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 2j6x_1_A DATA FIRST_RESID 5 DATA SEQUENCE DIEYNAPSEI KYIDVVNTYD LEEEASKVVP HGGFNYIAGA SGDEWTKRAN DATA SEQUENCE DRAWKHKLLY PRLAQDVEAP DTSTEILGHK IKAPFIMAPI AAHGLAHTTK DATA SEQUENCE EAGTARAVSE FGTIMSISAY SGATFEEISE GLNGGPRWFQ IYMAKDDQQN DATA SEQUENCE RDILDEAKSD GATAIILTAD STVSGNRDRD VKNKFVYPFG MPIVQRYLRG DATA SEQUENCE TAEGMSLNNI YGASKQKISP RDIEEIAAHS GLPVFVKGIQ HPEDADMAIK DATA SEQUENCE AGASGIWVSN HGARQLYEAP GSFDTLPAIA ERVNKRVPIV FDSGVRRGEH DATA SEQUENCE VAKALASGAD VVALGRPVLF GLALGGWQGA YSVLDYFQKD LTRVMQLTGS DATA SEQUENCE QNVEDLKGLD LFDNPYGYEY 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.282 176.300 -0.029 0.000 2.045 5 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 5 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 6 I N 1.752 122.291 120.570 -0.052 0.000 2.331 6 I HA 0.111 4.280 4.170 -0.000 0.000 0.292 6 I C 0.947 177.052 176.117 -0.020 0.000 0.998 6 I CA -0.671 60.596 61.300 -0.055 0.000 1.267 6 I CB 1.072 38.996 38.000 -0.126 0.000 1.386 6 I HN -0.049 nan 8.210 nan 0.000 0.476 7 E N 6.577 126.784 120.200 0.013 0.000 2.324 7 E HA 0.061 4.411 4.350 -0.000 0.000 0.271 7 E C -1.366 175.293 176.600 0.098 0.000 1.028 7 E CA -0.188 56.237 56.400 0.042 0.000 0.890 7 E CB 1.034 30.747 29.700 0.022 0.000 1.004 7 E HN 0.509 nan 8.360 nan 0.000 0.431 8 Y N 2.874 123.163 120.300 -0.019 0.000 2.329 8 Y HA 0.217 4.767 4.550 -0.000 0.000 0.328 8 Y C -0.834 175.113 175.900 0.078 0.000 0.992 8 Y CA -0.878 57.227 58.100 0.009 0.000 1.151 8 Y CB 1.420 39.829 38.460 -0.085 0.000 1.150 8 Y HN 0.414 nan 8.280 nan 0.000 0.450 9 N N 5.419 123.910 118.700 -0.349 0.000 2.955 9 N HA 0.387 5.127 4.740 -0.000 0.000 0.242 9 N C -0.522 174.815 175.510 -0.288 0.000 1.123 9 N CA -0.105 52.817 53.050 -0.214 0.000 0.949 9 N CB 1.191 39.595 38.487 -0.138 0.000 1.214 9 N HN 0.667 nan 8.380 nan 0.000 0.504 10 A N 2.858 125.614 122.820 -0.108 0.000 2.386 10 A HA 0.423 4.743 4.320 -0.000 0.000 0.248 10 A C -1.902 175.655 177.584 -0.044 0.000 1.082 10 A CA -0.904 51.145 52.037 0.021 0.000 0.789 10 A CB -0.066 19.086 19.000 0.254 0.000 1.025 10 A HN 0.300 nan 8.150 nan 0.000 0.490 11 P HA 0.144 nan 4.420 nan 0.000 0.272 11 P C 0.337 177.449 177.300 -0.314 0.000 1.223 11 P CA 0.135 63.194 63.100 -0.068 0.000 0.784 11 P CB 1.125 32.855 31.700 0.049 0.000 0.923 12 S N -1.274 114.276 115.700 -0.250 0.000 2.604 12 S HA 0.100 4.569 4.470 -0.000 0.000 0.235 12 S C 0.393 174.992 174.600 -0.001 0.000 1.043 12 S CA -0.335 57.658 58.200 -0.345 0.000 0.997 12 S CB -0.263 62.846 63.200 -0.153 0.000 0.956 12 S HN 0.393 nan 8.310 nan 0.000 0.535 13 E N 1.446 121.706 120.200 0.100 0.000 2.452 13 E HA 0.205 4.555 4.350 -0.000 0.000 0.261 13 E C -0.750 175.971 176.600 0.202 0.000 0.987 13 E CA 0.430 56.905 56.400 0.125 0.000 0.926 13 E CB 0.595 30.334 29.700 0.066 0.000 0.934 13 E HN 0.472 nan 8.360 nan 0.000 0.452 14 I N 3.726 124.334 120.570 0.063 0.000 2.378 14 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 14 I C -0.222 175.770 176.117 -0.209 0.000 0.992 14 I CA -0.417 60.827 61.300 -0.093 0.000 1.154 14 I CB 1.014 38.981 38.000 -0.055 0.000 1.315 14 I HN 0.487 nan 8.210 nan 0.000 0.448 15 K N 4.305 124.494 120.400 -0.352 0.000 2.675 15 K HA 0.366 4.686 4.320 -0.000 0.000 0.280 15 K C -1.831 174.521 176.600 -0.414 0.000 0.993 15 K CA -1.005 55.078 56.287 -0.341 0.000 0.863 15 K CB 0.771 33.194 32.500 -0.129 0.000 1.438 15 K HN 0.161 nan 8.250 nan 0.000 0.389 16 Y N 1.794 121.989 120.300 -0.176 0.000 2.379 16 Y HA 0.350 4.900 4.550 -0.000 0.000 0.337 16 Y C 0.861 176.720 175.900 -0.067 0.000 1.238 16 Y CA -0.161 57.866 58.100 -0.123 0.000 1.405 16 Y CB 0.624 39.027 38.460 -0.096 0.000 1.310 16 Y HN 0.533 nan 8.280 nan 0.000 0.569 17 I N -1.305 119.341 120.570 0.126 0.000 2.892 17 I HA 0.539 4.709 4.170 -0.000 0.000 0.306 17 I C -1.201 174.949 176.117 0.055 0.000 1.078 17 I CA -1.326 60.008 61.300 0.057 0.000 1.032 17 I CB 2.328 40.338 38.000 0.015 0.000 1.229 17 I HN 0.300 nan 8.210 nan 0.000 0.435 18 D N 4.073 124.485 120.400 0.020 0.000 2.312 18 D HA 0.340 4.980 4.640 -0.000 0.000 0.252 18 D C -0.457 175.823 176.300 -0.033 0.000 1.150 18 D CA -0.017 53.987 54.000 0.007 0.000 0.870 18 D CB 2.360 43.159 40.800 -0.001 0.000 1.153 18 D HN 0.275 nan 8.370 nan 0.000 0.457 19 V N 3.626 123.513 119.914 -0.045 0.000 2.293 19 V HA 0.043 4.163 4.120 -0.000 0.000 0.275 19 V C 1.392 177.391 176.094 -0.158 0.000 1.021 19 V CA -0.534 61.655 62.300 -0.185 0.000 0.815 19 V CB 1.461 33.093 31.823 -0.318 0.000 1.025 19 V HN 0.369 nan 8.190 nan 0.000 0.448 20 V N 4.263 124.091 119.914 -0.143 0.000 2.323 20 V HA -0.019 4.101 4.120 -0.000 0.000 0.244 20 V C 0.788 176.808 176.094 -0.123 0.000 1.041 20 V CA 1.913 64.171 62.300 -0.070 0.000 1.025 20 V CB -0.432 31.362 31.823 -0.049 0.000 0.656 20 V HN 1.103 nan 8.190 nan 0.000 0.451 21 N N -2.673 115.847 118.700 -0.301 0.000 2.823 21 N HA 0.162 4.902 4.740 -0.000 0.000 0.251 21 N C 0.279 175.503 175.510 -0.478 0.000 1.392 21 N CA 0.072 52.877 53.050 -0.408 0.000 0.864 21 N CB 1.142 39.608 38.487 -0.036 0.000 1.481 21 N HN -0.021 nan 8.380 nan 0.000 0.508 22 T N -3.614 110.622 114.554 -0.531 0.000 3.023 22 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 22 T C 0.963 175.539 174.700 -0.207 0.000 1.093 22 T CA 0.895 62.761 62.100 -0.391 0.000 1.129 22 T CB -0.704 67.932 68.868 -0.387 0.000 0.899 22 T HN 0.490 nan 8.240 nan 0.000 0.491 23 Y N 2.273 122.515 120.300 -0.097 0.000 2.181 23 Y HA -0.037 4.513 4.550 -0.000 0.000 0.288 23 Y C 2.381 178.228 175.900 -0.088 0.000 1.146 23 Y CA 1.279 59.353 58.100 -0.044 0.000 1.164 23 Y CB -0.531 37.914 38.460 -0.024 0.000 0.982 23 Y HN 0.209 nan 8.280 nan 0.000 0.515 24 D N -0.076 120.350 120.400 0.042 0.000 2.218 24 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 24 D C 2.032 178.269 176.300 -0.104 0.000 0.976 24 D CA 0.959 54.936 54.000 -0.038 0.000 0.853 24 D CB -0.355 40.413 40.800 -0.053 0.000 0.939 24 D HN 0.331 nan 8.370 nan 0.000 0.481 25 L N 0.487 121.635 121.223 -0.125 0.000 2.191 25 L HA -0.118 4.221 4.340 -0.000 0.000 0.212 25 L C 2.350 178.985 176.870 -0.392 0.000 1.103 25 L CA 0.872 55.623 54.840 -0.149 0.000 0.769 25 L CB -0.384 41.660 42.059 -0.025 0.000 0.908 25 L HN 0.052 nan 8.230 nan 0.000 0.438 26 E N 0.949 120.801 120.200 -0.580 0.000 2.028 26 E HA -0.292 4.058 4.350 -0.000 0.000 0.191 26 E C 2.121 178.481 176.600 -0.399 0.000 0.988 26 E CA 1.492 57.316 56.400 -0.960 0.000 0.799 26 E CB 0.012 29.377 29.700 -0.558 0.000 0.755 26 E HN 0.476 nan 8.360 nan 0.000 0.447 27 E N 0.229 120.291 120.200 -0.230 0.000 2.110 27 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 27 E C 1.959 178.427 176.600 -0.220 0.000 0.988 27 E CA 1.325 57.615 56.400 -0.184 0.000 0.804 27 E CB 0.049 29.685 29.700 -0.107 0.000 0.745 27 E HN 0.336 nan 8.360 nan 0.000 0.458 28 E N -0.184 119.902 120.200 -0.189 0.000 2.077 28 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 28 E C 1.976 178.482 176.600 -0.158 0.000 0.989 28 E CA 0.927 57.238 56.400 -0.148 0.000 0.800 28 E CB -0.099 29.540 29.700 -0.102 0.000 0.746 28 E HN 0.348 nan 8.360 nan 0.000 0.452 29 A N 1.273 123.992 122.820 -0.167 0.000 2.066 29 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 29 A C 2.255 179.634 177.584 -0.342 0.000 1.157 29 A CA 1.393 53.394 52.037 -0.059 0.000 0.670 29 A CB -0.426 18.717 19.000 0.238 0.000 0.804 29 A HN 0.305 nan 8.150 nan 0.000 0.453 30 S N 0.432 115.630 115.700 -0.837 0.000 2.399 30 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 30 S C 1.641 175.890 174.600 -0.584 0.000 1.022 30 S CA 1.445 58.819 58.200 -1.375 0.000 0.983 30 S CB -0.397 62.070 63.200 -1.221 0.000 0.803 30 S HN 0.621 nan 8.310 nan 0.000 0.480 31 K N 0.898 121.095 120.400 -0.338 0.000 2.432 31 K HA 0.097 4.417 4.320 -0.000 0.000 0.196 31 K C 1.725 178.251 176.600 -0.123 0.000 1.038 31 K CA 1.141 57.317 56.287 -0.186 0.000 0.986 31 K CB 0.015 32.433 32.500 -0.136 0.000 0.782 31 K HN 0.604 nan 8.250 nan 0.000 0.485 32 V N -3.468 116.379 119.914 -0.112 0.000 3.562 32 V HA 0.172 4.292 4.120 -0.000 0.000 0.270 32 V C 0.477 176.564 176.094 -0.011 0.000 1.418 32 V CA -0.508 61.766 62.300 -0.044 0.000 1.033 32 V CB 0.538 32.358 31.823 -0.006 0.000 0.820 32 V HN -0.203 nan 8.190 nan 0.000 0.441 33 V N 2.573 122.488 119.914 0.002 0.000 2.481 33 V HA 0.490 4.610 4.120 -0.000 0.000 0.286 33 V C -2.194 173.937 176.094 0.062 0.000 1.042 33 V CA -1.847 60.515 62.300 0.103 0.000 0.928 33 V CB 0.960 32.975 31.823 0.321 0.000 0.986 33 V HN 0.275 nan 8.190 nan 0.000 0.462 34 P HA -0.051 nan 4.420 nan 0.000 0.266 34 P C 0.926 178.340 177.300 0.190 0.000 1.186 34 P CA 0.306 63.417 63.100 0.019 0.000 0.767 34 P CB 0.336 31.915 31.700 -0.202 0.000 0.820 35 H N 2.630 121.765 119.070 0.107 0.000 2.290 35 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 35 H C 1.938 177.377 175.328 0.184 0.000 1.087 35 H CA 2.557 58.691 56.048 0.144 0.000 1.291 35 H CB -0.596 29.224 29.762 0.096 0.000 1.369 35 H HN 0.547 nan 8.280 nan 0.000 0.492 36 G N -0.587 108.363 108.800 0.250 0.000 2.418 36 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 36 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 36 G C 1.952 176.620 174.900 -0.388 0.000 1.158 36 G CA 0.726 45.895 45.100 0.116 0.000 0.771 36 G HN 0.552 nan 8.290 nan 0.000 0.545 37 G N 0.197 108.968 108.800 -0.048 0.000 2.403 37 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.216 37 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.216 37 G C 1.586 176.500 174.900 0.023 0.000 1.154 37 G CA 0.777 45.813 45.100 -0.107 0.000 0.784 37 G HN 0.359 nan 8.290 nan 0.000 0.538 38 F N 2.050 122.009 119.950 0.015 0.000 2.146 38 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 38 F C 2.333 178.120 175.800 -0.021 0.000 1.096 38 F CA 1.574 59.600 58.000 0.044 0.000 1.275 38 F CB -0.102 38.915 39.000 0.029 0.000 1.008 38 F HN 0.060 nan 8.300 nan 0.000 0.480 39 N N -0.787 117.814 118.700 -0.165 0.000 2.396 39 N HA -0.208 4.532 4.740 -0.000 0.000 0.180 39 N C 1.773 177.140 175.510 -0.239 0.000 1.028 39 N CA 1.030 53.928 53.050 -0.252 0.000 0.893 39 N CB -0.568 37.782 38.487 -0.228 0.000 0.967 39 N HN 0.450 nan 8.380 nan 0.000 0.440 40 Y N 1.867 121.906 120.300 -0.434 0.000 2.181 40 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 40 Y C 2.145 177.907 175.900 -0.231 0.000 1.146 40 Y CA 1.373 59.254 58.100 -0.365 0.000 1.164 40 Y CB -0.187 37.902 38.460 -0.620 0.000 0.982 40 Y HN -0.061 nan 8.280 nan 0.000 0.515 41 I N -0.401 120.087 120.570 -0.136 0.000 2.333 41 I HA -0.194 3.976 4.170 -0.000 0.000 0.246 41 I C 2.477 178.409 176.117 -0.308 0.000 1.106 41 I CA 1.119 62.294 61.300 -0.207 0.000 1.411 41 I CB -0.440 37.465 38.000 -0.159 0.000 1.082 41 I HN 0.299 nan 8.210 nan 0.000 0.420 42 A N 0.485 123.068 122.820 -0.395 0.000 2.081 42 A HA 0.254 4.574 4.320 -0.000 0.000 0.214 42 A C 1.512 179.004 177.584 -0.153 0.000 1.158 42 A CA 0.688 52.567 52.037 -0.263 0.000 0.724 42 A CB -0.825 17.877 19.000 -0.496 0.000 0.826 42 A HN 0.361 nan 8.150 nan 0.000 0.463 43 G N -1.474 107.216 108.800 -0.183 0.000 2.599 43 G HA2 0.564 4.524 3.960 -0.000 0.000 0.264 43 G HA3 0.564 4.524 3.960 -0.000 0.000 0.264 43 G C -0.112 174.723 174.900 -0.109 0.000 1.200 43 G CA 0.321 45.350 45.100 -0.117 0.000 0.896 43 G HN 0.929 nan 8.290 nan 0.000 0.536 44 A N -0.522 122.261 122.820 -0.062 0.000 2.583 44 A HA 0.827 5.147 4.320 -0.000 0.000 0.299 44 A C 0.096 177.661 177.584 -0.031 0.000 1.258 44 A CA -0.454 51.559 52.037 -0.039 0.000 0.682 44 A CB 0.549 19.556 19.000 0.012 0.000 1.332 44 A HN 0.878 nan 8.150 nan 0.000 0.485 45 S N -0.215 115.492 115.700 0.010 0.000 2.580 45 S HA 0.518 4.988 4.470 -0.000 0.000 0.274 45 S C 1.066 175.588 174.600 -0.129 0.000 1.329 45 S CA 0.493 58.679 58.200 -0.023 0.000 1.036 45 S CB 0.732 63.971 63.200 0.065 0.000 0.919 45 S HN 2.315 nan 8.310 nan 0.000 0.515 46 G N 2.751 111.343 108.800 -0.346 0.000 2.634 46 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.309 46 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.309 46 G C 0.586 175.264 174.900 -0.371 0.000 1.265 46 G CA 0.624 45.324 45.100 -0.666 0.000 0.998 46 G HN 0.683 nan 8.290 nan 0.000 0.551 47 D N 1.681 121.853 120.400 -0.379 0.000 2.271 47 D HA -0.052 4.588 4.640 -0.000 0.000 0.207 47 D C 1.530 177.918 176.300 0.146 0.000 0.983 47 D CA 1.609 55.622 54.000 0.021 0.000 0.878 47 D CB -0.240 40.733 40.800 0.288 0.000 0.920 47 D HN 0.724 nan 8.370 nan 0.000 0.479 48 E N -3.002 117.317 120.200 0.198 0.000 2.957 48 E HA -0.250 4.100 4.350 -0.000 0.000 0.287 48 E C 0.537 177.298 176.600 0.269 0.000 0.976 48 E CA 0.448 56.974 56.400 0.210 0.000 0.907 48 E CB -2.124 27.633 29.700 0.095 0.000 1.456 48 E HN 0.514 nan 8.360 nan 0.000 0.421 49 W N 0.758 122.218 121.300 0.268 0.000 2.402 49 W HA -0.096 4.564 4.660 0.000 0.000 0.286 49 W C 2.214 178.765 176.519 0.053 0.000 1.221 49 W CA 1.913 59.344 57.345 0.143 0.000 1.257 49 W CB 0.066 29.608 29.460 0.137 0.000 1.120 49 W HN 0.020 nan 8.180 nan 0.000 0.551 50 T N 0.191 114.897 114.554 0.253 0.000 2.985 50 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 50 T C 1.722 176.392 174.700 -0.050 0.000 1.076 50 T CA 1.443 63.570 62.100 0.044 0.000 1.135 50 T CB -0.189 68.758 68.868 0.133 0.000 0.890 50 T HN 0.146 nan 8.240 nan 0.000 0.480 51 K N 1.133 121.541 120.400 0.012 0.000 2.057 51 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 51 K C 2.454 179.009 176.600 -0.073 0.000 1.050 51 K CA 1.020 57.301 56.287 -0.010 0.000 0.935 51 K CB -0.025 32.491 32.500 0.027 0.000 0.715 51 K HN 0.100 nan 8.250 nan 0.000 0.439 52 R N -0.011 120.400 120.500 -0.147 0.000 2.096 52 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 52 R C 2.126 178.207 176.300 -0.365 0.000 1.127 52 R CA 1.294 57.248 56.100 -0.243 0.000 0.968 52 R CB -0.261 29.854 30.300 -0.308 0.000 0.861 52 R HN 0.294 nan 8.270 nan 0.000 0.440 53 A N 1.071 123.574 122.820 -0.528 0.000 1.933 53 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 53 A C 1.694 179.101 177.584 -0.296 0.000 1.175 53 A CA 1.609 53.329 52.037 -0.529 0.000 0.628 53 A CB -0.515 18.076 19.000 -0.682 0.000 0.814 53 A HN 0.366 nan 8.150 nan 0.000 0.444 54 N N 0.089 118.675 118.700 -0.189 0.000 2.166 54 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 54 N C 1.435 176.875 175.510 -0.117 0.000 1.019 54 N CA 1.680 54.660 53.050 -0.116 0.000 0.856 54 N CB -0.412 38.066 38.487 -0.015 0.000 0.993 54 N HN 0.634 nan 8.380 nan 0.000 0.426 55 D N 0.309 120.689 120.400 -0.033 0.000 2.137 55 D HA 0.043 4.683 4.640 -0.000 0.000 0.202 55 D C 1.685 178.016 176.300 0.051 0.000 0.970 55 D CA 0.839 54.919 54.000 0.132 0.000 0.837 55 D CB 0.197 41.091 40.800 0.155 0.000 0.981 55 D HN 0.105 nan 8.370 nan 0.000 0.475 56 R N -0.164 120.243 120.500 -0.154 0.000 2.236 56 R HA 0.201 4.541 4.340 -0.000 0.000 0.208 56 R C 2.119 178.227 176.300 -0.319 0.000 1.036 56 R CA 0.631 56.632 56.100 -0.165 0.000 1.001 56 R CB -0.008 30.119 30.300 -0.288 0.000 0.896 56 R HN 0.106 nan 8.270 nan 0.000 0.464 57 A N 0.478 122.999 122.820 -0.498 0.000 2.024 57 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 57 A C 1.390 178.738 177.584 -0.393 0.000 1.164 57 A CA 0.909 52.523 52.037 -0.705 0.000 0.643 57 A CB -0.735 18.030 19.000 -0.392 0.000 0.806 57 A HN 0.465 nan 8.150 nan 0.000 0.451 58 W N 0.250 121.421 121.300 -0.214 0.000 2.392 58 W HA -0.056 4.604 4.660 0.000 0.000 0.279 58 W C 1.786 178.286 176.519 -0.031 0.000 1.225 58 W CA 0.911 58.080 57.345 -0.293 0.000 1.233 58 W CB 0.167 29.320 29.460 -0.512 0.000 1.122 58 W HN 0.110 nan 8.180 nan 0.000 0.561 59 K N -0.238 120.292 120.400 0.217 0.000 2.487 59 K HA 0.016 4.336 4.320 -0.000 0.000 0.192 59 K C 0.984 177.808 176.600 0.373 0.000 1.027 59 K CA 0.737 57.190 56.287 0.276 0.000 1.054 59 K CB -0.529 32.152 32.500 0.301 0.000 0.824 59 K HN 0.507 nan 8.250 nan 0.000 0.510 60 H N 0.230 119.463 119.070 0.271 0.000 2.470 60 H HA 0.079 4.635 4.556 -0.000 0.000 0.289 60 H C 0.024 175.491 175.328 0.232 0.000 1.033 60 H CA 0.473 56.654 56.048 0.222 0.000 1.331 60 H CB 0.512 30.367 29.762 0.155 0.000 1.414 60 H HN -0.187 nan 8.280 nan 0.000 0.545 61 K N 1.481 122.139 120.400 0.430 0.000 2.545 61 K HA 0.357 4.677 4.320 -0.000 0.000 0.252 61 K C -1.157 175.634 176.600 0.318 0.000 0.948 61 K CA -0.205 56.298 56.287 0.361 0.000 0.827 61 K CB 2.577 35.345 32.500 0.447 0.000 1.128 61 K HN 0.072 nan 8.250 nan 0.000 0.429 62 L N 3.329 124.710 121.223 0.263 0.000 2.334 62 L HA 0.544 4.884 4.340 -0.000 0.000 0.273 62 L C 0.215 177.117 176.870 0.053 0.000 1.013 62 L CA -1.213 53.721 54.840 0.158 0.000 0.816 62 L CB 1.231 43.366 42.059 0.127 0.000 1.278 62 L HN 0.303 nan 8.230 nan 0.000 0.431 63 L N 1.500 122.737 121.223 0.022 0.000 2.417 63 L HA 0.262 4.602 4.340 -0.000 0.000 0.268 63 L C -0.914 175.926 176.870 -0.050 0.000 1.158 63 L CA -0.244 54.615 54.840 0.031 0.000 0.819 63 L CB 0.425 42.514 42.059 0.050 0.000 1.112 63 L HN 0.375 nan 8.230 nan 0.000 0.458 64 Y N 2.223 122.569 120.300 0.077 0.000 2.320 64 Y HA 0.313 4.863 4.550 -0.000 0.000 0.334 64 Y C -1.795 174.120 175.900 0.024 0.000 1.055 64 Y CA -2.356 55.771 58.100 0.047 0.000 1.143 64 Y CB 0.703 39.208 38.460 0.075 0.000 1.193 64 Y HN 0.383 nan 8.280 nan 0.000 0.477 65 P HA 0.242 nan 4.420 nan 0.000 0.271 65 P C -0.717 176.641 177.300 0.097 0.000 1.216 65 P CA -0.305 62.852 63.100 0.095 0.000 0.776 65 P CB 0.810 32.541 31.700 0.052 0.000 0.881 66 R N 2.050 122.586 120.500 0.060 0.000 2.628 66 R HA 0.595 4.935 4.340 -0.000 0.000 0.288 66 R C -0.518 175.795 176.300 0.021 0.000 0.980 66 R CA -0.781 55.341 56.100 0.036 0.000 0.891 66 R CB 1.500 31.819 30.300 0.033 0.000 1.188 66 R HN 0.491 nan 8.270 nan 0.000 0.450 67 L N 0.891 122.121 121.223 0.012 0.000 2.342 67 L HA 0.561 4.900 4.340 -0.000 0.000 0.271 67 L C 0.585 177.457 176.870 0.004 0.000 1.008 67 L CA -1.131 53.714 54.840 0.008 0.000 0.818 67 L CB 1.798 43.861 42.059 0.007 0.000 1.296 67 L HN 0.854 nan 8.230 nan 0.000 0.427 68 A N 1.729 124.551 122.820 0.003 0.000 2.640 68 A HA -0.179 4.140 4.320 -0.000 0.000 0.300 68 A C 1.090 178.675 177.584 0.002 0.000 1.499 68 A CA 0.691 52.729 52.037 0.002 0.000 0.759 68 A CB -1.222 17.778 19.000 0.001 0.000 1.048 68 A HN 0.788 nan 8.150 nan 0.000 0.450 69 Q N -0.273 119.530 119.800 0.004 0.000 2.360 69 Q HA 0.082 4.422 4.340 -0.000 0.000 0.202 69 Q C 0.467 176.470 176.000 0.004 0.000 0.915 69 Q CA 0.677 56.483 55.803 0.005 0.000 0.943 69 Q CB 0.141 28.884 28.738 0.008 0.000 1.064 69 Q HN 0.825 nan 8.270 nan 0.000 0.511 70 D N 0.067 120.469 120.400 0.003 0.000 2.772 70 D HA -0.154 4.486 4.640 -0.000 0.000 0.233 70 D C -1.005 175.297 176.300 0.003 0.000 1.143 70 D CA 0.369 54.370 54.000 0.003 0.000 0.700 70 D CB -1.008 39.794 40.800 0.002 0.000 1.076 70 D HN 0.150 nan 8.370 nan 0.000 0.430 71 V N 0.354 120.270 119.914 0.004 0.000 2.483 71 V HA 0.736 4.856 4.120 -0.000 0.000 0.295 71 V C -0.377 175.718 176.094 0.002 0.000 1.035 71 V CA -0.217 62.085 62.300 0.004 0.000 0.896 71 V CB 1.938 33.765 31.823 0.006 0.000 0.986 71 V HN 0.237 nan 8.190 nan 0.000 0.447 72 E N 5.334 125.535 120.200 0.001 0.000 2.363 72 E HA 0.607 4.957 4.350 -0.000 0.000 0.281 72 E C -0.466 176.134 176.600 -0.001 0.000 0.953 72 E CA -0.267 56.133 56.400 -0.001 0.000 0.778 72 E CB 1.947 31.646 29.700 -0.001 0.000 1.220 72 E HN 2.084 nan 8.360 nan 0.000 0.431 73 A N 3.102 125.921 122.820 -0.002 0.000 2.183 73 A HA -0.108 4.212 4.320 -0.000 0.000 0.278 73 A C -2.442 175.141 177.584 -0.002 0.000 1.404 73 A CA 0.334 52.369 52.037 -0.003 0.000 0.737 73 A CB -1.737 17.261 19.000 -0.004 0.000 1.172 73 A HN 0.397 nan 8.150 nan 0.000 0.338 74 P HA 0.314 nan 4.420 nan 0.000 0.268 74 P C -0.216 177.083 177.300 -0.001 0.000 1.205 74 P CA 0.079 63.179 63.100 0.001 0.000 0.771 74 P CB 0.563 32.265 31.700 0.003 0.000 0.858 75 D N 1.110 121.508 120.400 -0.002 0.000 2.373 75 D HA 0.123 4.763 4.640 -0.000 0.000 0.227 75 D C 0.873 177.167 176.300 -0.009 0.000 1.091 75 D CA -0.260 53.734 54.000 -0.008 0.000 0.840 75 D CB 0.573 41.367 40.800 -0.010 0.000 1.060 75 D HN 0.269 nan 8.370 nan 0.000 0.502 76 T N -0.206 114.339 114.554 -0.015 0.000 3.100 76 T HA 0.040 4.390 4.350 -0.000 0.000 0.253 76 T C 0.976 175.646 174.700 -0.050 0.000 1.118 76 T CA -0.142 61.947 62.100 -0.019 0.000 1.058 76 T CB -0.274 68.592 68.868 -0.003 0.000 0.953 76 T HN 0.294 nan 8.240 nan 0.000 0.515 77 S N 0.727 116.395 115.700 -0.053 0.000 2.568 77 S HA 0.472 4.942 4.470 -0.000 0.000 0.282 77 S C 0.030 174.605 174.600 -0.042 0.000 1.338 77 S CA -0.404 57.758 58.200 -0.064 0.000 1.045 77 S CB 1.027 64.193 63.200 -0.057 0.000 0.873 77 S HN 0.451 nan 8.310 nan 0.000 0.516 78 T N 0.437 114.966 114.554 -0.043 0.000 2.647 78 T HA 0.526 4.876 4.350 -0.000 0.000 0.295 78 T C -2.082 172.621 174.700 0.005 0.000 1.126 78 T CA -0.705 61.387 62.100 -0.015 0.000 1.040 78 T CB 1.679 70.540 68.868 -0.013 0.000 1.472 78 T HN 0.861 nan 8.240 nan 0.000 0.500 79 E N 0.844 121.064 120.200 0.033 0.000 2.290 79 E HA 0.641 4.991 4.350 -0.000 0.000 0.274 79 E C -1.727 174.938 176.600 0.108 0.000 0.889 79 E CA -0.599 55.841 56.400 0.067 0.000 0.760 79 E CB 1.771 31.503 29.700 0.053 0.000 1.206 79 E HN 0.551 nan 8.360 nan 0.000 0.419 80 I N 5.737 126.414 120.570 0.178 0.000 2.499 80 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 80 I C -0.410 175.935 176.117 0.381 0.000 1.048 80 I CA -0.625 60.836 61.300 0.268 0.000 1.062 80 I CB 0.893 39.075 38.000 0.303 0.000 1.238 80 I HN 0.819 nan 8.210 nan 0.000 0.426 81 L N 8.140 129.539 121.223 0.295 0.000 3.833 81 L HA -0.283 4.057 4.340 -0.000 0.000 0.447 81 L C 1.158 178.103 176.870 0.125 0.000 1.213 81 L CA 0.860 55.842 54.840 0.238 0.000 0.801 81 L CB -1.989 40.275 42.059 0.342 0.000 1.676 81 L HN 1.139 nan 8.230 nan 0.000 0.883 82 G N -1.770 107.068 108.800 0.064 0.000 2.184 82 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 82 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 82 G C 0.268 175.107 174.900 -0.102 0.000 0.975 82 G CA 0.426 45.502 45.100 -0.041 0.000 0.642 82 G HN 0.628 nan 8.290 nan 0.000 0.536 83 H N 1.144 120.292 119.070 0.131 0.000 2.723 83 H HA 0.294 4.850 4.556 -0.000 0.000 0.294 83 H C 0.277 175.629 175.328 0.041 0.000 1.079 83 H CA -0.140 55.962 56.048 0.090 0.000 1.411 83 H CB 0.954 30.777 29.762 0.103 0.000 1.439 83 H HN 0.022 nan 8.280 nan 0.000 0.474 84 K N 4.860 125.329 120.400 0.115 0.000 2.316 84 K HA 0.222 4.542 4.320 -0.000 0.000 0.289 84 K C 0.520 177.132 176.600 0.021 0.000 1.070 84 K CA -0.225 56.092 56.287 0.050 0.000 0.928 84 K CB 0.362 32.875 32.500 0.022 0.000 1.039 84 K HN 0.617 nan 8.250 nan 0.000 0.480 85 I N -0.584 119.977 120.570 -0.015 0.000 2.689 85 I HA 0.373 4.543 4.170 -0.000 0.000 0.299 85 I C 0.839 176.887 176.117 -0.116 0.000 1.059 85 I CA -0.933 60.326 61.300 -0.068 0.000 1.055 85 I CB 1.966 39.914 38.000 -0.086 0.000 1.243 85 I HN 0.095 nan 8.210 nan 0.000 0.425 86 K N 2.834 123.127 120.400 -0.179 0.000 2.283 86 K HA 0.248 4.568 4.320 -0.000 0.000 0.202 86 K C 0.422 176.897 176.600 -0.207 0.000 1.048 86 K CA 0.756 56.890 56.287 -0.255 0.000 0.948 86 K CB -0.039 32.130 32.500 -0.553 0.000 0.742 86 K HN 0.830 nan 8.250 nan 0.000 0.458 87 A N 1.064 123.733 122.820 -0.251 0.000 2.606 87 A HA 0.400 4.720 4.320 -0.000 0.000 0.293 87 A C -2.693 174.588 177.584 -0.504 0.000 1.082 87 A CA -1.103 50.689 52.037 -0.408 0.000 0.685 87 A CB 1.627 20.216 19.000 -0.684 0.000 1.284 87 A HN -0.173 nan 8.150 nan 0.000 0.408 88 P HA 0.328 nan 4.420 nan 0.000 0.226 88 P C -1.088 176.161 177.300 -0.086 0.000 1.758 88 P CA 0.330 63.336 63.100 -0.156 0.000 0.896 88 P CB -1.217 30.467 31.700 -0.028 0.000 1.784 89 F N 0.156 120.062 119.950 -0.073 0.000 2.599 89 F HA 0.740 5.267 4.527 -0.000 0.000 0.311 89 F C -0.416 175.271 175.800 -0.189 0.000 1.076 89 F CA -2.155 55.746 58.000 -0.166 0.000 0.937 89 F CB 1.009 39.849 39.000 -0.268 0.000 1.282 89 F HN -0.125 nan 8.300 nan 0.000 0.460 90 I N -0.167 120.411 120.570 0.014 0.000 3.206 90 I HA 0.725 4.895 4.170 -0.000 0.000 0.313 90 I C -1.089 174.995 176.117 -0.055 0.000 1.103 90 I CA -1.481 59.766 61.300 -0.089 0.000 0.985 90 I CB 2.146 39.986 38.000 -0.266 0.000 1.240 90 I HN 0.725 nan 8.210 nan 0.000 0.464 91 M N 3.273 122.837 119.600 -0.059 0.000 2.120 91 M HA 0.586 5.066 4.480 -0.000 0.000 0.354 91 M C -0.061 176.273 176.300 0.055 0.000 1.287 91 M CA -0.147 55.139 55.300 -0.023 0.000 1.103 91 M CB 0.557 33.152 32.600 -0.009 0.000 1.623 91 M HN 0.777 nan 8.290 nan 0.000 0.471 92 A N 7.448 130.314 122.820 0.077 0.000 2.425 92 A HA 0.600 4.920 4.320 -0.000 0.000 0.242 92 A C -2.411 175.199 177.584 0.044 0.000 1.077 92 A CA -1.017 51.114 52.037 0.157 0.000 0.781 92 A CB -0.815 18.247 19.000 0.102 0.000 1.020 92 A HN 0.679 nan 8.150 nan 0.000 0.494 93 P HA 0.549 nan 4.420 nan 0.000 0.286 93 P C -0.925 176.343 177.300 -0.054 0.000 1.269 93 P CA 0.293 63.350 63.100 -0.071 0.000 0.787 93 P CB 0.682 32.272 31.700 -0.183 0.000 0.920 94 I N 1.727 122.341 120.570 0.074 0.000 2.692 94 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 94 I C 0.487 176.755 176.117 0.252 0.000 1.200 94 I CA -0.899 60.467 61.300 0.111 0.000 1.036 94 I CB 2.466 40.474 38.000 0.013 0.000 1.258 94 I HN 0.225 nan 8.210 nan 0.000 0.421 95 A N 3.843 126.801 122.820 0.230 0.000 2.348 95 A HA 0.573 4.893 4.320 -0.000 0.000 0.224 95 A C 1.118 178.898 177.584 0.327 0.000 1.227 95 A CA 0.642 52.819 52.037 0.234 0.000 0.885 95 A CB 0.189 19.302 19.000 0.189 0.000 0.933 95 A HN 0.725 nan 8.150 nan 0.000 0.506 96 A N -0.719 122.342 122.820 0.401 0.000 2.827 96 A HA 0.337 4.657 4.320 -0.000 0.000 0.300 96 A C 0.774 178.618 177.584 0.433 0.000 1.237 96 A CA -0.312 52.028 52.037 0.504 0.000 0.964 96 A CB -0.944 18.380 19.000 0.540 0.000 1.143 96 A HN 0.599 nan 8.150 nan 0.000 0.554 97 H N -0.457 118.736 119.070 0.204 0.000 2.491 97 H HA -0.104 4.452 4.556 -0.000 0.000 0.290 97 H C 2.154 177.589 175.328 0.178 0.000 1.050 97 H CA 0.875 57.018 56.048 0.158 0.000 1.309 97 H CB 0.324 30.146 29.762 0.100 0.000 1.392 97 H HN 0.613 nan 8.280 nan 0.000 0.554 98 G N 0.830 109.802 108.800 0.286 0.000 2.559 98 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 98 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 98 G C 1.668 176.794 174.900 0.378 0.000 1.126 98 G CA 0.046 45.216 45.100 0.117 0.000 0.778 98 G HN 0.263 nan 8.290 nan 0.000 0.543 99 L N 0.010 121.461 121.223 0.380 0.000 2.240 99 L HA 0.098 4.438 4.340 -0.000 0.000 0.211 99 L C 3.144 180.315 176.870 0.502 0.000 1.106 99 L CA 0.841 55.903 54.840 0.370 0.000 0.793 99 L CB -0.166 42.030 42.059 0.227 0.000 0.927 99 L HN 0.298 nan 8.230 nan 0.000 0.446 100 A N -2.205 120.839 122.820 0.372 0.000 1.984 100 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 100 A C 0.871 178.676 177.584 0.368 0.000 1.173 100 A CA 0.672 52.913 52.037 0.341 0.000 0.673 100 A CB 0.041 19.189 19.000 0.246 0.000 0.830 100 A HN 0.389 nan 8.150 nan 0.000 0.453 101 H N -1.720 117.484 119.070 0.222 0.000 3.079 101 H HA 0.166 4.722 4.556 -0.000 0.000 0.356 101 H C 0.794 176.200 175.328 0.130 0.000 1.221 101 H CA 0.448 56.593 56.048 0.162 0.000 1.185 101 H CB 1.526 31.369 29.762 0.135 0.000 1.882 101 H HN 0.188 nan 8.280 nan 0.000 0.543 102 T N -0.724 113.686 114.554 -0.242 0.000 2.881 102 T HA -0.163 4.187 4.350 -0.000 0.000 0.270 102 T C 1.652 176.365 174.700 0.021 0.000 1.068 102 T CA 1.666 63.709 62.100 -0.095 0.000 1.131 102 T CB -0.506 68.278 68.868 -0.141 0.000 0.871 102 T HN 0.618 nan 8.240 nan 0.000 0.479 103 T N -0.953 113.745 114.554 0.239 0.000 3.118 103 T HA 0.197 4.547 4.350 -0.000 0.000 0.260 103 T C 0.887 175.663 174.700 0.127 0.000 1.139 103 T CA -0.055 62.173 62.100 0.213 0.000 1.085 103 T CB -0.404 68.647 68.868 0.304 0.000 0.934 103 T HN 0.612 nan 8.240 nan 0.000 0.518 104 K N 0.494 120.978 120.400 0.140 0.000 1.939 104 K HA -0.289 4.031 4.320 -0.000 0.000 0.165 104 K C 0.913 177.557 176.600 0.073 0.000 1.508 104 K CA 1.760 58.099 56.287 0.088 0.000 0.525 104 K CB -1.113 31.353 32.500 -0.057 0.000 0.615 104 K HN 0.289 nan 8.250 nan 0.000 0.888 105 E N 0.545 120.690 120.200 -0.092 0.000 2.347 105 E HA -0.027 4.323 4.350 -0.000 0.000 0.196 105 E C 1.770 178.274 176.600 -0.159 0.000 1.008 105 E CA 1.184 57.386 56.400 -0.330 0.000 0.852 105 E CB -0.062 29.366 29.700 -0.455 0.000 0.783 105 E HN 0.506 nan 8.360 nan 0.000 0.505 106 A N 0.601 123.371 122.820 -0.083 0.000 1.969 106 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 106 A C 2.360 179.931 177.584 -0.021 0.000 1.169 106 A CA 1.531 53.527 52.037 -0.069 0.000 0.635 106 A CB -0.971 17.988 19.000 -0.067 0.000 0.810 106 A HN 0.359 nan 8.150 nan 0.000 0.445 107 G N -1.046 107.783 108.800 0.048 0.000 2.402 107 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.216 107 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.216 107 G C 1.551 176.541 174.900 0.151 0.000 1.162 107 G CA 1.575 46.746 45.100 0.118 0.000 0.777 107 G HN 0.425 nan 8.290 nan 0.000 0.539 108 T N 1.626 116.261 114.554 0.134 0.000 2.821 108 T HA 0.082 4.432 4.350 -0.000 0.000 0.267 108 T C 2.807 177.569 174.700 0.103 0.000 1.046 108 T CA 1.325 63.519 62.100 0.158 0.000 1.139 108 T CB -0.285 68.739 68.868 0.260 0.000 0.871 108 T HN 0.350 nan 8.240 nan 0.000 0.454 109 A N 1.884 124.720 122.820 0.027 0.000 1.902 109 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 109 A C 2.281 179.867 177.584 0.004 0.000 1.181 109 A CA 1.893 53.926 52.037 -0.006 0.000 0.623 109 A CB -0.589 18.375 19.000 -0.059 0.000 0.818 109 A HN 0.457 nan 8.150 nan 0.000 0.443 110 R N -0.198 120.286 120.500 -0.028 0.000 2.073 110 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 110 R C 2.255 178.588 176.300 0.055 0.000 1.134 110 R CA 1.726 57.756 56.100 -0.116 0.000 0.952 110 R CB -0.537 29.547 30.300 -0.360 0.000 0.850 110 R HN 0.380 nan 8.270 nan 0.000 0.433 111 A N 0.310 123.306 122.820 0.293 0.000 1.908 111 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 111 A C 2.303 180.137 177.584 0.416 0.000 1.181 111 A CA 1.874 54.235 52.037 0.540 0.000 0.627 111 A CB -0.643 18.633 19.000 0.460 0.000 0.818 111 A HN 0.258 nan 8.150 nan 0.000 0.445 112 V N 0.660 120.716 119.914 0.237 0.000 2.379 112 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 112 V C 2.994 179.211 176.094 0.206 0.000 1.044 112 V CA 2.277 64.693 62.300 0.193 0.000 1.036 112 V CB -0.708 31.165 31.823 0.084 0.000 0.664 112 V HN 0.832 nan 8.190 nan 0.000 0.453 113 S N -0.396 115.383 115.700 0.132 0.000 2.387 113 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 113 S C 1.809 176.483 174.600 0.123 0.000 1.026 113 S CA 1.046 59.297 58.200 0.085 0.000 0.972 113 S CB -0.357 62.853 63.200 0.017 0.000 0.814 113 S HN 0.618 nan 8.310 nan 0.000 0.477 114 E N 0.779 121.090 120.200 0.185 0.000 2.077 114 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 114 E C 1.733 178.577 176.600 0.408 0.000 0.989 114 E CA 1.077 57.631 56.400 0.257 0.000 0.800 114 E CB -0.466 29.418 29.700 0.308 0.000 0.746 114 E HN 0.713 nan 8.360 nan 0.000 0.452 115 F N 0.938 121.113 119.950 0.375 0.000 2.171 115 F HA -0.044 4.483 4.527 -0.000 0.000 0.300 115 F C 1.321 177.184 175.800 0.104 0.000 1.090 115 F CA 1.889 60.023 58.000 0.223 0.000 1.293 115 F CB 0.126 39.136 39.000 0.018 0.000 1.013 115 F HN 0.145 nan 8.300 nan 0.000 0.486 116 G N 0.779 109.616 108.800 0.060 0.000 2.226 116 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.176 116 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.176 116 G C 0.152 175.057 174.900 0.009 0.000 1.042 116 G CA 0.235 45.293 45.100 -0.069 0.000 0.732 116 G HN 0.683 nan 8.290 nan 0.000 0.494 117 T N -0.984 113.670 114.554 0.167 0.000 2.676 117 T HA 0.749 5.099 4.350 -0.000 0.000 0.269 117 T C 0.089 174.736 174.700 -0.088 0.000 0.952 117 T CA -0.611 61.516 62.100 0.046 0.000 1.040 117 T CB 1.028 69.955 68.868 0.097 0.000 1.352 117 T HN 0.484 nan 8.240 nan 0.000 0.554 118 I N 2.405 122.828 120.570 -0.246 0.000 2.342 118 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 118 I C -0.125 175.804 176.117 -0.314 0.000 1.010 118 I CA -0.525 60.508 61.300 -0.445 0.000 1.308 118 I CB 1.401 38.829 38.000 -0.953 0.000 1.400 118 I HN 0.479 nan 8.210 nan 0.000 0.488 119 M N 6.026 125.485 119.600 -0.235 0.000 2.157 119 M HA 0.318 4.798 4.480 -0.000 0.000 0.354 119 M C -0.624 175.606 176.300 -0.117 0.000 1.170 119 M CA 0.156 55.383 55.300 -0.122 0.000 1.060 119 M CB 1.039 33.601 32.600 -0.064 0.000 1.615 119 M HN 0.406 nan 8.290 nan 0.000 0.460 120 S N 6.121 121.789 115.700 -0.054 0.000 2.422 120 S HA 0.574 5.044 4.470 -0.000 0.000 0.298 120 S C -0.483 174.059 174.600 -0.098 0.000 1.118 120 S CA -0.671 57.530 58.200 0.001 0.000 1.083 120 S CB 0.208 63.469 63.200 0.102 0.000 0.971 120 S HN 0.572 nan 8.310 nan 0.000 0.478 121 I N 3.139 123.564 120.570 -0.241 0.000 2.312 121 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 121 I C 0.843 176.652 176.117 -0.514 0.000 1.008 121 I CA -0.339 60.691 61.300 -0.450 0.000 1.226 121 I CB 0.906 38.415 38.000 -0.819 0.000 1.371 121 I HN 0.529 nan 8.210 nan 0.000 0.468 122 S N 4.840 120.371 115.700 -0.280 0.000 2.516 122 S HA 0.242 4.712 4.470 -0.000 0.000 0.282 122 S C 1.477 175.925 174.600 -0.253 0.000 1.286 122 S CA 0.011 58.105 58.200 -0.177 0.000 1.066 122 S CB 0.891 64.093 63.200 0.003 0.000 0.884 122 S HN 0.734 nan 8.310 nan 0.000 0.491 123 A N 4.729 127.367 122.820 -0.304 0.000 2.139 123 A HA -0.055 4.265 4.320 -0.000 0.000 0.221 123 A C 0.880 178.156 177.584 -0.514 0.000 1.159 123 A CA 1.360 53.160 52.037 -0.395 0.000 0.662 123 A CB -0.685 17.972 19.000 -0.571 0.000 0.796 123 A HN 0.978 nan 8.150 nan 0.000 0.463 124 Y N -0.175 120.157 120.300 0.053 0.000 2.607 124 Y HA 0.306 4.856 4.550 -0.000 0.000 0.266 124 Y C 1.004 176.946 175.900 0.070 0.000 1.178 124 Y CA -0.530 57.613 58.100 0.071 0.000 1.226 124 Y CB -0.458 38.042 38.460 0.067 0.000 1.144 124 Y HN 0.031 nan 8.280 nan 0.000 0.528 125 S N 0.864 116.630 115.700 0.109 0.000 2.561 125 S HA -0.014 4.455 4.470 -0.000 0.000 0.294 125 S C 1.668 176.348 174.600 0.133 0.000 1.294 125 S CA 0.624 58.877 58.200 0.088 0.000 1.055 125 S CB 0.837 64.025 63.200 -0.021 0.000 0.819 125 S HN 0.740 nan 8.310 nan 0.000 0.503 126 G N 1.518 110.415 108.800 0.161 0.000 2.448 126 G HA2 0.227 4.187 3.960 -0.000 0.000 0.218 126 G HA3 0.227 4.187 3.960 -0.000 0.000 0.218 126 G C 0.450 175.349 174.900 -0.001 0.000 1.135 126 G CA 0.456 45.631 45.100 0.125 0.000 0.784 126 G HN 0.935 nan 8.290 nan 0.000 0.543 127 A N -0.127 122.680 122.820 -0.022 0.000 2.371 127 A HA 0.583 4.902 4.320 -0.000 0.000 0.257 127 A C 0.503 178.096 177.584 0.016 0.000 1.089 127 A CA -0.095 51.919 52.037 -0.038 0.000 0.794 127 A CB 0.353 19.314 19.000 -0.065 0.000 1.029 127 A HN 0.091 nan 8.150 nan 0.000 0.488 128 T N 1.039 115.601 114.554 0.014 0.000 2.919 128 T HA 0.206 4.556 4.350 -0.000 0.000 0.302 128 T C 0.249 175.000 174.700 0.085 0.000 1.031 128 T CA 0.325 62.460 62.100 0.059 0.000 1.127 128 T CB -0.197 68.689 68.868 0.030 0.000 0.952 128 T HN 0.455 nan 8.240 nan 0.000 0.540 129 F N 3.344 123.320 119.950 0.043 0.000 2.818 129 F HA 0.236 4.763 4.527 -0.000 0.000 0.303 129 F C 0.976 176.804 175.800 0.046 0.000 1.250 129 F CA 0.024 58.063 58.000 0.065 0.000 1.409 129 F CB -0.114 38.971 39.000 0.142 0.000 1.183 129 F HN 0.605 nan 8.300 nan 0.000 0.534 130 E N -0.676 119.441 120.200 -0.139 0.000 2.441 130 E HA 0.031 4.381 4.350 -0.000 0.000 0.207 130 E C 1.716 178.194 176.600 -0.203 0.000 0.803 130 E CA 0.302 56.593 56.400 -0.181 0.000 1.240 130 E CB 0.052 29.726 29.700 -0.043 0.000 1.233 130 E HN 0.433 nan 8.360 nan 0.000 0.590 131 E N 0.853 120.969 120.200 -0.140 0.000 2.051 131 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 131 E C 1.828 178.319 176.600 -0.182 0.000 0.991 131 E CA 1.187 57.511 56.400 -0.127 0.000 0.799 131 E CB -0.075 29.578 29.700 -0.079 0.000 0.748 131 E HN 0.202 nan 8.360 nan 0.000 0.449 132 I N 0.574 121.008 120.570 -0.227 0.000 2.226 132 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 132 I C 2.617 178.518 176.117 -0.360 0.000 1.100 132 I CA 0.800 61.951 61.300 -0.248 0.000 1.374 132 I CB -0.252 37.654 38.000 -0.155 0.000 1.057 132 I HN 0.076 nan 8.210 nan 0.000 0.413 133 S N 0.169 115.471 115.700 -0.664 0.000 2.368 133 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 133 S C 2.077 176.510 174.600 -0.279 0.000 1.030 133 S CA 1.575 59.420 58.200 -0.593 0.000 0.999 133 S CB -0.275 62.441 63.200 -0.807 0.000 0.844 133 S HN 0.401 nan 8.310 nan 0.000 0.459 134 E N 0.085 120.140 120.200 -0.242 0.000 2.077 134 E HA -0.115 4.234 4.350 -0.000 0.000 0.193 134 E C 2.101 178.602 176.600 -0.165 0.000 0.989 134 E CA 1.137 57.437 56.400 -0.167 0.000 0.800 134 E CB -0.639 28.976 29.700 -0.142 0.000 0.746 134 E HN 0.612 nan 8.360 nan 0.000 0.452 135 G N 1.424 110.120 108.800 -0.173 0.000 2.446 135 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 135 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 135 G C 1.673 176.486 174.900 -0.145 0.000 1.168 135 G CA 0.685 45.684 45.100 -0.168 0.000 0.771 135 G HN 0.217 nan 8.290 nan 0.000 0.551 136 L N -0.178 120.974 121.223 -0.119 0.000 2.141 136 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 136 L C 1.434 178.268 176.870 -0.060 0.000 1.094 136 L CA 0.688 55.488 54.840 -0.067 0.000 0.763 136 L CB -0.471 41.571 42.059 -0.029 0.000 0.908 136 L HN 0.337 nan 8.230 nan 0.000 0.437 137 N N 0.163 118.815 118.700 -0.080 0.000 2.714 137 N HA -0.224 4.516 4.740 -0.000 0.000 0.252 137 N C 0.713 176.207 175.510 -0.027 0.000 1.014 137 N CA 0.969 53.980 53.050 -0.065 0.000 0.735 137 N CB -1.031 37.403 38.487 -0.088 0.000 0.924 137 N HN 0.576 nan 8.380 nan 0.000 0.540 138 G N -2.666 106.133 108.800 -0.003 0.000 2.225 138 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.254 138 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.254 138 G C 0.725 175.653 174.900 0.046 0.000 0.988 138 G CA 0.504 45.622 45.100 0.030 0.000 0.625 138 G HN 1.175 nan 8.290 nan 0.000 0.527 139 G N 1.320 110.137 108.800 0.029 0.000 2.559 139 G HA2 0.458 4.418 3.960 -0.000 0.000 0.235 139 G HA3 0.458 4.418 3.960 -0.000 0.000 0.235 139 G C -1.297 173.628 174.900 0.043 0.000 1.266 139 G CA 0.184 45.301 45.100 0.028 0.000 0.847 139 G HN 0.381 nan 8.290 nan 0.000 0.583 140 P HA 0.160 nan 4.420 nan 0.000 0.268 140 P C -0.440 176.807 177.300 -0.089 0.000 1.205 140 P CA 0.112 63.194 63.100 -0.029 0.000 0.771 140 P CB 0.847 32.437 31.700 -0.184 0.000 0.858 141 R N 2.667 123.177 120.500 0.017 0.000 2.651 141 R HA 0.465 4.805 4.340 -0.000 0.000 0.278 141 R C -1.705 174.781 176.300 0.309 0.000 1.010 141 R CA -0.524 55.620 56.100 0.072 0.000 0.896 141 R CB 0.707 31.125 30.300 0.196 0.000 1.211 141 R HN 0.304 nan 8.270 nan 0.000 0.456 142 W N 2.104 123.453 121.300 0.081 0.000 2.639 142 W HA 0.552 5.212 4.660 -0.000 0.000 0.347 142 W C -0.709 175.883 176.519 0.120 0.000 1.067 142 W CA -1.368 56.062 57.345 0.142 0.000 1.218 142 W CB 0.844 30.373 29.460 0.115 0.000 1.393 142 W HN 0.411 nan 8.180 nan 0.000 0.557 143 F N 1.878 121.953 119.950 0.208 0.000 2.467 143 F HA 0.237 4.764 4.527 -0.000 0.000 0.336 143 F C 0.507 176.312 175.800 0.007 0.000 1.123 143 F CA -0.814 57.221 58.000 0.058 0.000 0.964 143 F CB 1.528 40.518 39.000 -0.016 0.000 1.136 143 F HN 0.031 nan 8.300 nan 0.000 0.447 144 Q N 6.193 125.996 119.800 0.006 0.000 2.257 144 Q HA 0.546 4.885 4.340 -0.000 0.000 0.255 144 Q C -1.053 174.918 176.000 -0.048 0.000 0.920 144 Q CA -0.531 55.226 55.803 -0.076 0.000 0.927 144 Q CB 1.599 30.220 28.738 -0.194 0.000 1.229 144 Q HN 0.830 nan 8.270 nan 0.000 0.433 145 I N 0.304 120.845 120.570 -0.048 0.000 2.785 145 I HA 0.498 4.668 4.170 -0.000 0.000 0.302 145 I C -1.363 174.709 176.117 -0.074 0.000 1.069 145 I CA -1.139 60.188 61.300 0.044 0.000 1.045 145 I CB 1.596 39.646 38.000 0.083 0.000 1.236 145 I HN 0.341 nan 8.210 nan 0.000 0.429 146 Y N 3.283 123.764 120.300 0.301 0.000 2.320 146 Y HA 0.515 5.065 4.550 -0.000 0.000 0.324 146 Y C 0.443 176.411 175.900 0.115 0.000 1.190 146 Y CA -0.795 57.374 58.100 0.116 0.000 1.215 146 Y CB 1.295 39.727 38.460 -0.046 0.000 1.221 146 Y HN 0.570 nan 8.280 nan 0.000 0.486 147 M N 2.864 122.602 119.600 0.229 0.000 2.269 147 M HA 0.352 4.832 4.480 -0.000 0.000 0.350 147 M C -0.259 176.114 176.300 0.122 0.000 1.429 147 M CA 0.015 55.397 55.300 0.137 0.000 1.063 147 M CB -0.295 32.363 32.600 0.096 0.000 1.841 147 M HN 0.699 nan 8.290 nan 0.000 0.455 148 A N 5.234 128.112 122.820 0.097 0.000 2.282 148 A HA 0.443 4.762 4.320 -0.000 0.000 0.319 148 A C 0.689 178.296 177.584 0.038 0.000 1.121 148 A CA -0.638 51.442 52.037 0.072 0.000 0.836 148 A CB 0.698 19.751 19.000 0.089 0.000 1.146 148 A HN 0.947 nan 8.150 nan 0.000 0.494 149 K N 0.081 120.496 120.400 0.025 0.000 2.211 149 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 149 K C -0.142 176.464 176.600 0.011 0.000 1.050 149 K CA 0.870 57.166 56.287 0.014 0.000 0.945 149 K CB 0.131 32.636 32.500 0.008 0.000 0.732 149 K HN 0.699 nan 8.250 nan 0.000 0.451 150 D N 1.073 121.482 120.400 0.015 0.000 2.313 150 D HA 0.004 4.644 4.640 -0.000 0.000 0.239 150 D C 0.059 176.355 176.300 -0.006 0.000 1.142 150 D CA -0.109 53.896 54.000 0.008 0.000 0.847 150 D CB 1.257 42.068 40.800 0.018 0.000 1.082 150 D HN -0.046 nan 8.370 nan 0.000 0.480 151 D N 2.524 122.912 120.400 -0.020 0.000 2.117 151 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 151 D C 1.549 177.803 176.300 -0.076 0.000 0.987 151 D CA 1.051 55.023 54.000 -0.047 0.000 0.829 151 D CB 0.217 40.990 40.800 -0.045 0.000 0.961 151 D HN 0.435 nan 8.370 nan 0.000 0.460 152 Q N 0.839 120.607 119.800 -0.052 0.000 2.124 152 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 152 Q C 1.984 177.948 176.000 -0.059 0.000 0.977 152 Q CA 1.368 57.136 55.803 -0.059 0.000 0.850 152 Q CB -0.261 28.464 28.738 -0.021 0.000 0.901 152 Q HN 0.367 nan 8.270 nan 0.000 0.429 153 Q N -0.606 119.183 119.800 -0.020 0.000 2.084 153 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 153 Q C 1.417 177.390 176.000 -0.046 0.000 0.978 153 Q CA 1.542 57.350 55.803 0.009 0.000 0.844 153 Q CB -0.035 28.735 28.738 0.054 0.000 0.898 153 Q HN 0.431 nan 8.270 nan 0.000 0.426 154 N N 0.357 119.019 118.700 -0.062 0.000 2.142 154 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 154 N C 1.711 177.105 175.510 -0.194 0.000 1.023 154 N CA 1.165 54.160 53.050 -0.091 0.000 0.852 154 N CB -0.206 38.237 38.487 -0.074 0.000 0.998 154 N HN 0.265 nan 8.380 nan 0.000 0.424 155 R N 0.665 120.991 120.500 -0.289 0.000 2.066 155 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 155 R C 1.381 177.521 176.300 -0.267 0.000 1.131 155 R CA 1.162 56.967 56.100 -0.493 0.000 0.955 155 R CB -0.172 29.796 30.300 -0.552 0.000 0.851 155 R HN 0.181 nan 8.270 nan 0.000 0.432 156 D N 0.642 120.880 120.400 -0.270 0.000 2.123 156 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 156 D C 1.862 177.753 176.300 -0.681 0.000 0.992 156 D CA 1.163 54.891 54.000 -0.453 0.000 0.833 156 D CB -0.099 40.417 40.800 -0.475 0.000 0.954 156 D HN 0.217 nan 8.370 nan 0.000 0.455 157 I N 0.181 120.468 120.570 -0.472 0.000 2.353 157 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 157 I C 2.327 178.271 176.117 -0.289 0.000 1.119 157 I CA 0.396 61.475 61.300 -0.368 0.000 1.417 157 I CB 0.035 37.944 38.000 -0.152 0.000 1.078 157 I HN -0.028 nan 8.210 nan 0.000 0.421 158 L N 0.224 121.329 121.223 -0.198 0.000 2.017 158 L HA -0.250 4.089 4.340 -0.000 0.000 0.208 158 L C 2.171 178.944 176.870 -0.161 0.000 1.073 158 L CA 1.323 56.088 54.840 -0.125 0.000 0.745 158 L CB -0.694 41.377 42.059 0.021 0.000 0.894 158 L HN 0.246 nan 8.230 nan 0.000 0.432 159 D N -0.208 120.111 120.400 -0.135 0.000 2.104 159 D HA -0.247 4.393 4.640 -0.000 0.000 0.194 159 D C 2.010 178.154 176.300 -0.260 0.000 0.994 159 D CA 1.366 55.272 54.000 -0.157 0.000 0.830 159 D CB -0.109 40.620 40.800 -0.119 0.000 0.959 159 D HN 0.263 nan 8.370 nan 0.000 0.452 160 E N 0.791 120.777 120.200 -0.356 0.000 2.085 160 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 160 E C 1.841 178.091 176.600 -0.583 0.000 0.994 160 E CA 1.595 57.770 56.400 -0.376 0.000 0.801 160 E CB -0.289 29.205 29.700 -0.342 0.000 0.743 160 E HN 0.197 nan 8.360 nan 0.000 0.453 161 A N 0.879 123.262 122.820 -0.728 0.000 1.855 161 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 161 A C 2.219 179.374 177.584 -0.715 0.000 1.191 161 A CA 1.802 53.108 52.037 -1.218 0.000 0.613 161 A CB -0.630 17.833 19.000 -0.895 0.000 0.829 161 A HN 0.241 nan 8.150 nan 0.000 0.442 162 K N -0.395 119.770 120.400 -0.392 0.000 2.063 162 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 162 K C 2.333 178.811 176.600 -0.202 0.000 1.048 162 K CA 1.564 57.717 56.287 -0.223 0.000 0.928 162 K CB -0.238 32.167 32.500 -0.158 0.000 0.713 162 K HN 0.431 nan 8.250 nan 0.000 0.442 163 S N 0.845 116.406 115.700 -0.232 0.000 2.442 163 S HA -0.117 4.353 4.470 -0.000 0.000 0.236 163 S C 0.718 175.200 174.600 -0.197 0.000 1.007 163 S CA 1.404 59.501 58.200 -0.171 0.000 0.965 163 S CB -0.124 62.986 63.200 -0.150 0.000 0.773 163 S HN 0.281 nan 8.310 nan 0.000 0.504 164 D N 0.162 120.320 120.400 -0.403 0.000 2.336 164 D HA 0.322 4.962 4.640 -0.000 0.000 0.228 164 D C 1.270 177.466 176.300 -0.173 0.000 1.120 164 D CA 0.704 54.344 54.000 -0.601 0.000 0.839 164 D CB -0.040 39.904 40.800 -1.426 0.000 0.932 164 D HN 0.496 nan 8.370 nan 0.000 0.509 165 G N 0.358 109.128 108.800 -0.051 0.000 2.176 165 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 165 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 165 G C 0.648 175.631 174.900 0.138 0.000 0.979 165 G CA 0.055 45.210 45.100 0.093 0.000 0.641 165 G HN 0.608 nan 8.290 nan 0.000 0.530 166 A N -0.120 122.747 122.820 0.079 0.000 2.540 166 A HA 0.585 4.905 4.320 -0.000 0.000 0.239 166 A C 1.303 179.014 177.584 0.213 0.000 1.061 166 A CA 1.701 53.867 52.037 0.214 0.000 0.758 166 A CB 0.318 19.390 19.000 0.119 0.000 0.991 166 A HN 0.745 nan 8.150 nan 0.000 0.502 167 T N 0.781 115.559 114.554 0.373 0.000 3.010 167 T HA 0.520 4.870 4.350 -0.000 0.000 0.257 167 T C 0.446 175.274 174.700 0.214 0.000 1.020 167 T CA 0.843 63.164 62.100 0.368 0.000 0.938 167 T CB 0.096 69.319 68.868 0.591 0.000 1.049 167 T HN 1.231 nan 8.240 nan 0.000 0.522 168 A N 0.920 123.758 122.820 0.030 0.000 2.609 168 A HA 0.752 5.072 4.320 -0.000 0.000 0.291 168 A C -1.877 175.674 177.584 -0.054 0.000 1.096 168 A CA -0.704 51.179 52.037 -0.257 0.000 0.684 168 A CB 1.182 19.645 19.000 -0.897 0.000 1.282 168 A HN 0.136 nan 8.150 nan 0.000 0.412 169 I N 1.103 121.660 120.570 -0.022 0.000 2.433 169 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 169 I C -0.749 175.425 176.117 0.095 0.000 1.001 169 I CA -0.378 60.959 61.300 0.062 0.000 1.119 169 I CB 1.236 39.256 38.000 0.033 0.000 1.289 169 I HN 0.495 nan 8.210 nan 0.000 0.438 170 I N 6.452 127.071 120.570 0.082 0.000 2.307 170 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 170 I C -0.260 175.831 176.117 -0.043 0.000 1.021 170 I CA -0.644 60.666 61.300 0.017 0.000 1.224 170 I CB 1.461 39.355 38.000 -0.176 0.000 1.376 170 I HN 0.307 nan 8.210 nan 0.000 0.470 171 L N 7.161 128.382 121.223 -0.005 0.000 2.261 171 L HA 0.417 4.756 4.340 -0.000 0.000 0.289 171 L C -0.019 176.829 176.870 -0.038 0.000 1.059 171 L CA 0.471 55.303 54.840 -0.014 0.000 0.816 171 L CB 0.901 42.979 42.059 0.032 0.000 1.191 171 L HN 0.503 nan 8.230 nan 0.000 0.431 172 T N 5.210 119.710 114.554 -0.089 0.000 2.743 172 T HA 0.549 4.899 4.350 -0.000 0.000 0.293 172 T C 0.745 175.541 174.700 0.161 0.000 0.945 172 T CA 0.202 62.285 62.100 -0.029 0.000 1.030 172 T CB 1.355 70.151 68.868 -0.120 0.000 0.912 172 T HN 0.741 nan 8.240 nan 0.000 0.483 173 A N 2.478 125.384 122.820 0.143 0.000 2.551 173 A HA 0.236 4.556 4.320 -0.000 0.000 0.252 173 A C 1.220 178.875 177.584 0.119 0.000 1.199 173 A CA -0.420 51.700 52.037 0.138 0.000 0.972 173 A CB 0.229 19.285 19.000 0.094 0.000 1.153 173 A HN 0.727 nan 8.150 nan 0.000 0.559 174 D N -0.964 119.519 120.400 0.137 0.000 2.370 174 D HA 0.198 4.838 4.640 -0.000 0.000 0.230 174 D C 0.426 176.742 176.300 0.027 0.000 1.143 174 D CA 0.499 54.551 54.000 0.088 0.000 0.834 174 D CB 0.160 41.025 40.800 0.108 0.000 0.944 174 D HN 0.017 nan 8.370 nan 0.000 0.504 175 S N -0.685 115.048 115.700 0.055 0.000 3.021 175 S HA 0.062 4.532 4.470 -0.000 0.000 0.252 175 S C 1.347 175.935 174.600 -0.020 0.000 0.996 175 S CA 0.109 58.299 58.200 -0.016 0.000 1.084 175 S CB -0.073 63.226 63.200 0.164 0.000 1.021 175 S HN 0.389 nan 8.310 nan 0.000 0.566 176 T N -0.175 114.371 114.554 -0.014 0.000 2.881 176 T HA 0.031 4.381 4.350 -0.000 0.000 0.270 176 T C 0.798 175.479 174.700 -0.032 0.000 1.068 176 T CA 1.246 63.337 62.100 -0.015 0.000 1.131 176 T CB -0.487 68.379 68.868 -0.003 0.000 0.871 176 T HN 0.412 nan 8.240 nan 0.000 0.479 177 V N -2.480 117.394 119.914 -0.067 0.000 3.130 177 V HA 0.764 4.884 4.120 -0.000 0.000 0.310 177 V C -0.007 175.936 176.094 -0.252 0.000 1.158 177 V CA -1.430 60.815 62.300 -0.092 0.000 1.029 177 V CB 1.599 33.377 31.823 -0.076 0.000 1.057 177 V HN 0.147 nan 8.190 nan 0.000 0.436 178 S N 0.923 116.403 115.700 -0.366 0.000 2.579 178 S HA 0.539 5.009 4.470 -0.000 0.000 0.275 178 S C 0.670 175.026 174.600 -0.407 0.000 1.345 178 S CA 0.375 58.157 58.200 -0.697 0.000 1.031 178 S CB 0.445 63.284 63.200 -0.601 0.000 0.892 178 S HN 1.765 nan 8.310 nan 0.000 0.529 179 G N 2.393 110.937 108.800 -0.426 0.000 2.634 179 G HA2 0.186 4.146 3.960 -0.000 0.000 0.255 179 G HA3 0.186 4.146 3.960 -0.000 0.000 0.255 179 G C -0.094 174.697 174.900 -0.183 0.000 1.205 179 G CA -0.741 44.214 45.100 -0.241 0.000 0.884 179 G HN 0.880 nan 8.290 nan 0.000 0.549 180 N N 0.340 118.969 118.700 -0.118 0.000 2.719 180 N HA 0.105 4.845 4.740 -0.000 0.000 0.243 180 N C -0.472 174.974 175.510 -0.107 0.000 1.104 180 N CA -0.324 52.663 53.050 -0.105 0.000 0.981 180 N CB 0.860 39.289 38.487 -0.098 0.000 1.290 180 N HN 0.339 nan 8.380 nan 0.000 0.513 181 R N 1.345 121.792 120.500 -0.089 0.000 2.391 181 R HA 0.160 4.500 4.340 -0.000 0.000 0.310 181 R C -0.106 176.171 176.300 -0.038 0.000 1.174 181 R CA -0.552 55.503 56.100 -0.075 0.000 1.118 181 R CB 0.610 30.859 30.300 -0.085 0.000 1.134 181 R HN 0.313 nan 8.270 nan 0.000 0.524 182 D N 1.936 122.306 120.400 -0.051 0.000 2.149 182 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 182 D C 1.518 177.825 176.300 0.013 0.000 0.990 182 D CA 1.419 55.403 54.000 -0.026 0.000 0.839 182 D CB 0.251 41.024 40.800 -0.045 0.000 0.948 182 D HN 0.367 nan 8.370 nan 0.000 0.460 183 R N 0.507 121.013 120.500 0.010 0.000 2.073 183 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 183 R C 1.543 177.891 176.300 0.080 0.000 1.134 183 R CA 1.277 57.399 56.100 0.036 0.000 0.952 183 R CB -0.327 29.970 30.300 -0.005 0.000 0.850 183 R HN 0.238 nan 8.270 nan 0.000 0.433 184 D N 0.340 120.795 120.400 0.091 0.000 2.144 184 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 184 D C 2.054 178.470 176.300 0.194 0.000 0.978 184 D CA 0.890 55.011 54.000 0.202 0.000 0.833 184 D CB -0.167 40.788 40.800 0.258 0.000 0.961 184 D HN 0.005 nan 8.370 nan 0.000 0.470 185 V N 0.948 120.932 119.914 0.117 0.000 2.307 185 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 185 V C 2.327 178.476 176.094 0.092 0.000 1.045 185 V CA 1.512 63.865 62.300 0.089 0.000 1.024 185 V CB -0.340 31.511 31.823 0.046 0.000 0.651 185 V HN 0.133 nan 8.190 nan 0.000 0.449 186 K N 0.314 120.767 120.400 0.087 0.000 2.057 186 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 186 K C 1.852 178.524 176.600 0.119 0.000 1.050 186 K CA 1.468 57.807 56.287 0.087 0.000 0.935 186 K CB -0.243 32.304 32.500 0.079 0.000 0.715 186 K HN 0.396 nan 8.250 nan 0.000 0.439 187 N N 1.222 120.022 118.700 0.166 0.000 2.550 187 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 187 N C -0.513 175.125 175.510 0.214 0.000 1.110 187 N CA 0.537 53.719 53.050 0.221 0.000 0.912 187 N CB 0.150 38.809 38.487 0.287 0.000 0.968 187 N HN 0.112 nan 8.380 nan 0.000 0.448 188 K N 0.267 120.773 120.400 0.176 0.000 3.156 188 K HA -0.225 4.095 4.320 -0.000 0.000 0.266 188 K C -0.421 176.286 176.600 0.179 0.000 0.966 188 K CA 0.153 56.526 56.287 0.143 0.000 0.719 188 K CB -1.938 30.616 32.500 0.091 0.000 1.333 188 K HN 0.173 nan 8.250 nan 0.000 0.468 189 F N 0.835 120.840 119.950 0.091 0.000 2.495 189 F HA 0.281 4.808 4.527 -0.000 0.000 0.365 189 F C 0.147 175.979 175.800 0.053 0.000 1.090 189 F CA -0.561 57.491 58.000 0.087 0.000 1.235 189 F CB 0.958 40.036 39.000 0.130 0.000 1.119 189 F HN -0.078 nan 8.300 nan 0.000 0.562 190 V N 8.837 128.270 119.914 -0.803 0.000 2.444 190 V HA 0.299 4.419 4.120 -0.000 0.000 0.294 190 V C -1.444 173.938 176.094 -1.186 0.000 1.022 190 V CA -0.799 61.054 62.300 -0.745 0.000 0.850 190 V CB 0.958 32.577 31.823 -0.340 0.000 0.992 190 V HN 0.716 nan 8.190 nan 0.000 0.426 191 Y N 10.382 130.022 120.300 -1.099 0.000 2.544 191 Y HA 0.377 4.927 4.550 -0.000 0.000 0.330 191 Y C -1.472 174.057 175.900 -0.618 0.000 1.136 191 Y CA -1.028 56.559 58.100 -0.855 0.000 1.417 191 Y CB 1.556 39.728 38.460 -0.479 0.000 1.229 191 Y HN 0.596 nan 8.280 nan 0.000 0.532 192 P HA 0.027 nan 4.420 nan 0.000 0.239 192 P C -0.612 176.229 177.300 -0.765 0.000 1.188 192 P CA 0.565 63.111 63.100 -0.924 0.000 0.794 192 P CB 0.314 31.375 31.700 -1.065 0.000 0.937 193 F N 0.427 120.045 119.950 -0.554 0.000 2.410 193 F HA 0.631 5.158 4.527 -0.000 0.000 0.324 193 F C 1.718 177.561 175.800 0.072 0.000 1.093 193 F CA -0.658 57.218 58.000 -0.207 0.000 1.028 193 F CB -0.359 38.510 39.000 -0.218 0.000 1.309 193 F HN -0.176 nan 8.300 nan 0.000 0.499 194 G N -0.487 108.504 108.800 0.318 0.000 2.828 194 G HA2 0.605 4.565 3.960 -0.000 0.000 0.244 194 G HA3 0.605 4.565 3.960 -0.000 0.000 0.244 194 G C -1.203 173.848 174.900 0.251 0.000 1.365 194 G CA -0.926 44.315 45.100 0.235 0.000 1.041 194 G HN 0.438 nan 8.290 nan 0.000 0.560 195 M N 1.035 120.745 119.600 0.182 0.000 2.126 195 M HA 0.247 4.727 4.480 -0.000 0.000 0.217 195 M C -2.159 174.212 176.300 0.118 0.000 0.873 195 M CA -1.246 54.160 55.300 0.176 0.000 0.707 195 M CB 2.793 35.528 32.600 0.224 0.000 1.515 195 M HN 0.203 nan 8.290 nan 0.000 0.369 196 P HA -0.081 nan 4.420 nan 0.000 0.218 196 P C 1.238 178.582 177.300 0.073 0.000 1.148 196 P CA 1.375 64.517 63.100 0.071 0.000 0.822 196 P CB 0.172 31.911 31.700 0.066 0.000 0.784 197 I N -1.023 119.610 120.570 0.104 0.000 2.286 197 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 197 I C 1.799 177.998 176.117 0.136 0.000 1.115 197 I CA 1.470 62.855 61.300 0.141 0.000 1.392 197 I CB -0.378 37.730 38.000 0.181 0.000 1.065 197 I HN -0.074 nan 8.210 nan 0.000 0.418 198 V N -3.308 116.669 119.914 0.104 0.000 3.432 198 V HA 0.143 4.263 4.120 -0.000 0.000 0.298 198 V C 1.870 178.010 176.094 0.077 0.000 1.464 198 V CA -0.041 62.365 62.300 0.176 0.000 1.046 198 V CB 0.142 32.033 31.823 0.112 0.000 0.887 198 V HN 0.202 nan 8.190 nan 0.000 0.441 199 Q N 3.386 123.192 119.800 0.009 0.000 2.112 199 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 199 Q C 2.273 178.206 176.000 -0.111 0.000 0.987 199 Q CA 3.048 58.842 55.803 -0.015 0.000 0.858 199 Q CB -0.547 28.189 28.738 -0.003 0.000 0.905 199 Q HN 0.843 nan 8.270 nan 0.000 0.420 200 R N -1.444 118.873 120.500 -0.306 0.000 2.316 200 R HA -0.100 4.240 4.340 -0.000 0.000 0.202 200 R C 0.927 176.968 176.300 -0.432 0.000 1.029 200 R CA 1.258 57.117 56.100 -0.401 0.000 1.018 200 R CB -0.348 29.664 30.300 -0.480 0.000 0.888 200 R HN 0.406 nan 8.270 nan 0.000 0.471 201 Y N 1.003 121.314 120.300 0.017 0.000 2.449 201 Y HA 0.293 4.843 4.550 -0.000 0.000 0.254 201 Y C 0.566 176.480 175.900 0.023 0.000 1.140 201 Y CA -0.875 57.233 58.100 0.013 0.000 1.272 201 Y CB 0.431 38.892 38.460 0.001 0.000 1.114 201 Y HN -0.131 nan 8.280 nan 0.000 0.525 202 L N 3.088 124.387 121.223 0.126 0.000 2.513 202 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 202 L C -0.034 176.878 176.870 0.070 0.000 1.187 202 L CA 0.726 55.627 54.840 0.102 0.000 0.895 202 L CB 0.140 42.246 42.059 0.080 0.000 1.147 202 L HN 0.186 nan 8.230 nan 0.000 0.483 203 R N 2.353 122.893 120.500 0.066 0.000 2.621 203 R HA 0.594 4.934 4.340 -0.000 0.000 0.284 203 R C 0.443 176.763 176.300 0.033 0.000 0.998 203 R CA -0.117 56.010 56.100 0.045 0.000 0.895 203 R CB 2.008 32.336 30.300 0.046 0.000 1.195 203 R HN 0.805 nan 8.270 nan 0.000 0.450 204 G N 0.997 109.811 108.800 0.023 0.000 2.595 204 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.297 204 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.297 204 G C 0.987 175.895 174.900 0.012 0.000 1.181 204 G CA 0.733 45.842 45.100 0.016 0.000 0.963 204 G HN 0.689 nan 8.290 nan 0.000 0.541 205 T N -0.870 113.689 114.554 0.010 0.000 3.023 205 T HA 0.453 4.803 4.350 -0.000 0.000 0.266 205 T C 2.278 176.979 174.700 0.002 0.000 1.093 205 T CA 1.973 64.075 62.100 0.002 0.000 1.129 205 T CB -0.093 68.773 68.868 -0.003 0.000 0.899 205 T HN 1.821 nan 8.240 nan 0.000 0.491 206 A N 0.800 123.628 122.820 0.014 0.000 2.251 206 A HA 0.232 4.552 4.320 -0.000 0.000 0.209 206 A C 0.943 178.545 177.584 0.030 0.000 1.187 206 A CA -0.291 51.760 52.037 0.023 0.000 0.823 206 A CB -0.245 18.787 19.000 0.053 0.000 0.846 206 A HN 0.560 nan 8.150 nan 0.000 0.486 207 E N -0.144 120.070 120.200 0.023 0.000 2.366 207 E HA 0.307 4.657 4.350 -0.000 0.000 0.266 207 E C 0.939 177.548 176.600 0.015 0.000 1.015 207 E CA 0.703 57.115 56.400 0.021 0.000 0.906 207 E CB 0.368 30.077 29.700 0.015 0.000 0.979 207 E HN 0.600 nan 8.360 nan 0.000 0.443 208 G N 3.632 112.443 108.800 0.018 0.000 2.160 208 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.251 208 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.251 208 G C 0.281 175.188 174.900 0.012 0.000 1.008 208 G CA 0.485 45.593 45.100 0.014 0.000 0.724 208 G HN 0.508 nan 8.290 nan 0.000 0.514 209 M N 1.062 120.673 119.600 0.018 0.000 2.241 209 M HA 0.524 5.004 4.480 -0.000 0.000 0.335 209 M C 0.920 177.228 176.300 0.013 0.000 1.122 209 M CA 0.707 56.008 55.300 0.001 0.000 1.164 209 M CB 0.815 33.415 32.600 0.001 0.000 1.459 209 M HN 0.752 nan 8.290 nan 0.000 0.461 210 S N 2.990 118.677 115.700 -0.021 0.000 2.840 210 S HA 0.437 4.907 4.470 -0.000 0.000 0.307 210 S C 0.437 174.968 174.600 -0.116 0.000 1.180 210 S CA -1.070 57.127 58.200 -0.005 0.000 0.846 210 S CB 0.783 64.009 63.200 0.042 0.000 1.233 210 S HN 0.789 nan 8.310 nan 0.000 0.548 211 L N 1.201 122.317 121.223 -0.178 0.000 2.456 211 L HA -0.024 4.316 4.340 -0.000 0.000 0.224 211 L C 1.772 178.518 176.870 -0.207 0.000 1.148 211 L CA 0.637 55.270 54.840 -0.346 0.000 0.825 211 L CB -0.877 40.735 42.059 -0.744 0.000 0.937 211 L HN 0.632 nan 8.230 nan 0.000 0.450 212 N N 1.170 119.810 118.700 -0.099 0.000 2.396 212 N HA -0.110 4.630 4.740 -0.000 0.000 0.180 212 N C 1.006 176.504 175.510 -0.019 0.000 1.028 212 N CA 1.175 54.210 53.050 -0.026 0.000 0.893 212 N CB -0.047 38.421 38.487 -0.032 0.000 0.967 212 N HN 0.587 nan 8.380 nan 0.000 0.440 213 N N -0.342 118.304 118.700 -0.090 0.000 2.232 213 N HA 0.025 4.765 4.740 -0.000 0.000 0.240 213 N C 0.819 176.224 175.510 -0.176 0.000 1.307 213 N CA -0.247 52.757 53.050 -0.076 0.000 0.859 213 N CB -0.222 38.236 38.487 -0.049 0.000 1.260 213 N HN 0.030 nan 8.380 nan 0.000 0.501 214 I N 0.687 121.031 120.570 -0.377 0.000 2.394 214 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 214 I C 1.127 176.868 176.117 -0.628 0.000 1.136 214 I CA 1.097 62.060 61.300 -0.561 0.000 1.425 214 I CB 0.003 37.543 38.000 -0.767 0.000 1.079 214 I HN -0.003 nan 8.210 nan 0.000 0.425 215 Y N 0.372 120.489 120.300 -0.305 0.000 2.133 215 Y HA -0.082 4.468 4.550 -0.000 0.000 0.287 215 Y C 2.678 178.451 175.900 -0.211 0.000 1.134 215 Y CA 1.310 59.216 58.100 -0.323 0.000 1.133 215 Y CB -1.240 37.063 38.460 -0.263 0.000 0.987 215 Y HN 0.126 nan 8.280 nan 0.000 0.502 216 G N -0.192 108.604 108.800 -0.007 0.000 2.418 216 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 216 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 216 G C 1.855 176.726 174.900 -0.048 0.000 1.158 216 G CA 0.932 46.018 45.100 -0.022 0.000 0.771 216 G HN 0.471 nan 8.290 nan 0.000 0.545 217 A N 0.284 123.058 122.820 -0.077 0.000 1.969 217 A HA 0.266 4.586 4.320 -0.000 0.000 0.218 217 A C 1.978 179.525 177.584 -0.063 0.000 1.169 217 A CA 1.269 53.266 52.037 -0.065 0.000 0.635 217 A CB -0.271 18.686 19.000 -0.073 0.000 0.810 217 A HN 0.334 nan 8.150 nan 0.000 0.445 218 S N -0.732 114.904 115.700 -0.107 0.000 2.641 218 S HA 0.290 4.760 4.470 -0.000 0.000 0.261 218 S C 0.307 174.886 174.600 -0.036 0.000 1.257 218 S CA -0.554 57.601 58.200 -0.075 0.000 0.983 218 S CB 0.453 63.562 63.200 -0.152 0.000 0.990 218 S HN 0.455 nan 8.310 nan 0.000 0.572 219 K N 0.702 121.101 120.400 -0.002 0.000 2.349 219 K HA 0.099 4.419 4.320 -0.000 0.000 0.289 219 K C 0.416 177.020 176.600 0.006 0.000 1.064 219 K CA -0.045 56.248 56.287 0.009 0.000 0.947 219 K CB 0.390 32.906 32.500 0.028 0.000 1.007 219 K HN 0.371 nan 8.250 nan 0.000 0.478 220 Q N 2.417 122.216 119.800 -0.001 0.000 2.123 220 Q HA -0.031 4.309 4.340 -0.000 0.000 0.196 220 Q C 0.392 176.394 176.000 0.005 0.000 0.958 220 Q CA 1.293 57.095 55.803 -0.002 0.000 0.841 220 Q CB 0.162 28.896 28.738 -0.008 0.000 0.915 220 Q HN 0.422 nan 8.270 nan 0.000 0.455 221 K N 1.177 121.581 120.400 0.005 0.000 3.192 221 K HA 0.172 4.492 4.320 -0.000 0.000 0.269 221 K C -0.857 175.750 176.600 0.011 0.000 1.270 221 K CA -0.150 56.140 56.287 0.006 0.000 1.249 221 K CB -0.515 31.987 32.500 0.002 0.000 1.528 221 K HN 0.137 nan 8.250 nan 0.000 0.360 222 I N 1.673 122.254 120.570 0.018 0.000 2.588 222 I HA -0.055 4.115 4.170 -0.000 0.000 0.283 222 I C 0.648 176.776 176.117 0.018 0.000 1.119 222 I CA 0.123 61.437 61.300 0.024 0.000 1.419 222 I CB 1.059 39.082 38.000 0.038 0.000 1.394 222 I HN 0.352 nan 8.210 nan 0.000 0.562 223 S N 5.281 120.991 115.700 0.017 0.000 2.704 223 S HA 0.557 5.027 4.470 -0.000 0.000 0.296 223 S C -2.261 172.348 174.600 0.015 0.000 1.138 223 S CA -1.326 56.881 58.200 0.013 0.000 0.875 223 S CB 1.823 65.028 63.200 0.008 0.000 1.151 223 S HN 0.309 nan 8.310 nan 0.000 0.500 224 P HA -0.075 nan 4.420 nan 0.000 0.222 224 P C 1.449 178.756 177.300 0.011 0.000 1.147 224 P CA 0.936 64.044 63.100 0.013 0.000 0.790 224 P CB -0.141 31.566 31.700 0.011 0.000 0.780 225 R N -0.289 120.216 120.500 0.009 0.000 2.193 225 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 225 R C 1.248 177.553 176.300 0.008 0.000 1.110 225 R CA 1.444 57.548 56.100 0.007 0.000 0.988 225 R CB -1.097 29.205 30.300 0.005 0.000 0.871 225 R HN 0.122 nan 8.270 nan 0.000 0.458 226 D N 1.283 121.690 120.400 0.011 0.000 2.144 226 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 226 D C 2.052 178.361 176.300 0.015 0.000 0.978 226 D CA 1.203 55.212 54.000 0.014 0.000 0.833 226 D CB -0.037 40.775 40.800 0.021 0.000 0.961 226 D HN 0.323 nan 8.370 nan 0.000 0.470 227 I N 1.066 121.646 120.570 0.016 0.000 2.202 227 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 227 I C 2.534 178.655 176.117 0.006 0.000 1.091 227 I CA 0.973 62.281 61.300 0.014 0.000 1.368 227 I CB -0.152 37.858 38.000 0.016 0.000 1.058 227 I HN -0.039 nan 8.210 nan 0.000 0.410 228 E N 0.941 121.144 120.200 0.005 0.000 2.038 228 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 228 E C 2.085 178.689 176.600 0.008 0.000 1.000 228 E CA 1.527 57.928 56.400 0.002 0.000 0.803 228 E CB 0.042 29.743 29.700 0.002 0.000 0.750 228 E HN 0.437 nan 8.360 nan 0.000 0.448 229 E N 0.146 120.353 120.200 0.011 0.000 2.070 229 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 229 E C 2.176 178.795 176.600 0.031 0.000 1.004 229 E CA 1.196 57.605 56.400 0.016 0.000 0.805 229 E CB -0.048 29.655 29.700 0.005 0.000 0.744 229 E HN 0.304 nan 8.360 nan 0.000 0.451 230 I N 0.925 121.508 120.570 0.022 0.000 2.142 230 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 230 I C 2.564 178.704 176.117 0.037 0.000 1.078 230 I CA 1.266 62.585 61.300 0.031 0.000 1.343 230 I CB -1.407 36.604 38.000 0.019 0.000 1.046 230 I HN 0.074 nan 8.210 nan 0.000 0.405 231 A N 1.058 123.885 122.820 0.012 0.000 1.892 231 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 231 A C 2.594 180.177 177.584 -0.002 0.000 1.188 231 A CA 2.552 54.584 52.037 -0.008 0.000 0.631 231 A CB -0.953 18.033 19.000 -0.022 0.000 0.822 231 A HN 0.455 nan 8.150 nan 0.000 0.447 232 A N -1.150 121.678 122.820 0.013 0.000 1.883 232 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 232 A C 2.073 179.669 177.584 0.020 0.000 1.186 232 A CA 2.282 54.326 52.037 0.012 0.000 0.624 232 A CB -0.943 18.070 19.000 0.022 0.000 0.822 232 A HN 0.800 nan 8.150 nan 0.000 0.444 233 H N 0.546 119.594 119.070 -0.036 0.000 2.299 233 H HA -0.102 4.454 4.556 -0.000 0.000 0.302 233 H C 2.554 177.851 175.328 -0.052 0.000 1.078 233 H CA 2.651 58.673 56.048 -0.043 0.000 1.323 233 H CB -0.095 29.640 29.762 -0.046 0.000 1.381 233 H HN 0.548 nan 8.280 nan 0.000 0.498 234 S N -1.091 114.605 115.700 -0.006 0.000 2.355 234 S HA 0.009 4.479 4.470 -0.000 0.000 0.222 234 S C 2.172 176.713 174.600 -0.099 0.000 1.031 234 S CA 0.996 59.156 58.200 -0.067 0.000 0.993 234 S CB -0.790 62.404 63.200 -0.009 0.000 0.859 234 S HN 0.875 nan 8.310 nan 0.000 0.453 235 G N 1.005 109.763 108.800 -0.069 0.000 2.184 235 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.264 235 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.264 235 G C -0.014 174.852 174.900 -0.056 0.000 0.975 235 G CA 0.557 45.618 45.100 -0.065 0.000 0.642 235 G HN 0.570 nan 8.290 nan 0.000 0.536 236 L N 1.144 122.336 121.223 -0.052 0.000 2.379 236 L HA 0.455 4.795 4.340 -0.000 0.000 0.269 236 L C -1.640 175.186 176.870 -0.073 0.000 1.084 236 L CA -2.342 52.470 54.840 -0.047 0.000 0.802 236 L CB 0.854 42.894 42.059 -0.032 0.000 1.175 236 L HN -0.139 nan 8.230 nan 0.000 0.448 237 P HA 0.012 nan 4.420 nan 0.000 0.264 237 P C -0.844 176.332 177.300 -0.208 0.000 1.193 237 P CA 0.009 63.001 63.100 -0.180 0.000 0.763 237 P CB 0.436 32.003 31.700 -0.222 0.000 0.810 238 V N 5.125 124.908 119.914 -0.218 0.000 2.398 238 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 238 V C 0.067 176.027 176.094 -0.224 0.000 1.026 238 V CA -0.359 61.857 62.300 -0.140 0.000 0.868 238 V CB 0.370 32.156 31.823 -0.063 0.000 0.982 238 V HN 0.328 nan 8.190 nan 0.000 0.443 239 F N 3.385 123.310 119.950 -0.041 0.000 2.408 239 F HA 0.483 5.010 4.527 -0.000 0.000 0.344 239 F C 0.311 176.147 175.800 0.061 0.000 1.112 239 F CA -0.464 57.573 58.000 0.061 0.000 1.096 239 F CB 1.712 40.832 39.000 0.200 0.000 1.129 239 F HN 0.181 nan 8.300 nan 0.000 0.486 240 V N 4.490 124.551 119.914 0.245 0.000 2.364 240 V HA 0.264 4.384 4.120 -0.000 0.000 0.272 240 V C -0.092 176.130 176.094 0.215 0.000 1.036 240 V CA -0.877 61.525 62.300 0.170 0.000 0.880 240 V CB 1.133 33.026 31.823 0.116 0.000 0.991 240 V HN 0.612 nan 8.190 nan 0.000 0.460 241 K N 3.295 123.753 120.400 0.096 0.000 2.182 241 K HA 0.663 4.983 4.320 -0.000 0.000 0.262 241 K C 0.701 177.327 176.600 0.043 0.000 0.957 241 K CA 0.319 56.606 56.287 0.002 0.000 0.842 241 K CB 1.420 33.674 32.500 -0.409 0.000 1.099 241 K HN 0.877 nan 8.250 nan 0.000 0.438 242 G N 3.600 112.460 108.800 0.100 0.000 2.159 242 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.170 242 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.170 242 G C -0.061 174.919 174.900 0.133 0.000 1.007 242 G CA -0.438 44.730 45.100 0.114 0.000 0.672 242 G HN 0.546 nan 8.290 nan 0.000 0.507 243 I N 1.008 121.676 120.570 0.164 0.000 2.496 243 I HA 0.222 4.392 4.170 -0.000 0.000 0.285 243 I C 1.169 177.380 176.117 0.157 0.000 1.080 243 I CA 0.223 61.618 61.300 0.160 0.000 1.404 243 I CB 1.224 39.330 38.000 0.175 0.000 1.403 243 I HN 0.077 nan 8.210 nan 0.000 0.539 244 Q N 3.587 123.475 119.800 0.147 0.000 2.171 244 Q HA 0.149 4.489 4.340 -0.000 0.000 0.250 244 Q C 0.017 176.096 176.000 0.132 0.000 0.791 244 Q CA 0.160 56.043 55.803 0.132 0.000 0.950 244 Q CB 1.057 29.863 28.738 0.114 0.000 1.151 244 Q HN 0.582 nan 8.270 nan 0.000 0.480 245 H N 2.019 121.122 119.070 0.055 0.000 2.466 245 H HA 0.215 4.771 4.556 -0.000 0.000 0.338 245 H C -1.948 173.405 175.328 0.043 0.000 1.091 245 H CA -1.745 54.327 56.048 0.040 0.000 1.207 245 H CB 2.350 32.131 29.762 0.033 0.000 1.466 245 H HN -0.207 nan 8.280 nan 0.000 0.493 246 P HA -0.109 nan 4.420 nan 0.000 0.223 246 P C 1.171 178.552 177.300 0.135 0.000 1.151 246 P CA 0.748 63.861 63.100 0.021 0.000 0.787 246 P CB 0.508 32.170 31.700 -0.062 0.000 0.788 247 E N 0.658 121.057 120.200 0.332 0.000 2.110 247 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 247 E C 1.369 178.064 176.600 0.159 0.000 0.988 247 E CA 1.425 57.979 56.400 0.256 0.000 0.804 247 E CB -0.912 28.956 29.700 0.279 0.000 0.745 247 E HN 0.090 nan 8.360 nan 0.000 0.458 248 D N -0.548 119.959 120.400 0.180 0.000 2.269 248 D HA -0.023 4.617 4.640 -0.000 0.000 0.208 248 D C 1.594 177.954 176.300 0.099 0.000 0.963 248 D CA 1.129 55.194 54.000 0.108 0.000 0.864 248 D CB -0.227 40.638 40.800 0.108 0.000 0.936 248 D HN 0.319 nan 8.370 nan 0.000 0.505 249 A N 0.850 123.735 122.820 0.108 0.000 1.872 249 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 249 A C 1.902 179.526 177.584 0.066 0.000 1.187 249 A CA 1.366 53.457 52.037 0.090 0.000 0.614 249 A CB -0.374 18.680 19.000 0.090 0.000 0.826 249 A HN -0.009 nan 8.150 nan 0.000 0.442 250 D N -0.585 119.853 120.400 0.063 0.000 2.106 250 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 250 D C 1.917 178.240 176.300 0.039 0.000 0.997 250 D CA 1.646 55.674 54.000 0.046 0.000 0.834 250 D CB -0.344 40.485 40.800 0.048 0.000 0.956 250 D HN 0.337 nan 8.370 nan 0.000 0.448 251 M N 0.821 120.447 119.600 0.044 0.000 2.080 251 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 251 M C 2.071 178.389 176.300 0.030 0.000 1.068 251 M CA 1.754 57.074 55.300 0.033 0.000 1.109 251 M CB -0.605 32.014 32.600 0.033 0.000 1.342 251 M HN -0.012 nan 8.290 nan 0.000 0.405 252 A N 0.616 123.460 122.820 0.040 0.000 1.883 252 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 252 A C 2.139 179.732 177.584 0.015 0.000 1.186 252 A CA 1.886 53.944 52.037 0.035 0.000 0.624 252 A CB -0.961 18.072 19.000 0.055 0.000 0.822 252 A HN 0.620 nan 8.150 nan 0.000 0.444 253 I N -0.469 120.110 120.570 0.016 0.000 2.202 253 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 253 I C 2.499 178.615 176.117 -0.002 0.000 1.091 253 I CA 1.862 63.162 61.300 0.001 0.000 1.368 253 I CB -0.235 37.769 38.000 0.007 0.000 1.058 253 I HN 0.412 nan 8.210 nan 0.000 0.410 254 K N 1.694 122.098 120.400 0.007 0.000 2.211 254 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 254 K C 1.887 178.487 176.600 0.001 0.000 1.047 254 K CA 1.497 57.787 56.287 0.004 0.000 0.935 254 K CB -0.068 32.438 32.500 0.009 0.000 0.728 254 K HN 0.311 nan 8.250 nan 0.000 0.452 255 A N -0.036 122.785 122.820 0.002 0.000 2.208 255 A HA 0.240 4.560 4.320 -0.000 0.000 0.209 255 A C 1.343 178.922 177.584 -0.008 0.000 1.161 255 A CA 0.664 52.702 52.037 0.000 0.000 0.782 255 A CB -0.241 18.763 19.000 0.007 0.000 0.816 255 A HN 0.582 nan 8.150 nan 0.000 0.477 256 G N -2.020 106.770 108.800 -0.017 0.000 2.148 256 G HA2 0.161 4.120 3.960 -0.000 0.000 0.203 256 G HA3 0.161 4.120 3.960 -0.000 0.000 0.203 256 G C 0.355 175.225 174.900 -0.050 0.000 0.993 256 G CA 0.092 45.174 45.100 -0.030 0.000 0.661 256 G HN 1.505 nan 8.290 nan 0.000 0.518 257 A N 0.205 122.996 122.820 -0.049 0.000 2.511 257 A HA 0.656 4.976 4.320 -0.000 0.000 0.242 257 A C 1.405 178.904 177.584 -0.142 0.000 1.069 257 A CA 1.210 53.196 52.037 -0.086 0.000 0.763 257 A CB 0.449 19.421 19.000 -0.048 0.000 1.001 257 A HN 0.955 nan 8.150 nan 0.000 0.498 258 S N 0.797 116.347 115.700 -0.251 0.000 2.575 258 S HA 0.390 4.860 4.470 -0.000 0.000 0.215 258 S C 0.743 175.047 174.600 -0.493 0.000 0.966 258 S CA 0.550 58.560 58.200 -0.316 0.000 0.911 258 S CB 0.101 63.107 63.200 -0.325 0.000 0.780 258 S HN 1.347 nan 8.310 nan 0.000 0.514 259 G N 0.759 109.202 108.800 -0.595 0.000 2.673 259 G HA2 0.554 4.514 3.960 -0.000 0.000 0.292 259 G HA3 0.554 4.514 3.960 -0.000 0.000 0.292 259 G C -1.798 173.099 174.900 -0.006 0.000 1.450 259 G CA -0.576 44.212 45.100 -0.520 0.000 0.837 259 G HN 0.044 nan 8.290 nan 0.000 0.505 260 I N 0.998 121.717 120.570 0.247 0.000 2.362 260 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 260 I C -1.055 175.333 176.117 0.452 0.000 0.994 260 I CA -1.373 60.113 61.300 0.310 0.000 1.158 260 I CB 1.631 39.748 38.000 0.194 0.000 1.315 260 I HN 0.561 nan 8.210 nan 0.000 0.451 261 W N 8.065 129.519 121.300 0.256 0.000 2.322 261 W HA 0.430 5.090 4.660 -0.000 0.000 0.321 261 W C -1.072 175.520 176.519 0.123 0.000 0.991 261 W CA -0.780 56.678 57.345 0.187 0.000 1.448 261 W CB 1.444 30.991 29.460 0.145 0.000 1.239 261 W HN 0.086 nan 8.180 nan 0.000 0.399 262 V N 5.675 125.809 119.914 0.367 0.000 2.479 262 V HA 0.320 4.440 4.120 -0.000 0.000 0.281 262 V C 0.387 176.596 176.094 0.192 0.000 1.031 262 V CA 0.523 62.995 62.300 0.287 0.000 1.038 262 V CB 0.701 32.736 31.823 0.353 0.000 0.981 262 V HN 0.491 nan 8.190 nan 0.000 0.478 263 S N 3.294 119.082 115.700 0.146 0.000 2.558 263 S HA 0.402 4.872 4.470 -0.000 0.000 0.277 263 S C -0.313 174.326 174.600 0.064 0.000 1.143 263 S CA -0.544 57.691 58.200 0.058 0.000 0.865 263 S CB 1.469 64.751 63.200 0.137 0.000 1.102 263 S HN 0.913 nan 8.310 nan 0.000 0.454 264 N N 1.751 120.473 118.700 0.038 0.000 2.282 264 N HA 0.201 4.941 4.740 -0.000 0.000 0.240 264 N C -0.075 175.518 175.510 0.138 0.000 1.182 264 N CA 0.120 53.218 53.050 0.080 0.000 0.874 264 N CB -0.595 37.929 38.487 0.061 0.000 1.126 264 N HN 0.897 nan 8.380 nan 0.000 0.516 265 H N 0.035 119.094 119.070 -0.018 0.000 2.886 265 H HA -0.099 4.457 4.556 -0.000 0.000 0.294 265 H C 1.062 176.364 175.328 -0.043 0.000 1.246 265 H CA 0.778 56.810 56.048 -0.028 0.000 1.142 265 H CB -1.325 28.427 29.762 -0.016 0.000 1.358 265 H HN 0.630 nan 8.280 nan 0.000 0.406 266 G N -0.493 108.323 108.800 0.027 0.000 2.203 266 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.263 266 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.263 266 G C 0.993 175.907 174.900 0.024 0.000 1.012 266 G CA 1.157 46.257 45.100 0.001 0.000 0.749 266 G HN 2.001 nan 8.290 nan 0.000 0.512 267 A N -2.103 120.747 122.820 0.050 0.000 2.887 267 A HA -0.267 4.053 4.320 -0.000 0.000 0.257 267 A C 1.650 179.260 177.584 0.043 0.000 1.372 267 A CA 2.248 54.318 52.037 0.056 0.000 0.879 267 A CB -1.677 17.355 19.000 0.054 0.000 1.082 267 A HN 1.061 nan 8.150 nan 0.000 0.703 268 R N -1.237 119.279 120.500 0.028 0.000 2.310 268 R HA 0.081 4.421 4.340 -0.000 0.000 0.202 268 R C 1.505 177.714 176.300 -0.151 0.000 0.933 268 R CA 0.731 56.800 56.100 -0.051 0.000 1.054 268 R CB 0.054 30.341 30.300 -0.022 0.000 0.985 268 R HN 0.693 nan 8.270 nan 0.000 0.489 269 Q N 0.147 119.877 119.800 -0.116 0.000 3.081 269 Q HA 0.169 4.509 4.340 -0.000 0.000 0.214 269 Q C -0.004 175.967 176.000 -0.048 0.000 1.170 269 Q CA -0.522 55.180 55.803 -0.168 0.000 0.310 269 Q CB -0.632 27.980 28.738 -0.209 0.000 5.825 269 Q HN 0.024 nan 8.270 nan 0.000 0.316 270 L N 2.140 123.356 121.223 -0.012 0.000 2.534 270 L HA 0.062 4.402 4.340 -0.000 0.000 0.271 270 L C -0.615 176.317 176.870 0.103 0.000 1.178 270 L CA 0.373 55.236 54.840 0.038 0.000 0.907 270 L CB -0.424 41.649 42.059 0.024 0.000 1.164 270 L HN 0.280 nan 8.230 nan 0.000 0.482 271 Y N 4.295 124.598 120.300 0.006 0.000 2.374 271 Y HA 0.231 4.781 4.550 -0.000 0.000 0.322 271 Y C 0.961 176.895 175.900 0.057 0.000 1.275 271 Y CA -0.287 57.837 58.100 0.041 0.000 1.307 271 Y CB 0.618 39.091 38.460 0.022 0.000 1.282 271 Y HN 0.857 nan 8.280 nan 0.000 0.509 272 E N 0.601 120.184 120.200 -1.028 0.000 2.440 272 E HA -0.246 4.104 4.350 -0.000 0.000 0.246 272 E C -1.194 175.282 176.600 -0.207 0.000 1.165 272 E CA 0.416 56.409 56.400 -0.678 0.000 0.726 272 E CB -1.144 28.192 29.700 -0.607 0.000 1.271 272 E HN 0.666 nan 8.360 nan 0.000 0.397 273 A N 0.601 123.385 122.820 -0.061 0.000 2.309 273 A HA 0.802 5.122 4.320 -0.000 0.000 0.317 273 A C -2.399 175.256 177.584 0.119 0.000 1.134 273 A CA -1.182 50.875 52.037 0.032 0.000 0.866 273 A CB 0.934 19.954 19.000 0.034 0.000 1.329 273 A HN 0.040 nan 8.150 nan 0.000 0.477 274 P HA 0.264 nan 4.420 nan 0.000 0.274 274 P C 0.286 177.616 177.300 0.049 0.000 1.237 274 P CA 0.153 63.313 63.100 0.100 0.000 0.793 274 P CB 0.367 32.108 31.700 0.068 0.000 0.977 275 G N 0.427 109.227 108.800 -0.001 0.000 2.340 275 G HA2 0.044 4.004 3.960 -0.000 0.000 0.245 275 G HA3 0.044 4.004 3.960 -0.000 0.000 0.245 275 G C 1.261 176.164 174.900 0.006 0.000 1.294 275 G CA -0.040 45.029 45.100 -0.051 0.000 0.896 275 G HN 0.521 nan 8.290 nan 0.000 0.522 276 S N 2.193 117.922 115.700 0.048 0.000 2.383 276 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 276 S C 1.973 176.766 174.600 0.321 0.000 1.030 276 S CA 1.693 59.983 58.200 0.151 0.000 1.002 276 S CB -0.383 62.859 63.200 0.069 0.000 0.829 276 S HN 0.646 nan 8.310 nan 0.000 0.467 277 F N 2.505 122.487 119.950 0.054 0.000 2.216 277 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 277 F C 1.798 177.469 175.800 -0.214 0.000 1.085 277 F CA 1.696 59.525 58.000 -0.285 0.000 1.326 277 F CB -0.575 37.809 39.000 -1.027 0.000 1.027 277 F HN 0.206 nan 8.300 nan 0.000 0.497 278 D N -0.419 119.832 120.400 -0.248 0.000 2.264 278 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 278 D C 2.375 178.557 176.300 -0.198 0.000 0.966 278 D CA 1.780 55.635 54.000 -0.243 0.000 0.864 278 D CB -0.384 40.396 40.800 -0.034 0.000 0.933 278 D HN 0.480 nan 8.370 nan 0.000 0.499 279 T N -1.562 112.930 114.554 -0.103 0.000 3.054 279 T HA -0.025 4.325 4.350 -0.000 0.000 0.259 279 T C 1.974 176.643 174.700 -0.053 0.000 1.092 279 T CA -0.014 62.058 62.100 -0.047 0.000 1.121 279 T CB -0.205 68.684 68.868 0.036 0.000 0.912 279 T HN -0.011 nan 8.240 nan 0.000 0.489 280 L N 2.803 123.978 121.223 -0.080 0.000 1.990 280 L HA 0.104 4.444 4.340 -0.000 0.000 0.213 280 L C -0.852 175.961 176.870 -0.096 0.000 1.072 280 L CA 2.030 56.837 54.840 -0.055 0.000 0.755 280 L CB -1.304 40.665 42.059 -0.150 0.000 0.889 280 L HN 0.143 nan 8.230 nan 0.000 0.432 281 P HA -0.137 nan 4.420 nan 0.000 0.216 281 P C 1.556 178.812 177.300 -0.074 0.000 1.150 281 P CA 1.986 65.014 63.100 -0.120 0.000 0.837 281 P CB -0.240 31.367 31.700 -0.154 0.000 0.786 282 A N -0.703 122.067 122.820 -0.084 0.000 1.933 282 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 282 A C 2.192 179.750 177.584 -0.043 0.000 1.175 282 A CA 1.471 53.465 52.037 -0.071 0.000 0.628 282 A CB -1.616 17.324 19.000 -0.099 0.000 0.814 282 A HN 0.122 nan 8.150 nan 0.000 0.444 283 I N -0.310 120.247 120.570 -0.022 0.000 2.202 283 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 283 I C 2.982 179.118 176.117 0.032 0.000 1.091 283 I CA 1.056 62.368 61.300 0.020 0.000 1.368 283 I CB -0.400 37.638 38.000 0.063 0.000 1.058 283 I HN 0.336 nan 8.210 nan 0.000 0.410 284 A N 0.363 123.199 122.820 0.027 0.000 1.908 284 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 284 A C 2.235 179.831 177.584 0.021 0.000 1.181 284 A CA 1.796 53.853 52.037 0.032 0.000 0.627 284 A CB -0.631 18.385 19.000 0.026 0.000 0.818 284 A HN 0.452 nan 8.150 nan 0.000 0.445 285 E N -1.132 119.070 120.200 0.004 0.000 2.077 285 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 285 E C 2.326 178.930 176.600 0.007 0.000 0.989 285 E CA 1.314 57.714 56.400 0.001 0.000 0.800 285 E CB -0.097 29.596 29.700 -0.013 0.000 0.746 285 E HN 0.470 nan 8.360 nan 0.000 0.452 286 R N 0.580 121.085 120.500 0.008 0.000 2.075 286 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 286 R C 2.119 178.434 176.300 0.024 0.000 1.126 286 R CA 0.846 56.956 56.100 0.015 0.000 0.963 286 R CB -0.532 29.779 30.300 0.018 0.000 0.858 286 R HN -0.002 nan 8.270 nan 0.000 0.435 287 V N 1.240 121.173 119.914 0.032 0.000 2.332 287 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 287 V C 0.768 176.879 176.094 0.028 0.000 1.055 287 V CA 1.671 63.993 62.300 0.037 0.000 1.038 287 V CB -0.844 31.011 31.823 0.052 0.000 0.651 287 V HN 0.658 nan 8.190 nan 0.000 0.450 288 N N 0.180 118.895 118.700 0.025 0.000 2.738 288 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 288 N C 0.433 175.957 175.510 0.023 0.000 1.047 288 N CA 0.969 54.032 53.050 0.021 0.000 0.707 288 N CB -0.843 37.653 38.487 0.016 0.000 0.937 288 N HN 0.640 nan 8.380 nan 0.000 0.545 289 K N -2.344 118.073 120.400 0.029 0.000 3.193 289 K HA -0.281 4.039 4.320 -0.000 0.000 0.294 289 K C 1.253 177.868 176.600 0.026 0.000 1.185 289 K CA 1.401 57.707 56.287 0.031 0.000 0.866 289 K CB -1.337 31.180 32.500 0.028 0.000 1.227 289 K HN 0.608 nan 8.250 nan 0.000 0.467 290 R N 0.575 121.088 120.500 0.022 0.000 2.075 290 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 290 R C 1.392 177.696 176.300 0.007 0.000 1.126 290 R CA 1.771 57.878 56.100 0.013 0.000 0.963 290 R CB 0.073 30.380 30.300 0.010 0.000 0.858 290 R HN 0.287 nan 8.270 nan 0.000 0.435 291 V N -2.485 117.437 119.914 0.013 0.000 3.078 291 V HA 0.512 4.632 4.120 -0.000 0.000 0.311 291 V C -2.737 173.382 176.094 0.041 0.000 1.138 291 V CA -2.922 59.379 62.300 0.001 0.000 1.007 291 V CB 2.156 33.955 31.823 -0.040 0.000 1.045 291 V HN -0.086 nan 8.190 nan 0.000 0.432 292 P HA 0.379 nan 4.420 nan 0.000 0.268 292 P C -0.747 176.674 177.300 0.202 0.000 1.205 292 P CA 0.326 63.510 63.100 0.140 0.000 0.771 292 P CB 0.568 32.390 31.700 0.204 0.000 0.858 293 I N 2.616 123.293 120.570 0.178 0.000 2.378 293 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 293 I C -0.001 176.183 176.117 0.113 0.000 0.992 293 I CA -0.993 60.413 61.300 0.176 0.000 1.154 293 I CB 1.905 39.992 38.000 0.146 0.000 1.315 293 I HN 0.004 nan 8.210 nan 0.000 0.448 294 V N 6.655 126.572 119.914 0.006 0.000 2.483 294 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 294 V C -0.628 175.342 176.094 -0.207 0.000 1.035 294 V CA -0.684 61.423 62.300 -0.323 0.000 0.896 294 V CB 1.728 32.883 31.823 -1.113 0.000 0.986 294 V HN 0.480 nan 8.190 nan 0.000 0.447 295 F N 4.994 124.812 119.950 -0.219 0.000 2.520 295 F HA 0.780 5.307 4.527 -0.000 0.000 0.322 295 F C -0.527 175.280 175.800 0.012 0.000 1.103 295 F CA -0.456 57.531 58.000 -0.021 0.000 0.926 295 F CB 1.666 40.735 39.000 0.114 0.000 1.154 295 F HN 0.709 nan 8.300 nan 0.000 0.453 296 D N 1.394 121.331 120.400 -0.770 0.000 2.652 296 D HA 0.649 5.289 4.640 -0.000 0.000 0.285 296 D C -1.386 174.426 176.300 -0.813 0.000 1.173 296 D CA -0.993 52.635 54.000 -0.620 0.000 0.981 296 D CB 1.740 42.510 40.800 -0.050 0.000 1.440 296 D HN 0.522 nan 8.370 nan 0.000 0.485 297 S N -1.184 114.334 115.700 -0.303 0.000 3.853 297 S HA 0.447 4.917 4.470 -0.000 0.000 0.715 297 S C 0.323 174.955 174.600 0.054 0.000 0.522 297 S CA 0.274 58.403 58.200 -0.118 0.000 1.297 297 S CB -1.415 61.708 63.200 -0.127 0.000 0.681 297 S HN 1.738 nan 8.310 nan 0.000 0.915 298 G N -0.489 108.415 108.800 0.174 0.000 2.370 298 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.174 298 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.174 298 G C -0.086 175.119 174.900 0.508 0.000 1.002 298 G CA -0.183 45.123 45.100 0.344 0.000 0.730 298 G HN 1.256 nan 8.290 nan 0.000 0.497 299 V N 2.149 122.305 119.914 0.402 0.000 2.485 299 V HA 0.393 4.513 4.120 -0.000 0.000 0.287 299 V C 1.313 177.550 176.094 0.239 0.000 1.022 299 V CA 0.333 62.796 62.300 0.272 0.000 1.067 299 V CB 1.115 33.037 31.823 0.164 0.000 0.967 299 V HN 0.336 nan 8.190 nan 0.000 0.479 300 R N 3.578 124.267 120.500 0.314 0.000 2.568 300 R HA 0.338 4.678 4.340 -0.000 0.000 0.254 300 R C 0.414 176.597 176.300 -0.195 0.000 0.925 300 R CA 0.041 56.173 56.100 0.053 0.000 1.025 300 R CB 0.849 30.955 30.300 -0.323 0.000 1.428 300 R HN 0.598 nan 8.270 nan 0.000 0.573 301 R N -1.518 118.728 120.500 -0.423 0.000 2.808 301 R HA 0.411 4.751 4.340 -0.000 0.000 0.272 301 R C 0.916 176.980 176.300 -0.394 0.000 0.995 301 R CA -0.282 55.472 56.100 -0.576 0.000 0.917 301 R CB 0.996 30.819 30.300 -0.795 0.000 1.217 301 R HN -0.023 nan 8.270 nan 0.000 0.471 302 G N 0.658 109.256 108.800 -0.336 0.000 2.462 302 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 302 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 302 G C 0.733 175.520 174.900 -0.188 0.000 1.121 302 G CA 0.910 45.900 45.100 -0.184 0.000 0.758 302 G HN 0.553 nan 8.290 nan 0.000 0.559 303 E N -0.033 119.992 120.200 -0.291 0.000 2.150 303 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 303 E C 2.079 178.548 176.600 -0.219 0.000 0.985 303 E CA 0.939 57.213 56.400 -0.209 0.000 0.814 303 E CB -0.305 29.283 29.700 -0.187 0.000 0.752 303 E HN 0.756 nan 8.360 nan 0.000 0.466 304 H N -0.801 117.939 119.070 -0.549 0.000 2.395 304 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 304 H C 2.003 176.971 175.328 -0.599 0.000 1.070 304 H CA 0.873 56.233 56.048 -1.146 0.000 1.356 304 H CB 0.164 28.847 29.762 -1.798 0.000 1.401 304 H HN -0.017 nan 8.280 nan 0.000 0.524 305 V N 1.341 121.168 119.914 -0.144 0.000 2.332 305 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 305 V C 2.722 178.840 176.094 0.039 0.000 1.055 305 V CA 1.725 64.038 62.300 0.020 0.000 1.038 305 V CB -0.923 30.964 31.823 0.107 0.000 0.651 305 V HN 0.540 nan 8.190 nan 0.000 0.450 306 A N -0.201 122.624 122.820 0.008 0.000 1.873 306 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 306 A C 2.317 179.953 177.584 0.087 0.000 1.186 306 A CA 2.007 54.071 52.037 0.045 0.000 0.616 306 A CB -0.474 18.542 19.000 0.026 0.000 0.823 306 A HN 0.528 nan 8.150 nan 0.000 0.442 307 K N -0.299 120.150 120.400 0.082 0.000 2.063 307 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 307 K C 2.300 179.086 176.600 0.310 0.000 1.048 307 K CA 1.255 57.660 56.287 0.197 0.000 0.928 307 K CB -0.345 32.247 32.500 0.153 0.000 0.713 307 K HN 0.450 nan 8.250 nan 0.000 0.442 308 A N 1.340 124.311 122.820 0.252 0.000 1.902 308 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 308 A C 2.095 179.763 177.584 0.139 0.000 1.181 308 A CA 1.235 53.389 52.037 0.195 0.000 0.623 308 A CB -0.592 18.460 19.000 0.087 0.000 0.818 308 A HN 0.143 nan 8.150 nan 0.000 0.443 309 L N -0.899 120.400 121.223 0.127 0.000 2.056 309 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 309 L C 3.073 180.005 176.870 0.103 0.000 1.078 309 L CA 1.277 56.179 54.840 0.103 0.000 0.749 309 L CB -0.919 41.193 42.059 0.088 0.000 0.901 309 L HN 0.461 nan 8.230 nan 0.000 0.433 310 A N -0.562 122.332 122.820 0.123 0.000 2.076 310 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 310 A C 2.251 179.907 177.584 0.119 0.000 1.160 310 A CA 1.899 54.011 52.037 0.125 0.000 0.653 310 A CB -0.351 18.740 19.000 0.153 0.000 0.801 310 A HN 0.423 nan 8.150 nan 0.000 0.455 311 S N -2.141 113.638 115.700 0.132 0.000 2.557 311 S HA 0.420 4.890 4.470 -0.000 0.000 0.223 311 S C 1.168 175.786 174.600 0.030 0.000 0.969 311 S CA 0.621 58.863 58.200 0.071 0.000 0.927 311 S CB 0.485 63.724 63.200 0.065 0.000 0.806 311 S HN 1.512 nan 8.310 nan 0.000 0.489 312 G N 0.951 109.784 108.800 0.055 0.000 2.205 312 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.180 312 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.180 312 G C 0.084 175.027 174.900 0.071 0.000 1.004 312 G CA -0.303 44.828 45.100 0.052 0.000 0.670 312 G HN 0.726 nan 8.290 nan 0.000 0.496 313 A N 0.120 122.991 122.820 0.084 0.000 2.302 313 A HA 0.672 4.992 4.320 -0.000 0.000 0.285 313 A C 0.953 178.593 177.584 0.094 0.000 1.105 313 A CA 0.475 52.577 52.037 0.108 0.000 0.816 313 A CB 0.590 19.678 19.000 0.147 0.000 1.067 313 A HN 0.096 nan 8.150 nan 0.000 0.489 314 D N -0.488 119.967 120.400 0.092 0.000 2.259 314 D HA 0.109 4.749 4.640 -0.000 0.000 0.216 314 D C 0.786 177.124 176.300 0.062 0.000 0.961 314 D CA 1.958 56.006 54.000 0.081 0.000 0.878 314 D CB 0.306 41.164 40.800 0.097 0.000 1.009 314 D HN 0.529 nan 8.370 nan 0.000 0.490 315 V N -1.303 118.637 119.914 0.043 0.000 3.130 315 V HA 0.677 4.797 4.120 -0.000 0.000 0.310 315 V C -0.414 175.685 176.094 0.008 0.000 1.158 315 V CA -1.042 61.264 62.300 0.010 0.000 1.029 315 V CB 2.164 33.959 31.823 -0.047 0.000 1.057 315 V HN -0.080 nan 8.190 nan 0.000 0.436 316 V N -0.554 119.383 119.914 0.038 0.000 2.881 316 V HA 1.051 5.171 4.120 -0.000 0.000 0.316 316 V C 0.201 176.260 176.094 -0.058 0.000 1.070 316 V CA -0.188 62.152 62.300 0.066 0.000 0.976 316 V CB 1.286 33.233 31.823 0.208 0.000 1.038 316 V HN 2.099 nan 8.190 nan 0.000 0.446 317 A N 3.866 126.629 122.820 -0.095 0.000 2.337 317 A HA 0.882 5.202 4.320 -0.000 0.000 0.329 317 A C -0.596 176.931 177.584 -0.094 0.000 1.146 317 A CA -0.835 51.159 52.037 -0.071 0.000 0.800 317 A CB 0.960 20.008 19.000 0.079 0.000 1.220 317 A HN 0.996 nan 8.150 nan 0.000 0.472 318 L N 1.948 123.066 121.223 -0.175 0.000 2.334 318 L HA 0.725 5.065 4.340 -0.000 0.000 0.275 318 L C 1.065 177.826 176.870 -0.182 0.000 1.036 318 L CA -0.186 54.482 54.840 -0.287 0.000 0.807 318 L CB 1.861 43.581 42.059 -0.565 0.000 1.231 318 L HN 0.901 nan 8.230 nan 0.000 0.438 319 G N 0.455 109.142 108.800 -0.187 0.000 2.673 319 G HA2 0.152 4.111 3.960 -0.000 0.000 0.185 319 G HA3 0.152 4.111 3.960 -0.000 0.000 0.185 319 G C 1.022 175.756 174.900 -0.276 0.000 1.731 319 G CA -0.269 44.715 45.100 -0.193 0.000 0.788 319 G HN 0.503 nan 8.290 nan 0.000 0.793 320 R N 1.291 121.595 120.500 -0.327 0.000 2.113 320 R HA -0.094 4.246 4.340 -0.000 0.000 0.244 320 R C -0.184 175.725 176.300 -0.651 0.000 1.142 320 R CA 2.279 58.013 56.100 -0.611 0.000 0.953 320 R CB -1.050 28.918 30.300 -0.552 0.000 0.860 320 R HN 0.309 nan 8.270 nan 0.000 0.438 321 P HA -0.123 nan 4.420 nan 0.000 0.216 321 P C 1.429 178.717 177.300 -0.020 0.000 1.150 321 P CA 1.322 64.428 63.100 0.010 0.000 0.843 321 P CB -0.062 31.716 31.700 0.129 0.000 0.787 322 V N -0.696 119.151 119.914 -0.111 0.000 2.379 322 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 322 V C 2.644 178.681 176.094 -0.096 0.000 1.044 322 V CA 1.352 63.599 62.300 -0.087 0.000 1.036 322 V CB -1.267 30.485 31.823 -0.118 0.000 0.664 322 V HN -0.028 nan 8.190 nan 0.000 0.453 323 L N -0.931 120.158 121.223 -0.224 0.000 2.046 323 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 323 L C 2.256 179.100 176.870 -0.042 0.000 1.077 323 L CA 1.932 56.643 54.840 -0.215 0.000 0.747 323 L CB -0.909 40.927 42.059 -0.371 0.000 0.896 323 L HN 0.204 nan 8.230 nan 0.000 0.432 324 F N -0.266 119.693 119.950 0.015 0.000 2.126 324 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 324 F C 2.497 178.317 175.800 0.033 0.000 1.096 324 F CA 1.133 59.167 58.000 0.057 0.000 1.255 324 F CB -1.712 37.315 39.000 0.045 0.000 0.997 324 F HN 0.114 nan 8.300 nan 0.000 0.479 325 G N -0.288 108.622 108.800 0.183 0.000 2.422 325 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 325 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 325 G C 1.749 176.678 174.900 0.048 0.000 1.146 325 G CA 0.790 45.941 45.100 0.085 0.000 0.769 325 G HN 0.356 nan 8.290 nan 0.000 0.547 326 L N 0.991 122.242 121.223 0.046 0.000 2.093 326 L HA 0.194 4.534 4.340 -0.000 0.000 0.208 326 L C 3.088 179.996 176.870 0.064 0.000 1.085 326 L CA 1.889 56.730 54.840 0.001 0.000 0.755 326 L CB -0.365 41.718 42.059 0.039 0.000 0.904 326 L HN 0.219 nan 8.230 nan 0.000 0.435 327 A N -0.526 122.401 122.820 0.178 0.000 1.902 327 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 327 A C 2.187 179.888 177.584 0.195 0.000 1.181 327 A CA 1.983 54.171 52.037 0.251 0.000 0.623 327 A CB -0.836 18.337 19.000 0.288 0.000 0.818 327 A HN 0.484 nan 8.150 nan 0.000 0.443 328 L N -1.930 119.367 121.223 0.123 0.000 2.313 328 L HA 0.098 4.438 4.340 -0.000 0.000 0.214 328 L C 1.837 178.725 176.870 0.030 0.000 1.119 328 L CA 0.892 55.772 54.840 0.068 0.000 0.809 328 L CB -0.034 42.051 42.059 0.043 0.000 0.933 328 L HN 0.531 nan 8.230 nan 0.000 0.449 329 G N -1.582 107.209 108.800 -0.015 0.000 4.818 329 G HA2 0.417 4.377 3.960 -0.000 0.000 0.253 329 G HA3 0.417 4.377 3.960 -0.000 0.000 0.253 329 G C 0.573 175.319 174.900 -0.257 0.000 0.986 329 G CA 0.198 45.234 45.100 -0.107 0.000 0.785 329 G HN 0.386 nan 8.290 nan 0.000 0.325 330 G N 0.773 109.314 108.800 -0.431 0.000 2.552 330 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.265 330 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.265 330 G C 1.333 176.034 174.900 -0.332 0.000 1.234 330 G CA 0.682 45.274 45.100 -0.847 0.000 0.944 330 G HN 1.049 nan 8.290 nan 0.000 0.568 331 W N 0.551 121.697 121.300 -0.255 0.000 2.342 331 W HA -0.110 4.549 4.660 -0.000 0.000 0.297 331 W C 2.016 178.494 176.519 -0.068 0.000 1.213 331 W CA 1.831 59.111 57.345 -0.108 0.000 1.251 331 W CB -0.737 28.683 29.460 -0.066 0.000 1.136 331 W HN 0.683 nan 8.180 nan 0.000 0.526 332 Q N 0.637 119.791 119.800 -1.077 0.000 2.123 332 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 332 Q C 2.792 178.509 176.000 -0.471 0.000 0.966 332 Q CA 1.610 56.648 55.803 -1.276 0.000 0.845 332 Q CB -0.608 26.954 28.738 -1.960 0.000 0.907 332 Q HN 0.455 nan 8.270 nan 0.000 0.439 333 G N 0.859 109.464 108.800 -0.326 0.000 2.402 333 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 333 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 333 G C 1.502 176.400 174.900 -0.003 0.000 1.162 333 G CA 0.813 45.847 45.100 -0.109 0.000 0.777 333 G HN 0.404 nan 8.290 nan 0.000 0.539 334 A N 0.012 122.837 122.820 0.009 0.000 1.908 334 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 334 A C 2.204 179.864 177.584 0.126 0.000 1.181 334 A CA 1.739 53.818 52.037 0.069 0.000 0.627 334 A CB -0.720 18.338 19.000 0.096 0.000 0.818 334 A HN 0.501 nan 8.150 nan 0.000 0.445 335 Y N 1.138 121.495 120.300 0.095 0.000 2.181 335 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 335 Y C 2.740 178.753 175.900 0.189 0.000 1.146 335 Y CA 1.831 60.051 58.100 0.200 0.000 1.164 335 Y CB -0.255 38.379 38.460 0.290 0.000 0.982 335 Y HN 0.314 nan 8.280 nan 0.000 0.515 336 S N -0.527 115.385 115.700 0.354 0.000 2.387 336 S HA -0.221 4.249 4.470 -0.000 0.000 0.230 336 S C 2.008 176.682 174.600 0.122 0.000 1.035 336 S CA 1.551 59.911 58.200 0.266 0.000 1.014 336 S CB -0.684 62.644 63.200 0.212 0.000 0.836 336 S HN 0.356 nan 8.310 nan 0.000 0.466 337 V N 1.806 121.762 119.914 0.070 0.000 2.427 337 V HA -0.101 4.019 4.120 -0.000 0.000 0.248 337 V C 2.086 178.232 176.094 0.086 0.000 1.051 337 V CA 1.354 63.693 62.300 0.065 0.000 1.048 337 V CB -0.716 31.138 31.823 0.052 0.000 0.666 337 V HN 0.417 nan 8.190 nan 0.000 0.456 338 L N -0.096 121.060 121.223 -0.112 0.000 2.072 338 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 338 L C 2.397 179.109 176.870 -0.263 0.000 1.079 338 L CA 1.802 56.411 54.840 -0.385 0.000 0.752 338 L CB -0.740 40.893 42.059 -0.709 0.000 0.906 338 L HN 0.348 nan 8.230 nan 0.000 0.436 339 D N -0.264 120.040 120.400 -0.160 0.000 2.133 339 D HA -0.315 4.325 4.640 -0.000 0.000 0.192 339 D C 2.059 178.425 176.300 0.110 0.000 1.001 339 D CA 1.645 55.688 54.000 0.072 0.000 0.844 339 D CB -0.152 40.706 40.800 0.096 0.000 0.944 339 D HN 0.323 nan 8.370 nan 0.000 0.447 340 Y N -0.262 120.014 120.300 -0.040 0.000 2.097 340 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 340 Y C 2.011 177.813 175.900 -0.164 0.000 1.152 340 Y CA 1.860 59.888 58.100 -0.121 0.000 1.136 340 Y CB -0.752 37.576 38.460 -0.220 0.000 0.975 340 Y HN -0.002 nan 8.280 nan 0.000 0.498 341 F N 0.581 120.386 119.950 -0.241 0.000 2.161 341 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 341 F C 2.774 178.485 175.800 -0.149 0.000 1.089 341 F CA 2.009 59.757 58.000 -0.419 0.000 1.282 341 F CB -0.634 37.855 39.000 -0.851 0.000 1.010 341 F HN 0.190 nan 8.300 nan 0.000 0.485 342 Q N 1.019 120.992 119.800 0.288 0.000 2.046 342 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 342 Q C 2.089 178.163 176.000 0.123 0.000 0.975 342 Q CA 1.641 57.675 55.803 0.384 0.000 0.836 342 Q CB -0.175 28.890 28.738 0.545 0.000 0.896 342 Q HN 0.377 nan 8.270 nan 0.000 0.428 343 K N 0.223 120.628 120.400 0.009 0.000 2.148 343 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 343 K C 1.789 178.288 176.600 -0.169 0.000 1.050 343 K CA 1.217 57.464 56.287 -0.066 0.000 0.942 343 K CB -0.034 32.426 32.500 -0.066 0.000 0.724 343 K HN 0.139 nan 8.250 nan 0.000 0.446 344 D N 0.947 121.137 120.400 -0.350 0.000 2.097 344 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 344 D C 1.698 177.870 176.300 -0.214 0.000 0.989 344 D CA 0.658 54.400 54.000 -0.430 0.000 0.827 344 D CB 0.032 40.331 40.800 -0.834 0.000 0.966 344 D HN -0.036 nan 8.370 nan 0.000 0.456 345 L N 0.138 121.296 121.223 -0.108 0.000 2.083 345 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 345 L C 2.379 179.242 176.870 -0.012 0.000 1.083 345 L CA 2.229 57.060 54.840 -0.015 0.000 0.752 345 L CB -1.153 40.968 42.059 0.104 0.000 0.899 345 L HN 0.198 nan 8.230 nan 0.000 0.433 346 T N -2.147 112.400 114.554 -0.011 0.000 2.904 346 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 346 T C 2.137 176.822 174.700 -0.024 0.000 1.059 346 T CA 1.232 63.328 62.100 -0.007 0.000 1.137 346 T CB -0.441 68.429 68.868 0.003 0.000 0.879 346 T HN 0.468 nan 8.240 nan 0.000 0.467 347 R N 0.289 120.760 120.500 -0.048 0.000 2.081 347 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 347 R C 2.285 178.561 176.300 -0.041 0.000 1.131 347 R CA 1.640 57.710 56.100 -0.050 0.000 0.960 347 R CB -0.620 29.635 30.300 -0.075 0.000 0.856 347 R HN 0.393 nan 8.270 nan 0.000 0.436 348 V N 1.495 121.379 119.914 -0.050 0.000 2.358 348 V HA -0.269 3.850 4.120 -0.000 0.000 0.246 348 V C 2.482 178.571 176.094 -0.008 0.000 1.047 348 V CA 1.963 64.242 62.300 -0.035 0.000 1.035 348 V CB -0.380 31.414 31.823 -0.049 0.000 0.658 348 V HN 0.382 nan 8.190 nan 0.000 0.452 349 M N -0.597 119.001 119.600 -0.003 0.000 2.065 349 M HA -0.276 4.204 4.480 -0.000 0.000 0.259 349 M C 2.400 178.704 176.300 0.008 0.000 1.069 349 M CA 2.309 57.615 55.300 0.009 0.000 1.110 349 M CB -0.610 31.996 32.600 0.011 0.000 1.328 349 M HN 0.307 nan 8.290 nan 0.000 0.405 350 Q N 1.085 120.885 119.800 -0.001 0.000 2.112 350 Q HA -0.123 4.217 4.340 -0.000 0.000 0.206 350 Q C 1.704 177.705 176.000 0.003 0.000 0.987 350 Q CA 1.800 57.602 55.803 -0.000 0.000 0.858 350 Q CB -0.377 28.357 28.738 -0.007 0.000 0.905 350 Q HN 0.571 nan 8.270 nan 0.000 0.420 351 L N -0.415 120.808 121.223 0.001 0.000 2.341 351 L HA 0.005 4.345 4.340 -0.000 0.000 0.214 351 L C 2.019 178.903 176.870 0.022 0.000 1.115 351 L CA 1.347 56.190 54.840 0.005 0.000 0.820 351 L CB -0.446 41.610 42.059 -0.005 0.000 0.944 351 L HN 0.390 nan 8.230 nan 0.000 0.452 352 T N -4.060 110.512 114.554 0.029 0.000 3.081 352 T HA 0.222 4.572 4.350 -0.000 0.000 0.250 352 T C 1.338 176.065 174.700 0.045 0.000 1.100 352 T CA 0.441 62.572 62.100 0.052 0.000 1.038 352 T CB 0.531 69.436 68.868 0.061 0.000 0.962 352 T HN 0.393 nan 8.240 nan 0.000 0.516 353 G N 0.960 109.778 108.800 0.029 0.000 2.165 353 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.226 353 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.226 353 G C -0.076 174.838 174.900 0.023 0.000 1.035 353 G CA -0.100 45.014 45.100 0.023 0.000 0.744 353 G HN 0.681 nan 8.290 nan 0.000 0.501 354 S N -0.056 115.658 115.700 0.023 0.000 2.448 354 S HA 0.460 4.930 4.470 -0.000 0.000 0.320 354 S C 0.954 175.564 174.600 0.017 0.000 1.071 354 S CA -0.220 57.994 58.200 0.024 0.000 1.113 354 S CB 1.813 65.031 63.200 0.030 0.000 0.972 354 S HN 0.425 nan 8.310 nan 0.000 0.465 355 Q N 3.568 123.377 119.800 0.014 0.000 2.046 355 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 355 Q C 0.464 176.470 176.000 0.009 0.000 0.975 355 Q CA 1.825 57.633 55.803 0.010 0.000 0.836 355 Q CB 0.104 28.846 28.738 0.008 0.000 0.896 355 Q HN 0.854 nan 8.270 nan 0.000 0.428 356 N N -3.204 115.503 118.700 0.012 0.000 3.038 356 N HA 0.210 4.950 4.740 -0.000 0.000 0.307 356 N C 0.030 175.550 175.510 0.016 0.000 1.441 356 N CA -0.243 52.813 53.050 0.010 0.000 0.772 356 N CB 0.367 38.858 38.487 0.008 0.000 1.651 356 N HN -0.171 nan 8.380 nan 0.000 0.593 357 V N 0.030 119.952 119.914 0.014 0.000 2.548 357 V HA -0.081 4.039 4.120 -0.000 0.000 0.249 357 V C 1.749 177.860 176.094 0.029 0.000 1.055 357 V CA 1.421 63.733 62.300 0.020 0.000 1.065 357 V CB -0.739 31.091 31.823 0.011 0.000 0.681 357 V HN 0.594 nan 8.190 nan 0.000 0.462 358 E N 0.089 120.305 120.200 0.026 0.000 2.153 358 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 358 E C 1.874 178.494 176.600 0.033 0.000 0.988 358 E CA 1.173 57.591 56.400 0.030 0.000 0.811 358 E CB -0.290 29.426 29.700 0.026 0.000 0.746 358 E HN 0.608 nan 8.360 nan 0.000 0.466 359 D N 0.387 120.805 120.400 0.030 0.000 2.144 359 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 359 D C 1.946 178.272 176.300 0.043 0.000 0.978 359 D CA 0.344 54.363 54.000 0.033 0.000 0.833 359 D CB -0.135 40.681 40.800 0.027 0.000 0.961 359 D HN 0.077 nan 8.370 nan 0.000 0.470 360 L N 1.286 122.536 121.223 0.045 0.000 2.042 360 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 360 L C 1.975 178.885 176.870 0.067 0.000 1.076 360 L CA 1.579 56.453 54.840 0.057 0.000 0.749 360 L CB -0.613 41.479 42.059 0.054 0.000 0.893 360 L HN 0.004 nan 8.230 nan 0.000 0.432 361 K N -1.165 119.271 120.400 0.060 0.000 2.442 361 K HA -0.053 4.267 4.320 -0.000 0.000 0.198 361 K C 1.472 178.109 176.600 0.063 0.000 1.044 361 K CA 0.930 57.255 56.287 0.063 0.000 0.948 361 K CB -0.304 32.229 32.500 0.055 0.000 0.762 361 K HN 0.444 nan 8.250 nan 0.000 0.472 362 G N 0.582 109.418 108.800 0.060 0.000 3.519 362 G HA2 0.172 4.132 3.960 -0.000 0.000 0.269 362 G HA3 0.172 4.132 3.960 -0.000 0.000 0.269 362 G C 0.156 175.098 174.900 0.069 0.000 1.028 362 G CA -0.455 44.680 45.100 0.057 0.000 0.809 362 G HN -0.011 nan 8.290 nan 0.000 0.521 363 L N 1.383 122.658 121.223 0.088 0.000 2.490 363 L HA 0.144 4.484 4.340 -0.000 0.000 0.274 363 L C -0.270 176.684 176.870 0.140 0.000 1.201 363 L CA -0.446 54.463 54.840 0.114 0.000 0.869 363 L CB 0.483 42.620 42.059 0.131 0.000 1.123 363 L HN 0.018 nan 8.230 nan 0.000 0.484 364 D N 3.670 124.168 120.400 0.163 0.000 2.425 364 D HA 0.339 4.979 4.640 -0.000 0.000 0.247 364 D C -0.213 176.312 176.300 0.376 0.000 1.147 364 D CA 0.304 54.445 54.000 0.234 0.000 0.879 364 D CB 0.926 41.833 40.800 0.179 0.000 1.179 364 D HN 0.222 nan 8.370 nan 0.000 0.456 365 L N 2.285 123.700 121.223 0.319 0.000 2.346 365 L HA 0.383 4.723 4.340 -0.000 0.000 0.276 365 L C -0.068 176.955 176.870 0.256 0.000 1.006 365 L CA -1.137 53.866 54.840 0.271 0.000 0.817 365 L CB 1.401 43.593 42.059 0.222 0.000 1.272 365 L HN 0.240 nan 8.230 nan 0.000 0.421 366 F N 1.966 121.854 119.950 -0.103 0.000 2.467 366 F HA 0.129 4.656 4.527 -0.000 0.000 0.362 366 F C 0.533 176.344 175.800 0.019 0.000 1.090 366 F CA -0.238 57.681 58.000 -0.135 0.000 1.202 366 F CB 0.669 39.398 39.000 -0.451 0.000 1.113 366 F HN 0.455 nan 8.300 nan 0.000 0.541 367 D N 4.372 124.550 120.400 -0.370 0.000 2.317 367 D HA 0.072 4.712 4.640 -0.000 0.000 0.252 367 D C -0.810 175.371 176.300 -0.198 0.000 1.174 367 D CA -0.030 53.843 54.000 -0.211 0.000 0.866 367 D CB 0.373 41.039 40.800 -0.222 0.000 1.127 367 D HN 0.465 nan 8.370 nan 0.000 0.467 368 N N 4.628 123.381 118.700 0.089 0.000 2.699 368 N HA 0.267 5.007 4.740 -0.000 0.000 0.232 368 N C -2.022 173.519 175.510 0.052 0.000 1.027 368 N CA -2.000 51.178 53.050 0.213 0.000 0.920 368 N CB 1.422 40.175 38.487 0.443 0.000 1.148 368 N HN 0.195 nan 8.380 nan 0.000 0.509 369 P HA -0.050 nan 4.420 nan 0.000 0.229 369 P C 0.461 177.601 177.300 -0.266 0.000 1.160 369 P CA 0.791 63.735 63.100 -0.261 0.000 0.777 369 P CB 0.099 31.563 31.700 -0.393 0.000 0.814 370 Y N 0.537 120.799 120.300 -0.064 0.000 2.516 370 Y HA 0.169 4.719 4.550 -0.000 0.000 0.291 370 Y C 2.063 177.996 175.900 0.054 0.000 1.131 370 Y CA 0.999 59.060 58.100 -0.065 0.000 1.281 370 Y CB -0.959 37.353 38.460 -0.247 0.000 1.013 370 Y HN 0.086 nan 8.280 nan 0.000 0.554 371 G N -0.090 108.872 108.800 0.270 0.000 2.562 371 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.250 371 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.250 371 G C 0.539 175.695 174.900 0.428 0.000 1.269 371 G CA 0.385 45.703 45.100 0.364 0.000 0.919 371 G HN 0.276 nan 8.290 nan 0.000 0.574 372 Y N 1.273 121.736 120.300 0.272 0.000 2.200 372 Y HA 0.058 4.608 4.550 -0.000 0.000 0.290 372 Y C 2.992 179.012 175.900 0.199 0.000 1.137 372 Y CA 2.533 60.757 58.100 0.207 0.000 1.163 372 Y CB 0.110 38.647 38.460 0.129 0.000 0.988 372 Y HN 0.476 nan 8.280 nan 0.000 0.518 373 E N -0.973 119.391 120.200 0.273 0.000 2.358 373 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 373 E C -0.240 176.471 176.600 0.186 0.000 1.010 373 E CA 0.597 57.103 56.400 0.177 0.000 0.856 373 E CB -0.359 29.454 29.700 0.189 0.000 0.795 373 E HN 0.433 nan 8.360 nan 0.000 0.504 374 Y N 0.000 120.330 120.300 0.050 0.000 2.660 374 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 374 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 374 Y CB 0.000 38.418 38.460 -0.070 0.000 1.050 374 Y HN 0.000 nan 8.280 nan 0.000 0.758