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 1ere_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEXXXX XXFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLYDLLLEML DAHR 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.624 174.600 0.039 0.000 1.055 305 S CA 0.000 58.227 58.200 0.045 0.000 1.107 305 S CB 0.000 63.293 63.200 0.155 0.000 0.593 306 L N 4.434 125.672 121.223 0.025 0.000 1.997 306 L HA 0.099 4.439 4.340 0.000 0.000 0.216 306 L C 3.106 179.986 176.870 0.017 0.000 1.074 306 L CA 3.408 58.256 54.840 0.013 0.000 0.763 306 L CB -2.626 39.436 42.059 0.006 0.000 0.890 306 L HN 1.562 nan 8.230 nan 0.000 0.434 307 A N -0.233 122.605 122.820 0.030 0.000 1.893 307 A HA -0.301 4.019 4.320 0.000 0.000 0.222 307 A C 2.261 179.850 177.584 0.008 0.000 1.309 307 A CA 2.331 54.379 52.037 0.018 0.000 0.681 307 A CB -1.064 17.955 19.000 0.033 0.000 0.842 307 A HN 0.782 nan 8.150 nan 0.000 0.468 308 L N -0.323 120.916 121.223 0.027 0.000 2.633 308 L HA -0.079 4.261 4.340 0.000 0.000 0.235 308 L C 1.856 178.730 176.870 0.005 0.000 1.163 308 L CA 1.056 55.905 54.840 0.015 0.000 0.859 308 L CB -0.384 41.697 42.059 0.037 0.000 0.973 308 L HN 0.424 nan 8.230 nan 0.000 0.451 309 S N -1.003 114.698 115.700 0.001 0.000 2.539 309 S HA 0.221 4.691 4.470 0.000 0.000 0.226 309 S C 0.711 175.302 174.600 -0.015 0.000 1.054 309 S CA -0.435 57.761 58.200 -0.006 0.000 0.910 309 S CB 0.226 63.424 63.200 -0.003 0.000 0.818 309 S HN 0.095 nan 8.310 nan 0.000 0.490 310 L N 2.897 124.110 121.223 -0.017 0.000 2.482 310 L HA 0.236 4.576 4.340 0.000 0.000 0.273 310 L C 1.000 177.845 176.870 -0.042 0.000 1.228 310 L CA -0.079 54.745 54.840 -0.026 0.000 0.827 310 L CB -0.419 41.626 42.059 -0.024 0.000 1.099 310 L HN 0.119 nan 8.230 nan 0.000 0.494 311 T N -1.678 112.843 114.554 -0.056 0.000 2.918 311 T HA 0.547 4.897 4.350 0.000 0.000 0.283 311 T C 1.169 175.792 174.700 -0.127 0.000 1.001 311 T CA -0.355 61.688 62.100 -0.094 0.000 1.041 311 T CB 1.528 70.340 68.868 -0.094 0.000 1.028 311 T HN 0.667 nan 8.240 nan 0.000 0.511 312 A N 1.353 124.043 122.820 -0.216 0.000 1.927 312 A HA -0.190 4.130 4.320 0.000 0.000 0.220 312 A C 2.057 179.557 177.584 -0.141 0.000 1.185 312 A CA 2.083 53.987 52.037 -0.221 0.000 0.639 312 A CB -1.103 17.645 19.000 -0.419 0.000 0.820 312 A HN 0.953 nan 8.150 nan 0.000 0.451 313 D N -0.575 119.722 120.400 -0.172 0.000 2.117 313 D HA -0.157 4.483 4.640 0.000 0.000 0.197 313 D C 2.284 178.575 176.300 -0.014 0.000 0.987 313 D CA 1.665 55.648 54.000 -0.028 0.000 0.829 313 D CB -0.355 40.443 40.800 -0.003 0.000 0.961 313 D HN 0.719 nan 8.370 nan 0.000 0.460 314 Q N -0.012 119.769 119.800 -0.032 0.000 2.079 314 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 314 Q C 2.194 178.185 176.000 -0.015 0.000 0.974 314 Q CA 0.945 56.737 55.803 -0.018 0.000 0.840 314 Q CB -0.212 28.512 28.738 -0.022 0.000 0.898 314 Q HN 0.181 nan 8.270 nan 0.000 0.430 315 M N 1.007 120.592 119.600 -0.024 0.000 2.082 315 M HA -0.198 4.282 4.480 0.000 0.000 0.258 315 M C 2.082 178.376 176.300 -0.010 0.000 1.071 315 M CA 1.575 56.862 55.300 -0.021 0.000 1.103 315 M CB -0.408 32.176 32.600 -0.027 0.000 1.307 315 M HN 0.032 nan 8.290 nan 0.000 0.409 316 V N 0.143 120.059 119.914 0.002 0.000 2.282 316 V HA -0.335 3.785 4.120 0.000 0.000 0.249 316 V C 2.331 178.433 176.094 0.012 0.000 1.057 316 V CA 2.300 64.607 62.300 0.012 0.000 1.032 316 V CB -1.384 30.461 31.823 0.036 0.000 0.645 316 V HN 0.714 nan 8.190 nan 0.000 0.447 317 S N 0.830 116.539 115.700 0.015 0.000 2.383 317 S HA -0.102 4.368 4.470 0.000 0.000 0.227 317 S C 2.196 176.806 174.600 0.016 0.000 1.026 317 S CA 1.145 59.356 58.200 0.019 0.000 0.981 317 S CB -0.642 62.569 63.200 0.018 0.000 0.818 317 S HN 0.624 nan 8.310 nan 0.000 0.472 318 A N 2.179 125.002 122.820 0.005 0.000 1.908 318 A HA -0.008 4.312 4.320 0.000 0.000 0.218 318 A C 2.246 179.833 177.584 0.005 0.000 1.181 318 A CA 1.429 53.465 52.037 -0.001 0.000 0.627 318 A CB -0.885 18.106 19.000 -0.015 0.000 0.818 318 A HN 0.478 nan 8.150 nan 0.000 0.445 319 L N -0.959 120.267 121.223 0.005 0.000 2.027 319 L HA -0.125 4.215 4.340 0.000 0.000 0.206 319 L C 2.581 179.485 176.870 0.056 0.000 1.074 319 L CA 0.920 55.775 54.840 0.025 0.000 0.745 319 L CB -0.503 41.557 42.059 0.003 0.000 0.898 319 L HN 0.361 nan 8.230 nan 0.000 0.433 320 L N -0.323 120.922 121.223 0.035 0.000 2.079 320 L HA -0.267 4.073 4.340 0.000 0.000 0.210 320 L C 2.120 179.029 176.870 0.065 0.000 1.081 320 L CA 1.141 56.008 54.840 0.046 0.000 0.752 320 L CB -0.427 41.654 42.059 0.038 0.000 0.896 320 L HN 0.307 nan 8.230 nan 0.000 0.433 321 D N -0.376 120.058 120.400 0.058 0.000 2.149 321 D HA -0.084 4.556 4.640 0.000 0.000 0.201 321 D C 2.138 178.492 176.300 0.089 0.000 0.972 321 D CA 1.203 55.240 54.000 0.062 0.000 0.835 321 D CB 0.128 40.953 40.800 0.041 0.000 0.966 321 D HN 0.267 nan 8.370 nan 0.000 0.476 322 A N 0.731 123.618 122.820 0.112 0.000 2.121 322 A HA -0.093 4.227 4.320 0.000 0.000 0.218 322 A C 0.901 178.678 177.584 0.321 0.000 1.154 322 A CA 0.434 52.579 52.037 0.179 0.000 0.679 322 A CB -0.222 18.836 19.000 0.098 0.000 0.795 322 A HN 0.032 nan 8.150 nan 0.000 0.458 323 E N 1.214 121.554 120.200 0.233 0.000 2.708 323 E HA 0.019 4.369 4.350 0.000 0.000 0.260 323 E C -2.064 174.612 176.600 0.127 0.000 0.937 323 E CA -0.523 55.962 56.400 0.141 0.000 0.953 323 E CB 0.195 29.950 29.700 0.091 0.000 0.915 323 E HN 0.397 nan 8.360 nan 0.000 0.487 324 P HA 0.272 nan 4.420 nan 0.000 0.277 324 P C -2.365 174.956 177.300 0.035 0.000 1.271 324 P CA -1.220 61.937 63.100 0.096 0.000 0.795 324 P CB -0.334 31.409 31.700 0.072 0.000 1.101 325 P HA 0.179 nan 4.420 nan 0.000 0.274 325 P C -0.304 176.921 177.300 -0.124 0.000 1.237 325 P CA -0.187 62.887 63.100 -0.043 0.000 0.793 325 P CB 0.278 31.947 31.700 -0.052 0.000 0.977 326 I N 0.057 120.555 120.570 -0.119 0.000 2.325 326 I HA 0.299 4.469 4.170 0.000 0.000 0.291 326 I C 0.202 176.175 176.117 -0.241 0.000 1.019 326 I CA -0.894 60.298 61.300 -0.180 0.000 1.302 326 I CB -0.558 37.314 38.000 -0.214 0.000 1.401 326 I HN 0.207 nan 8.210 nan 0.000 0.485 327 L N 5.720 126.805 121.223 -0.231 0.000 2.490 327 L HA 0.388 4.728 4.340 0.000 0.000 0.245 327 L C -0.617 176.109 176.870 -0.240 0.000 1.185 327 L CA -0.578 54.162 54.840 -0.167 0.000 0.813 327 L CB 0.276 42.261 42.059 -0.123 0.000 1.233 327 L HN 0.457 nan 8.230 nan 0.000 0.489 328 Y N -0.768 119.518 120.300 -0.022 0.000 2.446 328 Y HA 0.218 4.768 4.550 0.000 0.000 0.345 328 Y C 0.485 176.390 175.900 0.009 0.000 0.984 328 Y CA -0.331 57.768 58.100 -0.002 0.000 1.058 328 Y CB 2.135 40.596 38.460 0.002 0.000 1.220 328 Y HN 0.486 nan 8.280 nan 0.000 0.455 329 S N 2.778 118.581 115.700 0.171 0.000 2.576 329 S HA 0.059 4.529 4.470 0.000 0.000 0.276 329 S C 0.113 174.782 174.600 0.115 0.000 1.339 329 S CA -0.823 57.446 58.200 0.115 0.000 1.039 329 S CB 0.348 63.614 63.200 0.109 0.000 0.902 329 S HN 0.750 nan 8.310 nan 0.000 0.516 338 S N 0.609 116.441 115.700 0.220 0.000 2.564 338 S HA 0.506 4.976 4.470 0.000 0.000 0.274 338 S C 0.705 175.335 174.600 0.050 0.000 1.124 338 S CA -0.486 57.774 58.200 0.100 0.000 0.869 338 S CB 2.604 65.847 63.200 0.071 0.000 1.105 338 S HN 0.731 nan 8.310 nan 0.000 0.472 339 E N 1.993 122.203 120.200 0.015 0.000 2.082 339 E HA -0.322 4.028 4.350 0.000 0.000 0.215 339 E C 2.016 178.617 176.600 0.001 0.000 1.048 339 E CA 2.412 58.807 56.400 -0.008 0.000 0.869 339 E CB -0.769 28.925 29.700 -0.009 0.000 0.773 339 E HN 0.827 nan 8.360 nan 0.000 0.466 340 A N 0.498 123.324 122.820 0.011 0.000 1.883 340 A HA -0.260 4.060 4.320 0.000 0.000 0.217 340 A C 2.502 180.108 177.584 0.036 0.000 1.186 340 A CA 2.863 54.909 52.037 0.014 0.000 0.624 340 A CB -1.264 17.742 19.000 0.010 0.000 0.822 340 A HN 0.518 nan 8.150 nan 0.000 0.444 341 S N -0.955 114.785 115.700 0.066 0.000 2.368 341 S HA -0.217 4.253 4.470 0.000 0.000 0.225 341 S C 2.129 176.797 174.600 0.112 0.000 1.030 341 S CA 1.880 60.147 58.200 0.111 0.000 0.999 341 S CB -0.467 62.828 63.200 0.159 0.000 0.844 341 S HN 0.531 nan 8.310 nan 0.000 0.459 342 M N 0.248 119.876 119.600 0.046 0.000 2.077 342 M HA 0.001 4.481 4.480 0.000 0.000 0.261 342 M C 2.234 178.482 176.300 -0.087 0.000 1.070 342 M CA 1.610 56.839 55.300 -0.119 0.000 1.125 342 M CB -0.222 32.197 32.600 -0.302 0.000 1.339 342 M HN 0.280 nan 8.290 nan 0.000 0.409 343 M N 0.095 119.674 119.600 -0.036 0.000 2.106 343 M HA -0.147 4.333 4.480 0.000 0.000 0.259 343 M C 2.254 178.580 176.300 0.044 0.000 1.068 343 M CA 1.933 57.238 55.300 0.008 0.000 1.100 343 M CB -2.144 30.472 32.600 0.028 0.000 1.351 343 M HN 0.509 nan 8.290 nan 0.000 0.404 344 G N 0.290 109.127 108.800 0.061 0.000 2.514 344 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 344 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 344 G C 1.609 176.582 174.900 0.121 0.000 1.198 344 G CA 1.006 46.177 45.100 0.119 0.000 0.780 344 G HN 0.408 nan 8.290 nan 0.000 0.565 345 L N 0.151 121.413 121.223 0.065 0.000 1.971 345 L HA -0.091 4.249 4.340 0.000 0.000 0.215 345 L C 2.985 179.835 176.870 -0.034 0.000 1.072 345 L CA 1.062 55.921 54.840 0.031 0.000 0.758 345 L CB -0.609 41.457 42.059 0.012 0.000 0.889 345 L HN 0.173 nan 8.230 nan 0.000 0.433 346 L N -1.186 119.968 121.223 -0.115 0.000 1.990 346 L HA -0.305 4.035 4.340 0.000 0.000 0.213 346 L C 2.675 179.534 176.870 -0.017 0.000 1.072 346 L CA 1.992 56.730 54.840 -0.170 0.000 0.755 346 L CB -0.925 40.989 42.059 -0.243 0.000 0.889 346 L HN 0.329 nan 8.230 nan 0.000 0.432 347 T N -0.608 113.978 114.554 0.053 0.000 2.746 347 T HA -0.200 4.150 4.350 0.000 0.000 0.267 347 T C 1.790 176.492 174.700 0.005 0.000 1.039 347 T CA 1.632 63.809 62.100 0.129 0.000 1.142 347 T CB -0.275 68.728 68.868 0.225 0.000 0.866 347 T HN 0.373 nan 8.240 nan 0.000 0.444 348 N N 0.795 119.456 118.700 -0.064 0.000 2.084 348 N HA -0.112 4.628 4.740 0.000 0.000 0.190 348 N C 2.105 177.449 175.510 -0.278 0.000 1.030 348 N CA 1.274 54.053 53.050 -0.450 0.000 0.849 348 N CB -0.350 38.056 38.487 -0.135 0.000 1.012 348 N HN 0.277 nan 8.380 nan 0.000 0.423 349 L N 1.600 122.763 121.223 -0.101 0.000 2.012 349 L HA -0.107 4.233 4.340 0.000 0.000 0.210 349 L C 2.476 179.334 176.870 -0.020 0.000 1.073 349 L CA 2.095 56.912 54.840 -0.039 0.000 0.748 349 L CB -1.082 40.985 42.059 0.014 0.000 0.891 349 L HN 0.251 nan 8.230 nan 0.000 0.431 350 A N -0.681 122.147 122.820 0.013 0.000 1.865 350 A HA -0.324 3.996 4.320 0.000 0.000 0.217 350 A C 2.131 179.723 177.584 0.014 0.000 1.191 350 A CA 2.017 54.102 52.037 0.081 0.000 0.623 350 A CB -1.263 17.842 19.000 0.175 0.000 0.826 350 A HN 0.598 nan 8.150 nan 0.000 0.444 351 D N -1.055 119.286 120.400 -0.099 0.000 2.158 351 D HA -0.185 4.455 4.640 0.000 0.000 0.197 351 D C 2.169 178.413 176.300 -0.093 0.000 0.995 351 D CA 1.545 55.456 54.000 -0.149 0.000 0.846 351 D CB -0.053 40.535 40.800 -0.353 0.000 0.941 351 D HN 0.416 nan 8.370 nan 0.000 0.456 352 R N -0.076 120.374 120.500 -0.084 0.000 2.073 352 R HA -0.034 4.306 4.340 0.000 0.000 0.229 352 R C 2.223 178.590 176.300 0.111 0.000 1.120 352 R CA 1.166 57.271 56.100 0.009 0.000 0.967 352 R CB -0.200 30.093 30.300 -0.013 0.000 0.862 352 R HN 0.440 nan 8.270 nan 0.000 0.436 353 E N 0.839 121.081 120.200 0.070 0.000 2.204 353 E HA -0.151 4.199 4.350 0.000 0.000 0.194 353 E C 2.062 178.747 176.600 0.143 0.000 0.989 353 E CA 0.654 57.112 56.400 0.097 0.000 0.824 353 E CB -0.110 29.623 29.700 0.054 0.000 0.756 353 E HN 0.274 nan 8.360 nan 0.000 0.477 354 L N 0.650 121.933 121.223 0.101 0.000 2.042 354 L HA -0.214 4.126 4.340 0.000 0.000 0.210 354 L C 2.449 179.366 176.870 0.078 0.000 1.076 354 L CA 0.887 55.775 54.840 0.080 0.000 0.749 354 L CB -0.383 41.672 42.059 -0.007 0.000 0.893 354 L HN 0.040 nan 8.230 nan 0.000 0.432 355 V N -0.807 119.149 119.914 0.070 0.000 2.233 355 V HA -0.356 3.764 4.120 0.000 0.000 0.247 355 V C 2.454 178.532 176.094 -0.027 0.000 1.050 355 V CA 1.929 64.230 62.300 0.001 0.000 1.010 355 V CB -0.881 30.921 31.823 -0.035 0.000 0.637 355 V HN 0.485 nan 8.190 nan 0.000 0.444 356 H N -1.007 118.090 119.070 0.045 0.000 2.387 356 H HA -0.198 4.358 4.556 0.000 0.000 0.299 356 H C 2.298 177.693 175.328 0.111 0.000 1.099 356 H CA 2.098 58.185 56.048 0.065 0.000 1.315 356 H CB -0.141 29.646 29.762 0.042 0.000 1.380 356 H HN 0.380 nan 8.280 nan 0.000 0.513 357 M N 0.715 120.442 119.600 0.212 0.000 2.065 357 M HA -0.179 4.301 4.480 0.000 0.000 0.259 357 M C 2.234 178.703 176.300 0.281 0.000 1.069 357 M CA 1.606 57.047 55.300 0.235 0.000 1.110 357 M CB -0.125 32.589 32.600 0.190 0.000 1.328 357 M HN 0.125 nan 8.290 nan 0.000 0.405 358 I N 0.488 121.151 120.570 0.155 0.000 2.163 358 I HA -0.386 3.784 4.170 0.000 0.000 0.243 358 I C 2.145 178.296 176.117 0.057 0.000 1.085 358 I CA 1.345 62.700 61.300 0.092 0.000 1.347 358 I CB -0.932 37.100 38.000 0.054 0.000 1.044 358 I HN 0.427 nan 8.210 nan 0.000 0.408 359 N N 0.268 119.006 118.700 0.063 0.000 2.036 359 N HA -0.273 4.467 4.740 0.000 0.000 0.195 359 N C 1.581 177.125 175.510 0.057 0.000 1.037 359 N CA 1.903 54.978 53.050 0.042 0.000 0.855 359 N CB -0.638 37.868 38.487 0.032 0.000 1.033 359 N HN 0.515 nan 8.380 nan 0.000 0.423 360 W N 2.230 123.499 121.300 -0.053 0.000 2.318 360 W HA -0.191 4.469 4.660 0.000 0.000 0.313 360 W C 2.402 178.824 176.519 -0.162 0.000 1.221 360 W CA 2.473 59.774 57.345 -0.074 0.000 1.266 360 W CB -0.605 28.825 29.460 -0.050 0.000 1.150 360 W HN 0.112 nan 8.180 nan 0.000 0.496 361 A N 0.891 123.421 122.820 -0.483 0.000 1.917 361 A HA -0.251 4.069 4.320 0.000 0.000 0.219 361 A C 2.018 179.023 177.584 -0.964 0.000 1.182 361 A CA 2.071 53.427 52.037 -1.135 0.000 0.633 361 A CB -0.817 17.651 19.000 -0.886 0.000 0.819 361 A HN 0.255 nan 8.150 nan 0.000 0.448 362 K N -0.272 119.880 120.400 -0.412 0.000 2.281 362 K HA -0.116 4.204 4.320 0.000 0.000 0.203 362 K C 1.484 178.000 176.600 -0.140 0.000 1.046 362 K CA 0.997 57.213 56.287 -0.118 0.000 0.938 362 K CB -0.199 32.287 32.500 -0.022 0.000 0.737 362 K HN 0.556 nan 8.250 nan 0.000 0.458 363 R N 0.381 120.721 120.500 -0.267 0.000 2.334 363 R HA 0.137 4.477 4.340 0.000 0.000 0.216 363 R C 0.374 176.506 176.300 -0.281 0.000 0.905 363 R CA -0.052 55.921 56.100 -0.211 0.000 1.064 363 R CB -0.247 29.953 30.300 -0.166 0.000 1.046 363 R HN -0.134 nan 8.270 nan 0.000 0.508 364 V N 4.904 124.550 119.914 -0.446 0.000 2.439 364 V HA 0.126 4.246 4.120 0.000 0.000 0.271 364 V C -2.032 173.981 176.094 -0.134 0.000 1.040 364 V CA -1.613 60.462 62.300 -0.374 0.000 1.002 364 V CB 0.898 32.354 31.823 -0.612 0.000 1.000 364 V HN -0.017 nan 8.190 nan 0.000 0.477 365 P HA 0.089 nan 4.420 nan 0.000 0.259 365 P C 1.026 178.340 177.300 0.024 0.000 1.163 365 P CA 1.709 64.798 63.100 -0.019 0.000 0.760 365 P CB 0.313 31.998 31.700 -0.025 0.000 0.762 366 G N 2.609 111.460 108.800 0.084 0.000 2.241 366 G HA2 -0.380 3.580 3.960 0.000 0.000 0.244 366 G HA3 -0.380 3.580 3.960 0.000 0.000 0.244 366 G C 0.867 175.900 174.900 0.223 0.000 0.998 366 G CA 0.192 45.404 45.100 0.187 0.000 0.621 366 G HN 0.489 nan 8.290 nan 0.000 0.519 367 F N 1.595 121.541 119.950 -0.007 0.000 2.069 367 F HA 0.045 4.572 4.527 0.000 0.000 0.298 367 F C 2.633 178.426 175.800 -0.012 0.000 1.113 367 F CA 2.562 60.547 58.000 -0.025 0.000 1.214 367 F CB -0.450 38.479 39.000 -0.119 0.000 0.978 367 F HN 0.094 nan 8.300 nan 0.000 0.474 368 V N 0.511 120.470 119.914 0.075 0.000 2.867 368 V HA -0.260 3.860 4.120 0.000 0.000 0.260 368 V C 1.425 177.456 176.094 -0.106 0.000 1.099 368 V CA 2.057 64.344 62.300 -0.021 0.000 1.122 368 V CB -0.740 31.110 31.823 0.044 0.000 0.708 368 V HN 0.340 nan 8.190 nan 0.000 0.490 369 D N -0.323 120.018 120.400 -0.097 0.000 2.371 369 D HA 0.058 4.698 4.640 0.000 0.000 0.221 369 D C 0.770 176.918 176.300 -0.254 0.000 0.986 369 D CA 0.387 54.271 54.000 -0.194 0.000 0.899 369 D CB 0.119 40.727 40.800 -0.321 0.000 0.902 369 D HN 0.357 nan 8.370 nan 0.000 0.530 370 L N 0.817 121.887 121.223 -0.255 0.000 2.439 370 L HA 0.183 4.523 4.340 0.000 0.000 0.259 370 L C 1.117 177.830 176.870 -0.262 0.000 1.129 370 L CA -0.700 53.973 54.840 -0.278 0.000 0.803 370 L CB 0.797 42.662 42.059 -0.324 0.000 1.161 370 L HN -0.079 nan 8.230 nan 0.000 0.462 371 T N -1.708 112.704 114.554 -0.237 0.000 2.856 371 T HA 0.147 4.497 4.350 0.000 0.000 0.306 371 T C 1.396 175.995 174.700 -0.169 0.000 1.062 371 T CA -0.593 61.406 62.100 -0.168 0.000 1.083 371 T CB 0.660 69.456 68.868 -0.119 0.000 0.984 371 T HN 0.440 nan 8.240 nan 0.000 0.542 372 L N 0.604 121.732 121.223 -0.159 0.000 2.043 372 L HA -0.196 4.144 4.340 0.000 0.000 0.212 372 L C 2.731 179.452 176.870 -0.247 0.000 1.075 372 L CA 1.868 56.578 54.840 -0.216 0.000 0.752 372 L CB -0.785 41.122 42.059 -0.254 0.000 0.891 372 L HN 0.823 nan 8.230 nan 0.000 0.432 373 H N -0.937 118.084 119.070 -0.081 0.000 2.395 373 H HA -0.132 4.424 4.556 0.000 0.000 0.299 373 H C 1.929 177.248 175.328 -0.015 0.000 1.070 373 H CA 1.262 57.262 56.048 -0.080 0.000 1.356 373 H CB 0.029 29.796 29.762 0.009 0.000 1.401 373 H HN 0.265 nan 8.280 nan 0.000 0.524 374 D N 0.448 120.911 120.400 0.105 0.000 2.144 374 D HA -0.138 4.502 4.640 0.000 0.000 0.199 374 D C 1.973 178.336 176.300 0.106 0.000 0.984 374 D CA 0.966 55.053 54.000 0.144 0.000 0.834 374 D CB -0.141 40.492 40.800 -0.278 0.000 0.955 374 D HN 0.531 nan 8.370 nan 0.000 0.465 375 Q N 0.188 119.910 119.800 -0.129 0.000 2.020 375 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 375 Q C 2.443 178.523 176.000 0.133 0.000 0.982 375 Q CA 1.084 56.776 55.803 -0.185 0.000 0.838 375 Q CB -0.105 28.428 28.738 -0.341 0.000 0.899 375 Q HN 0.165 nan 8.270 nan 0.000 0.423 376 V N 0.700 120.621 119.914 0.012 0.000 2.282 376 V HA -0.323 3.797 4.120 0.000 0.000 0.249 376 V C 1.816 177.928 176.094 0.029 0.000 1.057 376 V CA 2.369 64.663 62.300 -0.010 0.000 1.032 376 V CB -0.996 30.739 31.823 -0.147 0.000 0.645 376 V HN 0.402 nan 8.190 nan 0.000 0.447 377 H N 0.111 119.298 119.070 0.195 0.000 2.253 377 H HA -0.146 4.410 4.556 0.000 0.000 0.296 377 H C 2.268 177.723 175.328 0.211 0.000 1.074 377 H CA 2.074 58.242 56.048 0.201 0.000 1.263 377 H CB -0.364 29.544 29.762 0.243 0.000 1.363 377 H HN 0.261 nan 8.280 nan 0.000 0.489 378 L N 0.147 121.588 121.223 0.364 0.000 2.043 378 L HA -0.240 4.100 4.340 0.000 0.000 0.212 378 L C 2.427 179.493 176.870 0.327 0.000 1.075 378 L CA 1.004 56.031 54.840 0.311 0.000 0.752 378 L CB -0.622 41.658 42.059 0.369 0.000 0.891 378 L HN 0.269 nan 8.230 nan 0.000 0.432 379 L N -0.258 121.175 121.223 0.350 0.000 1.970 379 L HA -0.237 4.103 4.340 0.000 0.000 0.212 379 L C 2.698 179.786 176.870 0.363 0.000 1.071 379 L CA 1.524 56.558 54.840 0.323 0.000 0.751 379 L CB -0.435 41.785 42.059 0.268 0.000 0.889 379 L HN 0.272 nan 8.230 nan 0.000 0.432 380 E N -1.081 119.307 120.200 0.313 0.000 2.097 380 E HA -0.286 4.064 4.350 0.000 0.000 0.196 380 E C 2.285 179.214 176.600 0.547 0.000 1.000 380 E CA 1.664 58.295 56.400 0.384 0.000 0.804 380 E CB -0.259 29.591 29.700 0.249 0.000 0.740 380 E HN 0.541 nan 8.360 nan 0.000 0.454 381 C N 0.114 119.628 119.300 0.356 0.000 2.453 381 C HA -0.023 4.437 4.460 0.000 0.000 0.277 381 C C 2.543 177.735 174.990 0.338 0.000 1.262 381 C CA 1.099 60.294 59.018 0.295 0.000 1.718 381 C CB -0.548 27.278 27.740 0.144 0.000 2.031 381 C HN 0.490 nan 8.230 nan 0.000 0.480 382 A N 0.654 123.642 122.820 0.279 0.000 2.345 382 A HA 0.122 4.442 4.320 0.000 0.000 0.225 382 A C 1.706 179.378 177.584 0.148 0.000 1.243 382 A CA 0.071 52.211 52.037 0.171 0.000 0.875 382 A CB -0.692 18.415 19.000 0.179 0.000 0.929 382 A HN 0.870 nan 8.150 nan 0.000 0.502 383 W N -0.566 120.821 121.300 0.146 0.000 2.315 383 W HA -0.273 4.387 4.660 0.000 0.000 0.323 383 W C 1.131 177.681 176.519 0.051 0.000 1.233 383 W CA 1.467 58.872 57.345 0.100 0.000 1.267 383 W CB -1.243 28.283 29.460 0.110 0.000 1.160 383 W HN 0.309 nan 8.180 nan 0.000 0.474 384 L N 1.955 122.521 121.223 -1.096 0.000 2.141 384 L HA -0.110 4.230 4.340 0.000 0.000 0.209 384 L C 2.594 179.213 176.870 -0.418 0.000 1.094 384 L CA 2.124 56.368 54.840 -0.993 0.000 0.763 384 L CB -0.982 40.160 42.059 -1.528 0.000 0.908 384 L HN 0.058 nan 8.230 nan 0.000 0.437 385 E N -0.628 119.394 120.200 -0.295 0.000 2.051 385 E HA -0.213 4.137 4.350 0.000 0.000 0.192 385 E C 2.156 178.711 176.600 -0.075 0.000 0.991 385 E CA 1.378 57.692 56.400 -0.143 0.000 0.799 385 E CB -0.049 29.608 29.700 -0.071 0.000 0.748 385 E HN 0.403 nan 8.360 nan 0.000 0.449 386 I N 1.085 121.630 120.570 -0.042 0.000 2.127 386 I HA -0.284 3.886 4.170 0.000 0.000 0.241 386 I C 2.491 178.580 176.117 -0.047 0.000 1.075 386 I CA 1.376 62.648 61.300 -0.047 0.000 1.334 386 I CB -1.295 36.675 38.000 -0.051 0.000 1.040 386 I HN 0.198 nan 8.210 nan 0.000 0.405 387 L N -0.214 121.000 121.223 -0.015 0.000 2.042 387 L HA -0.242 4.098 4.340 0.000 0.000 0.210 387 L C 2.797 179.657 176.870 -0.017 0.000 1.076 387 L CA 1.472 56.318 54.840 0.011 0.000 0.749 387 L CB -0.425 41.679 42.059 0.076 0.000 0.893 387 L HN 0.242 nan 8.230 nan 0.000 0.432 388 M N -0.925 118.642 119.600 -0.055 0.000 2.132 388 M HA -0.218 4.262 4.480 0.000 0.000 0.263 388 M C 2.408 178.701 176.300 -0.011 0.000 1.065 388 M CA 1.759 57.018 55.300 -0.068 0.000 1.122 388 M CB -0.429 32.104 32.600 -0.112 0.000 1.365 388 M HN 0.244 nan 8.290 nan 0.000 0.411 389 I N 0.627 121.230 120.570 0.055 0.000 2.394 389 I HA -0.149 4.021 4.170 0.000 0.000 0.251 389 I C 2.253 178.565 176.117 0.325 0.000 1.136 389 I CA 1.369 62.800 61.300 0.218 0.000 1.425 389 I CB -0.309 37.845 38.000 0.256 0.000 1.079 389 I HN 0.245 nan 8.210 nan 0.000 0.425 390 G N 1.022 109.958 108.800 0.226 0.000 2.433 390 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 390 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 390 G C 1.537 176.487 174.900 0.084 0.000 1.186 390 G CA 0.994 46.241 45.100 0.245 0.000 0.779 390 G HN 0.402 nan 8.290 nan 0.000 0.543 391 L N 0.956 122.155 121.223 -0.040 0.000 1.971 391 L HA -0.097 4.243 4.340 0.000 0.000 0.215 391 L C 2.943 179.694 176.870 -0.199 0.000 1.072 391 L CA 1.778 56.490 54.840 -0.214 0.000 0.758 391 L CB -0.888 40.963 42.059 -0.346 0.000 0.889 391 L HN 0.095 nan 8.230 nan 0.000 0.433 392 V N -0.285 119.569 119.914 -0.100 0.000 2.250 392 V HA -0.376 3.744 4.120 0.000 0.000 0.250 392 V C 2.246 178.369 176.094 0.048 0.000 1.060 392 V CA 2.514 64.782 62.300 -0.054 0.000 1.030 392 V CB -1.140 30.669 31.823 -0.022 0.000 0.643 392 V HN 0.825 nan 8.190 nan 0.000 0.445 393 W N 2.521 123.777 121.300 -0.072 0.000 2.335 393 W HA -0.248 4.412 4.660 0.000 0.000 0.311 393 W C 2.602 178.928 176.519 -0.322 0.000 1.213 393 W CA 2.171 59.349 57.345 -0.278 0.000 1.274 393 W CB -0.216 28.684 29.460 -0.934 0.000 1.148 393 W HN 0.323 nan 8.180 nan 0.000 0.498 394 R N 0.101 120.322 120.500 -0.467 0.000 2.280 394 R HA 0.041 4.381 4.340 0.000 0.000 0.207 394 R C 1.847 177.857 176.300 -0.483 0.000 1.043 394 R CA 1.340 57.096 56.100 -0.573 0.000 1.006 394 R CB -0.715 29.378 30.300 -0.346 0.000 0.885 394 R HN -0.085 nan 8.270 nan 0.000 0.467 395 S N 0.723 116.194 115.700 -0.381 0.000 2.548 395 S HA 0.124 4.594 4.470 0.000 0.000 0.215 395 S C 1.503 175.979 174.600 -0.206 0.000 0.976 395 S CA -0.090 57.911 58.200 -0.333 0.000 0.908 395 S CB -0.020 62.990 63.200 -0.316 0.000 0.781 395 S HN 0.236 nan 8.310 nan 0.000 0.519 396 M N 1.442 120.902 119.600 -0.234 0.000 2.151 396 M HA -0.218 4.262 4.480 0.000 0.000 0.256 396 M C 0.803 177.051 176.300 -0.087 0.000 1.072 396 M CA 1.678 56.883 55.300 -0.158 0.000 1.090 396 M CB -0.218 32.207 32.600 -0.292 0.000 1.294 396 M HN 0.073 nan 8.290 nan 0.000 0.415 397 E N -0.708 119.456 120.200 -0.060 0.000 2.321 397 E HA 0.011 4.361 4.350 0.000 0.000 0.189 397 E C -0.776 175.820 176.600 -0.006 0.000 1.125 397 E CA 0.334 56.711 56.400 -0.038 0.000 1.005 397 E CB -0.292 29.347 29.700 -0.101 0.000 1.140 397 E HN 0.471 nan 8.360 nan 0.000 0.457 398 H N -1.097 117.895 119.070 -0.130 0.000 2.439 398 H HA 0.265 4.821 4.556 0.000 0.000 0.228 398 H C -2.548 172.726 175.328 -0.090 0.000 1.423 398 H CA -2.859 53.127 56.048 -0.102 0.000 1.386 398 H CB 0.100 29.797 29.762 -0.108 0.000 1.641 398 H HN 0.019 nan 8.280 nan 0.000 0.508 399 P HA 0.019 nan 4.420 nan 0.000 0.261 399 P C 1.263 178.561 177.300 -0.003 0.000 1.173 399 P CA 1.643 64.735 63.100 -0.014 0.000 0.760 399 P CB 0.668 32.352 31.700 -0.027 0.000 0.783 400 G N 1.568 110.362 108.800 -0.010 0.000 2.212 400 G HA2 -0.245 3.715 3.960 0.000 0.000 0.266 400 G HA3 -0.245 3.715 3.960 0.000 0.000 0.266 400 G C 0.092 174.994 174.900 0.004 0.000 0.978 400 G CA 0.182 45.283 45.100 0.001 0.000 0.632 400 G HN 0.567 nan 8.290 nan 0.000 0.537 401 K N -0.571 119.824 120.400 -0.009 0.000 2.400 401 K HA 0.772 5.092 4.320 0.000 0.000 0.246 401 K C -0.656 175.863 176.600 -0.134 0.000 0.995 401 K CA -0.908 55.364 56.287 -0.026 0.000 0.840 401 K CB 2.183 34.702 32.500 0.032 0.000 1.293 401 K HN 0.130 nan 8.250 nan 0.000 0.445 402 L N 2.113 123.217 121.223 -0.198 0.000 2.343 402 L HA 0.358 4.698 4.340 0.000 0.000 0.278 402 L C -0.439 176.218 176.870 -0.356 0.000 0.996 402 L CA -0.871 53.730 54.840 -0.400 0.000 0.831 402 L CB 1.403 43.053 42.059 -0.681 0.000 1.232 402 L HN 0.336 nan 8.230 nan 0.000 0.413 403 L N 3.356 124.320 121.223 -0.431 0.000 2.399 403 L HA 0.236 4.576 4.340 0.000 0.000 0.257 403 L C 0.674 177.346 176.870 -0.330 0.000 1.236 403 L CA 0.395 55.021 54.840 -0.356 0.000 1.144 403 L CB -0.316 41.442 42.059 -0.502 0.000 1.379 403 L HN 0.420 nan 8.230 nan 0.000 0.414 404 F N 1.923 121.773 119.950 -0.166 0.000 2.126 404 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 404 F C 1.567 177.289 175.800 -0.130 0.000 1.096 404 F CA 1.336 59.258 58.000 -0.130 0.000 1.255 404 F CB -0.314 38.636 39.000 -0.083 0.000 0.997 404 F HN 0.517 nan 8.300 nan 0.000 0.479 405 A N -1.511 121.339 122.820 0.051 0.000 2.486 405 A HA 0.553 4.873 4.320 0.000 0.000 0.289 405 A C -1.964 175.554 177.584 -0.111 0.000 1.176 405 A CA -1.197 50.801 52.037 -0.066 0.000 0.757 405 A CB 0.428 19.425 19.000 -0.004 0.000 1.337 405 A HN -0.137 nan 8.150 nan 0.000 0.423 406 P HA -0.088 nan 4.420 nan 0.000 0.218 406 P C 0.500 177.830 177.300 0.050 0.000 1.149 406 P CA 1.545 64.569 63.100 -0.127 0.000 0.817 406 P CB 0.043 31.606 31.700 -0.229 0.000 0.785 407 N N -0.616 118.165 118.700 0.134 0.000 2.328 407 N HA 0.137 4.877 4.740 0.000 0.000 0.247 407 N C -0.558 175.035 175.510 0.138 0.000 1.165 407 N CA -0.207 52.949 53.050 0.177 0.000 0.873 407 N CB -0.076 38.571 38.487 0.266 0.000 1.125 407 N HN 0.031 nan 8.380 nan 0.000 0.513 408 L N 0.764 122.053 121.223 0.110 0.000 2.568 408 L HA 0.468 4.808 4.340 0.000 0.000 0.262 408 L C -1.897 175.058 176.870 0.143 0.000 0.980 408 L CA -0.826 54.103 54.840 0.148 0.000 0.882 408 L CB 1.530 43.684 42.059 0.159 0.000 1.198 408 L HN 0.056 nan 8.230 nan 0.000 0.425 409 L N 5.936 127.240 121.223 0.136 0.000 2.408 409 L HA 0.550 4.890 4.340 0.000 0.000 0.257 409 L C -1.032 175.924 176.870 0.142 0.000 1.053 409 L CA -0.204 54.693 54.840 0.095 0.000 0.922 409 L CB 0.707 42.803 42.059 0.062 0.000 1.261 409 L HN 0.507 nan 8.230 nan 0.000 0.458 410 L N 2.594 123.932 121.223 0.192 0.000 2.466 410 L HA 0.398 4.738 4.340 0.000 0.000 0.257 410 L C 0.335 177.294 176.870 0.147 0.000 1.189 410 L CA -0.264 54.699 54.840 0.203 0.000 0.813 410 L CB 0.701 42.925 42.059 0.275 0.000 1.118 410 L HN 0.545 nan 8.230 nan 0.000 0.471 411 D N 0.453 120.959 120.400 0.177 0.000 2.340 411 D HA 0.153 4.793 4.640 0.000 0.000 0.240 411 D C 0.790 177.216 176.300 0.211 0.000 1.001 411 D CA -0.680 53.405 54.000 0.142 0.000 0.888 411 D CB 1.954 42.826 40.800 0.120 0.000 1.310 411 D HN 0.524 nan 8.370 nan 0.000 0.474 412 R N 2.629 123.236 120.500 0.178 0.000 2.162 412 R HA -0.257 4.083 4.340 0.000 0.000 0.245 412 R C 1.379 177.799 176.300 0.200 0.000 1.129 412 R CA 2.352 58.597 56.100 0.242 0.000 0.940 412 R CB -0.375 30.007 30.300 0.137 0.000 0.875 412 R HN 0.525 nan 8.270 nan 0.000 0.437 413 N N 0.565 119.333 118.700 0.114 0.000 2.258 413 N HA -0.201 4.539 4.740 0.000 0.000 0.187 413 N C 1.571 177.107 175.510 0.042 0.000 1.012 413 N CA 1.649 54.736 53.050 0.063 0.000 0.870 413 N CB -0.205 38.316 38.487 0.056 0.000 0.977 413 N HN 0.595 nan 8.380 nan 0.000 0.434 414 Q N 0.065 119.916 119.800 0.086 0.000 2.364 414 Q HA -0.009 4.331 4.340 0.000 0.000 0.207 414 Q C 2.129 178.059 176.000 -0.118 0.000 0.970 414 Q CA 0.852 56.678 55.803 0.038 0.000 0.888 414 Q CB -0.198 28.599 28.738 0.099 0.000 0.951 414 Q HN 0.396 nan 8.270 nan 0.000 0.469 415 G N 2.407 111.076 108.800 -0.219 0.000 2.418 415 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 415 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 415 G C 1.361 176.014 174.900 -0.411 0.000 1.158 415 G CA 0.372 45.008 45.100 -0.773 0.000 0.771 415 G HN 0.210 nan 8.290 nan 0.000 0.545 416 K N 0.074 120.351 120.400 -0.205 0.000 2.293 416 K HA -0.147 4.173 4.320 0.000 0.000 0.204 416 K C 2.433 178.971 176.600 -0.104 0.000 1.045 416 K CA 1.008 57.221 56.287 -0.123 0.000 0.933 416 K CB -0.653 31.812 32.500 -0.057 0.000 0.736 416 K HN 0.377 nan 8.250 nan 0.000 0.463 417 C N 1.017 120.247 119.300 -0.116 0.000 2.413 417 C HA -0.073 4.387 4.460 0.000 0.000 0.276 417 C C 1.575 176.515 174.990 -0.083 0.000 1.236 417 C CA 0.186 59.157 59.018 -0.079 0.000 1.735 417 C CB -0.361 27.327 27.740 -0.088 0.000 2.031 417 C HN 0.108 nan 8.230 nan 0.000 0.474 418 V N 1.129 120.965 119.914 -0.130 0.000 2.472 418 V HA 0.210 4.330 4.120 0.000 0.000 0.290 418 V C 0.184 176.257 176.094 -0.034 0.000 1.037 418 V CA -0.499 61.761 62.300 -0.067 0.000 0.908 418 V CB 1.290 33.081 31.823 -0.053 0.000 0.985 418 V HN 0.372 nan 8.190 nan 0.000 0.454 419 E N 2.470 122.679 120.200 0.016 0.000 2.529 419 E HA 0.171 4.521 4.350 0.000 0.000 0.259 419 E C 1.318 177.980 176.600 0.103 0.000 0.966 419 E CA 1.001 57.421 56.400 0.032 0.000 0.937 419 E CB 0.405 30.115 29.700 0.017 0.000 0.923 419 E HN 1.080 nan 8.360 nan 0.000 0.468 420 G N 4.422 113.254 108.800 0.054 0.000 2.186 420 G HA2 -0.311 3.649 3.960 0.000 0.000 0.266 420 G HA3 -0.311 3.649 3.960 0.000 0.000 0.266 420 G C 0.835 175.710 174.900 -0.041 0.000 0.982 420 G CA 0.675 45.816 45.100 0.068 0.000 0.670 420 G HN 0.546 nan 8.290 nan 0.000 0.533 421 M N -0.073 119.427 119.600 -0.166 0.000 2.388 421 M HA 0.014 4.494 4.480 0.000 0.000 0.265 421 M C 2.736 178.816 176.300 -0.367 0.000 1.088 421 M CA 1.588 56.655 55.300 -0.388 0.000 1.134 421 M CB -0.283 32.006 32.600 -0.519 0.000 1.384 421 M HN 0.301 nan 8.290 nan 0.000 0.447 422 V N -0.087 119.667 119.914 -0.266 0.000 2.392 422 V HA -0.237 3.883 4.120 0.000 0.000 0.249 422 V C 1.821 177.910 176.094 -0.007 0.000 1.059 422 V CA 1.785 63.993 62.300 -0.152 0.000 1.051 422 V CB -1.259 30.514 31.823 -0.083 0.000 0.658 422 V HN 0.365 nan 8.190 nan 0.000 0.455 423 E N 0.639 120.831 120.200 -0.012 0.000 2.106 423 E HA -0.067 4.283 4.350 0.000 0.000 0.192 423 E C 2.048 178.684 176.600 0.060 0.000 0.984 423 E CA 1.215 57.635 56.400 0.033 0.000 0.806 423 E CB -0.410 29.308 29.700 0.030 0.000 0.750 423 E HN 0.592 nan 8.360 nan 0.000 0.458 424 I N -0.056 120.535 120.570 0.036 0.000 2.202 424 I HA -0.227 3.943 4.170 0.000 0.000 0.242 424 I C 1.687 177.919 176.117 0.192 0.000 1.091 424 I CA 0.783 62.122 61.300 0.064 0.000 1.368 424 I CB -0.186 37.806 38.000 -0.013 0.000 1.058 424 I HN 0.052 nan 8.210 nan 0.000 0.410 425 F N 1.418 121.341 119.950 -0.046 0.000 2.161 425 F HA -0.260 4.267 4.527 0.000 0.000 0.300 425 F C 2.308 178.096 175.800 -0.020 0.000 1.089 425 F CA 1.343 59.329 58.000 -0.022 0.000 1.282 425 F CB -0.922 38.075 39.000 -0.006 0.000 1.010 425 F HN 0.143 nan 8.300 nan 0.000 0.485 426 D N -0.353 120.158 120.400 0.185 0.000 2.084 426 D HA -0.192 4.448 4.640 0.000 0.000 0.194 426 D C 2.493 178.842 176.300 0.082 0.000 0.990 426 D CA 1.304 55.366 54.000 0.103 0.000 0.826 426 D CB -0.407 40.443 40.800 0.084 0.000 0.971 426 D HN 0.213 nan 8.370 nan 0.000 0.453 427 M N -0.022 119.640 119.600 0.103 0.000 2.108 427 M HA -0.149 4.331 4.480 0.000 0.000 0.261 427 M C 2.348 178.698 176.300 0.084 0.000 1.066 427 M CA 1.024 56.418 55.300 0.157 0.000 1.107 427 M CB -0.263 32.414 32.600 0.128 0.000 1.356 427 M HN 0.021 nan 8.290 nan 0.000 0.406 428 L N 0.020 121.234 121.223 -0.015 0.000 2.012 428 L HA -0.246 4.094 4.340 0.000 0.000 0.210 428 L C 2.397 179.201 176.870 -0.110 0.000 1.073 428 L CA 1.311 56.087 54.840 -0.107 0.000 0.748 428 L CB -0.696 41.254 42.059 -0.181 0.000 0.891 428 L HN 0.325 nan 8.230 nan 0.000 0.431 429 L N -0.485 120.690 121.223 -0.079 0.000 2.012 429 L HA -0.234 4.106 4.340 0.000 0.000 0.210 429 L C 2.909 179.744 176.870 -0.059 0.000 1.073 429 L CA 1.296 56.091 54.840 -0.075 0.000 0.748 429 L CB -0.829 41.205 42.059 -0.041 0.000 0.891 429 L HN 0.259 nan 8.230 nan 0.000 0.431 430 A N -0.229 122.577 122.820 -0.024 0.000 1.917 430 A HA -0.246 4.074 4.320 0.000 0.000 0.219 430 A C 2.371 179.911 177.584 -0.073 0.000 1.182 430 A CA 2.588 54.605 52.037 -0.034 0.000 0.633 430 A CB -1.051 17.941 19.000 -0.013 0.000 0.819 430 A HN 0.461 nan 8.150 nan 0.000 0.448 431 T N -0.726 113.787 114.554 -0.069 0.000 2.737 431 T HA -0.132 4.218 4.350 0.000 0.000 0.265 431 T C 2.243 176.722 174.700 -0.368 0.000 1.038 431 T CA 1.606 63.568 62.100 -0.230 0.000 1.144 431 T CB -0.466 68.247 68.868 -0.258 0.000 0.866 431 T HN 0.535 nan 8.240 nan 0.000 0.434 432 S N 0.784 116.347 115.700 -0.228 0.000 2.374 432 S HA -0.179 4.291 4.470 0.000 0.000 0.227 432 S C 2.369 176.937 174.600 -0.053 0.000 1.037 432 S CA 1.860 59.979 58.200 -0.136 0.000 1.024 432 S CB -0.669 62.458 63.200 -0.123 0.000 0.861 432 S HN 0.431 nan 8.310 nan 0.000 0.456 433 S N 0.678 116.342 115.700 -0.061 0.000 2.356 433 S HA -0.124 4.346 4.470 0.000 0.000 0.223 433 S C 2.034 176.637 174.600 0.005 0.000 1.032 433 S CA 1.726 59.912 58.200 -0.025 0.000 1.005 433 S CB -0.503 62.676 63.200 -0.036 0.000 0.867 433 S HN 0.658 nan 8.310 nan 0.000 0.449 434 R N -0.566 119.917 120.500 -0.027 0.000 2.105 434 R HA -0.073 4.267 4.340 0.000 0.000 0.239 434 R C 1.896 178.298 176.300 0.171 0.000 1.135 434 R CA 1.810 57.923 56.100 0.023 0.000 0.967 434 R CB -0.505 29.776 30.300 -0.031 0.000 0.861 434 R HN 0.386 nan 8.270 nan 0.000 0.442 435 F N 0.857 120.831 119.950 0.040 0.000 2.134 435 F HA -0.056 4.471 4.527 0.000 0.000 0.299 435 F C 2.473 178.297 175.800 0.039 0.000 1.097 435 F CA 1.189 59.228 58.000 0.066 0.000 1.264 435 F CB -0.842 38.218 39.000 0.100 0.000 1.001 435 F HN 0.078 nan 8.300 nan 0.000 0.479 436 R N -0.113 120.502 120.500 0.191 0.000 2.082 436 R HA -0.193 4.147 4.340 0.000 0.000 0.234 436 R C 2.351 178.694 176.300 0.071 0.000 1.136 436 R CA 1.720 57.870 56.100 0.082 0.000 0.935 436 R CB -0.313 30.004 30.300 0.030 0.000 0.842 436 R HN 0.184 nan 8.270 nan 0.000 0.430 437 M N -0.238 119.403 119.600 0.069 0.000 2.106 437 M HA -0.242 4.238 4.480 0.000 0.000 0.259 437 M C 2.087 178.424 176.300 0.062 0.000 1.068 437 M CA 1.765 57.096 55.300 0.052 0.000 1.100 437 M CB -0.168 32.458 32.600 0.043 0.000 1.351 437 M HN 0.266 nan 8.290 nan 0.000 0.404 438 M N -0.894 118.764 119.600 0.097 0.000 2.618 438 M HA 0.022 4.502 4.480 0.000 0.000 0.240 438 M C 0.264 176.606 176.300 0.069 0.000 1.123 438 M CA 0.229 55.581 55.300 0.086 0.000 1.060 438 M CB -0.656 32.019 32.600 0.125 0.000 1.535 438 M HN 0.401 nan 8.290 nan 0.000 0.507 439 N N 2.416 121.159 118.700 0.072 0.000 2.642 439 N HA -0.175 4.565 4.740 0.000 0.000 0.269 439 N C -0.840 174.707 175.510 0.062 0.000 1.073 439 N CA -0.272 52.811 53.050 0.055 0.000 0.748 439 N CB -0.357 38.149 38.487 0.033 0.000 0.894 439 N HN 0.238 nan 8.380 nan 0.000 0.548 440 L N 2.074 123.345 121.223 0.081 0.000 2.410 440 L HA 0.169 4.509 4.340 0.000 0.000 0.273 440 L C 0.327 177.293 176.870 0.160 0.000 1.144 440 L CA 0.390 55.259 54.840 0.049 0.000 0.863 440 L CB 1.037 43.025 42.059 -0.119 0.000 1.140 440 L HN 0.235 nan 8.230 nan 0.000 0.463 441 Q N 3.318 123.166 119.800 0.079 0.000 2.312 441 Q HA 0.280 4.620 4.340 0.000 0.000 0.236 441 Q C 1.069 177.095 176.000 0.044 0.000 0.965 441 Q CA 0.533 56.401 55.803 0.109 0.000 0.894 441 Q CB 1.171 29.931 28.738 0.037 0.000 1.225 441 Q HN 0.880 nan 8.270 nan 0.000 0.478 442 G N 1.303 110.174 108.800 0.118 0.000 2.422 442 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 442 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 442 G C 0.876 175.715 174.900 -0.102 0.000 1.146 442 G CA 0.622 45.675 45.100 -0.078 0.000 0.769 442 G HN 0.513 nan 8.290 nan 0.000 0.547 443 E N 0.836 121.014 120.200 -0.036 0.000 2.153 443 E HA -0.037 4.313 4.350 0.000 0.000 0.194 443 E C 2.304 178.854 176.600 -0.084 0.000 0.988 443 E CA 1.027 57.401 56.400 -0.042 0.000 0.811 443 E CB -0.211 29.485 29.700 -0.007 0.000 0.746 443 E HN 0.605 nan 8.360 nan 0.000 0.466 444 E N -0.334 119.811 120.200 -0.093 0.000 2.047 444 E HA -0.140 4.210 4.350 0.000 0.000 0.191 444 E C 1.767 178.256 176.600 -0.185 0.000 0.987 444 E CA 0.750 57.084 56.400 -0.111 0.000 0.799 444 E CB -0.258 29.385 29.700 -0.094 0.000 0.752 444 E HN 0.214 nan 8.360 nan 0.000 0.449 445 F N 1.597 121.256 119.950 -0.485 0.000 2.043 445 F HA -0.288 4.239 4.527 0.000 0.000 0.297 445 F C 2.194 177.728 175.800 -0.443 0.000 1.118 445 F CA 1.282 58.874 58.000 -0.679 0.000 1.202 445 F CB -0.779 37.358 39.000 -1.438 0.000 0.965 445 F HN -0.176 nan 8.300 nan 0.000 0.482 446 V N -0.549 118.981 119.914 -0.639 0.000 2.469 446 V HA -0.367 3.753 4.120 0.000 0.000 0.251 446 V C 2.650 178.559 176.094 -0.309 0.000 1.064 446 V CA 2.041 64.026 62.300 -0.525 0.000 1.066 446 V CB -0.818 30.863 31.823 -0.238 0.000 0.667 446 V HN 0.695 nan 8.190 nan 0.000 0.461 447 C N -0.930 118.239 119.300 -0.217 0.000 2.476 447 C HA -0.040 4.420 4.460 0.000 0.000 0.278 447 C C 2.517 177.441 174.990 -0.111 0.000 1.274 447 C CA 0.693 59.640 59.018 -0.118 0.000 1.713 447 C CB -0.910 26.785 27.740 -0.074 0.000 2.039 447 C HN 0.532 nan 8.230 nan 0.000 0.484 448 L N 0.687 121.820 121.223 -0.149 0.000 2.042 448 L HA -0.191 4.149 4.340 0.000 0.000 0.210 448 L C 2.744 179.556 176.870 -0.097 0.000 1.076 448 L CA 1.521 56.308 54.840 -0.088 0.000 0.749 448 L CB -0.713 41.308 42.059 -0.062 0.000 0.893 448 L HN 0.368 nan 8.230 nan 0.000 0.432 449 K N -0.137 120.112 120.400 -0.252 0.000 2.063 449 K HA -0.175 4.145 4.320 0.000 0.000 0.208 449 K C 2.205 178.838 176.600 0.055 0.000 1.048 449 K CA 1.869 58.034 56.287 -0.205 0.000 0.928 449 K CB 0.010 32.174 32.500 -0.560 0.000 0.713 449 K HN 0.241 nan 8.250 nan 0.000 0.442 450 S N 1.107 116.850 115.700 0.072 0.000 2.383 450 S HA -0.054 4.416 4.470 0.000 0.000 0.227 450 S C 1.935 176.574 174.600 0.065 0.000 1.026 450 S CA 0.831 59.095 58.200 0.106 0.000 0.981 450 S CB -0.144 63.066 63.200 0.017 0.000 0.818 450 S HN 0.261 nan 8.310 nan 0.000 0.472 451 I N 1.664 122.256 120.570 0.036 0.000 2.163 451 I HA -0.210 3.960 4.170 0.000 0.000 0.243 451 I C 2.091 178.248 176.117 0.067 0.000 1.085 451 I CA 1.297 62.623 61.300 0.043 0.000 1.347 451 I CB -0.490 37.532 38.000 0.036 0.000 1.044 451 I HN 0.272 nan 8.210 nan 0.000 0.408 452 I N 0.343 120.956 120.570 0.071 0.000 2.163 452 I HA -0.323 3.847 4.170 0.000 0.000 0.243 452 I C 2.634 178.820 176.117 0.115 0.000 1.085 452 I CA 1.363 62.714 61.300 0.085 0.000 1.347 452 I CB -0.435 37.606 38.000 0.068 0.000 1.044 452 I HN 0.272 nan 8.210 nan 0.000 0.408 453 L N 0.850 122.168 121.223 0.158 0.000 2.042 453 L HA -0.189 4.151 4.340 0.000 0.000 0.210 453 L C 2.223 179.190 176.870 0.161 0.000 1.076 453 L CA 1.929 56.882 54.840 0.189 0.000 0.749 453 L CB -0.447 41.722 42.059 0.183 0.000 0.893 453 L HN 0.133 nan 8.230 nan 0.000 0.432 454 L N -0.555 120.738 121.223 0.118 0.000 2.209 454 L HA -0.067 4.273 4.340 0.000 0.000 0.207 454 L C 2.319 179.204 176.870 0.024 0.000 1.094 454 L CA 1.160 56.054 54.840 0.090 0.000 0.790 454 L CB -0.546 41.544 42.059 0.052 0.000 0.932 454 L HN 0.487 nan 8.230 nan 0.000 0.447 455 N N -0.813 117.911 118.700 0.040 0.000 2.415 455 N HA -0.087 4.653 4.740 0.000 0.000 0.176 455 N C 1.692 177.237 175.510 0.058 0.000 1.042 455 N CA 0.567 53.638 53.050 0.034 0.000 0.902 455 N CB 0.383 38.927 38.487 0.095 0.000 0.986 455 N HN 0.121 nan 8.380 nan 0.000 0.447 456 S N -0.235 115.508 115.700 0.071 0.000 2.356 456 S HA -0.040 4.430 4.470 0.000 0.000 0.223 456 S C 1.608 176.240 174.600 0.052 0.000 1.032 456 S CA 1.386 59.639 58.200 0.088 0.000 1.005 456 S CB -0.395 62.861 63.200 0.093 0.000 0.867 456 S HN 0.578 nan 8.310 nan 0.000 0.449 457 G N 0.189 108.972 108.800 -0.029 0.000 3.284 457 G HA2 0.162 4.122 3.960 0.000 0.000 0.236 457 G HA3 0.162 4.122 3.960 0.000 0.000 0.236 457 G C 1.055 175.672 174.900 -0.471 0.000 1.158 457 G CA -0.072 44.943 45.100 -0.141 0.000 0.774 457 G HN 0.352 nan 8.290 nan 0.000 0.545 458 V N 0.154 119.774 119.914 -0.490 0.000 2.407 458 V HA -0.107 4.013 4.120 0.000 0.000 0.248 458 V C 1.842 177.454 176.094 -0.803 0.000 1.055 458 V CA 1.290 63.086 62.300 -0.840 0.000 1.049 458 V CB -0.400 30.996 31.823 -0.711 0.000 0.662 458 V HN 0.538 nan 8.190 nan 0.000 0.455 459 Y N 0.890 121.053 120.300 -0.229 0.000 2.465 459 Y HA 0.182 4.732 4.550 0.000 0.000 0.311 459 Y C 1.084 176.907 175.900 -0.128 0.000 1.204 459 Y CA 0.622 58.650 58.100 -0.120 0.000 1.272 459 Y CB -0.395 38.034 38.460 -0.051 0.000 1.083 459 Y HN 0.362 nan 8.280 nan 0.000 0.508 460 T N -2.467 111.996 114.554 -0.151 0.000 3.748 460 T HA 0.222 4.572 4.350 0.000 0.000 0.281 460 T C -0.211 174.419 174.700 -0.118 0.000 0.977 460 T CA -0.421 61.620 62.100 -0.099 0.000 1.056 460 T CB -0.559 68.261 68.868 -0.080 0.000 1.138 460 T HN -0.152 nan 8.240 nan 0.000 0.498 466 L N 2.123 123.337 121.223 -0.015 0.000 2.127 466 L HA 0.378 4.718 4.340 0.000 0.000 0.211 466 L C 2.555 179.407 176.870 -0.031 0.000 1.089 466 L CA 3.107 57.937 54.840 -0.016 0.000 0.757 466 L CB -1.872 40.178 42.059 -0.016 0.000 0.899 466 L HN 0.631 nan 8.230 nan 0.000 0.434 467 K N -0.878 119.493 120.400 -0.049 0.000 2.155 467 K HA -0.112 4.208 4.320 0.000 0.000 0.203 467 K C 2.540 179.077 176.600 -0.106 0.000 1.052 467 K CA 1.278 57.518 56.287 -0.079 0.000 0.948 467 K CB 0.024 32.468 32.500 -0.092 0.000 0.728 467 K HN 0.607 nan 8.250 nan 0.000 0.448 468 S N 0.786 116.434 115.700 -0.087 0.000 2.368 468 S HA -0.140 4.330 4.470 0.000 0.000 0.224 468 S C 2.331 176.925 174.600 -0.010 0.000 1.029 468 S CA 1.374 59.526 58.200 -0.080 0.000 0.988 468 S CB -0.547 62.656 63.200 0.004 0.000 0.838 468 S HN 0.394 nan 8.310 nan 0.000 0.462 469 L N 2.025 123.251 121.223 0.005 0.000 2.083 469 L HA 0.042 4.382 4.340 0.000 0.000 0.209 469 L C 2.342 179.226 176.870 0.023 0.000 1.083 469 L CA 2.459 57.317 54.840 0.030 0.000 0.752 469 L CB -1.621 40.454 42.059 0.026 0.000 0.899 469 L HN 0.624 nan 8.230 nan 0.000 0.433 470 E N -1.245 118.949 120.200 -0.009 0.000 2.112 470 E HA -0.220 4.130 4.350 0.000 0.000 0.190 470 E C 2.038 178.632 176.600 -0.011 0.000 0.979 470 E CA 0.968 57.361 56.400 -0.011 0.000 0.814 470 E CB -0.141 29.536 29.700 -0.038 0.000 0.762 470 E HN 0.759 nan 8.360 nan 0.000 0.460 471 E N 1.227 121.385 120.200 -0.071 0.000 2.051 471 E HA -0.162 4.188 4.350 0.000 0.000 0.192 471 E C 2.094 178.715 176.600 0.035 0.000 0.991 471 E CA 0.992 57.325 56.400 -0.112 0.000 0.799 471 E CB -0.075 29.366 29.700 -0.431 0.000 0.748 471 E HN 0.323 nan 8.360 nan 0.000 0.449 472 K N 0.699 121.140 120.400 0.069 0.000 2.026 472 K HA -0.153 4.167 4.320 0.000 0.000 0.208 472 K C 1.830 178.408 176.600 -0.037 0.000 1.048 472 K CA 1.456 57.754 56.287 0.018 0.000 0.929 472 K CB -0.087 32.443 32.500 0.049 0.000 0.713 472 K HN 0.033 nan 8.250 nan 0.000 0.439 473 D N -0.026 120.419 120.400 0.074 0.000 2.104 473 D HA -0.181 4.459 4.640 0.000 0.000 0.194 473 D C 1.865 178.219 176.300 0.090 0.000 0.994 473 D CA 1.309 55.379 54.000 0.117 0.000 0.830 473 D CB -0.592 40.269 40.800 0.101 0.000 0.959 473 D HN 0.263 nan 8.370 nan 0.000 0.452 474 H N 0.820 119.884 119.070 -0.009 0.000 2.289 474 H HA -0.123 4.433 4.556 0.000 0.000 0.294 474 H C 2.154 177.472 175.328 -0.017 0.000 1.095 474 H CA 1.651 57.688 56.048 -0.019 0.000 1.256 474 H CB -0.578 29.156 29.762 -0.047 0.000 1.359 474 H HN 0.112 nan 8.280 nan 0.000 0.487 475 I N -0.358 120.126 120.570 -0.143 0.000 2.163 475 I HA -0.341 3.829 4.170 0.000 0.000 0.243 475 I C 2.409 178.415 176.117 -0.186 0.000 1.085 475 I CA 1.554 62.731 61.300 -0.205 0.000 1.347 475 I CB -0.476 37.430 38.000 -0.157 0.000 1.044 475 I HN 0.439 nan 8.210 nan 0.000 0.408 476 H N 0.373 119.409 119.070 -0.057 0.000 2.352 476 H HA -0.165 4.391 4.556 0.000 0.000 0.299 476 H C 2.358 177.651 175.328 -0.059 0.000 1.097 476 H CA 1.432 57.452 56.048 -0.047 0.000 1.311 476 H CB -0.332 29.415 29.762 -0.025 0.000 1.377 476 H HN 0.164 nan 8.280 nan 0.000 0.504 477 R N 0.432 120.952 120.500 0.032 0.000 2.080 477 R HA -0.101 4.239 4.340 0.000 0.000 0.236 477 R C 2.501 178.759 176.300 -0.070 0.000 1.137 477 R CA 1.228 57.315 56.100 -0.021 0.000 0.943 477 R CB -0.665 29.610 30.300 -0.042 0.000 0.846 477 R HN 0.094 nan 8.270 nan 0.000 0.431 478 V N 0.642 120.454 119.914 -0.170 0.000 2.407 478 V HA -0.216 3.904 4.120 0.000 0.000 0.248 478 V C 2.287 178.344 176.094 -0.063 0.000 1.055 478 V CA 1.658 63.871 62.300 -0.146 0.000 1.049 478 V CB -0.494 31.189 31.823 -0.234 0.000 0.662 478 V HN 0.299 nan 8.190 nan 0.000 0.455 479 L N -0.058 121.144 121.223 -0.036 0.000 2.042 479 L HA -0.223 4.117 4.340 0.000 0.000 0.210 479 L C 2.423 179.305 176.870 0.020 0.000 1.076 479 L CA 1.698 56.546 54.840 0.014 0.000 0.749 479 L CB -0.669 41.429 42.059 0.065 0.000 0.893 479 L HN 0.373 nan 8.230 nan 0.000 0.432 480 D N -0.313 120.098 120.400 0.018 0.000 2.117 480 D HA -0.196 4.444 4.640 0.000 0.000 0.198 480 D C 2.087 178.392 176.300 0.008 0.000 0.982 480 D CA 1.071 55.081 54.000 0.016 0.000 0.828 480 D CB -0.016 40.793 40.800 0.015 0.000 0.967 480 D HN 0.109 nan 8.370 nan 0.000 0.464 481 K N 0.730 121.126 120.400 -0.006 0.000 2.032 481 K HA -0.080 4.240 4.320 0.000 0.000 0.209 481 K C 2.098 178.694 176.600 -0.006 0.000 1.048 481 K CA 0.810 57.090 56.287 -0.011 0.000 0.927 481 K CB -0.365 32.120 32.500 -0.025 0.000 0.712 481 K HN 0.061 nan 8.250 nan 0.000 0.441 482 I N 0.296 120.862 120.570 -0.007 0.000 2.286 482 I HA -0.281 3.889 4.170 0.000 0.000 0.248 482 I C 2.008 178.133 176.117 0.013 0.000 1.115 482 I CA 1.407 62.706 61.300 -0.002 0.000 1.392 482 I CB -0.404 37.593 38.000 -0.006 0.000 1.065 482 I HN 0.222 nan 8.210 nan 0.000 0.418 483 T N 0.182 114.749 114.554 0.021 0.000 2.652 483 T HA -0.199 4.151 4.350 0.000 0.000 0.267 483 T C 1.548 176.273 174.700 0.041 0.000 1.039 483 T CA 1.762 63.881 62.100 0.033 0.000 1.153 483 T CB -0.343 68.547 68.868 0.036 0.000 0.863 483 T HN 0.324 nan 8.240 nan 0.000 0.428 484 D N 0.970 121.391 120.400 0.036 0.000 2.133 484 D HA -0.085 4.555 4.640 0.000 0.000 0.195 484 D C 2.322 178.661 176.300 0.064 0.000 0.997 484 D CA 1.351 55.378 54.000 0.045 0.000 0.840 484 D CB -0.747 40.067 40.800 0.022 0.000 0.947 484 D HN 0.360 nan 8.370 nan 0.000 0.452 485 T N 1.160 115.740 114.554 0.044 0.000 2.759 485 T HA -0.104 4.246 4.350 0.000 0.000 0.269 485 T C 2.218 176.979 174.700 0.103 0.000 1.042 485 T CA 0.491 62.632 62.100 0.069 0.000 1.140 485 T CB -0.258 68.626 68.868 0.026 0.000 0.864 485 T HN 0.138 nan 8.240 nan 0.000 0.455 486 L N 0.316 121.575 121.223 0.060 0.000 1.994 486 L HA -0.072 4.268 4.340 0.000 0.000 0.208 486 L C 2.534 179.431 176.870 0.044 0.000 1.071 486 L CA 1.060 55.925 54.840 0.041 0.000 0.745 486 L CB -0.426 41.650 42.059 0.028 0.000 0.892 486 L HN 0.238 nan 8.230 nan 0.000 0.431 487 I N -0.588 120.018 120.570 0.061 0.000 2.163 487 I HA -0.350 3.820 4.170 0.000 0.000 0.243 487 I C 2.523 178.667 176.117 0.044 0.000 1.085 487 I CA 1.714 63.042 61.300 0.048 0.000 1.347 487 I CB -1.285 36.756 38.000 0.068 0.000 1.044 487 I HN 0.415 nan 8.210 nan 0.000 0.408 488 H N 1.534 120.604 119.070 -0.000 0.000 2.289 488 H HA -0.200 4.356 4.556 0.000 0.000 0.294 488 H C 2.260 177.584 175.328 -0.006 0.000 1.095 488 H CA 2.038 58.084 56.048 -0.003 0.000 1.256 488 H CB -0.467 29.295 29.762 -0.001 0.000 1.359 488 H HN 0.195 nan 8.280 nan 0.000 0.487 489 L N -0.629 120.535 121.223 -0.097 0.000 2.013 489 L HA -0.269 4.071 4.340 0.000 0.000 0.212 489 L C 2.849 179.629 176.870 -0.149 0.000 1.073 489 L CA 1.989 56.739 54.840 -0.150 0.000 0.753 489 L CB -0.423 41.621 42.059 -0.024 0.000 0.890 489 L HN 0.422 nan 8.230 nan 0.000 0.432 490 M N -1.207 118.338 119.600 -0.091 0.000 2.117 490 M HA -0.204 4.276 4.480 0.000 0.000 0.262 490 M C 2.424 178.668 176.300 -0.093 0.000 1.065 490 M CA 1.880 57.136 55.300 -0.074 0.000 1.114 490 M CB -0.345 32.224 32.600 -0.050 0.000 1.361 490 M HN 0.348 nan 8.290 nan 0.000 0.408 491 A N 0.812 123.564 122.820 -0.112 0.000 1.877 491 A HA -0.188 4.132 4.320 0.000 0.000 0.216 491 A C 2.338 179.847 177.584 -0.124 0.000 1.186 491 A CA 2.558 54.533 52.037 -0.103 0.000 0.620 491 A CB -1.214 17.736 19.000 -0.082 0.000 0.822 491 A HN 0.454 nan 8.150 nan 0.000 0.443 492 K N -0.546 119.730 120.400 -0.207 0.000 2.160 492 K HA 0.120 4.440 4.320 0.000 0.000 0.206 492 K C 2.003 178.538 176.600 -0.109 0.000 1.047 492 K CA 2.009 58.185 56.287 -0.186 0.000 0.930 492 K CB -1.318 31.014 32.500 -0.279 0.000 0.720 492 K HN 1.081 nan 8.250 nan 0.000 0.450 493 A N -0.255 122.509 122.820 -0.092 0.000 2.259 493 A HA 0.474 4.794 4.320 0.000 0.000 0.208 493 A C 1.638 179.194 177.584 -0.048 0.000 1.201 493 A CA 0.796 52.799 52.037 -0.057 0.000 0.824 493 A CB -0.974 17.999 19.000 -0.045 0.000 0.838 493 A HN 1.681 nan 8.150 nan 0.000 0.485 494 G N -0.044 108.723 108.800 -0.055 0.000 2.370 494 G HA2 -0.190 3.770 3.960 0.000 0.000 0.295 494 G HA3 -0.190 3.770 3.960 0.000 0.000 0.295 494 G C -0.244 174.630 174.900 -0.042 0.000 1.045 494 G CA 0.390 45.463 45.100 -0.045 0.000 1.199 494 G HN 0.514 nan 8.290 nan 0.000 0.513 495 L N 0.373 121.565 121.223 -0.052 0.000 2.331 495 L HA 0.526 4.866 4.340 0.000 0.000 0.275 495 L C 1.296 178.130 176.870 -0.060 0.000 1.022 495 L CA -1.087 53.723 54.840 -0.050 0.000 0.812 495 L CB 1.362 43.390 42.059 -0.052 0.000 1.257 495 L HN 0.224 nan 8.230 nan 0.000 0.435 496 T N 1.381 115.903 114.554 -0.054 0.000 2.791 496 T HA -0.032 4.318 4.350 0.000 0.000 0.323 496 T C 1.409 176.047 174.700 -0.104 0.000 1.082 496 T CA -0.280 61.785 62.100 -0.059 0.000 1.084 496 T CB 0.741 69.583 68.868 -0.043 0.000 0.992 496 T HN 0.474 nan 8.240 nan 0.000 0.547 497 L N 0.886 122.042 121.223 -0.113 0.000 2.131 497 L HA -0.163 4.177 4.340 0.000 0.000 0.210 497 L C 2.725 179.394 176.870 -0.335 0.000 1.092 497 L CA 1.810 56.520 54.840 -0.217 0.000 0.759 497 L CB -0.480 41.516 42.059 -0.106 0.000 0.903 497 L HN 0.810 nan 8.230 nan 0.000 0.435 498 Q N -0.622 119.100 119.800 -0.130 0.000 2.137 498 Q HA -0.207 4.133 4.340 0.000 0.000 0.198 498 Q C 1.993 177.957 176.000 -0.060 0.000 0.960 498 Q CA 1.139 56.914 55.803 -0.046 0.000 0.847 498 Q CB 0.050 28.797 28.738 0.015 0.000 0.915 498 Q HN 0.576 nan 8.270 nan 0.000 0.448 499 Q N 0.032 119.791 119.800 -0.069 0.000 2.167 499 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 499 Q C 2.072 178.033 176.000 -0.065 0.000 0.970 499 Q CA 1.239 57.015 55.803 -0.045 0.000 0.855 499 Q CB -0.037 28.677 28.738 -0.039 0.000 0.911 499 Q HN 0.506 nan 8.270 nan 0.000 0.438 500 Q N 0.101 119.814 119.800 -0.144 0.000 2.002 500 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 500 Q C 2.046 177.984 176.000 -0.103 0.000 0.988 500 Q CA 1.471 57.178 55.803 -0.160 0.000 0.843 500 Q CB -0.096 28.484 28.738 -0.262 0.000 0.908 500 Q HN 0.570 nan 8.270 nan 0.000 0.420 501 H N 0.398 119.474 119.070 0.010 0.000 2.456 501 H HA -0.092 4.464 4.556 0.000 0.000 0.296 501 H C 1.958 177.295 175.328 0.014 0.000 1.079 501 H CA 1.201 57.256 56.048 0.013 0.000 1.322 501 H CB -0.059 29.710 29.762 0.011 0.000 1.388 501 H HN 0.425 nan 8.280 nan 0.000 0.538 502 Q N 0.618 120.476 119.800 0.098 0.000 2.020 502 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 502 Q C 2.503 178.536 176.000 0.054 0.000 0.974 502 Q CA 0.650 56.493 55.803 0.067 0.000 0.829 502 Q CB -0.048 28.716 28.738 0.043 0.000 0.894 502 Q HN 0.307 nan 8.270 nan 0.000 0.433 503 R N 0.628 121.150 120.500 0.038 0.000 2.103 503 R HA -0.213 4.127 4.340 0.000 0.000 0.242 503 R C 2.307 178.637 176.300 0.049 0.000 1.142 503 R CA 1.208 57.331 56.100 0.037 0.000 0.960 503 R CB -0.356 29.955 30.300 0.018 0.000 0.858 503 R HN 0.172 nan 8.270 nan 0.000 0.439 504 L N 0.497 121.754 121.223 0.056 0.000 1.956 504 L HA -0.195 4.145 4.340 0.000 0.000 0.216 504 L C 2.292 179.202 176.870 0.066 0.000 1.073 504 L CA 2.436 57.314 54.840 0.064 0.000 0.762 504 L CB -1.006 41.105 42.059 0.087 0.000 0.889 504 L HN 0.283 nan 8.230 nan 0.000 0.433 505 A N -1.359 121.502 122.820 0.069 0.000 1.883 505 A HA -0.267 4.053 4.320 0.000 0.000 0.217 505 A C 2.150 179.771 177.584 0.061 0.000 1.186 505 A CA 1.862 53.935 52.037 0.059 0.000 0.624 505 A CB -0.692 18.340 19.000 0.054 0.000 0.822 505 A HN 0.665 nan 8.150 nan 0.000 0.444 506 Q N -0.330 119.508 119.800 0.062 0.000 2.096 506 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 506 Q C 2.245 178.302 176.000 0.096 0.000 0.982 506 Q CA 1.482 57.327 55.803 0.070 0.000 0.850 506 Q CB -0.518 28.260 28.738 0.067 0.000 0.901 506 Q HN 0.747 nan 8.270 nan 0.000 0.422 507 L N 0.081 121.362 121.223 0.096 0.000 1.994 507 L HA -0.188 4.152 4.340 0.000 0.000 0.208 507 L C 2.479 179.422 176.870 0.123 0.000 1.071 507 L CA 0.947 55.860 54.840 0.121 0.000 0.745 507 L CB -0.586 41.519 42.059 0.076 0.000 0.892 507 L HN 0.185 nan 8.230 nan 0.000 0.431 508 L N -0.491 120.786 121.223 0.091 0.000 2.131 508 L HA -0.221 4.119 4.340 0.000 0.000 0.210 508 L C 2.456 179.378 176.870 0.087 0.000 1.092 508 L CA 0.954 55.845 54.840 0.085 0.000 0.759 508 L CB -0.465 41.635 42.059 0.068 0.000 0.903 508 L HN 0.303 nan 8.230 nan 0.000 0.435 509 L N -0.559 120.712 121.223 0.080 0.000 2.275 509 L HA -0.187 4.153 4.340 0.000 0.000 0.215 509 L C 2.386 179.307 176.870 0.085 0.000 1.119 509 L CA 0.977 55.857 54.840 0.068 0.000 0.790 509 L CB -0.284 41.803 42.059 0.046 0.000 0.919 509 L HN 0.222 nan 8.230 nan 0.000 0.443 510 I N -0.368 120.273 120.570 0.117 0.000 2.394 510 I HA -0.281 3.889 4.170 0.000 0.000 0.251 510 I C 2.298 178.499 176.117 0.140 0.000 1.136 510 I CA 1.007 62.388 61.300 0.135 0.000 1.425 510 I CB -0.123 37.991 38.000 0.190 0.000 1.079 510 I HN 0.187 nan 8.210 nan 0.000 0.425 511 L N -0.655 120.646 121.223 0.130 0.000 2.081 511 L HA -0.283 4.057 4.340 0.000 0.000 0.212 511 L C 2.660 179.585 176.870 0.091 0.000 1.080 511 L CA 1.248 56.153 54.840 0.107 0.000 0.754 511 L CB -0.825 41.293 42.059 0.097 0.000 0.893 511 L HN 0.218 nan 8.230 nan 0.000 0.433 512 S N -1.285 114.471 115.700 0.093 0.000 2.365 512 S HA -0.284 4.186 4.470 0.000 0.000 0.225 512 S C 2.023 176.704 174.600 0.134 0.000 1.039 512 S CA 1.437 59.691 58.200 0.091 0.000 1.033 512 S CB -0.390 62.855 63.200 0.075 0.000 0.887 512 S HN 0.528 nan 8.310 nan 0.000 0.447 513 H N 0.002 119.090 119.070 0.030 0.000 2.353 513 H HA -0.047 4.509 4.556 0.000 0.000 0.300 513 H C 2.160 177.519 175.328 0.051 0.000 1.090 513 H CA 1.734 57.803 56.048 0.035 0.000 1.327 513 H CB -0.184 29.568 29.762 -0.015 0.000 1.383 513 H HN 0.384 nan 8.280 nan 0.000 0.508 514 I N 0.393 120.944 120.570 -0.031 0.000 2.226 514 I HA -0.266 3.904 4.170 0.000 0.000 0.245 514 I C 2.858 178.926 176.117 -0.082 0.000 1.100 514 I CA 1.131 62.367 61.300 -0.107 0.000 1.374 514 I CB -0.200 37.785 38.000 -0.024 0.000 1.057 514 I HN 0.140 nan 8.210 nan 0.000 0.413 515 R N 0.442 120.937 120.500 -0.008 0.000 2.080 515 R HA -0.268 4.072 4.340 0.000 0.000 0.236 515 R C 2.361 178.647 176.300 -0.024 0.000 1.137 515 R CA 2.042 58.139 56.100 -0.005 0.000 0.943 515 R CB -0.875 29.448 30.300 0.037 0.000 0.846 515 R HN 0.412 nan 8.270 nan 0.000 0.431 516 H N -0.461 118.575 119.070 -0.057 0.000 2.289 516 H HA -0.147 4.409 4.556 0.000 0.000 0.294 516 H C 2.012 177.278 175.328 -0.103 0.000 1.095 516 H CA 2.764 58.782 56.048 -0.051 0.000 1.256 516 H CB -0.236 29.533 29.762 0.012 0.000 1.359 516 H HN 0.210 nan 8.280 nan 0.000 0.487 517 M N -0.800 118.672 119.600 -0.213 0.000 2.108 517 M HA -0.230 4.250 4.480 0.000 0.000 0.261 517 M C 2.679 178.837 176.300 -0.237 0.000 1.066 517 M CA 1.961 57.105 55.300 -0.260 0.000 1.107 517 M CB -0.200 32.215 32.600 -0.308 0.000 1.356 517 M HN 0.425 nan 8.290 nan 0.000 0.406 518 S N 0.360 115.926 115.700 -0.223 0.000 2.382 518 S HA -0.163 4.307 4.470 0.000 0.000 0.228 518 S C 1.614 176.071 174.600 -0.238 0.000 1.027 518 S CA 1.594 59.646 58.200 -0.247 0.000 0.991 518 S CB -0.386 62.666 63.200 -0.245 0.000 0.823 518 S HN 0.477 nan 8.310 nan 0.000 0.469 519 N N 1.776 120.348 118.700 -0.212 0.000 2.084 519 N HA -0.042 4.698 4.740 0.000 0.000 0.190 519 N C 1.762 177.168 175.510 -0.174 0.000 1.030 519 N CA 1.327 54.272 53.050 -0.176 0.000 0.849 519 N CB -0.329 38.061 38.487 -0.162 0.000 1.012 519 N HN 0.520 nan 8.380 nan 0.000 0.423 520 K N 0.382 120.642 120.400 -0.234 0.000 2.057 520 K HA -0.030 4.290 4.320 0.000 0.000 0.207 520 K C 2.115 178.679 176.600 -0.060 0.000 1.049 520 K CA 1.131 57.330 56.287 -0.147 0.000 0.931 520 K CB -0.796 31.600 32.500 -0.173 0.000 0.714 520 K HN 0.223 nan 8.250 nan 0.000 0.440 521 G N 2.203 110.943 108.800 -0.099 0.000 2.440 521 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 521 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 521 G C 1.591 176.499 174.900 0.012 0.000 1.154 521 G CA 0.946 46.017 45.100 -0.047 0.000 0.767 521 G HN 0.111 nan 8.290 nan 0.000 0.552 522 M N 0.366 119.928 119.600 -0.064 0.000 2.132 522 M HA 0.030 4.510 4.480 0.000 0.000 0.263 522 M C 2.315 178.679 176.300 0.107 0.000 1.065 522 M CA 0.865 56.170 55.300 0.009 0.000 1.122 522 M CB -1.210 31.358 32.600 -0.053 0.000 1.365 522 M HN 0.113 nan 8.290 nan 0.000 0.411 523 E N 0.016 120.249 120.200 0.055 0.000 2.070 523 E HA -0.236 4.114 4.350 0.000 0.000 0.197 523 E C 2.064 178.766 176.600 0.169 0.000 1.004 523 E CA 1.356 57.806 56.400 0.084 0.000 0.805 523 E CB -0.735 28.984 29.700 0.032 0.000 0.744 523 E HN 0.575 nan 8.360 nan 0.000 0.451 524 H N 0.381 119.489 119.070 0.063 0.000 2.326 524 H HA -0.107 4.449 4.556 0.000 0.000 0.301 524 H C 2.314 177.697 175.328 0.092 0.000 1.081 524 H CA 1.540 57.627 56.048 0.065 0.000 1.334 524 H CB -0.217 29.563 29.762 0.030 0.000 1.385 524 H HN 0.136 nan 8.280 nan 0.000 0.504 525 L N 0.694 122.052 121.223 0.226 0.000 2.079 525 L HA -0.208 4.132 4.340 0.000 0.000 0.210 525 L C 2.429 179.355 176.870 0.093 0.000 1.081 525 L CA 1.785 56.733 54.840 0.180 0.000 0.752 525 L CB -1.153 41.065 42.059 0.265 0.000 0.896 525 L HN 0.263 nan 8.230 nan 0.000 0.433 526 Y N 0.020 120.337 120.300 0.028 0.000 2.145 526 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 526 Y C 2.752 178.631 175.900 -0.035 0.000 1.145 526 Y CA 2.017 60.128 58.100 0.018 0.000 1.148 526 Y CB -0.422 38.062 38.460 0.040 0.000 0.981 526 Y HN 0.449 nan 8.280 nan 0.000 0.507 527 S N -0.447 115.257 115.700 0.006 0.000 2.368 527 S HA -0.200 4.270 4.470 0.000 0.000 0.224 527 S C 1.956 176.430 174.600 -0.211 0.000 1.029 527 S CA 1.282 59.415 58.200 -0.111 0.000 0.988 527 S CB -0.574 62.592 63.200 -0.056 0.000 0.838 527 S HN 0.325 nan 8.310 nan 0.000 0.462 528 M N 2.541 121.976 119.600 -0.275 0.000 2.108 528 M HA -0.120 4.360 4.480 0.000 0.000 0.257 528 M C 2.182 178.386 176.300 -0.160 0.000 1.071 528 M CA 1.939 57.104 55.300 -0.225 0.000 1.093 528 M CB -1.234 31.237 32.600 -0.216 0.000 1.345 528 M HN 0.621 nan 8.290 nan 0.000 0.403 529 K N -1.032 119.261 120.400 -0.178 0.000 2.057 529 K HA -0.125 4.195 4.320 0.000 0.000 0.206 529 K C 2.261 178.727 176.600 -0.223 0.000 1.050 529 K CA 1.690 57.867 56.287 -0.183 0.000 0.935 529 K CB -0.605 31.775 32.500 -0.200 0.000 0.715 529 K HN 0.323 nan 8.250 nan 0.000 0.439 530 C N 1.230 120.346 119.300 -0.306 0.000 2.440 530 C HA 0.068 4.528 4.460 0.000 0.000 0.278 530 C C 1.952 176.855 174.990 -0.145 0.000 1.295 530 C CA 0.770 59.640 59.018 -0.246 0.000 1.738 530 C CB -0.660 26.905 27.740 -0.290 0.000 1.987 530 C HN 0.466 nan 8.230 nan 0.000 0.492 531 K N 1.392 121.715 120.400 -0.129 0.000 2.555 531 K HA 0.077 4.397 4.320 0.000 0.000 0.193 531 K C 0.478 177.031 176.600 -0.079 0.000 1.032 531 K CA 0.293 56.526 56.287 -0.090 0.000 1.004 531 K CB -0.579 31.869 32.500 -0.087 0.000 0.804 531 K HN 0.445 nan 8.250 nan 0.000 0.496 532 N N -0.108 118.538 118.700 -0.091 0.000 2.681 532 N HA -0.157 4.583 4.740 0.000 0.000 0.259 532 N C -0.142 175.328 175.510 -0.065 0.000 1.066 532 N CA 0.787 53.790 53.050 -0.077 0.000 0.717 532 N CB -1.313 37.136 38.487 -0.063 0.000 0.885 532 N HN 0.004 nan 8.380 nan 0.000 0.547 533 V N -1.738 118.136 119.914 -0.067 0.000 3.473 533 V HA 0.119 4.239 4.120 0.000 0.000 0.253 533 V C 0.940 177.009 176.094 -0.042 0.000 1.340 533 V CA 0.314 62.584 62.300 -0.049 0.000 1.103 533 V CB 1.059 32.852 31.823 -0.050 0.000 0.881 533 V HN 0.153 nan 8.190 nan 0.000 0.451 534 V N 3.599 123.482 119.914 -0.050 0.000 2.432 534 V HA 0.357 4.477 4.120 0.000 0.000 0.275 534 V C -1.887 174.149 176.094 -0.096 0.000 1.043 534 V CA -1.468 60.810 62.300 -0.037 0.000 0.925 534 V CB 1.052 32.866 31.823 -0.016 0.000 0.985 534 V HN 0.345 nan 8.190 nan 0.000 0.466 535 P HA 0.191 nan 4.420 nan 0.000 0.271 535 P C 0.045 177.119 177.300 -0.377 0.000 1.233 535 P CA -0.335 62.552 63.100 -0.354 0.000 0.789 535 P CB 0.506 31.802 31.700 -0.674 0.000 0.951 536 L N 0.815 121.811 121.223 -0.377 0.000 2.821 536 L HA 0.225 4.565 4.340 0.000 0.000 0.239 536 L C 0.055 176.803 176.870 -0.203 0.000 1.391 536 L CA -0.391 54.312 54.840 -0.228 0.000 1.231 536 L CB -2.389 nan 42.059 nan 0.000 1.598 536 L HN 0.242 nan 8.230 nan 0.000 0.428 537 Y N 0.024 120.318 120.300 -0.011 0.000 2.402 537 Y HA 0.263 4.813 4.550 0.000 0.000 0.333 537 Y C 1.428 177.311 175.900 -0.028 0.000 1.076 537 Y CA -0.311 57.781 58.100 -0.014 0.000 1.299 537 Y CB 0.451 38.904 38.460 -0.011 0.000 1.197 537 Y HN 0.510 nan 8.280 nan 0.000 0.517 538 D N 1.623 122.095 120.400 0.121 0.000 2.097 538 D HA -0.168 4.472 4.640 0.000 0.000 0.195 538 D C 2.080 178.388 176.300 0.013 0.000 0.989 538 D CA 1.247 55.276 54.000 0.048 0.000 0.827 538 D CB 0.126 40.949 40.800 0.038 0.000 0.966 538 D HN 0.525 nan 8.370 nan 0.000 0.456 539 L N 0.738 121.963 121.223 0.003 0.000 2.093 539 L HA -0.076 4.264 4.340 0.000 0.000 0.208 539 L C 2.154 178.935 176.870 -0.147 0.000 1.085 539 L CA 1.153 55.956 54.840 -0.061 0.000 0.755 539 L CB -0.717 41.309 42.059 -0.054 0.000 0.904 539 L HN -0.002 nan 8.230 nan 0.000 0.435 540 L N -1.146 120.004 121.223 -0.122 0.000 2.093 540 L HA -0.147 4.193 4.340 0.000 0.000 0.208 540 L C 2.235 179.003 176.870 -0.168 0.000 1.085 540 L CA 1.637 56.343 54.840 -0.224 0.000 0.755 540 L CB -0.391 41.637 42.059 -0.051 0.000 0.904 540 L HN 0.255 nan 8.230 nan 0.000 0.435 541 L N -0.740 120.456 121.223 -0.045 0.000 2.141 541 L HA -0.171 4.169 4.340 0.000 0.000 0.209 541 L C 2.505 179.365 176.870 -0.017 0.000 1.094 541 L CA 1.371 56.207 54.840 -0.006 0.000 0.763 541 L CB -0.629 41.439 42.059 0.015 0.000 0.908 541 L HN 0.428 nan 8.230 nan 0.000 0.437 542 E N 0.444 120.611 120.200 -0.055 0.000 2.031 542 E HA -0.233 4.117 4.350 0.000 0.000 0.193 542 E C 2.375 178.934 176.600 -0.069 0.000 0.994 542 E CA 1.250 57.625 56.400 -0.043 0.000 0.800 542 E CB 0.085 29.755 29.700 -0.051 0.000 0.752 542 E HN 0.305 nan 8.360 nan 0.000 0.447 543 M N 0.444 119.890 119.600 -0.256 0.000 2.159 543 M HA -0.135 4.345 4.480 0.000 0.000 0.263 543 M C 2.518 178.826 176.300 0.015 0.000 1.063 543 M CA 0.851 55.914 55.300 -0.396 0.000 1.110 543 M CB -0.952 30.786 32.600 -1.436 0.000 1.374 543 M HN 0.259 nan 8.290 nan 0.000 0.411 544 L N 1.302 122.535 121.223 0.016 0.000 2.017 544 L HA -0.179 4.161 4.340 0.000 0.000 0.208 544 L C 1.736 178.792 176.870 0.309 0.000 1.073 544 L CA 2.056 57.080 54.840 0.307 0.000 0.745 544 L CB -0.928 41.284 42.059 0.255 0.000 0.894 544 L HN 0.181 nan 8.230 nan 0.000 0.432 545 D N 0.120 120.641 120.400 0.201 0.000 2.144 545 D HA -0.161 4.479 4.640 0.000 0.000 0.199 545 D C 2.262 178.674 176.300 0.186 0.000 0.984 545 D CA 1.417 55.526 54.000 0.182 0.000 0.834 545 D CB -0.317 40.555 40.800 0.120 0.000 0.955 545 D HN 0.513 nan 8.370 nan 0.000 0.465 546 A N 1.019 123.961 122.820 0.202 0.000 1.927 546 A HA -0.271 4.049 4.320 0.000 0.000 0.220 546 A C 1.991 179.627 177.584 0.088 0.000 1.185 546 A CA 1.642 53.775 52.037 0.160 0.000 0.639 546 A CB -0.890 18.229 19.000 0.197 0.000 0.820 546 A HN 0.386 nan 8.150 nan 0.000 0.451 547 H N -0.485 118.690 119.070 0.175 0.000 2.357 547 H HA -0.019 4.537 4.556 0.000 0.000 0.301 547 H C 0.822 176.190 175.328 0.066 0.000 1.082 547 H CA 0.991 57.118 56.048 0.132 0.000 1.342 547 H CB -0.060 29.800 29.762 0.163 0.000 1.389 547 H HN 0.357 nan 8.280 nan 0.000 0.511 548 R N 0.000 120.608 120.500 0.181 0.000 2.786 548 R HA 0.000 4.340 4.340 0.000 0.000 0.208 548 R CA 0.000 56.132 56.100 0.052 0.000 0.921 548 R CB 0.000 30.331 30.300 0.052 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535