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 1ykl_1_H DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRCRH KNDRYLAPLD PNFGGVGRCL 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 0.000 177.299 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 302 A N 0.451 123.269 122.820 -0.003 0.000 2.477 302 A HA 0.563 4.884 4.320 0.001 0.000 0.246 302 A C 0.497 178.085 177.584 0.007 0.000 1.078 302 A CA 0.795 52.833 52.037 0.002 0.000 0.770 302 A CB -0.368 18.631 19.000 -0.001 0.000 1.011 302 A HN 0.935 nan 8.150 nan 0.000 0.494 303 Q N 1.435 121.241 119.800 0.011 0.000 2.274 303 Q HA 0.482 4.822 4.340 0.001 0.000 0.260 303 Q C -0.418 175.593 176.000 0.017 0.000 0.974 303 Q CA -0.200 55.608 55.803 0.009 0.000 0.876 303 Q CB 0.931 29.671 28.738 0.002 0.000 1.297 303 Q HN 0.884 nan 8.270 nan 0.000 0.446 304 D N 0.854 121.264 120.400 0.016 0.000 2.545 304 D HA 0.066 4.707 4.640 0.001 0.000 0.227 304 D C 0.445 176.745 176.300 0.001 0.000 1.150 304 D CA 0.388 54.401 54.000 0.022 0.000 1.046 304 D CB -0.131 40.683 40.800 0.022 0.000 1.098 304 D HN 0.664 nan 8.370 nan 0.000 0.502 305 N N -0.040 118.657 118.700 -0.006 0.000 2.250 305 N HA 0.038 4.779 4.740 0.001 0.000 0.190 305 N C -0.544 174.916 175.510 -0.083 0.000 1.116 305 N CA -0.412 52.614 53.050 -0.040 0.000 0.881 305 N CB 0.608 39.072 38.487 -0.038 0.000 1.006 305 N HN 0.054 nan 8.380 nan 0.000 0.491 306 S N -0.294 115.355 115.700 -0.084 0.000 2.600 306 S HA 0.631 5.101 4.470 0.001 0.000 0.300 306 S C -0.550 173.921 174.600 -0.215 0.000 1.087 306 S CA -1.056 57.012 58.200 -0.220 0.000 0.965 306 S CB 2.234 65.202 63.200 -0.386 0.000 1.089 306 S HN -0.002 nan 8.310 nan 0.000 0.496 307 R N 0.108 120.397 120.500 -0.352 0.000 2.873 307 R HA 0.663 5.004 4.340 0.001 0.000 0.264 307 R C -1.580 174.438 176.300 -0.469 0.000 1.026 307 R CA -0.713 55.267 56.100 -0.200 0.000 1.002 307 R CB 0.860 31.087 30.300 -0.122 0.000 1.174 307 R HN 0.639 nan 8.270 nan 0.000 0.488 308 F N -0.455 119.515 119.950 0.032 0.000 2.551 308 F HA 0.339 4.866 4.527 0.001 0.000 0.316 308 F C 0.377 176.204 175.800 0.045 0.000 1.089 308 F CA -1.037 56.993 58.000 0.050 0.000 0.915 308 F CB 1.565 40.588 39.000 0.039 0.000 1.186 308 F HN -0.010 nan 8.300 nan 0.000 0.456 309 V N 4.483 124.497 119.914 0.168 0.000 2.763 309 V HA -0.046 4.075 4.120 0.001 0.000 0.306 309 V C 0.618 176.772 176.094 0.100 0.000 1.059 309 V CA -0.316 62.036 62.300 0.088 0.000 1.138 309 V CB -0.010 31.807 31.823 -0.009 0.000 0.940 309 V HN 0.355 nan 8.190 nan 0.000 0.489 310 I N 4.670 125.285 120.570 0.075 0.000 2.872 310 I HA 0.058 4.228 4.170 0.001 0.000 0.291 310 I C 1.117 177.275 176.117 0.069 0.000 1.216 310 I CA 0.406 61.750 61.300 0.073 0.000 1.424 310 I CB -0.213 37.822 38.000 0.058 0.000 1.351 310 I HN 0.636 nan 8.210 nan 0.000 0.592 311 R N 3.161 123.712 120.500 0.085 0.000 2.594 311 R HA 0.055 4.395 4.340 0.001 0.000 0.272 311 R C -0.149 176.232 176.300 0.135 0.000 1.074 311 R CA -0.500 55.676 56.100 0.127 0.000 1.105 311 R CB 0.391 30.770 30.300 0.132 0.000 1.008 311 R HN 0.452 nan 8.270 nan 0.000 0.472 312 D N 2.070 122.568 120.400 0.163 0.000 2.411 312 D HA 0.061 4.702 4.640 0.001 0.000 0.225 312 D C 0.443 176.901 176.300 0.264 0.000 1.156 312 D CA -0.093 53.990 54.000 0.138 0.000 0.874 312 D CB 0.662 41.486 40.800 0.041 0.000 1.034 312 D HN 0.353 nan 8.370 nan 0.000 0.502 313 R N 2.511 123.134 120.500 0.204 0.000 2.299 313 R HA 0.084 4.425 4.340 0.001 0.000 0.197 313 R C 1.059 177.478 176.300 0.199 0.000 0.971 313 R CA 0.149 56.383 56.100 0.223 0.000 1.030 313 R CB 0.331 30.716 30.300 0.142 0.000 0.932 313 R HN 0.341 nan 8.270 nan 0.000 0.477 314 N N -0.259 118.548 118.700 0.180 0.000 2.424 314 N HA -0.130 4.610 4.740 0.001 0.000 0.178 314 N C 0.907 176.546 175.510 0.214 0.000 1.060 314 N CA 0.572 53.717 53.050 0.158 0.000 0.901 314 N CB 0.162 38.727 38.487 0.130 0.000 0.979 314 N HN 0.415 nan 8.380 nan 0.000 0.451 315 W N 1.856 123.150 121.300 -0.010 0.000 2.539 315 W HA -0.002 4.657 4.660 -0.001 0.000 0.299 315 W C 0.478 176.918 176.519 -0.131 0.000 1.165 315 W CA 0.537 57.825 57.345 -0.096 0.000 1.400 315 W CB -0.231 29.125 29.460 -0.173 0.000 1.123 315 W HN -0.008 nan 8.180 nan 0.000 0.533 316 H N 1.725 120.930 119.070 0.226 0.000 2.913 316 H HA 0.025 4.583 4.556 0.002 0.000 0.365 316 H C -1.775 173.569 175.328 0.026 0.000 1.155 316 H CA -0.423 55.672 56.048 0.078 0.000 1.417 316 H CB -0.443 29.389 29.762 0.116 0.000 1.386 316 H HN -0.058 nan 8.280 nan 0.000 0.614 317 P HA 0.001 nan 4.420 nan 0.000 0.271 317 P C -0.007 177.361 177.300 0.112 0.000 1.216 317 P CA -0.291 62.862 63.100 0.088 0.000 0.776 317 P CB 0.977 32.724 31.700 0.078 0.000 0.881 318 K N 1.984 122.436 120.400 0.087 0.000 2.180 318 K HA 0.224 4.545 4.320 0.001 0.000 0.251 318 K C 1.608 178.254 176.600 0.076 0.000 1.014 318 K CA -0.192 56.143 56.287 0.079 0.000 0.913 318 K CB 0.191 32.728 32.500 0.062 0.000 1.008 318 K HN 0.461 nan 8.250 nan 0.000 0.490 319 A N 1.604 124.460 122.820 0.061 0.000 1.877 319 A HA -0.138 4.183 4.320 0.001 0.000 0.216 319 A C 0.794 178.404 177.584 0.043 0.000 1.186 319 A CA 1.163 53.231 52.037 0.051 0.000 0.620 319 A CB -0.226 18.794 19.000 0.034 0.000 0.822 319 A HN 0.431 nan 8.150 nan 0.000 0.443 320 L N 1.707 122.951 121.223 0.036 0.000 2.255 320 L HA 0.492 4.832 4.340 0.001 0.000 0.289 320 L C -0.346 176.548 176.870 0.040 0.000 1.046 320 L CA 0.597 55.451 54.840 0.024 0.000 0.816 320 L CB 0.899 42.968 42.059 0.015 0.000 1.197 320 L HN 0.246 nan 8.230 nan 0.000 0.427 321 T N 2.763 117.349 114.554 0.053 0.000 3.077 321 T HA 0.394 4.745 4.350 0.001 0.000 0.359 321 T C -2.153 172.593 174.700 0.076 0.000 1.108 321 T CA -1.341 60.806 62.100 0.080 0.000 1.170 321 T CB 1.025 69.972 68.868 0.132 0.000 1.045 321 T HN 0.373 nan 8.240 nan 0.000 0.505 322 P HA -0.094 nan 4.420 nan 0.000 0.217 322 P C 1.047 178.374 177.300 0.046 0.000 1.148 322 P CA 0.994 64.110 63.100 0.027 0.000 0.828 322 P CB 0.110 31.817 31.700 0.012 0.000 0.783 323 D N -2.267 118.174 120.400 0.069 0.000 2.265 323 D HA -0.161 4.480 4.640 0.001 0.000 0.208 323 D C 0.511 176.900 176.300 0.148 0.000 0.977 323 D CA 0.951 54.994 54.000 0.072 0.000 0.871 323 D CB -0.634 40.200 40.800 0.057 0.000 0.925 323 D HN 0.226 nan 8.370 nan 0.000 0.485 324 Y N 2.480 122.810 120.300 0.050 0.000 2.650 324 Y HA 0.160 4.711 4.550 0.001 0.000 0.343 324 Y C 1.108 177.051 175.900 0.073 0.000 1.078 324 Y CA -1.093 57.077 58.100 0.118 0.000 1.356 324 Y CB -0.167 38.381 38.460 0.146 0.000 1.204 324 Y HN -0.250 nan 8.280 nan 0.000 0.508 325 K N 1.803 122.236 120.400 0.056 0.000 2.020 325 K HA -0.168 4.153 4.320 0.001 0.000 0.212 325 K C 1.581 178.081 176.600 -0.167 0.000 1.050 325 K CA 2.231 58.484 56.287 -0.058 0.000 0.929 325 K CB -0.121 32.349 32.500 -0.049 0.000 0.714 325 K HN 0.540 nan 8.250 nan 0.000 0.443 326 T N 1.143 115.549 114.554 -0.247 0.000 2.869 326 T HA -0.141 4.210 4.350 0.001 0.000 0.270 326 T C 1.952 176.409 174.700 -0.406 0.000 1.082 326 T CA 1.657 63.579 62.100 -0.296 0.000 1.123 326 T CB -0.299 68.453 68.868 -0.194 0.000 0.856 326 T HN 0.402 nan 8.240 nan 0.000 0.499 327 S N 0.806 116.151 115.700 -0.591 0.000 2.515 327 S HA 0.055 4.525 4.470 0.001 0.000 0.231 327 S C 1.919 176.430 174.600 -0.148 0.000 0.987 327 S CA 0.269 58.265 58.200 -0.339 0.000 0.936 327 S CB -0.736 62.312 63.200 -0.254 0.000 0.766 327 S HN 0.545 nan 8.310 nan 0.000 0.528 328 I N 1.432 121.929 120.570 -0.121 0.000 2.353 328 I HA -0.035 4.136 4.170 0.001 0.000 0.248 328 I C 2.759 178.844 176.117 -0.053 0.000 1.119 328 I CA 1.266 62.527 61.300 -0.066 0.000 1.417 328 I CB -0.386 37.582 38.000 -0.054 0.000 1.078 328 I HN 0.471 nan 8.210 nan 0.000 0.421 329 A N 0.233 123.016 122.820 -0.062 0.000 2.238 329 A HA 0.134 4.455 4.320 0.001 0.000 0.210 329 A C 1.714 179.275 177.584 -0.037 0.000 1.179 329 A CA 0.117 52.129 52.037 -0.042 0.000 0.827 329 A CB -0.141 18.837 19.000 -0.037 0.000 0.856 329 A HN 0.300 nan 8.150 nan 0.000 0.488 330 R N 0.540 121.009 120.500 -0.051 0.000 2.652 330 R HA 0.172 4.513 4.340 0.001 0.000 0.372 330 R C -0.500 175.785 176.300 -0.026 0.000 1.104 330 R CA 0.351 56.429 56.100 -0.037 0.000 1.072 330 R CB 0.498 30.771 30.300 -0.044 0.000 1.367 330 R HN 0.455 nan 8.270 nan 0.000 0.577 331 S N 0.584 116.271 115.700 -0.023 0.000 2.482 331 S HA 0.594 5.065 4.470 0.001 0.000 0.303 331 S C -2.286 172.313 174.600 -0.002 0.000 1.091 331 S CA -1.546 56.649 58.200 -0.008 0.000 1.057 331 S CB 2.027 65.223 63.200 -0.007 0.000 1.031 331 S HN -0.064 nan 8.310 nan 0.000 0.485 332 P HA 0.405 nan 4.420 nan 0.000 0.274 332 P C -0.036 177.268 177.300 0.006 0.000 1.231 332 P CA -0.685 62.418 63.100 0.005 0.000 0.790 332 P CB 0.745 32.450 31.700 0.008 0.000 0.951 333 R N -0.273 120.230 120.500 0.005 0.000 2.308 333 R HA 0.136 4.476 4.340 0.001 0.000 0.202 333 R C 0.712 177.017 176.300 0.008 0.000 0.898 333 R CA 0.200 56.304 56.100 0.006 0.000 1.046 333 R CB 0.223 30.526 30.300 0.004 0.000 1.026 333 R HN 0.555 nan 8.270 nan 0.000 0.512 334 Q N 0.527 120.332 119.800 0.008 0.000 2.249 334 Q HA 0.444 4.785 4.340 0.001 0.000 0.226 334 Q C -0.210 175.798 176.000 0.013 0.000 0.983 334 Q CA -0.340 55.469 55.803 0.010 0.000 0.930 334 Q CB 0.945 29.689 28.738 0.009 0.000 1.193 334 Q HN 0.050 nan 8.270 nan 0.000 0.508 335 A N 1.304 124.133 122.820 0.014 0.000 2.371 335 A HA 0.407 4.728 4.320 0.001 0.000 0.257 335 A C 0.176 177.770 177.584 0.016 0.000 1.089 335 A CA -0.460 51.587 52.037 0.017 0.000 0.794 335 A CB 0.052 19.062 19.000 0.017 0.000 1.029 335 A HN 0.635 nan 8.150 nan 0.000 0.488 336 L N 1.080 122.314 121.223 0.018 0.000 2.473 336 L HA 0.232 4.573 4.340 0.001 0.000 0.265 336 L C -0.190 176.691 176.870 0.017 0.000 1.243 336 L CA -0.358 54.492 54.840 0.017 0.000 0.822 336 L CB 0.096 42.166 42.059 0.019 0.000 1.101 336 L HN 0.384 nan 8.230 nan 0.000 0.507 337 V N 0.547 120.471 119.914 0.016 0.000 2.384 337 V HA 0.197 4.317 4.120 0.001 0.000 0.287 337 V C 0.016 176.121 176.094 0.019 0.000 1.020 337 V CA -0.478 61.833 62.300 0.017 0.000 0.850 337 V CB 1.540 33.372 31.823 0.015 0.000 0.987 337 V HN 0.757 nan 8.190 nan 0.000 0.436 338 S N 6.437 122.149 115.700 0.022 0.000 2.505 338 S HA 0.614 5.085 4.470 0.001 0.000 0.276 338 S C -0.139 174.476 174.600 0.024 0.000 1.274 338 S CA -0.246 57.968 58.200 0.025 0.000 1.053 338 S CB 0.228 63.444 63.200 0.028 0.000 0.919 338 S HN 0.679 nan 8.310 nan 0.000 0.490 339 I N 0.802 121.387 120.570 0.026 0.000 2.647 339 I HA 0.645 4.816 4.170 0.001 0.000 0.295 339 I C -2.464 173.672 176.117 0.032 0.000 1.078 339 I CA -2.613 58.703 61.300 0.026 0.000 1.048 339 I CB 1.473 39.486 38.000 0.022 0.000 1.239 339 I HN 0.336 nan 8.210 nan 0.000 0.421 340 P HA 0.129 nan 4.420 nan 0.000 0.270 340 P C -1.034 176.293 177.300 0.045 0.000 1.223 340 P CA -0.094 63.030 63.100 0.040 0.000 0.785 340 P CB 0.645 32.367 31.700 0.037 0.000 0.923 341 Q N 0.599 120.433 119.800 0.058 0.000 2.293 341 Q HA 0.299 4.639 4.340 0.001 0.000 0.263 341 Q C 0.516 176.552 176.000 0.060 0.000 1.002 341 Q CA -0.099 55.746 55.803 0.071 0.000 0.910 341 Q CB 0.594 29.398 28.738 0.109 0.000 1.185 341 Q HN 0.602 nan 8.270 nan 0.000 0.401 342 S N 1.640 117.371 115.700 0.051 0.000 2.798 342 S HA 0.377 4.848 4.470 0.001 0.000 0.312 342 S C 0.873 175.502 174.600 0.048 0.000 1.122 342 S CA -0.874 57.351 58.200 0.043 0.000 0.949 342 S CB 0.541 63.759 63.200 0.030 0.000 1.235 342 S HN 0.756 nan 8.310 nan 0.000 0.552 343 I N 0.959 121.551 120.570 0.037 0.000 2.423 343 I HA -0.177 3.994 4.170 0.001 0.000 0.254 343 I C 2.171 178.305 176.117 0.028 0.000 1.151 343 I CA 1.372 62.692 61.300 0.035 0.000 1.421 343 I CB -0.349 37.665 38.000 0.023 0.000 1.079 343 I HN 0.739 nan 8.210 nan 0.000 0.431 344 S N 0.268 115.981 115.700 0.021 0.000 2.399 344 S HA -0.187 4.284 4.470 0.001 0.000 0.231 344 S C 1.669 176.272 174.600 0.006 0.000 1.022 344 S CA 1.569 59.776 58.200 0.012 0.000 0.983 344 S CB -0.094 63.113 63.200 0.011 0.000 0.803 344 S HN 0.523 nan 8.310 nan 0.000 0.480 345 E N -0.080 120.129 120.200 0.014 0.000 2.166 345 E HA 0.018 4.369 4.350 0.001 0.000 0.192 345 E C 2.080 178.674 176.600 -0.010 0.000 0.967 345 E CA 1.084 57.485 56.400 0.001 0.000 0.840 345 E CB -0.071 29.641 29.700 0.020 0.000 0.795 345 E HN 0.557 nan 8.360 nan 0.000 0.470 346 T N -1.317 113.283 114.554 0.077 0.000 3.169 346 T HA 0.073 4.424 4.350 0.001 0.000 0.250 346 T C 0.633 175.422 174.700 0.149 0.000 1.111 346 T CA 0.166 62.389 62.100 0.207 0.000 1.010 346 T CB -0.410 68.654 68.868 0.327 0.000 0.984 346 T HN 0.090 nan 8.240 nan 0.000 0.537 347 T N -1.903 112.678 114.554 0.045 0.000 2.924 347 T HA 0.808 5.159 4.350 0.001 0.000 0.291 347 T C -0.051 174.638 174.700 -0.019 0.000 1.045 347 T CA -0.568 61.548 62.100 0.028 0.000 1.015 347 T CB 1.998 70.876 68.868 0.017 0.000 1.103 347 T HN 0.475 nan 8.240 nan 0.000 0.496 348 G N 0.713 109.497 108.800 -0.027 0.000 2.559 348 G HA2 0.677 4.638 3.960 0.001 0.000 0.291 348 G HA3 0.677 4.638 3.960 0.001 0.000 0.291 348 G C -3.102 171.740 174.900 -0.097 0.000 1.424 348 G CA -1.183 43.888 45.100 -0.048 0.000 0.786 348 G HN 0.783 nan 8.290 nan 0.000 0.485 349 P HA 0.237 nan 4.420 nan 0.000 0.271 349 P C -1.085 175.920 177.300 -0.492 0.000 1.218 349 P CA -0.329 62.517 63.100 -0.424 0.000 0.780 349 P CB 1.234 32.560 31.700 -0.624 0.000 0.901 350 N N 1.605 120.006 118.700 -0.498 0.000 2.407 350 N HA 0.204 4.945 4.740 0.001 0.000 0.277 350 N C -0.868 174.390 175.510 -0.420 0.000 0.995 350 N CA -0.701 52.174 53.050 -0.291 0.000 0.903 350 N CB 0.363 38.774 38.487 -0.126 0.000 1.218 350 N HN 0.206 nan 8.380 nan 0.000 0.487 351 F N 1.473 121.441 119.950 0.030 0.000 2.639 351 F HA 0.226 4.753 4.527 0.001 0.000 0.300 351 F C 1.996 177.810 175.800 0.023 0.000 1.109 351 F CA -0.325 57.697 58.000 0.038 0.000 1.335 351 F CB 0.374 39.440 39.000 0.109 0.000 1.014 351 F HN 0.442 nan 8.300 nan 0.000 0.537 352 S N -0.487 115.228 115.700 0.024 0.000 2.407 352 S HA -0.265 4.206 4.470 0.001 0.000 0.235 352 S C 1.166 175.611 174.600 -0.258 0.000 1.036 352 S CA 1.635 59.738 58.200 -0.162 0.000 1.013 352 S CB -0.468 62.466 63.200 -0.444 0.000 0.820 352 S HN 0.571 nan 8.310 nan 0.000 0.476 353 H N -0.832 118.292 119.070 0.091 0.000 2.505 353 H HA 0.380 4.936 4.556 0.001 0.000 0.289 353 H C -0.187 175.124 175.328 -0.028 0.000 1.052 353 H CA -0.615 55.456 56.048 0.038 0.000 1.156 353 H CB 0.158 29.930 29.762 0.017 0.000 1.507 353 H HN 0.156 nan 8.280 nan 0.000 0.548 354 L N 1.604 122.804 121.223 -0.039 0.000 2.416 354 L HA 0.242 4.583 4.340 0.001 0.000 0.272 354 L C 0.903 177.458 176.870 -0.524 0.000 1.161 354 L CA -0.005 54.659 54.840 -0.293 0.000 0.845 354 L CB 0.649 42.468 42.059 -0.400 0.000 1.119 354 L HN 0.227 nan 8.230 nan 0.000 0.464 355 G N 4.770 113.365 108.800 -0.342 0.000 2.394 355 G HA2 0.322 4.283 3.960 0.001 0.000 0.298 355 G HA3 0.322 4.283 3.960 0.001 0.000 0.298 355 G C -0.723 174.016 174.900 -0.269 0.000 1.087 355 G CA -0.351 44.625 45.100 -0.206 0.000 1.035 355 G HN 0.390 nan 8.290 nan 0.000 0.420 356 F N 1.567 121.542 119.950 0.042 0.000 2.385 356 F HA 0.527 5.054 4.527 0.001 0.000 0.336 356 F C 1.218 177.034 175.800 0.027 0.000 1.100 356 F CA -0.388 57.634 58.000 0.037 0.000 1.116 356 F CB 1.600 40.622 39.000 0.036 0.000 1.166 356 F HN 0.536 nan 8.300 nan 0.000 0.511 357 G N 0.560 109.508 108.800 0.247 0.000 2.606 357 G HA2 0.395 4.355 3.960 0.001 0.000 0.252 357 G HA3 0.395 4.355 3.960 0.001 0.000 0.252 357 G C 0.666 175.624 174.900 0.097 0.000 1.206 357 G CA -0.115 45.060 45.100 0.124 0.000 0.861 357 G HN 0.902 nan 8.290 nan 0.000 0.561 358 A N -0.005 122.777 122.820 -0.062 0.000 2.014 358 A HA 0.018 4.339 4.320 0.001 0.000 0.218 358 A C 1.423 178.957 177.584 -0.083 0.000 1.163 358 A CA 1.008 52.961 52.037 -0.139 0.000 0.652 358 A CB -0.220 18.604 19.000 -0.294 0.000 0.808 358 A HN 0.616 nan 8.150 nan 0.000 0.449 359 H N -0.572 118.599 119.070 0.169 0.000 2.469 359 H HA 0.177 4.734 4.556 0.001 0.000 0.286 359 H C 0.042 175.444 175.328 0.125 0.000 1.106 359 H CA -0.309 55.806 56.048 0.111 0.000 1.055 359 H CB 0.051 29.846 29.762 0.055 0.000 1.618 359 H HN 0.377 nan 8.280 nan 0.000 0.559 360 D N -0.092 120.501 120.400 0.322 0.000 2.269 360 D HA -0.094 4.546 4.640 0.001 0.000 0.208 360 D C 1.669 178.164 176.300 0.324 0.000 0.963 360 D CA 0.965 55.139 54.000 0.290 0.000 0.864 360 D CB 0.029 41.016 40.800 0.311 0.000 0.936 360 D HN 0.755 nan 8.370 nan 0.000 0.505 361 H N -2.665 116.523 119.070 0.197 0.000 2.586 361 H HA 0.268 4.824 4.556 0.001 0.000 0.273 361 H C -0.288 175.215 175.328 0.292 0.000 0.997 361 H CA -0.404 55.789 56.048 0.242 0.000 1.177 361 H CB 0.426 30.139 29.762 -0.081 0.000 1.471 361 H HN -0.210 nan 8.280 nan 0.000 0.538 362 D N 1.188 121.411 120.400 -0.294 0.000 2.446 362 D HA 0.091 4.732 4.640 0.001 0.000 0.251 362 D C 0.157 176.463 176.300 0.009 0.000 1.137 362 D CA -0.579 53.311 54.000 -0.184 0.000 0.890 362 D CB 1.218 41.845 40.800 -0.288 0.000 1.071 362 D HN 0.218 nan 8.370 nan 0.000 0.528 363 L N 3.401 124.680 121.223 0.093 0.000 2.599 363 L HA 0.057 4.398 4.340 0.001 0.000 0.230 363 L C 1.970 178.942 176.870 0.170 0.000 1.141 363 L CA 0.318 55.215 54.840 0.094 0.000 0.877 363 L CB -0.164 41.964 42.059 0.114 0.000 1.009 363 L HN 0.413 nan 8.230 nan 0.000 0.447 364 L N -1.188 120.116 121.223 0.135 0.000 2.179 364 L HA -0.052 4.288 4.340 0.001 0.000 0.208 364 L C 1.913 178.821 176.870 0.064 0.000 1.096 364 L CA 1.748 56.663 54.840 0.125 0.000 0.779 364 L CB -0.267 41.834 42.059 0.071 0.000 0.922 364 L HN 0.217 nan 8.230 nan 0.000 0.443 365 L N -1.056 120.156 121.223 -0.018 0.000 2.575 365 L HA 0.108 4.449 4.340 0.001 0.000 0.228 365 L C 1.612 178.479 176.870 -0.006 0.000 1.075 365 L CA 0.242 55.032 54.840 -0.084 0.000 0.867 365 L CB -0.402 41.454 42.059 -0.338 0.000 1.097 365 L HN 0.301 nan 8.230 nan 0.000 0.485 366 N N 0.371 119.112 118.700 0.067 0.000 2.609 366 N HA -0.211 4.529 4.740 0.001 0.000 0.190 366 N C 1.250 176.857 175.510 0.161 0.000 1.157 366 N CA 1.021 54.151 53.050 0.132 0.000 0.918 366 N CB -0.222 38.350 38.487 0.143 0.000 0.978 366 N HN 0.360 nan 8.380 nan 0.000 0.448 367 F N 0.961 120.888 119.950 -0.038 0.000 2.490 367 F HA 0.314 4.842 4.527 0.001 0.000 0.280 367 F C 0.310 176.103 175.800 -0.013 0.000 1.030 367 F CA -0.269 57.700 58.000 -0.051 0.000 1.367 367 F CB -0.317 38.615 39.000 -0.113 0.000 1.131 367 F HN 0.091 nan 8.300 nan 0.000 0.632 368 N N 2.066 120.828 118.700 0.103 0.000 2.678 368 N HA -0.284 4.457 4.740 0.001 0.000 0.324 368 N C -0.804 174.653 175.510 -0.088 0.000 1.360 368 N CA 0.740 53.805 53.050 0.026 0.000 1.397 368 N CB -0.211 38.294 38.487 0.030 0.000 0.956 368 N HN 0.474 nan 8.380 nan 0.000 0.583 369 N N 2.444 121.130 118.700 -0.023 0.000 2.588 369 N HA 0.194 4.935 4.740 0.001 0.000 0.298 369 N C 0.350 175.863 175.510 0.006 0.000 1.718 369 N CA 0.569 53.596 53.050 -0.039 0.000 0.888 369 N CB 0.616 39.073 38.487 -0.050 0.000 1.389 369 N HN 0.831 nan 8.380 nan 0.000 0.491 370 G N -0.306 108.499 108.800 0.008 0.000 2.131 370 G HA2 -0.087 3.874 3.960 0.001 0.000 0.201 370 G HA3 -0.087 3.874 3.960 0.001 0.000 0.201 370 G C 0.243 175.159 174.900 0.027 0.000 1.000 370 G CA -0.140 44.968 45.100 0.014 0.000 0.680 370 G HN 0.718 nan 8.290 nan 0.000 0.514 371 G N -1.677 107.147 108.800 0.040 0.000 2.428 371 G HA2 0.621 4.582 3.960 0.001 0.000 0.304 371 G HA3 0.621 4.582 3.960 0.001 0.000 0.304 371 G C -1.839 173.098 174.900 0.060 0.000 1.303 371 G CA -0.600 44.527 45.100 0.045 0.000 0.825 371 G HN 0.805 nan 8.290 nan 0.000 0.484 372 L N 1.752 123.008 121.223 0.055 0.000 2.334 372 L HA 0.662 5.002 4.340 0.001 0.000 0.275 372 L C -1.841 175.073 176.870 0.074 0.000 1.036 372 L CA -2.176 52.701 54.840 0.061 0.000 0.807 372 L CB 1.216 43.297 42.059 0.037 0.000 1.231 372 L HN 0.312 nan 8.230 nan 0.000 0.438 373 P HA 0.247 nan 4.420 nan 0.000 0.274 373 P C -0.687 176.604 177.300 -0.014 0.000 1.237 373 P CA -0.467 62.676 63.100 0.073 0.000 0.793 373 P CB 0.663 32.436 31.700 0.122 0.000 0.977 374 I N 0.810 121.350 120.570 -0.049 0.000 2.395 374 I HA 0.599 4.770 4.170 0.001 0.000 0.289 374 I C 1.246 177.284 176.117 -0.131 0.000 1.023 374 I CA 0.517 61.779 61.300 -0.065 0.000 1.350 374 I CB -0.184 37.787 38.000 -0.049 0.000 1.409 374 I HN 0.722 nan 8.210 nan 0.000 0.507 375 G N 6.287 115.021 108.800 -0.110 0.000 2.357 375 G HA2 0.020 3.981 3.960 0.001 0.000 0.289 375 G HA3 0.020 3.981 3.960 0.001 0.000 0.289 375 G C -1.339 173.503 174.900 -0.097 0.000 1.302 375 G CA -0.951 44.071 45.100 -0.130 0.000 0.936 375 G HN 0.496 nan 8.290 nan 0.000 0.513 376 E N 0.498 120.639 120.200 -0.097 0.000 2.229 376 E HA 0.444 4.795 4.350 0.001 0.000 0.283 376 E C 0.067 176.648 176.600 -0.032 0.000 1.030 376 E CA -0.404 55.965 56.400 -0.052 0.000 0.836 376 E CB 1.282 30.955 29.700 -0.045 0.000 1.068 376 E HN 0.406 nan 8.360 nan 0.000 0.401 377 R N 3.293 123.793 120.500 -0.000 0.000 2.296 377 R HA 0.304 4.645 4.340 0.001 0.000 0.323 377 R C 0.087 176.430 176.300 0.073 0.000 1.067 377 R CA 0.023 56.141 56.100 0.030 0.000 0.946 377 R CB -0.049 30.268 30.300 0.028 0.000 0.991 377 R HN 0.541 nan 8.270 nan 0.000 0.448 378 I N -0.796 119.842 120.570 0.113 0.000 2.865 378 I HA 0.517 4.687 4.170 0.001 0.000 0.302 378 I C -0.775 175.467 176.117 0.208 0.000 1.140 378 I CA -1.411 60.001 61.300 0.186 0.000 1.021 378 I CB 1.820 40.008 38.000 0.314 0.000 1.233 378 I HN 0.206 nan 8.210 nan 0.000 0.427 379 I N 4.509 125.205 120.570 0.211 0.000 2.385 379 I HA 0.439 4.610 4.170 0.001 0.000 0.294 379 I C -0.056 176.243 176.117 0.303 0.000 0.988 379 I CA -0.982 60.448 61.300 0.217 0.000 1.265 379 I CB 1.594 39.681 38.000 0.145 0.000 1.388 379 I HN 0.357 nan 8.210 nan 0.000 0.480 380 V N 5.690 125.827 119.914 0.372 0.000 2.378 380 V HA 0.842 4.963 4.120 0.001 0.000 0.288 380 V C 0.093 176.427 176.094 0.401 0.000 1.016 380 V CA -0.453 62.112 62.300 0.440 0.000 0.840 380 V CB 1.370 33.514 31.823 0.535 0.000 0.994 380 V HN 0.931 nan 8.190 nan 0.000 0.431 381 A N 3.617 126.541 122.820 0.173 0.000 2.556 381 A HA 1.067 5.388 4.320 0.001 0.000 0.294 381 A C -0.134 177.283 177.584 -0.279 0.000 1.091 381 A CA -0.017 51.899 52.037 -0.203 0.000 0.704 381 A CB 2.248 21.199 19.000 -0.083 0.000 1.300 381 A HN 1.466 nan 8.150 nan 0.000 0.406 382 G N -0.200 108.246 108.800 -0.589 0.000 2.341 382 G HA2 0.552 4.513 3.960 0.001 0.000 0.299 382 G HA3 0.552 4.513 3.960 0.001 0.000 0.299 382 G C -1.600 173.192 174.900 -0.180 0.000 1.274 382 G CA -0.652 44.317 45.100 -0.218 0.000 0.853 382 G HN 0.785 nan 8.290 nan 0.000 0.493 383 R N -0.816 119.606 120.500 -0.130 0.000 2.750 383 R HA 0.672 5.013 4.340 0.001 0.000 0.281 383 R C -1.401 174.838 176.300 -0.102 0.000 0.972 383 R CA -0.608 55.289 56.100 -0.340 0.000 0.912 383 R CB 2.330 32.296 30.300 -0.557 0.000 1.187 383 R HN 0.365 nan 8.270 nan 0.000 0.464 384 V N 5.286 125.155 119.914 -0.075 0.000 2.328 384 V HA 0.327 4.448 4.120 0.001 0.000 0.278 384 V C -0.102 175.957 176.094 -0.058 0.000 1.021 384 V CA -0.525 61.764 62.300 -0.019 0.000 0.838 384 V CB 1.234 33.087 31.823 0.050 0.000 0.999 384 V HN 0.562 nan 8.190 nan 0.000 0.447 385 V N 1.901 121.782 119.914 -0.055 0.000 2.960 385 V HA 0.836 4.956 4.120 0.001 0.000 0.315 385 V C -0.497 175.597 176.094 0.000 0.000 1.087 385 V CA -0.860 61.420 62.300 -0.033 0.000 0.982 385 V CB 2.220 34.012 31.823 -0.052 0.000 1.039 385 V HN 0.754 nan 8.190 nan 0.000 0.437 386 D N 1.421 121.842 120.400 0.034 0.000 2.466 386 D HA 0.234 4.874 4.640 0.001 0.000 0.262 386 D C 0.784 177.075 176.300 -0.014 0.000 1.177 386 D CA -0.552 53.478 54.000 0.050 0.000 1.035 386 D CB 0.916 41.794 40.800 0.130 0.000 1.105 386 D HN 0.628 nan 8.370 nan 0.000 0.551 387 Q N -1.165 118.575 119.800 -0.100 0.000 2.368 387 Q HA -0.170 4.171 4.340 0.001 0.000 0.210 387 Q C 0.904 176.736 176.000 -0.281 0.000 0.982 387 Q CA 1.227 56.892 55.803 -0.229 0.000 0.884 387 Q CB -0.350 28.185 28.738 -0.339 0.000 0.933 387 Q HN 0.552 nan 8.270 nan 0.000 0.460 388 Y N -0.976 119.310 120.300 -0.023 0.000 2.466 388 Y HA 0.162 4.713 4.550 0.001 0.000 0.272 388 Y C 1.519 177.404 175.900 -0.025 0.000 1.169 388 Y CA 0.245 58.330 58.100 -0.025 0.000 1.285 388 Y CB 0.742 39.187 38.460 -0.026 0.000 1.078 388 Y HN 0.184 nan 8.280 nan 0.000 0.523 389 G N 0.897 109.743 108.800 0.077 0.000 2.136 389 G HA2 -0.297 3.663 3.960 0.001 0.000 0.242 389 G HA3 -0.297 3.663 3.960 0.001 0.000 0.242 389 G C 0.140 175.065 174.900 0.042 0.000 0.989 389 G CA -0.090 45.032 45.100 0.037 0.000 0.682 389 G HN 0.282 nan 8.290 nan 0.000 0.522 390 K N 0.998 121.439 120.400 0.069 0.000 2.227 390 K HA 0.480 4.801 4.320 0.001 0.000 0.280 390 K C -2.148 174.466 176.600 0.024 0.000 1.041 390 K CA -2.008 54.307 56.287 0.047 0.000 0.905 390 K CB 1.396 33.938 32.500 0.070 0.000 1.068 390 K HN 0.024 nan 8.250 nan 0.000 0.470 391 P HA -0.035 nan 4.420 nan 0.000 0.270 391 P C -0.869 176.433 177.300 0.003 0.000 1.227 391 P CA -0.359 62.722 63.100 -0.031 0.000 0.788 391 P CB 0.511 32.181 31.700 -0.050 0.000 0.926 392 V N 3.589 123.502 119.914 -0.001 0.000 2.326 392 V HA 0.320 4.441 4.120 0.001 0.000 0.281 392 V C -1.962 174.152 176.094 0.033 0.000 1.015 392 V CA -1.614 60.707 62.300 0.035 0.000 0.823 392 V CB 1.259 33.115 31.823 0.054 0.000 1.009 392 V HN 0.591 nan 8.190 nan 0.000 0.436 393 P HA 0.333 nan 4.420 nan 0.000 0.285 393 P C -0.395 176.940 177.300 0.058 0.000 1.269 393 P CA -0.624 62.502 63.100 0.044 0.000 0.844 393 P CB 0.589 32.312 31.700 0.038 0.000 1.094 394 N N -2.185 116.551 118.700 0.060 0.000 2.689 394 N HA -0.166 4.575 4.740 0.001 0.000 0.263 394 N C -0.367 175.210 175.510 0.113 0.000 0.987 394 N CA 0.942 54.036 53.050 0.074 0.000 0.782 394 N CB -1.845 36.675 38.487 0.055 0.000 0.903 394 N HN 0.435 nan 8.380 nan 0.000 0.547 395 T N 0.161 114.788 114.554 0.120 0.000 2.885 395 T HA 0.568 4.919 4.350 0.001 0.000 0.285 395 T C -0.708 174.089 174.700 0.162 0.000 1.019 395 T CA -0.812 61.382 62.100 0.157 0.000 1.010 395 T CB 1.100 70.043 68.868 0.126 0.000 1.022 395 T HN 0.257 nan 8.240 nan 0.000 0.466 396 L N 5.683 127.025 121.223 0.198 0.000 2.260 396 L HA 0.600 4.940 4.340 0.001 0.000 0.289 396 L C -0.914 176.010 176.870 0.089 0.000 1.057 396 L CA -0.105 54.805 54.840 0.117 0.000 0.811 396 L CB 0.504 42.555 42.059 -0.012 0.000 1.184 396 L HN 0.368 nan 8.230 nan 0.000 0.429 397 V N 5.562 125.535 119.914 0.099 0.000 2.394 397 V HA 0.463 4.583 4.120 0.001 0.000 0.282 397 V C -0.022 176.171 176.094 0.165 0.000 1.031 397 V CA -0.612 61.765 62.300 0.129 0.000 0.881 397 V CB 1.314 33.194 31.823 0.094 0.000 0.982 397 V HN 0.770 nan 8.190 nan 0.000 0.451 398 E N 4.977 125.225 120.200 0.079 0.000 2.227 398 E HA 0.824 5.174 4.350 0.001 0.000 0.268 398 E C -0.834 175.663 176.600 -0.172 0.000 0.907 398 E CA -0.849 55.575 56.400 0.039 0.000 0.786 398 E CB 2.411 32.168 29.700 0.095 0.000 1.191 398 E HN 0.716 nan 8.360 nan 0.000 0.411 399 M N 0.008 119.420 119.600 -0.314 0.000 2.569 399 M HA 0.727 5.208 4.480 0.001 0.000 0.279 399 M C -1.969 174.232 176.300 -0.164 0.000 1.253 399 M CA -0.799 54.119 55.300 -0.637 0.000 0.867 399 M CB 1.311 33.023 32.600 -1.480 0.000 1.727 399 M HN 0.578 nan 8.290 nan 0.000 0.467 400 W N 0.339 121.444 121.300 -0.325 0.000 3.372 400 W HA 0.812 5.473 4.660 0.002 0.000 0.315 400 W C -1.839 174.634 176.519 -0.077 0.000 1.223 400 W CA -0.436 56.798 57.345 -0.185 0.000 1.202 400 W CB 0.688 30.055 29.460 -0.156 0.000 1.367 400 W HN 1.159 nan 8.180 nan 0.000 0.531 401 Q N 2.090 121.932 119.800 0.071 0.000 2.707 401 Q HA 0.848 5.189 4.340 0.001 0.000 0.307 401 Q C -0.888 175.190 176.000 0.130 0.000 0.934 401 Q CA -1.277 54.543 55.803 0.029 0.000 0.753 401 Q CB 1.573 30.310 28.738 -0.002 0.000 1.478 401 Q HN 0.822 nan 8.270 nan 0.000 0.458 402 A N 0.897 123.764 122.820 0.077 0.000 2.250 402 A HA 0.520 4.841 4.320 0.001 0.000 0.283 402 A C -0.192 177.477 177.584 0.142 0.000 1.206 402 A CA 0.058 52.148 52.037 0.089 0.000 0.840 402 A CB -0.154 18.879 19.000 0.055 0.000 1.220 402 A HN 0.829 nan 8.150 nan 0.000 0.505 403 N N -1.515 117.223 118.700 0.064 0.000 2.593 403 N HA 0.452 5.193 4.740 0.001 0.000 0.304 403 N C 0.700 176.087 175.510 -0.204 0.000 1.296 403 N CA 0.121 53.074 53.050 -0.163 0.000 0.950 403 N CB 0.167 38.624 38.487 -0.050 0.000 1.127 403 N HN 0.584 nan 8.380 nan 0.000 0.587 404 A N -1.648 121.008 122.820 -0.273 0.000 2.121 404 A HA 0.124 4.445 4.320 0.001 0.000 0.218 404 A C 1.638 179.182 177.584 -0.067 0.000 1.154 404 A CA 1.396 53.322 52.037 -0.185 0.000 0.679 404 A CB -1.343 17.540 19.000 -0.196 0.000 0.795 404 A HN 0.805 nan 8.150 nan 0.000 0.458 405 G N -2.458 106.337 108.800 -0.008 0.000 3.126 405 G HA2 0.395 4.356 3.960 0.001 0.000 0.224 405 G HA3 0.395 4.356 3.960 0.001 0.000 0.224 405 G C 1.015 176.048 174.900 0.221 0.000 1.142 405 G CA 0.426 45.575 45.100 0.081 0.000 0.759 405 G HN 1.530 nan 8.290 nan 0.000 0.550 406 G N -0.295 108.606 108.800 0.169 0.000 2.141 406 G HA2 -0.245 3.715 3.960 0.001 0.000 0.231 406 G HA3 -0.245 3.715 3.960 0.001 0.000 0.231 406 G C 0.369 175.367 174.900 0.162 0.000 0.984 406 G CA 0.153 45.402 45.100 0.249 0.000 0.660 406 G HN 0.661 nan 8.290 nan 0.000 0.525 407 R N 0.198 120.778 120.500 0.133 0.000 2.308 407 R HA 0.635 4.976 4.340 0.001 0.000 0.305 407 R C 0.410 176.710 176.300 -0.000 0.000 1.053 407 R CA -0.173 55.975 56.100 0.080 0.000 0.957 407 R CB 0.239 30.579 30.300 0.066 0.000 1.022 407 R HN 0.287 nan 8.270 nan 0.000 0.461 408 C N 4.155 123.413 119.300 -0.070 0.000 2.466 408 C HA 0.440 4.901 4.460 0.001 0.000 0.379 408 C C 0.443 175.436 174.990 0.005 0.000 1.251 408 C CA -0.617 58.374 59.018 -0.045 0.000 2.263 408 C CB 0.268 27.949 27.740 -0.098 0.000 2.511 408 C HN 0.882 nan 8.230 nan 0.000 0.573 409 R N 3.503 124.004 120.500 0.002 0.000 2.870 409 R HA 0.260 4.600 4.340 0.001 0.000 0.254 409 R C -0.673 175.656 176.300 0.048 0.000 1.392 409 R CA 0.133 56.218 56.100 -0.025 0.000 1.322 409 R CB -0.530 29.680 30.300 -0.151 0.000 1.205 409 R HN 0.865 nan 8.270 nan 0.000 0.597 410 H N 1.882 120.920 119.070 -0.053 0.000 3.099 410 H HA 0.107 4.664 4.556 0.001 0.000 0.342 410 H C -0.092 175.218 175.328 -0.031 0.000 1.054 410 H CA -0.631 55.389 56.048 -0.047 0.000 1.328 410 H CB 1.464 31.192 29.762 -0.057 0.000 1.876 410 H HN 0.228 nan 8.280 nan 0.000 0.495 411 K N 2.384 122.800 120.400 0.027 0.000 2.097 411 K HA -0.194 4.126 4.320 0.001 0.000 0.214 411 K C 1.104 177.828 176.600 0.205 0.000 1.052 411 K CA 2.350 58.672 56.287 0.058 0.000 0.932 411 K CB -0.122 32.342 32.500 -0.060 0.000 0.716 411 K HN 0.617 nan 8.250 nan 0.000 0.455 412 N N 0.362 119.348 118.700 0.476 0.000 2.449 412 N HA -0.059 4.681 4.740 0.001 0.000 0.191 412 N C -0.523 175.021 175.510 0.057 0.000 1.161 412 N CA -0.163 53.002 53.050 0.192 0.000 0.863 412 N CB 0.189 38.743 38.487 0.111 0.000 0.980 412 N HN 0.139 nan 8.380 nan 0.000 0.458 413 D N 0.583 121.028 120.400 0.075 0.000 2.317 413 D HA 0.175 4.816 4.640 0.001 0.000 0.234 413 D C 0.503 176.830 176.300 0.045 0.000 1.112 413 D CA -0.383 53.621 54.000 0.006 0.000 0.840 413 D CB 0.731 41.505 40.800 -0.043 0.000 1.078 413 D HN -0.170 nan 8.370 nan 0.000 0.486 414 R N 2.716 123.249 120.500 0.056 0.000 2.437 414 R HA 0.081 4.422 4.340 0.001 0.000 0.257 414 R C -0.172 176.188 176.300 0.099 0.000 0.927 414 R CA -0.606 55.534 56.100 0.067 0.000 1.078 414 R CB -1.097 29.236 30.300 0.055 0.000 1.161 414 R HN 0.478 nan 8.270 nan 0.000 0.529 415 Y N 2.617 122.904 120.300 -0.021 0.000 2.986 415 Y HA -0.188 4.363 4.550 0.001 0.000 0.342 415 Y C 1.658 177.564 175.900 0.009 0.000 1.275 415 Y CA 0.170 58.265 58.100 -0.008 0.000 1.527 415 Y CB 0.748 39.194 38.460 -0.023 0.000 1.296 415 Y HN 0.063 nan 8.280 nan 0.000 0.628 416 L N 2.925 123.871 121.223 -0.461 0.000 2.418 416 L HA 0.358 4.699 4.340 0.001 0.000 0.218 416 L C 0.968 177.550 176.870 -0.480 0.000 1.125 416 L CA 0.655 55.267 54.840 -0.380 0.000 0.835 416 L CB -1.133 40.796 42.059 -0.217 0.000 0.953 416 L HN 0.677 nan 8.230 nan 0.000 0.454 417 A N 3.324 125.613 122.820 -0.885 0.000 2.566 417 A HA 0.251 4.571 4.320 0.001 0.000 0.245 417 A C -2.011 175.468 177.584 -0.176 0.000 1.056 417 A CA -0.635 51.165 52.037 -0.395 0.000 0.757 417 A CB -0.861 17.997 19.000 -0.237 0.000 0.979 417 A HN 0.355 nan 8.150 nan 0.000 0.508 418 P HA 0.232 nan 4.420 nan 0.000 0.274 418 P C -0.166 177.125 177.300 -0.014 0.000 1.237 418 P CA -0.306 62.765 63.100 -0.047 0.000 0.793 418 P CB 0.679 32.358 31.700 -0.034 0.000 0.977 419 L N 1.408 122.633 121.223 0.004 0.000 2.482 419 L HA 0.099 4.440 4.340 0.001 0.000 0.273 419 L C 1.086 177.977 176.870 0.035 0.000 1.228 419 L CA 0.528 55.381 54.840 0.022 0.000 0.827 419 L CB -0.051 42.023 42.059 0.025 0.000 1.099 419 L HN 0.423 nan 8.230 nan 0.000 0.494 420 D N 2.720 123.155 120.400 0.059 0.000 2.381 420 D HA 0.228 4.868 4.640 0.001 0.000 0.235 420 D C -1.806 174.569 176.300 0.127 0.000 1.068 420 D CA -2.087 51.962 54.000 0.082 0.000 0.832 420 D CB 1.898 42.746 40.800 0.080 0.000 1.101 420 D HN 0.127 nan 8.370 nan 0.000 0.515 421 P HA -0.080 nan 4.420 nan 0.000 0.221 421 P C -0.077 177.417 177.300 0.323 0.000 1.145 421 P CA 0.933 64.162 63.100 0.214 0.000 0.795 421 P CB 0.205 31.988 31.700 0.138 0.000 0.775 422 N N -1.709 117.158 118.700 0.279 0.000 2.321 422 N HA 0.194 4.935 4.740 0.001 0.000 0.242 422 N C -0.763 174.995 175.510 0.412 0.000 1.141 422 N CA -0.267 52.993 53.050 0.351 0.000 0.864 422 N CB -0.064 38.548 38.487 0.209 0.000 1.100 422 N HN 0.047 nan 8.380 nan 0.000 0.510 423 F N -0.480 119.501 119.950 0.052 0.000 2.562 423 F HA 0.542 5.070 4.527 0.001 0.000 0.319 423 F C 0.875 176.244 175.800 -0.718 0.000 1.154 423 F CA -0.963 56.923 58.000 -0.190 0.000 0.931 423 F CB 1.346 40.282 39.000 -0.108 0.000 1.198 423 F HN -0.052 nan 8.300 nan 0.000 0.444 424 G N 1.937 109.905 108.800 -1.387 0.000 2.556 424 G HA2 0.353 4.314 3.960 0.001 0.000 0.209 424 G HA3 0.353 4.314 3.960 0.001 0.000 0.209 424 G C 1.051 175.414 174.900 -0.895 0.000 1.159 424 G CA 0.322 44.662 45.100 -1.266 0.000 0.828 424 G HN 1.736 nan 8.290 nan 0.000 0.553 425 G N -1.296 106.795 108.800 -1.183 0.000 2.130 425 G HA2 -0.108 3.853 3.960 0.001 0.000 0.216 425 G HA3 -0.108 3.853 3.960 0.001 0.000 0.216 425 G C -0.139 174.619 174.900 -0.237 0.000 0.999 425 G CA 0.096 44.790 45.100 -0.677 0.000 0.686 425 G HN 0.936 nan 8.290 nan 0.000 0.515 426 V N -0.179 119.612 119.914 -0.205 0.000 2.604 426 V HA 0.938 5.058 4.120 0.001 0.000 0.305 426 V C 0.657 176.723 176.094 -0.047 0.000 1.043 426 V CA 0.081 62.339 62.300 -0.071 0.000 0.888 426 V CB 1.813 33.605 31.823 -0.052 0.000 0.995 426 V HN 1.081 nan 8.190 nan 0.000 0.429 427 G N 3.746 112.516 108.800 -0.050 0.000 2.672 427 G HA2 0.848 4.809 3.960 0.001 0.000 0.292 427 G HA3 0.848 4.809 3.960 0.001 0.000 0.292 427 G C -1.421 173.607 174.900 0.214 0.000 1.375 427 G CA -0.890 44.261 45.100 0.084 0.000 0.890 427 G HN 0.638 nan 8.290 nan 0.000 0.476 428 R N -1.379 119.382 120.500 0.436 0.000 2.817 428 R HA 0.826 5.167 4.340 0.001 0.000 0.268 428 R C -1.432 175.075 176.300 0.345 0.000 1.027 428 R CA -0.650 55.677 56.100 0.378 0.000 0.928 428 R CB 1.965 32.426 30.300 0.268 0.000 1.228 428 R HN 0.744 nan 8.270 nan 0.000 0.469 429 C N 1.218 120.571 119.300 0.088 0.000 3.113 429 C HA 0.485 4.945 4.460 0.001 0.000 0.376 429 C C -1.765 173.088 174.990 -0.229 0.000 1.077 429 C CA -0.646 58.233 59.018 -0.232 0.000 1.253 429 C CB 1.230 28.707 27.740 -0.440 0.000 1.637 429 C HN 0.776 nan 8.230 nan 0.000 0.535 430 L N 5.349 126.332 121.223 -0.401 0.000 2.265 430 L HA 0.562 4.903 4.340 0.001 0.000 0.288 430 L C 1.136 177.957 176.870 -0.082 0.000 1.058 430 L CA 0.740 55.465 54.840 -0.192 0.000 0.809 430 L CB 1.623 43.548 42.059 -0.223 0.000 1.179 430 L HN 0.925 nan 8.230 nan 0.000 0.429 431 T N 0.346 114.916 114.554 0.026 0.000 2.903 431 T HA 0.262 4.613 4.350 0.001 0.000 0.314 431 T C 0.079 174.808 174.700 0.049 0.000 1.078 431 T CA -0.678 61.466 62.100 0.072 0.000 1.114 431 T CB 0.440 69.367 68.868 0.098 0.000 0.987 431 T HN 0.644 nan 8.240 nan 0.000 0.548 432 D N 0.554 120.998 120.400 0.074 0.000 2.478 432 D HA 0.198 4.838 4.640 0.001 0.000 0.269 432 D C 1.291 177.636 176.300 0.075 0.000 1.232 432 D CA -0.639 53.403 54.000 0.069 0.000 1.059 432 D CB 0.007 40.858 40.800 0.086 0.000 1.104 432 D HN 0.453 nan 8.370 nan 0.000 0.566 433 S N -1.461 114.281 115.700 0.070 0.000 2.493 433 S HA -0.155 4.316 4.470 0.001 0.000 0.243 433 S C 0.715 175.358 174.600 0.071 0.000 0.991 433 S CA 0.872 59.108 58.200 0.061 0.000 0.957 433 S CB -0.281 62.951 63.200 0.054 0.000 0.756 433 S HN 0.562 nan 8.310 nan 0.000 0.521 434 D N 0.160 120.628 120.400 0.112 0.000 2.501 434 D HA 0.283 4.924 4.640 0.001 0.000 0.224 434 D C 1.155 177.414 176.300 -0.070 0.000 1.202 434 D CA 0.385 54.447 54.000 0.103 0.000 0.829 434 D CB 0.519 41.497 40.800 0.296 0.000 1.023 434 D HN 0.473 nan 8.370 nan 0.000 0.499 435 G N 1.092 109.859 108.800 -0.055 0.000 2.148 435 G HA2 -0.308 3.653 3.960 0.001 0.000 0.254 435 G HA3 -0.308 3.653 3.960 0.001 0.000 0.254 435 G C -0.046 174.697 174.900 -0.263 0.000 0.981 435 G CA 0.126 45.135 45.100 -0.151 0.000 0.670 435 G HN 0.324 nan 8.290 nan 0.000 0.528 436 Y N -0.154 120.172 120.300 0.043 0.000 2.320 436 Y HA 0.626 5.176 4.550 0.001 0.000 0.324 436 Y C 0.565 176.490 175.900 0.042 0.000 1.190 436 Y CA -0.500 57.604 58.100 0.007 0.000 1.215 436 Y CB 0.979 39.405 38.460 -0.056 0.000 1.221 436 Y HN 0.428 nan 8.280 nan 0.000 0.486 437 Y N -0.877 119.530 120.300 0.179 0.000 2.581 437 Y HA 0.839 5.389 4.550 0.001 0.000 0.345 437 Y C -0.953 174.974 175.900 0.044 0.000 1.036 437 Y CA -1.533 56.585 58.100 0.029 0.000 1.042 437 Y CB 1.651 40.132 38.460 0.036 0.000 1.289 437 Y HN 0.492 nan 8.280 nan 0.000 0.471 438 S N 1.291 116.953 115.700 -0.064 0.000 2.556 438 S HA 0.835 5.306 4.470 0.001 0.000 0.271 438 S C -1.870 172.632 174.600 -0.164 0.000 1.135 438 S CA -0.695 57.480 58.200 -0.043 0.000 0.858 438 S CB 1.563 64.763 63.200 0.000 0.000 1.114 438 S HN 0.646 nan 8.310 nan 0.000 0.468 439 F N 0.563 120.718 119.950 0.343 0.000 2.588 439 F HA 0.661 5.188 4.527 0.001 0.000 0.310 439 F C 0.223 176.134 175.800 0.187 0.000 1.082 439 F CA -0.762 57.398 58.000 0.268 0.000 0.929 439 F CB 2.200 41.344 39.000 0.241 0.000 1.254 439 F HN 0.632 nan 8.300 nan 0.000 0.455 440 R N 1.464 122.139 120.500 0.292 0.000 2.514 440 R HA 0.755 5.095 4.340 0.001 0.000 0.301 440 R C -0.979 175.450 176.300 0.215 0.000 0.962 440 R CA 0.046 56.270 56.100 0.208 0.000 0.882 440 R CB 2.044 32.407 30.300 0.104 0.000 1.143 440 R HN 0.892 nan 8.270 nan 0.000 0.452 441 T N 2.582 117.259 114.554 0.206 0.000 2.649 441 T HA 0.468 4.818 4.350 0.001 0.000 0.305 441 T C -1.414 173.365 174.700 0.132 0.000 1.409 441 T CA -0.595 61.636 62.100 0.218 0.000 1.021 441 T CB 0.687 69.695 68.868 0.234 0.000 1.726 441 T HN 0.534 nan 8.240 nan 0.000 0.475 442 I N -0.085 120.512 120.570 0.045 0.000 2.693 442 I HA 0.711 4.881 4.170 0.001 0.000 0.303 442 I C -0.266 175.759 176.117 -0.154 0.000 1.025 442 I CA -1.176 60.056 61.300 -0.113 0.000 1.086 442 I CB 1.486 39.308 38.000 -0.296 0.000 1.268 442 I HN 0.571 nan 8.210 nan 0.000 0.440 443 K N 4.874 125.161 120.400 -0.188 0.000 2.383 443 K HA 0.337 4.658 4.320 0.001 0.000 0.286 443 K C -2.287 174.119 176.600 -0.322 0.000 1.051 443 K CA -1.368 54.730 56.287 -0.315 0.000 0.974 443 K CB 0.467 32.730 32.500 -0.394 0.000 0.968 443 K HN 0.456 nan 8.250 nan 0.000 0.475 444 P HA 0.115 nan 4.420 nan 0.000 0.274 444 P C -0.309 176.884 177.300 -0.177 0.000 1.237 444 P CA -0.425 62.555 63.100 -0.200 0.000 0.793 444 P CB 1.013 32.633 31.700 -0.133 0.000 0.977 445 G N 0.924 109.681 108.800 -0.072 0.000 2.488 445 G HA2 0.584 4.544 3.960 0.001 0.000 0.318 445 G HA3 0.584 4.544 3.960 0.001 0.000 0.318 445 G C -2.642 172.320 174.900 0.104 0.000 1.188 445 G CA -1.642 43.457 45.100 -0.001 0.000 0.944 445 G HN 0.336 nan 8.290 nan 0.000 0.495 446 P HA 0.319 nan 4.420 nan 0.000 0.274 446 P C -1.436 176.073 177.300 0.347 0.000 1.246 446 P CA -0.108 63.105 63.100 0.189 0.000 0.795 446 P CB 0.590 32.401 31.700 0.186 0.000 1.006 447 Y N -3.133 117.272 120.300 0.174 0.000 2.544 447 Y HA 0.675 5.226 4.550 0.002 0.000 0.342 447 Y C -3.052 172.688 175.900 -0.267 0.000 1.062 447 Y CA -3.317 54.721 58.100 -0.103 0.000 1.023 447 Y CB 0.723 39.032 38.460 -0.252 0.000 1.308 447 Y HN 0.143 nan 8.280 nan 0.000 0.457 448 P HA 0.201 nan 4.420 nan 0.000 0.281 448 P C -1.034 176.204 177.300 -0.103 0.000 1.249 448 P CA 0.078 62.619 63.100 -0.932 0.000 0.810 448 P CB 1.074 31.962 31.700 -1.354 0.000 1.008 449 W N 0.854 121.929 121.300 -0.374 0.000 3.040 449 W HA 0.493 5.153 4.660 0.000 0.000 0.344 449 W C -1.004 175.430 176.519 -0.141 0.000 1.201 449 W CA -1.327 55.932 57.345 -0.143 0.000 1.119 449 W CB 0.355 29.816 29.460 0.002 0.000 1.478 449 W HN 0.187 nan 8.180 nan 0.000 0.586 450 R N 2.010 122.479 120.500 -0.052 0.000 2.522 450 R HA 0.220 4.561 4.340 0.001 0.000 0.290 450 R C -0.154 175.921 176.300 -0.375 0.000 1.216 450 R CA -0.150 55.813 56.100 -0.228 0.000 1.250 450 R CB 0.542 30.787 30.300 -0.092 0.000 1.143 450 R HN 0.508 nan 8.270 nan 0.000 0.553 451 N N 1.504 119.764 118.700 -0.733 0.000 3.039 451 N HA 0.111 4.852 4.740 0.001 0.000 0.231 451 N C 0.620 175.880 175.510 -0.418 0.000 1.053 451 N CA 0.571 53.196 53.050 -0.710 0.000 1.191 451 N CB 0.341 37.930 38.487 -1.498 0.000 1.597 451 N HN 0.415 nan 8.380 nan 0.000 0.585 452 G N -0.607 107.938 108.800 -0.425 0.000 2.557 452 G HA2 0.399 4.360 3.960 0.001 0.000 0.302 452 G HA3 0.399 4.360 3.960 0.001 0.000 0.302 452 G C -1.922 172.841 174.900 -0.229 0.000 1.311 452 G CA -0.853 44.102 45.100 -0.241 0.000 1.030 452 G HN 0.221 nan 8.290 nan 0.000 0.509 453 P HA 0.043 nan 4.420 nan 0.000 0.229 453 P C 0.383 177.636 177.300 -0.079 0.000 1.160 453 P CA 0.887 63.927 63.100 -0.099 0.000 0.777 453 P CB 0.409 32.077 31.700 -0.052 0.000 0.814 454 N N -0.228 118.433 118.700 -0.065 0.000 2.646 454 N HA 0.071 4.812 4.740 0.001 0.000 0.296 454 N C -1.417 174.123 175.510 0.050 0.000 1.886 454 N CA -0.144 52.931 53.050 0.043 0.000 0.855 454 N CB -0.201 38.373 38.487 0.145 0.000 1.336 454 N HN -0.250 nan 8.380 nan 0.000 0.496 455 D N 0.160 120.432 120.400 -0.214 0.000 2.225 455 D HA 0.261 4.902 4.640 0.001 0.000 0.248 455 D C -0.543 175.631 176.300 -0.211 0.000 1.096 455 D CA 0.180 54.072 54.000 -0.179 0.000 0.863 455 D CB 0.648 41.130 40.800 -0.530 0.000 1.156 455 D HN 0.234 nan 8.370 nan 0.000 0.450 456 W N 3.080 124.480 121.300 0.166 0.000 2.393 456 W HA 0.280 4.941 4.660 0.001 0.000 0.315 456 W C 0.437 177.015 176.519 0.098 0.000 1.009 456 W CA -0.872 56.570 57.345 0.163 0.000 1.313 456 W CB 0.847 30.334 29.460 0.045 0.000 1.269 456 W HN -0.077 nan 8.180 nan 0.000 0.420 457 R N 2.897 123.393 120.500 -0.007 0.000 2.698 457 R HA 0.121 4.462 4.340 0.001 0.000 0.266 457 R C -2.101 174.161 176.300 -0.064 0.000 1.026 457 R CA -1.514 54.422 56.100 -0.272 0.000 1.102 457 R CB -0.282 29.523 30.300 -0.825 0.000 0.978 457 R HN 0.149 nan 8.270 nan 0.000 0.436 458 P HA 0.077 nan 4.420 nan 0.000 0.275 458 P C -0.801 176.624 177.300 0.207 0.000 1.266 458 P CA -0.323 62.819 63.100 0.071 0.000 0.793 458 P CB 0.485 32.191 31.700 0.010 0.000 1.074 459 A N 1.662 124.597 122.820 0.191 0.000 2.488 459 A HA 0.371 4.692 4.320 0.001 0.000 0.249 459 A C 0.200 177.984 177.584 0.333 0.000 1.083 459 A CA 0.481 52.606 52.037 0.147 0.000 0.768 459 A CB -0.810 18.194 19.000 0.005 0.000 1.017 459 A HN 0.755 nan 8.150 nan 0.000 0.496 460 H N -0.021 119.088 119.070 0.065 0.000 3.017 460 H HA 0.673 5.229 4.556 0.001 0.000 0.346 460 H C -1.882 173.338 175.328 -0.178 0.000 1.286 460 H CA -1.129 54.841 56.048 -0.130 0.000 1.120 460 H CB 1.068 30.604 29.762 -0.376 0.000 1.860 460 H HN 0.437 nan 8.280 nan 0.000 0.542 461 I N 2.125 122.543 120.570 -0.254 0.000 2.465 461 I HA 0.199 4.369 4.170 0.001 0.000 0.291 461 I C 0.071 175.930 176.117 -0.430 0.000 1.014 461 I CA -0.715 60.409 61.300 -0.294 0.000 1.093 461 I CB 1.786 39.694 38.000 -0.154 0.000 1.267 461 I HN 0.443 nan 8.210 nan 0.000 0.431 462 H N 5.332 124.000 119.070 -0.670 0.000 2.562 462 H HA 0.400 4.957 4.556 0.002 0.000 0.352 462 H C -1.251 173.493 175.328 -0.973 0.000 1.125 462 H CA 0.291 55.745 56.048 -0.989 0.000 1.379 462 H CB 1.471 30.023 29.762 -2.016 0.000 1.464 462 H HN 0.299 nan 8.280 nan 0.000 0.563 463 F N -0.306 119.303 119.950 -0.567 0.000 2.581 463 F HA 0.395 4.923 4.527 0.002 0.000 0.311 463 F C 0.353 176.132 175.800 -0.036 0.000 1.113 463 F CA -0.589 57.253 58.000 -0.262 0.000 0.935 463 F CB 2.382 41.299 39.000 -0.139 0.000 1.232 463 F HN 0.562 nan 8.300 nan 0.000 0.445 464 G N 4.370 113.311 108.800 0.234 0.000 2.513 464 G HA2 0.719 4.680 3.960 0.001 0.000 0.317 464 G HA3 0.719 4.680 3.960 0.001 0.000 0.317 464 G C -1.650 173.368 174.900 0.197 0.000 1.277 464 G CA -0.609 44.642 45.100 0.251 0.000 0.955 464 G HN 0.396 nan 8.290 nan 0.000 0.484 465 I N 1.994 122.664 120.570 0.166 0.000 2.499 465 I HA 0.240 4.411 4.170 0.001 0.000 0.288 465 I C 1.117 177.306 176.117 0.121 0.000 1.048 465 I CA -0.917 60.466 61.300 0.138 0.000 1.062 465 I CB 1.341 39.417 38.000 0.126 0.000 1.238 465 I HN 0.590 nan 8.210 nan 0.000 0.426 466 S N 4.223 120.003 115.700 0.134 0.000 2.348 466 S HA 0.200 4.671 4.470 0.001 0.000 0.219 466 S C 1.093 175.764 174.600 0.118 0.000 1.033 466 S CA 0.569 58.865 58.200 0.160 0.000 0.974 466 S CB -0.364 63.006 63.200 0.284 0.000 0.868 466 S HN 1.479 nan 8.310 nan 0.000 0.459 467 G N 2.044 110.915 108.800 0.118 0.000 2.829 467 G HA2 -0.128 3.833 3.960 0.001 0.000 0.628 467 G HA3 -0.128 3.833 3.960 0.001 0.000 0.628 467 G C -1.980 172.972 174.900 0.085 0.000 1.412 467 G CA -0.294 44.860 45.100 0.090 0.000 0.864 467 G HN 0.342 nan 8.290 nan 0.000 0.544 468 P HA 0.111 nan 4.420 nan 0.000 0.234 468 P C 0.721 178.045 177.300 0.040 0.000 1.167 468 P CA 1.781 64.946 63.100 0.108 0.000 0.763 468 P CB 0.039 31.866 31.700 0.212 0.000 0.835 469 S N -0.968 114.678 115.700 -0.090 0.000 2.643 469 S HA 0.305 4.776 4.470 0.001 0.000 0.270 469 S C 0.763 175.265 174.600 -0.164 0.000 1.166 469 S CA -0.719 57.379 58.200 -0.170 0.000 0.815 469 S CB 0.244 63.205 63.200 -0.399 0.000 1.139 469 S HN -0.109 nan 8.310 nan 0.000 0.472 470 I N -0.113 120.379 120.570 -0.131 0.000 2.756 470 I HA 0.184 4.355 4.170 0.001 0.000 0.262 470 I C 1.750 177.780 176.117 -0.145 0.000 1.225 470 I CA 1.868 63.112 61.300 -0.093 0.000 1.472 470 I CB -1.955 36.020 38.000 -0.042 0.000 1.094 470 I HN 0.768 nan 8.210 nan 0.000 0.454 471 A N 1.461 124.113 122.820 -0.279 0.000 2.067 471 A HA -0.075 4.245 4.320 0.001 0.000 0.217 471 A C 2.266 179.681 177.584 -0.282 0.000 1.156 471 A CA 1.709 53.569 52.037 -0.295 0.000 0.683 471 A CB -1.019 17.727 19.000 -0.422 0.000 0.808 471 A HN 0.647 nan 8.150 nan 0.000 0.455 472 T N -2.251 112.103 114.554 -0.334 0.000 3.057 472 T HA 0.108 4.458 4.350 0.001 0.000 0.254 472 T C 0.889 175.558 174.700 -0.052 0.000 1.094 472 T CA 0.457 62.457 62.100 -0.166 0.000 1.088 472 T CB -0.453 68.329 68.868 -0.144 0.000 0.934 472 T HN 0.374 nan 8.240 nan 0.000 0.497 473 K N 1.509 121.880 120.400 -0.049 0.000 2.530 473 K HA 0.229 4.549 4.320 0.001 0.000 0.280 473 K C -0.797 175.824 176.600 0.036 0.000 1.004 473 K CA -0.100 56.196 56.287 0.016 0.000 1.071 473 K CB -0.040 32.480 32.500 0.033 0.000 0.876 473 K HN 0.382 nan 8.250 nan 0.000 0.487 474 L N 5.201 126.468 121.223 0.074 0.000 2.513 474 L HA 0.484 4.824 4.340 0.001 0.000 0.261 474 L C -1.862 175.086 176.870 0.129 0.000 0.945 474 L CA -0.702 54.192 54.840 0.089 0.000 0.848 474 L CB 1.599 43.718 42.059 0.100 0.000 1.334 474 L HN 0.631 nan 8.230 nan 0.000 0.407 475 I N 3.330 123.982 120.570 0.137 0.000 2.441 475 I HA 0.758 4.929 4.170 0.001 0.000 0.295 475 I C 0.238 176.440 176.117 0.142 0.000 0.994 475 I CA -0.171 61.237 61.300 0.180 0.000 1.144 475 I CB 1.561 39.698 38.000 0.229 0.000 1.314 475 I HN 0.765 nan 8.210 nan 0.000 0.445 476 T N 5.157 119.786 114.554 0.125 0.000 2.731 476 T HA 0.484 4.834 4.350 0.001 0.000 0.300 476 T C -1.574 173.083 174.700 -0.072 0.000 1.283 476 T CA -0.478 61.654 62.100 0.052 0.000 1.005 476 T CB 1.659 70.576 68.868 0.081 0.000 1.420 476 T HN 0.556 nan 8.240 nan 0.000 0.503 477 Q N 1.571 121.240 119.800 -0.219 0.000 2.321 477 Q HA 0.528 4.869 4.340 0.001 0.000 0.270 477 Q C -1.123 174.424 176.000 -0.755 0.000 1.032 477 Q CA -0.616 54.863 55.803 -0.541 0.000 0.784 477 Q CB 2.651 30.953 28.738 -0.725 0.000 1.264 477 Q HN 0.606 nan 8.270 nan 0.000 0.448 478 L N 3.295 123.974 121.223 -0.906 0.000 2.276 478 L HA 0.459 4.799 4.340 0.001 0.000 0.286 478 L C -1.536 174.611 176.870 -1.205 0.000 1.061 478 L CA -0.310 53.795 54.840 -1.225 0.000 0.807 478 L CB 0.353 41.521 42.059 -1.485 0.000 1.177 478 L HN 0.602 nan 8.230 nan 0.000 0.429 479 Y N 3.479 123.448 120.300 -0.551 0.000 2.621 479 Y HA 0.491 5.042 4.550 0.001 0.000 0.334 479 Y C -0.686 174.848 175.900 -0.610 0.000 1.074 479 Y CA -0.592 57.264 58.100 -0.406 0.000 1.149 479 Y CB 1.511 39.853 38.460 -0.197 0.000 1.302 479 Y HN 0.363 nan 8.280 nan 0.000 0.501 480 F N 0.660 120.588 119.950 -0.037 0.000 2.404 480 F HA 0.238 4.765 4.527 0.001 0.000 0.354 480 F C 0.433 176.236 175.800 0.004 0.000 1.122 480 F CA -1.010 56.907 58.000 -0.138 0.000 1.080 480 F CB 1.028 39.866 39.000 -0.269 0.000 1.131 480 F HN 0.428 nan 8.300 nan 0.000 0.471 481 E N 2.026 122.345 120.200 0.199 0.000 2.900 481 E HA 0.015 4.366 4.350 0.001 0.000 0.259 481 E C 1.256 177.960 176.600 0.173 0.000 0.918 481 E CA 1.244 57.759 56.400 0.192 0.000 0.960 481 E CB 0.189 30.047 29.700 0.263 0.000 0.908 481 E HN 0.991 nan 8.360 nan 0.000 0.511 482 G N 4.029 112.890 108.800 0.102 0.000 2.189 482 G HA2 -0.322 3.639 3.960 0.001 0.000 0.267 482 G HA3 -0.322 3.639 3.960 0.001 0.000 0.267 482 G C 0.107 175.038 174.900 0.052 0.000 0.975 482 G CA 0.341 45.482 45.100 0.069 0.000 0.644 482 G HN 0.728 nan 8.290 nan 0.000 0.537 483 D N 1.174 121.615 120.400 0.068 0.000 2.434 483 D HA 0.245 4.886 4.640 0.001 0.000 0.252 483 D C -0.007 176.293 176.300 -0.001 0.000 1.185 483 D CA -1.193 52.831 54.000 0.040 0.000 0.886 483 D CB 1.184 42.030 40.800 0.078 0.000 1.148 483 D HN 0.228 nan 8.370 nan 0.000 0.483 484 P HA -0.052 nan 4.420 nan 0.000 0.229 484 P C 1.666 178.941 177.300 -0.041 0.000 1.160 484 P CA 0.450 63.532 63.100 -0.030 0.000 0.777 484 P CB 0.314 31.994 31.700 -0.033 0.000 0.814 485 L N -0.987 120.212 121.223 -0.039 0.000 2.291 485 L HA -0.048 4.292 4.340 0.001 0.000 0.214 485 L C 2.508 179.328 176.870 -0.084 0.000 1.120 485 L CA 0.636 55.453 54.840 -0.037 0.000 0.799 485 L CB -0.640 41.416 42.059 -0.005 0.000 0.925 485 L HN -0.122 nan 8.230 nan 0.000 0.446 486 I N 0.631 121.128 120.570 -0.123 0.000 2.163 486 I HA -0.216 3.955 4.170 0.001 0.000 0.243 486 I C -0.457 175.542 176.117 -0.198 0.000 1.085 486 I CA 1.385 62.543 61.300 -0.237 0.000 1.347 486 I CB -1.352 36.505 38.000 -0.238 0.000 1.044 486 I HN 0.248 nan 8.210 nan 0.000 0.408 487 P HA -0.002 nan 4.420 nan 0.000 0.245 487 P C 1.219 178.473 177.300 -0.077 0.000 1.212 487 P CA 1.126 64.165 63.100 -0.102 0.000 0.774 487 P CB 0.024 31.682 31.700 -0.070 0.000 0.999 488 M N -2.308 117.253 119.600 -0.065 0.000 2.382 488 M HA 0.096 4.576 4.480 0.001 0.000 0.247 488 M C 0.564 176.858 176.300 -0.010 0.000 1.104 488 M CA -0.112 55.173 55.300 -0.025 0.000 1.030 488 M CB 0.161 32.764 32.600 0.005 0.000 1.424 488 M HN -0.128 nan 8.290 nan 0.000 0.486 489 C N 3.642 122.909 119.300 -0.054 0.000 2.576 489 C HA 0.214 4.674 4.460 0.001 0.000 0.401 489 C C -0.857 174.124 174.990 -0.014 0.000 1.314 489 C CA -1.389 57.613 59.018 -0.028 0.000 1.855 489 C CB 0.434 28.072 27.740 -0.171 0.000 2.537 489 C HN 0.319 nan 8.230 nan 0.000 0.578 490 P HA -0.004 nan 4.420 nan 0.000 0.236 490 P C 1.352 178.657 177.300 0.007 0.000 1.177 490 P CA 1.219 64.364 63.100 0.074 0.000 0.773 490 P CB 0.140 31.914 31.700 0.124 0.000 0.878 491 I N -0.927 119.569 120.570 -0.123 0.000 2.400 491 I HA -0.124 4.047 4.170 0.001 0.000 0.248 491 I C 2.441 178.423 176.117 -0.225 0.000 1.109 491 I CA 0.811 61.897 61.300 -0.357 0.000 1.425 491 I CB -0.413 37.225 38.000 -0.602 0.000 1.094 491 I HN -0.207 nan 8.210 nan 0.000 0.425 492 V N 1.320 121.091 119.914 -0.239 0.000 2.237 492 V HA -0.286 3.835 4.120 0.001 0.000 0.245 492 V C 2.173 178.170 176.094 -0.161 0.000 1.046 492 V CA 1.871 64.021 62.300 -0.250 0.000 1.007 492 V CB -0.655 30.924 31.823 -0.408 0.000 0.638 492 V HN 0.382 nan 8.190 nan 0.000 0.445 493 K N 1.204 121.530 120.400 -0.123 0.000 2.520 493 K HA -0.111 4.210 4.320 0.001 0.000 0.197 493 K C 1.918 178.493 176.600 -0.041 0.000 1.043 493 K CA 1.275 57.515 56.287 -0.078 0.000 0.944 493 K CB -0.386 32.083 32.500 -0.052 0.000 0.770 493 K HN 0.659 nan 8.250 nan 0.000 0.480 494 S N 0.665 116.352 115.700 -0.022 0.000 2.584 494 S HA -0.069 4.402 4.470 0.001 0.000 0.240 494 S C 0.732 175.327 174.600 -0.009 0.000 0.975 494 S CA 0.483 58.698 58.200 0.024 0.000 0.949 494 S CB -0.490 62.751 63.200 0.068 0.000 0.761 494 S HN 0.188 nan 8.310 nan 0.000 0.536 495 I N 1.325 121.858 120.570 -0.063 0.000 2.328 495 I HA 0.382 4.552 4.170 0.001 0.000 0.287 495 I C 1.169 177.216 176.117 -0.115 0.000 1.012 495 I CA -0.579 60.652 61.300 -0.115 0.000 1.195 495 I CB 1.503 39.391 38.000 -0.187 0.000 1.350 495 I HN 0.164 nan 8.210 nan 0.000 0.464 496 A N 5.088 127.855 122.820 -0.089 0.000 1.968 496 A HA -0.117 4.204 4.320 0.001 0.000 0.217 496 A C 1.060 178.589 177.584 -0.092 0.000 1.169 496 A CA 0.912 52.908 52.037 -0.068 0.000 0.638 496 A CB -0.402 18.583 19.000 -0.026 0.000 0.812 496 A HN 0.780 nan 8.150 nan 0.000 0.446 497 N N 0.271 118.879 118.700 -0.153 0.000 2.444 497 N HA 0.225 4.965 4.740 0.001 0.000 0.271 497 N C -1.512 173.867 175.510 -0.218 0.000 1.069 497 N CA -1.509 51.443 53.050 -0.164 0.000 0.965 497 N CB 1.446 39.798 38.487 -0.225 0.000 1.092 497 N HN 0.038 nan 8.380 nan 0.000 0.476 498 P HA -0.082 nan 4.420 nan 0.000 0.225 498 P C 0.159 177.370 177.300 -0.148 0.000 1.156 498 P CA 1.075 64.097 63.100 -0.130 0.000 0.787 498 P CB 0.396 32.053 31.700 -0.072 0.000 0.802 499 E N 0.442 120.563 120.200 -0.132 0.000 2.274 499 E HA -0.032 4.319 4.350 0.001 0.000 0.194 499 E C 2.242 178.690 176.600 -0.253 0.000 0.996 499 E CA 1.140 57.501 56.400 -0.066 0.000 0.840 499 E CB -0.618 29.177 29.700 0.158 0.000 0.772 499 E HN 0.236 nan 8.360 nan 0.000 0.491 500 A N 0.240 122.616 122.820 -0.740 0.000 1.930 500 A HA -0.069 4.252 4.320 0.001 0.000 0.215 500 A C 2.311 179.612 177.584 -0.471 0.000 1.176 500 A CA 0.711 52.085 52.037 -1.105 0.000 0.632 500 A CB -0.324 17.564 19.000 -1.854 0.000 0.819 500 A HN 0.141 nan 8.150 nan 0.000 0.445 501 V N 0.232 119.953 119.914 -0.322 0.000 2.490 501 V HA -0.237 3.884 4.120 0.001 0.000 0.250 501 V C 2.568 178.606 176.094 -0.093 0.000 1.061 501 V CA 1.802 63.992 62.300 -0.184 0.000 1.064 501 V CB -0.704 31.018 31.823 -0.168 0.000 0.670 501 V HN 0.520 nan 8.190 nan 0.000 0.461 502 Q N -0.336 119.416 119.800 -0.079 0.000 2.226 502 Q HA -0.213 4.128 4.340 0.001 0.000 0.204 502 Q C 2.223 178.238 176.000 0.024 0.000 0.975 502 Q CA 1.282 57.076 55.803 -0.014 0.000 0.866 502 Q CB -0.249 28.486 28.738 -0.005 0.000 0.915 502 Q HN 0.675 nan 8.270 nan 0.000 0.440 503 Q N -0.154 119.654 119.800 0.014 0.000 2.364 503 Q HA -0.018 4.323 4.340 0.001 0.000 0.207 503 Q C 1.334 177.383 176.000 0.082 0.000 0.970 503 Q CA 0.471 56.299 55.803 0.042 0.000 0.888 503 Q CB 0.235 29.018 28.738 0.075 0.000 0.951 503 Q HN 0.337 nan 8.270 nan 0.000 0.469 504 L N 0.620 121.908 121.223 0.108 0.000 2.628 504 L HA 0.163 4.504 4.340 0.001 0.000 0.229 504 L C -0.237 176.730 176.870 0.162 0.000 1.137 504 L CA -0.369 54.592 54.840 0.200 0.000 0.909 504 L CB 0.483 42.632 42.059 0.150 0.000 1.137 504 L HN 0.074 nan 8.230 nan 0.000 0.470 505 I N 1.128 121.776 120.570 0.131 0.000 2.304 505 I HA 0.299 4.470 4.170 0.001 0.000 0.291 505 I C 0.777 176.941 176.117 0.078 0.000 1.018 505 I CA -0.783 60.555 61.300 0.064 0.000 1.260 505 I CB 0.924 38.962 38.000 0.064 0.000 1.390 505 I HN -0.096 nan 8.210 nan 0.000 0.475 506 A N 8.000 130.784 122.820 -0.060 0.000 2.388 506 A HA 0.438 4.758 4.320 0.001 0.000 0.257 506 A C 0.350 178.060 177.584 0.210 0.000 1.095 506 A CA -0.425 51.645 52.037 0.057 0.000 0.791 506 A CB 0.395 19.232 19.000 -0.271 0.000 1.029 506 A HN 0.598 nan 8.150 nan 0.000 0.489 507 K N 1.385 121.943 120.400 0.263 0.000 2.123 507 K HA 0.360 4.680 4.320 0.001 0.000 0.259 507 K C -0.538 176.177 176.600 0.192 0.000 0.960 507 K CA -0.880 55.546 56.287 0.231 0.000 0.872 507 K CB 1.902 34.475 32.500 0.123 0.000 1.079 507 K HN 0.626 nan 8.250 nan 0.000 0.440 508 L N 1.825 123.067 121.223 0.031 0.000 2.490 508 L HA 0.048 4.388 4.340 0.001 0.000 0.274 508 L C -0.141 176.610 176.870 -0.198 0.000 1.201 508 L CA 0.764 55.382 54.840 -0.370 0.000 0.869 508 L CB 0.143 42.036 42.059 -0.276 0.000 1.123 508 L HN 0.466 nan 8.230 nan 0.000 0.484 509 D N 5.119 125.365 120.400 -0.257 0.000 2.434 509 D HA 0.173 4.813 4.640 0.001 0.000 0.275 509 D C 0.846 177.085 176.300 -0.102 0.000 1.172 509 D CA -0.340 53.595 54.000 -0.108 0.000 0.916 509 D CB 0.675 41.446 40.800 -0.048 0.000 1.041 509 D HN 0.582 nan 8.370 nan 0.000 0.501 510 M N 1.001 120.550 119.600 -0.085 0.000 2.279 510 M HA -0.102 4.378 4.480 0.001 0.000 0.264 510 M C 1.102 177.376 176.300 -0.044 0.000 1.062 510 M CA 0.844 56.105 55.300 -0.065 0.000 1.099 510 M CB -0.600 31.969 32.600 -0.051 0.000 1.394 510 M HN 0.345 nan 8.290 nan 0.000 0.426 511 N N 0.267 118.946 118.700 -0.036 0.000 2.494 511 N HA -0.102 4.638 4.740 0.001 0.000 0.182 511 N C 1.000 176.493 175.510 -0.028 0.000 1.076 511 N CA 0.709 53.742 53.050 -0.028 0.000 0.908 511 N CB -0.232 38.241 38.487 -0.023 0.000 0.967 511 N HN 0.382 nan 8.380 nan 0.000 0.449 512 N N 0.598 119.280 118.700 -0.030 0.000 2.220 512 N HA 0.141 4.882 4.740 0.001 0.000 0.195 512 N C -0.232 175.270 175.510 -0.014 0.000 1.123 512 N CA -0.195 52.841 53.050 -0.023 0.000 0.874 512 N CB 0.377 38.855 38.487 -0.016 0.000 0.995 512 N HN 0.109 nan 8.380 nan 0.000 0.498 513 A N 0.375 123.182 122.820 -0.021 0.000 2.483 513 A HA 0.205 4.525 4.320 0.001 0.000 0.238 513 A C -0.021 177.559 177.584 -0.005 0.000 1.070 513 A CA -0.095 51.935 52.037 -0.013 0.000 0.770 513 A CB 0.014 18.998 19.000 -0.026 0.000 1.008 513 A HN 0.262 nan 8.150 nan 0.000 0.497 514 N N 2.324 121.026 118.700 0.005 0.000 2.415 514 N HA 0.349 5.090 4.740 0.001 0.000 0.246 514 N C -2.714 172.797 175.510 0.002 0.000 1.078 514 N CA -1.352 51.701 53.050 0.005 0.000 0.942 514 N CB 0.586 39.081 38.487 0.014 0.000 1.140 514 N HN 0.309 nan 8.380 nan 0.000 0.501 515 P HA -0.018 nan 4.420 nan 0.000 0.264 515 P C 0.330 177.630 177.300 0.000 0.000 1.183 515 P CA 0.192 63.291 63.100 -0.003 0.000 0.763 515 P CB 0.395 32.092 31.700 -0.004 0.000 0.807 516 M N -0.439 119.161 119.600 0.000 0.000 2.856 516 M HA -0.240 4.240 4.480 0.001 0.000 0.189 516 M C 0.354 176.656 176.300 0.005 0.000 0.612 516 M CA 1.378 56.679 55.300 0.002 0.000 0.673 516 M CB -2.278 30.323 32.600 0.002 0.000 2.440 516 M HN 0.501 nan 8.290 nan 0.000 0.437 517 D N -0.467 119.937 120.400 0.007 0.000 2.971 517 D HA 0.253 4.893 4.640 0.001 0.000 0.221 517 D C 0.069 176.379 176.300 0.016 0.000 1.406 517 D CA 1.622 55.629 54.000 0.012 0.000 1.328 517 D CB 0.832 41.641 40.800 0.014 0.000 1.369 517 D HN 0.585 nan 8.370 nan 0.000 0.364 518 C N 0.817 120.129 119.300 0.020 0.000 3.171 518 C HA 0.754 5.214 4.460 0.001 0.000 0.336 518 C C -0.183 174.824 174.990 0.028 0.000 1.198 518 C CA -1.356 57.681 59.018 0.031 0.000 1.319 518 C CB 0.210 27.980 27.740 0.049 0.000 1.682 518 C HN 0.299 nan 8.230 nan 0.000 0.497 519 L N 2.110 123.354 121.223 0.034 0.000 2.468 519 L HA 0.729 5.070 4.340 0.001 0.000 0.254 519 L C 0.753 177.643 176.870 0.034 0.000 1.171 519 L CA 0.095 54.938 54.840 0.004 0.000 0.809 519 L CB 1.017 43.067 42.059 -0.015 0.000 1.155 519 L HN 1.075 nan 8.230 nan 0.000 0.473 520 A N 0.821 123.611 122.820 -0.050 0.000 2.454 520 A HA 0.750 5.071 4.320 0.001 0.000 0.302 520 A C -1.771 175.719 177.584 -0.157 0.000 1.079 520 A CA -0.355 51.685 52.037 0.006 0.000 0.731 520 A CB 1.169 20.177 19.000 0.013 0.000 1.299 520 A HN 0.514 nan 8.150 nan 0.000 0.413 521 Y N -0.203 120.176 120.300 0.131 0.000 2.499 521 Y HA 0.703 5.253 4.550 0.000 0.000 0.347 521 Y C 0.228 176.196 175.900 0.113 0.000 0.987 521 Y CA -0.517 57.660 58.100 0.128 0.000 1.044 521 Y CB 2.294 40.851 38.460 0.162 0.000 1.245 521 Y HN 0.747 nan 8.280 nan 0.000 0.461 522 R N 2.407 123.062 120.500 0.259 0.000 2.360 522 R HA 0.463 4.804 4.340 0.001 0.000 0.318 522 R C -2.300 174.156 176.300 0.260 0.000 0.950 522 R CA -0.493 55.721 56.100 0.191 0.000 0.837 522 R CB 0.323 30.689 30.300 0.110 0.000 1.165 522 R HN 0.523 nan 8.270 nan 0.000 0.458 523 F N 4.935 124.912 119.950 0.045 0.000 2.359 523 F HA 0.437 4.965 4.527 0.000 0.000 0.369 523 F C -0.949 174.866 175.800 0.025 0.000 1.084 523 F CA -1.124 56.866 58.000 -0.017 0.000 1.096 523 F CB 0.815 39.754 39.000 -0.101 0.000 1.335 523 F HN 0.538 nan 8.300 nan 0.000 0.457 524 D N 6.271 126.482 120.400 -0.316 0.000 2.264 524 D HA 0.419 5.060 4.640 0.001 0.000 0.249 524 D C -0.128 175.863 176.300 -0.515 0.000 1.070 524 D CA 0.122 53.953 54.000 -0.282 0.000 0.912 524 D CB 2.351 43.059 40.800 -0.153 0.000 1.193 524 D HN 0.393 nan 8.370 nan 0.000 0.427 525 I N 1.310 121.687 120.570 -0.322 0.000 2.447 525 I HA 0.161 4.332 4.170 0.001 0.000 0.287 525 I C -0.487 175.541 176.117 -0.148 0.000 1.023 525 I CA -0.929 60.174 61.300 -0.329 0.000 1.083 525 I CB 2.077 39.922 38.000 -0.259 0.000 1.245 525 I HN -0.083 nan 8.210 nan 0.000 0.434 526 V N 7.043 126.888 119.914 -0.115 0.000 2.439 526 V HA 0.443 4.564 4.120 0.001 0.000 0.282 526 V C 0.223 176.315 176.094 -0.003 0.000 1.039 526 V CA -0.447 61.821 62.300 -0.053 0.000 0.913 526 V CB 1.529 33.318 31.823 -0.057 0.000 0.983 526 V HN 0.487 nan 8.190 nan 0.000 0.460 527 L N 4.041 125.276 121.223 0.020 0.000 2.332 527 L HA 0.608 4.949 4.340 0.001 0.000 0.269 527 L C 0.531 177.444 176.870 0.072 0.000 1.016 527 L CA -1.086 53.790 54.840 0.060 0.000 0.809 527 L CB 1.503 43.605 42.059 0.072 0.000 1.280 527 L HN 0.561 nan 8.230 nan 0.000 0.447 528 R N 0.629 121.193 120.500 0.107 0.000 2.523 528 R HA 0.067 4.408 4.340 0.001 0.000 0.281 528 R C 0.344 176.754 176.300 0.182 0.000 0.969 528 R CA 0.016 56.196 56.100 0.133 0.000 1.093 528 R CB -0.082 30.332 30.300 0.191 0.000 0.917 528 R HN 0.795 nan 8.270 nan 0.000 0.408 529 G N 1.681 110.502 108.800 0.034 0.000 2.544 529 G HA2 0.025 3.985 3.960 0.001 0.000 0.242 529 G HA3 0.025 3.985 3.960 0.001 0.000 0.242 529 G C -0.670 174.352 174.900 0.203 0.000 1.247 529 G CA -0.399 44.725 45.100 0.039 0.000 0.840 529 G HN 0.587 nan 8.290 nan 0.000 0.578 530 Q N 0.001 119.940 119.800 0.231 0.000 2.316 530 Q HA 0.597 4.938 4.340 0.001 0.000 0.264 530 Q C -0.061 175.862 176.000 -0.129 0.000 0.987 530 Q CA -0.932 54.777 55.803 -0.157 0.000 0.852 530 Q CB 1.236 29.846 28.738 -0.213 0.000 1.287 530 Q HN 0.761 nan 8.270 nan 0.000 0.448 531 R N -0.006 120.328 120.500 -0.277 0.000 2.836 531 R HA 0.746 5.086 4.340 0.001 0.000 0.269 531 R C -1.098 175.018 176.300 -0.306 0.000 1.010 531 R CA -0.862 55.057 56.100 -0.301 0.000 0.930 531 R CB 0.623 30.775 30.300 -0.247 0.000 1.218 531 R HN 0.436 nan 8.270 nan 0.000 0.473 532 K N 0.455 120.691 120.400 -0.273 0.000 2.219 532 K HA 0.270 4.590 4.320 0.001 0.000 0.258 532 K C 0.260 176.670 176.600 -0.316 0.000 1.008 532 K CA 0.096 56.240 56.287 -0.238 0.000 0.928 532 K CB -0.107 32.287 32.500 -0.177 0.000 0.983 532 K HN 0.757 nan 8.250 nan 0.000 0.484 533 T N -0.150 114.254 114.554 -0.251 0.000 2.898 533 T HA 0.482 4.832 4.350 0.001 0.000 0.301 533 T C 0.023 174.556 174.700 -0.278 0.000 1.049 533 T CA 0.050 61.989 62.100 -0.268 0.000 1.095 533 T CB 0.140 68.928 68.868 -0.132 0.000 0.976 533 T HN 1.034 nan 8.240 nan 0.000 0.539 534 H N -1.240 117.789 119.070 -0.067 0.000 2.974 534 H HA 0.446 5.003 4.556 0.001 0.000 0.366 534 H C -0.406 174.917 175.328 -0.009 0.000 1.155 534 H CA -2.762 53.181 56.048 -0.175 0.000 1.186 534 H CB -0.204 29.420 29.762 -0.229 0.000 1.799 534 H HN 0.626 nan 8.280 nan 0.000 0.541 535 F N -1.110 118.935 119.950 0.159 0.000 3.079 535 F HA -0.255 4.273 4.527 0.001 0.000 0.274 535 F C 0.283 176.125 175.800 0.071 0.000 0.940 535 F CA 1.129 59.178 58.000 0.082 0.000 0.932 535 F CB -1.303 37.725 39.000 0.046 0.000 0.891 535 F HN 0.685 nan 8.300 nan 0.000 0.722 536 E N 0.877 121.179 120.200 0.170 0.000 2.249 536 E HA 0.228 4.579 4.350 0.001 0.000 0.280 536 E C 0.696 177.344 176.600 0.080 0.000 1.016 536 E CA -0.468 56.000 56.400 0.113 0.000 0.830 536 E CB 0.502 30.238 29.700 0.061 0.000 1.081 536 E HN 0.315 nan 8.360 nan 0.000 0.395 537 N N 1.101 119.844 118.700 0.072 0.000 2.681 537 N HA -0.250 4.491 4.740 0.001 0.000 0.250 537 N C -0.630 174.915 175.510 0.060 0.000 1.133 537 N CA 1.051 54.133 53.050 0.053 0.000 0.732 537 N CB -2.046 36.463 38.487 0.037 0.000 1.107 537 N HN 0.596 nan 8.380 nan 0.000 0.559 538 C N 0.000 119.353 119.300 0.088 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.082 59.018 0.107 0.000 1.963 538 C CB 0.000 27.784 27.740 0.073 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568