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_A 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 0.000 176.725 176.870 -0.241 0.000 1.165 315 L CA 0.000 54.693 54.840 -0.245 0.000 0.813 315 L CB 0.000 42.073 42.059 0.023 0.000 0.961 316 P HA 0.095 nan 4.420 nan 0.000 0.263 316 P C -2.683 174.674 177.300 0.095 0.000 1.175 316 P CA -0.481 62.513 63.100 -0.176 0.000 0.761 316 P CB -0.446 31.080 31.700 -0.289 0.000 0.794 317 P HA 0.183 nan 4.420 nan 0.000 0.285 317 P C 0.967 178.215 177.300 -0.086 0.000 1.259 317 P CA -0.401 62.691 63.100 -0.012 0.000 0.794 317 P CB 1.123 32.806 31.700 -0.029 0.000 0.940 318 L N 1.639 122.693 121.223 -0.281 0.000 2.642 318 L HA -0.124 4.212 4.340 -0.006 0.000 0.236 318 L C 1.977 178.705 176.870 -0.236 0.000 1.169 318 L CA 0.879 55.422 54.840 -0.495 0.000 0.851 318 L CB -0.846 40.950 42.059 -0.439 0.000 0.968 318 L HN 0.377 nan 8.230 nan 0.000 0.453 319 S N 0.074 115.705 115.700 -0.116 0.000 2.474 319 S HA -0.045 4.422 4.470 -0.006 0.000 0.235 319 S C 1.819 176.413 174.600 -0.010 0.000 0.997 319 S CA 0.760 58.928 58.200 -0.054 0.000 0.949 319 S CB -0.131 63.049 63.200 -0.034 0.000 0.766 319 S HN 0.389 nan 8.310 nan 0.000 0.517 320 L N 0.822 122.063 121.223 0.029 0.000 2.465 320 L HA 0.131 4.468 4.340 -0.006 0.000 0.224 320 L C 0.417 177.350 176.870 0.104 0.000 1.145 320 L CA 0.474 55.369 54.840 0.092 0.000 0.834 320 L CB -0.351 41.813 42.059 0.176 0.000 0.944 320 L HN 0.221 nan 8.230 nan 0.000 0.451 321 L N 0.070 121.330 121.223 0.062 0.000 2.326 321 L HA 0.177 4.514 4.340 -0.006 0.000 0.278 321 L C -0.112 176.788 176.870 0.050 0.000 1.092 321 L CA -0.804 54.079 54.840 0.072 0.000 0.810 321 L CB 0.584 42.644 42.059 0.003 0.000 1.153 321 L HN 0.003 nan 8.230 nan 0.000 0.439 322 D N 3.202 123.651 120.400 0.081 0.000 2.449 322 D HA 0.112 4.748 4.640 -0.006 0.000 0.236 322 D C -2.167 174.168 176.300 0.058 0.000 1.149 322 D CA -0.672 53.372 54.000 0.073 0.000 0.878 322 D CB 0.333 41.195 40.800 0.103 0.000 1.198 322 D HN 0.238 nan 8.370 nan 0.000 0.446 323 P HA 0.212 nan 4.420 nan 0.000 0.276 323 P C -0.941 176.386 177.300 0.045 0.000 1.244 323 P CA -0.522 62.597 63.100 0.031 0.000 0.801 323 P CB 0.582 32.295 31.700 0.022 0.000 1.006 324 A N 2.208 125.053 122.820 0.041 0.000 2.515 324 A HA 0.049 4.365 4.320 -0.006 0.000 0.263 324 A C 0.299 177.909 177.584 0.043 0.000 1.096 324 A CA 0.007 52.077 52.037 0.053 0.000 0.769 324 A CB -0.856 18.178 19.000 0.056 0.000 1.040 324 A HN 0.526 nan 8.150 nan 0.000 0.505 325 E N 1.508 121.735 120.200 0.044 0.000 2.418 325 E HA 0.176 4.523 4.350 -0.006 0.000 0.261 325 E C -0.168 176.447 176.600 0.025 0.000 1.070 325 E CA -0.487 55.930 56.400 0.028 0.000 0.931 325 E CB 0.495 30.206 29.700 0.019 0.000 0.954 325 E HN 0.442 nan 8.360 nan 0.000 0.439 326 V N 3.190 123.113 119.914 0.015 0.000 2.536 326 V HA -0.153 3.963 4.120 -0.006 0.000 0.287 326 V C 0.718 176.821 176.094 0.014 0.000 0.979 326 V CA 0.637 62.944 62.300 0.012 0.000 1.161 326 V CB -1.196 30.629 31.823 0.004 0.000 0.915 326 V HN 0.595 nan 8.190 nan 0.000 0.467 327 K N 4.351 124.764 120.400 0.022 0.000 2.081 327 K HA 0.087 4.404 4.320 -0.006 0.000 0.230 327 K C 0.350 176.961 176.600 0.019 0.000 1.199 327 K CA 0.136 56.440 56.287 0.029 0.000 1.130 327 K CB -0.093 32.430 32.500 0.039 0.000 1.386 327 K HN 0.690 nan 8.250 nan 0.000 0.280 328 Q N 3.817 123.621 119.800 0.007 0.000 3.004 328 Q HA -0.035 4.301 4.340 -0.006 0.000 0.256 328 Q C 0.122 176.112 176.000 -0.018 0.000 1.387 328 Q CA -0.347 55.449 55.803 -0.012 0.000 0.962 328 Q CB 0.308 29.032 28.738 -0.025 0.000 1.676 328 Q HN 0.602 nan 8.270 nan 0.000 0.568 329 K N 0.089 120.494 120.400 0.008 0.000 3.861 329 K HA 0.324 4.640 4.320 -0.006 0.000 0.225 329 K C -0.360 176.233 176.600 -0.013 0.000 1.097 329 K CA 0.598 56.915 56.287 0.049 0.000 1.792 329 K CB -0.878 31.694 32.500 0.120 0.000 2.642 329 K HN 0.508 nan 8.250 nan 0.000 0.702 330 S N -0.787 114.980 115.700 0.111 0.000 3.162 330 S HA -0.187 4.280 4.470 -0.006 0.000 0.840 330 S C -1.159 173.446 174.600 0.009 0.000 0.985 330 S CA 0.150 58.411 58.200 0.101 0.000 1.295 330 S CB -2.491 60.722 63.200 0.022 0.000 1.006 330 S HN 0.426 nan 8.310 nan 0.000 0.370 331 Y N 2.537 122.835 120.300 -0.004 0.000 2.388 331 Y HA 0.536 5.083 4.550 -0.006 0.000 0.328 331 Y C 1.061 176.960 175.900 -0.001 0.000 0.963 331 Y CA -0.464 57.638 58.100 0.003 0.000 1.240 331 Y CB 1.541 40.005 38.460 0.007 0.000 1.118 331 Y HN 1.035 nan 8.280 nan 0.000 0.484 332 S N 3.250 118.996 115.700 0.076 0.000 2.599 332 S HA -0.061 4.405 4.470 -0.006 0.000 0.303 332 S C -1.869 172.771 174.600 0.067 0.000 1.267 332 S CA -0.827 57.404 58.200 0.052 0.000 1.055 332 S CB 0.756 63.971 63.200 0.025 0.000 0.790 332 S HN 0.479 nan 8.310 nan 0.000 0.500 333 P HA -0.204 nan 4.420 nan 0.000 0.218 333 P C 1.326 178.649 177.300 0.038 0.000 1.146 333 P CA 1.815 64.933 63.100 0.030 0.000 0.820 333 P CB -0.059 31.650 31.700 0.015 0.000 0.778 334 E N -1.438 118.786 120.200 0.041 0.000 2.076 334 E HA -0.071 4.276 4.350 -0.006 0.000 0.190 334 E C 1.887 178.525 176.600 0.063 0.000 0.979 334 E CA 0.983 57.408 56.400 0.042 0.000 0.807 334 E CB -1.000 28.718 29.700 0.031 0.000 0.761 334 E HN 0.077 nan 8.360 nan 0.000 0.454 335 S N 1.478 117.226 115.700 0.080 0.000 2.353 335 S HA -0.097 4.370 4.470 -0.006 0.000 0.222 335 S C 2.039 176.727 174.600 0.147 0.000 1.035 335 S CA 1.114 59.383 58.200 0.115 0.000 1.025 335 S CB -0.341 62.947 63.200 0.147 0.000 0.902 335 S HN 0.205 nan 8.310 nan 0.000 0.440 336 L N 1.243 122.552 121.223 0.143 0.000 2.079 336 L HA -0.122 4.214 4.340 -0.006 0.000 0.210 336 L C 2.741 179.701 176.870 0.150 0.000 1.081 336 L CA 1.292 56.211 54.840 0.132 0.000 0.752 336 L CB -0.516 41.558 42.059 0.024 0.000 0.896 336 L HN 0.356 nan 8.230 nan 0.000 0.433 337 E N 0.232 120.491 120.200 0.097 0.000 2.150 337 E HA -0.183 4.164 4.350 -0.006 0.000 0.193 337 E C 2.156 178.812 176.600 0.093 0.000 0.985 337 E CA 1.061 57.513 56.400 0.086 0.000 0.814 337 E CB 0.183 29.914 29.700 0.052 0.000 0.752 337 E HN 0.464 nan 8.360 nan 0.000 0.466 338 A N 1.011 123.886 122.820 0.091 0.000 1.855 338 A HA -0.190 4.126 4.320 -0.006 0.000 0.215 338 A C 2.119 179.748 177.584 0.075 0.000 1.191 338 A CA 1.659 53.739 52.037 0.071 0.000 0.613 338 A CB -0.517 18.522 19.000 0.066 0.000 0.829 338 A HN 0.278 nan 8.150 nan 0.000 0.442 339 M N 0.475 120.144 119.600 0.116 0.000 2.149 339 M HA -0.105 4.372 4.480 -0.006 0.000 0.261 339 M C 2.112 178.422 176.300 0.016 0.000 1.064 339 M CA 2.118 57.463 55.300 0.075 0.000 1.102 339 M CB -0.719 31.994 32.600 0.187 0.000 1.369 339 M HN 0.322 nan 8.290 nan 0.000 0.408 340 S N -0.024 115.784 115.700 0.179 0.000 2.359 340 S HA -0.156 4.310 4.470 -0.006 0.000 0.224 340 S C 1.928 176.557 174.600 0.048 0.000 1.035 340 S CA 1.468 59.770 58.200 0.168 0.000 1.018 340 S CB -0.317 63.016 63.200 0.222 0.000 0.876 340 S HN 0.420 nan 8.310 nan 0.000 0.448 341 R N 1.109 121.634 120.500 0.043 0.000 2.115 341 R HA 0.205 4.542 4.340 -0.006 0.000 0.226 341 R C 2.155 178.451 176.300 -0.007 0.000 1.100 341 R CA 0.598 56.709 56.100 0.019 0.000 0.980 341 R CB -1.016 29.297 30.300 0.022 0.000 0.875 341 R HN 0.354 nan 8.270 nan 0.000 0.445 342 L N -0.018 121.193 121.223 -0.019 0.000 1.989 342 L HA -0.199 4.138 4.340 -0.006 0.000 0.211 342 L C 2.133 178.968 176.870 -0.060 0.000 1.071 342 L CA 1.513 56.331 54.840 -0.037 0.000 0.749 342 L CB -0.404 41.631 42.059 -0.040 0.000 0.890 342 L HN 0.268 nan 8.230 nan 0.000 0.431 343 L N -0.121 121.035 121.223 -0.113 0.000 1.971 343 L HA -0.331 4.006 4.340 -0.006 0.000 0.215 343 L C 2.532 179.372 176.870 -0.051 0.000 1.072 343 L CA 1.895 56.655 54.840 -0.135 0.000 0.758 343 L CB -0.314 41.586 42.059 -0.266 0.000 0.889 343 L HN 0.378 nan 8.230 nan 0.000 0.433 344 E N -0.272 119.910 120.200 -0.030 0.000 2.070 344 E HA -0.282 4.064 4.350 -0.006 0.000 0.197 344 E C 2.132 178.731 176.600 -0.003 0.000 1.004 344 E CA 1.522 57.922 56.400 -0.001 0.000 0.805 344 E CB -0.053 29.653 29.700 0.010 0.000 0.744 344 E HN 0.436 nan 8.360 nan 0.000 0.451 345 I N 1.381 121.942 120.570 -0.015 0.000 2.142 345 I HA -0.248 3.919 4.170 -0.006 0.000 0.240 345 I C 2.145 178.237 176.117 -0.041 0.000 1.078 345 I CA 1.381 62.665 61.300 -0.027 0.000 1.343 345 I CB -0.996 36.984 38.000 -0.032 0.000 1.046 345 I HN 0.044 nan 8.210 nan 0.000 0.405 346 K N 0.768 121.148 120.400 -0.032 0.000 2.063 346 K HA -0.095 4.222 4.320 -0.006 0.000 0.208 346 K C 2.237 178.873 176.600 0.060 0.000 1.048 346 K CA 1.107 57.377 56.287 -0.029 0.000 0.928 346 K CB -0.756 31.765 32.500 0.035 0.000 0.713 346 K HN 0.342 nan 8.250 nan 0.000 0.442 347 L N 0.963 122.253 121.223 0.111 0.000 2.141 347 L HA -0.136 4.201 4.340 -0.006 0.000 0.209 347 L C 2.597 179.542 176.870 0.125 0.000 1.094 347 L CA 0.996 55.943 54.840 0.180 0.000 0.763 347 L CB -0.269 41.848 42.059 0.096 0.000 0.908 347 L HN 0.097 nan 8.230 nan 0.000 0.437 348 K N 0.538 120.961 120.400 0.039 0.000 2.097 348 K HA -0.163 4.154 4.320 -0.006 0.000 0.205 348 K C 1.857 178.437 176.600 -0.033 0.000 1.050 348 K CA 1.336 57.629 56.287 0.010 0.000 0.938 348 K CB 0.004 32.499 32.500 -0.008 0.000 0.718 348 K HN 0.391 nan 8.250 nan 0.000 0.442 349 E N -0.724 119.402 120.200 -0.124 0.000 2.118 349 E HA -0.129 4.218 4.350 -0.006 0.000 0.195 349 E C 0.747 177.174 176.600 -0.289 0.000 0.992 349 E CA 0.894 57.138 56.400 -0.260 0.000 0.804 349 E CB -0.055 29.391 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 2.181 350 F HA 0.207 4.730 4.527 -0.006 0.000 0.285 350 F C 2.039 177.836 175.800 -0.004 0.000 1.134 350 F CA -0.215 57.781 58.000 -0.006 0.000 1.139 350 F CB -0.068 38.928 39.000 -0.007 0.000 1.614 350 F HN -0.113 nan 8.300 nan 0.000 0.519 351 G N -0.035 108.906 108.800 0.235 0.000 2.459 351 G HA2 -0.122 3.835 3.960 -0.006 0.000 0.217 351 G HA3 -0.122 3.835 3.960 -0.006 0.000 0.217 351 G C 0.460 175.412 174.900 0.085 0.000 1.183 351 G CA 0.928 46.098 45.100 0.116 0.000 0.776 351 G HN 0.492 nan 8.290 nan 0.000 0.552 352 V N -0.957 119.012 119.914 0.092 0.000 2.715 352 V HA 0.450 4.567 4.120 -0.006 0.000 0.299 352 V C -0.260 175.867 176.094 0.055 0.000 1.054 352 V CA -0.815 61.523 62.300 0.063 0.000 1.077 352 V CB 1.573 33.428 31.823 0.054 0.000 0.972 352 V HN 0.297 nan 8.190 nan 0.000 0.484 353 E N 3.720 123.944 120.200 0.039 0.000 2.129 353 E HA 0.615 4.961 4.350 -0.006 0.000 0.268 353 E C -1.487 175.131 176.600 0.030 0.000 0.900 353 E CA -0.457 55.962 56.400 0.031 0.000 0.755 353 E CB 1.916 31.630 29.700 0.024 0.000 1.117 353 E HN 0.794 nan 8.360 nan 0.000 0.410 354 V N 2.992 122.925 119.914 0.032 0.000 3.181 354 V HA 0.649 4.766 4.120 -0.006 0.000 0.308 354 V C -1.459 174.655 176.094 0.034 0.000 1.214 354 V CA -0.373 61.948 62.300 0.034 0.000 1.053 354 V CB 2.586 34.432 31.823 0.038 0.000 1.069 354 V HN 0.766 nan 8.190 nan 0.000 0.441 355 S N 2.015 117.739 115.700 0.040 0.000 2.571 355 S HA 0.678 5.145 4.470 -0.006 0.000 0.284 355 S C -0.983 173.653 174.600 0.060 0.000 1.128 355 S CA -0.667 57.559 58.200 0.044 0.000 0.970 355 S CB 1.342 64.563 63.200 0.036 0.000 1.039 355 S HN 0.878 nan 8.310 nan 0.000 0.485 356 V N 2.903 122.863 119.914 0.077 0.000 2.599 356 V HA 0.063 4.179 4.120 -0.006 0.000 0.300 356 V C 1.101 177.242 176.094 0.079 0.000 1.034 356 V CA 0.709 63.076 62.300 0.111 0.000 1.115 356 V CB 0.660 32.580 31.823 0.161 0.000 0.934 356 V HN 1.140 nan 8.190 nan 0.000 0.485 357 D N 1.930 122.377 120.400 0.079 0.000 2.380 357 D HA 0.124 4.760 4.640 -0.006 0.000 0.212 357 D C 0.444 176.762 176.300 0.030 0.000 1.021 357 D CA 0.922 54.955 54.000 0.055 0.000 0.884 357 D CB 0.509 41.347 40.800 0.064 0.000 1.001 357 D HN 0.771 nan 8.370 nan 0.000 0.506 358 S N -1.402 114.307 115.700 0.015 0.000 2.586 358 S HA 0.480 4.947 4.470 -0.006 0.000 0.277 358 S C -1.393 173.048 174.600 -0.266 0.000 1.131 358 S CA -1.095 57.033 58.200 -0.120 0.000 0.848 358 S CB 1.513 64.657 63.200 -0.093 0.000 1.091 358 S HN -0.112 nan 8.310 nan 0.000 0.453 359 V N 2.595 122.200 119.914 -0.516 0.000 2.604 359 V HA 0.593 4.709 4.120 -0.006 0.000 0.305 359 V C -0.969 174.643 176.094 -0.803 0.000 1.043 359 V CA -0.517 61.396 62.300 -0.646 0.000 0.888 359 V CB 1.726 33.201 31.823 -0.581 0.000 0.995 359 V HN 1.017 nan 8.190 nan 0.000 0.429 360 H N 4.448 123.319 119.070 -0.331 0.000 2.854 360 H HA 0.320 4.873 4.556 -0.006 0.000 0.275 360 H C -2.701 172.488 175.328 -0.232 0.000 1.198 360 H CA -1.540 54.383 56.048 -0.208 0.000 1.489 360 H CB 1.908 31.594 29.762 -0.127 0.000 1.519 360 H HN 0.447 nan 8.280 nan 0.000 0.503 361 P HA 0.273 nan 4.420 nan 0.000 0.274 361 P C 0.328 177.567 177.300 -0.103 0.000 1.231 361 P CA -0.051 62.916 63.100 -0.220 0.000 0.790 361 P CB 2.066 33.591 31.700 -0.292 0.000 0.951 362 G N 0.771 109.509 108.800 -0.103 0.000 2.788 362 G HA2 0.490 4.446 3.960 -0.006 0.000 0.293 362 G HA3 0.490 4.446 3.960 -0.006 0.000 0.293 362 G C -2.445 172.437 174.900 -0.029 0.000 1.392 362 G CA -1.070 44.017 45.100 -0.021 0.000 0.810 362 G HN 0.095 nan 8.290 nan 0.000 0.508 363 P HA -0.001 nan 4.420 nan 0.000 0.216 363 P C 1.534 178.775 177.300 -0.098 0.000 1.153 363 P CA 0.963 64.057 63.100 -0.010 0.000 0.848 363 P CB 0.270 31.999 31.700 0.049 0.000 0.787 364 V N -1.126 118.610 119.914 -0.296 0.000 3.048 364 V HA 0.147 4.263 4.120 -0.006 0.000 0.241 364 V C 1.223 177.230 176.094 -0.144 0.000 1.129 364 V CA 0.571 62.679 62.300 -0.320 0.000 1.128 364 V CB -0.048 31.348 31.823 -0.712 0.000 0.849 364 V HN 0.024 nan 8.190 nan 0.000 0.475 365 I N -1.531 118.985 120.570 -0.090 0.000 3.322 365 I HA 0.656 4.823 4.170 -0.006 0.000 0.313 365 I C -1.086 175.031 176.117 0.000 0.000 1.129 365 I CA -0.409 60.903 61.300 0.021 0.000 0.963 365 I CB 1.834 39.903 38.000 0.115 0.000 1.273 365 I HN 0.002 nan 8.210 nan 0.000 0.473 366 T N 2.973 117.548 114.554 0.036 0.000 2.879 366 T HA 0.430 4.776 4.350 -0.006 0.000 0.290 366 T C -0.406 174.324 174.700 0.050 0.000 0.993 366 T CA -0.464 61.603 62.100 -0.053 0.000 0.975 366 T CB 1.445 70.205 68.868 -0.180 0.000 0.981 366 T HN 0.708 nan 8.240 nan 0.000 0.439 367 R N 2.788 123.281 120.500 -0.012 0.000 2.297 367 R HA 0.491 4.827 4.340 -0.006 0.000 0.308 367 R C -1.379 174.921 176.300 0.000 0.000 1.029 367 R CA -0.403 55.757 56.100 0.100 0.000 0.929 367 R CB 0.324 30.674 30.300 0.083 0.000 1.046 367 R HN 0.416 nan 8.270 nan 0.000 0.461 368 F N 3.122 123.126 119.950 0.091 0.000 2.347 368 F HA 0.279 4.802 4.527 -0.006 0.000 0.366 368 F C 0.051 175.906 175.800 0.091 0.000 1.107 368 F CA -0.693 57.354 58.000 0.079 0.000 1.058 368 F CB 1.650 40.673 39.000 0.040 0.000 1.236 368 F HN 0.425 nan 8.300 nan 0.000 0.456 369 E N 5.286 125.629 120.200 0.237 0.000 2.180 369 E HA 0.251 4.598 4.350 -0.006 0.000 0.283 369 E C -0.151 176.540 176.600 0.152 0.000 1.061 369 E CA -0.299 56.207 56.400 0.176 0.000 0.861 369 E CB 1.083 30.888 29.700 0.175 0.000 1.056 369 E HN 0.427 nan 8.360 nan 0.000 0.407 370 I N 0.263 120.908 120.570 0.125 0.000 2.648 370 I HA 0.409 4.576 4.170 -0.006 0.000 0.304 370 I C -0.668 175.491 176.117 0.070 0.000 1.009 370 I CA -1.223 60.137 61.300 0.100 0.000 1.114 370 I CB 1.667 39.721 38.000 0.090 0.000 1.293 370 I HN 0.350 nan 8.210 nan 0.000 0.449 371 Q N 6.184 126.019 119.800 0.058 0.000 2.372 371 Q HA 0.590 4.926 4.340 -0.006 0.000 0.259 371 Q C -2.697 173.326 176.000 0.038 0.000 0.993 371 Q CA -1.864 53.966 55.803 0.044 0.000 0.854 371 Q CB 1.437 30.199 28.738 0.040 0.000 1.231 371 Q HN 0.451 nan 8.270 nan 0.000 0.462 372 P HA 0.124 nan 4.420 nan 0.000 0.268 372 P C -0.930 176.385 177.300 0.025 0.000 1.205 372 P CA 0.050 63.167 63.100 0.029 0.000 0.771 372 P CB 0.873 32.588 31.700 0.025 0.000 0.858 373 A N 3.218 126.052 122.820 0.024 0.000 2.387 373 A HA 0.450 4.767 4.320 -0.006 0.000 0.251 373 A C 0.435 178.030 177.584 0.018 0.000 1.113 373 A CA 0.136 52.185 52.037 0.021 0.000 0.794 373 A CB -0.591 18.421 19.000 0.020 0.000 1.069 373 A HN 0.586 nan 8.150 nan 0.000 0.506 374 A N -1.036 121.793 122.820 0.016 0.000 2.520 374 A HA 0.482 4.798 4.320 -0.006 0.000 0.245 374 A C 1.644 179.235 177.584 0.013 0.000 1.072 374 A CA 0.813 52.858 52.037 0.014 0.000 0.761 374 A CB -0.952 18.055 19.000 0.012 0.000 1.004 374 A HN 2.732 nan 8.150 nan 0.000 0.499 375 G N 0.648 109.456 108.800 0.012 0.000 2.234 375 G HA2 -0.150 3.806 3.960 -0.006 0.000 0.260 375 G HA3 -0.150 3.806 3.960 -0.006 0.000 0.260 375 G C 0.694 175.602 174.900 0.012 0.000 0.987 375 G CA 0.682 45.789 45.100 0.011 0.000 0.625 375 G HN 2.301 nan 8.290 nan 0.000 0.532 376 V N 1.144 121.067 119.914 0.015 0.000 2.555 376 V HA 0.617 4.734 4.120 -0.006 0.000 0.286 376 V C 0.419 176.521 176.094 0.013 0.000 1.044 376 V CA -0.329 61.980 62.300 0.015 0.000 1.026 376 V CB 0.881 32.716 31.823 0.020 0.000 0.981 376 V HN 0.309 nan 8.190 nan 0.000 0.480 377 K N 4.633 125.039 120.400 0.011 0.000 2.172 377 K HA 0.401 4.718 4.320 -0.006 0.000 0.276 377 K C 1.031 177.635 176.600 0.007 0.000 1.013 377 K CA -0.505 55.786 56.287 0.008 0.000 0.913 377 K CB 1.882 34.385 32.500 0.005 0.000 1.055 377 K HN 0.604 nan 8.250 nan 0.000 0.461 378 V N 1.259 121.176 119.914 0.007 0.000 2.317 378 V HA -0.351 3.766 4.120 -0.006 0.000 0.251 378 V C 2.427 178.521 176.094 -0.000 0.000 1.065 378 V CA 2.401 64.704 62.300 0.005 0.000 1.049 378 V CB -1.078 30.748 31.823 0.006 0.000 0.651 378 V HN 1.005 nan 8.190 nan 0.000 0.450 379 S N 1.190 116.889 115.700 -0.003 0.000 2.380 379 S HA -0.342 4.124 4.470 -0.006 0.000 0.229 379 S C 2.044 176.635 174.600 -0.014 0.000 1.043 379 S CA 2.021 60.216 58.200 -0.008 0.000 1.038 379 S CB -0.659 62.537 63.200 -0.007 0.000 0.872 379 S HN 0.635 nan 8.310 nan 0.000 0.456 380 R N 0.607 121.101 120.500 -0.010 0.000 2.103 380 R HA -0.047 4.290 4.340 -0.006 0.000 0.242 380 R C 2.331 178.616 176.300 -0.025 0.000 1.142 380 R CA 1.750 57.842 56.100 -0.014 0.000 0.960 380 R CB -0.659 29.642 30.300 0.000 0.000 0.858 380 R HN 0.427 nan 8.270 nan 0.000 0.439 381 I N 0.729 121.290 120.570 -0.015 0.000 2.113 381 I HA -0.217 3.949 4.170 -0.006 0.000 0.238 381 I C 2.253 178.348 176.117 -0.036 0.000 1.070 381 I CA 1.448 62.737 61.300 -0.019 0.000 1.332 381 I CB -1.366 36.634 38.000 -0.000 0.000 1.044 381 I HN 0.072 nan 8.210 nan 0.000 0.402 382 S N 1.085 116.769 115.700 -0.025 0.000 2.374 382 S HA -0.234 4.233 4.470 -0.006 0.000 0.227 382 S C 1.722 176.294 174.600 -0.046 0.000 1.037 382 S CA 1.809 59.992 58.200 -0.028 0.000 1.024 382 S CB -0.756 62.433 63.200 -0.018 0.000 0.861 382 S HN 0.509 nan 8.310 nan 0.000 0.456 383 N N 1.266 119.934 118.700 -0.052 0.000 2.272 383 N HA -0.055 4.682 4.740 -0.006 0.000 0.185 383 N C 0.925 176.369 175.510 -0.110 0.000 1.014 383 N CA 0.895 53.905 53.050 -0.067 0.000 0.870 383 N CB -0.225 38.228 38.487 -0.056 0.000 0.975 383 N HN 0.463 nan 8.380 nan 0.000 0.433 384 L N -2.828 118.304 121.223 -0.150 0.000 3.108 384 L HA 0.631 4.968 4.340 -0.006 0.000 0.251 384 L C 0.927 177.662 176.870 -0.225 0.000 1.315 384 L CA -0.401 54.283 54.840 -0.259 0.000 1.048 384 L CB 0.298 42.078 42.059 -0.466 0.000 1.432 384 L HN -0.143 nan 8.230 nan 0.000 0.543 385 A N 0.710 123.452 122.820 -0.129 0.000 1.968 385 A HA -0.096 4.221 4.320 -0.006 0.000 0.217 385 A C 2.298 179.835 177.584 -0.079 0.000 1.169 385 A CA 1.138 53.125 52.037 -0.083 0.000 0.638 385 A CB -0.050 18.922 19.000 -0.046 0.000 0.812 385 A HN 0.444 nan 8.150 nan 0.000 0.446 386 K N 0.494 120.841 120.400 -0.088 0.000 2.025 386 K HA -0.097 4.220 4.320 -0.006 0.000 0.207 386 K C 1.540 178.095 176.600 -0.075 0.000 1.049 386 K CA 1.802 58.050 56.287 -0.065 0.000 0.933 386 K CB -0.234 32.230 32.500 -0.059 0.000 0.714 386 K HN 0.467 nan 8.250 nan 0.000 0.438 387 D N -0.112 120.195 120.400 -0.155 0.000 2.123 387 D HA -0.138 4.499 4.640 -0.006 0.000 0.200 387 D C 1.830 178.093 176.300 -0.061 0.000 0.976 387 D CA 0.800 54.708 54.000 -0.153 0.000 0.831 387 D CB -0.087 40.470 40.800 -0.405 0.000 0.974 387 D HN 0.055 nan 8.370 nan 0.000 0.469 388 L N 1.534 122.671 121.223 -0.144 0.000 2.042 388 L HA -0.147 4.189 4.340 -0.006 0.000 0.210 388 L C 2.230 179.127 176.870 0.045 0.000 1.076 388 L CA 1.783 56.641 54.840 0.031 0.000 0.749 388 L CB -0.806 41.238 42.059 -0.025 0.000 0.893 388 L HN -0.066 nan 8.230 nan 0.000 0.432 389 A N -0.458 122.365 122.820 0.005 0.000 1.908 389 A HA -0.269 4.047 4.320 -0.006 0.000 0.218 389 A C 2.563 180.166 177.584 0.032 0.000 1.181 389 A CA 1.922 53.967 52.037 0.014 0.000 0.627 389 A CB -0.663 18.340 19.000 0.006 0.000 0.818 389 A HN 0.537 nan 8.150 nan 0.000 0.445 390 R N 0.219 120.744 120.500 0.042 0.000 2.075 390 R HA -0.126 4.211 4.340 -0.006 0.000 0.232 390 R C 2.466 178.807 176.300 0.069 0.000 1.126 390 R CA 1.921 58.052 56.100 0.052 0.000 0.963 390 R CB -0.336 29.998 30.300 0.057 0.000 0.858 390 R HN 0.631 nan 8.270 nan 0.000 0.435 391 S N 0.233 116.001 115.700 0.113 0.000 2.419 391 S HA -0.093 4.374 4.470 -0.006 0.000 0.233 391 S C 1.754 176.386 174.600 0.053 0.000 1.016 391 S CA 0.942 59.203 58.200 0.101 0.000 0.974 391 S CB -0.198 63.106 63.200 0.173 0.000 0.786 391 S HN 0.404 nan 8.310 nan 0.000 0.492 392 L N 0.763 122.013 121.223 0.045 0.000 2.592 392 L HA 0.406 4.743 4.340 -0.006 0.000 0.227 392 L C 1.500 178.382 176.870 0.020 0.000 1.127 392 L CA 0.224 55.074 54.840 0.017 0.000 0.884 392 L CB -0.571 41.485 42.059 -0.005 0.000 1.065 392 L HN 0.469 nan 8.230 nan 0.000 0.457 393 A N 0.494 123.331 122.820 0.028 0.000 2.822 393 A HA -0.166 4.151 4.320 -0.006 0.000 0.287 393 A C 0.408 178.010 177.584 0.029 0.000 1.479 393 A CA 0.938 52.991 52.037 0.027 0.000 0.779 393 A CB -2.468 16.547 19.000 0.025 0.000 1.022 393 A HN 0.331 nan 8.150 nan 0.000 0.532 394 V N -3.193 116.738 119.914 0.029 0.000 2.769 394 V HA 0.726 4.843 4.120 -0.006 0.000 0.312 394 V C 1.378 177.491 176.094 0.031 0.000 1.058 394 V CA -0.285 62.035 62.300 0.033 0.000 0.952 394 V CB 1.681 33.524 31.823 0.033 0.000 1.019 394 V HN 0.659 nan 8.190 nan 0.000 0.445 395 I N 2.018 122.608 120.570 0.034 0.000 2.454 395 I HA -0.035 4.132 4.170 -0.006 0.000 0.254 395 I C 0.915 177.047 176.117 0.026 0.000 1.156 395 I CA 1.833 63.151 61.300 0.030 0.000 1.433 395 I CB 0.216 38.236 38.000 0.033 0.000 1.082 395 I HN 1.115 nan 8.210 nan 0.000 0.432 396 S N -1.886 113.832 115.700 0.030 0.000 2.611 396 S HA 0.488 4.954 4.470 -0.006 0.000 0.270 396 S C -1.045 173.573 174.600 0.030 0.000 1.131 396 S CA -0.876 57.339 58.200 0.025 0.000 0.826 396 S CB 1.844 65.061 63.200 0.028 0.000 1.095 396 S HN -0.078 nan 8.310 nan 0.000 0.461 397 V N 0.728 120.655 119.914 0.023 0.000 2.925 397 V HA 0.780 4.897 4.120 -0.006 0.000 0.311 397 V C -0.976 175.136 176.094 0.030 0.000 1.104 397 V CA -0.799 61.518 62.300 0.029 0.000 0.954 397 V CB 2.117 33.947 31.823 0.011 0.000 1.022 397 V HN 1.080 nan 8.190 nan 0.000 0.427 398 R N 4.387 124.915 120.500 0.047 0.000 2.310 398 R HA 0.667 5.003 4.340 -0.006 0.000 0.324 398 R C -1.674 174.651 176.300 0.041 0.000 0.955 398 R CA -0.421 55.705 56.100 0.042 0.000 0.830 398 R CB 1.639 31.972 30.300 0.055 0.000 1.154 398 R HN 0.547 nan 8.270 nan 0.000 0.458 399 V N 5.925 125.854 119.914 0.025 0.000 2.368 399 V HA 0.148 4.265 4.120 -0.006 0.000 0.266 399 V C 0.008 176.115 176.094 0.022 0.000 1.045 399 V CA -0.546 61.768 62.300 0.024 0.000 0.899 399 V CB 1.367 33.196 31.823 0.009 0.000 1.006 399 V HN 0.520 nan 8.190 nan 0.000 0.470 400 V N 5.646 125.578 119.914 0.029 0.000 2.322 400 V HA 0.167 4.284 4.120 -0.006 0.000 0.258 400 V C 1.334 177.438 176.094 0.016 0.000 1.074 400 V CA -0.082 62.230 62.300 0.019 0.000 0.909 400 V CB 0.532 32.368 31.823 0.020 0.000 1.090 400 V HN 0.943 nan 8.190 nan 0.000 0.486 401 E N 2.761 122.967 120.200 0.010 0.000 2.265 401 E HA -0.094 4.253 4.350 -0.006 0.000 0.196 401 E C 0.499 177.104 176.600 0.007 0.000 0.996 401 E CA 0.855 57.260 56.400 0.008 0.000 0.832 401 E CB 0.540 30.242 29.700 0.003 0.000 0.756 401 E HN 0.494 nan 8.360 nan 0.000 0.491 402 V N 0.857 120.774 119.914 0.004 0.000 2.668 402 V HA 0.348 4.465 4.120 -0.006 0.000 0.304 402 V C -1.575 174.518 176.094 -0.001 0.000 1.071 402 V CA -0.693 61.608 62.300 0.002 0.000 0.894 402 V CB 1.607 33.430 31.823 -0.001 0.000 1.008 402 V HN -0.042 nan 8.190 nan 0.000 0.425 403 I N 8.025 128.596 120.570 0.000 0.000 2.405 403 I HA 0.410 4.576 4.170 -0.006 0.000 0.280 403 I C -2.299 173.814 176.117 -0.006 0.000 1.027 403 I CA -1.996 59.300 61.300 -0.007 0.000 1.161 403 I CB 2.001 39.998 38.000 -0.005 0.000 1.300 403 I HN 0.484 nan 8.210 nan 0.000 0.463 404 P HA -0.089 nan 4.420 nan 0.000 0.259 404 P C 1.016 178.314 177.300 -0.004 0.000 1.155 404 P CA 1.246 64.342 63.100 -0.007 0.000 0.759 404 P CB 0.440 32.134 31.700 -0.010 0.000 0.753 405 G N 2.834 111.633 108.800 -0.001 0.000 2.417 405 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.233 405 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.233 405 G C 0.185 175.089 174.900 0.006 0.000 1.103 405 G CA 0.183 45.284 45.100 0.002 0.000 0.647 405 G HN 0.561 nan 8.290 nan 0.000 0.512 406 K N 0.459 120.863 120.400 0.007 0.000 2.098 406 K HA 0.555 4.872 4.320 -0.006 0.000 0.244 406 K C 1.422 178.030 176.600 0.014 0.000 1.014 406 K CA 0.241 56.536 56.287 0.014 0.000 0.917 406 K CB 0.847 33.358 32.500 0.018 0.000 1.072 406 K HN 0.297 nan 8.250 nan 0.000 0.477 407 T N -3.195 111.370 114.554 0.018 0.000 3.105 407 T HA 0.017 4.363 4.350 -0.006 0.000 0.253 407 T C 0.633 175.347 174.700 0.023 0.000 1.047 407 T CA -0.458 61.652 62.100 0.018 0.000 0.944 407 T CB -0.398 68.481 68.868 0.017 0.000 1.016 407 T HN 0.650 nan 8.240 nan 0.000 0.544 408 T N -0.027 114.544 114.554 0.028 0.000 2.902 408 T HA 0.700 5.046 4.350 -0.006 0.000 0.280 408 T C -0.058 174.663 174.700 0.035 0.000 0.992 408 T CA -0.682 61.441 62.100 0.038 0.000 1.015 408 T CB 1.529 70.429 68.868 0.052 0.000 1.044 408 T HN 0.050 nan 8.240 nan 0.000 0.520 409 V N 0.119 120.059 119.914 0.044 0.000 2.919 409 V HA 0.819 4.936 4.120 -0.006 0.000 0.316 409 V C 0.721 176.851 176.094 0.060 0.000 1.077 409 V CA -0.748 61.577 62.300 0.041 0.000 0.977 409 V CB 2.022 33.867 31.823 0.037 0.000 1.039 409 V HN 1.289 nan 8.190 nan 0.000 0.441 410 G N 1.745 110.580 108.800 0.058 0.000 2.482 410 G HA2 0.772 4.728 3.960 -0.006 0.000 0.317 410 G HA3 0.772 4.728 3.960 -0.006 0.000 0.317 410 G C -1.271 173.685 174.900 0.094 0.000 1.241 410 G CA -0.508 44.642 45.100 0.085 0.000 0.967 410 G HN 0.547 nan 8.290 nan 0.000 0.482 411 I N 1.287 121.944 120.570 0.145 0.000 2.468 411 I HA 0.235 4.402 4.170 -0.006 0.000 0.285 411 I C -0.623 175.617 176.117 0.206 0.000 1.039 411 I CA -0.513 60.867 61.300 0.132 0.000 1.074 411 I CB 2.264 40.316 38.000 0.086 0.000 1.228 411 I HN 0.446 nan 8.210 nan 0.000 0.436 412 E N 7.386 127.676 120.200 0.152 0.000 2.046 412 E HA 0.468 4.815 4.350 -0.006 0.000 0.279 412 E C -0.723 175.968 176.600 0.152 0.000 0.989 412 E CA -0.375 56.129 56.400 0.173 0.000 0.798 412 E CB 1.624 31.402 29.700 0.129 0.000 1.086 412 E HN 0.461 nan 8.360 nan 0.000 0.399 413 I N 4.439 125.129 120.570 0.200 0.000 2.385 413 I HA 0.268 4.435 4.170 -0.006 0.000 0.294 413 I C -2.214 173.977 176.117 0.124 0.000 0.988 413 I CA -2.665 58.714 61.300 0.131 0.000 1.265 413 I CB 1.158 39.213 38.000 0.093 0.000 1.388 413 I HN 0.162 nan 8.210 nan 0.000 0.480 414 P HA 0.095 nan 4.420 nan 0.000 0.271 414 P C -0.985 176.362 177.300 0.079 0.000 1.220 414 P CA -0.097 63.048 63.100 0.076 0.000 0.768 414 P CB 0.237 31.978 31.700 0.069 0.000 0.848 415 N N 1.702 120.441 118.700 0.065 0.000 2.508 415 N HA -0.005 4.732 4.740 -0.006 0.000 0.264 415 N C 1.126 176.714 175.510 0.131 0.000 1.216 415 N CA -0.285 52.828 53.050 0.105 0.000 0.943 415 N CB 0.590 39.138 38.487 0.100 0.000 1.113 415 N HN 0.465 nan 8.380 nan 0.000 0.447 416 E N 0.539 120.842 120.200 0.173 0.000 2.085 416 E HA -0.142 4.205 4.350 -0.006 0.000 0.194 416 E C -0.468 176.187 176.600 0.092 0.000 0.994 416 E CA 0.983 57.454 56.400 0.118 0.000 0.801 416 E CB 0.124 29.890 29.700 0.111 0.000 0.743 416 E HN 0.543 nan 8.360 nan 0.000 0.453 417 D N 0.729 121.199 120.400 0.117 0.000 2.461 417 D HA 0.098 4.734 4.640 -0.006 0.000 0.240 417 D C -0.543 175.808 176.300 0.085 0.000 1.094 417 D CA -0.209 53.833 54.000 0.071 0.000 0.868 417 D CB 0.996 41.818 40.800 0.036 0.000 1.062 417 D HN -0.015 nan 8.370 nan 0.000 0.530 418 R N 2.741 123.269 120.500 0.046 0.000 2.316 418 R HA 0.061 4.397 4.340 -0.006 0.000 0.314 418 R C 0.054 176.361 176.300 0.011 0.000 1.069 418 R CA -0.307 55.807 56.100 0.024 0.000 0.959 418 R CB 0.633 30.936 30.300 0.005 0.000 0.987 418 R HN 0.424 nan 8.270 nan 0.000 0.446 419 Q N 5.087 124.901 119.800 0.024 0.000 2.256 419 Q HA 0.196 4.532 4.340 -0.006 0.000 0.254 419 Q C -0.281 175.729 176.000 0.017 0.000 0.916 419 Q CA -0.556 55.261 55.803 0.023 0.000 0.932 419 Q CB 1.636 30.404 28.738 0.051 0.000 1.207 419 Q HN 0.627 nan 8.270 nan 0.000 0.426 420 M N 2.906 122.507 119.600 0.001 0.000 2.232 420 M HA 0.223 4.699 4.480 -0.006 0.000 0.321 420 M C -1.238 175.106 176.300 0.073 0.000 1.101 420 M CA -0.292 55.012 55.300 0.008 0.000 1.181 420 M CB 0.864 33.432 32.600 -0.052 0.000 1.432 420 M HN 0.638 nan 8.290 nan 0.000 0.457 421 V N 5.289 125.263 119.914 0.101 0.000 2.350 421 V HA 0.450 4.567 4.120 -0.006 0.000 0.285 421 V C -0.303 175.868 176.094 0.129 0.000 1.014 421 V CA -0.923 61.442 62.300 0.109 0.000 0.831 421 V CB 1.202 33.063 31.823 0.064 0.000 1.000 421 V HN 0.780 nan 8.190 nan 0.000 0.433 422 R N 2.780 123.358 120.500 0.131 0.000 2.410 422 R HA 0.330 4.667 4.340 -0.006 0.000 0.288 422 R C 1.045 177.452 176.300 0.179 0.000 1.051 422 R CA -0.699 55.508 56.100 0.177 0.000 1.021 422 R CB 0.423 30.810 30.300 0.145 0.000 1.032 422 R HN 0.754 nan 8.270 nan 0.000 0.481 423 F N 1.736 121.688 119.950 0.003 0.000 2.091 423 F HA -0.351 4.172 4.527 -0.006 0.000 0.299 423 F C 2.198 177.952 175.800 -0.077 0.000 1.103 423 F CA 1.870 59.839 58.000 -0.052 0.000 1.228 423 F CB 0.199 39.179 39.000 -0.033 0.000 0.984 423 F HN 0.626 nan 8.300 nan 0.000 0.477 424 S N -0.438 115.240 115.700 -0.037 0.000 2.402 424 S HA -0.331 4.136 4.470 -0.006 0.000 0.233 424 S C 1.716 176.243 174.600 -0.122 0.000 1.030 424 S CA 1.612 59.707 58.200 -0.176 0.000 1.003 424 S CB -0.798 62.354 63.200 -0.080 0.000 0.813 424 S HN 0.667 nan 8.310 nan 0.000 0.477 425 E N 0.298 120.487 120.200 -0.019 0.000 2.338 425 E HA -0.049 4.297 4.350 -0.006 0.000 0.197 425 E C 1.392 178.026 176.600 0.057 0.000 1.007 425 E CA 0.878 57.308 56.400 0.050 0.000 0.849 425 E CB 0.046 29.819 29.700 0.121 0.000 0.774 425 E HN 0.552 nan 8.360 nan 0.000 0.506 426 V N 0.145 120.023 119.914 -0.060 0.000 2.690 426 V HA -0.070 4.047 4.120 -0.006 0.000 0.240 426 V C 2.048 178.052 176.094 -0.150 0.000 1.078 426 V CA 0.499 62.763 62.300 -0.062 0.000 1.102 426 V CB -0.094 31.684 31.823 -0.075 0.000 0.800 426 V HN 0.276 nan 8.190 nan 0.000 0.479 427 L N 1.385 122.361 121.223 -0.412 0.000 2.362 427 L HA -0.094 4.242 4.340 -0.006 0.000 0.219 427 L C 2.558 179.353 176.870 -0.125 0.000 1.134 427 L CA 1.512 56.012 54.840 -0.566 0.000 0.807 427 L CB -0.614 40.859 42.059 -0.976 0.000 0.927 427 L HN 0.550 nan 8.230 nan 0.000 0.447 428 S N -0.962 114.676 115.700 -0.104 0.000 2.481 428 S HA -0.072 4.394 4.470 -0.006 0.000 0.231 428 S C 1.239 175.864 174.600 0.041 0.000 0.996 428 S CA 0.235 58.420 58.200 -0.026 0.000 0.942 428 S CB -0.577 62.605 63.200 -0.030 0.000 0.768 428 S HN 0.491 nan 8.310 nan 0.000 0.520 429 S N 2.814 118.558 115.700 0.072 0.000 2.569 429 S HA 0.182 4.649 4.470 -0.006 0.000 0.274 429 S C -1.183 173.481 174.600 0.106 0.000 1.353 429 S CA -0.733 57.524 58.200 0.096 0.000 1.023 429 S CB 0.354 63.628 63.200 0.124 0.000 0.876 429 S HN 0.250 nan 8.310 nan 0.000 0.540 430 P HA -0.018 nan 4.420 nan 0.000 0.220 430 P C 0.814 178.156 177.300 0.070 0.000 1.152 430 P CA 0.970 64.104 63.100 0.056 0.000 0.812 430 P CB 0.009 31.730 31.700 0.035 0.000 0.792 431 E N -0.451 119.810 120.200 0.101 0.000 2.085 431 E HA -0.210 4.136 4.350 -0.006 0.000 0.194 431 E C 2.128 178.846 176.600 0.197 0.000 0.994 431 E CA 1.258 57.734 56.400 0.128 0.000 0.801 431 E CB -1.249 28.540 29.700 0.147 0.000 0.743 431 E HN 0.323 nan 8.360 nan 0.000 0.453 432 Y N 1.498 121.853 120.300 0.091 0.000 2.220 432 Y HA -0.147 4.399 4.550 -0.006 0.000 0.291 432 Y C 1.964 177.912 175.900 0.081 0.000 1.129 432 Y CA 1.642 59.793 58.100 0.085 0.000 1.161 432 Y CB -0.103 38.364 38.460 0.012 0.000 0.997 432 Y HN 0.048 nan 8.280 nan 0.000 0.522 433 D N 0.350 120.734 120.400 -0.027 0.000 2.097 433 D HA -0.213 4.424 4.640 -0.006 0.000 0.195 433 D C 1.052 177.281 176.300 -0.117 0.000 0.989 433 D CA 1.805 55.741 54.000 -0.107 0.000 0.827 433 D CB -0.033 40.767 40.800 0.001 0.000 0.966 433 D HN 0.649 nan 8.370 nan 0.000 0.456 434 E N -0.529 119.640 120.200 -0.052 0.000 2.489 434 E HA -0.033 4.314 4.350 -0.006 0.000 0.193 434 E C 0.573 177.136 176.600 -0.061 0.000 1.057 434 E CA -0.255 56.115 56.400 -0.051 0.000 0.866 434 E CB 0.089 29.767 29.700 -0.036 0.000 0.916 434 E HN 0.330 nan 8.360 nan 0.000 0.500 435 H N 1.862 120.853 119.070 -0.133 0.000 3.004 435 H HA 0.021 4.574 4.556 -0.006 0.000 0.316 435 H C 0.849 176.119 175.328 -0.097 0.000 1.014 435 H CA 0.908 56.893 56.048 -0.106 0.000 1.454 435 H CB 0.921 30.607 29.762 -0.126 0.000 1.472 435 H HN -0.005 nan 8.280 nan 0.000 0.571 436 K N 2.871 123.230 120.400 -0.069 0.000 2.400 436 K HA -0.013 4.304 4.320 -0.006 0.000 0.194 436 K C 0.660 177.320 176.600 0.100 0.000 1.033 436 K CA -0.037 56.253 56.287 0.005 0.000 1.021 436 K CB 0.315 32.781 32.500 -0.056 0.000 0.808 436 K HN 0.336 nan 8.250 nan 0.000 0.505 437 S N -0.074 115.800 115.700 0.289 0.000 2.592 437 S HA 0.006 4.473 4.470 -0.006 0.000 0.271 437 S C 1.204 175.855 174.600 0.084 0.000 1.326 437 S CA -0.091 58.217 58.200 0.181 0.000 1.024 437 S CB 1.297 64.625 63.200 0.214 0.000 0.921 437 S HN 0.402 nan 8.310 nan 0.000 0.527 438 T N 0.233 114.811 114.554 0.041 0.000 3.067 438 T HA 0.060 4.407 4.350 -0.006 0.000 0.261 438 T C 0.696 175.404 174.700 0.013 0.000 1.110 438 T CA 0.733 62.854 62.100 0.036 0.000 1.113 438 T CB -0.485 68.406 68.868 0.039 0.000 0.917 438 T HN 0.901 nan 8.240 nan 0.000 0.499 439 V N -0.553 119.342 119.914 -0.032 0.000 2.468 439 V HA 0.515 4.632 4.120 -0.006 0.000 0.256 439 V C -3.112 172.925 176.094 -0.095 0.000 0.998 439 V CA -2.653 59.611 62.300 -0.061 0.000 1.114 439 V CB 0.581 32.332 31.823 -0.120 0.000 1.378 439 V HN 0.102 nan 8.190 nan 0.000 0.573 440 P HA 0.507 nan 4.420 nan 0.000 0.281 440 P C -0.806 176.469 177.300 -0.041 0.000 1.249 440 P CA -0.342 62.616 63.100 -0.236 0.000 0.810 440 P CB 2.335 33.783 31.700 -0.420 0.000 1.008 441 L N 1.678 122.861 121.223 -0.067 0.000 2.377 441 L HA 0.499 4.836 4.340 -0.006 0.000 0.270 441 L C 0.279 177.141 176.870 -0.013 0.000 0.991 441 L CA -0.949 53.882 54.840 -0.016 0.000 0.851 441 L CB 1.762 43.786 42.059 -0.057 0.000 1.218 441 L HN 0.354 nan 8.230 nan 0.000 0.420 442 A N 4.257 127.106 122.820 0.048 0.000 2.343 442 A HA 0.469 4.785 4.320 -0.006 0.000 0.305 442 A C 0.957 178.567 177.584 0.043 0.000 1.308 442 A CA -0.371 51.692 52.037 0.044 0.000 0.949 442 A CB 0.305 19.304 19.000 -0.002 0.000 1.148 442 A HN 0.866 nan 8.150 nan 0.000 0.545 443 L N 2.493 123.694 121.223 -0.035 0.000 2.068 443 L HA 0.246 4.583 4.340 -0.006 0.000 0.204 443 L C 1.595 178.462 176.870 -0.004 0.000 1.076 443 L CA 1.248 56.054 54.840 -0.056 0.000 0.753 443 L CB -0.501 41.454 42.059 -0.173 0.000 0.910 443 L HN 0.858 nan 8.230 nan 0.000 0.439 444 G N -2.398 106.401 108.800 -0.003 0.000 2.491 444 G HA2 0.096 4.053 3.960 -0.006 0.000 0.183 444 G HA3 0.096 4.053 3.960 -0.006 0.000 0.183 444 G C -1.528 173.378 174.900 0.011 0.000 1.221 444 G CA -0.729 44.351 45.100 -0.034 0.000 0.996 444 G HN -0.000 nan 8.290 nan 0.000 0.474 445 H N 1.396 120.538 119.070 0.120 0.000 2.524 445 H HA 0.567 5.119 4.556 -0.006 0.000 0.353 445 H C -0.317 175.066 175.328 0.092 0.000 1.136 445 H CA -0.205 55.913 56.048 0.117 0.000 1.193 445 H CB 1.601 31.456 29.762 0.156 0.000 1.558 445 H HN 0.777 nan 8.280 nan 0.000 0.515 446 D N 0.597 121.108 120.400 0.186 0.000 2.393 446 D HA -0.030 4.606 4.640 -0.006 0.000 0.246 446 D C 1.546 177.921 176.300 0.124 0.000 1.275 446 D CA -0.550 53.490 54.000 0.066 0.000 0.979 446 D CB 0.675 41.502 40.800 0.046 0.000 1.101 446 D HN 0.469 nan 8.370 nan 0.000 0.505 447 I N -3.708 116.899 120.570 0.061 0.000 2.657 447 I HA 0.109 4.276 4.170 -0.006 0.000 0.261 447 I C 1.666 177.879 176.117 0.161 0.000 1.212 447 I CA 1.443 62.871 61.300 0.214 0.000 1.453 447 I CB -0.857 37.224 38.000 0.134 0.000 1.092 447 I HN 0.419 nan 8.210 nan 0.000 0.452 448 G N -0.399 108.454 108.800 0.088 0.000 3.233 448 G HA2 0.419 4.376 3.960 -0.006 0.000 0.234 448 G HA3 0.419 4.376 3.960 -0.006 0.000 0.234 448 G C 1.280 176.188 174.900 0.014 0.000 1.137 448 G CA 0.176 45.302 45.100 0.043 0.000 0.763 448 G HN 0.873 nan 8.290 nan 0.000 0.549 449 G N 0.093 108.911 108.800 0.030 0.000 2.195 449 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.246 449 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.246 449 G C 0.571 175.246 174.900 -0.373 0.000 0.984 449 G CA -0.023 44.996 45.100 -0.134 0.000 0.633 449 G HN 0.653 nan 8.290 nan 0.000 0.525 450 R N 1.837 122.261 120.500 -0.127 0.000 2.490 450 R HA 0.455 4.791 4.340 -0.006 0.000 0.280 450 R C -2.204 174.154 176.300 0.097 0.000 1.077 450 R CA -1.232 54.826 56.100 -0.070 0.000 1.065 450 R CB 0.656 30.955 30.300 -0.002 0.000 1.003 450 R HN 0.210 nan 8.270 nan 0.000 0.470 451 P HA 0.052 nan 4.420 nan 0.000 0.276 451 P C -0.569 176.832 177.300 0.168 0.000 1.235 451 P CA 0.123 63.415 63.100 0.319 0.000 0.772 451 P CB 0.829 32.686 31.700 0.261 0.000 0.871 452 I N 5.376 126.024 120.570 0.130 0.000 2.330 452 I HA 0.279 4.446 4.170 -0.006 0.000 0.286 452 I C 0.341 176.470 176.117 0.019 0.000 1.025 452 I CA -0.738 60.594 61.300 0.054 0.000 1.197 452 I CB 0.573 38.572 38.000 -0.001 0.000 1.358 452 I HN 0.230 nan 8.210 nan 0.000 0.467 453 I N 6.320 126.925 120.570 0.059 0.000 2.404 453 I HA 0.422 4.589 4.170 -0.006 0.000 0.293 453 I C 0.696 176.843 176.117 0.049 0.000 0.992 453 I CA -0.039 61.303 61.300 0.071 0.000 1.149 453 I CB 2.010 40.122 38.000 0.187 0.000 1.315 453 I HN 0.583 nan 8.210 nan 0.000 0.446 454 T N 0.322 114.855 114.554 -0.034 0.000 2.888 454 T HA 0.607 4.953 4.350 -0.006 0.000 0.288 454 T C -1.058 173.612 174.700 -0.050 0.000 1.063 454 T CA -0.808 61.284 62.100 -0.013 0.000 1.010 454 T CB 1.928 70.723 68.868 -0.122 0.000 1.214 454 T HN 0.358 nan 8.240 nan 0.000 0.533 455 D N 0.698 121.116 120.400 0.031 0.000 2.454 455 D HA 0.268 4.905 4.640 -0.006 0.000 0.247 455 D C 1.043 177.323 176.300 -0.033 0.000 1.129 455 D CA -0.761 53.240 54.000 0.002 0.000 0.877 455 D CB 0.989 41.879 40.800 0.149 0.000 1.082 455 D HN 0.562 nan 8.370 nan 0.000 0.537 456 L N 3.202 124.367 121.223 -0.097 0.000 2.043 456 L HA -0.230 4.106 4.340 -0.006 0.000 0.212 456 L C 1.844 178.573 176.870 -0.235 0.000 1.075 456 L CA 1.847 56.609 54.840 -0.129 0.000 0.752 456 L CB -0.138 41.825 42.059 -0.159 0.000 0.891 456 L HN 0.501 nan 8.230 nan 0.000 0.432 457 A N -0.915 121.685 122.820 -0.366 0.000 2.131 457 A HA -0.178 4.139 4.320 -0.006 0.000 0.220 457 A C 2.005 179.556 177.584 -0.055 0.000 1.158 457 A CA 1.303 53.078 52.037 -0.436 0.000 0.665 457 A CB -0.221 18.607 19.000 -0.287 0.000 0.795 457 A HN 0.340 nan 8.150 nan 0.000 0.460 458 K N -1.093 119.294 120.400 -0.023 0.000 2.353 458 K HA 0.274 4.591 4.320 -0.006 0.000 0.195 458 K C 1.599 178.219 176.600 0.034 0.000 1.031 458 K CA 0.237 56.542 56.287 0.030 0.000 1.079 458 K CB -0.132 32.398 32.500 0.051 0.000 0.857 458 K HN 0.571 nan 8.250 nan 0.000 0.535 459 M N 1.248 120.863 119.600 0.024 0.000 2.086 459 M HA -0.107 4.369 4.480 -0.006 0.000 0.261 459 M C -0.792 175.524 176.300 0.026 0.000 1.067 459 M CA 1.955 57.279 55.300 0.040 0.000 1.116 459 M CB -0.909 31.723 32.600 0.054 0.000 1.348 459 M HN -0.137 nan 8.290 nan 0.000 0.407 460 P HA 0.162 nan 4.420 nan 0.000 0.280 460 P C -0.715 176.358 177.300 -0.378 0.000 1.431 460 P CA 0.575 63.604 63.100 -0.118 0.000 1.058 460 P CB 0.390 32.001 31.700 -0.148 0.000 1.521 461 H N -0.321 118.816 119.070 0.111 0.000 2.961 461 H HA 0.486 5.039 4.556 -0.006 0.000 0.371 461 H C -1.031 174.321 175.328 0.040 0.000 1.190 461 H CA -0.778 55.311 56.048 0.068 0.000 1.138 461 H CB 2.387 32.160 29.762 0.018 0.000 1.816 461 H HN -0.073 nan 8.280 nan 0.000 0.551 462 L N 2.011 123.322 121.223 0.147 0.000 2.408 462 L HA 0.446 4.783 4.340 -0.006 0.000 0.268 462 L C -1.495 175.395 176.870 0.034 0.000 0.986 462 L CA -0.431 54.459 54.840 0.083 0.000 0.820 462 L CB 1.667 43.771 42.059 0.075 0.000 1.303 462 L HN 0.476 nan 8.230 nan 0.000 0.411 463 L N 5.343 126.584 121.223 0.030 0.000 2.296 463 L HA 0.717 5.053 4.340 -0.006 0.000 0.286 463 L C -1.079 175.832 176.870 0.069 0.000 1.023 463 L CA -0.733 54.119 54.840 0.021 0.000 0.812 463 L CB 1.906 43.976 42.059 0.018 0.000 1.223 463 L HN 0.374 nan 8.230 nan 0.000 0.421 464 V N 2.929 122.914 119.914 0.117 0.000 2.531 464 V HA 0.812 4.929 4.120 -0.006 0.000 0.301 464 V C -0.251 175.961 176.094 0.198 0.000 1.034 464 V CA -0.528 61.856 62.300 0.139 0.000 0.865 464 V CB 1.624 33.545 31.823 0.163 0.000 0.995 464 V HN 0.819 nan 8.190 nan 0.000 0.424 465 A N 3.048 125.972 122.820 0.173 0.000 2.435 465 A HA 1.046 5.363 4.320 -0.006 0.000 0.304 465 A C -0.146 177.572 177.584 0.223 0.000 1.064 465 A CA -0.208 51.934 52.037 0.174 0.000 0.727 465 A CB 2.212 21.285 19.000 0.123 0.000 1.284 465 A HN 1.613 nan 8.150 nan 0.000 0.415 466 G N 0.668 109.581 108.800 0.189 0.000 2.476 466 G HA2 0.578 4.534 3.960 -0.006 0.000 0.309 466 G HA3 0.578 4.534 3.960 -0.006 0.000 0.309 466 G C -0.488 174.465 174.900 0.088 0.000 1.575 466 G CA 0.165 45.382 45.100 0.195 0.000 0.913 466 G HN 1.270 nan 8.290 nan 0.000 0.623 467 T N -0.652 113.936 114.554 0.057 0.000 2.813 467 T HA 0.525 4.872 4.350 -0.006 0.000 0.297 467 T C 1.264 175.962 174.700 -0.003 0.000 1.036 467 T CA 0.269 62.380 62.100 0.019 0.000 1.044 467 T CB 1.073 69.947 68.868 0.010 0.000 0.993 467 T HN 1.589 nan 8.240 nan 0.000 0.535 468 T N -1.303 113.243 114.554 -0.013 0.000 2.905 468 T HA 0.385 4.732 4.350 -0.006 0.000 0.299 468 T C 1.522 176.199 174.700 -0.038 0.000 1.024 468 T CA 0.136 62.221 62.100 -0.025 0.000 1.151 468 T CB -0.319 68.538 68.868 -0.019 0.000 0.987 468 T HN 1.951 nan 8.240 nan 0.000 0.535 469 G N 2.518 111.285 108.800 -0.055 0.000 2.194 469 G HA2 -0.335 3.621 3.960 -0.006 0.000 0.236 469 G HA3 -0.335 3.621 3.960 -0.006 0.000 0.236 469 G C 1.085 175.905 174.900 -0.133 0.000 0.987 469 G CA 0.707 45.756 45.100 -0.085 0.000 0.635 469 G HN 1.675 nan 8.290 nan 0.000 0.520 470 S N -0.198 115.440 115.700 -0.103 0.000 2.461 470 S HA 0.403 4.870 4.470 -0.006 0.000 0.228 470 S C 2.134 176.601 174.600 -0.222 0.000 1.005 470 S CA 1.462 59.606 58.200 -0.092 0.000 0.942 470 S CB 0.201 63.417 63.200 0.027 0.000 0.776 470 S HN 2.385 nan 8.310 nan 0.000 0.514 471 G N 1.601 110.221 108.800 -0.300 0.000 2.141 471 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.195 471 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.195 471 G C 0.524 174.901 174.900 -0.871 0.000 1.012 471 G CA 0.336 45.192 45.100 -0.407 0.000 0.696 471 G HN 0.493 nan 8.290 nan 0.000 0.508 472 K N 0.435 120.376 120.400 -0.766 0.000 2.025 472 K HA -0.020 4.296 4.320 -0.006 0.000 0.207 472 K C 2.555 178.993 176.600 -0.269 0.000 1.049 472 K CA 1.762 57.671 56.287 -0.629 0.000 0.933 472 K CB -0.301 32.127 32.500 -0.119 0.000 0.714 472 K HN 0.338 nan 8.250 nan 0.000 0.438 473 S N 0.730 116.324 115.700 -0.177 0.000 2.359 473 S HA -0.130 4.337 4.470 -0.006 0.000 0.224 473 S C 2.016 176.550 174.600 -0.110 0.000 1.035 473 S CA 1.425 59.570 58.200 -0.092 0.000 1.018 473 S CB -0.271 62.895 63.200 -0.058 0.000 0.876 473 S HN 0.127 nan 8.310 nan 0.000 0.448 474 V N 1.725 121.543 119.914 -0.160 0.000 2.295 474 V HA -0.157 3.960 4.120 -0.006 0.000 0.246 474 V C 2.643 178.626 176.094 -0.186 0.000 1.049 474 V CA 1.971 64.161 62.300 -0.184 0.000 1.024 474 V CB -1.501 30.218 31.823 -0.173 0.000 0.648 474 V HN 0.604 nan 8.190 nan 0.000 0.447 475 G N -0.591 108.105 108.800 -0.173 0.000 2.448 475 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.219 475 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.219 475 G C 1.612 176.519 174.900 0.011 0.000 1.127 475 G CA 1.189 46.288 45.100 -0.003 0.000 0.766 475 G HN 0.406 nan 8.290 nan 0.000 0.552 476 V N 1.145 121.054 119.914 -0.008 0.000 2.379 476 V HA -0.132 3.984 4.120 -0.006 0.000 0.245 476 V C 2.611 178.667 176.094 -0.063 0.000 1.044 476 V CA 1.556 63.850 62.300 -0.009 0.000 1.036 476 V CB -0.374 31.449 31.823 -0.001 0.000 0.664 476 V HN 0.295 nan 8.190 nan 0.000 0.453 477 N N 0.796 119.454 118.700 -0.070 0.000 2.104 477 N HA -0.147 4.590 4.740 -0.006 0.000 0.190 477 N C 1.916 177.329 175.510 -0.161 0.000 1.024 477 N CA 1.711 54.736 53.050 -0.041 0.000 0.853 477 N CB -0.434 38.023 38.487 -0.050 0.000 1.008 477 N HN 0.484 nan 8.380 nan 0.000 0.424 478 A N 1.080 123.707 122.820 -0.321 0.000 1.940 478 A HA -0.115 4.202 4.320 -0.006 0.000 0.219 478 A C 2.352 179.780 177.584 -0.259 0.000 1.176 478 A CA 1.275 52.935 52.037 -0.628 0.000 0.631 478 A CB -0.464 18.163 19.000 -0.622 0.000 0.814 478 A HN 0.210 nan 8.150 nan 0.000 0.446 479 M N -0.792 118.738 119.600 -0.117 0.000 2.067 479 M HA -0.108 4.368 4.480 -0.006 0.000 0.260 479 M C 2.174 178.463 176.300 -0.017 0.000 1.069 479 M CA 1.501 56.779 55.300 -0.036 0.000 1.117 479 M CB -0.459 32.123 32.600 -0.030 0.000 1.334 479 M HN 0.394 nan 8.290 nan 0.000 0.407 480 L N -0.363 120.823 121.223 -0.061 0.000 2.017 480 L HA -0.242 4.095 4.340 -0.006 0.000 0.208 480 L C 2.350 179.223 176.870 0.005 0.000 1.073 480 L CA 0.900 55.685 54.840 -0.092 0.000 0.745 480 L CB -0.610 41.300 42.059 -0.248 0.000 0.894 480 L HN 0.272 nan 8.230 nan 0.000 0.432 481 L N -0.689 120.586 121.223 0.086 0.000 2.131 481 L HA -0.176 4.160 4.340 -0.006 0.000 0.210 481 L C 2.668 179.727 176.870 0.315 0.000 1.092 481 L CA 1.404 56.346 54.840 0.170 0.000 0.759 481 L CB -0.719 41.558 42.059 0.362 0.000 0.903 481 L HN 0.106 nan 8.230 nan 0.000 0.435 482 S N -0.704 115.208 115.700 0.353 0.000 2.382 482 S HA -0.125 4.342 4.470 -0.006 0.000 0.228 482 S C 1.892 176.682 174.600 0.317 0.000 1.027 482 S CA 1.038 59.450 58.200 0.352 0.000 0.991 482 S CB -0.128 63.219 63.200 0.245 0.000 0.823 482 S HN 0.260 nan 8.310 nan 0.000 0.469 483 I N 1.497 122.161 120.570 0.156 0.000 2.162 483 I HA -0.068 4.099 4.170 -0.006 0.000 0.238 483 I C 2.156 178.326 176.117 0.087 0.000 1.076 483 I CA 1.166 62.517 61.300 0.085 0.000 1.353 483 I CB -1.567 36.416 38.000 -0.029 0.000 1.063 483 I HN 0.268 nan 8.210 nan 0.000 0.408 484 L N -0.364 120.845 121.223 -0.024 0.000 2.263 484 L HA -0.213 4.124 4.340 -0.006 0.000 0.216 484 L C 2.313 179.371 176.870 0.313 0.000 1.111 484 L CA 1.470 56.285 54.840 -0.041 0.000 0.773 484 L CB -0.576 41.389 42.059 -0.156 0.000 0.906 484 L HN 0.141 nan 8.230 nan 0.000 0.439 485 F N -0.737 119.410 119.950 0.328 0.000 2.797 485 F HA -0.031 4.493 4.527 -0.006 0.000 0.302 485 F C 2.283 178.258 175.800 0.292 0.000 1.130 485 F CA 0.239 58.423 58.000 0.307 0.000 1.387 485 F CB 0.322 39.463 39.000 0.236 0.000 1.107 485 F HN -0.024 nan 8.300 nan 0.000 0.577 486 K N -1.186 119.473 120.400 0.433 0.000 2.511 486 K HA 0.203 4.520 4.320 -0.006 0.000 0.209 486 K C 0.017 176.755 176.600 0.230 0.000 1.301 486 K CA 0.225 56.664 56.287 0.253 0.000 0.967 486 K CB 0.677 33.243 32.500 0.111 0.000 1.109 486 K HN -0.085 nan 8.250 nan 0.000 0.561 487 S N 0.426 116.289 115.700 0.271 0.000 2.568 487 S HA 0.312 4.778 4.470 -0.006 0.000 0.293 487 S C -0.660 174.152 174.600 0.353 0.000 1.089 487 S CA -0.794 57.551 58.200 0.242 0.000 0.945 487 S CB 1.892 65.180 63.200 0.146 0.000 1.077 487 S HN 0.338 nan 8.310 nan 0.000 0.485 488 T N -0.665 114.042 114.554 0.255 0.000 2.934 488 T HA 0.455 4.801 4.350 -0.006 0.000 0.283 488 T C -2.309 172.289 174.700 -0.170 0.000 1.005 488 T CA -2.153 60.036 62.100 0.149 0.000 1.041 488 T CB 0.943 69.931 68.868 0.201 0.000 1.042 488 T HN 0.141 nan 8.240 nan 0.000 0.505 489 P HA -0.135 nan 4.420 nan 0.000 0.219 489 P C 1.420 178.606 177.300 -0.191 0.000 1.144 489 P CA 1.335 64.078 63.100 -0.596 0.000 0.806 489 P CB -0.064 31.264 31.700 -0.620 0.000 0.771 490 S N -2.246 113.397 115.700 -0.095 0.000 2.558 490 S HA 0.072 4.538 4.470 -0.006 0.000 0.217 490 S C 1.481 176.094 174.600 0.021 0.000 0.975 490 S CA 0.314 58.504 58.200 -0.017 0.000 0.912 490 S CB -0.500 62.703 63.200 0.005 0.000 0.776 490 S HN 0.233 nan 8.310 nan 0.000 0.526 491 E N 0.823 121.039 120.200 0.026 0.000 2.372 491 E HA 0.481 4.828 4.350 -0.006 0.000 0.201 491 E C 0.256 176.893 176.600 0.061 0.000 0.938 491 E CA 0.361 56.794 56.400 0.056 0.000 0.944 491 E CB 0.910 30.654 29.700 0.073 0.000 0.937 491 E HN 0.534 nan 8.360 nan 0.000 0.495 492 A N 1.220 124.077 122.820 0.062 0.000 2.437 492 A HA 0.605 4.922 4.320 -0.006 0.000 0.293 492 A C -1.044 176.588 177.584 0.081 0.000 1.038 492 A CA -0.830 51.252 52.037 0.075 0.000 0.708 492 A CB 1.371 20.418 19.000 0.077 0.000 1.251 492 A HN -0.105 nan 8.150 nan 0.000 0.409 493 R N 0.961 121.501 120.500 0.067 0.000 2.778 493 R HA 0.793 5.130 4.340 -0.006 0.000 0.277 493 R C -1.229 175.099 176.300 0.047 0.000 0.977 493 R CA -0.705 55.429 56.100 0.057 0.000 0.950 493 R CB 1.537 31.870 30.300 0.054 0.000 1.165 493 R HN 0.703 nan 8.270 nan 0.000 0.474 494 L N 2.438 123.676 121.223 0.024 0.000 2.381 494 L HA 0.621 4.958 4.340 -0.006 0.000 0.268 494 L C -0.277 176.571 176.870 -0.037 0.000 0.997 494 L CA -0.732 54.100 54.840 -0.013 0.000 0.818 494 L CB 2.158 44.182 42.059 -0.059 0.000 1.310 494 L HN 0.383 nan 8.230 nan 0.000 0.416 495 I N 3.054 123.601 120.570 -0.038 0.000 2.410 495 I HA 0.400 4.566 4.170 -0.006 0.000 0.286 495 I C -0.652 175.427 176.117 -0.062 0.000 1.009 495 I CA -0.229 61.033 61.300 -0.064 0.000 1.111 495 I CB 1.801 39.781 38.000 -0.032 0.000 1.262 495 I HN 0.505 nan 8.210 nan 0.000 0.443 496 M N 7.437 126.987 119.600 -0.083 0.000 2.114 496 M HA 0.510 4.986 4.480 -0.006 0.000 0.332 496 M C -0.811 175.455 176.300 -0.057 0.000 1.014 496 M CA -0.446 54.806 55.300 -0.079 0.000 0.956 496 M CB 1.803 34.342 32.600 -0.102 0.000 1.551 496 M HN 0.387 nan 8.290 nan 0.000 0.427 497 I N 2.739 123.288 120.570 -0.034 0.000 2.312 497 I HA 0.215 4.381 4.170 -0.006 0.000 0.290 497 I C -0.295 175.820 176.117 -0.002 0.000 1.008 497 I CA -0.210 61.081 61.300 -0.016 0.000 1.226 497 I CB 1.067 39.069 38.000 0.004 0.000 1.371 497 I HN 0.519 nan 8.210 nan 0.000 0.468 498 D N 9.006 129.404 120.400 -0.003 0.000 2.434 498 D HA 0.255 4.892 4.640 -0.006 0.000 0.275 498 D C -1.507 174.798 176.300 0.008 0.000 1.172 498 D CA -2.149 51.856 54.000 0.007 0.000 0.916 498 D CB 1.300 42.106 40.800 0.010 0.000 1.041 498 D HN 0.198 nan 8.370 nan 0.000 0.501 499 P HA -0.164 nan 4.420 nan 0.000 0.222 499 P C -0.365 176.938 177.300 0.004 0.000 1.142 499 P CA 0.792 63.897 63.100 0.009 0.000 0.788 499 P CB 0.270 31.977 31.700 0.012 0.000 0.767 500 K N -0.015 120.389 120.400 0.006 0.000 2.425 500 K HA 0.344 4.661 4.320 -0.006 0.000 0.259 500 K C 0.336 176.942 176.600 0.009 0.000 0.978 500 K CA -0.804 55.487 56.287 0.005 0.000 0.883 500 K CB 0.854 33.357 32.500 0.004 0.000 1.110 500 K HN -0.215 nan 8.250 nan 0.000 0.436 501 M N 3.332 122.937 119.600 0.008 0.000 2.896 501 M HA -0.088 4.388 4.480 -0.006 0.000 0.198 501 M C 0.823 177.134 176.300 0.018 0.000 0.986 501 M CA 0.754 56.061 55.300 0.012 0.000 1.125 501 M CB -0.740 31.865 32.600 0.009 0.000 1.672 501 M HN 0.615 nan 8.290 nan 0.000 0.505 502 L N -0.784 120.450 121.223 0.019 0.000 2.575 502 L HA 0.085 4.421 4.340 -0.006 0.000 0.188 502 L C 1.954 178.846 176.870 0.036 0.000 1.290 502 L CA 0.359 55.212 54.840 0.022 0.000 2.165 502 L CB -0.176 41.892 42.059 0.015 0.000 1.984 502 L HN 0.084 nan 8.230 nan 0.000 1.006 503 E N 0.691 120.913 120.200 0.036 0.000 2.095 503 E HA -0.288 4.059 4.350 -0.006 0.000 0.212 503 E C 1.998 178.664 176.600 0.110 0.000 1.044 503 E CA 1.978 58.411 56.400 0.056 0.000 0.857 503 E CB -0.666 29.058 29.700 0.039 0.000 0.764 503 E HN 0.522 nan 8.360 nan 0.000 0.462 504 L N 0.684 121.965 121.223 0.097 0.000 2.492 504 L HA 0.024 4.360 4.340 -0.006 0.000 0.223 504 L C 2.072 179.066 176.870 0.206 0.000 1.132 504 L CA 0.166 55.099 54.840 0.154 0.000 0.850 504 L CB -0.062 42.009 42.059 0.020 0.000 0.966 504 L HN -0.053 nan 8.230 nan 0.000 0.454 505 S N 0.340 116.112 115.700 0.121 0.000 2.537 505 S HA -0.080 4.387 4.470 -0.006 0.000 0.240 505 S C 1.846 176.506 174.600 0.099 0.000 0.981 505 S CA 0.588 58.844 58.200 0.095 0.000 0.948 505 S CB -0.124 63.109 63.200 0.055 0.000 0.759 505 S HN 0.323 nan 8.310 nan 0.000 0.531 506 I N 0.430 121.063 120.570 0.106 0.000 2.928 506 I HA -0.029 4.138 4.170 -0.006 0.000 0.266 506 I C 0.516 176.574 176.117 -0.099 0.000 1.234 506 I CA 1.112 62.409 61.300 -0.006 0.000 1.483 506 I CB -0.415 37.537 38.000 -0.080 0.000 1.097 506 I HN 0.280 nan 8.210 nan 0.000 0.455 507 Y N 0.933 121.238 120.300 0.008 0.000 2.466 507 Y HA 0.152 4.699 4.550 -0.005 0.000 0.272 507 Y C 0.875 176.786 175.900 0.018 0.000 1.169 507 Y CA -0.484 57.614 58.100 -0.002 0.000 1.285 507 Y CB -0.344 38.101 38.460 -0.026 0.000 1.078 507 Y HN 0.072 nan 8.280 nan 0.000 0.523 508 E N 0.494 120.784 120.200 0.150 0.000 2.502 508 E HA 0.204 4.550 4.350 -0.006 0.000 0.261 508 E C 1.383 178.059 176.600 0.127 0.000 0.974 508 E CA 1.265 57.743 56.400 0.131 0.000 0.936 508 E CB 0.114 29.873 29.700 0.099 0.000 0.926 508 E HN 0.522 nan 8.360 nan 0.000 0.459 509 G N 3.578 112.483 108.800 0.175 0.000 2.241 509 G HA2 -0.314 3.643 3.960 -0.006 0.000 0.244 509 G HA3 -0.314 3.643 3.960 -0.006 0.000 0.244 509 G C 0.620 175.578 174.900 0.095 0.000 0.998 509 G CA 0.116 45.288 45.100 0.121 0.000 0.621 509 G HN 0.881 nan 8.290 nan 0.000 0.519 510 I N -0.280 120.365 120.570 0.126 0.000 2.815 510 I HA 0.312 4.478 4.170 -0.006 0.000 0.291 510 I C -0.065 176.111 176.117 0.098 0.000 1.209 510 I CA -0.954 60.425 61.300 0.131 0.000 1.431 510 I CB 0.702 38.776 38.000 0.123 0.000 1.351 510 I HN 0.006 nan 8.210 nan 0.000 0.585 511 P HA -0.184 nan 4.420 nan 0.000 0.221 511 P C 0.916 178.118 177.300 -0.163 0.000 1.145 511 P CA 1.744 64.792 63.100 -0.087 0.000 0.795 511 P CB -0.166 31.457 31.700 -0.127 0.000 0.775 512 H N -0.469 118.474 119.070 -0.211 0.000 2.495 512 H HA 0.111 4.663 4.556 -0.006 0.000 0.287 512 H C 1.086 176.367 175.328 -0.079 0.000 1.033 512 H CA 0.072 56.006 56.048 -0.191 0.000 1.307 512 H CB -0.991 28.598 29.762 -0.288 0.000 1.401 512 H HN 0.120 nan 8.280 nan 0.000 0.555 513 L N 1.506 122.794 121.223 0.108 0.000 2.513 513 L HA -0.047 4.289 4.340 -0.006 0.000 0.272 513 L C 0.969 177.909 176.870 0.117 0.000 1.187 513 L CA 0.038 54.940 54.840 0.103 0.000 0.895 513 L CB 0.714 42.883 42.059 0.184 0.000 1.147 513 L HN 0.306 nan 8.230 nan 0.000 0.483 514 L N 3.648 124.861 121.223 -0.018 0.000 2.395 514 L HA -0.010 4.327 4.340 -0.006 0.000 0.218 514 L C 0.669 177.442 176.870 -0.162 0.000 1.130 514 L CA 0.265 55.050 54.840 -0.090 0.000 0.826 514 L CB -0.108 41.802 42.059 -0.248 0.000 0.941 514 L HN 0.829 nan 8.230 nan 0.000 0.451 515 C N -5.923 113.184 119.300 -0.322 0.000 3.295 515 C HA 0.559 5.016 4.460 -0.006 0.000 0.341 515 C C -2.792 171.642 174.990 -0.927 0.000 1.418 515 C CA -1.995 56.585 59.018 -0.730 0.000 1.240 515 C CB 1.008 28.459 27.740 -0.483 0.000 1.562 515 C HN -0.221 nan 8.230 nan 0.000 0.457 516 P HA 0.237 nan 4.420 nan 0.000 0.271 516 P C -0.452 176.684 177.300 -0.274 0.000 1.233 516 P CA -0.144 62.611 63.100 -0.575 0.000 0.789 516 P CB 0.315 31.786 31.700 -0.382 0.000 0.951 517 V N 2.221 122.060 119.914 -0.125 0.000 2.458 517 V HA -0.051 4.066 4.120 -0.006 0.000 0.287 517 V C 0.413 176.459 176.094 -0.080 0.000 1.009 517 V CA 0.182 62.438 62.300 -0.073 0.000 1.091 517 V CB -0.133 31.686 31.823 -0.007 0.000 0.960 517 V HN 0.206 nan 8.190 nan 0.000 0.476 518 V N 5.338 125.201 119.914 -0.084 0.000 2.446 518 V HA 0.064 4.180 4.120 -0.006 0.000 0.276 518 V C 1.144 177.215 176.094 -0.038 0.000 1.030 518 V CA 0.479 62.737 62.300 -0.070 0.000 1.033 518 V CB 0.499 32.282 31.823 -0.067 0.000 0.993 518 V HN 1.045 nan 8.190 nan 0.000 0.477 519 T N 1.639 116.172 114.554 -0.034 0.000 3.038 519 T HA 0.022 4.369 4.350 -0.006 0.000 0.244 519 T C 0.756 175.448 174.700 -0.014 0.000 1.016 519 T CA 0.155 62.245 62.100 -0.018 0.000 1.098 519 T CB 0.076 68.935 68.868 -0.014 0.000 0.954 519 T HN 0.826 nan 8.240 nan 0.000 0.469 520 D N 1.669 122.058 120.400 -0.019 0.000 2.317 520 D HA 0.039 4.676 4.640 -0.006 0.000 0.252 520 D C 1.037 177.331 176.300 -0.011 0.000 1.174 520 D CA -0.230 53.761 54.000 -0.014 0.000 0.866 520 D CB 1.049 41.839 40.800 -0.017 0.000 1.127 520 D HN -0.040 nan 8.370 nan 0.000 0.467 521 M N 3.772 123.370 119.600 -0.004 0.000 2.213 521 M HA -0.119 4.358 4.480 -0.006 0.000 0.263 521 M C 1.784 178.086 176.300 0.003 0.000 1.062 521 M CA 1.065 56.366 55.300 0.002 0.000 1.105 521 M CB -0.800 31.804 32.600 0.007 0.000 1.385 521 M HN 0.377 nan 8.290 nan 0.000 0.417 522 K N 0.521 120.922 120.400 0.001 0.000 2.057 522 K HA -0.125 4.192 4.320 -0.006 0.000 0.207 522 K C 1.945 178.546 176.600 0.001 0.000 1.049 522 K CA 1.206 57.495 56.287 0.003 0.000 0.931 522 K CB -0.426 32.075 32.500 0.001 0.000 0.714 522 K HN 0.526 nan 8.250 nan 0.000 0.440 523 E N 0.467 120.662 120.200 -0.008 0.000 2.077 523 E HA -0.136 4.210 4.350 -0.006 0.000 0.193 523 E C 2.021 178.612 176.600 -0.014 0.000 0.989 523 E CA 0.975 57.365 56.400 -0.017 0.000 0.800 523 E CB -0.103 29.576 29.700 -0.035 0.000 0.746 523 E HN 0.285 nan 8.360 nan 0.000 0.452 524 A N 1.604 124.418 122.820 -0.010 0.000 1.908 524 A HA -0.185 4.132 4.320 -0.006 0.000 0.218 524 A C 2.409 180.003 177.584 0.016 0.000 1.181 524 A CA 1.801 53.837 52.037 -0.002 0.000 0.627 524 A CB -0.667 18.335 19.000 0.005 0.000 0.818 524 A HN 0.306 nan 8.150 nan 0.000 0.445 525 A N 0.297 123.127 122.820 0.018 0.000 1.908 525 A HA -0.218 4.099 4.320 -0.006 0.000 0.218 525 A C 1.916 179.522 177.584 0.038 0.000 1.181 525 A CA 1.840 53.892 52.037 0.026 0.000 0.627 525 A CB -0.625 18.387 19.000 0.020 0.000 0.818 525 A HN 0.571 nan 8.150 nan 0.000 0.445 526 N N 0.453 119.175 118.700 0.036 0.000 2.188 526 N HA -0.078 4.658 4.740 -0.006 0.000 0.184 526 N C 1.877 177.450 175.510 0.105 0.000 1.018 526 N CA 1.464 54.550 53.050 0.060 0.000 0.858 526 N CB -0.617 37.894 38.487 0.040 0.000 0.989 526 N HN 0.473 nan 8.380 nan 0.000 0.426 527 A N 1.498 124.358 122.820 0.066 0.000 1.908 527 A HA -0.073 4.244 4.320 -0.006 0.000 0.218 527 A C 2.368 180.061 177.584 0.181 0.000 1.181 527 A CA 0.941 53.033 52.037 0.092 0.000 0.627 527 A CB -0.708 18.295 19.000 0.005 0.000 0.818 527 A HN 0.202 nan 8.150 nan 0.000 0.445 528 L N -1.439 119.849 121.223 0.108 0.000 2.056 528 L HA -0.165 4.172 4.340 -0.006 0.000 0.207 528 L C 2.893 179.816 176.870 0.089 0.000 1.078 528 L CA 1.411 56.303 54.840 0.087 0.000 0.749 528 L CB -0.501 41.583 42.059 0.041 0.000 0.901 528 L HN 0.373 nan 8.230 nan 0.000 0.433 529 R N -0.917 119.636 120.500 0.089 0.000 2.081 529 R HA -0.236 4.101 4.340 -0.006 0.000 0.235 529 R C 2.120 178.466 176.300 0.077 0.000 1.131 529 R CA 1.994 58.132 56.100 0.063 0.000 0.960 529 R CB -0.460 29.876 30.300 0.060 0.000 0.856 529 R HN 0.400 nan 8.270 nan 0.000 0.436 530 W N 1.281 122.572 121.300 -0.016 0.000 2.338 530 W HA -0.198 4.460 4.660 -0.004 0.000 0.304 530 W C 2.100 178.611 176.519 -0.013 0.000 1.212 530 W CA 1.839 59.175 57.345 -0.014 0.000 1.264 530 W CB -0.254 29.197 29.460 -0.015 0.000 1.142 530 W HN -0.077 nan 8.180 nan 0.000 0.512 531 S N 0.206 115.990 115.700 0.140 0.000 2.368 531 S HA -0.219 4.248 4.470 -0.006 0.000 0.225 531 S C 1.805 176.301 174.600 -0.173 0.000 1.030 531 S CA 1.708 59.891 58.200 -0.030 0.000 0.999 531 S CB -0.854 62.426 63.200 0.133 0.000 0.844 531 S HN 0.173 nan 8.310 nan 0.000 0.459 532 V N 2.054 121.904 119.914 -0.106 0.000 2.343 532 V HA -0.194 3.922 4.120 -0.006 0.000 0.247 532 V C 2.652 178.648 176.094 -0.163 0.000 1.051 532 V CA 1.643 63.880 62.300 -0.105 0.000 1.036 532 V CB -1.319 30.463 31.823 -0.068 0.000 0.654 532 V HN 0.538 nan 8.190 nan 0.000 0.451 533 A N 0.335 123.016 122.820 -0.231 0.000 1.858 533 A HA -0.265 4.051 4.320 -0.006 0.000 0.216 533 A C 2.224 179.592 177.584 -0.360 0.000 1.190 533 A CA 2.063 53.940 52.037 -0.268 0.000 0.617 533 A CB -0.635 18.189 19.000 -0.293 0.000 0.827 533 A HN 0.532 nan 8.150 nan 0.000 0.443 534 E N -0.115 119.701 120.200 -0.640 0.000 2.171 534 E HA -0.234 4.112 4.350 -0.006 0.000 0.197 534 E C 1.915 178.308 176.600 -0.344 0.000 0.997 534 E CA 1.818 57.828 56.400 -0.650 0.000 0.810 534 E CB -0.423 28.579 29.700 -1.163 0.000 0.738 534 E HN 0.626 nan 8.360 nan 0.000 0.467 535 M N -0.097 119.355 119.600 -0.247 0.000 2.099 535 M HA -0.141 4.336 4.480 -0.006 0.000 0.262 535 M C 1.594 177.922 176.300 0.046 0.000 1.067 535 M CA 1.712 56.964 55.300 -0.081 0.000 1.124 535 M CB -0.060 32.534 32.600 -0.011 0.000 1.353 535 M HN 0.003 nan 8.290 nan 0.000 0.410 536 E N 0.314 120.508 120.200 -0.010 0.000 2.110 536 E HA -0.243 4.103 4.350 -0.006 0.000 0.193 536 E C 2.051 178.655 176.600 0.007 0.000 0.988 536 E CA 1.221 57.635 56.400 0.022 0.000 0.804 536 E CB -0.573 29.099 29.700 -0.048 0.000 0.745 536 E HN 0.608 nan 8.360 nan 0.000 0.458 537 R N 1.218 121.672 120.500 -0.077 0.000 2.075 537 R HA -0.076 4.260 4.340 -0.006 0.000 0.232 537 R C 2.307 178.542 176.300 -0.107 0.000 1.126 537 R CA 1.046 57.092 56.100 -0.090 0.000 0.963 537 R CB 0.015 30.235 30.300 -0.133 0.000 0.858 537 R HN 0.036 nan 8.270 nan 0.000 0.435 538 R N -0.769 119.630 120.500 -0.167 0.000 2.081 538 R HA -0.159 4.178 4.340 -0.006 0.000 0.235 538 R C 2.216 178.365 176.300 -0.251 0.000 1.131 538 R CA 1.833 57.766 56.100 -0.279 0.000 0.960 538 R CB -0.499 29.583 30.300 -0.364 0.000 0.856 538 R HN 0.324 nan 8.270 nan 0.000 0.436 539 Y N 0.561 120.788 120.300 -0.121 0.000 2.181 539 Y HA -0.202 4.345 4.550 -0.005 0.000 0.288 539 Y C 2.710 178.574 175.900 -0.059 0.000 1.146 539 Y CA 1.429 59.481 58.100 -0.080 0.000 1.164 539 Y CB -0.113 38.305 38.460 -0.070 0.000 0.982 539 Y HN -0.020 nan 8.280 nan 0.000 0.515 540 R N 0.018 120.570 120.500 0.087 0.000 2.083 540 R HA -0.206 4.130 4.340 -0.006 0.000 0.237 540 R C 2.284 178.599 176.300 0.026 0.000 1.137 540 R CA 1.552 57.679 56.100 0.045 0.000 0.951 540 R CB -0.634 29.676 30.300 0.017 0.000 0.851 540 R HN 0.370 nan 8.270 nan 0.000 0.434 541 L N 0.383 121.596 121.223 -0.016 0.000 1.955 541 L HA -0.263 4.074 4.340 -0.006 0.000 0.213 541 L C 2.432 179.327 176.870 0.042 0.000 1.072 541 L CA 1.659 56.495 54.840 -0.006 0.000 0.755 541 L CB -0.179 41.807 42.059 -0.122 0.000 0.888 541 L HN 0.319 nan 8.230 nan 0.000 0.432 542 M N -1.055 118.535 119.600 -0.017 0.000 2.195 542 M HA -0.244 4.233 4.480 -0.006 0.000 0.260 542 M C 2.268 178.611 176.300 0.072 0.000 1.066 542 M CA 1.697 57.026 55.300 0.048 0.000 1.089 542 M CB -0.571 32.000 32.600 -0.050 0.000 1.377 542 M HN 0.439 nan 8.290 nan 0.000 0.411 543 A N 0.554 123.413 122.820 0.065 0.000 1.855 543 A HA -0.042 4.275 4.320 -0.006 0.000 0.215 543 A C 2.420 180.041 177.584 0.061 0.000 1.191 543 A CA 1.905 53.983 52.037 0.068 0.000 0.613 543 A CB -1.013 18.026 19.000 0.066 0.000 0.829 543 A HN 0.484 nan 8.150 nan 0.000 0.442 544 A N -0.600 122.257 122.820 0.062 0.000 1.940 544 A HA -0.158 4.158 4.320 -0.006 0.000 0.219 544 A C 2.118 179.742 177.584 0.067 0.000 1.176 544 A CA 2.016 54.090 52.037 0.061 0.000 0.631 544 A CB -0.523 18.516 19.000 0.065 0.000 0.814 544 A HN 0.489 nan 8.150 nan 0.000 0.446 545 M N -1.520 118.134 119.600 0.091 0.000 2.562 545 M HA 0.105 4.582 4.480 -0.006 0.000 0.257 545 M C 1.457 177.794 176.300 0.061 0.000 1.099 545 M CA 1.079 56.431 55.300 0.087 0.000 1.099 545 M CB -1.063 31.628 32.600 0.152 0.000 1.427 545 M HN 0.801 nan 8.290 nan 0.000 0.489 546 G N 1.670 110.506 108.800 0.060 0.000 2.225 546 G HA2 -0.175 3.782 3.960 -0.006 0.000 0.264 546 G HA3 -0.175 3.782 3.960 -0.006 0.000 0.264 546 G C -0.167 174.763 174.900 0.049 0.000 1.060 546 G CA 0.008 45.135 45.100 0.046 0.000 0.833 546 G HN 0.355 nan 8.290 nan 0.000 0.498 547 V N -0.563 119.391 119.914 0.068 0.000 2.715 547 V HA 0.506 4.623 4.120 -0.006 0.000 0.310 547 V C 1.436 177.565 176.094 0.059 0.000 1.054 547 V CA -0.755 61.587 62.300 0.070 0.000 0.928 547 V CB 1.778 33.670 31.823 0.115 0.000 1.007 547 V HN 0.330 nan 8.190 nan 0.000 0.437 548 R N 1.814 122.343 120.500 0.049 0.000 2.246 548 R HA 0.176 4.513 4.340 -0.006 0.000 0.199 548 R C -0.098 176.213 176.300 0.019 0.000 0.984 548 R CA 0.591 56.717 56.100 0.043 0.000 1.015 548 R CB 0.138 30.463 30.300 0.043 0.000 0.930 548 R HN 0.956 nan 8.270 nan 0.000 0.475 549 N N -2.722 115.984 118.700 0.010 0.000 3.355 549 N HA -0.053 4.684 4.740 -0.006 0.000 0.238 549 N C -0.018 175.497 175.510 0.009 0.000 1.466 549 N CA -0.683 52.348 53.050 -0.032 0.000 0.882 549 N CB 0.247 38.731 38.487 -0.004 0.000 1.406 549 N HN -0.208 nan 8.380 nan 0.000 0.500 550 L N 0.055 121.259 121.223 -0.031 0.000 2.051 550 L HA -0.101 4.236 4.340 -0.006 0.000 0.214 550 L C 2.139 179.089 176.870 0.133 0.000 1.076 550 L CA 2.792 57.650 54.840 0.029 0.000 0.758 550 L CB -1.151 40.906 42.059 -0.004 0.000 0.890 550 L HN 0.841 nan 8.230 nan 0.000 0.433 551 A N -0.714 122.157 122.820 0.086 0.000 1.851 551 A HA -0.116 4.201 4.320 -0.006 0.000 0.216 551 A C 2.391 180.023 177.584 0.080 0.000 1.195 551 A CA 1.832 53.916 52.037 0.078 0.000 0.622 551 A CB -1.685 17.346 19.000 0.053 0.000 0.831 551 A HN 0.521 nan 8.150 nan 0.000 0.444 552 G N -1.373 107.471 108.800 0.074 0.000 2.442 552 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.219 552 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.219 552 G C 1.478 176.424 174.900 0.076 0.000 1.141 552 G CA 1.241 46.376 45.100 0.060 0.000 0.763 552 G HN 0.528 nan 8.290 nan 0.000 0.554 553 F N 1.868 121.805 119.950 -0.021 0.000 2.075 553 F HA -0.092 4.431 4.527 -0.006 0.000 0.297 553 F C 2.357 178.150 175.800 -0.013 0.000 1.113 553 F CA 2.083 60.070 58.000 -0.021 0.000 1.218 553 F CB -0.485 38.494 39.000 -0.035 0.000 0.984 553 F HN 0.192 nan 8.300 nan 0.000 0.472 554 N N -0.372 118.381 118.700 0.089 0.000 2.289 554 N HA -0.139 4.598 4.740 -0.006 0.000 0.184 554 N C 1.771 177.219 175.510 -0.104 0.000 1.016 554 N CA 0.764 53.795 53.050 -0.033 0.000 0.872 554 N CB -0.058 38.498 38.487 0.114 0.000 0.973 554 N HN 0.337 nan 8.380 nan 0.000 0.433 555 R N 1.006 121.465 120.500 -0.069 0.000 2.061 555 R HA -0.049 4.288 4.340 -0.006 0.000 0.230 555 R C 2.079 178.312 176.300 -0.112 0.000 1.140 555 R CA 1.017 57.078 56.100 -0.064 0.000 0.940 555 R CB -0.211 30.069 30.300 -0.033 0.000 0.839 555 R HN -0.021 nan 8.270 nan 0.000 0.429 556 K N 0.678 120.992 120.400 -0.143 0.000 2.032 556 K HA -0.201 4.115 4.320 -0.006 0.000 0.218 556 K C 1.972 178.443 176.600 -0.215 0.000 1.054 556 K CA 1.758 57.944 56.287 -0.169 0.000 0.941 556 K CB -0.806 31.574 32.500 -0.199 0.000 0.720 556 K HN 0.076 nan 8.250 nan 0.000 0.449 557 V N 0.457 120.161 119.914 -0.351 0.000 2.515 557 V HA -0.223 3.893 4.120 -0.006 0.000 0.250 557 V C 2.190 178.182 176.094 -0.170 0.000 1.058 557 V CA 2.055 64.167 62.300 -0.313 0.000 1.064 557 V CB -0.264 31.272 31.823 -0.479 0.000 0.675 557 V HN 0.394 nan 8.190 nan 0.000 0.461 558 K N -0.542 119.775 120.400 -0.138 0.000 2.031 558 K HA -0.161 4.155 4.320 -0.006 0.000 0.205 558 K C 1.893 178.454 176.600 -0.064 0.000 1.049 558 K CA 1.788 58.028 56.287 -0.078 0.000 0.939 558 K CB -0.266 32.202 32.500 -0.055 0.000 0.717 558 K HN 0.506 nan 8.250 nan 0.000 0.438 559 D N 0.789 121.148 120.400 -0.067 0.000 2.106 559 D HA -0.201 4.436 4.640 -0.006 0.000 0.191 559 D C 1.803 178.072 176.300 -0.052 0.000 0.997 559 D CA 1.558 55.527 54.000 -0.052 0.000 0.834 559 D CB -0.451 40.318 40.800 -0.051 0.000 0.956 559 D HN 0.349 nan 8.370 nan 0.000 0.448 560 A N 1.028 123.808 122.820 -0.067 0.000 1.917 560 A HA -0.277 4.040 4.320 -0.006 0.000 0.219 560 A C 2.090 179.645 177.584 -0.048 0.000 1.182 560 A CA 1.977 53.978 52.037 -0.060 0.000 0.633 560 A CB -0.651 18.302 19.000 -0.078 0.000 0.819 560 A HN 0.293 nan 8.150 nan 0.000 0.448 561 E N -0.635 119.535 120.200 -0.051 0.000 2.107 561 E HA -0.154 4.192 4.350 -0.006 0.000 0.191 561 E C 1.898 178.481 176.600 -0.029 0.000 0.982 561 E CA 1.128 57.505 56.400 -0.038 0.000 0.809 561 E CB -0.159 29.518 29.700 -0.037 0.000 0.756 561 E HN 0.748 nan 8.360 nan 0.000 0.459 562 E N 0.246 120.428 120.200 -0.029 0.000 2.347 562 E HA -0.056 4.291 4.350 -0.006 0.000 0.196 562 E C 1.041 177.628 176.600 -0.021 0.000 1.008 562 E CA 0.536 56.922 56.400 -0.023 0.000 0.852 562 E CB 0.187 29.873 29.700 -0.022 0.000 0.783 562 E HN 0.110 nan 8.360 nan 0.000 0.505 563 A N 0.128 122.934 122.820 -0.024 0.000 2.577 563 A HA 0.426 4.743 4.320 -0.006 0.000 0.280 563 A C 1.541 179.113 177.584 -0.020 0.000 1.331 563 A CA 0.399 52.423 52.037 -0.021 0.000 0.935 563 A CB -0.377 18.610 19.000 -0.023 0.000 1.082 563 A HN 0.258 nan 8.150 nan 0.000 0.525 564 G N -0.296 108.492 108.800 -0.020 0.000 2.300 564 G HA2 -0.327 3.630 3.960 -0.006 0.000 0.267 564 G HA3 -0.327 3.630 3.960 -0.006 0.000 0.267 564 G C 0.606 175.494 174.900 -0.020 0.000 0.980 564 G CA 1.270 46.359 45.100 -0.018 0.000 0.635 564 G HN 0.779 nan 8.290 nan 0.000 0.552 565 T N 4.074 118.615 114.554 -0.023 0.000 3.400 565 T HA 0.499 4.846 4.350 -0.006 0.000 0.364 565 T C -1.953 172.728 174.700 -0.031 0.000 1.636 565 T CA -0.587 61.499 62.100 -0.024 0.000 1.211 565 T CB 1.802 70.657 68.868 -0.022 0.000 1.180 565 T HN 0.376 nan 8.240 nan 0.000 0.730 566 P HA 0.148 nan 4.420 nan 0.000 0.269 566 P C -0.087 177.188 177.300 -0.042 0.000 1.209 566 P CA -0.366 62.709 63.100 -0.041 0.000 0.776 566 P CB 1.083 32.762 31.700 -0.035 0.000 0.876 567 L N 1.238 122.428 121.223 -0.055 0.000 2.453 567 L HA 0.386 4.723 4.340 -0.006 0.000 0.261 567 L C 1.316 178.167 176.870 -0.032 0.000 1.179 567 L CA 0.035 54.846 54.840 -0.048 0.000 0.813 567 L CB 0.585 42.598 42.059 -0.076 0.000 1.110 567 L HN 0.421 nan 8.230 nan 0.000 0.466 568 T N -0.671 113.873 114.554 -0.016 0.000 2.887 568 T HA 0.127 4.474 4.350 -0.006 0.000 0.288 568 T C -0.592 174.124 174.700 0.026 0.000 1.021 568 T CA -0.745 61.347 62.100 -0.013 0.000 1.000 568 T CB 1.293 70.142 68.868 -0.032 0.000 1.034 568 T HN 0.571 nan 8.240 nan 0.000 0.467 569 D N 4.535 124.956 120.400 0.036 0.000 2.455 569 D HA 0.035 4.672 4.640 -0.006 0.000 0.265 569 D C -1.040 175.340 176.300 0.133 0.000 1.284 569 D CA -1.303 52.755 54.000 0.098 0.000 0.944 569 D CB 1.379 42.245 40.800 0.109 0.000 1.121 569 D HN 0.374 nan 8.370 nan 0.000 0.525 570 P HA -0.066 nan 4.420 nan 0.000 0.229 570 P C 1.179 178.548 177.300 0.116 0.000 1.160 570 P CA 0.446 63.613 63.100 0.111 0.000 0.777 570 P CB 0.341 32.094 31.700 0.090 0.000 0.814 571 L N -1.249 120.049 121.223 0.125 0.000 2.685 571 L HA 0.253 4.590 4.340 -0.006 0.000 0.233 571 L C 0.850 177.794 176.870 0.124 0.000 1.173 571 L CA -0.578 54.319 54.840 0.095 0.000 0.961 571 L CB -0.558 41.542 42.059 0.068 0.000 1.217 571 L HN -0.098 nan 8.230 nan 0.000 0.478 572 F N 2.858 122.820 119.950 0.021 0.000 2.427 572 F HA 0.303 4.828 4.527 -0.004 0.000 0.352 572 F C 0.904 176.712 175.800 0.014 0.000 1.100 572 F CA -0.689 57.322 58.000 0.018 0.000 1.191 572 F CB 0.471 39.483 39.000 0.021 0.000 1.128 572 F HN 0.067 nan 8.300 nan 0.000 0.533 573 R N 6.478 126.460 120.500 -0.864 0.000 2.310 573 R HA 0.484 4.821 4.340 -0.006 0.000 0.324 573 R C -1.007 174.725 176.300 -0.947 0.000 0.955 573 R CA -0.869 54.834 56.100 -0.663 0.000 0.830 573 R CB 0.947 31.048 30.300 -0.332 0.000 1.154 573 R HN 0.685 nan 8.270 nan 0.000 0.458 574 R N 2.446 122.584 120.500 -0.603 0.000 2.489 574 R HA 0.015 4.351 4.340 -0.006 0.000 0.287 574 R C 0.035 176.225 176.300 -0.184 0.000 1.053 574 R CA 0.144 56.064 56.100 -0.300 0.000 1.036 574 R CB 0.719 31.001 30.300 -0.029 0.000 0.966 574 R HN 0.775 nan 8.270 nan 0.000 0.432 575 E N 0.226 120.363 120.200 -0.106 0.000 2.514 575 E HA 0.054 4.401 4.350 -0.006 0.000 0.215 575 E C -0.063 176.530 176.600 -0.010 0.000 0.946 575 E CA 0.042 56.406 56.400 -0.060 0.000 1.038 575 E CB 1.164 30.831 29.700 -0.055 0.000 1.069 575 E HN 0.434 nan 8.360 nan 0.000 0.503 576 S N -0.080 115.632 115.700 0.020 0.000 2.556 576 S HA 0.300 4.767 4.470 -0.006 0.000 0.271 576 S C -2.437 172.194 174.600 0.052 0.000 1.135 576 S CA -1.477 56.743 58.200 0.034 0.000 0.858 576 S CB 1.426 64.652 63.200 0.042 0.000 1.114 576 S HN -0.281 nan 8.310 nan 0.000 0.468 577 P HA 0.009 nan 4.420 nan 0.000 0.222 577 P C 0.224 177.557 177.300 0.055 0.000 1.147 577 P CA 0.889 64.016 63.100 0.044 0.000 0.790 577 P CB 0.112 31.830 31.700 0.030 0.000 0.780 578 D N -0.866 119.568 120.400 0.056 0.000 2.110 578 D HA -0.065 4.571 4.640 -0.006 0.000 0.202 578 D C 0.241 176.588 176.300 0.080 0.000 0.975 578 D CA 0.905 54.938 54.000 0.055 0.000 0.839 578 D CB -1.103 39.724 40.800 0.045 0.000 0.996 578 D HN 0.106 nan 8.370 nan 0.000 0.464 579 D N 1.855 122.331 120.400 0.126 0.000 2.877 579 D HA -0.049 4.587 4.640 -0.006 0.000 0.220 579 D C 0.105 176.516 176.300 0.184 0.000 1.089 579 D CA 0.973 55.109 54.000 0.226 0.000 0.811 579 D CB 0.325 41.363 40.800 0.397 0.000 1.162 579 D HN 0.190 nan 8.370 nan 0.000 0.513 580 E N 2.031 122.229 120.200 -0.004 0.000 2.222 580 E HA 0.328 4.675 4.350 -0.006 0.000 0.267 580 E C -2.381 173.843 176.600 -0.627 0.000 0.884 580 E CA -2.109 54.190 56.400 -0.168 0.000 0.764 580 E CB 1.704 31.339 29.700 -0.108 0.000 1.169 580 E HN 0.096 nan 8.360 nan 0.000 0.413 581 P HA 0.017 nan 4.420 nan 0.000 0.261 581 P C -2.360 174.618 177.300 -0.538 0.000 1.203 581 P CA -0.679 61.852 63.100 -0.949 0.000 0.767 581 P CB -0.238 31.269 31.700 -0.321 0.000 0.785 582 P HA -0.011 nan 4.420 nan 0.000 0.269 582 P C -0.407 176.815 177.300 -0.130 0.000 1.215 582 P CA -0.100 62.862 63.100 -0.231 0.000 0.780 582 P CB 0.792 32.405 31.700 -0.145 0.000 0.898 583 Q N 1.311 121.065 119.800 -0.077 0.000 2.293 583 Q HA 0.289 4.626 4.340 -0.006 0.000 0.251 583 Q C -0.465 175.532 176.000 -0.005 0.000 0.930 583 Q CA -0.623 55.154 55.803 -0.042 0.000 0.893 583 Q CB 0.443 29.158 28.738 -0.038 0.000 1.215 583 Q HN 0.411 nan 8.270 nan 0.000 0.425 584 L N 2.797 124.026 121.223 0.010 0.000 2.397 584 L HA 0.266 4.602 4.340 -0.006 0.000 0.271 584 L C 0.073 176.965 176.870 0.037 0.000 1.148 584 L CA -0.185 54.688 54.840 0.056 0.000 0.825 584 L CB 1.090 43.182 42.059 0.056 0.000 1.117 584 L HN 0.755 nan 8.230 nan 0.000 0.456 585 S N -0.484 115.272 115.700 0.093 0.000 2.599 585 S HA 0.527 4.993 4.470 -0.006 0.000 0.294 585 S C -0.294 174.398 174.600 0.153 0.000 1.094 585 S CA -0.887 57.358 58.200 0.074 0.000 0.931 585 S CB 1.675 64.913 63.200 0.063 0.000 1.093 585 S HN 0.648 nan 8.310 nan 0.000 0.488 586 T N 0.688 115.309 114.554 0.112 0.000 2.940 586 T HA 0.344 4.690 4.350 -0.006 0.000 0.309 586 T C 0.066 174.895 174.700 0.215 0.000 1.056 586 T CA -0.443 61.767 62.100 0.184 0.000 1.137 586 T CB -0.471 68.454 68.868 0.095 0.000 0.976 586 T HN 0.554 nan 8.240 nan 0.000 0.547 587 L N 5.032 126.425 121.223 0.284 0.000 2.334 587 L HA 0.475 4.812 4.340 -0.006 0.000 0.277 587 L C -1.690 175.236 176.870 0.093 0.000 1.075 587 L CA -2.452 52.463 54.840 0.126 0.000 0.804 587 L CB 1.434 43.478 42.059 -0.025 0.000 1.174 587 L HN 0.573 nan 8.230 nan 0.000 0.438 588 P HA 0.144 nan 4.420 nan 0.000 0.279 588 P C -0.748 176.594 177.300 0.069 0.000 1.252 588 P CA -0.471 62.668 63.100 0.066 0.000 0.811 588 P CB 1.019 32.752 31.700 0.056 0.000 1.035 589 T N 2.814 117.415 114.554 0.078 0.000 2.814 589 T HA 0.258 4.605 4.350 -0.006 0.000 0.297 589 T C 0.492 175.260 174.700 0.113 0.000 0.956 589 T CA -0.015 62.148 62.100 0.104 0.000 1.123 589 T CB -0.190 68.732 68.868 0.090 0.000 0.902 589 T HN 0.170 nan 8.240 nan 0.000 0.528 590 I N 4.043 124.695 120.570 0.138 0.000 2.353 590 I HA 0.373 4.540 4.170 -0.006 0.000 0.293 590 I C -0.008 176.204 176.117 0.159 0.000 0.992 590 I CA -0.650 60.734 61.300 0.140 0.000 1.268 590 I CB 1.288 39.385 38.000 0.162 0.000 1.387 590 I HN 0.281 nan 8.210 nan 0.000 0.478 591 V N 6.952 126.933 119.914 0.112 0.000 2.487 591 V HA 0.382 4.499 4.120 -0.006 0.000 0.298 591 V C -0.096 176.036 176.094 0.062 0.000 1.028 591 V CA -0.691 61.667 62.300 0.097 0.000 0.860 591 V CB 2.428 34.277 31.823 0.044 0.000 0.991 591 V HN 0.439 nan 8.190 nan 0.000 0.427 592 V N 5.874 125.831 119.914 0.073 0.000 2.357 592 V HA 0.508 4.624 4.120 -0.006 0.000 0.284 592 V C -0.130 175.975 176.094 0.018 0.000 1.018 592 V CA -0.650 61.675 62.300 0.042 0.000 0.841 592 V CB 1.676 33.533 31.823 0.058 0.000 0.991 592 V HN 0.724 nan 8.190 nan 0.000 0.437 593 V N 3.923 123.830 119.914 -0.013 0.000 2.448 593 V HA 0.772 4.888 4.120 -0.006 0.000 0.295 593 V C -0.499 175.589 176.094 -0.010 0.000 1.025 593 V CA -0.543 61.745 62.300 -0.020 0.000 0.859 593 V CB 1.734 33.521 31.823 -0.060 0.000 0.988 593 V HN 0.467 nan 8.190 nan 0.000 0.431 594 V N 4.853 124.778 119.914 0.017 0.000 2.334 594 V HA 0.314 4.431 4.120 -0.006 0.000 0.281 594 V C 1.036 177.186 176.094 0.093 0.000 1.016 594 V CA -0.042 62.292 62.300 0.056 0.000 0.832 594 V CB 0.812 32.689 31.823 0.090 0.000 0.999 594 V HN 1.055 nan 8.190 nan 0.000 0.439 595 D N 3.812 124.249 120.400 0.062 0.000 2.106 595 D HA -0.169 4.468 4.640 -0.006 0.000 0.191 595 D C 0.982 177.341 176.300 0.099 0.000 0.997 595 D CA 1.650 55.688 54.000 0.063 0.000 0.834 595 D CB 0.444 41.263 40.800 0.033 0.000 0.956 595 D HN 0.635 nan 8.370 nan 0.000 0.448 596 E N -0.583 119.672 120.200 0.092 0.000 2.873 596 E HA 0.125 4.471 4.350 -0.006 0.000 0.232 596 E C 0.281 176.919 176.600 0.063 0.000 1.123 596 E CA -0.518 55.913 56.400 0.053 0.000 0.809 596 E CB -0.753 28.947 29.700 -0.001 0.000 1.366 596 E HN 0.251 nan 8.360 nan 0.000 0.400 597 F N 1.601 121.555 119.950 0.006 0.000 2.494 597 F HA 0.124 4.648 4.527 -0.006 0.000 0.298 597 F C 1.474 177.276 175.800 0.003 0.000 1.106 597 F CA 0.812 58.814 58.000 0.003 0.000 1.452 597 F CB -0.171 38.832 39.000 0.004 0.000 1.085 597 F HN 0.345 nan 8.300 nan 0.000 0.569 598 A N 0.689 123.195 122.820 -0.523 0.000 1.930 598 A HA -0.128 4.188 4.320 -0.006 0.000 0.217 598 A C 1.981 179.472 177.584 -0.154 0.000 1.175 598 A CA 1.645 53.442 52.037 -0.400 0.000 0.627 598 A CB -0.833 17.927 19.000 -0.400 0.000 0.815 598 A HN 0.404 nan 8.150 nan 0.000 0.443 599 D N -0.769 119.571 120.400 -0.100 0.000 2.144 599 D HA -0.128 4.509 4.640 -0.006 0.000 0.200 599 D C 1.898 178.191 176.300 -0.012 0.000 0.978 599 D CA 1.195 55.169 54.000 -0.044 0.000 0.833 599 D CB -0.253 40.530 40.800 -0.027 0.000 0.961 599 D HN 0.490 nan 8.370 nan 0.000 0.470 600 M N -0.186 119.425 119.600 0.018 0.000 2.099 600 M HA -0.142 4.335 4.480 -0.006 0.000 0.262 600 M C 2.157 178.479 176.300 0.037 0.000 1.067 600 M CA 1.156 56.481 55.300 0.041 0.000 1.124 600 M CB 0.019 32.668 32.600 0.081 0.000 1.353 600 M HN -0.056 nan 8.290 nan 0.000 0.410 601 M N -0.548 119.080 119.600 0.046 0.000 2.108 601 M HA -0.293 4.183 4.480 -0.006 0.000 0.261 601 M C 2.383 178.689 176.300 0.010 0.000 1.066 601 M CA 1.856 57.179 55.300 0.039 0.000 1.107 601 M CB -0.545 32.082 32.600 0.045 0.000 1.356 601 M HN 0.466 nan 8.290 nan 0.000 0.406 602 M N 0.559 120.153 119.600 -0.010 0.000 2.086 602 M HA -0.216 4.261 4.480 -0.006 0.000 0.261 602 M C 1.957 178.253 176.300 -0.006 0.000 1.067 602 M CA 1.897 57.188 55.300 -0.014 0.000 1.116 602 M CB -0.135 32.449 32.600 -0.027 0.000 1.348 602 M HN 0.210 nan 8.290 nan 0.000 0.407 603 I N -0.763 119.805 120.570 -0.003 0.000 2.286 603 I HA -0.218 3.948 4.170 -0.006 0.000 0.245 603 I C 2.113 178.232 176.117 0.004 0.000 1.104 603 I CA 0.781 62.081 61.300 0.000 0.000 1.397 603 I CB -0.216 37.785 38.000 0.001 0.000 1.072 603 I HN 0.152 nan 8.210 nan 0.000 0.417 604 V N -0.172 119.748 119.914 0.010 0.000 2.426 604 V HA 0.305 4.422 4.120 -0.006 0.000 0.242 604 V C 1.025 177.126 176.094 0.011 0.000 1.036 604 V CA 1.153 63.460 62.300 0.012 0.000 1.044 604 V CB -0.461 31.373 31.823 0.017 0.000 0.688 604 V HN 0.664 nan 8.190 nan 0.000 0.462 605 G N 0.498 109.306 108.800 0.014 0.000 2.343 605 G HA2 -0.113 3.843 3.960 -0.006 0.000 0.562 605 G HA3 -0.113 3.843 3.960 -0.006 0.000 0.562 605 G C 0.445 175.355 174.900 0.017 0.000 1.269 605 G CA 0.007 45.115 45.100 0.012 0.000 1.011 605 G HN 0.330 nan 8.290 nan 0.000 0.498 606 K N 0.163 120.570 120.400 0.013 0.000 2.173 606 K HA -0.143 4.174 4.320 -0.006 0.000 0.207 606 K C 2.005 178.612 176.600 0.013 0.000 1.046 606 K CA 1.883 58.178 56.287 0.013 0.000 0.929 606 K CB -0.179 32.326 32.500 0.007 0.000 0.720 606 K HN 0.433 nan 8.250 nan 0.000 0.453 607 K N 0.977 121.383 120.400 0.011 0.000 2.209 607 K HA -0.077 4.240 4.320 -0.006 0.000 0.204 607 K C 2.080 178.687 176.600 0.013 0.000 1.048 607 K CA 1.284 57.577 56.287 0.009 0.000 0.940 607 K CB -0.140 32.365 32.500 0.008 0.000 0.729 607 K HN 0.010 nan 8.250 nan 0.000 0.451 608 V N 1.616 121.544 119.914 0.023 0.000 2.255 608 V HA -0.295 3.822 4.120 -0.006 0.000 0.247 608 V C 2.366 178.477 176.094 0.028 0.000 1.051 608 V CA 2.111 64.431 62.300 0.033 0.000 1.018 608 V CB -0.470 31.387 31.823 0.057 0.000 0.641 608 V HN 0.430 nan 8.190 nan 0.000 0.445 609 E N 0.224 120.446 120.200 0.037 0.000 2.070 609 E HA -0.301 4.046 4.350 -0.006 0.000 0.197 609 E C 2.140 178.738 176.600 -0.003 0.000 1.004 609 E CA 2.000 58.418 56.400 0.029 0.000 0.805 609 E CB -0.154 29.570 29.700 0.039 0.000 0.744 609 E HN 0.738 nan 8.360 nan 0.000 0.451 610 E N 0.366 120.564 120.200 -0.003 0.000 2.077 610 E HA -0.187 4.159 4.350 -0.006 0.000 0.193 610 E C 2.339 178.922 176.600 -0.028 0.000 0.989 610 E CA 1.188 57.579 56.400 -0.016 0.000 0.800 610 E CB -0.095 29.598 29.700 -0.012 0.000 0.746 610 E HN 0.337 nan 8.360 nan 0.000 0.452 611 L N 0.859 122.069 121.223 -0.021 0.000 2.017 611 L HA -0.208 4.129 4.340 -0.006 0.000 0.208 611 L C 2.467 179.305 176.870 -0.053 0.000 1.073 611 L CA 0.663 55.486 54.840 -0.029 0.000 0.745 611 L CB -0.409 41.644 42.059 -0.011 0.000 0.894 611 L HN 0.206 nan 8.230 nan 0.000 0.432 612 I N 0.386 120.921 120.570 -0.058 0.000 2.113 612 I HA -0.368 3.798 4.170 -0.006 0.000 0.242 612 I C 2.847 178.884 176.117 -0.132 0.000 1.064 612 I CA 1.931 63.167 61.300 -0.106 0.000 1.320 612 I CB -1.343 36.587 38.000 -0.117 0.000 1.028 612 I HN 0.262 nan 8.210 nan 0.000 0.406 613 A N 0.592 123.354 122.820 -0.096 0.000 1.908 613 A HA -0.266 4.050 4.320 -0.006 0.000 0.218 613 A C 2.504 180.030 177.584 -0.097 0.000 1.181 613 A CA 2.107 54.089 52.037 -0.093 0.000 0.627 613 A CB -0.699 18.266 19.000 -0.059 0.000 0.818 613 A HN 0.401 nan 8.150 nan 0.000 0.445 614 R N -0.385 120.067 120.500 -0.081 0.000 2.073 614 R HA -0.104 4.233 4.340 -0.006 0.000 0.234 614 R C 1.912 178.158 176.300 -0.091 0.000 1.134 614 R CA 1.785 57.839 56.100 -0.076 0.000 0.952 614 R CB -0.333 29.930 30.300 -0.061 0.000 0.850 614 R HN 0.447 nan 8.270 nan 0.000 0.433 615 I N 0.959 121.465 120.570 -0.106 0.000 2.113 615 I HA -0.206 3.961 4.170 -0.006 0.000 0.238 615 I C 2.424 178.426 176.117 -0.192 0.000 1.070 615 I CA 1.739 62.967 61.300 -0.120 0.000 1.332 615 I CB -1.523 36.400 38.000 -0.129 0.000 1.044 615 I HN 0.340 nan 8.210 nan 0.000 0.402 616 A N -0.094 122.521 122.820 -0.342 0.000 2.125 616 A HA -0.223 4.094 4.320 -0.006 0.000 0.219 616 A C 2.230 179.712 177.584 -0.170 0.000 1.156 616 A CA 1.342 53.048 52.037 -0.552 0.000 0.671 616 A CB -0.571 18.125 19.000 -0.507 0.000 0.794 616 A HN 0.521 nan 8.150 nan 0.000 0.459 617 Q N -0.575 119.165 119.800 -0.100 0.000 2.398 617 Q HA 0.030 4.367 4.340 -0.006 0.000 0.204 617 Q C 1.485 177.474 176.000 -0.017 0.000 0.932 617 Q CA 1.478 57.255 55.803 -0.043 0.000 0.916 617 Q CB 0.068 28.771 28.738 -0.059 0.000 1.024 617 Q HN 0.734 nan 8.270 nan 0.000 0.504 618 K N -1.901 118.493 120.400 -0.009 0.000 2.567 618 K HA 0.266 4.583 4.320 -0.006 0.000 0.218 618 K C 1.487 178.171 176.600 0.139 0.000 1.440 618 K CA 0.653 56.938 56.287 -0.002 0.000 0.995 618 K CB 0.319 32.743 32.500 -0.128 0.000 1.186 618 K HN 0.026 nan 8.250 nan 0.000 0.593 619 A N 1.877 124.774 122.820 0.129 0.000 2.024 619 A HA -0.185 4.132 4.320 -0.006 0.000 0.220 619 A C 1.952 179.541 177.584 0.009 0.000 1.164 619 A CA 1.433 53.539 52.037 0.115 0.000 0.643 619 A CB -0.510 18.540 19.000 0.083 0.000 0.806 619 A HN 0.368 nan 8.150 nan 0.000 0.451 620 R N -0.170 120.340 120.500 0.017 0.000 2.171 620 R HA -0.258 4.078 4.340 -0.006 0.000 0.232 620 R C 2.258 178.516 176.300 -0.070 0.000 1.116 620 R CA 2.305 58.337 56.100 -0.112 0.000 0.901 620 R CB -0.717 29.583 30.300 -0.001 0.000 0.850 620 R HN 0.417 nan 8.270 nan 0.000 0.431 621 A N 0.178 123.013 122.820 0.024 0.000 1.997 621 A HA -0.170 4.147 4.320 -0.006 0.000 0.221 621 A C 2.228 179.676 177.584 -0.228 0.000 1.172 621 A CA 2.025 54.038 52.037 -0.040 0.000 0.645 621 A CB -0.772 18.257 19.000 0.049 0.000 0.813 621 A HN 0.671 nan 8.150 nan 0.000 0.454 622 A N -1.993 120.621 122.820 -0.343 0.000 2.238 622 A HA 0.404 4.720 4.320 -0.006 0.000 0.208 622 A C 1.821 179.268 177.584 -0.229 0.000 1.177 622 A CA 1.194 52.967 52.037 -0.440 0.000 0.804 622 A CB -0.930 17.783 19.000 -0.478 0.000 0.823 622 A HN 1.967 nan 8.150 nan 0.000 0.482 623 G N -1.241 107.467 108.800 -0.152 0.000 2.147 623 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.244 623 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.244 623 G C -0.090 174.790 174.900 -0.035 0.000 1.005 623 G CA 0.383 45.476 45.100 -0.012 0.000 0.713 623 G HN 0.428 nan 8.290 nan 0.000 0.515 624 I N 0.854 121.280 120.570 -0.239 0.000 2.354 624 I HA 0.611 4.778 4.170 -0.006 0.000 0.292 624 I C 0.051 175.978 176.117 -0.317 0.000 0.989 624 I CA -0.922 60.311 61.300 -0.111 0.000 1.188 624 I CB 1.519 39.495 38.000 -0.040 0.000 1.342 624 I HN 0.176 nan 8.210 nan 0.000 0.457 625 H N 5.531 124.656 119.070 0.091 0.000 2.637 625 H HA 0.606 5.159 4.556 -0.005 0.000 0.363 625 H C -1.200 174.235 175.328 0.177 0.000 1.131 625 H CA -0.798 55.315 56.048 0.108 0.000 1.183 625 H CB 1.612 31.352 29.762 -0.038 0.000 1.637 625 H HN 0.247 nan 8.280 nan 0.000 0.531 626 L N 3.230 124.736 121.223 0.473 0.000 2.289 626 L HA 0.334 4.670 4.340 -0.006 0.000 0.285 626 L C -0.718 176.235 176.870 0.138 0.000 1.049 626 L CA -0.379 54.592 54.840 0.219 0.000 0.804 626 L CB 0.932 43.034 42.059 0.071 0.000 1.195 626 L HN 0.600 nan 8.230 nan 0.000 0.428 627 I N 6.014 126.616 120.570 0.053 0.000 2.437 627 I HA 0.327 4.493 4.170 -0.006 0.000 0.279 627 I C -0.574 175.535 176.117 -0.013 0.000 1.028 627 I CA -0.294 61.022 61.300 0.026 0.000 1.142 627 I CB 1.178 39.189 38.000 0.018 0.000 1.266 627 I HN 0.364 nan 8.210 nan 0.000 0.461 628 L N 5.533 126.719 121.223 -0.063 0.000 2.305 628 L HA 0.783 5.120 4.340 -0.006 0.000 0.284 628 L C 0.216 177.134 176.870 0.080 0.000 1.013 628 L CA -0.468 54.288 54.840 -0.139 0.000 0.819 628 L CB 1.892 43.571 42.059 -0.633 0.000 1.227 628 L HN 0.621 nan 8.230 nan 0.000 0.417 629 A N 2.269 125.255 122.820 0.277 0.000 2.380 629 A HA 0.903 5.219 4.320 -0.006 0.000 0.315 629 A C -0.520 177.291 177.584 0.378 0.000 1.101 629 A CA -0.520 51.705 52.037 0.313 0.000 0.771 629 A CB 2.189 21.299 19.000 0.183 0.000 1.287 629 A HN 0.558 nan 8.150 nan 0.000 0.436 630 T N -0.436 114.254 114.554 0.226 0.000 2.840 630 T HA 0.405 4.751 4.350 -0.006 0.000 0.317 630 T C -0.334 174.381 174.700 0.025 0.000 1.401 630 T CA -0.294 61.814 62.100 0.013 0.000 1.028 630 T CB 1.502 70.200 68.868 -0.283 0.000 1.317 630 T HN 0.619 nan 8.240 nan 0.000 0.495 631 Q N 0.757 120.541 119.800 -0.025 0.000 2.281 631 Q HA 0.286 4.623 4.340 -0.006 0.000 0.215 631 Q C 0.497 176.481 176.000 -0.027 0.000 0.867 631 Q CA 0.097 55.897 55.803 -0.005 0.000 0.940 631 Q CB 0.723 29.454 28.738 -0.012 0.000 1.111 631 Q HN 0.292 nan 8.270 nan 0.000 0.513 632 R N 1.878 122.334 120.500 -0.073 0.000 3.256 632 R HA 0.219 4.555 4.340 -0.006 0.000 0.263 632 R C -2.502 173.751 176.300 -0.078 0.000 1.388 632 R CA -1.618 54.435 56.100 -0.079 0.000 1.580 632 R CB 0.581 30.814 30.300 -0.113 0.000 1.255 632 R HN -0.047 nan 8.270 nan 0.000 0.640 633 P HA -0.006 nan 4.420 nan 0.000 0.256 633 P C -0.508 176.791 177.300 -0.002 0.000 1.688 633 P CA 0.182 63.282 63.100 0.001 0.000 1.162 633 P CB 0.500 32.219 31.700 0.031 0.000 1.870 634 S N -0.046 115.643 115.700 -0.017 0.000 2.677 634 S HA 0.346 4.813 4.470 -0.006 0.000 0.304 634 S C 1.070 175.672 174.600 0.003 0.000 1.108 634 S CA -0.749 57.445 58.200 -0.010 0.000 0.944 634 S CB 0.921 64.107 63.200 -0.023 0.000 1.127 634 S HN -0.036 nan 8.310 nan 0.000 0.511 635 V N 1.240 121.157 119.914 0.005 0.000 2.594 635 V HA -0.122 3.995 4.120 -0.006 0.000 0.253 635 V C 1.739 177.841 176.094 0.014 0.000 1.069 635 V CA 2.023 64.331 62.300 0.013 0.000 1.082 635 V CB -0.959 30.869 31.823 0.008 0.000 0.680 635 V HN 0.825 nan 8.190 nan 0.000 0.469 636 D N -0.147 120.254 120.400 0.001 0.000 2.183 636 D HA -0.065 4.572 4.640 -0.006 0.000 0.203 636 D C 2.048 178.348 176.300 0.000 0.000 0.969 636 D CA 0.998 54.998 54.000 -0.002 0.000 0.842 636 D CB 0.165 40.956 40.800 -0.015 0.000 0.957 636 D HN 0.395 nan 8.370 nan 0.000 0.484 637 V N 1.007 120.912 119.914 -0.015 0.000 2.391 637 V HA 0.019 4.136 4.120 -0.006 0.000 0.237 637 V C 1.401 177.567 176.094 0.120 0.000 1.046 637 V CA 0.404 62.681 62.300 -0.039 0.000 1.053 637 V CB 0.114 31.818 31.823 -0.198 0.000 0.704 637 V HN 0.049 nan 8.190 nan 0.000 0.475 638 I N 2.871 123.521 120.570 0.132 0.000 2.268 638 I HA 0.097 4.264 4.170 -0.006 0.000 0.298 638 I C 0.876 177.063 176.117 0.117 0.000 1.185 638 I CA -0.031 61.396 61.300 0.213 0.000 1.548 638 I CB -0.437 37.667 38.000 0.174 0.000 1.492 638 I HN 0.409 nan 8.210 nan 0.000 0.711 639 T N 0.537 115.158 114.554 0.113 0.000 2.788 639 T HA 0.290 4.636 4.350 -0.006 0.000 0.280 639 T C 1.537 176.261 174.700 0.041 0.000 0.984 639 T CA -0.130 62.007 62.100 0.062 0.000 0.972 639 T CB 1.698 70.600 68.868 0.056 0.000 1.039 639 T HN 0.490 nan 8.240 nan 0.000 0.530 640 G N -0.130 108.684 108.800 0.024 0.000 2.440 640 G HA2 -0.106 3.851 3.960 -0.006 0.000 0.218 640 G HA3 -0.106 3.851 3.960 -0.006 0.000 0.218 640 G C 1.456 176.358 174.900 0.004 0.000 1.154 640 G CA 0.621 45.728 45.100 0.012 0.000 0.767 640 G HN 0.688 nan 8.290 nan 0.000 0.552 641 L N 0.282 121.508 121.223 0.005 0.000 1.989 641 L HA -0.117 4.219 4.340 -0.006 0.000 0.211 641 L C 2.909 179.767 176.870 -0.019 0.000 1.071 641 L CA 0.878 55.714 54.840 -0.007 0.000 0.749 641 L CB -0.320 41.737 42.059 -0.003 0.000 0.890 641 L HN 0.157 nan 8.230 nan 0.000 0.431 642 I N -0.006 120.560 120.570 -0.006 0.000 2.179 642 I HA -0.297 3.869 4.170 -0.006 0.000 0.242 642 I C 2.464 178.553 176.117 -0.046 0.000 1.088 642 I CA 1.645 62.923 61.300 -0.037 0.000 1.357 642 I CB -1.054 36.948 38.000 0.004 0.000 1.051 642 I HN 0.316 nan 8.210 nan 0.000 0.409 643 K N 0.895 121.289 120.400 -0.011 0.000 2.097 643 K HA -0.054 4.263 4.320 -0.006 0.000 0.205 643 K C 2.231 178.823 176.600 -0.014 0.000 1.050 643 K CA 1.154 57.436 56.287 -0.008 0.000 0.938 643 K CB -0.201 32.305 32.500 0.010 0.000 0.718 643 K HN 0.259 nan 8.250 nan 0.000 0.442 644 A N 2.375 125.185 122.820 -0.016 0.000 1.916 644 A HA -0.287 4.029 4.320 -0.006 0.000 0.224 644 A C 1.189 178.765 177.584 -0.013 0.000 1.366 644 A CA 2.505 54.533 52.037 -0.016 0.000 0.692 644 A CB -0.677 18.309 19.000 -0.022 0.000 0.841 644 A HN 0.473 nan 8.150 nan 0.000 0.480 645 N N -1.572 117.115 118.700 -0.022 0.000 2.416 645 N HA 0.447 5.183 4.740 -0.006 0.000 0.267 645 N C -0.813 174.718 175.510 0.034 0.000 1.294 645 N CA -0.027 53.025 53.050 0.003 0.000 0.891 645 N CB 0.895 39.380 38.487 -0.004 0.000 1.238 645 N HN 0.401 nan 8.380 nan 0.000 0.508 646 I N 1.344 121.925 120.570 0.019 0.000 2.833 646 I HA 0.230 4.396 4.170 -0.006 0.000 0.286 646 I C -1.593 174.545 176.117 0.035 0.000 1.287 646 I CA -1.586 59.743 61.300 0.049 0.000 1.046 646 I CB 1.479 39.476 38.000 -0.006 0.000 1.612 646 I HN -0.042 nan 8.210 nan 0.000 0.585 647 P HA -0.062 nan 4.420 nan 0.000 0.221 647 P C 0.555 177.852 177.300 -0.004 0.000 1.150 647 P CA 0.984 64.092 63.100 0.012 0.000 0.800 647 P CB 0.042 31.750 31.700 0.013 0.000 0.787 648 T N 2.939 117.503 114.554 0.016 0.000 2.817 648 T HA 0.333 4.679 4.350 -0.006 0.000 0.293 648 T C 0.313 175.022 174.700 0.016 0.000 0.964 648 T CA -0.308 61.794 62.100 0.004 0.000 1.085 648 T CB 0.669 69.573 68.868 0.060 0.000 0.921 648 T HN 0.005 nan 8.240 nan 0.000 0.502 649 R N 2.645 123.133 120.500 -0.019 0.000 2.628 649 R HA 0.588 4.924 4.340 -0.006 0.000 0.288 649 R C -1.296 175.012 176.300 0.014 0.000 0.980 649 R CA -0.866 55.234 56.100 0.001 0.000 0.891 649 R CB 1.809 32.097 30.300 -0.019 0.000 1.188 649 R HN 0.462 nan 8.270 nan 0.000 0.450 650 I N 1.320 121.899 120.570 0.015 0.000 2.436 650 I HA 0.496 4.663 4.170 -0.006 0.000 0.289 650 I C -0.581 175.451 176.117 -0.141 0.000 1.010 650 I CA -0.246 61.020 61.300 -0.057 0.000 1.098 650 I CB 2.105 40.038 38.000 -0.110 0.000 1.266 650 I HN 0.756 nan 8.210 nan 0.000 0.434 651 A N 6.475 129.177 122.820 -0.198 0.000 2.332 651 A HA 0.748 5.065 4.320 -0.006 0.000 0.300 651 A C -0.829 176.636 177.584 -0.198 0.000 1.153 651 A CA -0.371 51.585 52.037 -0.134 0.000 0.764 651 A CB 0.249 19.225 19.000 -0.040 0.000 1.174 651 A HN 0.451 nan 8.150 nan 0.000 0.467 652 F N 0.403 120.381 119.950 0.046 0.000 2.181 652 F HA 0.353 4.877 4.527 -0.006 0.000 0.285 652 F C 1.348 177.166 175.800 0.030 0.000 1.134 652 F CA 0.054 58.078 58.000 0.040 0.000 1.139 652 F CB 0.439 39.461 39.000 0.036 0.000 1.614 652 F HN 0.629 nan 8.300 nan 0.000 0.519 653 Q N 1.250 121.207 119.800 0.261 0.000 2.311 653 Q HA 0.413 4.749 4.340 -0.006 0.000 0.272 653 Q C -1.135 174.925 176.000 0.100 0.000 1.012 653 Q CA -0.393 55.488 55.803 0.130 0.000 0.891 653 Q CB 0.709 29.498 28.738 0.085 0.000 1.201 653 Q HN 0.524 nan 8.270 nan 0.000 0.391 654 V N 0.734 120.688 119.914 0.067 0.000 2.960 654 V HA 0.396 4.512 4.120 -0.006 0.000 0.315 654 V C 0.629 176.740 176.094 0.029 0.000 1.087 654 V CA -0.551 61.778 62.300 0.048 0.000 0.982 654 V CB 1.764 33.614 31.823 0.044 0.000 1.039 654 V HN 0.873 nan 8.190 nan 0.000 0.437 655 S N 1.401 117.113 115.700 0.019 0.000 2.399 655 S HA 0.009 4.475 4.470 -0.006 0.000 0.231 655 S C 0.826 175.432 174.600 0.009 0.000 1.022 655 S CA 1.365 59.572 58.200 0.011 0.000 0.983 655 S CB -0.392 62.811 63.200 0.005 0.000 0.803 655 S HN 1.405 nan 8.310 nan 0.000 0.480 656 S N -1.023 114.683 115.700 0.010 0.000 2.615 656 S HA 0.475 4.941 4.470 -0.006 0.000 0.269 656 S C 0.011 174.616 174.600 0.008 0.000 1.161 656 S CA -1.033 57.171 58.200 0.007 0.000 0.817 656 S CB 1.291 64.493 63.200 0.003 0.000 1.131 656 S HN -0.028 nan 8.310 nan 0.000 0.467 657 K N -0.102 120.301 120.400 0.004 0.000 2.103 657 K HA -0.087 4.230 4.320 -0.006 0.000 0.207 657 K C 1.569 178.172 176.600 0.004 0.000 1.048 657 K CA 1.822 58.111 56.287 0.003 0.000 0.930 657 K CB -0.702 31.797 32.500 -0.000 0.000 0.716 657 K HN 0.525 nan 8.250 nan 0.000 0.444 658 I N 1.875 122.447 120.570 0.003 0.000 2.127 658 I HA -0.285 3.882 4.170 -0.006 0.000 0.241 658 I C 1.748 177.869 176.117 0.007 0.000 1.075 658 I CA 1.635 62.937 61.300 0.003 0.000 1.334 658 I CB -0.534 37.467 38.000 0.002 0.000 1.040 658 I HN 0.072 nan 8.210 nan 0.000 0.405 659 D N -0.165 120.240 120.400 0.008 0.000 2.123 659 D HA -0.183 4.454 4.640 -0.006 0.000 0.196 659 D C 2.413 178.723 176.300 0.017 0.000 0.992 659 D CA 1.592 55.599 54.000 0.013 0.000 0.833 659 D CB -0.467 40.342 40.800 0.014 0.000 0.954 659 D HN 0.244 nan 8.370 nan 0.000 0.455 660 S N -0.055 115.654 115.700 0.015 0.000 2.353 660 S HA -0.183 4.283 4.470 -0.006 0.000 0.222 660 S C 1.906 176.512 174.600 0.010 0.000 1.035 660 S CA 1.098 59.307 58.200 0.014 0.000 1.025 660 S CB -0.007 63.199 63.200 0.010 0.000 0.902 660 S HN 0.167 nan 8.310 nan 0.000 0.440 661 R N -0.083 120.421 120.500 0.007 0.000 2.105 661 R HA -0.066 4.271 4.340 -0.006 0.000 0.239 661 R C 2.438 178.744 176.300 0.010 0.000 1.135 661 R CA 1.749 57.852 56.100 0.005 0.000 0.967 661 R CB -1.057 29.245 30.300 0.003 0.000 0.861 661 R HN 0.415 nan 8.270 nan 0.000 0.442 662 T N 1.390 115.953 114.554 0.015 0.000 2.759 662 T HA -0.116 4.231 4.350 -0.006 0.000 0.269 662 T C 1.661 176.381 174.700 0.034 0.000 1.042 662 T CA 1.026 63.141 62.100 0.023 0.000 1.140 662 T CB -0.035 68.847 68.868 0.024 0.000 0.864 662 T HN 0.130 nan 8.240 nan 0.000 0.455 663 I N -0.061 120.529 120.570 0.034 0.000 2.927 663 I HA 0.222 4.388 4.170 -0.006 0.000 0.268 663 I C 1.376 177.504 176.117 0.018 0.000 1.153 663 I CA 1.037 62.361 61.300 0.041 0.000 1.459 663 I CB -0.188 37.842 38.000 0.051 0.000 1.149 663 I HN 0.231 nan 8.210 nan 0.000 0.443 664 L N 0.138 121.365 121.223 0.005 0.000 2.664 664 L HA 0.172 4.508 4.340 -0.006 0.000 0.233 664 L C -0.157 176.705 176.870 -0.013 0.000 1.113 664 L CA 0.037 54.869 54.840 -0.012 0.000 0.896 664 L CB 0.015 42.062 42.059 -0.020 0.000 1.163 664 L HN 0.089 nan 8.230 nan 0.000 0.497 665 D N 1.625 122.022 120.400 -0.004 0.000 2.723 665 D HA -0.228 4.409 4.640 -0.006 0.000 0.236 665 D C 0.170 176.464 176.300 -0.009 0.000 1.138 665 D CA 0.985 54.982 54.000 -0.005 0.000 0.676 665 D CB -0.775 40.021 40.800 -0.008 0.000 1.069 665 D HN 0.576 nan 8.370 nan 0.000 0.430 666 Q N -1.290 118.505 119.800 -0.008 0.000 2.686 666 Q HA 0.454 4.790 4.340 -0.006 0.000 0.266 666 Q C -0.597 175.399 176.000 -0.007 0.000 0.965 666 Q CA -0.350 55.447 55.803 -0.010 0.000 0.894 666 Q CB 0.764 29.491 28.738 -0.017 0.000 1.583 666 Q HN 0.131 nan 8.270 nan 0.000 0.405 667 G N -0.233 108.563 108.800 -0.006 0.000 2.562 667 G HA2 0.583 4.540 3.960 -0.006 0.000 0.275 667 G HA3 0.583 4.540 3.960 -0.006 0.000 0.275 667 G C 0.655 175.554 174.900 -0.002 0.000 1.196 667 G CA 0.446 45.544 45.100 -0.003 0.000 0.908 667 G HN 1.290 nan 8.290 nan 0.000 0.524 668 G N -0.812 107.990 108.800 0.003 0.000 3.465 668 G HA2 0.104 4.061 3.960 -0.006 0.000 0.196 668 G HA3 0.104 4.061 3.960 -0.006 0.000 0.196 668 G C 1.562 176.470 174.900 0.013 0.000 1.170 668 G CA 0.872 45.975 45.100 0.005 0.000 0.887 668 G HN 1.622 nan 8.290 nan 0.000 0.444 669 A N 1.425 124.253 122.820 0.012 0.000 2.131 669 A HA 0.083 4.400 4.320 -0.006 0.000 0.220 669 A C 1.999 179.603 177.584 0.034 0.000 1.158 669 A CA 2.373 54.424 52.037 0.023 0.000 0.665 669 A CB -0.469 18.544 19.000 0.022 0.000 0.795 669 A HN 0.826 nan 8.150 nan 0.000 0.460 670 E N -0.416 119.800 120.200 0.025 0.000 2.285 670 E HA -0.151 4.196 4.350 -0.006 0.000 0.194 670 E C 1.053 177.669 176.600 0.026 0.000 0.997 670 E CA 0.783 57.198 56.400 0.024 0.000 0.845 670 E CB -0.365 29.344 29.700 0.015 0.000 0.782 670 E HN 0.595 nan 8.360 nan 0.000 0.491 671 Q N 0.666 120.483 119.800 0.028 0.000 2.403 671 Q HA 0.231 4.568 4.340 -0.006 0.000 0.203 671 Q C 0.866 176.896 176.000 0.049 0.000 0.932 671 Q CA 0.004 55.826 55.803 0.032 0.000 0.945 671 Q CB 0.209 28.964 28.738 0.027 0.000 1.045 671 Q HN 0.362 nan 8.270 nan 0.000 0.511 672 L N 0.661 121.919 121.223 0.058 0.000 2.467 672 L HA 0.012 4.348 4.340 -0.006 0.000 0.270 672 L C 1.439 178.359 176.870 0.083 0.000 1.205 672 L CA -0.088 54.803 54.840 0.084 0.000 0.828 672 L CB 0.331 42.450 42.059 0.101 0.000 1.101 672 L HN 0.055 nan 8.230 nan 0.000 0.479 673 L N 1.601 122.888 121.223 0.107 0.000 2.591 673 L HA 0.218 4.554 4.340 -0.006 0.000 0.228 673 L C 1.081 177.984 176.870 0.056 0.000 1.133 673 L CA 0.335 55.228 54.840 0.089 0.000 0.880 673 L CB -0.769 41.359 42.059 0.115 0.000 1.033 673 L HN 0.970 nan 8.230 nan 0.000 0.450 674 G N -0.541 108.293 108.800 0.057 0.000 2.725 674 G HA2 -0.266 3.691 3.960 -0.006 0.000 0.220 674 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.220 674 G C -0.190 174.727 174.900 0.028 0.000 1.357 674 G CA -0.456 44.618 45.100 -0.043 0.000 0.866 674 G HN 0.385 nan 8.290 nan 0.000 0.548 675 H N -0.702 118.396 119.070 0.046 0.000 2.527 675 H HA -0.143 4.410 4.556 -0.006 0.000 0.321 675 H C 2.076 177.456 175.328 0.086 0.000 1.092 675 H CA 2.796 58.868 56.048 0.041 0.000 1.118 675 H CB -1.487 28.295 29.762 0.033 0.000 1.536 675 H HN 2.718 nan 8.280 nan 0.000 0.407 676 G N -0.215 108.677 108.800 0.153 0.000 2.176 676 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.253 676 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.253 676 G C 0.091 175.260 174.900 0.447 0.000 0.979 676 G CA 0.350 45.603 45.100 0.256 0.000 0.641 676 G HN 0.667 nan 8.290 nan 0.000 0.530 677 D N 1.321 121.945 120.400 0.372 0.000 2.383 677 D HA 0.530 5.167 4.640 -0.006 0.000 0.252 677 D C 0.907 177.387 176.300 0.299 0.000 1.166 677 D CA 0.512 54.711 54.000 0.332 0.000 0.879 677 D CB 0.170 41.137 40.800 0.279 0.000 1.164 677 D HN 0.714 nan 8.370 nan 0.000 0.462 678 M N 1.789 121.457 119.600 0.114 0.000 2.618 678 M HA 0.498 4.975 4.480 -0.006 0.000 0.281 678 M C -1.823 174.424 176.300 -0.089 0.000 1.267 678 M CA -1.019 54.228 55.300 -0.088 0.000 0.845 678 M CB 1.815 34.138 32.600 -0.462 0.000 1.732 678 M HN 0.098 nan 8.290 nan 0.000 0.461 679 L N 2.593 123.751 121.223 -0.108 0.000 2.319 679 L HA 0.500 4.837 4.340 -0.006 0.000 0.281 679 L C -1.695 175.159 176.870 -0.027 0.000 1.005 679 L CA -0.795 54.015 54.840 -0.051 0.000 0.828 679 L CB 1.644 43.678 42.059 -0.041 0.000 1.227 679 L HN 0.714 nan 8.230 nan 0.000 0.415 680 Y N 5.200 125.428 120.300 -0.120 0.000 2.335 680 Y HA 0.521 5.067 4.550 -0.006 0.000 0.339 680 Y C -1.160 174.701 175.900 -0.065 0.000 0.987 680 Y CA -1.054 56.984 58.100 -0.103 0.000 1.140 680 Y CB 1.472 39.880 38.460 -0.088 0.000 1.173 680 Y HN 0.453 nan 8.280 nan 0.000 0.486 681 L N 10.729 131.679 121.223 -0.455 0.000 2.356 681 L HA 0.597 4.934 4.340 -0.006 0.000 0.264 681 L C -2.633 173.919 176.870 -0.530 0.000 1.029 681 L CA -2.393 52.183 54.840 -0.441 0.000 0.897 681 L CB 0.875 42.813 42.059 -0.200 0.000 1.256 681 L HN 0.473 nan 8.230 nan 0.000 0.444 682 P HA 0.303 nan 4.420 nan 0.000 0.274 682 P C -2.726 174.458 177.300 -0.194 0.000 1.256 682 P CA -1.404 61.448 63.100 -0.413 0.000 0.795 682 P CB -0.213 31.275 31.700 -0.353 0.000 1.038 683 P HA 0.089 nan 4.420 nan 0.000 0.268 683 P C 0.587 177.856 177.300 -0.051 0.000 1.208 683 P CA 1.061 64.127 63.100 -0.055 0.000 0.777 683 P CB -0.190 31.499 31.700 -0.019 0.000 0.875 684 G N 1.013 109.789 108.800 -0.039 0.000 2.728 684 G HA2 -0.144 3.813 3.960 -0.006 0.000 0.294 684 G HA3 -0.144 3.813 3.960 -0.006 0.000 0.294 684 G C -0.121 174.755 174.900 -0.039 0.000 1.342 684 G CA -0.374 44.707 45.100 -0.032 0.000 0.866 684 G HN 0.657 nan 8.290 nan 0.000 0.534 685 T N 0.282 114.818 114.554 -0.030 0.000 2.640 685 T HA 0.583 4.930 4.350 -0.006 0.000 0.316 685 T C 1.039 175.715 174.700 -0.039 0.000 1.036 685 T CA 2.139 64.221 62.100 -0.030 0.000 1.009 685 T CB 0.295 69.151 68.868 -0.021 0.000 1.017 685 T HN 2.597 nan 8.240 nan 0.000 0.530 686 G N -0.003 108.775 108.800 -0.037 0.000 3.055 686 G HA2 -0.024 3.932 3.960 -0.006 0.000 0.685 686 G HA3 -0.024 3.932 3.960 -0.006 0.000 0.685 686 G C -0.954 173.915 174.900 -0.052 0.000 1.212 686 G CA -1.110 43.965 45.100 -0.041 0.000 0.822 686 G HN 0.715 nan 8.290 nan 0.000 0.610 687 L N 3.613 124.810 121.223 -0.043 0.000 2.426 687 L HA 0.372 4.709 4.340 -0.006 0.000 0.271 687 L C -0.845 175.989 176.870 -0.061 0.000 1.169 687 L CA -1.562 53.252 54.840 -0.044 0.000 0.836 687 L CB 0.398 42.440 42.059 -0.029 0.000 1.112 687 L HN 0.498 nan 8.230 nan 0.000 0.465 688 P HA 0.041 nan 4.420 nan 0.000 0.268 688 P C -0.812 176.458 177.300 -0.050 0.000 1.208 688 P CA -0.130 62.917 63.100 -0.088 0.000 0.777 688 P CB 0.799 32.456 31.700 -0.072 0.000 0.875 689 I N 2.024 122.578 120.570 -0.027 0.000 2.315 689 I HA 0.287 4.454 4.170 -0.006 0.000 0.291 689 I C 1.257 177.393 176.117 0.032 0.000 1.006 689 I CA -0.709 60.614 61.300 0.038 0.000 1.265 689 I CB 0.349 38.441 38.000 0.152 0.000 1.387 689 I HN 0.442 nan 8.210 nan 0.000 0.475 690 R N 5.438 125.926 120.500 -0.020 0.000 2.442 690 R HA 0.495 4.832 4.340 -0.006 0.000 0.291 690 R C -1.315 174.891 176.300 -0.157 0.000 1.069 690 R CA -0.101 55.951 56.100 -0.080 0.000 1.022 690 R CB 0.737 30.983 30.300 -0.090 0.000 0.976 690 R HN 0.457 nan 8.270 nan 0.000 0.443 691 V N 4.846 124.648 119.914 -0.187 0.000 2.686 691 V HA 0.223 4.339 4.120 -0.006 0.000 0.306 691 V C -0.771 175.210 176.094 -0.189 0.000 1.065 691 V CA -0.931 61.256 62.300 -0.189 0.000 0.894 691 V CB 1.889 33.673 31.823 -0.065 0.000 1.004 691 V HN 0.808 nan 8.190 nan 0.000 0.424 692 H N 3.207 122.348 119.070 0.120 0.000 2.872 692 H HA 0.330 4.883 4.556 -0.006 0.000 0.273 692 H C 0.799 176.203 175.328 0.126 0.000 1.205 692 H CA -0.053 56.078 56.048 0.138 0.000 1.342 692 H CB 1.100 30.947 29.762 0.143 0.000 1.469 692 H HN 0.852 nan 8.280 nan 0.000 0.487 693 G N 1.981 110.933 108.800 0.252 0.000 2.368 693 G HA2 0.196 4.152 3.960 -0.006 0.000 0.233 693 G HA3 0.196 4.152 3.960 -0.006 0.000 0.233 693 G C 0.328 175.316 174.900 0.146 0.000 1.267 693 G CA -0.101 45.121 45.100 0.205 0.000 0.873 693 G HN 0.742 nan 8.290 nan 0.000 0.539 694 A N 1.832 124.691 122.820 0.065 0.000 2.371 694 A HA 0.544 4.860 4.320 -0.006 0.000 0.257 694 A C -0.347 177.275 177.584 0.064 0.000 1.089 694 A CA -0.446 51.627 52.037 0.061 0.000 0.794 694 A CB 0.459 19.512 19.000 0.089 0.000 1.029 694 A HN 0.830 nan 8.150 nan 0.000 0.488 695 F N 2.874 122.818 119.950 -0.010 0.000 2.404 695 F HA 0.500 5.024 4.527 -0.006 0.000 0.345 695 F C -0.025 175.762 175.800 -0.023 0.000 1.110 695 F CA -0.449 57.535 58.000 -0.027 0.000 1.130 695 F CB 1.480 40.474 39.000 -0.009 0.000 1.129 695 F HN 0.454 nan 8.300 nan 0.000 0.500 696 V N 6.824 126.172 119.914 -0.943 0.000 2.482 696 V HA 0.546 4.663 4.120 -0.006 0.000 0.295 696 V C -0.619 174.926 176.094 -0.914 0.000 1.026 696 V CA -0.078 61.813 62.300 -0.681 0.000 0.856 696 V CB 1.186 32.724 31.823 -0.475 0.000 1.001 696 V HN 1.009 nan 8.190 nan 0.000 0.424 697 S N 3.491 118.796 115.700 -0.657 0.000 2.600 697 S HA 0.277 4.743 4.470 -0.006 0.000 0.265 697 S C 0.609 175.109 174.600 -0.167 0.000 1.325 697 S CA 0.033 58.026 58.200 -0.345 0.000 1.002 697 S CB 1.119 64.319 63.200 0.001 0.000 0.921 697 S HN 0.786 nan 8.310 nan 0.000 0.554 698 D N 0.637 120.986 120.400 -0.086 0.000 2.264 698 D HA -0.039 4.598 4.640 -0.006 0.000 0.208 698 D C 1.066 177.360 176.300 -0.010 0.000 0.966 698 D CA 0.959 54.927 54.000 -0.054 0.000 0.864 698 D CB -0.245 40.532 40.800 -0.037 0.000 0.933 698 D HN 0.559 nan 8.370 nan 0.000 0.499 699 D N 0.633 121.038 120.400 0.009 0.000 2.091 699 D HA -0.078 4.559 4.640 -0.006 0.000 0.199 699 D C 1.902 178.247 176.300 0.074 0.000 0.980 699 D CA 0.642 54.674 54.000 0.052 0.000 0.831 699 D CB -0.196 40.633 40.800 0.047 0.000 0.987 699 D HN 0.290 nan 8.370 nan 0.000 0.460 700 E N 0.241 120.472 120.200 0.051 0.000 2.130 700 E HA -0.142 4.205 4.350 -0.006 0.000 0.196 700 E C 2.172 178.807 176.600 0.058 0.000 0.998 700 E CA 0.705 57.154 56.400 0.081 0.000 0.806 700 E CB 0.137 29.896 29.700 0.098 0.000 0.738 700 E HN 0.075 nan 8.360 nan 0.000 0.459 701 V N 0.261 120.171 119.914 -0.006 0.000 2.283 701 V HA -0.239 3.878 4.120 -0.006 0.000 0.243 701 V C 2.189 178.216 176.094 -0.112 0.000 1.039 701 V CA 2.145 64.392 62.300 -0.089 0.000 1.016 701 V CB -0.559 31.167 31.823 -0.162 0.000 0.650 701 V HN 0.318 nan 8.190 nan 0.000 0.449 702 H N 0.298 119.284 119.070 -0.139 0.000 2.390 702 H HA -0.202 4.350 4.556 -0.006 0.000 0.298 702 H C 2.443 177.730 175.328 -0.068 0.000 1.106 702 H CA 2.314 58.293 56.048 -0.115 0.000 1.297 702 H CB -0.041 29.677 29.762 -0.075 0.000 1.375 702 H HN 0.219 nan 8.280 nan 0.000 0.509 703 R N -0.599 119.895 120.500 -0.010 0.000 2.070 703 R HA -0.097 4.240 4.340 -0.006 0.000 0.232 703 R C 2.355 178.618 176.300 -0.061 0.000 1.138 703 R CA 1.645 57.732 56.100 -0.021 0.000 0.936 703 R CB -0.281 30.055 30.300 0.059 0.000 0.839 703 R HN 0.232 nan 8.270 nan 0.000 0.429 704 V N 0.437 120.325 119.914 -0.043 0.000 2.568 704 V HA -0.211 3.906 4.120 -0.006 0.000 0.253 704 V C 2.256 178.329 176.094 -0.034 0.000 1.072 704 V CA 1.383 63.636 62.300 -0.079 0.000 1.084 704 V CB -0.338 31.356 31.823 -0.215 0.000 0.676 704 V HN 0.170 nan 8.190 nan 0.000 0.469 705 V N -0.245 119.608 119.914 -0.101 0.000 2.244 705 V HA -0.173 3.944 4.120 -0.006 0.000 0.244 705 V C 2.624 178.696 176.094 -0.036 0.000 1.042 705 V CA 1.820 64.076 62.300 -0.074 0.000 1.006 705 V CB -0.609 31.076 31.823 -0.229 0.000 0.641 705 V HN 0.500 nan 8.190 nan 0.000 0.446 706 E N 0.546 120.650 120.200 -0.159 0.000 2.130 706 E HA -0.238 4.108 4.350 -0.006 0.000 0.196 706 E C 2.327 178.900 176.600 -0.045 0.000 0.998 706 E CA 1.604 57.931 56.400 -0.121 0.000 0.806 706 E CB -0.673 28.916 29.700 -0.184 0.000 0.738 706 E HN 0.576 nan 8.360 nan 0.000 0.459 707 A N 0.114 122.899 122.820 -0.059 0.000 1.908 707 A HA -0.173 4.143 4.320 -0.006 0.000 0.218 707 A C 2.096 179.614 177.584 -0.111 0.000 1.181 707 A CA 1.379 53.354 52.037 -0.104 0.000 0.627 707 A CB -1.029 17.880 19.000 -0.151 0.000 0.818 707 A HN 0.358 nan 8.150 nan 0.000 0.445 708 W N -0.265 121.026 121.300 -0.015 0.000 2.453 708 W HA 0.028 4.684 4.660 -0.005 0.000 0.289 708 W C 2.252 178.783 176.519 0.019 0.000 1.215 708 W CA 1.025 58.389 57.345 0.030 0.000 1.297 708 W CB 0.129 29.629 29.460 0.066 0.000 1.113 708 W HN 0.198 nan 8.180 nan 0.000 0.551 709 K N 0.214 120.753 120.400 0.232 0.000 2.209 709 K HA -0.151 4.166 4.320 -0.006 0.000 0.204 709 K C 1.705 178.356 176.600 0.086 0.000 1.048 709 K CA 1.006 57.370 56.287 0.129 0.000 0.940 709 K CB -0.370 32.163 32.500 0.055 0.000 0.729 709 K HN 0.261 nan 8.250 nan 0.000 0.451 710 L N 0.210 121.470 121.223 0.062 0.000 2.068 710 L HA -0.091 4.245 4.340 -0.006 0.000 0.204 710 L C 2.068 178.962 176.870 0.041 0.000 1.076 710 L CA 1.009 55.864 54.840 0.025 0.000 0.753 710 L CB -0.259 41.794 42.059 -0.011 0.000 0.910 710 L HN 0.074 nan 8.230 nan 0.000 0.439 711 R N 0.355 120.891 120.500 0.060 0.000 2.377 711 R HA 0.054 4.390 4.340 -0.006 0.000 0.207 711 R C 0.305 176.696 176.300 0.151 0.000 1.075 711 R CA 0.512 56.661 56.100 0.083 0.000 1.035 711 R CB -0.231 30.084 30.300 0.025 0.000 0.857 711 R HN 0.427 nan 8.270 nan 0.000 0.475 712 G N -1.212 107.667 108.800 0.133 0.000 2.358 712 G HA2 0.381 4.337 3.960 -0.006 0.000 0.301 712 G HA3 0.381 4.337 3.960 -0.006 0.000 0.301 712 G C -1.690 173.238 174.900 0.045 0.000 1.539 712 G CA -0.447 44.704 45.100 0.084 0.000 0.893 712 G HN 0.148 nan 8.290 nan 0.000 0.636 713 A N 1.111 123.924 122.820 -0.011 0.000 2.264 713 A HA 0.938 5.255 4.320 -0.006 0.000 0.304 713 A C -2.059 175.450 177.584 -0.125 0.000 1.100 713 A CA -1.405 50.595 52.037 -0.062 0.000 0.839 713 A CB 0.552 19.505 19.000 -0.078 0.000 1.121 713 A HN 0.641 nan 8.150 nan 0.000 0.496 714 P HA 0.101 nan 4.420 nan 0.000 0.270 714 P C -1.176 175.827 177.300 -0.496 0.000 1.242 714 P CA 0.256 63.104 63.100 -0.421 0.000 0.768 714 P CB 0.654 31.910 31.700 -0.740 0.000 0.820 715 D N 3.836 124.081 120.400 -0.259 0.000 2.564 715 D HA 0.126 4.763 4.640 -0.006 0.000 0.226 715 D C -0.172 176.127 176.300 -0.002 0.000 1.149 715 D CA -0.560 53.355 54.000 -0.142 0.000 0.994 715 D CB -0.711 40.045 40.800 -0.073 0.000 1.029 715 D HN 0.262 nan 8.370 nan 0.000 0.517 716 Y N 1.118 121.383 120.300 -0.058 0.000 2.357 716 Y HA 0.258 4.805 4.550 -0.006 0.000 0.340 716 Y C 0.689 176.537 175.900 -0.087 0.000 1.260 716 Y CA -1.099 56.951 58.100 -0.083 0.000 1.425 716 Y CB 0.915 39.331 38.460 -0.075 0.000 1.326 716 Y HN 0.093 nan 8.280 nan 0.000 0.580 717 I N 1.082 121.675 120.570 0.037 0.000 2.833 717 I HA 0.055 4.222 4.170 -0.006 0.000 0.286 717 I C 0.967 177.026 176.117 -0.097 0.000 1.287 717 I CA -0.100 61.174 61.300 -0.044 0.000 1.046 717 I CB 0.786 38.712 38.000 -0.122 0.000 1.612 717 I HN 0.662 nan 8.210 nan 0.000 0.585 718 E N 1.792 121.974 120.200 -0.029 0.000 2.324 718 E HA -0.355 3.992 4.350 -0.006 0.000 0.205 718 E C 1.535 178.093 176.600 -0.070 0.000 1.031 718 E CA 1.873 58.243 56.400 -0.050 0.000 0.836 718 E CB 0.260 29.959 29.700 -0.002 0.000 0.742 718 E HN 0.673 nan 8.360 nan 0.000 0.491 719 D N 0.627 120.997 120.400 -0.050 0.000 2.116 719 D HA -0.222 4.415 4.640 -0.006 0.000 0.193 719 D C 1.966 178.233 176.300 -0.055 0.000 0.998 719 D CA 1.421 55.416 54.000 -0.008 0.000 0.836 719 D CB -0.384 40.452 40.800 0.061 0.000 0.951 719 D HN 0.442 nan 8.370 nan 0.000 0.449 720 I N -0.083 120.321 120.570 -0.278 0.000 2.151 720 I HA -0.272 3.895 4.170 -0.006 0.000 0.243 720 I C 1.965 177.959 176.117 -0.205 0.000 1.080 720 I CA 1.177 62.173 61.300 -0.507 0.000 1.339 720 I CB -0.024 37.354 38.000 -1.037 0.000 1.039 720 I HN 0.076 nan 8.210 nan 0.000 0.409 721 L N 0.697 121.812 121.223 -0.179 0.000 2.552 721 L HA 0.144 4.481 4.340 -0.006 0.000 0.227 721 L C 0.965 177.808 176.870 -0.045 0.000 1.146 721 L CA 0.046 54.822 54.840 -0.107 0.000 0.858 721 L CB -0.507 41.474 42.059 -0.129 0.000 0.969 721 L HN 0.302 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 4.317 4.320 -0.006 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 -0.000 0.000 0.831 722 A HN 0.000 nan 8.150 nan 0.000 0.486