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 2iut_1_B DATA FIRST_RESID 315 DATA SEQUENCE LPPLSLLDPA EVKQKSYSPE SLEAMSRLLE IKLKEFGVEV SVDSVHPGPV DATA SEQUENCE ITRFEIQPAA GVKVSRISNL AKDLARSLAV ISVRVVEVIP GKTTVGIEIP DATA SEQUENCE NEDRQMVRFS EVLSSPEYDE HKSTVPLALG HDIGGRPIIT DLAKMPHLLV DATA SEQUENCE AGTTGSGKSV GVNAMLLSIL FKSTPSEARL IMIDPKMLEL SIYEGIPHLL DATA SEQUENCE CPVVTDMKEA ANALRWSVAE MERRYRLMAA MGVRNLAGFN RKVKDAEEAG DATA SEQUENCE TPLTDPLFRR ESPDDEPPQL STLPTIVVVV DEFADMMMIV GKKVEELIAR DATA SEQUENCE IAQKARAAGI HLILATQRPS VDVITGLIKA NIPTRIAFQV SSKIDSRTIL DATA SEQUENCE DQGGAEQLLG HGDMLYLPPG TGLPIRVHGA FVSDDEVHRV VEAWKLRGAP DATA SEQUENCE DYIEDILAG 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 315 L HA 0.000 nan 4.340 nan 0.000 0.249 315 L C 0.000 176.773 176.870 -0.161 0.000 1.165 315 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 315 L CB 0.000 41.968 42.059 -0.152 0.000 0.961 316 P HA 0.180 nan 4.420 nan 0.000 0.267 316 P C -2.530 174.844 177.300 0.124 0.000 1.209 316 P CA -0.643 62.307 63.100 -0.250 0.000 0.763 316 P CB -0.386 30.981 31.700 -0.556 0.000 0.816 317 P HA 0.053 nan 4.420 nan 0.000 0.268 317 P C 1.061 178.459 177.300 0.164 0.000 1.205 317 P CA -0.031 63.137 63.100 0.113 0.000 0.771 317 P CB 1.079 32.800 31.700 0.036 0.000 0.858 318 L N 2.334 123.525 121.223 -0.052 0.000 2.275 318 L HA -0.156 4.283 4.340 0.165 0.000 0.215 318 L C 2.455 179.244 176.870 -0.135 0.000 1.119 318 L CA 1.699 56.346 54.840 -0.322 0.000 0.790 318 L CB -0.759 41.080 42.059 -0.367 0.000 0.919 318 L HN 0.479 nan 8.230 nan 0.000 0.443 319 S N -0.493 115.183 115.700 -0.040 0.000 2.595 319 S HA -0.087 4.482 4.470 0.165 0.000 0.235 319 S C 1.667 176.281 174.600 0.024 0.000 0.974 319 S CA 0.541 58.733 58.200 -0.013 0.000 0.942 319 S CB -0.437 62.759 63.200 -0.006 0.000 0.766 319 S HN 0.446 nan 8.310 nan 0.000 0.536 320 L N 0.312 121.579 121.223 0.073 0.000 2.478 320 L HA 0.269 4.708 4.340 0.165 0.000 0.223 320 L C 0.853 177.791 176.870 0.114 0.000 1.140 320 L CA 0.221 55.125 54.840 0.106 0.000 0.842 320 L CB -0.264 41.896 42.059 0.167 0.000 0.953 320 L HN 0.327 nan 8.230 nan 0.000 0.452 321 L N -1.051 120.225 121.223 0.089 0.000 2.469 321 L HA 0.238 4.677 4.340 0.165 0.000 0.253 321 L C -0.146 176.755 176.870 0.052 0.000 1.143 321 L CA -0.842 54.048 54.840 0.084 0.000 0.804 321 L CB 0.467 42.552 42.059 0.043 0.000 1.214 321 L HN -0.069 nan 8.230 nan 0.000 0.476 322 D N 0.319 120.757 120.400 0.062 0.000 2.255 322 D HA 0.285 5.024 4.640 0.165 0.000 0.249 322 D C -2.218 174.110 176.300 0.046 0.000 1.078 322 D CA -1.080 52.955 54.000 0.059 0.000 0.896 322 D CB 1.039 41.889 40.800 0.084 0.000 1.194 322 D HN 0.181 nan 8.370 nan 0.000 0.429 323 P HA 0.132 nan 4.420 nan 0.000 0.270 323 P C -0.836 176.484 177.300 0.034 0.000 1.223 323 P CA -0.304 62.810 63.100 0.024 0.000 0.785 323 P CB 0.504 32.216 31.700 0.020 0.000 0.923 324 A N 1.882 124.717 122.820 0.025 0.000 2.440 324 A HA 0.159 4.578 4.320 0.165 0.000 0.251 324 A C 0.199 177.801 177.584 0.031 0.000 1.089 324 A CA -0.253 51.803 52.037 0.032 0.000 0.779 324 A CB -0.338 18.680 19.000 0.029 0.000 1.022 324 A HN 0.539 nan 8.150 nan 0.000 0.492 325 E N 1.205 121.425 120.200 0.033 0.000 2.349 325 E HA 0.351 4.800 4.350 0.165 0.000 0.265 325 E C -0.076 176.537 176.600 0.022 0.000 1.064 325 E CA -0.817 55.597 56.400 0.024 0.000 0.886 325 E CB 0.830 30.541 29.700 0.018 0.000 1.036 325 E HN 0.454 nan 8.360 nan 0.000 0.413 326 V N 2.106 122.028 119.914 0.014 0.000 3.209 326 V HA -0.161 4.058 4.120 0.165 0.000 0.305 326 V C 0.985 177.088 176.094 0.016 0.000 1.127 326 V CA 0.794 63.102 62.300 0.012 0.000 1.235 326 V CB 0.069 31.894 31.823 0.003 0.000 0.987 326 V HN 0.803 nan 8.190 nan 0.000 0.499 327 K N 1.887 122.298 120.400 0.018 0.000 2.758 327 K HA 0.260 4.679 4.320 0.165 0.000 0.208 327 K C 0.411 177.012 176.600 0.002 0.000 1.091 327 K CA -0.339 55.964 56.287 0.027 0.000 1.059 327 K CB 0.245 32.776 32.500 0.052 0.000 0.801 327 K HN 0.612 nan 8.250 nan 0.000 0.470 328 Q N 3.094 122.882 119.800 -0.020 0.000 2.604 328 Q HA -0.130 4.310 4.340 0.165 0.000 0.307 328 Q C 0.418 176.352 176.000 -0.108 0.000 1.208 328 Q CA 0.184 55.953 55.803 -0.056 0.000 1.059 328 Q CB 0.562 29.269 28.738 -0.050 0.000 1.127 328 Q HN 0.437 nan 8.270 nan 0.000 0.425 329 K N 1.402 121.699 120.400 -0.171 0.000 2.564 329 K HA 0.070 4.489 4.320 0.165 0.000 0.204 329 K C 0.077 176.218 176.600 -0.765 0.000 1.073 329 K CA 0.930 56.958 56.287 -0.433 0.000 1.137 329 K CB -1.022 31.333 32.500 -0.241 0.000 1.490 329 K HN 0.847 nan 8.250 nan 0.000 0.466 330 S N -0.136 115.126 115.700 -0.730 0.000 3.385 330 S HA -0.173 4.397 4.470 0.165 0.000 0.613 330 S C -1.109 173.106 174.600 -0.641 0.000 0.653 330 S CA 0.428 58.329 58.200 -0.498 0.000 1.401 330 S CB -2.701 60.344 63.200 -0.259 0.000 1.031 330 S HN 0.462 nan 8.310 nan 0.000 0.883 331 Y N 2.273 122.579 120.300 0.010 0.000 2.470 331 Y HA 0.498 5.154 4.550 0.177 0.000 0.352 331 Y C 1.006 176.915 175.900 0.015 0.000 0.967 331 Y CA -0.503 57.607 58.100 0.016 0.000 1.121 331 Y CB 0.250 38.719 38.460 0.014 0.000 1.149 331 Y HN 1.042 nan 8.280 nan 0.000 0.641 332 S N -0.064 115.690 115.700 0.091 0.000 3.116 332 S HA -0.146 4.423 4.470 0.165 0.000 0.373 332 S C -1.819 172.830 174.600 0.082 0.000 1.193 332 S CA -0.663 57.577 58.200 0.066 0.000 0.972 332 S CB 0.682 63.907 63.200 0.042 0.000 0.671 332 S HN 0.348 nan 8.310 nan 0.000 0.488 333 P HA -0.082 nan 4.420 nan 0.000 0.223 333 P C 1.193 178.527 177.300 0.057 0.000 1.144 333 P CA 1.231 64.362 63.100 0.051 0.000 0.783 333 P CB 0.074 31.793 31.700 0.031 0.000 0.771 334 E N -0.216 120.016 120.200 0.053 0.000 2.005 334 E HA -0.170 4.279 4.350 0.165 0.000 0.198 334 E C 2.170 178.809 176.600 0.064 0.000 1.010 334 E CA 1.967 58.397 56.400 0.049 0.000 0.825 334 E CB -0.633 29.090 29.700 0.039 0.000 0.769 334 E HN 0.318 nan 8.360 nan 0.000 0.456 335 S N 1.073 116.818 115.700 0.075 0.000 2.419 335 S HA -0.105 4.465 4.470 0.165 0.000 0.233 335 S C 2.072 176.748 174.600 0.128 0.000 1.016 335 S CA 0.723 58.976 58.200 0.089 0.000 0.974 335 S CB -0.419 62.837 63.200 0.094 0.000 0.786 335 S HN 0.148 nan 8.310 nan 0.000 0.492 336 L N 0.993 122.306 121.223 0.150 0.000 2.141 336 L HA 0.009 4.448 4.340 0.165 0.000 0.209 336 L C 3.164 180.178 176.870 0.240 0.000 1.094 336 L CA 1.433 56.412 54.840 0.232 0.000 0.763 336 L CB -0.495 41.643 42.059 0.131 0.000 0.908 336 L HN 0.376 nan 8.230 nan 0.000 0.437 337 E N 0.780 121.061 120.200 0.135 0.000 2.107 337 E HA -0.157 4.292 4.350 0.165 0.000 0.191 337 E C 2.116 178.763 176.600 0.078 0.000 0.982 337 E CA 1.199 57.661 56.400 0.104 0.000 0.809 337 E CB 0.221 29.959 29.700 0.063 0.000 0.756 337 E HN 0.385 nan 8.360 nan 0.000 0.459 338 A N 1.092 123.950 122.820 0.064 0.000 1.877 338 A HA -0.180 4.239 4.320 0.165 0.000 0.216 338 A C 2.204 179.786 177.584 -0.003 0.000 1.186 338 A CA 1.988 54.043 52.037 0.030 0.000 0.620 338 A CB -0.568 18.450 19.000 0.030 0.000 0.822 338 A HN 0.331 nan 8.150 nan 0.000 0.443 339 M N 0.447 120.043 119.600 -0.007 0.000 2.159 339 M HA -0.081 4.499 4.480 0.165 0.000 0.263 339 M C 2.075 178.206 176.300 -0.282 0.000 1.063 339 M CA 2.169 57.379 55.300 -0.150 0.000 1.110 339 M CB -0.695 31.804 32.600 -0.168 0.000 1.374 339 M HN 0.305 nan 8.290 nan 0.000 0.411 340 S N 0.028 115.654 115.700 -0.122 0.000 2.368 340 S HA -0.160 4.409 4.470 0.165 0.000 0.225 340 S C 1.960 176.530 174.600 -0.049 0.000 1.030 340 S CA 1.542 59.709 58.200 -0.056 0.000 0.999 340 S CB -0.508 62.798 63.200 0.177 0.000 0.844 340 S HN 0.591 nan 8.310 nan 0.000 0.459 341 R N 1.028 121.515 120.500 -0.022 0.000 2.070 341 R HA -0.000 4.439 4.340 0.165 0.000 0.233 341 R C 2.264 178.543 176.300 -0.034 0.000 1.137 341 R CA 1.197 57.289 56.100 -0.014 0.000 0.945 341 R CB -0.435 29.864 30.300 -0.001 0.000 0.845 341 R HN 0.336 nan 8.270 nan 0.000 0.430 342 L N 0.758 121.948 121.223 -0.055 0.000 2.017 342 L HA -0.212 4.227 4.340 0.165 0.000 0.208 342 L C 2.607 179.443 176.870 -0.057 0.000 1.073 342 L CA 1.149 55.957 54.840 -0.053 0.000 0.745 342 L CB -0.415 41.607 42.059 -0.061 0.000 0.894 342 L HN 0.374 nan 8.230 nan 0.000 0.432 343 L N -0.185 120.973 121.223 -0.108 0.000 1.978 343 L HA -0.336 4.103 4.340 0.165 0.000 0.218 343 L C 2.581 179.436 176.870 -0.024 0.000 1.075 343 L CA 1.866 56.649 54.840 -0.095 0.000 0.767 343 L CB -0.334 41.615 42.059 -0.183 0.000 0.890 343 L HN 0.353 nan 8.230 nan 0.000 0.434 344 E N -0.400 119.787 120.200 -0.021 0.000 2.058 344 E HA -0.259 4.190 4.350 0.165 0.000 0.194 344 E C 2.129 178.735 176.600 0.010 0.000 0.997 344 E CA 1.341 57.744 56.400 0.006 0.000 0.801 344 E CB -0.015 29.689 29.700 0.007 0.000 0.746 344 E HN 0.381 nan 8.360 nan 0.000 0.450 345 I N 1.451 122.018 120.570 -0.005 0.000 2.099 345 I HA -0.272 3.997 4.170 0.165 0.000 0.239 345 I C 2.135 178.245 176.117 -0.012 0.000 1.066 345 I CA 1.477 62.769 61.300 -0.013 0.000 1.324 345 I CB -1.066 36.921 38.000 -0.022 0.000 1.037 345 I HN 0.053 nan 8.210 nan 0.000 0.401 346 K N 0.713 121.118 120.400 0.007 0.000 2.063 346 K HA -0.092 4.327 4.320 0.165 0.000 0.208 346 K C 2.263 178.960 176.600 0.163 0.000 1.048 346 K CA 1.075 57.386 56.287 0.041 0.000 0.928 346 K CB -0.752 31.812 32.500 0.107 0.000 0.713 346 K HN 0.342 nan 8.250 nan 0.000 0.442 347 L N 1.088 122.430 121.223 0.199 0.000 2.083 347 L HA -0.156 4.283 4.340 0.165 0.000 0.209 347 L C 2.700 179.692 176.870 0.204 0.000 1.083 347 L CA 1.207 56.219 54.840 0.287 0.000 0.752 347 L CB -0.324 41.815 42.059 0.134 0.000 0.899 347 L HN 0.221 nan 8.230 nan 0.000 0.433 348 K N 0.548 120.995 120.400 0.079 0.000 2.063 348 K HA -0.234 4.185 4.320 0.165 0.000 0.208 348 K C 1.800 178.386 176.600 -0.023 0.000 1.048 348 K CA 1.668 57.972 56.287 0.030 0.000 0.928 348 K CB -0.026 32.475 32.500 0.003 0.000 0.713 348 K HN 0.369 nan 8.250 nan 0.000 0.442 349 E N -0.439 119.687 120.200 -0.124 0.000 2.209 349 E HA -0.139 4.310 4.350 0.165 0.000 0.196 349 E C 0.418 176.817 176.600 -0.336 0.000 0.993 349 E CA 0.757 56.992 56.400 -0.275 0.000 0.819 349 E CB -0.067 29.373 29.700 -0.434 0.000 0.745 349 E HN 0.189 nan 8.360 nan 0.000 0.477 350 F N -0.347 119.599 119.950 -0.006 0.000 2.294 350 F HA 0.331 4.955 4.527 0.161 0.000 0.319 350 F C 1.645 177.443 175.800 -0.003 0.000 1.107 350 F CA -0.577 57.420 58.000 -0.005 0.000 1.094 350 F CB 0.373 39.370 39.000 -0.005 0.000 1.508 350 F HN -0.223 nan 8.300 nan 0.000 0.506 351 G N 0.452 109.382 108.800 0.217 0.000 3.458 351 G HA2 0.452 4.511 3.960 0.165 0.000 0.256 351 G HA3 0.452 4.511 3.960 0.165 0.000 0.256 351 G C -1.292 173.663 174.900 0.091 0.000 0.938 351 G CA -0.067 45.099 45.100 0.110 0.000 1.890 351 G HN 0.520 nan 8.290 nan 0.000 0.639 352 V N -3.068 116.905 119.914 0.098 0.000 2.789 352 V HA 0.524 4.744 4.120 0.165 0.000 0.300 352 V C -1.126 175.003 176.094 0.060 0.000 1.184 352 V CA -1.391 60.952 62.300 0.071 0.000 0.930 352 V CB 2.000 33.865 31.823 0.070 0.000 1.041 352 V HN 0.095 nan 8.190 nan 0.000 0.430 353 E N 2.288 122.513 120.200 0.041 0.000 2.249 353 E HA 0.829 5.278 4.350 0.165 0.000 0.280 353 E C -0.940 175.680 176.600 0.033 0.000 1.016 353 E CA -0.188 56.232 56.400 0.033 0.000 0.830 353 E CB 2.155 31.869 29.700 0.024 0.000 1.081 353 E HN 0.754 nan 8.360 nan 0.000 0.395 354 V N 1.335 121.268 119.914 0.032 0.000 3.204 354 V HA 0.406 4.625 4.120 0.165 0.000 0.298 354 V C -1.295 174.818 176.094 0.031 0.000 1.328 354 V CA -0.714 61.605 62.300 0.033 0.000 1.035 354 V CB 2.610 34.456 31.823 0.037 0.000 1.095 354 V HN 0.805 nan 8.190 nan 0.000 0.442 355 S N 0.996 116.718 115.700 0.035 0.000 2.575 355 S HA 0.701 5.270 4.470 0.165 0.000 0.278 355 S C -1.079 173.551 174.600 0.051 0.000 1.139 355 S CA -0.727 57.496 58.200 0.037 0.000 0.954 355 S CB 1.559 64.777 63.200 0.031 0.000 1.054 355 S HN 0.590 nan 8.310 nan 0.000 0.483 356 V N 3.180 123.131 119.914 0.062 0.000 2.521 356 V HA 0.107 4.326 4.120 0.165 0.000 0.286 356 V C 1.153 177.291 176.094 0.073 0.000 1.034 356 V CA 0.308 62.664 62.300 0.093 0.000 1.045 356 V CB 0.943 32.848 31.823 0.137 0.000 0.974 356 V HN 1.123 nan 8.190 nan 0.000 0.480 357 D N 2.561 123.005 120.400 0.072 0.000 2.277 357 D HA 0.031 4.770 4.640 0.165 0.000 0.209 357 D C 0.628 176.946 176.300 0.029 0.000 0.970 357 D CA 1.138 55.168 54.000 0.051 0.000 0.874 357 D CB 0.918 41.752 40.800 0.057 0.000 0.982 357 D HN 0.722 nan 8.370 nan 0.000 0.504 358 S N -1.173 114.536 115.700 0.015 0.000 2.615 358 S HA 0.515 5.084 4.470 0.165 0.000 0.268 358 S C -1.273 173.184 174.600 -0.240 0.000 1.146 358 S CA -0.923 57.212 58.200 -0.108 0.000 0.818 358 S CB 2.017 65.155 63.200 -0.103 0.000 1.111 358 S HN -0.120 nan 8.310 nan 0.000 0.465 359 V N 1.939 121.546 119.914 -0.511 0.000 2.638 359 V HA 0.593 4.812 4.120 0.165 0.000 0.306 359 V C -1.293 174.308 176.094 -0.822 0.000 1.052 359 V CA -0.560 61.358 62.300 -0.637 0.000 0.885 359 V CB 1.788 33.294 31.823 -0.530 0.000 0.999 359 V HN 1.021 nan 8.190 nan 0.000 0.424 360 H N 4.315 123.203 119.070 -0.303 0.000 2.866 360 H HA 0.340 4.991 4.556 0.159 0.000 0.287 360 H C -2.726 172.460 175.328 -0.237 0.000 1.106 360 H CA -1.575 54.352 56.048 -0.201 0.000 1.396 360 H CB 2.173 31.858 29.762 -0.129 0.000 1.469 360 H HN 0.443 nan 8.280 nan 0.000 0.500 361 P HA 0.220 nan 4.420 nan 0.000 0.275 361 P C 0.324 177.497 177.300 -0.212 0.000 1.227 361 P CA -0.041 62.889 63.100 -0.283 0.000 0.781 361 P CB 2.006 33.506 31.700 -0.335 0.000 0.906 362 G N 2.327 110.980 108.800 -0.244 0.000 3.015 362 G HA2 0.509 4.569 3.960 0.165 0.000 0.281 362 G HA3 0.509 4.569 3.960 0.165 0.000 0.281 362 G C -2.293 172.526 174.900 -0.136 0.000 1.386 362 G CA -1.371 43.663 45.100 -0.111 0.000 0.959 362 G HN 0.103 nan 8.290 nan 0.000 0.522 363 P HA 0.020 nan 4.420 nan 0.000 0.218 363 P C 1.382 178.637 177.300 -0.075 0.000 1.149 363 P CA 0.736 63.848 63.100 0.021 0.000 0.817 363 P CB 0.312 32.069 31.700 0.094 0.000 0.785 364 V N -1.972 117.806 119.914 -0.228 0.000 2.996 364 V HA 0.180 4.399 4.120 0.165 0.000 0.235 364 V C 1.116 177.117 176.094 -0.155 0.000 1.205 364 V CA 0.391 62.504 62.300 -0.313 0.000 1.225 364 V CB -0.236 31.062 31.823 -0.874 0.000 0.995 364 V HN -0.061 nan 8.190 nan 0.000 0.484 365 I N -2.430 118.086 120.570 -0.090 0.000 3.206 365 I HA 0.798 5.067 4.170 0.165 0.000 0.313 365 I C -0.589 175.502 176.117 -0.043 0.000 1.103 365 I CA -0.356 60.943 61.300 -0.002 0.000 0.985 365 I CB 2.173 40.233 38.000 0.100 0.000 1.240 365 I HN -0.158 nan 8.210 nan 0.000 0.464 366 T N 1.820 116.363 114.554 -0.018 0.000 2.848 366 T HA 0.481 4.930 4.350 0.165 0.000 0.285 366 T C -0.749 173.930 174.700 -0.035 0.000 0.995 366 T CA -0.543 61.491 62.100 -0.110 0.000 0.970 366 T CB 1.216 69.989 68.868 -0.158 0.000 0.976 366 T HN 0.704 nan 8.240 nan 0.000 0.441 367 R N 2.757 123.202 120.500 -0.092 0.000 2.294 367 R HA 0.502 4.941 4.340 0.165 0.000 0.319 367 R C -1.463 174.775 176.300 -0.102 0.000 0.984 367 R CA -0.558 55.554 56.100 0.021 0.000 0.861 367 R CB 0.399 30.738 30.300 0.064 0.000 1.104 367 R HN 0.452 nan 8.270 nan 0.000 0.451 368 F N 3.255 123.245 119.950 0.066 0.000 2.332 368 F HA 0.289 4.823 4.527 0.012 0.000 0.368 368 F C 0.243 176.081 175.800 0.064 0.000 1.110 368 F CA -0.578 57.451 58.000 0.049 0.000 1.087 368 F CB 1.530 40.545 39.000 0.025 0.000 1.235 368 F HN 0.387 nan 8.300 nan 0.000 0.470 369 E N 4.998 125.314 120.200 0.193 0.000 2.289 369 E HA 0.441 4.890 4.350 0.165 0.000 0.278 369 E C -0.323 176.357 176.600 0.133 0.000 1.032 369 E CA -0.370 56.120 56.400 0.151 0.000 0.854 369 E CB 1.436 31.221 29.700 0.143 0.000 1.046 369 E HN 0.591 nan 8.360 nan 0.000 0.409 370 I N -0.577 120.056 120.570 0.104 0.000 2.785 370 I HA 0.424 4.693 4.170 0.165 0.000 0.302 370 I C -0.794 175.358 176.117 0.058 0.000 1.069 370 I CA -1.263 60.086 61.300 0.082 0.000 1.045 370 I CB 1.932 39.976 38.000 0.074 0.000 1.236 370 I HN 0.210 nan 8.210 nan 0.000 0.429 371 Q N 5.497 125.326 119.800 0.048 0.000 2.462 371 Q HA 0.557 4.996 4.340 0.165 0.000 0.247 371 Q C -2.624 173.395 176.000 0.032 0.000 1.044 371 Q CA -1.954 53.871 55.803 0.037 0.000 0.803 371 Q CB 1.153 29.912 28.738 0.034 0.000 1.190 371 Q HN 0.445 nan 8.270 nan 0.000 0.507 372 P HA 0.114 nan 4.420 nan 0.000 0.269 372 P C -1.061 176.252 177.300 0.022 0.000 1.209 372 P CA -0.023 63.092 63.100 0.025 0.000 0.776 372 P CB 0.761 32.475 31.700 0.022 0.000 0.876 373 A N 2.584 125.416 122.820 0.021 0.000 2.386 373 A HA 0.509 4.928 4.320 0.165 0.000 0.248 373 A C 0.486 178.079 177.584 0.016 0.000 1.082 373 A CA -0.069 51.979 52.037 0.018 0.000 0.789 373 A CB -0.380 18.631 19.000 0.018 0.000 1.025 373 A HN 0.625 nan 8.150 nan 0.000 0.490 374 A N 0.289 123.118 122.820 0.014 0.000 2.555 374 A HA 0.469 4.889 4.320 0.165 0.000 0.233 374 A C 1.703 179.294 177.584 0.012 0.000 1.060 374 A CA 1.071 53.115 52.037 0.012 0.000 0.759 374 A CB -0.681 18.325 19.000 0.010 0.000 0.995 374 A HN 2.790 nan 8.150 nan 0.000 0.506 375 G N 0.146 108.952 108.800 0.010 0.000 3.079 375 G HA2 -0.166 3.893 3.960 0.165 0.000 0.214 375 G HA3 -0.166 3.893 3.960 0.165 0.000 0.214 375 G C 0.877 175.784 174.900 0.011 0.000 1.335 375 G CA 0.508 45.614 45.100 0.010 0.000 0.822 375 G HN 2.272 nan 8.290 nan 0.000 0.545 376 V N 3.537 123.459 119.914 0.013 0.000 2.681 376 V HA 0.379 4.598 4.120 0.165 0.000 0.306 376 V C 0.244 176.345 176.094 0.011 0.000 1.077 376 V CA 0.263 62.572 62.300 0.014 0.000 1.224 376 V CB 0.573 32.408 31.823 0.019 0.000 0.879 376 V HN 0.390 nan 8.190 nan 0.000 0.494 377 K N 6.124 126.529 120.400 0.008 0.000 2.312 377 K HA 0.219 4.638 4.320 0.165 0.000 0.287 377 K C 0.950 177.551 176.600 0.002 0.000 1.062 377 K CA -0.128 56.162 56.287 0.005 0.000 0.934 377 K CB 1.249 33.751 32.500 0.003 0.000 1.027 377 K HN 0.612 nan 8.250 nan 0.000 0.478 378 V N 1.826 121.741 119.914 0.002 0.000 2.688 378 V HA -0.271 3.948 4.120 0.165 0.000 0.256 378 V C 2.256 178.346 176.094 -0.007 0.000 1.084 378 V CA 2.308 64.608 62.300 -0.001 0.000 1.103 378 V CB -0.813 31.011 31.823 0.001 0.000 0.688 378 V HN 0.837 nan 8.190 nan 0.000 0.480 379 S N 0.307 116.002 115.700 -0.007 0.000 2.423 379 S HA -0.222 4.347 4.470 0.165 0.000 0.231 379 S C 2.065 176.654 174.600 -0.018 0.000 1.014 379 S CA 1.290 59.483 58.200 -0.012 0.000 0.965 379 S CB -0.442 62.753 63.200 -0.009 0.000 0.785 379 S HN 0.612 nan 8.310 nan 0.000 0.495 380 R N 0.886 121.377 120.500 -0.016 0.000 2.075 380 R HA 0.092 4.531 4.340 0.165 0.000 0.232 380 R C 2.167 178.441 176.300 -0.044 0.000 1.126 380 R CA 1.626 57.713 56.100 -0.022 0.000 0.963 380 R CB -0.402 29.894 30.300 -0.006 0.000 0.858 380 R HN 0.532 nan 8.270 nan 0.000 0.435 381 I N 0.175 120.723 120.570 -0.037 0.000 2.252 381 I HA -0.224 4.046 4.170 0.165 0.000 0.245 381 I C 2.173 178.248 176.117 -0.070 0.000 1.102 381 I CA 1.049 62.315 61.300 -0.056 0.000 1.385 381 I CB -0.258 37.726 38.000 -0.028 0.000 1.064 381 I HN 0.135 nan 8.210 nan 0.000 0.414 382 S N 1.191 116.864 115.700 -0.045 0.000 2.370 382 S HA -0.200 4.370 4.470 0.165 0.000 0.226 382 S C 1.663 176.229 174.600 -0.056 0.000 1.033 382 S CA 1.803 59.979 58.200 -0.042 0.000 1.011 382 S CB -0.478 62.706 63.200 -0.026 0.000 0.852 382 S HN 0.456 nan 8.310 nan 0.000 0.457 383 N N 0.779 119.442 118.700 -0.060 0.000 2.459 383 N HA 0.072 4.912 4.740 0.165 0.000 0.181 383 N C 0.895 176.340 175.510 -0.109 0.000 1.046 383 N CA 0.380 53.390 53.050 -0.066 0.000 0.904 383 N CB -0.182 38.275 38.487 -0.049 0.000 0.964 383 N HN 0.174 nan 8.380 nan 0.000 0.444 384 L N -0.043 121.081 121.223 -0.164 0.000 2.558 384 L HA 0.293 4.732 4.340 0.165 0.000 0.225 384 L C 1.956 178.665 176.870 -0.268 0.000 1.128 384 L CA 0.072 54.732 54.840 -0.300 0.000 0.868 384 L CB -0.973 40.804 42.059 -0.470 0.000 1.006 384 L HN 0.042 nan 8.230 nan 0.000 0.454 385 A N -0.172 122.555 122.820 -0.155 0.000 1.896 385 A HA -0.328 4.091 4.320 0.165 0.000 0.220 385 A C 2.399 179.928 177.584 -0.093 0.000 1.206 385 A CA 2.148 54.122 52.037 -0.105 0.000 0.647 385 A CB -0.428 18.538 19.000 -0.057 0.000 0.828 385 A HN 0.249 nan 8.150 nan 0.000 0.455 386 K N -0.166 120.187 120.400 -0.079 0.000 1.978 386 K HA -0.151 4.268 4.320 0.165 0.000 0.214 386 K C 1.686 178.255 176.600 -0.051 0.000 1.049 386 K CA 1.924 58.182 56.287 -0.049 0.000 0.939 386 K CB -0.565 31.915 32.500 -0.035 0.000 0.721 386 K HN 0.499 nan 8.250 nan 0.000 0.441 387 D N -0.083 120.262 120.400 -0.092 0.000 2.123 387 D HA -0.168 4.571 4.640 0.165 0.000 0.196 387 D C 1.794 178.084 176.300 -0.016 0.000 0.992 387 D CA 0.857 54.828 54.000 -0.048 0.000 0.833 387 D CB -0.260 40.466 40.800 -0.124 0.000 0.954 387 D HN 0.066 nan 8.370 nan 0.000 0.455 388 L N 0.723 121.830 121.223 -0.193 0.000 2.046 388 L HA -0.050 4.389 4.340 0.165 0.000 0.208 388 L C 2.095 178.979 176.870 0.023 0.000 1.077 388 L CA 1.783 56.583 54.840 -0.067 0.000 0.747 388 L CB -0.828 41.138 42.059 -0.155 0.000 0.896 388 L HN -0.012 nan 8.230 nan 0.000 0.432 389 A N -0.222 122.594 122.820 -0.008 0.000 1.883 389 A HA -0.271 4.148 4.320 0.165 0.000 0.217 389 A C 2.553 180.156 177.584 0.030 0.000 1.186 389 A CA 1.939 53.982 52.037 0.010 0.000 0.624 389 A CB -0.727 18.276 19.000 0.004 0.000 0.822 389 A HN 0.532 nan 8.150 nan 0.000 0.444 390 R N 0.400 120.925 120.500 0.040 0.000 2.080 390 R HA -0.167 4.272 4.340 0.165 0.000 0.236 390 R C 2.400 178.741 176.300 0.069 0.000 1.137 390 R CA 2.321 58.453 56.100 0.053 0.000 0.943 390 R CB -0.459 29.878 30.300 0.062 0.000 0.846 390 R HN 0.628 nan 8.270 nan 0.000 0.431 391 S N 0.020 115.792 115.700 0.119 0.000 2.500 391 S HA -0.086 4.483 4.470 0.165 0.000 0.239 391 S C 1.776 176.415 174.600 0.065 0.000 0.989 391 S CA 0.912 59.180 58.200 0.113 0.000 0.951 391 S CB -0.136 63.192 63.200 0.213 0.000 0.759 391 S HN 0.408 nan 8.310 nan 0.000 0.523 392 L N 0.141 121.395 121.223 0.052 0.000 2.616 392 L HA 0.450 4.889 4.340 0.165 0.000 0.229 392 L C 1.500 178.379 176.870 0.015 0.000 1.110 392 L CA 0.287 55.138 54.840 0.020 0.000 0.884 392 L CB -0.251 41.809 42.059 0.001 0.000 1.115 392 L HN 0.404 nan 8.230 nan 0.000 0.481 393 A N 0.325 123.159 122.820 0.023 0.000 2.860 393 A HA -0.161 4.258 4.320 0.165 0.000 0.267 393 A C 0.424 178.020 177.584 0.021 0.000 1.421 393 A CA 0.848 52.898 52.037 0.021 0.000 0.831 393 A CB -2.544 16.465 19.000 0.016 0.000 1.041 393 A HN 0.297 nan 8.150 nan 0.000 0.623 394 V N -3.187 116.739 119.914 0.021 0.000 2.850 394 V HA 0.752 4.971 4.120 0.165 0.000 0.315 394 V C 1.454 177.563 176.094 0.026 0.000 1.064 394 V CA -0.249 62.066 62.300 0.024 0.000 0.979 394 V CB 1.618 33.456 31.823 0.024 0.000 1.039 394 V HN 0.641 nan 8.190 nan 0.000 0.452 395 I N 0.966 121.554 120.570 0.030 0.000 2.252 395 I HA -0.007 4.262 4.170 0.165 0.000 0.245 395 I C 0.851 176.984 176.117 0.027 0.000 1.102 395 I CA 1.466 62.783 61.300 0.030 0.000 1.385 395 I CB 0.378 38.400 38.000 0.035 0.000 1.064 395 I HN 0.860 nan 8.210 nan 0.000 0.414 396 S N -1.129 114.590 115.700 0.031 0.000 2.570 396 S HA 0.585 5.154 4.470 0.165 0.000 0.270 396 S C -1.101 173.518 174.600 0.032 0.000 1.149 396 S CA -0.572 57.646 58.200 0.029 0.000 0.837 396 S CB 2.665 65.886 63.200 0.036 0.000 1.124 396 S HN -0.098 nan 8.310 nan 0.000 0.465 397 V N 1.977 121.904 119.914 0.023 0.000 2.686 397 V HA 0.572 4.791 4.120 0.165 0.000 0.306 397 V C -0.478 175.630 176.094 0.023 0.000 1.065 397 V CA -0.687 61.628 62.300 0.025 0.000 0.894 397 V CB 1.987 33.812 31.823 0.003 0.000 1.004 397 V HN 0.791 nan 8.190 nan 0.000 0.424 398 R N 3.270 123.793 120.500 0.039 0.000 2.445 398 R HA 0.736 5.175 4.340 0.165 0.000 0.308 398 R C -1.635 174.683 176.300 0.029 0.000 0.961 398 R CA -0.402 55.718 56.100 0.033 0.000 0.862 398 R CB 1.891 32.218 30.300 0.045 0.000 1.144 398 R HN 0.520 nan 8.270 nan 0.000 0.447 399 V N 5.596 125.517 119.914 0.013 0.000 2.333 399 V HA 0.208 4.427 4.120 0.165 0.000 0.274 399 V C -0.088 176.012 176.094 0.011 0.000 1.028 399 V CA -0.693 61.614 62.300 0.010 0.000 0.851 399 V CB 1.534 33.352 31.823 -0.009 0.000 1.000 399 V HN 0.500 nan 8.190 nan 0.000 0.456 400 V N 5.387 125.313 119.914 0.019 0.000 2.353 400 V HA 0.198 4.417 4.120 0.165 0.000 0.264 400 V C 1.275 177.374 176.094 0.009 0.000 1.049 400 V CA -0.099 62.208 62.300 0.011 0.000 0.896 400 V CB 0.666 32.498 31.823 0.015 0.000 1.025 400 V HN 0.942 nan 8.190 nan 0.000 0.475 401 E N 2.915 123.115 120.200 0.001 0.000 2.110 401 E HA -0.107 4.342 4.350 0.165 0.000 0.193 401 E C 0.666 177.267 176.600 0.001 0.000 0.988 401 E CA 1.272 57.672 56.400 0.000 0.000 0.804 401 E CB 0.439 30.136 29.700 -0.004 0.000 0.745 401 E HN 0.617 nan 8.360 nan 0.000 0.458 402 V N -0.470 119.442 119.914 -0.003 0.000 2.760 402 V HA 0.432 4.652 4.120 0.165 0.000 0.309 402 V C -1.118 174.971 176.094 -0.008 0.000 1.077 402 V CA -0.820 61.478 62.300 -0.004 0.000 0.910 402 V CB 1.862 33.681 31.823 -0.007 0.000 1.008 402 V HN -0.031 nan 8.190 nan 0.000 0.424 403 I N 6.188 126.753 120.570 -0.007 0.000 2.371 403 I HA 0.415 4.684 4.170 0.165 0.000 0.282 403 I C -2.292 173.813 176.117 -0.020 0.000 1.031 403 I CA -1.993 59.297 61.300 -0.016 0.000 1.180 403 I CB 1.821 39.813 38.000 -0.012 0.000 1.336 403 I HN 0.499 nan 8.210 nan 0.000 0.467 404 P HA -0.153 nan 4.420 nan 0.000 0.261 404 P C 0.945 178.232 177.300 -0.021 0.000 1.140 404 P CA 1.184 64.270 63.100 -0.024 0.000 0.757 404 P CB 0.284 31.967 31.700 -0.029 0.000 0.735 405 G N 1.746 110.537 108.800 -0.015 0.000 2.155 405 G HA2 -0.281 3.778 3.960 0.165 0.000 0.257 405 G HA3 -0.281 3.778 3.960 0.165 0.000 0.257 405 G C 0.013 174.909 174.900 -0.007 0.000 0.983 405 G CA 0.300 45.394 45.100 -0.011 0.000 0.676 405 G HN 0.586 nan 8.290 nan 0.000 0.528 406 K N -1.441 118.956 120.400 -0.005 0.000 2.509 406 K HA 0.607 5.026 4.320 0.165 0.000 0.266 406 K C 1.069 177.672 176.600 0.006 0.000 0.987 406 K CA -0.207 56.081 56.287 0.002 0.000 0.868 406 K CB 1.444 33.947 32.500 0.004 0.000 1.421 406 K HN 0.170 nan 8.250 nan 0.000 0.444 407 T N -3.107 111.454 114.554 0.011 0.000 3.086 407 T HA -0.003 4.446 4.350 0.165 0.000 0.250 407 T C 0.832 175.543 174.700 0.017 0.000 1.074 407 T CA -0.041 62.066 62.100 0.012 0.000 0.988 407 T CB -0.337 68.539 68.868 0.013 0.000 0.988 407 T HN 0.664 nan 8.240 nan 0.000 0.530 408 T N 0.262 114.829 114.554 0.023 0.000 2.816 408 T HA 0.617 5.067 4.350 0.165 0.000 0.282 408 T C -0.085 174.633 174.700 0.029 0.000 0.993 408 T CA -0.686 61.433 62.100 0.032 0.000 0.994 408 T CB 1.305 70.200 68.868 0.046 0.000 1.025 408 T HN 0.045 nan 8.240 nan 0.000 0.529 409 V N 0.687 120.623 119.914 0.038 0.000 2.628 409 V HA 0.705 4.924 4.120 0.165 0.000 0.306 409 V C 0.827 176.953 176.094 0.054 0.000 1.045 409 V CA -0.728 61.593 62.300 0.035 0.000 0.905 409 V CB 1.751 33.592 31.823 0.030 0.000 0.997 409 V HN 1.251 nan 8.190 nan 0.000 0.436 410 G N 4.247 113.076 108.800 0.049 0.000 2.367 410 G HA2 0.648 4.708 3.960 0.165 0.000 0.314 410 G HA3 0.648 4.708 3.960 0.165 0.000 0.314 410 G C -0.865 174.084 174.900 0.081 0.000 1.130 410 G CA -0.374 44.770 45.100 0.072 0.000 0.864 410 G HN 0.437 nan 8.290 nan 0.000 0.486 411 I N 1.874 122.521 120.570 0.129 0.000 2.448 411 I HA 0.272 4.541 4.170 0.165 0.000 0.281 411 I C -0.285 175.947 176.117 0.192 0.000 1.027 411 I CA -0.572 60.803 61.300 0.126 0.000 1.111 411 I CB 1.444 39.511 38.000 0.112 0.000 1.236 411 I HN 0.516 nan 8.210 nan 0.000 0.452 412 E N 6.791 127.074 120.200 0.138 0.000 2.156 412 E HA 0.607 5.056 4.350 0.165 0.000 0.279 412 E C -0.736 175.950 176.600 0.143 0.000 0.965 412 E CA -0.511 55.980 56.400 0.152 0.000 0.789 412 E CB 2.634 32.399 29.700 0.107 0.000 1.098 412 E HN 0.431 nan 8.360 nan 0.000 0.397 413 I N 4.425 125.105 120.570 0.183 0.000 2.436 413 I HA 0.284 4.553 4.170 0.165 0.000 0.289 413 I C -2.398 173.788 176.117 0.116 0.000 1.010 413 I CA -2.687 58.700 61.300 0.145 0.000 1.098 413 I CB 2.020 40.125 38.000 0.175 0.000 1.266 413 I HN 0.197 nan 8.210 nan 0.000 0.434 414 P HA 0.057 nan 4.420 nan 0.000 0.266 414 P C -1.044 176.293 177.300 0.062 0.000 1.195 414 P CA 0.024 63.161 63.100 0.061 0.000 0.768 414 P CB 0.264 31.999 31.700 0.059 0.000 0.838 415 N N 1.611 120.336 118.700 0.043 0.000 2.529 415 N HA 0.028 4.867 4.740 0.165 0.000 0.278 415 N C 1.078 176.641 175.510 0.087 0.000 1.146 415 N CA -0.445 52.650 53.050 0.074 0.000 0.980 415 N CB 0.708 39.239 38.487 0.074 0.000 1.124 415 N HN 0.451 nan 8.380 nan 0.000 0.458 416 E N 0.670 120.933 120.200 0.105 0.000 2.048 416 E HA -0.236 4.214 4.350 0.165 0.000 0.202 416 E C -0.083 176.555 176.600 0.064 0.000 1.021 416 E CA 1.180 57.626 56.400 0.077 0.000 0.825 416 E CB 0.043 29.787 29.700 0.074 0.000 0.756 416 E HN 0.511 nan 8.360 nan 0.000 0.454 417 D N 0.320 120.769 120.400 0.082 0.000 2.485 417 D HA 0.121 4.860 4.640 0.165 0.000 0.229 417 D C -0.966 175.378 176.300 0.074 0.000 1.101 417 D CA -0.282 53.751 54.000 0.055 0.000 0.906 417 D CB 0.180 41.000 40.800 0.033 0.000 1.019 417 D HN -0.066 nan 8.370 nan 0.000 0.516 418 R N 1.781 122.306 120.500 0.041 0.000 2.491 418 R HA 0.208 4.647 4.340 0.165 0.000 0.283 418 R C 0.429 176.733 176.300 0.007 0.000 1.072 418 R CA -0.283 55.829 56.100 0.020 0.000 1.048 418 R CB 0.608 30.899 30.300 -0.015 0.000 0.983 418 R HN 0.407 nan 8.270 nan 0.000 0.450 419 Q N 3.368 123.178 119.800 0.017 0.000 2.278 419 Q HA 0.257 4.696 4.340 0.165 0.000 0.257 419 Q C -0.298 175.696 176.000 -0.010 0.000 0.928 419 Q CA -0.610 55.200 55.803 0.012 0.000 0.932 419 Q CB 1.637 30.403 28.738 0.047 0.000 1.221 419 Q HN 0.520 nan 8.270 nan 0.000 0.434 420 M N 2.975 122.559 119.600 -0.026 0.000 2.252 420 M HA 0.120 4.700 4.480 0.165 0.000 0.333 420 M C -1.144 175.159 176.300 0.005 0.000 1.111 420 M CA -0.156 55.127 55.300 -0.029 0.000 1.140 420 M CB 0.759 33.316 32.600 -0.072 0.000 1.538 420 M HN 0.625 nan 8.290 nan 0.000 0.448 421 V N 6.375 126.300 119.914 0.018 0.000 2.350 421 V HA 0.400 4.619 4.120 0.165 0.000 0.276 421 V C 0.074 176.191 176.094 0.039 0.000 1.028 421 V CA -0.534 61.738 62.300 -0.047 0.000 0.860 421 V CB 1.032 32.784 31.823 -0.119 0.000 0.990 421 V HN 0.838 nan 8.190 nan 0.000 0.453 422 R N 2.922 123.440 120.500 0.030 0.000 2.404 422 R HA 0.345 4.784 4.340 0.165 0.000 0.291 422 R C 0.934 177.298 176.300 0.107 0.000 1.025 422 R CA -0.514 55.657 56.100 0.117 0.000 0.991 422 R CB 1.230 31.596 30.300 0.110 0.000 1.053 422 R HN 0.753 nan 8.270 nan 0.000 0.479 423 F N 1.786 121.703 119.950 -0.053 0.000 2.087 423 F HA -0.354 4.271 4.527 0.163 0.000 0.299 423 F C 2.500 178.220 175.800 -0.133 0.000 1.100 423 F CA 2.032 59.970 58.000 -0.103 0.000 1.226 423 F CB 0.109 39.045 39.000 -0.107 0.000 0.983 423 F HN 0.640 nan 8.300 nan 0.000 0.479 424 S N -0.607 115.053 115.700 -0.065 0.000 2.387 424 S HA -0.319 4.250 4.470 0.165 0.000 0.230 424 S C 1.820 176.318 174.600 -0.170 0.000 1.035 424 S CA 1.608 59.693 58.200 -0.192 0.000 1.014 424 S CB -0.754 62.394 63.200 -0.086 0.000 0.836 424 S HN 0.673 nan 8.310 nan 0.000 0.466 425 E N 0.618 120.769 120.200 -0.081 0.000 2.072 425 E HA -0.087 4.362 4.350 0.165 0.000 0.191 425 E C 1.944 178.540 176.600 -0.007 0.000 0.985 425 E CA 1.318 57.703 56.400 -0.024 0.000 0.801 425 E CB -0.106 29.597 29.700 0.005 0.000 0.750 425 E HN 0.497 nan 8.360 nan 0.000 0.452 426 V N 1.356 121.231 119.914 -0.066 0.000 2.307 426 V HA -0.232 3.987 4.120 0.165 0.000 0.245 426 V C 2.375 178.358 176.094 -0.185 0.000 1.045 426 V CA 1.291 63.575 62.300 -0.027 0.000 1.024 426 V CB -0.433 31.370 31.823 -0.034 0.000 0.651 426 V HN 0.350 nan 8.190 nan 0.000 0.449 427 L N 1.164 122.097 121.223 -0.483 0.000 2.275 427 L HA -0.083 4.356 4.340 0.165 0.000 0.215 427 L C 2.440 179.180 176.870 -0.218 0.000 1.119 427 L CA 1.578 56.019 54.840 -0.666 0.000 0.790 427 L CB -0.704 40.700 42.059 -1.093 0.000 0.919 427 L HN 0.570 nan 8.230 nan 0.000 0.443 428 S N -1.102 114.506 115.700 -0.154 0.000 2.603 428 S HA -0.014 4.555 4.470 0.165 0.000 0.220 428 S C 1.038 175.644 174.600 0.010 0.000 0.967 428 S CA -0.129 58.036 58.200 -0.058 0.000 0.920 428 S CB -0.444 62.719 63.200 -0.060 0.000 0.773 428 S HN 0.424 nan 8.310 nan 0.000 0.529 429 S N 2.276 117.998 115.700 0.037 0.000 2.580 429 S HA 0.322 4.891 4.470 0.165 0.000 0.274 429 S C -1.314 173.337 174.600 0.084 0.000 1.329 429 S CA -1.126 57.111 58.200 0.062 0.000 1.036 429 S CB 0.888 64.133 63.200 0.076 0.000 0.919 429 S HN 0.180 nan 8.310 nan 0.000 0.515 430 P HA -0.106 nan 4.420 nan 0.000 0.218 430 P C 0.854 178.189 177.300 0.059 0.000 1.149 430 P CA 1.146 64.272 63.100 0.044 0.000 0.817 430 P CB 0.043 31.756 31.700 0.021 0.000 0.785 431 E N -0.916 119.333 120.200 0.081 0.000 2.130 431 E HA -0.213 4.236 4.350 0.165 0.000 0.196 431 E C 2.069 178.780 176.600 0.184 0.000 0.998 431 E CA 1.339 57.806 56.400 0.111 0.000 0.806 431 E CB -1.029 28.745 29.700 0.123 0.000 0.738 431 E HN 0.393 nan 8.360 nan 0.000 0.459 432 Y N 0.779 121.120 120.300 0.068 0.000 2.230 432 Y HA -0.040 4.609 4.550 0.166 0.000 0.294 432 Y C 1.976 177.912 175.900 0.059 0.000 1.120 432 Y CA 1.357 59.493 58.100 0.060 0.000 1.129 432 Y CB -0.025 38.418 38.460 -0.029 0.000 1.040 432 Y HN -0.024 nan 8.280 nan 0.000 0.519 433 D N 0.443 120.866 120.400 0.039 0.000 2.221 433 D HA -0.200 4.539 4.640 0.165 0.000 0.204 433 D C 0.651 176.900 176.300 -0.085 0.000 0.982 433 D CA 1.454 55.432 54.000 -0.037 0.000 0.857 433 D CB 0.064 40.887 40.800 0.037 0.000 0.934 433 D HN 0.617 nan 8.370 nan 0.000 0.475 434 E N -0.699 119.468 120.200 -0.054 0.000 2.558 434 E HA 0.021 4.470 4.350 0.165 0.000 0.205 434 E C 0.117 176.675 176.600 -0.069 0.000 1.006 434 E CA -0.342 56.026 56.400 -0.054 0.000 0.961 434 E CB 0.561 30.238 29.700 -0.038 0.000 1.044 434 E HN 0.241 nan 8.360 nan 0.000 0.465 435 H N 1.677 120.648 119.070 -0.165 0.000 2.803 435 H HA 0.086 4.741 4.556 0.165 0.000 0.330 435 H C 0.873 176.128 175.328 -0.122 0.000 1.057 435 H CA 0.450 56.414 56.048 -0.139 0.000 1.458 435 H CB 0.947 30.597 29.762 -0.187 0.000 1.470 435 H HN -0.088 nan 8.280 nan 0.000 0.560 436 K N 2.454 122.820 120.400 -0.057 0.000 2.211 436 K HA -0.039 4.380 4.320 0.165 0.000 0.201 436 K C 1.042 177.704 176.600 0.103 0.000 1.052 436 K CA 0.129 56.422 56.287 0.011 0.000 0.973 436 K CB -0.114 32.359 32.500 -0.045 0.000 0.766 436 K HN 0.446 nan 8.250 nan 0.000 0.466 437 S N 0.753 116.605 115.700 0.253 0.000 2.550 437 S HA -0.066 4.503 4.470 0.165 0.000 0.285 437 S C 1.153 175.801 174.600 0.080 0.000 1.326 437 S CA 0.371 58.673 58.200 0.169 0.000 1.037 437 S CB 0.575 63.896 63.200 0.202 0.000 0.838 437 S HN 0.275 nan 8.310 nan 0.000 0.519 438 T N 2.072 116.652 114.554 0.043 0.000 3.014 438 T HA 0.049 4.498 4.350 0.165 0.000 0.263 438 T C 0.566 175.275 174.700 0.016 0.000 1.078 438 T CA 1.095 63.218 62.100 0.038 0.000 1.135 438 T CB -0.108 68.787 68.868 0.044 0.000 0.895 438 T HN 0.822 nan 8.240 nan 0.000 0.480 439 V N 0.698 120.595 119.914 -0.029 0.000 2.361 439 V HA 0.473 4.692 4.120 0.165 0.000 0.252 439 V C -3.056 172.978 176.094 -0.099 0.000 0.986 439 V CA -2.635 59.631 62.300 -0.056 0.000 1.033 439 V CB 0.617 32.378 31.823 -0.104 0.000 1.282 439 V HN -0.002 nan 8.190 nan 0.000 0.514 440 P HA 0.509 nan 4.420 nan 0.000 0.281 440 P C -0.811 176.460 177.300 -0.047 0.000 1.249 440 P CA -0.327 62.611 63.100 -0.270 0.000 0.810 440 P CB 2.219 33.613 31.700 -0.509 0.000 1.008 441 L N 1.601 122.791 121.223 -0.055 0.000 2.377 441 L HA 0.503 4.942 4.340 0.165 0.000 0.270 441 L C 0.365 177.250 176.870 0.025 0.000 0.991 441 L CA -1.020 53.830 54.840 0.015 0.000 0.851 441 L CB 1.745 43.787 42.059 -0.029 0.000 1.218 441 L HN 0.329 nan 8.230 nan 0.000 0.420 442 A N 4.166 127.038 122.820 0.087 0.000 2.437 442 A HA 0.413 4.832 4.320 0.165 0.000 0.303 442 A C 1.065 178.709 177.584 0.101 0.000 1.324 442 A CA -0.313 51.762 52.037 0.062 0.000 0.983 442 A CB 0.190 19.139 19.000 -0.085 0.000 1.142 442 A HN 0.879 nan 8.150 nan 0.000 0.541 443 L N 2.431 123.668 121.223 0.024 0.000 2.072 443 L HA 0.201 4.640 4.340 0.165 0.000 0.205 443 L C 1.627 178.545 176.870 0.080 0.000 1.079 443 L CA 1.303 56.148 54.840 0.009 0.000 0.752 443 L CB -0.514 41.464 42.059 -0.136 0.000 0.906 443 L HN 0.893 nan 8.230 nan 0.000 0.436 444 G N -2.303 106.560 108.800 0.105 0.000 2.470 444 G HA2 0.033 4.092 3.960 0.165 0.000 0.145 444 G HA3 0.033 4.092 3.960 0.165 0.000 0.145 444 G C -1.564 173.514 174.900 0.298 0.000 1.223 444 G CA -0.742 44.443 45.100 0.141 0.000 1.058 444 G HN 0.038 nan 8.290 nan 0.000 0.469 445 H N 1.508 120.640 119.070 0.103 0.000 2.524 445 H HA 0.595 5.248 4.556 0.161 0.000 0.353 445 H C -0.289 175.071 175.328 0.054 0.000 1.136 445 H CA -0.363 55.744 56.048 0.100 0.000 1.193 445 H CB 1.597 31.451 29.762 0.154 0.000 1.558 445 H HN 0.768 nan 8.280 nan 0.000 0.515 446 D N 1.310 121.773 120.400 0.104 0.000 2.414 446 D HA -0.028 4.711 4.640 0.165 0.000 0.251 446 D C 1.712 178.036 176.300 0.039 0.000 1.252 446 D CA -0.573 53.423 54.000 -0.006 0.000 0.999 446 D CB 0.631 41.426 40.800 -0.009 0.000 1.093 446 D HN 0.624 nan 8.370 nan 0.000 0.515 447 I N -3.501 117.061 120.570 -0.013 0.000 2.530 447 I HA -0.011 4.258 4.170 0.165 0.000 0.257 447 I C 1.484 177.672 176.117 0.120 0.000 1.179 447 I CA 1.534 62.918 61.300 0.140 0.000 1.440 447 I CB -0.639 37.406 38.000 0.075 0.000 1.087 447 I HN 0.370 nan 8.210 nan 0.000 0.440 448 G N 0.278 109.109 108.800 0.051 0.000 3.088 448 G HA2 0.364 4.423 3.960 0.165 0.000 0.217 448 G HA3 0.364 4.423 3.960 0.165 0.000 0.217 448 G C 1.226 176.139 174.900 0.022 0.000 1.159 448 G CA 0.289 45.404 45.100 0.025 0.000 0.760 448 G HN 0.784 nan 8.290 nan 0.000 0.550 449 G N 0.079 108.910 108.800 0.053 0.000 2.157 449 G HA2 -0.258 3.801 3.960 0.165 0.000 0.248 449 G HA3 -0.258 3.801 3.960 0.165 0.000 0.248 449 G C 0.441 175.141 174.900 -0.334 0.000 0.979 449 G CA -0.078 45.015 45.100 -0.012 0.000 0.650 449 G HN 0.684 nan 8.290 nan 0.000 0.529 450 R N 1.319 121.693 120.500 -0.211 0.000 2.357 450 R HA 0.473 4.913 4.340 0.165 0.000 0.296 450 R C -2.281 173.880 176.300 -0.232 0.000 1.052 450 R CA -1.654 54.307 56.100 -0.231 0.000 0.988 450 R CB 0.898 31.143 30.300 -0.092 0.000 1.025 450 R HN 0.178 nan 8.270 nan 0.000 0.469 451 P HA 0.016 nan 4.420 nan 0.000 0.268 451 P C -0.483 176.851 177.300 0.056 0.000 1.204 451 P CA 0.254 63.364 63.100 0.017 0.000 0.768 451 P CB 0.758 32.489 31.700 0.051 0.000 0.842 452 I N 5.397 126.024 120.570 0.094 0.000 2.405 452 I HA 0.299 4.569 4.170 0.165 0.000 0.280 452 I C 0.213 176.358 176.117 0.047 0.000 1.027 452 I CA -0.674 60.662 61.300 0.060 0.000 1.161 452 I CB 0.851 38.872 38.000 0.035 0.000 1.300 452 I HN 0.197 nan 8.210 nan 0.000 0.463 453 I N 5.826 126.441 120.570 0.076 0.000 2.378 453 I HA 0.370 4.639 4.170 0.165 0.000 0.291 453 I C 0.806 176.962 176.117 0.064 0.000 0.992 453 I CA -0.270 61.080 61.300 0.082 0.000 1.154 453 I CB 1.731 39.836 38.000 0.175 0.000 1.315 453 I HN 0.481 nan 8.210 nan 0.000 0.448 454 T N 1.129 115.672 114.554 -0.019 0.000 2.870 454 T HA 0.547 4.996 4.350 0.165 0.000 0.277 454 T C -0.729 173.936 174.700 -0.058 0.000 1.000 454 T CA -0.668 61.430 62.100 -0.003 0.000 0.982 454 T CB 2.549 71.370 68.868 -0.079 0.000 1.249 454 T HN 0.430 nan 8.240 nan 0.000 0.589 455 D N 0.399 120.803 120.400 0.008 0.000 2.473 455 D HA 0.250 4.989 4.640 0.165 0.000 0.253 455 D C 0.880 177.150 176.300 -0.050 0.000 1.233 455 D CA -0.705 53.281 54.000 -0.024 0.000 0.908 455 D CB 1.189 42.059 40.800 0.117 0.000 1.170 455 D HN 0.539 nan 8.370 nan 0.000 0.558 456 L N 3.006 124.158 121.223 -0.117 0.000 2.127 456 L HA -0.167 4.272 4.340 0.165 0.000 0.211 456 L C 1.892 178.575 176.870 -0.311 0.000 1.089 456 L CA 1.613 56.352 54.840 -0.168 0.000 0.757 456 L CB -0.082 41.859 42.059 -0.197 0.000 0.899 456 L HN 0.508 nan 8.230 nan 0.000 0.434 457 A N -0.621 121.969 122.820 -0.383 0.000 2.070 457 A HA -0.163 4.256 4.320 0.165 0.000 0.220 457 A C 1.947 179.492 177.584 -0.066 0.000 1.159 457 A CA 1.210 53.003 52.037 -0.406 0.000 0.656 457 A CB -0.165 18.712 19.000 -0.205 0.000 0.800 457 A HN 0.321 nan 8.150 nan 0.000 0.453 458 K N -0.944 119.437 120.400 -0.032 0.000 2.374 458 K HA 0.285 4.704 4.320 0.165 0.000 0.196 458 K C 1.485 178.101 176.600 0.027 0.000 1.023 458 K CA 0.172 56.472 56.287 0.022 0.000 1.103 458 K CB -0.123 32.402 32.500 0.042 0.000 0.848 458 K HN 0.549 nan 8.250 nan 0.000 0.528 459 M N 1.349 120.957 119.600 0.012 0.000 2.099 459 M HA -0.083 4.496 4.480 0.165 0.000 0.262 459 M C -0.731 175.592 176.300 0.038 0.000 1.067 459 M CA 1.854 57.180 55.300 0.042 0.000 1.124 459 M CB -0.803 31.831 32.600 0.056 0.000 1.353 459 M HN -0.122 nan 8.290 nan 0.000 0.410 460 P HA 0.134 nan 4.420 nan 0.000 0.275 460 P C -0.554 176.568 177.300 -0.297 0.000 1.310 460 P CA 0.671 63.713 63.100 -0.098 0.000 0.904 460 P CB 0.440 32.065 31.700 -0.126 0.000 1.381 461 H N -0.174 118.973 119.070 0.128 0.000 2.895 461 H HA 0.527 5.182 4.556 0.165 0.000 0.373 461 H C -0.893 174.473 175.328 0.063 0.000 1.174 461 H CA -0.786 55.316 56.048 0.090 0.000 1.144 461 H CB 2.501 32.290 29.762 0.044 0.000 1.793 461 H HN -0.081 nan 8.280 nan 0.000 0.551 462 L N 1.926 123.252 121.223 0.172 0.000 2.431 462 L HA 0.448 4.887 4.340 0.165 0.000 0.266 462 L C -1.641 175.278 176.870 0.081 0.000 0.978 462 L CA -0.428 54.482 54.840 0.117 0.000 0.822 462 L CB 1.677 43.797 42.059 0.101 0.000 1.310 462 L HN 0.471 nan 8.230 nan 0.000 0.409 463 L N 5.193 126.465 121.223 0.083 0.000 2.317 463 L HA 0.790 5.229 4.340 0.165 0.000 0.281 463 L C -1.058 175.886 176.870 0.123 0.000 1.024 463 L CA -0.864 54.025 54.840 0.082 0.000 0.810 463 L CB 2.014 44.122 42.059 0.082 0.000 1.240 463 L HN 0.410 nan 8.230 nan 0.000 0.427 464 V N 2.370 122.383 119.914 0.164 0.000 2.623 464 V HA 0.794 5.013 4.120 0.165 0.000 0.304 464 V C -0.417 175.815 176.094 0.230 0.000 1.054 464 V CA -0.483 61.936 62.300 0.200 0.000 0.882 464 V CB 1.683 33.644 31.823 0.229 0.000 1.002 464 V HN 0.860 nan 8.190 nan 0.000 0.424 465 A N 2.935 125.892 122.820 0.228 0.000 2.479 465 A HA 1.092 5.512 4.320 0.165 0.000 0.296 465 A C -0.116 177.624 177.584 0.259 0.000 1.121 465 A CA -0.292 51.865 52.037 0.200 0.000 0.743 465 A CB 2.294 21.378 19.000 0.139 0.000 1.323 465 A HN 1.903 nan 8.150 nan 0.000 0.415 466 G N -0.248 108.660 108.800 0.180 0.000 2.405 466 G HA2 0.581 4.640 3.960 0.165 0.000 0.303 466 G HA3 0.581 4.640 3.960 0.165 0.000 0.303 466 G C -0.464 174.479 174.900 0.073 0.000 1.644 466 G CA 0.195 45.399 45.100 0.173 0.000 0.899 466 G HN 1.562 nan 8.290 nan 0.000 0.667 467 T N -1.270 113.314 114.554 0.049 0.000 2.770 467 T HA 0.655 5.104 4.350 0.165 0.000 0.281 467 T C 1.192 175.887 174.700 -0.009 0.000 0.981 467 T CA 0.380 62.488 62.100 0.013 0.000 0.955 467 T CB 0.720 69.593 68.868 0.008 0.000 1.060 467 T HN 1.615 nan 8.240 nan 0.000 0.531 468 T N -1.449 113.095 114.554 -0.017 0.000 2.946 468 T HA 0.387 4.836 4.350 0.165 0.000 0.312 468 T C 1.573 176.249 174.700 -0.040 0.000 1.066 468 T CA -0.063 62.022 62.100 -0.027 0.000 1.138 468 T CB -0.323 68.534 68.868 -0.019 0.000 1.014 468 T HN 1.984 nan 8.240 nan 0.000 0.544 469 G N 1.881 110.656 108.800 -0.043 0.000 2.168 469 G HA2 -0.355 3.705 3.960 0.165 0.000 0.263 469 G HA3 -0.355 3.705 3.960 0.165 0.000 0.263 469 G C 1.042 175.877 174.900 -0.108 0.000 0.977 469 G CA 0.975 46.041 45.100 -0.056 0.000 0.659 469 G HN 1.593 nan 8.290 nan 0.000 0.533 470 S N -1.025 114.625 115.700 -0.084 0.000 2.446 470 S HA 0.402 4.971 4.470 0.165 0.000 0.225 470 S C 2.137 176.672 174.600 -0.108 0.000 1.016 470 S CA 1.490 59.660 58.200 -0.050 0.000 0.943 470 S CB 0.211 63.436 63.200 0.042 0.000 0.786 470 S HN 2.347 nan 8.310 nan 0.000 0.508 471 G N 1.230 109.873 108.800 -0.261 0.000 2.143 471 G HA2 -0.207 3.852 3.960 0.165 0.000 0.175 471 G HA3 -0.207 3.852 3.960 0.165 0.000 0.175 471 G C 0.565 174.870 174.900 -0.992 0.000 1.004 471 G CA 0.314 45.169 45.100 -0.410 0.000 0.671 471 G HN 0.468 nan 8.290 nan 0.000 0.512 472 K N 0.605 120.461 120.400 -0.907 0.000 2.009 472 K HA -0.054 4.365 4.320 0.165 0.000 0.210 472 K C 2.531 178.899 176.600 -0.385 0.000 1.049 472 K CA 1.942 57.758 56.287 -0.784 0.000 0.929 472 K CB -0.291 32.048 32.500 -0.268 0.000 0.714 472 K HN 0.309 nan 8.250 nan 0.000 0.440 473 S N 0.366 115.930 115.700 -0.228 0.000 2.402 473 S HA -0.088 4.481 4.470 0.165 0.000 0.229 473 S C 1.890 176.419 174.600 -0.118 0.000 1.021 473 S CA 0.999 59.129 58.200 -0.117 0.000 0.974 473 S CB 0.006 63.167 63.200 -0.064 0.000 0.800 473 S HN 0.121 nan 8.310 nan 0.000 0.484 474 V N 1.513 121.335 119.914 -0.153 0.000 2.453 474 V HA -0.078 4.141 4.120 0.165 0.000 0.247 474 V C 2.567 178.577 176.094 -0.140 0.000 1.048 474 V CA 1.780 64.002 62.300 -0.130 0.000 1.049 474 V CB -1.305 30.492 31.823 -0.044 0.000 0.672 474 V HN 0.570 nan 8.190 nan 0.000 0.457 475 G N -0.257 108.446 108.800 -0.162 0.000 2.418 475 G HA2 -0.205 3.854 3.960 0.165 0.000 0.217 475 G HA3 -0.205 3.854 3.960 0.165 0.000 0.217 475 G C 1.674 176.581 174.900 0.012 0.000 1.158 475 G CA 1.224 46.340 45.100 0.026 0.000 0.771 475 G HN 0.377 nan 8.290 nan 0.000 0.545 476 V N 1.463 121.361 119.914 -0.027 0.000 2.407 476 V HA -0.174 4.045 4.120 0.165 0.000 0.248 476 V C 2.612 178.673 176.094 -0.055 0.000 1.055 476 V CA 1.765 64.054 62.300 -0.019 0.000 1.049 476 V CB -0.399 31.414 31.823 -0.017 0.000 0.662 476 V HN 0.327 nan 8.190 nan 0.000 0.455 477 N N 0.578 119.238 118.700 -0.066 0.000 2.188 477 N HA -0.069 4.771 4.740 0.165 0.000 0.184 477 N C 1.892 177.296 175.510 -0.175 0.000 1.018 477 N CA 1.524 54.545 53.050 -0.048 0.000 0.858 477 N CB -0.370 38.084 38.487 -0.057 0.000 0.989 477 N HN 0.485 nan 8.380 nan 0.000 0.426 478 A N 0.931 123.573 122.820 -0.298 0.000 1.969 478 A HA -0.047 4.373 4.320 0.165 0.000 0.218 478 A C 2.247 179.772 177.584 -0.098 0.000 1.169 478 A CA 1.027 52.751 52.037 -0.522 0.000 0.635 478 A CB -0.358 18.396 19.000 -0.410 0.000 0.810 478 A HN 0.191 nan 8.150 nan 0.000 0.445 479 M N -0.825 118.755 119.600 -0.033 0.000 2.200 479 M HA 0.016 4.596 4.480 0.165 0.000 0.265 479 M C 1.987 178.296 176.300 0.015 0.000 1.066 479 M CA 1.082 56.395 55.300 0.023 0.000 1.127 479 M CB -0.354 32.247 32.600 0.002 0.000 1.379 479 M HN 0.336 nan 8.290 nan 0.000 0.420 480 L N -0.372 120.821 121.223 -0.051 0.000 2.093 480 L HA -0.177 4.262 4.340 0.165 0.000 0.208 480 L C 2.221 179.090 176.870 -0.002 0.000 1.085 480 L CA 0.697 55.467 54.840 -0.117 0.000 0.755 480 L CB -0.492 41.363 42.059 -0.339 0.000 0.904 480 L HN 0.254 nan 8.230 nan 0.000 0.435 481 L N -0.848 120.441 121.223 0.111 0.000 2.217 481 L HA -0.097 4.343 4.340 0.165 0.000 0.211 481 L C 2.634 179.791 176.870 0.479 0.000 1.107 481 L CA 1.269 56.281 54.840 0.286 0.000 0.783 481 L CB -0.648 41.653 42.059 0.403 0.000 0.919 481 L HN 0.076 nan 8.230 nan 0.000 0.442 482 S N -0.499 115.469 115.700 0.446 0.000 2.368 482 S HA -0.119 4.450 4.470 0.165 0.000 0.225 482 S C 1.972 176.795 174.600 0.371 0.000 1.030 482 S CA 1.335 59.773 58.200 0.396 0.000 0.999 482 S CB -0.237 63.133 63.200 0.283 0.000 0.844 482 S HN 0.359 nan 8.310 nan 0.000 0.459 483 I N 1.027 121.718 120.570 0.202 0.000 2.333 483 I HA -0.088 4.181 4.170 0.165 0.000 0.246 483 I C 1.783 177.960 176.117 0.100 0.000 1.106 483 I CA 0.921 62.290 61.300 0.115 0.000 1.411 483 I CB -0.305 37.697 38.000 0.004 0.000 1.082 483 I HN 0.212 nan 8.210 nan 0.000 0.420 484 L N -0.486 120.753 121.223 0.027 0.000 2.275 484 L HA -0.135 4.305 4.340 0.165 0.000 0.215 484 L C 1.966 178.999 176.870 0.271 0.000 1.119 484 L CA 1.256 56.071 54.840 -0.042 0.000 0.790 484 L CB -0.379 41.591 42.059 -0.148 0.000 0.919 484 L HN 0.196 nan 8.230 nan 0.000 0.443 485 F N -0.583 119.565 119.950 0.330 0.000 2.776 485 F HA 0.003 4.629 4.527 0.165 0.000 0.300 485 F C 2.342 178.318 175.800 0.292 0.000 1.116 485 F CA 0.370 58.558 58.000 0.313 0.000 1.375 485 F CB 0.342 39.490 39.000 0.248 0.000 1.109 485 F HN -0.078 nan 8.300 nan 0.000 0.585 486 K N -1.046 119.607 120.400 0.420 0.000 2.436 486 K HA 0.211 4.631 4.320 0.165 0.000 0.198 486 K C 0.093 176.826 176.600 0.221 0.000 1.174 486 K CA 0.291 56.727 56.287 0.247 0.000 0.951 486 K CB 0.588 33.145 32.500 0.095 0.000 1.040 486 K HN -0.097 nan 8.250 nan 0.000 0.536 487 S N 0.187 116.036 115.700 0.249 0.000 2.482 487 S HA 0.260 4.830 4.470 0.165 0.000 0.303 487 S C -0.629 174.168 174.600 0.328 0.000 1.091 487 S CA -0.666 57.670 58.200 0.226 0.000 1.057 487 S CB 1.964 65.251 63.200 0.145 0.000 1.031 487 S HN 0.156 nan 8.310 nan 0.000 0.485 488 T N 2.337 117.033 114.554 0.236 0.000 2.874 488 T HA 0.320 4.769 4.350 0.165 0.000 0.281 488 T C -1.819 172.750 174.700 -0.218 0.000 0.994 488 T CA -2.031 60.152 62.100 0.138 0.000 1.015 488 T CB 0.528 69.514 68.868 0.197 0.000 1.028 488 T HN 0.189 nan 8.240 nan 0.000 0.523 489 P HA -0.077 nan 4.420 nan 0.000 0.221 489 P C 1.323 178.481 177.300 -0.237 0.000 1.145 489 P CA 0.959 63.669 63.100 -0.650 0.000 0.795 489 P CB 0.041 31.361 31.700 -0.632 0.000 0.775 490 S N -1.809 113.819 115.700 -0.120 0.000 2.527 490 S HA 0.017 4.586 4.470 0.165 0.000 0.222 490 S C 1.620 176.217 174.600 -0.005 0.000 0.985 490 S CA 0.568 58.745 58.200 -0.039 0.000 0.921 490 S CB -0.587 62.609 63.200 -0.005 0.000 0.772 490 S HN 0.211 nan 8.310 nan 0.000 0.529 491 E N 0.835 121.033 120.200 -0.004 0.000 2.290 491 E HA 0.469 4.919 4.350 0.165 0.000 0.197 491 E C 0.358 176.982 176.600 0.040 0.000 0.948 491 E CA 0.452 56.873 56.400 0.035 0.000 0.895 491 E CB 0.764 30.500 29.700 0.060 0.000 0.865 491 E HN 0.573 nan 8.360 nan 0.000 0.486 492 A N 0.972 123.808 122.820 0.028 0.000 2.459 492 A HA 0.650 5.069 4.320 0.165 0.000 0.296 492 A C -1.065 176.550 177.584 0.052 0.000 1.039 492 A CA -0.819 51.254 52.037 0.061 0.000 0.698 492 A CB 1.441 20.497 19.000 0.094 0.000 1.261 492 A HN -0.098 nan 8.150 nan 0.000 0.405 493 R N 0.748 121.274 120.500 0.045 0.000 2.807 493 R HA 0.814 5.253 4.340 0.165 0.000 0.276 493 R C -1.376 174.942 176.300 0.030 0.000 0.979 493 R CA -0.641 55.476 56.100 0.029 0.000 0.928 493 R CB 1.589 31.902 30.300 0.023 0.000 1.191 493 R HN 0.707 nan 8.270 nan 0.000 0.471 494 L N 1.894 123.118 121.223 0.002 0.000 2.371 494 L HA 0.659 5.098 4.340 0.165 0.000 0.262 494 L C -0.320 176.508 176.870 -0.069 0.000 1.006 494 L CA -0.814 54.007 54.840 -0.033 0.000 0.818 494 L CB 2.261 44.275 42.059 -0.076 0.000 1.354 494 L HN 0.389 nan 8.230 nan 0.000 0.415 495 I N 2.171 122.698 120.570 -0.071 0.000 2.439 495 I HA 0.423 4.693 4.170 0.165 0.000 0.285 495 I C -0.758 175.305 176.117 -0.089 0.000 1.021 495 I CA -0.219 61.018 61.300 -0.104 0.000 1.091 495 I CB 1.845 39.793 38.000 -0.086 0.000 1.242 495 I HN 0.486 nan 8.210 nan 0.000 0.439 496 M N 7.205 126.743 119.600 -0.104 0.000 2.294 496 M HA 0.563 5.142 4.480 0.165 0.000 0.335 496 M C -0.852 175.410 176.300 -0.064 0.000 1.079 496 M CA -0.447 54.801 55.300 -0.086 0.000 0.982 496 M CB 2.179 34.724 32.600 -0.093 0.000 1.651 496 M HN 0.374 nan 8.290 nan 0.000 0.437 497 I N 2.442 122.990 120.570 -0.037 0.000 2.410 497 I HA 0.308 4.577 4.170 0.165 0.000 0.286 497 I C -0.847 175.273 176.117 0.004 0.000 1.009 497 I CA -0.367 60.923 61.300 -0.017 0.000 1.111 497 I CB 1.643 39.642 38.000 -0.001 0.000 1.262 497 I HN 0.566 nan 8.210 nan 0.000 0.443 498 D N 9.157 129.559 120.400 0.003 0.000 2.364 498 D HA 0.252 4.991 4.640 0.165 0.000 0.251 498 D C -1.786 174.520 176.300 0.009 0.000 1.282 498 D CA -2.007 52.002 54.000 0.014 0.000 0.927 498 D CB 1.894 42.706 40.800 0.019 0.000 1.267 498 D HN 0.089 nan 8.370 nan 0.000 0.531 499 P HA -0.234 nan 4.420 nan 0.000 0.217 499 P C 0.174 177.476 177.300 0.003 0.000 1.158 499 P CA 1.265 64.369 63.100 0.006 0.000 0.887 499 P CB 0.423 32.127 31.700 0.008 0.000 0.792 500 K N -1.397 119.005 120.400 0.004 0.000 2.140 500 K HA 0.155 4.574 4.320 0.165 0.000 0.237 500 K C 1.536 178.139 176.600 0.005 0.000 1.045 500 K CA -0.553 55.736 56.287 0.002 0.000 0.896 500 K CB 0.186 32.687 32.500 0.001 0.000 1.122 500 K HN -0.077 nan 8.250 nan 0.000 0.503 501 M N 1.125 120.727 119.600 0.004 0.000 2.257 501 M HA -0.032 4.547 4.480 0.165 0.000 0.260 501 M C 1.501 177.808 176.300 0.011 0.000 1.102 501 M CA 1.381 56.685 55.300 0.007 0.000 1.169 501 M CB -0.627 31.975 32.600 0.004 0.000 1.323 501 M HN 0.638 nan 8.290 nan 0.000 0.447 502 L N 1.000 122.227 121.223 0.007 0.000 2.381 502 L HA -0.383 4.056 4.340 0.165 0.000 0.250 502 L C 2.251 179.130 176.870 0.015 0.000 1.096 502 L CA 2.106 56.950 54.840 0.006 0.000 0.823 502 L CB -1.940 40.120 42.059 0.002 0.000 0.962 502 L HN 0.321 nan 8.230 nan 0.000 0.420 503 E N 0.047 120.258 120.200 0.018 0.000 2.172 503 E HA -0.268 4.181 4.350 0.165 0.000 0.213 503 E C 2.011 178.659 176.600 0.081 0.000 1.051 503 E CA 2.100 58.520 56.400 0.033 0.000 0.860 503 E CB -0.423 29.292 29.700 0.026 0.000 0.755 503 E HN 0.598 nan 8.360 nan 0.000 0.462 504 L N 0.763 122.046 121.223 0.099 0.000 2.664 504 L HA 0.066 4.505 4.340 0.165 0.000 0.233 504 L C 2.357 179.341 176.870 0.191 0.000 1.113 504 L CA 0.444 55.406 54.840 0.203 0.000 0.896 504 L CB -0.075 42.061 42.059 0.128 0.000 1.163 504 L HN 0.063 nan 8.230 nan 0.000 0.497 505 S N 0.617 116.369 115.700 0.085 0.000 2.420 505 S HA -0.269 4.300 4.470 0.165 0.000 0.237 505 S C 1.840 176.464 174.600 0.041 0.000 1.023 505 S CA 1.206 59.439 58.200 0.056 0.000 0.991 505 S CB -0.605 62.610 63.200 0.026 0.000 0.792 505 S HN 0.514 nan 8.310 nan 0.000 0.488 506 I N -0.107 120.453 120.570 -0.018 0.000 2.614 506 I HA -0.105 4.164 4.170 0.165 0.000 0.258 506 I C 1.381 177.390 176.117 -0.179 0.000 1.189 506 I CA 1.089 62.321 61.300 -0.113 0.000 1.462 506 I CB -0.088 37.790 38.000 -0.204 0.000 1.092 506 I HN 0.251 nan 8.210 nan 0.000 0.442 507 Y N 0.893 121.203 120.300 0.016 0.000 2.583 507 Y HA -0.006 4.643 4.550 0.165 0.000 0.293 507 Y C 0.993 176.914 175.900 0.035 0.000 1.157 507 Y CA -0.069 58.036 58.100 0.010 0.000 1.315 507 Y CB -0.446 38.002 38.460 -0.021 0.000 1.021 507 Y HN 0.125 nan 8.280 nan 0.000 0.536 508 E N 0.619 120.909 120.200 0.151 0.000 2.694 508 E HA 0.141 4.590 4.350 0.165 0.000 0.250 508 E C 1.184 177.877 176.600 0.156 0.000 0.963 508 E CA 1.226 57.717 56.400 0.152 0.000 0.949 508 E CB -0.230 29.537 29.700 0.111 0.000 0.911 508 E HN 0.522 nan 8.360 nan 0.000 0.500 509 G N 3.643 112.576 108.800 0.221 0.000 2.259 509 G HA2 -0.281 3.779 3.960 0.165 0.000 0.217 509 G HA3 -0.281 3.779 3.960 0.165 0.000 0.217 509 G C 0.562 175.524 174.900 0.103 0.000 1.001 509 G CA -0.139 45.036 45.100 0.127 0.000 0.627 509 G HN 0.839 nan 8.290 nan 0.000 0.501 510 I N -0.033 120.622 120.570 0.142 0.000 2.872 510 I HA 0.293 4.562 4.170 0.165 0.000 0.291 510 I C -0.102 176.075 176.117 0.101 0.000 1.216 510 I CA -0.896 60.488 61.300 0.140 0.000 1.424 510 I CB 0.545 38.619 38.000 0.123 0.000 1.351 510 I HN 0.014 nan 8.210 nan 0.000 0.592 511 P HA -0.180 nan 4.420 nan 0.000 0.220 511 P C 1.084 178.312 177.300 -0.119 0.000 1.148 511 P CA 1.761 64.830 63.100 -0.053 0.000 0.803 511 P CB -0.173 31.472 31.700 -0.091 0.000 0.782 512 H N -0.279 118.656 119.070 -0.226 0.000 2.457 512 H HA 0.019 4.675 4.556 0.166 0.000 0.297 512 H C 1.117 176.385 175.328 -0.100 0.000 1.092 512 H CA 0.250 56.171 56.048 -0.211 0.000 1.309 512 H CB -1.148 28.427 29.762 -0.311 0.000 1.382 512 H HN 0.125 nan 8.280 nan 0.000 0.535 513 L N 1.113 122.388 121.223 0.087 0.000 2.490 513 L HA -0.075 4.364 4.340 0.165 0.000 0.274 513 L C 1.022 177.928 176.870 0.060 0.000 1.201 513 L CA 0.131 55.012 54.840 0.069 0.000 0.869 513 L CB 0.671 42.820 42.059 0.150 0.000 1.123 513 L HN 0.298 nan 8.230 nan 0.000 0.484 514 L N 3.356 124.535 121.223 -0.072 0.000 2.477 514 L HA 0.083 4.522 4.340 0.165 0.000 0.220 514 L C 0.385 177.117 176.870 -0.230 0.000 1.106 514 L CA 0.085 54.837 54.840 -0.148 0.000 0.851 514 L CB 0.161 42.045 42.059 -0.291 0.000 0.994 514 L HN 0.817 nan 8.230 nan 0.000 0.462 515 C N -5.671 113.405 119.300 -0.372 0.000 3.306 515 C HA 0.529 5.088 4.460 0.165 0.000 0.335 515 C C -2.798 171.609 174.990 -0.971 0.000 1.382 515 C CA -1.919 56.704 59.018 -0.658 0.000 1.254 515 C CB 0.924 28.396 27.740 -0.446 0.000 1.555 515 C HN -0.205 nan 8.230 nan 0.000 0.463 516 P HA 0.211 nan 4.420 nan 0.000 0.271 516 P C -0.335 176.762 177.300 -0.338 0.000 1.244 516 P CA -0.133 62.532 63.100 -0.726 0.000 0.793 516 P CB 0.292 31.748 31.700 -0.406 0.000 0.984 517 V N 1.699 121.513 119.914 -0.167 0.000 2.540 517 V HA -0.044 4.175 4.120 0.165 0.000 0.297 517 V C 0.436 176.474 176.094 -0.093 0.000 1.024 517 V CA 0.243 62.488 62.300 -0.091 0.000 1.105 517 V CB 0.107 31.921 31.823 -0.015 0.000 0.938 517 V HN 0.186 nan 8.190 nan 0.000 0.482 518 V N 5.493 125.353 119.914 -0.089 0.000 2.455 518 V HA 0.150 4.369 4.120 0.165 0.000 0.273 518 V C 1.040 177.111 176.094 -0.039 0.000 1.045 518 V CA 0.262 62.518 62.300 -0.073 0.000 0.976 518 V CB 0.844 32.624 31.823 -0.073 0.000 0.993 518 V HN 1.062 nan 8.190 nan 0.000 0.475 519 T N 2.165 116.700 114.554 -0.033 0.000 3.038 519 T HA 0.054 4.503 4.350 0.165 0.000 0.244 519 T C 0.556 175.249 174.700 -0.013 0.000 1.016 519 T CA 0.113 62.203 62.100 -0.017 0.000 1.098 519 T CB 0.068 68.928 68.868 -0.014 0.000 0.954 519 T HN 0.811 nan 8.240 nan 0.000 0.469 520 D N 0.574 120.964 120.400 -0.017 0.000 2.351 520 D HA 0.179 4.918 4.640 0.165 0.000 0.251 520 D C 1.083 177.378 176.300 -0.008 0.000 1.137 520 D CA -0.046 53.947 54.000 -0.012 0.000 0.879 520 D CB 0.917 41.708 40.800 -0.015 0.000 1.181 520 D HN -0.145 nan 8.370 nan 0.000 0.448 521 M N 3.038 122.638 119.600 -0.000 0.000 2.296 521 M HA -0.043 4.536 4.480 0.165 0.000 0.265 521 M C 1.595 177.899 176.300 0.007 0.000 1.064 521 M CA 1.179 56.483 55.300 0.007 0.000 1.109 521 M CB 0.078 32.684 32.600 0.010 0.000 1.396 521 M HN 0.318 nan 8.290 nan 0.000 0.430 522 K N -0.028 120.374 120.400 0.003 0.000 2.103 522 K HA -0.072 4.347 4.320 0.165 0.000 0.204 522 K C 1.839 178.440 176.600 0.001 0.000 1.052 522 K CA 1.251 57.540 56.287 0.004 0.000 0.945 522 K CB -0.350 32.151 32.500 0.002 0.000 0.722 522 K HN 0.521 nan 8.250 nan 0.000 0.443 523 E N 0.603 120.798 120.200 -0.008 0.000 2.152 523 E HA -0.084 4.366 4.350 0.165 0.000 0.192 523 E C 1.963 178.552 176.600 -0.018 0.000 0.983 523 E CA 0.770 57.159 56.400 -0.019 0.000 0.818 523 E CB -0.043 29.635 29.700 -0.036 0.000 0.758 523 E HN 0.242 nan 8.360 nan 0.000 0.467 524 A N 1.727 124.541 122.820 -0.010 0.000 1.902 524 A HA -0.117 4.302 4.320 0.165 0.000 0.217 524 A C 2.424 180.015 177.584 0.012 0.000 1.181 524 A CA 1.615 53.651 52.037 -0.003 0.000 0.623 524 A CB -0.604 18.402 19.000 0.010 0.000 0.818 524 A HN 0.288 nan 8.150 nan 0.000 0.443 525 A N 0.481 123.310 122.820 0.016 0.000 1.883 525 A HA -0.226 4.193 4.320 0.165 0.000 0.217 525 A C 1.929 179.532 177.584 0.031 0.000 1.186 525 A CA 1.872 53.923 52.037 0.023 0.000 0.624 525 A CB -0.680 18.333 19.000 0.021 0.000 0.822 525 A HN 0.556 nan 8.150 nan 0.000 0.444 526 N N 0.520 119.237 118.700 0.028 0.000 2.120 526 N HA -0.120 4.719 4.740 0.165 0.000 0.188 526 N C 1.885 177.444 175.510 0.082 0.000 1.024 526 N CA 1.568 54.646 53.050 0.048 0.000 0.852 526 N CB -0.671 37.834 38.487 0.029 0.000 1.003 526 N HN 0.480 nan 8.380 nan 0.000 0.424 527 A N 1.377 124.223 122.820 0.044 0.000 1.908 527 A HA -0.095 4.324 4.320 0.165 0.000 0.218 527 A C 2.374 180.045 177.584 0.145 0.000 1.181 527 A CA 1.049 53.118 52.037 0.053 0.000 0.627 527 A CB -0.740 18.246 19.000 -0.022 0.000 0.818 527 A HN 0.231 nan 8.150 nan 0.000 0.445 528 L N -1.565 119.710 121.223 0.088 0.000 2.109 528 L HA -0.129 4.311 4.340 0.165 0.000 0.207 528 L C 2.871 179.788 176.870 0.078 0.000 1.086 528 L CA 1.175 56.058 54.840 0.072 0.000 0.760 528 L CB -0.446 41.630 42.059 0.028 0.000 0.910 528 L HN 0.351 nan 8.230 nan 0.000 0.437 529 R N -0.872 119.679 120.500 0.084 0.000 2.075 529 R HA -0.214 4.225 4.340 0.165 0.000 0.232 529 R C 2.129 178.479 176.300 0.084 0.000 1.126 529 R CA 1.891 58.029 56.100 0.062 0.000 0.963 529 R CB -0.467 29.868 30.300 0.058 0.000 0.858 529 R HN 0.391 nan 8.270 nan 0.000 0.435 530 W N 1.456 122.737 121.300 -0.033 0.000 2.335 530 W HA -0.212 4.547 4.660 0.165 0.000 0.311 530 W C 2.097 178.588 176.519 -0.046 0.000 1.213 530 W CA 1.854 59.178 57.345 -0.036 0.000 1.274 530 W CB -0.256 29.184 29.460 -0.035 0.000 1.148 530 W HN -0.078 nan 8.180 nan 0.000 0.498 531 S N 0.240 116.064 115.700 0.205 0.000 2.370 531 S HA -0.233 4.337 4.470 0.165 0.000 0.226 531 S C 1.792 176.271 174.600 -0.201 0.000 1.033 531 S CA 1.729 59.924 58.200 -0.009 0.000 1.011 531 S CB -0.845 62.435 63.200 0.134 0.000 0.852 531 S HN 0.187 nan 8.310 nan 0.000 0.457 532 V N 1.928 121.767 119.914 -0.125 0.000 2.295 532 V HA -0.195 4.024 4.120 0.165 0.000 0.246 532 V C 2.663 178.638 176.094 -0.199 0.000 1.049 532 V CA 1.683 63.905 62.300 -0.130 0.000 1.024 532 V CB -1.259 30.522 31.823 -0.070 0.000 0.648 532 V HN 0.542 nan 8.190 nan 0.000 0.447 533 A N 0.139 122.816 122.820 -0.238 0.000 1.883 533 A HA -0.292 4.127 4.320 0.165 0.000 0.217 533 A C 2.199 179.543 177.584 -0.400 0.000 1.186 533 A CA 2.249 54.120 52.037 -0.277 0.000 0.624 533 A CB -0.564 18.274 19.000 -0.271 0.000 0.822 533 A HN 0.578 nan 8.150 nan 0.000 0.444 534 E N -0.306 119.502 120.200 -0.655 0.000 2.150 534 E HA -0.184 4.265 4.350 0.165 0.000 0.193 534 E C 1.939 178.253 176.600 -0.476 0.000 0.985 534 E CA 1.562 57.543 56.400 -0.699 0.000 0.814 534 E CB -0.379 28.628 29.700 -1.155 0.000 0.752 534 E HN 0.628 nan 8.360 nan 0.000 0.466 535 M N 0.071 119.420 119.600 -0.418 0.000 2.099 535 M HA -0.170 4.410 4.480 0.165 0.000 0.262 535 M C 1.655 177.697 176.300 -0.431 0.000 1.067 535 M CA 1.924 56.964 55.300 -0.433 0.000 1.124 535 M CB -0.092 32.321 32.600 -0.311 0.000 1.353 535 M HN 0.075 nan 8.290 nan 0.000 0.410 536 E N -0.171 119.897 120.200 -0.220 0.000 2.150 536 E HA -0.211 4.238 4.350 0.165 0.000 0.193 536 E C 2.159 178.704 176.600 -0.091 0.000 0.985 536 E CA 0.763 57.127 56.400 -0.061 0.000 0.814 536 E CB -0.369 29.310 29.700 -0.035 0.000 0.752 536 E HN 0.461 nan 8.360 nan 0.000 0.466 537 R N 1.738 122.131 120.500 -0.179 0.000 2.096 537 R HA -0.104 4.336 4.340 0.165 0.000 0.235 537 R C 1.908 178.103 176.300 -0.176 0.000 1.127 537 R CA 1.293 57.297 56.100 -0.160 0.000 0.968 537 R CB -0.072 30.107 30.300 -0.202 0.000 0.861 537 R HN 0.125 nan 8.270 nan 0.000 0.440 538 R N -1.098 119.233 120.500 -0.282 0.000 2.115 538 R HA -0.078 4.361 4.340 0.165 0.000 0.226 538 R C 2.239 178.419 176.300 -0.202 0.000 1.100 538 R CA 1.321 57.221 56.100 -0.334 0.000 0.980 538 R CB -0.262 29.766 30.300 -0.453 0.000 0.875 538 R HN 0.379 nan 8.270 nan 0.000 0.445 539 Y N 0.517 120.744 120.300 -0.121 0.000 2.200 539 Y HA -0.168 4.481 4.550 0.165 0.000 0.290 539 Y C 2.530 178.398 175.900 -0.054 0.000 1.137 539 Y CA 0.797 58.850 58.100 -0.078 0.000 1.163 539 Y CB 0.076 38.495 38.460 -0.069 0.000 0.988 539 Y HN -0.004 nan 8.280 nan 0.000 0.518 540 R N -0.026 120.535 120.500 0.102 0.000 2.096 540 R HA -0.164 4.275 4.340 0.165 0.000 0.235 540 R C 2.208 178.540 176.300 0.053 0.000 1.127 540 R CA 1.136 57.270 56.100 0.056 0.000 0.968 540 R CB -0.399 29.915 30.300 0.022 0.000 0.861 540 R HN 0.362 nan 8.270 nan 0.000 0.440 541 L N 0.271 121.507 121.223 0.021 0.000 2.017 541 L HA -0.183 4.257 4.340 0.165 0.000 0.208 541 L C 2.479 179.428 176.870 0.132 0.000 1.073 541 L CA 1.441 56.308 54.840 0.045 0.000 0.745 541 L CB -0.179 41.823 42.059 -0.096 0.000 0.894 541 L HN 0.281 nan 8.230 nan 0.000 0.432 542 M N -1.201 118.462 119.600 0.106 0.000 2.159 542 M HA -0.178 4.401 4.480 0.165 0.000 0.263 542 M C 2.435 178.823 176.300 0.147 0.000 1.063 542 M CA 1.646 57.059 55.300 0.188 0.000 1.110 542 M CB -0.545 32.161 32.600 0.177 0.000 1.374 542 M HN 0.316 nan 8.290 nan 0.000 0.411 543 A N 0.830 123.716 122.820 0.109 0.000 1.845 543 A HA -0.079 4.340 4.320 0.165 0.000 0.215 543 A C 2.407 180.033 177.584 0.069 0.000 1.195 543 A CA 2.075 54.153 52.037 0.069 0.000 0.616 543 A CB -1.087 17.940 19.000 0.046 0.000 0.832 543 A HN 0.489 nan 8.150 nan 0.000 0.443 544 A N -1.414 121.452 122.820 0.077 0.000 2.024 544 A HA -0.110 4.309 4.320 0.165 0.000 0.220 544 A C 2.008 179.640 177.584 0.080 0.000 1.164 544 A CA 1.932 54.012 52.037 0.072 0.000 0.643 544 A CB -0.411 18.635 19.000 0.077 0.000 0.806 544 A HN 0.450 nan 8.150 nan 0.000 0.451 545 M N -1.723 117.944 119.600 0.113 0.000 2.502 545 M HA 0.157 4.737 4.480 0.165 0.000 0.243 545 M C 1.330 177.671 176.300 0.069 0.000 1.130 545 M CA 0.875 56.233 55.300 0.098 0.000 1.055 545 M CB -0.772 31.924 32.600 0.159 0.000 1.457 545 M HN 0.750 nan 8.290 nan 0.000 0.488 546 G N 1.849 110.692 108.800 0.071 0.000 2.256 546 G HA2 -0.165 3.895 3.960 0.165 0.000 0.272 546 G HA3 -0.165 3.895 3.960 0.165 0.000 0.272 546 G C -0.235 174.699 174.900 0.057 0.000 1.076 546 G CA 0.047 45.178 45.100 0.050 0.000 0.882 546 G HN 0.341 nan 8.290 nan 0.000 0.497 547 V N -0.795 119.172 119.914 0.089 0.000 2.864 547 V HA 0.555 4.774 4.120 0.165 0.000 0.314 547 V C 1.339 177.492 176.094 0.098 0.000 1.073 547 V CA -0.789 61.570 62.300 0.099 0.000 0.956 547 V CB 1.859 33.773 31.823 0.152 0.000 1.023 547 V HN 0.348 nan 8.190 nan 0.000 0.435 548 R N 1.449 122.000 120.500 0.085 0.000 2.237 548 R HA 0.210 4.649 4.340 0.165 0.000 0.195 548 R C -0.052 176.312 176.300 0.107 0.000 0.956 548 R CA 0.507 56.651 56.100 0.074 0.000 1.029 548 R CB 0.173 30.502 30.300 0.048 0.000 0.972 548 R HN 0.920 nan 8.270 nan 0.000 0.493 549 N N -2.183 116.591 118.700 0.123 0.000 3.277 549 N HA -0.010 4.830 4.740 0.165 0.000 0.278 549 N C 0.088 175.682 175.510 0.140 0.000 1.544 549 N CA -0.791 52.337 53.050 0.130 0.000 0.869 549 N CB 0.175 38.724 38.487 0.104 0.000 1.584 549 N HN -0.276 nan 8.380 nan 0.000 0.564 550 L N -0.281 121.004 121.223 0.104 0.000 2.042 550 L HA -0.019 4.420 4.340 0.165 0.000 0.210 550 L C 1.946 178.914 176.870 0.163 0.000 1.076 550 L CA 2.735 57.642 54.840 0.110 0.000 0.749 550 L CB -1.545 40.545 42.059 0.053 0.000 0.893 550 L HN 0.854 nan 8.230 nan 0.000 0.432 551 A N -0.225 122.667 122.820 0.120 0.000 1.908 551 A HA -0.146 4.273 4.320 0.165 0.000 0.218 551 A C 2.369 180.015 177.584 0.103 0.000 1.181 551 A CA 1.723 53.821 52.037 0.101 0.000 0.627 551 A CB -1.293 17.752 19.000 0.075 0.000 0.818 551 A HN 0.513 nan 8.150 nan 0.000 0.445 552 G N -1.314 107.552 108.800 0.109 0.000 2.421 552 G HA2 -0.213 3.846 3.960 0.165 0.000 0.216 552 G HA3 -0.213 3.846 3.960 0.165 0.000 0.216 552 G C 1.474 176.435 174.900 0.102 0.000 1.171 552 G CA 1.118 46.273 45.100 0.090 0.000 0.775 552 G HN 0.496 nan 8.290 nan 0.000 0.543 553 F N 1.927 121.892 119.950 0.025 0.000 2.069 553 F HA -0.144 4.482 4.527 0.165 0.000 0.298 553 F C 2.450 178.260 175.800 0.017 0.000 1.113 553 F CA 2.236 60.249 58.000 0.021 0.000 1.214 553 F CB -0.504 38.508 39.000 0.020 0.000 0.978 553 F HN 0.179 nan 8.300 nan 0.000 0.474 554 N N -0.408 118.412 118.700 0.201 0.000 2.272 554 N HA -0.177 4.663 4.740 0.165 0.000 0.185 554 N C 1.854 177.344 175.510 -0.034 0.000 1.014 554 N CA 0.787 53.888 53.050 0.084 0.000 0.870 554 N CB -0.106 38.474 38.487 0.154 0.000 0.975 554 N HN 0.342 nan 8.380 nan 0.000 0.433 555 R N 1.014 121.499 120.500 -0.024 0.000 2.062 555 R HA -0.069 4.370 4.340 0.165 0.000 0.231 555 R C 2.135 178.383 176.300 -0.087 0.000 1.136 555 R CA 1.113 57.191 56.100 -0.036 0.000 0.948 555 R CB -0.123 30.170 30.300 -0.013 0.000 0.845 555 R HN -0.010 nan 8.270 nan 0.000 0.430 556 K N 0.588 120.908 120.400 -0.134 0.000 2.020 556 K HA -0.158 4.262 4.320 0.165 0.000 0.212 556 K C 1.925 178.401 176.600 -0.207 0.000 1.050 556 K CA 1.477 57.662 56.287 -0.170 0.000 0.929 556 K CB -0.763 31.606 32.500 -0.219 0.000 0.714 556 K HN 0.056 nan 8.250 nan 0.000 0.443 557 V N 0.654 120.371 119.914 -0.328 0.000 2.490 557 V HA -0.243 3.976 4.120 0.165 0.000 0.250 557 V C 2.123 178.137 176.094 -0.133 0.000 1.061 557 V CA 2.108 64.249 62.300 -0.266 0.000 1.064 557 V CB -0.279 31.338 31.823 -0.344 0.000 0.670 557 V HN 0.389 nan 8.190 nan 0.000 0.461 558 K N -0.796 119.543 120.400 -0.102 0.000 2.116 558 K HA -0.123 4.297 4.320 0.165 0.000 0.203 558 K C 1.854 178.426 176.600 -0.047 0.000 1.052 558 K CA 1.482 57.737 56.287 -0.053 0.000 0.952 558 K CB -0.143 32.338 32.500 -0.031 0.000 0.729 558 K HN 0.516 nan 8.250 nan 0.000 0.446 559 D N 0.586 120.954 120.400 -0.055 0.000 2.117 559 D HA -0.122 4.618 4.640 0.165 0.000 0.198 559 D C 1.785 178.060 176.300 -0.042 0.000 0.982 559 D CA 1.276 55.251 54.000 -0.042 0.000 0.828 559 D CB -0.126 40.648 40.800 -0.043 0.000 0.967 559 D HN 0.302 nan 8.370 nan 0.000 0.464 560 A N 1.277 124.063 122.820 -0.056 0.000 1.908 560 A HA -0.226 4.193 4.320 0.165 0.000 0.218 560 A C 2.073 179.634 177.584 -0.039 0.000 1.181 560 A CA 1.532 53.539 52.037 -0.050 0.000 0.627 560 A CB -0.484 18.477 19.000 -0.065 0.000 0.818 560 A HN 0.228 nan 8.150 nan 0.000 0.445 561 E N -0.290 119.887 120.200 -0.040 0.000 2.028 561 E HA -0.187 4.262 4.350 0.165 0.000 0.191 561 E C 1.913 178.500 176.600 -0.021 0.000 0.988 561 E CA 1.273 57.656 56.400 -0.028 0.000 0.799 561 E CB -0.261 29.423 29.700 -0.025 0.000 0.755 561 E HN 0.726 nan 8.360 nan 0.000 0.447 562 E N 0.373 120.560 120.200 -0.021 0.000 2.333 562 E HA -0.129 4.320 4.350 0.165 0.000 0.198 562 E C 1.390 177.981 176.600 -0.015 0.000 1.007 562 E CA 0.681 57.072 56.400 -0.015 0.000 0.845 562 E CB 0.008 29.699 29.700 -0.015 0.000 0.766 562 E HN 0.158 nan 8.360 nan 0.000 0.507 563 A N 0.261 123.070 122.820 -0.018 0.000 2.379 563 A HA 0.362 4.781 4.320 0.165 0.000 0.236 563 A C 1.544 179.119 177.584 -0.015 0.000 1.272 563 A CA 0.471 52.498 52.037 -0.016 0.000 0.886 563 A CB -0.212 18.776 19.000 -0.019 0.000 0.962 563 A HN 0.262 nan 8.150 nan 0.000 0.504 564 G N -0.930 107.861 108.800 -0.015 0.000 2.168 564 G HA2 -0.237 3.822 3.960 0.165 0.000 0.257 564 G HA3 -0.237 3.822 3.960 0.165 0.000 0.257 564 G C 0.276 175.167 174.900 -0.015 0.000 0.997 564 G CA 0.793 45.885 45.100 -0.013 0.000 0.708 564 G HN 0.818 nan 8.290 nan 0.000 0.520 565 T N 2.330 116.873 114.554 -0.019 0.000 3.305 565 T HA 0.455 4.904 4.350 0.165 0.000 0.348 565 T C -2.423 172.261 174.700 -0.026 0.000 1.394 565 T CA -0.686 61.401 62.100 -0.020 0.000 1.549 565 T CB 2.547 71.404 68.868 -0.019 0.000 0.962 565 T HN 0.244 nan 8.240 nan 0.000 0.609 566 P HA 0.176 nan 4.420 nan 0.000 0.267 566 P C 0.001 177.281 177.300 -0.033 0.000 1.205 566 P CA -0.358 62.722 63.100 -0.032 0.000 0.765 566 P CB 0.972 32.657 31.700 -0.026 0.000 0.828 567 L N 2.307 123.503 121.223 -0.045 0.000 2.473 567 L HA 0.222 4.661 4.340 0.165 0.000 0.268 567 L C 1.336 178.194 176.870 -0.021 0.000 1.215 567 L CA 0.388 55.204 54.840 -0.040 0.000 0.823 567 L CB -0.065 41.950 42.059 -0.074 0.000 1.099 567 L HN 0.360 nan 8.230 nan 0.000 0.483 568 T N 0.247 114.798 114.554 -0.004 0.000 2.855 568 T HA 0.087 4.536 4.350 0.165 0.000 0.281 568 T C -0.443 174.283 174.700 0.043 0.000 1.007 568 T CA -0.515 61.589 62.100 0.005 0.000 1.009 568 T CB 1.149 70.019 68.868 0.003 0.000 0.983 568 T HN 0.505 nan 8.240 nan 0.000 0.455 569 D N 4.583 125.015 120.400 0.054 0.000 2.455 569 D HA -0.009 4.731 4.640 0.165 0.000 0.265 569 D C -1.069 175.316 176.300 0.141 0.000 1.284 569 D CA -1.312 52.755 54.000 0.112 0.000 0.944 569 D CB 1.095 41.966 40.800 0.118 0.000 1.121 569 D HN 0.244 nan 8.370 nan 0.000 0.525 570 P HA -0.073 nan 4.420 nan 0.000 0.239 570 P C 1.226 178.590 177.300 0.107 0.000 1.184 570 P CA 0.469 63.634 63.100 0.107 0.000 0.760 570 P CB 0.322 32.076 31.700 0.091 0.000 0.884 571 L N -2.313 118.985 121.223 0.124 0.000 2.590 571 L HA 0.240 4.679 4.340 0.165 0.000 0.227 571 L C 1.138 178.073 176.870 0.109 0.000 1.099 571 L CA -0.391 54.505 54.840 0.093 0.000 0.872 571 L CB -0.314 41.790 42.059 0.075 0.000 1.088 571 L HN -0.123 nan 8.230 nan 0.000 0.479 572 F N 2.514 122.476 119.950 0.021 0.000 2.502 572 F HA 0.147 4.773 4.527 0.165 0.000 0.371 572 F C 0.878 176.686 175.800 0.013 0.000 1.083 572 F CA -0.220 57.790 58.000 0.017 0.000 1.174 572 F CB 0.282 39.294 39.000 0.020 0.000 1.096 572 F HN -0.110 nan 8.300 nan 0.000 0.545 573 R N 7.323 127.410 120.500 -0.688 0.000 2.215 573 R HA 0.340 4.780 4.340 0.165 0.000 0.336 573 R C -0.349 175.467 176.300 -0.806 0.000 0.996 573 R CA -0.734 55.043 56.100 -0.539 0.000 0.847 573 R CB 0.560 30.688 30.300 -0.286 0.000 1.127 573 R HN 0.749 nan 8.270 nan 0.000 0.465 574 R N 2.976 123.171 120.500 -0.509 0.000 2.449 574 R HA -0.017 4.423 4.340 0.165 0.000 0.296 574 R C 0.254 176.451 176.300 -0.172 0.000 1.047 574 R CA 0.442 56.380 56.100 -0.270 0.000 1.018 574 R CB 0.773 31.080 30.300 0.012 0.000 0.962 574 R HN 0.743 nan 8.270 nan 0.000 0.428 575 E N 0.147 120.273 120.200 -0.124 0.000 2.508 575 E HA 0.048 4.497 4.350 0.165 0.000 0.217 575 E C -0.141 176.447 176.600 -0.020 0.000 0.896 575 E CA 0.051 56.408 56.400 -0.073 0.000 1.118 575 E CB 1.172 30.824 29.700 -0.081 0.000 1.133 575 E HN 0.337 nan 8.360 nan 0.000 0.526 576 S N 0.183 115.890 115.700 0.011 0.000 2.548 576 S HA 0.303 4.872 4.470 0.165 0.000 0.286 576 S C -2.298 172.330 174.600 0.047 0.000 1.098 576 S CA -1.826 56.392 58.200 0.030 0.000 0.930 576 S CB 1.348 64.571 63.200 0.040 0.000 1.070 576 S HN -0.262 nan 8.310 nan 0.000 0.480 577 P HA -0.085 nan 4.420 nan 0.000 0.218 577 P C 0.810 178.140 177.300 0.049 0.000 1.148 577 P CA 0.907 64.030 63.100 0.038 0.000 0.822 577 P CB 0.119 31.835 31.700 0.027 0.000 0.784 578 D N -0.646 119.784 120.400 0.051 0.000 2.117 578 D HA -0.106 4.634 4.640 0.165 0.000 0.197 578 D C 0.110 176.456 176.300 0.077 0.000 0.987 578 D CA 0.804 54.835 54.000 0.053 0.000 0.829 578 D CB -0.812 40.017 40.800 0.048 0.000 0.961 578 D HN 0.046 nan 8.370 nan 0.000 0.460 579 D N 1.219 121.694 120.400 0.124 0.000 2.525 579 D HA 0.044 4.783 4.640 0.165 0.000 0.235 579 D C -0.033 176.377 176.300 0.183 0.000 1.137 579 D CA 0.812 54.949 54.000 0.228 0.000 0.868 579 D CB 0.474 41.497 40.800 0.373 0.000 1.180 579 D HN 0.264 nan 8.370 nan 0.000 0.465 580 E N 1.658 121.889 120.200 0.052 0.000 2.263 580 E HA 0.297 4.747 4.350 0.165 0.000 0.268 580 E C -2.464 173.854 176.600 -0.469 0.000 0.884 580 E CA -1.936 54.413 56.400 -0.084 0.000 0.766 580 E CB 2.128 31.778 29.700 -0.084 0.000 1.196 580 E HN 0.064 nan 8.360 nan 0.000 0.416 581 P HA 0.031 nan 4.420 nan 0.000 0.263 581 P C -2.381 174.638 177.300 -0.468 0.000 1.195 581 P CA -0.684 62.061 63.100 -0.592 0.000 0.762 581 P CB -0.076 31.585 31.700 -0.065 0.000 0.799 582 P HA 0.072 nan 4.420 nan 0.000 0.275 582 P C -0.586 176.638 177.300 -0.127 0.000 1.228 582 P CA -0.326 62.613 63.100 -0.269 0.000 0.786 582 P CB 0.778 32.339 31.700 -0.232 0.000 0.927 583 Q N 2.431 122.182 119.800 -0.081 0.000 2.313 583 Q HA 0.194 4.633 4.340 0.165 0.000 0.266 583 Q C -0.359 175.637 176.000 -0.006 0.000 0.989 583 Q CA -0.361 55.419 55.803 -0.039 0.000 0.890 583 Q CB 0.226 28.943 28.738 -0.034 0.000 1.200 583 Q HN 0.419 nan 8.270 nan 0.000 0.396 584 L N 2.745 123.977 121.223 0.016 0.000 2.464 584 L HA 0.236 4.676 4.340 0.165 0.000 0.264 584 L C 0.216 177.120 176.870 0.056 0.000 1.199 584 L CA -0.045 54.836 54.840 0.068 0.000 0.818 584 L CB 0.957 43.064 42.059 0.079 0.000 1.102 584 L HN 0.829 nan 8.230 nan 0.000 0.473 585 S N -1.270 114.497 115.700 0.113 0.000 2.588 585 S HA 0.484 5.053 4.470 0.165 0.000 0.275 585 S C -0.486 174.221 174.600 0.177 0.000 1.130 585 S CA -0.889 57.367 58.200 0.092 0.000 0.855 585 S CB 1.587 64.827 63.200 0.066 0.000 1.116 585 S HN 0.652 nan 8.310 nan 0.000 0.472 586 T N 0.959 115.593 114.554 0.133 0.000 2.946 586 T HA 0.346 4.795 4.350 0.165 0.000 0.311 586 T C 0.175 174.987 174.700 0.186 0.000 1.063 586 T CA -0.438 61.776 62.100 0.190 0.000 1.139 586 T CB -0.460 68.472 68.868 0.108 0.000 0.994 586 T HN 0.576 nan 8.240 nan 0.000 0.547 587 L N 4.651 126.003 121.223 0.214 0.000 2.334 587 L HA 0.456 4.895 4.340 0.165 0.000 0.277 587 L C -1.734 175.172 176.870 0.059 0.000 1.075 587 L CA -2.467 52.418 54.840 0.075 0.000 0.804 587 L CB 1.265 43.280 42.059 -0.074 0.000 1.174 587 L HN 0.540 nan 8.230 nan 0.000 0.438 588 P HA 0.136 nan 4.420 nan 0.000 0.277 588 P C -0.632 176.695 177.300 0.046 0.000 1.240 588 P CA -0.410 62.715 63.100 0.042 0.000 0.798 588 P CB 0.969 32.687 31.700 0.030 0.000 0.979 589 T N 2.575 117.168 114.554 0.064 0.000 2.884 589 T HA 0.358 4.807 4.350 0.165 0.000 0.298 589 T C 0.494 175.252 174.700 0.098 0.000 0.998 589 T CA 0.117 62.274 62.100 0.095 0.000 1.124 589 T CB -0.120 68.810 68.868 0.103 0.000 0.931 589 T HN 0.218 nan 8.240 nan 0.000 0.531 590 I N 2.940 123.581 120.570 0.117 0.000 2.433 590 I HA 0.449 4.718 4.170 0.165 0.000 0.292 590 I C -0.588 175.613 176.117 0.140 0.000 1.001 590 I CA -0.989 60.379 61.300 0.114 0.000 1.119 590 I CB 1.878 39.952 38.000 0.123 0.000 1.289 590 I HN 0.248 nan 8.210 nan 0.000 0.438 591 V N 6.893 126.867 119.914 0.100 0.000 2.448 591 V HA 0.383 4.602 4.120 0.165 0.000 0.295 591 V C -0.172 175.952 176.094 0.050 0.000 1.025 591 V CA -0.730 61.625 62.300 0.091 0.000 0.859 591 V CB 2.101 33.952 31.823 0.046 0.000 0.988 591 V HN 0.382 nan 8.190 nan 0.000 0.431 592 V N 5.772 125.721 119.914 0.059 0.000 2.347 592 V HA 0.477 4.696 4.120 0.165 0.000 0.280 592 V C -0.110 175.987 176.094 0.004 0.000 1.021 592 V CA -0.557 61.758 62.300 0.024 0.000 0.847 592 V CB 1.736 33.580 31.823 0.035 0.000 0.990 592 V HN 0.746 nan 8.190 nan 0.000 0.444 593 V N 4.159 124.058 119.914 -0.025 0.000 2.409 593 V HA 0.745 4.965 4.120 0.165 0.000 0.291 593 V C -0.503 175.580 176.094 -0.019 0.000 1.020 593 V CA -0.553 61.729 62.300 -0.029 0.000 0.848 593 V CB 1.665 33.447 31.823 -0.067 0.000 0.990 593 V HN 0.448 nan 8.190 nan 0.000 0.430 594 V N 4.738 124.655 119.914 0.005 0.000 2.347 594 V HA 0.324 4.544 4.120 0.165 0.000 0.280 594 V C 1.039 177.181 176.094 0.081 0.000 1.021 594 V CA -0.040 62.288 62.300 0.046 0.000 0.847 594 V CB 1.010 32.878 31.823 0.075 0.000 0.990 594 V HN 1.040 nan 8.190 nan 0.000 0.444 595 D N 3.464 123.899 120.400 0.059 0.000 2.144 595 D HA -0.111 4.628 4.640 0.165 0.000 0.199 595 D C 0.725 177.076 176.300 0.086 0.000 0.984 595 D CA 1.353 55.388 54.000 0.057 0.000 0.834 595 D CB 0.506 41.327 40.800 0.034 0.000 0.955 595 D HN 0.665 nan 8.370 nan 0.000 0.465 596 E N -0.952 119.309 120.200 0.101 0.000 2.448 596 E HA 0.129 4.578 4.350 0.165 0.000 0.288 596 E C -0.550 176.120 176.600 0.117 0.000 0.936 596 E CA -0.490 55.960 56.400 0.084 0.000 0.809 596 E CB -0.201 29.510 29.700 0.018 0.000 1.408 596 E HN 0.112 nan 8.360 nan 0.000 0.393 597 F N 2.763 122.717 119.950 0.007 0.000 2.693 597 F HA 0.547 5.173 4.527 0.164 0.000 0.303 597 F C 1.318 177.121 175.800 0.005 0.000 1.097 597 F CA 0.189 58.191 58.000 0.005 0.000 1.330 597 F CB 0.234 39.237 39.000 0.006 0.000 1.067 597 F HN 0.398 nan 8.300 nan 0.000 0.565 598 A N 0.910 123.437 122.820 -0.488 0.000 1.972 598 A HA -0.147 4.272 4.320 0.165 0.000 0.219 598 A C 1.969 179.448 177.584 -0.175 0.000 1.169 598 A CA 1.931 53.716 52.037 -0.420 0.000 0.635 598 A CB -0.724 18.091 19.000 -0.309 0.000 0.810 598 A HN 0.440 nan 8.150 nan 0.000 0.446 599 D N -0.331 120.013 120.400 -0.093 0.000 2.097 599 D HA -0.136 4.603 4.640 0.165 0.000 0.197 599 D C 2.063 178.360 176.300 -0.006 0.000 0.984 599 D CA 1.315 55.293 54.000 -0.037 0.000 0.826 599 D CB -0.388 40.403 40.800 -0.016 0.000 0.973 599 D HN 0.439 nan 8.370 nan 0.000 0.460 600 M N 0.120 119.740 119.600 0.033 0.000 2.073 600 M HA -0.171 4.408 4.480 0.165 0.000 0.258 600 M C 2.119 178.454 176.300 0.057 0.000 1.070 600 M CA 1.260 56.599 55.300 0.065 0.000 1.103 600 M CB -0.214 32.462 32.600 0.127 0.000 1.321 600 M HN -0.005 nan 8.290 nan 0.000 0.405 601 M N -1.224 118.414 119.600 0.064 0.000 2.530 601 M HA -0.165 4.414 4.480 0.165 0.000 0.261 601 M C 1.710 178.015 176.300 0.008 0.000 1.067 601 M CA 1.407 56.737 55.300 0.049 0.000 1.071 601 M CB -0.851 31.766 32.600 0.027 0.000 1.405 601 M HN 0.325 nan 8.290 nan 0.000 0.478 602 M N -1.129 118.466 119.600 -0.008 0.000 2.800 602 M HA 0.114 4.693 4.480 0.165 0.000 0.257 602 M C 1.722 178.020 176.300 -0.003 0.000 1.309 602 M CA 0.783 56.075 55.300 -0.013 0.000 1.202 602 M CB -0.096 32.487 32.600 -0.028 0.000 1.273 602 M HN 0.002 nan 8.290 nan 0.000 0.528 603 I N -1.059 119.511 120.570 0.001 0.000 2.193 603 I HA -0.151 4.118 4.170 0.165 0.000 0.240 603 I C 2.121 178.243 176.117 0.009 0.000 1.084 603 I CA 1.163 62.465 61.300 0.004 0.000 1.365 603 I CB -0.655 37.348 38.000 0.005 0.000 1.064 603 I HN 0.005 nan 8.210 nan 0.000 0.410 604 V N -0.494 119.429 119.914 0.016 0.000 2.326 604 V HA 0.378 4.598 4.120 0.165 0.000 0.238 604 V C 1.461 177.566 176.094 0.018 0.000 1.038 604 V CA 1.338 63.648 62.300 0.017 0.000 1.032 604 V CB -0.976 30.861 31.823 0.024 0.000 0.675 604 V HN 0.636 nan 8.190 nan 0.000 0.467 605 G N -0.046 108.769 108.800 0.024 0.000 2.545 605 G HA2 -0.175 3.884 3.960 0.165 0.000 0.211 605 G HA3 -0.175 3.884 3.960 0.165 0.000 0.211 605 G C 0.566 175.483 174.900 0.028 0.000 1.167 605 G CA 0.131 45.245 45.100 0.023 0.000 1.151 605 G HN 0.083 nan 8.290 nan 0.000 0.581 606 K N 0.886 121.298 120.400 0.021 0.000 2.152 606 K HA -0.047 4.372 4.320 0.165 0.000 0.206 606 K C 2.394 179.005 176.600 0.018 0.000 1.048 606 K CA 1.764 58.063 56.287 0.020 0.000 0.933 606 K CB -0.400 32.108 32.500 0.013 0.000 0.721 606 K HN 0.570 nan 8.250 nan 0.000 0.447 607 K N 0.550 120.961 120.400 0.017 0.000 2.097 607 K HA -0.073 4.346 4.320 0.165 0.000 0.206 607 K C 2.141 178.751 176.600 0.017 0.000 1.049 607 K CA 0.971 57.267 56.287 0.014 0.000 0.933 607 K CB -0.113 32.396 32.500 0.014 0.000 0.717 607 K HN -0.108 nan 8.250 nan 0.000 0.442 608 V N 1.905 121.835 119.914 0.027 0.000 2.358 608 V HA -0.210 4.009 4.120 0.165 0.000 0.246 608 V C 2.033 178.145 176.094 0.030 0.000 1.047 608 V CA 1.645 63.965 62.300 0.035 0.000 1.035 608 V CB -0.379 31.480 31.823 0.060 0.000 0.658 608 V HN 0.324 nan 8.190 nan 0.000 0.452 609 E N 0.046 120.269 120.200 0.038 0.000 2.038 609 E HA -0.315 4.134 4.350 0.165 0.000 0.195 609 E C 2.227 178.829 176.600 0.004 0.000 1.000 609 E CA 1.669 58.087 56.400 0.031 0.000 0.803 609 E CB -0.215 29.506 29.700 0.035 0.000 0.750 609 E HN 0.722 nan 8.360 nan 0.000 0.448 610 E N 1.087 121.289 120.200 0.004 0.000 2.065 610 E HA -0.244 4.205 4.350 0.165 0.000 0.201 610 E C 2.265 178.855 176.600 -0.017 0.000 1.016 610 E CA 1.238 57.635 56.400 -0.006 0.000 0.818 610 E CB -0.139 29.560 29.700 -0.001 0.000 0.749 610 E HN 0.185 nan 8.360 nan 0.000 0.453 611 L N 0.613 121.827 121.223 -0.015 0.000 2.046 611 L HA -0.220 4.219 4.340 0.165 0.000 0.208 611 L C 2.643 179.483 176.870 -0.051 0.000 1.077 611 L CA 0.651 55.477 54.840 -0.025 0.000 0.747 611 L CB -0.435 41.618 42.059 -0.011 0.000 0.896 611 L HN 0.310 nan 8.230 nan 0.000 0.432 612 I N 0.333 120.867 120.570 -0.060 0.000 2.179 612 I HA -0.272 3.997 4.170 0.165 0.000 0.242 612 I C 2.854 178.897 176.117 -0.123 0.000 1.088 612 I CA 1.726 62.960 61.300 -0.110 0.000 1.357 612 I CB -1.450 36.477 38.000 -0.122 0.000 1.051 612 I HN 0.203 nan 8.210 nan 0.000 0.409 613 A N 0.378 123.151 122.820 -0.078 0.000 1.940 613 A HA -0.232 4.187 4.320 0.165 0.000 0.219 613 A C 2.545 180.089 177.584 -0.068 0.000 1.176 613 A CA 1.660 53.656 52.037 -0.067 0.000 0.631 613 A CB -0.628 18.352 19.000 -0.035 0.000 0.814 613 A HN 0.342 nan 8.150 nan 0.000 0.446 614 R N -0.535 119.929 120.500 -0.059 0.000 2.073 614 R HA -0.035 4.404 4.340 0.165 0.000 0.229 614 R C 1.934 178.197 176.300 -0.062 0.000 1.120 614 R CA 1.285 57.358 56.100 -0.045 0.000 0.967 614 R CB -0.229 30.051 30.300 -0.033 0.000 0.862 614 R HN 0.466 nan 8.270 nan 0.000 0.436 615 I N 0.948 121.457 120.570 -0.101 0.000 2.127 615 I HA -0.235 4.034 4.170 0.165 0.000 0.241 615 I C 2.538 178.518 176.117 -0.229 0.000 1.075 615 I CA 1.566 62.783 61.300 -0.138 0.000 1.334 615 I CB -1.466 36.433 38.000 -0.167 0.000 1.040 615 I HN 0.235 nan 8.210 nan 0.000 0.405 616 A N 0.553 123.163 122.820 -0.350 0.000 1.883 616 A HA -0.259 4.160 4.320 0.165 0.000 0.217 616 A C 2.271 179.803 177.584 -0.087 0.000 1.186 616 A CA 1.746 53.507 52.037 -0.459 0.000 0.624 616 A CB -0.763 18.058 19.000 -0.298 0.000 0.822 616 A HN 0.554 nan 8.150 nan 0.000 0.444 617 Q N -0.469 119.305 119.800 -0.043 0.000 2.084 617 Q HA -0.162 4.277 4.340 0.165 0.000 0.202 617 Q C 1.115 177.151 176.000 0.060 0.000 0.978 617 Q CA 1.684 57.498 55.803 0.017 0.000 0.844 617 Q CB -0.148 28.590 28.738 0.000 0.000 0.898 617 Q HN 0.864 nan 8.270 nan 0.000 0.426 618 K N -2.024 118.422 120.400 0.076 0.000 2.533 618 K HA 0.446 4.865 4.320 0.165 0.000 0.202 618 K C 0.977 177.700 176.600 0.205 0.000 1.096 618 K CA 0.396 56.768 56.287 0.142 0.000 1.056 618 K CB 0.876 33.458 32.500 0.136 0.000 0.890 618 K HN -0.023 nan 8.250 nan 0.000 0.552 619 A N 1.990 124.886 122.820 0.126 0.000 2.123 619 A HA -0.035 4.384 4.320 0.165 0.000 0.214 619 A C 2.227 179.763 177.584 -0.081 0.000 1.152 619 A CA 0.623 52.664 52.037 0.006 0.000 0.728 619 A CB -0.425 18.570 19.000 -0.008 0.000 0.814 619 A HN 0.380 nan 8.150 nan 0.000 0.464 620 R N 0.293 120.784 120.500 -0.015 0.000 2.115 620 R HA -0.230 4.209 4.340 0.165 0.000 0.239 620 R C 2.197 178.473 176.300 -0.040 0.000 1.133 620 R CA 2.116 58.147 56.100 -0.117 0.000 0.935 620 R CB -0.570 29.730 30.300 0.000 0.000 0.853 620 R HN 0.381 nan 8.270 nan 0.000 0.433 621 A N 0.523 123.397 122.820 0.090 0.000 1.940 621 A HA -0.113 4.306 4.320 0.165 0.000 0.219 621 A C 2.311 179.922 177.584 0.045 0.000 1.176 621 A CA 1.830 53.954 52.037 0.145 0.000 0.631 621 A CB -0.839 18.342 19.000 0.301 0.000 0.814 621 A HN 0.624 nan 8.150 nan 0.000 0.446 622 A N -1.583 121.150 122.820 -0.146 0.000 2.239 622 A HA 0.377 4.796 4.320 0.165 0.000 0.209 622 A C 1.803 179.244 177.584 -0.239 0.000 1.171 622 A CA 1.245 53.050 52.037 -0.385 0.000 0.768 622 A CB -1.200 17.361 19.000 -0.732 0.000 0.790 622 A HN 1.993 nan 8.150 nan 0.000 0.478 623 G N -0.943 107.755 108.800 -0.170 0.000 2.198 623 G HA2 -0.234 3.825 3.960 0.165 0.000 0.260 623 G HA3 -0.234 3.825 3.960 0.165 0.000 0.260 623 G C -0.032 174.762 174.900 -0.178 0.000 1.025 623 G CA 0.472 45.524 45.100 -0.081 0.000 0.769 623 G HN 0.518 nan 8.290 nan 0.000 0.507 624 I N 0.643 120.970 120.570 -0.405 0.000 2.362 624 I HA 0.481 4.750 4.170 0.165 0.000 0.289 624 I C -0.010 175.863 176.117 -0.405 0.000 0.994 624 I CA -0.965 60.188 61.300 -0.245 0.000 1.158 624 I CB 1.341 39.250 38.000 -0.152 0.000 1.315 624 I HN 0.150 nan 8.210 nan 0.000 0.451 625 H N 5.508 124.625 119.070 0.078 0.000 2.637 625 H HA 0.556 5.211 4.556 0.166 0.000 0.363 625 H C -1.096 174.344 175.328 0.187 0.000 1.131 625 H CA -0.765 55.352 56.048 0.114 0.000 1.183 625 H CB 1.872 31.610 29.762 -0.041 0.000 1.637 625 H HN 0.280 nan 8.280 nan 0.000 0.531 626 L N 2.982 124.504 121.223 0.498 0.000 2.309 626 L HA 0.439 4.878 4.340 0.165 0.000 0.282 626 L C -0.583 176.374 176.870 0.146 0.000 1.036 626 L CA -0.127 54.837 54.840 0.206 0.000 0.806 626 L CB 0.954 43.028 42.059 0.024 0.000 1.220 626 L HN 0.622 nan 8.230 nan 0.000 0.429 627 I N 5.104 125.706 120.570 0.053 0.000 2.448 627 I HA 0.337 4.607 4.170 0.165 0.000 0.281 627 I C -1.048 175.062 176.117 -0.012 0.000 1.027 627 I CA -0.341 60.980 61.300 0.035 0.000 1.111 627 I CB 1.209 39.228 38.000 0.031 0.000 1.236 627 I HN 0.296 nan 8.210 nan 0.000 0.452 628 L N 6.291 127.484 121.223 -0.051 0.000 2.305 628 L HA 0.778 5.217 4.340 0.165 0.000 0.284 628 L C 0.037 176.965 176.870 0.097 0.000 1.013 628 L CA -0.490 54.275 54.840 -0.125 0.000 0.819 628 L CB 1.689 43.396 42.059 -0.587 0.000 1.227 628 L HN 0.590 nan 8.230 nan 0.000 0.417 629 A N 2.175 125.130 122.820 0.224 0.000 2.350 629 A HA 0.830 5.250 4.320 0.165 0.000 0.324 629 A C -0.457 177.315 177.584 0.313 0.000 1.118 629 A CA -0.501 51.686 52.037 0.251 0.000 0.783 629 A CB 1.944 21.036 19.000 0.154 0.000 1.236 629 A HN 0.544 nan 8.150 nan 0.000 0.457 630 T N 0.054 114.740 114.554 0.220 0.000 2.933 630 T HA 0.342 4.791 4.350 0.165 0.000 0.305 630 T C 0.173 174.894 174.700 0.036 0.000 1.092 630 T CA -0.270 61.866 62.100 0.059 0.000 1.008 630 T CB 1.661 70.454 68.868 -0.125 0.000 1.102 630 T HN 0.731 nan 8.240 nan 0.000 0.469 631 Q N 2.575 122.370 119.800 -0.008 0.000 2.356 631 Q HA 0.234 4.673 4.340 0.165 0.000 0.205 631 Q C 0.218 176.206 176.000 -0.020 0.000 0.901 631 Q CA 0.167 55.969 55.803 -0.003 0.000 0.938 631 Q CB 0.337 29.068 28.738 -0.012 0.000 1.081 631 Q HN 0.500 nan 8.270 nan 0.000 0.517 632 R N 1.592 122.058 120.500 -0.056 0.000 2.860 632 R HA 0.294 4.733 4.340 0.165 0.000 0.282 632 R C -2.524 173.731 176.300 -0.075 0.000 1.408 632 R CA -1.732 54.329 56.100 -0.066 0.000 1.636 632 R CB 1.140 31.387 30.300 -0.088 0.000 1.187 632 R HN 0.059 nan 8.270 nan 0.000 0.611 633 P HA -0.042 nan 4.420 nan 0.000 0.244 633 P C -0.422 176.870 177.300 -0.014 0.000 1.723 633 P CA 0.320 63.414 63.100 -0.010 0.000 1.110 633 P CB 0.186 31.901 31.700 0.025 0.000 1.972 634 S N -0.545 115.134 115.700 -0.035 0.000 2.681 634 S HA 0.294 4.863 4.470 0.165 0.000 0.299 634 S C 1.104 175.697 174.600 -0.011 0.000 1.113 634 S CA -0.775 57.411 58.200 -0.024 0.000 1.013 634 S CB 1.160 64.338 63.200 -0.037 0.000 1.076 634 S HN -0.026 nan 8.310 nan 0.000 0.534 635 V N 1.114 121.027 119.914 -0.001 0.000 2.913 635 V HA -0.087 4.132 4.120 0.165 0.000 0.260 635 V C 1.473 177.572 176.094 0.009 0.000 1.098 635 V CA 1.703 64.009 62.300 0.010 0.000 1.121 635 V CB -0.962 30.866 31.823 0.009 0.000 0.714 635 V HN 0.807 nan 8.190 nan 0.000 0.487 636 D N -0.334 120.062 120.400 -0.007 0.000 2.277 636 D HA -0.042 4.697 4.640 0.165 0.000 0.208 636 D C 1.950 178.241 176.300 -0.015 0.000 0.962 636 D CA 0.855 54.849 54.000 -0.010 0.000 0.865 636 D CB 0.337 41.124 40.800 -0.022 0.000 0.939 636 D HN 0.372 nan 8.370 nan 0.000 0.510 637 V N 0.463 120.353 119.914 -0.040 0.000 2.627 637 V HA 0.043 4.262 4.120 0.165 0.000 0.239 637 V C 1.045 177.178 176.094 0.064 0.000 1.077 637 V CA 0.363 62.606 62.300 -0.094 0.000 1.103 637 V CB 0.598 32.246 31.823 -0.291 0.000 0.802 637 V HN 0.061 nan 8.190 nan 0.000 0.482 638 I N 3.384 124.003 120.570 0.081 0.000 2.243 638 I HA 0.178 4.447 4.170 0.165 0.000 0.289 638 I C 0.822 177.002 176.117 0.105 0.000 1.140 638 I CA 0.267 61.670 61.300 0.172 0.000 1.289 638 I CB -0.707 37.379 38.000 0.142 0.000 1.498 638 I HN 0.382 nan 8.210 nan 0.000 0.561 639 T N -0.119 114.498 114.554 0.104 0.000 2.868 639 T HA 0.296 4.745 4.350 0.165 0.000 0.292 639 T C 1.563 176.294 174.700 0.052 0.000 1.028 639 T CA -0.106 62.032 62.100 0.064 0.000 1.059 639 T CB 1.775 70.678 68.868 0.058 0.000 0.991 639 T HN 0.562 nan 8.240 nan 0.000 0.531 640 G N 0.197 109.018 108.800 0.035 0.000 2.448 640 G HA2 -0.093 3.966 3.960 0.165 0.000 0.219 640 G HA3 -0.093 3.966 3.960 0.165 0.000 0.219 640 G C 1.308 176.221 174.900 0.022 0.000 1.127 640 G CA 0.333 45.448 45.100 0.026 0.000 0.766 640 G HN 0.735 nan 8.290 nan 0.000 0.552 641 L N 0.225 121.461 121.223 0.022 0.000 2.027 641 L HA -0.051 4.388 4.340 0.165 0.000 0.206 641 L C 2.767 179.642 176.870 0.009 0.000 1.074 641 L CA 0.931 55.780 54.840 0.014 0.000 0.745 641 L CB -0.205 41.863 42.059 0.015 0.000 0.898 641 L HN 0.108 nan 8.230 nan 0.000 0.433 642 I N 0.204 120.786 120.570 0.020 0.000 2.142 642 I HA -0.322 3.947 4.170 0.165 0.000 0.240 642 I C 2.483 178.601 176.117 0.002 0.000 1.078 642 I CA 1.574 62.875 61.300 0.003 0.000 1.343 642 I CB -1.108 36.914 38.000 0.037 0.000 1.046 642 I HN 0.295 nan 8.210 nan 0.000 0.405 643 K N 0.823 121.238 120.400 0.025 0.000 2.097 643 K HA -0.111 4.308 4.320 0.165 0.000 0.206 643 K C 2.206 178.817 176.600 0.018 0.000 1.049 643 K CA 1.379 57.681 56.287 0.026 0.000 0.933 643 K CB -0.200 32.320 32.500 0.033 0.000 0.717 643 K HN 0.300 nan 8.250 nan 0.000 0.442 644 A N 1.726 124.554 122.820 0.013 0.000 1.948 644 A HA -0.209 4.210 4.320 0.165 0.000 0.220 644 A C 1.384 178.976 177.584 0.013 0.000 1.177 644 A CA 1.934 53.978 52.037 0.011 0.000 0.636 644 A CB -0.405 18.599 19.000 0.007 0.000 0.815 644 A HN 0.342 nan 8.150 nan 0.000 0.449 645 N N -1.397 117.308 118.700 0.009 0.000 2.214 645 N HA 0.345 5.184 4.740 0.165 0.000 0.214 645 N C -0.573 174.963 175.510 0.044 0.000 1.132 645 N CA 0.107 53.168 53.050 0.019 0.000 0.856 645 N CB 0.698 39.183 38.487 -0.004 0.000 1.020 645 N HN 0.389 nan 8.380 nan 0.000 0.509 646 I N 1.108 121.701 120.570 0.039 0.000 2.623 646 I HA 0.223 4.493 4.170 0.165 0.000 0.275 646 I C -1.781 174.370 176.117 0.056 0.000 1.108 646 I CA -1.477 59.864 61.300 0.069 0.000 1.120 646 I CB 2.085 40.110 38.000 0.041 0.000 1.249 646 I HN -0.123 nan 8.210 nan 0.000 0.500 647 P HA -0.033 nan 4.420 nan 0.000 0.222 647 P C 0.596 177.909 177.300 0.021 0.000 1.153 647 P CA 0.838 63.955 63.100 0.029 0.000 0.798 647 P CB 0.103 31.816 31.700 0.022 0.000 0.796 648 T N 3.234 117.816 114.554 0.048 0.000 2.779 648 T HA 0.256 4.705 4.350 0.165 0.000 0.296 648 T C 0.407 175.153 174.700 0.078 0.000 0.938 648 T CA -0.114 62.020 62.100 0.056 0.000 1.119 648 T CB 0.440 69.376 68.868 0.113 0.000 0.891 648 T HN 0.015 nan 8.240 nan 0.000 0.526 649 R N 2.901 123.434 120.500 0.056 0.000 2.795 649 R HA 0.637 5.076 4.340 0.165 0.000 0.275 649 R C -0.927 175.440 176.300 0.112 0.000 0.981 649 R CA -0.830 55.314 56.100 0.073 0.000 0.917 649 R CB 2.076 32.395 30.300 0.032 0.000 1.202 649 R HN 0.552 nan 8.270 nan 0.000 0.469 650 I N 1.096 121.718 120.570 0.086 0.000 2.512 650 I HA 0.411 4.680 4.170 0.165 0.000 0.287 650 I C -0.725 175.360 176.117 -0.055 0.000 1.069 650 I CA -0.748 60.558 61.300 0.009 0.000 1.056 650 I CB 2.204 40.185 38.000 -0.031 0.000 1.229 650 I HN 0.630 nan 8.210 nan 0.000 0.429 651 A N 6.736 129.482 122.820 -0.124 0.000 2.311 651 A HA 0.775 5.194 4.320 0.165 0.000 0.306 651 A C -0.913 176.567 177.584 -0.174 0.000 1.189 651 A CA -0.304 51.694 52.037 -0.066 0.000 0.791 651 A CB 0.479 19.475 19.000 -0.008 0.000 1.172 651 A HN 0.524 nan 8.150 nan 0.000 0.481 652 F N 0.397 120.376 119.950 0.049 0.000 2.251 652 F HA 0.333 4.957 4.527 0.162 0.000 0.302 652 F C 1.343 177.160 175.800 0.029 0.000 1.143 652 F CA 0.073 58.099 58.000 0.042 0.000 1.104 652 F CB 0.506 39.529 39.000 0.039 0.000 1.516 652 F HN 0.622 nan 8.300 nan 0.000 0.511 653 Q N 1.384 121.323 119.800 0.232 0.000 2.286 653 Q HA 0.319 4.759 4.340 0.165 0.000 0.290 653 Q C -1.038 175.018 176.000 0.092 0.000 1.049 653 Q CA -0.300 55.571 55.803 0.114 0.000 0.923 653 Q CB 0.614 29.394 28.738 0.071 0.000 1.183 653 Q HN 0.537 nan 8.270 nan 0.000 0.383 654 V N 0.632 120.582 119.914 0.060 0.000 3.046 654 V HA 0.405 4.624 4.120 0.165 0.000 0.316 654 V C 0.478 176.587 176.094 0.025 0.000 1.104 654 V CA -0.588 61.739 62.300 0.045 0.000 1.006 654 V CB 1.832 33.681 31.823 0.044 0.000 1.058 654 V HN 0.822 nan 8.190 nan 0.000 0.440 655 S N 1.053 116.763 115.700 0.017 0.000 2.453 655 S HA 0.116 4.686 4.470 0.165 0.000 0.231 655 S C 0.760 175.364 174.600 0.006 0.000 1.005 655 S CA 0.909 59.114 58.200 0.008 0.000 0.949 655 S CB -0.363 62.839 63.200 0.004 0.000 0.774 655 S HN 1.339 nan 8.310 nan 0.000 0.510 656 S N -0.684 115.021 115.700 0.008 0.000 2.615 656 S HA 0.474 5.043 4.470 0.165 0.000 0.269 656 S C -0.015 174.589 174.600 0.006 0.000 1.161 656 S CA -0.994 57.209 58.200 0.005 0.000 0.817 656 S CB 1.304 64.505 63.200 0.002 0.000 1.131 656 S HN -0.037 nan 8.310 nan 0.000 0.467 657 K N 0.120 120.522 120.400 0.002 0.000 2.147 657 K HA 0.042 4.461 4.320 0.165 0.000 0.205 657 K C 1.642 178.244 176.600 0.004 0.000 1.049 657 K CA 1.527 57.815 56.287 0.002 0.000 0.936 657 K CB -0.580 31.919 32.500 -0.002 0.000 0.722 657 K HN 0.563 nan 8.250 nan 0.000 0.446 658 I N 1.615 122.187 120.570 0.003 0.000 2.142 658 I HA -0.297 3.972 4.170 0.165 0.000 0.240 658 I C 1.721 177.842 176.117 0.008 0.000 1.078 658 I CA 1.400 62.703 61.300 0.004 0.000 1.343 658 I CB -0.252 37.749 38.000 0.003 0.000 1.046 658 I HN 0.074 nan 8.210 nan 0.000 0.405 659 D N -0.139 120.267 120.400 0.009 0.000 2.178 659 D HA -0.171 4.568 4.640 0.165 0.000 0.201 659 D C 2.320 178.632 176.300 0.020 0.000 0.980 659 D CA 1.294 55.303 54.000 0.014 0.000 0.842 659 D CB -0.212 40.597 40.800 0.014 0.000 0.948 659 D HN 0.187 nan 8.370 nan 0.000 0.472 660 S N -0.238 115.472 115.700 0.017 0.000 2.383 660 S HA -0.078 4.492 4.470 0.165 0.000 0.227 660 S C 1.868 176.476 174.600 0.014 0.000 1.026 660 S CA 0.679 58.889 58.200 0.017 0.000 0.981 660 S CB 0.135 63.342 63.200 0.011 0.000 0.818 660 S HN 0.157 nan 8.310 nan 0.000 0.472 661 R N 0.087 120.594 120.500 0.011 0.000 2.092 661 R HA -0.025 4.414 4.340 0.165 0.000 0.231 661 R C 2.377 178.687 176.300 0.016 0.000 1.119 661 R CA 1.737 57.843 56.100 0.010 0.000 0.970 661 R CB -0.969 29.335 30.300 0.007 0.000 0.864 661 R HN 0.395 nan 8.270 nan 0.000 0.440 662 T N 2.030 116.596 114.554 0.020 0.000 2.759 662 T HA -0.131 4.318 4.350 0.165 0.000 0.269 662 T C 1.932 176.656 174.700 0.040 0.000 1.042 662 T CA 1.680 63.797 62.100 0.028 0.000 1.140 662 T CB -0.177 68.707 68.868 0.027 0.000 0.864 662 T HN 0.403 nan 8.240 nan 0.000 0.455 663 I N -1.623 118.972 120.570 0.041 0.000 2.628 663 I HA 0.210 4.479 4.170 0.165 0.000 0.255 663 I C 1.764 177.903 176.117 0.036 0.000 1.119 663 I CA 1.063 62.395 61.300 0.053 0.000 1.448 663 I CB -0.317 37.721 38.000 0.062 0.000 1.133 663 I HN 0.099 nan 8.210 nan 0.000 0.438 664 L N 0.748 121.983 121.223 0.021 0.000 2.693 664 L HA 0.248 4.687 4.340 0.165 0.000 0.235 664 L C -0.075 176.795 176.870 0.001 0.000 1.127 664 L CA 0.027 54.870 54.840 0.005 0.000 0.914 664 L CB -0.159 41.897 42.059 -0.005 0.000 1.193 664 L HN 0.171 nan 8.230 nan 0.000 0.502 665 D N 1.265 121.669 120.400 0.007 0.000 2.911 665 D HA -0.240 4.499 4.640 0.165 0.000 0.227 665 D C 0.292 176.590 176.300 -0.002 0.000 1.164 665 D CA 1.061 55.063 54.000 0.004 0.000 0.782 665 D CB -0.622 40.180 40.800 0.002 0.000 1.094 665 D HN 0.571 nan 8.370 nan 0.000 0.425 666 Q N -1.028 118.771 119.800 -0.002 0.000 2.578 666 Q HA 0.511 4.951 4.340 0.165 0.000 0.284 666 Q C -0.601 175.396 176.000 -0.004 0.000 0.960 666 Q CA -0.475 55.324 55.803 -0.006 0.000 0.809 666 Q CB 1.361 30.091 28.738 -0.013 0.000 1.462 666 Q HN 0.073 nan 8.270 nan 0.000 0.392 667 G N -0.691 108.106 108.800 -0.005 0.000 2.528 667 G HA2 0.579 4.639 3.960 0.165 0.000 0.289 667 G HA3 0.579 4.639 3.960 0.165 0.000 0.289 667 G C 0.608 175.505 174.900 -0.005 0.000 1.192 667 G CA 0.229 45.327 45.100 -0.004 0.000 0.921 667 G HN 1.259 nan 8.290 nan 0.000 0.512 668 G N -1.403 107.395 108.800 -0.002 0.000 2.545 668 G HA2 0.080 4.139 3.960 0.165 0.000 0.195 668 G HA3 0.080 4.139 3.960 0.165 0.000 0.195 668 G C 1.383 176.285 174.900 0.004 0.000 1.009 668 G CA 0.867 45.966 45.100 -0.001 0.000 0.703 668 G HN 1.614 nan 8.290 nan 0.000 0.479 669 A N 1.169 123.993 122.820 0.007 0.000 2.168 669 A HA 0.249 4.668 4.320 0.165 0.000 0.215 669 A C 1.956 179.554 177.584 0.023 0.000 1.152 669 A CA 2.105 54.150 52.037 0.015 0.000 0.716 669 A CB -0.339 18.672 19.000 0.019 0.000 0.794 669 A HN 0.752 nan 8.150 nan 0.000 0.465 670 E N 0.377 120.587 120.200 0.016 0.000 2.435 670 E HA -0.140 4.310 4.350 0.165 0.000 0.195 670 E C 1.007 177.615 176.600 0.014 0.000 1.029 670 E CA 0.800 57.209 56.400 0.015 0.000 0.865 670 E CB -0.382 29.323 29.700 0.008 0.000 0.833 670 E HN 0.777 nan 8.360 nan 0.000 0.510 671 Q N 0.700 120.509 119.800 0.015 0.000 2.319 671 Q HA 0.301 4.740 4.340 0.165 0.000 0.202 671 Q C 0.523 176.541 176.000 0.030 0.000 0.896 671 Q CA -0.222 55.591 55.803 0.017 0.000 0.942 671 Q CB 0.599 29.344 28.738 0.012 0.000 1.083 671 Q HN 0.222 nan 8.270 nan 0.000 0.510 672 L N 0.526 121.771 121.223 0.037 0.000 2.472 672 L HA 0.042 4.481 4.340 0.165 0.000 0.260 672 L C 1.324 178.227 176.870 0.055 0.000 1.209 672 L CA -0.130 54.743 54.840 0.056 0.000 0.817 672 L CB 0.489 42.587 42.059 0.065 0.000 1.106 672 L HN 0.167 nan 8.230 nan 0.000 0.479 673 L N 0.875 122.143 121.223 0.075 0.000 2.209 673 L HA 0.200 4.639 4.340 0.165 0.000 0.207 673 L C 1.073 177.949 176.870 0.010 0.000 1.094 673 L CA 0.766 55.641 54.840 0.059 0.000 0.790 673 L CB -0.513 41.603 42.059 0.095 0.000 0.932 673 L HN 0.937 nan 8.230 nan 0.000 0.447 674 G N -1.583 107.237 108.800 0.035 0.000 2.549 674 G HA2 -0.172 3.887 3.960 0.165 0.000 0.404 674 G HA3 -0.172 3.887 3.960 0.165 0.000 0.404 674 G C -0.478 174.429 174.900 0.012 0.000 1.292 674 G CA -0.513 44.550 45.100 -0.061 0.000 0.935 674 G HN 0.292 nan 8.290 nan 0.000 0.512 675 H N -0.822 118.292 119.070 0.074 0.000 2.692 675 H HA -0.153 4.499 4.556 0.160 0.000 0.316 675 H C 2.041 177.441 175.328 0.121 0.000 1.176 675 H CA 2.931 59.014 56.048 0.058 0.000 1.142 675 H CB -1.530 28.244 29.762 0.020 0.000 1.475 675 H HN 2.727 nan 8.280 nan 0.000 0.423 676 G N -0.817 108.146 108.800 0.271 0.000 2.254 676 G HA2 -0.291 3.768 3.960 0.165 0.000 0.225 676 G HA3 -0.291 3.768 3.960 0.165 0.000 0.225 676 G C 0.100 175.273 174.900 0.455 0.000 1.003 676 G CA 0.216 45.547 45.100 0.385 0.000 0.622 676 G HN 0.610 nan 8.290 nan 0.000 0.507 677 D N 1.580 122.186 120.400 0.343 0.000 2.493 677 D HA 0.488 5.227 4.640 0.165 0.000 0.240 677 D C 0.842 177.242 176.300 0.167 0.000 1.142 677 D CA 1.063 55.220 54.000 0.262 0.000 0.872 677 D CB 0.129 41.062 40.800 0.220 0.000 1.173 677 D HN 0.808 nan 8.370 nan 0.000 0.467 678 M N 1.789 121.384 119.600 -0.009 0.000 2.644 678 M HA 0.455 5.034 4.480 0.165 0.000 0.273 678 M C -1.968 174.244 176.300 -0.147 0.000 1.253 678 M CA -0.969 54.199 55.300 -0.220 0.000 0.852 678 M CB 1.600 33.804 32.600 -0.660 0.000 1.708 678 M HN 0.107 nan 8.290 nan 0.000 0.471 679 L N 2.846 123.983 121.223 -0.142 0.000 2.319 679 L HA 0.508 4.948 4.340 0.165 0.000 0.281 679 L C -1.661 175.195 176.870 -0.023 0.000 1.005 679 L CA -0.800 54.002 54.840 -0.064 0.000 0.828 679 L CB 1.548 43.579 42.059 -0.047 0.000 1.227 679 L HN 0.708 nan 8.230 nan 0.000 0.415 680 Y N 5.211 125.436 120.300 -0.126 0.000 2.335 680 Y HA 0.454 5.102 4.550 0.163 0.000 0.339 680 Y C -1.006 174.858 175.900 -0.061 0.000 0.987 680 Y CA -0.963 57.077 58.100 -0.100 0.000 1.140 680 Y CB 1.340 39.748 38.460 -0.088 0.000 1.173 680 Y HN 0.454 nan 8.280 nan 0.000 0.486 681 L N 10.698 131.690 121.223 -0.384 0.000 2.313 681 L HA 0.513 4.952 4.340 0.165 0.000 0.273 681 L C -2.535 173.953 176.870 -0.637 0.000 1.028 681 L CA -2.152 52.424 54.840 -0.440 0.000 0.871 681 L CB 1.111 43.063 42.059 -0.179 0.000 1.242 681 L HN 0.521 nan 8.230 nan 0.000 0.434 682 P HA 0.264 nan 4.420 nan 0.000 0.274 682 P C -2.740 174.429 177.300 -0.218 0.000 1.256 682 P CA -1.592 61.173 63.100 -0.559 0.000 0.795 682 P CB 0.028 31.457 31.700 -0.451 0.000 1.038 683 P HA -0.036 nan 4.420 nan 0.000 0.269 683 P C 0.698 177.971 177.300 -0.045 0.000 1.215 683 P CA 0.878 63.954 63.100 -0.040 0.000 0.780 683 P CB -0.216 31.485 31.700 0.002 0.000 0.898 684 G N 1.184 109.964 108.800 -0.032 0.000 2.305 684 G HA2 -0.181 3.878 3.960 0.165 0.000 0.287 684 G HA3 -0.181 3.878 3.960 0.165 0.000 0.287 684 G C -0.138 174.737 174.900 -0.042 0.000 1.036 684 G CA 0.328 45.411 45.100 -0.028 0.000 0.887 684 G HN 0.748 nan 8.290 nan 0.000 0.505 685 T N -1.531 112.987 114.554 -0.062 0.000 2.916 685 T HA 0.609 5.059 4.350 0.165 0.000 0.298 685 T C 1.300 175.958 174.700 -0.070 0.000 1.031 685 T CA 0.243 62.298 62.100 -0.074 0.000 0.993 685 T CB 1.874 70.673 68.868 -0.116 0.000 1.045 685 T HN 0.680 nan 8.240 nan 0.000 0.454 686 G N 1.529 110.295 108.800 -0.056 0.000 2.545 686 G HA2 0.284 4.343 3.960 0.165 0.000 0.212 686 G HA3 0.284 4.343 3.960 0.165 0.000 0.212 686 G C 0.233 175.101 174.900 -0.053 0.000 1.144 686 G CA 0.077 45.148 45.100 -0.047 0.000 0.813 686 G HN 0.547 nan 8.290 nan 0.000 0.531 687 L N 2.367 123.553 121.223 -0.061 0.000 2.307 687 L HA 0.397 4.836 4.340 0.165 0.000 0.284 687 L C -2.094 174.724 176.870 -0.087 0.000 1.023 687 L CA -2.097 52.706 54.840 -0.061 0.000 0.810 687 L CB 2.246 44.277 42.059 -0.046 0.000 1.231 687 L HN -0.022 nan 8.230 nan 0.000 0.423 688 P HA 0.282 nan 4.420 nan 0.000 0.277 688 P C -0.938 176.318 177.300 -0.073 0.000 1.240 688 P CA -0.397 62.640 63.100 -0.105 0.000 0.798 688 P CB 1.481 33.134 31.700 -0.077 0.000 0.979 689 I N -1.531 119.002 120.570 -0.061 0.000 2.460 689 I HA 0.594 4.863 4.170 0.165 0.000 0.298 689 I C 0.154 176.263 176.117 -0.013 0.000 0.989 689 I CA -1.466 59.820 61.300 -0.023 0.000 1.173 689 I CB 2.023 40.030 38.000 0.012 0.000 1.338 689 I HN 0.187 nan 8.210 nan 0.000 0.456 690 R N 4.489 124.960 120.500 -0.049 0.000 2.340 690 R HA 0.639 5.078 4.340 0.165 0.000 0.300 690 R C -1.445 174.748 176.300 -0.177 0.000 1.069 690 R CA -0.308 55.731 56.100 -0.100 0.000 0.984 690 R CB 1.094 31.333 30.300 -0.102 0.000 1.003 690 R HN 0.698 nan 8.270 nan 0.000 0.459 691 V N 4.601 124.394 119.914 -0.202 0.000 2.638 691 V HA 0.243 4.462 4.120 0.165 0.000 0.306 691 V C -0.777 175.184 176.094 -0.223 0.000 1.052 691 V CA -0.954 61.221 62.300 -0.209 0.000 0.885 691 V CB 1.861 33.639 31.823 -0.074 0.000 0.999 691 V HN 0.805 nan 8.190 nan 0.000 0.424 692 H N 3.062 122.191 119.070 0.097 0.000 2.820 692 H HA 0.337 4.994 4.556 0.168 0.000 0.278 692 H C 0.810 176.210 175.328 0.120 0.000 1.142 692 H CA -0.101 56.014 56.048 0.111 0.000 1.346 692 H CB 1.129 30.957 29.762 0.110 0.000 1.438 692 H HN 0.869 nan 8.280 nan 0.000 0.473 693 G N 2.065 111.013 108.800 0.245 0.000 2.368 693 G HA2 0.168 4.228 3.960 0.165 0.000 0.233 693 G HA3 0.168 4.228 3.960 0.165 0.000 0.233 693 G C 0.294 175.313 174.900 0.200 0.000 1.267 693 G CA -0.101 45.143 45.100 0.240 0.000 0.873 693 G HN 0.761 nan 8.290 nan 0.000 0.539 694 A N 2.108 125.024 122.820 0.160 0.000 2.401 694 A HA 0.512 4.931 4.320 0.165 0.000 0.259 694 A C -0.300 177.369 177.584 0.142 0.000 1.103 694 A CA -0.480 51.648 52.037 0.152 0.000 0.789 694 A CB 0.348 19.491 19.000 0.238 0.000 1.035 694 A HN 0.828 nan 8.150 nan 0.000 0.491 695 F N 3.599 123.565 119.950 0.025 0.000 2.420 695 F HA 0.499 5.127 4.527 0.168 0.000 0.352 695 F C -0.171 175.609 175.800 -0.034 0.000 1.108 695 F CA -0.447 57.546 58.000 -0.012 0.000 1.162 695 F CB 1.147 40.145 39.000 -0.003 0.000 1.118 695 F HN 0.352 nan 8.300 nan 0.000 0.510 696 V N 7.199 126.475 119.914 -1.063 0.000 2.525 696 V HA 0.473 4.692 4.120 0.165 0.000 0.299 696 V C -0.699 174.742 176.094 -1.089 0.000 1.034 696 V CA -0.306 61.426 62.300 -0.945 0.000 0.863 696 V CB 1.758 33.150 31.823 -0.719 0.000 0.999 696 V HN 0.993 nan 8.190 nan 0.000 0.423 697 S N 3.511 118.663 115.700 -0.915 0.000 2.592 697 S HA 0.270 4.839 4.470 0.165 0.000 0.271 697 S C 0.698 175.176 174.600 -0.203 0.000 1.326 697 S CA -0.299 57.648 58.200 -0.422 0.000 1.024 697 S CB 1.260 64.407 63.200 -0.089 0.000 0.921 697 S HN 0.746 nan 8.310 nan 0.000 0.527 698 D N 1.025 121.365 120.400 -0.100 0.000 2.182 698 D HA -0.120 4.619 4.640 0.165 0.000 0.201 698 D C 1.346 177.619 176.300 -0.046 0.000 0.986 698 D CA 1.633 55.587 54.000 -0.076 0.000 0.847 698 D CB -0.424 40.348 40.800 -0.047 0.000 0.942 698 D HN 0.877 nan 8.370 nan 0.000 0.467 699 D N 0.210 120.597 120.400 -0.021 0.000 2.144 699 D HA -0.108 4.632 4.640 0.165 0.000 0.200 699 D C 1.734 178.064 176.300 0.049 0.000 0.978 699 D CA 0.858 54.873 54.000 0.025 0.000 0.833 699 D CB 0.203 41.018 40.800 0.025 0.000 0.961 699 D HN 0.162 nan 8.370 nan 0.000 0.470 700 E N -0.515 119.685 120.200 0.000 0.000 2.106 700 E HA -0.119 4.330 4.350 0.165 0.000 0.192 700 E C 2.236 178.846 176.600 0.016 0.000 0.984 700 E CA 0.606 57.019 56.400 0.021 0.000 0.806 700 E CB 0.181 29.879 29.700 -0.003 0.000 0.750 700 E HN 0.174 nan 8.360 nan 0.000 0.458 701 V N 0.770 120.659 119.914 -0.041 0.000 2.407 701 V HA -0.270 3.950 4.120 0.165 0.000 0.248 701 V C 2.221 178.249 176.094 -0.110 0.000 1.055 701 V CA 2.201 64.443 62.300 -0.096 0.000 1.049 701 V CB -0.541 31.171 31.823 -0.185 0.000 0.662 701 V HN 0.344 nan 8.190 nan 0.000 0.455 702 H N 0.660 119.649 119.070 -0.135 0.000 2.353 702 H HA -0.121 4.534 4.556 0.165 0.000 0.300 702 H C 2.444 177.733 175.328 -0.064 0.000 1.090 702 H CA 2.015 57.996 56.048 -0.112 0.000 1.327 702 H CB -0.040 29.674 29.762 -0.080 0.000 1.383 702 H HN 0.319 nan 8.280 nan 0.000 0.508 703 R N -0.445 119.992 120.500 -0.105 0.000 2.070 703 R HA -0.089 4.350 4.340 0.165 0.000 0.233 703 R C 2.491 178.713 176.300 -0.131 0.000 1.137 703 R CA 1.546 57.571 56.100 -0.125 0.000 0.945 703 R CB -0.499 29.802 30.300 0.001 0.000 0.845 703 R HN 0.189 nan 8.270 nan 0.000 0.430 704 V N 0.741 120.609 119.914 -0.078 0.000 2.392 704 V HA -0.221 3.998 4.120 0.165 0.000 0.249 704 V C 2.352 178.410 176.094 -0.060 0.000 1.059 704 V CA 1.590 63.825 62.300 -0.109 0.000 1.051 704 V CB -0.361 31.379 31.823 -0.137 0.000 0.658 704 V HN 0.152 nan 8.190 nan 0.000 0.455 705 V N -0.331 119.534 119.914 -0.081 0.000 2.295 705 V HA -0.208 4.012 4.120 0.165 0.000 0.246 705 V C 2.625 178.695 176.094 -0.040 0.000 1.049 705 V CA 1.871 64.151 62.300 -0.034 0.000 1.024 705 V CB -0.572 31.162 31.823 -0.148 0.000 0.648 705 V HN 0.542 nan 8.190 nan 0.000 0.447 706 E N 0.254 120.342 120.200 -0.187 0.000 2.110 706 E HA -0.165 4.284 4.350 0.165 0.000 0.193 706 E C 2.341 178.887 176.600 -0.091 0.000 0.988 706 E CA 1.456 57.756 56.400 -0.167 0.000 0.804 706 E CB -0.511 29.019 29.700 -0.282 0.000 0.745 706 E HN 0.576 nan 8.360 nan 0.000 0.458 707 A N -0.192 122.556 122.820 -0.120 0.000 1.972 707 A HA -0.152 4.267 4.320 0.165 0.000 0.219 707 A C 2.009 179.477 177.584 -0.193 0.000 1.169 707 A CA 1.021 52.954 52.037 -0.174 0.000 0.635 707 A CB -0.898 17.955 19.000 -0.245 0.000 0.810 707 A HN 0.329 nan 8.150 nan 0.000 0.446 708 W N -0.170 121.098 121.300 -0.054 0.000 2.523 708 W HA 0.049 4.808 4.660 0.164 0.000 0.278 708 W C 2.045 178.566 176.519 0.003 0.000 1.236 708 W CA 0.942 58.284 57.345 -0.005 0.000 1.306 708 W CB 0.197 29.668 29.460 0.018 0.000 1.101 708 W HN 0.169 nan 8.180 nan 0.000 0.577 709 K N 0.241 120.771 120.400 0.217 0.000 2.442 709 K HA -0.059 4.361 4.320 0.165 0.000 0.198 709 K C 1.527 178.173 176.600 0.076 0.000 1.042 709 K CA 0.650 57.013 56.287 0.126 0.000 0.958 709 K CB -0.174 32.364 32.500 0.062 0.000 0.766 709 K HN 0.272 nan 8.250 nan 0.000 0.474 710 L N -0.273 120.980 121.223 0.050 0.000 2.416 710 L HA 0.040 4.480 4.340 0.165 0.000 0.216 710 L C 1.880 178.765 176.870 0.024 0.000 1.098 710 L CA 0.493 55.340 54.840 0.012 0.000 0.840 710 L CB 0.068 42.109 42.059 -0.029 0.000 0.981 710 L HN 0.066 nan 8.230 nan 0.000 0.462 711 R N -0.125 120.412 120.500 0.061 0.000 2.276 711 R HA 0.205 4.645 4.340 0.165 0.000 0.196 711 R C 0.441 176.839 176.300 0.164 0.000 0.961 711 R CA 0.359 56.510 56.100 0.086 0.000 1.024 711 R CB 0.501 30.816 30.300 0.024 0.000 0.940 711 R HN 0.244 nan 8.270 nan 0.000 0.480 712 G N -0.267 108.635 108.800 0.171 0.000 2.655 712 G HA2 0.520 4.579 3.960 0.165 0.000 0.296 712 G HA3 0.520 4.579 3.960 0.165 0.000 0.296 712 G C -1.584 173.354 174.900 0.062 0.000 1.485 712 G CA -0.543 44.625 45.100 0.113 0.000 0.869 712 G HN 0.131 nan 8.290 nan 0.000 0.540 713 A N 2.144 124.969 122.820 0.008 0.000 2.304 713 A HA 0.908 5.328 4.320 0.165 0.000 0.271 713 A C -1.795 175.738 177.584 -0.085 0.000 1.091 713 A CA -1.251 50.764 52.037 -0.036 0.000 0.812 713 A CB 0.243 19.213 19.000 -0.050 0.000 1.056 713 A HN 0.572 nan 8.150 nan 0.000 0.489 714 P HA 0.137 nan 4.420 nan 0.000 0.269 714 P C -1.040 176.079 177.300 -0.302 0.000 1.209 714 P CA 0.296 63.209 63.100 -0.313 0.000 0.776 714 P CB 0.751 32.073 31.700 -0.629 0.000 0.876 715 D N 1.622 121.894 120.400 -0.213 0.000 2.739 715 D HA 0.179 4.918 4.640 0.165 0.000 0.335 715 D C -0.511 175.818 176.300 0.049 0.000 1.216 715 D CA -0.563 53.381 54.000 -0.092 0.000 0.808 715 D CB -0.610 40.161 40.800 -0.047 0.000 1.121 715 D HN 0.242 nan 8.370 nan 0.000 0.499 716 Y N 0.383 120.649 120.300 -0.056 0.000 2.397 716 Y HA 0.244 4.893 4.550 0.165 0.000 0.335 716 Y C 1.081 176.931 175.900 -0.084 0.000 1.213 716 Y CA -0.595 57.457 58.100 -0.081 0.000 1.391 716 Y CB 1.239 39.657 38.460 -0.070 0.000 1.293 716 Y HN 0.041 nan 8.280 nan 0.000 0.557 717 I N 2.680 123.271 120.570 0.035 0.000 2.412 717 I HA 0.069 4.338 4.170 0.165 0.000 0.279 717 I C 0.115 176.188 176.117 -0.073 0.000 1.063 717 I CA -0.179 61.100 61.300 -0.034 0.000 1.193 717 I CB 0.885 38.825 38.000 -0.100 0.000 1.370 717 I HN 0.641 nan 8.210 nan 0.000 0.479 718 E N 4.992 125.183 120.200 -0.014 0.000 2.323 718 E HA -0.084 4.365 4.350 0.165 0.000 0.313 718 E C -0.010 176.576 176.600 -0.023 0.000 1.236 718 E CA 0.317 56.702 56.400 -0.025 0.000 1.333 718 E CB 0.177 29.882 29.700 0.009 0.000 1.138 718 E HN 0.608 nan 8.360 nan 0.000 0.492 719 D N 1.469 121.836 120.400 -0.055 0.000 2.059 719 D HA 0.013 4.752 4.640 0.165 0.000 0.398 719 D C 1.324 177.603 176.300 -0.035 0.000 1.003 719 D CA -0.029 53.970 54.000 -0.001 0.000 0.916 719 D CB -0.232 40.608 40.800 0.066 0.000 1.647 719 D HN 0.370 nan 8.370 nan 0.000 0.529 720 I N 0.981 121.410 120.570 -0.236 0.000 2.179 720 I HA -0.180 4.089 4.170 0.165 0.000 0.242 720 I C 2.082 178.091 176.117 -0.180 0.000 1.088 720 I CA 1.064 62.098 61.300 -0.444 0.000 1.357 720 I CB -0.039 37.457 38.000 -0.841 0.000 1.051 720 I HN 0.064 nan 8.210 nan 0.000 0.409 721 L N -0.107 121.022 121.223 -0.156 0.000 2.375 721 L HA 0.076 4.515 4.340 0.165 0.000 0.215 721 L C 2.738 179.583 176.870 -0.041 0.000 1.108 721 L CA 0.432 55.216 54.840 -0.093 0.000 0.830 721 L CB -0.577 41.415 42.059 -0.111 0.000 0.959 721 L HN 0.163 nan 8.230 nan 0.000 0.457 722 A N 0.448 123.250 122.820 -0.030 0.000 1.865 722 A HA 0.175 4.594 4.320 0.165 0.000 0.217 722 A C 1.258 178.852 177.584 0.015 0.000 1.191 722 A CA 1.788 53.824 52.037 -0.003 0.000 0.623 722 A CB -0.541 18.464 19.000 0.008 0.000 0.826 722 A HN 0.438 nan 8.150 nan 0.000 0.444 723 G N 0.000 108.821 108.800 0.036 0.000 5.446 723 G HA2 0.000 4.059 3.960 0.165 0.000 0.244 723 G HA3 0.000 4.059 3.960 0.165 0.000 0.244 723 G CA 0.000 nan 45.100 nan 0.000 0.502 723 G HN 0.000 nan 8.290 nan 0.000 0.925