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 2r45_1_A DATA FIRST_RESID 1 DATA SEQUENCE METKDLIVIG GGINGAGIAA DAAGRGLSVL MLEAQDLACA TSSASSKLIH DATA SEQUENCE GGLRYLEHYE FRLVSEALAE REVLLKMAPH IAFPMRFRLP HRPHLRPAWM DATA SEQUENCE IRIGLFMYDH LGKRTSLPGS TGLRFGANSV LKPEIKRGFE YSDCWVDDAR DATA SEQUENCE LVLANAQMVV RKGGEVLTRT RATSARRENG LWIVEAEDID TGKKYSWQAR DATA SEQUENCE GLVNATGPWV KQFFDDGMHL PSPYGIRLIK GSHIVVPRVH TQKQAYILQN DATA SEQUENCE EDKRIVFVIP WMDEFSIIGT TDVEYKGDPK AVKIEESEIN YLLNVYNTHF DATA SEQUENCE KKQLSRDDIV WTYSGVRPLC DDESDSPQAI TRDYTLDIHD ENGKAPLLSV DATA SEQUENCE FGGKLTTYRK LAEHALEKLT PYYQGIGPAW TKESVLPGGA IEGDRDDYAA DATA SEQUENCE RLRRRYPFLT ESLARHYART YGSNSELLLG NAGTVSDLGE DFGHEFYEAE DATA SEQUENCE LKYLVDHEWV RRADDALWRR TKQGMWLNAD QQSRVSQWLV EYTQQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.348 55.300 0.081 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 E N -0.633 119.627 120.200 0.099 0.000 5.246 2 E HA -0.233 4.126 4.350 0.015 0.000 0.171 2 E C -0.561 176.138 176.600 0.165 0.000 1.393 2 E CA 2.824 59.308 56.400 0.140 0.000 2.071 2 E CB -1.780 27.997 29.700 0.128 0.000 1.932 2 E HN 0.720 nan 8.360 nan 0.000 0.291 3 T N 2.998 117.633 114.554 0.134 0.000 2.738 3 T HA 0.241 4.600 4.350 0.015 0.000 0.293 3 T C -0.040 174.736 174.700 0.127 0.000 0.913 3 T CA -0.444 61.742 62.100 0.144 0.000 1.103 3 T CB 0.775 69.720 68.868 0.127 0.000 0.880 3 T HN 0.139 nan 8.240 nan 0.000 0.526 4 K N 2.943 123.417 120.400 0.123 0.000 2.202 4 K HA 0.175 4.504 4.320 0.015 0.000 0.264 4 K C 0.720 177.386 176.600 0.109 0.000 1.010 4 K CA -0.641 55.688 56.287 0.070 0.000 0.940 4 K CB 0.892 33.390 32.500 -0.003 0.000 0.983 4 K HN 0.417 nan 8.250 nan 0.000 0.475 5 D N 0.217 120.667 120.400 0.083 0.000 2.144 5 D HA -0.071 4.578 4.640 0.015 0.000 0.200 5 D C 0.138 176.552 176.300 0.190 0.000 0.978 5 D CA 1.127 55.234 54.000 0.179 0.000 0.833 5 D CB 0.164 40.947 40.800 -0.028 0.000 0.961 5 D HN 0.125 nan 8.370 nan 0.000 0.470 6 L N 0.356 121.593 121.223 0.022 0.000 2.505 6 L HA 0.374 4.723 4.340 0.015 0.000 0.266 6 L C -1.489 175.322 176.870 -0.098 0.000 0.954 6 L CA -0.393 54.436 54.840 -0.018 0.000 0.852 6 L CB 1.929 43.923 42.059 -0.107 0.000 1.282 6 L HN -0.229 nan 8.230 nan 0.000 0.403 7 I N 5.320 125.815 120.570 -0.125 0.000 2.336 7 I HA 0.437 4.615 4.170 0.015 0.000 0.292 7 I C -0.548 175.420 176.117 -0.249 0.000 0.991 7 I CA -0.855 60.315 61.300 -0.218 0.000 1.227 7 I CB 1.754 39.620 38.000 -0.225 0.000 1.366 7 I HN 0.240 nan 8.210 nan 0.000 0.466 8 V N 7.839 127.595 119.914 -0.262 0.000 2.350 8 V HA 0.364 4.493 4.120 0.015 0.000 0.276 8 V C 0.176 176.080 176.094 -0.316 0.000 1.028 8 V CA -0.395 61.748 62.300 -0.261 0.000 0.860 8 V CB 1.208 32.902 31.823 -0.215 0.000 0.990 8 V HN 0.468 nan 8.190 nan 0.000 0.453 9 I N 4.719 125.072 120.570 -0.362 0.000 2.312 9 I HA 0.723 4.902 4.170 0.015 0.000 0.290 9 I C 0.677 176.567 176.117 -0.379 0.000 1.008 9 I CA -0.007 61.030 61.300 -0.437 0.000 1.226 9 I CB 1.316 38.919 38.000 -0.661 0.000 1.371 9 I HN 0.839 nan 8.210 nan 0.000 0.468 10 G N 3.635 112.237 108.800 -0.330 0.000 3.160 10 G HA2 0.138 4.106 3.960 0.015 0.000 0.573 10 G HA3 0.138 4.106 3.960 0.015 0.000 0.573 10 G C -0.220 174.537 174.900 -0.238 0.000 1.286 10 G CA -0.531 44.412 45.100 -0.261 0.000 1.151 10 G HN 0.929 nan 8.290 nan 0.000 0.555 11 G N 0.627 109.288 108.800 -0.231 0.000 4.433 11 G HA2 0.684 4.653 3.960 0.015 0.000 0.304 11 G HA3 0.684 4.653 3.960 0.015 0.000 0.304 11 G C 0.807 175.596 174.900 -0.185 0.000 1.254 11 G CA 0.864 45.827 45.100 -0.229 0.000 0.999 11 G HN 1.182 nan 8.290 nan 0.000 0.576 12 G N 0.105 108.816 108.800 -0.148 0.000 2.494 12 G HA2 0.338 4.307 3.960 0.015 0.000 0.270 12 G HA3 0.338 4.307 3.960 0.015 0.000 0.270 12 G C 1.010 175.809 174.900 -0.169 0.000 1.423 12 G CA -0.443 44.580 45.100 -0.129 0.000 1.055 12 G HN 0.126 nan 8.290 nan 0.000 0.536 13 I N -0.143 120.317 120.570 -0.183 0.000 2.315 13 I HA -0.117 4.062 4.170 0.015 0.000 0.248 13 I C 2.217 178.207 176.117 -0.212 0.000 1.117 13 I CA 1.403 62.532 61.300 -0.285 0.000 1.404 13 I CB -0.499 37.299 38.000 -0.336 0.000 1.071 13 I HN 0.563 nan 8.210 nan 0.000 0.419 14 N N -0.208 118.418 118.700 -0.123 0.000 2.207 14 N HA -0.047 4.702 4.740 0.015 0.000 0.182 14 N C 1.928 177.383 175.510 -0.091 0.000 1.020 14 N CA 0.977 53.981 53.050 -0.076 0.000 0.858 14 N CB -0.488 37.946 38.487 -0.088 0.000 0.991 14 N HN 0.458 nan 8.380 nan 0.000 0.427 15 G N 0.839 109.564 108.800 -0.126 0.000 2.433 15 G HA2 -0.227 3.742 3.960 0.015 0.000 0.216 15 G HA3 -0.227 3.742 3.960 0.015 0.000 0.216 15 G C 1.591 176.406 174.900 -0.143 0.000 1.186 15 G CA 0.903 45.914 45.100 -0.147 0.000 0.779 15 G HN 0.367 nan 8.290 nan 0.000 0.543 16 A N 0.702 123.423 122.820 -0.164 0.000 1.940 16 A HA 0.143 4.472 4.320 0.015 0.000 0.219 16 A C 2.660 180.189 177.584 -0.090 0.000 1.176 16 A CA 2.174 54.114 52.037 -0.161 0.000 0.631 16 A CB -0.934 17.945 19.000 -0.203 0.000 0.814 16 A HN 0.549 nan 8.150 nan 0.000 0.446 17 G N -0.352 108.419 108.800 -0.049 0.000 2.408 17 G HA2 -0.055 3.914 3.960 0.015 0.000 0.215 17 G HA3 -0.055 3.914 3.960 0.015 0.000 0.215 17 G C 1.505 176.437 174.900 0.053 0.000 1.156 17 G CA 0.928 46.102 45.100 0.123 0.000 0.793 17 G HN 0.458 nan 8.290 nan 0.000 0.535 18 I N 1.419 121.985 120.570 -0.006 0.000 2.202 18 I HA -0.134 4.045 4.170 0.015 0.000 0.242 18 I C 3.273 179.374 176.117 -0.026 0.000 1.091 18 I CA 1.037 62.319 61.300 -0.029 0.000 1.368 18 I CB -0.154 37.816 38.000 -0.051 0.000 1.058 18 I HN 0.220 nan 8.210 nan 0.000 0.410 19 A N 0.694 123.482 122.820 -0.053 0.000 1.902 19 A HA -0.186 4.143 4.320 0.015 0.000 0.217 19 A C 2.542 180.130 177.584 0.007 0.000 1.181 19 A CA 1.903 53.905 52.037 -0.059 0.000 0.623 19 A CB -0.933 17.998 19.000 -0.114 0.000 0.818 19 A HN 0.433 nan 8.150 nan 0.000 0.443 20 A N -0.121 122.723 122.820 0.041 0.000 1.883 20 A HA -0.250 4.079 4.320 0.015 0.000 0.217 20 A C 1.988 179.739 177.584 0.278 0.000 1.186 20 A CA 2.133 54.255 52.037 0.141 0.000 0.624 20 A CB -0.641 18.436 19.000 0.128 0.000 0.822 20 A HN 0.547 nan 8.150 nan 0.000 0.444 21 D N -0.075 120.425 120.400 0.167 0.000 2.084 21 D HA -0.076 4.572 4.640 0.015 0.000 0.194 21 D C 2.198 178.691 176.300 0.321 0.000 0.990 21 D CA 1.681 55.810 54.000 0.216 0.000 0.826 21 D CB -0.342 40.440 40.800 -0.030 0.000 0.971 21 D HN 0.303 nan 8.370 nan 0.000 0.453 22 A N 1.123 124.021 122.820 0.129 0.000 1.892 22 A HA -0.113 4.216 4.320 0.015 0.000 0.218 22 A C 2.483 180.089 177.584 0.036 0.000 1.188 22 A CA 2.961 55.025 52.037 0.045 0.000 0.631 22 A CB -1.120 17.848 19.000 -0.054 0.000 0.822 22 A HN 0.351 nan 8.150 nan 0.000 0.447 23 A N -0.803 122.045 122.820 0.047 0.000 1.940 23 A HA 0.094 4.422 4.320 0.015 0.000 0.219 23 A C 2.219 179.775 177.584 -0.047 0.000 1.176 23 A CA 1.859 53.896 52.037 -0.000 0.000 0.631 23 A CB -1.180 17.828 19.000 0.013 0.000 0.814 23 A HN 0.910 nan 8.150 nan 0.000 0.446 24 G N -1.506 107.294 108.800 -0.001 0.000 3.026 24 G HA2 0.122 4.090 3.960 0.015 0.000 0.208 24 G HA3 0.122 4.090 3.960 0.015 0.000 0.208 24 G C 1.134 175.743 174.900 -0.485 0.000 1.169 24 G CA -0.041 44.766 45.100 -0.488 0.000 0.788 24 G HN 0.523 nan 8.290 nan 0.000 0.533 25 R N -0.480 119.970 120.500 -0.082 0.000 2.577 25 R HA 0.291 4.640 4.340 0.015 0.000 0.344 25 R C 1.440 177.706 176.300 -0.056 0.000 1.037 25 R CA 0.307 56.389 56.100 -0.031 0.000 1.102 25 R CB 0.703 31.062 30.300 0.097 0.000 1.313 25 R HN 0.249 nan 8.270 nan 0.000 0.561 26 G N 1.186 109.929 108.800 -0.095 0.000 2.176 26 G HA2 -0.260 3.708 3.960 0.015 0.000 0.253 26 G HA3 -0.260 3.708 3.960 0.015 0.000 0.253 26 G C 0.204 175.062 174.900 -0.069 0.000 0.979 26 G CA -0.286 44.770 45.100 -0.073 0.000 0.641 26 G HN 0.164 nan 8.290 nan 0.000 0.530 27 L N 2.050 123.211 121.223 -0.104 0.000 2.426 27 L HA 0.431 4.780 4.340 0.015 0.000 0.271 27 L C 1.023 177.835 176.870 -0.097 0.000 1.169 27 L CA 0.011 54.763 54.840 -0.147 0.000 0.836 27 L CB 1.029 42.911 42.059 -0.295 0.000 1.112 27 L HN 0.322 nan 8.230 nan 0.000 0.465 28 S N 2.236 117.895 115.700 -0.068 0.000 2.465 28 S HA 0.323 4.802 4.470 0.015 0.000 0.280 28 S C -0.172 174.379 174.600 -0.082 0.000 1.232 28 S CA -0.816 57.353 58.200 -0.052 0.000 1.066 28 S CB 0.921 64.112 63.200 -0.015 0.000 0.929 28 S HN 0.477 nan 8.310 nan 0.000 0.494 29 V N 4.223 124.081 119.914 -0.094 0.000 2.540 29 V HA 0.771 4.900 4.120 0.015 0.000 0.302 29 V C -0.897 175.099 176.094 -0.165 0.000 1.035 29 V CA -1.137 61.087 62.300 -0.127 0.000 0.873 29 V CB 1.536 33.288 31.823 -0.118 0.000 0.992 29 V HN 0.822 nan 8.190 nan 0.000 0.428 30 L N 7.003 128.083 121.223 -0.239 0.000 2.325 30 L HA 0.697 5.046 4.340 0.015 0.000 0.281 30 L C -0.421 176.244 176.870 -0.341 0.000 1.004 30 L CA -0.403 54.230 54.840 -0.344 0.000 0.823 30 L CB 1.548 43.274 42.059 -0.555 0.000 1.236 30 L HN 0.968 nan 8.230 nan 0.000 0.415 31 M N 5.177 124.586 119.600 -0.318 0.000 2.205 31 M HA 0.515 5.003 4.480 0.015 0.000 0.344 31 M C -1.793 174.291 176.300 -0.360 0.000 1.085 31 M CA -0.596 54.515 55.300 -0.315 0.000 1.001 31 M CB 1.077 33.506 32.600 -0.286 0.000 1.626 31 M HN 0.526 nan 8.290 nan 0.000 0.442 32 L N 4.486 125.493 121.223 -0.361 0.000 2.313 32 L HA 0.545 4.894 4.340 0.015 0.000 0.283 32 L C -0.799 175.884 176.870 -0.311 0.000 1.013 32 L CA -0.076 54.555 54.840 -0.348 0.000 0.816 32 L CB 1.620 43.471 42.059 -0.347 0.000 1.236 32 L HN 0.695 nan 8.230 nan 0.000 0.419 33 E N 2.119 122.150 120.200 -0.282 0.000 2.218 33 E HA 0.614 4.972 4.350 0.015 0.000 0.263 33 E C 0.226 176.697 176.600 -0.215 0.000 0.879 33 E CA -0.218 56.027 56.400 -0.259 0.000 0.762 33 E CB 1.765 31.308 29.700 -0.261 0.000 1.166 33 E HN 0.592 nan 8.360 nan 0.000 0.415 34 A N 4.335 127.012 122.820 -0.239 0.000 1.933 34 A HA -0.149 4.179 4.320 0.015 0.000 0.218 34 A C 1.593 179.086 177.584 -0.151 0.000 1.175 34 A CA 1.757 53.670 52.037 -0.207 0.000 0.628 34 A CB -0.142 18.678 19.000 -0.300 0.000 0.814 34 A HN 0.702 nan 8.150 nan 0.000 0.444 35 Q N -1.807 117.902 119.800 -0.152 0.000 1.989 35 Q HA 0.186 4.535 4.340 0.015 0.000 0.166 35 Q C -0.933 175.033 176.000 -0.057 0.000 0.536 35 Q CA -0.044 55.705 55.803 -0.089 0.000 0.651 35 Q CB 0.589 29.275 28.738 -0.088 0.000 1.468 35 Q HN 0.449 nan 8.270 nan 0.000 0.350 36 D N -0.173 120.198 120.400 -0.048 0.000 2.490 36 D HA 0.365 5.014 4.640 0.015 0.000 0.232 36 D C -0.886 175.377 176.300 -0.061 0.000 1.053 36 D CA -0.551 53.436 54.000 -0.021 0.000 0.914 36 D CB 1.360 42.181 40.800 0.035 0.000 1.431 36 D HN 0.273 nan 8.370 nan 0.000 0.483 37 L N 1.964 123.141 121.223 -0.076 0.000 2.559 37 L HA 0.231 4.579 4.340 0.015 0.000 0.282 37 L C 1.375 178.208 176.870 -0.060 0.000 1.232 37 L CA 0.430 55.202 54.840 -0.112 0.000 0.885 37 L CB 0.145 42.125 42.059 -0.133 0.000 1.131 37 L HN 0.774 nan 8.230 nan 0.000 0.498 38 A N 1.653 124.425 122.820 -0.081 0.000 2.816 38 A HA -0.268 4.061 4.320 0.015 0.000 0.270 38 A C 1.552 179.128 177.584 -0.012 0.000 1.413 38 A CA 1.104 53.110 52.037 -0.052 0.000 0.866 38 A CB -2.318 16.651 19.000 -0.052 0.000 1.032 38 A HN 1.126 nan 8.150 nan 0.000 0.642 39 C N -2.986 116.310 119.300 -0.008 0.000 2.472 39 C HA 0.521 4.990 4.460 0.015 0.000 0.278 39 C C 1.927 176.949 174.990 0.053 0.000 1.447 39 C CA 0.766 59.798 59.018 0.023 0.000 1.773 39 C CB -1.564 26.182 27.740 0.011 0.000 1.793 39 C HN 1.702 nan 8.230 nan 0.000 0.544 40 A N 1.466 124.328 122.820 0.070 0.000 3.245 40 A HA 0.444 4.773 4.320 0.015 0.000 0.202 40 A C 1.872 179.490 177.584 0.057 0.000 1.796 40 A CA 0.807 52.922 52.037 0.129 0.000 1.861 40 A CB -1.029 18.171 19.000 0.333 0.000 1.445 40 A HN 0.261 nan 8.150 nan 0.000 0.438 41 T N 0.916 115.500 114.554 0.050 0.000 2.881 41 T HA -0.049 4.310 4.350 0.015 0.000 0.270 41 T C 1.701 176.390 174.700 -0.018 0.000 1.068 41 T CA 1.823 63.922 62.100 -0.001 0.000 1.131 41 T CB -0.239 68.618 68.868 -0.017 0.000 0.871 41 T HN 0.334 nan 8.240 nan 0.000 0.479 42 S N 1.399 117.081 115.700 -0.030 0.000 2.603 42 S HA 0.035 4.514 4.470 0.015 0.000 0.220 42 S C 1.917 176.469 174.600 -0.080 0.000 0.967 42 S CA 0.538 58.697 58.200 -0.069 0.000 0.920 42 S CB -0.111 63.032 63.200 -0.094 0.000 0.773 42 S HN 0.683 nan 8.310 nan 0.000 0.529 43 S N -0.023 115.643 115.700 -0.057 0.000 2.578 43 S HA 0.534 5.013 4.470 0.015 0.000 0.231 43 S C 0.819 175.344 174.600 -0.125 0.000 0.994 43 S CA -0.016 58.137 58.200 -0.077 0.000 0.956 43 S CB 0.545 63.731 63.200 -0.023 0.000 0.870 43 S HN 0.325 nan 8.310 nan 0.000 0.494 44 A N 1.473 124.263 122.820 -0.050 0.000 2.589 44 A HA 0.617 4.946 4.320 0.015 0.000 0.283 44 A C 0.878 178.556 177.584 0.157 0.000 1.187 44 A CA 0.029 52.112 52.037 0.076 0.000 0.957 44 A CB -0.116 18.936 19.000 0.088 0.000 1.175 44 A HN 0.595 nan 8.150 nan 0.000 0.532 45 S N -0.742 114.960 115.700 0.004 0.000 2.661 45 S HA 0.290 4.769 4.470 0.015 0.000 0.265 45 S C 0.930 175.441 174.600 -0.148 0.000 1.225 45 S CA 0.498 58.688 58.200 -0.016 0.000 0.986 45 S CB 0.944 64.097 63.200 -0.078 0.000 1.008 45 S HN 0.192 nan 8.310 nan 0.000 0.565 46 S N 0.427 116.067 115.700 -0.100 0.000 2.603 46 S HA 0.149 4.627 4.470 0.015 0.000 0.220 46 S C -0.030 174.408 174.600 -0.270 0.000 0.967 46 S CA 0.161 58.277 58.200 -0.140 0.000 0.920 46 S CB -0.702 62.543 63.200 0.075 0.000 0.773 46 S HN 0.789 nan 8.310 nan 0.000 0.529 47 K N 0.359 120.541 120.400 -0.364 0.000 3.167 47 K HA -0.115 4.214 4.320 0.015 0.000 0.272 47 K C -0.988 175.158 176.600 -0.757 0.000 1.137 47 K CA 0.430 56.317 56.287 -0.667 0.000 0.800 47 K CB -1.947 30.002 32.500 -0.919 0.000 1.253 47 K HN 0.330 nan 8.250 nan 0.000 0.497 48 L N 0.658 121.616 121.223 -0.442 0.000 2.365 48 L HA 0.560 4.908 4.340 0.015 0.000 0.273 48 L C 0.065 176.846 176.870 -0.147 0.000 1.000 48 L CA -1.093 53.551 54.840 -0.326 0.000 0.819 48 L CB 1.670 43.430 42.059 -0.497 0.000 1.284 48 L HN 0.034 nan 8.230 nan 0.000 0.418 49 I N 3.598 124.130 120.570 -0.063 0.000 2.307 49 I HA 0.247 4.426 4.170 0.015 0.000 0.287 49 I C -0.341 175.850 176.117 0.123 0.000 1.054 49 I CA -0.395 60.930 61.300 0.043 0.000 1.218 49 I CB 0.154 38.155 38.000 0.001 0.000 1.398 49 I HN 0.546 nan 8.210 nan 0.000 0.475 50 H N 3.533 122.574 119.070 -0.049 0.000 2.834 50 H HA 0.512 5.077 4.556 0.015 0.000 0.369 50 H C 0.637 175.968 175.328 0.005 0.000 1.174 50 H CA -1.412 54.616 56.048 -0.034 0.000 1.165 50 H CB 1.193 30.896 29.762 -0.097 0.000 1.820 50 H HN 0.426 nan 8.280 nan 0.000 0.558 51 G N -0.417 108.324 108.800 -0.099 0.000 2.421 51 G HA2 0.242 4.210 3.960 0.015 0.000 0.217 51 G HA3 0.242 4.210 3.960 0.015 0.000 0.217 51 G C 0.784 175.600 174.900 -0.140 0.000 1.143 51 G CA 0.254 45.234 45.100 -0.201 0.000 0.784 51 G HN 1.446 nan 8.290 nan 0.000 0.541 52 G N -0.592 108.090 108.800 -0.197 0.000 3.030 52 G HA2 -0.065 3.904 3.960 0.015 0.000 0.233 52 G HA3 -0.065 3.904 3.960 0.015 0.000 0.233 52 G C 0.570 175.266 174.900 -0.341 0.000 1.091 52 G CA 0.184 44.942 45.100 -0.569 0.000 1.113 52 G HN 0.576 nan 8.290 nan 0.000 0.556 53 L N 1.344 122.406 121.223 -0.268 0.000 2.042 53 L HA -0.041 4.308 4.340 0.015 0.000 0.210 53 L C 2.951 179.605 176.870 -0.360 0.000 1.076 53 L CA 3.084 57.625 54.840 -0.498 0.000 0.749 53 L CB -0.240 41.300 42.059 -0.865 0.000 0.893 53 L HN 0.711 nan 8.230 nan 0.000 0.432 54 R N -1.952 118.324 120.500 -0.373 0.000 2.189 54 R HA -0.196 4.153 4.340 0.015 0.000 0.223 54 R C 1.713 177.942 176.300 -0.119 0.000 1.092 54 R CA 1.536 57.479 56.100 -0.262 0.000 0.989 54 R CB -0.875 29.312 30.300 -0.189 0.000 0.876 54 R HN 0.379 nan 8.270 nan 0.000 0.457 55 Y N 1.384 121.653 120.300 -0.052 0.000 2.509 55 Y HA 0.075 4.634 4.550 0.015 0.000 0.293 55 Y C 2.112 177.906 175.900 -0.177 0.000 1.133 55 Y CA -0.268 57.803 58.100 -0.047 0.000 1.283 55 Y CB -0.516 37.925 38.460 -0.031 0.000 1.001 55 Y HN -0.039 nan 8.280 nan 0.000 0.555 56 L N -0.072 121.106 121.223 -0.075 0.000 2.042 56 L HA -0.219 4.129 4.340 0.015 0.000 0.210 56 L C 2.287 178.934 176.870 -0.372 0.000 1.076 56 L CA 1.490 56.234 54.840 -0.159 0.000 0.749 56 L CB -0.565 41.492 42.059 -0.005 0.000 0.893 56 L HN 0.223 nan 8.230 nan 0.000 0.432 57 E N -0.385 119.552 120.200 -0.438 0.000 2.147 57 E HA -0.245 4.114 4.350 0.015 0.000 0.199 57 E C 1.466 177.454 176.600 -1.021 0.000 1.005 57 E CA 1.286 57.273 56.400 -0.688 0.000 0.810 57 E CB -0.198 29.094 29.700 -0.680 0.000 0.736 57 E HN 0.647 nan 8.360 nan 0.000 0.460 58 H N -1.315 117.433 119.070 -0.537 0.000 2.517 58 H HA 0.087 4.652 4.556 0.015 0.000 0.282 58 H C -0.282 174.815 175.328 -0.385 0.000 1.023 58 H CA 0.008 55.799 56.048 -0.429 0.000 1.169 58 H CB -0.038 29.608 29.762 -0.194 0.000 1.454 58 H HN 0.283 nan 8.280 nan 0.000 0.556 59 Y N 0.159 120.277 120.300 -0.303 0.000 3.929 59 Y HA -0.219 4.340 4.550 0.014 0.000 0.225 59 Y C 0.190 175.568 175.900 -0.869 0.000 1.200 59 Y CA 0.065 57.724 58.100 -0.736 0.000 1.791 59 Y CB -1.982 36.329 38.460 -0.248 0.000 1.561 59 Y HN 0.233 nan 8.280 nan 0.000 0.657 60 E N 0.702 120.601 120.200 -0.501 0.000 2.261 60 E HA 0.103 4.461 4.350 0.015 0.000 0.308 60 E C 0.435 176.930 176.600 -0.175 0.000 1.400 60 E CA -0.020 56.232 56.400 -0.247 0.000 1.542 60 E CB -0.379 29.250 29.700 -0.117 0.000 1.369 60 E HN 0.458 nan 8.360 nan 0.000 0.493 61 F N 0.168 120.177 119.950 0.099 0.000 2.293 61 F HA -0.018 4.517 4.527 0.014 0.000 0.297 61 F C 2.499 178.328 175.800 0.047 0.000 1.089 61 F CA 0.451 58.501 58.000 0.084 0.000 1.377 61 F CB -0.252 38.802 39.000 0.090 0.000 1.051 61 F HN 0.208 nan 8.300 nan 0.000 0.511 62 R N 0.719 121.319 120.500 0.168 0.000 2.070 62 R HA -0.185 4.164 4.340 0.015 0.000 0.233 62 R C 2.257 178.586 176.300 0.049 0.000 1.137 62 R CA 1.674 57.823 56.100 0.081 0.000 0.945 62 R CB -0.851 29.461 30.300 0.020 0.000 0.845 62 R HN 0.327 nan 8.270 nan 0.000 0.430 63 L N 0.794 122.027 121.223 0.017 0.000 1.994 63 L HA -0.141 4.208 4.340 0.015 0.000 0.208 63 L C 2.288 179.196 176.870 0.063 0.000 1.071 63 L CA 1.599 56.450 54.840 0.018 0.000 0.745 63 L CB -0.625 41.416 42.059 -0.028 0.000 0.892 63 L HN -0.023 nan 8.230 nan 0.000 0.431 64 V N 0.039 120.011 119.914 0.097 0.000 2.287 64 V HA -0.300 3.828 4.120 0.015 0.000 0.248 64 V C 2.837 178.956 176.094 0.041 0.000 1.053 64 V CA 1.926 64.287 62.300 0.102 0.000 1.027 64 V CB -1.218 30.703 31.823 0.163 0.000 0.646 64 V HN 0.775 nan 8.190 nan 0.000 0.447 65 S N 0.292 116.040 115.700 0.079 0.000 2.356 65 S HA -0.317 4.162 4.470 0.015 0.000 0.223 65 S C 2.000 176.606 174.600 0.010 0.000 1.032 65 S CA 1.891 60.113 58.200 0.038 0.000 1.005 65 S CB -0.590 62.652 63.200 0.071 0.000 0.867 65 S HN 0.746 nan 8.310 nan 0.000 0.449 66 E N 1.857 122.076 120.200 0.032 0.000 2.085 66 E HA -0.160 4.199 4.350 0.015 0.000 0.194 66 E C 2.129 178.726 176.600 -0.004 0.000 0.994 66 E CA 1.216 57.633 56.400 0.027 0.000 0.801 66 E CB -0.627 29.113 29.700 0.066 0.000 0.743 66 E HN 0.681 nan 8.360 nan 0.000 0.453 67 A N 0.877 123.693 122.820 -0.007 0.000 1.930 67 A HA -0.101 4.228 4.320 0.015 0.000 0.217 67 A C 2.216 179.749 177.584 -0.085 0.000 1.175 67 A CA 1.070 53.085 52.037 -0.037 0.000 0.627 67 A CB -0.600 18.378 19.000 -0.037 0.000 0.815 67 A HN 0.323 nan 8.150 nan 0.000 0.443 68 L N -0.639 120.506 121.223 -0.129 0.000 2.012 68 L HA -0.239 4.110 4.340 0.015 0.000 0.210 68 L C 3.106 179.905 176.870 -0.118 0.000 1.073 68 L CA 1.308 56.033 54.840 -0.192 0.000 0.748 68 L CB -0.585 41.309 42.059 -0.275 0.000 0.891 68 L HN 0.426 nan 8.230 nan 0.000 0.431 69 A N -0.743 122.029 122.820 -0.079 0.000 1.933 69 A HA -0.188 4.141 4.320 0.015 0.000 0.218 69 A C 2.201 179.754 177.584 -0.052 0.000 1.175 69 A CA 1.445 53.449 52.037 -0.055 0.000 0.628 69 A CB -0.339 18.640 19.000 -0.035 0.000 0.814 69 A HN 0.336 nan 8.150 nan 0.000 0.444 70 E N 0.052 120.217 120.200 -0.058 0.000 2.204 70 E HA -0.117 4.242 4.350 0.015 0.000 0.194 70 E C 2.164 178.737 176.600 -0.045 0.000 0.989 70 E CA 0.570 56.931 56.400 -0.065 0.000 0.824 70 E CB -0.320 29.332 29.700 -0.079 0.000 0.756 70 E HN 0.640 nan 8.360 nan 0.000 0.477 71 R N 0.633 121.110 120.500 -0.039 0.000 2.094 71 R HA -0.172 4.177 4.340 0.015 0.000 0.239 71 R C 2.294 178.593 176.300 -0.002 0.000 1.137 71 R CA 1.665 57.756 56.100 -0.015 0.000 0.943 71 R CB -0.287 30.003 30.300 -0.017 0.000 0.850 71 R HN 0.245 nan 8.270 nan 0.000 0.433 72 E N 0.115 120.310 120.200 -0.009 0.000 2.106 72 E HA -0.136 4.223 4.350 0.015 0.000 0.192 72 E C 2.083 178.684 176.600 0.002 0.000 0.984 72 E CA 1.178 57.581 56.400 0.004 0.000 0.806 72 E CB 0.047 29.748 29.700 0.001 0.000 0.750 72 E HN 0.097 nan 8.360 nan 0.000 0.458 73 V N 1.078 120.981 119.914 -0.018 0.000 2.332 73 V HA -0.273 3.856 4.120 0.015 0.000 0.248 73 V C 2.169 178.255 176.094 -0.013 0.000 1.055 73 V CA 1.384 63.668 62.300 -0.027 0.000 1.038 73 V CB -0.371 31.414 31.823 -0.064 0.000 0.651 73 V HN 0.219 nan 8.190 nan 0.000 0.450 74 L N -0.950 120.268 121.223 -0.007 0.000 2.056 74 L HA -0.078 4.271 4.340 0.015 0.000 0.207 74 L C 2.235 179.132 176.870 0.044 0.000 1.078 74 L CA 1.547 56.401 54.840 0.024 0.000 0.749 74 L CB -0.834 41.245 42.059 0.035 0.000 0.901 74 L HN 0.218 nan 8.230 nan 0.000 0.433 75 L N -0.756 120.493 121.223 0.045 0.000 2.089 75 L HA -0.322 4.027 4.340 0.015 0.000 0.213 75 L C 2.371 179.287 176.870 0.076 0.000 1.079 75 L CA 1.559 56.441 54.840 0.070 0.000 0.758 75 L CB -0.430 41.673 42.059 0.073 0.000 0.891 75 L HN 0.325 nan 8.230 nan 0.000 0.433 76 K N -0.976 119.459 120.400 0.059 0.000 2.211 76 K HA 0.027 4.356 4.320 0.015 0.000 0.201 76 K C 2.099 178.740 176.600 0.068 0.000 1.052 76 K CA 0.685 57.008 56.287 0.060 0.000 0.973 76 K CB 0.043 32.570 32.500 0.044 0.000 0.766 76 K HN 0.242 nan 8.250 nan 0.000 0.466 77 M N 0.299 119.936 119.600 0.063 0.000 2.159 77 M HA -0.057 4.432 4.480 0.015 0.000 0.263 77 M C 1.003 177.377 176.300 0.123 0.000 1.063 77 M CA 1.155 56.501 55.300 0.076 0.000 1.110 77 M CB 0.010 32.647 32.600 0.062 0.000 1.374 77 M HN 0.033 nan 8.290 nan 0.000 0.411 78 A N 0.243 123.143 122.820 0.134 0.000 3.365 78 A HA 0.368 4.697 4.320 0.015 0.000 0.258 78 A C -1.991 175.699 177.584 0.178 0.000 0.964 78 A CA -0.881 51.273 52.037 0.195 0.000 0.988 78 A CB -0.104 18.945 19.000 0.081 0.000 1.193 78 A HN 0.091 nan 8.150 nan 0.000 0.508 79 P HA -0.166 nan 4.420 nan 0.000 0.230 79 P C 1.064 178.486 177.300 0.204 0.000 1.158 79 P CA 1.148 64.354 63.100 0.177 0.000 0.769 79 P CB -0.210 31.571 31.700 0.135 0.000 0.807 80 H N 0.852 119.952 119.070 0.051 0.000 2.428 80 H HA -0.007 4.558 4.556 0.015 0.000 0.296 80 H C 1.649 177.052 175.328 0.124 0.000 1.062 80 H CA 1.138 57.212 56.048 0.042 0.000 1.350 80 H CB -0.974 28.768 29.762 -0.034 0.000 1.403 80 H HN 0.272 nan 8.280 nan 0.000 0.533 81 I N -2.370 117.984 120.570 -0.360 0.000 4.154 81 I HA 0.634 4.813 4.170 0.015 0.000 0.334 81 I C 0.567 176.769 176.117 0.142 0.000 1.371 81 I CA -0.442 60.770 61.300 -0.146 0.000 1.110 81 I CB 0.614 38.392 38.000 -0.369 0.000 1.085 81 I HN 0.218 nan 8.210 nan 0.000 0.398 82 A N 1.986 124.902 122.820 0.160 0.000 2.386 82 A HA 0.846 5.175 4.320 0.015 0.000 0.311 82 A C -0.991 176.770 177.584 0.295 0.000 1.068 82 A CA -0.419 51.698 52.037 0.134 0.000 0.743 82 A CB 1.261 20.284 19.000 0.038 0.000 1.258 82 A HN 0.426 nan 8.150 nan 0.000 0.429 83 F N -0.475 119.593 119.950 0.197 0.000 2.678 83 F HA 0.755 5.291 4.527 0.015 0.000 0.308 83 F C -3.343 172.561 175.800 0.173 0.000 1.118 83 F CA -2.713 55.383 58.000 0.159 0.000 0.959 83 F CB 0.761 39.842 39.000 0.135 0.000 1.305 83 F HN 0.280 nan 8.300 nan 0.000 0.443 84 P HA 0.293 nan 4.420 nan 0.000 0.269 84 P C -0.889 176.589 177.300 0.297 0.000 1.209 84 P CA -0.063 63.183 63.100 0.243 0.000 0.776 84 P CB 0.832 32.650 31.700 0.197 0.000 0.876 85 M N 2.088 121.821 119.600 0.223 0.000 2.550 85 M HA 0.435 4.924 4.480 0.015 0.000 0.292 85 M C -0.972 175.362 176.300 0.057 0.000 1.221 85 M CA -0.809 54.565 55.300 0.123 0.000 0.873 85 M CB 2.041 34.660 32.600 0.030 0.000 1.727 85 M HN 0.092 nan 8.290 nan 0.000 0.459 86 R N 2.306 122.727 120.500 -0.131 0.000 2.460 86 R HA 0.531 4.880 4.340 0.015 0.000 0.303 86 R C -1.810 174.215 176.300 -0.458 0.000 0.968 86 R CA -0.258 55.763 56.100 -0.133 0.000 0.889 86 R CB 0.967 31.225 30.300 -0.071 0.000 1.123 86 R HN 0.541 nan 8.270 nan 0.000 0.455 87 F N 2.084 121.800 119.950 -0.391 0.000 2.426 87 F HA 0.446 4.982 4.527 0.015 0.000 0.348 87 F C 0.857 176.432 175.800 -0.374 0.000 1.124 87 F CA -0.706 57.028 58.000 -0.444 0.000 1.008 87 F CB 1.329 39.878 39.000 -0.752 0.000 1.139 87 F HN 0.081 nan 8.300 nan 0.000 0.452 88 R N 3.339 123.716 120.500 -0.205 0.000 2.202 88 R HA 0.396 4.745 4.340 0.015 0.000 0.334 88 R C -0.998 175.373 176.300 0.120 0.000 1.036 88 R CA -0.903 55.111 56.100 -0.143 0.000 0.878 88 R CB 1.071 31.032 30.300 -0.566 0.000 1.067 88 R HN 0.424 nan 8.270 nan 0.000 0.457 89 L N 6.447 127.870 121.223 0.334 0.000 2.288 89 L HA 0.372 4.720 4.340 0.015 0.000 0.283 89 L C -2.448 174.703 176.870 0.468 0.000 1.072 89 L CA -2.551 52.537 54.840 0.413 0.000 0.862 89 L CB 0.750 43.099 42.059 0.483 0.000 1.245 89 L HN 0.384 nan 8.230 nan 0.000 0.432 90 P HA 0.046 nan 4.420 nan 0.000 0.267 90 P C -1.088 176.441 177.300 0.382 0.000 1.205 90 P CA 0.090 63.382 63.100 0.320 0.000 0.765 90 P CB 0.249 32.045 31.700 0.160 0.000 0.828 91 H N 4.506 123.738 119.070 0.270 0.000 2.767 91 H HA 0.226 4.791 4.556 0.015 0.000 0.316 91 H C 0.003 175.425 175.328 0.157 0.000 1.059 91 H CA 0.297 56.503 56.048 0.263 0.000 1.461 91 H CB 0.234 30.105 29.762 0.180 0.000 1.475 91 H HN 0.103 nan 8.280 nan 0.000 0.531 92 R N 7.215 127.580 120.500 -0.226 0.000 2.547 92 R HA 0.154 4.502 4.340 0.015 0.000 0.280 92 R C -2.217 173.843 176.300 -0.400 0.000 1.630 92 R CA -1.961 53.999 56.100 -0.233 0.000 1.470 92 R CB 0.828 31.058 30.300 -0.117 0.000 1.178 92 R HN 0.603 nan 8.270 nan 0.000 0.591 93 P HA -0.207 nan 4.420 nan 0.000 0.219 93 P C 1.087 178.330 177.300 -0.096 0.000 1.146 93 P CA 1.250 64.147 63.100 -0.339 0.000 0.808 93 P CB -0.043 31.567 31.700 -0.150 0.000 0.779 94 H N -0.437 118.559 119.070 -0.125 0.000 2.543 94 H HA 0.042 4.607 4.556 0.015 0.000 0.286 94 H C 1.413 176.701 175.328 -0.067 0.000 1.037 94 H CA 0.651 56.655 56.048 -0.073 0.000 1.250 94 H CB -0.443 29.280 29.762 -0.065 0.000 1.373 94 H HN 0.182 nan 8.280 nan 0.000 0.580 95 L N -0.365 120.600 121.223 -0.430 0.000 2.435 95 L HA 0.296 4.645 4.340 0.015 0.000 0.195 95 L C 0.605 177.336 176.870 -0.232 0.000 1.072 95 L CA 0.140 54.740 54.840 -0.400 0.000 0.833 95 L CB 0.462 42.248 42.059 -0.454 0.000 1.081 95 L HN -0.041 nan 8.230 nan 0.000 0.485 96 R N 0.557 120.928 120.500 -0.214 0.000 2.515 96 R HA 0.317 4.666 4.340 0.015 0.000 0.291 96 R C -2.645 173.556 176.300 -0.165 0.000 1.046 96 R CA -1.671 54.303 56.100 -0.210 0.000 0.914 96 R CB 2.083 32.255 30.300 -0.213 0.000 1.191 96 R HN -0.128 nan 8.270 nan 0.000 0.435 97 P HA 0.020 nan 4.420 nan 0.000 0.272 97 P C 0.247 177.445 177.300 -0.170 0.000 1.223 97 P CA 0.023 63.016 63.100 -0.179 0.000 0.784 97 P CB 1.152 32.634 31.700 -0.363 0.000 0.923 98 A N 4.187 127.107 122.820 0.167 0.000 1.917 98 A HA -0.181 4.148 4.320 0.015 0.000 0.219 98 A C 2.032 179.603 177.584 -0.021 0.000 1.182 98 A CA 1.814 53.900 52.037 0.081 0.000 0.633 98 A CB -1.828 17.207 19.000 0.059 0.000 0.819 98 A HN 0.849 nan 8.150 nan 0.000 0.448 99 W N -1.184 120.149 121.300 0.055 0.000 2.392 99 W HA -0.111 4.557 4.660 0.015 0.000 0.279 99 W C 1.844 178.359 176.519 -0.006 0.000 1.225 99 W CA 1.216 58.573 57.345 0.021 0.000 1.233 99 W CB -0.782 28.693 29.460 0.026 0.000 1.122 99 W HN 0.369 nan 8.180 nan 0.000 0.561 100 M N 0.877 120.020 119.600 -0.762 0.000 2.193 100 M HA -0.156 4.333 4.480 0.015 0.000 0.265 100 M C 2.061 178.143 176.300 -0.364 0.000 1.071 100 M CA 1.476 56.346 55.300 -0.717 0.000 1.140 100 M CB -0.339 31.619 32.600 -1.069 0.000 1.369 100 M HN -0.203 nan 8.290 nan 0.000 0.423 101 I N 0.717 121.045 120.570 -0.403 0.000 2.163 101 I HA -0.310 3.868 4.170 0.015 0.000 0.243 101 I C 2.317 178.207 176.117 -0.377 0.000 1.085 101 I CA 1.700 62.702 61.300 -0.497 0.000 1.347 101 I CB -1.577 35.879 38.000 -0.907 0.000 1.044 101 I HN 0.400 nan 8.210 nan 0.000 0.408 102 R N 0.183 120.542 120.500 -0.235 0.000 2.092 102 R HA -0.086 4.263 4.340 0.015 0.000 0.231 102 R C 2.235 178.573 176.300 0.063 0.000 1.119 102 R CA 0.973 57.044 56.100 -0.048 0.000 0.970 102 R CB -0.160 30.177 30.300 0.063 0.000 0.864 102 R HN 0.273 nan 8.270 nan 0.000 0.440 103 I N 0.319 120.927 120.570 0.064 0.000 2.252 103 I HA -0.126 4.053 4.170 0.015 0.000 0.245 103 I C 2.466 178.676 176.117 0.155 0.000 1.102 103 I CA 1.596 62.972 61.300 0.127 0.000 1.385 103 I CB -1.593 36.497 38.000 0.149 0.000 1.064 103 I HN 0.256 nan 8.210 nan 0.000 0.414 104 G N 0.993 109.812 108.800 0.031 0.000 2.404 104 G HA2 -0.188 3.781 3.960 0.015 0.000 0.215 104 G HA3 -0.188 3.781 3.960 0.015 0.000 0.215 104 G C 1.617 176.517 174.900 -0.001 0.000 1.174 104 G CA 0.224 45.324 45.100 0.001 0.000 0.780 104 G HN 0.192 nan 8.290 nan 0.000 0.537 105 L N -0.134 121.039 121.223 -0.082 0.000 2.127 105 L HA 0.072 4.421 4.340 0.015 0.000 0.211 105 L C 2.403 179.342 176.870 0.115 0.000 1.089 105 L CA 0.957 55.766 54.840 -0.053 0.000 0.757 105 L CB -1.120 40.887 42.059 -0.086 0.000 0.899 105 L HN 0.320 nan 8.230 nan 0.000 0.434 106 F N -0.211 119.782 119.950 0.071 0.000 2.075 106 F HA -0.260 4.276 4.527 0.015 0.000 0.297 106 F C 2.504 178.445 175.800 0.235 0.000 1.113 106 F CA 1.539 59.647 58.000 0.179 0.000 1.218 106 F CB -0.092 39.007 39.000 0.165 0.000 0.984 106 F HN -0.002 nan 8.300 nan 0.000 0.472 107 M N -1.212 118.619 119.600 0.385 0.000 2.149 107 M HA -0.268 4.221 4.480 0.015 0.000 0.261 107 M C 2.049 178.432 176.300 0.138 0.000 1.064 107 M CA 1.710 57.170 55.300 0.268 0.000 1.102 107 M CB -0.892 31.888 32.600 0.300 0.000 1.369 107 M HN 0.267 nan 8.290 nan 0.000 0.408 108 Y N 1.516 121.787 120.300 -0.049 0.000 2.242 108 Y HA -0.222 4.337 4.550 0.015 0.000 0.291 108 Y C 2.036 177.835 175.900 -0.169 0.000 1.137 108 Y CA 1.569 59.603 58.100 -0.109 0.000 1.181 108 Y CB -0.292 38.062 38.460 -0.178 0.000 0.989 108 Y HN 0.254 nan 8.280 nan 0.000 0.527 109 D N -1.573 118.718 120.400 -0.181 0.000 2.178 109 D HA -0.160 4.489 4.640 0.015 0.000 0.201 109 D C 1.522 177.388 176.300 -0.723 0.000 0.980 109 D CA 1.712 55.395 54.000 -0.528 0.000 0.842 109 D CB -0.134 40.206 40.800 -0.768 0.000 0.948 109 D HN 0.554 nan 8.370 nan 0.000 0.472 110 H N -1.550 117.370 119.070 -0.250 0.000 3.255 110 H HA 0.166 4.731 4.556 0.015 0.000 0.256 110 H C 1.678 176.935 175.328 -0.118 0.000 1.049 110 H CA -0.244 55.666 56.048 -0.229 0.000 1.202 110 H CB 0.493 30.023 29.762 -0.386 0.000 1.497 110 H HN 0.001 nan 8.280 nan 0.000 0.503 111 L N 1.264 122.489 121.223 0.003 0.000 2.191 111 L HA 0.017 4.366 4.340 0.015 0.000 0.212 111 L C 1.350 178.213 176.870 -0.012 0.000 1.103 111 L CA 1.222 56.073 54.840 0.018 0.000 0.769 111 L CB -0.275 41.819 42.059 0.058 0.000 0.908 111 L HN 0.172 nan 8.230 nan 0.000 0.438 112 G N -2.241 106.522 108.800 -0.062 0.000 2.537 112 G HA2 0.438 4.407 3.960 0.015 0.000 0.308 112 G HA3 0.438 4.407 3.960 0.015 0.000 0.308 112 G C -0.960 173.905 174.900 -0.059 0.000 1.237 112 G CA -0.657 44.407 45.100 -0.059 0.000 0.968 112 G HN -0.271 nan 8.290 nan 0.000 0.481 113 K N 0.400 120.777 120.400 -0.039 0.000 2.412 113 K HA 0.245 4.574 4.320 0.015 0.000 0.284 113 K C 0.247 176.822 176.600 -0.042 0.000 1.046 113 K CA 0.102 56.371 56.287 -0.030 0.000 0.999 113 K CB 0.493 32.985 32.500 -0.014 0.000 0.941 113 K HN 0.457 nan 8.250 nan 0.000 0.474 114 R N 3.282 123.756 120.500 -0.043 0.000 2.607 114 R HA 0.189 4.538 4.340 0.015 0.000 0.278 114 R C -0.072 176.214 176.300 -0.024 0.000 1.637 114 R CA -0.034 56.038 56.100 -0.047 0.000 1.325 114 R CB 0.522 30.768 30.300 -0.090 0.000 1.211 114 R HN 0.660 nan 8.270 nan 0.000 0.565 115 T N -0.265 114.285 114.554 -0.006 0.000 2.697 115 T HA -0.058 4.301 4.350 0.015 0.000 0.244 115 T C 1.545 176.254 174.700 0.014 0.000 1.090 115 T CA 1.071 63.175 62.100 0.007 0.000 1.255 115 T CB -0.103 68.773 68.868 0.013 0.000 0.931 115 T HN 0.362 nan 8.240 nan 0.000 0.406 116 S N 0.993 116.707 115.700 0.023 0.000 2.383 116 S HA 0.042 4.521 4.470 0.015 0.000 0.229 116 S C 0.814 175.439 174.600 0.042 0.000 1.030 116 S CA 0.666 58.887 58.200 0.036 0.000 1.002 116 S CB -0.583 62.644 63.200 0.045 0.000 0.829 116 S HN 0.250 nan 8.310 nan 0.000 0.467 117 L N 2.901 124.147 121.223 0.037 0.000 2.410 117 L HA 0.221 4.570 4.340 0.015 0.000 0.273 117 L C -2.267 174.631 176.870 0.047 0.000 1.144 117 L CA -1.876 52.996 54.840 0.053 0.000 0.863 117 L CB 0.127 42.218 42.059 0.052 0.000 1.140 117 L HN 0.026 nan 8.230 nan 0.000 0.463 118 P HA 0.087 nan 4.420 nan 0.000 0.271 118 P C 0.043 177.385 177.300 0.070 0.000 1.233 118 P CA -0.290 62.847 63.100 0.062 0.000 0.789 118 P CB 0.556 32.300 31.700 0.072 0.000 0.951 119 G N 0.077 108.911 108.800 0.056 0.000 2.557 119 G HA2 0.460 4.428 3.960 0.015 0.000 0.292 119 G HA3 0.460 4.428 3.960 0.015 0.000 0.292 119 G C -0.204 174.766 174.900 0.118 0.000 1.237 119 G CA -0.372 44.762 45.100 0.057 0.000 0.978 119 G HN 0.595 nan 8.290 nan 0.000 0.498 120 S N -1.589 114.196 115.700 0.141 0.000 2.645 120 S HA 0.741 5.220 4.470 0.015 0.000 0.266 120 S C 0.224 174.925 174.600 0.169 0.000 1.258 120 S CA 0.374 58.696 58.200 0.204 0.000 0.990 120 S CB 1.494 64.825 63.200 0.219 0.000 0.967 120 S HN 1.427 nan 8.310 nan 0.000 0.556 121 T N -2.332 112.333 114.554 0.185 0.000 2.816 121 T HA 0.727 5.086 4.350 0.015 0.000 0.299 121 T C 0.079 174.864 174.700 0.143 0.000 1.230 121 T CA -0.515 61.665 62.100 0.134 0.000 1.007 121 T CB 0.908 69.821 68.868 0.075 0.000 1.289 121 T HN 1.086 nan 8.240 nan 0.000 0.508 122 G N -0.179 108.654 108.800 0.055 0.000 2.477 122 G HA2 0.711 4.679 3.960 0.015 0.000 0.304 122 G HA3 0.711 4.679 3.960 0.015 0.000 0.304 122 G C -1.225 173.564 174.900 -0.186 0.000 1.175 122 G CA -0.999 44.055 45.100 -0.077 0.000 0.907 122 G HN 0.858 nan 8.290 nan 0.000 0.509 123 L N -0.348 120.655 121.223 -0.367 0.000 2.424 123 L HA 0.595 4.944 4.340 0.015 0.000 0.258 123 L C -0.172 176.319 176.870 -0.630 0.000 0.995 123 L CA -0.898 53.650 54.840 -0.487 0.000 0.821 123 L CB 2.786 44.456 42.059 -0.648 0.000 1.383 123 L HN 0.440 nan 8.230 nan 0.000 0.410 124 R N 0.986 121.118 120.500 -0.614 0.000 2.803 124 R HA 0.680 5.028 4.340 0.015 0.000 0.276 124 R C -1.792 174.151 176.300 -0.595 0.000 0.978 124 R CA -0.686 55.106 56.100 -0.513 0.000 0.939 124 R CB 2.391 32.547 30.300 -0.240 0.000 1.179 124 R HN 0.353 nan 8.270 nan 0.000 0.472 125 F N -0.030 119.898 119.950 -0.036 0.000 2.518 125 F HA 0.445 4.980 4.527 0.015 0.000 0.323 125 F C 0.875 176.661 175.800 -0.022 0.000 1.129 125 F CA -0.688 57.298 58.000 -0.023 0.000 0.920 125 F CB 2.198 41.184 39.000 -0.024 0.000 1.160 125 F HN 0.570 nan 8.300 nan 0.000 0.440 126 G N 0.674 109.563 108.800 0.148 0.000 2.642 126 G HA2 0.502 4.471 3.960 0.015 0.000 0.291 126 G HA3 0.502 4.471 3.960 0.015 0.000 0.291 126 G C 0.580 175.521 174.900 0.069 0.000 1.345 126 G CA -0.337 44.809 45.100 0.077 0.000 1.043 126 G HN 0.758 nan 8.290 nan 0.000 0.528 127 A N -1.114 121.731 122.820 0.042 0.000 2.209 127 A HA 0.066 4.395 4.320 0.015 0.000 0.212 127 A C 1.588 179.190 177.584 0.030 0.000 1.158 127 A CA 1.023 53.077 52.037 0.029 0.000 0.742 127 A CB -0.357 18.655 19.000 0.019 0.000 0.790 127 A HN 0.619 nan 8.150 nan 0.000 0.472 128 N N -0.391 118.334 118.700 0.042 0.000 2.187 128 N HA 0.064 4.813 4.740 0.015 0.000 0.212 128 N C 0.397 175.942 175.510 0.058 0.000 1.152 128 N CA 0.261 53.337 53.050 0.043 0.000 0.872 128 N CB 0.504 39.015 38.487 0.040 0.000 1.025 128 N HN 0.475 nan 8.380 nan 0.000 0.514 129 S N -0.185 115.559 115.700 0.073 0.000 2.626 129 S HA 0.081 4.560 4.470 0.015 0.000 0.257 129 S C 1.684 176.304 174.600 0.033 0.000 1.288 129 S CA -0.607 57.647 58.200 0.090 0.000 0.980 129 S CB 0.874 64.171 63.200 0.162 0.000 0.975 129 S HN 0.012 nan 8.310 nan 0.000 0.577 130 V N -1.392 118.530 119.914 0.013 0.000 2.951 130 V HA 0.278 4.406 4.120 0.015 0.000 0.255 130 V C 0.766 176.787 176.094 -0.121 0.000 1.088 130 V CA 0.417 62.736 62.300 0.032 0.000 1.109 130 V CB -1.284 30.623 31.823 0.141 0.000 0.724 130 V HN 0.637 nan 8.190 nan 0.000 0.471 131 L N 0.615 121.628 121.223 -0.349 0.000 2.439 131 L HA 0.366 4.715 4.340 0.015 0.000 0.261 131 L C 0.656 177.347 176.870 -0.299 0.000 1.153 131 L CA -0.590 53.918 54.840 -0.555 0.000 0.808 131 L CB 0.353 41.955 42.059 -0.761 0.000 1.126 131 L HN 0.036 nan 8.230 nan 0.000 0.460 132 K N 1.691 121.917 120.400 -0.291 0.000 2.527 132 K HA -0.040 4.289 4.320 0.015 0.000 0.278 132 K C -1.552 174.969 176.600 -0.131 0.000 0.981 132 K CA -0.954 55.226 56.287 -0.178 0.000 1.009 132 K CB 0.385 32.775 32.500 -0.183 0.000 0.895 132 K HN 0.287 nan 8.250 nan 0.000 0.493 133 P HA -0.285 nan 4.420 nan 0.000 0.217 133 P C 0.880 178.160 177.300 -0.034 0.000 1.158 133 P CA 1.541 64.618 63.100 -0.039 0.000 0.887 133 P CB 0.092 31.773 31.700 -0.032 0.000 0.792 134 E N -0.357 119.809 120.200 -0.056 0.000 2.418 134 E HA -0.094 4.264 4.350 0.015 0.000 0.197 134 E C 0.480 177.054 176.600 -0.044 0.000 1.026 134 E CA 0.602 56.972 56.400 -0.049 0.000 0.862 134 E CB -0.594 29.065 29.700 -0.068 0.000 0.799 134 E HN 0.305 nan 8.360 nan 0.000 0.518 135 I N 2.131 122.662 120.570 -0.065 0.000 2.297 135 I HA 0.112 4.291 4.170 0.015 0.000 0.291 135 I C 1.157 177.324 176.117 0.084 0.000 1.033 135 I CA -0.336 60.941 61.300 -0.039 0.000 1.253 135 I CB 1.215 39.114 38.000 -0.169 0.000 1.396 135 I HN -0.169 nan 8.210 nan 0.000 0.476 136 K N 5.437 125.933 120.400 0.159 0.000 2.399 136 K HA 0.319 4.648 4.320 0.015 0.000 0.196 136 K C 0.615 177.336 176.600 0.201 0.000 1.117 136 K CA 0.151 56.544 56.287 0.176 0.000 0.965 136 K CB 0.855 33.407 32.500 0.086 0.000 0.983 136 K HN 0.495 nan 8.250 nan 0.000 0.531 137 R N -0.215 120.421 120.500 0.227 0.000 2.892 137 R HA 0.569 4.918 4.340 0.015 0.000 0.265 137 R C -0.190 176.205 176.300 0.158 0.000 1.025 137 R CA -0.578 55.537 56.100 0.025 0.000 0.982 137 R CB 2.136 32.390 30.300 -0.076 0.000 1.185 137 R HN 0.143 nan 8.270 nan 0.000 0.484 138 G N 0.279 108.903 108.800 -0.293 0.000 2.650 138 G HA2 0.601 4.570 3.960 0.015 0.000 0.310 138 G HA3 0.601 4.570 3.960 0.015 0.000 0.310 138 G C -1.786 172.562 174.900 -0.920 0.000 1.270 138 G CA -0.543 44.431 45.100 -0.209 0.000 0.810 138 G HN 0.328 nan 8.290 nan 0.000 0.493 139 F N -0.699 119.343 119.950 0.152 0.000 2.645 139 F HA 0.756 5.292 4.527 0.015 0.000 0.310 139 F C -0.239 175.654 175.800 0.154 0.000 1.102 139 F CA -0.776 57.293 58.000 0.116 0.000 0.952 139 F CB 2.816 41.896 39.000 0.134 0.000 1.326 139 F HN 0.546 nan 8.300 nan 0.000 0.456 140 E N 1.017 121.420 120.200 0.339 0.000 2.308 140 E HA 0.546 4.905 4.350 0.015 0.000 0.275 140 E C -1.945 174.836 176.600 0.302 0.000 0.890 140 E CA -0.627 55.901 56.400 0.214 0.000 0.754 140 E CB 2.645 32.389 29.700 0.072 0.000 1.207 140 E HN 0.592 nan 8.360 nan 0.000 0.426 141 Y N -0.488 119.939 120.300 0.211 0.000 2.744 141 Y HA 0.684 5.242 4.550 0.015 0.000 0.330 141 Y C -1.094 174.985 175.900 0.299 0.000 1.263 141 Y CA -1.063 57.167 58.100 0.217 0.000 1.065 141 Y CB 0.951 39.525 38.460 0.191 0.000 1.306 141 Y HN 0.223 nan 8.280 nan 0.000 0.459 142 S N 1.002 116.984 115.700 0.470 0.000 2.593 142 S HA 0.724 5.203 4.470 0.015 0.000 0.297 142 S C -1.447 173.425 174.600 0.454 0.000 1.112 142 S CA -0.415 58.008 58.200 0.373 0.000 1.043 142 S CB 1.335 64.680 63.200 0.242 0.000 1.054 142 S HN 0.670 nan 8.310 nan 0.000 0.516 143 D N -0.805 119.822 120.400 0.379 0.000 2.809 143 D HA 0.388 5.037 4.640 0.015 0.000 0.336 143 D C -1.531 174.952 176.300 0.305 0.000 1.367 143 D CA -0.226 53.932 54.000 0.264 0.000 0.815 143 D CB 1.366 42.125 40.800 -0.068 0.000 1.381 143 D HN 0.583 nan 8.370 nan 0.000 0.471 144 C N 0.534 119.949 119.300 0.192 0.000 2.626 144 C HA 0.577 5.046 4.460 0.015 0.000 0.310 144 C C -0.749 174.259 174.990 0.029 0.000 1.191 144 C CA -0.841 58.239 59.018 0.103 0.000 1.517 144 C CB 0.868 28.634 27.740 0.044 0.000 2.102 144 C HN 0.616 nan 8.230 nan 0.000 0.479 145 W N 1.812 122.891 121.300 -0.369 0.000 2.365 145 W HA 0.662 5.331 4.660 0.015 0.000 0.316 145 W C -0.544 175.719 176.519 -0.426 0.000 1.164 145 W CA -0.043 57.027 57.345 -0.459 0.000 1.204 145 W CB 0.978 29.959 29.460 -0.798 0.000 1.213 145 W HN 0.553 nan 8.180 nan 0.000 0.539 146 V N 6.407 125.874 119.914 -0.745 0.000 2.876 146 V HA 0.220 4.349 4.120 0.015 0.000 0.312 146 V C -0.866 174.639 176.094 -0.982 0.000 1.085 146 V CA -0.797 61.167 62.300 -0.559 0.000 0.945 146 V CB 2.032 33.665 31.823 -0.316 0.000 1.017 146 V HN 0.436 nan 8.190 nan 0.000 0.428 147 D N 4.200 124.344 120.400 -0.426 0.000 2.498 147 D HA 0.053 4.702 4.640 0.015 0.000 0.229 147 D C 1.068 177.233 176.300 -0.224 0.000 1.188 147 D CA 0.254 54.113 54.000 -0.236 0.000 1.028 147 D CB 0.629 41.507 40.800 0.129 0.000 1.087 147 D HN 0.766 nan 8.370 nan 0.000 0.510 148 D N 2.559 122.768 120.400 -0.318 0.000 2.230 148 D HA -0.319 4.330 4.640 0.015 0.000 0.189 148 D C 1.651 177.859 176.300 -0.153 0.000 1.006 148 D CA 1.930 55.788 54.000 -0.237 0.000 0.853 148 D CB -0.702 39.957 40.800 -0.235 0.000 0.959 148 D HN 0.313 nan 8.370 nan 0.000 0.449 149 A N -0.133 122.633 122.820 -0.090 0.000 2.019 149 A HA -0.114 4.215 4.320 0.015 0.000 0.219 149 A C 2.306 179.875 177.584 -0.025 0.000 1.164 149 A CA 1.405 53.416 52.037 -0.044 0.000 0.644 149 A CB -0.476 18.533 19.000 0.016 0.000 0.805 149 A HN 0.245 nan 8.150 nan 0.000 0.449 150 R N -1.495 118.991 120.500 -0.024 0.000 2.240 150 R HA 0.094 4.443 4.340 0.015 0.000 0.203 150 R C 1.742 178.025 176.300 -0.029 0.000 1.011 150 R CA 0.574 56.676 56.100 0.003 0.000 1.007 150 R CB -0.249 30.054 30.300 0.005 0.000 0.911 150 R HN 0.459 nan 8.270 nan 0.000 0.468 151 L N 0.554 121.716 121.223 -0.102 0.000 2.156 151 L HA -0.067 4.281 4.340 0.015 0.000 0.208 151 L C 1.940 178.696 176.870 -0.190 0.000 1.095 151 L CA 1.344 56.095 54.840 -0.148 0.000 0.770 151 L CB -0.078 41.851 42.059 -0.216 0.000 0.914 151 L HN -0.150 nan 8.230 nan 0.000 0.439 152 V N -0.543 119.261 119.914 -0.184 0.000 2.270 152 V HA -0.261 3.868 4.120 0.015 0.000 0.245 152 V C 2.447 178.471 176.094 -0.117 0.000 1.043 152 V CA 1.638 63.821 62.300 -0.196 0.000 1.014 152 V CB -0.755 30.967 31.823 -0.167 0.000 0.645 152 V HN 0.443 nan 8.190 nan 0.000 0.447 153 L N 0.962 122.165 121.223 -0.034 0.000 1.997 153 L HA -0.272 4.077 4.340 0.015 0.000 0.216 153 L C 2.584 179.523 176.870 0.116 0.000 1.074 153 L CA 2.999 57.881 54.840 0.070 0.000 0.763 153 L CB -1.292 40.853 42.059 0.143 0.000 0.890 153 L HN 0.367 nan 8.230 nan 0.000 0.434 154 A N 0.076 122.960 122.820 0.106 0.000 1.927 154 A HA -0.290 4.039 4.320 0.015 0.000 0.220 154 A C 2.034 179.676 177.584 0.096 0.000 1.185 154 A CA 2.151 54.269 52.037 0.135 0.000 0.639 154 A CB -0.785 18.306 19.000 0.151 0.000 0.820 154 A HN 0.693 nan 8.150 nan 0.000 0.451 155 N N -0.207 118.502 118.700 0.015 0.000 2.171 155 N HA -0.063 4.685 4.740 0.015 0.000 0.184 155 N C 2.019 177.526 175.510 -0.004 0.000 1.021 155 N CA 1.250 54.298 53.050 -0.003 0.000 0.854 155 N CB -0.341 38.085 38.487 -0.102 0.000 0.994 155 N HN 0.472 nan 8.380 nan 0.000 0.426 156 A N 1.494 124.274 122.820 -0.067 0.000 1.908 156 A HA -0.190 4.139 4.320 0.015 0.000 0.218 156 A C 2.132 179.767 177.584 0.085 0.000 1.181 156 A CA 1.318 53.257 52.037 -0.164 0.000 0.627 156 A CB -0.552 18.152 19.000 -0.493 0.000 0.818 156 A HN 0.357 nan 8.150 nan 0.000 0.445 157 Q N -1.917 118.041 119.800 0.263 0.000 2.119 157 Q HA -0.164 4.184 4.340 0.015 0.000 0.201 157 Q C 2.110 178.235 176.000 0.208 0.000 0.972 157 Q CA 1.517 57.522 55.803 0.338 0.000 0.847 157 Q CB -0.252 28.659 28.738 0.288 0.000 0.903 157 Q HN 0.672 nan 8.270 nan 0.000 0.433 158 M N 0.358 120.056 119.600 0.163 0.000 2.065 158 M HA -0.180 4.309 4.480 0.015 0.000 0.259 158 M C 2.004 178.389 176.300 0.142 0.000 1.069 158 M CA 1.457 56.855 55.300 0.164 0.000 1.110 158 M CB -0.494 32.222 32.600 0.194 0.000 1.328 158 M HN 0.009 nan 8.290 nan 0.000 0.405 159 V N -0.747 119.230 119.914 0.106 0.000 2.223 159 V HA -0.400 3.729 4.120 0.015 0.000 0.253 159 V C 2.323 178.462 176.094 0.075 0.000 1.061 159 V CA 2.419 64.757 62.300 0.064 0.000 1.035 159 V CB -1.482 30.336 31.823 -0.008 0.000 0.653 159 V HN 0.460 nan 8.190 nan 0.000 0.454 160 V N 0.407 120.399 119.914 0.130 0.000 2.282 160 V HA -0.349 3.780 4.120 0.015 0.000 0.249 160 V C 2.655 178.806 176.094 0.094 0.000 1.057 160 V CA 2.712 65.098 62.300 0.144 0.000 1.032 160 V CB -0.889 31.091 31.823 0.262 0.000 0.645 160 V HN 0.653 nan 8.190 nan 0.000 0.447 161 R N 0.923 121.483 120.500 0.100 0.000 2.097 161 R HA -0.216 4.132 4.340 0.015 0.000 0.236 161 R C 1.956 178.274 176.300 0.029 0.000 1.135 161 R CA 2.054 58.193 56.100 0.065 0.000 0.934 161 R CB -0.385 29.959 30.300 0.074 0.000 0.846 161 R HN 0.402 nan 8.270 nan 0.000 0.431 162 K N -0.225 120.187 120.400 0.021 0.000 2.632 162 K HA 0.054 4.383 4.320 0.015 0.000 0.196 162 K C 0.662 177.247 176.600 -0.026 0.000 1.023 162 K CA 0.675 56.944 56.287 -0.030 0.000 1.098 162 K CB 0.432 32.900 32.500 -0.053 0.000 0.862 162 K HN 0.710 nan 8.250 nan 0.000 0.504 163 G N 0.729 109.528 108.800 -0.001 0.000 2.194 163 G HA2 -0.224 3.745 3.960 0.015 0.000 0.236 163 G HA3 -0.224 3.745 3.960 0.015 0.000 0.236 163 G C 0.473 175.371 174.900 -0.004 0.000 0.987 163 G CA -0.219 44.878 45.100 -0.004 0.000 0.635 163 G HN 0.535 nan 8.290 nan 0.000 0.520 164 G N -0.012 108.787 108.800 -0.003 0.000 2.580 164 G HA2 0.595 4.564 3.960 0.015 0.000 0.278 164 G HA3 0.595 4.564 3.960 0.015 0.000 0.278 164 G C 0.026 174.920 174.900 -0.011 0.000 1.212 164 G CA 0.297 45.383 45.100 -0.024 0.000 0.939 164 G HN 0.789 nan 8.290 nan 0.000 0.513 165 E N -1.598 118.569 120.200 -0.055 0.000 2.299 165 E HA 0.613 4.972 4.350 0.015 0.000 0.265 165 E C -1.641 174.897 176.600 -0.103 0.000 0.911 165 E CA -0.926 55.450 56.400 -0.039 0.000 0.789 165 E CB 2.497 32.160 29.700 -0.060 0.000 1.246 165 E HN 0.176 nan 8.360 nan 0.000 0.427 166 V N 2.362 122.243 119.914 -0.056 0.000 2.567 166 V HA 0.274 4.403 4.120 0.015 0.000 0.298 166 V C -0.663 175.346 176.094 -0.141 0.000 1.047 166 V CA -0.624 61.551 62.300 -0.209 0.000 0.880 166 V CB 1.436 33.003 31.823 -0.427 0.000 1.009 166 V HN 0.567 nan 8.190 nan 0.000 0.429 167 L N 5.017 126.100 121.223 -0.232 0.000 2.313 167 L HA 0.701 5.050 4.340 0.015 0.000 0.283 167 L C 0.595 177.344 176.870 -0.202 0.000 1.013 167 L CA -0.260 54.485 54.840 -0.158 0.000 0.816 167 L CB 2.165 44.091 42.059 -0.223 0.000 1.236 167 L HN 0.797 nan 8.230 nan 0.000 0.419 168 T N -0.937 113.551 114.554 -0.110 0.000 2.922 168 T HA 0.466 4.825 4.350 0.015 0.000 0.281 168 T C 0.665 175.347 174.700 -0.031 0.000 1.005 168 T CA -0.708 61.328 62.100 -0.106 0.000 0.982 168 T CB 1.385 70.199 68.868 -0.090 0.000 1.158 168 T HN 0.671 nan 8.240 nan 0.000 0.566 169 R N -0.693 119.787 120.500 -0.032 0.000 3.758 169 R HA -0.124 4.225 4.340 0.015 0.000 0.299 169 R C -0.701 175.603 176.300 0.006 0.000 1.182 169 R CA 1.003 57.102 56.100 -0.002 0.000 0.809 169 R CB -2.811 27.514 30.300 0.040 0.000 1.249 169 R HN 0.818 nan 8.270 nan 0.000 0.497 170 T N 0.391 114.922 114.554 -0.039 0.000 2.963 170 T HA 0.241 4.600 4.350 0.015 0.000 0.328 170 T C -0.271 174.391 174.700 -0.064 0.000 1.048 170 T CA -0.648 61.438 62.100 -0.024 0.000 1.033 170 T CB 1.536 70.347 68.868 -0.095 0.000 1.010 170 T HN 0.144 nan 8.240 nan 0.000 0.469 171 R N 2.645 123.129 120.500 -0.027 0.000 2.202 171 R HA 0.614 4.962 4.340 0.015 0.000 0.334 171 R C 0.104 176.409 176.300 0.007 0.000 1.036 171 R CA -0.442 55.625 56.100 -0.055 0.000 0.878 171 R CB 0.462 30.733 30.300 -0.048 0.000 1.067 171 R HN 0.723 nan 8.270 nan 0.000 0.457 172 A N 3.237 126.036 122.820 -0.035 0.000 2.492 172 A HA 0.112 4.441 4.320 0.015 0.000 0.254 172 A C 1.122 178.816 177.584 0.184 0.000 1.091 172 A CA 0.016 52.087 52.037 0.058 0.000 0.768 172 A CB 0.449 19.390 19.000 -0.097 0.000 1.028 172 A HN 0.926 nan 8.150 nan 0.000 0.498 173 T N -0.888 113.783 114.554 0.196 0.000 3.018 173 T HA 0.331 4.690 4.350 0.015 0.000 0.246 173 T C 0.650 175.420 174.700 0.116 0.000 1.026 173 T CA 0.685 62.876 62.100 0.152 0.000 1.081 173 T CB -0.304 68.616 68.868 0.086 0.000 0.970 173 T HN 1.514 nan 8.240 nan 0.000 0.475 174 S N -0.039 115.745 115.700 0.140 0.000 2.570 174 S HA 0.795 5.274 4.470 0.015 0.000 0.270 174 S C -1.579 173.112 174.600 0.152 0.000 1.149 174 S CA -0.656 57.562 58.200 0.030 0.000 0.837 174 S CB 1.724 64.906 63.200 -0.030 0.000 1.124 174 S HN 0.976 nan 8.310 nan 0.000 0.465 175 A N 1.474 124.351 122.820 0.094 0.000 2.437 175 A HA 0.926 5.254 4.320 0.015 0.000 0.293 175 A C -0.895 176.879 177.584 0.316 0.000 1.038 175 A CA -1.012 51.167 52.037 0.237 0.000 0.708 175 A CB 1.261 20.377 19.000 0.193 0.000 1.251 175 A HN 1.190 nan 8.150 nan 0.000 0.409 176 R N 1.165 121.915 120.500 0.417 0.000 2.651 176 R HA 0.673 5.022 4.340 0.015 0.000 0.278 176 R C -0.954 175.405 176.300 0.098 0.000 1.010 176 R CA -0.808 55.457 56.100 0.275 0.000 0.896 176 R CB 1.051 31.423 30.300 0.120 0.000 1.211 176 R HN 0.593 nan 8.270 nan 0.000 0.456 177 R N 1.634 121.967 120.500 -0.278 0.000 2.442 177 R HA 0.174 4.523 4.340 0.015 0.000 0.291 177 R C -0.558 175.626 176.300 -0.194 0.000 1.069 177 R CA 0.130 55.945 56.100 -0.476 0.000 1.022 177 R CB 0.585 30.514 30.300 -0.618 0.000 0.976 177 R HN 0.648 nan 8.270 nan 0.000 0.443 178 E N 2.124 122.236 120.200 -0.148 0.000 2.278 178 E HA 0.133 4.492 4.350 0.015 0.000 0.272 178 E C -0.767 175.789 176.600 -0.074 0.000 0.890 178 E CA -0.721 55.632 56.400 -0.078 0.000 0.770 178 E CB 1.873 31.558 29.700 -0.025 0.000 1.212 178 E HN 0.567 nan 8.360 nan 0.000 0.415 179 N N 1.666 120.327 118.700 -0.064 0.000 2.735 179 N HA -0.278 4.471 4.740 0.015 0.000 0.248 179 N C 0.658 176.134 175.510 -0.056 0.000 1.083 179 N CA 0.550 53.572 53.050 -0.046 0.000 0.703 179 N CB -0.752 37.722 38.487 -0.022 0.000 1.005 179 N HN 0.970 nan 8.380 nan 0.000 0.550 180 G N -1.719 107.024 108.800 -0.095 0.000 2.176 180 G HA2 -0.299 3.669 3.960 0.015 0.000 0.253 180 G HA3 -0.299 3.669 3.960 0.015 0.000 0.253 180 G C -0.050 174.779 174.900 -0.118 0.000 0.979 180 G CA 0.531 45.571 45.100 -0.100 0.000 0.641 180 G HN 0.362 nan 8.290 nan 0.000 0.530 181 L N -1.268 119.879 121.223 -0.126 0.000 2.333 181 L HA 0.695 5.044 4.340 0.015 0.000 0.263 181 L C -0.014 176.771 176.870 -0.142 0.000 1.014 181 L CA -1.408 53.390 54.840 -0.069 0.000 0.820 181 L CB 1.376 43.454 42.059 0.032 0.000 1.352 181 L HN 0.148 nan 8.230 nan 0.000 0.421 182 W N 2.033 123.368 121.300 0.058 0.000 2.261 182 W HA 0.461 5.129 4.660 0.014 0.000 0.323 182 W C -0.174 176.397 176.519 0.087 0.000 1.243 182 W CA -0.139 57.247 57.345 0.068 0.000 1.210 182 W CB 0.739 30.242 29.460 0.072 0.000 1.149 182 W HN 0.106 nan 8.180 nan 0.000 0.562 183 I N 4.169 124.951 120.570 0.354 0.000 2.359 183 I HA 0.202 4.381 4.170 0.015 0.000 0.284 183 I C -0.689 175.599 176.117 0.286 0.000 1.018 183 I CA -0.894 60.560 61.300 0.257 0.000 1.173 183 I CB 0.670 38.761 38.000 0.153 0.000 1.326 183 I HN -0.046 nan 8.210 nan 0.000 0.462 184 V N 6.552 126.648 119.914 0.304 0.000 2.370 184 V HA 0.301 4.430 4.120 0.015 0.000 0.279 184 V C 0.061 176.325 176.094 0.285 0.000 1.029 184 V CA -0.582 61.902 62.300 0.307 0.000 0.870 184 V CB 1.571 33.580 31.823 0.310 0.000 0.984 184 V HN 0.669 nan 8.190 nan 0.000 0.451 185 E N 3.220 123.547 120.200 0.212 0.000 2.171 185 E HA 0.796 5.154 4.350 0.015 0.000 0.271 185 E C -0.375 176.341 176.600 0.194 0.000 0.916 185 E CA -0.466 56.021 56.400 0.145 0.000 0.774 185 E CB 2.295 32.043 29.700 0.081 0.000 1.128 185 E HN 0.820 nan 8.360 nan 0.000 0.403 186 A N 2.952 125.897 122.820 0.208 0.000 2.569 186 A HA 0.699 5.028 4.320 0.015 0.000 0.290 186 A C -1.279 176.467 177.584 0.271 0.000 1.136 186 A CA -0.639 51.550 52.037 0.255 0.000 0.710 186 A CB 2.119 21.353 19.000 0.391 0.000 1.303 186 A HN 0.644 nan 8.150 nan 0.000 0.413 187 E N 0.768 121.113 120.200 0.242 0.000 2.354 187 E HA 0.159 4.518 4.350 0.015 0.000 0.283 187 E C -1.855 174.871 176.600 0.209 0.000 0.938 187 E CA -0.557 55.987 56.400 0.239 0.000 0.777 187 E CB 1.690 31.460 29.700 0.118 0.000 1.222 187 E HN 0.725 nan 8.360 nan 0.000 0.423 188 D N 4.813 125.371 120.400 0.264 0.000 2.371 188 D HA 0.063 4.712 4.640 0.015 0.000 0.256 188 D C 1.545 177.905 176.300 0.101 0.000 1.193 188 D CA -0.076 54.047 54.000 0.204 0.000 0.881 188 D CB 0.687 41.622 40.800 0.226 0.000 1.143 188 D HN 0.588 nan 8.370 nan 0.000 0.473 189 I N 1.054 121.665 120.570 0.068 0.000 2.756 189 I HA -0.116 4.062 4.170 0.015 0.000 0.262 189 I C 0.661 176.801 176.117 0.038 0.000 1.225 189 I CA 0.689 62.012 61.300 0.039 0.000 1.472 189 I CB 0.094 38.103 38.000 0.015 0.000 1.094 189 I HN 0.141 nan 8.210 nan 0.000 0.454 190 D N 1.422 121.849 120.400 0.045 0.000 2.735 190 D HA -0.066 4.582 4.640 0.015 0.000 0.267 190 D C 2.362 178.680 176.300 0.030 0.000 1.081 190 D CA 1.978 56.001 54.000 0.037 0.000 0.980 190 D CB -0.416 40.408 40.800 0.040 0.000 1.129 190 D HN 0.458 nan 8.370 nan 0.000 0.459 191 T N -1.433 113.141 114.554 0.033 0.000 2.623 191 T HA 0.167 4.526 4.350 0.015 0.000 0.254 191 T C 1.732 176.436 174.700 0.007 0.000 1.075 191 T CA 2.028 64.137 62.100 0.016 0.000 1.177 191 T CB -0.256 68.619 68.868 0.012 0.000 0.869 191 T HN 0.297 nan 8.240 nan 0.000 0.403 192 G N 0.670 109.475 108.800 0.009 0.000 2.507 192 G HA2 -0.086 3.882 3.960 0.015 0.000 0.205 192 G HA3 -0.086 3.882 3.960 0.015 0.000 0.205 192 G C -0.055 174.823 174.900 -0.036 0.000 0.996 192 G CA 0.048 45.148 45.100 0.001 0.000 0.776 192 G HN 0.808 nan 8.290 nan 0.000 0.532 193 K N 1.838 122.198 120.400 -0.067 0.000 2.466 193 K HA 0.180 4.509 4.320 0.015 0.000 0.278 193 K C 0.353 176.779 176.600 -0.289 0.000 1.048 193 K CA 0.388 56.549 56.287 -0.210 0.000 1.088 193 K CB 0.207 32.549 32.500 -0.262 0.000 0.884 193 K HN 0.192 nan 8.250 nan 0.000 0.478 194 K N 3.860 124.072 120.400 -0.315 0.000 2.118 194 K HA 0.227 4.556 4.320 0.015 0.000 0.267 194 K C -0.801 175.524 176.600 -0.457 0.000 0.991 194 K CA -0.450 55.704 56.287 -0.221 0.000 0.916 194 K CB 0.877 33.294 32.500 -0.138 0.000 1.041 194 K HN 0.450 nan 8.250 nan 0.000 0.455 195 Y N -0.875 119.272 120.300 -0.255 0.000 2.605 195 Y HA 0.379 4.937 4.550 0.013 0.000 0.343 195 Y C 0.026 175.526 175.900 -0.667 0.000 1.036 195 Y CA -0.963 56.792 58.100 -0.575 0.000 1.065 195 Y CB 2.527 40.412 38.460 -0.959 0.000 1.288 195 Y HN 0.527 nan 8.280 nan 0.000 0.481 196 S N 1.143 116.394 115.700 -0.748 0.000 2.566 196 S HA 0.610 5.089 4.470 0.015 0.000 0.273 196 S C -2.176 172.050 174.600 -0.624 0.000 1.157 196 S CA -0.575 57.329 58.200 -0.494 0.000 0.938 196 S CB 0.764 63.838 63.200 -0.210 0.000 1.087 196 S HN 0.618 nan 8.310 nan 0.000 0.474 197 W N 2.400 123.756 121.300 0.094 0.000 2.962 197 W HA 0.473 5.139 4.660 0.011 0.000 0.341 197 W C -0.574 176.002 176.519 0.096 0.000 1.155 197 W CA -0.696 56.698 57.345 0.081 0.000 1.165 197 W CB 1.820 31.313 29.460 0.055 0.000 1.435 197 W HN 0.608 nan 8.180 nan 0.000 0.546 198 Q N 1.039 121.037 119.800 0.331 0.000 2.266 198 Q HA 0.769 5.118 4.340 0.015 0.000 0.261 198 Q C -0.454 175.708 176.000 0.269 0.000 0.985 198 Q CA -0.508 55.451 55.803 0.260 0.000 0.873 198 Q CB 2.509 31.352 28.738 0.175 0.000 1.306 198 Q HN 0.442 nan 8.270 nan 0.000 0.447 199 A N 1.164 124.155 122.820 0.286 0.000 2.569 199 A HA 0.494 4.822 4.320 0.015 0.000 0.290 199 A C -0.186 177.587 177.584 0.314 0.000 1.136 199 A CA -0.747 51.445 52.037 0.257 0.000 0.710 199 A CB 1.329 20.446 19.000 0.194 0.000 1.303 199 A HN 0.815 nan 8.150 nan 0.000 0.413 200 R N -0.095 120.585 120.500 0.300 0.000 2.297 200 R HA 0.268 4.617 4.340 0.015 0.000 0.197 200 R C 0.611 177.125 176.300 0.357 0.000 0.943 200 R CA 0.807 57.075 56.100 0.278 0.000 1.038 200 R CB 0.468 30.920 30.300 0.253 0.000 0.957 200 R HN 0.791 nan 8.270 nan 0.000 0.484 201 G N 0.768 109.823 108.800 0.425 0.000 2.742 201 G HA2 0.482 4.451 3.960 0.015 0.000 0.296 201 G HA3 0.482 4.451 3.960 0.015 0.000 0.296 201 G C -2.260 172.646 174.900 0.010 0.000 1.436 201 G CA -0.563 44.724 45.100 0.313 0.000 0.928 201 G HN -0.022 nan 8.290 nan 0.000 0.520 202 L N 1.699 122.780 121.223 -0.236 0.000 2.438 202 L HA 0.741 5.089 4.340 0.015 0.000 0.270 202 L C -0.953 175.727 176.870 -0.317 0.000 0.972 202 L CA -0.717 53.796 54.840 -0.546 0.000 0.831 202 L CB 2.233 43.431 42.059 -1.435 0.000 1.273 202 L HN 0.398 nan 8.230 nan 0.000 0.405 203 V N 4.266 124.026 119.914 -0.257 0.000 2.394 203 V HA 0.448 4.576 4.120 0.015 0.000 0.282 203 V C -0.209 175.732 176.094 -0.255 0.000 1.031 203 V CA -0.630 61.557 62.300 -0.188 0.000 0.881 203 V CB 1.474 33.219 31.823 -0.131 0.000 0.982 203 V HN 0.786 nan 8.190 nan 0.000 0.451 204 N N 4.300 122.874 118.700 -0.210 0.000 2.678 204 N HA 0.406 5.155 4.740 0.015 0.000 0.231 204 N C 0.029 175.427 175.510 -0.188 0.000 1.038 204 N CA -0.288 52.611 53.050 -0.252 0.000 0.932 204 N CB 1.352 39.706 38.487 -0.222 0.000 1.176 204 N HN 0.750 nan 8.380 nan 0.000 0.511 205 A N 2.604 125.299 122.820 -0.209 0.000 3.106 205 A HA 0.166 4.494 4.320 0.015 0.000 0.306 205 A C 1.007 178.504 177.584 -0.144 0.000 1.192 205 A CA -0.409 51.530 52.037 -0.163 0.000 0.994 205 A CB -0.797 18.114 19.000 -0.148 0.000 1.107 205 A HN 0.585 nan 8.150 nan 0.000 0.585 206 T N -3.313 111.167 114.554 -0.124 0.000 3.324 206 T HA 0.431 4.789 4.350 0.015 0.000 0.250 206 T C 1.358 176.157 174.700 0.163 0.000 1.059 206 T CA 0.834 62.922 62.100 -0.021 0.000 0.951 206 T CB -0.476 68.364 68.868 -0.046 0.000 1.030 206 T HN 1.664 nan 8.240 nan 0.000 0.576 207 G N 2.853 111.682 108.800 0.049 0.000 2.629 207 G HA2 -0.294 3.675 3.960 0.015 0.000 0.313 207 G HA3 -0.294 3.675 3.960 0.015 0.000 0.313 207 G C -1.386 173.527 174.900 0.021 0.000 1.217 207 G CA 0.171 45.298 45.100 0.046 0.000 0.994 207 G HN 0.439 nan 8.290 nan 0.000 0.549 208 P HA 0.010 nan 4.420 nan 0.000 0.228 208 P C 1.155 178.301 177.300 -0.256 0.000 1.151 208 P CA 1.626 64.564 63.100 -0.270 0.000 0.770 208 P CB -0.071 31.265 31.700 -0.608 0.000 0.786 209 W N -0.894 120.416 121.300 0.018 0.000 3.290 209 W HA 0.147 4.816 4.660 0.015 0.000 0.287 209 W C 1.818 178.391 176.519 0.089 0.000 1.288 209 W CA -0.162 57.217 57.345 0.057 0.000 1.725 209 W CB -0.326 29.156 29.460 0.037 0.000 1.103 209 W HN -0.160 nan 8.180 nan 0.000 0.670 210 V N 1.845 121.882 119.914 0.206 0.000 2.380 210 V HA -0.334 3.795 4.120 0.015 0.000 0.251 210 V C 2.337 178.652 176.094 0.368 0.000 1.063 210 V CA 2.733 65.123 62.300 0.150 0.000 1.055 210 V CB -0.198 31.520 31.823 -0.174 0.000 0.657 210 V HN 0.147 nan 8.190 nan 0.000 0.455 211 K N -0.018 120.585 120.400 0.338 0.000 2.137 211 K HA -0.174 4.155 4.320 0.015 0.000 0.202 211 K C 2.188 178.997 176.600 0.349 0.000 1.052 211 K CA 1.320 57.848 56.287 0.401 0.000 0.961 211 K CB -0.284 32.384 32.500 0.281 0.000 0.741 211 K HN 0.654 nan 8.250 nan 0.000 0.452 212 Q N -0.072 119.898 119.800 0.284 0.000 2.291 212 Q HA -0.155 4.193 4.340 0.015 0.000 0.206 212 Q C 1.681 177.841 176.000 0.266 0.000 0.976 212 Q CA 1.454 57.414 55.803 0.261 0.000 0.875 212 Q CB -0.569 28.317 28.738 0.248 0.000 0.927 212 Q HN 0.373 nan 8.270 nan 0.000 0.450 213 F N 0.091 120.147 119.950 0.177 0.000 2.146 213 F HA 0.006 4.541 4.527 0.014 0.000 0.298 213 F C 1.259 177.073 175.800 0.023 0.000 1.096 213 F CA 0.851 58.882 58.000 0.052 0.000 1.275 213 F CB -0.184 38.791 39.000 -0.042 0.000 1.008 213 F HN 0.081 nan 8.300 nan 0.000 0.480 214 F N 1.085 121.078 119.950 0.072 0.000 2.065 214 F HA -0.291 4.245 4.527 0.015 0.000 0.298 214 F C 2.419 178.206 175.800 -0.021 0.000 1.112 214 F CA 2.029 60.045 58.000 0.027 0.000 1.212 214 F CB -0.838 38.239 39.000 0.128 0.000 0.975 214 F HN -0.035 nan 8.300 nan 0.000 0.476 215 D N -0.101 120.434 120.400 0.224 0.000 2.084 215 D HA -0.151 4.498 4.640 0.015 0.000 0.194 215 D C 1.678 178.047 176.300 0.114 0.000 0.990 215 D CA 1.756 55.858 54.000 0.169 0.000 0.826 215 D CB -0.491 40.401 40.800 0.153 0.000 0.971 215 D HN 0.303 nan 8.370 nan 0.000 0.453 216 D N -0.959 119.436 120.400 -0.009 0.000 2.338 216 D HA 0.083 4.732 4.640 0.015 0.000 0.208 216 D C 2.035 178.129 176.300 -0.343 0.000 0.997 216 D CA 0.703 54.661 54.000 -0.070 0.000 0.880 216 D CB -0.149 40.663 40.800 0.021 0.000 0.980 216 D HN 0.245 nan 8.370 nan 0.000 0.509 217 G N -0.029 108.395 108.800 -0.627 0.000 2.510 217 G HA2 0.007 3.976 3.960 0.015 0.000 0.212 217 G HA3 0.007 3.976 3.960 0.015 0.000 0.212 217 G C 1.385 175.758 174.900 -0.878 0.000 1.151 217 G CA 0.041 44.510 45.100 -1.052 0.000 0.817 217 G HN 0.112 nan 8.290 nan 0.000 0.534 218 M N -0.405 118.768 119.600 -0.711 0.000 2.292 218 M HA 0.245 4.734 4.480 0.015 0.000 0.286 218 M C 0.218 176.464 176.300 -0.089 0.000 1.002 218 M CA -0.249 54.851 55.300 -0.333 0.000 1.029 218 M CB 0.507 32.963 32.600 -0.240 0.000 1.537 218 M HN 0.129 nan 8.290 nan 0.000 0.543 219 H N 0.997 120.040 119.070 -0.044 0.000 2.655 219 H HA -0.119 4.446 4.556 0.015 0.000 0.313 219 H C -0.709 174.671 175.328 0.087 0.000 1.141 219 H CA 0.745 56.809 56.048 0.026 0.000 1.138 219 H CB -2.129 27.645 29.762 0.019 0.000 1.446 219 H HN 0.363 nan 8.280 nan 0.000 0.415 220 L N 0.731 122.109 121.223 0.258 0.000 2.333 220 L HA 0.457 4.806 4.340 0.015 0.000 0.269 220 L C -1.768 175.292 176.870 0.317 0.000 1.010 220 L CA -1.938 53.085 54.840 0.305 0.000 0.818 220 L CB 2.107 44.410 42.059 0.407 0.000 1.306 220 L HN -0.114 nan 8.230 nan 0.000 0.430 221 P HA 0.042 nan 4.420 nan 0.000 0.276 221 P C -0.601 176.564 177.300 -0.224 0.000 1.235 221 P CA -0.190 62.918 63.100 0.014 0.000 0.772 221 P CB 1.338 33.013 31.700 -0.041 0.000 0.871 222 S N 4.375 119.819 115.700 -0.426 0.000 2.531 222 S HA 0.177 4.656 4.470 0.015 0.000 0.279 222 S C -0.871 173.334 174.600 -0.659 0.000 1.305 222 S CA -1.233 56.387 58.200 -0.966 0.000 1.058 222 S CB -0.121 62.810 63.200 -0.448 0.000 0.899 222 S HN 0.329 nan 8.310 nan 0.000 0.493 223 P HA 0.009 nan 4.420 nan 0.000 0.222 223 P C -0.657 175.894 177.300 -1.248 0.000 1.147 223 P CA 1.090 63.679 63.100 -0.852 0.000 0.790 223 P CB -0.004 31.235 31.700 -0.769 0.000 0.780 224 Y N -1.071 118.827 120.300 -0.670 0.000 2.545 224 Y HA 0.578 5.137 4.550 0.014 0.000 0.348 224 Y C 1.159 176.930 175.900 -0.214 0.000 1.002 224 Y CA -1.149 56.626 58.100 -0.540 0.000 1.039 224 Y CB 1.031 38.966 38.460 -0.875 0.000 1.271 224 Y HN -0.214 nan 8.280 nan 0.000 0.467 225 G N 1.147 109.975 108.800 0.047 0.000 2.594 225 G HA2 0.399 4.367 3.960 0.015 0.000 0.243 225 G HA3 0.399 4.367 3.960 0.015 0.000 0.243 225 G C -1.237 173.767 174.900 0.173 0.000 1.229 225 G CA -0.104 45.050 45.100 0.090 0.000 0.843 225 G HN 0.462 nan 8.290 nan 0.000 0.578 226 I N 0.329 120.997 120.570 0.164 0.000 2.433 226 I HA 0.399 4.578 4.170 0.015 0.000 0.292 226 I C -0.107 176.050 176.117 0.067 0.000 1.001 226 I CA -0.946 60.444 61.300 0.150 0.000 1.119 226 I CB 1.569 39.670 38.000 0.168 0.000 1.289 226 I HN 0.309 nan 8.210 nan 0.000 0.438 227 R N 7.675 128.199 120.500 0.039 0.000 2.265 227 R HA 0.486 4.834 4.340 0.015 0.000 0.319 227 R C -1.214 175.089 176.300 0.005 0.000 1.006 227 R CA -0.702 55.406 56.100 0.014 0.000 0.880 227 R CB 0.891 31.189 30.300 -0.004 0.000 1.077 227 R HN 0.558 nan 8.270 nan 0.000 0.454 228 L N 4.886 126.117 121.223 0.014 0.000 2.255 228 L HA 0.395 4.744 4.340 0.015 0.000 0.289 228 L C -0.041 176.841 176.870 0.021 0.000 1.046 228 L CA -0.471 54.373 54.840 0.007 0.000 0.816 228 L CB 0.688 42.782 42.059 0.057 0.000 1.197 228 L HN 0.289 nan 8.230 nan 0.000 0.427 229 I N 4.090 124.639 120.570 -0.035 0.000 2.390 229 I HA 0.215 4.394 4.170 0.015 0.000 0.283 229 I C 0.263 176.328 176.117 -0.087 0.000 1.016 229 I CA -0.599 60.679 61.300 -0.037 0.000 1.151 229 I CB 1.476 39.451 38.000 -0.041 0.000 1.293 229 I HN 0.607 nan 8.210 nan 0.000 0.458 230 K N 4.650 124.990 120.400 -0.100 0.000 2.382 230 K HA 0.480 4.808 4.320 0.015 0.000 0.275 230 K C 0.072 176.581 176.600 -0.152 0.000 1.009 230 K CA -0.004 56.170 56.287 -0.188 0.000 0.970 230 K CB 0.856 33.248 32.500 -0.180 0.000 0.934 230 K HN 0.809 nan 8.250 nan 0.000 0.479 231 G N 1.421 110.122 108.800 -0.166 0.000 2.620 231 G HA2 0.487 4.456 3.960 0.015 0.000 0.301 231 G HA3 0.487 4.456 3.960 0.015 0.000 0.301 231 G C -1.488 173.269 174.900 -0.238 0.000 1.347 231 G CA -0.710 44.274 45.100 -0.193 0.000 0.971 231 G HN 0.555 nan 8.290 nan 0.000 0.488 232 S N -0.223 115.266 115.700 -0.353 0.000 2.568 232 S HA 0.739 5.218 4.470 0.015 0.000 0.293 232 S C -1.188 173.019 174.600 -0.654 0.000 1.089 232 S CA -0.613 57.345 58.200 -0.404 0.000 0.945 232 S CB 1.664 64.680 63.200 -0.306 0.000 1.077 232 S HN 0.682 nan 8.310 nan 0.000 0.485 233 H N 0.580 119.214 119.070 -0.727 0.000 2.768 233 H HA 0.656 5.220 4.556 0.015 0.000 0.371 233 H C -0.276 174.685 175.328 -0.611 0.000 1.151 233 H CA -0.773 54.842 56.048 -0.722 0.000 1.165 233 H CB 1.143 30.172 29.762 -1.220 0.000 1.722 233 H HN 0.613 nan 8.280 nan 0.000 0.543 234 I N -0.697 119.717 120.570 -0.259 0.000 2.750 234 I HA 0.779 4.958 4.170 0.015 0.000 0.308 234 I C -1.071 174.983 176.117 -0.105 0.000 1.016 234 I CA -1.203 59.977 61.300 -0.199 0.000 1.098 234 I CB 1.973 39.885 38.000 -0.146 0.000 1.279 234 I HN 0.201 nan 8.210 nan 0.000 0.454 235 V N 4.657 124.550 119.914 -0.034 0.000 2.588 235 V HA 0.577 4.706 4.120 0.015 0.000 0.304 235 V C -0.021 176.115 176.094 0.071 0.000 1.042 235 V CA -0.573 61.770 62.300 0.072 0.000 0.877 235 V CB 1.749 33.695 31.823 0.206 0.000 0.996 235 V HN 0.714 nan 8.190 nan 0.000 0.425 236 V N 2.846 122.816 119.914 0.094 0.000 2.864 236 V HA 0.783 4.912 4.120 0.015 0.000 0.314 236 V C -2.641 173.593 176.094 0.233 0.000 1.073 236 V CA -2.847 59.502 62.300 0.081 0.000 0.956 236 V CB 1.989 33.765 31.823 -0.079 0.000 1.023 236 V HN 0.651 nan 8.190 nan 0.000 0.435 237 P HA 0.057 nan 4.420 nan 0.000 0.267 237 P C -0.210 177.113 177.300 0.037 0.000 1.201 237 P CA -0.018 63.180 63.100 0.163 0.000 0.775 237 P CB 0.264 32.000 31.700 0.061 0.000 0.854 238 R N 1.272 121.752 120.500 -0.033 0.000 2.640 238 R HA 0.069 4.417 4.340 0.015 0.000 0.270 238 R C 1.057 177.271 176.300 -0.143 0.000 1.024 238 R CA -0.371 55.678 56.100 -0.084 0.000 1.085 238 R CB -0.313 29.931 30.300 -0.094 0.000 0.963 238 R HN 0.334 nan 8.270 nan 0.000 0.426 239 V N -0.808 118.942 119.914 -0.273 0.000 3.041 239 V HA 0.017 4.146 4.120 0.015 0.000 0.260 239 V C 0.193 176.221 176.094 -0.111 0.000 1.105 239 V CA 1.242 63.394 62.300 -0.247 0.000 1.125 239 V CB -1.620 29.994 31.823 -0.349 0.000 0.730 239 V HN 1.074 nan 8.190 nan 0.000 0.479 240 H N -4.116 114.965 119.070 0.018 0.000 2.932 240 H HA 0.516 5.081 4.556 0.015 0.000 0.307 240 H C 0.085 175.444 175.328 0.051 0.000 1.391 240 H CA -0.112 55.968 56.048 0.054 0.000 1.130 240 H CB 0.815 30.635 29.762 0.096 0.000 1.836 240 H HN -0.242 nan 8.280 nan 0.000 0.522 241 T N 0.232 114.984 114.554 0.330 0.000 3.086 241 T HA 0.100 4.459 4.350 0.015 0.000 0.250 241 T C 0.212 175.046 174.700 0.223 0.000 1.074 241 T CA 0.107 62.335 62.100 0.213 0.000 0.988 241 T CB -0.175 68.763 68.868 0.116 0.000 0.988 241 T HN 0.424 nan 8.240 nan 0.000 0.530 242 Q N 1.308 121.283 119.800 0.291 0.000 2.432 242 Q HA 0.100 4.449 4.340 0.015 0.000 0.264 242 Q C 1.156 177.276 176.000 0.200 0.000 1.035 242 Q CA 0.124 56.004 55.803 0.129 0.000 0.908 242 Q CB 0.614 29.287 28.738 -0.109 0.000 1.280 242 Q HN 0.390 nan 8.270 nan 0.000 0.455 243 K N 0.037 120.500 120.400 0.104 0.000 2.400 243 K HA -0.025 4.304 4.320 0.015 0.000 0.194 243 K C 0.352 176.988 176.600 0.060 0.000 1.033 243 K CA 0.279 56.612 56.287 0.075 0.000 1.021 243 K CB 0.306 32.824 32.500 0.030 0.000 0.808 243 K HN 0.414 nan 8.250 nan 0.000 0.505 244 Q N 1.378 121.211 119.800 0.055 0.000 2.230 244 Q HA 0.496 4.845 4.340 0.015 0.000 0.248 244 Q C -0.463 175.530 176.000 -0.013 0.000 0.915 244 Q CA -0.654 55.111 55.803 -0.065 0.000 0.900 244 Q CB 1.358 30.000 28.738 -0.160 0.000 1.229 244 Q HN 0.124 nan 8.270 nan 0.000 0.439 245 A N 2.118 124.773 122.820 -0.276 0.000 2.332 245 A HA 0.521 4.850 4.320 0.015 0.000 0.258 245 A C -1.104 176.467 177.584 -0.020 0.000 1.087 245 A CA -0.323 51.627 52.037 -0.146 0.000 0.802 245 A CB 0.248 18.925 19.000 -0.539 0.000 1.042 245 A HN 0.636 nan 8.150 nan 0.000 0.489 246 Y N -0.353 120.105 120.300 0.263 0.000 2.429 246 Y HA 0.577 5.136 4.550 0.015 0.000 0.342 246 Y C 0.030 176.163 175.900 0.389 0.000 1.004 246 Y CA -0.572 57.721 58.100 0.320 0.000 1.075 246 Y CB 1.975 40.672 38.460 0.395 0.000 1.214 246 Y HN 0.608 nan 8.280 nan 0.000 0.455 247 I N 5.142 125.969 120.570 0.429 0.000 2.439 247 I HA 0.459 4.638 4.170 0.015 0.000 0.283 247 I C -1.830 174.324 176.117 0.062 0.000 1.023 247 I CA -0.615 60.835 61.300 0.251 0.000 1.100 247 I CB 0.536 38.727 38.000 0.319 0.000 1.238 247 I HN 0.500 nan 8.210 nan 0.000 0.445 248 L N 7.056 128.215 121.223 -0.106 0.000 2.309 248 L HA 0.469 4.818 4.340 0.015 0.000 0.282 248 L C -0.198 176.548 176.870 -0.207 0.000 1.036 248 L CA -0.658 54.018 54.840 -0.272 0.000 0.806 248 L CB 1.546 43.308 42.059 -0.495 0.000 1.220 248 L HN 0.544 nan 8.230 nan 0.000 0.429 249 Q N 2.945 122.677 119.800 -0.113 0.000 2.294 249 Q HA 0.254 4.603 4.340 0.015 0.000 0.257 249 Q C -0.731 175.265 176.000 -0.008 0.000 0.955 249 Q CA -0.077 55.693 55.803 -0.055 0.000 0.936 249 Q CB 1.518 30.240 28.738 -0.028 0.000 1.188 249 Q HN 0.545 nan 8.270 nan 0.000 0.420 250 N N 0.817 119.488 118.700 -0.047 0.000 2.482 250 N HA 0.050 4.799 4.740 0.015 0.000 0.279 250 N C 0.537 176.029 175.510 -0.031 0.000 1.182 250 N CA -0.554 52.474 53.050 -0.037 0.000 0.969 250 N CB 0.973 39.410 38.487 -0.083 0.000 1.201 250 N HN 0.478 nan 8.380 nan 0.000 0.523 251 E N 0.439 120.633 120.200 -0.010 0.000 2.265 251 E HA -0.179 4.180 4.350 0.015 0.000 0.196 251 E C 0.406 177.016 176.600 0.017 0.000 0.996 251 E CA 1.012 57.420 56.400 0.013 0.000 0.832 251 E CB -0.187 29.544 29.700 0.051 0.000 0.756 251 E HN 0.633 nan 8.360 nan 0.000 0.491 252 D N 0.116 120.540 120.400 0.040 0.000 2.328 252 D HA -0.020 4.628 4.640 0.015 0.000 0.226 252 D C 0.371 176.689 176.300 0.029 0.000 1.066 252 D CA -0.001 54.032 54.000 0.056 0.000 0.861 252 D CB 0.010 40.883 40.800 0.122 0.000 0.912 252 D HN 0.002 nan 8.370 nan 0.000 0.521 253 K N -1.154 119.242 120.400 -0.007 0.000 3.553 253 K HA -0.184 4.145 4.320 0.015 0.000 0.303 253 K C 0.079 176.664 176.600 -0.025 0.000 1.327 253 K CA 0.619 56.884 56.287 -0.036 0.000 0.983 253 K CB -0.964 31.514 32.500 -0.037 0.000 1.275 253 K HN 0.274 nan 8.250 nan 0.000 0.453 254 R N 0.658 121.165 120.500 0.011 0.000 2.577 254 R HA 0.403 4.751 4.340 0.015 0.000 0.269 254 R C 0.383 176.650 176.300 -0.055 0.000 1.084 254 R CA -0.488 55.617 56.100 0.009 0.000 1.163 254 R CB 0.376 30.725 30.300 0.082 0.000 1.100 254 R HN 0.106 nan 8.270 nan 0.000 0.547 255 I N -2.051 118.445 120.570 -0.123 0.000 2.525 255 I HA 0.497 4.675 4.170 0.015 0.000 0.301 255 I C -0.539 175.379 176.117 -0.330 0.000 0.992 255 I CA -0.766 60.386 61.300 -0.247 0.000 1.162 255 I CB 1.783 39.587 38.000 -0.327 0.000 1.332 255 I HN 0.097 nan 8.210 nan 0.000 0.458 256 V N 5.034 124.736 119.914 -0.353 0.000 2.638 256 V HA 0.490 4.619 4.120 0.015 0.000 0.306 256 V C -0.686 175.246 176.094 -0.270 0.000 1.052 256 V CA -0.330 61.808 62.300 -0.270 0.000 0.885 256 V CB 1.485 33.250 31.823 -0.097 0.000 0.999 256 V HN 0.564 nan 8.190 nan 0.000 0.424 257 F N 3.152 123.176 119.950 0.125 0.000 2.379 257 F HA 0.643 5.179 4.527 0.015 0.000 0.332 257 F C 0.258 176.172 175.800 0.190 0.000 1.096 257 F CA -0.823 57.300 58.000 0.204 0.000 1.105 257 F CB 1.556 40.700 39.000 0.241 0.000 1.189 257 F HN 0.143 nan 8.300 nan 0.000 0.515 258 V N 4.595 124.779 119.914 0.450 0.000 2.350 258 V HA 0.454 4.583 4.120 0.015 0.000 0.285 258 V C -0.285 176.005 176.094 0.326 0.000 1.014 258 V CA -0.618 61.865 62.300 0.306 0.000 0.831 258 V CB 1.146 33.112 31.823 0.238 0.000 1.000 258 V HN 0.532 nan 8.190 nan 0.000 0.433 259 I N 6.665 127.381 120.570 0.243 0.000 2.466 259 I HA 0.435 4.614 4.170 0.015 0.000 0.289 259 I C -2.602 173.628 176.117 0.188 0.000 1.026 259 I CA -2.229 59.200 61.300 0.213 0.000 1.078 259 I CB 2.778 40.928 38.000 0.251 0.000 1.249 259 I HN 0.390 nan 8.210 nan 0.000 0.429 260 P HA -0.029 nan 4.420 nan 0.000 0.268 260 P C -1.369 176.055 177.300 0.206 0.000 1.204 260 P CA 0.125 63.309 63.100 0.140 0.000 0.768 260 P CB 0.295 32.053 31.700 0.097 0.000 0.842 261 W N 6.042 127.354 121.300 0.020 0.000 2.756 261 W HA 0.392 5.061 4.660 0.014 0.000 0.333 261 W C -0.265 176.317 176.519 0.105 0.000 1.025 261 W CA -0.848 56.519 57.345 0.038 0.000 1.246 261 W CB 0.594 30.183 29.460 0.216 0.000 1.358 261 W HN 0.359 nan 8.180 nan 0.000 0.444 262 M N 6.021 125.502 119.600 -0.198 0.000 2.682 262 M HA -0.358 4.131 4.480 0.015 0.000 0.196 262 M C 0.421 176.664 176.300 -0.095 0.000 0.542 262 M CA 1.718 56.894 55.300 -0.206 0.000 0.593 262 M CB -1.082 31.322 32.600 -0.326 0.000 2.183 262 M HN 0.638 nan 8.290 nan 0.000 0.663 263 D N -1.289 119.056 120.400 -0.093 0.000 3.006 263 D HA -0.213 4.436 4.640 0.015 0.000 0.208 263 D C 0.692 176.899 176.300 -0.154 0.000 1.116 263 D CA 2.087 56.028 54.000 -0.099 0.000 0.998 263 D CB -0.705 40.035 40.800 -0.100 0.000 1.124 263 D HN 0.835 nan 8.370 nan 0.000 0.413 264 E N -1.374 118.653 120.200 -0.289 0.000 2.568 264 E HA 0.168 4.527 4.350 0.015 0.000 0.220 264 E C 0.197 176.376 176.600 -0.702 0.000 0.869 264 E CA 0.075 56.126 56.400 -0.580 0.000 1.268 264 E CB 0.740 29.854 29.700 -0.977 0.000 1.252 264 E HN 0.092 nan 8.360 nan 0.000 0.606 265 F N 0.798 120.786 119.950 0.063 0.000 2.611 265 F HA 0.497 5.033 4.527 0.015 0.000 0.324 265 F C 0.122 176.015 175.800 0.154 0.000 1.061 265 F CA -1.078 57.001 58.000 0.131 0.000 0.954 265 F CB 1.865 41.039 39.000 0.290 0.000 1.301 265 F HN -0.340 nan 8.300 nan 0.000 0.482 266 S N 1.382 117.269 115.700 0.310 0.000 2.503 266 S HA 0.675 5.154 4.470 0.015 0.000 0.301 266 S C -0.689 174.028 174.600 0.195 0.000 1.087 266 S CA -0.624 57.685 58.200 0.181 0.000 1.042 266 S CB 1.406 64.579 63.200 -0.045 0.000 1.043 266 S HN 0.376 nan 8.310 nan 0.000 0.489 267 I N 2.895 123.564 120.570 0.165 0.000 2.353 267 I HA 0.413 4.592 4.170 0.015 0.000 0.293 267 I C -0.700 175.474 176.117 0.095 0.000 0.992 267 I CA -0.421 60.923 61.300 0.073 0.000 1.268 267 I CB 0.887 38.875 38.000 -0.021 0.000 1.387 267 I HN 0.438 nan 8.210 nan 0.000 0.478 268 I N 5.449 126.045 120.570 0.044 0.000 2.389 268 I HA 0.681 4.860 4.170 0.015 0.000 0.288 268 I C 0.245 176.371 176.117 0.015 0.000 0.999 268 I CA -0.233 61.098 61.300 0.051 0.000 1.129 268 I CB 1.765 39.748 38.000 -0.028 0.000 1.288 268 I HN 0.689 nan 8.210 nan 0.000 0.444 269 G N 2.885 111.724 108.800 0.065 0.000 2.623 269 G HA2 0.599 4.568 3.960 0.015 0.000 0.290 269 G HA3 0.599 4.568 3.960 0.015 0.000 0.290 269 G C -1.396 173.494 174.900 -0.017 0.000 1.437 269 G CA -0.242 44.733 45.100 -0.209 0.000 0.798 269 G HN 0.465 nan 8.290 nan 0.000 0.488 270 T N -1.644 112.841 114.554 -0.114 0.000 2.591 270 T HA 0.849 5.208 4.350 0.015 0.000 0.274 270 T C -0.175 174.429 174.700 -0.161 0.000 0.945 270 T CA 0.493 62.374 62.100 -0.363 0.000 1.087 270 T CB 1.403 69.927 68.868 -0.574 0.000 1.416 270 T HN 1.383 nan 8.240 nan 0.000 0.514 271 T N -0.448 113.971 114.554 -0.225 0.000 2.916 271 T HA 0.691 5.049 4.350 0.015 0.000 0.292 271 T C -1.688 172.893 174.700 -0.199 0.000 1.064 271 T CA -0.825 61.121 62.100 -0.255 0.000 1.011 271 T CB 1.732 70.413 68.868 -0.311 0.000 1.152 271 T HN 0.434 nan 8.240 nan 0.000 0.510 272 D N 1.413 121.685 120.400 -0.213 0.000 2.389 272 D HA 0.474 5.122 4.640 0.015 0.000 0.256 272 D C -1.080 175.137 176.300 -0.137 0.000 1.239 272 D CA -0.177 53.741 54.000 -0.136 0.000 0.925 272 D CB 1.899 42.642 40.800 -0.094 0.000 1.145 272 D HN 0.403 nan 8.370 nan 0.000 0.542 273 V N 1.984 121.834 119.914 -0.107 0.000 2.443 273 V HA 0.160 4.289 4.120 0.015 0.000 0.293 273 V C 0.304 176.390 176.094 -0.013 0.000 1.021 273 V CA -0.941 61.314 62.300 -0.076 0.000 0.848 273 V CB 2.072 33.850 31.823 -0.075 0.000 0.998 273 V HN 0.336 nan 8.190 nan 0.000 0.424 274 E N 3.381 123.573 120.200 -0.013 0.000 2.452 274 E HA 0.116 4.475 4.350 0.015 0.000 0.261 274 E C -1.340 175.303 176.600 0.071 0.000 0.987 274 E CA 0.494 56.901 56.400 0.013 0.000 0.926 274 E CB 0.404 30.093 29.700 -0.018 0.000 0.934 274 E HN 0.594 nan 8.360 nan 0.000 0.452 275 Y N 3.413 123.668 120.300 -0.075 0.000 2.442 275 Y HA 0.441 5.000 4.550 0.015 0.000 0.344 275 Y C -1.219 174.637 175.900 -0.072 0.000 0.976 275 Y CA -0.933 57.120 58.100 -0.078 0.000 1.040 275 Y CB 1.303 39.708 38.460 -0.091 0.000 1.228 275 Y HN 0.339 nan 8.280 nan 0.000 0.451 276 K N 4.221 124.263 120.400 -0.595 0.000 2.378 276 K HA 0.801 5.129 4.320 0.015 0.000 0.252 276 K C -0.452 175.788 176.600 -0.601 0.000 0.931 276 K CA -0.311 55.740 56.287 -0.394 0.000 0.794 276 K CB 1.920 34.277 32.500 -0.238 0.000 1.181 276 K HN 1.013 nan 8.250 nan 0.000 0.425 277 G N 1.502 110.136 108.800 -0.276 0.000 2.270 277 G HA2 -0.142 3.827 3.960 0.015 0.000 0.268 277 G HA3 -0.142 3.827 3.960 0.015 0.000 0.268 277 G C -1.787 173.138 174.900 0.041 0.000 1.312 277 G CA -0.770 44.227 45.100 -0.172 0.000 1.050 277 G HN 0.509 nan 8.290 nan 0.000 0.474 278 D N 1.048 121.517 120.400 0.116 0.000 2.316 278 D HA 0.494 5.143 4.640 0.015 0.000 0.245 278 D C -1.113 175.297 176.300 0.183 0.000 1.171 278 D CA -1.814 52.279 54.000 0.156 0.000 0.856 278 D CB 1.677 42.575 40.800 0.163 0.000 1.090 278 D HN -0.021 nan 8.370 nan 0.000 0.476 279 P HA -0.107 nan 4.420 nan 0.000 0.223 279 P C 1.021 178.306 177.300 -0.026 0.000 1.144 279 P CA 0.814 63.765 63.100 -0.247 0.000 0.783 279 P CB 0.390 31.554 31.700 -0.894 0.000 0.771 280 K N -0.721 119.801 120.400 0.203 0.000 2.243 280 K HA 0.156 4.485 4.320 0.015 0.000 0.201 280 K C 1.891 178.560 176.600 0.114 0.000 1.051 280 K CA 0.888 57.300 56.287 0.207 0.000 0.970 280 K CB -0.592 32.063 32.500 0.258 0.000 0.755 280 K HN 0.055 nan 8.250 nan 0.000 0.465 281 A N 1.489 124.384 122.820 0.126 0.000 2.216 281 A HA -0.050 4.279 4.320 0.015 0.000 0.214 281 A C 1.147 178.782 177.584 0.084 0.000 1.160 281 A CA 0.241 52.345 52.037 0.111 0.000 0.725 281 A CB -0.267 18.817 19.000 0.140 0.000 0.784 281 A HN 0.076 nan 8.150 nan 0.000 0.472 282 V N 1.527 121.444 119.914 0.006 0.000 2.585 282 V HA 0.338 4.467 4.120 0.015 0.000 0.296 282 V C 0.095 176.142 176.094 -0.078 0.000 1.035 282 V CA 0.441 62.677 62.300 -0.106 0.000 1.084 282 V CB 0.274 31.840 31.823 -0.428 0.000 0.953 282 V HN 0.652 nan 8.190 nan 0.000 0.483 283 K N 5.688 126.055 120.400 -0.054 0.000 2.556 283 K HA 0.515 4.844 4.320 0.015 0.000 0.274 283 K C -0.730 175.816 176.600 -0.091 0.000 0.966 283 K CA -1.011 55.226 56.287 -0.082 0.000 0.865 283 K CB 1.881 34.346 32.500 -0.057 0.000 1.444 283 K HN 0.559 nan 8.250 nan 0.000 0.433 284 I N 2.160 122.651 120.570 -0.131 0.000 2.752 284 I HA -0.062 4.116 4.170 0.015 0.000 0.287 284 I C 0.296 176.361 176.117 -0.087 0.000 1.188 284 I CA 0.297 61.516 61.300 -0.136 0.000 1.427 284 I CB 0.563 38.455 38.000 -0.180 0.000 1.365 284 I HN 0.766 nan 8.210 nan 0.000 0.585 285 E N 4.821 124.976 120.200 -0.075 0.000 2.239 285 E HA 0.167 4.526 4.350 0.015 0.000 0.261 285 E C 0.295 176.865 176.600 -0.049 0.000 1.016 285 E CA -0.655 55.714 56.400 -0.052 0.000 0.882 285 E CB 1.131 30.808 29.700 -0.038 0.000 1.190 285 E HN 0.555 nan 8.360 nan 0.000 0.415 286 E N 1.145 121.324 120.200 -0.034 0.000 2.086 286 E HA -0.254 4.104 4.350 0.015 0.000 0.200 286 E C 1.926 178.517 176.600 -0.015 0.000 1.012 286 E CA 2.633 59.019 56.400 -0.024 0.000 0.812 286 E CB -0.416 29.275 29.700 -0.016 0.000 0.743 286 E HN 0.598 nan 8.360 nan 0.000 0.453 287 S N -0.561 115.129 115.700 -0.016 0.000 2.453 287 S HA -0.087 4.392 4.470 0.015 0.000 0.231 287 S C 1.858 176.466 174.600 0.013 0.000 1.005 287 S CA 0.957 59.158 58.200 0.002 0.000 0.949 287 S CB -0.264 62.931 63.200 -0.008 0.000 0.774 287 S HN 0.327 nan 8.310 nan 0.000 0.510 288 E N 1.242 121.422 120.200 -0.034 0.000 2.051 288 E HA -0.050 4.308 4.350 0.015 0.000 0.192 288 E C 1.942 178.550 176.600 0.014 0.000 0.991 288 E CA 1.463 57.836 56.400 -0.046 0.000 0.799 288 E CB -0.400 29.233 29.700 -0.112 0.000 0.748 288 E HN 0.563 nan 8.360 nan 0.000 0.449 289 I N 1.813 122.372 120.570 -0.019 0.000 2.091 289 I HA -0.341 3.838 4.170 0.015 0.000 0.239 289 I C 2.011 178.141 176.117 0.022 0.000 1.061 289 I CA 1.035 62.325 61.300 -0.017 0.000 1.317 289 I CB -0.422 37.556 38.000 -0.036 0.000 1.031 289 I HN 0.111 nan 8.210 nan 0.000 0.401 290 N N 0.266 118.988 118.700 0.037 0.000 2.094 290 N HA -0.278 4.471 4.740 0.015 0.000 0.191 290 N C 1.802 177.360 175.510 0.080 0.000 1.023 290 N CA 1.666 54.746 53.050 0.050 0.000 0.857 290 N CB -0.782 37.734 38.487 0.048 0.000 1.013 290 N HN 0.456 nan 8.380 nan 0.000 0.426 291 Y N 1.388 121.672 120.300 -0.027 0.000 2.145 291 Y HA -0.051 4.508 4.550 0.015 0.000 0.286 291 Y C 2.207 178.097 175.900 -0.016 0.000 1.145 291 Y CA 1.323 59.409 58.100 -0.023 0.000 1.148 291 Y CB -0.288 38.147 38.460 -0.041 0.000 0.981 291 Y HN -0.031 nan 8.280 nan 0.000 0.507 292 L N -0.641 120.651 121.223 0.115 0.000 2.044 292 L HA -0.200 4.148 4.340 0.015 0.000 0.205 292 L C 2.419 179.292 176.870 0.005 0.000 1.075 292 L CA 0.997 55.853 54.840 0.026 0.000 0.747 292 L CB -0.644 41.432 42.059 0.028 0.000 0.903 292 L HN 0.275 nan 8.230 nan 0.000 0.435 293 L N -0.050 121.181 121.223 0.013 0.000 2.079 293 L HA -0.261 4.088 4.340 0.015 0.000 0.210 293 L C 2.525 179.443 176.870 0.079 0.000 1.081 293 L CA 1.362 56.228 54.840 0.045 0.000 0.752 293 L CB -0.773 41.298 42.059 0.020 0.000 0.896 293 L HN 0.483 nan 8.230 nan 0.000 0.433 294 N N 0.267 118.971 118.700 0.007 0.000 2.058 294 N HA -0.205 4.544 4.740 0.015 0.000 0.191 294 N C 1.972 177.474 175.510 -0.013 0.000 1.037 294 N CA 1.832 54.872 53.050 -0.016 0.000 0.848 294 N CB -0.002 38.441 38.487 -0.072 0.000 1.021 294 N HN 0.187 nan 8.380 nan 0.000 0.422 295 V N 0.844 120.706 119.914 -0.087 0.000 2.343 295 V HA -0.219 3.910 4.120 0.015 0.000 0.247 295 V C 2.158 178.326 176.094 0.124 0.000 1.051 295 V CA 1.864 64.147 62.300 -0.029 0.000 1.036 295 V CB -0.931 30.790 31.823 -0.169 0.000 0.654 295 V HN 0.441 nan 8.190 nan 0.000 0.451 296 Y N 1.707 122.031 120.300 0.040 0.000 2.069 296 Y HA -0.332 4.226 4.550 0.015 0.000 0.278 296 Y C 2.278 178.312 175.900 0.224 0.000 1.175 296 Y CA 2.763 60.942 58.100 0.132 0.000 1.134 296 Y CB -0.467 37.984 38.460 -0.015 0.000 0.965 296 Y HN 0.430 nan 8.280 nan 0.000 0.498 297 N N -1.404 117.373 118.700 0.127 0.000 2.446 297 N HA -0.082 4.667 4.740 0.015 0.000 0.179 297 N C 1.554 177.054 175.510 -0.018 0.000 1.054 297 N CA 0.925 54.020 53.050 0.075 0.000 0.905 297 N CB -0.001 38.580 38.487 0.157 0.000 0.973 297 N HN 0.543 nan 8.380 nan 0.000 0.448 298 T N -2.517 112.031 114.554 -0.009 0.000 2.985 298 T HA -0.021 4.337 4.350 0.015 0.000 0.266 298 T C 1.391 175.975 174.700 -0.194 0.000 1.076 298 T CA 1.010 63.062 62.100 -0.081 0.000 1.135 298 T CB -0.198 68.626 68.868 -0.074 0.000 0.890 298 T HN 0.207 nan 8.240 nan 0.000 0.480 299 H N -0.239 118.704 119.070 -0.211 0.000 2.399 299 H HA 0.410 4.975 4.556 0.015 0.000 0.300 299 H C -0.095 174.883 175.328 -0.583 0.000 1.048 299 H CA 0.467 56.287 56.048 -0.380 0.000 1.370 299 H CB 0.050 29.565 29.762 -0.411 0.000 1.428 299 H HN 0.340 nan 8.280 nan 0.000 0.534 300 F N 0.153 119.855 119.950 -0.413 0.000 2.425 300 F HA 0.265 4.800 4.527 0.015 0.000 0.331 300 F C 1.337 176.974 175.800 -0.272 0.000 1.085 300 F CA -0.614 57.111 58.000 -0.458 0.000 1.028 300 F CB 1.602 40.083 39.000 -0.866 0.000 1.177 300 F HN -0.227 nan 8.300 nan 0.000 0.487 301 K N 0.705 121.119 120.400 0.022 0.000 2.031 301 K HA -0.074 4.255 4.320 0.015 0.000 0.205 301 K C 0.526 177.180 176.600 0.091 0.000 1.049 301 K CA 0.901 57.209 56.287 0.034 0.000 0.939 301 K CB 0.050 32.564 32.500 0.024 0.000 0.717 301 K HN 0.353 nan 8.250 nan 0.000 0.438 302 K N 2.130 122.624 120.400 0.157 0.000 2.338 302 K HA -0.011 4.318 4.320 0.015 0.000 0.290 302 K C -0.586 176.167 176.600 0.255 0.000 1.069 302 K CA -0.127 56.262 56.287 0.170 0.000 0.941 302 K CB 0.507 33.102 32.500 0.159 0.000 1.023 302 K HN -0.009 nan 8.250 nan 0.000 0.477 303 Q N 3.349 123.259 119.800 0.183 0.000 2.306 303 Q HA 0.299 4.648 4.340 0.015 0.000 0.241 303 Q C -0.327 175.763 176.000 0.151 0.000 0.948 303 Q CA -0.322 55.606 55.803 0.208 0.000 0.886 303 Q CB 1.409 30.214 28.738 0.112 0.000 1.227 303 Q HN 0.595 nan 8.270 nan 0.000 0.457 304 L N 1.002 122.303 121.223 0.131 0.000 2.346 304 L HA 0.425 4.774 4.340 0.015 0.000 0.276 304 L C 0.248 177.120 176.870 0.004 0.000 1.006 304 L CA -0.559 54.270 54.840 -0.018 0.000 0.817 304 L CB 1.966 43.897 42.059 -0.213 0.000 1.272 304 L HN 0.706 nan 8.230 nan 0.000 0.421 305 S N 1.997 117.690 115.700 -0.011 0.000 2.767 305 S HA 0.447 4.925 4.470 0.015 0.000 0.300 305 S C 0.932 175.517 174.600 -0.025 0.000 1.123 305 S CA -0.775 57.420 58.200 -0.008 0.000 0.992 305 S CB 1.808 65.010 63.200 0.003 0.000 1.138 305 S HN 0.680 nan 8.310 nan 0.000 0.550 306 R N 0.304 120.794 120.500 -0.017 0.000 2.119 306 R HA -0.164 4.185 4.340 0.015 0.000 0.246 306 R C 0.882 177.172 176.300 -0.016 0.000 1.146 306 R CA 2.288 58.376 56.100 -0.019 0.000 0.962 306 R CB -0.712 29.582 30.300 -0.011 0.000 0.863 306 R HN 0.721 nan 8.270 nan 0.000 0.442 307 D N 0.188 120.583 120.400 -0.008 0.000 2.310 307 D HA -0.115 4.533 4.640 0.015 0.000 0.212 307 D C 1.003 177.303 176.300 0.000 0.000 0.965 307 D CA 0.836 54.836 54.000 -0.001 0.000 0.879 307 D CB -0.180 40.623 40.800 0.004 0.000 0.921 307 D HN 0.287 nan 8.370 nan 0.000 0.510 308 D N 0.383 120.777 120.400 -0.011 0.000 2.317 308 D HA 0.010 4.659 4.640 0.015 0.000 0.211 308 D C 0.927 177.223 176.300 -0.007 0.000 0.966 308 D CA 0.114 54.106 54.000 -0.013 0.000 0.876 308 D CB 0.539 41.313 40.800 -0.043 0.000 0.927 308 D HN 0.284 nan 8.370 nan 0.000 0.519 309 I N 1.713 122.275 120.570 -0.013 0.000 2.517 309 I HA -0.084 4.095 4.170 0.015 0.000 0.285 309 I C 1.681 177.815 176.117 0.028 0.000 1.106 309 I CA -0.255 61.040 61.300 -0.008 0.000 1.402 309 I CB 1.485 39.465 38.000 -0.033 0.000 1.399 309 I HN -0.186 nan 8.210 nan 0.000 0.535 310 V N 3.938 123.887 119.914 0.058 0.000 3.431 310 V HA 0.282 4.411 4.120 0.015 0.000 0.253 310 V C -0.045 176.152 176.094 0.171 0.000 1.184 310 V CA 0.016 62.364 62.300 0.079 0.000 1.104 310 V CB 0.021 31.874 31.823 0.050 0.000 0.799 310 V HN 0.784 nan 8.190 nan 0.000 0.462 311 W N 0.497 121.755 121.300 -0.070 0.000 3.153 311 W HA 0.651 5.320 4.660 0.014 0.000 0.316 311 W C -1.072 175.413 176.519 -0.057 0.000 1.255 311 W CA 0.072 57.379 57.345 -0.064 0.000 1.192 311 W CB 1.258 30.695 29.460 -0.039 0.000 1.400 311 W HN 0.214 nan 8.180 nan 0.000 0.568 312 T N 0.924 115.037 114.554 -0.737 0.000 2.883 312 T HA 0.827 5.186 4.350 0.015 0.000 0.301 312 T C -1.369 172.628 174.700 -1.172 0.000 1.158 312 T CA -0.584 61.063 62.100 -0.755 0.000 1.007 312 T CB 2.203 70.814 68.868 -0.430 0.000 1.186 312 T HN 0.878 nan 8.240 nan 0.000 0.499 313 Y N -1.437 118.297 120.300 -0.944 0.000 2.625 313 Y HA 0.874 5.433 4.550 0.015 0.000 0.338 313 Y C -0.660 175.010 175.900 -0.384 0.000 1.123 313 Y CA -1.114 56.519 58.100 -0.779 0.000 1.046 313 Y CB 1.537 39.433 38.460 -0.941 0.000 1.299 313 Y HN 0.895 nan 8.280 nan 0.000 0.464 314 S N -0.012 115.608 115.700 -0.133 0.000 2.556 314 S HA 0.896 5.374 4.470 0.015 0.000 0.271 314 S C -0.893 173.659 174.600 -0.080 0.000 1.135 314 S CA -0.003 58.109 58.200 -0.145 0.000 0.858 314 S CB 1.692 64.779 63.200 -0.188 0.000 1.114 314 S HN 1.610 nan 8.310 nan 0.000 0.468 315 G N 0.493 109.225 108.800 -0.114 0.000 2.660 315 G HA2 0.593 4.562 3.960 0.015 0.000 0.290 315 G HA3 0.593 4.562 3.960 0.015 0.000 0.290 315 G C -1.226 173.544 174.900 -0.216 0.000 1.432 315 G CA -0.158 44.863 45.100 -0.132 0.000 0.807 315 G HN 1.430 nan 8.290 nan 0.000 0.485 316 V N -1.134 118.621 119.914 -0.265 0.000 2.370 316 V HA 0.651 4.780 4.120 0.015 0.000 0.283 316 V C 0.166 176.158 176.094 -0.170 0.000 1.023 316 V CA -1.309 60.817 62.300 -0.291 0.000 0.857 316 V CB 0.937 32.485 31.823 -0.459 0.000 0.985 316 V HN 0.714 nan 8.190 nan 0.000 0.443 317 R N 6.034 126.467 120.500 -0.112 0.000 2.421 317 R HA 0.283 4.632 4.340 0.015 0.000 0.305 317 R C -2.370 173.892 176.300 -0.064 0.000 1.039 317 R CA -1.120 54.943 56.100 -0.063 0.000 1.003 317 R CB 0.447 30.729 30.300 -0.030 0.000 0.959 317 R HN 0.604 nan 8.270 nan 0.000 0.427 318 P HA 0.117 nan 4.420 nan 0.000 0.274 318 P C -0.827 176.477 177.300 0.008 0.000 1.504 318 P CA 0.040 63.120 63.100 -0.034 0.000 1.011 318 P CB 0.536 32.210 31.700 -0.042 0.000 1.366 319 L N 3.398 124.627 121.223 0.010 0.000 2.296 319 L HA 0.335 4.684 4.340 0.015 0.000 0.286 319 L C 0.882 177.770 176.870 0.030 0.000 1.023 319 L CA -1.037 53.806 54.840 0.005 0.000 0.812 319 L CB 1.767 43.808 42.059 -0.029 0.000 1.223 319 L HN 0.326 nan 8.230 nan 0.000 0.421 320 C N 3.129 122.449 119.300 0.032 0.000 2.519 320 C HA -0.081 4.387 4.460 0.015 0.000 0.402 320 C C 0.911 175.879 174.990 -0.036 0.000 1.475 320 C CA -0.373 58.648 59.018 0.005 0.000 1.504 320 C CB -0.928 26.750 27.740 -0.104 0.000 2.454 320 C HN 0.678 nan 8.230 nan 0.000 0.615 321 D N 4.218 124.618 120.400 0.001 0.000 2.389 321 D HA -0.012 4.637 4.640 0.015 0.000 0.278 321 D C 0.885 177.167 176.300 -0.031 0.000 1.398 321 D CA 0.268 54.263 54.000 -0.007 0.000 1.090 321 D CB 0.264 41.077 40.800 0.022 0.000 1.108 321 D HN 0.734 nan 8.370 nan 0.000 0.532 322 D N 2.210 122.576 120.400 -0.057 0.000 2.352 322 D HA -0.060 4.589 4.640 0.015 0.000 0.236 322 D C 0.312 176.585 176.300 -0.045 0.000 1.148 322 D CA -0.185 53.779 54.000 -0.059 0.000 0.844 322 D CB -0.512 40.237 40.800 -0.085 0.000 0.933 322 D HN 0.507 nan 8.370 nan 0.000 0.507 323 E N -1.069 119.110 120.200 -0.035 0.000 2.735 323 E HA -0.263 4.096 4.350 0.015 0.000 0.261 323 E C -0.386 176.192 176.600 -0.037 0.000 1.137 323 E CA 0.834 57.217 56.400 -0.030 0.000 0.754 323 E CB -1.785 27.901 29.700 -0.022 0.000 1.352 323 E HN 0.289 nan 8.360 nan 0.000 0.430 324 S N -0.092 115.577 115.700 -0.052 0.000 2.525 324 S HA -0.014 4.465 4.470 0.015 0.000 0.285 324 S C 1.011 175.579 174.600 -0.052 0.000 1.283 324 S CA 0.447 58.610 58.200 -0.062 0.000 1.072 324 S CB 0.942 64.084 63.200 -0.096 0.000 0.867 324 S HN 0.334 nan 8.310 nan 0.000 0.492 325 D N 3.620 123.995 120.400 -0.043 0.000 2.149 325 D HA -0.087 4.562 4.640 0.015 0.000 0.198 325 D C 0.467 176.743 176.300 -0.039 0.000 0.990 325 D CA 1.198 55.177 54.000 -0.034 0.000 0.839 325 D CB 0.169 40.955 40.800 -0.025 0.000 0.948 325 D HN 0.385 nan 8.370 nan 0.000 0.460 326 S N -1.107 114.564 115.700 -0.049 0.000 2.429 326 S HA 0.306 4.785 4.470 0.015 0.000 0.302 326 S C -1.898 172.664 174.600 -0.064 0.000 1.115 326 S CA -1.737 56.433 58.200 -0.049 0.000 1.095 326 S CB 1.491 64.668 63.200 -0.037 0.000 0.987 326 S HN -0.079 nan 8.310 nan 0.000 0.474 327 P HA -0.234 nan 4.420 nan 0.000 0.215 327 P C 1.596 178.860 177.300 -0.060 0.000 1.157 327 P CA 1.203 64.269 63.100 -0.058 0.000 0.874 327 P CB 0.008 31.675 31.700 -0.055 0.000 0.790 328 Q N -0.448 119.325 119.800 -0.045 0.000 2.234 328 Q HA -0.161 4.188 4.340 0.015 0.000 0.206 328 Q C 1.713 177.675 176.000 -0.064 0.000 0.980 328 Q CA 1.989 57.783 55.803 -0.014 0.000 0.869 328 Q CB -0.918 27.835 28.738 0.025 0.000 0.912 328 Q HN 0.160 nan 8.270 nan 0.000 0.436 329 A N 0.784 123.508 122.820 -0.160 0.000 2.195 329 A HA 0.247 4.576 4.320 0.015 0.000 0.210 329 A C 0.985 178.357 177.584 -0.353 0.000 1.165 329 A CA -0.410 51.377 52.037 -0.418 0.000 0.806 329 A CB -0.084 18.698 19.000 -0.364 0.000 0.847 329 A HN 0.335 nan 8.150 nan 0.000 0.482 330 I N 0.747 121.192 120.570 -0.207 0.000 2.752 330 I HA -0.012 4.167 4.170 0.015 0.000 0.287 330 I C 1.083 177.071 176.117 -0.215 0.000 1.188 330 I CA 0.059 61.254 61.300 -0.174 0.000 1.427 330 I CB 0.635 38.566 38.000 -0.115 0.000 1.365 330 I HN 0.050 nan 8.210 nan 0.000 0.585 331 T N 4.720 119.150 114.554 -0.207 0.000 2.928 331 T HA 0.065 4.424 4.350 0.015 0.000 0.305 331 T C 0.967 175.522 174.700 -0.242 0.000 1.035 331 T CA -0.136 61.816 62.100 -0.247 0.000 1.145 331 T CB 0.220 68.965 68.868 -0.206 0.000 0.963 331 T HN 0.452 nan 8.240 nan 0.000 0.545 332 R N 2.606 122.883 120.500 -0.371 0.000 2.320 332 R HA 0.235 4.584 4.340 0.015 0.000 0.211 332 R C 0.279 176.467 176.300 -0.186 0.000 0.931 332 R CA -0.116 55.800 56.100 -0.306 0.000 1.071 332 R CB -0.095 29.898 30.300 -0.512 0.000 1.025 332 R HN 0.561 nan 8.270 nan 0.000 0.495 333 D N -0.106 120.180 120.400 -0.190 0.000 2.344 333 D HA 0.012 4.661 4.640 0.015 0.000 0.244 333 D C -0.346 175.926 176.300 -0.047 0.000 1.134 333 D CA -0.292 53.624 54.000 -0.140 0.000 0.930 333 D CB 0.599 41.266 40.800 -0.222 0.000 1.175 333 D HN 0.037 nan 8.370 nan 0.000 0.437 334 Y N -1.194 119.078 120.300 -0.047 0.000 2.432 334 Y HA 0.663 5.221 4.550 0.015 0.000 0.322 334 Y C -0.219 175.664 175.900 -0.028 0.000 1.246 334 Y CA -0.829 57.258 58.100 -0.022 0.000 1.268 334 Y CB 0.710 39.176 38.460 0.011 0.000 1.276 334 Y HN 0.019 nan 8.280 nan 0.000 0.499 335 T N 3.316 117.968 114.554 0.164 0.000 2.886 335 T HA 0.575 4.934 4.350 0.015 0.000 0.292 335 T C -0.899 173.976 174.700 0.292 0.000 1.012 335 T CA -0.685 61.441 62.100 0.044 0.000 0.982 335 T CB 0.991 69.634 68.868 -0.375 0.000 1.018 335 T HN 0.600 nan 8.240 nan 0.000 0.451 336 L N 2.591 123.988 121.223 0.290 0.000 2.346 336 L HA 0.646 4.995 4.340 0.015 0.000 0.274 336 L C -0.491 176.578 176.870 0.331 0.000 1.007 336 L CA -0.880 54.167 54.840 0.346 0.000 0.818 336 L CB 1.863 44.104 42.059 0.303 0.000 1.284 336 L HN 0.607 nan 8.230 nan 0.000 0.424 337 D N 3.176 123.811 120.400 0.391 0.000 2.696 337 D HA 0.361 5.010 4.640 0.015 0.000 0.251 337 D C -1.528 174.962 176.300 0.318 0.000 1.188 337 D CA -0.377 53.834 54.000 0.352 0.000 0.876 337 D CB 2.684 43.725 40.800 0.402 0.000 1.334 337 D HN 0.329 nan 8.370 nan 0.000 0.540 338 I N 3.535 124.268 120.570 0.273 0.000 2.377 338 I HA 0.397 4.576 4.170 0.015 0.000 0.293 338 I C -1.569 174.750 176.117 0.336 0.000 0.987 338 I CA -0.254 61.208 61.300 0.269 0.000 1.185 338 I CB 1.477 39.615 38.000 0.230 0.000 1.341 338 I HN 0.416 nan 8.210 nan 0.000 0.455 339 H N 4.257 123.434 119.070 0.178 0.000 2.856 339 H HA 0.471 5.037 4.556 0.016 0.000 0.355 339 H C -1.431 173.987 175.328 0.149 0.000 1.079 339 H CA -0.775 55.374 56.048 0.169 0.000 1.240 339 H CB 1.245 31.120 29.762 0.188 0.000 1.701 339 H HN 0.746 nan 8.280 nan 0.000 0.527 340 D N 1.329 121.652 120.400 -0.128 0.000 2.549 340 D HA 0.390 5.039 4.640 0.015 0.000 0.270 340 D C -0.609 175.564 176.300 -0.211 0.000 1.181 340 D CA -0.858 53.084 54.000 -0.096 0.000 1.070 340 D CB 1.295 42.130 40.800 0.058 0.000 1.154 340 D HN 0.447 nan 8.370 nan 0.000 0.602 341 E N -0.530 119.599 120.200 -0.120 0.000 2.316 341 E HA 0.288 4.647 4.350 0.015 0.000 0.254 341 E C -1.068 175.486 176.600 -0.075 0.000 0.902 341 E CA -0.776 55.557 56.400 -0.113 0.000 0.801 341 E CB -0.085 29.541 29.700 -0.124 0.000 1.270 341 E HN 0.468 nan 8.360 nan 0.000 0.414 342 N N 3.696 122.364 118.700 -0.054 0.000 2.758 342 N HA -0.202 4.547 4.740 0.015 0.000 0.248 342 N C 0.734 176.238 175.510 -0.010 0.000 1.076 342 N CA 1.335 54.366 53.050 -0.031 0.000 0.696 342 N CB -1.497 36.969 38.487 -0.035 0.000 0.979 342 N HN 1.113 nan 8.380 nan 0.000 0.550 343 G N -1.474 107.335 108.800 0.016 0.000 2.196 343 G HA2 -0.393 3.576 3.960 0.015 0.000 0.268 343 G HA3 -0.393 3.576 3.960 0.015 0.000 0.268 343 G C 0.240 175.237 174.900 0.162 0.000 0.975 343 G CA 1.448 46.589 45.100 0.069 0.000 0.648 343 G HN 0.591 nan 8.290 nan 0.000 0.538 344 K N -0.835 119.623 120.400 0.096 0.000 2.313 344 K HA 0.756 5.085 4.320 0.015 0.000 0.235 344 K C 0.720 177.302 176.600 -0.030 0.000 1.035 344 K CA -0.367 55.969 56.287 0.082 0.000 0.868 344 K CB 1.610 34.114 32.500 0.007 0.000 1.232 344 K HN 1.479 nan 8.250 nan 0.000 0.459 345 A N 1.266 124.042 122.820 -0.073 0.000 2.251 345 A HA -0.090 4.238 4.320 0.015 0.000 0.283 345 A C -2.353 175.268 177.584 0.062 0.000 1.415 345 A CA -0.234 51.733 52.037 -0.118 0.000 0.742 345 A CB -1.881 16.772 19.000 -0.578 0.000 1.151 345 A HN 0.305 nan 8.150 nan 0.000 0.354 346 P HA 0.373 nan 4.420 nan 0.000 0.269 346 P C -0.312 177.145 177.300 0.262 0.000 1.209 346 P CA -0.111 62.894 63.100 -0.158 0.000 0.776 346 P CB 0.862 32.106 31.700 -0.760 0.000 0.876 347 L N 4.148 125.540 121.223 0.282 0.000 2.318 347 L HA 0.452 4.801 4.340 0.015 0.000 0.277 347 L C -1.044 175.937 176.870 0.185 0.000 1.008 347 L CA -0.787 54.192 54.840 0.232 0.000 0.846 347 L CB 0.364 42.641 42.059 0.363 0.000 1.220 347 L HN 0.191 nan 8.230 nan 0.000 0.423 348 L N 5.081 126.363 121.223 0.098 0.000 2.292 348 L HA 0.771 5.120 4.340 0.015 0.000 0.284 348 L C -0.222 176.731 176.870 0.138 0.000 1.065 348 L CA 0.333 55.258 54.840 0.142 0.000 0.806 348 L CB 1.329 43.453 42.059 0.108 0.000 1.175 348 L HN 0.868 nan 8.230 nan 0.000 0.431 349 S N 3.585 119.439 115.700 0.257 0.000 2.541 349 S HA 0.785 5.264 4.470 0.015 0.000 0.280 349 S C -1.029 173.700 174.600 0.215 0.000 1.112 349 S CA -0.847 57.503 58.200 0.250 0.000 0.925 349 S CB 1.786 65.328 63.200 0.571 0.000 1.067 349 S HN 0.362 nan 8.310 nan 0.000 0.479 350 V N 2.750 122.610 119.914 -0.090 0.000 2.448 350 V HA 0.602 4.730 4.120 0.015 0.000 0.295 350 V C -1.423 174.467 176.094 -0.341 0.000 1.025 350 V CA -0.532 61.731 62.300 -0.061 0.000 0.859 350 V CB 0.781 32.566 31.823 -0.064 0.000 0.988 350 V HN 0.868 nan 8.190 nan 0.000 0.431 351 F N 2.892 122.904 119.950 0.103 0.000 2.499 351 F HA 0.781 5.316 4.527 0.014 0.000 0.333 351 F C 0.832 176.660 175.800 0.047 0.000 1.138 351 F CA 0.191 58.228 58.000 0.061 0.000 0.945 351 F CB 1.667 40.668 39.000 0.001 0.000 1.181 351 F HN 0.886 nan 8.300 nan 0.000 0.435 352 G N 1.525 110.403 108.800 0.129 0.000 2.645 352 G HA2 0.366 4.335 3.960 0.015 0.000 0.239 352 G HA3 0.366 4.335 3.960 0.015 0.000 0.239 352 G C -0.013 174.942 174.900 0.092 0.000 1.331 352 G CA -0.054 45.105 45.100 0.099 0.000 0.890 352 G HN 2.017 nan 8.290 nan 0.000 0.572 353 G N -1.043 107.824 108.800 0.112 0.000 2.551 353 G HA2 0.347 4.316 3.960 0.015 0.000 0.604 353 G HA3 0.347 4.316 3.960 0.015 0.000 0.604 353 G C -0.198 174.715 174.900 0.023 0.000 1.116 353 G CA 0.577 45.704 45.100 0.046 0.000 1.285 353 G HN 0.875 nan 8.290 nan 0.000 0.586 354 K N 0.944 121.387 120.400 0.072 0.000 2.440 354 K HA 0.237 4.566 4.320 0.015 0.000 0.270 354 K C 1.722 178.357 176.600 0.059 0.000 0.980 354 K CA -0.284 56.050 56.287 0.078 0.000 0.953 354 K CB 1.031 33.609 32.500 0.131 0.000 0.925 354 K HN 0.345 nan 8.250 nan 0.000 0.497 355 L N 2.415 123.669 121.223 0.053 0.000 2.042 355 L HA -0.250 4.099 4.340 0.015 0.000 0.210 355 L C 2.033 178.984 176.870 0.136 0.000 1.076 355 L CA 1.929 56.796 54.840 0.046 0.000 0.749 355 L CB -0.337 41.703 42.059 -0.032 0.000 0.893 355 L HN 0.798 nan 8.230 nan 0.000 0.432 356 T N -1.458 113.156 114.554 0.100 0.000 2.685 356 T HA -0.228 4.130 4.350 0.015 0.000 0.268 356 T C 1.464 176.183 174.700 0.032 0.000 1.034 356 T CA 1.979 64.127 62.100 0.080 0.000 1.149 356 T CB -0.572 68.341 68.868 0.076 0.000 0.860 356 T HN 0.660 nan 8.240 nan 0.000 0.449 357 T N -0.597 113.967 114.554 0.016 0.000 3.145 357 T HA 0.156 4.515 4.350 0.015 0.000 0.255 357 T C 1.520 176.081 174.700 -0.232 0.000 1.039 357 T CA -0.334 61.729 62.100 -0.062 0.000 0.928 357 T CB -0.601 68.321 68.868 0.090 0.000 1.029 357 T HN 0.624 nan 8.240 nan 0.000 0.554 358 Y N 1.303 121.488 120.300 -0.193 0.000 2.293 358 Y HA 0.251 4.810 4.550 0.014 0.000 0.291 358 Y C 2.388 178.134 175.900 -0.257 0.000 1.137 358 Y CA 0.390 58.342 58.100 -0.247 0.000 1.202 358 Y CB -0.234 38.116 38.460 -0.183 0.000 0.990 358 Y HN 0.110 nan 8.280 nan 0.000 0.537 359 R N 0.655 120.277 120.500 -1.464 0.000 2.093 359 R HA -0.070 4.279 4.340 0.015 0.000 0.224 359 R C 1.947 177.868 176.300 -0.632 0.000 1.101 359 R CA 0.758 56.155 56.100 -1.172 0.000 0.979 359 R CB 0.053 29.710 30.300 -1.071 0.000 0.877 359 R HN 0.175 nan 8.270 nan 0.000 0.441 360 K N 1.161 121.238 120.400 -0.539 0.000 2.032 360 K HA -0.182 4.146 4.320 0.015 0.000 0.209 360 K C 2.077 178.241 176.600 -0.728 0.000 1.048 360 K CA 1.065 57.037 56.287 -0.525 0.000 0.927 360 K CB -0.692 31.614 32.500 -0.323 0.000 0.712 360 K HN 0.246 nan 8.250 nan 0.000 0.441 361 L N 0.690 121.537 121.223 -0.627 0.000 1.989 361 L HA -0.207 4.142 4.340 0.015 0.000 0.211 361 L C 2.250 178.920 176.870 -0.333 0.000 1.071 361 L CA 1.897 56.364 54.840 -0.622 0.000 0.749 361 L CB -0.449 41.090 42.059 -0.866 0.000 0.890 361 L HN 0.159 nan 8.230 nan 0.000 0.431 362 A N -0.755 121.883 122.820 -0.303 0.000 1.978 362 A HA -0.297 4.032 4.320 0.015 0.000 0.220 362 A C 2.164 179.671 177.584 -0.128 0.000 1.170 362 A CA 2.063 53.998 52.037 -0.170 0.000 0.636 362 A CB -0.607 18.304 19.000 -0.149 0.000 0.810 362 A HN 0.668 nan 8.150 nan 0.000 0.448 363 E N -0.963 119.117 120.200 -0.199 0.000 2.033 363 E HA -0.157 4.202 4.350 0.015 0.000 0.189 363 E C 1.762 178.407 176.600 0.075 0.000 0.979 363 E CA 0.935 57.274 56.400 -0.101 0.000 0.802 363 E CB -0.241 29.364 29.700 -0.160 0.000 0.763 363 E HN 0.849 nan 8.360 nan 0.000 0.449 364 H N -0.473 118.610 119.070 0.022 0.000 2.390 364 H HA -0.144 4.420 4.556 0.014 0.000 0.298 364 H C 1.997 177.379 175.328 0.089 0.000 1.106 364 H CA 0.583 56.676 56.048 0.076 0.000 1.297 364 H CB -0.030 29.812 29.762 0.134 0.000 1.375 364 H HN 0.259 nan 8.280 nan 0.000 0.509 365 A N 1.195 124.122 122.820 0.178 0.000 1.930 365 A HA -0.106 4.223 4.320 0.015 0.000 0.217 365 A C 2.267 179.934 177.584 0.138 0.000 1.175 365 A CA 0.985 53.105 52.037 0.138 0.000 0.627 365 A CB -0.238 18.802 19.000 0.067 0.000 0.815 365 A HN 0.228 nan 8.150 nan 0.000 0.443 366 L N -0.621 120.671 121.223 0.116 0.000 2.179 366 L HA -0.061 4.287 4.340 0.015 0.000 0.208 366 L C 2.298 179.266 176.870 0.163 0.000 1.096 366 L CA 1.701 56.618 54.840 0.128 0.000 0.779 366 L CB -1.336 40.781 42.059 0.097 0.000 0.922 366 L HN 0.580 nan 8.230 nan 0.000 0.443 367 E N 0.593 120.888 120.200 0.157 0.000 2.035 367 E HA -0.293 4.066 4.350 0.015 0.000 0.204 367 E C 2.070 178.774 176.600 0.173 0.000 1.025 367 E CA 2.030 58.522 56.400 0.154 0.000 0.835 367 E CB 0.122 29.913 29.700 0.151 0.000 0.764 367 E HN 0.379 nan 8.360 nan 0.000 0.457 368 K N -0.086 120.428 120.400 0.190 0.000 2.147 368 K HA -0.126 4.203 4.320 0.015 0.000 0.205 368 K C 2.114 178.898 176.600 0.307 0.000 1.049 368 K CA 0.998 57.419 56.287 0.224 0.000 0.936 368 K CB -0.093 32.534 32.500 0.212 0.000 0.722 368 K HN 0.200 nan 8.250 nan 0.000 0.446 369 L N 0.690 122.092 121.223 0.298 0.000 2.478 369 L HA -0.068 4.281 4.340 0.015 0.000 0.223 369 L C 2.051 179.234 176.870 0.522 0.000 1.140 369 L CA 0.569 55.658 54.840 0.414 0.000 0.842 369 L CB -0.424 41.846 42.059 0.353 0.000 0.953 369 L HN 0.171 nan 8.230 nan 0.000 0.452 370 T N 0.514 115.275 114.554 0.346 0.000 2.595 370 T HA -0.119 4.239 4.350 0.015 0.000 0.264 370 T C -0.403 174.415 174.700 0.198 0.000 1.058 370 T CA 1.575 63.840 62.100 0.276 0.000 1.166 370 T CB -1.142 67.831 68.868 0.174 0.000 0.863 370 T HN 0.206 nan 8.240 nan 0.000 0.415 371 P HA -0.184 nan 4.420 nan 0.000 0.222 371 P C 0.678 177.792 177.300 -0.310 0.000 1.154 371 P CA 1.679 64.653 63.100 -0.210 0.000 0.874 371 P CB -0.322 31.112 31.700 -0.444 0.000 0.787 372 Y N -3.612 116.636 120.300 -0.085 0.000 2.466 372 Y HA 0.111 4.668 4.550 0.012 0.000 0.272 372 Y C 0.539 176.074 175.900 -0.608 0.000 1.169 372 Y CA -0.152 57.742 58.100 -0.344 0.000 1.285 372 Y CB -0.381 37.807 38.460 -0.453 0.000 1.078 372 Y HN -0.047 nan 8.280 nan 0.000 0.523 373 Y N 0.241 120.640 120.300 0.165 0.000 2.326 373 Y HA 0.306 4.863 4.550 0.012 0.000 0.329 373 Y C 0.464 176.405 175.900 0.068 0.000 0.973 373 Y CA -2.123 56.045 58.100 0.113 0.000 1.162 373 Y CB 0.883 39.412 38.460 0.115 0.000 1.147 373 Y HN -0.101 nan 8.280 nan 0.000 0.456 374 Q N 1.613 121.504 119.800 0.151 0.000 2.368 374 Q HA -0.332 4.016 4.340 0.015 0.000 0.467 374 Q C 1.722 177.776 176.000 0.090 0.000 0.675 374 Q CA 2.322 58.191 55.803 0.110 0.000 0.902 374 Q CB -1.408 27.399 28.738 0.115 0.000 3.098 374 Q HN 1.271 nan 8.270 nan 0.000 0.982 375 G N -0.663 108.183 108.800 0.078 0.000 2.604 375 G HA2 -0.269 3.699 3.960 0.015 0.000 0.205 375 G HA3 -0.269 3.699 3.960 0.015 0.000 0.205 375 G C 0.260 175.204 174.900 0.074 0.000 1.186 375 G CA 0.003 45.150 45.100 0.078 0.000 0.753 375 G HN 0.646 nan 8.290 nan 0.000 0.526 376 I N 3.586 124.220 120.570 0.106 0.000 2.742 376 I HA 0.397 4.576 4.170 0.015 0.000 0.287 376 I C 1.580 177.740 176.117 0.073 0.000 1.186 376 I CA 0.654 62.010 61.300 0.094 0.000 1.417 376 I CB 0.345 38.436 38.000 0.152 0.000 1.377 376 I HN 0.456 nan 8.210 nan 0.000 0.556 377 G N 8.440 117.268 108.800 0.047 0.000 2.716 377 G HA2 0.232 4.200 3.960 0.015 0.000 0.251 377 G HA3 0.232 4.200 3.960 0.015 0.000 0.251 377 G C -2.417 172.541 174.900 0.097 0.000 1.224 377 G CA -0.672 44.457 45.100 0.047 0.000 0.891 377 G HN 0.493 nan 8.290 nan 0.000 0.561 378 P HA 0.444 nan 4.420 nan 0.000 0.306 378 P C -0.163 177.270 177.300 0.222 0.000 1.309 378 P CA -0.307 62.875 63.100 0.137 0.000 0.759 378 P CB 0.769 32.534 31.700 0.108 0.000 1.314 379 A N 0.260 123.184 122.820 0.173 0.000 2.520 379 A HA 0.230 4.559 4.320 0.015 0.000 0.235 379 A C 0.602 178.330 177.584 0.239 0.000 1.065 379 A CA 0.070 52.197 52.037 0.150 0.000 0.764 379 A CB -0.798 18.239 19.000 0.061 0.000 1.002 379 A HN 0.914 nan 8.150 nan 0.000 0.502 380 W N 0.581 121.885 121.300 0.005 0.000 1.425 380 W HA 0.006 4.675 4.660 0.016 0.000 0.185 380 W C 0.733 177.251 176.519 -0.001 0.000 0.771 380 W CA 0.773 58.121 57.345 0.005 0.000 0.826 380 W CB -0.942 28.522 29.460 0.007 0.000 0.831 380 W HN 0.772 nan 8.180 nan 0.000 0.503 381 T N -0.759 113.352 114.554 -0.738 0.000 2.985 381 T HA -0.022 4.336 4.350 0.015 0.000 0.266 381 T C 1.684 176.170 174.700 -0.357 0.000 1.076 381 T CA 1.517 63.092 62.100 -0.874 0.000 1.135 381 T CB -0.137 68.124 68.868 -1.013 0.000 0.890 381 T HN 0.096 nan 8.240 nan 0.000 0.480 382 K N 1.154 121.414 120.400 -0.233 0.000 2.127 382 K HA -0.161 4.168 4.320 0.015 0.000 0.208 382 K C 1.532 178.098 176.600 -0.056 0.000 1.047 382 K CA 1.749 57.961 56.287 -0.125 0.000 0.927 382 K CB 0.011 32.463 32.500 -0.081 0.000 0.716 382 K HN 0.453 nan 8.250 nan 0.000 0.450 383 E N 0.310 120.504 120.200 -0.009 0.000 2.476 383 E HA 0.016 4.375 4.350 0.015 0.000 0.196 383 E C 0.413 177.064 176.600 0.085 0.000 1.029 383 E CA 0.006 56.433 56.400 0.045 0.000 0.896 383 E CB 0.707 30.450 29.700 0.070 0.000 1.012 383 E HN 0.259 nan 8.360 nan 0.000 0.475 384 S N -0.102 115.641 115.700 0.071 0.000 2.686 384 S HA 0.537 5.016 4.470 0.015 0.000 0.270 384 S C 0.284 174.939 174.600 0.092 0.000 1.194 384 S CA -0.674 57.612 58.200 0.143 0.000 0.990 384 S CB 1.700 65.032 63.200 0.219 0.000 1.029 384 S HN -0.076 nan 8.310 nan 0.000 0.560 385 V N 1.380 121.364 119.914 0.116 0.000 2.567 385 V HA 0.348 4.477 4.120 0.015 0.000 0.298 385 V C -0.446 175.712 176.094 0.106 0.000 1.047 385 V CA -0.631 61.723 62.300 0.090 0.000 0.880 385 V CB 1.349 33.212 31.823 0.068 0.000 1.009 385 V HN 0.852 nan 8.190 nan 0.000 0.429 386 L N 6.130 127.421 121.223 0.113 0.000 2.464 386 L HA 0.369 4.718 4.340 0.015 0.000 0.264 386 L C -2.066 174.857 176.870 0.089 0.000 1.199 386 L CA -1.561 53.357 54.840 0.129 0.000 0.818 386 L CB 0.726 42.877 42.059 0.153 0.000 1.102 386 L HN 0.389 nan 8.230 nan 0.000 0.473 387 P HA 0.004 nan 4.420 nan 0.000 0.264 387 P C 0.675 177.941 177.300 -0.056 0.000 1.183 387 P CA 1.050 64.172 63.100 0.036 0.000 0.763 387 P CB 0.631 32.386 31.700 0.092 0.000 0.807 388 G N 2.703 111.375 108.800 -0.214 0.000 2.299 388 G HA2 -0.260 3.709 3.960 0.015 0.000 0.237 388 G HA3 -0.260 3.709 3.960 0.015 0.000 0.237 388 G C 1.258 175.630 174.900 -0.879 0.000 1.027 388 G CA 0.198 44.925 45.100 -0.623 0.000 0.619 388 G HN 0.757 nan 8.290 nan 0.000 0.513 389 G N 0.622 109.153 108.800 -0.448 0.000 2.744 389 G HA2 0.440 4.409 3.960 0.015 0.000 0.211 389 G HA3 0.440 4.409 3.960 0.015 0.000 0.211 389 G C 0.983 175.808 174.900 -0.125 0.000 1.143 389 G CA 1.269 46.278 45.100 -0.150 0.000 0.788 389 G HN 1.694 nan 8.290 nan 0.000 0.534 390 A N 0.845 123.570 122.820 -0.158 0.000 3.056 390 A HA 0.544 4.873 4.320 0.015 0.000 0.274 390 A C 1.115 178.623 177.584 -0.127 0.000 1.661 390 A CA -0.302 51.682 52.037 -0.087 0.000 1.363 390 A CB -0.680 18.293 19.000 -0.045 0.000 1.139 390 A HN 0.603 nan 8.150 nan 0.000 0.598 391 I N -1.499 118.994 120.570 -0.128 0.000 4.624 391 I HA 0.204 4.383 4.170 0.015 0.000 0.327 391 I C 0.280 176.419 176.117 0.036 0.000 1.295 391 I CA -0.166 61.040 61.300 -0.158 0.000 1.267 391 I CB -0.070 37.668 38.000 -0.436 0.000 1.249 391 I HN 0.311 nan 8.210 nan 0.000 0.440 392 E N 3.582 123.803 120.200 0.035 0.000 0.806 392 E HA -0.121 4.238 4.350 0.015 0.000 0.314 392 E C 0.542 177.192 176.600 0.085 0.000 0.808 392 E CA 1.305 57.740 56.400 0.060 0.000 1.138 392 E CB -1.530 28.203 29.700 0.054 0.000 0.665 392 E HN 0.906 nan 8.360 nan 0.000 0.327 393 G N 2.430 111.282 108.800 0.087 0.000 4.025 393 G HA2 -0.169 3.799 3.960 0.015 0.000 0.195 393 G HA3 -0.169 3.799 3.960 0.015 0.000 0.195 393 G C 0.479 175.439 174.900 0.099 0.000 1.546 393 G CA 0.635 45.791 45.100 0.094 0.000 1.007 393 G HN 0.942 nan 8.290 nan 0.000 0.388 394 D N -1.030 119.452 120.400 0.136 0.000 3.562 394 D HA -0.189 4.460 4.640 0.015 0.000 0.214 394 D C 1.172 177.534 176.300 0.103 0.000 1.107 394 D CA 2.381 56.461 54.000 0.133 0.000 2.251 394 D CB -1.034 39.827 40.800 0.100 0.000 1.226 394 D HN 0.499 nan 8.370 nan 0.000 0.493 395 R N 1.352 121.879 120.500 0.046 0.000 2.547 395 R HA 0.311 4.659 4.340 0.015 0.000 0.258 395 R C 0.235 176.526 176.300 -0.016 0.000 1.115 395 R CA 1.305 57.396 56.100 -0.015 0.000 1.152 395 R CB -1.048 29.217 30.300 -0.058 0.000 1.221 395 R HN 0.552 nan 8.270 nan 0.000 0.539 396 D N -2.665 117.744 120.400 0.016 0.000 4.287 396 D HA -0.170 4.478 4.640 0.015 0.000 0.110 396 D C 0.145 176.454 176.300 0.015 0.000 0.428 396 D CA 0.506 54.505 54.000 -0.002 0.000 0.607 396 D CB -0.718 40.066 40.800 -0.026 0.000 1.617 396 D HN 0.163 nan 8.370 nan 0.000 0.191 397 D N 0.306 120.732 120.400 0.044 0.000 2.103 397 D HA -0.150 4.499 4.640 0.015 0.000 0.190 397 D C 1.700 178.054 176.300 0.089 0.000 0.997 397 D CA 1.403 55.439 54.000 0.060 0.000 0.833 397 D CB -0.454 40.392 40.800 0.076 0.000 0.961 397 D HN 0.397 nan 8.370 nan 0.000 0.447 398 Y N 0.866 121.176 120.300 0.016 0.000 2.220 398 Y HA -0.045 4.514 4.550 0.015 0.000 0.291 398 Y C 2.232 178.144 175.900 0.020 0.000 1.129 398 Y CA 1.434 59.548 58.100 0.024 0.000 1.161 398 Y CB -0.393 38.090 38.460 0.039 0.000 0.997 398 Y HN -0.037 nan 8.280 nan 0.000 0.522 399 A N 0.143 122.994 122.820 0.050 0.000 1.902 399 A HA -0.130 4.199 4.320 0.015 0.000 0.217 399 A C 2.389 179.912 177.584 -0.101 0.000 1.181 399 A CA 1.850 53.872 52.037 -0.026 0.000 0.623 399 A CB -1.395 17.611 19.000 0.009 0.000 0.818 399 A HN 0.541 nan 8.150 nan 0.000 0.443 400 A N -0.125 122.644 122.820 -0.084 0.000 1.855 400 A HA -0.149 4.180 4.320 0.015 0.000 0.215 400 A C 2.179 179.687 177.584 -0.128 0.000 1.191 400 A CA 1.439 53.422 52.037 -0.091 0.000 0.613 400 A CB -0.536 18.427 19.000 -0.061 0.000 0.829 400 A HN 0.528 nan 8.150 nan 0.000 0.442 401 R N -0.720 119.683 120.500 -0.161 0.000 2.154 401 R HA -0.152 4.197 4.340 0.015 0.000 0.248 401 R C 1.982 178.127 176.300 -0.258 0.000 1.155 401 R CA 1.589 57.561 56.100 -0.213 0.000 0.979 401 R CB -0.510 29.647 30.300 -0.238 0.000 0.869 401 R HN 0.521 nan 8.270 nan 0.000 0.452 402 L N -0.412 120.629 121.223 -0.304 0.000 2.127 402 L HA -0.068 4.280 4.340 0.015 0.000 0.203 402 L C 2.649 179.486 176.870 -0.055 0.000 1.080 402 L CA 0.858 55.605 54.840 -0.155 0.000 0.768 402 L CB -0.221 41.736 42.059 -0.170 0.000 0.924 402 L HN 0.139 nan 8.230 nan 0.000 0.444 403 R N -0.247 120.184 120.500 -0.115 0.000 2.120 403 R HA -0.192 4.157 4.340 0.015 0.000 0.234 403 R C 2.300 178.530 176.300 -0.118 0.000 1.123 403 R CA 1.192 57.217 56.100 -0.125 0.000 0.975 403 R CB -0.049 30.180 30.300 -0.119 0.000 0.866 403 R HN 0.209 nan 8.270 nan 0.000 0.446 404 R N 0.519 120.948 120.500 -0.118 0.000 2.096 404 R HA -0.159 4.190 4.340 0.015 0.000 0.229 404 R C 2.322 178.532 176.300 -0.150 0.000 1.134 404 R CA 1.970 57.999 56.100 -0.117 0.000 0.917 404 R CB -0.284 29.948 30.300 -0.113 0.000 0.832 404 R HN 0.019 nan 8.270 nan 0.000 0.430 405 R N -1.139 119.238 120.500 -0.204 0.000 2.117 405 R HA -0.160 4.189 4.340 0.015 0.000 0.243 405 R C 0.010 176.013 176.300 -0.495 0.000 1.143 405 R CA 1.582 57.455 56.100 -0.378 0.000 0.968 405 R CB -0.004 30.008 30.300 -0.480 0.000 0.863 405 R HN 0.304 nan 8.270 nan 0.000 0.444 406 Y N -0.865 119.307 120.300 -0.214 0.000 2.747 406 Y HA 0.341 4.899 4.550 0.014 0.000 0.362 406 Y C -1.969 173.614 175.900 -0.529 0.000 1.026 406 Y CA -2.579 55.295 58.100 -0.376 0.000 1.135 406 Y CB 1.650 39.761 38.460 -0.581 0.000 1.175 406 Y HN 0.107 nan 8.280 nan 0.000 0.643 407 P HA -0.195 nan 4.420 nan 0.000 0.221 407 P C 1.269 178.537 177.300 -0.053 0.000 1.145 407 P CA 1.332 64.385 63.100 -0.079 0.000 0.795 407 P CB -0.163 31.534 31.700 -0.004 0.000 0.775 408 F N -2.769 117.187 119.950 0.010 0.000 2.699 408 F HA 0.117 4.653 4.527 0.014 0.000 0.298 408 F C 0.519 176.298 175.800 -0.033 0.000 1.154 408 F CA -0.304 57.684 58.000 -0.020 0.000 1.457 408 F CB -1.213 37.770 39.000 -0.028 0.000 1.106 408 F HN -0.278 nan 8.300 nan 0.000 0.585 409 L N 2.008 122.886 121.223 -0.574 0.000 2.418 409 L HA 0.164 4.513 4.340 0.015 0.000 0.274 409 L C 0.833 177.590 176.870 -0.189 0.000 1.135 409 L CA 0.074 54.689 54.840 -0.376 0.000 0.870 409 L CB -0.105 41.707 42.059 -0.412 0.000 1.154 409 L HN 0.103 nan 8.230 nan 0.000 0.462 410 T N 2.791 117.264 114.554 -0.135 0.000 2.855 410 T HA -0.026 4.333 4.350 0.015 0.000 0.322 410 T C 1.347 175.958 174.700 -0.149 0.000 1.088 410 T CA -0.055 61.971 62.100 -0.122 0.000 1.104 410 T CB 0.413 69.212 68.868 -0.115 0.000 0.996 410 T HN 0.690 nan 8.240 nan 0.000 0.549 411 E N 0.962 121.084 120.200 -0.129 0.000 2.150 411 E HA -0.100 4.259 4.350 0.015 0.000 0.193 411 E C 2.396 178.908 176.600 -0.147 0.000 0.985 411 E CA 1.228 57.552 56.400 -0.125 0.000 0.814 411 E CB -0.003 29.636 29.700 -0.102 0.000 0.752 411 E HN 0.700 nan 8.360 nan 0.000 0.466 412 S N 1.275 116.870 115.700 -0.175 0.000 2.355 412 S HA -0.158 4.321 4.470 0.015 0.000 0.222 412 S C 2.063 176.516 174.600 -0.245 0.000 1.031 412 S CA 0.678 58.747 58.200 -0.218 0.000 0.993 412 S CB -0.423 62.609 63.200 -0.279 0.000 0.859 412 S HN 0.133 nan 8.310 nan 0.000 0.453 413 L N 2.243 123.294 121.223 -0.287 0.000 2.083 413 L HA 0.159 4.508 4.340 0.015 0.000 0.209 413 L C 2.677 179.279 176.870 -0.445 0.000 1.083 413 L CA 1.603 56.196 54.840 -0.412 0.000 0.752 413 L CB -1.288 40.530 42.059 -0.402 0.000 0.899 413 L HN 0.404 nan 8.230 nan 0.000 0.433 414 A N -0.808 121.849 122.820 -0.271 0.000 1.969 414 A HA -0.198 4.130 4.320 0.015 0.000 0.218 414 A C 2.519 180.068 177.584 -0.059 0.000 1.169 414 A CA 1.448 53.391 52.037 -0.156 0.000 0.635 414 A CB -0.581 18.342 19.000 -0.129 0.000 0.810 414 A HN 0.466 nan 8.150 nan 0.000 0.445 415 R N -1.190 119.263 120.500 -0.078 0.000 2.096 415 R HA -0.215 4.134 4.340 0.015 0.000 0.235 415 R C 2.149 178.460 176.300 0.019 0.000 1.127 415 R CA 1.973 58.054 56.100 -0.033 0.000 0.968 415 R CB -0.425 29.832 30.300 -0.072 0.000 0.861 415 R HN 0.747 nan 8.270 nan 0.000 0.440 416 H N -0.416 118.587 119.070 -0.111 0.000 2.299 416 H HA -0.148 4.417 4.556 0.015 0.000 0.302 416 H C 1.507 176.913 175.328 0.130 0.000 1.078 416 H CA 2.161 58.176 56.048 -0.055 0.000 1.323 416 H CB -0.450 29.221 29.762 -0.153 0.000 1.381 416 H HN 0.167 nan 8.280 nan 0.000 0.498 417 Y N 0.484 120.779 120.300 -0.008 0.000 2.114 417 Y HA -0.166 4.393 4.550 0.015 0.000 0.282 417 Y C 2.920 178.851 175.900 0.053 0.000 1.165 417 Y CA 1.124 59.249 58.100 0.041 0.000 1.148 417 Y CB -1.404 37.094 38.460 0.063 0.000 0.972 417 Y HN 0.444 nan 8.280 nan 0.000 0.504 418 A N -0.137 122.837 122.820 0.258 0.000 1.930 418 A HA -0.163 4.166 4.320 0.015 0.000 0.217 418 A C 2.308 179.991 177.584 0.166 0.000 1.175 418 A CA 1.570 53.781 52.037 0.290 0.000 0.627 418 A CB -0.468 18.715 19.000 0.304 0.000 0.815 418 A HN 0.413 nan 8.150 nan 0.000 0.443 419 R N -1.445 119.103 120.500 0.080 0.000 2.254 419 R HA 0.072 4.421 4.340 0.015 0.000 0.195 419 R C 1.623 177.925 176.300 0.003 0.000 0.957 419 R CA 1.208 57.344 56.100 0.060 0.000 1.024 419 R CB 0.025 30.346 30.300 0.035 0.000 0.952 419 R HN 0.526 nan 8.270 nan 0.000 0.484 420 T N -0.833 113.627 114.554 -0.156 0.000 3.031 420 T HA 0.017 4.376 4.350 0.015 0.000 0.236 420 T C 1.086 175.571 174.700 -0.359 0.000 1.005 420 T CA 0.787 62.632 62.100 -0.425 0.000 1.230 420 T CB -0.254 68.046 68.868 -0.946 0.000 0.913 420 T HN 0.091 nan 8.240 nan 0.000 0.419 421 Y N 1.654 121.996 120.300 0.070 0.000 2.448 421 Y HA 0.354 4.912 4.550 0.014 0.000 0.289 421 Y C 2.038 177.904 175.900 -0.057 0.000 1.114 421 Y CA -0.111 57.999 58.100 0.016 0.000 1.235 421 Y CB -0.900 37.456 38.460 -0.173 0.000 1.045 421 Y HN 0.476 nan 8.280 nan 0.000 0.554 422 G N 0.772 109.603 108.800 0.051 0.000 2.594 422 G HA2 -0.433 3.536 3.960 0.015 0.000 0.297 422 G HA3 -0.433 3.536 3.960 0.015 0.000 0.297 422 G C 1.421 176.130 174.900 -0.318 0.000 1.273 422 G CA 1.265 46.230 45.100 -0.226 0.000 0.974 422 G HN 0.691 nan 8.290 nan 0.000 0.552 423 S N -0.013 115.376 115.700 -0.519 0.000 2.512 423 S HA -0.170 4.308 4.470 0.015 0.000 0.253 423 S C 1.581 176.119 174.600 -0.103 0.000 0.984 423 S CA 2.150 60.191 58.200 -0.264 0.000 0.962 423 S CB -0.508 62.550 63.200 -0.238 0.000 0.747 423 S HN 0.717 nan 8.310 nan 0.000 0.525 424 N N 0.563 119.203 118.700 -0.101 0.000 2.461 424 N HA 0.168 4.917 4.740 0.015 0.000 0.188 424 N C 1.280 176.647 175.510 -0.238 0.000 1.134 424 N CA 0.452 53.450 53.050 -0.086 0.000 0.878 424 N CB -0.018 38.496 38.487 0.045 0.000 0.972 424 N HN 0.355 nan 8.380 nan 0.000 0.456 425 S N 1.155 116.766 115.700 -0.148 0.000 2.382 425 S HA -0.198 4.281 4.470 0.015 0.000 0.228 425 S C 1.809 176.182 174.600 -0.378 0.000 1.027 425 S CA 1.222 59.244 58.200 -0.296 0.000 0.991 425 S CB -0.183 62.989 63.200 -0.047 0.000 0.823 425 S HN 0.616 nan 8.310 nan 0.000 0.469 426 E N 1.115 121.221 120.200 -0.157 0.000 2.208 426 E HA 0.021 4.380 4.350 0.015 0.000 0.193 426 E C 1.966 178.485 176.600 -0.135 0.000 0.988 426 E CA 0.503 56.863 56.400 -0.067 0.000 0.828 426 E CB -0.401 29.380 29.700 0.134 0.000 0.763 426 E HN 0.369 nan 8.360 nan 0.000 0.478 427 L N 0.650 121.754 121.223 -0.198 0.000 2.056 427 L HA -0.102 4.247 4.340 0.015 0.000 0.207 427 L C 2.569 179.265 176.870 -0.291 0.000 1.078 427 L CA 0.975 55.697 54.840 -0.196 0.000 0.749 427 L CB -0.156 41.800 42.059 -0.171 0.000 0.901 427 L HN 0.322 nan 8.230 nan 0.000 0.433 428 L N -0.616 120.193 121.223 -0.688 0.000 2.056 428 L HA -0.234 4.115 4.340 0.015 0.000 0.207 428 L C 2.295 178.888 176.870 -0.461 0.000 1.078 428 L CA 1.385 55.727 54.840 -0.829 0.000 0.749 428 L CB -0.033 41.161 42.059 -1.442 0.000 0.901 428 L HN 0.216 nan 8.230 nan 0.000 0.433 429 L N -0.657 120.293 121.223 -0.455 0.000 2.313 429 L HA 0.100 4.449 4.340 0.015 0.000 0.214 429 L C 1.770 178.565 176.870 -0.125 0.000 1.119 429 L CA 0.459 55.105 54.840 -0.324 0.000 0.809 429 L CB -0.909 40.832 42.059 -0.530 0.000 0.933 429 L HN 0.576 nan 8.230 nan 0.000 0.449 430 G N 1.893 110.641 108.800 -0.087 0.000 2.672 430 G HA2 -0.478 3.491 3.960 0.015 0.000 0.324 430 G HA3 -0.478 3.491 3.960 0.015 0.000 0.324 430 G C 0.508 175.433 174.900 0.042 0.000 1.286 430 G CA 0.794 45.888 45.100 -0.010 0.000 1.004 430 G HN 0.585 nan 8.290 nan 0.000 0.548 431 N N 1.715 120.428 118.700 0.023 0.000 2.313 431 N HA 0.534 5.283 4.740 0.015 0.000 0.207 431 N C 0.759 176.271 175.510 0.003 0.000 1.141 431 N CA 1.139 54.205 53.050 0.026 0.000 0.830 431 N CB -0.239 38.252 38.487 0.006 0.000 1.008 431 N HN 1.223 nan 8.380 nan 0.000 0.481 432 A N -0.435 122.379 122.820 -0.011 0.000 2.565 432 A HA 0.480 4.809 4.320 0.015 0.000 0.237 432 A C 1.220 178.737 177.584 -0.111 0.000 1.053 432 A CA 0.399 52.366 52.037 -0.116 0.000 0.755 432 A CB -0.132 18.794 19.000 -0.123 0.000 0.980 432 A HN 0.482 nan 8.150 nan 0.000 0.506 433 G N 0.422 108.993 108.800 -0.381 0.000 3.430 433 G HA2 0.404 4.373 3.960 0.015 0.000 0.222 433 G HA3 0.404 4.373 3.960 0.015 0.000 0.222 433 G C 0.327 174.800 174.900 -0.711 0.000 1.102 433 G CA 0.863 45.762 45.100 -0.336 0.000 0.927 433 G HN 1.309 nan 8.290 nan 0.000 0.597 434 T N -3.026 110.970 114.554 -0.929 0.000 2.887 434 T HA 0.469 4.828 4.350 0.015 0.000 0.292 434 T C 1.099 175.260 174.700 -0.899 0.000 1.087 434 T CA -0.178 61.441 62.100 -0.801 0.000 1.009 434 T CB 1.833 70.482 68.868 -0.364 0.000 1.203 434 T HN -0.059 nan 8.240 nan 0.000 0.518 435 V N 1.602 121.247 119.914 -0.449 0.000 2.469 435 V HA -0.165 3.964 4.120 0.015 0.000 0.251 435 V C 2.898 178.783 176.094 -0.348 0.000 1.064 435 V CA 2.563 64.678 62.300 -0.308 0.000 1.066 435 V CB -1.105 30.637 31.823 -0.134 0.000 0.667 435 V HN 1.063 nan 8.190 nan 0.000 0.461 436 S N -1.050 114.491 115.700 -0.265 0.000 2.496 436 S HA -0.107 4.372 4.470 0.015 0.000 0.224 436 S C 1.439 175.911 174.600 -0.214 0.000 0.996 436 S CA 0.702 58.780 58.200 -0.203 0.000 0.927 436 S CB -0.293 62.825 63.200 -0.136 0.000 0.774 436 S HN 0.529 nan 8.310 nan 0.000 0.524 437 D N 2.268 122.504 120.400 -0.273 0.000 2.263 437 D HA 0.006 4.655 4.640 0.015 0.000 0.208 437 D C 1.603 177.764 176.300 -0.232 0.000 0.971 437 D CA 0.680 54.533 54.000 -0.246 0.000 0.867 437 D CB -0.325 40.296 40.800 -0.298 0.000 0.929 437 D HN 0.436 nan 8.370 nan 0.000 0.492 438 L N -0.412 120.627 121.223 -0.308 0.000 2.465 438 L HA 0.122 4.471 4.340 0.015 0.000 0.224 438 L C 1.461 178.219 176.870 -0.188 0.000 1.145 438 L CA 0.330 54.986 54.840 -0.307 0.000 0.834 438 L CB -0.717 40.969 42.059 -0.621 0.000 0.944 438 L HN 0.083 nan 8.230 nan 0.000 0.451 439 G N 0.668 109.377 108.800 -0.153 0.000 2.681 439 G HA2 -0.301 3.668 3.960 0.015 0.000 0.220 439 G HA3 -0.301 3.668 3.960 0.015 0.000 0.220 439 G C -0.215 174.641 174.900 -0.074 0.000 1.353 439 G CA -0.322 44.723 45.100 -0.091 0.000 0.872 439 G HN 0.291 nan 8.290 nan 0.000 0.557 440 E N 0.173 120.266 120.200 -0.179 0.000 2.765 440 E HA 0.119 4.478 4.350 0.015 0.000 0.256 440 E C -0.217 176.145 176.600 -0.396 0.000 0.935 440 E CA 0.537 56.717 56.400 -0.368 0.000 0.954 440 E CB 0.256 29.545 29.700 -0.685 0.000 0.908 440 E HN 0.482 nan 8.360 nan 0.000 0.500 441 D N 4.136 124.383 120.400 -0.255 0.000 2.295 441 D HA 0.042 4.691 4.640 0.015 0.000 0.248 441 D C -0.242 175.834 176.300 -0.372 0.000 1.154 441 D CA -0.140 53.686 54.000 -0.290 0.000 0.857 441 D CB 0.372 41.084 40.800 -0.146 0.000 1.117 441 D HN 0.388 nan 8.370 nan 0.000 0.468 442 F N 1.896 121.748 119.950 -0.163 0.000 2.749 442 F HA 0.347 4.883 4.527 0.015 0.000 0.300 442 F C 1.474 177.257 175.800 -0.029 0.000 1.103 442 F CA 0.685 58.660 58.000 -0.041 0.000 1.342 442 F CB 0.420 39.462 39.000 0.070 0.000 1.098 442 F HN 0.561 nan 8.300 nan 0.000 0.586 443 G N -1.345 107.479 108.800 0.041 0.000 2.528 443 G HA2 0.085 4.054 3.960 0.015 0.000 0.681 443 G HA3 0.085 4.054 3.960 0.015 0.000 0.681 443 G C -0.544 174.359 174.900 0.005 0.000 1.340 443 G CA -0.697 44.413 45.100 0.015 0.000 0.855 443 G HN 0.335 nan 8.290 nan 0.000 0.649 444 H N 0.380 119.347 119.070 -0.171 0.000 2.713 444 H HA -0.193 4.372 4.556 0.015 0.000 0.311 444 H C 1.106 176.231 175.328 -0.338 0.000 1.175 444 H CA 2.311 58.191 56.048 -0.279 0.000 1.143 444 H CB -1.374 28.201 29.762 -0.312 0.000 1.434 444 H HN 1.190 nan 8.280 nan 0.000 0.418 445 E N -1.712 118.210 120.200 -0.463 0.000 2.403 445 E HA -0.283 4.076 4.350 0.015 0.000 0.241 445 E C -0.556 175.714 176.600 -0.550 0.000 1.201 445 E CA 0.762 56.780 56.400 -0.637 0.000 0.721 445 E CB -1.274 28.188 29.700 -0.397 0.000 1.245 445 E HN 0.432 nan 8.360 nan 0.000 0.392 446 F N 1.403 121.021 119.950 -0.553 0.000 2.293 446 F HA 0.356 4.892 4.527 0.014 0.000 0.370 446 F C -0.504 175.195 175.800 -0.168 0.000 1.090 446 F CA -0.675 57.184 58.000 -0.235 0.000 1.133 446 F CB 0.321 39.251 39.000 -0.118 0.000 1.360 446 F HN -0.126 nan 8.300 nan 0.000 0.489 447 Y N 3.307 123.447 120.300 -0.267 0.000 2.453 447 Y HA 0.183 4.742 4.550 0.014 0.000 0.326 447 Y C 1.678 177.393 175.900 -0.309 0.000 1.186 447 Y CA -0.489 57.488 58.100 -0.205 0.000 1.200 447 Y CB 1.071 39.449 38.460 -0.137 0.000 1.247 447 Y HN 0.608 nan 8.280 nan 0.000 0.482 448 E N 1.416 121.592 120.200 -0.039 0.000 2.187 448 E HA -0.302 4.057 4.350 0.015 0.000 0.199 448 E C 1.878 178.311 176.600 -0.279 0.000 1.004 448 E CA 1.551 57.818 56.400 -0.221 0.000 0.813 448 E CB -0.023 29.537 29.700 -0.233 0.000 0.736 448 E HN 0.866 nan 8.360 nan 0.000 0.468 449 A N 0.967 123.696 122.820 -0.152 0.000 1.933 449 A HA -0.241 4.088 4.320 0.015 0.000 0.218 449 A C 2.049 179.522 177.584 -0.185 0.000 1.175 449 A CA 1.679 53.630 52.037 -0.144 0.000 0.628 449 A CB -0.537 18.384 19.000 -0.132 0.000 0.814 449 A HN 0.492 nan 8.150 nan 0.000 0.444 450 E N -0.620 119.446 120.200 -0.223 0.000 2.028 450 E HA -0.179 4.180 4.350 0.015 0.000 0.191 450 E C 1.901 178.367 176.600 -0.224 0.000 0.988 450 E CA 1.268 57.517 56.400 -0.251 0.000 0.799 450 E CB -0.230 29.365 29.700 -0.175 0.000 0.755 450 E HN 0.406 nan 8.360 nan 0.000 0.447 451 L N 1.565 122.503 121.223 -0.475 0.000 2.083 451 L HA -0.150 4.199 4.340 0.015 0.000 0.209 451 L C 2.338 179.084 176.870 -0.208 0.000 1.083 451 L CA 1.935 56.550 54.840 -0.374 0.000 0.752 451 L CB -0.406 41.222 42.059 -0.720 0.000 0.899 451 L HN 0.051 nan 8.230 nan 0.000 0.433 452 K N -1.837 118.408 120.400 -0.258 0.000 2.062 452 K HA -0.261 4.068 4.320 0.015 0.000 0.205 452 K C 2.311 178.920 176.600 0.015 0.000 1.051 452 K CA 1.540 57.776 56.287 -0.083 0.000 0.941 452 K CB -0.498 31.931 32.500 -0.119 0.000 0.719 452 K HN 0.383 nan 8.250 nan 0.000 0.440 453 Y N 1.734 121.972 120.300 -0.103 0.000 2.193 453 Y HA -0.238 4.321 4.550 0.015 0.000 0.285 453 Y C 1.646 177.554 175.900 0.012 0.000 1.166 453 Y CA 1.647 59.721 58.100 -0.044 0.000 1.181 453 Y CB -0.187 38.145 38.460 -0.214 0.000 0.976 453 Y HN 0.032 nan 8.280 nan 0.000 0.520 454 L N -1.303 119.912 121.223 -0.014 0.000 2.046 454 L HA -0.221 4.127 4.340 0.015 0.000 0.208 454 L C 2.377 179.227 176.870 -0.035 0.000 1.077 454 L CA 1.174 56.021 54.840 0.011 0.000 0.747 454 L CB -0.765 41.416 42.059 0.204 0.000 0.896 454 L HN 0.108 nan 8.230 nan 0.000 0.432 455 V N -0.288 119.651 119.914 0.042 0.000 2.343 455 V HA -0.281 3.848 4.120 0.015 0.000 0.247 455 V C 1.987 178.011 176.094 -0.118 0.000 1.051 455 V CA 1.898 64.242 62.300 0.074 0.000 1.036 455 V CB -0.506 31.505 31.823 0.313 0.000 0.654 455 V HN 0.432 nan 8.190 nan 0.000 0.451 456 D N -1.431 118.839 120.400 -0.216 0.000 2.194 456 D HA -0.066 4.583 4.640 0.015 0.000 0.204 456 D C 1.839 177.579 176.300 -0.933 0.000 0.964 456 D CA 1.179 54.883 54.000 -0.494 0.000 0.846 456 D CB -0.093 40.404 40.800 -0.505 0.000 0.962 456 D HN 0.518 nan 8.370 nan 0.000 0.490 457 H N -0.717 118.003 119.070 -0.584 0.000 3.058 457 H HA 0.288 4.852 4.556 0.014 0.000 0.266 457 H C 0.338 175.278 175.328 -0.647 0.000 1.135 457 H CA 0.109 55.748 56.048 -0.682 0.000 1.174 457 H CB 1.277 30.521 29.762 -0.863 0.000 1.581 457 H HN 0.187 nan 8.280 nan 0.000 0.553 458 E N -0.137 119.824 120.200 -0.398 0.000 2.921 458 E HA 0.025 4.384 4.350 0.015 0.000 0.203 458 E C -0.140 176.606 176.600 0.244 0.000 0.975 458 E CA -0.265 56.133 56.400 -0.002 0.000 1.225 458 E CB 0.794 30.570 29.700 0.128 0.000 1.048 458 E HN 0.277 nan 8.360 nan 0.000 0.477 459 W N 0.414 121.709 121.300 -0.009 0.000 3.904 459 W HA -0.226 4.442 4.660 0.013 0.000 0.312 459 W C 0.050 176.589 176.519 0.033 0.000 1.159 459 W CA 0.335 57.682 57.345 0.004 0.000 0.704 459 W CB -2.068 27.388 29.460 -0.006 0.000 2.209 459 W HN -0.059 nan 8.180 nan 0.000 1.468 460 V N 2.004 122.032 119.914 0.190 0.000 2.585 460 V HA 0.040 4.169 4.120 0.015 0.000 0.296 460 V C 1.471 177.663 176.094 0.164 0.000 1.035 460 V CA 0.885 63.294 62.300 0.181 0.000 1.084 460 V CB 1.258 33.189 31.823 0.179 0.000 0.953 460 V HN 0.018 nan 8.190 nan 0.000 0.483 461 R N 3.073 123.665 120.500 0.154 0.000 2.470 461 R HA 0.323 4.671 4.340 0.015 0.000 0.210 461 R C 0.394 176.771 176.300 0.128 0.000 0.873 461 R CA 0.003 56.183 56.100 0.133 0.000 1.015 461 R CB 0.498 30.867 30.300 0.115 0.000 1.348 461 R HN 0.470 nan 8.270 nan 0.000 0.650 462 R N -0.352 120.224 120.500 0.126 0.000 2.888 462 R HA 0.550 4.898 4.340 0.015 0.000 0.266 462 R C 0.684 177.054 176.300 0.117 0.000 1.020 462 R CA -0.115 56.054 56.100 0.116 0.000 0.963 462 R CB 1.126 31.488 30.300 0.103 0.000 1.197 462 R HN -0.007 nan 8.270 nan 0.000 0.481 463 A N 0.912 123.794 122.820 0.103 0.000 1.917 463 A HA -0.221 4.107 4.320 0.015 0.000 0.219 463 A C 1.186 178.813 177.584 0.072 0.000 1.182 463 A CA 2.082 54.161 52.037 0.069 0.000 0.633 463 A CB -0.356 18.675 19.000 0.051 0.000 0.819 463 A HN 0.668 nan 8.150 nan 0.000 0.448 464 D N 0.172 120.657 120.400 0.142 0.000 2.144 464 D HA -0.100 4.549 4.640 0.015 0.000 0.199 464 D C 1.363 177.781 176.300 0.196 0.000 0.984 464 D CA 1.318 55.464 54.000 0.242 0.000 0.834 464 D CB -0.414 40.540 40.800 0.258 0.000 0.955 464 D HN 0.440 nan 8.370 nan 0.000 0.465 465 D N 0.426 120.916 120.400 0.150 0.000 2.123 465 D HA -0.133 4.515 4.640 0.015 0.000 0.196 465 D C 1.960 178.342 176.300 0.138 0.000 0.992 465 D CA 1.457 55.544 54.000 0.146 0.000 0.833 465 D CB -0.350 40.536 40.800 0.145 0.000 0.954 465 D HN 0.207 nan 8.370 nan 0.000 0.455 466 A N 0.003 122.888 122.820 0.109 0.000 1.930 466 A HA 0.033 4.362 4.320 0.015 0.000 0.215 466 A C 2.201 179.747 177.584 -0.063 0.000 1.176 466 A CA 0.684 52.780 52.037 0.097 0.000 0.632 466 A CB -0.348 18.728 19.000 0.127 0.000 0.819 466 A HN 0.207 nan 8.150 nan 0.000 0.445 467 L N -3.929 117.176 121.223 -0.196 0.000 2.590 467 L HA 0.115 4.463 4.340 0.015 0.000 0.227 467 L C 1.757 178.237 176.870 -0.651 0.000 1.099 467 L CA 0.131 54.656 54.840 -0.524 0.000 0.872 467 L CB 0.043 41.710 42.059 -0.655 0.000 1.088 467 L HN 0.600 nan 8.230 nan 0.000 0.479 468 W N -0.988 120.262 121.300 -0.084 0.000 2.835 468 W HA 0.191 4.859 4.660 0.014 0.000 0.278 468 W C 2.416 178.935 176.519 0.001 0.000 1.075 468 W CA -0.416 56.883 57.345 -0.077 0.000 1.439 468 W CB 0.668 30.097 29.460 -0.052 0.000 0.927 468 W HN -0.202 nan 8.180 nan 0.000 0.604 469 R N -0.151 120.480 120.500 0.218 0.000 2.098 469 R HA 0.138 4.487 4.340 0.015 0.000 0.203 469 R C 2.138 178.520 176.300 0.137 0.000 1.166 469 R CA 0.116 56.315 56.100 0.165 0.000 1.090 469 R CB -0.173 30.210 30.300 0.138 0.000 0.992 469 R HN -0.191 nan 8.270 nan 0.000 0.477 470 R N 0.813 121.401 120.500 0.147 0.000 2.189 470 R HA 0.020 4.368 4.340 0.015 0.000 0.218 470 R C 1.181 177.569 176.300 0.146 0.000 1.074 470 R CA 1.234 57.435 56.100 0.169 0.000 0.991 470 R CB -0.326 30.121 30.300 0.245 0.000 0.883 470 R HN 0.389 nan 8.270 nan 0.000 0.457 471 T N -2.935 111.690 114.554 0.120 0.000 2.654 471 T HA 0.442 4.801 4.350 0.015 0.000 0.289 471 T C 0.016 174.726 174.700 0.017 0.000 1.062 471 T CA -0.887 61.281 62.100 0.114 0.000 1.041 471 T CB 2.223 71.185 68.868 0.157 0.000 1.417 471 T HN -0.225 nan 8.240 nan 0.000 0.510 472 K N 0.384 120.771 120.400 -0.021 0.000 2.676 472 K HA 0.213 4.542 4.320 0.015 0.000 0.205 472 K C 1.320 177.703 176.600 -0.362 0.000 1.084 472 K CA -0.299 55.853 56.287 -0.226 0.000 1.057 472 K CB 0.815 33.247 32.500 -0.114 0.000 0.791 472 K HN 0.442 nan 8.250 nan 0.000 0.484 473 Q N -0.053 119.559 119.800 -0.314 0.000 2.234 473 Q HA -0.096 4.253 4.340 0.015 0.000 0.206 473 Q C 1.821 177.474 176.000 -0.579 0.000 0.980 473 Q CA 1.551 57.177 55.803 -0.294 0.000 0.869 473 Q CB -0.376 28.006 28.738 -0.593 0.000 0.912 473 Q HN 0.480 nan 8.270 nan 0.000 0.436 474 G N 0.206 108.319 108.800 -1.146 0.000 2.498 474 G HA2 -0.212 3.756 3.960 0.015 0.000 0.219 474 G HA3 -0.212 3.756 3.960 0.015 0.000 0.219 474 G C 1.299 175.478 174.900 -1.203 0.000 1.119 474 G CA 0.404 44.628 45.100 -1.460 0.000 0.766 474 G HN 0.202 nan 8.290 nan 0.000 0.552 475 M N -0.670 118.221 119.600 -1.182 0.000 2.358 475 M HA 0.050 4.539 4.480 0.015 0.000 0.264 475 M C 1.865 177.702 176.300 -0.772 0.000 1.064 475 M CA 0.653 55.368 55.300 -0.974 0.000 1.093 475 M CB -0.669 31.057 32.600 -1.457 0.000 1.401 475 M HN 0.542 nan 8.290 nan 0.000 0.440 476 W N -0.992 120.042 121.300 -0.443 0.000 2.871 476 W HA 0.219 4.888 4.660 0.014 0.000 0.267 476 W C -0.053 176.306 176.519 -0.267 0.000 1.180 476 W CA -0.532 56.582 57.345 -0.385 0.000 1.463 476 W CB 0.190 29.211 29.460 -0.731 0.000 0.966 476 W HN -0.011 nan 8.180 nan 0.000 0.605 477 L N 2.616 123.795 121.223 -0.074 0.000 2.380 477 L HA 0.057 4.406 4.340 0.015 0.000 0.273 477 L C 0.994 177.841 176.870 -0.037 0.000 1.138 477 L CA 0.170 54.978 54.840 -0.053 0.000 0.832 477 L CB -0.031 41.963 42.059 -0.109 0.000 1.124 477 L HN 0.046 nan 8.230 nan 0.000 0.454 478 N N 2.106 120.810 118.700 0.006 0.000 2.347 478 N HA 0.191 4.940 4.740 0.015 0.000 0.253 478 N C 0.856 176.383 175.510 0.029 0.000 1.274 478 N CA -0.064 52.998 53.050 0.020 0.000 0.941 478 N CB 0.802 39.308 38.487 0.031 0.000 1.200 478 N HN 0.584 nan 8.380 nan 0.000 0.514 479 A N 0.381 123.226 122.820 0.041 0.000 1.940 479 A HA -0.213 4.116 4.320 0.015 0.000 0.219 479 A C 1.555 179.172 177.584 0.055 0.000 1.176 479 A CA 1.726 53.794 52.037 0.051 0.000 0.631 479 A CB -0.540 18.492 19.000 0.053 0.000 0.814 479 A HN 0.809 nan 8.150 nan 0.000 0.446 480 D N -0.682 119.751 120.400 0.055 0.000 2.194 480 D HA -0.081 4.568 4.640 0.015 0.000 0.204 480 D C 2.104 178.452 176.300 0.081 0.000 0.964 480 D CA 1.065 55.105 54.000 0.066 0.000 0.846 480 D CB -0.425 40.411 40.800 0.061 0.000 0.962 480 D HN 0.623 nan 8.370 nan 0.000 0.490 481 Q N 0.420 120.264 119.800 0.074 0.000 2.124 481 Q HA -0.137 4.212 4.340 0.015 0.000 0.202 481 Q C 2.132 178.185 176.000 0.087 0.000 0.977 481 Q CA 1.056 56.918 55.803 0.098 0.000 0.850 481 Q CB -0.024 28.762 28.738 0.079 0.000 0.901 481 Q HN 0.402 nan 8.270 nan 0.000 0.429 482 Q N -0.309 119.517 119.800 0.043 0.000 2.123 482 Q HA -0.109 4.240 4.340 0.015 0.000 0.199 482 Q C 2.277 178.307 176.000 0.051 0.000 0.966 482 Q CA 1.495 57.307 55.803 0.015 0.000 0.845 482 Q CB 0.034 28.780 28.738 0.013 0.000 0.907 482 Q HN 0.360 nan 8.270 nan 0.000 0.439 483 S N 0.325 116.070 115.700 0.076 0.000 2.436 483 S HA -0.099 4.380 4.470 0.015 0.000 0.228 483 S C 1.866 176.540 174.600 0.124 0.000 1.014 483 S CA 0.633 58.887 58.200 0.091 0.000 0.950 483 S CB -0.012 63.238 63.200 0.083 0.000 0.784 483 S HN 0.142 nan 8.310 nan 0.000 0.504 484 R N 1.622 122.214 120.500 0.154 0.000 2.096 484 R HA 0.069 4.418 4.340 0.015 0.000 0.235 484 R C 1.949 178.409 176.300 0.266 0.000 1.127 484 R CA 1.720 57.964 56.100 0.240 0.000 0.968 484 R CB -1.355 29.118 30.300 0.288 0.000 0.861 484 R HN 0.333 nan 8.270 nan 0.000 0.440 485 V N 0.139 120.112 119.914 0.098 0.000 2.287 485 V HA -0.263 3.865 4.120 0.015 0.000 0.248 485 V C 2.226 178.369 176.094 0.081 0.000 1.053 485 V CA 2.258 64.487 62.300 -0.119 0.000 1.027 485 V CB -0.675 31.024 31.823 -0.208 0.000 0.646 485 V HN 0.396 nan 8.190 nan 0.000 0.447 486 S N -1.084 114.677 115.700 0.102 0.000 2.359 486 S HA -0.310 4.168 4.470 0.015 0.000 0.224 486 S C 1.993 176.689 174.600 0.160 0.000 1.035 486 S CA 1.908 60.184 58.200 0.127 0.000 1.018 486 S CB -0.380 62.882 63.200 0.103 0.000 0.876 486 S HN 0.642 nan 8.310 nan 0.000 0.448 487 Q N -0.549 119.353 119.800 0.171 0.000 2.029 487 Q HA -0.254 4.095 4.340 0.015 0.000 0.209 487 Q C 1.973 178.103 176.000 0.216 0.000 0.999 487 Q CA 2.106 58.013 55.803 0.173 0.000 0.857 487 Q CB -0.333 28.510 28.738 0.176 0.000 0.926 487 Q HN 0.710 nan 8.270 nan 0.000 0.415 488 W N 0.931 122.316 121.300 0.142 0.000 2.304 488 W HA -0.262 4.406 4.660 0.014 0.000 0.315 488 W C 1.919 178.523 176.519 0.142 0.000 1.233 488 W CA 1.823 59.269 57.345 0.170 0.000 1.261 488 W CB -0.370 29.235 29.460 0.242 0.000 1.150 488 W HN 0.192 nan 8.180 nan 0.000 0.494 489 L N -0.851 120.614 121.223 0.403 0.000 2.093 489 L HA -0.248 4.101 4.340 0.015 0.000 0.208 489 L C 2.297 179.219 176.870 0.086 0.000 1.085 489 L CA 1.121 56.139 54.840 0.296 0.000 0.755 489 L CB -1.192 41.037 42.059 0.282 0.000 0.904 489 L HN -0.127 nan 8.230 nan 0.000 0.435 490 V N 0.167 120.122 119.914 0.067 0.000 2.231 490 V HA -0.344 3.785 4.120 0.015 0.000 0.248 490 V C 2.377 178.437 176.094 -0.056 0.000 1.054 490 V CA 2.184 64.493 62.300 0.015 0.000 1.015 490 V CB -0.503 31.341 31.823 0.035 0.000 0.638 490 V HN 0.486 nan 8.190 nan 0.000 0.444 491 E N -1.214 118.928 120.200 -0.097 0.000 2.085 491 E HA -0.278 4.081 4.350 0.015 0.000 0.194 491 E C 2.111 178.567 176.600 -0.240 0.000 0.994 491 E CA 1.967 58.269 56.400 -0.164 0.000 0.801 491 E CB -0.267 29.320 29.700 -0.188 0.000 0.743 491 E HN 0.754 nan 8.360 nan 0.000 0.453 492 Y N 1.262 121.222 120.300 -0.568 0.000 2.243 492 Y HA -0.116 4.443 4.550 0.015 0.000 0.293 492 Y C 2.452 178.175 175.900 -0.294 0.000 1.124 492 Y CA 1.664 59.408 58.100 -0.593 0.000 1.159 492 Y CB -0.185 37.592 38.460 -1.139 0.000 1.008 492 Y HN 0.016 nan 8.280 nan 0.000 0.527 493 T N -1.640 112.790 114.554 -0.206 0.000 3.215 493 T HA -0.029 4.330 4.350 0.015 0.000 0.254 493 T C 1.460 176.060 174.700 -0.167 0.000 1.149 493 T CA 0.171 62.154 62.100 -0.196 0.000 1.042 493 T CB -0.104 68.737 68.868 -0.045 0.000 0.966 493 T HN 0.232 nan 8.240 nan 0.000 0.534 494 Q N 1.159 120.859 119.800 -0.168 0.000 1.857 494 Q HA -0.033 4.316 4.340 0.015 0.000 0.237 494 Q C 0.767 176.679 176.000 -0.147 0.000 1.004 494 Q CA 1.373 57.099 55.803 -0.129 0.000 0.881 494 Q CB -0.471 28.201 28.738 -0.109 0.000 0.946 494 Q HN 0.838 nan 8.270 nan 0.000 0.421 495 Q N 0.000 119.692 119.800 -0.180 0.000 2.315 495 Q HA 0.000 4.349 4.340 0.015 0.000 0.214 495 Q CA 0.000 55.695 55.803 -0.179 0.000 1.022 495 Q CB 0.000 28.667 28.738 -0.119 0.000 1.108 495 Q HN 0.000 nan 8.270 nan 0.000 0.481