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 2iuu_1_F 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 DYIEDILA 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 0.000 176.726 176.870 -0.241 0.000 1.165 315 L CA 0.000 54.695 54.840 -0.242 0.000 0.813 315 L CB 0.000 42.075 42.059 0.026 0.000 0.961 316 P HA 0.108 nan 4.420 nan 0.000 0.264 316 P C -2.704 174.649 177.300 0.089 0.000 1.179 316 P CA -0.501 62.496 63.100 -0.173 0.000 0.763 316 P CB -0.431 31.108 31.700 -0.270 0.000 0.806 317 P HA 0.199 nan 4.420 nan 0.000 0.285 317 P C 0.978 178.220 177.300 -0.095 0.000 1.259 317 P CA -0.441 62.648 63.100 -0.018 0.000 0.794 317 P CB 1.178 32.858 31.700 -0.032 0.000 0.940 318 L N 1.603 122.652 121.223 -0.290 0.000 2.549 318 L HA -0.132 4.225 4.340 0.029 0.000 0.230 318 L C 2.037 178.761 176.870 -0.244 0.000 1.162 318 L CA 0.923 55.459 54.840 -0.506 0.000 0.834 318 L CB -0.826 40.966 42.059 -0.445 0.000 0.947 318 L HN 0.383 nan 8.230 nan 0.000 0.452 319 S N 0.172 115.799 115.700 -0.122 0.000 2.447 319 S HA -0.080 4.408 4.470 0.029 0.000 0.233 319 S C 1.845 176.436 174.600 -0.015 0.000 1.006 319 S CA 0.857 59.023 58.200 -0.058 0.000 0.957 319 S CB -0.174 63.005 63.200 -0.036 0.000 0.773 319 S HN 0.391 nan 8.310 nan 0.000 0.507 320 L N 0.820 122.057 121.223 0.023 0.000 2.465 320 L HA 0.097 4.455 4.340 0.029 0.000 0.224 320 L C 0.406 177.336 176.870 0.100 0.000 1.145 320 L CA 0.508 55.401 54.840 0.088 0.000 0.834 320 L CB -0.394 41.772 42.059 0.179 0.000 0.944 320 L HN 0.225 nan 8.230 nan 0.000 0.451 321 L N 0.184 121.439 121.223 0.054 0.000 2.305 321 L HA 0.175 4.532 4.340 0.029 0.000 0.281 321 L C -0.124 176.772 176.870 0.043 0.000 1.085 321 L CA -0.814 54.063 54.840 0.062 0.000 0.813 321 L CB 0.602 42.652 42.059 -0.015 0.000 1.157 321 L HN 0.004 nan 8.230 nan 0.000 0.436 322 D N 3.600 124.046 120.400 0.075 0.000 2.478 322 D HA 0.085 4.743 4.640 0.029 0.000 0.234 322 D C -2.149 174.183 176.300 0.054 0.000 1.154 322 D CA -0.601 53.441 54.000 0.069 0.000 0.874 322 D CB 0.317 41.177 40.800 0.100 0.000 1.198 322 D HN 0.239 nan 8.370 nan 0.000 0.455 323 P HA 0.191 nan 4.420 nan 0.000 0.274 323 P C -0.906 176.420 177.300 0.044 0.000 1.237 323 P CA -0.485 62.633 63.100 0.029 0.000 0.793 323 P CB 0.561 32.273 31.700 0.020 0.000 0.977 324 A N 2.161 125.005 122.820 0.040 0.000 2.505 324 A HA 0.055 4.393 4.320 0.029 0.000 0.271 324 A C 0.293 177.903 177.584 0.043 0.000 1.112 324 A CA -0.024 52.045 52.037 0.053 0.000 0.781 324 A CB -0.858 18.176 19.000 0.056 0.000 1.059 324 A HN 0.523 nan 8.150 nan 0.000 0.508 325 E N 1.510 121.737 120.200 0.045 0.000 2.418 325 E HA 0.163 4.531 4.350 0.029 0.000 0.261 325 E C -0.162 176.454 176.600 0.025 0.000 1.070 325 E CA -0.453 55.964 56.400 0.029 0.000 0.931 325 E CB 0.501 30.213 29.700 0.021 0.000 0.954 325 E HN 0.443 nan 8.360 nan 0.000 0.439 326 V N 3.308 123.232 119.914 0.016 0.000 2.536 326 V HA -0.157 3.980 4.120 0.029 0.000 0.287 326 V C 0.723 176.825 176.094 0.015 0.000 0.979 326 V CA 0.664 62.971 62.300 0.012 0.000 1.161 326 V CB -1.258 30.567 31.823 0.004 0.000 0.915 326 V HN 0.591 nan 8.190 nan 0.000 0.467 327 K N 4.374 124.787 120.400 0.023 0.000 2.034 327 K HA 0.081 4.419 4.320 0.029 0.000 0.225 327 K C 0.329 176.940 176.600 0.019 0.000 1.190 327 K CA 0.147 56.451 56.287 0.029 0.000 1.152 327 K CB -0.079 32.445 32.500 0.039 0.000 1.300 327 K HN 0.690 nan 8.250 nan 0.000 0.268 328 Q N 3.883 123.687 119.800 0.008 0.000 2.837 328 Q HA -0.030 4.328 4.340 0.029 0.000 0.235 328 Q C 0.065 176.056 176.000 -0.015 0.000 1.348 328 Q CA -0.365 55.432 55.803 -0.011 0.000 0.990 328 Q CB 0.321 29.045 28.738 -0.023 0.000 1.570 328 Q HN 0.612 nan 8.270 nan 0.000 0.575 329 K N 0.123 120.529 120.400 0.010 0.000 3.283 329 K HA 0.344 4.681 4.320 0.029 0.000 0.249 329 K C -0.393 176.203 176.600 -0.006 0.000 1.008 329 K CA 0.559 56.878 56.287 0.053 0.000 1.687 329 K CB -0.851 31.722 32.500 0.121 0.000 2.788 329 K HN 0.516 nan 8.250 nan 0.000 0.849 330 S N -0.763 115.006 115.700 0.116 0.000 3.162 330 S HA -0.183 4.304 4.470 0.029 0.000 0.840 330 S C -1.173 173.440 174.600 0.021 0.000 0.985 330 S CA 0.119 58.383 58.200 0.105 0.000 1.295 330 S CB -2.531 60.683 63.200 0.023 0.000 1.006 330 S HN 0.423 nan 8.310 nan 0.000 0.370 331 Y N 2.636 122.933 120.300 -0.005 0.000 2.402 331 Y HA 0.536 5.104 4.550 0.029 0.000 0.332 331 Y C 1.095 176.993 175.900 -0.003 0.000 0.960 331 Y CA -0.462 57.639 58.100 0.002 0.000 1.228 331 Y CB 1.507 39.970 38.460 0.005 0.000 1.120 331 Y HN 1.027 nan 8.280 nan 0.000 0.491 332 S N 3.306 119.051 115.700 0.074 0.000 2.599 332 S HA -0.062 4.426 4.470 0.029 0.000 0.303 332 S C -1.864 172.776 174.600 0.066 0.000 1.267 332 S CA -0.833 57.398 58.200 0.051 0.000 1.055 332 S CB 0.746 63.960 63.200 0.023 0.000 0.790 332 S HN 0.478 nan 8.310 nan 0.000 0.500 333 P HA -0.207 nan 4.420 nan 0.000 0.218 333 P C 1.378 178.700 177.300 0.037 0.000 1.146 333 P CA 1.823 64.941 63.100 0.029 0.000 0.820 333 P CB -0.058 31.651 31.700 0.015 0.000 0.778 334 E N -1.356 118.869 120.200 0.040 0.000 2.072 334 E HA -0.084 4.283 4.350 0.029 0.000 0.190 334 E C 1.896 178.533 176.600 0.063 0.000 0.982 334 E CA 1.052 57.477 56.400 0.042 0.000 0.803 334 E CB -1.040 28.678 29.700 0.031 0.000 0.755 334 E HN 0.076 nan 8.360 nan 0.000 0.453 335 S N 1.490 117.237 115.700 0.079 0.000 2.353 335 S HA -0.111 4.377 4.470 0.029 0.000 0.222 335 S C 2.046 176.734 174.600 0.146 0.000 1.035 335 S CA 1.205 59.474 58.200 0.114 0.000 1.025 335 S CB -0.374 62.913 63.200 0.146 0.000 0.902 335 S HN 0.208 nan 8.310 nan 0.000 0.440 336 L N 1.271 122.580 121.223 0.142 0.000 2.042 336 L HA -0.139 4.219 4.340 0.029 0.000 0.210 336 L C 2.740 179.698 176.870 0.147 0.000 1.076 336 L CA 1.339 56.256 54.840 0.130 0.000 0.749 336 L CB -0.533 41.538 42.059 0.020 0.000 0.893 336 L HN 0.362 nan 8.230 nan 0.000 0.432 337 E N 0.184 120.441 120.200 0.096 0.000 2.204 337 E HA -0.187 4.180 4.350 0.029 0.000 0.194 337 E C 2.145 178.801 176.600 0.094 0.000 0.989 337 E CA 1.064 57.516 56.400 0.086 0.000 0.824 337 E CB 0.177 29.909 29.700 0.052 0.000 0.756 337 E HN 0.473 nan 8.360 nan 0.000 0.477 338 A N 1.008 123.883 122.820 0.092 0.000 1.855 338 A HA -0.188 4.150 4.320 0.029 0.000 0.215 338 A C 2.121 179.753 177.584 0.079 0.000 1.191 338 A CA 1.626 53.707 52.037 0.073 0.000 0.613 338 A CB -0.533 18.506 19.000 0.067 0.000 0.829 338 A HN 0.277 nan 8.150 nan 0.000 0.442 339 M N 0.522 120.194 119.600 0.121 0.000 2.149 339 M HA -0.122 4.376 4.480 0.029 0.000 0.261 339 M C 2.119 178.435 176.300 0.028 0.000 1.064 339 M CA 2.164 57.516 55.300 0.087 0.000 1.102 339 M CB -0.723 31.998 32.600 0.201 0.000 1.369 339 M HN 0.325 nan 8.290 nan 0.000 0.408 340 S N -0.117 115.697 115.700 0.190 0.000 2.359 340 S HA -0.155 4.333 4.470 0.029 0.000 0.224 340 S C 1.922 176.553 174.600 0.051 0.000 1.035 340 S CA 1.451 59.755 58.200 0.173 0.000 1.018 340 S CB -0.309 63.031 63.200 0.233 0.000 0.876 340 S HN 0.420 nan 8.310 nan 0.000 0.448 341 R N 1.127 121.654 120.500 0.046 0.000 2.090 341 R HA 0.200 4.558 4.340 0.029 0.000 0.228 341 R C 2.165 178.463 176.300 -0.003 0.000 1.110 341 R CA 0.621 56.735 56.100 0.022 0.000 0.973 341 R CB -1.034 29.281 30.300 0.025 0.000 0.869 341 R HN 0.350 nan 8.270 nan 0.000 0.440 342 L N 0.029 121.245 121.223 -0.013 0.000 1.989 342 L HA -0.210 4.148 4.340 0.029 0.000 0.211 342 L C 2.136 178.975 176.870 -0.053 0.000 1.071 342 L CA 1.555 56.377 54.840 -0.030 0.000 0.749 342 L CB -0.425 41.614 42.059 -0.033 0.000 0.890 342 L HN 0.271 nan 8.230 nan 0.000 0.431 343 L N -0.112 121.047 121.223 -0.106 0.000 1.971 343 L HA -0.336 4.022 4.340 0.029 0.000 0.215 343 L C 2.545 179.387 176.870 -0.047 0.000 1.072 343 L CA 1.914 56.676 54.840 -0.129 0.000 0.758 343 L CB -0.317 41.586 42.059 -0.261 0.000 0.889 343 L HN 0.378 nan 8.230 nan 0.000 0.433 344 E N -0.243 119.941 120.200 -0.027 0.000 2.049 344 E HA -0.291 4.076 4.350 0.029 0.000 0.198 344 E C 2.134 178.735 176.600 0.002 0.000 1.007 344 E CA 1.658 58.059 56.400 0.001 0.000 0.809 344 E CB -0.105 29.602 29.700 0.012 0.000 0.749 344 E HN 0.422 nan 8.360 nan 0.000 0.450 345 I N 1.490 122.054 120.570 -0.010 0.000 2.099 345 I HA -0.277 3.910 4.170 0.029 0.000 0.239 345 I C 2.175 178.275 176.117 -0.030 0.000 1.066 345 I CA 1.472 62.760 61.300 -0.020 0.000 1.324 345 I CB -1.119 36.865 38.000 -0.026 0.000 1.037 345 I HN 0.059 nan 8.210 nan 0.000 0.401 346 K N 0.743 121.131 120.400 -0.019 0.000 2.044 346 K HA -0.128 4.210 4.320 0.029 0.000 0.210 346 K C 2.252 178.910 176.600 0.096 0.000 1.049 346 K CA 1.209 57.494 56.287 -0.002 0.000 0.927 346 K CB -0.870 31.663 32.500 0.056 0.000 0.713 346 K HN 0.354 nan 8.250 nan 0.000 0.443 347 L N 0.988 122.287 121.223 0.127 0.000 2.083 347 L HA -0.154 4.204 4.340 0.029 0.000 0.209 347 L C 2.616 179.567 176.870 0.136 0.000 1.083 347 L CA 1.067 56.018 54.840 0.185 0.000 0.752 347 L CB -0.304 41.811 42.059 0.094 0.000 0.899 347 L HN 0.118 nan 8.230 nan 0.000 0.433 348 K N 0.536 120.965 120.400 0.049 0.000 2.097 348 K HA -0.165 4.172 4.320 0.029 0.000 0.205 348 K C 1.855 178.438 176.600 -0.028 0.000 1.050 348 K CA 1.342 57.639 56.287 0.016 0.000 0.938 348 K CB -0.008 32.490 32.500 -0.004 0.000 0.718 348 K HN 0.405 nan 8.250 nan 0.000 0.442 349 E N -0.766 119.366 120.200 -0.113 0.000 2.118 349 E HA -0.123 4.245 4.350 0.029 0.000 0.195 349 E C 0.708 177.131 176.600 -0.295 0.000 0.992 349 E CA 0.833 57.078 56.400 -0.258 0.000 0.804 349 E CB -0.041 29.404 29.700 -0.424 0.000 0.741 349 E HN 0.130 nan 8.360 nan 0.000 0.458 350 F N -0.609 119.336 119.950 -0.008 0.000 2.213 350 F HA 0.225 4.770 4.527 0.030 0.000 0.297 350 F C 2.032 177.829 175.800 -0.004 0.000 1.094 350 F CA -0.234 57.762 58.000 -0.006 0.000 1.121 350 F CB -0.071 38.925 39.000 -0.007 0.000 1.622 350 F HN -0.126 nan 8.300 nan 0.000 0.521 351 G N -0.010 108.928 108.800 0.230 0.000 2.459 351 G HA2 -0.127 3.851 3.960 0.029 0.000 0.217 351 G HA3 -0.127 3.851 3.960 0.029 0.000 0.217 351 G C 0.471 175.421 174.900 0.084 0.000 1.183 351 G CA 0.940 46.108 45.100 0.114 0.000 0.776 351 G HN 0.500 nan 8.290 nan 0.000 0.552 352 V N -0.888 119.079 119.914 0.090 0.000 2.740 352 V HA 0.440 4.577 4.120 0.029 0.000 0.303 352 V C -0.245 175.882 176.094 0.054 0.000 1.054 352 V CA -0.761 61.576 62.300 0.062 0.000 1.106 352 V CB 1.545 33.399 31.823 0.052 0.000 0.957 352 V HN 0.313 nan 8.190 nan 0.000 0.486 353 E N 3.806 124.030 120.200 0.038 0.000 2.114 353 E HA 0.617 4.985 4.350 0.029 0.000 0.266 353 E C -1.471 175.147 176.600 0.030 0.000 0.896 353 E CA -0.466 55.953 56.400 0.031 0.000 0.750 353 E CB 1.923 31.637 29.700 0.024 0.000 1.121 353 E HN 0.800 nan 8.360 nan 0.000 0.413 354 V N 2.980 122.913 119.914 0.031 0.000 3.182 354 V HA 0.669 4.807 4.120 0.029 0.000 0.308 354 V C -1.489 174.626 176.094 0.034 0.000 1.240 354 V CA -0.339 61.981 62.300 0.033 0.000 1.063 354 V CB 2.566 34.411 31.823 0.037 0.000 1.076 354 V HN 0.767 nan 8.190 nan 0.000 0.446 355 S N 1.750 117.474 115.700 0.040 0.000 2.575 355 S HA 0.677 5.165 4.470 0.029 0.000 0.278 355 S C -1.019 173.617 174.600 0.061 0.000 1.139 355 S CA -0.651 57.576 58.200 0.044 0.000 0.954 355 S CB 1.336 64.558 63.200 0.036 0.000 1.054 355 S HN 0.905 nan 8.310 nan 0.000 0.483 356 V N 2.915 122.875 119.914 0.077 0.000 2.599 356 V HA 0.090 4.228 4.120 0.029 0.000 0.300 356 V C 1.058 177.200 176.094 0.081 0.000 1.034 356 V CA 0.671 63.038 62.300 0.112 0.000 1.115 356 V CB 0.727 32.647 31.823 0.163 0.000 0.934 356 V HN 1.138 nan 8.190 nan 0.000 0.485 357 D N 1.868 122.317 120.400 0.081 0.000 2.388 357 D HA 0.139 4.796 4.640 0.029 0.000 0.208 357 D C 0.407 176.727 176.300 0.034 0.000 1.035 357 D CA 0.910 54.944 54.000 0.057 0.000 0.875 357 D CB 0.525 41.365 40.800 0.066 0.000 0.984 357 D HN 0.775 nan 8.370 nan 0.000 0.508 358 S N -1.461 114.253 115.700 0.023 0.000 2.614 358 S HA 0.459 4.947 4.470 0.029 0.000 0.280 358 S C -1.407 173.047 174.600 -0.244 0.000 1.111 358 S CA -1.100 57.035 58.200 -0.109 0.000 0.847 358 S CB 1.369 64.520 63.200 -0.081 0.000 1.079 358 S HN -0.110 nan 8.310 nan 0.000 0.452 359 V N 2.575 122.185 119.914 -0.508 0.000 2.604 359 V HA 0.617 4.755 4.120 0.029 0.000 0.305 359 V C -0.981 174.624 176.094 -0.815 0.000 1.043 359 V CA -0.516 61.396 62.300 -0.646 0.000 0.888 359 V CB 1.782 33.249 31.823 -0.594 0.000 0.995 359 V HN 1.022 nan 8.190 nan 0.000 0.429 360 H N 4.233 123.105 119.070 -0.329 0.000 2.917 360 H HA 0.316 4.890 4.556 0.030 0.000 0.279 360 H C -2.734 172.457 175.328 -0.228 0.000 1.211 360 H CA -1.454 54.471 56.048 -0.204 0.000 1.534 360 H CB 1.989 31.678 29.762 -0.122 0.000 1.581 360 H HN 0.448 nan 8.280 nan 0.000 0.510 361 P HA 0.301 nan 4.420 nan 0.000 0.274 361 P C 0.313 177.551 177.300 -0.103 0.000 1.237 361 P CA -0.067 62.901 63.100 -0.220 0.000 0.793 361 P CB 2.110 33.632 31.700 -0.297 0.000 0.977 362 G N 0.587 109.325 108.800 -0.104 0.000 2.788 362 G HA2 0.482 4.460 3.960 0.029 0.000 0.293 362 G HA3 0.482 4.460 3.960 0.029 0.000 0.293 362 G C -2.467 172.415 174.900 -0.029 0.000 1.392 362 G CA -1.048 44.039 45.100 -0.021 0.000 0.810 362 G HN 0.092 nan 8.290 nan 0.000 0.508 363 P HA -0.013 nan 4.420 nan 0.000 0.215 363 P C 1.554 178.794 177.300 -0.099 0.000 1.157 363 P CA 1.019 64.113 63.100 -0.011 0.000 0.868 363 P CB 0.263 31.992 31.700 0.048 0.000 0.788 364 V N -1.156 118.578 119.914 -0.300 0.000 3.048 364 V HA 0.148 4.286 4.120 0.029 0.000 0.241 364 V C 1.228 177.232 176.094 -0.150 0.000 1.129 364 V CA 0.594 62.700 62.300 -0.325 0.000 1.128 364 V CB -0.028 31.361 31.823 -0.723 0.000 0.849 364 V HN 0.030 nan 8.190 nan 0.000 0.475 365 I N -1.601 118.911 120.570 -0.096 0.000 3.343 365 I HA 0.655 4.842 4.170 0.029 0.000 0.315 365 I C -1.159 174.958 176.117 0.001 0.000 1.153 365 I CA -0.376 60.935 61.300 0.018 0.000 0.952 365 I CB 1.875 39.943 38.000 0.114 0.000 1.287 365 I HN 0.010 nan 8.210 nan 0.000 0.472 366 T N 2.842 117.419 114.554 0.037 0.000 2.879 366 T HA 0.431 4.799 4.350 0.029 0.000 0.290 366 T C -0.461 174.282 174.700 0.072 0.000 0.993 366 T CA -0.473 61.601 62.100 -0.044 0.000 0.975 366 T CB 1.568 70.327 68.868 -0.182 0.000 0.981 366 T HN 0.711 nan 8.240 nan 0.000 0.439 367 R N 2.726 123.233 120.500 0.012 0.000 2.254 367 R HA 0.487 4.845 4.340 0.029 0.000 0.318 367 R C -1.379 174.946 176.300 0.041 0.000 1.031 367 R CA -0.431 55.742 56.100 0.120 0.000 0.905 367 R CB 0.300 30.654 30.300 0.089 0.000 1.050 367 R HN 0.423 nan 8.270 nan 0.000 0.456 368 F N 3.240 123.245 119.950 0.092 0.000 2.347 368 F HA 0.271 4.816 4.527 0.029 0.000 0.366 368 F C 0.086 175.941 175.800 0.092 0.000 1.107 368 F CA -0.682 57.367 58.000 0.081 0.000 1.058 368 F CB 1.590 40.614 39.000 0.041 0.000 1.236 368 F HN 0.422 nan 8.300 nan 0.000 0.456 369 E N 5.279 125.626 120.200 0.245 0.000 2.217 369 E HA 0.217 4.584 4.350 0.029 0.000 0.279 369 E C -0.077 176.615 176.600 0.154 0.000 1.068 369 E CA -0.270 56.238 56.400 0.179 0.000 0.882 369 E CB 0.995 30.801 29.700 0.176 0.000 1.039 369 E HN 0.424 nan 8.360 nan 0.000 0.418 370 I N 0.317 120.964 120.570 0.127 0.000 2.607 370 I HA 0.399 4.587 4.170 0.029 0.000 0.305 370 I C -0.606 175.552 176.117 0.070 0.000 0.995 370 I CA -1.196 60.164 61.300 0.099 0.000 1.148 370 I CB 1.634 39.687 38.000 0.088 0.000 1.323 370 I HN 0.345 nan 8.210 nan 0.000 0.461 371 Q N 6.039 125.874 119.800 0.058 0.000 2.394 371 Q HA 0.582 4.940 4.340 0.029 0.000 0.259 371 Q C -2.691 173.331 176.000 0.037 0.000 1.021 371 Q CA -1.903 53.926 55.803 0.044 0.000 0.805 371 Q CB 1.340 30.102 28.738 0.040 0.000 1.226 371 Q HN 0.450 nan 8.270 nan 0.000 0.476 372 P HA 0.098 nan 4.420 nan 0.000 0.268 372 P C -0.900 176.414 177.300 0.025 0.000 1.205 372 P CA 0.103 63.220 63.100 0.028 0.000 0.771 372 P CB 0.811 32.526 31.700 0.025 0.000 0.858 373 A N 3.341 126.175 122.820 0.024 0.000 2.387 373 A HA 0.453 4.791 4.320 0.029 0.000 0.251 373 A C 0.460 178.055 177.584 0.018 0.000 1.113 373 A CA 0.108 52.158 52.037 0.020 0.000 0.794 373 A CB -0.538 18.474 19.000 0.020 0.000 1.069 373 A HN 0.595 nan 8.150 nan 0.000 0.506 374 A N -0.844 121.985 122.820 0.016 0.000 2.520 374 A HA 0.473 4.811 4.320 0.029 0.000 0.245 374 A C 1.670 179.262 177.584 0.013 0.000 1.072 374 A CA 0.857 52.902 52.037 0.014 0.000 0.761 374 A CB -0.983 18.024 19.000 0.012 0.000 1.004 374 A HN 2.741 nan 8.150 nan 0.000 0.499 375 G N 0.622 109.429 108.800 0.012 0.000 2.234 375 G HA2 -0.150 3.828 3.960 0.029 0.000 0.260 375 G HA3 -0.150 3.828 3.960 0.029 0.000 0.260 375 G C 0.689 175.596 174.900 0.012 0.000 0.987 375 G CA 0.696 45.803 45.100 0.011 0.000 0.625 375 G HN 2.304 nan 8.290 nan 0.000 0.532 376 V N 1.126 121.048 119.914 0.014 0.000 2.555 376 V HA 0.627 4.765 4.120 0.029 0.000 0.286 376 V C 0.405 176.507 176.094 0.013 0.000 1.044 376 V CA -0.371 61.938 62.300 0.015 0.000 1.026 376 V CB 0.885 32.720 31.823 0.019 0.000 0.981 376 V HN 0.305 nan 8.190 nan 0.000 0.480 377 K N 4.623 125.029 120.400 0.010 0.000 2.172 377 K HA 0.404 4.742 4.320 0.029 0.000 0.276 377 K C 1.028 177.631 176.600 0.006 0.000 1.013 377 K CA -0.503 55.788 56.287 0.008 0.000 0.913 377 K CB 1.892 34.395 32.500 0.005 0.000 1.055 377 K HN 0.605 nan 8.250 nan 0.000 0.461 378 V N 1.191 121.109 119.914 0.006 0.000 2.317 378 V HA -0.346 3.792 4.120 0.029 0.000 0.251 378 V C 2.390 178.483 176.094 -0.001 0.000 1.065 378 V CA 2.376 64.679 62.300 0.005 0.000 1.049 378 V CB -1.085 30.741 31.823 0.005 0.000 0.651 378 V HN 0.997 nan 8.190 nan 0.000 0.450 379 S N 1.071 116.769 115.700 -0.003 0.000 2.387 379 S HA -0.327 4.161 4.470 0.029 0.000 0.230 379 S C 2.041 176.633 174.600 -0.014 0.000 1.035 379 S CA 1.944 60.138 58.200 -0.009 0.000 1.014 379 S CB -0.617 62.579 63.200 -0.007 0.000 0.836 379 S HN 0.640 nan 8.310 nan 0.000 0.466 380 R N 0.569 121.064 120.500 -0.010 0.000 2.083 380 R HA -0.024 4.333 4.340 0.029 0.000 0.237 380 R C 2.327 178.612 176.300 -0.025 0.000 1.137 380 R CA 1.706 57.798 56.100 -0.013 0.000 0.951 380 R CB -0.633 29.667 30.300 0.000 0.000 0.851 380 R HN 0.409 nan 8.270 nan 0.000 0.434 381 I N 0.859 121.419 120.570 -0.016 0.000 2.113 381 I HA -0.241 3.946 4.170 0.029 0.000 0.238 381 I C 2.285 178.380 176.117 -0.038 0.000 1.070 381 I CA 1.474 62.761 61.300 -0.021 0.000 1.332 381 I CB -1.425 36.573 38.000 -0.003 0.000 1.044 381 I HN 0.077 nan 8.210 nan 0.000 0.402 382 S N 1.042 116.727 115.700 -0.026 0.000 2.372 382 S HA -0.260 4.227 4.470 0.029 0.000 0.227 382 S C 1.743 176.315 174.600 -0.048 0.000 1.044 382 S CA 1.979 60.161 58.200 -0.029 0.000 1.050 382 S CB -0.820 62.368 63.200 -0.019 0.000 0.901 382 S HN 0.500 nan 8.310 nan 0.000 0.447 383 N N 1.225 119.894 118.700 -0.051 0.000 2.258 383 N HA -0.088 4.669 4.740 0.029 0.000 0.187 383 N C 0.936 176.381 175.510 -0.107 0.000 1.012 383 N CA 1.007 54.018 53.050 -0.065 0.000 0.870 383 N CB -0.265 38.190 38.487 -0.053 0.000 0.977 383 N HN 0.474 nan 8.380 nan 0.000 0.434 384 L N -2.988 118.145 121.223 -0.150 0.000 3.108 384 L HA 0.627 4.985 4.340 0.029 0.000 0.251 384 L C 0.933 177.663 176.870 -0.233 0.000 1.315 384 L CA -0.411 54.274 54.840 -0.257 0.000 1.048 384 L CB 0.340 42.127 42.059 -0.454 0.000 1.432 384 L HN -0.148 nan 8.230 nan 0.000 0.543 385 A N 0.679 123.419 122.820 -0.134 0.000 1.968 385 A HA -0.096 4.242 4.320 0.029 0.000 0.217 385 A C 2.294 179.825 177.584 -0.088 0.000 1.169 385 A CA 1.132 53.114 52.037 -0.091 0.000 0.638 385 A CB -0.049 18.921 19.000 -0.050 0.000 0.812 385 A HN 0.449 nan 8.150 nan 0.000 0.446 386 K N 0.500 120.843 120.400 -0.095 0.000 2.025 386 K HA -0.094 4.244 4.320 0.029 0.000 0.207 386 K C 1.510 178.060 176.600 -0.082 0.000 1.049 386 K CA 1.801 58.046 56.287 -0.070 0.000 0.933 386 K CB -0.201 32.263 32.500 -0.061 0.000 0.714 386 K HN 0.487 nan 8.250 nan 0.000 0.438 387 D N -0.154 120.147 120.400 -0.165 0.000 2.123 387 D HA -0.132 4.526 4.640 0.029 0.000 0.200 387 D C 1.829 178.071 176.300 -0.096 0.000 0.976 387 D CA 0.750 54.648 54.000 -0.168 0.000 0.831 387 D CB -0.062 40.491 40.800 -0.412 0.000 0.974 387 D HN 0.052 nan 8.370 nan 0.000 0.469 388 L N 1.691 122.801 121.223 -0.189 0.000 2.012 388 L HA -0.162 4.196 4.340 0.029 0.000 0.210 388 L C 2.283 179.170 176.870 0.029 0.000 1.073 388 L CA 1.828 56.664 54.840 -0.007 0.000 0.748 388 L CB -0.871 41.157 42.059 -0.051 0.000 0.891 388 L HN -0.062 nan 8.230 nan 0.000 0.431 389 A N -0.384 122.430 122.820 -0.009 0.000 1.892 389 A HA -0.315 4.023 4.320 0.029 0.000 0.218 389 A C 2.569 180.169 177.584 0.026 0.000 1.188 389 A CA 2.205 54.245 52.037 0.006 0.000 0.631 389 A CB -0.728 18.271 19.000 -0.002 0.000 0.822 389 A HN 0.549 nan 8.150 nan 0.000 0.447 390 R N 0.093 120.614 120.500 0.035 0.000 2.066 390 R HA -0.134 4.223 4.340 0.029 0.000 0.232 390 R C 2.516 178.856 176.300 0.067 0.000 1.131 390 R CA 2.016 58.145 56.100 0.049 0.000 0.955 390 R CB -0.366 29.966 30.300 0.055 0.000 0.851 390 R HN 0.651 nan 8.270 nan 0.000 0.432 391 S N 0.259 116.026 115.700 0.113 0.000 2.419 391 S HA -0.101 4.387 4.470 0.029 0.000 0.235 391 S C 1.766 176.400 174.600 0.057 0.000 1.019 391 S CA 0.999 59.263 58.200 0.107 0.000 0.982 391 S CB -0.231 63.084 63.200 0.190 0.000 0.789 391 S HN 0.403 nan 8.310 nan 0.000 0.490 392 L N 0.717 121.968 121.223 0.046 0.000 2.592 392 L HA 0.400 4.757 4.340 0.029 0.000 0.227 392 L C 1.539 178.422 176.870 0.021 0.000 1.127 392 L CA 0.232 55.083 54.840 0.019 0.000 0.884 392 L CB -0.616 41.441 42.059 -0.004 0.000 1.065 392 L HN 0.471 nan 8.230 nan 0.000 0.457 393 A N 0.467 123.304 122.820 0.028 0.000 2.832 393 A HA -0.170 4.168 4.320 0.029 0.000 0.280 393 A C 0.437 178.038 177.584 0.029 0.000 1.464 393 A CA 0.949 53.002 52.037 0.028 0.000 0.804 393 A CB -2.479 16.536 19.000 0.025 0.000 1.020 393 A HN 0.333 nan 8.150 nan 0.000 0.563 394 V N -3.163 116.768 119.914 0.028 0.000 2.667 394 V HA 0.720 4.857 4.120 0.029 0.000 0.308 394 V C 1.396 177.507 176.094 0.028 0.000 1.048 394 V CA -0.277 62.042 62.300 0.031 0.000 0.928 394 V CB 1.654 33.495 31.823 0.031 0.000 1.004 394 V HN 0.656 nan 8.190 nan 0.000 0.444 395 I N 2.120 122.709 120.570 0.032 0.000 2.423 395 I HA -0.045 4.143 4.170 0.029 0.000 0.254 395 I C 0.933 177.064 176.117 0.023 0.000 1.151 395 I CA 1.849 63.166 61.300 0.027 0.000 1.421 395 I CB 0.208 38.226 38.000 0.031 0.000 1.079 395 I HN 1.123 nan 8.210 nan 0.000 0.431 396 S N -1.875 113.841 115.700 0.027 0.000 2.627 396 S HA 0.486 4.974 4.470 0.029 0.000 0.268 396 S C -1.058 173.558 174.600 0.027 0.000 1.130 396 S CA -0.860 57.353 58.200 0.022 0.000 0.819 396 S CB 1.839 65.054 63.200 0.025 0.000 1.100 396 S HN -0.077 nan 8.310 nan 0.000 0.465 397 V N 0.821 120.747 119.914 0.020 0.000 2.888 397 V HA 0.768 4.905 4.120 0.029 0.000 0.309 397 V C -0.951 175.159 176.094 0.027 0.000 1.114 397 V CA -0.751 61.564 62.300 0.025 0.000 0.940 397 V CB 2.088 33.914 31.823 0.005 0.000 1.021 397 V HN 1.095 nan 8.190 nan 0.000 0.426 398 R N 4.575 125.101 120.500 0.044 0.000 2.265 398 R HA 0.682 5.040 4.340 0.029 0.000 0.328 398 R C -1.650 174.673 176.300 0.038 0.000 0.969 398 R CA -0.421 55.703 56.100 0.040 0.000 0.832 398 R CB 1.666 31.998 30.300 0.053 0.000 1.139 398 R HN 0.544 nan 8.270 nan 0.000 0.457 399 V N 5.953 125.880 119.914 0.022 0.000 2.368 399 V HA 0.153 4.291 4.120 0.029 0.000 0.266 399 V C -0.014 176.092 176.094 0.020 0.000 1.045 399 V CA -0.577 61.735 62.300 0.021 0.000 0.899 399 V CB 1.368 33.194 31.823 0.006 0.000 1.006 399 V HN 0.532 nan 8.190 nan 0.000 0.470 400 V N 5.616 125.546 119.914 0.027 0.000 2.322 400 V HA 0.162 4.299 4.120 0.029 0.000 0.258 400 V C 1.363 177.466 176.094 0.015 0.000 1.074 400 V CA -0.082 62.229 62.300 0.018 0.000 0.909 400 V CB 0.444 32.278 31.823 0.019 0.000 1.090 400 V HN 0.946 nan 8.190 nan 0.000 0.486 401 E N 2.678 122.884 120.200 0.009 0.000 2.267 401 E HA -0.120 4.248 4.350 0.029 0.000 0.197 401 E C 0.534 177.138 176.600 0.007 0.000 0.998 401 E CA 0.937 57.342 56.400 0.007 0.000 0.830 401 E CB 0.446 30.148 29.700 0.002 0.000 0.751 401 E HN 0.497 nan 8.360 nan 0.000 0.491 402 V N 0.782 120.698 119.914 0.004 0.000 2.668 402 V HA 0.351 4.489 4.120 0.029 0.000 0.304 402 V C -1.576 174.517 176.094 -0.001 0.000 1.071 402 V CA -0.699 61.602 62.300 0.002 0.000 0.894 402 V CB 1.638 33.460 31.823 -0.002 0.000 1.008 402 V HN -0.040 nan 8.190 nan 0.000 0.425 403 I N 8.041 128.611 120.570 -0.000 0.000 2.405 403 I HA 0.407 4.594 4.170 0.029 0.000 0.280 403 I C -2.295 173.818 176.117 -0.007 0.000 1.027 403 I CA -1.984 59.311 61.300 -0.008 0.000 1.161 403 I CB 1.958 39.954 38.000 -0.006 0.000 1.300 403 I HN 0.489 nan 8.210 nan 0.000 0.463 404 P HA -0.111 nan 4.420 nan 0.000 0.257 404 P C 1.041 178.338 177.300 -0.005 0.000 1.144 404 P CA 1.291 64.387 63.100 -0.008 0.000 0.761 404 P CB 0.407 32.100 31.700 -0.010 0.000 0.734 405 G N 2.741 111.541 108.800 -0.001 0.000 2.458 405 G HA2 -0.291 3.687 3.960 0.029 0.000 0.237 405 G HA3 -0.291 3.687 3.960 0.029 0.000 0.237 405 G C 0.200 175.103 174.900 0.006 0.000 1.113 405 G CA 0.242 45.343 45.100 0.002 0.000 0.655 405 G HN 0.565 nan 8.290 nan 0.000 0.513 406 K N 0.393 120.798 120.400 0.007 0.000 2.109 406 K HA 0.556 4.894 4.320 0.029 0.000 0.243 406 K C 1.429 178.038 176.600 0.014 0.000 1.006 406 K CA 0.221 56.516 56.287 0.013 0.000 0.917 406 K CB 0.868 33.379 32.500 0.018 0.000 1.081 406 K HN 0.279 nan 8.250 nan 0.000 0.468 407 T N -3.159 111.406 114.554 0.018 0.000 3.105 407 T HA 0.015 4.382 4.350 0.029 0.000 0.253 407 T C 0.678 175.391 174.700 0.023 0.000 1.047 407 T CA -0.438 61.673 62.100 0.018 0.000 0.944 407 T CB -0.400 68.478 68.868 0.017 0.000 1.016 407 T HN 0.653 nan 8.240 nan 0.000 0.544 408 T N -0.053 114.517 114.554 0.028 0.000 2.847 408 T HA 0.698 5.066 4.350 0.029 0.000 0.279 408 T C -0.068 174.652 174.700 0.034 0.000 0.984 408 T CA -0.685 61.437 62.100 0.037 0.000 0.988 408 T CB 1.470 70.369 68.868 0.051 0.000 1.040 408 T HN 0.052 nan 8.240 nan 0.000 0.528 409 V N -0.092 119.848 119.914 0.043 0.000 2.960 409 V HA 0.811 4.949 4.120 0.029 0.000 0.315 409 V C 0.673 176.802 176.094 0.059 0.000 1.087 409 V CA -0.775 61.549 62.300 0.040 0.000 0.982 409 V CB 2.044 33.888 31.823 0.035 0.000 1.039 409 V HN 1.294 nan 8.190 nan 0.000 0.437 410 G N 1.816 110.650 108.800 0.056 0.000 2.448 410 G HA2 0.775 4.753 3.960 0.029 0.000 0.324 410 G HA3 0.775 4.753 3.960 0.029 0.000 0.324 410 G C -1.257 173.698 174.900 0.092 0.000 1.203 410 G CA -0.514 44.636 45.100 0.083 0.000 0.954 410 G HN 0.554 nan 8.290 nan 0.000 0.480 411 I N 1.281 121.937 120.570 0.143 0.000 2.439 411 I HA 0.232 4.419 4.170 0.029 0.000 0.285 411 I C -0.576 175.662 176.117 0.201 0.000 1.021 411 I CA -0.509 60.867 61.300 0.127 0.000 1.091 411 I CB 2.257 40.302 38.000 0.075 0.000 1.242 411 I HN 0.442 nan 8.210 nan 0.000 0.439 412 E N 7.416 127.704 120.200 0.148 0.000 2.046 412 E HA 0.453 4.821 4.350 0.029 0.000 0.279 412 E C -0.708 175.980 176.600 0.147 0.000 0.989 412 E CA -0.358 56.144 56.400 0.169 0.000 0.798 412 E CB 1.485 31.262 29.700 0.128 0.000 1.086 412 E HN 0.464 nan 8.360 nan 0.000 0.399 413 I N 4.397 125.082 120.570 0.192 0.000 2.385 413 I HA 0.265 4.453 4.170 0.029 0.000 0.294 413 I C -2.211 173.978 176.117 0.119 0.000 0.988 413 I CA -2.689 58.687 61.300 0.126 0.000 1.265 413 I CB 1.091 39.143 38.000 0.088 0.000 1.388 413 I HN 0.158 nan 8.210 nan 0.000 0.480 414 P HA 0.092 nan 4.420 nan 0.000 0.271 414 P C -0.963 176.383 177.300 0.076 0.000 1.220 414 P CA -0.092 63.053 63.100 0.074 0.000 0.768 414 P CB 0.217 31.957 31.700 0.067 0.000 0.848 415 N N 1.741 120.478 118.700 0.062 0.000 2.479 415 N HA -0.012 4.746 4.740 0.029 0.000 0.257 415 N C 1.148 176.736 175.510 0.130 0.000 1.232 415 N CA -0.256 52.855 53.050 0.102 0.000 0.920 415 N CB 0.573 39.117 38.487 0.095 0.000 1.105 415 N HN 0.465 nan 8.380 nan 0.000 0.444 416 E N 0.584 120.888 120.200 0.173 0.000 2.085 416 E HA -0.150 4.217 4.350 0.029 0.000 0.194 416 E C -0.464 176.191 176.600 0.093 0.000 0.994 416 E CA 1.008 57.479 56.400 0.118 0.000 0.801 416 E CB 0.123 29.890 29.700 0.112 0.000 0.743 416 E HN 0.551 nan 8.360 nan 0.000 0.453 417 D N 0.650 121.120 120.400 0.118 0.000 2.453 417 D HA 0.103 4.760 4.640 0.029 0.000 0.238 417 D C -0.529 175.823 176.300 0.086 0.000 1.088 417 D CA -0.212 53.832 54.000 0.073 0.000 0.854 417 D CB 1.061 41.884 40.800 0.037 0.000 1.076 417 D HN -0.014 nan 8.370 nan 0.000 0.533 418 R N 2.723 123.250 120.500 0.046 0.000 2.316 418 R HA 0.068 4.425 4.340 0.029 0.000 0.314 418 R C 0.021 176.328 176.300 0.011 0.000 1.069 418 R CA -0.340 55.773 56.100 0.023 0.000 0.959 418 R CB 0.646 30.949 30.300 0.004 0.000 0.987 418 R HN 0.433 nan 8.270 nan 0.000 0.446 419 Q N 5.162 124.976 119.800 0.023 0.000 2.256 419 Q HA 0.197 4.554 4.340 0.029 0.000 0.254 419 Q C -0.256 175.754 176.000 0.018 0.000 0.916 419 Q CA -0.558 55.259 55.803 0.024 0.000 0.932 419 Q CB 1.656 30.425 28.738 0.051 0.000 1.207 419 Q HN 0.629 nan 8.270 nan 0.000 0.426 420 M N 2.889 122.491 119.600 0.003 0.000 2.207 420 M HA 0.226 4.724 4.480 0.029 0.000 0.311 420 M C -1.227 175.119 176.300 0.076 0.000 1.127 420 M CA -0.256 55.050 55.300 0.010 0.000 1.181 420 M CB 0.845 33.416 32.600 -0.047 0.000 1.409 420 M HN 0.638 nan 8.290 nan 0.000 0.461 421 V N 4.910 124.888 119.914 0.105 0.000 2.376 421 V HA 0.455 4.592 4.120 0.029 0.000 0.287 421 V C -0.367 175.809 176.094 0.136 0.000 1.015 421 V CA -0.944 61.427 62.300 0.118 0.000 0.834 421 V CB 1.247 33.117 31.823 0.078 0.000 1.001 421 V HN 0.782 nan 8.190 nan 0.000 0.428 422 R N 2.741 123.323 120.500 0.136 0.000 2.410 422 R HA 0.328 4.686 4.340 0.029 0.000 0.288 422 R C 1.056 177.464 176.300 0.180 0.000 1.051 422 R CA -0.669 55.538 56.100 0.178 0.000 1.021 422 R CB 0.435 30.821 30.300 0.143 0.000 1.032 422 R HN 0.765 nan 8.270 nan 0.000 0.481 423 F N 1.767 121.718 119.950 0.002 0.000 2.120 423 F HA -0.347 4.198 4.527 0.029 0.000 0.300 423 F C 2.180 177.935 175.800 -0.075 0.000 1.095 423 F CA 1.836 59.805 58.000 -0.052 0.000 1.249 423 F CB 0.210 39.189 39.000 -0.035 0.000 0.995 423 F HN 0.621 nan 8.300 nan 0.000 0.480 424 S N -0.475 115.196 115.700 -0.049 0.000 2.400 424 S HA -0.322 4.166 4.470 0.029 0.000 0.232 424 S C 1.704 176.229 174.600 -0.125 0.000 1.025 424 S CA 1.583 59.673 58.200 -0.184 0.000 0.993 424 S CB -0.752 62.395 63.200 -0.087 0.000 0.808 424 S HN 0.666 nan 8.310 nan 0.000 0.478 425 E N 0.310 120.498 120.200 -0.021 0.000 2.338 425 E HA -0.045 4.323 4.350 0.029 0.000 0.197 425 E C 1.425 178.059 176.600 0.058 0.000 1.007 425 E CA 0.871 57.302 56.400 0.051 0.000 0.849 425 E CB 0.055 29.830 29.700 0.126 0.000 0.774 425 E HN 0.546 nan 8.360 nan 0.000 0.506 426 V N 0.213 120.092 119.914 -0.057 0.000 2.690 426 V HA -0.077 4.061 4.120 0.029 0.000 0.240 426 V C 2.066 178.072 176.094 -0.146 0.000 1.078 426 V CA 0.550 62.814 62.300 -0.061 0.000 1.102 426 V CB -0.134 31.648 31.823 -0.068 0.000 0.800 426 V HN 0.279 nan 8.190 nan 0.000 0.479 427 L N 1.431 122.409 121.223 -0.407 0.000 2.362 427 L HA -0.097 4.260 4.340 0.029 0.000 0.219 427 L C 2.537 179.330 176.870 -0.130 0.000 1.134 427 L CA 1.495 55.999 54.840 -0.559 0.000 0.807 427 L CB -0.644 40.841 42.059 -0.958 0.000 0.927 427 L HN 0.548 nan 8.230 nan 0.000 0.447 428 S N -1.047 114.591 115.700 -0.105 0.000 2.453 428 S HA -0.068 4.420 4.470 0.029 0.000 0.231 428 S C 1.238 175.863 174.600 0.041 0.000 1.005 428 S CA 0.215 58.398 58.200 -0.027 0.000 0.949 428 S CB -0.546 62.635 63.200 -0.031 0.000 0.774 428 S HN 0.493 nan 8.310 nan 0.000 0.510 429 S N 2.879 118.623 115.700 0.073 0.000 2.569 429 S HA 0.173 4.660 4.470 0.029 0.000 0.274 429 S C -1.205 173.460 174.600 0.109 0.000 1.353 429 S CA -0.735 57.524 58.200 0.098 0.000 1.023 429 S CB 0.349 63.625 63.200 0.128 0.000 0.876 429 S HN 0.247 nan 8.310 nan 0.000 0.540 430 P HA -0.011 nan 4.420 nan 0.000 0.222 430 P C 0.780 178.125 177.300 0.075 0.000 1.153 430 P CA 0.934 64.070 63.100 0.060 0.000 0.798 430 P CB 0.024 31.746 31.700 0.037 0.000 0.796 431 E N -0.487 119.778 120.200 0.107 0.000 2.077 431 E HA -0.202 4.165 4.350 0.029 0.000 0.193 431 E C 2.106 178.831 176.600 0.208 0.000 0.989 431 E CA 1.214 57.694 56.400 0.133 0.000 0.800 431 E CB -1.193 28.597 29.700 0.150 0.000 0.746 431 E HN 0.318 nan 8.360 nan 0.000 0.452 432 Y N 1.442 121.800 120.300 0.097 0.000 2.286 432 Y HA -0.132 4.435 4.550 0.029 0.000 0.293 432 Y C 1.924 177.874 175.900 0.084 0.000 1.124 432 Y CA 1.551 59.706 58.100 0.092 0.000 1.178 432 Y CB -0.025 38.448 38.460 0.021 0.000 1.010 432 Y HN 0.043 nan 8.280 nan 0.000 0.536 433 D N 0.347 120.748 120.400 0.002 0.000 2.097 433 D HA -0.207 4.450 4.640 0.029 0.000 0.195 433 D C 1.044 177.280 176.300 -0.107 0.000 0.989 433 D CA 1.782 55.728 54.000 -0.089 0.000 0.827 433 D CB -0.009 40.797 40.800 0.010 0.000 0.966 433 D HN 0.642 nan 8.370 nan 0.000 0.456 434 E N -0.489 119.685 120.200 -0.044 0.000 2.489 434 E HA -0.034 4.334 4.350 0.029 0.000 0.193 434 E C 0.605 177.174 176.600 -0.051 0.000 1.057 434 E CA -0.257 56.117 56.400 -0.044 0.000 0.866 434 E CB 0.076 29.757 29.700 -0.032 0.000 0.916 434 E HN 0.328 nan 8.360 nan 0.000 0.500 435 H N 1.890 120.883 119.070 -0.127 0.000 2.964 435 H HA 0.014 4.587 4.556 0.030 0.000 0.328 435 H C 0.813 176.084 175.328 -0.095 0.000 1.030 435 H CA 0.948 56.935 56.048 -0.102 0.000 1.445 435 H CB 0.902 30.590 29.762 -0.122 0.000 1.449 435 H HN -0.006 nan 8.280 nan 0.000 0.581 436 K N 2.841 123.226 120.400 -0.024 0.000 2.426 436 K HA -0.002 4.336 4.320 0.029 0.000 0.193 436 K C 0.599 177.266 176.600 0.112 0.000 1.028 436 K CA -0.062 56.241 56.287 0.026 0.000 1.047 436 K CB 0.328 32.804 32.500 -0.041 0.000 0.821 436 K HN 0.341 nan 8.250 nan 0.000 0.513 437 S N -0.085 115.793 115.700 0.298 0.000 2.592 437 S HA 0.014 4.502 4.470 0.029 0.000 0.271 437 S C 1.204 175.846 174.600 0.070 0.000 1.326 437 S CA -0.155 58.147 58.200 0.170 0.000 1.024 437 S CB 1.328 64.642 63.200 0.189 0.000 0.921 437 S HN 0.388 nan 8.310 nan 0.000 0.527 438 T N 0.263 114.836 114.554 0.032 0.000 3.067 438 T HA 0.064 4.432 4.350 0.029 0.000 0.261 438 T C 0.687 175.390 174.700 0.004 0.000 1.110 438 T CA 0.716 62.833 62.100 0.028 0.000 1.113 438 T CB -0.504 68.385 68.868 0.034 0.000 0.917 438 T HN 0.919 nan 8.240 nan 0.000 0.499 439 V N -0.684 119.205 119.914 -0.042 0.000 2.468 439 V HA 0.508 4.646 4.120 0.029 0.000 0.256 439 V C -3.093 172.940 176.094 -0.102 0.000 0.998 439 V CA -2.637 59.622 62.300 -0.069 0.000 1.114 439 V CB 0.526 32.272 31.823 -0.129 0.000 1.378 439 V HN 0.101 nan 8.190 nan 0.000 0.573 440 P HA 0.481 nan 4.420 nan 0.000 0.277 440 P C -0.780 176.494 177.300 -0.043 0.000 1.240 440 P CA -0.266 62.687 63.100 -0.246 0.000 0.798 440 P CB 2.257 33.702 31.700 -0.425 0.000 0.979 441 L N 1.755 122.939 121.223 -0.065 0.000 2.372 441 L HA 0.506 4.864 4.340 0.029 0.000 0.273 441 L C 0.278 177.142 176.870 -0.010 0.000 0.989 441 L CA -0.952 53.878 54.840 -0.016 0.000 0.841 441 L CB 1.789 43.813 42.059 -0.058 0.000 1.225 441 L HN 0.354 nan 8.230 nan 0.000 0.414 442 A N 4.312 127.161 122.820 0.049 0.000 2.343 442 A HA 0.488 4.826 4.320 0.029 0.000 0.305 442 A C 0.898 178.504 177.584 0.037 0.000 1.308 442 A CA -0.373 51.692 52.037 0.046 0.000 0.949 442 A CB 0.309 19.316 19.000 0.012 0.000 1.148 442 A HN 0.874 nan 8.150 nan 0.000 0.545 443 L N 2.476 123.678 121.223 -0.034 0.000 2.162 443 L HA 0.288 4.646 4.340 0.029 0.000 0.205 443 L C 1.543 178.410 176.870 -0.004 0.000 1.086 443 L CA 1.093 55.901 54.840 -0.052 0.000 0.778 443 L CB -0.450 41.515 42.059 -0.157 0.000 0.928 443 L HN 0.877 nan 8.230 nan 0.000 0.446 444 G N -2.135 106.662 108.800 -0.004 0.000 2.439 444 G HA2 0.063 4.041 3.960 0.029 0.000 0.186 444 G HA3 0.063 4.041 3.960 0.029 0.000 0.186 444 G C -1.520 173.376 174.900 -0.005 0.000 1.260 444 G CA -0.767 44.309 45.100 -0.040 0.000 1.020 444 G HN -0.019 nan 8.290 nan 0.000 0.470 445 H N 1.423 120.568 119.070 0.124 0.000 2.524 445 H HA 0.568 5.142 4.556 0.030 0.000 0.353 445 H C -0.252 175.133 175.328 0.095 0.000 1.136 445 H CA -0.139 55.981 56.048 0.120 0.000 1.193 445 H CB 1.589 31.445 29.762 0.157 0.000 1.558 445 H HN 0.790 nan 8.280 nan 0.000 0.515 446 D N 0.615 121.130 120.400 0.192 0.000 2.393 446 D HA -0.039 4.618 4.640 0.029 0.000 0.246 446 D C 1.543 177.918 176.300 0.124 0.000 1.275 446 D CA -0.538 53.504 54.000 0.070 0.000 0.979 446 D CB 0.648 41.480 40.800 0.052 0.000 1.101 446 D HN 0.480 nan 8.370 nan 0.000 0.505 447 I N -3.825 116.783 120.570 0.063 0.000 2.800 447 I HA 0.120 4.308 4.170 0.029 0.000 0.266 447 I C 1.619 177.835 176.117 0.166 0.000 1.249 447 I CA 1.407 62.836 61.300 0.215 0.000 1.458 447 I CB -0.810 37.271 38.000 0.134 0.000 1.093 447 I HN 0.412 nan 8.210 nan 0.000 0.466 448 G N -0.423 108.435 108.800 0.095 0.000 3.233 448 G HA2 0.432 4.409 3.960 0.029 0.000 0.234 448 G HA3 0.432 4.409 3.960 0.029 0.000 0.234 448 G C 1.242 176.153 174.900 0.018 0.000 1.137 448 G CA 0.144 45.274 45.100 0.049 0.000 0.763 448 G HN 0.846 nan 8.290 nan 0.000 0.549 449 G N 0.197 109.018 108.800 0.035 0.000 2.199 449 G HA2 -0.272 3.706 3.960 0.029 0.000 0.254 449 G HA3 -0.272 3.706 3.960 0.029 0.000 0.254 449 G C 0.586 175.264 174.900 -0.371 0.000 0.982 449 G CA -0.005 45.015 45.100 -0.133 0.000 0.632 449 G HN 0.656 nan 8.290 nan 0.000 0.529 450 R N 1.890 122.318 120.500 -0.120 0.000 2.490 450 R HA 0.455 4.813 4.340 0.029 0.000 0.280 450 R C -2.195 174.175 176.300 0.116 0.000 1.077 450 R CA -1.235 54.829 56.100 -0.060 0.000 1.065 450 R CB 0.670 30.974 30.300 0.006 0.000 1.003 450 R HN 0.218 nan 8.270 nan 0.000 0.470 451 P HA 0.054 nan 4.420 nan 0.000 0.276 451 P C -0.575 176.829 177.300 0.174 0.000 1.230 451 P CA 0.125 63.424 63.100 0.332 0.000 0.776 451 P CB 0.849 32.711 31.700 0.268 0.000 0.888 452 I N 5.236 125.886 120.570 0.133 0.000 2.359 452 I HA 0.287 4.475 4.170 0.029 0.000 0.284 452 I C 0.235 176.366 176.117 0.024 0.000 1.018 452 I CA -0.750 60.585 61.300 0.059 0.000 1.173 452 I CB 0.671 38.676 38.000 0.007 0.000 1.326 452 I HN 0.231 nan 8.210 nan 0.000 0.462 453 I N 6.353 126.962 120.570 0.064 0.000 2.378 453 I HA 0.376 4.564 4.170 0.029 0.000 0.291 453 I C 0.708 176.864 176.117 0.065 0.000 0.992 453 I CA -0.051 61.298 61.300 0.082 0.000 1.154 453 I CB 1.953 40.076 38.000 0.205 0.000 1.315 453 I HN 0.571 nan 8.210 nan 0.000 0.448 454 T N 0.479 115.019 114.554 -0.024 0.000 2.927 454 T HA 0.612 4.979 4.350 0.029 0.000 0.286 454 T C -0.914 173.769 174.700 -0.028 0.000 1.040 454 T CA -0.803 61.294 62.100 -0.005 0.000 1.010 454 T CB 1.910 70.703 68.868 -0.126 0.000 1.177 454 T HN 0.353 nan 8.240 nan 0.000 0.546 455 D N 0.615 121.041 120.400 0.044 0.000 2.454 455 D HA 0.262 4.920 4.640 0.029 0.000 0.247 455 D C 1.051 177.334 176.300 -0.029 0.000 1.129 455 D CA -0.755 53.251 54.000 0.011 0.000 0.877 455 D CB 0.941 41.835 40.800 0.158 0.000 1.082 455 D HN 0.563 nan 8.370 nan 0.000 0.537 456 L N 3.238 124.405 121.223 -0.093 0.000 2.051 456 L HA -0.241 4.117 4.340 0.029 0.000 0.214 456 L C 1.855 178.586 176.870 -0.230 0.000 1.076 456 L CA 1.888 56.651 54.840 -0.129 0.000 0.758 456 L CB -0.142 41.818 42.059 -0.165 0.000 0.890 456 L HN 0.509 nan 8.230 nan 0.000 0.433 457 A N -0.942 121.669 122.820 -0.349 0.000 2.131 457 A HA -0.178 4.160 4.320 0.029 0.000 0.220 457 A C 1.972 179.526 177.584 -0.050 0.000 1.158 457 A CA 1.333 53.124 52.037 -0.410 0.000 0.665 457 A CB -0.216 18.623 19.000 -0.269 0.000 0.795 457 A HN 0.350 nan 8.150 nan 0.000 0.460 458 K N -1.161 119.228 120.400 -0.017 0.000 2.358 458 K HA 0.296 4.633 4.320 0.029 0.000 0.197 458 K C 1.502 178.127 176.600 0.040 0.000 1.025 458 K CA 0.168 56.475 56.287 0.034 0.000 1.104 458 K CB -0.057 32.475 32.500 0.053 0.000 0.855 458 K HN 0.567 nan 8.250 nan 0.000 0.531 459 M N 1.243 120.861 119.600 0.030 0.000 2.099 459 M HA -0.089 4.409 4.480 0.029 0.000 0.262 459 M C -0.837 175.486 176.300 0.038 0.000 1.067 459 M CA 1.877 57.205 55.300 0.048 0.000 1.124 459 M CB -0.803 31.832 32.600 0.059 0.000 1.353 459 M HN -0.150 nan 8.290 nan 0.000 0.410 460 P HA 0.185 nan 4.420 nan 0.000 0.278 460 P C -0.814 176.256 177.300 -0.384 0.000 1.502 460 P CA 0.506 63.546 63.100 -0.101 0.000 1.114 460 P CB 0.385 32.015 31.700 -0.116 0.000 1.541 461 H N -0.368 118.769 119.070 0.111 0.000 3.012 461 H HA 0.464 5.037 4.556 0.029 0.000 0.367 461 H C -1.109 174.243 175.328 0.040 0.000 1.211 461 H CA -0.756 55.332 56.048 0.067 0.000 1.139 461 H CB 2.368 32.140 29.762 0.017 0.000 1.838 461 H HN -0.064 nan 8.280 nan 0.000 0.550 462 L N 2.037 123.344 121.223 0.140 0.000 2.410 462 L HA 0.456 4.813 4.340 0.029 0.000 0.270 462 L C -1.499 175.390 176.870 0.032 0.000 0.983 462 L CA -0.428 54.460 54.840 0.080 0.000 0.822 462 L CB 1.649 43.750 42.059 0.070 0.000 1.285 462 L HN 0.477 nan 8.230 nan 0.000 0.409 463 L N 5.351 126.590 121.223 0.027 0.000 2.296 463 L HA 0.728 5.086 4.340 0.029 0.000 0.286 463 L C -1.097 175.810 176.870 0.060 0.000 1.023 463 L CA -0.730 54.120 54.840 0.016 0.000 0.812 463 L CB 1.922 43.989 42.059 0.013 0.000 1.223 463 L HN 0.380 nan 8.230 nan 0.000 0.421 464 V N 2.940 122.919 119.914 0.108 0.000 2.531 464 V HA 0.813 4.951 4.120 0.029 0.000 0.301 464 V C -0.295 175.908 176.094 0.181 0.000 1.034 464 V CA -0.521 61.851 62.300 0.120 0.000 0.865 464 V CB 1.638 33.547 31.823 0.144 0.000 0.995 464 V HN 0.821 nan 8.190 nan 0.000 0.424 465 A N 3.021 125.930 122.820 0.148 0.000 2.435 465 A HA 1.055 5.393 4.320 0.029 0.000 0.304 465 A C -0.148 177.558 177.584 0.204 0.000 1.064 465 A CA -0.225 51.908 52.037 0.160 0.000 0.727 465 A CB 2.244 21.313 19.000 0.114 0.000 1.284 465 A HN 1.656 nan 8.150 nan 0.000 0.415 466 G N 0.572 109.482 108.800 0.183 0.000 2.476 466 G HA2 0.578 4.555 3.960 0.029 0.000 0.309 466 G HA3 0.578 4.555 3.960 0.029 0.000 0.309 466 G C -0.480 174.479 174.900 0.099 0.000 1.575 466 G CA 0.160 45.379 45.100 0.198 0.000 0.913 466 G HN 1.287 nan 8.290 nan 0.000 0.623 467 T N -0.669 113.924 114.554 0.064 0.000 2.766 467 T HA 0.521 4.889 4.350 0.029 0.000 0.295 467 T C 1.270 175.974 174.700 0.007 0.000 1.024 467 T CA 0.289 62.404 62.100 0.025 0.000 1.018 467 T CB 1.029 69.905 68.868 0.014 0.000 1.002 467 T HN 1.592 nan 8.240 nan 0.000 0.532 468 T N -1.434 113.117 114.554 -0.006 0.000 2.908 468 T HA 0.404 4.772 4.350 0.029 0.000 0.301 468 T C 1.506 176.188 174.700 -0.029 0.000 1.019 468 T CA 0.116 62.206 62.100 -0.016 0.000 1.152 468 T CB -0.227 68.633 68.868 -0.013 0.000 0.966 468 T HN 1.912 nan 8.240 nan 0.000 0.540 469 G N 2.523 111.297 108.800 -0.044 0.000 2.194 469 G HA2 -0.339 3.638 3.960 0.029 0.000 0.236 469 G HA3 -0.339 3.638 3.960 0.029 0.000 0.236 469 G C 1.127 175.953 174.900 -0.123 0.000 0.987 469 G CA 0.718 45.774 45.100 -0.074 0.000 0.635 469 G HN 1.665 nan 8.290 nan 0.000 0.520 470 S N -0.170 115.476 115.700 -0.090 0.000 2.461 470 S HA 0.396 4.883 4.470 0.029 0.000 0.228 470 S C 2.147 176.618 174.600 -0.214 0.000 1.005 470 S CA 1.553 59.705 58.200 -0.081 0.000 0.942 470 S CB 0.138 63.366 63.200 0.046 0.000 0.776 470 S HN 2.403 nan 8.310 nan 0.000 0.514 471 G N 1.447 110.075 108.800 -0.286 0.000 2.145 471 G HA2 -0.218 3.760 3.960 0.029 0.000 0.176 471 G HA3 -0.218 3.760 3.960 0.029 0.000 0.176 471 G C 0.507 174.905 174.900 -0.837 0.000 1.013 471 G CA 0.308 45.167 45.100 -0.402 0.000 0.689 471 G HN 0.486 nan 8.290 nan 0.000 0.506 472 K N 0.422 120.424 120.400 -0.663 0.000 2.057 472 K HA 0.004 4.342 4.320 0.029 0.000 0.206 472 K C 2.524 178.999 176.600 -0.208 0.000 1.050 472 K CA 1.696 57.686 56.287 -0.496 0.000 0.935 472 K CB -0.275 32.207 32.500 -0.031 0.000 0.715 472 K HN 0.329 nan 8.250 nan 0.000 0.439 473 S N 0.720 116.334 115.700 -0.144 0.000 2.356 473 S HA -0.123 4.365 4.470 0.029 0.000 0.223 473 S C 2.009 176.549 174.600 -0.099 0.000 1.032 473 S CA 1.371 59.526 58.200 -0.074 0.000 1.005 473 S CB -0.237 62.935 63.200 -0.046 0.000 0.867 473 S HN 0.117 nan 8.310 nan 0.000 0.449 474 V N 1.729 121.552 119.914 -0.152 0.000 2.295 474 V HA -0.158 3.980 4.120 0.029 0.000 0.246 474 V C 2.640 178.618 176.094 -0.193 0.000 1.049 474 V CA 1.973 64.161 62.300 -0.185 0.000 1.024 474 V CB -1.498 30.217 31.823 -0.179 0.000 0.648 474 V HN 0.603 nan 8.190 nan 0.000 0.447 475 G N -0.555 108.133 108.800 -0.187 0.000 2.462 475 G HA2 -0.187 3.791 3.960 0.029 0.000 0.220 475 G HA3 -0.187 3.791 3.960 0.029 0.000 0.220 475 G C 1.609 176.509 174.900 0.000 0.000 1.121 475 G CA 1.208 46.291 45.100 -0.030 0.000 0.758 475 G HN 0.411 nan 8.290 nan 0.000 0.559 476 V N 1.132 121.040 119.914 -0.010 0.000 2.379 476 V HA -0.132 4.006 4.120 0.029 0.000 0.245 476 V C 2.602 178.659 176.094 -0.062 0.000 1.044 476 V CA 1.546 63.841 62.300 -0.009 0.000 1.036 476 V CB -0.366 31.459 31.823 0.004 0.000 0.664 476 V HN 0.300 nan 8.190 nan 0.000 0.453 477 N N 0.811 119.469 118.700 -0.069 0.000 2.120 477 N HA -0.135 4.623 4.740 0.029 0.000 0.188 477 N C 1.931 177.342 175.510 -0.165 0.000 1.024 477 N CA 1.693 54.720 53.050 -0.039 0.000 0.852 477 N CB -0.419 38.038 38.487 -0.051 0.000 1.003 477 N HN 0.480 nan 8.380 nan 0.000 0.424 478 A N 1.061 123.683 122.820 -0.330 0.000 1.940 478 A HA -0.115 4.223 4.320 0.029 0.000 0.219 478 A C 2.344 179.757 177.584 -0.284 0.000 1.176 478 A CA 1.283 52.934 52.037 -0.644 0.000 0.631 478 A CB -0.459 18.163 19.000 -0.630 0.000 0.814 478 A HN 0.211 nan 8.150 nan 0.000 0.446 479 M N -0.836 118.685 119.600 -0.131 0.000 2.099 479 M HA -0.082 4.416 4.480 0.029 0.000 0.262 479 M C 2.145 178.430 176.300 -0.026 0.000 1.067 479 M CA 1.421 56.693 55.300 -0.047 0.000 1.124 479 M CB -0.420 32.159 32.600 -0.036 0.000 1.353 479 M HN 0.387 nan 8.290 nan 0.000 0.410 480 L N -0.416 120.767 121.223 -0.067 0.000 2.017 480 L HA -0.236 4.122 4.340 0.029 0.000 0.208 480 L C 2.346 179.213 176.870 -0.005 0.000 1.073 480 L CA 0.858 55.640 54.840 -0.097 0.000 0.745 480 L CB -0.589 41.323 42.059 -0.244 0.000 0.894 480 L HN 0.265 nan 8.230 nan 0.000 0.432 481 L N -0.661 120.607 121.223 0.075 0.000 2.131 481 L HA -0.182 4.176 4.340 0.029 0.000 0.210 481 L C 2.688 179.735 176.870 0.296 0.000 1.092 481 L CA 1.452 56.383 54.840 0.152 0.000 0.759 481 L CB -0.740 41.529 42.059 0.350 0.000 0.903 481 L HN 0.108 nan 8.230 nan 0.000 0.435 482 S N -0.633 115.279 115.700 0.354 0.000 2.383 482 S HA -0.152 4.336 4.470 0.029 0.000 0.229 482 S C 1.893 176.684 174.600 0.319 0.000 1.030 482 S CA 1.145 59.561 58.200 0.359 0.000 1.002 482 S CB -0.174 63.173 63.200 0.244 0.000 0.829 482 S HN 0.263 nan 8.310 nan 0.000 0.467 483 I N 1.390 122.052 120.570 0.153 0.000 2.162 483 I HA -0.057 4.131 4.170 0.029 0.000 0.238 483 I C 2.147 178.313 176.117 0.081 0.000 1.076 483 I CA 1.148 62.496 61.300 0.079 0.000 1.353 483 I CB -1.547 36.431 38.000 -0.038 0.000 1.063 483 I HN 0.268 nan 8.210 nan 0.000 0.408 484 L N -0.401 120.803 121.223 -0.032 0.000 2.263 484 L HA -0.201 4.157 4.340 0.029 0.000 0.216 484 L C 2.283 179.335 176.870 0.303 0.000 1.111 484 L CA 1.411 56.221 54.840 -0.051 0.000 0.773 484 L CB -0.568 41.386 42.059 -0.174 0.000 0.906 484 L HN 0.136 nan 8.230 nan 0.000 0.439 485 F N -0.704 119.444 119.950 0.329 0.000 2.765 485 F HA -0.026 4.519 4.527 0.031 0.000 0.302 485 F C 2.279 178.257 175.800 0.296 0.000 1.111 485 F CA 0.233 58.420 58.000 0.311 0.000 1.359 485 F CB 0.329 39.473 39.000 0.240 0.000 1.097 485 F HN -0.029 nan 8.300 nan 0.000 0.577 486 K N -1.210 119.449 120.400 0.432 0.000 2.511 486 K HA 0.205 4.543 4.320 0.029 0.000 0.209 486 K C 0.026 176.762 176.600 0.226 0.000 1.301 486 K CA 0.231 56.669 56.287 0.251 0.000 0.967 486 K CB 0.686 33.247 32.500 0.102 0.000 1.109 486 K HN -0.089 nan 8.250 nan 0.000 0.561 487 S N 0.426 116.286 115.700 0.267 0.000 2.568 487 S HA 0.303 4.791 4.470 0.029 0.000 0.293 487 S C -0.659 174.148 174.600 0.345 0.000 1.089 487 S CA -0.795 57.547 58.200 0.238 0.000 0.945 487 S CB 1.893 65.177 63.200 0.141 0.000 1.077 487 S HN 0.343 nan 8.310 nan 0.000 0.485 488 T N -0.494 114.208 114.554 0.247 0.000 2.927 488 T HA 0.448 4.816 4.350 0.029 0.000 0.281 488 T C -2.292 172.288 174.700 -0.201 0.000 0.998 488 T CA -2.090 60.088 62.100 0.131 0.000 1.019 488 T CB 0.883 69.869 68.868 0.197 0.000 1.061 488 T HN 0.145 nan 8.240 nan 0.000 0.518 489 P HA -0.110 nan 4.420 nan 0.000 0.220 489 P C 1.413 178.596 177.300 -0.195 0.000 1.144 489 P CA 1.244 63.981 63.100 -0.604 0.000 0.800 489 P CB -0.052 31.279 31.700 -0.614 0.000 0.772 490 S N -2.188 113.453 115.700 -0.098 0.000 2.558 490 S HA 0.074 4.561 4.470 0.029 0.000 0.217 490 S C 1.465 176.076 174.600 0.019 0.000 0.975 490 S CA 0.321 58.510 58.200 -0.019 0.000 0.912 490 S CB -0.496 62.706 63.200 0.004 0.000 0.776 490 S HN 0.220 nan 8.310 nan 0.000 0.526 491 E N 0.809 121.023 120.200 0.024 0.000 2.372 491 E HA 0.494 4.861 4.350 0.029 0.000 0.201 491 E C 0.242 176.877 176.600 0.059 0.000 0.938 491 E CA 0.358 56.790 56.400 0.053 0.000 0.944 491 E CB 0.970 30.711 29.700 0.068 0.000 0.937 491 E HN 0.536 nan 8.360 nan 0.000 0.495 492 A N 1.185 124.040 122.820 0.059 0.000 2.465 492 A HA 0.608 4.945 4.320 0.029 0.000 0.292 492 A C -1.038 176.596 177.584 0.084 0.000 1.041 492 A CA -0.845 51.237 52.037 0.075 0.000 0.718 492 A CB 1.362 20.408 19.000 0.077 0.000 1.266 492 A HN -0.106 nan 8.150 nan 0.000 0.403 493 R N 0.820 121.361 120.500 0.068 0.000 2.832 493 R HA 0.825 5.183 4.340 0.029 0.000 0.271 493 R C -1.192 175.135 176.300 0.045 0.000 0.996 493 R CA -0.711 55.424 56.100 0.058 0.000 0.977 493 R CB 1.507 31.840 30.300 0.054 0.000 1.168 493 R HN 0.700 nan 8.270 nan 0.000 0.482 494 L N 1.884 123.120 121.223 0.022 0.000 2.388 494 L HA 0.620 4.978 4.340 0.029 0.000 0.264 494 L C -0.387 176.459 176.870 -0.041 0.000 0.998 494 L CA -0.750 54.080 54.840 -0.017 0.000 0.817 494 L CB 2.287 44.306 42.059 -0.066 0.000 1.338 494 L HN 0.380 nan 8.230 nan 0.000 0.414 495 I N 2.790 123.334 120.570 -0.044 0.000 2.439 495 I HA 0.412 4.600 4.170 0.029 0.000 0.285 495 I C -0.705 175.371 176.117 -0.067 0.000 1.021 495 I CA -0.233 61.025 61.300 -0.070 0.000 1.091 495 I CB 1.827 39.802 38.000 -0.041 0.000 1.242 495 I HN 0.490 nan 8.210 nan 0.000 0.439 496 M N 7.417 126.964 119.600 -0.087 0.000 2.114 496 M HA 0.520 5.018 4.480 0.029 0.000 0.332 496 M C -0.843 175.421 176.300 -0.059 0.000 1.014 496 M CA -0.453 54.798 55.300 -0.082 0.000 0.956 496 M CB 1.982 34.518 32.600 -0.107 0.000 1.551 496 M HN 0.385 nan 8.290 nan 0.000 0.427 497 I N 2.693 123.241 120.570 -0.035 0.000 2.330 497 I HA 0.224 4.411 4.170 0.029 0.000 0.289 497 I C -0.380 175.735 176.117 -0.002 0.000 1.001 497 I CA -0.223 61.068 61.300 -0.016 0.000 1.193 497 I CB 1.156 39.158 38.000 0.003 0.000 1.345 497 I HN 0.528 nan 8.210 nan 0.000 0.461 498 D N 8.984 129.383 120.400 -0.002 0.000 2.434 498 D HA 0.259 4.916 4.640 0.029 0.000 0.275 498 D C -1.514 174.791 176.300 0.009 0.000 1.172 498 D CA -2.146 51.859 54.000 0.008 0.000 0.916 498 D CB 1.334 42.140 40.800 0.011 0.000 1.041 498 D HN 0.193 nan 8.370 nan 0.000 0.501 499 P HA -0.163 nan 4.420 nan 0.000 0.222 499 P C -0.360 176.943 177.300 0.005 0.000 1.142 499 P CA 0.782 63.888 63.100 0.010 0.000 0.788 499 P CB 0.279 31.987 31.700 0.014 0.000 0.767 500 K N -0.003 120.402 120.400 0.008 0.000 2.425 500 K HA 0.345 4.683 4.320 0.029 0.000 0.259 500 K C 0.374 176.981 176.600 0.011 0.000 0.978 500 K CA -0.782 55.509 56.287 0.007 0.000 0.883 500 K CB 0.846 33.350 32.500 0.006 0.000 1.110 500 K HN -0.209 nan 8.250 nan 0.000 0.436 501 M N 3.341 122.947 119.600 0.009 0.000 2.886 501 M HA -0.086 4.411 4.480 0.029 0.000 0.199 501 M C 0.845 177.156 176.300 0.019 0.000 1.044 501 M CA 0.748 56.056 55.300 0.013 0.000 1.095 501 M CB -0.686 31.920 32.600 0.010 0.000 1.746 501 M HN 0.614 nan 8.290 nan 0.000 0.491 502 L N -0.725 120.510 121.223 0.020 0.000 2.575 502 L HA 0.082 4.440 4.340 0.029 0.000 0.188 502 L C 1.947 178.839 176.870 0.037 0.000 1.290 502 L CA 0.405 55.259 54.840 0.023 0.000 2.165 502 L CB -0.201 41.868 42.059 0.016 0.000 1.984 502 L HN 0.087 nan 8.230 nan 0.000 1.006 503 E N 0.698 120.921 120.200 0.038 0.000 2.095 503 E HA -0.288 4.079 4.350 0.029 0.000 0.212 503 E C 2.000 178.667 176.600 0.111 0.000 1.044 503 E CA 1.964 58.399 56.400 0.058 0.000 0.857 503 E CB -0.664 29.062 29.700 0.043 0.000 0.764 503 E HN 0.526 nan 8.360 nan 0.000 0.462 504 L N 0.707 121.990 121.223 0.099 0.000 2.492 504 L HA 0.024 4.381 4.340 0.029 0.000 0.223 504 L C 2.091 179.084 176.870 0.204 0.000 1.132 504 L CA 0.154 55.086 54.840 0.154 0.000 0.850 504 L CB -0.061 42.010 42.059 0.021 0.000 0.966 504 L HN -0.046 nan 8.230 nan 0.000 0.454 505 S N 0.324 116.097 115.700 0.121 0.000 2.500 505 S HA -0.080 4.408 4.470 0.029 0.000 0.239 505 S C 1.855 176.516 174.600 0.102 0.000 0.989 505 S CA 0.585 58.843 58.200 0.096 0.000 0.951 505 S CB -0.110 63.124 63.200 0.056 0.000 0.759 505 S HN 0.323 nan 8.310 nan 0.000 0.523 506 I N 0.519 121.153 120.570 0.107 0.000 2.830 506 I HA -0.046 4.142 4.170 0.029 0.000 0.263 506 I C 0.484 176.546 176.117 -0.091 0.000 1.230 506 I CA 1.148 62.447 61.300 -0.002 0.000 1.480 506 I CB -0.428 37.524 38.000 -0.081 0.000 1.095 506 I HN 0.290 nan 8.210 nan 0.000 0.455 507 Y N 0.829 121.135 120.300 0.009 0.000 2.466 507 Y HA 0.162 4.729 4.550 0.029 0.000 0.272 507 Y C 0.889 176.801 175.900 0.019 0.000 1.169 507 Y CA -0.523 57.576 58.100 -0.001 0.000 1.285 507 Y CB -0.327 38.117 38.460 -0.027 0.000 1.078 507 Y HN 0.067 nan 8.280 nan 0.000 0.523 508 E N 0.519 120.812 120.200 0.155 0.000 2.568 508 E HA 0.202 4.570 4.350 0.029 0.000 0.262 508 E C 1.396 178.074 176.600 0.130 0.000 0.961 508 E CA 1.292 57.773 56.400 0.135 0.000 0.945 508 E CB 0.122 29.883 29.700 0.102 0.000 0.924 508 E HN 0.525 nan 8.360 nan 0.000 0.467 509 G N 3.579 112.484 108.800 0.175 0.000 2.268 509 G HA2 -0.313 3.664 3.960 0.029 0.000 0.240 509 G HA3 -0.313 3.664 3.960 0.029 0.000 0.240 509 G C 0.629 175.587 174.900 0.097 0.000 1.010 509 G CA 0.111 45.283 45.100 0.120 0.000 0.618 509 G HN 0.893 nan 8.290 nan 0.000 0.516 510 I N -0.173 120.474 120.570 0.128 0.000 2.815 510 I HA 0.308 4.496 4.170 0.029 0.000 0.291 510 I C -0.089 176.089 176.117 0.103 0.000 1.209 510 I CA -0.930 60.451 61.300 0.134 0.000 1.431 510 I CB 0.732 38.806 38.000 0.123 0.000 1.351 510 I HN 0.012 nan 8.210 nan 0.000 0.585 511 P HA -0.179 nan 4.420 nan 0.000 0.223 511 P C 0.890 178.103 177.300 -0.145 0.000 1.144 511 P CA 1.720 64.777 63.100 -0.071 0.000 0.783 511 P CB -0.153 31.485 31.700 -0.104 0.000 0.771 512 H N -0.464 118.486 119.070 -0.201 0.000 2.462 512 H HA 0.116 4.690 4.556 0.029 0.000 0.292 512 H C 1.106 176.388 175.328 -0.078 0.000 1.049 512 H CA 0.054 55.990 56.048 -0.186 0.000 1.334 512 H CB -0.968 28.623 29.762 -0.284 0.000 1.404 512 H HN 0.112 nan 8.280 nan 0.000 0.544 513 L N 1.484 122.773 121.223 0.110 0.000 2.513 513 L HA -0.060 4.298 4.340 0.029 0.000 0.272 513 L C 0.919 177.858 176.870 0.115 0.000 1.187 513 L CA 0.093 54.993 54.840 0.101 0.000 0.895 513 L CB 0.682 42.851 42.059 0.183 0.000 1.147 513 L HN 0.310 nan 8.230 nan 0.000 0.483 514 L N 3.687 124.897 121.223 -0.022 0.000 2.492 514 L HA 0.036 4.393 4.340 0.029 0.000 0.223 514 L C 0.584 177.347 176.870 -0.177 0.000 1.132 514 L CA 0.113 54.896 54.840 -0.095 0.000 0.850 514 L CB -0.075 41.836 42.059 -0.247 0.000 0.966 514 L HN 0.844 nan 8.230 nan 0.000 0.454 515 C N -5.980 113.125 119.300 -0.324 0.000 3.259 515 C HA 0.535 5.012 4.460 0.029 0.000 0.344 515 C C -2.832 171.594 174.990 -0.940 0.000 1.401 515 C CA -1.869 56.708 59.018 -0.734 0.000 1.219 515 C CB 0.976 28.425 27.740 -0.484 0.000 1.521 515 C HN -0.225 nan 8.230 nan 0.000 0.455 516 P HA 0.252 nan 4.420 nan 0.000 0.271 516 P C -0.438 176.699 177.300 -0.272 0.000 1.233 516 P CA -0.158 62.598 63.100 -0.573 0.000 0.789 516 P CB 0.314 31.787 31.700 -0.377 0.000 0.951 517 V N 2.061 121.902 119.914 -0.123 0.000 2.493 517 V HA -0.048 4.090 4.120 0.029 0.000 0.292 517 V C 0.416 176.462 176.094 -0.081 0.000 1.016 517 V CA 0.174 62.430 62.300 -0.073 0.000 1.097 517 V CB -0.048 31.769 31.823 -0.009 0.000 0.947 517 V HN 0.203 nan 8.190 nan 0.000 0.479 518 V N 5.401 125.264 119.914 -0.085 0.000 2.446 518 V HA 0.065 4.202 4.120 0.029 0.000 0.276 518 V C 1.146 177.217 176.094 -0.039 0.000 1.030 518 V CA 0.491 62.748 62.300 -0.071 0.000 1.033 518 V CB 0.526 32.307 31.823 -0.069 0.000 0.993 518 V HN 1.052 nan 8.190 nan 0.000 0.477 519 T N 1.686 116.220 114.554 -0.034 0.000 3.018 519 T HA 0.025 4.392 4.350 0.029 0.000 0.246 519 T C 0.740 175.432 174.700 -0.014 0.000 1.026 519 T CA 0.145 62.234 62.100 -0.017 0.000 1.081 519 T CB 0.076 68.936 68.868 -0.013 0.000 0.970 519 T HN 0.825 nan 8.240 nan 0.000 0.475 520 D N 1.559 121.948 120.400 -0.019 0.000 2.317 520 D HA 0.050 4.708 4.640 0.029 0.000 0.252 520 D C 1.031 177.325 176.300 -0.010 0.000 1.174 520 D CA -0.256 53.736 54.000 -0.013 0.000 0.866 520 D CB 1.088 41.878 40.800 -0.016 0.000 1.127 520 D HN -0.053 nan 8.370 nan 0.000 0.467 521 M N 3.746 123.344 119.600 -0.003 0.000 2.213 521 M HA -0.117 4.380 4.480 0.029 0.000 0.263 521 M C 1.793 178.095 176.300 0.003 0.000 1.062 521 M CA 1.091 56.392 55.300 0.003 0.000 1.105 521 M CB -0.800 31.804 32.600 0.007 0.000 1.385 521 M HN 0.386 nan 8.290 nan 0.000 0.417 522 K N 0.449 120.849 120.400 0.001 0.000 2.097 522 K HA -0.127 4.211 4.320 0.029 0.000 0.206 522 K C 1.947 178.548 176.600 0.001 0.000 1.049 522 K CA 1.193 57.481 56.287 0.003 0.000 0.933 522 K CB -0.411 32.089 32.500 0.001 0.000 0.717 522 K HN 0.530 nan 8.250 nan 0.000 0.442 523 E N 0.434 120.629 120.200 -0.008 0.000 2.072 523 E HA -0.123 4.245 4.350 0.029 0.000 0.191 523 E C 2.009 178.600 176.600 -0.015 0.000 0.985 523 E CA 0.927 57.316 56.400 -0.018 0.000 0.801 523 E CB -0.087 29.591 29.700 -0.035 0.000 0.750 523 E HN 0.281 nan 8.360 nan 0.000 0.452 524 A N 1.562 124.375 122.820 -0.011 0.000 1.940 524 A HA -0.173 4.164 4.320 0.029 0.000 0.219 524 A C 2.388 179.981 177.584 0.015 0.000 1.176 524 A CA 1.738 53.773 52.037 -0.003 0.000 0.631 524 A CB -0.608 18.394 19.000 0.004 0.000 0.814 524 A HN 0.303 nan 8.150 nan 0.000 0.446 525 A N 0.403 123.233 122.820 0.017 0.000 1.902 525 A HA -0.214 4.124 4.320 0.029 0.000 0.217 525 A C 1.925 179.532 177.584 0.038 0.000 1.181 525 A CA 1.798 53.850 52.037 0.025 0.000 0.623 525 A CB -0.630 18.382 19.000 0.020 0.000 0.818 525 A HN 0.565 nan 8.150 nan 0.000 0.443 526 N N 0.537 119.258 118.700 0.035 0.000 2.166 526 N HA -0.107 4.651 4.740 0.029 0.000 0.186 526 N C 1.878 177.449 175.510 0.101 0.000 1.019 526 N CA 1.525 54.610 53.050 0.058 0.000 0.856 526 N CB -0.634 37.876 38.487 0.038 0.000 0.993 526 N HN 0.477 nan 8.380 nan 0.000 0.426 527 A N 1.432 124.288 122.820 0.061 0.000 1.940 527 A HA -0.074 4.264 4.320 0.029 0.000 0.219 527 A C 2.378 180.068 177.584 0.177 0.000 1.176 527 A CA 0.952 53.038 52.037 0.082 0.000 0.631 527 A CB -0.683 18.314 19.000 -0.006 0.000 0.814 527 A HN 0.208 nan 8.150 nan 0.000 0.446 528 L N -1.519 119.769 121.223 0.108 0.000 2.056 528 L HA -0.140 4.218 4.340 0.029 0.000 0.207 528 L C 2.882 179.808 176.870 0.093 0.000 1.078 528 L CA 1.266 56.160 54.840 0.090 0.000 0.749 528 L CB -0.476 41.608 42.059 0.043 0.000 0.901 528 L HN 0.367 nan 8.230 nan 0.000 0.433 529 R N -0.881 119.675 120.500 0.093 0.000 2.081 529 R HA -0.235 4.123 4.340 0.029 0.000 0.235 529 R C 2.117 178.470 176.300 0.089 0.000 1.131 529 R CA 2.008 58.149 56.100 0.069 0.000 0.960 529 R CB -0.467 29.870 30.300 0.063 0.000 0.856 529 R HN 0.390 nan 8.270 nan 0.000 0.436 530 W N 1.373 122.664 121.300 -0.015 0.000 2.335 530 W HA -0.216 4.450 4.660 0.010 0.000 0.311 530 W C 2.095 178.606 176.519 -0.012 0.000 1.213 530 W CA 1.965 59.303 57.345 -0.013 0.000 1.274 530 W CB -0.250 29.201 29.460 -0.014 0.000 1.148 530 W HN -0.065 nan 8.180 nan 0.000 0.498 531 S N 0.180 115.991 115.700 0.186 0.000 2.382 531 S HA -0.216 4.272 4.470 0.029 0.000 0.228 531 S C 1.782 176.290 174.600 -0.154 0.000 1.027 531 S CA 1.636 59.835 58.200 -0.002 0.000 0.991 531 S CB -0.854 62.439 63.200 0.155 0.000 0.823 531 S HN 0.185 nan 8.310 nan 0.000 0.469 532 V N 2.007 121.864 119.914 -0.095 0.000 2.358 532 V HA -0.165 3.973 4.120 0.029 0.000 0.246 532 V C 2.667 178.667 176.094 -0.157 0.000 1.047 532 V CA 1.580 63.820 62.300 -0.099 0.000 1.035 532 V CB -1.310 30.475 31.823 -0.063 0.000 0.658 532 V HN 0.541 nan 8.190 nan 0.000 0.452 533 A N 0.340 123.025 122.820 -0.225 0.000 1.858 533 A HA -0.249 4.089 4.320 0.029 0.000 0.216 533 A C 2.224 179.593 177.584 -0.359 0.000 1.190 533 A CA 1.996 53.875 52.037 -0.264 0.000 0.617 533 A CB -0.612 18.217 19.000 -0.285 0.000 0.827 533 A HN 0.521 nan 8.150 nan 0.000 0.443 534 E N -0.028 119.788 120.200 -0.641 0.000 2.130 534 E HA -0.244 4.124 4.350 0.029 0.000 0.196 534 E C 1.942 178.335 176.600 -0.346 0.000 0.998 534 E CA 1.887 57.893 56.400 -0.657 0.000 0.806 534 E CB -0.445 28.552 29.700 -1.170 0.000 0.738 534 E HN 0.612 nan 8.360 nan 0.000 0.459 535 M N -0.037 119.415 119.600 -0.248 0.000 2.086 535 M HA -0.165 4.332 4.480 0.029 0.000 0.261 535 M C 1.662 177.987 176.300 0.042 0.000 1.067 535 M CA 1.828 57.080 55.300 -0.080 0.000 1.116 535 M CB -0.106 32.488 32.600 -0.011 0.000 1.348 535 M HN 0.017 nan 8.290 nan 0.000 0.407 536 E N 0.287 120.478 120.200 -0.015 0.000 2.077 536 E HA -0.253 4.115 4.350 0.029 0.000 0.193 536 E C 2.066 178.666 176.600 0.000 0.000 0.989 536 E CA 1.313 57.722 56.400 0.016 0.000 0.800 536 E CB -0.622 29.047 29.700 -0.052 0.000 0.746 536 E HN 0.605 nan 8.360 nan 0.000 0.452 537 R N 1.190 121.639 120.500 -0.085 0.000 2.081 537 R HA -0.105 4.252 4.340 0.029 0.000 0.235 537 R C 2.329 178.560 176.300 -0.116 0.000 1.131 537 R CA 1.199 57.240 56.100 -0.098 0.000 0.960 537 R CB 0.002 30.217 30.300 -0.141 0.000 0.856 537 R HN 0.056 nan 8.270 nan 0.000 0.436 538 R N -0.840 119.556 120.500 -0.172 0.000 2.081 538 R HA -0.157 4.200 4.340 0.029 0.000 0.235 538 R C 2.239 178.383 176.300 -0.260 0.000 1.131 538 R CA 1.816 57.746 56.100 -0.284 0.000 0.960 538 R CB -0.516 29.567 30.300 -0.362 0.000 0.856 538 R HN 0.323 nan 8.270 nan 0.000 0.436 539 Y N 0.646 120.868 120.300 -0.130 0.000 2.165 539 Y HA -0.218 4.348 4.550 0.028 0.000 0.286 539 Y C 2.717 178.575 175.900 -0.069 0.000 1.155 539 Y CA 1.464 59.510 58.100 -0.089 0.000 1.164 539 Y CB -0.130 38.285 38.460 -0.075 0.000 0.978 539 Y HN -0.011 nan 8.280 nan 0.000 0.513 540 R N 0.034 120.579 120.500 0.076 0.000 2.083 540 R HA -0.209 4.149 4.340 0.029 0.000 0.237 540 R C 2.300 178.607 176.300 0.012 0.000 1.137 540 R CA 1.600 57.721 56.100 0.035 0.000 0.951 540 R CB -0.660 29.645 30.300 0.009 0.000 0.851 540 R HN 0.369 nan 8.270 nan 0.000 0.434 541 L N 0.387 121.589 121.223 -0.035 0.000 1.970 541 L HA -0.270 4.087 4.340 0.029 0.000 0.212 541 L C 2.436 179.313 176.870 0.012 0.000 1.071 541 L CA 1.690 56.510 54.840 -0.034 0.000 0.751 541 L CB -0.172 41.791 42.059 -0.160 0.000 0.889 541 L HN 0.332 nan 8.230 nan 0.000 0.432 542 M N -1.103 118.467 119.600 -0.050 0.000 2.202 542 M HA -0.228 4.270 4.480 0.029 0.000 0.262 542 M C 2.288 178.624 176.300 0.059 0.000 1.063 542 M CA 1.688 57.002 55.300 0.023 0.000 1.097 542 M CB -0.559 32.002 32.600 -0.066 0.000 1.382 542 M HN 0.417 nan 8.290 nan 0.000 0.413 543 A N 0.556 123.409 122.820 0.054 0.000 1.877 543 A HA -0.037 4.301 4.320 0.029 0.000 0.216 543 A C 2.415 180.032 177.584 0.055 0.000 1.186 543 A CA 1.899 53.973 52.037 0.061 0.000 0.620 543 A CB -0.936 18.101 19.000 0.060 0.000 0.822 543 A HN 0.488 nan 8.150 nan 0.000 0.443 544 A N -0.763 122.091 122.820 0.057 0.000 1.933 544 A HA -0.105 4.233 4.320 0.029 0.000 0.218 544 A C 2.103 179.727 177.584 0.067 0.000 1.175 544 A CA 1.863 53.934 52.037 0.057 0.000 0.628 544 A CB -0.467 18.569 19.000 0.061 0.000 0.814 544 A HN 0.464 nan 8.150 nan 0.000 0.444 545 M N -1.493 118.162 119.600 0.092 0.000 2.492 545 M HA 0.093 4.591 4.480 0.029 0.000 0.262 545 M C 1.488 177.829 176.300 0.068 0.000 1.090 545 M CA 1.117 56.475 55.300 0.097 0.000 1.110 545 M CB -1.132 31.574 32.600 0.177 0.000 1.407 545 M HN 0.799 nan 8.290 nan 0.000 0.470 546 G N 1.503 110.341 108.800 0.063 0.000 2.182 546 G HA2 -0.172 3.806 3.960 0.029 0.000 0.248 546 G HA3 -0.172 3.806 3.960 0.029 0.000 0.248 546 G C -0.127 174.804 174.900 0.051 0.000 1.042 546 G CA 0.050 45.179 45.100 0.048 0.000 0.775 546 G HN 0.352 nan 8.290 nan 0.000 0.501 547 V N -0.687 119.268 119.914 0.068 0.000 2.815 547 V HA 0.541 4.678 4.120 0.029 0.000 0.314 547 V C 1.414 177.541 176.094 0.056 0.000 1.064 547 V CA -0.737 61.605 62.300 0.070 0.000 0.952 547 V CB 1.794 33.686 31.823 0.116 0.000 1.020 547 V HN 0.309 nan 8.190 nan 0.000 0.439 548 R N 1.501 122.030 120.500 0.047 0.000 2.254 548 R HA 0.209 4.567 4.340 0.029 0.000 0.195 548 R C -0.152 176.158 176.300 0.016 0.000 0.957 548 R CA 0.513 56.638 56.100 0.042 0.000 1.024 548 R CB 0.178 30.503 30.300 0.042 0.000 0.952 548 R HN 0.954 nan 8.270 nan 0.000 0.484 549 N N -2.551 116.153 118.700 0.007 0.000 3.227 549 N HA -0.036 4.722 4.740 0.029 0.000 0.241 549 N C -0.013 175.500 175.510 0.005 0.000 1.480 549 N CA -0.698 52.331 53.050 -0.035 0.000 0.886 549 N CB 0.281 38.766 38.487 -0.003 0.000 1.406 549 N HN -0.216 nan 8.380 nan 0.000 0.514 550 L N 0.061 121.266 121.223 -0.030 0.000 2.051 550 L HA -0.103 4.254 4.340 0.029 0.000 0.214 550 L C 2.149 179.101 176.870 0.137 0.000 1.076 550 L CA 2.778 57.641 54.840 0.037 0.000 0.758 550 L CB -1.181 40.883 42.059 0.009 0.000 0.890 550 L HN 0.846 nan 8.230 nan 0.000 0.433 551 A N -0.750 122.122 122.820 0.087 0.000 1.851 551 A HA -0.120 4.218 4.320 0.029 0.000 0.216 551 A C 2.388 180.018 177.584 0.077 0.000 1.195 551 A CA 1.832 53.916 52.037 0.077 0.000 0.622 551 A CB -1.675 17.356 19.000 0.052 0.000 0.831 551 A HN 0.523 nan 8.150 nan 0.000 0.444 552 G N -1.377 107.467 108.800 0.073 0.000 2.442 552 G HA2 -0.248 3.730 3.960 0.029 0.000 0.219 552 G HA3 -0.248 3.730 3.960 0.029 0.000 0.219 552 G C 1.462 176.407 174.900 0.075 0.000 1.141 552 G CA 1.234 46.369 45.100 0.059 0.000 0.763 552 G HN 0.524 nan 8.290 nan 0.000 0.554 553 F N 1.924 121.861 119.950 -0.021 0.000 2.075 553 F HA -0.094 4.451 4.527 0.031 0.000 0.297 553 F C 2.362 178.154 175.800 -0.013 0.000 1.113 553 F CA 2.104 60.091 58.000 -0.022 0.000 1.218 553 F CB -0.565 38.413 39.000 -0.036 0.000 0.984 553 F HN 0.195 nan 8.300 nan 0.000 0.472 554 N N -0.325 118.389 118.700 0.023 0.000 2.289 554 N HA -0.159 4.599 4.740 0.029 0.000 0.184 554 N C 1.797 177.229 175.510 -0.130 0.000 1.016 554 N CA 0.925 53.920 53.050 -0.092 0.000 0.872 554 N CB -0.084 38.449 38.487 0.076 0.000 0.973 554 N HN 0.336 nan 8.380 nan 0.000 0.433 555 R N 1.037 121.489 120.500 -0.080 0.000 2.061 555 R HA -0.063 4.295 4.340 0.029 0.000 0.230 555 R C 2.098 178.329 176.300 -0.115 0.000 1.140 555 R CA 1.058 57.116 56.100 -0.070 0.000 0.940 555 R CB -0.222 30.056 30.300 -0.036 0.000 0.839 555 R HN -0.011 nan 8.270 nan 0.000 0.429 556 K N 0.638 120.954 120.400 -0.140 0.000 2.052 556 K HA -0.202 4.135 4.320 0.029 0.000 0.215 556 K C 1.972 178.447 176.600 -0.208 0.000 1.053 556 K CA 1.760 57.951 56.287 -0.160 0.000 0.934 556 K CB -0.782 31.610 32.500 -0.179 0.000 0.717 556 K HN 0.083 nan 8.250 nan 0.000 0.450 557 V N 0.385 120.092 119.914 -0.344 0.000 2.515 557 V HA -0.216 3.922 4.120 0.029 0.000 0.250 557 V C 2.184 178.173 176.094 -0.176 0.000 1.058 557 V CA 2.013 64.125 62.300 -0.314 0.000 1.064 557 V CB -0.257 31.274 31.823 -0.488 0.000 0.675 557 V HN 0.387 nan 8.190 nan 0.000 0.461 558 K N -0.464 119.848 120.400 -0.146 0.000 2.007 558 K HA -0.172 4.166 4.320 0.029 0.000 0.206 558 K C 1.901 178.460 176.600 -0.068 0.000 1.047 558 K CA 1.878 58.114 56.287 -0.085 0.000 0.937 558 K CB -0.294 32.169 32.500 -0.062 0.000 0.718 558 K HN 0.513 nan 8.250 nan 0.000 0.438 559 D N 0.736 121.094 120.400 -0.069 0.000 2.116 559 D HA -0.214 4.444 4.640 0.029 0.000 0.193 559 D C 1.792 178.060 176.300 -0.052 0.000 0.998 559 D CA 1.588 55.556 54.000 -0.053 0.000 0.836 559 D CB -0.471 40.299 40.800 -0.051 0.000 0.951 559 D HN 0.359 nan 8.370 nan 0.000 0.449 560 A N 0.996 123.776 122.820 -0.067 0.000 1.917 560 A HA -0.275 4.062 4.320 0.029 0.000 0.219 560 A C 2.097 179.652 177.584 -0.048 0.000 1.182 560 A CA 1.971 53.973 52.037 -0.059 0.000 0.633 560 A CB -0.644 18.311 19.000 -0.075 0.000 0.819 560 A HN 0.293 nan 8.150 nan 0.000 0.448 561 E N -0.617 119.552 120.200 -0.052 0.000 2.107 561 E HA -0.156 4.211 4.350 0.029 0.000 0.191 561 E C 1.899 178.481 176.600 -0.030 0.000 0.982 561 E CA 1.136 57.512 56.400 -0.039 0.000 0.809 561 E CB -0.160 29.516 29.700 -0.040 0.000 0.756 561 E HN 0.746 nan 8.360 nan 0.000 0.459 562 E N 0.223 120.405 120.200 -0.031 0.000 2.347 562 E HA -0.057 4.311 4.350 0.029 0.000 0.196 562 E C 1.044 177.632 176.600 -0.022 0.000 1.008 562 E CA 0.534 56.919 56.400 -0.024 0.000 0.852 562 E CB 0.186 29.872 29.700 -0.023 0.000 0.783 562 E HN 0.110 nan 8.360 nan 0.000 0.505 563 A N 0.127 122.932 122.820 -0.025 0.000 2.577 563 A HA 0.424 4.762 4.320 0.029 0.000 0.280 563 A C 1.539 179.111 177.584 -0.020 0.000 1.331 563 A CA 0.400 52.424 52.037 -0.021 0.000 0.935 563 A CB -0.361 18.625 19.000 -0.023 0.000 1.082 563 A HN 0.258 nan 8.150 nan 0.000 0.525 564 G N -0.307 108.481 108.800 -0.020 0.000 2.300 564 G HA2 -0.326 3.652 3.960 0.029 0.000 0.267 564 G HA3 -0.326 3.652 3.960 0.029 0.000 0.267 564 G C 0.597 175.485 174.900 -0.020 0.000 0.980 564 G CA 1.266 46.355 45.100 -0.018 0.000 0.635 564 G HN 0.782 nan 8.290 nan 0.000 0.552 565 T N 4.021 118.562 114.554 -0.022 0.000 3.400 565 T HA 0.499 4.867 4.350 0.029 0.000 0.364 565 T C -1.925 172.757 174.700 -0.030 0.000 1.636 565 T CA -0.593 61.493 62.100 -0.023 0.000 1.211 565 T CB 1.805 70.661 68.868 -0.020 0.000 1.180 565 T HN 0.376 nan 8.240 nan 0.000 0.730 566 P HA 0.141 nan 4.420 nan 0.000 0.267 566 P C -0.133 177.143 177.300 -0.040 0.000 1.200 566 P CA -0.366 62.711 63.100 -0.040 0.000 0.772 566 P CB 1.091 32.770 31.700 -0.035 0.000 0.855 567 L N 1.053 122.246 121.223 -0.051 0.000 2.439 567 L HA 0.397 4.755 4.340 0.029 0.000 0.261 567 L C 1.291 178.144 176.870 -0.027 0.000 1.153 567 L CA -0.056 54.758 54.840 -0.042 0.000 0.808 567 L CB 0.776 42.796 42.059 -0.066 0.000 1.126 567 L HN 0.413 nan 8.230 nan 0.000 0.460 568 T N -0.481 114.067 114.554 -0.010 0.000 2.887 568 T HA 0.124 4.491 4.350 0.029 0.000 0.288 568 T C -0.540 174.179 174.700 0.032 0.000 1.021 568 T CA -0.735 61.359 62.100 -0.008 0.000 1.000 568 T CB 1.253 70.104 68.868 -0.028 0.000 1.034 568 T HN 0.572 nan 8.240 nan 0.000 0.467 569 D N 4.604 125.028 120.400 0.040 0.000 2.455 569 D HA 0.022 4.679 4.640 0.029 0.000 0.265 569 D C -1.038 175.343 176.300 0.134 0.000 1.284 569 D CA -1.269 52.791 54.000 0.100 0.000 0.944 569 D CB 1.361 42.227 40.800 0.109 0.000 1.121 569 D HN 0.374 nan 8.370 nan 0.000 0.525 570 P HA -0.070 nan 4.420 nan 0.000 0.229 570 P C 1.258 178.627 177.300 0.114 0.000 1.160 570 P CA 0.449 63.615 63.100 0.110 0.000 0.777 570 P CB 0.334 32.088 31.700 0.090 0.000 0.814 571 L N -1.241 120.055 121.223 0.120 0.000 2.653 571 L HA 0.230 4.587 4.340 0.029 0.000 0.232 571 L C 0.905 177.845 176.870 0.117 0.000 1.169 571 L CA -0.529 54.365 54.840 0.090 0.000 0.951 571 L CB -0.631 41.465 42.059 0.062 0.000 1.181 571 L HN -0.096 nan 8.230 nan 0.000 0.460 572 F N 2.842 122.803 119.950 0.019 0.000 2.427 572 F HA 0.295 4.837 4.527 0.025 0.000 0.352 572 F C 0.912 176.719 175.800 0.013 0.000 1.100 572 F CA -0.713 57.296 58.000 0.016 0.000 1.191 572 F CB 0.455 39.467 39.000 0.019 0.000 1.128 572 F HN 0.062 nan 8.300 nan 0.000 0.533 573 R N 6.478 126.454 120.500 -0.873 0.000 2.310 573 R HA 0.483 4.841 4.340 0.029 0.000 0.324 573 R C -0.976 174.754 176.300 -0.949 0.000 0.955 573 R CA -0.866 54.835 56.100 -0.666 0.000 0.830 573 R CB 0.929 31.028 30.300 -0.335 0.000 1.154 573 R HN 0.682 nan 8.270 nan 0.000 0.458 574 R N 2.425 122.561 120.500 -0.607 0.000 2.489 574 R HA 0.013 4.371 4.340 0.029 0.000 0.287 574 R C 0.038 176.227 176.300 -0.185 0.000 1.053 574 R CA 0.150 56.068 56.100 -0.303 0.000 1.036 574 R CB 0.708 30.989 30.300 -0.031 0.000 0.966 574 R HN 0.773 nan 8.270 nan 0.000 0.432 575 E N 0.227 120.364 120.200 -0.104 0.000 2.514 575 E HA 0.057 4.425 4.350 0.029 0.000 0.215 575 E C -0.075 176.519 176.600 -0.010 0.000 0.946 575 E CA 0.036 56.401 56.400 -0.059 0.000 1.038 575 E CB 1.175 30.843 29.700 -0.053 0.000 1.069 575 E HN 0.429 nan 8.360 nan 0.000 0.503 576 S N -0.030 115.683 115.700 0.021 0.000 2.556 576 S HA 0.299 4.787 4.470 0.029 0.000 0.271 576 S C -2.446 172.185 174.600 0.052 0.000 1.135 576 S CA -1.464 56.757 58.200 0.035 0.000 0.858 576 S CB 1.424 64.650 63.200 0.043 0.000 1.114 576 S HN -0.279 nan 8.310 nan 0.000 0.468 577 P HA 0.018 nan 4.420 nan 0.000 0.225 577 P C 0.185 177.518 177.300 0.055 0.000 1.148 577 P CA 0.861 63.988 63.100 0.044 0.000 0.779 577 P CB 0.118 31.836 31.700 0.030 0.000 0.780 578 D N -0.935 119.499 120.400 0.056 0.000 2.110 578 D HA -0.059 4.599 4.640 0.029 0.000 0.202 578 D C 0.246 176.593 176.300 0.079 0.000 0.975 578 D CA 0.862 54.895 54.000 0.054 0.000 0.839 578 D CB -1.070 39.757 40.800 0.045 0.000 0.996 578 D HN 0.097 nan 8.370 nan 0.000 0.464 579 D N 1.876 122.351 120.400 0.125 0.000 2.877 579 D HA -0.048 4.610 4.640 0.029 0.000 0.220 579 D C 0.072 176.481 176.300 0.181 0.000 1.089 579 D CA 0.972 55.106 54.000 0.225 0.000 0.811 579 D CB 0.319 41.356 40.800 0.395 0.000 1.162 579 D HN 0.182 nan 8.370 nan 0.000 0.513 580 E N 2.155 122.351 120.200 -0.007 0.000 2.210 580 E HA 0.324 4.691 4.350 0.029 0.000 0.266 580 E C -2.367 173.860 176.600 -0.621 0.000 0.883 580 E CA -2.101 54.198 56.400 -0.168 0.000 0.761 580 E CB 1.668 31.303 29.700 -0.107 0.000 1.156 580 E HN 0.104 nan 8.360 nan 0.000 0.412 581 P HA 0.007 nan 4.420 nan 0.000 0.258 581 P C -2.360 174.617 177.300 -0.537 0.000 1.187 581 P CA -0.655 61.883 63.100 -0.937 0.000 0.767 581 P CB -0.239 31.279 31.700 -0.304 0.000 0.770 582 P HA -0.004 nan 4.420 nan 0.000 0.269 582 P C -0.415 176.808 177.300 -0.129 0.000 1.215 582 P CA -0.115 62.845 63.100 -0.232 0.000 0.780 582 P CB 0.787 32.398 31.700 -0.149 0.000 0.898 583 Q N 1.390 121.144 119.800 -0.077 0.000 2.293 583 Q HA 0.283 4.641 4.340 0.029 0.000 0.251 583 Q C -0.489 175.508 176.000 -0.005 0.000 0.930 583 Q CA -0.609 55.169 55.803 -0.041 0.000 0.893 583 Q CB 0.428 29.144 28.738 -0.038 0.000 1.215 583 Q HN 0.414 nan 8.270 nan 0.000 0.425 584 L N 2.888 124.117 121.223 0.010 0.000 2.380 584 L HA 0.264 4.622 4.340 0.029 0.000 0.273 584 L C 0.055 176.943 176.870 0.030 0.000 1.138 584 L CA -0.201 54.671 54.840 0.053 0.000 0.832 584 L CB 1.086 43.181 42.059 0.060 0.000 1.124 584 L HN 0.748 nan 8.230 nan 0.000 0.454 585 S N -0.384 115.365 115.700 0.082 0.000 2.599 585 S HA 0.535 5.023 4.470 0.029 0.000 0.294 585 S C -0.265 174.412 174.600 0.130 0.000 1.094 585 S CA -0.890 57.346 58.200 0.061 0.000 0.931 585 S CB 1.667 64.901 63.200 0.056 0.000 1.093 585 S HN 0.647 nan 8.310 nan 0.000 0.488 586 T N 0.648 115.254 114.554 0.086 0.000 2.946 586 T HA 0.340 4.708 4.350 0.029 0.000 0.311 586 T C 0.044 174.870 174.700 0.211 0.000 1.063 586 T CA -0.422 61.769 62.100 0.153 0.000 1.139 586 T CB -0.472 68.440 68.868 0.073 0.000 0.994 586 T HN 0.551 nan 8.240 nan 0.000 0.547 587 L N 4.905 126.306 121.223 0.298 0.000 2.325 587 L HA 0.482 4.840 4.340 0.029 0.000 0.279 587 L C -1.700 175.235 176.870 0.108 0.000 1.054 587 L CA -2.477 52.456 54.840 0.155 0.000 0.804 587 L CB 1.509 43.590 42.059 0.036 0.000 1.200 587 L HN 0.576 nan 8.230 nan 0.000 0.436 588 P HA 0.135 nan 4.420 nan 0.000 0.279 588 P C -0.754 176.592 177.300 0.076 0.000 1.252 588 P CA -0.472 62.672 63.100 0.072 0.000 0.811 588 P CB 0.963 32.700 31.700 0.061 0.000 1.035 589 T N 2.918 117.521 114.554 0.082 0.000 2.779 589 T HA 0.251 4.619 4.350 0.029 0.000 0.296 589 T C 0.534 175.305 174.700 0.118 0.000 0.938 589 T CA -0.040 62.125 62.100 0.109 0.000 1.119 589 T CB -0.253 68.668 68.868 0.088 0.000 0.891 589 T HN 0.164 nan 8.240 nan 0.000 0.526 590 I N 3.955 124.610 120.570 0.142 0.000 2.440 590 I HA 0.393 4.581 4.170 0.029 0.000 0.294 590 I C 0.076 176.289 176.117 0.159 0.000 0.995 590 I CA -0.622 60.764 61.300 0.143 0.000 1.306 590 I CB 1.310 39.411 38.000 0.168 0.000 1.407 590 I HN 0.273 nan 8.210 nan 0.000 0.501 591 V N 6.521 126.502 119.914 0.111 0.000 2.577 591 V HA 0.373 4.511 4.120 0.029 0.000 0.303 591 V C -0.207 175.923 176.094 0.059 0.000 1.042 591 V CA -0.676 61.681 62.300 0.094 0.000 0.872 591 V CB 2.483 34.330 31.823 0.040 0.000 0.998 591 V HN 0.440 nan 8.190 nan 0.000 0.423 592 V N 5.727 125.683 119.914 0.071 0.000 2.357 592 V HA 0.550 4.688 4.120 0.029 0.000 0.284 592 V C -0.169 175.936 176.094 0.018 0.000 1.018 592 V CA -0.662 61.662 62.300 0.041 0.000 0.841 592 V CB 1.721 33.579 31.823 0.059 0.000 0.991 592 V HN 0.730 nan 8.190 nan 0.000 0.437 593 V N 3.788 123.694 119.914 -0.013 0.000 2.448 593 V HA 0.772 4.910 4.120 0.029 0.000 0.295 593 V C -0.541 175.548 176.094 -0.009 0.000 1.025 593 V CA -0.563 61.725 62.300 -0.020 0.000 0.859 593 V CB 1.757 33.544 31.823 -0.059 0.000 0.988 593 V HN 0.467 nan 8.190 nan 0.000 0.431 594 V N 4.776 124.702 119.914 0.020 0.000 2.334 594 V HA 0.309 4.447 4.120 0.029 0.000 0.281 594 V C 1.039 177.190 176.094 0.096 0.000 1.016 594 V CA -0.017 62.318 62.300 0.058 0.000 0.832 594 V CB 0.826 32.704 31.823 0.091 0.000 0.999 594 V HN 1.063 nan 8.190 nan 0.000 0.439 595 D N 3.747 124.186 120.400 0.065 0.000 2.116 595 D HA -0.163 4.494 4.640 0.029 0.000 0.193 595 D C 0.997 177.356 176.300 0.098 0.000 0.998 595 D CA 1.603 55.642 54.000 0.066 0.000 0.836 595 D CB 0.447 41.268 40.800 0.035 0.000 0.951 595 D HN 0.630 nan 8.370 nan 0.000 0.449 596 E N -0.669 119.587 120.200 0.094 0.000 3.132 596 E HA 0.109 4.477 4.350 0.029 0.000 0.241 596 E C 0.285 176.921 176.600 0.060 0.000 1.196 596 E CA -0.501 55.930 56.400 0.052 0.000 0.869 596 E CB -0.862 28.838 29.700 -0.000 0.000 1.387 596 E HN 0.232 nan 8.360 nan 0.000 0.393 597 F N 1.294 121.248 119.950 0.007 0.000 2.408 597 F HA 0.075 4.619 4.527 0.029 0.000 0.300 597 F C 1.477 177.279 175.800 0.003 0.000 1.090 597 F CA 0.922 58.925 58.000 0.004 0.000 1.427 597 F CB -0.205 38.798 39.000 0.005 0.000 1.070 597 F HN 0.328 nan 8.300 nan 0.000 0.549 598 A N 0.650 123.150 122.820 -0.533 0.000 1.969 598 A HA -0.128 4.210 4.320 0.029 0.000 0.218 598 A C 1.984 179.476 177.584 -0.154 0.000 1.169 598 A CA 1.638 53.430 52.037 -0.409 0.000 0.635 598 A CB -0.816 17.938 19.000 -0.409 0.000 0.810 598 A HN 0.415 nan 8.150 nan 0.000 0.445 599 D N -0.791 119.550 120.400 -0.099 0.000 2.144 599 D HA -0.117 4.540 4.640 0.029 0.000 0.200 599 D C 1.894 178.189 176.300 -0.009 0.000 0.978 599 D CA 1.144 55.119 54.000 -0.043 0.000 0.833 599 D CB -0.251 40.533 40.800 -0.026 0.000 0.961 599 D HN 0.485 nan 8.370 nan 0.000 0.470 600 M N -0.158 119.455 119.600 0.021 0.000 2.132 600 M HA -0.135 4.362 4.480 0.029 0.000 0.263 600 M C 2.114 178.438 176.300 0.040 0.000 1.065 600 M CA 1.099 56.425 55.300 0.043 0.000 1.122 600 M CB 0.043 32.693 32.600 0.083 0.000 1.365 600 M HN -0.051 nan 8.290 nan 0.000 0.411 601 M N -0.557 119.072 119.600 0.048 0.000 2.086 601 M HA -0.287 4.210 4.480 0.029 0.000 0.261 601 M C 2.395 178.702 176.300 0.012 0.000 1.067 601 M CA 1.864 57.189 55.300 0.042 0.000 1.116 601 M CB -0.565 32.064 32.600 0.048 0.000 1.348 601 M HN 0.445 nan 8.290 nan 0.000 0.407 602 M N 0.620 120.215 119.600 -0.008 0.000 2.065 602 M HA -0.241 4.257 4.480 0.029 0.000 0.259 602 M C 1.987 178.284 176.300 -0.004 0.000 1.069 602 M CA 1.966 57.259 55.300 -0.013 0.000 1.110 602 M CB -0.181 32.403 32.600 -0.025 0.000 1.328 602 M HN 0.211 nan 8.290 nan 0.000 0.405 603 I N -0.800 119.770 120.570 -0.001 0.000 2.286 603 I HA -0.228 3.960 4.170 0.029 0.000 0.245 603 I C 2.099 178.219 176.117 0.005 0.000 1.104 603 I CA 0.804 62.105 61.300 0.001 0.000 1.397 603 I CB -0.194 37.807 38.000 0.002 0.000 1.072 603 I HN 0.164 nan 8.210 nan 0.000 0.417 604 V N -0.222 119.698 119.914 0.011 0.000 2.374 604 V HA 0.318 4.456 4.120 0.029 0.000 0.241 604 V C 1.032 177.133 176.094 0.012 0.000 1.034 604 V CA 1.143 63.451 62.300 0.012 0.000 1.037 604 V CB -0.539 31.294 31.823 0.018 0.000 0.682 604 V HN 0.651 nan 8.190 nan 0.000 0.463 605 G N 0.485 109.294 108.800 0.015 0.000 2.331 605 G HA2 -0.104 3.874 3.960 0.029 0.000 0.479 605 G HA3 -0.104 3.874 3.960 0.029 0.000 0.479 605 G C 0.430 175.341 174.900 0.018 0.000 1.262 605 G CA -0.000 45.108 45.100 0.013 0.000 1.029 605 G HN 0.332 nan 8.290 nan 0.000 0.487 606 K N 0.186 120.594 120.400 0.013 0.000 2.173 606 K HA -0.131 4.207 4.320 0.029 0.000 0.207 606 K C 1.987 178.595 176.600 0.013 0.000 1.046 606 K CA 1.855 58.150 56.287 0.014 0.000 0.929 606 K CB -0.161 32.343 32.500 0.008 0.000 0.720 606 K HN 0.428 nan 8.250 nan 0.000 0.453 607 K N 0.986 121.393 120.400 0.011 0.000 2.147 607 K HA -0.075 4.262 4.320 0.029 0.000 0.205 607 K C 2.078 178.685 176.600 0.013 0.000 1.049 607 K CA 1.279 57.571 56.287 0.009 0.000 0.936 607 K CB -0.133 32.372 32.500 0.008 0.000 0.722 607 K HN 0.013 nan 8.250 nan 0.000 0.446 608 V N 1.615 121.543 119.914 0.024 0.000 2.237 608 V HA -0.292 3.846 4.120 0.029 0.000 0.245 608 V C 2.367 178.477 176.094 0.026 0.000 1.046 608 V CA 2.112 64.432 62.300 0.033 0.000 1.007 608 V CB -0.495 31.362 31.823 0.057 0.000 0.638 608 V HN 0.431 nan 8.190 nan 0.000 0.445 609 E N 0.235 120.457 120.200 0.036 0.000 2.097 609 E HA -0.303 4.065 4.350 0.029 0.000 0.196 609 E C 2.129 178.726 176.600 -0.005 0.000 1.000 609 E CA 2.002 58.418 56.400 0.027 0.000 0.804 609 E CB -0.147 29.576 29.700 0.039 0.000 0.740 609 E HN 0.743 nan 8.360 nan 0.000 0.454 610 E N 0.363 120.560 120.200 -0.005 0.000 2.077 610 E HA -0.183 4.185 4.350 0.029 0.000 0.193 610 E C 2.343 178.926 176.600 -0.029 0.000 0.989 610 E CA 1.162 57.552 56.400 -0.017 0.000 0.800 610 E CB -0.091 29.602 29.700 -0.012 0.000 0.746 610 E HN 0.332 nan 8.360 nan 0.000 0.452 611 L N 0.891 122.100 121.223 -0.022 0.000 1.994 611 L HA -0.208 4.150 4.340 0.029 0.000 0.208 611 L C 2.466 179.305 176.870 -0.052 0.000 1.071 611 L CA 0.695 55.518 54.840 -0.028 0.000 0.745 611 L CB -0.383 41.670 42.059 -0.010 0.000 0.892 611 L HN 0.207 nan 8.230 nan 0.000 0.431 612 I N 0.310 120.845 120.570 -0.058 0.000 2.145 612 I HA -0.355 3.833 4.170 0.029 0.000 0.244 612 I C 2.826 178.863 176.117 -0.133 0.000 1.075 612 I CA 1.876 63.112 61.300 -0.106 0.000 1.332 612 I CB -1.335 36.593 38.000 -0.121 0.000 1.033 612 I HN 0.258 nan 8.210 nan 0.000 0.410 613 A N 0.592 123.353 122.820 -0.099 0.000 1.933 613 A HA -0.252 4.086 4.320 0.029 0.000 0.218 613 A C 2.501 180.024 177.584 -0.101 0.000 1.175 613 A CA 1.974 53.952 52.037 -0.098 0.000 0.628 613 A CB -0.662 18.301 19.000 -0.063 0.000 0.814 613 A HN 0.399 nan 8.150 nan 0.000 0.444 614 R N -0.410 120.039 120.500 -0.085 0.000 2.075 614 R HA -0.075 4.283 4.340 0.029 0.000 0.232 614 R C 1.860 178.104 176.300 -0.094 0.000 1.126 614 R CA 1.627 57.679 56.100 -0.079 0.000 0.963 614 R CB -0.286 29.977 30.300 -0.062 0.000 0.858 614 R HN 0.433 nan 8.270 nan 0.000 0.435 615 I N 0.989 121.494 120.570 -0.108 0.000 2.113 615 I HA -0.166 4.021 4.170 0.029 0.000 0.238 615 I C 2.380 178.378 176.117 -0.198 0.000 1.070 615 I CA 1.655 62.885 61.300 -0.117 0.000 1.332 615 I CB -1.529 36.400 38.000 -0.118 0.000 1.044 615 I HN 0.307 nan 8.210 nan 0.000 0.402 616 A N -0.048 122.556 122.820 -0.360 0.000 2.178 616 A HA -0.212 4.126 4.320 0.029 0.000 0.218 616 A C 2.210 179.667 177.584 -0.212 0.000 1.157 616 A CA 1.250 52.926 52.037 -0.601 0.000 0.689 616 A CB -0.561 18.103 19.000 -0.561 0.000 0.787 616 A HN 0.521 nan 8.150 nan 0.000 0.465 617 Q N -0.575 119.154 119.800 -0.118 0.000 2.402 617 Q HA 0.058 4.416 4.340 0.029 0.000 0.206 617 Q C 1.478 177.463 176.000 -0.025 0.000 0.919 617 Q CA 1.396 57.166 55.803 -0.055 0.000 0.923 617 Q CB 0.090 28.788 28.738 -0.067 0.000 1.048 617 Q HN 0.727 nan 8.270 nan 0.000 0.515 618 K N -1.808 118.582 120.400 -0.017 0.000 2.567 618 K HA 0.269 4.606 4.320 0.029 0.000 0.218 618 K C 1.473 178.153 176.600 0.134 0.000 1.440 618 K CA 0.664 56.947 56.287 -0.008 0.000 0.995 618 K CB 0.323 32.742 32.500 -0.135 0.000 1.186 618 K HN 0.021 nan 8.250 nan 0.000 0.593 619 A N 1.893 124.788 122.820 0.125 0.000 2.076 619 A HA -0.179 4.158 4.320 0.029 0.000 0.220 619 A C 1.936 179.527 177.584 0.012 0.000 1.160 619 A CA 1.374 53.481 52.037 0.116 0.000 0.653 619 A CB -0.524 18.526 19.000 0.083 0.000 0.801 619 A HN 0.371 nan 8.150 nan 0.000 0.455 620 R N -0.072 120.447 120.500 0.032 0.000 2.171 620 R HA -0.233 4.124 4.340 0.029 0.000 0.232 620 R C 2.256 178.519 176.300 -0.060 0.000 1.116 620 R CA 2.202 58.245 56.100 -0.096 0.000 0.901 620 R CB -0.696 29.612 30.300 0.014 0.000 0.850 620 R HN 0.401 nan 8.270 nan 0.000 0.431 621 A N 0.244 123.085 122.820 0.034 0.000 2.042 621 A HA -0.170 4.168 4.320 0.029 0.000 0.222 621 A C 2.250 179.698 177.584 -0.226 0.000 1.167 621 A CA 2.000 54.016 52.037 -0.035 0.000 0.649 621 A CB -0.786 18.247 19.000 0.055 0.000 0.809 621 A HN 0.669 nan 8.150 nan 0.000 0.457 622 A N -2.058 120.560 122.820 -0.336 0.000 2.206 622 A HA 0.396 4.733 4.320 0.029 0.000 0.211 622 A C 1.867 179.322 177.584 -0.215 0.000 1.158 622 A CA 1.234 53.015 52.037 -0.426 0.000 0.761 622 A CB -0.880 17.861 19.000 -0.431 0.000 0.801 622 A HN 1.963 nan 8.150 nan 0.000 0.473 623 G N -1.420 107.295 108.800 -0.141 0.000 2.136 623 G HA2 -0.208 3.769 3.960 0.029 0.000 0.242 623 G HA3 -0.208 3.769 3.960 0.029 0.000 0.242 623 G C -0.086 174.793 174.900 -0.036 0.000 0.989 623 G CA 0.335 45.439 45.100 0.007 0.000 0.682 623 G HN 0.402 nan 8.290 nan 0.000 0.522 624 I N 0.883 121.302 120.570 -0.252 0.000 2.377 624 I HA 0.649 4.837 4.170 0.029 0.000 0.293 624 I C 0.122 176.018 176.117 -0.368 0.000 0.987 624 I CA -0.882 60.343 61.300 -0.126 0.000 1.185 624 I CB 1.522 39.497 38.000 -0.041 0.000 1.341 624 I HN 0.187 nan 8.210 nan 0.000 0.455 625 H N 5.395 124.511 119.070 0.076 0.000 2.717 625 H HA 0.621 5.195 4.556 0.029 0.000 0.366 625 H C -1.252 174.168 175.328 0.153 0.000 1.132 625 H CA -0.781 55.309 56.048 0.069 0.000 1.180 625 H CB 1.573 31.297 29.762 -0.063 0.000 1.678 625 H HN 0.243 nan 8.280 nan 0.000 0.537 626 L N 3.111 124.598 121.223 0.440 0.000 2.309 626 L HA 0.377 4.735 4.340 0.029 0.000 0.282 626 L C -0.777 176.174 176.870 0.136 0.000 1.036 626 L CA -0.442 54.536 54.840 0.229 0.000 0.806 626 L CB 1.071 43.206 42.059 0.126 0.000 1.220 626 L HN 0.599 nan 8.230 nan 0.000 0.429 627 I N 5.874 126.476 120.570 0.052 0.000 2.466 627 I HA 0.333 4.521 4.170 0.029 0.000 0.279 627 I C -0.693 175.419 176.117 -0.009 0.000 1.033 627 I CA -0.275 61.040 61.300 0.026 0.000 1.123 627 I CB 1.257 39.268 38.000 0.017 0.000 1.237 627 I HN 0.364 nan 8.210 nan 0.000 0.460 628 L N 5.361 126.549 121.223 -0.058 0.000 2.313 628 L HA 0.824 5.182 4.340 0.029 0.000 0.283 628 L C 0.203 177.123 176.870 0.084 0.000 1.013 628 L CA -0.476 54.290 54.840 -0.123 0.000 0.816 628 L CB 1.977 43.669 42.059 -0.611 0.000 1.236 628 L HN 0.628 nan 8.230 nan 0.000 0.419 629 A N 2.165 125.154 122.820 0.282 0.000 2.384 629 A HA 0.916 5.253 4.320 0.029 0.000 0.312 629 A C -0.555 177.253 177.584 0.373 0.000 1.113 629 A CA -0.540 51.683 52.037 0.309 0.000 0.779 629 A CB 2.250 21.361 19.000 0.185 0.000 1.307 629 A HN 0.565 nan 8.150 nan 0.000 0.436 630 T N -0.637 114.048 114.554 0.218 0.000 2.830 630 T HA 0.404 4.772 4.350 0.029 0.000 0.322 630 T C -0.489 174.224 174.700 0.022 0.000 1.501 630 T CA -0.290 61.816 62.100 0.009 0.000 1.036 630 T CB 1.450 70.139 68.868 -0.299 0.000 1.379 630 T HN 0.610 nan 8.240 nan 0.000 0.493 631 Q N 0.779 120.563 119.800 -0.026 0.000 2.247 631 Q HA 0.301 4.658 4.340 0.029 0.000 0.211 631 Q C 0.480 176.463 176.000 -0.027 0.000 0.861 631 Q CA 0.044 55.845 55.803 -0.004 0.000 0.949 631 Q CB 0.767 29.500 28.738 -0.008 0.000 1.115 631 Q HN 0.278 nan 8.270 nan 0.000 0.507 632 R N 1.930 122.385 120.500 -0.075 0.000 3.050 632 R HA 0.223 4.581 4.340 0.029 0.000 0.275 632 R C -2.526 173.724 176.300 -0.083 0.000 1.373 632 R CA -1.610 54.441 56.100 -0.082 0.000 1.612 632 R CB 0.679 30.909 30.300 -0.117 0.000 1.218 632 R HN -0.044 nan 8.270 nan 0.000 0.621 633 P HA 0.018 nan 4.420 nan 0.000 0.252 633 P C -0.525 176.773 177.300 -0.004 0.000 1.727 633 P CA 0.083 63.182 63.100 -0.002 0.000 1.134 633 P CB 0.613 32.331 31.700 0.030 0.000 1.876 634 S N 0.105 115.794 115.700 -0.018 0.000 2.689 634 S HA 0.349 4.837 4.470 0.029 0.000 0.306 634 S C 1.075 175.676 174.600 0.003 0.000 1.104 634 S CA -0.745 57.449 58.200 -0.010 0.000 0.973 634 S CB 0.955 64.141 63.200 -0.024 0.000 1.121 634 S HN -0.033 nan 8.310 nan 0.000 0.523 635 V N 1.262 121.180 119.914 0.005 0.000 2.594 635 V HA -0.128 4.010 4.120 0.029 0.000 0.253 635 V C 1.719 177.822 176.094 0.015 0.000 1.069 635 V CA 2.034 64.342 62.300 0.013 0.000 1.082 635 V CB -0.926 30.901 31.823 0.008 0.000 0.680 635 V HN 0.832 nan 8.190 nan 0.000 0.469 636 D N -0.278 120.123 120.400 0.002 0.000 2.224 636 D HA -0.060 4.598 4.640 0.029 0.000 0.205 636 D C 2.013 178.314 176.300 0.002 0.000 0.965 636 D CA 0.962 54.962 54.000 -0.000 0.000 0.852 636 D CB 0.269 41.060 40.800 -0.014 0.000 0.947 636 D HN 0.399 nan 8.370 nan 0.000 0.494 637 V N 0.951 120.858 119.914 -0.012 0.000 2.484 637 V HA 0.035 4.173 4.120 0.029 0.000 0.236 637 V C 1.386 177.561 176.094 0.134 0.000 1.062 637 V CA 0.344 62.623 62.300 -0.034 0.000 1.081 637 V CB 0.213 31.911 31.823 -0.208 0.000 0.751 637 V HN 0.040 nan 8.190 nan 0.000 0.484 638 I N 2.858 123.512 120.570 0.142 0.000 2.268 638 I HA 0.095 4.283 4.170 0.029 0.000 0.298 638 I C 0.906 177.093 176.117 0.118 0.000 1.185 638 I CA -0.011 61.421 61.300 0.219 0.000 1.548 638 I CB -0.379 37.727 38.000 0.176 0.000 1.492 638 I HN 0.407 nan 8.210 nan 0.000 0.711 639 T N 0.529 115.150 114.554 0.113 0.000 2.788 639 T HA 0.275 4.642 4.350 0.029 0.000 0.280 639 T C 1.530 176.253 174.700 0.039 0.000 0.984 639 T CA -0.103 62.034 62.100 0.062 0.000 0.972 639 T CB 1.700 70.601 68.868 0.055 0.000 1.039 639 T HN 0.489 nan 8.240 nan 0.000 0.530 640 G N -0.179 108.634 108.800 0.022 0.000 2.422 640 G HA2 -0.076 3.902 3.960 0.029 0.000 0.218 640 G HA3 -0.076 3.902 3.960 0.029 0.000 0.218 640 G C 1.464 176.364 174.900 0.001 0.000 1.146 640 G CA 0.495 45.601 45.100 0.009 0.000 0.769 640 G HN 0.682 nan 8.290 nan 0.000 0.547 641 L N 0.289 121.513 121.223 0.002 0.000 1.989 641 L HA -0.101 4.256 4.340 0.029 0.000 0.211 641 L C 2.897 179.752 176.870 -0.025 0.000 1.071 641 L CA 0.847 55.680 54.840 -0.011 0.000 0.749 641 L CB -0.310 41.746 42.059 -0.006 0.000 0.890 641 L HN 0.142 nan 8.230 nan 0.000 0.431 642 I N 0.122 120.684 120.570 -0.013 0.000 2.127 642 I HA -0.314 3.874 4.170 0.029 0.000 0.241 642 I C 2.478 178.562 176.117 -0.055 0.000 1.075 642 I CA 1.673 62.945 61.300 -0.047 0.000 1.334 642 I CB -1.126 36.868 38.000 -0.010 0.000 1.040 642 I HN 0.312 nan 8.210 nan 0.000 0.405 643 K N 0.902 121.292 120.400 -0.018 0.000 2.147 643 K HA -0.092 4.245 4.320 0.029 0.000 0.205 643 K C 2.219 178.807 176.600 -0.020 0.000 1.049 643 K CA 1.233 57.511 56.287 -0.014 0.000 0.936 643 K CB -0.235 32.268 32.500 0.005 0.000 0.722 643 K HN 0.291 nan 8.250 nan 0.000 0.446 644 A N 2.314 125.120 122.820 -0.022 0.000 1.923 644 A HA -0.277 4.060 4.320 0.029 0.000 0.222 644 A C 1.239 178.811 177.584 -0.020 0.000 1.258 644 A CA 2.434 54.458 52.037 -0.022 0.000 0.670 644 A CB -0.599 18.385 19.000 -0.028 0.000 0.834 644 A HN 0.464 nan 8.150 nan 0.000 0.470 645 N N -1.640 117.041 118.700 -0.032 0.000 2.416 645 N HA 0.423 5.181 4.740 0.029 0.000 0.267 645 N C -0.805 174.717 175.510 0.020 0.000 1.294 645 N CA -0.041 53.003 53.050 -0.009 0.000 0.891 645 N CB 0.899 39.375 38.487 -0.019 0.000 1.238 645 N HN 0.389 nan 8.380 nan 0.000 0.508 646 I N 1.485 122.059 120.570 0.007 0.000 2.697 646 I HA 0.237 4.425 4.170 0.029 0.000 0.279 646 I C -1.606 174.530 176.117 0.031 0.000 1.171 646 I CA -1.598 59.726 61.300 0.041 0.000 1.135 646 I CB 1.446 39.437 38.000 -0.015 0.000 1.445 646 I HN -0.053 nan 8.210 nan 0.000 0.541 647 P HA -0.036 nan 4.420 nan 0.000 0.225 647 P C 0.498 177.797 177.300 -0.002 0.000 1.156 647 P CA 0.833 63.941 63.100 0.013 0.000 0.787 647 P CB 0.066 31.774 31.700 0.014 0.000 0.802 648 T N 2.974 117.541 114.554 0.021 0.000 2.771 648 T HA 0.336 4.704 4.350 0.029 0.000 0.291 648 T C 0.282 174.993 174.700 0.019 0.000 0.954 648 T CA -0.341 61.766 62.100 0.011 0.000 1.045 648 T CB 0.701 69.611 68.868 0.069 0.000 0.917 648 T HN -0.007 nan 8.240 nan 0.000 0.484 649 R N 2.748 123.237 120.500 -0.019 0.000 2.686 649 R HA 0.610 4.968 4.340 0.029 0.000 0.286 649 R C -1.237 175.067 176.300 0.007 0.000 0.969 649 R CA -0.890 55.207 56.100 -0.004 0.000 0.898 649 R CB 1.833 32.118 30.300 -0.024 0.000 1.183 649 R HN 0.459 nan 8.270 nan 0.000 0.456 650 I N 1.222 121.793 120.570 0.002 0.000 2.436 650 I HA 0.507 4.694 4.170 0.029 0.000 0.289 650 I C -0.639 175.377 176.117 -0.169 0.000 1.010 650 I CA -0.263 60.992 61.300 -0.076 0.000 1.098 650 I CB 2.140 40.063 38.000 -0.129 0.000 1.266 650 I HN 0.761 nan 8.210 nan 0.000 0.434 651 A N 6.330 129.011 122.820 -0.231 0.000 2.357 651 A HA 0.761 5.098 4.320 0.029 0.000 0.295 651 A C -0.908 176.534 177.584 -0.237 0.000 1.121 651 A CA -0.368 51.569 52.037 -0.168 0.000 0.742 651 A CB 0.300 19.266 19.000 -0.057 0.000 1.181 651 A HN 0.437 nan 8.150 nan 0.000 0.454 652 F N 0.402 120.380 119.950 0.046 0.000 2.213 652 F HA 0.370 4.915 4.527 0.029 0.000 0.297 652 F C 1.333 177.151 175.800 0.030 0.000 1.094 652 F CA -0.046 57.978 58.000 0.040 0.000 1.121 652 F CB 0.462 39.484 39.000 0.037 0.000 1.622 652 F HN 0.633 nan 8.300 nan 0.000 0.521 653 Q N 1.281 121.235 119.800 0.257 0.000 2.311 653 Q HA 0.407 4.765 4.340 0.029 0.000 0.272 653 Q C -1.088 174.971 176.000 0.099 0.000 1.012 653 Q CA -0.373 55.507 55.803 0.128 0.000 0.891 653 Q CB 0.706 29.494 28.738 0.084 0.000 1.201 653 Q HN 0.533 nan 8.270 nan 0.000 0.391 654 V N 0.735 120.688 119.914 0.065 0.000 3.019 654 V HA 0.397 4.535 4.120 0.029 0.000 0.317 654 V C 0.642 176.753 176.094 0.028 0.000 1.094 654 V CA -0.534 61.794 62.300 0.047 0.000 1.000 654 V CB 1.740 33.588 31.823 0.041 0.000 1.060 654 V HN 0.870 nan 8.190 nan 0.000 0.443 655 S N 1.232 116.943 115.700 0.019 0.000 2.419 655 S HA 0.027 4.515 4.470 0.029 0.000 0.233 655 S C 0.815 175.420 174.600 0.008 0.000 1.016 655 S CA 1.248 59.454 58.200 0.010 0.000 0.974 655 S CB -0.403 62.800 63.200 0.005 0.000 0.786 655 S HN 1.380 nan 8.310 nan 0.000 0.492 656 S N -0.924 114.782 115.700 0.009 0.000 2.615 656 S HA 0.473 4.961 4.470 0.029 0.000 0.269 656 S C 0.005 174.609 174.600 0.006 0.000 1.161 656 S CA -1.030 57.173 58.200 0.006 0.000 0.817 656 S CB 1.282 64.483 63.200 0.003 0.000 1.131 656 S HN -0.036 nan 8.310 nan 0.000 0.467 657 K N -0.128 120.274 120.400 0.003 0.000 2.103 657 K HA -0.069 4.269 4.320 0.029 0.000 0.207 657 K C 1.559 178.161 176.600 0.003 0.000 1.048 657 K CA 1.724 58.012 56.287 0.002 0.000 0.930 657 K CB -0.682 31.817 32.500 -0.001 0.000 0.716 657 K HN 0.517 nan 8.250 nan 0.000 0.444 658 I N 1.885 122.456 120.570 0.002 0.000 2.127 658 I HA -0.285 3.903 4.170 0.029 0.000 0.241 658 I C 1.758 177.878 176.117 0.005 0.000 1.075 658 I CA 1.631 62.933 61.300 0.002 0.000 1.334 658 I CB -0.522 37.478 38.000 0.001 0.000 1.040 658 I HN 0.069 nan 8.210 nan 0.000 0.405 659 D N -0.141 120.263 120.400 0.007 0.000 2.123 659 D HA -0.193 4.465 4.640 0.029 0.000 0.196 659 D C 2.418 178.727 176.300 0.015 0.000 0.992 659 D CA 1.656 55.663 54.000 0.011 0.000 0.833 659 D CB -0.497 40.310 40.800 0.013 0.000 0.954 659 D HN 0.245 nan 8.370 nan 0.000 0.455 660 S N -0.115 115.592 115.700 0.013 0.000 2.359 660 S HA -0.184 4.304 4.470 0.029 0.000 0.224 660 S C 1.896 176.500 174.600 0.007 0.000 1.035 660 S CA 1.100 59.307 58.200 0.011 0.000 1.018 660 S CB 0.001 63.206 63.200 0.008 0.000 0.876 660 S HN 0.173 nan 8.310 nan 0.000 0.448 661 R N -0.126 120.377 120.500 0.005 0.000 2.096 661 R HA -0.045 4.313 4.340 0.029 0.000 0.235 661 R C 2.461 178.766 176.300 0.008 0.000 1.127 661 R CA 1.706 57.808 56.100 0.003 0.000 0.968 661 R CB -1.000 29.301 30.300 0.002 0.000 0.861 661 R HN 0.405 nan 8.270 nan 0.000 0.440 662 T N 1.549 116.111 114.554 0.013 0.000 2.720 662 T HA -0.128 4.240 4.350 0.029 0.000 0.268 662 T C 1.679 176.398 174.700 0.032 0.000 1.037 662 T CA 1.089 63.202 62.100 0.022 0.000 1.144 662 T CB -0.056 68.826 68.868 0.023 0.000 0.864 662 T HN 0.121 nan 8.240 nan 0.000 0.444 663 I N 0.119 120.708 120.570 0.031 0.000 2.628 663 I HA 0.186 4.373 4.170 0.029 0.000 0.255 663 I C 1.558 177.683 176.117 0.014 0.000 1.119 663 I CA 1.136 62.458 61.300 0.037 0.000 1.448 663 I CB -0.326 37.701 38.000 0.045 0.000 1.133 663 I HN 0.236 nan 8.210 nan 0.000 0.438 664 L N 0.175 121.399 121.223 0.001 0.000 2.554 664 L HA 0.128 4.485 4.340 0.029 0.000 0.225 664 L C -0.118 176.742 176.870 -0.016 0.000 1.104 664 L CA 0.099 54.929 54.840 -0.016 0.000 0.866 664 L CB -0.100 41.944 42.059 -0.024 0.000 1.047 664 L HN 0.123 nan 8.230 nan 0.000 0.468 665 D N 1.409 121.805 120.400 -0.007 0.000 2.746 665 D HA -0.220 4.438 4.640 0.029 0.000 0.236 665 D C 0.145 176.438 176.300 -0.011 0.000 1.129 665 D CA 0.937 54.933 54.000 -0.007 0.000 0.691 665 D CB -0.846 39.948 40.800 -0.010 0.000 1.077 665 D HN 0.575 nan 8.370 nan 0.000 0.432 666 Q N -1.252 118.542 119.800 -0.010 0.000 2.805 666 Q HA 0.450 4.808 4.340 0.029 0.000 0.257 666 Q C -0.657 175.338 176.000 -0.009 0.000 0.977 666 Q CA -0.342 55.454 55.803 -0.012 0.000 0.901 666 Q CB 0.747 29.473 28.738 -0.020 0.000 1.778 666 Q HN 0.143 nan 8.270 nan 0.000 0.441 667 G N -0.174 108.622 108.800 -0.007 0.000 2.537 667 G HA2 0.591 4.569 3.960 0.029 0.000 0.273 667 G HA3 0.591 4.569 3.960 0.029 0.000 0.273 667 G C 0.632 175.530 174.900 -0.004 0.000 1.189 667 G CA 0.481 45.579 45.100 -0.004 0.000 0.881 667 G HN 1.235 nan 8.290 nan 0.000 0.535 668 G N -0.516 108.285 108.800 0.001 0.000 3.898 668 G HA2 0.127 4.105 3.960 0.029 0.000 0.196 668 G HA3 0.127 4.105 3.960 0.029 0.000 0.196 668 G C 1.587 176.494 174.900 0.012 0.000 1.322 668 G CA 0.859 45.962 45.100 0.004 0.000 0.942 668 G HN 1.615 nan 8.290 nan 0.000 0.400 669 A N 1.461 124.287 122.820 0.010 0.000 2.139 669 A HA 0.030 4.368 4.320 0.029 0.000 0.221 669 A C 1.996 179.600 177.584 0.033 0.000 1.159 669 A CA 2.444 54.494 52.037 0.021 0.000 0.662 669 A CB -0.494 18.517 19.000 0.017 0.000 0.796 669 A HN 0.827 nan 8.150 nan 0.000 0.463 670 E N -0.531 119.683 120.200 0.024 0.000 2.285 670 E HA -0.146 4.222 4.350 0.029 0.000 0.194 670 E C 1.125 177.740 176.600 0.025 0.000 0.997 670 E CA 0.785 57.199 56.400 0.023 0.000 0.845 670 E CB -0.390 29.318 29.700 0.013 0.000 0.782 670 E HN 0.603 nan 8.360 nan 0.000 0.491 671 Q N 0.697 120.513 119.800 0.027 0.000 2.451 671 Q HA 0.219 4.577 4.340 0.029 0.000 0.206 671 Q C 0.963 176.992 176.000 0.048 0.000 0.947 671 Q CA 0.022 55.843 55.803 0.031 0.000 0.937 671 Q CB 0.145 28.899 28.738 0.026 0.000 1.025 671 Q HN 0.361 nan 8.270 nan 0.000 0.511 672 L N 0.649 121.907 121.223 0.058 0.000 2.482 672 L HA -0.023 4.335 4.340 0.029 0.000 0.273 672 L C 1.472 178.391 176.870 0.081 0.000 1.228 672 L CA -0.036 54.855 54.840 0.085 0.000 0.827 672 L CB 0.287 42.408 42.059 0.103 0.000 1.099 672 L HN 0.067 nan 8.230 nan 0.000 0.494 673 L N 1.396 122.683 121.223 0.106 0.000 2.591 673 L HA 0.228 4.586 4.340 0.029 0.000 0.228 673 L C 1.061 177.960 176.870 0.048 0.000 1.133 673 L CA 0.359 55.250 54.840 0.085 0.000 0.880 673 L CB -0.651 41.475 42.059 0.112 0.000 1.033 673 L HN 0.968 nan 8.230 nan 0.000 0.450 674 G N -0.523 108.307 108.800 0.051 0.000 2.725 674 G HA2 -0.261 3.717 3.960 0.029 0.000 0.220 674 G HA3 -0.261 3.717 3.960 0.029 0.000 0.220 674 G C -0.228 174.683 174.900 0.019 0.000 1.357 674 G CA -0.475 44.594 45.100 -0.051 0.000 0.866 674 G HN 0.380 nan 8.290 nan 0.000 0.548 675 H N -0.720 118.370 119.070 0.033 0.000 2.592 675 H HA -0.136 4.437 4.556 0.029 0.000 0.323 675 H C 2.081 177.446 175.328 0.061 0.000 1.117 675 H CA 2.784 58.848 56.048 0.026 0.000 1.120 675 H CB -1.487 28.288 29.762 0.022 0.000 1.561 675 H HN 2.724 nan 8.280 nan 0.000 0.409 676 G N -0.257 108.606 108.800 0.105 0.000 2.199 676 G HA2 -0.314 3.664 3.960 0.029 0.000 0.254 676 G HA3 -0.314 3.664 3.960 0.029 0.000 0.254 676 G C 0.132 175.278 174.900 0.411 0.000 0.982 676 G CA 0.366 45.571 45.100 0.176 0.000 0.632 676 G HN 0.665 nan 8.290 nan 0.000 0.529 677 D N 1.359 121.973 120.400 0.357 0.000 2.425 677 D HA 0.522 5.180 4.640 0.029 0.000 0.247 677 D C 0.929 177.430 176.300 0.336 0.000 1.147 677 D CA 0.653 54.855 54.000 0.338 0.000 0.879 677 D CB 0.181 41.147 40.800 0.277 0.000 1.179 677 D HN 0.729 nan 8.370 nan 0.000 0.456 678 M N 1.640 121.335 119.600 0.158 0.000 2.683 678 M HA 0.493 4.990 4.480 0.029 0.000 0.274 678 M C -1.844 174.417 176.300 -0.066 0.000 1.272 678 M CA -1.015 54.261 55.300 -0.040 0.000 0.833 678 M CB 1.744 34.113 32.600 -0.384 0.000 1.708 678 M HN 0.098 nan 8.290 nan 0.000 0.463 679 L N 2.545 123.709 121.223 -0.099 0.000 2.319 679 L HA 0.498 4.856 4.340 0.029 0.000 0.281 679 L C -1.688 175.167 176.870 -0.026 0.000 1.005 679 L CA -0.783 54.028 54.840 -0.047 0.000 0.828 679 L CB 1.648 43.682 42.059 -0.041 0.000 1.227 679 L HN 0.703 nan 8.230 nan 0.000 0.415 680 Y N 5.209 125.440 120.300 -0.115 0.000 2.335 680 Y HA 0.519 5.087 4.550 0.029 0.000 0.339 680 Y C -1.142 174.721 175.900 -0.063 0.000 0.987 680 Y CA -1.037 57.004 58.100 -0.100 0.000 1.140 680 Y CB 1.434 39.844 38.460 -0.082 0.000 1.173 680 Y HN 0.459 nan 8.280 nan 0.000 0.486 681 L N 10.768 131.711 121.223 -0.466 0.000 2.356 681 L HA 0.592 4.950 4.340 0.029 0.000 0.264 681 L C -2.607 173.939 176.870 -0.541 0.000 1.029 681 L CA -2.384 52.180 54.840 -0.459 0.000 0.897 681 L CB 0.801 42.736 42.059 -0.207 0.000 1.256 681 L HN 0.475 nan 8.230 nan 0.000 0.444 682 P HA 0.287 nan 4.420 nan 0.000 0.274 682 P C -2.709 174.477 177.300 -0.190 0.000 1.256 682 P CA -1.360 61.496 63.100 -0.406 0.000 0.795 682 P CB -0.259 31.239 31.700 -0.335 0.000 1.038 683 P HA 0.080 nan 4.420 nan 0.000 0.268 683 P C 0.588 177.858 177.300 -0.050 0.000 1.208 683 P CA 1.048 64.117 63.100 -0.052 0.000 0.777 683 P CB -0.182 31.509 31.700 -0.015 0.000 0.875 684 G N 0.908 109.685 108.800 -0.038 0.000 2.728 684 G HA2 -0.141 3.836 3.960 0.029 0.000 0.294 684 G HA3 -0.141 3.836 3.960 0.029 0.000 0.294 684 G C -0.172 174.704 174.900 -0.039 0.000 1.342 684 G CA -0.376 44.705 45.100 -0.031 0.000 0.866 684 G HN 0.662 nan 8.290 nan 0.000 0.534 685 T N 0.300 114.836 114.554 -0.030 0.000 2.640 685 T HA 0.608 4.976 4.350 0.029 0.000 0.316 685 T C 0.970 175.647 174.700 -0.038 0.000 1.036 685 T CA 2.063 64.145 62.100 -0.030 0.000 1.009 685 T CB 0.485 69.341 68.868 -0.021 0.000 1.017 685 T HN 2.573 nan 8.240 nan 0.000 0.530 686 G N 0.206 108.983 108.800 -0.037 0.000 3.055 686 G HA2 -0.011 3.967 3.960 0.029 0.000 0.685 686 G HA3 -0.011 3.967 3.960 0.029 0.000 0.685 686 G C -0.980 173.889 174.900 -0.053 0.000 1.212 686 G CA -1.142 43.933 45.100 -0.042 0.000 0.822 686 G HN 0.721 nan 8.290 nan 0.000 0.610 687 L N 3.630 124.827 121.223 -0.044 0.000 2.426 687 L HA 0.359 4.717 4.340 0.029 0.000 0.271 687 L C -0.846 175.986 176.870 -0.062 0.000 1.169 687 L CA -1.540 53.273 54.840 -0.045 0.000 0.836 687 L CB 0.352 42.394 42.059 -0.030 0.000 1.112 687 L HN 0.486 nan 8.230 nan 0.000 0.465 688 P HA 0.033 nan 4.420 nan 0.000 0.268 688 P C -0.798 176.470 177.300 -0.053 0.000 1.208 688 P CA -0.113 62.931 63.100 -0.093 0.000 0.777 688 P CB 0.808 32.462 31.700 -0.076 0.000 0.875 689 I N 1.941 122.493 120.570 -0.031 0.000 2.321 689 I HA 0.289 4.476 4.170 0.029 0.000 0.291 689 I C 1.245 177.384 176.117 0.037 0.000 0.998 689 I CA -0.733 60.590 61.300 0.039 0.000 1.227 689 I CB 0.448 38.539 38.000 0.152 0.000 1.368 689 I HN 0.439 nan 8.210 nan 0.000 0.466 690 R N 5.463 125.955 120.500 -0.014 0.000 2.442 690 R HA 0.495 4.852 4.340 0.029 0.000 0.291 690 R C -1.324 174.891 176.300 -0.143 0.000 1.069 690 R CA -0.098 55.959 56.100 -0.072 0.000 1.022 690 R CB 0.728 30.978 30.300 -0.084 0.000 0.976 690 R HN 0.454 nan 8.270 nan 0.000 0.443 691 V N 4.822 124.636 119.914 -0.167 0.000 2.686 691 V HA 0.230 4.368 4.120 0.029 0.000 0.306 691 V C -0.762 175.229 176.094 -0.172 0.000 1.065 691 V CA -0.933 61.265 62.300 -0.169 0.000 0.894 691 V CB 1.902 33.698 31.823 -0.045 0.000 1.004 691 V HN 0.806 nan 8.190 nan 0.000 0.424 692 H N 3.128 122.276 119.070 0.129 0.000 2.741 692 H HA 0.344 4.918 4.556 0.029 0.000 0.282 692 H C 0.755 176.161 175.328 0.129 0.000 1.122 692 H CA -0.072 56.062 56.048 0.144 0.000 1.293 692 H CB 1.207 31.056 29.762 0.145 0.000 1.415 692 H HN 0.853 nan 8.280 nan 0.000 0.472 693 G N 1.985 110.937 108.800 0.254 0.000 2.391 693 G HA2 0.220 4.198 3.960 0.029 0.000 0.234 693 G HA3 0.220 4.198 3.960 0.029 0.000 0.234 693 G C 0.310 175.292 174.900 0.138 0.000 1.284 693 G CA -0.151 45.067 45.100 0.197 0.000 0.873 693 G HN 0.747 nan 8.290 nan 0.000 0.549 694 A N 1.810 124.664 122.820 0.057 0.000 2.407 694 A HA 0.526 4.864 4.320 0.029 0.000 0.248 694 A C -0.337 177.281 177.584 0.056 0.000 1.082 694 A CA -0.425 51.645 52.037 0.055 0.000 0.785 694 A CB 0.402 19.449 19.000 0.078 0.000 1.020 694 A HN 0.806 nan 8.150 nan 0.000 0.489 695 F N 3.001 122.944 119.950 -0.012 0.000 2.404 695 F HA 0.497 5.042 4.527 0.030 0.000 0.345 695 F C 0.001 175.790 175.800 -0.019 0.000 1.110 695 F CA -0.415 57.568 58.000 -0.029 0.000 1.130 695 F CB 1.447 40.440 39.000 -0.012 0.000 1.129 695 F HN 0.464 nan 8.300 nan 0.000 0.500 696 V N 6.664 126.003 119.914 -0.959 0.000 2.525 696 V HA 0.586 4.723 4.120 0.029 0.000 0.299 696 V C -0.669 174.871 176.094 -0.924 0.000 1.034 696 V CA -0.064 61.829 62.300 -0.679 0.000 0.863 696 V CB 1.291 32.838 31.823 -0.460 0.000 0.999 696 V HN 1.007 nan 8.190 nan 0.000 0.423 697 S N 3.481 118.803 115.700 -0.630 0.000 2.614 697 S HA 0.337 4.825 4.470 0.029 0.000 0.265 697 S C 0.563 175.066 174.600 -0.162 0.000 1.303 697 S CA -0.081 57.919 58.200 -0.334 0.000 1.000 697 S CB 1.240 64.440 63.200 -0.000 0.000 0.935 697 S HN 0.783 nan 8.310 nan 0.000 0.551 698 D N 0.641 120.991 120.400 -0.083 0.000 2.264 698 D HA -0.040 4.618 4.640 0.029 0.000 0.208 698 D C 1.070 177.364 176.300 -0.010 0.000 0.966 698 D CA 0.966 54.933 54.000 -0.055 0.000 0.864 698 D CB -0.261 40.515 40.800 -0.039 0.000 0.933 698 D HN 0.555 nan 8.370 nan 0.000 0.499 699 D N 0.750 121.155 120.400 0.009 0.000 2.091 699 D HA -0.089 4.569 4.640 0.029 0.000 0.199 699 D C 1.914 178.259 176.300 0.074 0.000 0.980 699 D CA 0.690 54.722 54.000 0.053 0.000 0.831 699 D CB -0.221 40.609 40.800 0.049 0.000 0.987 699 D HN 0.296 nan 8.370 nan 0.000 0.460 700 E N 0.234 120.464 120.200 0.052 0.000 2.130 700 E HA -0.146 4.221 4.350 0.029 0.000 0.196 700 E C 2.193 178.827 176.600 0.057 0.000 0.998 700 E CA 0.723 57.172 56.400 0.082 0.000 0.806 700 E CB 0.106 29.866 29.700 0.100 0.000 0.738 700 E HN 0.073 nan 8.360 nan 0.000 0.459 701 V N 0.347 120.257 119.914 -0.007 0.000 2.255 701 V HA -0.254 3.884 4.120 0.029 0.000 0.243 701 V C 2.202 178.229 176.094 -0.111 0.000 1.038 701 V CA 2.207 64.453 62.300 -0.091 0.000 1.008 701 V CB -0.592 31.131 31.823 -0.167 0.000 0.645 701 V HN 0.323 nan 8.190 nan 0.000 0.449 702 H N 0.291 119.276 119.070 -0.141 0.000 2.394 702 H HA -0.213 4.361 4.556 0.029 0.000 0.297 702 H C 2.446 177.734 175.328 -0.066 0.000 1.113 702 H CA 2.392 58.371 56.048 -0.115 0.000 1.277 702 H CB -0.065 29.652 29.762 -0.074 0.000 1.370 702 H HN 0.219 nan 8.280 nan 0.000 0.506 703 R N -0.606 119.885 120.500 -0.017 0.000 2.070 703 R HA -0.103 4.254 4.340 0.029 0.000 0.232 703 R C 2.371 178.635 176.300 -0.060 0.000 1.138 703 R CA 1.717 57.802 56.100 -0.026 0.000 0.936 703 R CB -0.323 30.011 30.300 0.057 0.000 0.839 703 R HN 0.236 nan 8.270 nan 0.000 0.429 704 V N 0.453 120.344 119.914 -0.039 0.000 2.568 704 V HA -0.207 3.931 4.120 0.029 0.000 0.253 704 V C 2.251 178.331 176.094 -0.023 0.000 1.072 704 V CA 1.361 63.619 62.300 -0.069 0.000 1.084 704 V CB -0.332 31.364 31.823 -0.211 0.000 0.676 704 V HN 0.172 nan 8.190 nan 0.000 0.469 705 V N -0.270 119.587 119.914 -0.094 0.000 2.244 705 V HA -0.168 3.970 4.120 0.029 0.000 0.244 705 V C 2.624 178.701 176.094 -0.029 0.000 1.042 705 V CA 1.798 64.058 62.300 -0.065 0.000 1.006 705 V CB -0.603 31.091 31.823 -0.216 0.000 0.641 705 V HN 0.494 nan 8.190 nan 0.000 0.446 706 E N 0.591 120.697 120.200 -0.156 0.000 2.097 706 E HA -0.246 4.122 4.350 0.029 0.000 0.196 706 E C 2.337 178.910 176.600 -0.044 0.000 1.000 706 E CA 1.637 57.964 56.400 -0.122 0.000 0.804 706 E CB -0.719 28.866 29.700 -0.193 0.000 0.740 706 E HN 0.570 nan 8.360 nan 0.000 0.454 707 A N 0.107 122.893 122.820 -0.057 0.000 1.940 707 A HA -0.181 4.157 4.320 0.029 0.000 0.219 707 A C 2.100 179.616 177.584 -0.112 0.000 1.176 707 A CA 1.454 53.430 52.037 -0.101 0.000 0.631 707 A CB -1.038 17.876 19.000 -0.144 0.000 0.814 707 A HN 0.366 nan 8.150 nan 0.000 0.446 708 W N -0.329 120.964 121.300 -0.012 0.000 2.494 708 W HA 0.038 4.717 4.660 0.032 0.000 0.286 708 W C 2.259 178.790 176.519 0.021 0.000 1.218 708 W CA 1.006 58.370 57.345 0.032 0.000 1.313 708 W CB 0.136 29.637 29.460 0.068 0.000 1.105 708 W HN 0.197 nan 8.180 nan 0.000 0.561 709 K N 0.217 120.757 120.400 0.233 0.000 2.209 709 K HA -0.151 4.187 4.320 0.029 0.000 0.204 709 K C 1.711 178.362 176.600 0.086 0.000 1.048 709 K CA 1.030 57.395 56.287 0.130 0.000 0.940 709 K CB -0.378 32.156 32.500 0.057 0.000 0.729 709 K HN 0.257 nan 8.250 nan 0.000 0.451 710 L N 0.228 121.487 121.223 0.059 0.000 2.068 710 L HA -0.092 4.265 4.340 0.029 0.000 0.204 710 L C 2.076 178.968 176.870 0.036 0.000 1.076 710 L CA 1.017 55.871 54.840 0.023 0.000 0.753 710 L CB -0.254 41.797 42.059 -0.014 0.000 0.910 710 L HN 0.075 nan 8.230 nan 0.000 0.439 711 R N 0.332 120.863 120.500 0.052 0.000 2.377 711 R HA 0.059 4.417 4.340 0.029 0.000 0.207 711 R C 0.307 176.696 176.300 0.149 0.000 1.075 711 R CA 0.507 56.650 56.100 0.072 0.000 1.035 711 R CB -0.211 30.086 30.300 -0.004 0.000 0.857 711 R HN 0.420 nan 8.270 nan 0.000 0.475 712 G N -1.165 107.716 108.800 0.135 0.000 2.358 712 G HA2 0.393 4.371 3.960 0.029 0.000 0.301 712 G HA3 0.393 4.371 3.960 0.029 0.000 0.301 712 G C -1.730 173.200 174.900 0.050 0.000 1.539 712 G CA -0.440 44.713 45.100 0.089 0.000 0.893 712 G HN 0.144 nan 8.290 nan 0.000 0.636 713 A N 1.134 123.950 122.820 -0.007 0.000 2.264 713 A HA 0.938 5.275 4.320 0.029 0.000 0.304 713 A C -2.075 175.438 177.584 -0.118 0.000 1.100 713 A CA -1.444 50.559 52.037 -0.057 0.000 0.839 713 A CB 0.619 19.575 19.000 -0.074 0.000 1.121 713 A HN 0.631 nan 8.150 nan 0.000 0.496 714 P HA 0.085 nan 4.420 nan 0.000 0.269 714 P C -1.138 175.869 177.300 -0.488 0.000 1.252 714 P CA 0.266 63.123 63.100 -0.403 0.000 0.780 714 P CB 0.610 31.886 31.700 -0.707 0.000 0.829 715 D N 3.913 124.167 120.400 -0.244 0.000 2.639 715 D HA 0.116 4.773 4.640 0.029 0.000 0.233 715 D C -0.133 176.173 176.300 0.010 0.000 1.161 715 D CA -0.556 53.365 54.000 -0.132 0.000 1.003 715 D CB -0.744 40.016 40.800 -0.065 0.000 1.034 715 D HN 0.267 nan 8.370 nan 0.000 0.514 716 Y N 1.106 121.374 120.300 -0.053 0.000 2.357 716 Y HA 0.235 4.800 4.550 0.024 0.000 0.340 716 Y C 0.705 176.557 175.900 -0.081 0.000 1.260 716 Y CA -1.062 56.991 58.100 -0.078 0.000 1.425 716 Y CB 0.894 39.312 38.460 -0.070 0.000 1.326 716 Y HN 0.095 nan 8.280 nan 0.000 0.580 717 I N 1.137 121.733 120.570 0.044 0.000 2.833 717 I HA 0.052 4.240 4.170 0.029 0.000 0.286 717 I C 0.969 177.033 176.117 -0.088 0.000 1.287 717 I CA -0.091 61.189 61.300 -0.034 0.000 1.046 717 I CB 0.795 38.732 38.000 -0.106 0.000 1.612 717 I HN 0.659 nan 8.210 nan 0.000 0.585 718 E N 1.784 121.969 120.200 -0.024 0.000 2.324 718 E HA -0.352 4.015 4.350 0.029 0.000 0.205 718 E C 1.522 178.084 176.600 -0.064 0.000 1.031 718 E CA 1.850 58.222 56.400 -0.045 0.000 0.836 718 E CB 0.261 29.962 29.700 0.002 0.000 0.742 718 E HN 0.670 nan 8.360 nan 0.000 0.491 719 D N 0.588 120.962 120.400 -0.043 0.000 2.133 719 D HA -0.214 4.444 4.640 0.029 0.000 0.195 719 D C 1.960 178.234 176.300 -0.044 0.000 0.997 719 D CA 1.349 55.349 54.000 -0.001 0.000 0.840 719 D CB -0.352 40.490 40.800 0.070 0.000 0.947 719 D HN 0.444 nan 8.370 nan 0.000 0.452 720 I N -0.108 120.305 120.570 -0.261 0.000 2.151 720 I HA -0.261 3.927 4.170 0.029 0.000 0.243 720 I C 1.950 177.943 176.117 -0.207 0.000 1.080 720 I CA 1.137 62.139 61.300 -0.497 0.000 1.339 720 I CB -0.016 37.366 38.000 -1.030 0.000 1.039 720 I HN 0.064 nan 8.210 nan 0.000 0.409 721 L N 0.752 121.867 121.223 -0.180 0.000 2.552 721 L HA 0.140 4.498 4.340 0.029 0.000 0.227 721 L C 0.987 177.830 176.870 -0.046 0.000 1.146 721 L CA 0.049 54.823 54.840 -0.109 0.000 0.858 721 L CB -0.521 41.459 42.059 -0.131 0.000 0.969 721 L HN 0.304 nan 8.230 nan 0.000 0.451 722 A N 0.000 122.805 122.820 -0.025 0.000 2.254 722 A HA 0.000 4.338 4.320 0.029 0.000 0.244 722 A CA 0.000 52.039 52.037 0.003 0.000 0.836 722 A CB 0.000 19.000 19.000 0.001 0.000 0.831 722 A HN 0.000 nan 8.150 nan 0.000 0.486