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 1ykm_1_H DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRERH KNDRYLAPLD PNFGGVGRXL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 0.001 0.000 1.155 301 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 302 A N -0.045 122.775 122.820 -0.000 0.000 2.354 302 A HA 0.682 5.003 4.320 0.001 0.000 0.269 302 A C 0.059 177.648 177.584 0.008 0.000 1.109 302 A CA 0.523 52.563 52.037 0.004 0.000 0.800 302 A CB 0.144 19.146 19.000 0.003 0.000 1.045 302 A HN 0.779 nan 8.150 nan 0.000 0.489 303 Q N 0.604 120.411 119.800 0.011 0.000 2.399 303 Q HA 0.555 4.896 4.340 0.001 0.000 0.276 303 Q C -0.929 175.080 176.000 0.015 0.000 1.098 303 Q CA -0.342 55.466 55.803 0.009 0.000 0.827 303 Q CB 1.127 29.865 28.738 0.001 0.000 1.386 303 Q HN 0.868 nan 8.270 nan 0.000 0.443 304 D N 0.119 120.526 120.400 0.011 0.000 2.453 304 D HA 0.251 4.892 4.640 0.001 0.000 0.223 304 D C 0.159 176.452 176.300 -0.011 0.000 1.183 304 D CA 0.197 54.205 54.000 0.012 0.000 0.933 304 D CB 0.116 40.924 40.800 0.014 0.000 1.038 304 D HN 0.633 nan 8.370 nan 0.000 0.513 305 N N 0.450 119.136 118.700 -0.022 0.000 2.143 305 N HA 0.127 4.868 4.740 0.001 0.000 0.222 305 N C -0.729 174.720 175.510 -0.102 0.000 1.264 305 N CA -0.496 52.521 53.050 -0.055 0.000 0.897 305 N CB 0.928 39.386 38.487 -0.048 0.000 1.092 305 N HN 0.004 nan 8.380 nan 0.000 0.516 306 S N 0.041 115.673 115.700 -0.114 0.000 2.566 306 S HA 0.621 5.091 4.470 0.001 0.000 0.298 306 S C -0.925 173.496 174.600 -0.298 0.000 1.083 306 S CA -0.828 57.217 58.200 -0.258 0.000 0.978 306 S CB 1.891 64.885 63.200 -0.343 0.000 1.073 306 S HN 0.061 nan 8.310 nan 0.000 0.491 307 R N 0.888 121.122 120.500 -0.444 0.000 2.686 307 R HA 0.562 4.903 4.340 0.001 0.000 0.286 307 R C -1.704 174.282 176.300 -0.525 0.000 0.969 307 R CA -0.525 55.390 56.100 -0.308 0.000 0.898 307 R CB 1.114 31.308 30.300 -0.178 0.000 1.183 307 R HN 0.552 nan 8.270 nan 0.000 0.456 308 F N 0.480 120.445 119.950 0.025 0.000 2.469 308 F HA 0.343 4.871 4.527 0.001 0.000 0.332 308 F C 0.655 176.476 175.800 0.035 0.000 1.103 308 F CA -1.063 56.962 58.000 0.041 0.000 0.979 308 F CB 1.540 40.560 39.000 0.034 0.000 1.137 308 F HN 0.007 nan 8.300 nan 0.000 0.463 309 V N 4.979 125.002 119.914 0.182 0.000 2.617 309 V HA -0.072 4.049 4.120 0.001 0.000 0.304 309 V C 0.600 176.754 176.094 0.101 0.000 1.040 309 V CA -0.264 62.091 62.300 0.091 0.000 1.149 309 V CB -0.281 31.537 31.823 -0.008 0.000 0.914 309 V HN 0.348 nan 8.190 nan 0.000 0.487 310 I N 5.367 125.982 120.570 0.074 0.000 2.710 310 I HA 0.080 4.251 4.170 0.001 0.000 0.286 310 I C 1.099 177.255 176.117 0.064 0.000 1.181 310 I CA 0.376 61.718 61.300 0.070 0.000 1.430 310 I CB -0.321 37.713 38.000 0.057 0.000 1.367 310 I HN 0.625 nan 8.210 nan 0.000 0.577 311 R N 3.390 123.938 120.500 0.080 0.000 2.537 311 R HA 0.011 4.352 4.340 0.001 0.000 0.280 311 R C -0.093 176.287 176.300 0.134 0.000 1.058 311 R CA -0.290 55.883 56.100 0.122 0.000 1.057 311 R CB 0.331 30.693 30.300 0.104 0.000 0.973 311 R HN 0.463 nan 8.270 nan 0.000 0.438 312 D N 2.740 123.244 120.400 0.174 0.000 2.441 312 D HA 0.054 4.695 4.640 0.001 0.000 0.221 312 D C 0.434 176.903 176.300 0.283 0.000 1.156 312 D CA -0.103 53.990 54.000 0.156 0.000 0.896 312 D CB 0.561 41.394 40.800 0.055 0.000 1.028 312 D HN 0.357 nan 8.370 nan 0.000 0.509 313 R N 2.463 123.091 120.500 0.212 0.000 2.323 313 R HA 0.078 4.419 4.340 0.001 0.000 0.198 313 R C 0.778 177.192 176.300 0.190 0.000 0.988 313 R CA 0.123 56.349 56.100 0.210 0.000 1.041 313 R CB 0.310 30.683 30.300 0.123 0.000 0.926 313 R HN 0.313 nan 8.270 nan 0.000 0.476 314 N N -0.546 118.269 118.700 0.192 0.000 2.356 314 N HA -0.087 4.654 4.740 0.001 0.000 0.178 314 N C 0.871 176.509 175.510 0.213 0.000 1.075 314 N CA 0.403 53.551 53.050 0.163 0.000 0.889 314 N CB 0.244 38.811 38.487 0.134 0.000 0.999 314 N HN 0.395 nan 8.380 nan 0.000 0.464 315 W N 1.627 122.939 121.300 0.020 0.000 2.526 315 W HA 0.036 4.696 4.660 -0.001 0.000 0.294 315 W C 0.332 176.812 176.519 -0.064 0.000 1.181 315 W CA 0.578 57.894 57.345 -0.048 0.000 1.373 315 W CB -0.113 29.281 29.460 -0.111 0.000 1.112 315 W HN -0.024 nan 8.180 nan 0.000 0.545 316 H N 1.737 120.928 119.070 0.201 0.000 2.690 316 H HA 0.092 4.649 4.556 0.002 0.000 0.365 316 H C -1.750 173.594 175.328 0.027 0.000 1.142 316 H CA -0.768 55.330 56.048 0.083 0.000 1.417 316 H CB 0.201 30.035 29.762 0.120 0.000 1.446 316 H HN -0.112 nan 8.280 nan 0.000 0.599 317 P HA 0.002 nan 4.420 nan 0.000 0.269 317 P C 0.170 177.531 177.300 0.101 0.000 1.209 317 P CA -0.282 62.866 63.100 0.081 0.000 0.776 317 P CB 1.158 32.901 31.700 0.071 0.000 0.876 318 K N 1.154 121.601 120.400 0.078 0.000 2.120 318 K HA 0.278 4.598 4.320 0.001 0.000 0.245 318 K C 1.487 178.130 176.600 0.073 0.000 1.024 318 K CA -0.251 56.079 56.287 0.072 0.000 0.906 318 K CB 0.287 32.822 32.500 0.057 0.000 1.051 318 K HN 0.441 nan 8.250 nan 0.000 0.491 319 A N 0.994 123.849 122.820 0.058 0.000 1.874 319 A HA -0.057 4.264 4.320 0.001 0.000 0.214 319 A C 0.772 178.384 177.584 0.045 0.000 1.189 319 A CA 0.819 52.886 52.037 0.051 0.000 0.615 319 A CB -0.119 18.901 19.000 0.034 0.000 0.830 319 A HN 0.399 nan 8.150 nan 0.000 0.443 320 L N 2.265 123.511 121.223 0.038 0.000 2.282 320 L HA 0.400 4.740 4.340 0.001 0.000 0.287 320 L C -0.159 176.737 176.870 0.044 0.000 1.075 320 L CA 0.560 55.418 54.840 0.029 0.000 0.839 320 L CB 0.552 42.622 42.059 0.019 0.000 1.219 320 L HN 0.249 nan 8.230 nan 0.000 0.434 321 T N 2.332 116.923 114.554 0.062 0.000 3.150 321 T HA 0.403 4.754 4.350 0.001 0.000 0.383 321 T C -1.954 172.798 174.700 0.088 0.000 1.313 321 T CA -1.594 60.558 62.100 0.087 0.000 1.235 321 T CB 0.983 69.934 68.868 0.138 0.000 1.088 321 T HN 0.324 nan 8.240 nan 0.000 0.556 322 P HA -0.138 nan 4.420 nan 0.000 0.217 322 P C 1.074 178.404 177.300 0.049 0.000 1.148 322 P CA 1.080 64.200 63.100 0.033 0.000 0.834 322 P CB 0.122 31.832 31.700 0.017 0.000 0.783 323 D N -2.603 117.841 120.400 0.073 0.000 2.264 323 D HA -0.135 4.506 4.640 0.001 0.000 0.208 323 D C 0.481 176.873 176.300 0.153 0.000 0.966 323 D CA 0.871 54.916 54.000 0.074 0.000 0.864 323 D CB -0.462 40.374 40.800 0.059 0.000 0.933 323 D HN 0.230 nan 8.370 nan 0.000 0.499 324 Y N 2.461 122.792 120.300 0.052 0.000 2.751 324 Y HA 0.180 4.731 4.550 0.002 0.000 0.333 324 Y C 1.093 177.037 175.900 0.075 0.000 1.122 324 Y CA -1.184 56.989 58.100 0.122 0.000 1.367 324 Y CB -0.338 38.213 38.460 0.152 0.000 1.242 324 Y HN -0.257 nan 8.280 nan 0.000 0.505 325 K N 1.226 121.667 120.400 0.069 0.000 2.107 325 K HA -0.211 4.110 4.320 0.001 0.000 0.211 325 K C 1.476 177.991 176.600 -0.141 0.000 1.049 325 K CA 2.355 58.611 56.287 -0.051 0.000 0.927 325 K CB -0.098 32.370 32.500 -0.053 0.000 0.714 325 K HN 0.521 nan 8.250 nan 0.000 0.452 326 T N 0.622 115.031 114.554 -0.242 0.000 3.007 326 T HA -0.104 4.247 4.350 0.001 0.000 0.270 326 T C 1.969 176.469 174.700 -0.332 0.000 1.107 326 T CA 1.415 63.356 62.100 -0.265 0.000 1.118 326 T CB -0.195 68.544 68.868 -0.215 0.000 0.889 326 T HN 0.389 nan 8.240 nan 0.000 0.506 327 S N 1.034 116.459 115.700 -0.458 0.000 2.489 327 S HA 0.071 4.542 4.470 0.001 0.000 0.228 327 S C 1.972 176.497 174.600 -0.124 0.000 0.995 327 S CA 0.108 58.141 58.200 -0.279 0.000 0.934 327 S CB -0.687 62.377 63.200 -0.227 0.000 0.771 327 S HN 0.520 nan 8.310 nan 0.000 0.522 328 I N 1.881 122.388 120.570 -0.104 0.000 2.226 328 I HA -0.107 4.064 4.170 0.001 0.000 0.245 328 I C 2.864 178.953 176.117 -0.046 0.000 1.100 328 I CA 1.437 62.704 61.300 -0.056 0.000 1.374 328 I CB -0.429 37.543 38.000 -0.046 0.000 1.057 328 I HN 0.476 nan 8.210 nan 0.000 0.413 329 A N 0.192 122.979 122.820 -0.056 0.000 2.195 329 A HA 0.117 4.438 4.320 0.001 0.000 0.210 329 A C 1.780 179.342 177.584 -0.038 0.000 1.165 329 A CA 0.202 52.215 52.037 -0.040 0.000 0.806 329 A CB -0.095 18.882 19.000 -0.037 0.000 0.847 329 A HN 0.297 nan 8.150 nan 0.000 0.482 330 R N 0.710 121.179 120.500 -0.052 0.000 2.696 330 R HA 0.196 4.536 4.340 0.001 0.000 0.355 330 R C -0.676 175.607 176.300 -0.027 0.000 1.138 330 R CA 0.344 56.420 56.100 -0.039 0.000 1.059 330 R CB 0.394 30.665 30.300 -0.050 0.000 1.380 330 R HN 0.447 nan 8.270 nan 0.000 0.578 331 S N 0.316 116.003 115.700 -0.021 0.000 2.532 331 S HA 0.526 4.997 4.470 0.001 0.000 0.299 331 S C -2.410 172.189 174.600 -0.002 0.000 1.105 331 S CA -1.622 56.575 58.200 -0.007 0.000 1.018 331 S CB 1.997 65.194 63.200 -0.005 0.000 1.021 331 S HN -0.021 nan 8.310 nan 0.000 0.483 332 P HA 0.306 nan 4.420 nan 0.000 0.271 332 P C 0.165 177.468 177.300 0.006 0.000 1.220 332 P CA -0.504 62.599 63.100 0.005 0.000 0.768 332 P CB 0.759 32.464 31.700 0.008 0.000 0.848 333 R N 0.787 121.290 120.500 0.005 0.000 2.161 333 R HA 0.067 4.408 4.340 0.001 0.000 0.213 333 R C 0.975 177.280 176.300 0.008 0.000 1.055 333 R CA 0.739 56.842 56.100 0.006 0.000 0.996 333 R CB -0.011 30.291 30.300 0.003 0.000 0.901 333 R HN 0.599 nan 8.270 nan 0.000 0.456 334 Q N 0.104 119.909 119.800 0.008 0.000 2.260 334 Q HA 0.407 4.747 4.340 0.001 0.000 0.238 334 Q C -0.354 175.653 176.000 0.011 0.000 0.948 334 Q CA -0.320 55.488 55.803 0.009 0.000 0.895 334 Q CB 1.131 29.874 28.738 0.008 0.000 1.218 334 Q HN 0.067 nan 8.270 nan 0.000 0.470 335 A N 1.749 124.577 122.820 0.013 0.000 2.371 335 A HA 0.393 4.714 4.320 0.001 0.000 0.257 335 A C 0.010 177.603 177.584 0.015 0.000 1.089 335 A CA -0.469 51.577 52.037 0.015 0.000 0.794 335 A CB 0.132 19.142 19.000 0.016 0.000 1.029 335 A HN 0.663 nan 8.150 nan 0.000 0.488 336 L N 1.585 122.818 121.223 0.017 0.000 2.456 336 L HA 0.205 4.546 4.340 0.001 0.000 0.272 336 L C -0.287 176.593 176.870 0.016 0.000 1.189 336 L CA -0.407 54.443 54.840 0.016 0.000 0.846 336 L CB 0.626 42.695 42.059 0.017 0.000 1.111 336 L HN 0.399 nan 8.230 nan 0.000 0.475 337 V N 2.152 122.075 119.914 0.015 0.000 2.364 337 V HA 0.147 4.268 4.120 0.001 0.000 0.272 337 V C 0.344 176.449 176.094 0.018 0.000 1.036 337 V CA -0.388 61.922 62.300 0.016 0.000 0.880 337 V CB 1.251 33.082 31.823 0.014 0.000 0.991 337 V HN 0.778 nan 8.190 nan 0.000 0.460 338 S N 6.590 122.303 115.700 0.021 0.000 2.505 338 S HA 0.596 5.067 4.470 0.001 0.000 0.276 338 S C -0.099 174.516 174.600 0.024 0.000 1.274 338 S CA -0.254 57.961 58.200 0.024 0.000 1.053 338 S CB 0.200 63.416 63.200 0.027 0.000 0.919 338 S HN 0.676 nan 8.310 nan 0.000 0.490 339 I N 0.969 121.555 120.570 0.026 0.000 2.730 339 I HA 0.687 4.858 4.170 0.001 0.000 0.298 339 I C -2.464 173.673 176.117 0.033 0.000 1.089 339 I CA -2.552 58.764 61.300 0.027 0.000 1.041 339 I CB 1.528 39.542 38.000 0.024 0.000 1.235 339 I HN 0.335 nan 8.210 nan 0.000 0.423 340 P HA 0.222 nan 4.420 nan 0.000 0.274 340 P C -1.173 176.154 177.300 0.045 0.000 1.231 340 P CA -0.296 62.828 63.100 0.040 0.000 0.790 340 P CB 0.810 32.532 31.700 0.036 0.000 0.951 341 Q N 0.651 120.486 119.800 0.057 0.000 2.313 341 Q HA 0.330 4.671 4.340 0.001 0.000 0.266 341 Q C 0.529 176.564 176.000 0.058 0.000 0.989 341 Q CA -0.003 55.843 55.803 0.071 0.000 0.890 341 Q CB 0.711 29.514 28.738 0.107 0.000 1.200 341 Q HN 0.618 nan 8.270 nan 0.000 0.396 342 S N 1.263 116.997 115.700 0.056 0.000 2.851 342 S HA 0.392 4.863 4.470 0.001 0.000 0.317 342 S C 0.703 175.333 174.600 0.050 0.000 1.144 342 S CA -0.895 57.331 58.200 0.044 0.000 0.862 342 S CB 0.387 63.606 63.200 0.032 0.000 1.259 342 S HN 0.731 nan 8.310 nan 0.000 0.564 343 I N 1.177 121.770 120.570 0.038 0.000 2.454 343 I HA -0.150 4.021 4.170 0.001 0.000 0.254 343 I C 1.947 178.085 176.117 0.035 0.000 1.156 343 I CA 1.356 62.679 61.300 0.037 0.000 1.433 343 I CB -0.284 37.730 38.000 0.024 0.000 1.082 343 I HN 0.710 nan 8.210 nan 0.000 0.432 344 S N 0.352 116.070 115.700 0.029 0.000 2.402 344 S HA -0.144 4.327 4.470 0.001 0.000 0.229 344 S C 1.627 176.240 174.600 0.021 0.000 1.021 344 S CA 1.304 59.517 58.200 0.021 0.000 0.974 344 S CB -0.088 63.122 63.200 0.017 0.000 0.800 344 S HN 0.510 nan 8.310 nan 0.000 0.484 345 E N 0.305 120.525 120.200 0.034 0.000 2.251 345 E HA 0.026 4.377 4.350 0.001 0.000 0.194 345 E C 2.106 178.734 176.600 0.047 0.000 0.964 345 E CA 1.013 57.431 56.400 0.030 0.000 0.868 345 E CB -0.156 29.569 29.700 0.042 0.000 0.828 345 E HN 0.574 nan 8.360 nan 0.000 0.481 346 T N -1.500 113.127 114.554 0.121 0.000 3.129 346 T HA 0.049 4.400 4.350 0.001 0.000 0.251 346 T C 0.909 175.736 174.700 0.212 0.000 1.117 346 T CA 0.362 62.622 62.100 0.267 0.000 1.034 346 T CB -0.417 68.620 68.868 0.282 0.000 0.968 346 T HN 0.129 nan 8.240 nan 0.000 0.526 347 T N -1.659 112.948 114.554 0.090 0.000 2.950 347 T HA 0.786 5.137 4.350 0.001 0.000 0.288 347 T C -0.006 174.700 174.700 0.010 0.000 1.035 347 T CA -0.486 61.648 62.100 0.056 0.000 1.028 347 T CB 1.964 70.852 68.868 0.034 0.000 1.109 347 T HN 0.503 nan 8.240 nan 0.000 0.514 348 G N 0.585 109.382 108.800 -0.005 0.000 2.576 348 G HA2 0.645 4.606 3.960 0.001 0.000 0.290 348 G HA3 0.645 4.606 3.960 0.001 0.000 0.290 348 G C -3.109 171.745 174.900 -0.078 0.000 1.442 348 G CA -1.162 43.920 45.100 -0.031 0.000 0.792 348 G HN 0.797 nan 8.290 nan 0.000 0.491 349 P HA 0.220 nan 4.420 nan 0.000 0.271 349 P C -1.065 175.966 177.300 -0.449 0.000 1.218 349 P CA -0.410 62.464 63.100 -0.377 0.000 0.780 349 P CB 1.232 32.577 31.700 -0.591 0.000 0.901 350 N N 1.971 120.394 118.700 -0.462 0.000 2.417 350 N HA 0.198 4.939 4.740 0.001 0.000 0.274 350 N C -0.722 174.560 175.510 -0.379 0.000 0.987 350 N CA -0.448 52.437 53.050 -0.274 0.000 0.912 350 N CB 0.524 38.931 38.487 -0.132 0.000 1.177 350 N HN 0.217 nan 8.380 nan 0.000 0.490 351 F N 1.411 121.388 119.950 0.045 0.000 2.668 351 F HA 0.218 4.746 4.527 0.001 0.000 0.297 351 F C 1.963 177.821 175.800 0.096 0.000 1.124 351 F CA -0.322 57.721 58.000 0.072 0.000 1.353 351 F CB 0.438 39.522 39.000 0.140 0.000 0.992 351 F HN 0.412 nan 8.300 nan 0.000 0.524 352 S N -0.911 114.836 115.700 0.078 0.000 2.419 352 S HA -0.196 4.274 4.470 0.001 0.000 0.233 352 S C 1.205 175.762 174.600 -0.071 0.000 1.016 352 S CA 1.284 59.460 58.200 -0.040 0.000 0.974 352 S CB -0.436 62.586 63.200 -0.297 0.000 0.786 352 S HN 0.579 nan 8.310 nan 0.000 0.492 353 H N -0.554 118.591 119.070 0.124 0.000 2.520 353 H HA 0.353 4.910 4.556 0.002 0.000 0.284 353 H C -0.187 175.147 175.328 0.010 0.000 1.037 353 H CA -0.591 55.497 56.048 0.067 0.000 1.168 353 H CB 0.200 29.981 29.762 0.032 0.000 1.497 353 H HN 0.141 nan 8.280 nan 0.000 0.547 354 L N 1.521 122.764 121.223 0.034 0.000 2.380 354 L HA 0.291 4.632 4.340 0.001 0.000 0.273 354 L C 0.870 177.483 176.870 -0.428 0.000 1.138 354 L CA -0.164 54.539 54.840 -0.229 0.000 0.832 354 L CB 0.772 42.596 42.059 -0.393 0.000 1.124 354 L HN 0.158 nan 8.230 nan 0.000 0.454 355 G N 5.099 113.726 108.800 -0.289 0.000 2.519 355 G HA2 0.265 4.226 3.960 0.001 0.000 0.306 355 G HA3 0.265 4.226 3.960 0.001 0.000 0.306 355 G C -0.528 174.241 174.900 -0.218 0.000 0.965 355 G CA -0.351 44.648 45.100 -0.169 0.000 1.291 355 G HN 0.431 nan 8.290 nan 0.000 0.450 356 F N 1.536 121.517 119.950 0.053 0.000 2.399 356 F HA 0.479 5.007 4.527 0.002 0.000 0.342 356 F C 1.296 177.120 175.800 0.039 0.000 1.106 356 F CA -0.209 57.821 58.000 0.050 0.000 1.196 356 F CB 1.277 40.310 39.000 0.056 0.000 1.163 356 F HN 0.472 nan 8.300 nan 0.000 0.547 357 G N 0.524 109.462 108.800 0.230 0.000 2.537 357 G HA2 0.420 4.381 3.960 0.001 0.000 0.273 357 G HA3 0.420 4.381 3.960 0.001 0.000 0.273 357 G C 0.677 175.629 174.900 0.087 0.000 1.189 357 G CA -0.225 44.946 45.100 0.118 0.000 0.881 357 G HN 0.891 nan 8.290 nan 0.000 0.535 358 A N -0.232 122.543 122.820 -0.075 0.000 2.015 358 A HA -0.012 4.309 4.320 0.001 0.000 0.219 358 A C 1.427 178.810 177.584 -0.335 0.000 1.163 358 A CA 1.147 53.039 52.037 -0.241 0.000 0.646 358 A CB -0.279 18.445 19.000 -0.461 0.000 0.806 358 A HN 0.637 nan 8.150 nan 0.000 0.448 359 H N -1.092 118.025 119.070 0.079 0.000 2.475 359 H HA 0.155 4.711 4.556 0.001 0.000 0.276 359 H C 0.095 175.423 175.328 -0.001 0.000 1.126 359 H CA -0.210 55.818 56.048 -0.033 0.000 1.023 359 H CB 0.110 29.863 29.762 -0.015 0.000 1.669 359 H HN 0.372 nan 8.280 nan 0.000 0.573 360 D N 0.437 120.947 120.400 0.183 0.000 2.218 360 D HA -0.115 4.526 4.640 0.001 0.000 0.204 360 D C 1.838 178.313 176.300 0.292 0.000 0.976 360 D CA 1.163 55.306 54.000 0.240 0.000 0.853 360 D CB 0.073 41.060 40.800 0.311 0.000 0.939 360 D HN 0.749 nan 8.370 nan 0.000 0.481 361 H N -2.536 116.667 119.070 0.221 0.000 2.575 361 H HA 0.230 4.786 4.556 0.001 0.000 0.267 361 H C -0.074 175.465 175.328 0.352 0.000 0.966 361 H CA -0.235 55.994 56.048 0.302 0.000 1.165 361 H CB 0.291 30.064 29.762 0.019 0.000 1.433 361 H HN -0.206 nan 8.280 nan 0.000 0.544 362 D N 1.147 121.438 120.400 -0.182 0.000 2.473 362 D HA 0.090 4.731 4.640 0.001 0.000 0.226 362 D C 0.279 176.623 176.300 0.073 0.000 1.089 362 D CA -0.495 53.465 54.000 -0.067 0.000 0.883 362 D CB 0.941 41.633 40.800 -0.179 0.000 1.029 362 D HN 0.216 nan 8.370 nan 0.000 0.517 363 L N 3.376 124.689 121.223 0.150 0.000 2.610 363 L HA 0.016 4.357 4.340 0.001 0.000 0.232 363 L C 1.906 178.918 176.870 0.235 0.000 1.149 363 L CA 0.449 55.378 54.840 0.149 0.000 0.872 363 L CB -0.197 41.970 42.059 0.180 0.000 0.992 363 L HN 0.401 nan 8.230 nan 0.000 0.447 364 L N -1.552 119.783 121.223 0.185 0.000 2.446 364 L HA 0.075 4.416 4.340 0.001 0.000 0.219 364 L C 1.597 178.521 176.870 0.092 0.000 1.116 364 L CA 1.321 56.260 54.840 0.165 0.000 0.844 364 L CB 0.081 42.207 42.059 0.111 0.000 0.970 364 L HN 0.193 nan 8.230 nan 0.000 0.457 365 L N -1.482 119.761 121.223 0.033 0.000 2.948 365 L HA 0.164 4.504 4.340 0.001 0.000 0.259 365 L C 1.297 178.155 176.870 -0.020 0.000 1.136 365 L CA 0.104 54.904 54.840 -0.067 0.000 0.959 365 L CB -0.087 41.791 42.059 -0.302 0.000 1.370 365 L HN 0.249 nan 8.230 nan 0.000 0.552 366 N N 0.150 118.891 118.700 0.069 0.000 2.521 366 N HA -0.152 4.589 4.740 0.001 0.000 0.188 366 N C 0.411 176.016 175.510 0.159 0.000 1.146 366 N CA 0.683 53.804 53.050 0.117 0.000 0.893 366 N CB -0.072 38.492 38.487 0.129 0.000 0.975 366 N HN 0.268 nan 8.380 nan 0.000 0.451 367 F N 0.433 120.365 119.950 -0.030 0.000 2.576 367 F HA 0.364 4.892 4.527 0.002 0.000 0.365 367 F C -0.511 175.286 175.800 -0.006 0.000 1.506 367 F CA -1.080 56.900 58.000 -0.034 0.000 1.113 367 F CB 0.004 38.955 39.000 -0.082 0.000 1.293 367 F HN -0.045 nan 8.300 nan 0.000 0.540 368 N N 1.417 120.104 118.700 -0.022 0.000 2.420 368 N HA 0.079 4.820 4.740 0.001 0.000 0.262 368 N C -0.094 175.354 175.510 -0.104 0.000 1.144 368 N CA 0.187 53.220 53.050 -0.029 0.000 0.952 368 N CB 0.365 38.828 38.487 -0.040 0.000 1.081 368 N HN 0.351 nan 8.380 nan 0.000 0.480 369 N N 2.804 121.472 118.700 -0.055 0.000 2.497 369 N HA 0.159 4.900 4.740 0.001 0.000 0.284 369 N C 0.308 175.805 175.510 -0.021 0.000 1.459 369 N CA 0.160 53.168 53.050 -0.071 0.000 0.899 369 N CB 1.141 39.585 38.487 -0.072 0.000 1.316 369 N HN 0.870 nan 8.380 nan 0.000 0.500 370 G N -0.661 108.130 108.800 -0.015 0.000 2.179 370 G HA2 -0.131 3.830 3.960 0.001 0.000 0.220 370 G HA3 -0.131 3.830 3.960 0.001 0.000 0.220 370 G C 0.280 175.185 174.900 0.009 0.000 0.990 370 G CA -0.178 44.919 45.100 -0.004 0.000 0.646 370 G HN 0.683 nan 8.290 nan 0.000 0.517 371 G N -1.405 107.407 108.800 0.021 0.000 2.619 371 G HA2 0.679 4.640 3.960 0.001 0.000 0.305 371 G HA3 0.679 4.640 3.960 0.001 0.000 0.305 371 G C -1.820 173.106 174.900 0.044 0.000 1.330 371 G CA -0.644 44.474 45.100 0.029 0.000 0.789 371 G HN 0.747 nan 8.290 nan 0.000 0.487 372 L N 1.169 122.417 121.223 0.043 0.000 2.334 372 L HA 0.626 4.967 4.340 0.001 0.000 0.275 372 L C -2.007 174.899 176.870 0.061 0.000 1.036 372 L CA -1.874 52.997 54.840 0.051 0.000 0.807 372 L CB 1.478 43.554 42.059 0.030 0.000 1.231 372 L HN 0.252 nan 8.230 nan 0.000 0.438 373 P HA 0.285 nan 4.420 nan 0.000 0.274 373 P C -0.712 176.571 177.300 -0.028 0.000 1.231 373 P CA -0.161 62.968 63.100 0.047 0.000 0.790 373 P CB 0.515 32.251 31.700 0.060 0.000 0.951 374 I N 1.755 122.293 120.570 -0.055 0.000 2.371 374 I HA 0.586 4.757 4.170 0.001 0.000 0.290 374 I C 0.977 177.017 176.117 -0.127 0.000 1.028 374 I CA 0.657 61.916 61.300 -0.067 0.000 1.345 374 I CB 0.440 38.415 38.000 -0.043 0.000 1.407 374 I HN 0.548 nan 8.210 nan 0.000 0.501 375 G N 4.696 113.430 108.800 -0.110 0.000 2.356 375 G HA2 0.048 4.009 3.960 0.001 0.000 0.300 375 G HA3 0.048 4.009 3.960 0.001 0.000 0.300 375 G C -1.483 173.357 174.900 -0.100 0.000 1.331 375 G CA -0.995 44.023 45.100 -0.135 0.000 0.905 375 G HN 0.532 nan 8.290 nan 0.000 0.587 376 E N 0.830 120.968 120.200 -0.102 0.000 2.166 376 E HA 0.287 4.638 4.350 0.001 0.000 0.279 376 E C 0.257 176.835 176.600 -0.038 0.000 1.095 376 E CA -0.133 56.230 56.400 -0.062 0.000 0.888 376 E CB 0.743 30.403 29.700 -0.067 0.000 1.041 376 E HN 0.357 nan 8.360 nan 0.000 0.414 377 R N 3.637 124.133 120.500 -0.006 0.000 2.404 377 R HA 0.219 4.560 4.340 0.001 0.000 0.315 377 R C 0.258 176.600 176.300 0.071 0.000 1.032 377 R CA 0.171 56.289 56.100 0.029 0.000 0.992 377 R CB -0.301 30.017 30.300 0.031 0.000 0.959 377 R HN 0.531 nan 8.270 nan 0.000 0.428 378 I N -0.863 119.775 120.570 0.114 0.000 3.042 378 I HA 0.580 4.751 4.170 0.001 0.000 0.310 378 I C -0.639 175.611 176.117 0.222 0.000 1.117 378 I CA -1.343 60.072 61.300 0.192 0.000 1.003 378 I CB 2.054 40.234 38.000 0.301 0.000 1.228 378 I HN 0.360 nan 8.210 nan 0.000 0.443 379 I N 3.583 124.299 120.570 0.244 0.000 2.433 379 I HA 0.430 4.601 4.170 0.001 0.000 0.292 379 I C -0.852 175.459 176.117 0.322 0.000 1.001 379 I CA -1.018 60.430 61.300 0.247 0.000 1.119 379 I CB 2.117 40.214 38.000 0.163 0.000 1.289 379 I HN 0.307 nan 8.210 nan 0.000 0.438 380 V N 6.241 126.388 119.914 0.390 0.000 2.313 380 V HA 0.709 4.830 4.120 0.001 0.000 0.278 380 V C 0.171 176.493 176.094 0.380 0.000 1.017 380 V CA -0.261 62.313 62.300 0.457 0.000 0.823 380 V CB 1.039 33.206 31.823 0.573 0.000 1.010 380 V HN 0.837 nan 8.190 nan 0.000 0.443 381 A N 3.715 126.625 122.820 0.149 0.000 2.435 381 A HA 1.091 5.412 4.320 0.001 0.000 0.296 381 A C 0.099 177.489 177.584 -0.322 0.000 1.147 381 A CA -0.105 51.809 52.037 -0.205 0.000 0.775 381 A CB 2.213 21.157 19.000 -0.093 0.000 1.340 381 A HN 1.377 nan 8.150 nan 0.000 0.427 382 G N -0.523 107.905 108.800 -0.620 0.000 2.321 382 G HA2 0.509 4.470 3.960 0.001 0.000 0.296 382 G HA3 0.509 4.470 3.960 0.001 0.000 0.296 382 G C -1.586 173.180 174.900 -0.224 0.000 1.287 382 G CA -0.722 44.210 45.100 -0.280 0.000 0.846 382 G HN 0.767 nan 8.290 nan 0.000 0.508 383 R N -0.878 119.541 120.500 -0.136 0.000 2.750 383 R HA 0.676 5.016 4.340 0.001 0.000 0.281 383 R C -1.294 174.956 176.300 -0.084 0.000 0.972 383 R CA -0.634 55.292 56.100 -0.289 0.000 0.912 383 R CB 2.311 32.250 30.300 -0.601 0.000 1.187 383 R HN 0.391 nan 8.270 nan 0.000 0.464 384 V N 5.208 125.088 119.914 -0.056 0.000 2.334 384 V HA 0.338 4.458 4.120 0.001 0.000 0.281 384 V C 0.015 176.074 176.094 -0.058 0.000 1.016 384 V CA -0.576 61.708 62.300 -0.027 0.000 0.832 384 V CB 1.077 32.919 31.823 0.032 0.000 0.999 384 V HN 0.565 nan 8.190 nan 0.000 0.439 385 V N 1.507 121.383 119.914 -0.062 0.000 3.046 385 V HA 0.845 4.966 4.120 0.001 0.000 0.316 385 V C -0.429 175.661 176.094 -0.007 0.000 1.104 385 V CA -0.810 61.467 62.300 -0.039 0.000 1.006 385 V CB 2.232 34.021 31.823 -0.056 0.000 1.058 385 V HN 0.737 nan 8.190 nan 0.000 0.440 386 D N 0.523 120.941 120.400 0.029 0.000 2.529 386 D HA 0.245 4.886 4.640 0.001 0.000 0.273 386 D C 0.749 177.046 176.300 -0.005 0.000 1.197 386 D CA -0.436 53.594 54.000 0.050 0.000 1.070 386 D CB 0.998 41.878 40.800 0.133 0.000 1.134 386 D HN 0.608 nan 8.370 nan 0.000 0.590 387 Q N -1.410 118.346 119.800 -0.074 0.000 2.364 387 Q HA -0.116 4.225 4.340 0.001 0.000 0.207 387 Q C 0.969 176.808 176.000 -0.268 0.000 0.970 387 Q CA 1.073 56.746 55.803 -0.217 0.000 0.888 387 Q CB -0.249 28.292 28.738 -0.329 0.000 0.951 387 Q HN 0.534 nan 8.270 nan 0.000 0.469 388 Y N -1.119 119.170 120.300 -0.019 0.000 2.466 388 Y HA 0.171 4.723 4.550 0.002 0.000 0.272 388 Y C 1.547 177.433 175.900 -0.023 0.000 1.169 388 Y CA 0.231 58.318 58.100 -0.022 0.000 1.285 388 Y CB 0.860 39.308 38.460 -0.021 0.000 1.078 388 Y HN 0.190 nan 8.280 nan 0.000 0.523 389 G N 0.837 109.691 108.800 0.090 0.000 2.157 389 G HA2 -0.316 3.645 3.960 0.001 0.000 0.248 389 G HA3 -0.316 3.645 3.960 0.001 0.000 0.248 389 G C 0.230 175.154 174.900 0.040 0.000 0.979 389 G CA -0.019 45.105 45.100 0.042 0.000 0.650 389 G HN 0.319 nan 8.290 nan 0.000 0.529 390 K N 1.228 121.671 120.400 0.071 0.000 2.297 390 K HA 0.468 4.789 4.320 0.001 0.000 0.286 390 K C -2.278 174.336 176.600 0.024 0.000 1.053 390 K CA -1.830 54.484 56.287 0.047 0.000 0.940 390 K CB 0.937 33.475 32.500 0.062 0.000 1.019 390 K HN 0.030 nan 8.250 nan 0.000 0.475 391 P HA -0.034 nan 4.420 nan 0.000 0.269 391 P C -1.126 176.178 177.300 0.007 0.000 1.209 391 P CA -0.364 62.722 63.100 -0.023 0.000 0.776 391 P CB 0.711 32.391 31.700 -0.032 0.000 0.876 392 V N 5.131 125.049 119.914 0.007 0.000 2.277 392 V HA 0.271 4.392 4.120 0.001 0.000 0.269 392 V C -1.831 174.285 176.094 0.036 0.000 1.036 392 V CA -1.633 60.689 62.300 0.037 0.000 0.821 392 V CB 0.717 32.570 31.823 0.050 0.000 1.052 392 V HN 0.576 nan 8.190 nan 0.000 0.462 393 P HA 0.304 nan 4.420 nan 0.000 0.281 393 P C -0.142 177.187 177.300 0.049 0.000 1.249 393 P CA -0.377 62.746 63.100 0.038 0.000 0.810 393 P CB 0.567 32.286 31.700 0.032 0.000 1.008 394 N N -2.322 116.405 118.700 0.046 0.000 2.727 394 N HA -0.149 4.592 4.740 0.001 0.000 0.249 394 N C -0.279 175.293 175.510 0.102 0.000 1.048 394 N CA 0.921 54.006 53.050 0.058 0.000 0.714 394 N CB -1.722 36.790 38.487 0.041 0.000 0.959 394 N HN 0.455 nan 8.380 nan 0.000 0.544 395 T N 0.155 114.770 114.554 0.103 0.000 2.929 395 T HA 0.552 4.903 4.350 0.001 0.000 0.284 395 T C -0.408 174.378 174.700 0.143 0.000 1.014 395 T CA -0.714 61.472 62.100 0.143 0.000 1.051 395 T CB 1.002 69.938 68.868 0.112 0.000 1.028 395 T HN 0.209 nan 8.240 nan 0.000 0.485 396 L N 5.381 126.715 121.223 0.186 0.000 2.281 396 L HA 0.567 4.908 4.340 0.001 0.000 0.285 396 L C -0.990 175.923 176.870 0.071 0.000 1.074 396 L CA -0.004 54.895 54.840 0.098 0.000 0.817 396 L CB 0.657 42.666 42.059 -0.084 0.000 1.168 396 L HN 0.360 nan 8.230 nan 0.000 0.434 397 V N 5.467 125.430 119.914 0.081 0.000 2.378 397 V HA 0.468 4.589 4.120 0.001 0.000 0.288 397 V C -0.216 175.984 176.094 0.177 0.000 1.016 397 V CA -0.662 61.708 62.300 0.115 0.000 0.840 397 V CB 1.285 33.143 31.823 0.058 0.000 0.994 397 V HN 0.762 nan 8.190 nan 0.000 0.431 398 E N 5.007 125.257 120.200 0.085 0.000 2.212 398 E HA 0.816 5.167 4.350 0.001 0.000 0.268 398 E C -0.733 175.770 176.600 -0.161 0.000 0.902 398 E CA -0.841 55.583 56.400 0.040 0.000 0.779 398 E CB 2.422 32.172 29.700 0.083 0.000 1.172 398 E HN 0.731 nan 8.360 nan 0.000 0.409 399 M N 0.529 119.957 119.600 -0.286 0.000 2.484 399 M HA 0.711 5.192 4.480 0.001 0.000 0.289 399 M C -1.970 174.288 176.300 -0.070 0.000 1.206 399 M CA -0.703 54.285 55.300 -0.520 0.000 0.892 399 M CB 1.248 33.014 32.600 -1.389 0.000 1.712 399 M HN 0.556 nan 8.290 nan 0.000 0.462 400 W N 1.134 122.254 121.300 -0.300 0.000 3.217 400 W HA 0.844 5.505 4.660 0.002 0.000 0.323 400 W C -1.681 174.813 176.519 -0.041 0.000 1.216 400 W CA -0.470 56.772 57.345 -0.173 0.000 1.194 400 W CB 0.881 30.250 29.460 -0.152 0.000 1.397 400 W HN 1.162 nan 8.180 nan 0.000 0.537 401 Q N 1.909 121.772 119.800 0.105 0.000 2.707 401 Q HA 0.842 5.183 4.340 0.001 0.000 0.307 401 Q C -1.272 174.816 176.000 0.145 0.000 0.934 401 Q CA -1.296 54.548 55.803 0.068 0.000 0.753 401 Q CB 1.648 30.410 28.738 0.040 0.000 1.478 401 Q HN 0.846 nan 8.270 nan 0.000 0.458 402 A N 0.879 123.767 122.820 0.113 0.000 2.242 402 A HA 0.602 4.923 4.320 0.001 0.000 0.304 402 A C -0.298 177.406 177.584 0.201 0.000 1.100 402 A CA -0.218 51.900 52.037 0.135 0.000 0.860 402 A CB 0.174 19.237 19.000 0.105 0.000 1.168 402 A HN 0.825 nan 8.150 nan 0.000 0.503 403 N N -0.522 118.265 118.700 0.145 0.000 2.381 403 N HA 0.380 5.121 4.740 0.001 0.000 0.289 403 N C 0.858 176.293 175.510 -0.124 0.000 1.288 403 N CA 0.205 53.218 53.050 -0.063 0.000 0.960 403 N CB -0.078 38.419 38.487 0.015 0.000 1.116 403 N HN 0.611 nan 8.380 nan 0.000 0.557 404 A N -1.833 120.867 122.820 -0.200 0.000 2.178 404 A HA 0.097 4.417 4.320 0.001 0.000 0.218 404 A C 1.682 179.249 177.584 -0.027 0.000 1.157 404 A CA 1.463 53.420 52.037 -0.134 0.000 0.689 404 A CB -1.348 17.562 19.000 -0.150 0.000 0.787 404 A HN 0.815 nan 8.150 nan 0.000 0.465 405 G N -2.760 106.057 108.800 0.029 0.000 3.044 405 G HA2 0.396 4.357 3.960 0.001 0.000 0.223 405 G HA3 0.396 4.357 3.960 0.001 0.000 0.223 405 G C 1.020 176.089 174.900 0.282 0.000 1.123 405 G CA 0.487 45.658 45.100 0.119 0.000 0.765 405 G HN 1.538 nan 8.290 nan 0.000 0.546 406 G N -0.337 108.615 108.800 0.254 0.000 2.176 406 G HA2 -0.234 3.726 3.960 0.001 0.000 0.232 406 G HA3 -0.234 3.726 3.960 0.001 0.000 0.232 406 G C 0.365 175.418 174.900 0.255 0.000 0.986 406 G CA 0.140 45.467 45.100 0.379 0.000 0.643 406 G HN 0.635 nan 8.290 nan 0.000 0.522 407 R N 1.582 122.199 120.500 0.196 0.000 2.265 407 R HA 0.595 4.936 4.340 0.001 0.000 0.314 407 R C 0.158 176.479 176.300 0.036 0.000 1.053 407 R CA -0.188 55.979 56.100 0.113 0.000 0.931 407 R CB 0.303 30.653 30.300 0.082 0.000 1.024 407 R HN 0.445 nan 8.270 nan 0.000 0.457 408 E N 2.896 123.075 120.200 -0.034 0.000 2.214 408 E HA 0.236 4.587 4.350 0.001 0.000 0.274 408 E C -0.554 176.047 176.600 0.002 0.000 0.977 408 E CA -0.931 55.454 56.400 -0.024 0.000 0.827 408 E CB 1.623 31.275 29.700 -0.080 0.000 1.130 408 E HN 0.340 nan 8.360 nan 0.000 0.394 409 R N 3.041 123.530 120.500 -0.019 0.000 3.268 409 R HA 0.053 4.394 4.340 0.001 0.000 0.217 409 R C -0.814 175.490 176.300 0.007 0.000 1.568 409 R CA 0.174 56.245 56.100 -0.048 0.000 1.322 409 R CB -0.328 29.866 30.300 -0.178 0.000 1.280 409 R HN 0.436 nan 8.270 nan 0.000 0.667 410 H N 1.071 120.104 119.070 -0.062 0.000 3.046 410 H HA 0.137 4.694 4.556 0.002 0.000 0.361 410 H C -0.160 175.148 175.328 -0.033 0.000 1.235 410 H CA -0.642 55.373 56.048 -0.053 0.000 1.146 410 H CB 1.723 31.450 29.762 -0.058 0.000 1.859 410 H HN 0.153 nan 8.280 nan 0.000 0.548 411 K N 1.471 121.898 120.400 0.044 0.000 2.211 411 K HA -0.006 4.315 4.320 0.001 0.000 0.203 411 K C 1.254 177.959 176.600 0.175 0.000 1.050 411 K CA 1.369 57.706 56.287 0.083 0.000 0.945 411 K CB 0.044 32.537 32.500 -0.011 0.000 0.732 411 K HN 0.514 nan 8.250 nan 0.000 0.451 412 N N 0.253 119.161 118.700 0.346 0.000 2.412 412 N HA -0.071 4.670 4.740 0.001 0.000 0.184 412 N C -0.355 175.187 175.510 0.053 0.000 1.101 412 N CA 0.025 53.155 53.050 0.133 0.000 0.881 412 N CB 0.239 38.754 38.487 0.046 0.000 0.969 412 N HN 0.058 nan 8.380 nan 0.000 0.459 413 D N 1.012 121.448 120.400 0.061 0.000 2.393 413 D HA 0.101 4.742 4.640 0.001 0.000 0.232 413 D C -0.023 176.313 176.300 0.059 0.000 1.192 413 D CA -0.271 53.745 54.000 0.026 0.000 0.882 413 D CB 0.400 41.194 40.800 -0.011 0.000 1.038 413 D HN -0.115 nan 8.370 nan 0.000 0.499 414 R N 3.338 123.880 120.500 0.071 0.000 2.694 414 R HA 0.075 4.416 4.340 0.001 0.000 0.334 414 R C -0.306 176.068 176.300 0.123 0.000 1.143 414 R CA -0.669 55.476 56.100 0.076 0.000 1.073 414 R CB -1.072 29.263 30.300 0.058 0.000 1.366 414 R HN 0.428 nan 8.270 nan 0.000 0.577 415 Y N 2.124 122.420 120.300 -0.006 0.000 2.442 415 Y HA -0.027 4.524 4.550 0.002 0.000 0.330 415 Y C 1.631 177.543 175.900 0.021 0.000 1.129 415 Y CA -0.938 57.166 58.100 0.006 0.000 1.365 415 Y CB 0.778 39.237 38.460 -0.002 0.000 1.233 415 Y HN 0.190 nan 8.280 nan 0.000 0.529 416 L N 3.510 124.564 121.223 -0.281 0.000 2.450 416 L HA 0.183 4.524 4.340 0.001 0.000 0.224 416 L C 0.804 177.430 176.870 -0.407 0.000 1.149 416 L CA 0.704 55.368 54.840 -0.293 0.000 0.816 416 L CB -0.761 41.210 42.059 -0.146 0.000 0.932 416 L HN 0.631 nan 8.230 nan 0.000 0.449 417 A N 2.278 124.641 122.820 -0.762 0.000 2.450 417 A HA 0.465 4.786 4.320 0.001 0.000 0.255 417 A C -1.978 175.485 177.584 -0.201 0.000 1.096 417 A CA -1.189 50.582 52.037 -0.442 0.000 0.778 417 A CB -0.465 18.274 19.000 -0.435 0.000 1.031 417 A HN 0.264 nan 8.150 nan 0.000 0.494 418 P HA 0.203 nan 4.420 nan 0.000 0.272 418 P C -0.376 176.916 177.300 -0.014 0.000 1.240 418 P CA -0.173 62.898 63.100 -0.049 0.000 0.791 418 P CB 0.646 32.327 31.700 -0.032 0.000 0.978 419 L N 0.895 122.121 121.223 0.006 0.000 2.439 419 L HA 0.249 4.590 4.340 0.001 0.000 0.261 419 L C 1.007 177.905 176.870 0.046 0.000 1.153 419 L CA -0.096 54.761 54.840 0.029 0.000 0.808 419 L CB 0.238 42.315 42.059 0.030 0.000 1.126 419 L HN 0.366 nan 8.230 nan 0.000 0.460 420 D N 2.767 123.212 120.400 0.075 0.000 2.392 420 D HA 0.190 4.831 4.640 0.001 0.000 0.228 420 D C -1.692 174.698 176.300 0.150 0.000 1.074 420 D CA -1.881 52.179 54.000 0.100 0.000 0.838 420 D CB 1.845 42.709 40.800 0.108 0.000 1.067 420 D HN 0.216 nan 8.370 nan 0.000 0.511 421 P HA -0.086 nan 4.420 nan 0.000 0.223 421 P C 0.096 177.596 177.300 0.333 0.000 1.144 421 P CA 0.809 64.040 63.100 0.219 0.000 0.783 421 P CB 0.382 32.162 31.700 0.133 0.000 0.771 422 N N -2.022 116.855 118.700 0.294 0.000 2.203 422 N HA 0.152 4.893 4.740 0.001 0.000 0.207 422 N C -0.615 175.159 175.510 0.440 0.000 1.130 422 N CA -0.279 52.972 53.050 0.336 0.000 0.861 422 N CB 0.089 38.693 38.487 0.194 0.000 1.005 422 N HN 0.044 nan 8.380 nan 0.000 0.507 423 F N -0.477 119.554 119.950 0.135 0.000 2.518 423 F HA 0.566 5.094 4.527 0.001 0.000 0.323 423 F C 0.882 176.368 175.800 -0.522 0.000 1.129 423 F CA -0.953 57.004 58.000 -0.073 0.000 0.920 423 F CB 1.536 40.501 39.000 -0.058 0.000 1.160 423 F HN -0.100 nan 8.300 nan 0.000 0.440 424 G N 1.717 109.781 108.800 -1.226 0.000 2.645 424 G HA2 0.370 4.331 3.960 0.001 0.000 0.207 424 G HA3 0.370 4.331 3.960 0.001 0.000 0.207 424 G C 0.968 175.288 174.900 -0.967 0.000 1.145 424 G CA 0.291 44.617 45.100 -1.291 0.000 0.831 424 G HN 1.698 nan 8.290 nan 0.000 0.563 425 G N -1.214 106.845 108.800 -1.236 0.000 2.134 425 G HA2 -0.084 3.877 3.960 0.001 0.000 0.209 425 G HA3 -0.084 3.877 3.960 0.001 0.000 0.209 425 G C -0.142 174.589 174.900 -0.281 0.000 0.993 425 G CA 0.074 44.735 45.100 -0.732 0.000 0.669 425 G HN 1.006 nan 8.290 nan 0.000 0.519 426 V N -0.332 119.428 119.914 -0.256 0.000 2.604 426 V HA 0.967 5.087 4.120 0.001 0.000 0.305 426 V C 0.604 176.657 176.094 -0.068 0.000 1.043 426 V CA -0.036 62.200 62.300 -0.106 0.000 0.888 426 V CB 1.864 33.633 31.823 -0.090 0.000 0.995 426 V HN 1.199 nan 8.190 nan 0.000 0.429 427 G N 3.388 112.155 108.800 -0.056 0.000 2.718 427 G HA2 0.835 4.796 3.960 0.001 0.000 0.295 427 G HA3 0.835 4.796 3.960 0.001 0.000 0.295 427 G C -1.284 173.710 174.900 0.157 0.000 1.421 427 G CA -0.886 44.246 45.100 0.052 0.000 0.902 427 G HN 0.888 nan 8.290 nan 0.000 0.501 431 T N -0.303 114.237 114.554 -0.024 0.000 2.926 431 T HA 0.477 4.828 4.350 0.001 0.000 0.307 431 T C 0.144 174.853 174.700 0.015 0.000 1.059 431 T CA -0.131 61.989 62.100 0.033 0.000 1.122 431 T CB 0.594 69.508 68.868 0.078 0.000 0.972 431 T HN 0.652 nan 8.240 nan 0.000 0.545 432 D N 1.432 121.855 120.400 0.039 0.000 2.440 432 D HA 0.188 4.829 4.640 0.001 0.000 0.269 432 D C 1.334 177.664 176.300 0.051 0.000 1.249 432 D CA -0.762 53.259 54.000 0.036 0.000 1.055 432 D CB -0.258 40.569 40.800 0.044 0.000 1.104 432 D HN 0.385 nan 8.370 nan 0.000 0.561 433 S N -1.157 114.572 115.700 0.049 0.000 2.419 433 S HA -0.154 4.317 4.470 0.001 0.000 0.235 433 S C 0.763 175.397 174.600 0.057 0.000 1.019 433 S CA 1.499 59.727 58.200 0.046 0.000 0.982 433 S CB -0.393 62.830 63.200 0.039 0.000 0.789 433 S HN 0.523 nan 8.310 nan 0.000 0.490 434 D N -0.474 119.986 120.400 0.099 0.000 2.349 434 D HA 0.348 4.989 4.640 0.001 0.000 0.214 434 D C 1.171 177.464 176.300 -0.012 0.000 1.063 434 D CA 0.542 54.608 54.000 0.110 0.000 0.847 434 D CB 0.313 41.276 40.800 0.271 0.000 0.933 434 D HN 0.376 nan 8.370 nan 0.000 0.513 435 G N 0.108 108.907 108.800 -0.001 0.000 2.143 435 G HA2 -0.305 3.656 3.960 0.001 0.000 0.249 435 G HA3 -0.305 3.656 3.960 0.001 0.000 0.249 435 G C -0.206 174.627 174.900 -0.111 0.000 0.981 435 G CA -0.353 44.705 45.100 -0.069 0.000 0.665 435 G HN 0.330 nan 8.290 nan 0.000 0.528 436 Y N 0.063 120.379 120.300 0.028 0.000 2.299 436 Y HA 0.583 5.134 4.550 0.001 0.000 0.326 436 Y C 0.695 176.606 175.900 0.019 0.000 1.164 436 Y CA -0.268 57.828 58.100 -0.007 0.000 1.234 436 Y CB 0.795 39.216 38.460 -0.064 0.000 1.219 436 Y HN 0.420 nan 8.280 nan 0.000 0.497 437 Y N -0.670 119.700 120.300 0.117 0.000 2.605 437 Y HA 0.844 5.394 4.550 0.001 0.000 0.343 437 Y C -1.003 174.875 175.900 -0.037 0.000 1.036 437 Y CA -1.540 56.539 58.100 -0.034 0.000 1.065 437 Y CB 1.741 40.187 38.460 -0.024 0.000 1.288 437 Y HN 0.455 nan 8.280 nan 0.000 0.481 438 S N 1.387 116.978 115.700 -0.181 0.000 2.543 438 S HA 0.772 5.242 4.470 0.001 0.000 0.271 438 S C -1.788 172.686 174.600 -0.210 0.000 1.148 438 S CA -0.725 57.389 58.200 -0.144 0.000 0.914 438 S CB 0.893 64.049 63.200 -0.073 0.000 1.096 438 S HN 0.653 nan 8.310 nan 0.000 0.471 439 F N 0.982 121.126 119.950 0.324 0.000 2.576 439 F HA 0.663 5.191 4.527 0.001 0.000 0.313 439 F C 0.407 176.358 175.800 0.252 0.000 1.078 439 F CA -0.823 57.367 58.000 0.316 0.000 0.921 439 F CB 2.202 41.392 39.000 0.316 0.000 1.232 439 F HN 0.535 nan 8.300 nan 0.000 0.459 440 R N 1.939 122.690 120.500 0.418 0.000 2.409 440 R HA 0.630 4.971 4.340 0.001 0.000 0.313 440 R C -1.075 175.386 176.300 0.269 0.000 0.953 440 R CA 0.028 56.295 56.100 0.280 0.000 0.849 440 R CB 1.900 32.315 30.300 0.192 0.000 1.171 440 R HN 0.890 nan 8.270 nan 0.000 0.458 441 T N 2.935 117.638 114.554 0.249 0.000 2.645 441 T HA 0.525 4.876 4.350 0.001 0.000 0.300 441 T C -1.228 173.555 174.700 0.138 0.000 1.210 441 T CA -0.631 61.616 62.100 0.246 0.000 1.034 441 T CB 0.896 69.927 68.868 0.273 0.000 1.537 441 T HN 0.523 nan 8.240 nan 0.000 0.492 442 I N -0.062 120.526 120.570 0.030 0.000 2.562 442 I HA 0.668 4.839 4.170 0.001 0.000 0.301 442 I C -0.122 175.912 176.117 -0.140 0.000 1.003 442 I CA -1.072 60.152 61.300 -0.127 0.000 1.127 442 I CB 1.363 39.164 38.000 -0.331 0.000 1.304 442 I HN 0.498 nan 8.210 nan 0.000 0.446 443 K N 6.083 126.377 120.400 -0.176 0.000 2.412 443 K HA 0.266 4.587 4.320 0.001 0.000 0.284 443 K C -2.185 174.243 176.600 -0.287 0.000 1.046 443 K CA -1.362 54.732 56.287 -0.321 0.000 0.999 443 K CB 0.424 32.650 32.500 -0.457 0.000 0.941 443 K HN 0.493 nan 8.250 nan 0.000 0.474 444 P HA 0.066 nan 4.420 nan 0.000 0.272 444 P C -0.320 176.909 177.300 -0.119 0.000 1.230 444 P CA -0.370 62.654 63.100 -0.126 0.000 0.788 444 P CB 0.995 32.657 31.700 -0.062 0.000 0.949 445 G N 1.424 110.213 108.800 -0.018 0.000 2.434 445 G HA2 0.550 4.511 3.960 0.001 0.000 0.330 445 G HA3 0.550 4.511 3.960 0.001 0.000 0.330 445 G C -2.604 172.377 174.900 0.134 0.000 1.155 445 G CA -1.637 43.486 45.100 0.039 0.000 0.917 445 G HN 0.358 nan 8.290 nan 0.000 0.493 446 P HA 0.257 nan 4.420 nan 0.000 0.272 446 P C -1.468 176.027 177.300 0.324 0.000 1.240 446 P CA 0.040 63.235 63.100 0.159 0.000 0.791 446 P CB 0.706 32.509 31.700 0.172 0.000 0.978 447 Y N -2.346 118.070 120.300 0.193 0.000 2.571 447 Y HA 0.710 5.261 4.550 0.002 0.000 0.341 447 Y C -3.080 172.607 175.900 -0.355 0.000 1.076 447 Y CA -3.215 54.801 58.100 -0.140 0.000 1.029 447 Y CB 0.768 39.095 38.460 -0.222 0.000 1.308 447 Y HN 0.191 nan 8.280 nan 0.000 0.461 448 P HA 0.328 nan 4.420 nan 0.000 0.283 448 P C -1.329 175.915 177.300 -0.094 0.000 1.271 448 P CA -0.038 62.560 63.100 -0.836 0.000 0.841 448 P CB 1.885 32.683 31.700 -1.503 0.000 1.122 449 W N -0.249 120.841 121.300 -0.350 0.000 3.137 449 W HA 0.412 5.072 4.660 0.001 0.000 0.324 449 W C -1.031 175.412 176.519 -0.127 0.000 1.253 449 W CA -1.183 56.077 57.345 -0.143 0.000 1.183 449 W CB 0.350 29.802 29.460 -0.013 0.000 1.424 449 W HN 0.213 nan 8.180 nan 0.000 0.566 450 R N 2.633 123.101 120.500 -0.052 0.000 2.612 450 R HA 0.126 4.467 4.340 0.001 0.000 0.273 450 R C -0.219 175.892 176.300 -0.316 0.000 1.376 450 R CA 0.159 56.150 56.100 -0.182 0.000 1.171 450 R CB 0.105 30.367 30.300 -0.063 0.000 1.151 450 R HN 0.541 nan 8.270 nan 0.000 0.560 451 N N 0.953 119.278 118.700 -0.625 0.000 3.327 451 N HA 0.128 4.869 4.740 0.001 0.000 0.196 451 N C 0.461 175.716 175.510 -0.426 0.000 1.296 451 N CA 0.345 52.992 53.050 -0.671 0.000 1.122 451 N CB 0.288 37.914 38.487 -1.434 0.000 1.279 451 N HN 0.375 nan 8.380 nan 0.000 0.559 452 G N -0.280 108.250 108.800 -0.451 0.000 2.547 452 G HA2 0.358 4.319 3.960 0.001 0.000 0.291 452 G HA3 0.358 4.319 3.960 0.001 0.000 0.291 452 G C -1.831 172.933 174.900 -0.226 0.000 1.211 452 G CA -0.784 44.164 45.100 -0.253 0.000 0.950 452 G HN 0.284 nan 8.290 nan 0.000 0.504 453 P HA -0.011 nan 4.420 nan 0.000 0.223 453 P C 0.557 177.812 177.300 -0.074 0.000 1.151 453 P CA 1.002 64.045 63.100 -0.095 0.000 0.787 453 P CB 0.376 32.046 31.700 -0.049 0.000 0.788 454 N N -0.325 118.346 118.700 -0.048 0.000 2.646 454 N HA 0.079 4.820 4.740 0.001 0.000 0.303 454 N C -1.406 174.163 175.510 0.099 0.000 1.921 454 N CA -0.171 52.918 53.050 0.065 0.000 0.872 454 N CB -0.270 38.308 38.487 0.151 0.000 1.327 454 N HN -0.255 nan 8.380 nan 0.000 0.492 455 D N 0.282 120.599 120.400 -0.138 0.000 2.198 455 D HA 0.297 4.938 4.640 0.001 0.000 0.245 455 D C -0.688 175.572 176.300 -0.066 0.000 1.079 455 D CA 0.187 54.124 54.000 -0.105 0.000 0.854 455 D CB 0.593 41.106 40.800 -0.479 0.000 1.148 455 D HN 0.228 nan 8.370 nan 0.000 0.456 456 W N 2.430 123.833 121.300 0.173 0.000 2.683 456 W HA 0.336 4.996 4.660 0.001 0.000 0.329 456 W C 0.353 176.916 176.519 0.074 0.000 1.037 456 W CA -0.895 56.537 57.345 0.145 0.000 1.232 456 W CB 1.104 30.584 29.460 0.032 0.000 1.390 456 W HN -0.093 nan 8.180 nan 0.000 0.465 457 R N 2.944 123.450 120.500 0.009 0.000 2.490 457 R HA 0.323 4.664 4.340 0.001 0.000 0.280 457 R C -2.179 174.052 176.300 -0.116 0.000 1.077 457 R CA -2.105 53.815 56.100 -0.301 0.000 1.065 457 R CB -0.068 29.712 30.300 -0.867 0.000 1.003 457 R HN 0.134 nan 8.270 nan 0.000 0.470 458 P HA 0.110 nan 4.420 nan 0.000 0.274 458 P C -0.871 176.549 177.300 0.199 0.000 1.256 458 P CA -0.392 62.747 63.100 0.065 0.000 0.795 458 P CB 0.531 32.247 31.700 0.026 0.000 1.038 459 A N 1.904 124.833 122.820 0.182 0.000 2.491 459 A HA 0.364 4.685 4.320 0.001 0.000 0.261 459 A C 0.167 177.939 177.584 0.313 0.000 1.101 459 A CA 0.475 52.609 52.037 0.161 0.000 0.772 459 A CB -0.874 18.147 19.000 0.035 0.000 1.043 459 A HN 0.722 nan 8.150 nan 0.000 0.501 460 H N 0.186 119.277 119.070 0.035 0.000 3.016 460 H HA 0.683 5.240 4.556 0.001 0.000 0.362 460 H C -1.841 173.339 175.328 -0.246 0.000 1.233 460 H CA -1.276 54.639 56.048 -0.221 0.000 1.124 460 H CB 1.070 30.516 29.762 -0.527 0.000 1.850 460 H HN 0.424 nan 8.280 nan 0.000 0.549 461 I N 2.414 122.770 120.570 -0.357 0.000 2.436 461 I HA 0.185 4.355 4.170 0.001 0.000 0.289 461 I C -0.089 175.780 176.117 -0.414 0.000 1.010 461 I CA -0.690 60.419 61.300 -0.319 0.000 1.098 461 I CB 1.726 39.647 38.000 -0.132 0.000 1.266 461 I HN 0.443 nan 8.210 nan 0.000 0.434 462 H N 5.732 124.443 119.070 -0.598 0.000 2.610 462 H HA 0.346 4.903 4.556 0.002 0.000 0.336 462 H C -1.109 173.721 175.328 -0.830 0.000 1.087 462 H CA 0.211 55.736 56.048 -0.873 0.000 1.405 462 H CB 1.289 29.942 29.762 -1.849 0.000 1.460 462 H HN 0.301 nan 8.280 nan 0.000 0.538 463 F N 0.066 119.730 119.950 -0.478 0.000 2.546 463 F HA 0.459 4.987 4.527 0.002 0.000 0.320 463 F C 0.562 176.332 175.800 -0.050 0.000 1.076 463 F CA -0.584 57.285 58.000 -0.219 0.000 0.928 463 F CB 2.423 41.381 39.000 -0.070 0.000 1.189 463 F HN 0.565 nan 8.300 nan 0.000 0.465 464 G N 3.378 112.308 108.800 0.216 0.000 2.737 464 G HA2 0.652 4.613 3.960 0.001 0.000 0.290 464 G HA3 0.652 4.613 3.960 0.001 0.000 0.290 464 G C -1.836 173.174 174.900 0.183 0.000 1.482 464 G CA -0.411 44.835 45.100 0.243 0.000 1.017 464 G HN 0.383 nan 8.290 nan 0.000 0.529 465 I N 1.922 122.588 120.570 0.159 0.000 2.436 465 I HA 0.296 4.466 4.170 0.001 0.000 0.289 465 I C 1.369 177.549 176.117 0.106 0.000 1.010 465 I CA -0.619 60.754 61.300 0.122 0.000 1.098 465 I CB 2.117 40.177 38.000 0.101 0.000 1.266 465 I HN 0.535 nan 8.210 nan 0.000 0.434 466 S N 4.084 119.854 115.700 0.117 0.000 2.336 466 S HA 0.375 4.845 4.470 0.001 0.000 0.216 466 S C 1.140 175.801 174.600 0.103 0.000 1.032 466 S CA 0.474 58.764 58.200 0.149 0.000 0.973 466 S CB -0.744 62.626 63.200 0.283 0.000 0.888 466 S HN 1.435 nan 8.310 nan 0.000 0.455 467 G N 1.885 110.746 108.800 0.102 0.000 2.760 467 G HA2 -0.129 3.832 3.960 0.001 0.000 0.246 467 G HA3 -0.129 3.832 3.960 0.001 0.000 0.246 467 G C -2.038 172.903 174.900 0.069 0.000 1.359 467 G CA -0.250 44.891 45.100 0.068 0.000 0.861 467 G HN 0.371 nan 8.290 nan 0.000 0.541 468 P HA 0.113 nan 4.420 nan 0.000 0.237 468 P C 0.737 178.066 177.300 0.048 0.000 1.178 468 P CA 1.760 64.920 63.100 0.101 0.000 0.766 468 P CB 0.073 31.898 31.700 0.207 0.000 0.876 469 S N -0.862 114.788 115.700 -0.082 0.000 2.688 469 S HA 0.376 4.847 4.470 0.001 0.000 0.275 469 S C 0.884 175.394 174.600 -0.150 0.000 1.175 469 S CA -0.740 57.370 58.200 -0.149 0.000 0.818 469 S CB 0.398 63.399 63.200 -0.332 0.000 1.157 469 S HN -0.034 nan 8.310 nan 0.000 0.482 470 I N -1.461 119.039 120.570 -0.116 0.000 2.928 470 I HA 0.321 4.492 4.170 0.001 0.000 0.266 470 I C 1.996 178.040 176.117 -0.122 0.000 1.234 470 I CA 0.852 62.106 61.300 -0.076 0.000 1.483 470 I CB -0.509 37.471 38.000 -0.034 0.000 1.097 470 I HN 0.648 nan 8.210 nan 0.000 0.455 471 A N 1.874 124.553 122.820 -0.234 0.000 1.970 471 A HA -0.086 4.235 4.320 0.001 0.000 0.216 471 A C 2.401 179.816 177.584 -0.282 0.000 1.170 471 A CA 1.809 53.688 52.037 -0.264 0.000 0.645 471 A CB -1.041 17.739 19.000 -0.366 0.000 0.816 471 A HN 0.605 nan 8.150 nan 0.000 0.447 472 T N -2.517 111.821 114.554 -0.360 0.000 3.067 472 T HA 0.115 4.466 4.350 0.001 0.000 0.257 472 T C 0.888 175.542 174.700 -0.076 0.000 1.105 472 T CA 0.489 62.457 62.100 -0.219 0.000 1.104 472 T CB -0.342 68.388 68.868 -0.231 0.000 0.925 472 T HN 0.259 nan 8.240 nan 0.000 0.498 473 K N 1.636 122.001 120.400 -0.059 0.000 2.491 473 K HA 0.287 4.608 4.320 0.001 0.000 0.279 473 K C -0.848 175.768 176.600 0.028 0.000 1.026 473 K CA -0.232 56.061 56.287 0.010 0.000 1.070 473 K CB -0.165 32.347 32.500 0.020 0.000 0.887 473 K HN 0.366 nan 8.250 nan 0.000 0.481 474 L N 5.551 126.814 121.223 0.066 0.000 2.472 474 L HA 0.563 4.904 4.340 0.001 0.000 0.260 474 L C -1.566 175.379 176.870 0.125 0.000 0.963 474 L CA -0.492 54.401 54.840 0.089 0.000 0.829 474 L CB 1.682 43.803 42.059 0.103 0.000 1.348 474 L HN 0.753 nan 8.230 nan 0.000 0.408 475 I N 3.559 124.209 120.570 0.133 0.000 2.436 475 I HA 0.557 4.728 4.170 0.001 0.000 0.289 475 I C -0.281 175.916 176.117 0.134 0.000 1.010 475 I CA -0.180 61.219 61.300 0.164 0.000 1.098 475 I CB 2.072 40.196 38.000 0.206 0.000 1.266 475 I HN 0.685 nan 8.210 nan 0.000 0.434 476 T N 4.773 119.396 114.554 0.116 0.000 2.696 476 T HA 0.498 4.849 4.350 0.001 0.000 0.291 476 T C -1.513 173.152 174.700 -0.057 0.000 1.095 476 T CA -0.426 61.710 62.100 0.061 0.000 1.026 476 T CB 1.970 70.898 68.868 0.101 0.000 1.390 476 T HN 0.582 nan 8.240 nan 0.000 0.513 477 Q N 1.033 120.710 119.800 -0.205 0.000 2.372 477 Q HA 0.588 4.929 4.340 0.001 0.000 0.273 477 Q C -1.319 174.197 176.000 -0.806 0.000 1.078 477 Q CA -0.681 54.802 55.803 -0.534 0.000 0.806 477 Q CB 2.894 31.197 28.738 -0.725 0.000 1.332 477 Q HN 0.609 nan 8.270 nan 0.000 0.435 478 L N 2.373 123.004 121.223 -0.986 0.000 2.307 478 L HA 0.544 4.885 4.340 0.001 0.000 0.282 478 L C -1.629 174.471 176.870 -1.283 0.000 1.051 478 L CA -0.430 53.623 54.840 -1.312 0.000 0.804 478 L CB 0.594 41.774 42.059 -1.466 0.000 1.197 478 L HN 0.642 nan 8.230 nan 0.000 0.431 479 Y N 2.979 122.893 120.300 -0.643 0.000 2.562 479 Y HA 0.494 5.045 4.550 0.002 0.000 0.343 479 Y C -0.672 174.871 175.900 -0.594 0.000 1.025 479 Y CA -0.573 57.254 58.100 -0.454 0.000 1.082 479 Y CB 1.783 40.099 38.460 -0.241 0.000 1.264 479 Y HN 0.370 nan 8.280 nan 0.000 0.478 480 F N 0.486 120.401 119.950 -0.058 0.000 2.422 480 F HA 0.248 4.775 4.527 0.001 0.000 0.333 480 F C 0.467 176.271 175.800 0.008 0.000 1.095 480 F CA -1.023 56.893 58.000 -0.141 0.000 1.038 480 F CB 1.059 39.878 39.000 -0.303 0.000 1.156 480 F HN 0.429 nan 8.300 nan 0.000 0.483 481 E N 1.530 121.894 120.200 0.273 0.000 2.558 481 E HA 0.202 4.553 4.350 0.001 0.000 0.255 481 E C 1.126 177.834 176.600 0.180 0.000 0.968 481 E CA 1.105 57.638 56.400 0.222 0.000 0.939 481 E CB 0.132 29.989 29.700 0.262 0.000 0.921 481 E HN 0.919 nan 8.360 nan 0.000 0.477 482 G N 4.247 113.112 108.800 0.107 0.000 2.205 482 G HA2 -0.298 3.663 3.960 0.001 0.000 0.261 482 G HA3 -0.298 3.663 3.960 0.001 0.000 0.261 482 G C 0.132 175.061 174.900 0.049 0.000 0.980 482 G CA 0.176 45.318 45.100 0.070 0.000 0.632 482 G HN 0.724 nan 8.290 nan 0.000 0.533 483 D N 1.797 122.235 120.400 0.064 0.000 2.426 483 D HA 0.204 4.845 4.640 0.001 0.000 0.261 483 D C 0.090 176.387 176.300 -0.004 0.000 1.245 483 D CA -0.827 53.196 54.000 0.037 0.000 0.917 483 D CB 1.139 41.983 40.800 0.073 0.000 1.123 483 D HN 0.276 nan 8.370 nan 0.000 0.508 484 P HA -0.077 nan 4.420 nan 0.000 0.234 484 P C 1.492 178.764 177.300 -0.046 0.000 1.167 484 P CA 0.422 63.502 63.100 -0.034 0.000 0.763 484 P CB 0.365 32.043 31.700 -0.037 0.000 0.835 485 L N -1.074 120.122 121.223 -0.045 0.000 2.418 485 L HA 0.040 4.381 4.340 0.001 0.000 0.218 485 L C 2.524 179.339 176.870 -0.092 0.000 1.125 485 L CA 0.282 55.094 54.840 -0.046 0.000 0.835 485 L CB -0.479 41.571 42.059 -0.015 0.000 0.953 485 L HN -0.148 nan 8.230 nan 0.000 0.454 486 I N 0.753 121.243 120.570 -0.133 0.000 2.163 486 I HA -0.216 3.955 4.170 0.001 0.000 0.243 486 I C -0.484 175.505 176.117 -0.213 0.000 1.085 486 I CA 1.420 62.571 61.300 -0.250 0.000 1.347 486 I CB -1.300 36.548 38.000 -0.254 0.000 1.044 486 I HN 0.231 nan 8.210 nan 0.000 0.408 487 P HA 0.001 nan 4.420 nan 0.000 0.245 487 P C 1.343 178.594 177.300 -0.082 0.000 1.212 487 P CA 1.081 64.116 63.100 -0.108 0.000 0.774 487 P CB 0.077 31.731 31.700 -0.076 0.000 0.999 488 M N -2.427 117.130 119.600 -0.071 0.000 2.414 488 M HA 0.086 4.567 4.480 0.001 0.000 0.251 488 M C 0.428 176.720 176.300 -0.012 0.000 1.116 488 M CA -0.067 55.215 55.300 -0.030 0.000 1.056 488 M CB 0.263 32.860 32.600 -0.005 0.000 1.388 488 M HN -0.096 nan 8.290 nan 0.000 0.487 489 C N 2.228 121.495 119.300 -0.056 0.000 2.499 489 C HA 0.230 4.691 4.460 0.001 0.000 0.386 489 C C -1.192 173.779 174.990 -0.032 0.000 1.293 489 C CA -1.510 57.488 59.018 -0.032 0.000 1.884 489 C CB 0.448 28.097 27.740 -0.152 0.000 2.509 489 C HN 0.258 nan 8.230 nan 0.000 0.566 490 P HA -0.063 nan 4.420 nan 0.000 0.220 490 P C 1.335 178.620 177.300 -0.026 0.000 1.148 490 P CA 1.484 64.630 63.100 0.077 0.000 0.803 490 P CB 0.080 31.898 31.700 0.197 0.000 0.782 491 I N -1.653 118.813 120.570 -0.175 0.000 2.333 491 I HA -0.151 4.020 4.170 0.001 0.000 0.246 491 I C 2.065 178.037 176.117 -0.242 0.000 1.106 491 I CA 1.053 62.117 61.300 -0.393 0.000 1.411 491 I CB -0.502 37.124 38.000 -0.623 0.000 1.082 491 I HN -0.180 nan 8.210 nan 0.000 0.420 492 V N 0.919 120.677 119.914 -0.259 0.000 2.307 492 V HA -0.239 3.882 4.120 0.001 0.000 0.245 492 V C 2.068 178.051 176.094 -0.185 0.000 1.045 492 V CA 1.682 63.811 62.300 -0.285 0.000 1.024 492 V CB -0.629 30.913 31.823 -0.468 0.000 0.651 492 V HN 0.362 nan 8.190 nan 0.000 0.449 493 K N 0.960 121.276 120.400 -0.141 0.000 2.555 493 K HA -0.043 4.278 4.320 0.001 0.000 0.193 493 K C 2.052 178.621 176.600 -0.052 0.000 1.032 493 K CA 1.021 57.254 56.287 -0.091 0.000 1.004 493 K CB -0.191 32.272 32.500 -0.062 0.000 0.804 493 K HN 0.653 nan 8.250 nan 0.000 0.496 494 S N 0.376 116.049 115.700 -0.045 0.000 2.481 494 S HA -0.009 4.462 4.470 0.001 0.000 0.231 494 S C 0.821 175.411 174.600 -0.016 0.000 0.996 494 S CA 0.192 58.397 58.200 0.008 0.000 0.942 494 S CB -0.271 62.958 63.200 0.048 0.000 0.768 494 S HN 0.136 nan 8.310 nan 0.000 0.520 495 I N 1.768 122.296 120.570 -0.070 0.000 2.315 495 I HA 0.374 4.545 4.170 0.001 0.000 0.291 495 I C 1.316 177.359 176.117 -0.123 0.000 1.006 495 I CA -0.421 60.807 61.300 -0.120 0.000 1.265 495 I CB 1.445 39.328 38.000 -0.195 0.000 1.387 495 I HN 0.191 nan 8.210 nan 0.000 0.475 496 A N 5.198 127.957 122.820 -0.101 0.000 1.929 496 A HA -0.101 4.220 4.320 0.001 0.000 0.216 496 A C 1.105 178.627 177.584 -0.103 0.000 1.176 496 A CA 0.864 52.856 52.037 -0.075 0.000 0.628 496 A CB -0.419 18.563 19.000 -0.031 0.000 0.816 496 A HN 0.791 nan 8.150 nan 0.000 0.444 497 N N 0.511 119.110 118.700 -0.169 0.000 2.430 497 N HA 0.220 4.961 4.740 0.001 0.000 0.265 497 N C -1.703 173.659 175.510 -0.246 0.000 1.100 497 N CA -1.555 51.381 53.050 -0.189 0.000 0.961 497 N CB 1.407 39.747 38.487 -0.245 0.000 1.075 497 N HN 0.081 nan 8.380 nan 0.000 0.478 498 P HA -0.123 nan 4.420 nan 0.000 0.223 498 P C 0.275 177.496 177.300 -0.130 0.000 1.151 498 P CA 1.159 64.182 63.100 -0.128 0.000 0.787 498 P CB 0.355 32.013 31.700 -0.071 0.000 0.788 499 E N -0.193 119.937 120.200 -0.117 0.000 2.347 499 E HA -0.004 4.347 4.350 0.001 0.000 0.196 499 E C 2.119 178.630 176.600 -0.148 0.000 1.008 499 E CA 0.792 57.174 56.400 -0.030 0.000 0.852 499 E CB -0.302 29.490 29.700 0.154 0.000 0.783 499 E HN 0.210 nan 8.360 nan 0.000 0.505 500 A N 0.092 122.568 122.820 -0.573 0.000 1.975 500 A HA -0.034 4.287 4.320 0.001 0.000 0.215 500 A C 2.268 179.624 177.584 -0.380 0.000 1.170 500 A CA 0.427 51.947 52.037 -0.862 0.000 0.656 500 A CB -0.121 17.913 19.000 -1.610 0.000 0.821 500 A HN 0.118 nan 8.150 nan 0.000 0.449 501 V N 0.286 120.033 119.914 -0.279 0.000 2.407 501 V HA -0.234 3.887 4.120 0.001 0.000 0.248 501 V C 2.577 178.629 176.094 -0.070 0.000 1.055 501 V CA 1.834 64.036 62.300 -0.162 0.000 1.049 501 V CB -0.683 31.040 31.823 -0.168 0.000 0.662 501 V HN 0.518 nan 8.190 nan 0.000 0.455 502 Q N -0.341 119.426 119.800 -0.056 0.000 2.226 502 Q HA -0.211 4.129 4.340 0.001 0.000 0.204 502 Q C 2.176 178.208 176.000 0.054 0.000 0.975 502 Q CA 1.284 57.091 55.803 0.007 0.000 0.866 502 Q CB -0.264 28.483 28.738 0.016 0.000 0.915 502 Q HN 0.670 nan 8.270 nan 0.000 0.440 503 Q N -0.233 119.600 119.800 0.056 0.000 2.436 503 Q HA 0.033 4.374 4.340 0.001 0.000 0.209 503 Q C 1.541 177.640 176.000 0.166 0.000 0.965 503 Q CA 0.315 56.175 55.803 0.095 0.000 0.910 503 Q CB 0.294 29.102 28.738 0.116 0.000 0.980 503 Q HN 0.343 nan 8.270 nan 0.000 0.491 504 L N -0.014 121.309 121.223 0.167 0.000 2.585 504 L HA 0.213 4.554 4.340 0.001 0.000 0.226 504 L C 0.363 177.304 176.870 0.119 0.000 1.113 504 L CA -0.098 54.879 54.840 0.229 0.000 0.876 504 L CB 0.471 42.643 42.059 0.189 0.000 1.072 504 L HN 0.088 nan 8.230 nan 0.000 0.468 505 I N 1.115 121.759 120.570 0.124 0.000 2.312 505 I HA 0.219 4.390 4.170 0.001 0.000 0.291 505 I C 0.648 176.811 176.117 0.076 0.000 1.031 505 I CA -0.299 61.036 61.300 0.058 0.000 1.293 505 I CB 1.211 39.251 38.000 0.067 0.000 1.403 505 I HN -0.030 nan 8.210 nan 0.000 0.484 506 A N 8.073 130.857 122.820 -0.060 0.000 2.401 506 A HA 0.436 4.757 4.320 0.001 0.000 0.259 506 A C -0.075 177.651 177.584 0.236 0.000 1.103 506 A CA -0.537 51.537 52.037 0.061 0.000 0.789 506 A CB 0.345 19.224 19.000 -0.201 0.000 1.035 506 A HN 0.575 nan 8.150 nan 0.000 0.491 507 K N 1.744 122.303 120.400 0.265 0.000 2.138 507 K HA 0.343 4.664 4.320 0.001 0.000 0.263 507 K C -0.632 176.067 176.600 0.165 0.000 0.965 507 K CA -0.866 55.555 56.287 0.223 0.000 0.868 507 K CB 1.818 34.392 32.500 0.124 0.000 1.083 507 K HN 0.581 nan 8.250 nan 0.000 0.443 508 L N 2.280 123.505 121.223 0.005 0.000 2.513 508 L HA 0.010 4.351 4.340 0.001 0.000 0.272 508 L C -0.197 176.559 176.870 -0.190 0.000 1.187 508 L CA 0.782 55.407 54.840 -0.357 0.000 0.895 508 L CB 0.013 41.918 42.059 -0.257 0.000 1.147 508 L HN 0.456 nan 8.230 nan 0.000 0.483 509 D N 5.270 125.536 120.400 -0.223 0.000 2.438 509 D HA 0.172 4.813 4.640 0.001 0.000 0.257 509 D C 0.724 176.965 176.300 -0.098 0.000 1.148 509 D CA -0.340 53.601 54.000 -0.098 0.000 0.902 509 D CB 0.859 41.637 40.800 -0.038 0.000 1.062 509 D HN 0.509 nan 8.370 nan 0.000 0.518 510 M N 1.517 121.069 119.600 -0.080 0.000 2.394 510 M HA -0.035 4.446 4.480 0.001 0.000 0.264 510 M C 1.206 177.482 176.300 -0.039 0.000 1.073 510 M CA 0.570 55.833 55.300 -0.061 0.000 1.111 510 M CB -0.424 32.147 32.600 -0.050 0.000 1.401 510 M HN 0.341 nan 8.290 nan 0.000 0.448 511 N N 0.515 119.195 118.700 -0.033 0.000 2.331 511 N HA -0.115 4.626 4.740 0.001 0.000 0.180 511 N C 1.084 176.579 175.510 -0.025 0.000 1.019 511 N CA 0.938 53.972 53.050 -0.025 0.000 0.881 511 N CB -0.259 38.216 38.487 -0.021 0.000 0.972 511 N HN 0.352 nan 8.380 nan 0.000 0.435 512 N N 0.397 119.082 118.700 -0.025 0.000 2.280 512 N HA 0.148 4.889 4.740 0.001 0.000 0.192 512 N C -0.329 175.176 175.510 -0.009 0.000 1.109 512 N CA -0.176 52.862 53.050 -0.020 0.000 0.855 512 N CB 0.320 38.799 38.487 -0.013 0.000 0.974 512 N HN 0.128 nan 8.380 nan 0.000 0.482 513 A N 0.218 123.028 122.820 -0.016 0.000 2.407 513 A HA 0.299 4.620 4.320 0.001 0.000 0.248 513 A C -0.114 177.469 177.584 -0.001 0.000 1.082 513 A CA -0.199 51.834 52.037 -0.008 0.000 0.785 513 A CB 0.119 19.104 19.000 -0.025 0.000 1.020 513 A HN 0.232 nan 8.150 nan 0.000 0.489 514 N N 2.054 120.759 118.700 0.010 0.000 2.439 514 N HA 0.395 5.136 4.740 0.001 0.000 0.249 514 N C -2.811 172.704 175.510 0.007 0.000 1.003 514 N CA -1.450 51.606 53.050 0.011 0.000 0.942 514 N CB 0.917 39.417 38.487 0.021 0.000 1.115 514 N HN 0.298 nan 8.380 nan 0.000 0.505 515 P HA 0.028 nan 4.420 nan 0.000 0.264 515 P C 0.300 177.602 177.300 0.004 0.000 1.183 515 P CA 0.144 63.244 63.100 0.000 0.000 0.763 515 P CB 0.414 32.114 31.700 -0.002 0.000 0.807 516 M N -0.187 119.415 119.600 0.003 0.000 2.856 516 M HA -0.236 4.245 4.480 0.001 0.000 0.189 516 M C 0.254 176.558 176.300 0.008 0.000 0.612 516 M CA 1.304 56.606 55.300 0.004 0.000 0.673 516 M CB -2.176 30.426 32.600 0.004 0.000 2.440 516 M HN 0.487 nan 8.290 nan 0.000 0.437 517 D N -0.599 119.808 120.400 0.011 0.000 2.957 517 D HA 0.294 4.935 4.640 0.001 0.000 0.175 517 D C 0.005 176.318 176.300 0.022 0.000 1.502 517 D CA 1.486 55.496 54.000 0.017 0.000 1.524 517 D CB 0.684 41.496 40.800 0.021 0.000 1.300 517 D HN 0.553 nan 8.370 nan 0.000 0.241 518 C N 1.021 120.337 119.300 0.027 0.000 2.994 518 C HA 0.818 5.279 4.460 0.001 0.000 0.305 518 C C 0.178 175.189 174.990 0.035 0.000 1.251 518 C CA -1.247 57.795 59.018 0.039 0.000 1.478 518 C CB 0.390 28.166 27.740 0.060 0.000 1.922 518 C HN 0.379 nan 8.230 nan 0.000 0.472 519 L N 1.789 123.038 121.223 0.043 0.000 2.488 519 L HA 0.772 5.112 4.340 0.001 0.000 0.249 519 L C 0.672 177.568 176.870 0.042 0.000 1.151 519 L CA -0.035 54.814 54.840 0.015 0.000 0.806 519 L CB 1.078 43.137 42.059 0.001 0.000 1.261 519 L HN 1.080 nan 8.230 nan 0.000 0.484 520 A N 0.038 122.833 122.820 -0.042 0.000 2.520 520 A HA 0.696 5.017 4.320 0.001 0.000 0.298 520 A C -1.903 175.602 177.584 -0.131 0.000 1.051 520 A CA -0.355 51.694 52.037 0.020 0.000 0.690 520 A CB 1.112 20.127 19.000 0.025 0.000 1.281 520 A HN 0.469 nan 8.150 nan 0.000 0.402 521 Y N 0.044 120.434 120.300 0.150 0.000 2.485 521 Y HA 0.728 5.278 4.550 0.001 0.000 0.345 521 Y C 0.344 176.322 175.900 0.130 0.000 0.998 521 Y CA -0.450 57.743 58.100 0.155 0.000 1.059 521 Y CB 2.240 40.830 38.460 0.217 0.000 1.234 521 Y HN 0.780 nan 8.280 nan 0.000 0.461 522 R N 2.477 123.131 120.500 0.258 0.000 2.393 522 R HA 0.550 4.891 4.340 0.001 0.000 0.315 522 R C -2.311 174.149 176.300 0.267 0.000 0.952 522 R CA -0.459 55.756 56.100 0.193 0.000 0.842 522 R CB 0.529 30.897 30.300 0.113 0.000 1.163 522 R HN 0.545 nan 8.270 nan 0.000 0.450 523 F N 4.423 124.397 119.950 0.040 0.000 2.716 523 F HA 0.413 4.940 4.527 0.001 0.000 0.354 523 F C -1.324 174.502 175.800 0.043 0.000 1.168 523 F CA -1.103 56.894 58.000 -0.005 0.000 1.045 523 F CB 1.237 40.177 39.000 -0.099 0.000 1.311 523 F HN 0.541 nan 8.300 nan 0.000 0.477 524 D N 6.702 126.914 120.400 -0.314 0.000 2.225 524 D HA 0.397 5.038 4.640 0.001 0.000 0.248 524 D C -0.075 175.885 176.300 -0.567 0.000 1.096 524 D CA 0.219 54.033 54.000 -0.310 0.000 0.863 524 D CB 2.119 42.821 40.800 -0.163 0.000 1.156 524 D HN 0.413 nan 8.370 nan 0.000 0.450 525 I N 1.656 121.978 120.570 -0.413 0.000 2.354 525 I HA 0.210 4.381 4.170 0.001 0.000 0.292 525 I C -0.238 175.768 176.117 -0.184 0.000 0.989 525 I CA -0.897 60.172 61.300 -0.385 0.000 1.188 525 I CB 1.803 39.620 38.000 -0.306 0.000 1.342 525 I HN -0.085 nan 8.210 nan 0.000 0.457 526 V N 7.359 127.189 119.914 -0.140 0.000 2.347 526 V HA 0.435 4.556 4.120 0.001 0.000 0.280 526 V C 0.203 176.282 176.094 -0.025 0.000 1.021 526 V CA -0.482 61.774 62.300 -0.072 0.000 0.847 526 V CB 1.309 33.091 31.823 -0.069 0.000 0.990 526 V HN 0.512 nan 8.190 nan 0.000 0.444 527 L N 3.939 125.161 121.223 -0.001 0.000 2.376 527 L HA 0.617 4.958 4.340 0.001 0.000 0.267 527 L C 0.673 177.573 176.870 0.051 0.000 1.035 527 L CA -1.075 53.786 54.840 0.035 0.000 0.800 527 L CB 1.020 43.106 42.059 0.046 0.000 1.290 527 L HN 0.508 nan 8.230 nan 0.000 0.462 528 R N 0.330 120.879 120.500 0.081 0.000 2.538 528 R HA 0.118 4.458 4.340 0.001 0.000 0.282 528 R C 0.231 176.654 176.300 0.205 0.000 1.009 528 R CA -0.072 56.101 56.100 0.123 0.000 1.063 528 R CB 0.069 30.462 30.300 0.154 0.000 0.945 528 R HN 0.788 nan 8.270 nan 0.000 0.414 529 G N 1.976 110.824 108.800 0.081 0.000 2.380 529 G HA2 -0.056 3.905 3.960 0.001 0.000 0.242 529 G HA3 -0.056 3.905 3.960 0.001 0.000 0.242 529 G C -0.558 174.510 174.900 0.280 0.000 1.298 529 G CA -0.282 44.868 45.100 0.082 0.000 0.878 529 G HN 0.562 nan 8.290 nan 0.000 0.542 530 Q N 1.066 121.041 119.800 0.292 0.000 2.307 530 Q HA 0.538 4.879 4.340 0.001 0.000 0.262 530 Q C 0.129 176.067 176.000 -0.102 0.000 0.961 530 Q CA -0.893 54.852 55.803 -0.096 0.000 0.882 530 Q CB 1.044 29.729 28.738 -0.089 0.000 1.264 530 Q HN 0.775 nan 8.270 nan 0.000 0.446 531 R N 0.185 120.533 120.500 -0.253 0.000 2.837 531 R HA 0.751 5.091 4.340 0.001 0.000 0.271 531 R C -1.027 175.090 176.300 -0.306 0.000 0.993 531 R CA -0.899 55.030 56.100 -0.284 0.000 0.931 531 R CB 0.736 30.897 30.300 -0.233 0.000 1.206 531 R HN 0.387 nan 8.270 nan 0.000 0.474 532 K N 0.453 120.689 120.400 -0.273 0.000 2.168 532 K HA 0.267 4.588 4.320 0.001 0.000 0.258 532 K C 0.225 176.646 176.600 -0.298 0.000 1.010 532 K CA 0.002 56.147 56.287 -0.238 0.000 0.929 532 K CB 0.158 32.551 32.500 -0.179 0.000 0.998 532 K HN 0.776 nan 8.250 nan 0.000 0.479 533 T N -0.122 114.292 114.554 -0.233 0.000 2.907 533 T HA 0.487 4.838 4.350 0.001 0.000 0.298 533 T C -0.070 174.516 174.700 -0.191 0.000 1.017 533 T CA -0.104 61.860 62.100 -0.227 0.000 1.118 533 T CB 0.059 68.853 68.868 -0.123 0.000 0.948 533 T HN 1.035 nan 8.240 nan 0.000 0.531 534 H N -0.138 118.867 119.070 -0.108 0.000 2.954 534 H HA 0.444 5.000 4.556 0.001 0.000 0.361 534 H C -0.354 174.926 175.328 -0.080 0.000 1.122 534 H CA -2.823 53.084 56.048 -0.234 0.000 1.217 534 H CB -0.131 29.474 29.762 -0.263 0.000 1.776 534 H HN 0.648 nan 8.280 nan 0.000 0.533 535 F N -0.878 119.158 119.950 0.144 0.000 3.100 535 F HA -0.248 4.279 4.527 0.001 0.000 0.283 535 F C 0.135 175.974 175.800 0.066 0.000 0.900 535 F CA 1.100 59.139 58.000 0.066 0.000 1.010 535 F CB -1.370 37.634 39.000 0.006 0.000 1.029 535 F HN 0.659 nan 8.300 nan 0.000 0.637 536 E N 0.476 120.768 120.200 0.153 0.000 2.231 536 E HA 0.292 4.643 4.350 0.001 0.000 0.277 536 E C 0.633 177.277 176.600 0.073 0.000 0.999 536 E CA -0.653 55.810 56.400 0.104 0.000 0.827 536 E CB 0.594 30.331 29.700 0.062 0.000 1.101 536 E HN 0.269 nan 8.360 nan 0.000 0.393 537 N N 0.592 119.330 118.700 0.064 0.000 2.714 537 N HA -0.239 4.502 4.740 0.001 0.000 0.250 537 N C -0.484 175.058 175.510 0.053 0.000 1.117 537 N CA 1.080 54.158 53.050 0.048 0.000 0.719 537 N CB -2.038 36.468 38.487 0.032 0.000 1.081 537 N HN 0.707 nan 8.380 nan 0.000 0.557 538 C N 0.000 119.346 119.300 0.076 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.070 59.018 0.086 0.000 1.963 538 C CB 0.000 27.774 27.740 0.056 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568