB -0.146 68.577 68.868 -0.241 0.000 0.898 326 T HN 0.361 nan 8.240 nan 0.000 0.517 327 S N 0.726 116.140 115.700 -0.477 0.000 2.527 327 S HA 0.111 4.582 4.470 0.002 0.000 0.222 327 S C 1.893 176.421 174.600 -0.121 0.000 0.985 327 S CA -0.007 58.028 58.200 -0.275 0.000 0.921 327 S CB -0.653 62.428 63.200 -0.198 0.000 0.772 327 S HN 0.503 nan 8.310 nan 0.000 0.529 328 I N 1.840 122.345 120.570 -0.108 0.000 2.163 328 I HA -0.060 4.111 4.170 0.002 0.000 0.240 328 I C 2.972 179.060 176.117 -0.048 0.000 1.081 328 I CA 1.368 62.633 61.300 -0.058 0.000 1.353 328 I CB -0.509 37.461 38.000 -0.050 0.000 1.054 328 I HN 0.452 nan 8.210 nan 0.000 0.407 329 A N 0.369 123.155 122.820 -0.057 0.000 2.072 329 A HA 0.036 4.357 4.320 0.002 0.000 0.216 329 A C 1.796 179.357 177.584 -0.037 0.000 1.156 329 A CA 0.545 52.558 52.037 -0.041 0.000 0.701 329 A CB -0.217 18.759 19.000 -0.040 0.000 0.816 329 A HN 0.316 nan 8.150 nan 0.000 0.458 330 R N 0.791 121.261 120.500 -0.051 0.000 3.039 330 R HA 0.212 4.553 4.340 0.002 0.000 0.336 330 R C -0.720 175.566 176.300 -0.023 0.000 1.258 330 R CA 0.370 56.448 56.100 -0.037 0.000 1.125 330 R CB 0.159 30.432 30.300 -0.045 0.000 1.427 330 R HN 0.479 nan 8.270 nan 0.000 0.588 331 S N -0.606 115.083 115.700 -0.017 0.000 2.547 331 S HA 0.564 5.035 4.470 0.002 0.000 0.281 331 S C -2.761 171.839 174.600 0.001 0.000 1.118 331 S CA -1.758 56.440 58.200 -0.003 0.000 0.947 331 S CB 2.326 65.525 63.200 -0.001 0.000 1.053 331 S HN -0.104 nan 8.310 nan 0.000 0.482 332 P HA 0.405 nan 4.420 nan 0.000 0.271 332 P C 0.417 177.721 177.300 0.007 0.000 1.216 332 P CA -0.605 62.499 63.100 0.007 0.000 0.771 332 P CB 0.540 32.246 31.700 0.010 0.000 0.864 333 R N 0.847 121.350 120.500 0.005 0.000 2.189 333 R HA 0.098 4.439 4.340 0.002 0.000 0.203 333 R C 0.643 176.948 176.300 0.008 0.000 1.012 333 R CA 0.736 56.840 56.100 0.006 0.000 1.015 333 R CB 0.046 30.348 30.300 0.003 0.000 0.938 333 R HN 0.585 nan 8.270 nan 0.000 0.472 334 Q N 0.171 119.976 119.800 0.008 0.000 2.260 334 Q HA 0.422 4.763 4.340 0.002 0.000 0.238 334 Q C -0.336 175.671 176.000 0.011 0.000 0.948 334 Q CA -0.331 55.477 55.803 0.009 0.000 0.895 334 Q CB 1.204 29.947 28.738 0.008 0.000 1.218 334 Q HN 0.062 nan 8.270 nan 0.000 0.470 335 A N 1.683 124.511 122.820 0.013 0.000 2.351 335 A HA 0.389 4.710 4.320 0.002 0.000 0.257 335 A C 0.035 177.628 177.584 0.015 0.000 1.087 335 A CA -0.455 51.591 52.037 0.015 0.000 0.798 335 A CB 0.151 19.161 19.000 0.016 0.000 1.033 335 A HN 0.656 nan 8.150 nan 0.000 0.488 336 L N 1.440 122.673 121.223 0.016 0.000 2.439 336 L HA 0.230 4.571 4.340 0.002 0.000 0.269 336 L C -0.312 176.568 176.870 0.016 0.000 1.179 336 L CA -0.489 54.360 54.840 0.015 0.000 0.828 336 L CB 0.737 42.805 42.059 0.016 0.000 1.106 336 L HN 0.396 nan 8.230 nan 0.000 0.467 337 V N 2.028 121.951 119.914 0.015 0.000 2.364 337 V HA 0.135 4.256 4.120 0.002 0.000 0.272 337 V C 0.363 176.467 176.094 0.017 0.000 1.036 337 V CA -0.374 61.935 62.300 0.015 0.000 0.880 337 V CB 1.213 33.044 31.823 0.013 0.000 0.991 337 V HN 0.778 nan 8.190 nan 0.000 0.460 338 S N 6.675 122.387 115.700 0.020 0.000 2.505 338 S HA 0.589 5.060 4.470 0.002 0.000 0.276 338 S C -0.106 174.508 174.600 0.023 0.000 1.274 338 S CA -0.251 57.963 58.200 0.023 0.000 1.053 338 S CB 0.141 63.356 63.200 0.025 0.000 0.919 338 S HN 0.674 nan 8.310 nan 0.000 0.490 339 I N 0.951 121.536 120.570 0.025 0.000 2.730 339 I HA 0.677 4.848 4.170 0.002 0.000 0.298 339 I C -2.479 173.657 176.117 0.032 0.000 1.089 339 I CA -2.577 58.738 61.300 0.025 0.000 1.041 339 I CB 1.475 39.488 38.000 0.022 0.000 1.235 339 I HN 0.319 nan 8.210 nan 0.000 0.423 340 P HA 0.201 nan 4.420 nan 0.000 0.275 340 P C -1.170 176.156 177.300 0.042 0.000 1.228 340 P CA -0.255 62.867 63.100 0.038 0.000 0.786 340 P CB 0.799 32.519 31.700 0.034 0.000 0.927 341 Q N 0.911 120.744 119.800 0.054 0.000 2.297 341 Q HA 0.274 4.615 4.340 0.002 0.000 0.267 341 Q C 0.686 176.720 176.000 0.056 0.000 1.006 341 Q CA -0.009 55.834 55.803 0.068 0.000 0.896 341 Q CB 0.572 29.372 28.738 0.103 0.000 1.186 341 Q HN 0.610 nan 8.270 nan 0.000 0.392 342 S N 1.588 117.319 115.700 0.052 0.000 2.855 342 S HA 0.388 4.859 4.470 0.002 0.000 0.308 342 S C 0.785 175.414 174.600 0.047 0.000 1.077 342 S CA -0.866 57.359 58.200 0.041 0.000 0.896 342 S CB 0.312 63.530 63.200 0.030 0.000 1.339 342 S HN 0.719 nan 8.310 nan 0.000 0.602 343 I N 1.056 121.647 120.570 0.035 0.000 2.493 343 I HA -0.105 4.066 4.170 0.002 0.000 0.254 343 I C 1.960 178.096 176.117 0.032 0.000 1.160 343 I CA 1.061 62.382 61.300 0.035 0.000 1.445 343 I CB -0.288 37.726 38.000 0.023 0.000 1.086 343 I HN 0.676 nan 8.210 nan 0.000 0.433 344 S N 0.571 116.286 115.700 0.025 0.000 2.383 344 S HA -0.155 4.316 4.470 0.002 0.000 0.227 344 S C 1.651 176.260 174.600 0.015 0.000 1.026 344 S CA 1.425 59.636 58.200 0.017 0.000 0.981 344 S CB -0.085 63.124 63.200 0.014 0.000 0.818 344 S HN 0.506 nan 8.310 nan 0.000 0.472 345 E N 0.346 120.562 120.200 0.027 0.000 2.216 345 E HA 0.013 4.364 4.350 0.002 0.000 0.192 345 E C 2.192 178.809 176.600 0.028 0.000 0.973 345 E CA 1.127 57.539 56.400 0.020 0.000 0.851 345 E CB -0.267 29.454 29.700 0.035 0.000 0.804 345 E HN 0.596 nan 8.360 nan 0.000 0.477 346 T N -1.483 113.135 114.554 0.107 0.000 3.113 346 T HA 0.029 4.380 4.350 0.002 0.000 0.256 346 T C 0.955 175.766 174.700 0.185 0.000 1.131 346 T CA 0.439 62.687 62.100 0.246 0.000 1.074 346 T CB -0.484 68.557 68.868 0.287 0.000 0.944 346 T HN 0.144 nan 8.240 nan 0.000 0.516 347 T N -1.466 113.131 114.554 0.072 0.000 2.952 347 T HA 0.765 5.116 4.350 0.002 0.000 0.286 347 T C 0.019 174.715 174.700 -0.007 0.000 1.024 347 T CA -0.484 61.641 62.100 0.041 0.000 1.029 347 T CB 1.900 70.783 68.868 0.025 0.000 1.094 347 T HN 0.509 nan 8.240 nan 0.000 0.515 348 G N 0.792 109.580 108.800 -0.021 0.000 2.601 348 G HA2 0.637 4.598 3.960 0.002 0.000 0.291 348 G HA3 0.637 4.598 3.960 0.002 0.000 0.291 348 G C -3.119 171.723 174.900 -0.097 0.000 1.456 348 G CA -1.200 43.871 45.100 -0.048 0.000 0.804 348 G HN 0.787 nan 8.290 nan 0.000 0.499 349 P HA 0.180 nan 4.420 nan 0.000 0.271 349 P C -0.947 176.053 177.300 -0.499 0.000 1.218 349 P CA -0.390 62.464 63.100 -0.410 0.000 0.780 349 P CB 1.215 32.535 31.700 -0.632 0.000 0.901 350 N N 2.159 120.577 118.700 -0.470 0.000 2.417 350 N HA 0.181 4.922 4.740 0.002 0.000 0.274 350 N C -0.695 174.593 175.510 -0.370 0.000 0.987 350 N CA -0.452 52.425 53.050 -0.288 0.000 0.912 350 N CB 0.544 38.944 38.487 -0.145 0.000 1.177 350 N HN 0.212 nan 8.380 nan 0.000 0.490 351 F N 1.723 121.687 119.950 0.023 0.000 2.730 351 F HA 0.220 4.748 4.527 0.001 0.000 0.295 351 F C 1.918 177.758 175.800 0.066 0.000 1.143 351 F CA -0.397 57.632 58.000 0.049 0.000 1.367 351 F CB 0.474 39.549 39.000 0.125 0.000 0.970 351 F HN 0.433 nan 8.300 nan 0.000 0.514 352 S N -1.001 114.720 115.700 0.036 0.000 2.419 352 S HA -0.189 4.282 4.470 0.002 0.000 0.233 352 S C 1.180 175.739 174.600 -0.068 0.000 1.016 352 S CA 1.213 59.375 58.200 -0.063 0.000 0.974 352 S CB -0.459 62.552 63.200 -0.316 0.000 0.786 352 S HN 0.591 nan 8.310 nan 0.000 0.492 353 H N -0.471 118.677 119.070 0.129 0.000 2.517 353 H HA 0.362 4.919 4.556 0.002 0.000 0.282 353 H C -0.161 175.177 175.328 0.017 0.000 1.023 353 H CA -0.583 55.507 56.048 0.071 0.000 1.169 353 H CB 0.171 29.955 29.762 0.036 0.000 1.454 353 H HN 0.144 nan 8.280 nan 0.000 0.556 354 L N 1.483 122.729 121.223 0.038 0.000 2.349 354 L HA 0.320 4.661 4.340 0.002 0.000 0.275 354 L C 0.837 177.461 176.870 -0.410 0.000 1.115 354 L CA -0.226 54.485 54.840 -0.216 0.000 0.820 354 L CB 0.853 42.685 42.059 -0.377 0.000 1.135 354 L HN 0.151 nan 8.230 nan 0.000 0.445 355 G N 4.900 113.528 108.800 -0.286 0.000 2.519 355 G HA2 0.283 4.243 3.960 0.002 0.000 0.306 355 G HA3 0.283 4.243 3.960 0.002 0.000 0.306 355 G C -0.584 174.182 174.900 -0.224 0.000 0.965 355 G CA -0.340 44.658 45.100 -0.169 0.000 1.291 355 G HN 0.417 nan 8.290 nan 0.000 0.450 356 F N 1.633 121.615 119.950 0.053 0.000 2.399 356 F HA 0.465 4.993 4.527 0.002 0.000 0.342 356 F C 1.311 177.136 175.800 0.043 0.000 1.106 356 F CA -0.218 57.814 58.000 0.053 0.000 1.196 356 F CB 1.307 40.342 39.000 0.059 0.000 1.163 356 F HN 0.479 nan 8.300 nan 0.000 0.547 357 G N 0.714 109.651 108.800 0.229 0.000 2.572 357 G HA2 0.405 4.366 3.960 0.002 0.000 0.261 357 G HA3 0.405 4.366 3.960 0.002 0.000 0.261 357 G C 0.725 175.686 174.900 0.102 0.000 1.197 357 G CA -0.198 44.975 45.100 0.123 0.000 0.870 357 G HN 0.897 nan 8.290 nan 0.000 0.548 358 A N -0.153 122.635 122.820 -0.054 0.000 1.972 358 A HA -0.030 4.291 4.320 0.002 0.000 0.219 358 A C 1.481 178.878 177.584 -0.313 0.000 1.169 358 A CA 1.221 53.127 52.037 -0.217 0.000 0.635 358 A CB -0.285 18.455 19.000 -0.432 0.000 0.810 358 A HN 0.641 nan 8.150 nan 0.000 0.446 359 H N -1.088 118.037 119.070 0.092 0.000 2.512 359 H HA 0.145 4.702 4.556 0.002 0.000 0.276 359 H C 0.158 175.488 175.328 0.003 0.000 1.126 359 H CA -0.210 55.818 56.048 -0.033 0.000 1.060 359 H CB 0.105 29.855 29.762 -0.020 0.000 1.646 359 H HN 0.377 nan 8.280 nan 0.000 0.571 360 D N 0.491 121.018 120.400 0.210 0.000 2.218 360 D HA -0.127 4.514 4.640 0.002 0.000 0.204 360 D C 1.831 178.319 176.300 0.313 0.000 0.976 360 D CA 1.225 55.380 54.000 0.259 0.000 0.853 360 D CB 0.074 41.074 40.800 0.333 0.000 0.939 360 D HN 0.755 nan 8.370 nan 0.000 0.481 361 H N -2.535 116.689 119.070 0.257 0.000 2.592 361 H HA 0.217 4.774 4.556 0.001 0.000 0.265 361 H C 0.069 175.628 175.328 0.386 0.000 0.955 361 H CA -0.225 56.049 56.048 0.377 0.000 1.175 361 H CB 0.285 30.135 29.762 0.147 0.000 1.433 361 H HN -0.201 nan 8.280 nan 0.000 0.537 362 D N 1.289 121.583 120.400 -0.177 0.000 2.485 362 D HA 0.074 4.715 4.640 0.002 0.000 0.221 362 D C 0.256 176.597 176.300 0.068 0.000 1.112 362 D CA -0.429 53.531 54.000 -0.067 0.000 0.911 362 D CB 0.867 41.560 40.800 -0.179 0.000 1.019 362 D HN 0.242 nan 8.370 nan 0.000 0.516 363 L N 3.444 124.754 121.223 0.146 0.000 2.622 363 L HA -0.004 4.337 4.340 0.002 0.000 0.233 363 L C 1.885 178.904 176.870 0.248 0.000 1.156 363 L CA 0.425 55.359 54.840 0.157 0.000 0.866 363 L CB -0.165 42.014 42.059 0.200 0.000 0.980 363 L HN 0.391 nan 8.230 nan 0.000 0.448 364 L N -1.596 119.733 121.223 0.175 0.000 2.477 364 L HA 0.089 4.430 4.340 0.002 0.000 0.220 364 L C 1.596 178.515 176.870 0.081 0.000 1.106 364 L CA 1.302 56.232 54.840 0.149 0.000 0.851 364 L CB 0.080 42.194 42.059 0.091 0.000 0.994 364 L HN 0.194 nan 8.230 nan 0.000 0.462 365 L N -1.507 119.730 121.223 0.023 0.000 2.948 365 L HA 0.156 4.497 4.340 0.002 0.000 0.259 365 L C 1.445 178.310 176.870 -0.008 0.000 1.136 365 L CA 0.127 54.925 54.840 -0.070 0.000 0.959 365 L CB -0.104 41.754 42.059 -0.335 0.000 1.370 365 L HN 0.240 nan 8.230 nan 0.000 0.552 366 N N 0.158 118.903 118.700 0.075 0.000 2.512 366 N HA -0.170 4.571 4.740 0.002 0.000 0.183 366 N C 1.290 176.888 175.510 0.146 0.000 1.073 366 N CA 1.050 54.172 53.050 0.120 0.000 0.911 366 N CB -0.170 38.394 38.487 0.127 0.000 0.964 366 N HN 0.253 nan 8.380 nan 0.000 0.447 367 F N 1.025 120.960 119.950 -0.025 0.000 2.387 367 F HA 0.303 4.831 4.527 0.002 0.000 0.278 367 F C 0.426 176.221 175.800 -0.007 0.000 1.010 367 F CA -0.111 57.869 58.000 -0.032 0.000 1.236 367 F CB -0.269 38.695 39.000 -0.060 0.000 1.137 367 F HN 0.014 nan 8.300 nan 0.000 0.604 368 N N 2.191 120.948 118.700 0.094 0.000 2.569 368 N HA -0.266 4.475 4.740 0.002 0.000 0.297 368 N C -0.873 174.580 175.510 -0.096 0.000 1.415 368 N CA 0.734 53.790 53.050 0.010 0.000 0.742 368 N CB -0.450 38.031 38.487 -0.011 0.000 1.031 368 N HN 0.504 nan 8.380 nan 0.000 0.485 369 N N 2.323 121.000 118.700 -0.038 0.000 2.553 369 N HA 0.201 4.942 4.740 0.002 0.000 0.298 369 N C 0.664 176.166 175.510 -0.013 0.000 1.596 369 N CA 0.543 53.555 53.050 -0.062 0.000 0.910 369 N CB 0.485 38.938 38.487 -0.056 0.000 1.336 369 N HN 0.808 nan 8.380 nan 0.000 0.497 370 G N -0.162 108.632 108.800 -0.010 0.000 2.141 370 G HA2 -0.114 3.847 3.960 0.002 0.000 0.195 370 G HA3 -0.114 3.847 3.960 0.002 0.000 0.195 370 G C 0.206 175.113 174.900 0.012 0.000 1.012 370 G CA -0.209 44.890 45.100 -0.001 0.000 0.696 370 G HN 0.701 nan 8.290 nan 0.000 0.508 371 G N -1.693 107.121 108.800 0.023 0.000 2.428 371 G HA2 0.639 4.600 3.960 0.002 0.000 0.304 371 G HA3 0.639 4.600 3.960 0.002 0.000 0.304 371 G C -1.807 173.120 174.900 0.044 0.000 1.303 371 G CA -0.608 44.510 45.100 0.030 0.000 0.825 371 G HN 0.825 nan 8.290 nan 0.000 0.484 372 L N 1.197 122.443 121.223 0.039 0.000 2.331 372 L HA 0.658 4.999 4.340 0.002 0.000 0.275 372 L C -2.000 174.900 176.870 0.049 0.000 1.022 372 L CA -1.862 53.004 54.840 0.043 0.000 0.812 372 L CB 1.481 43.553 42.059 0.021 0.000 1.257 372 L HN 0.280 nan 8.230 nan 0.000 0.435 373 P HA 0.314 nan 4.420 nan 0.000 0.274 373 P C -0.729 176.540 177.300 -0.052 0.000 1.231 373 P CA -0.218 62.893 63.100 0.020 0.000 0.790 373 P CB 0.567 32.274 31.700 0.012 0.000 0.951 374 I N 1.623 122.146 120.570 -0.078 0.000 2.342 374 I HA 0.593 4.764 4.170 0.002 0.000 0.291 374 I C 0.946 176.973 176.117 -0.150 0.000 1.010 374 I CA 0.655 61.903 61.300 -0.087 0.000 1.308 374 I CB 0.445 38.410 38.000 -0.059 0.000 1.400 374 I HN 0.550 nan 8.210 nan 0.000 0.488 375 G N 4.646 113.367 108.800 -0.131 0.000 2.368 375 G HA2 0.025 3.986 3.960 0.002 0.000 0.302 375 G HA3 0.025 3.986 3.960 0.002 0.000 0.302 375 G C -1.416 173.409 174.900 -0.125 0.000 1.329 375 G CA -1.014 43.991 45.100 -0.158 0.000 0.935 375 G HN 0.539 nan 8.290 nan 0.000 0.590 376 E N 0.871 120.995 120.200 -0.127 0.000 2.159 376 E HA 0.282 4.633 4.350 0.002 0.000 0.272 376 E C 0.304 176.866 176.600 -0.064 0.000 1.138 376 E CA -0.098 56.250 56.400 -0.085 0.000 0.915 376 E CB 0.609 30.254 29.700 -0.091 0.000 1.028 376 E HN 0.370 nan 8.360 nan 0.000 0.423 377 R N 3.488 123.971 120.500 -0.029 0.000 2.421 377 R HA 0.219 4.560 4.340 0.002 0.000 0.305 377 R C 0.269 176.600 176.300 0.052 0.000 1.039 377 R CA 0.208 56.312 56.100 0.007 0.000 1.003 377 R CB -0.223 30.086 30.300 0.015 0.000 0.959 377 R HN 0.532 nan 8.270 nan 0.000 0.427 378 I N -0.888 119.739 120.570 0.095 0.000 2.934 378 I HA 0.560 4.731 4.170 0.002 0.000 0.306 378 I C -0.633 175.611 176.117 0.212 0.000 1.110 378 I CA -1.313 60.092 61.300 0.175 0.000 1.019 378 I CB 2.040 40.202 38.000 0.270 0.000 1.227 378 I HN 0.369 nan 8.210 nan 0.000 0.434 379 I N 3.830 124.540 120.570 0.233 0.000 2.404 379 I HA 0.419 4.590 4.170 0.002 0.000 0.293 379 I C -0.780 175.527 176.117 0.317 0.000 0.992 379 I CA -1.020 60.423 61.300 0.239 0.000 1.149 379 I CB 2.070 40.164 38.000 0.156 0.000 1.315 379 I HN 0.312 nan 8.210 nan 0.000 0.446 380 V N 6.394 126.539 119.914 0.385 0.000 2.293 380 V HA 0.665 4.786 4.120 0.002 0.000 0.275 380 V C 0.215 176.525 176.094 0.359 0.000 1.021 380 V CA -0.269 62.309 62.300 0.463 0.000 0.815 380 V CB 0.948 33.136 31.823 0.610 0.000 1.025 380 V HN 0.838 nan 8.190 nan 0.000 0.448 381 A N 3.633 126.532 122.820 0.132 0.000 2.387 381 A HA 1.093 5.414 4.320 0.002 0.000 0.303 381 A C 0.160 177.542 177.584 -0.337 0.000 1.145 381 A CA -0.115 51.782 52.037 -0.233 0.000 0.801 381 A CB 2.164 21.099 19.000 -0.109 0.000 1.342 381 A HN 1.378 nan 8.150 nan 0.000 0.440 382 G N -0.587 107.843 108.800 -0.616 0.000 2.317 382 G HA2 0.494 4.455 3.960 0.002 0.000 0.293 382 G HA3 0.494 4.455 3.960 0.002 0.000 0.293 382 G C -1.561 173.203 174.900 -0.226 0.000 1.287 382 G CA -0.745 44.193 45.100 -0.271 0.000 0.850 382 G HN 0.765 nan 8.290 nan 0.000 0.515 383 R N -0.912 119.497 120.500 -0.152 0.000 2.750 383 R HA 0.675 5.016 4.340 0.002 0.000 0.281 383 R C -1.221 175.025 176.300 -0.091 0.000 0.972 383 R CA -0.654 55.259 56.100 -0.312 0.000 0.912 383 R CB 2.287 32.203 30.300 -0.641 0.000 1.187 383 R HN 0.391 nan 8.270 nan 0.000 0.464 384 V N 5.257 125.135 119.914 -0.061 0.000 2.311 384 V HA 0.303 4.424 4.120 0.002 0.000 0.275 384 V C 0.094 176.154 176.094 -0.058 0.000 1.022 384 V CA -0.577 61.704 62.300 -0.032 0.000 0.830 384 V CB 0.978 32.815 31.823 0.023 0.000 1.012 384 V HN 0.560 nan 8.190 nan 0.000 0.452 385 V N 1.596 121.472 119.914 -0.064 0.000 3.103 385 V HA 0.844 4.965 4.120 0.002 0.000 0.318 385 V C -0.333 175.759 176.094 -0.004 0.000 1.114 385 V CA -0.764 61.513 62.300 -0.038 0.000 1.020 385 V CB 2.215 34.005 31.823 -0.056 0.000 1.085 385 V HN 0.730 nan 8.190 nan 0.000 0.446 386 D N 0.461 120.881 120.400 0.033 0.000 2.529 386 D HA 0.249 4.890 4.640 0.002 0.000 0.273 386 D C 0.719 177.023 176.300 0.005 0.000 1.197 386 D CA -0.426 53.608 54.000 0.058 0.000 1.070 386 D CB 1.063 41.947 40.800 0.141 0.000 1.134 386 D HN 0.608 nan 8.370 nan 0.000 0.590 387 Q N -1.425 118.341 119.800 -0.057 0.000 2.364 387 Q HA -0.096 4.245 4.340 0.002 0.000 0.207 387 Q C 1.074 176.923 176.000 -0.251 0.000 0.970 387 Q CA 0.994 56.678 55.803 -0.199 0.000 0.888 387 Q CB -0.218 28.334 28.738 -0.310 0.000 0.951 387 Q HN 0.528 nan 8.270 nan 0.000 0.469 388 Y N -1.043 119.244 120.300 -0.020 0.000 2.511 388 Y HA 0.139 4.690 4.550 0.002 0.000 0.279 388 Y C 1.617 177.502 175.900 -0.024 0.000 1.157 388 Y CA 0.365 58.451 58.100 -0.023 0.000 1.300 388 Y CB 0.826 39.273 38.460 -0.022 0.000 1.052 388 Y HN 0.209 nan 8.280 nan 0.000 0.529 389 G N 0.543 109.399 108.800 0.093 0.000 2.175 389 G HA2 -0.297 3.664 3.960 0.002 0.000 0.244 389 G HA3 -0.297 3.664 3.960 0.002 0.000 0.244 389 G C 0.264 175.188 174.900 0.040 0.000 0.982 389 G CA -0.114 45.012 45.100 0.043 0.000 0.641 389 G HN 0.288 nan 8.290 nan 0.000 0.527 390 K N 1.435 121.878 120.400 0.073 0.000 2.322 390 K HA 0.438 4.759 4.320 0.002 0.000 0.283 390 K C -2.257 174.360 176.600 0.027 0.000 1.042 390 K CA -1.649 54.666 56.287 0.048 0.000 0.958 390 K CB 0.807 33.343 32.500 0.060 0.000 0.984 390 K HN 0.051 nan 8.250 nan 0.000 0.473 391 P HA -0.025 nan 4.420 nan 0.000 0.269 391 P C -1.145 176.162 177.300 0.012 0.000 1.215 391 P CA -0.372 62.718 63.100 -0.017 0.000 0.780 391 P CB 0.718 32.403 31.700 -0.025 0.000 0.898 392 V N 4.837 124.758 119.914 0.011 0.000 2.277 392 V HA 0.276 4.397 4.120 0.002 0.000 0.269 392 V C -1.821 174.296 176.094 0.038 0.000 1.036 392 V CA -1.666 60.658 62.300 0.040 0.000 0.821 392 V CB 0.722 32.577 31.823 0.053 0.000 1.052 392 V HN 0.578 nan 8.190 nan 0.000 0.462 393 P HA 0.265 nan 4.420 nan 0.000 0.279 393 P C -0.129 177.202 177.300 0.052 0.000 1.252 393 P CA -0.427 62.698 63.100 0.042 0.000 0.811 393 P CB 0.500 32.222 31.700 0.036 0.000 1.035 394 N N -2.299 116.430 118.700 0.049 0.000 2.707 394 N HA -0.159 4.582 4.740 0.002 0.000 0.253 394 N C -0.318 175.254 175.510 0.103 0.000 0.998 394 N CA 0.838 53.924 53.050 0.060 0.000 0.751 394 N CB -1.364 37.150 38.487 0.045 0.000 0.920 394 N HN 0.463 nan 8.380 nan 0.000 0.539 395 T N 0.161 114.778 114.554 0.105 0.000 2.918 395 T HA 0.558 4.909 4.350 0.002 0.000 0.286 395 T C -0.609 174.178 174.700 0.146 0.000 1.026 395 T CA -0.762 61.427 62.100 0.148 0.000 1.031 395 T CB 1.083 70.021 68.868 0.116 0.000 1.046 395 T HN 0.204 nan 8.240 nan 0.000 0.479 396 L N 5.433 126.769 121.223 0.189 0.000 2.281 396 L HA 0.583 4.924 4.340 0.002 0.000 0.285 396 L C -0.978 175.938 176.870 0.077 0.000 1.074 396 L CA -0.000 54.898 54.840 0.096 0.000 0.817 396 L CB 0.648 42.646 42.059 -0.103 0.000 1.168 396 L HN 0.377 nan 8.230 nan 0.000 0.434 397 V N 5.553 125.521 119.914 0.091 0.000 2.350 397 V HA 0.460 4.581 4.120 0.002 0.000 0.285 397 V C -0.156 176.059 176.094 0.202 0.000 1.014 397 V CA -0.665 61.715 62.300 0.132 0.000 0.831 397 V CB 1.226 33.089 31.823 0.066 0.000 1.000 397 V HN 0.760 nan 8.190 nan 0.000 0.433 398 E N 4.993 125.258 120.200 0.109 0.000 2.207 398 E HA 0.828 5.179 4.350 0.002 0.000 0.270 398 E C -0.699 175.813 176.600 -0.146 0.000 0.927 398 E CA -0.832 55.601 56.400 0.055 0.000 0.799 398 E CB 2.404 32.163 29.700 0.097 0.000 1.172 398 E HN 0.734 nan 8.360 nan 0.000 0.404 399 M N 0.343 119.780 119.600 -0.273 0.000 2.520 399 M HA 0.718 5.199 4.480 0.002 0.000 0.283 399 M C -1.945 174.316 176.300 -0.066 0.000 1.237 399 M CA -0.721 54.272 55.300 -0.511 0.000 0.885 399 M CB 1.321 33.114 32.600 -1.344 0.000 1.727 399 M HN 0.565 nan 8.290 nan 0.000 0.468 400 W N 0.835 121.971 121.300 -0.274 0.000 3.217 400 W HA 0.842 5.503 4.660 0.002 0.000 0.323 400 W C -1.771 174.753 176.519 0.007 0.000 1.216 400 W CA -0.455 56.806 57.345 -0.140 0.000 1.194 400 W CB 0.866 30.256 29.460 -0.116 0.000 1.397 400 W HN 1.163 nan 8.180 nan 0.000 0.537 401 Q N 1.824 121.716 119.800 0.154 0.000 2.737 401 Q HA 0.833 5.174 4.340 0.002 0.000 0.307 401 Q C -1.273 174.770 176.000 0.072 0.000 0.905 401 Q CA -1.268 54.597 55.803 0.103 0.000 0.753 401 Q CB 1.634 30.398 28.738 0.042 0.000 1.463 401 Q HN 0.867 nan 8.270 nan 0.000 0.455 402 A N 0.859 123.580 122.820 -0.165 0.000 2.239 402 A HA 0.620 4.941 4.320 0.002 0.000 0.303 402 A C -0.301 177.267 177.584 -0.026 0.000 1.114 402 A CA -0.153 51.638 52.037 -0.409 0.000 0.871 402 A CB 0.135 18.690 19.000 -0.741 0.000 1.201 402 A HN 0.835 nan 8.150 nan 0.000 0.506 403 N N -0.829 117.845 118.700 -0.043 0.000 2.443 403 N HA 0.406 5.147 4.740 0.002 0.000 0.294 403 N C 0.857 176.250 175.510 -0.195 0.000 1.289 403 N CA 0.193 53.166 53.050 -0.129 0.000 0.966 403 N CB -0.075 38.386 38.487 -0.044 0.000 1.122 403 N HN 0.608 nan 8.380 nan 0.000 0.569 404 A N -1.670 120.999 122.820 -0.251 0.000 2.125 404 A HA 0.072 4.393 4.320 0.002 0.000 0.219 404 A C 1.747 179.287 177.584 -0.072 0.000 1.156 404 A CA 1.568 53.498 52.037 -0.178 0.000 0.671 404 A CB -1.418 17.472 19.000 -0.184 0.000 0.794 404 A HN 0.810 nan 8.150 nan 0.000 0.459 405 G N -2.527 106.255 108.800 -0.030 0.000 3.020 405 G HA2 0.388 4.349 3.960 0.002 0.000 0.217 405 G HA3 0.388 4.349 3.960 0.002 0.000 0.217 405 G C 1.036 176.055 174.900 0.199 0.000 1.144 405 G CA 0.466 45.603 45.100 0.062 0.000 0.760 405 G HN 1.577 nan 8.290 nan 0.000 0.548 406 G N -0.485 108.390 108.800 0.125 0.000 2.131 406 G HA2 -0.220 3.741 3.960 0.002 0.000 0.223 406 G HA3 -0.220 3.741 3.960 0.002 0.000 0.223 406 G C 0.221 175.166 174.900 0.074 0.000 0.990 406 G CA 0.157 45.370 45.100 0.188 0.000 0.671 406 G HN 0.658 nan 8.290 nan 0.000 0.521 407 R N 0.561 121.068 120.500 0.011 0.000 2.294 407 R HA 0.669 5.010 4.340 0.002 0.000 0.319 407 R C 0.049 176.267 176.300 -0.136 0.000 0.984 407 R CA -0.650 55.456 56.100 0.011 0.000 0.861 407 R CB 0.316 30.644 30.300 0.047 0.000 1.104 407 R HN 0.429 nan 8.270 nan 0.000 0.451 408 H N 1.560 120.606 119.070 -0.040 0.000 2.483 408 H HA 0.357 4.914 4.556 0.001 0.000 0.338 408 H C -0.212 175.113 175.328 -0.004 0.000 1.152 408 H CA -0.635 55.395 56.048 -0.030 0.000 1.264 408 H CB 1.157 30.884 29.762 -0.059 0.000 1.510 408 H HN 0.345 nan 8.280 nan 0.000 0.530 409 R N 2.656 123.209 120.500 0.088 0.000 3.266 409 R HA 0.113 4.454 4.340 0.002 0.000 0.224 409 R C -1.014 175.321 176.300 0.059 0.000 1.525 409 R CA -0.084 56.020 56.100 0.007 0.000 1.364 409 R CB -0.553 29.657 30.300 -0.151 0.000 1.276 409 R HN 0.621 nan 8.270 nan 0.000 0.660 410 H N 1.039 120.107 119.070 -0.003 0.000 2.996 410 H HA 0.164 4.721 4.556 0.002 0.000 0.368 410 H C -0.158 175.164 175.328 -0.010 0.000 1.185 410 H CA -0.670 55.364 56.048 -0.023 0.000 1.160 410 H CB 1.801 31.535 29.762 -0.048 0.000 1.820 410 H HN 0.168 nan 8.280 nan 0.000 0.547 411 K N 1.544 122.064 120.400 0.200 0.000 2.283 411 K HA 0.004 4.324 4.320 0.002 0.000 0.202 411 K C 1.255 177.969 176.600 0.191 0.000 1.048 411 K CA 1.258 57.638 56.287 0.155 0.000 0.948 411 K CB 0.126 32.664 32.500 0.063 0.000 0.742 411 K HN 0.516 nan 8.250 nan 0.000 0.458 412 N N 0.315 119.193 118.700 0.297 0.000 2.422 412 N HA -0.072 4.669 4.740 0.002 0.000 0.181 412 N C -0.285 175.228 175.510 0.004 0.000 1.080 412 N CA -0.034 53.052 53.050 0.061 0.000 0.893 412 N CB 0.265 38.702 38.487 -0.083 0.000 0.973 412 N HN 0.054 nan 8.380 nan 0.000 0.456 413 D N 1.154 121.574 120.400 0.035 0.000 2.422 413 D HA 0.081 4.722 4.640 0.002 0.000 0.227 413 D C 0.304 176.662 176.300 0.096 0.000 1.190 413 D CA -0.150 53.882 54.000 0.052 0.000 0.905 413 D CB 0.400 41.252 40.800 0.086 0.000 1.034 413 D HN -0.068 nan 8.370 nan 0.000 0.507 414 R N 2.891 123.452 120.500 0.102 0.000 2.388 414 R HA 0.020 4.361 4.340 0.002 0.000 0.247 414 R C 0.005 176.398 176.300 0.154 0.000 0.931 414 R CA -0.509 55.654 56.100 0.103 0.000 1.082 414 R CB -1.007 29.339 30.300 0.078 0.000 1.135 414 R HN 0.428 nan 8.270 nan 0.000 0.525 415 Y N 2.406 122.730 120.300 0.040 0.000 2.620 415 Y HA -0.060 4.491 4.550 0.002 0.000 0.330 415 Y C 1.592 177.522 175.900 0.050 0.000 1.186 415 Y CA -0.811 57.320 58.100 0.050 0.000 1.467 415 Y CB 0.655 39.156 38.460 0.068 0.000 1.262 415 Y HN 0.078 nan 8.280 nan 0.000 0.550 416 L N 3.223 124.251 121.223 -0.326 0.000 2.642 416 L HA 0.208 4.549 4.340 0.002 0.000 0.236 416 L C 0.899 177.497 176.870 -0.454 0.000 1.169 416 L CA 0.586 55.227 54.840 -0.331 0.000 0.851 416 L CB -0.951 41.009 42.059 -0.166 0.000 0.968 416 L HN 0.593 nan 8.230 nan 0.000 0.453 417 A N 2.007 124.353 122.820 -0.789 0.000 2.409 417 A HA 0.520 4.841 4.320 0.002 0.000 0.262 417 A C -1.979 175.486 177.584 -0.198 0.000 1.113 417 A CA -1.290 50.485 52.037 -0.437 0.000 0.790 417 A CB -0.337 18.438 19.000 -0.376 0.000 1.046 417 A HN 0.179 nan 8.150 nan 0.000 0.496 418 P HA 0.188 nan 4.420 nan 0.000 0.272 418 P C -0.448 176.835 177.300 -0.029 0.000 1.230 418 P CA -0.144 62.922 63.100 -0.057 0.000 0.788 418 P CB 0.650 32.326 31.700 -0.040 0.000 0.949 419 L N 1.347 122.565 121.223 -0.008 0.000 2.417 419 L HA 0.210 4.551 4.340 0.002 0.000 0.268 419 L C 1.059 177.942 176.870 0.021 0.000 1.158 419 L CA -0.043 54.802 54.840 0.008 0.000 0.819 419 L CB 0.215 42.283 42.059 0.015 0.000 1.112 419 L HN 0.370 nan 8.230 nan 0.000 0.458 420 D N 4.020 124.442 120.400 0.036 0.000 2.359 420 D HA 0.170 4.811 4.640 0.002 0.000 0.230 420 D C -1.661 174.701 176.300 0.104 0.000 1.118 420 D CA -1.806 52.231 54.000 0.061 0.000 0.844 420 D CB 1.798 42.637 40.800 0.064 0.000 1.059 420 D HN 0.247 nan 8.370 nan 0.000 0.493 421 P HA -0.064 nan 4.420 nan 0.000 0.228 421 P C 0.049 177.560 177.300 0.351 0.000 1.151 421 P CA 0.723 63.952 63.100 0.216 0.000 0.770 421 P CB 0.361 32.144 31.700 0.138 0.000 0.786 422 N N -1.905 116.973 118.700 0.298 0.000 2.187 422 N HA 0.182 4.923 4.740 0.002 0.000 0.212 422 N C -0.624 175.143 175.510 0.428 0.000 1.152 422 N CA -0.287 52.980 53.050 0.362 0.000 0.872 422 N CB 0.201 38.809 38.487 0.201 0.000 1.025 422 N HN 0.068 nan 8.380 nan 0.000 0.514 423 F N -0.592 119.377 119.950 0.032 0.000 2.518 423 F HA 0.542 5.070 4.527 0.002 0.000 0.323 423 F C 0.971 176.360 175.800 -0.686 0.000 1.129 423 F CA -0.845 57.045 58.000 -0.183 0.000 0.920 423 F CB 1.561 40.486 39.000 -0.125 0.000 1.160 423 F HN -0.086 nan 8.300 nan 0.000 0.440 424 G N 1.696 109.743 108.800 -1.254 0.000 2.692 424 G HA2 0.366 4.327 3.960 0.002 0.000 0.209 424 G HA3 0.366 4.327 3.960 0.002 0.000 0.209 424 G C 0.924 175.259 174.900 -0.941 0.000 1.166 424 G CA 0.257 44.639 45.100 -1.198 0.000 0.844 424 G HN 1.597 nan 8.290 nan 0.000 0.596 425 G N -1.281 106.806 108.800 -1.189 0.000 2.135 425 G HA2 -0.017 3.944 3.960 0.002 0.000 0.183 425 G HA3 -0.017 3.944 3.960 0.002 0.000 0.183 425 G C -0.251 174.480 174.900 -0.282 0.000 1.004 425 G CA -0.013 44.633 45.100 -0.755 0.000 0.677 425 G HN 1.025 nan 8.290 nan 0.000 0.512 426 V N -0.483 119.281 119.914 -0.250 0.000 2.735 426 V HA 0.981 5.102 4.120 0.002 0.000 0.310 426 V C 0.566 176.612 176.094 -0.081 0.000 1.061 426 V CA -0.065 62.174 62.300 -0.102 0.000 0.913 426 V CB 1.934 33.714 31.823 -0.072 0.000 1.005 426 V HN 1.231 nan 8.190 nan 0.000 0.428 427 G N 3.211 111.961 108.800 -0.083 0.000 2.718 427 G HA2 0.834 4.795 3.960 0.002 0.000 0.295 427 G HA3 0.834 4.795 3.960 0.002 0.000 0.295 427 G C -1.307 173.654 174.900 0.103 0.000 1.421 427 G CA -0.875 44.226 45.100 0.001 0.000 0.902 427 G HN 0.884 nan 8.290 nan 0.000 0.501 431 T N -0.468 114.074 114.554 -0.020 0.000 2.900 431 T HA 0.495 4.846 4.350 0.002 0.000 0.307 431 T C 0.148 174.858 174.700 0.017 0.000 1.065 431 T CA -0.053 62.067 62.100 0.033 0.000 1.105 431 T CB 0.680 69.593 68.868 0.075 0.000 0.979 431 T HN 0.658 nan 8.240 nan 0.000 0.544 432 D N 1.042 121.469 120.400 0.044 0.000 2.425 432 D HA 0.232 4.873 4.640 0.002 0.000 0.274 432 D C 1.418 177.751 176.300 0.055 0.000 1.242 432 D CA -0.701 53.324 54.000 0.041 0.000 1.060 432 D CB -0.339 40.490 40.800 0.049 0.000 1.112 432 D HN 0.386 nan 8.370 nan 0.000 0.561 433 S N -1.071 114.662 115.700 0.054 0.000 2.399 433 S HA -0.125 4.346 4.470 0.002 0.000 0.231 433 S C 0.996 175.633 174.600 0.063 0.000 1.022 433 S CA 1.131 59.361 58.200 0.051 0.000 0.983 433 S CB -0.330 62.896 63.200 0.043 0.000 0.803 433 S HN 0.480 nan 8.310 nan 0.000 0.480 434 D N 0.104 120.568 120.400 0.108 0.000 2.339 434 D HA 0.215 4.856 4.640 0.002 0.000 0.217 434 D C 1.244 177.549 176.300 0.009 0.000 1.050 434 D CA 0.584 54.656 54.000 0.119 0.000 0.856 434 D CB 0.404 41.369 40.800 0.275 0.000 0.922 434 D HN 0.502 nan 8.370 nan 0.000 0.518 435 G N 1.086 109.896 108.800 0.018 0.000 2.132 435 G HA2 -0.282 3.679 3.960 0.002 0.000 0.234 435 G HA3 -0.282 3.679 3.960 0.002 0.000 0.234 435 G C -0.106 174.737 174.900 -0.095 0.000 0.989 435 G CA -0.275 44.794 45.100 -0.052 0.000 0.676 435 G HN 0.295 nan 8.290 nan 0.000 0.522 436 Y N 0.010 120.326 120.300 0.026 0.000 2.301 436 Y HA 0.587 5.138 4.550 0.001 0.000 0.325 436 Y C 0.724 176.633 175.900 0.017 0.000 1.203 436 Y CA -0.157 57.939 58.100 -0.006 0.000 1.255 436 Y CB 0.792 39.212 38.460 -0.067 0.000 1.232 436 Y HN 0.430 nan 8.280 nan 0.000 0.501 437 Y N -0.830 119.528 120.300 0.098 0.000 2.605 437 Y HA 0.843 5.393 4.550 0.001 0.000 0.343 437 Y C -1.016 174.837 175.900 -0.078 0.000 1.036 437 Y CA -1.526 56.532 58.100 -0.069 0.000 1.065 437 Y CB 1.775 40.188 38.460 -0.080 0.000 1.288 437 Y HN 0.456 nan 8.280 nan 0.000 0.481 438 S N 1.161 116.709 115.700 -0.253 0.000 2.543 438 S HA 0.742 5.213 4.470 0.002 0.000 0.273 438 S C -1.836 172.626 174.600 -0.230 0.000 1.152 438 S CA -0.751 57.329 58.200 -0.201 0.000 0.910 438 S CB 0.628 63.772 63.200 -0.094 0.000 1.105 438 S HN 0.678 nan 8.310 nan 0.000 0.465 439 F N 1.017 121.157 119.950 0.315 0.000 2.577 439 F HA 0.687 5.215 4.527 0.001 0.000 0.318 439 F C 0.445 176.391 175.800 0.244 0.000 1.065 439 F CA -0.890 57.296 58.000 0.310 0.000 0.929 439 F CB 2.255 41.442 39.000 0.312 0.000 1.237 439 F HN 0.593 nan 8.300 nan 0.000 0.468 440 R N 1.668 122.422 120.500 0.423 0.000 2.409 440 R HA 0.620 4.961 4.340 0.002 0.000 0.313 440 R C -1.155 175.301 176.300 0.259 0.000 0.953 440 R CA -0.066 56.199 56.100 0.275 0.000 0.849 440 R CB 1.890 32.304 30.300 0.190 0.000 1.171 440 R HN 0.865 nan 8.270 nan 0.000 0.458 441 T N 3.243 117.937 114.554 0.234 0.000 2.671 441 T HA 0.489 4.840 4.350 0.002 0.000 0.300 441 T C -1.049 173.708 174.700 0.095 0.000 1.238 441 T CA -0.728 61.507 62.100 0.224 0.000 1.020 441 T CB 0.920 69.943 68.868 0.259 0.000 1.503 441 T HN 0.540 nan 8.240 nan 0.000 0.497 442 I N 0.085 120.626 120.570 -0.049 0.000 2.498 442 I HA 0.650 4.820 4.170 0.002 0.000 0.301 442 I C -0.035 175.966 176.117 -0.193 0.000 0.984 442 I CA -1.102 60.077 61.300 -0.202 0.000 1.204 442 I CB 1.239 38.978 38.000 -0.435 0.000 1.362 442 I HN 0.515 nan 8.210 nan 0.000 0.471 443 K N 6.403 126.674 120.400 -0.215 0.000 2.412 443 K HA 0.283 4.604 4.320 0.002 0.000 0.284 443 K C -2.212 174.205 176.600 -0.304 0.000 1.046 443 K CA -1.382 54.702 56.287 -0.339 0.000 0.999 443 K CB 0.466 32.686 32.500 -0.467 0.000 0.941 443 K HN 0.469 nan 8.250 nan 0.000 0.474 444 P HA 0.064 nan 4.420 nan 0.000 0.272 444 P C -0.308 176.909 177.300 -0.139 0.000 1.223 444 P CA -0.347 62.658 63.100 -0.158 0.000 0.784 444 P CB 1.018 32.663 31.700 -0.091 0.000 0.923 445 G N 1.797 110.557 108.800 -0.066 0.000 2.437 445 G HA2 0.534 4.495 3.960 0.002 0.000 0.319 445 G HA3 0.534 4.495 3.960 0.002 0.000 0.319 445 G C -2.579 172.393 174.900 0.119 0.000 1.158 445 G CA -1.604 43.502 45.100 0.010 0.000 0.899 445 G HN 0.366 nan 8.290 nan 0.000 0.502 446 P HA 0.238 nan 4.420 nan 0.000 0.274 446 P C -1.461 176.056 177.300 0.362 0.000 1.231 446 P CA 0.014 63.237 63.100 0.204 0.000 0.790 446 P CB 0.723 32.537 31.700 0.189 0.000 0.951 447 Y N -1.040 119.377 120.300 0.196 0.000 2.524 447 Y HA 0.720 5.272 4.550 0.002 0.000 0.347 447 Y C -2.966 172.778 175.900 -0.259 0.000 1.005 447 Y CA -3.296 54.760 58.100 -0.074 0.000 1.025 447 Y CB 1.124 39.517 38.460 -0.111 0.000 1.275 447 Y HN 0.192 nan 8.280 nan 0.000 0.460 448 P HA 0.264 nan 4.420 nan 0.000 0.281 448 P C -1.255 175.962 177.300 -0.138 0.000 1.264 448 P CA 0.006 62.564 63.100 -0.904 0.000 0.824 448 P CB 1.623 32.376 31.700 -1.578 0.000 1.092 449 W N -0.019 121.044 121.300 -0.395 0.000 3.137 449 W HA 0.399 5.059 4.660 0.001 0.000 0.324 449 W C -0.950 175.487 176.519 -0.137 0.000 1.253 449 W CA -1.180 56.070 57.345 -0.158 0.000 1.183 449 W CB 0.367 29.810 29.460 -0.028 0.000 1.424 449 W HN 0.212 nan 8.180 nan 0.000 0.566 450 R N 2.631 123.089 120.500 -0.070 0.000 3.268 450 R HA 0.091 4.432 4.340 0.002 0.000 0.217 450 R C -0.188 175.913 176.300 -0.332 0.000 1.568 450 R CA 0.192 56.175 56.100 -0.194 0.000 1.322 450 R CB -0.080 30.179 30.300 -0.067 0.000 1.280 450 R HN 0.540 nan 8.270 nan 0.000 0.667 451 N N 0.642 118.943 118.700 -0.665 0.000 3.189 451 N HA 0.122 4.863 4.740 0.002 0.000 0.204 451 N C 0.533 175.780 175.510 -0.439 0.000 1.231 451 N CA 0.313 52.946 53.050 -0.695 0.000 1.130 451 N CB 0.306 37.932 38.487 -1.436 0.000 1.393 451 N HN 0.354 nan 8.380 nan 0.000 0.540 452 G N -0.330 108.194 108.800 -0.460 0.000 2.547 452 G HA2 0.341 4.302 3.960 0.002 0.000 0.291 452 G HA3 0.341 4.302 3.960 0.002 0.000 0.291 452 G C -1.840 172.922 174.900 -0.230 0.000 1.211 452 G CA -0.795 44.150 45.100 -0.258 0.000 0.950 452 G HN 0.281 nan 8.290 nan 0.000 0.504 453 P HA -0.014 nan 4.420 nan 0.000 0.223 453 P C 0.574 177.827 177.300 -0.078 0.000 1.151 453 P CA 1.008 64.049 63.100 -0.098 0.000 0.787 453 P CB 0.372 32.041 31.700 -0.052 0.000 0.788 454 N N -0.408 118.259 118.700 -0.056 0.000 2.646 454 N HA 0.076 4.817 4.740 0.002 0.000 0.303 454 N C -1.350 174.204 175.510 0.073 0.000 1.921 454 N CA -0.171 52.911 53.050 0.053 0.000 0.872 454 N CB -0.247 38.328 38.487 0.147 0.000 1.327 454 N HN -0.252 nan 8.380 nan 0.000 0.492 455 D N 0.241 120.534 120.400 -0.178 0.000 2.225 455 D HA 0.291 4.931 4.640 0.002 0.000 0.248 455 D C -0.676 175.543 176.300 -0.136 0.000 1.096 455 D CA 0.214 54.123 54.000 -0.151 0.000 0.863 455 D CB 0.575 41.075 40.800 -0.499 0.000 1.156 455 D HN 0.219 nan 8.370 nan 0.000 0.450 456 W N 2.294 123.699 121.300 0.175 0.000 2.683 456 W HA 0.341 5.002 4.660 0.002 0.000 0.329 456 W C 0.347 176.921 176.519 0.093 0.000 1.037 456 W CA -0.905 56.530 57.345 0.150 0.000 1.232 456 W CB 1.112 30.593 29.460 0.035 0.000 1.390 456 W HN -0.101 nan 8.180 nan 0.000 0.465 457 R N 2.925 123.418 120.500 -0.012 0.000 2.490 457 R HA 0.348 4.689 4.340 0.002 0.000 0.280 457 R C -2.191 174.078 176.300 -0.051 0.000 1.077 457 R CA -2.140 53.791 56.100 -0.281 0.000 1.065 457 R CB -0.006 29.760 30.300 -0.890 0.000 1.003 457 R HN 0.138 nan 8.270 nan 0.000 0.470 458 P HA 0.126 nan 4.420 nan 0.000 0.276 458 P C -0.891 176.573 177.300 0.272 0.000 1.261 458 P CA -0.452 62.741 63.100 0.154 0.000 0.800 458 P CB 0.525 32.308 31.700 0.139 0.000 1.066 459 A N 1.836 124.791 122.820 0.224 0.000 2.491 459 A HA 0.345 4.666 4.320 0.002 0.000 0.261 459 A C 0.222 178.004 177.584 0.329 0.000 1.101 459 A CA 0.485 52.638 52.037 0.193 0.000 0.772 459 A CB -0.941 18.115 19.000 0.093 0.000 1.043 459 A HN 0.729 nan 8.150 nan 0.000 0.501 460 H N 0.139 119.263 119.070 0.090 0.000 3.008 460 H HA 0.705 5.262 4.556 0.002 0.000 0.354 460 H C -1.827 173.373 175.328 -0.214 0.000 1.252 460 H CA -1.201 54.712 56.048 -0.225 0.000 1.117 460 H CB 1.182 30.594 29.762 -0.584 0.000 1.857 460 H HN 0.424 nan 8.280 nan 0.000 0.547 461 I N 2.188 122.585 120.570 -0.288 0.000 2.498 461 I HA 0.195 4.366 4.170 0.002 0.000 0.290 461 I C -0.147 175.764 176.117 -0.342 0.000 1.032 461 I CA -0.688 60.466 61.300 -0.243 0.000 1.073 461 I CB 1.948 39.889 38.000 -0.098 0.000 1.251 461 I HN 0.448 nan 8.210 nan 0.000 0.426 462 H N 5.519 124.253 119.070 -0.559 0.000 2.525 462 H HA 0.389 4.946 4.556 0.002 0.000 0.339 462 H C -1.170 173.654 175.328 -0.839 0.000 1.109 462 H CA 0.157 55.689 56.048 -0.859 0.000 1.352 462 H CB 1.445 30.109 29.762 -1.830 0.000 1.461 462 H HN 0.294 nan 8.280 nan 0.000 0.533 463 F N -0.079 119.579 119.950 -0.486 0.000 2.546 463 F HA 0.450 4.979 4.527 0.002 0.000 0.320 463 F C 0.555 176.328 175.800 -0.045 0.000 1.076 463 F CA -0.623 57.246 58.000 -0.219 0.000 0.928 463 F CB 2.416 41.375 39.000 -0.069 0.000 1.189 463 F HN 0.556 nan 8.300 nan 0.000 0.465 464 G N 3.110 112.049 108.800 0.231 0.000 2.683 464 G HA2 0.673 4.634 3.960 0.002 0.000 0.299 464 G HA3 0.673 4.634 3.960 0.002 0.000 0.299 464 G C -1.808 173.210 174.900 0.196 0.000 1.432 464 G CA -0.446 44.807 45.100 0.254 0.000 0.978 464 G HN 0.396 nan 8.290 nan 0.000 0.513 465 I N 1.899 122.569 120.570 0.167 0.000 2.436 465 I HA 0.270 4.441 4.170 0.002 0.000 0.289 465 I C 1.327 177.513 176.117 0.114 0.000 1.010 465 I CA -0.607 60.770 61.300 0.130 0.000 1.098 465 I CB 2.163 40.227 38.000 0.106 0.000 1.266 465 I HN 0.552 nan 8.210 nan 0.000 0.434 466 S N 4.105 119.881 115.700 0.127 0.000 2.335 466 S HA 0.370 4.841 4.470 0.002 0.000 0.217 466 S C 1.150 175.812 174.600 0.105 0.000 1.032 466 S CA 0.479 58.774 58.200 0.158 0.000 0.985 466 S CB -0.730 62.651 63.200 0.301 0.000 0.896 466 S HN 1.419 nan 8.310 nan 0.000 0.445 467 G N 1.880 110.742 108.800 0.104 0.000 2.760 467 G HA2 -0.129 3.832 3.960 0.002 0.000 0.246 467 G HA3 -0.129 3.832 3.960 0.002 0.000 0.246 467 G C -2.000 172.936 174.900 0.060 0.000 1.359 467 G CA -0.246 44.894 45.100 0.066 0.000 0.861 467 G HN 0.365 nan 8.290 nan 0.000 0.541 468 P HA 0.096 nan 4.420 nan 0.000 0.233 468 P C 0.812 178.121 177.300 0.016 0.000 1.167 468 P CA 1.835 64.988 63.100 0.088 0.000 0.770 468 P CB 0.067 31.897 31.700 0.218 0.000 0.837 469 S N -0.877 114.741 115.700 -0.137 0.000 2.705 469 S HA 0.403 4.874 4.470 0.002 0.000 0.280 469 S C 0.900 175.393 174.600 -0.178 0.000 1.174 469 S CA -0.757 57.322 58.200 -0.202 0.000 0.823 469 S CB 0.462 63.401 63.200 -0.436 0.000 1.162 469 S HN -0.024 nan 8.310 nan 0.000 0.487 470 I N -1.592 118.897 120.570 -0.135 0.000 3.111 470 I HA 0.349 4.520 4.170 0.002 0.000 0.272 470 I C 1.905 177.948 176.117 -0.124 0.000 1.268 470 I CA 0.701 61.951 61.300 -0.084 0.000 1.467 470 I CB -0.474 37.502 38.000 -0.040 0.000 1.087 470 I HN 0.635 nan 8.210 nan 0.000 0.467 471 A N 1.738 124.416 122.820 -0.237 0.000 2.072 471 A HA -0.040 4.281 4.320 0.002 0.000 0.216 471 A C 2.340 179.763 177.584 -0.268 0.000 1.156 471 A CA 1.565 53.451 52.037 -0.250 0.000 0.701 471 A CB -0.880 17.925 19.000 -0.325 0.000 0.816 471 A HN 0.585 nan 8.150 nan 0.000 0.458 472 T N -2.729 111.621 114.554 -0.339 0.000 3.044 472 T HA 0.154 4.505 4.350 0.002 0.000 0.250 472 T C 0.839 175.500 174.700 -0.066 0.000 1.081 472 T CA 0.326 62.305 62.100 -0.201 0.000 1.040 472 T CB -0.288 68.448 68.868 -0.220 0.000 0.962 472 T HN 0.232 nan 8.240 nan 0.000 0.506 473 K N 1.676 122.045 120.400 -0.052 0.000 2.511 473 K HA 0.319 4.640 4.320 0.002 0.000 0.280 473 K C -0.829 175.792 176.600 0.035 0.000 1.008 473 K CA -0.279 56.017 56.287 0.016 0.000 1.050 473 K CB -0.109 32.405 32.500 0.025 0.000 0.889 473 K HN 0.358 nan 8.250 nan 0.000 0.484 474 L N 5.327 126.595 121.223 0.074 0.000 2.472 474 L HA 0.578 4.919 4.340 0.002 0.000 0.260 474 L C -1.573 175.377 176.870 0.134 0.000 0.963 474 L CA -0.506 54.393 54.840 0.098 0.000 0.829 474 L CB 1.695 43.820 42.059 0.111 0.000 1.348 474 L HN 0.751 nan 8.230 nan 0.000 0.408 475 I N 3.282 123.938 120.570 0.143 0.000 2.436 475 I HA 0.560 4.731 4.170 0.002 0.000 0.289 475 I C -0.397 175.808 176.117 0.145 0.000 1.010 475 I CA -0.205 61.200 61.300 0.176 0.000 1.098 475 I CB 2.141 40.272 38.000 0.218 0.000 1.266 475 I HN 0.696 nan 8.210 nan 0.000 0.434 476 T N 4.812 119.441 114.554 0.124 0.000 2.696 476 T HA 0.490 4.841 4.350 0.002 0.000 0.291 476 T C -1.580 173.082 174.700 -0.063 0.000 1.095 476 T CA -0.420 61.717 62.100 0.061 0.000 1.026 476 T CB 2.045 70.972 68.868 0.099 0.000 1.390 476 T HN 0.589 nan 8.240 nan 0.000 0.513 477 Q N 1.088 120.757 119.800 -0.218 0.000 2.347 477 Q HA 0.577 4.918 4.340 0.002 0.000 0.271 477 Q C -1.291 174.240 176.000 -0.782 0.000 1.064 477 Q CA -0.699 54.767 55.803 -0.562 0.000 0.800 477 Q CB 2.882 31.127 28.738 -0.821 0.000 1.304 477 Q HN 0.628 nan 8.270 nan 0.000 0.438 478 L N 2.337 122.983 121.223 -0.962 0.000 2.307 478 L HA 0.541 4.882 4.340 0.002 0.000 0.282 478 L C -1.642 174.480 176.870 -1.248 0.000 1.051 478 L CA -0.431 53.637 54.840 -1.287 0.000 0.804 478 L CB 0.590 41.769 42.059 -1.467 0.000 1.197 478 L HN 0.629 nan 8.230 nan 0.000 0.431 479 Y N 2.997 122.900 120.300 -0.661 0.000 2.562 479 Y HA 0.495 5.046 4.550 0.002 0.000 0.343 479 Y C -0.621 174.911 175.900 -0.613 0.000 1.025 479 Y CA -0.526 57.285 58.100 -0.483 0.000 1.082 479 Y CB 1.772 40.086 38.460 -0.244 0.000 1.264 479 Y HN 0.378 nan 8.280 nan 0.000 0.478 480 F N 0.507 120.431 119.950 -0.043 0.000 2.399 480 F HA 0.254 4.781 4.527 0.001 0.000 0.334 480 F C 0.563 176.372 175.800 0.016 0.000 1.097 480 F CA -0.955 56.963 58.000 -0.137 0.000 1.076 480 F CB 0.865 39.681 39.000 -0.307 0.000 1.162 480 F HN 0.413 nan 8.300 nan 0.000 0.495 481 E N 1.180 121.557 120.200 0.297 0.000 2.529 481 E HA 0.158 4.509 4.350 0.002 0.000 0.259 481 E C 1.114 177.828 176.600 0.190 0.000 0.966 481 E CA 1.029 57.575 56.400 0.243 0.000 0.937 481 E CB 0.294 30.173 29.700 0.298 0.000 0.923 481 E HN 0.930 nan 8.360 nan 0.000 0.468 482 G N 4.202 113.071 108.800 0.116 0.000 2.189 482 G HA2 -0.301 3.660 3.960 0.002 0.000 0.267 482 G HA3 -0.301 3.660 3.960 0.002 0.000 0.267 482 G C 0.139 175.073 174.900 0.058 0.000 0.975 482 G CA 0.392 45.537 45.100 0.076 0.000 0.644 482 G HN 0.711 nan 8.290 nan 0.000 0.537 483 D N 1.227 121.670 120.400 0.072 0.000 2.412 483 D HA 0.209 4.850 4.640 0.002 0.000 0.257 483 D C 0.106 176.411 176.300 0.009 0.000 1.217 483 D CA -0.985 53.045 54.000 0.050 0.000 0.897 483 D CB 1.153 42.008 40.800 0.091 0.000 1.132 483 D HN 0.255 nan 8.370 nan 0.000 0.493 484 P HA -0.073 nan 4.420 nan 0.000 0.230 484 P C 1.559 178.840 177.300 -0.032 0.000 1.158 484 P CA 0.397 63.484 63.100 -0.022 0.000 0.769 484 P CB 0.410 32.094 31.700 -0.028 0.000 0.807 485 L N -1.037 120.171 121.223 -0.026 0.000 2.492 485 L HA 0.026 4.367 4.340 0.002 0.000 0.223 485 L C 2.519 179.353 176.870 -0.060 0.000 1.132 485 L CA 0.305 55.132 54.840 -0.021 0.000 0.850 485 L CB -0.463 41.604 42.059 0.014 0.000 0.966 485 L HN -0.136 nan 8.230 nan 0.000 0.454 486 I N 0.740 121.249 120.570 -0.102 0.000 2.163 486 I HA -0.210 3.961 4.170 0.002 0.000 0.243 486 I C -0.475 175.530 176.117 -0.188 0.000 1.085 486 I CA 1.398 62.568 61.300 -0.215 0.000 1.347 486 I CB -1.257 36.602 38.000 -0.235 0.000 1.044 486 I HN 0.218 nan 8.210 nan 0.000 0.408 487 P HA -0.022 nan 4.420 nan 0.000 0.242 487 P C 1.335 178.594 177.300 -0.069 0.000 1.197 487 P CA 1.151 64.193 63.100 -0.096 0.000 0.765 487 P CB 0.059 31.719 31.700 -0.067 0.000 0.936 488 M N -2.589 116.978 119.600 -0.055 0.000 2.414 488 M HA 0.085 4.566 4.480 0.002 0.000 0.251 488 M C 0.546 176.850 176.300 0.007 0.000 1.116 488 M CA -0.065 55.226 55.300 -0.015 0.000 1.056 488 M CB 0.240 32.846 32.600 0.010 0.000 1.388 488 M HN -0.099 nan 8.290 nan 0.000 0.487 489 C N 2.517 121.799 119.300 -0.030 0.000 2.576 489 C HA 0.202 4.663 4.460 0.002 0.000 0.401 489 C C -1.179 173.803 174.990 -0.013 0.000 1.314 489 C CA -1.441 57.575 59.018 -0.003 0.000 1.855 489 C CB 0.483 28.155 27.740 -0.113 0.000 2.537 489 C HN 0.255 nan 8.230 nan 0.000 0.578 490 P HA -0.061 nan 4.420 nan 0.000 0.218 490 P C 1.384 178.673 177.300 -0.018 0.000 1.149 490 P CA 1.507 64.657 63.100 0.084 0.000 0.817 490 P CB 0.046 31.875 31.700 0.214 0.000 0.785 491 I N -1.543 118.930 120.570 -0.163 0.000 2.394 491 I HA -0.156 4.015 4.170 0.002 0.000 0.251 491 I C 1.999 177.976 176.117 -0.232 0.000 1.136 491 I CA 1.112 62.190 61.300 -0.370 0.000 1.425 491 I CB -0.483 37.160 38.000 -0.596 0.000 1.079 491 I HN -0.159 nan 8.210 nan 0.000 0.425 492 V N 0.714 120.483 119.914 -0.242 0.000 2.407 492 V HA -0.184 3.937 4.120 0.002 0.000 0.245 492 V C 2.063 178.044 176.094 -0.187 0.000 1.041 492 V CA 1.535 63.665 62.300 -0.283 0.000 1.040 492 V CB -0.552 30.999 31.823 -0.454 0.000 0.671 492 V HN 0.347 nan 8.190 nan 0.000 0.455 493 K N 0.931 121.251 120.400 -0.134 0.000 2.525 493 K HA -0.024 4.297 4.320 0.002 0.000 0.192 493 K C 2.074 178.643 176.600 -0.052 0.000 1.029 493 K CA 0.976 57.211 56.287 -0.086 0.000 1.029 493 K CB -0.120 32.348 32.500 -0.054 0.000 0.814 493 K HN 0.629 nan 8.250 nan 0.000 0.503 494 S N 0.363 116.034 115.700 -0.048 0.000 2.481 494 S HA 0.000 4.471 4.470 0.002 0.000 0.231 494 S C 0.818 175.404 174.600 -0.023 0.000 0.996 494 S CA 0.156 58.357 58.200 0.001 0.000 0.942 494 S CB -0.259 62.961 63.200 0.034 0.000 0.768 494 S HN 0.122 nan 8.310 nan 0.000 0.520 495 I N 1.739 122.262 120.570 -0.077 0.000 2.325 495 I HA 0.387 4.558 4.170 0.002 0.000 0.291 495 I C 1.345 177.387 176.117 -0.125 0.000 1.019 495 I CA -0.394 60.830 61.300 -0.125 0.000 1.302 495 I CB 1.461 39.338 38.000 -0.206 0.000 1.401 495 I HN 0.189 nan 8.210 nan 0.000 0.485 496 A N 5.260 128.018 122.820 -0.104 0.000 1.872 496 A HA -0.116 4.205 4.320 0.002 0.000 0.214 496 A C 1.148 178.669 177.584 -0.105 0.000 1.187 496 A CA 0.882 52.873 52.037 -0.076 0.000 0.614 496 A CB -0.458 18.522 19.000 -0.032 0.000 0.826 496 A HN 0.802 nan 8.150 nan 0.000 0.442 497 N N 0.775 119.375 118.700 -0.166 0.000 2.420 497 N HA 0.182 4.923 4.740 0.002 0.000 0.262 497 N C -1.740 173.624 175.510 -0.244 0.000 1.144 497 N CA -1.383 51.554 53.050 -0.187 0.000 0.952 497 N CB 1.223 39.563 38.487 -0.245 0.000 1.081 497 N HN 0.123 nan 8.380 nan 0.000 0.480 498 P HA -0.122 nan 4.420 nan 0.000 0.226 498 P C -0.021 177.203 177.300 -0.128 0.000 1.153 498 P CA 1.188 64.211 63.100 -0.128 0.000 0.777 498 P CB 0.311 31.968 31.700 -0.072 0.000 0.794 499 E N -0.115 120.012 120.200 -0.123 0.000 2.371 499 E HA 0.053 4.404 4.350 0.002 0.000 0.194 499 E C 2.062 178.567 176.600 -0.158 0.000 1.012 499 E CA 0.549 56.928 56.400 -0.034 0.000 0.860 499 E CB -0.180 29.608 29.700 0.148 0.000 0.811 499 E HN 0.224 nan 8.360 nan 0.000 0.502 500 A N 0.766 123.228 122.820 -0.596 0.000 2.021 500 A HA -0.025 4.296 4.320 0.002 0.000 0.216 500 A C 2.334 179.673 177.584 -0.408 0.000 1.163 500 A CA 0.411 51.892 52.037 -0.926 0.000 0.676 500 A CB -0.114 17.896 19.000 -1.649 0.000 0.818 500 A HN 0.085 nan 8.150 nan 0.000 0.453 501 V N 0.112 119.852 119.914 -0.291 0.000 2.515 501 V HA -0.209 3.912 4.120 0.002 0.000 0.250 501 V C 2.549 178.595 176.094 -0.079 0.000 1.058 501 V CA 1.705 63.900 62.300 -0.175 0.000 1.064 501 V CB -0.656 31.060 31.823 -0.179 0.000 0.675 501 V HN 0.502 nan 8.190 nan 0.000 0.461 502 Q N -0.175 119.590 119.800 -0.058 0.000 2.226 502 Q HA -0.219 4.122 4.340 0.002 0.000 0.204 502 Q C 2.199 178.234 176.000 0.057 0.000 0.975 502 Q CA 1.393 57.201 55.803 0.009 0.000 0.866 502 Q CB -0.287 28.464 28.738 0.022 0.000 0.915 502 Q HN 0.677 nan 8.270 nan 0.000 0.440 503 Q N -0.278 119.558 119.800 0.060 0.000 2.369 503 Q HA 0.023 4.364 4.340 0.002 0.000 0.206 503 Q C 1.777 177.880 176.000 0.173 0.000 0.963 503 Q CA 0.411 56.271 55.803 0.095 0.000 0.894 503 Q CB 0.244 29.049 28.738 0.111 0.000 0.965 503 Q HN 0.355 nan 8.270 nan 0.000 0.475 504 L N 0.083 121.412 121.223 0.176 0.000 2.509 504 L HA 0.149 4.490 4.340 0.002 0.000 0.222 504 L C 0.575 177.550 176.870 0.174 0.000 1.123 504 L CA -0.048 54.947 54.840 0.258 0.000 0.856 504 L CB 0.291 42.474 42.059 0.207 0.000 0.985 504 L HN 0.101 nan 8.230 nan 0.000 0.456 505 I N 1.077 121.739 120.570 0.153 0.000 2.337 505 I HA 0.185 4.356 4.170 0.002 0.000 0.291 505 I C 0.679 176.868 176.117 0.121 0.000 1.046 505 I CA -0.308 61.044 61.300 0.086 0.000 1.324 505 I CB 1.084 39.131 38.000 0.079 0.000 1.409 505 I HN -0.027 nan 8.210 nan 0.000 0.494 506 A N 8.078 130.896 122.820 -0.004 0.000 2.388 506 A HA 0.444 4.765 4.320 0.002 0.000 0.257 506 A C -0.073 177.687 177.584 0.293 0.000 1.095 506 A CA -0.531 51.583 52.037 0.129 0.000 0.791 506 A CB 0.382 19.305 19.000 -0.127 0.000 1.029 506 A HN 0.583 nan 8.150 nan 0.000 0.489 507 K N 1.416 122.003 120.400 0.312 0.000 2.123 507 K HA 0.364 4.685 4.320 0.002 0.000 0.259 507 K C -0.731 175.969 176.600 0.167 0.000 0.960 507 K CA -0.881 55.553 56.287 0.247 0.000 0.872 507 K CB 1.858 34.439 32.500 0.136 0.000 1.079 507 K HN 0.574 nan 8.250 nan 0.000 0.440 508 L N 2.247 123.455 121.223 -0.024 0.000 2.477 508 L HA 0.042 4.383 4.340 0.002 0.000 0.272 508 L C -0.282 176.464 176.870 -0.207 0.000 1.157 508 L CA 0.626 55.226 54.840 -0.399 0.000 0.889 508 L CB 0.013 41.910 42.059 -0.270 0.000 1.158 508 L HN 0.423 nan 8.230 nan 0.000 0.473 509 D N 5.202 125.464 120.400 -0.231 0.000 2.464 509 D HA 0.178 4.819 4.640 0.002 0.000 0.243 509 D C 0.768 177.008 176.300 -0.098 0.000 1.104 509 D CA -0.343 53.598 54.000 -0.099 0.000 0.883 509 D CB 0.894 41.673 40.800 -0.035 0.000 1.050 509 D HN 0.492 nan 8.370 nan 0.000 0.524 510 M N 1.700 121.252 119.600 -0.080 0.000 2.319 510 M HA -0.045 4.436 4.480 0.002 0.000 0.265 510 M C 1.262 177.539 176.300 -0.039 0.000 1.068 510 M CA 0.660 55.923 55.300 -0.061 0.000 1.118 510 M CB -0.504 32.067 32.600 -0.049 0.000 1.395 510 M HN 0.362 nan 8.290 nan 0.000 0.435 511 N N 0.450 119.130 118.700 -0.033 0.000 2.381 511 N HA -0.133 4.608 4.740 0.002 0.000 0.182 511 N C 1.033 176.528 175.510 -0.025 0.000 1.025 511 N CA 0.970 54.005 53.050 -0.025 0.000 0.888 511 N CB -0.327 38.148 38.487 -0.020 0.000 0.965 511 N HN 0.363 nan 8.380 nan 0.000 0.438 512 N N 0.242 118.927 118.700 -0.025 0.000 2.254 512 N HA 0.154 4.895 4.740 0.002 0.000 0.190 512 N C -0.328 175.176 175.510 -0.010 0.000 1.107 512 N CA -0.166 52.872 53.050 -0.019 0.000 0.869 512 N CB 0.357 38.836 38.487 -0.013 0.000 0.983 512 N HN 0.133 nan 8.380 nan 0.000 0.487 513 A N 0.323 123.133 122.820 -0.017 0.000 2.425 513 A HA 0.266 4.587 4.320 0.002 0.000 0.249 513 A C -0.131 177.452 177.584 -0.003 0.000 1.084 513 A CA -0.228 51.803 52.037 -0.009 0.000 0.781 513 A CB 0.091 19.076 19.000 -0.025 0.000 1.019 513 A HN 0.210 nan 8.150 nan 0.000 0.490 514 N N 2.611 121.316 118.700 0.008 0.000 2.406 514 N HA 0.335 5.076 4.740 0.002 0.000 0.251 514 N C -2.765 172.748 175.510 0.004 0.000 1.069 514 N CA -1.349 51.706 53.050 0.008 0.000 0.947 514 N CB 0.761 39.259 38.487 0.017 0.000 1.111 514 N HN 0.311 nan 8.380 nan 0.000 0.497 515 P HA 0.006 nan 4.420 nan 0.000 0.262 515 P C 0.411 177.712 177.300 0.001 0.000 1.182 515 P CA 0.216 63.315 63.100 -0.002 0.000 0.761 515 P CB 0.397 32.095 31.700 -0.003 0.000 0.795 516 M N -0.189 119.411 119.600 -0.000 0.000 2.908 516 M HA -0.237 4.244 4.480 0.002 0.000 0.191 516 M C 0.319 176.621 176.300 0.004 0.000 0.619 516 M CA 1.332 56.632 55.300 0.001 0.000 0.709 516 M CB -2.150 30.451 32.600 0.001 0.000 2.554 516 M HN 0.459 nan 8.290 nan 0.000 0.356 517 D N -0.375 120.029 120.400 0.007 0.000 3.106 517 D HA 0.301 4.942 4.640 0.002 0.000 0.216 517 D C 0.216 176.526 176.300 0.016 0.000 1.540 517 D CA 1.522 55.529 54.000 0.012 0.000 1.389 517 D CB 0.727 41.536 40.800 0.016 0.000 1.080 517 D HN 0.570 nan 8.370 nan 0.000 0.270 518 C N 0.608 119.921 119.300 0.022 0.000 3.090 518 C HA 0.808 5.269 4.460 0.002 0.000 0.305 518 C C 0.071 175.080 174.990 0.030 0.000 1.292 518 C CA -1.259 57.779 59.018 0.032 0.000 1.482 518 C CB 0.354 28.124 27.740 0.051 0.000 1.897 518 C HN 0.368 nan 8.230 nan 0.000 0.469 519 L N 1.669 122.916 121.223 0.039 0.000 2.488 519 L HA 0.779 5.120 4.340 0.002 0.000 0.249 519 L C 0.642 177.540 176.870 0.048 0.000 1.151 519 L CA -0.051 54.800 54.840 0.018 0.000 0.806 519 L CB 1.200 43.265 42.059 0.010 0.000 1.261 519 L HN 1.088 nan 8.230 nan 0.000 0.484 520 A N 0.193 122.995 122.820 -0.030 0.000 2.515 520 A HA 0.706 5.027 4.320 0.002 0.000 0.298 520 A C -1.931 175.585 177.584 -0.113 0.000 1.059 520 A CA -0.340 51.714 52.037 0.028 0.000 0.698 520 A CB 1.153 20.169 19.000 0.026 0.000 1.289 520 A HN 0.478 nan 8.150 nan 0.000 0.404 521 Y N 0.147 120.541 120.300 0.157 0.000 2.462 521 Y HA 0.689 5.240 4.550 0.001 0.000 0.346 521 Y C 0.298 176.290 175.900 0.153 0.000 0.976 521 Y CA -0.462 57.742 58.100 0.174 0.000 1.044 521 Y CB 2.207 40.819 38.460 0.252 0.000 1.230 521 Y HN 0.782 nan 8.280 nan 0.000 0.455 522 R N 2.667 123.328 120.500 0.268 0.000 2.393 522 R HA 0.557 4.898 4.340 0.002 0.000 0.310 522 R C -2.214 174.264 176.300 0.296 0.000 0.968 522 R CA -0.538 55.685 56.100 0.205 0.000 0.867 522 R CB 0.438 30.811 30.300 0.122 0.000 1.124 522 R HN 0.536 nan 8.270 nan 0.000 0.450 523 F N 4.278 124.267 119.950 0.064 0.000 2.828 523 F HA 0.390 4.918 4.527 0.001 0.000 0.355 523 F C -1.389 174.452 175.800 0.067 0.000 1.200 523 F CA -1.065 56.951 58.000 0.026 0.000 1.062 523 F CB 1.250 40.223 39.000 -0.045 0.000 1.351 523 F HN 0.538 nan 8.300 nan 0.000 0.504 524 D N 6.569 126.750 120.400 -0.364 0.000 2.177 524 D HA 0.444 5.085 4.640 0.002 0.000 0.247 524 D C -0.138 175.805 176.300 -0.594 0.000 1.063 524 D CA 0.162 53.962 54.000 -0.335 0.000 0.867 524 D CB 2.298 42.990 40.800 -0.180 0.000 1.168 524 D HN 0.403 nan 8.370 nan 0.000 0.445 525 I N 1.362 121.684 120.570 -0.412 0.000 2.404 525 I HA 0.242 4.413 4.170 0.002 0.000 0.293 525 I C -0.310 175.700 176.117 -0.178 0.000 0.992 525 I CA -0.921 60.157 61.300 -0.370 0.000 1.149 525 I CB 1.945 39.772 38.000 -0.287 0.000 1.315 525 I HN -0.081 nan 8.210 nan 0.000 0.446 526 V N 7.146 126.982 119.914 -0.129 0.000 2.357 526 V HA 0.447 4.568 4.120 0.002 0.000 0.284 526 V C 0.136 176.221 176.094 -0.016 0.000 1.018 526 V CA -0.504 61.757 62.300 -0.065 0.000 0.841 526 V CB 1.302 33.087 31.823 -0.064 0.000 0.991 526 V HN 0.507 nan 8.190 nan 0.000 0.437 527 L N 3.724 124.953 121.223 0.009 0.000 2.365 527 L HA 0.619 4.960 4.340 0.002 0.000 0.267 527 L C 0.714 177.622 176.870 0.064 0.000 1.033 527 L CA -1.067 53.801 54.840 0.048 0.000 0.802 527 L CB 1.004 43.097 42.059 0.056 0.000 1.267 527 L HN 0.512 nan 8.230 nan 0.000 0.457 528 R N 0.275 120.833 120.500 0.097 0.000 2.585 528 R HA 0.102 4.443 4.340 0.002 0.000 0.275 528 R C 0.246 176.669 176.300 0.205 0.000 1.018 528 R CA 0.011 56.191 56.100 0.134 0.000 1.072 528 R CB 0.035 30.440 30.300 0.176 0.000 0.953 528 R HN 0.797 nan 8.270 nan 0.000 0.419 529 G N 1.686 110.539 108.800 0.088 0.000 2.432 529 G HA2 -0.030 3.931 3.960 0.002 0.000 0.239 529 G HA3 -0.030 3.931 3.960 0.002 0.000 0.239 529 G C -0.623 174.448 174.900 0.284 0.000 1.291 529 G CA -0.300 44.866 45.100 0.110 0.000 0.863 529 G HN 0.555 nan 8.290 nan 0.000 0.560 530 Q N 0.800 120.770 119.800 0.284 0.000 2.322 530 Q HA 0.536 4.877 4.340 0.002 0.000 0.265 530 Q C 0.033 175.943 176.000 -0.150 0.000 0.985 530 Q CA -0.901 54.819 55.803 -0.139 0.000 0.849 530 Q CB 1.069 29.724 28.738 -0.138 0.000 1.274 530 Q HN 0.767 nan 8.270 nan 0.000 0.449 531 R N 0.194 120.527 120.500 -0.280 0.000 2.837 531 R HA 0.739 5.080 4.340 0.002 0.000 0.271 531 R C -1.072 175.041 176.300 -0.311 0.000 0.993 531 R CA -0.906 55.011 56.100 -0.306 0.000 0.931 531 R CB 0.793 30.946 30.300 -0.245 0.000 1.206 531 R HN 0.374 nan 8.270 nan 0.000 0.474 532 K N 0.637 120.873 120.400 -0.273 0.000 2.237 532 K HA 0.237 4.558 4.320 0.002 0.000 0.270 532 K C 0.232 176.656 176.600 -0.293 0.000 1.015 532 K CA -0.011 56.136 56.287 -0.234 0.000 0.949 532 K CB 0.131 32.529 32.500 -0.171 0.000 0.976 532 K HN 0.769 nan 8.250 nan 0.000 0.472 533 T N 0.311 114.726 114.554 -0.232 0.000 2.916 533 T HA 0.430 4.781 4.350 0.002 0.000 0.303 533 T C -0.011 174.578 174.700 -0.186 0.000 1.025 533 T CA -0.013 61.950 62.100 -0.227 0.000 1.142 533 T CB -0.174 68.620 68.868 -0.123 0.000 0.947 533 T HN 0.991 nan 8.240 nan 0.000 0.544 534 H N 0.095 119.112 119.070 -0.088 0.000 2.865 534 H HA 0.472 5.029 4.556 0.001 0.000 0.362 534 H C -0.299 175.008 175.328 -0.035 0.000 1.114 534 H CA -2.806 53.124 56.048 -0.195 0.000 1.208 534 H CB 0.009 29.636 29.762 -0.226 0.000 1.727 534 H HN 0.620 nan 8.280 nan 0.000 0.534 535 F N -0.944 119.096 119.950 0.150 0.000 3.100 535 F HA -0.248 4.280 4.527 0.001 0.000 0.283 535 F C 0.076 175.917 175.800 0.068 0.000 0.900 535 F CA 1.046 59.092 58.000 0.075 0.000 1.010 535 F CB -1.395 37.622 39.000 0.029 0.000 1.029 535 F HN 0.657 nan 8.300 nan 0.000 0.637 536 E N 0.675 120.970 120.200 0.158 0.000 2.249 536 E HA 0.255 4.605 4.350 0.002 0.000 0.280 536 E C 0.636 177.281 176.600 0.075 0.000 1.016 536 E CA -0.587 55.876 56.400 0.104 0.000 0.830 536 E CB 0.580 30.314 29.700 0.058 0.000 1.081 536 E HN 0.269 nan 8.360 nan 0.000 0.395 537 N N 0.792 119.532 118.700 0.067 0.000 2.741 537 N HA -0.229 4.512 4.740 0.002 0.000 0.250 537 N C -0.415 175.130 175.510 0.059 0.000 1.115 537 N CA 0.996 54.076 53.050 0.050 0.000 0.724 537 N CB -2.037 36.471 38.487 0.034 0.000 1.090 537 N HN 0.712 nan 8.380 nan 0.000 0.558 538 C N 0.000 119.352 119.300 0.086 0.000 2.653 538 C HA 0.000 4.461 4.460 0.002 0.000 0.325 538 C CA 0.000 59.081 59.018 0.105 0.000 1.963 538 C CB 0.000 27.781 27.740 0.068 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568