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_B 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 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.640 32.600 0.066 0.000 1.302 2 E N 0.233 120.491 120.200 0.097 0.000 2.445 2 E HA 0.269 4.615 4.350 -0.008 0.000 0.189 2 E C -0.482 176.209 176.600 0.152 0.000 1.069 2 E CA 0.267 56.744 56.400 0.128 0.000 0.871 2 E CB -1.113 28.678 29.700 0.153 0.000 0.991 2 E HN 0.499 nan 8.360 nan 0.000 0.481 3 T N 3.395 118.027 114.554 0.130 0.000 2.765 3 T HA 0.041 4.387 4.350 -0.008 0.000 0.284 3 T C 0.153 174.927 174.700 0.123 0.000 0.946 3 T CA -0.346 61.837 62.100 0.139 0.000 1.185 3 T CB 0.207 69.149 68.868 0.123 0.000 0.887 3 T HN 0.056 nan 8.240 nan 0.000 0.532 4 K N 3.410 123.881 120.400 0.118 0.000 2.202 4 K HA 0.159 4.475 4.320 -0.008 0.000 0.264 4 K C 0.642 177.312 176.600 0.117 0.000 1.010 4 K CA -0.633 55.697 56.287 0.072 0.000 0.940 4 K CB 0.787 33.284 32.500 -0.006 0.000 0.983 4 K HN 0.382 nan 8.250 nan 0.000 0.475 5 D N 0.233 120.696 120.400 0.106 0.000 2.117 5 D HA -0.090 4.545 4.640 -0.008 0.000 0.197 5 D C 0.158 176.581 176.300 0.205 0.000 0.987 5 D CA 1.209 55.334 54.000 0.209 0.000 0.829 5 D CB 0.090 40.918 40.800 0.048 0.000 0.961 5 D HN 0.162 nan 8.370 nan 0.000 0.460 6 L N 0.440 121.680 121.223 0.027 0.000 2.439 6 L HA 0.391 4.726 4.340 -0.008 0.000 0.270 6 L C -1.292 175.521 176.870 -0.095 0.000 0.972 6 L CA -0.450 54.378 54.840 -0.021 0.000 0.836 6 L CB 1.801 43.788 42.059 -0.120 0.000 1.255 6 L HN -0.198 nan 8.230 nan 0.000 0.404 7 I N 5.257 125.755 120.570 -0.120 0.000 2.336 7 I HA 0.429 4.594 4.170 -0.008 0.000 0.292 7 I C -0.549 175.423 176.117 -0.242 0.000 0.991 7 I CA -0.819 60.351 61.300 -0.217 0.000 1.227 7 I CB 1.748 39.609 38.000 -0.233 0.000 1.366 7 I HN 0.233 nan 8.210 nan 0.000 0.466 8 V N 7.799 127.558 119.914 -0.259 0.000 2.347 8 V HA 0.363 4.478 4.120 -0.008 0.000 0.280 8 V C 0.149 176.055 176.094 -0.312 0.000 1.021 8 V CA -0.437 61.709 62.300 -0.258 0.000 0.847 8 V CB 1.194 32.887 31.823 -0.215 0.000 0.990 8 V HN 0.468 nan 8.190 nan 0.000 0.444 9 I N 4.881 125.239 120.570 -0.353 0.000 2.297 9 I HA 0.710 4.875 4.170 -0.008 0.000 0.291 9 I C 0.729 176.620 176.117 -0.377 0.000 1.033 9 I CA 0.167 61.211 61.300 -0.427 0.000 1.253 9 I CB 1.111 38.735 38.000 -0.627 0.000 1.396 9 I HN 0.854 nan 8.210 nan 0.000 0.476 10 G N 3.617 112.220 108.800 -0.330 0.000 3.088 10 G HA2 0.196 4.151 3.960 -0.008 0.000 0.620 10 G HA3 0.196 4.151 3.960 -0.008 0.000 0.620 10 G C -0.324 174.431 174.900 -0.241 0.000 1.375 10 G CA -0.554 44.382 45.100 -0.273 0.000 1.016 10 G HN 0.870 nan 8.290 nan 0.000 0.590 11 G N 0.581 109.242 108.800 -0.232 0.000 4.912 11 G HA2 0.703 4.658 3.960 -0.008 0.000 0.307 11 G HA3 0.703 4.658 3.960 -0.008 0.000 0.307 11 G C 0.715 175.503 174.900 -0.186 0.000 1.381 11 G CA 0.861 45.824 45.100 -0.229 0.000 1.057 11 G HN 1.196 nan 8.290 nan 0.000 0.593 12 G N 0.121 108.831 108.800 -0.150 0.000 2.509 12 G HA2 0.368 4.323 3.960 -0.008 0.000 0.269 12 G HA3 0.368 4.323 3.960 -0.008 0.000 0.269 12 G C 1.054 175.855 174.900 -0.166 0.000 1.416 12 G CA -0.504 44.517 45.100 -0.131 0.000 1.052 12 G HN 0.110 nan 8.290 nan 0.000 0.542 13 I N 0.246 120.710 120.570 -0.178 0.000 2.194 13 I HA -0.183 3.982 4.170 -0.008 0.000 0.246 13 I C 2.211 178.213 176.117 -0.191 0.000 1.093 13 I CA 1.349 62.492 61.300 -0.262 0.000 1.355 13 I CB -0.327 37.511 38.000 -0.271 0.000 1.046 13 I HN 0.371 nan 8.210 nan 0.000 0.413 14 N N 0.457 119.088 118.700 -0.115 0.000 2.207 14 N HA -0.043 4.692 4.740 -0.008 0.000 0.182 14 N C 1.909 177.364 175.510 -0.091 0.000 1.020 14 N CA 1.347 54.352 53.050 -0.076 0.000 0.858 14 N CB -0.815 37.618 38.487 -0.091 0.000 0.991 14 N HN 0.502 nan 8.380 nan 0.000 0.427 15 G N 1.016 109.741 108.800 -0.126 0.000 2.459 15 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.217 15 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.217 15 G C 1.668 176.483 174.900 -0.141 0.000 1.183 15 G CA 1.340 46.351 45.100 -0.148 0.000 0.776 15 G HN 0.429 nan 8.290 nan 0.000 0.552 16 A N 0.765 123.490 122.820 -0.158 0.000 1.902 16 A HA 0.141 4.456 4.320 -0.008 0.000 0.217 16 A C 2.705 180.243 177.584 -0.077 0.000 1.181 16 A CA 2.178 54.124 52.037 -0.152 0.000 0.623 16 A CB -1.052 17.833 19.000 -0.192 0.000 0.818 16 A HN 0.569 nan 8.150 nan 0.000 0.443 17 G N -0.207 108.578 108.800 -0.025 0.000 2.408 17 G HA2 -0.121 3.834 3.960 -0.008 0.000 0.217 17 G HA3 -0.121 3.834 3.960 -0.008 0.000 0.217 17 G C 1.515 176.439 174.900 0.040 0.000 1.150 17 G CA 1.044 46.233 45.100 0.147 0.000 0.776 17 G HN 0.473 nan 8.290 nan 0.000 0.542 18 I N 1.373 121.934 120.570 -0.015 0.000 2.202 18 I HA -0.140 4.026 4.170 -0.008 0.000 0.242 18 I C 3.297 179.394 176.117 -0.034 0.000 1.091 18 I CA 0.999 62.275 61.300 -0.040 0.000 1.368 18 I CB -0.219 37.745 38.000 -0.061 0.000 1.058 18 I HN 0.224 nan 8.210 nan 0.000 0.410 19 A N 0.794 123.580 122.820 -0.058 0.000 1.883 19 A HA -0.228 4.087 4.320 -0.008 0.000 0.217 19 A C 2.546 180.132 177.584 0.004 0.000 1.186 19 A CA 2.096 54.096 52.037 -0.061 0.000 0.624 19 A CB -0.998 17.934 19.000 -0.114 0.000 0.822 19 A HN 0.443 nan 8.150 nan 0.000 0.444 20 A N -0.271 122.573 122.820 0.039 0.000 1.865 20 A HA -0.254 4.062 4.320 -0.008 0.000 0.217 20 A C 1.988 179.742 177.584 0.282 0.000 1.191 20 A CA 2.084 54.206 52.037 0.143 0.000 0.623 20 A CB -0.762 18.316 19.000 0.130 0.000 0.826 20 A HN 0.540 nan 8.150 nan 0.000 0.444 21 D N -0.091 120.401 120.400 0.153 0.000 2.108 21 D HA -0.168 4.468 4.640 -0.008 0.000 0.190 21 D C 2.261 178.740 176.300 0.298 0.000 0.995 21 D CA 1.951 56.056 54.000 0.174 0.000 0.834 21 D CB -0.412 40.359 40.800 -0.048 0.000 0.967 21 D HN 0.317 nan 8.370 nan 0.000 0.446 22 A N 1.142 124.031 122.820 0.116 0.000 1.869 22 A HA -0.212 4.104 4.320 -0.008 0.000 0.218 22 A C 2.487 180.098 177.584 0.046 0.000 1.203 22 A CA 3.513 55.573 52.037 0.039 0.000 0.638 22 A CB -1.266 17.698 19.000 -0.060 0.000 0.831 22 A HN 0.386 nan 8.150 nan 0.000 0.450 23 A N -0.919 121.932 122.820 0.053 0.000 1.940 23 A HA 0.082 4.397 4.320 -0.008 0.000 0.219 23 A C 2.320 179.887 177.584 -0.030 0.000 1.176 23 A CA 1.975 54.017 52.037 0.009 0.000 0.631 23 A CB -1.350 17.660 19.000 0.017 0.000 0.814 23 A HN 1.000 nan 8.150 nan 0.000 0.446 24 G N -1.331 107.489 108.800 0.032 0.000 2.776 24 G HA2 -0.003 3.953 3.960 -0.008 0.000 0.209 24 G HA3 -0.003 3.953 3.960 -0.008 0.000 0.209 24 G C 1.298 175.947 174.900 -0.419 0.000 1.145 24 G CA 0.303 45.145 45.100 -0.430 0.000 0.791 24 G HN 0.572 nan 8.290 nan 0.000 0.530 25 R N -0.749 119.721 120.500 -0.050 0.000 2.509 25 R HA 0.309 4.645 4.340 -0.008 0.000 0.300 25 R C 1.550 177.822 176.300 -0.048 0.000 0.985 25 R CA 0.385 56.477 56.100 -0.014 0.000 1.092 25 R CB 0.682 31.048 30.300 0.110 0.000 1.237 25 R HN 0.265 nan 8.270 nan 0.000 0.546 26 G N 1.062 109.813 108.800 -0.081 0.000 2.234 26 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.235 26 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.235 26 G C 0.209 175.076 174.900 -0.055 0.000 0.997 26 G CA -0.468 44.595 45.100 -0.062 0.000 0.623 26 G HN 0.127 nan 8.290 nan 0.000 0.514 27 L N 2.431 123.603 121.223 -0.086 0.000 2.456 27 L HA 0.417 4.752 4.340 -0.008 0.000 0.272 27 L C 1.220 178.043 176.870 -0.079 0.000 1.189 27 L CA 0.300 55.066 54.840 -0.124 0.000 0.846 27 L CB 0.849 42.742 42.059 -0.276 0.000 1.111 27 L HN 0.437 nan 8.230 nan 0.000 0.475 28 S N 2.180 117.851 115.700 -0.049 0.000 2.465 28 S HA 0.437 4.902 4.470 -0.008 0.000 0.280 28 S C -0.281 174.279 174.600 -0.065 0.000 1.232 28 S CA -0.877 57.301 58.200 -0.037 0.000 1.066 28 S CB 0.760 63.958 63.200 -0.002 0.000 0.929 28 S HN 0.327 nan 8.310 nan 0.000 0.494 29 V N 4.338 124.203 119.914 -0.081 0.000 2.604 29 V HA 0.615 4.730 4.120 -0.008 0.000 0.305 29 V C -0.559 175.442 176.094 -0.155 0.000 1.043 29 V CA -0.864 61.366 62.300 -0.116 0.000 0.888 29 V CB 1.553 33.316 31.823 -0.099 0.000 0.995 29 V HN 0.874 nan 8.190 nan 0.000 0.429 30 L N 5.573 126.659 121.223 -0.228 0.000 2.404 30 L HA 0.712 5.047 4.340 -0.008 0.000 0.272 30 L C -0.673 175.986 176.870 -0.351 0.000 0.980 30 L CA -0.326 54.312 54.840 -0.335 0.000 0.836 30 L CB 1.505 43.242 42.059 -0.536 0.000 1.238 30 L HN 0.818 nan 8.230 nan 0.000 0.408 31 M N 5.957 125.365 119.600 -0.320 0.000 2.205 31 M HA 0.577 5.053 4.480 -0.008 0.000 0.344 31 M C -1.927 174.159 176.300 -0.356 0.000 1.085 31 M CA -0.335 54.776 55.300 -0.315 0.000 1.001 31 M CB 1.029 33.461 32.600 -0.281 0.000 1.626 31 M HN 0.601 nan 8.290 nan 0.000 0.442 32 L N 3.980 124.989 121.223 -0.356 0.000 2.333 32 L HA 0.558 4.893 4.340 -0.008 0.000 0.280 32 L C -0.914 175.772 176.870 -0.307 0.000 1.004 32 L CA -0.702 53.933 54.840 -0.343 0.000 0.820 32 L CB 1.884 43.735 42.059 -0.347 0.000 1.247 32 L HN 0.660 nan 8.230 nan 0.000 0.416 33 E N 2.011 122.046 120.200 -0.276 0.000 2.191 33 E HA 0.483 4.828 4.350 -0.008 0.000 0.263 33 E C 0.206 176.682 176.600 -0.207 0.000 0.881 33 E CA -0.335 55.913 56.400 -0.255 0.000 0.757 33 E CB 2.053 31.599 29.700 -0.257 0.000 1.147 33 E HN 0.594 nan 8.360 nan 0.000 0.414 34 A N 4.359 127.040 122.820 -0.232 0.000 1.933 34 A HA -0.161 4.154 4.320 -0.008 0.000 0.218 34 A C 1.584 179.084 177.584 -0.140 0.000 1.175 34 A CA 1.808 53.727 52.037 -0.196 0.000 0.628 34 A CB -0.157 18.669 19.000 -0.289 0.000 0.814 34 A HN 0.705 nan 8.150 nan 0.000 0.444 35 Q N -1.613 118.099 119.800 -0.147 0.000 2.489 35 Q HA 0.190 4.526 4.340 -0.008 0.000 0.202 35 Q C -0.906 175.061 176.000 -0.055 0.000 0.853 35 Q CA -0.215 55.539 55.803 -0.082 0.000 0.539 35 Q CB 0.511 29.202 28.738 -0.078 0.000 3.308 35 Q HN 0.419 nan 8.270 nan 0.000 0.362 36 D N 0.062 120.436 120.400 -0.043 0.000 2.269 36 D HA 0.350 4.986 4.640 -0.008 0.000 0.244 36 D C -0.744 175.518 176.300 -0.063 0.000 0.992 36 D CA -0.518 53.469 54.000 -0.021 0.000 0.894 36 D CB 1.184 42.005 40.800 0.034 0.000 1.248 36 D HN 0.308 nan 8.370 nan 0.000 0.468 37 L N 2.113 123.286 121.223 -0.082 0.000 2.593 37 L HA 0.134 4.469 4.340 -0.008 0.000 0.287 37 L C 1.436 178.270 176.870 -0.060 0.000 1.243 37 L CA 0.488 55.260 54.840 -0.114 0.000 0.890 37 L CB 0.045 42.026 42.059 -0.131 0.000 1.134 37 L HN 0.776 nan 8.230 nan 0.000 0.502 38 A N 1.655 124.428 122.820 -0.079 0.000 2.829 38 A HA -0.282 4.034 4.320 -0.008 0.000 0.267 38 A C 1.609 179.185 177.584 -0.013 0.000 1.370 38 A CA 1.166 53.173 52.037 -0.051 0.000 0.900 38 A CB -2.360 16.610 19.000 -0.050 0.000 1.044 38 A HN 1.147 nan 8.150 nan 0.000 0.691 39 C N -2.820 116.474 119.300 -0.009 0.000 2.466 39 C HA 0.487 4.943 4.460 -0.008 0.000 0.283 39 C C 1.842 176.863 174.990 0.052 0.000 1.472 39 C CA 0.782 59.813 59.018 0.022 0.000 1.765 39 C CB -1.710 26.035 27.740 0.010 0.000 1.724 39 C HN 1.784 nan 8.230 nan 0.000 0.560 40 A N 1.219 124.079 122.820 0.067 0.000 3.044 40 A HA 0.473 4.788 4.320 -0.008 0.000 0.200 40 A C 1.791 179.406 177.584 0.052 0.000 1.557 40 A CA 0.755 52.866 52.037 0.123 0.000 1.647 40 A CB -0.976 18.215 19.000 0.318 0.000 1.580 40 A HN 0.251 nan 8.150 nan 0.000 0.503 41 T N 1.002 115.583 114.554 0.046 0.000 2.833 41 T HA -0.065 4.280 4.350 -0.008 0.000 0.269 41 T C 1.689 176.377 174.700 -0.019 0.000 1.054 41 T CA 1.901 63.999 62.100 -0.003 0.000 1.135 41 T CB -0.304 68.555 68.868 -0.015 0.000 0.869 41 T HN 0.338 nan 8.240 nan 0.000 0.466 42 S N 1.449 117.131 115.700 -0.030 0.000 2.607 42 S HA 0.028 4.494 4.470 -0.008 0.000 0.224 42 S C 1.875 176.427 174.600 -0.080 0.000 0.969 42 S CA 0.604 58.763 58.200 -0.069 0.000 0.927 42 S CB -0.194 62.950 63.200 -0.093 0.000 0.772 42 S HN 0.706 nan 8.310 nan 0.000 0.533 43 S N -0.261 115.403 115.700 -0.059 0.000 2.629 43 S HA 0.552 5.017 4.470 -0.008 0.000 0.236 43 S C 0.748 175.268 174.600 -0.134 0.000 1.010 43 S CA -0.032 58.121 58.200 -0.080 0.000 0.981 43 S CB 0.615 63.800 63.200 -0.024 0.000 0.919 43 S HN 0.326 nan 8.310 nan 0.000 0.514 44 A N 1.492 124.276 122.820 -0.061 0.000 2.606 44 A HA 0.652 4.968 4.320 -0.008 0.000 0.290 44 A C 0.773 178.439 177.584 0.137 0.000 1.174 44 A CA -0.008 52.069 52.037 0.066 0.000 0.958 44 A CB -0.048 19.001 19.000 0.082 0.000 1.194 44 A HN 0.573 nan 8.150 nan 0.000 0.526 45 S N -1.016 114.682 115.700 -0.004 0.000 2.694 45 S HA 0.396 4.861 4.470 -0.008 0.000 0.278 45 S C 0.880 175.386 174.600 -0.157 0.000 1.152 45 S CA 0.387 58.575 58.200 -0.020 0.000 1.010 45 S CB 1.060 64.216 63.200 -0.073 0.000 1.104 45 S HN 0.171 nan 8.310 nan 0.000 0.547 46 S N 0.273 115.907 115.700 -0.111 0.000 2.603 46 S HA 0.158 4.623 4.470 -0.008 0.000 0.220 46 S C -0.084 174.357 174.600 -0.263 0.000 0.967 46 S CA 0.081 58.195 58.200 -0.143 0.000 0.920 46 S CB -0.741 62.492 63.200 0.055 0.000 0.773 46 S HN 0.780 nan 8.310 nan 0.000 0.529 47 K N 0.342 120.532 120.400 -0.350 0.000 3.167 47 K HA -0.135 4.180 4.320 -0.008 0.000 0.272 47 K C -0.938 175.226 176.600 -0.727 0.000 1.137 47 K CA 0.435 56.340 56.287 -0.637 0.000 0.800 47 K CB -2.011 29.973 32.500 -0.859 0.000 1.253 47 K HN 0.342 nan 8.250 nan 0.000 0.497 48 L N 0.610 121.576 121.223 -0.428 0.000 2.362 48 L HA 0.567 4.902 4.340 -0.008 0.000 0.271 48 L C 0.181 176.971 176.870 -0.134 0.000 1.002 48 L CA -1.105 53.556 54.840 -0.299 0.000 0.818 48 L CB 1.687 43.485 42.059 -0.435 0.000 1.298 48 L HN 0.040 nan 8.230 nan 0.000 0.420 49 I N 3.426 123.970 120.570 -0.044 0.000 2.310 49 I HA 0.254 4.419 4.170 -0.008 0.000 0.287 49 I C -0.433 175.767 176.117 0.137 0.000 1.073 49 I CA -0.492 60.840 61.300 0.052 0.000 1.216 49 I CB 0.103 38.108 38.000 0.008 0.000 1.415 49 I HN 0.575 nan 8.210 nan 0.000 0.480 50 H N 3.565 122.619 119.070 -0.026 0.000 2.731 50 H HA 0.519 5.070 4.556 -0.008 0.000 0.368 50 H C 0.549 175.897 175.328 0.033 0.000 1.168 50 H CA -1.341 54.705 56.048 -0.005 0.000 1.181 50 H CB 1.368 31.093 29.762 -0.062 0.000 1.743 50 H HN 0.431 nan 8.280 nan 0.000 0.547 51 G N -0.541 108.235 108.800 -0.040 0.000 2.453 51 G HA2 0.280 4.235 3.960 -0.008 0.000 0.215 51 G HA3 0.280 4.235 3.960 -0.008 0.000 0.215 51 G C 0.737 175.584 174.900 -0.089 0.000 1.147 51 G CA 0.179 45.179 45.100 -0.167 0.000 0.802 51 G HN 1.391 nan 8.290 nan 0.000 0.535 52 G N -0.399 108.362 108.800 -0.065 0.000 2.932 52 G HA2 -0.159 3.796 3.960 -0.008 0.000 0.180 52 G HA3 -0.159 3.796 3.960 -0.008 0.000 0.180 52 G C 0.636 175.375 174.900 -0.269 0.000 1.072 52 G CA 0.143 44.996 45.100 -0.412 0.000 0.997 52 G HN 0.293 nan 8.290 nan 0.000 0.541 53 L N 0.618 121.709 121.223 -0.220 0.000 1.956 53 L HA -0.183 4.153 4.340 -0.008 0.000 0.216 53 L C 3.274 179.934 176.870 -0.351 0.000 1.073 53 L CA 2.860 57.425 54.840 -0.460 0.000 0.762 53 L CB -0.240 41.364 42.059 -0.758 0.000 0.889 53 L HN 0.751 nan 8.230 nan 0.000 0.433 54 R N -1.107 119.173 120.500 -0.367 0.000 2.226 54 R HA -0.248 4.087 4.340 -0.008 0.000 0.246 54 R C 1.803 178.020 176.300 -0.139 0.000 1.161 54 R CA 2.006 57.940 56.100 -0.276 0.000 0.997 54 R CB -0.853 29.314 30.300 -0.222 0.000 0.870 54 R HN 0.410 nan 8.270 nan 0.000 0.465 55 Y N 0.479 120.747 120.300 -0.054 0.000 2.516 55 Y HA 0.042 4.587 4.550 -0.008 0.000 0.291 55 Y C 1.973 177.769 175.900 -0.173 0.000 1.131 55 Y CA -0.439 57.630 58.100 -0.052 0.000 1.281 55 Y CB -0.374 38.064 38.460 -0.036 0.000 1.013 55 Y HN -0.045 nan 8.280 nan 0.000 0.554 56 L N 0.688 121.875 121.223 -0.061 0.000 1.997 56 L HA -0.254 4.081 4.340 -0.008 0.000 0.216 56 L C 2.233 178.912 176.870 -0.318 0.000 1.074 56 L CA 1.608 56.364 54.840 -0.140 0.000 0.763 56 L CB -1.336 40.704 42.059 -0.032 0.000 0.890 56 L HN 0.279 nan 8.230 nan 0.000 0.434 57 E N -1.067 118.902 120.200 -0.385 0.000 2.136 57 E HA -0.268 4.078 4.350 -0.008 0.000 0.202 57 E C 1.344 177.375 176.600 -0.948 0.000 1.019 57 E CA 1.839 57.865 56.400 -0.624 0.000 0.819 57 E CB -0.166 29.157 29.700 -0.629 0.000 0.739 57 E HN 0.673 nan 8.360 nan 0.000 0.458 58 H N -1.828 116.946 119.070 -0.493 0.000 2.519 58 H HA 0.131 4.682 4.556 -0.008 0.000 0.289 58 H C -0.691 174.391 175.328 -0.410 0.000 1.040 58 H CA -0.136 55.646 56.048 -0.443 0.000 1.165 58 H CB -0.086 29.553 29.762 -0.205 0.000 1.462 58 H HN 0.200 nan 8.280 nan 0.000 0.555 59 Y N -0.324 119.794 120.300 -0.304 0.000 3.929 59 Y HA -0.261 4.284 4.550 -0.008 0.000 0.225 59 Y C 0.183 175.602 175.900 -0.801 0.000 1.200 59 Y CA -0.083 57.596 58.100 -0.702 0.000 1.791 59 Y CB -1.671 36.653 38.460 -0.227 0.000 1.561 59 Y HN 0.466 nan 8.280 nan 0.000 0.657 60 E N 0.618 120.530 120.200 -0.481 0.000 2.392 60 E HA 0.082 4.427 4.350 -0.008 0.000 0.307 60 E C 0.580 177.082 176.600 -0.162 0.000 1.505 60 E CA -0.034 56.227 56.400 -0.232 0.000 1.716 60 E CB -0.392 29.236 29.700 -0.120 0.000 1.450 60 E HN 0.481 nan 8.360 nan 0.000 0.484 61 F N 0.739 120.749 119.950 0.100 0.000 2.186 61 F HA -0.172 4.350 4.527 -0.008 0.000 0.299 61 F C 2.515 178.343 175.800 0.047 0.000 1.090 61 F CA 1.094 59.144 58.000 0.083 0.000 1.307 61 F CB -0.438 38.614 39.000 0.087 0.000 1.019 61 F HN 0.252 nan 8.300 nan 0.000 0.489 62 R N 0.956 121.557 120.500 0.169 0.000 2.083 62 R HA -0.144 4.191 4.340 -0.008 0.000 0.237 62 R C 2.093 178.426 176.300 0.056 0.000 1.137 62 R CA 1.688 57.841 56.100 0.087 0.000 0.951 62 R CB -1.216 29.099 30.300 0.026 0.000 0.851 62 R HN 0.341 nan 8.270 nan 0.000 0.434 63 L N 1.144 122.382 121.223 0.024 0.000 1.988 63 L HA -0.081 4.255 4.340 -0.008 0.000 0.207 63 L C 2.220 179.128 176.870 0.063 0.000 1.071 63 L CA 1.821 56.672 54.840 0.019 0.000 0.744 63 L CB -0.686 41.348 42.059 -0.042 0.000 0.893 63 L HN 0.271 nan 8.230 nan 0.000 0.433 64 V N -0.116 119.856 119.914 0.097 0.000 2.282 64 V HA -0.308 3.807 4.120 -0.008 0.000 0.249 64 V C 2.891 179.013 176.094 0.047 0.000 1.057 64 V CA 1.937 64.299 62.300 0.103 0.000 1.032 64 V CB -0.919 31.002 31.823 0.162 0.000 0.645 64 V HN 0.496 nan 8.190 nan 0.000 0.447 65 S N -0.783 114.968 115.700 0.086 0.000 2.365 65 S HA -0.306 4.159 4.470 -0.008 0.000 0.221 65 S C 2.140 176.753 174.600 0.022 0.000 1.037 65 S CA 2.226 60.461 58.200 0.058 0.000 1.060 65 S CB -0.317 62.939 63.200 0.094 0.000 0.974 65 S HN 0.792 nan 8.310 nan 0.000 0.427 66 E N 0.389 120.614 120.200 0.040 0.000 2.077 66 E HA -0.127 4.219 4.350 -0.008 0.000 0.193 66 E C 2.064 178.667 176.600 0.005 0.000 0.989 66 E CA 1.110 57.531 56.400 0.035 0.000 0.800 66 E CB -0.396 29.349 29.700 0.075 0.000 0.746 66 E HN 0.510 nan 8.360 nan 0.000 0.452 67 A N 1.024 123.846 122.820 0.004 0.000 1.933 67 A HA -0.138 4.178 4.320 -0.008 0.000 0.218 67 A C 2.215 179.759 177.584 -0.065 0.000 1.175 67 A CA 1.230 53.255 52.037 -0.021 0.000 0.628 67 A CB -0.628 18.359 19.000 -0.021 0.000 0.814 67 A HN 0.327 nan 8.150 nan 0.000 0.444 68 L N -0.819 120.341 121.223 -0.105 0.000 2.017 68 L HA -0.179 4.156 4.340 -0.008 0.000 0.208 68 L C 3.087 179.895 176.870 -0.103 0.000 1.073 68 L CA 1.150 55.889 54.840 -0.168 0.000 0.745 68 L CB -0.536 41.368 42.059 -0.258 0.000 0.894 68 L HN 0.412 nan 8.230 nan 0.000 0.432 69 A N -0.735 122.044 122.820 -0.068 0.000 1.972 69 A HA -0.176 4.140 4.320 -0.008 0.000 0.219 69 A C 2.172 179.730 177.584 -0.043 0.000 1.169 69 A CA 1.348 53.358 52.037 -0.046 0.000 0.635 69 A CB -0.313 18.671 19.000 -0.027 0.000 0.810 69 A HN 0.327 nan 8.150 nan 0.000 0.446 70 E N -0.062 120.109 120.200 -0.048 0.000 2.347 70 E HA -0.090 4.255 4.350 -0.008 0.000 0.196 70 E C 2.076 178.655 176.600 -0.035 0.000 1.008 70 E CA 0.315 56.682 56.400 -0.055 0.000 0.852 70 E CB -0.268 29.388 29.700 -0.073 0.000 0.783 70 E HN 0.617 nan 8.360 nan 0.000 0.505 71 R N 0.655 121.138 120.500 -0.029 0.000 2.112 71 R HA -0.182 4.153 4.340 -0.008 0.000 0.242 71 R C 2.182 178.485 176.300 0.005 0.000 1.137 71 R CA 1.731 57.827 56.100 -0.007 0.000 0.944 71 R CB -0.200 30.094 30.300 -0.009 0.000 0.857 71 R HN 0.225 nan 8.270 nan 0.000 0.435 72 E N -0.110 120.090 120.200 -0.000 0.000 2.158 72 E HA -0.095 4.251 4.350 -0.008 0.000 0.191 72 E C 2.042 178.647 176.600 0.009 0.000 0.982 72 E CA 0.822 57.230 56.400 0.013 0.000 0.823 72 E CB 0.157 29.863 29.700 0.011 0.000 0.766 72 E HN 0.095 nan 8.360 nan 0.000 0.468 73 V N 1.663 121.571 119.914 -0.011 0.000 2.332 73 V HA -0.289 3.826 4.120 -0.008 0.000 0.248 73 V C 2.251 178.341 176.094 -0.006 0.000 1.055 73 V CA 1.555 63.843 62.300 -0.020 0.000 1.038 73 V CB -0.497 31.292 31.823 -0.056 0.000 0.651 73 V HN 0.307 nan 8.190 nan 0.000 0.450 74 L N -1.015 120.208 121.223 0.001 0.000 2.072 74 L HA -0.120 4.215 4.340 -0.008 0.000 0.205 74 L C 2.485 179.383 176.870 0.047 0.000 1.079 74 L CA 1.280 56.138 54.840 0.031 0.000 0.752 74 L CB -0.679 41.407 42.059 0.046 0.000 0.906 74 L HN 0.290 nan 8.230 nan 0.000 0.436 75 L N 0.170 121.421 121.223 0.047 0.000 2.034 75 L HA -0.282 4.053 4.340 -0.008 0.000 0.217 75 L C 2.825 179.742 176.870 0.077 0.000 1.077 75 L CA 1.506 56.388 54.840 0.070 0.000 0.769 75 L CB -0.584 41.520 42.059 0.074 0.000 0.890 75 L HN 0.311 nan 8.230 nan 0.000 0.435 76 K N -0.581 119.856 120.400 0.061 0.000 2.155 76 K HA -0.068 4.247 4.320 -0.008 0.000 0.203 76 K C 1.976 178.618 176.600 0.070 0.000 1.052 76 K CA 1.240 57.564 56.287 0.063 0.000 0.948 76 K CB -0.272 32.256 32.500 0.047 0.000 0.728 76 K HN 0.388 nan 8.250 nan 0.000 0.448 77 M N 0.160 119.800 119.600 0.065 0.000 2.175 77 M HA -0.075 4.400 4.480 -0.008 0.000 0.264 77 M C 0.937 177.312 176.300 0.125 0.000 1.063 77 M CA 1.363 56.711 55.300 0.080 0.000 1.119 77 M CB 0.115 32.754 32.600 0.066 0.000 1.377 77 M HN 0.019 nan 8.290 nan 0.000 0.415 78 A N -0.322 122.575 122.820 0.129 0.000 3.308 78 A HA 0.357 4.672 4.320 -0.008 0.000 0.275 78 A C -2.035 175.645 177.584 0.160 0.000 0.950 78 A CA -0.933 51.212 52.037 0.179 0.000 0.987 78 A CB -0.244 18.802 19.000 0.076 0.000 1.146 78 A HN 0.095 nan 8.150 nan 0.000 0.488 79 P HA -0.196 nan 4.420 nan 0.000 0.225 79 P C 1.088 178.511 177.300 0.204 0.000 1.148 79 P CA 1.348 64.553 63.100 0.175 0.000 0.779 79 P CB -0.229 31.553 31.700 0.137 0.000 0.780 80 H N 0.369 119.470 119.070 0.051 0.000 2.495 80 H HA 0.023 4.574 4.556 -0.008 0.000 0.287 80 H C 1.653 177.054 175.328 0.122 0.000 1.033 80 H CA 1.016 57.090 56.048 0.042 0.000 1.307 80 H CB -0.853 28.888 29.762 -0.035 0.000 1.401 80 H HN 0.274 nan 8.280 nan 0.000 0.555 81 I N -2.490 117.868 120.570 -0.353 0.000 4.227 81 I HA 0.617 4.782 4.170 -0.008 0.000 0.334 81 I C 0.568 176.764 176.117 0.131 0.000 1.341 81 I CA -0.447 60.765 61.300 -0.146 0.000 1.123 81 I CB 0.598 38.382 38.000 -0.361 0.000 1.097 81 I HN 0.188 nan 8.210 nan 0.000 0.399 82 A N 2.000 124.902 122.820 0.137 0.000 2.365 82 A HA 0.845 5.160 4.320 -0.008 0.000 0.318 82 A C -0.938 176.816 177.584 0.283 0.000 1.091 82 A CA -0.412 51.692 52.037 0.112 0.000 0.763 82 A CB 1.181 20.195 19.000 0.025 0.000 1.248 82 A HN 0.436 nan 8.150 nan 0.000 0.442 83 F N -0.633 119.433 119.950 0.194 0.000 2.693 83 F HA 0.772 5.295 4.527 -0.006 0.000 0.309 83 F C -3.330 172.572 175.800 0.170 0.000 1.129 83 F CA -2.730 55.365 58.000 0.158 0.000 0.948 83 F CB 0.816 39.897 39.000 0.135 0.000 1.315 83 F HN 0.278 nan 8.300 nan 0.000 0.447 84 P HA 0.368 nan 4.420 nan 0.000 0.271 84 P C -1.006 176.472 177.300 0.297 0.000 1.218 84 P CA -0.202 63.048 63.100 0.249 0.000 0.780 84 P CB 0.988 32.808 31.700 0.199 0.000 0.901 85 M N 1.920 121.651 119.600 0.219 0.000 2.433 85 M HA 0.424 4.899 4.480 -0.008 0.000 0.290 85 M C -1.114 175.221 176.300 0.058 0.000 1.173 85 M CA -0.752 54.616 55.300 0.112 0.000 0.905 85 M CB 1.982 34.589 32.600 0.011 0.000 1.692 85 M HN 0.074 nan 8.290 nan 0.000 0.462 86 R N 2.644 123.084 120.500 -0.100 0.000 2.368 86 R HA 0.554 4.890 4.340 -0.008 0.000 0.302 86 R C -1.760 174.321 176.300 -0.366 0.000 1.002 86 R CA -0.168 55.874 56.100 -0.096 0.000 0.929 86 R CB 0.794 31.060 30.300 -0.056 0.000 1.073 86 R HN 0.549 nan 8.270 nan 0.000 0.464 87 F N 1.738 121.450 119.950 -0.396 0.000 2.467 87 F HA 0.461 4.983 4.527 -0.007 0.000 0.336 87 F C 0.809 176.402 175.800 -0.346 0.000 1.123 87 F CA -0.724 57.011 58.000 -0.440 0.000 0.964 87 F CB 1.490 40.044 39.000 -0.743 0.000 1.136 87 F HN 0.076 nan 8.300 nan 0.000 0.447 88 R N 3.252 123.676 120.500 -0.127 0.000 2.215 88 R HA 0.422 4.758 4.340 -0.008 0.000 0.336 88 R C -1.159 175.264 176.300 0.205 0.000 0.996 88 R CA -0.995 55.075 56.100 -0.051 0.000 0.847 88 R CB 1.359 31.365 30.300 -0.489 0.000 1.127 88 R HN 0.430 nan 8.270 nan 0.000 0.465 89 L N 6.357 127.813 121.223 0.389 0.000 2.302 89 L HA 0.365 4.701 4.340 -0.008 0.000 0.285 89 L C -2.449 174.708 176.870 0.478 0.000 1.090 89 L CA -2.382 52.720 54.840 0.437 0.000 0.866 89 L CB 0.631 42.978 42.059 0.479 0.000 1.244 89 L HN 0.378 nan 8.230 nan 0.000 0.435 90 P HA 0.060 nan 4.420 nan 0.000 0.271 90 P C -0.997 176.522 177.300 0.364 0.000 1.216 90 P CA 0.002 63.292 63.100 0.316 0.000 0.776 90 P CB 0.328 32.094 31.700 0.111 0.000 0.881 91 H N 4.402 123.622 119.070 0.251 0.000 2.620 91 H HA 0.253 4.804 4.556 -0.008 0.000 0.313 91 H C -0.147 175.266 175.328 0.141 0.000 1.075 91 H CA -0.260 55.930 56.048 0.237 0.000 1.397 91 H CB 0.530 30.416 29.762 0.205 0.000 1.446 91 H HN 0.222 nan 8.280 nan 0.000 0.493 92 R N 6.599 126.927 120.500 -0.286 0.000 2.639 92 R HA 0.148 4.484 4.340 -0.008 0.000 0.273 92 R C -2.205 173.870 176.300 -0.375 0.000 1.732 92 R CA -1.537 54.436 56.100 -0.212 0.000 1.586 92 R CB 1.427 31.668 30.300 -0.098 0.000 1.263 92 R HN 0.629 nan 8.270 nan 0.000 0.615 93 P HA -0.199 nan 4.420 nan 0.000 0.222 93 P C 1.040 178.280 177.300 -0.099 0.000 1.147 93 P CA 1.194 64.080 63.100 -0.357 0.000 0.790 93 P CB -0.051 31.549 31.700 -0.166 0.000 0.780 94 H N -0.415 118.576 119.070 -0.132 0.000 2.561 94 H HA 0.082 4.634 4.556 -0.008 0.000 0.278 94 H C 1.341 176.625 175.328 -0.074 0.000 1.014 94 H CA 0.561 56.562 56.048 -0.079 0.000 1.211 94 H CB -0.420 29.300 29.762 -0.070 0.000 1.365 94 H HN 0.189 nan 8.280 nan 0.000 0.594 95 L N -0.474 120.491 121.223 -0.430 0.000 2.600 95 L HA 0.320 4.655 4.340 -0.008 0.000 0.213 95 L C 0.596 177.322 176.870 -0.240 0.000 1.045 95 L CA 0.066 54.668 54.840 -0.397 0.000 0.863 95 L CB 0.520 42.303 42.059 -0.459 0.000 1.189 95 L HN -0.061 nan 8.230 nan 0.000 0.484 96 R N 0.541 120.906 120.500 -0.225 0.000 2.564 96 R HA 0.366 4.701 4.340 -0.008 0.000 0.284 96 R C -2.702 173.493 176.300 -0.175 0.000 1.031 96 R CA -1.654 54.316 56.100 -0.217 0.000 0.904 96 R CB 2.322 32.491 30.300 -0.217 0.000 1.199 96 R HN -0.178 nan 8.270 nan 0.000 0.443 97 P HA 0.120 nan 4.420 nan 0.000 0.281 97 P C 0.030 177.196 177.300 -0.223 0.000 1.249 97 P CA -0.187 62.775 63.100 -0.230 0.000 0.810 97 P CB 1.356 32.793 31.700 -0.440 0.000 1.008 98 A N 3.906 126.808 122.820 0.137 0.000 1.940 98 A HA -0.161 4.154 4.320 -0.008 0.000 0.219 98 A C 1.979 179.576 177.584 0.023 0.000 1.176 98 A CA 1.496 53.594 52.037 0.103 0.000 0.631 98 A CB -1.752 17.286 19.000 0.064 0.000 0.814 98 A HN 0.835 nan 8.150 nan 0.000 0.446 99 W N -1.003 120.338 121.300 0.069 0.000 2.374 99 W HA -0.164 4.492 4.660 -0.008 0.000 0.288 99 W C 1.870 178.390 176.519 0.001 0.000 1.218 99 W CA 1.307 58.672 57.345 0.033 0.000 1.245 99 W CB -0.872 28.608 29.460 0.033 0.000 1.126 99 W HN 0.365 nan 8.180 nan 0.000 0.545 100 M N 0.902 120.073 119.600 -0.715 0.000 2.123 100 M HA -0.173 4.303 4.480 -0.008 0.000 0.263 100 M C 2.088 178.169 176.300 -0.364 0.000 1.069 100 M CA 1.602 56.478 55.300 -0.707 0.000 1.133 100 M CB -0.382 31.565 32.600 -1.088 0.000 1.356 100 M HN -0.195 nan 8.290 nan 0.000 0.415 101 I N 0.691 121.020 120.570 -0.402 0.000 2.118 101 I HA -0.323 3.842 4.170 -0.008 0.000 0.241 101 I C 2.345 178.227 176.117 -0.393 0.000 1.070 101 I CA 1.739 62.735 61.300 -0.507 0.000 1.327 101 I CB -1.702 35.733 38.000 -0.941 0.000 1.034 101 I HN 0.363 nan 8.210 nan 0.000 0.405 102 R N 0.417 120.767 120.500 -0.251 0.000 2.094 102 R HA -0.182 4.153 4.340 -0.008 0.000 0.239 102 R C 2.322 178.654 176.300 0.053 0.000 1.137 102 R CA 1.448 57.525 56.100 -0.038 0.000 0.943 102 R CB -0.382 29.973 30.300 0.092 0.000 0.850 102 R HN 0.253 nan 8.270 nan 0.000 0.433 103 I N 0.123 120.733 120.570 0.066 0.000 2.151 103 I HA -0.218 3.948 4.170 -0.008 0.000 0.243 103 I C 2.444 178.639 176.117 0.131 0.000 1.080 103 I CA 2.017 63.388 61.300 0.118 0.000 1.339 103 I CB -1.648 36.442 38.000 0.151 0.000 1.039 103 I HN 0.379 nan 8.210 nan 0.000 0.409 104 G N 0.731 109.538 108.800 0.012 0.000 2.418 104 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.217 104 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.217 104 G C 1.616 176.509 174.900 -0.012 0.000 1.158 104 G CA 0.219 45.311 45.100 -0.013 0.000 0.771 104 G HN 0.192 nan 8.290 nan 0.000 0.545 105 L N -0.134 121.036 121.223 -0.088 0.000 2.083 105 L HA 0.076 4.411 4.340 -0.008 0.000 0.209 105 L C 2.430 179.355 176.870 0.091 0.000 1.083 105 L CA 0.985 55.789 54.840 -0.060 0.000 0.752 105 L CB -1.282 40.718 42.059 -0.098 0.000 0.899 105 L HN 0.320 nan 8.230 nan 0.000 0.433 106 F N -0.385 119.591 119.950 0.044 0.000 2.069 106 F HA -0.308 4.215 4.527 -0.008 0.000 0.298 106 F C 2.682 178.566 175.800 0.140 0.000 1.113 106 F CA 1.750 59.828 58.000 0.130 0.000 1.214 106 F CB -0.115 38.995 39.000 0.183 0.000 0.978 106 F HN 0.026 nan 8.300 nan 0.000 0.474 107 M N -1.086 118.771 119.600 0.428 0.000 2.082 107 M HA -0.299 4.176 4.480 -0.008 0.000 0.258 107 M C 2.121 178.513 176.300 0.153 0.000 1.069 107 M CA 1.938 57.429 55.300 0.318 0.000 1.102 107 M CB -0.578 32.216 32.600 0.323 0.000 1.336 107 M HN 0.332 nan 8.290 nan 0.000 0.404 108 Y N 1.175 121.449 120.300 -0.044 0.000 2.151 108 Y HA -0.325 4.220 4.550 -0.008 0.000 0.284 108 Y C 2.061 177.853 175.900 -0.181 0.000 1.166 108 Y CA 2.067 60.101 58.100 -0.111 0.000 1.163 108 Y CB -0.449 37.908 38.460 -0.172 0.000 0.974 108 Y HN 0.337 nan 8.280 nan 0.000 0.511 109 D N -1.784 118.479 120.400 -0.229 0.000 2.178 109 D HA -0.153 4.483 4.640 -0.008 0.000 0.201 109 D C 1.599 177.457 176.300 -0.736 0.000 0.980 109 D CA 1.688 55.342 54.000 -0.577 0.000 0.842 109 D CB -0.162 40.120 40.800 -0.863 0.000 0.948 109 D HN 0.583 nan 8.370 nan 0.000 0.472 110 H N -1.399 117.537 119.070 -0.224 0.000 3.255 110 H HA 0.135 4.686 4.556 -0.008 0.000 0.256 110 H C 1.809 177.082 175.328 -0.092 0.000 1.049 110 H CA -0.365 55.562 56.048 -0.203 0.000 1.202 110 H CB 0.309 29.861 29.762 -0.349 0.000 1.497 110 H HN -0.017 nan 8.280 nan 0.000 0.503 111 L N 1.604 122.841 121.223 0.023 0.000 2.129 111 L HA -0.039 4.296 4.340 -0.008 0.000 0.212 111 L C 1.428 178.296 176.870 -0.003 0.000 1.087 111 L CA 1.464 56.323 54.840 0.031 0.000 0.757 111 L CB -0.878 41.219 42.059 0.062 0.000 0.896 111 L HN 0.229 nan 8.230 nan 0.000 0.434 112 G N -2.856 105.914 108.800 -0.051 0.000 2.667 112 G HA2 0.321 4.276 3.960 -0.008 0.000 0.310 112 G HA3 0.321 4.276 3.960 -0.008 0.000 0.310 112 G C 0.780 175.658 174.900 -0.038 0.000 1.259 112 G CA -0.271 44.801 45.100 -0.048 0.000 1.019 112 G HN -0.038 nan 8.290 nan 0.000 0.496 113 K N -0.673 119.711 120.400 -0.027 0.000 2.013 113 K HA -0.201 4.114 4.320 -0.008 0.000 0.225 113 K C 1.139 177.739 176.600 -0.000 0.000 1.056 113 K CA 1.859 58.140 56.287 -0.009 0.000 0.971 113 K CB -0.059 32.438 32.500 -0.005 0.000 0.731 113 K HN 0.483 nan 8.250 nan 0.000 0.450 114 R N -0.133 120.363 120.500 -0.007 0.000 2.468 114 R HA 0.137 4.472 4.340 -0.008 0.000 0.302 114 R C -0.256 176.044 176.300 -0.000 0.000 1.041 114 R CA -0.124 55.964 56.100 -0.020 0.000 0.899 114 R CB 1.578 31.845 30.300 -0.054 0.000 1.167 114 R HN -0.070 nan 8.270 nan 0.000 0.483 115 T N 0.870 115.429 114.554 0.008 0.000 2.985 115 T HA -0.077 4.269 4.350 -0.008 0.000 0.266 115 T C 1.277 175.993 174.700 0.026 0.000 1.076 115 T CA 1.924 64.035 62.100 0.018 0.000 1.135 115 T CB 0.156 69.035 68.868 0.019 0.000 0.890 115 T HN 0.759 nan 8.240 nan 0.000 0.480 116 S N -1.049 114.668 115.700 0.029 0.000 2.658 116 S HA 0.303 4.768 4.470 -0.008 0.000 0.277 116 S C 0.286 174.915 174.600 0.049 0.000 1.078 116 S CA -0.483 57.741 58.200 0.040 0.000 1.124 116 S CB -0.264 62.964 63.200 0.045 0.000 1.016 116 S HN 0.246 nan 8.310 nan 0.000 0.543 117 L N 3.609 124.861 121.223 0.048 0.000 2.499 117 L HA 0.354 4.689 4.340 -0.008 0.000 0.273 117 L C -2.171 174.737 176.870 0.062 0.000 1.195 117 L CA -1.597 53.282 54.840 0.065 0.000 0.882 117 L CB 0.010 42.110 42.059 0.067 0.000 1.133 117 L HN 0.176 nan 8.230 nan 0.000 0.483 118 P HA 0.053 nan 4.420 nan 0.000 0.272 118 P C 0.537 177.886 177.300 0.082 0.000 1.254 118 P CA -0.242 62.902 63.100 0.072 0.000 0.795 118 P CB 0.580 32.326 31.700 0.076 0.000 1.022 119 G N -1.609 107.236 108.800 0.075 0.000 2.719 119 G HA2 0.279 4.234 3.960 -0.008 0.000 0.211 119 G HA3 0.279 4.234 3.960 -0.008 0.000 0.211 119 G C -0.041 174.918 174.900 0.098 0.000 1.140 119 G CA 0.768 45.904 45.100 0.060 0.000 0.790 119 G HN 0.845 nan 8.290 nan 0.000 0.529 120 S N -1.433 114.350 115.700 0.139 0.000 2.737 120 S HA 0.223 4.689 4.470 -0.008 0.000 0.856 120 S C -0.546 174.153 174.600 0.166 0.000 0.824 120 S CA 0.761 59.074 58.200 0.188 0.000 1.542 120 S CB -1.188 62.130 63.200 0.197 0.000 1.110 120 S HN 1.580 nan 8.310 nan 0.000 0.216 121 T N 2.233 116.900 114.554 0.189 0.000 2.792 121 T HA 0.852 5.197 4.350 -0.008 0.000 0.303 121 T C 0.393 175.178 174.700 0.141 0.000 1.310 121 T CA -0.188 61.993 62.100 0.136 0.000 1.007 121 T CB 1.051 69.965 68.868 0.077 0.000 1.335 121 T HN 1.891 nan 8.240 nan 0.000 0.504 122 G N -0.184 108.635 108.800 0.032 0.000 2.461 122 G HA2 0.751 4.706 3.960 -0.008 0.000 0.329 122 G HA3 0.751 4.706 3.960 -0.008 0.000 0.329 122 G C -1.334 173.444 174.900 -0.203 0.000 1.170 122 G CA -1.108 43.915 45.100 -0.128 0.000 0.935 122 G HN 0.872 nan 8.290 nan 0.000 0.492 123 L N -0.543 120.461 121.223 -0.365 0.000 2.424 123 L HA 0.673 5.008 4.340 -0.008 0.000 0.258 123 L C -0.344 176.193 176.870 -0.556 0.000 0.995 123 L CA -1.105 53.458 54.840 -0.461 0.000 0.821 123 L CB 2.871 44.545 42.059 -0.642 0.000 1.383 123 L HN 0.679 nan 8.230 nan 0.000 0.410 124 R N 0.909 121.082 120.500 -0.544 0.000 2.686 124 R HA 0.711 5.046 4.340 -0.008 0.000 0.286 124 R C -2.045 173.952 176.300 -0.505 0.000 0.969 124 R CA -0.265 55.586 56.100 -0.415 0.000 0.898 124 R CB 1.420 31.598 30.300 -0.203 0.000 1.183 124 R HN 0.309 nan 8.270 nan 0.000 0.456 125 F N 2.170 122.101 119.950 -0.031 0.000 2.467 125 F HA 0.613 5.136 4.527 -0.008 0.000 0.336 125 F C 0.931 176.717 175.800 -0.023 0.000 1.123 125 F CA -0.281 57.706 58.000 -0.021 0.000 0.964 125 F CB 2.333 41.320 39.000 -0.023 0.000 1.136 125 F HN 0.752 nan 8.300 nan 0.000 0.447 126 G N 0.779 109.661 108.800 0.137 0.000 2.583 126 G HA2 0.493 4.448 3.960 -0.008 0.000 0.280 126 G HA3 0.493 4.448 3.960 -0.008 0.000 0.280 126 G C 0.642 175.581 174.900 0.065 0.000 1.376 126 G CA -0.257 44.887 45.100 0.073 0.000 1.043 126 G HN 0.764 nan 8.290 nan 0.000 0.538 127 A N -0.838 122.005 122.820 0.038 0.000 2.167 127 A HA 0.078 4.393 4.320 -0.008 0.000 0.214 127 A C 1.684 179.283 177.584 0.026 0.000 1.151 127 A CA 0.955 53.006 52.037 0.025 0.000 0.735 127 A CB -0.149 18.861 19.000 0.016 0.000 0.802 127 A HN 0.399 nan 8.150 nan 0.000 0.467 128 N N -0.151 118.572 118.700 0.037 0.000 2.205 128 N HA 0.045 4.780 4.740 -0.008 0.000 0.201 128 N C 0.746 176.288 175.510 0.053 0.000 1.128 128 N CA 0.684 53.757 53.050 0.039 0.000 0.867 128 N CB 0.271 38.780 38.487 0.036 0.000 0.996 128 N HN 0.545 nan 8.380 nan 0.000 0.503 129 S N -0.882 114.859 115.700 0.069 0.000 2.634 129 S HA 0.143 4.609 4.470 -0.008 0.000 0.254 129 S C 1.411 176.024 174.600 0.021 0.000 1.299 129 S CA -0.381 57.871 58.200 0.087 0.000 0.974 129 S CB 0.740 64.059 63.200 0.197 0.000 1.001 129 S HN -0.131 nan 8.310 nan 0.000 0.584 130 V N 0.315 120.218 119.914 -0.018 0.000 3.354 130 V HA 0.249 4.365 4.120 -0.008 0.000 0.258 130 V C 0.642 176.638 176.094 -0.164 0.000 1.159 130 V CA 0.493 62.783 62.300 -0.015 0.000 1.125 130 V CB -0.697 31.127 31.823 0.003 0.000 0.774 130 V HN 0.573 nan 8.190 nan 0.000 0.464 131 L N 0.076 121.068 121.223 -0.384 0.000 2.421 131 L HA 0.323 4.659 4.340 -0.008 0.000 0.263 131 L C 0.561 177.247 176.870 -0.308 0.000 1.122 131 L CA -0.375 54.123 54.840 -0.571 0.000 0.804 131 L CB 0.394 41.983 42.059 -0.784 0.000 1.150 131 L HN -0.005 nan 8.230 nan 0.000 0.457 132 K N 1.984 122.207 120.400 -0.296 0.000 2.469 132 K HA 0.020 4.335 4.320 -0.008 0.000 0.274 132 K C -1.434 175.080 176.600 -0.142 0.000 0.983 132 K CA -1.049 55.129 56.287 -0.182 0.000 0.974 132 K CB 0.555 32.943 32.500 -0.186 0.000 0.913 132 K HN 0.362 nan 8.250 nan 0.000 0.493 133 P HA -0.218 nan 4.420 nan 0.000 0.220 133 P C 0.637 177.912 177.300 -0.042 0.000 1.148 133 P CA 1.383 64.455 63.100 -0.047 0.000 0.803 133 P CB 0.137 31.819 31.700 -0.030 0.000 0.782 134 E N 0.337 120.498 120.200 -0.064 0.000 2.516 134 E HA -0.046 4.299 4.350 -0.008 0.000 0.199 134 E C 0.534 177.100 176.600 -0.056 0.000 1.069 134 E CA 0.201 56.568 56.400 -0.056 0.000 0.876 134 E CB -0.560 29.098 29.700 -0.071 0.000 0.843 134 E HN 0.342 nan 8.360 nan 0.000 0.530 135 I N 2.067 122.590 120.570 -0.078 0.000 2.312 135 I HA 0.144 4.310 4.170 -0.008 0.000 0.290 135 I C 1.021 177.173 176.117 0.059 0.000 1.008 135 I CA -0.447 60.822 61.300 -0.051 0.000 1.226 135 I CB 1.361 39.260 38.000 -0.169 0.000 1.371 135 I HN -0.174 nan 8.210 nan 0.000 0.468 136 K N 5.388 125.878 120.400 0.148 0.000 2.450 136 K HA 0.304 4.619 4.320 -0.008 0.000 0.206 136 K C 0.501 177.235 176.600 0.223 0.000 1.148 136 K CA -0.116 56.282 56.287 0.184 0.000 1.014 136 K CB 1.325 33.879 32.500 0.089 0.000 0.966 136 K HN 0.484 nan 8.250 nan 0.000 0.566 137 R N 0.058 120.722 120.500 0.272 0.000 2.795 137 R HA 0.537 4.872 4.340 -0.008 0.000 0.275 137 R C -0.867 175.545 176.300 0.187 0.000 0.981 137 R CA -0.439 55.709 56.100 0.081 0.000 0.917 137 R CB 2.156 32.473 30.300 0.029 0.000 1.202 137 R HN 0.160 nan 8.270 nan 0.000 0.469 138 G N 1.186 109.864 108.800 -0.202 0.000 2.570 138 G HA2 0.531 4.487 3.960 -0.008 0.000 0.310 138 G HA3 0.531 4.487 3.960 -0.008 0.000 0.310 138 G C -1.887 172.562 174.900 -0.752 0.000 1.266 138 G CA -0.582 44.445 45.100 -0.121 0.000 0.825 138 G HN 0.340 nan 8.290 nan 0.000 0.483 139 F N -0.542 119.516 119.950 0.180 0.000 2.645 139 F HA 0.731 5.254 4.527 -0.008 0.000 0.310 139 F C -0.152 175.757 175.800 0.182 0.000 1.102 139 F CA -0.718 57.366 58.000 0.140 0.000 0.952 139 F CB 2.847 41.936 39.000 0.148 0.000 1.326 139 F HN 0.514 nan 8.300 nan 0.000 0.456 140 E N 0.886 121.298 120.200 0.354 0.000 2.293 140 E HA 0.603 4.949 4.350 -0.008 0.000 0.270 140 E C -1.848 174.955 176.600 0.338 0.000 0.879 140 E CA -0.712 55.835 56.400 0.245 0.000 0.756 140 E CB 2.875 32.633 29.700 0.096 0.000 1.208 140 E HN 0.564 nan 8.360 nan 0.000 0.428 141 Y N -1.147 119.282 120.300 0.215 0.000 2.764 141 Y HA 0.645 5.191 4.550 -0.007 0.000 0.331 141 Y C -1.212 174.871 175.900 0.304 0.000 1.280 141 Y CA -1.056 57.175 58.100 0.217 0.000 1.065 141 Y CB 0.959 39.524 38.460 0.175 0.000 1.319 141 Y HN 0.231 nan 8.280 nan 0.000 0.453 142 S N 1.151 117.095 115.700 0.407 0.000 2.593 142 S HA 0.731 5.196 4.470 -0.008 0.000 0.297 142 S C -1.415 173.430 174.600 0.407 0.000 1.112 142 S CA -0.430 57.966 58.200 0.327 0.000 1.043 142 S CB 1.407 64.746 63.200 0.233 0.000 1.054 142 S HN 0.686 nan 8.310 nan 0.000 0.516 143 D N -0.747 119.874 120.400 0.368 0.000 2.992 143 D HA 0.422 5.058 4.640 -0.008 0.000 0.349 143 D C -1.389 175.093 176.300 0.304 0.000 1.393 143 D CA -0.187 53.974 54.000 0.269 0.000 0.887 143 D CB 1.414 42.234 40.800 0.033 0.000 1.447 143 D HN 0.577 nan 8.370 nan 0.000 0.524 144 C N 0.196 119.619 119.300 0.204 0.000 2.707 144 C HA 0.598 5.053 4.460 -0.008 0.000 0.313 144 C C -0.817 174.201 174.990 0.047 0.000 1.209 144 C CA -0.805 58.278 59.018 0.108 0.000 1.635 144 C CB 1.132 28.894 27.740 0.037 0.000 2.206 144 C HN 0.625 nan 8.230 nan 0.000 0.485 145 W N 1.270 122.338 121.300 -0.386 0.000 2.417 145 W HA 0.665 5.321 4.660 -0.007 0.000 0.317 145 W C -0.577 175.668 176.519 -0.457 0.000 1.121 145 W CA -0.117 56.932 57.345 -0.492 0.000 1.208 145 W CB 1.036 30.004 29.460 -0.819 0.000 1.253 145 W HN 0.562 nan 8.180 nan 0.000 0.533 146 V N 6.555 125.965 119.914 -0.840 0.000 2.876 146 V HA 0.255 4.371 4.120 -0.008 0.000 0.312 146 V C -0.942 174.496 176.094 -1.093 0.000 1.085 146 V CA -0.784 61.131 62.300 -0.641 0.000 0.945 146 V CB 2.017 33.633 31.823 -0.346 0.000 1.017 146 V HN 0.444 nan 8.190 nan 0.000 0.428 147 D N 4.207 124.280 120.400 -0.545 0.000 2.455 147 D HA 0.078 4.713 4.640 -0.008 0.000 0.234 147 D C 0.994 177.144 176.300 -0.250 0.000 1.224 147 D CA 0.119 53.934 54.000 -0.309 0.000 0.999 147 D CB 0.900 41.749 40.800 0.082 0.000 1.072 147 D HN 0.768 nan 8.370 nan 0.000 0.514 148 D N 2.804 123.009 120.400 -0.325 0.000 2.126 148 D HA -0.274 4.361 4.640 -0.008 0.000 0.190 148 D C 1.649 177.850 176.300 -0.165 0.000 1.001 148 D CA 1.627 55.477 54.000 -0.250 0.000 0.841 148 D CB -0.588 40.066 40.800 -0.244 0.000 0.949 148 D HN 0.320 nan 8.370 nan 0.000 0.446 149 A N 0.051 122.810 122.820 -0.101 0.000 2.015 149 A HA -0.085 4.230 4.320 -0.008 0.000 0.219 149 A C 2.283 179.846 177.584 -0.036 0.000 1.163 149 A CA 1.168 53.173 52.037 -0.053 0.000 0.646 149 A CB -0.418 18.587 19.000 0.008 0.000 0.806 149 A HN 0.208 nan 8.150 nan 0.000 0.448 150 R N -0.941 119.539 120.500 -0.035 0.000 2.246 150 R HA 0.235 4.571 4.340 -0.008 0.000 0.199 150 R C 1.804 178.083 176.300 -0.036 0.000 0.984 150 R CA 0.140 56.239 56.100 -0.002 0.000 1.015 150 R CB -0.227 30.074 30.300 0.001 0.000 0.930 150 R HN 0.468 nan 8.270 nan 0.000 0.475 151 L N 0.860 122.016 121.223 -0.112 0.000 2.056 151 L HA -0.138 4.197 4.340 -0.008 0.000 0.207 151 L C 2.030 178.782 176.870 -0.196 0.000 1.078 151 L CA 1.326 56.069 54.840 -0.161 0.000 0.749 151 L CB -0.098 41.818 42.059 -0.238 0.000 0.901 151 L HN 0.013 nan 8.230 nan 0.000 0.433 152 V N -0.036 119.762 119.914 -0.193 0.000 2.261 152 V HA -0.323 3.792 4.120 -0.008 0.000 0.246 152 V C 2.508 178.536 176.094 -0.110 0.000 1.047 152 V CA 1.500 63.683 62.300 -0.195 0.000 1.015 152 V CB -0.647 31.075 31.823 -0.168 0.000 0.642 152 V HN 0.422 nan 8.190 nan 0.000 0.446 153 L N 1.053 122.259 121.223 -0.028 0.000 1.997 153 L HA -0.248 4.087 4.340 -0.008 0.000 0.216 153 L C 2.549 179.486 176.870 0.112 0.000 1.074 153 L CA 2.969 57.853 54.840 0.074 0.000 0.763 153 L CB -1.297 40.850 42.059 0.146 0.000 0.890 153 L HN 0.362 nan 8.230 nan 0.000 0.434 154 A N -0.032 122.847 122.820 0.098 0.000 1.986 154 A HA -0.257 4.058 4.320 -0.008 0.000 0.220 154 A C 2.011 179.652 177.584 0.096 0.000 1.171 154 A CA 1.931 54.047 52.037 0.132 0.000 0.640 154 A CB -0.681 18.413 19.000 0.157 0.000 0.811 154 A HN 0.673 nan 8.150 nan 0.000 0.451 155 N N -0.162 118.546 118.700 0.014 0.000 2.300 155 N HA -0.033 4.702 4.740 -0.008 0.000 0.179 155 N C 1.958 177.470 175.510 0.003 0.000 1.016 155 N CA 1.159 54.211 53.050 0.003 0.000 0.876 155 N CB -0.261 38.173 38.487 -0.089 0.000 0.979 155 N HN 0.470 nan 8.380 nan 0.000 0.432 156 A N 1.427 124.218 122.820 -0.049 0.000 1.933 156 A HA -0.155 4.160 4.320 -0.008 0.000 0.218 156 A C 2.133 179.777 177.584 0.100 0.000 1.175 156 A CA 1.130 53.081 52.037 -0.143 0.000 0.628 156 A CB -0.467 18.262 19.000 -0.451 0.000 0.814 156 A HN 0.318 nan 8.150 nan 0.000 0.444 157 Q N -1.764 118.200 119.800 0.275 0.000 2.084 157 Q HA -0.210 4.125 4.340 -0.008 0.000 0.202 157 Q C 2.123 178.252 176.000 0.215 0.000 0.978 157 Q CA 1.639 57.646 55.803 0.339 0.000 0.844 157 Q CB -0.299 28.605 28.738 0.278 0.000 0.898 157 Q HN 0.637 nan 8.270 nan 0.000 0.426 158 M N 0.432 120.134 119.600 0.170 0.000 2.065 158 M HA -0.175 4.301 4.480 -0.008 0.000 0.259 158 M C 2.014 178.404 176.300 0.149 0.000 1.069 158 M CA 1.457 56.859 55.300 0.170 0.000 1.110 158 M CB -0.584 32.132 32.600 0.193 0.000 1.328 158 M HN 0.023 nan 8.290 nan 0.000 0.405 159 V N -0.745 119.236 119.914 0.113 0.000 2.223 159 V HA -0.387 3.728 4.120 -0.008 0.000 0.253 159 V C 2.335 178.481 176.094 0.086 0.000 1.061 159 V CA 2.413 64.756 62.300 0.072 0.000 1.035 159 V CB -1.483 30.340 31.823 -0.000 0.000 0.653 159 V HN 0.441 nan 8.190 nan 0.000 0.454 160 V N 0.745 120.744 119.914 0.143 0.000 2.453 160 V HA -0.312 3.804 4.120 -0.008 0.000 0.252 160 V C 2.620 178.775 176.094 0.101 0.000 1.068 160 V CA 2.682 65.076 62.300 0.156 0.000 1.070 160 V CB -0.940 31.047 31.823 0.273 0.000 0.664 160 V HN 0.750 nan 8.190 nan 0.000 0.461 161 R N 0.070 120.630 120.500 0.101 0.000 2.100 161 R HA -0.019 4.316 4.340 -0.008 0.000 0.220 161 R C 1.777 178.095 176.300 0.029 0.000 1.091 161 R CA 0.864 57.004 56.100 0.067 0.000 0.986 161 R CB -0.260 30.086 30.300 0.077 0.000 0.888 161 R HN 0.169 nan 8.270 nan 0.000 0.444 162 K N 0.484 120.899 120.400 0.025 0.000 2.569 162 K HA 0.175 4.491 4.320 -0.008 0.000 0.193 162 K C 0.741 177.329 176.600 -0.021 0.000 1.026 162 K CA 0.604 56.874 56.287 -0.029 0.000 1.093 162 K CB 0.065 32.539 32.500 -0.044 0.000 0.849 162 K HN 0.603 nan 8.250 nan 0.000 0.509 163 G N -0.558 108.244 108.800 0.005 0.000 2.176 163 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.232 163 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.232 163 G C 0.597 175.500 174.900 0.004 0.000 0.986 163 G CA -0.010 45.092 45.100 0.003 0.000 0.643 163 G HN 0.599 nan 8.290 nan 0.000 0.522 164 G N -0.433 108.371 108.800 0.007 0.000 2.525 164 G HA2 0.648 4.603 3.960 -0.008 0.000 0.287 164 G HA3 0.648 4.603 3.960 -0.008 0.000 0.287 164 G C -0.195 174.706 174.900 0.001 0.000 1.350 164 G CA 0.436 45.529 45.100 -0.012 0.000 1.039 164 G HN 1.041 nan 8.290 nan 0.000 0.513 165 E N -2.368 117.807 120.200 -0.041 0.000 2.340 165 E HA 0.567 4.913 4.350 -0.008 0.000 0.273 165 E C -1.769 174.775 176.600 -0.093 0.000 0.891 165 E CA -0.810 55.574 56.400 -0.027 0.000 0.757 165 E CB 2.455 32.126 29.700 -0.048 0.000 1.231 165 E HN 0.311 nan 8.360 nan 0.000 0.439 166 V N 4.229 124.119 119.914 -0.041 0.000 2.569 166 V HA 0.373 4.488 4.120 -0.008 0.000 0.301 166 V C -0.724 175.295 176.094 -0.125 0.000 1.044 166 V CA -0.635 61.547 62.300 -0.197 0.000 0.874 166 V CB 1.416 32.977 31.823 -0.435 0.000 1.002 166 V HN 0.688 nan 8.190 nan 0.000 0.424 167 L N 4.800 125.890 121.223 -0.222 0.000 2.322 167 L HA 0.755 5.090 4.340 -0.008 0.000 0.281 167 L C 0.455 177.213 176.870 -0.187 0.000 1.014 167 L CA -0.271 54.484 54.840 -0.143 0.000 0.815 167 L CB 2.325 44.269 42.059 -0.191 0.000 1.247 167 L HN 0.821 nan 8.230 nan 0.000 0.421 168 T N -1.230 113.268 114.554 -0.092 0.000 2.919 168 T HA 0.488 4.833 4.350 -0.008 0.000 0.282 168 T C 0.589 175.278 174.700 -0.019 0.000 1.020 168 T CA -0.720 61.321 62.100 -0.098 0.000 0.994 168 T CB 1.554 70.359 68.868 -0.104 0.000 1.180 168 T HN 0.669 nan 8.240 nan 0.000 0.566 169 R N -0.712 119.774 120.500 -0.024 0.000 3.863 169 R HA -0.125 4.210 4.340 -0.008 0.000 0.313 169 R C -0.674 175.641 176.300 0.024 0.000 1.202 169 R CA 1.056 57.162 56.100 0.009 0.000 0.852 169 R CB -2.850 27.479 30.300 0.049 0.000 1.292 169 R HN 0.812 nan 8.270 nan 0.000 0.519 170 T N 0.540 115.086 114.554 -0.014 0.000 2.934 170 T HA 0.282 4.628 4.350 -0.008 0.000 0.328 170 T C -0.161 174.518 174.700 -0.035 0.000 1.068 170 T CA -0.646 61.463 62.100 0.014 0.000 1.018 170 T CB 1.511 70.361 68.868 -0.030 0.000 1.009 170 T HN 0.174 nan 8.240 nan 0.000 0.471 171 R N 2.598 123.095 120.500 -0.004 0.000 2.221 171 R HA 0.633 4.969 4.340 -0.008 0.000 0.327 171 R C 0.129 176.449 176.300 0.033 0.000 1.033 171 R CA -0.505 55.571 56.100 -0.041 0.000 0.887 171 R CB 0.454 30.730 30.300 -0.041 0.000 1.057 171 R HN 0.698 nan 8.270 nan 0.000 0.455 172 A N 3.239 126.053 122.820 -0.009 0.000 2.492 172 A HA 0.113 4.428 4.320 -0.008 0.000 0.254 172 A C 1.040 178.763 177.584 0.231 0.000 1.091 172 A CA 0.115 52.211 52.037 0.099 0.000 0.768 172 A CB 0.418 19.391 19.000 -0.045 0.000 1.028 172 A HN 0.962 nan 8.150 nan 0.000 0.498 173 T N -1.009 113.690 114.554 0.242 0.000 3.000 173 T HA 0.352 4.697 4.350 -0.008 0.000 0.248 173 T C 0.613 175.421 174.700 0.180 0.000 1.034 173 T CA 0.665 62.888 62.100 0.204 0.000 1.060 173 T CB -0.293 68.653 68.868 0.131 0.000 0.983 173 T HN 1.622 nan 8.240 nan 0.000 0.482 174 S N -0.057 115.765 115.700 0.203 0.000 2.547 174 S HA 0.777 5.242 4.470 -0.008 0.000 0.270 174 S C -1.615 173.107 174.600 0.202 0.000 1.150 174 S CA -0.598 57.675 58.200 0.122 0.000 0.850 174 S CB 1.597 64.859 63.200 0.102 0.000 1.118 174 S HN 0.972 nan 8.310 nan 0.000 0.461 175 A N 2.029 124.941 122.820 0.154 0.000 2.427 175 A HA 0.945 5.260 4.320 -0.008 0.000 0.298 175 A C -0.540 177.257 177.584 0.355 0.000 1.036 175 A CA -0.986 51.206 52.037 0.258 0.000 0.701 175 A CB 1.342 20.442 19.000 0.167 0.000 1.250 175 A HN 1.268 nan 8.150 nan 0.000 0.412 176 R N 1.859 122.647 120.500 0.480 0.000 2.626 176 R HA 0.585 4.921 4.340 -0.008 0.000 0.274 176 R C -1.288 175.102 176.300 0.151 0.000 1.031 176 R CA -0.889 55.403 56.100 0.320 0.000 0.898 176 R CB 1.507 31.906 30.300 0.166 0.000 1.222 176 R HN 0.651 nan 8.270 nan 0.000 0.455 177 R N 1.742 122.125 120.500 -0.196 0.000 2.347 177 R HA 0.171 4.506 4.340 -0.008 0.000 0.304 177 R C -0.659 175.536 176.300 -0.175 0.000 1.072 177 R CA 0.054 55.898 56.100 -0.426 0.000 0.980 177 R CB 0.855 30.811 30.300 -0.574 0.000 0.986 177 R HN 0.619 nan 8.270 nan 0.000 0.448 178 E N 2.930 123.047 120.200 -0.138 0.000 2.361 178 E HA 0.125 4.470 4.350 -0.008 0.000 0.270 178 E C -0.882 175.680 176.600 -0.064 0.000 0.911 178 E CA -0.646 55.714 56.400 -0.067 0.000 0.818 178 E CB 1.308 30.998 29.700 -0.016 0.000 1.332 178 E HN 0.552 nan 8.360 nan 0.000 0.402 179 N N 1.797 120.458 118.700 -0.065 0.000 2.862 179 N HA -0.177 4.558 4.740 -0.008 0.000 0.248 179 N C 0.625 176.101 175.510 -0.057 0.000 1.116 179 N CA 1.238 54.261 53.050 -0.046 0.000 0.727 179 N CB -1.248 37.227 38.487 -0.022 0.000 1.083 179 N HN 1.002 nan 8.380 nan 0.000 0.555 180 G N -1.167 107.575 108.800 -0.097 0.000 2.176 180 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.253 180 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.253 180 G C -0.120 174.703 174.900 -0.129 0.000 0.979 180 G CA 0.618 45.654 45.100 -0.106 0.000 0.641 180 G HN 0.404 nan 8.290 nan 0.000 0.530 181 L N -1.476 119.662 121.223 -0.142 0.000 2.350 181 L HA 0.684 5.019 4.340 -0.008 0.000 0.260 181 L C -0.154 176.627 176.870 -0.149 0.000 1.015 181 L CA -1.413 53.375 54.840 -0.087 0.000 0.821 181 L CB 1.470 43.544 42.059 0.025 0.000 1.370 181 L HN 0.143 nan 8.230 nan 0.000 0.416 182 W N 2.283 123.622 121.300 0.066 0.000 2.272 182 W HA 0.451 5.107 4.660 -0.008 0.000 0.318 182 W C -0.173 176.405 176.519 0.099 0.000 1.255 182 W CA -0.242 57.150 57.345 0.078 0.000 1.200 182 W CB 0.826 30.333 29.460 0.080 0.000 1.170 182 W HN 0.096 nan 8.180 nan 0.000 0.549 183 I N 4.850 125.635 120.570 0.358 0.000 2.330 183 I HA 0.171 4.336 4.170 -0.008 0.000 0.286 183 I C -0.533 175.767 176.117 0.304 0.000 1.025 183 I CA -0.835 60.628 61.300 0.272 0.000 1.197 183 I CB 0.472 38.574 38.000 0.170 0.000 1.358 183 I HN -0.028 nan 8.210 nan 0.000 0.467 184 V N 6.602 126.715 119.914 0.331 0.000 2.383 184 V HA 0.245 4.360 4.120 -0.008 0.000 0.275 184 V C 0.164 176.461 176.094 0.338 0.000 1.036 184 V CA -0.504 62.001 62.300 0.341 0.000 0.889 184 V CB 1.422 33.447 31.823 0.336 0.000 0.985 184 V HN 0.678 nan 8.190 nan 0.000 0.459 185 E N 3.082 123.437 120.200 0.258 0.000 2.166 185 E HA 0.784 5.130 4.350 -0.008 0.000 0.275 185 E C -0.290 176.456 176.600 0.244 0.000 0.941 185 E CA -0.305 56.211 56.400 0.193 0.000 0.784 185 E CB 2.062 31.835 29.700 0.121 0.000 1.115 185 E HN 0.857 nan 8.360 nan 0.000 0.399 186 A N 3.156 126.129 122.820 0.255 0.000 2.569 186 A HA 0.745 5.061 4.320 -0.008 0.000 0.290 186 A C -1.348 176.423 177.584 0.311 0.000 1.136 186 A CA -0.720 51.501 52.037 0.306 0.000 0.710 186 A CB 1.784 21.050 19.000 0.444 0.000 1.303 186 A HN 0.704 nan 8.150 nan 0.000 0.413 187 E N 0.558 120.926 120.200 0.279 0.000 2.378 187 E HA 0.305 4.651 4.350 -0.008 0.000 0.283 187 E C -1.893 174.833 176.600 0.210 0.000 0.979 187 E CA -0.713 55.831 56.400 0.240 0.000 0.795 187 E CB 1.540 31.306 29.700 0.111 0.000 1.221 187 E HN 0.520 nan 8.360 nan 0.000 0.428 188 D N 4.173 124.705 120.400 0.220 0.000 2.343 188 D HA 0.091 4.726 4.640 -0.008 0.000 0.255 188 D C 1.332 177.688 176.300 0.094 0.000 1.187 188 D CA -0.284 53.826 54.000 0.183 0.000 0.875 188 D CB 0.906 41.819 40.800 0.188 0.000 1.136 188 D HN 0.652 nan 8.370 nan 0.000 0.469 189 I N 0.978 121.590 120.570 0.070 0.000 2.756 189 I HA -0.111 4.054 4.170 -0.008 0.000 0.262 189 I C 0.563 176.703 176.117 0.038 0.000 1.225 189 I CA 0.707 62.032 61.300 0.042 0.000 1.472 189 I CB 0.097 38.109 38.000 0.021 0.000 1.094 189 I HN 0.130 nan 8.210 nan 0.000 0.454 190 D N 1.311 121.737 120.400 0.045 0.000 2.652 190 D HA -0.063 4.572 4.640 -0.008 0.000 0.261 190 D C 2.223 178.540 176.300 0.029 0.000 1.024 190 D CA 1.880 55.902 54.000 0.037 0.000 0.958 190 D CB -0.291 40.534 40.800 0.041 0.000 1.113 190 D HN 0.450 nan 8.370 nan 0.000 0.471 191 T N -1.819 112.753 114.554 0.031 0.000 3.129 191 T HA 0.282 4.628 4.350 -0.008 0.000 0.251 191 T C 1.689 176.388 174.700 -0.002 0.000 1.117 191 T CA 0.862 62.970 62.100 0.013 0.000 1.034 191 T CB 0.064 68.938 68.868 0.010 0.000 0.968 191 T HN 0.252 nan 8.240 nan 0.000 0.526 192 G N 1.803 110.608 108.800 0.008 0.000 2.216 192 G HA2 -0.389 3.566 3.960 -0.008 0.000 0.269 192 G HA3 -0.389 3.566 3.960 -0.008 0.000 0.269 192 G C 0.088 174.964 174.900 -0.040 0.000 0.981 192 G CA 0.759 45.856 45.100 -0.005 0.000 0.658 192 G HN 0.928 nan 8.290 nan 0.000 0.539 193 K N 0.905 121.263 120.400 -0.069 0.000 2.484 193 K HA 0.256 4.572 4.320 -0.008 0.000 0.280 193 K C 0.548 176.969 176.600 -0.298 0.000 1.013 193 K CA 0.194 56.361 56.287 -0.200 0.000 1.029 193 K CB 0.258 32.603 32.500 -0.258 0.000 0.902 193 K HN 0.235 nan 8.250 nan 0.000 0.481 194 K N 3.396 123.584 120.400 -0.352 0.000 2.098 194 K HA 0.278 4.593 4.320 -0.008 0.000 0.258 194 K C -0.974 175.308 176.600 -0.530 0.000 0.973 194 K CA -0.610 55.516 56.287 -0.268 0.000 0.898 194 K CB 1.026 33.431 32.500 -0.159 0.000 1.057 194 K HN 0.458 nan 8.250 nan 0.000 0.447 195 Y N -0.936 119.198 120.300 -0.276 0.000 2.609 195 Y HA 0.365 4.911 4.550 -0.008 0.000 0.342 195 Y C -0.101 175.392 175.900 -0.678 0.000 1.058 195 Y CA -0.865 56.862 58.100 -0.622 0.000 1.055 195 Y CB 2.591 40.389 38.460 -1.103 0.000 1.292 195 Y HN 0.495 nan 8.280 nan 0.000 0.476 196 S N 1.264 116.524 115.700 -0.733 0.000 2.566 196 S HA 0.632 5.097 4.470 -0.008 0.000 0.273 196 S C -2.123 172.202 174.600 -0.460 0.000 1.157 196 S CA -0.571 57.379 58.200 -0.417 0.000 0.938 196 S CB 0.698 63.798 63.200 -0.168 0.000 1.087 196 S HN 0.603 nan 8.310 nan 0.000 0.474 197 W N 2.022 123.385 121.300 0.104 0.000 3.029 197 W HA 0.472 5.127 4.660 -0.008 0.000 0.339 197 W C -0.531 176.050 176.519 0.104 0.000 1.198 197 W CA -0.679 56.719 57.345 0.089 0.000 1.148 197 W CB 1.845 31.343 29.460 0.063 0.000 1.451 197 W HN 0.548 nan 8.180 nan 0.000 0.564 198 Q N 0.715 120.726 119.800 0.352 0.000 2.309 198 Q HA 0.730 5.065 4.340 -0.008 0.000 0.264 198 Q C -0.626 175.532 176.000 0.263 0.000 1.008 198 Q CA -0.321 55.640 55.803 0.264 0.000 0.853 198 Q CB 2.382 31.230 28.738 0.184 0.000 1.314 198 Q HN 0.448 nan 8.270 nan 0.000 0.448 199 A N 1.539 124.529 122.820 0.284 0.000 2.587 199 A HA 0.466 4.781 4.320 -0.008 0.000 0.293 199 A C -0.435 177.340 177.584 0.319 0.000 1.087 199 A CA -0.726 51.467 52.037 0.260 0.000 0.692 199 A CB 1.325 20.446 19.000 0.201 0.000 1.291 199 A HN 0.870 nan 8.150 nan 0.000 0.407 200 R N 0.271 120.945 120.500 0.290 0.000 2.313 200 R HA 0.296 4.631 4.340 -0.008 0.000 0.199 200 R C 0.651 177.161 176.300 0.349 0.000 0.958 200 R CA 0.774 57.030 56.100 0.261 0.000 1.047 200 R CB 0.379 30.803 30.300 0.206 0.000 0.955 200 R HN 0.846 nan 8.270 nan 0.000 0.481 201 G N 0.618 109.696 108.800 0.464 0.000 2.667 201 G HA2 0.465 4.420 3.960 -0.008 0.000 0.294 201 G HA3 0.465 4.420 3.960 -0.008 0.000 0.294 201 G C -2.336 172.594 174.900 0.050 0.000 1.467 201 G CA -0.609 44.708 45.100 0.362 0.000 0.852 201 G HN -0.015 nan 8.290 nan 0.000 0.521 202 L N 1.395 122.487 121.223 -0.220 0.000 2.476 202 L HA 0.720 5.055 4.340 -0.008 0.000 0.269 202 L C -0.982 175.699 176.870 -0.314 0.000 0.965 202 L CA -0.699 53.818 54.840 -0.537 0.000 0.845 202 L CB 2.220 43.421 42.059 -1.430 0.000 1.259 202 L HN 0.435 nan 8.230 nan 0.000 0.403 203 V N 4.259 124.021 119.914 -0.253 0.000 2.370 203 V HA 0.447 4.563 4.120 -0.008 0.000 0.279 203 V C -0.118 175.824 176.094 -0.253 0.000 1.029 203 V CA -0.625 61.562 62.300 -0.190 0.000 0.870 203 V CB 1.391 33.131 31.823 -0.138 0.000 0.984 203 V HN 0.768 nan 8.190 nan 0.000 0.451 204 N N 4.330 122.902 118.700 -0.214 0.000 2.645 204 N HA 0.424 5.159 4.740 -0.008 0.000 0.233 204 N C 0.002 175.398 175.510 -0.190 0.000 1.058 204 N CA -0.249 52.657 53.050 -0.238 0.000 0.942 204 N CB 1.310 39.682 38.487 -0.192 0.000 1.210 204 N HN 0.774 nan 8.380 nan 0.000 0.512 205 A N 2.591 125.283 122.820 -0.214 0.000 3.041 205 A HA 0.186 4.501 4.320 -0.008 0.000 0.307 205 A C 0.955 178.447 177.584 -0.153 0.000 1.116 205 A CA -0.455 51.480 52.037 -0.170 0.000 1.001 205 A CB -0.674 18.235 19.000 -0.152 0.000 1.112 205 A HN 0.552 nan 8.150 nan 0.000 0.556 206 T N -3.471 111.004 114.554 -0.132 0.000 3.163 206 T HA 0.436 4.781 4.350 -0.008 0.000 0.252 206 T C 1.395 176.191 174.700 0.160 0.000 1.056 206 T CA 0.904 62.977 62.100 -0.045 0.000 0.947 206 T CB -0.281 68.532 68.868 -0.091 0.000 1.016 206 T HN 1.671 nan 8.240 nan 0.000 0.554 207 G N 3.096 111.927 108.800 0.050 0.000 2.660 207 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.321 207 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.321 207 G C -1.180 173.746 174.900 0.045 0.000 1.246 207 G CA 0.343 45.475 45.100 0.053 0.000 1.000 207 G HN 0.439 nan 8.290 nan 0.000 0.550 208 P HA -0.022 nan 4.420 nan 0.000 0.228 208 P C 1.060 178.219 177.300 -0.236 0.000 1.151 208 P CA 1.633 64.592 63.100 -0.234 0.000 0.770 208 P CB -0.082 31.290 31.700 -0.547 0.000 0.786 209 W N -0.573 120.736 121.300 0.015 0.000 3.290 209 W HA 0.128 4.783 4.660 -0.008 0.000 0.287 209 W C 1.838 178.405 176.519 0.079 0.000 1.288 209 W CA -0.221 57.153 57.345 0.049 0.000 1.725 209 W CB -0.282 29.192 29.460 0.023 0.000 1.103 209 W HN -0.150 nan 8.180 nan 0.000 0.670 210 V N 1.697 121.733 119.914 0.203 0.000 2.332 210 V HA -0.327 3.788 4.120 -0.008 0.000 0.248 210 V C 2.347 178.662 176.094 0.368 0.000 1.055 210 V CA 2.678 65.065 62.300 0.146 0.000 1.038 210 V CB -0.171 31.533 31.823 -0.199 0.000 0.651 210 V HN 0.123 nan 8.190 nan 0.000 0.450 211 K N 0.046 120.649 120.400 0.337 0.000 2.098 211 K HA -0.196 4.120 4.320 -0.008 0.000 0.203 211 K C 2.216 179.002 176.600 0.310 0.000 1.051 211 K CA 1.478 57.986 56.287 0.368 0.000 0.957 211 K CB -0.337 32.315 32.500 0.254 0.000 0.738 211 K HN 0.632 nan 8.250 nan 0.000 0.447 212 Q N 0.146 120.100 119.800 0.256 0.000 2.226 212 Q HA -0.179 4.156 4.340 -0.008 0.000 0.204 212 Q C 1.714 177.849 176.000 0.226 0.000 0.975 212 Q CA 1.622 57.559 55.803 0.223 0.000 0.866 212 Q CB -0.745 28.123 28.738 0.216 0.000 0.915 212 Q HN 0.401 nan 8.270 nan 0.000 0.440 213 F N 0.063 120.105 119.950 0.153 0.000 2.113 213 F HA -0.007 4.515 4.527 -0.008 0.000 0.297 213 F C 1.401 177.199 175.800 -0.004 0.000 1.103 213 F CA 0.888 58.912 58.000 0.040 0.000 1.248 213 F CB -0.319 38.662 39.000 -0.032 0.000 0.999 213 F HN 0.090 nan 8.300 nan 0.000 0.475 214 F N 1.152 121.107 119.950 0.009 0.000 2.063 214 F HA -0.308 4.215 4.527 -0.008 0.000 0.298 214 F C 2.454 178.159 175.800 -0.158 0.000 1.109 214 F CA 2.153 60.122 58.000 -0.053 0.000 1.212 214 F CB -0.827 38.214 39.000 0.070 0.000 0.973 214 F HN -0.009 nan 8.300 nan 0.000 0.480 215 D N -0.215 120.242 120.400 0.095 0.000 2.097 215 D HA -0.143 4.492 4.640 -0.008 0.000 0.195 215 D C 1.734 177.848 176.300 -0.309 0.000 0.989 215 D CA 1.711 55.676 54.000 -0.058 0.000 0.827 215 D CB -0.421 40.384 40.800 0.009 0.000 0.966 215 D HN 0.297 nan 8.370 nan 0.000 0.456 216 D N -0.893 119.335 120.400 -0.286 0.000 2.324 216 D HA 0.067 4.702 4.640 -0.008 0.000 0.212 216 D C 2.050 178.092 176.300 -0.430 0.000 0.984 216 D CA 0.803 54.603 54.000 -0.334 0.000 0.885 216 D CB -0.261 40.482 40.800 -0.096 0.000 0.996 216 D HN 0.226 nan 8.370 nan 0.000 0.505 217 G N -0.106 108.323 108.800 -0.619 0.000 2.545 217 G HA2 -0.009 3.946 3.960 -0.008 0.000 0.212 217 G HA3 -0.009 3.946 3.960 -0.008 0.000 0.212 217 G C 1.378 175.908 174.900 -0.618 0.000 1.144 217 G CA 0.063 44.664 45.100 -0.831 0.000 0.813 217 G HN 0.124 nan 8.290 nan 0.000 0.531 218 M N -0.711 118.536 119.600 -0.588 0.000 2.308 218 M HA 0.250 4.725 4.480 -0.008 0.000 0.269 218 M C 0.333 176.661 176.300 0.047 0.000 1.040 218 M CA -0.194 54.985 55.300 -0.202 0.000 1.024 218 M CB 0.394 32.852 32.600 -0.236 0.000 1.465 218 M HN 0.254 nan 8.290 nan 0.000 0.517 219 H N 0.623 119.674 119.070 -0.032 0.000 2.636 219 H HA -0.130 4.421 4.556 -0.008 0.000 0.312 219 H C -0.727 174.654 175.328 0.088 0.000 1.106 219 H CA 0.570 56.637 56.048 0.031 0.000 1.139 219 H CB -1.903 27.870 29.762 0.019 0.000 1.423 219 H HN 0.336 nan 8.280 nan 0.000 0.407 220 L N 0.595 121.936 121.223 0.197 0.000 2.319 220 L HA 0.537 4.872 4.340 -0.008 0.000 0.267 220 L C -1.874 175.156 176.870 0.267 0.000 1.011 220 L CA -2.100 52.904 54.840 0.273 0.000 0.818 220 L CB 1.846 44.147 42.059 0.402 0.000 1.316 220 L HN -0.078 nan 8.230 nan 0.000 0.432 221 P HA 0.092 nan 4.420 nan 0.000 0.285 221 P C -0.770 176.311 177.300 -0.365 0.000 1.259 221 P CA -0.349 62.719 63.100 -0.052 0.000 0.794 221 P CB 1.602 33.252 31.700 -0.083 0.000 0.940 222 S N 3.706 119.058 115.700 -0.580 0.000 2.531 222 S HA 0.186 4.652 4.470 -0.008 0.000 0.279 222 S C -0.925 173.265 174.600 -0.684 0.000 1.305 222 S CA -1.246 56.337 58.200 -1.028 0.000 1.058 222 S CB -0.158 62.757 63.200 -0.475 0.000 0.899 222 S HN 0.338 nan 8.310 nan 0.000 0.493 223 P HA 0.028 nan 4.420 nan 0.000 0.226 223 P C -0.704 175.859 177.300 -1.228 0.000 1.153 223 P CA 0.997 63.580 63.100 -0.862 0.000 0.777 223 P CB 0.017 31.239 31.700 -0.796 0.000 0.794 224 Y N -1.023 118.856 120.300 -0.701 0.000 2.553 224 Y HA 0.577 5.122 4.550 -0.008 0.000 0.347 224 Y C 1.139 176.857 175.900 -0.304 0.000 1.019 224 Y CA -1.188 56.548 58.100 -0.607 0.000 1.032 224 Y CB 0.993 38.870 38.460 -0.973 0.000 1.284 224 Y HN -0.221 nan 8.280 nan 0.000 0.466 225 G N 1.135 109.936 108.800 0.001 0.000 2.569 225 G HA2 0.406 4.362 3.960 -0.008 0.000 0.249 225 G HA3 0.406 4.362 3.960 -0.008 0.000 0.249 225 G C -1.255 173.729 174.900 0.139 0.000 1.216 225 G CA -0.105 45.028 45.100 0.054 0.000 0.845 225 G HN 0.445 nan 8.290 nan 0.000 0.568 226 I N 0.442 121.099 120.570 0.144 0.000 2.433 226 I HA 0.390 4.556 4.170 -0.008 0.000 0.292 226 I C -0.173 175.979 176.117 0.057 0.000 1.001 226 I CA -1.000 60.384 61.300 0.140 0.000 1.119 226 I CB 1.601 39.702 38.000 0.168 0.000 1.289 226 I HN 0.277 nan 8.210 nan 0.000 0.438 227 R N 7.576 128.096 120.500 0.033 0.000 2.254 227 R HA 0.475 4.811 4.340 -0.008 0.000 0.318 227 R C -1.137 175.164 176.300 0.002 0.000 1.031 227 R CA -0.614 55.490 56.100 0.007 0.000 0.905 227 R CB 0.803 31.096 30.300 -0.010 0.000 1.050 227 R HN 0.560 nan 8.270 nan 0.000 0.456 228 L N 5.078 126.307 121.223 0.009 0.000 2.255 228 L HA 0.403 4.738 4.340 -0.008 0.000 0.289 228 L C 0.034 176.915 176.870 0.019 0.000 1.046 228 L CA -0.468 54.376 54.840 0.006 0.000 0.816 228 L CB 0.833 42.930 42.059 0.062 0.000 1.197 228 L HN 0.297 nan 8.230 nan 0.000 0.427 229 I N 4.259 124.811 120.570 -0.030 0.000 2.371 229 I HA 0.194 4.359 4.170 -0.008 0.000 0.282 229 I C 0.356 176.421 176.117 -0.086 0.000 1.031 229 I CA -0.522 60.755 61.300 -0.038 0.000 1.180 229 I CB 1.301 39.275 38.000 -0.043 0.000 1.336 229 I HN 0.628 nan 8.210 nan 0.000 0.467 230 K N 4.695 125.033 120.400 -0.104 0.000 2.414 230 K HA 0.424 4.739 4.320 -0.008 0.000 0.272 230 K C 0.049 176.553 176.600 -0.159 0.000 0.993 230 K CA 0.048 56.219 56.287 -0.192 0.000 0.964 230 K CB 0.851 33.217 32.500 -0.223 0.000 0.925 230 K HN 0.790 nan 8.250 nan 0.000 0.487 231 G N 1.331 110.028 108.800 -0.172 0.000 2.682 231 G HA2 0.479 4.434 3.960 -0.008 0.000 0.300 231 G HA3 0.479 4.434 3.960 -0.008 0.000 0.300 231 G C -1.545 173.215 174.900 -0.233 0.000 1.391 231 G CA -0.707 44.275 45.100 -0.197 0.000 0.990 231 G HN 0.552 nan 8.290 nan 0.000 0.501 232 S N -0.220 115.273 115.700 -0.346 0.000 2.599 232 S HA 0.771 5.236 4.470 -0.008 0.000 0.294 232 S C -1.185 173.041 174.600 -0.623 0.000 1.094 232 S CA -0.630 57.336 58.200 -0.389 0.000 0.931 232 S CB 1.719 64.734 63.200 -0.308 0.000 1.093 232 S HN 0.692 nan 8.310 nan 0.000 0.488 233 H N 0.436 119.064 119.070 -0.737 0.000 2.821 233 H HA 0.678 5.229 4.556 -0.008 0.000 0.373 233 H C -0.359 174.618 175.328 -0.584 0.000 1.165 233 H CA -0.773 54.846 56.048 -0.714 0.000 1.154 233 H CB 1.161 30.208 29.762 -1.191 0.000 1.765 233 H HN 0.624 nan 8.280 nan 0.000 0.549 234 I N -0.851 119.571 120.570 -0.247 0.000 2.693 234 I HA 0.768 4.933 4.170 -0.008 0.000 0.303 234 I C -1.122 174.934 176.117 -0.103 0.000 1.025 234 I CA -1.199 59.986 61.300 -0.192 0.000 1.086 234 I CB 2.021 39.936 38.000 -0.142 0.000 1.268 234 I HN 0.196 nan 8.210 nan 0.000 0.440 235 V N 5.135 125.029 119.914 -0.034 0.000 2.540 235 V HA 0.603 4.718 4.120 -0.008 0.000 0.302 235 V C 0.112 176.254 176.094 0.079 0.000 1.035 235 V CA -0.511 61.834 62.300 0.075 0.000 0.873 235 V CB 1.688 33.634 31.823 0.205 0.000 0.992 235 V HN 0.721 nan 8.190 nan 0.000 0.428 236 V N 2.986 122.961 119.914 0.103 0.000 3.126 236 V HA 0.799 4.914 4.120 -0.008 0.000 0.314 236 V C -2.768 173.470 176.094 0.240 0.000 1.138 236 V CA -2.975 59.382 62.300 0.094 0.000 1.034 236 V CB 1.998 33.785 31.823 -0.061 0.000 1.075 236 V HN 0.637 nan 8.190 nan 0.000 0.442 237 P HA 0.144 nan 4.420 nan 0.000 0.267 237 P C -0.210 177.118 177.300 0.046 0.000 1.200 237 P CA -0.140 63.053 63.100 0.156 0.000 0.772 237 P CB 0.231 31.968 31.700 0.061 0.000 0.855 238 R N 1.369 121.863 120.500 -0.011 0.000 2.695 238 R HA -0.090 4.245 4.340 -0.008 0.000 0.304 238 R C 1.395 177.628 176.300 -0.112 0.000 0.836 238 R CA 0.244 56.299 56.100 -0.075 0.000 1.135 238 R CB -0.136 30.110 30.300 -0.089 0.000 0.882 238 R HN 0.392 nan 8.270 nan 0.000 0.413 239 V N 0.849 120.631 119.914 -0.220 0.000 2.809 239 V HA -0.070 4.045 4.120 -0.008 0.000 0.256 239 V C 0.468 176.539 176.094 -0.039 0.000 1.080 239 V CA 1.328 63.520 62.300 -0.182 0.000 1.102 239 V CB -0.880 30.784 31.823 -0.265 0.000 0.705 239 V HN 0.969 nan 8.190 nan 0.000 0.475 240 H N -4.268 114.826 119.070 0.040 0.000 2.932 240 H HA 0.513 5.064 4.556 -0.008 0.000 0.307 240 H C 0.157 175.525 175.328 0.066 0.000 1.391 240 H CA -0.048 56.042 56.048 0.071 0.000 1.130 240 H CB 0.775 30.607 29.762 0.118 0.000 1.836 240 H HN -0.250 nan 8.280 nan 0.000 0.522 241 T N 0.138 114.876 114.554 0.308 0.000 3.107 241 T HA 0.086 4.431 4.350 -0.008 0.000 0.249 241 T C 0.224 175.066 174.700 0.238 0.000 1.096 241 T CA 0.234 62.453 62.100 0.199 0.000 1.012 241 T CB -0.203 68.736 68.868 0.118 0.000 0.977 241 T HN 0.408 nan 8.240 nan 0.000 0.527 242 Q N 0.834 120.884 119.800 0.417 0.000 2.394 242 Q HA 0.231 4.566 4.340 -0.008 0.000 0.248 242 Q C 0.953 177.095 176.000 0.236 0.000 0.992 242 Q CA 0.096 56.050 55.803 0.251 0.000 0.888 242 Q CB 0.912 29.721 28.738 0.119 0.000 1.257 242 Q HN 0.134 nan 8.270 nan 0.000 0.462 243 K N 0.848 121.321 120.400 0.122 0.000 2.366 243 K HA -0.071 4.244 4.320 -0.008 0.000 0.198 243 K C -0.028 176.603 176.600 0.051 0.000 1.044 243 K CA 0.542 56.872 56.287 0.071 0.000 0.973 243 K CB 0.388 32.906 32.500 0.029 0.000 0.767 243 K HN 0.452 nan 8.250 nan 0.000 0.475 244 Q N 0.236 120.066 119.800 0.051 0.000 2.327 244 Q HA 0.280 4.615 4.340 -0.008 0.000 0.254 244 Q C -0.595 175.372 176.000 -0.054 0.000 0.952 244 Q CA -0.253 55.500 55.803 -0.084 0.000 0.884 244 Q CB 1.473 30.100 28.738 -0.185 0.000 1.224 244 Q HN 0.193 nan 8.270 nan 0.000 0.422 245 A N 2.134 124.771 122.820 -0.305 0.000 2.304 245 A HA 0.502 4.817 4.320 -0.008 0.000 0.271 245 A C -1.195 176.317 177.584 -0.119 0.000 1.091 245 A CA -0.178 51.743 52.037 -0.193 0.000 0.812 245 A CB 0.358 19.000 19.000 -0.597 0.000 1.056 245 A HN 0.649 nan 8.150 nan 0.000 0.489 246 Y N -0.344 120.113 120.300 0.262 0.000 2.429 246 Y HA 0.551 5.096 4.550 -0.008 0.000 0.342 246 Y C 0.059 176.194 175.900 0.392 0.000 1.004 246 Y CA -0.444 57.852 58.100 0.326 0.000 1.075 246 Y CB 1.942 40.652 38.460 0.417 0.000 1.214 246 Y HN 0.616 nan 8.280 nan 0.000 0.455 247 I N 5.130 125.968 120.570 0.447 0.000 2.382 247 I HA 0.468 4.633 4.170 -0.008 0.000 0.285 247 I C -1.770 174.386 176.117 0.064 0.000 1.007 247 I CA -0.550 60.895 61.300 0.242 0.000 1.142 247 I CB 0.387 38.547 38.000 0.268 0.000 1.289 247 I HN 0.493 nan 8.210 nan 0.000 0.453 248 L N 7.069 128.234 121.223 -0.095 0.000 2.295 248 L HA 0.474 4.809 4.340 -0.008 0.000 0.285 248 L C -0.157 176.592 176.870 -0.201 0.000 1.035 248 L CA -0.629 54.047 54.840 -0.275 0.000 0.806 248 L CB 1.393 43.140 42.059 -0.519 0.000 1.214 248 L HN 0.559 nan 8.230 nan 0.000 0.426 249 Q N 2.599 122.332 119.800 -0.111 0.000 2.294 249 Q HA 0.229 4.565 4.340 -0.008 0.000 0.257 249 Q C -0.647 175.348 176.000 -0.008 0.000 0.955 249 Q CA -0.405 55.362 55.803 -0.060 0.000 0.936 249 Q CB 1.459 30.174 28.738 -0.038 0.000 1.188 249 Q HN 0.420 nan 8.270 nan 0.000 0.420 250 N N 1.053 119.727 118.700 -0.045 0.000 2.477 250 N HA 0.062 4.797 4.740 -0.008 0.000 0.284 250 N C 0.567 176.054 175.510 -0.040 0.000 1.182 250 N CA -0.359 52.669 53.050 -0.037 0.000 0.949 250 N CB 1.122 39.562 38.487 -0.078 0.000 1.204 250 N HN 0.391 nan 8.380 nan 0.000 0.526 251 E N -0.061 120.124 120.200 -0.025 0.000 2.204 251 E HA -0.170 4.175 4.350 -0.008 0.000 0.195 251 E C 0.323 176.924 176.600 0.001 0.000 0.990 251 E CA 1.007 57.403 56.400 -0.007 0.000 0.821 251 E CB -0.154 29.561 29.700 0.026 0.000 0.750 251 E HN 0.668 nan 8.360 nan 0.000 0.477 252 D N -0.107 120.311 120.400 0.030 0.000 2.328 252 D HA -0.059 4.577 4.640 -0.008 0.000 0.226 252 D C 0.401 176.714 176.300 0.022 0.000 1.066 252 D CA 0.059 54.088 54.000 0.049 0.000 0.861 252 D CB 0.256 41.129 40.800 0.122 0.000 0.912 252 D HN -0.174 nan 8.370 nan 0.000 0.521 253 K N -0.676 119.715 120.400 -0.014 0.000 3.553 253 K HA -0.167 4.148 4.320 -0.008 0.000 0.303 253 K C 0.031 176.613 176.600 -0.030 0.000 1.327 253 K CA 0.442 56.704 56.287 -0.042 0.000 0.983 253 K CB -1.768 30.704 32.500 -0.046 0.000 1.275 253 K HN 0.427 nan 8.250 nan 0.000 0.453 254 R N 0.560 121.065 120.500 0.007 0.000 2.560 254 R HA 0.442 4.777 4.340 -0.008 0.000 0.270 254 R C 0.823 177.089 176.300 -0.058 0.000 1.074 254 R CA -0.556 55.546 56.100 0.003 0.000 1.140 254 R CB 0.345 30.689 30.300 0.074 0.000 1.073 254 R HN 0.132 nan 8.270 nan 0.000 0.527 255 I N -2.022 118.471 120.570 -0.128 0.000 2.525 255 I HA 0.503 4.668 4.170 -0.008 0.000 0.301 255 I C -0.534 175.399 176.117 -0.307 0.000 0.992 255 I CA -0.781 60.374 61.300 -0.242 0.000 1.162 255 I CB 1.797 39.597 38.000 -0.334 0.000 1.332 255 I HN 0.100 nan 8.210 nan 0.000 0.458 256 V N 5.080 124.805 119.914 -0.316 0.000 2.638 256 V HA 0.478 4.594 4.120 -0.008 0.000 0.306 256 V C -0.532 175.439 176.094 -0.205 0.000 1.052 256 V CA -0.381 61.781 62.300 -0.229 0.000 0.885 256 V CB 1.502 33.291 31.823 -0.057 0.000 0.999 256 V HN 0.592 nan 8.190 nan 0.000 0.424 257 F N 3.175 123.199 119.950 0.123 0.000 2.375 257 F HA 0.629 5.151 4.527 -0.008 0.000 0.333 257 F C 0.256 176.166 175.800 0.183 0.000 1.104 257 F CA -0.711 57.407 58.000 0.197 0.000 1.149 257 F CB 1.448 40.587 39.000 0.231 0.000 1.190 257 F HN 0.149 nan 8.300 nan 0.000 0.533 258 V N 4.446 124.631 119.914 0.452 0.000 2.380 258 V HA 0.417 4.532 4.120 -0.008 0.000 0.286 258 V C -0.403 175.876 176.094 0.309 0.000 1.015 258 V CA -0.581 61.900 62.300 0.302 0.000 0.834 258 V CB 1.211 33.190 31.823 0.260 0.000 1.009 258 V HN 0.538 nan 8.190 nan 0.000 0.428 259 I N 6.928 127.632 120.570 0.224 0.000 2.436 259 I HA 0.456 4.621 4.170 -0.008 0.000 0.289 259 I C -2.474 173.738 176.117 0.158 0.000 1.010 259 I CA -2.207 59.199 61.300 0.177 0.000 1.098 259 I CB 2.885 41.008 38.000 0.206 0.000 1.266 259 I HN 0.380 nan 8.210 nan 0.000 0.434 260 P HA -0.020 nan 4.420 nan 0.000 0.268 260 P C -1.322 176.089 177.300 0.185 0.000 1.204 260 P CA 0.065 63.234 63.100 0.114 0.000 0.768 260 P CB 0.369 32.109 31.700 0.066 0.000 0.842 261 W N 5.769 127.083 121.300 0.023 0.000 2.715 261 W HA 0.398 5.053 4.660 -0.007 0.000 0.331 261 W C -0.036 176.561 176.519 0.129 0.000 1.031 261 W CA -0.947 56.429 57.345 0.051 0.000 1.237 261 W CB 0.722 30.310 29.460 0.212 0.000 1.378 261 W HN 0.353 nan 8.180 nan 0.000 0.454 262 M N 6.354 125.836 119.600 -0.197 0.000 2.393 262 M HA -0.371 4.105 4.480 -0.008 0.000 0.201 262 M C 0.447 176.698 176.300 -0.081 0.000 0.403 262 M CA 1.719 56.897 55.300 -0.203 0.000 0.471 262 M CB -0.994 31.398 32.600 -0.345 0.000 1.669 262 M HN 0.646 nan 8.290 nan 0.000 0.864 263 D N -1.480 118.867 120.400 -0.088 0.000 2.955 263 D HA -0.229 4.406 4.640 -0.008 0.000 0.205 263 D C 0.633 176.840 176.300 -0.155 0.000 1.104 263 D CA 2.192 56.133 54.000 -0.099 0.000 1.005 263 D CB -0.723 40.016 40.800 -0.101 0.000 1.123 263 D HN 0.807 nan 8.370 nan 0.000 0.407 264 E N -1.327 118.695 120.200 -0.296 0.000 2.572 264 E HA 0.207 4.552 4.350 -0.008 0.000 0.220 264 E C 0.060 176.219 176.600 -0.735 0.000 0.945 264 E CA 0.006 56.045 56.400 -0.602 0.000 1.070 264 E CB 0.732 29.876 29.700 -0.928 0.000 1.090 264 E HN 0.116 nan 8.360 nan 0.000 0.506 265 F N 0.043 120.029 119.950 0.060 0.000 2.620 265 F HA 0.476 4.999 4.527 -0.007 0.000 0.320 265 F C 0.010 175.896 175.800 0.143 0.000 1.069 265 F CA -1.134 56.944 58.000 0.129 0.000 0.953 265 F CB 1.858 41.035 39.000 0.294 0.000 1.322 265 F HN -0.362 nan 8.300 nan 0.000 0.479 266 S N 1.334 117.223 115.700 0.315 0.000 2.503 266 S HA 0.693 5.158 4.470 -0.008 0.000 0.301 266 S C -0.753 173.962 174.600 0.191 0.000 1.087 266 S CA -0.578 57.728 58.200 0.178 0.000 1.042 266 S CB 1.420 64.602 63.200 -0.030 0.000 1.043 266 S HN 0.387 nan 8.310 nan 0.000 0.489 267 I N 2.969 123.630 120.570 0.151 0.000 2.336 267 I HA 0.408 4.573 4.170 -0.008 0.000 0.292 267 I C -0.745 175.426 176.117 0.090 0.000 0.991 267 I CA -0.398 60.938 61.300 0.062 0.000 1.227 267 I CB 0.903 38.882 38.000 -0.034 0.000 1.366 267 I HN 0.453 nan 8.210 nan 0.000 0.466 268 I N 5.709 126.301 120.570 0.038 0.000 2.362 268 I HA 0.699 4.864 4.170 -0.008 0.000 0.289 268 I C 0.319 176.439 176.117 0.004 0.000 0.994 268 I CA -0.217 61.113 61.300 0.050 0.000 1.158 268 I CB 1.699 39.688 38.000 -0.020 0.000 1.315 268 I HN 0.673 nan 8.210 nan 0.000 0.451 269 G N 2.860 111.685 108.800 0.041 0.000 2.632 269 G HA2 0.584 4.539 3.960 -0.008 0.000 0.292 269 G HA3 0.584 4.539 3.960 -0.008 0.000 0.292 269 G C -1.359 173.532 174.900 -0.015 0.000 1.465 269 G CA -0.260 44.695 45.100 -0.242 0.000 0.824 269 G HN 0.491 nan 8.290 nan 0.000 0.509 270 T N -1.502 112.988 114.554 -0.107 0.000 2.590 270 T HA 0.859 5.204 4.350 -0.008 0.000 0.282 270 T C -0.166 174.425 174.700 -0.182 0.000 0.989 270 T CA 0.511 62.393 62.100 -0.363 0.000 1.091 270 T CB 1.422 69.940 68.868 -0.584 0.000 1.460 270 T HN 1.417 nan 8.240 nan 0.000 0.499 271 T N -0.559 113.847 114.554 -0.248 0.000 2.907 271 T HA 0.705 5.050 4.350 -0.008 0.000 0.290 271 T C -1.664 172.911 174.700 -0.208 0.000 1.066 271 T CA -0.787 61.148 62.100 -0.275 0.000 1.012 271 T CB 1.782 70.449 68.868 -0.334 0.000 1.184 271 T HN 0.432 nan 8.240 nan 0.000 0.522 272 D N 1.314 121.581 120.400 -0.222 0.000 2.346 272 D HA 0.461 5.096 4.640 -0.008 0.000 0.255 272 D C -1.107 175.105 176.300 -0.147 0.000 1.276 272 D CA -0.137 53.775 54.000 -0.146 0.000 0.941 272 D CB 1.803 42.538 40.800 -0.108 0.000 1.199 272 D HN 0.425 nan 8.370 nan 0.000 0.537 273 V N 1.771 121.613 119.914 -0.119 0.000 2.444 273 V HA 0.215 4.330 4.120 -0.008 0.000 0.294 273 V C 0.373 176.452 176.094 -0.024 0.000 1.022 273 V CA -0.963 61.285 62.300 -0.086 0.000 0.850 273 V CB 2.125 33.898 31.823 -0.084 0.000 0.992 273 V HN 0.308 nan 8.190 nan 0.000 0.426 274 E N 3.226 123.414 120.200 -0.020 0.000 2.442 274 E HA 0.178 4.523 4.350 -0.008 0.000 0.262 274 E C -1.366 175.273 176.600 0.064 0.000 1.004 274 E CA 0.373 56.776 56.400 0.006 0.000 0.928 274 E CB 0.493 30.179 29.700 -0.022 0.000 0.937 274 E HN 0.613 nan 8.360 nan 0.000 0.446 275 Y N 2.949 123.201 120.300 -0.079 0.000 2.492 275 Y HA 0.452 4.997 4.550 -0.008 0.000 0.346 275 Y C -1.354 174.498 175.900 -0.079 0.000 0.997 275 Y CA -0.931 57.120 58.100 -0.083 0.000 1.025 275 Y CB 1.355 39.757 38.460 -0.097 0.000 1.263 275 Y HN 0.349 nan 8.280 nan 0.000 0.454 276 K N 4.100 124.109 120.400 -0.650 0.000 2.468 276 K HA 0.789 5.104 4.320 -0.008 0.000 0.252 276 K C -0.510 175.715 176.600 -0.625 0.000 0.932 276 K CA -0.294 55.740 56.287 -0.421 0.000 0.794 276 K CB 1.915 34.266 32.500 -0.248 0.000 1.241 276 K HN 1.038 nan 8.250 nan 0.000 0.428 277 G N 1.508 110.119 108.800 -0.314 0.000 2.298 277 G HA2 -0.144 3.811 3.960 -0.008 0.000 0.309 277 G HA3 -0.144 3.811 3.960 -0.008 0.000 0.309 277 G C -1.769 173.123 174.900 -0.013 0.000 1.279 277 G CA -0.743 44.230 45.100 -0.210 0.000 1.042 277 G HN 0.558 nan 8.290 nan 0.000 0.480 278 D N 0.801 121.248 120.400 0.078 0.000 2.317 278 D HA 0.528 5.163 4.640 -0.008 0.000 0.252 278 D C -0.858 175.547 176.300 0.174 0.000 1.174 278 D CA -1.992 52.089 54.000 0.134 0.000 0.866 278 D CB 1.469 42.358 40.800 0.148 0.000 1.127 278 D HN 0.024 nan 8.370 nan 0.000 0.467 279 P HA -0.116 nan 4.420 nan 0.000 0.223 279 P C 0.865 178.126 177.300 -0.066 0.000 1.144 279 P CA 0.938 63.875 63.100 -0.272 0.000 0.783 279 P CB 0.329 31.462 31.700 -0.945 0.000 0.771 280 K N -0.236 120.261 120.400 0.162 0.000 2.262 280 K HA 0.167 4.482 4.320 -0.008 0.000 0.200 280 K C 1.807 178.473 176.600 0.111 0.000 1.049 280 K CA 0.768 57.183 56.287 0.214 0.000 0.979 280 K CB -0.723 31.966 32.500 0.314 0.000 0.773 280 K HN -0.076 nan 8.250 nan 0.000 0.474 281 A N 0.323 123.211 122.820 0.113 0.000 2.238 281 A HA 0.089 4.404 4.320 -0.008 0.000 0.208 281 A C 0.370 177.995 177.584 0.068 0.000 1.177 281 A CA -0.080 52.014 52.037 0.095 0.000 0.804 281 A CB -0.219 18.852 19.000 0.119 0.000 0.823 281 A HN 0.095 nan 8.150 nan 0.000 0.482 282 V N 1.556 121.461 119.914 -0.014 0.000 2.599 282 V HA 0.323 4.439 4.120 -0.008 0.000 0.300 282 V C 0.093 176.126 176.094 -0.102 0.000 1.034 282 V CA 0.695 62.906 62.300 -0.148 0.000 1.115 282 V CB 0.253 31.802 31.823 -0.455 0.000 0.934 282 V HN 0.680 nan 8.190 nan 0.000 0.485 283 K N 5.497 125.851 120.400 -0.078 0.000 2.556 283 K HA 0.512 4.828 4.320 -0.008 0.000 0.274 283 K C -0.730 175.809 176.600 -0.101 0.000 0.966 283 K CA -0.997 55.232 56.287 -0.097 0.000 0.865 283 K CB 1.577 34.035 32.500 -0.071 0.000 1.444 283 K HN 0.546 nan 8.250 nan 0.000 0.433 284 I N 1.826 122.312 120.570 -0.138 0.000 2.815 284 I HA -0.052 4.113 4.170 -0.008 0.000 0.291 284 I C -0.338 175.724 176.117 -0.092 0.000 1.209 284 I CA 0.533 61.749 61.300 -0.140 0.000 1.431 284 I CB 0.579 38.473 38.000 -0.178 0.000 1.351 284 I HN 0.674 nan 8.210 nan 0.000 0.585 285 E N 4.486 124.638 120.200 -0.080 0.000 2.232 285 E HA 0.116 4.461 4.350 -0.008 0.000 0.264 285 E C 0.336 176.906 176.600 -0.050 0.000 0.973 285 E CA -0.555 55.813 56.400 -0.054 0.000 0.849 285 E CB 1.109 30.783 29.700 -0.043 0.000 1.198 285 E HN 0.515 nan 8.360 nan 0.000 0.407 286 E N 0.832 121.011 120.200 -0.034 0.000 2.070 286 E HA -0.218 4.127 4.350 -0.008 0.000 0.197 286 E C 1.742 178.335 176.600 -0.013 0.000 1.004 286 E CA 2.230 58.616 56.400 -0.023 0.000 0.805 286 E CB -0.251 29.440 29.700 -0.015 0.000 0.744 286 E HN 0.495 nan 8.360 nan 0.000 0.451 287 S N -0.436 115.255 115.700 -0.014 0.000 2.453 287 S HA -0.075 4.390 4.470 -0.008 0.000 0.231 287 S C 1.816 176.430 174.600 0.023 0.000 1.005 287 S CA 0.920 59.125 58.200 0.009 0.000 0.949 287 S CB -0.237 62.961 63.200 -0.003 0.000 0.774 287 S HN 0.310 nan 8.310 nan 0.000 0.510 288 E N 1.209 121.391 120.200 -0.029 0.000 2.072 288 E HA 0.007 4.352 4.350 -0.008 0.000 0.190 288 E C 1.950 178.560 176.600 0.016 0.000 0.982 288 E CA 1.206 57.578 56.400 -0.045 0.000 0.803 288 E CB -0.336 29.293 29.700 -0.118 0.000 0.755 288 E HN 0.536 nan 8.360 nan 0.000 0.453 289 I N 1.924 122.484 120.570 -0.017 0.000 2.127 289 I HA -0.313 3.853 4.170 -0.008 0.000 0.241 289 I C 1.999 178.130 176.117 0.023 0.000 1.075 289 I CA 0.969 62.259 61.300 -0.017 0.000 1.334 289 I CB -0.351 37.628 38.000 -0.035 0.000 1.040 289 I HN 0.102 nan 8.210 nan 0.000 0.405 290 N N 0.300 119.023 118.700 0.038 0.000 2.104 290 N HA -0.266 4.469 4.740 -0.008 0.000 0.190 290 N C 1.802 177.361 175.510 0.081 0.000 1.024 290 N CA 1.550 54.629 53.050 0.048 0.000 0.853 290 N CB -0.798 37.716 38.487 0.045 0.000 1.008 290 N HN 0.429 nan 8.380 nan 0.000 0.424 291 Y N 1.645 121.930 120.300 -0.027 0.000 2.128 291 Y HA -0.113 4.432 4.550 -0.008 0.000 0.284 291 Y C 2.247 178.139 175.900 -0.014 0.000 1.154 291 Y CA 1.460 59.547 58.100 -0.023 0.000 1.149 291 Y CB -0.323 38.113 38.460 -0.040 0.000 0.976 291 Y HN -0.033 nan 8.280 nan 0.000 0.505 292 L N -0.576 120.745 121.223 0.163 0.000 2.056 292 L HA -0.221 4.114 4.340 -0.008 0.000 0.207 292 L C 2.403 179.287 176.870 0.023 0.000 1.078 292 L CA 1.038 55.916 54.840 0.063 0.000 0.749 292 L CB -0.592 41.496 42.059 0.047 0.000 0.901 292 L HN 0.311 nan 8.230 nan 0.000 0.433 293 L N -0.236 121.000 121.223 0.023 0.000 2.093 293 L HA -0.221 4.114 4.340 -0.008 0.000 0.208 293 L C 2.541 179.466 176.870 0.091 0.000 1.085 293 L CA 1.135 56.007 54.840 0.054 0.000 0.755 293 L CB -0.757 41.314 42.059 0.019 0.000 0.904 293 L HN 0.458 nan 8.230 nan 0.000 0.435 294 N N 0.494 119.202 118.700 0.015 0.000 2.018 294 N HA -0.230 4.505 4.740 -0.008 0.000 0.196 294 N C 1.947 177.454 175.510 -0.005 0.000 1.043 294 N CA 2.091 55.133 53.050 -0.014 0.000 0.856 294 N CB -0.130 38.313 38.487 -0.074 0.000 1.042 294 N HN 0.190 nan 8.380 nan 0.000 0.423 295 V N 0.705 120.575 119.914 -0.074 0.000 2.490 295 V HA -0.208 3.907 4.120 -0.008 0.000 0.250 295 V C 2.160 178.350 176.094 0.160 0.000 1.061 295 V CA 1.827 64.127 62.300 0.000 0.000 1.064 295 V CB -0.885 30.853 31.823 -0.142 0.000 0.670 295 V HN 0.452 nan 8.190 nan 0.000 0.461 296 Y N 1.648 121.989 120.300 0.068 0.000 2.097 296 Y HA -0.248 4.297 4.550 -0.008 0.000 0.282 296 Y C 2.440 178.486 175.900 0.243 0.000 1.152 296 Y CA 2.551 60.748 58.100 0.161 0.000 1.136 296 Y CB -0.366 38.101 38.460 0.011 0.000 0.975 296 Y HN 0.353 nan 8.280 nan 0.000 0.498 297 N N -0.688 118.138 118.700 0.211 0.000 2.309 297 N HA -0.120 4.615 4.740 -0.008 0.000 0.182 297 N C 1.697 177.206 175.510 -0.001 0.000 1.018 297 N CA 1.579 54.704 53.050 0.125 0.000 0.876 297 N CB -0.464 38.128 38.487 0.175 0.000 0.972 297 N HN 0.402 nan 8.380 nan 0.000 0.434 298 T N -0.130 114.421 114.554 -0.005 0.000 2.821 298 T HA -0.049 4.297 4.350 -0.008 0.000 0.267 298 T C 1.425 175.990 174.700 -0.225 0.000 1.046 298 T CA 0.938 62.979 62.100 -0.099 0.000 1.139 298 T CB -0.043 68.779 68.868 -0.077 0.000 0.871 298 T HN 0.424 nan 8.240 nan 0.000 0.454 299 H N -1.391 117.547 119.070 -0.221 0.000 2.451 299 H HA 0.215 4.766 4.556 -0.008 0.000 0.294 299 H C 0.038 174.989 175.328 -0.629 0.000 1.028 299 H CA 0.445 56.245 56.048 -0.413 0.000 1.349 299 H CB 0.242 29.721 29.762 -0.472 0.000 1.444 299 H HN 0.293 nan 8.280 nan 0.000 0.538 300 F N 0.945 120.655 119.950 -0.401 0.000 2.458 300 F HA 0.226 4.748 4.527 -0.008 0.000 0.330 300 F C 1.464 177.117 175.800 -0.245 0.000 1.082 300 F CA -0.715 57.027 58.000 -0.429 0.000 0.995 300 F CB 1.822 40.361 39.000 -0.770 0.000 1.170 300 F HN -0.251 nan 8.300 nan 0.000 0.478 301 K N 0.293 120.696 120.400 0.005 0.000 2.062 301 K HA -0.053 4.262 4.320 -0.008 0.000 0.205 301 K C 0.705 177.358 176.600 0.088 0.000 1.051 301 K CA 0.806 57.106 56.287 0.022 0.000 0.941 301 K CB 0.023 32.532 32.500 0.015 0.000 0.719 301 K HN 0.207 nan 8.250 nan 0.000 0.440 302 K N 2.703 123.198 120.400 0.158 0.000 2.363 302 K HA 0.015 4.330 4.320 -0.008 0.000 0.289 302 K C -0.438 176.319 176.600 0.262 0.000 1.063 302 K CA 0.347 56.741 56.287 0.179 0.000 0.967 302 K CB 0.553 33.165 32.500 0.186 0.000 0.987 302 K HN 0.073 nan 8.250 nan 0.000 0.473 303 Q N 3.606 123.519 119.800 0.190 0.000 2.259 303 Q HA 0.314 4.650 4.340 -0.008 0.000 0.246 303 Q C 0.018 176.112 176.000 0.156 0.000 0.920 303 Q CA -0.428 55.500 55.803 0.209 0.000 0.895 303 Q CB 1.287 30.094 28.738 0.116 0.000 1.220 303 Q HN 0.494 nan 8.270 nan 0.000 0.439 304 L N 1.158 122.460 121.223 0.132 0.000 2.334 304 L HA 0.436 4.772 4.340 -0.008 0.000 0.276 304 L C 0.399 177.272 176.870 0.006 0.000 1.014 304 L CA -0.591 54.239 54.840 -0.017 0.000 0.815 304 L CB 1.853 43.784 42.059 -0.214 0.000 1.268 304 L HN 0.703 nan 8.230 nan 0.000 0.428 305 S N 1.540 117.236 115.700 -0.008 0.000 2.747 305 S HA 0.394 4.859 4.470 -0.008 0.000 0.300 305 S C 0.919 175.506 174.600 -0.022 0.000 1.121 305 S CA -0.806 57.391 58.200 -0.005 0.000 0.995 305 S CB 1.492 64.695 63.200 0.005 0.000 1.113 305 S HN 0.767 nan 8.310 nan 0.000 0.547 306 R N 0.121 120.612 120.500 -0.015 0.000 2.159 306 R HA -0.117 4.218 4.340 -0.008 0.000 0.237 306 R C 0.490 176.781 176.300 -0.014 0.000 1.131 306 R CA 1.842 57.931 56.100 -0.020 0.000 0.982 306 R CB -0.876 29.416 30.300 -0.014 0.000 0.868 306 R HN 0.576 nan 8.270 nan 0.000 0.453 307 D N 1.158 121.555 120.400 -0.006 0.000 2.219 307 D HA -0.118 4.518 4.640 -0.008 0.000 0.205 307 D C 1.012 177.315 176.300 0.005 0.000 0.970 307 D CA 1.033 55.035 54.000 0.002 0.000 0.851 307 D CB -0.219 40.584 40.800 0.006 0.000 0.943 307 D HN 0.333 nan 8.370 nan 0.000 0.488 308 D N 0.155 120.552 120.400 -0.005 0.000 2.269 308 D HA -0.005 4.630 4.640 -0.008 0.000 0.208 308 D C 0.840 177.141 176.300 0.002 0.000 0.963 308 D CA 0.079 54.076 54.000 -0.005 0.000 0.864 308 D CB 0.428 41.209 40.800 -0.032 0.000 0.936 308 D HN 0.279 nan 8.370 nan 0.000 0.505 309 I N 1.856 122.422 120.570 -0.008 0.000 2.587 309 I HA -0.109 4.056 4.170 -0.008 0.000 0.284 309 I C 1.744 177.882 176.117 0.036 0.000 1.134 309 I CA -0.203 61.096 61.300 -0.001 0.000 1.410 309 I CB 1.287 39.271 38.000 -0.027 0.000 1.392 309 I HN -0.170 nan 8.210 nan 0.000 0.545 310 V N 4.139 124.093 119.914 0.068 0.000 3.307 310 V HA 0.246 4.362 4.120 -0.008 0.000 0.253 310 V C -0.011 176.194 176.094 0.185 0.000 1.149 310 V CA 0.063 62.418 62.300 0.092 0.000 1.112 310 V CB -0.104 31.762 31.823 0.071 0.000 0.777 310 V HN 0.803 nan 8.190 nan 0.000 0.464 311 W N 0.358 121.620 121.300 -0.064 0.000 3.161 311 W HA 0.626 5.281 4.660 -0.008 0.000 0.314 311 W C -1.206 175.279 176.519 -0.057 0.000 1.245 311 W CA 0.060 57.366 57.345 -0.065 0.000 1.191 311 W CB 1.106 30.538 29.460 -0.047 0.000 1.392 311 W HN 0.215 nan 8.180 nan 0.000 0.568 312 T N 1.183 115.245 114.554 -0.819 0.000 2.868 312 T HA 0.795 5.140 4.350 -0.008 0.000 0.306 312 T C -1.447 172.567 174.700 -1.142 0.000 1.224 312 T CA -0.573 61.065 62.100 -0.769 0.000 1.012 312 T CB 2.075 70.693 68.868 -0.417 0.000 1.221 312 T HN 0.953 nan 8.240 nan 0.000 0.499 313 Y N -1.236 118.494 120.300 -0.949 0.000 2.615 313 Y HA 0.887 5.433 4.550 -0.008 0.000 0.341 313 Y C -0.657 175.013 175.900 -0.383 0.000 1.089 313 Y CA -1.156 56.487 58.100 -0.762 0.000 1.049 313 Y CB 1.532 39.441 38.460 -0.919 0.000 1.296 313 Y HN 0.898 nan 8.280 nan 0.000 0.470 314 S N -0.103 115.521 115.700 -0.128 0.000 2.556 314 S HA 0.895 5.361 4.470 -0.008 0.000 0.271 314 S C -0.902 173.646 174.600 -0.087 0.000 1.135 314 S CA -0.032 58.079 58.200 -0.149 0.000 0.858 314 S CB 1.670 64.752 63.200 -0.196 0.000 1.114 314 S HN 1.606 nan 8.310 nan 0.000 0.468 315 G N 0.528 109.255 108.800 -0.121 0.000 2.677 315 G HA2 0.592 4.548 3.960 -0.008 0.000 0.291 315 G HA3 0.592 4.548 3.960 -0.008 0.000 0.291 315 G C -1.177 173.594 174.900 -0.215 0.000 1.435 315 G CA -0.187 44.836 45.100 -0.129 0.000 0.826 315 G HN 1.414 nan 8.290 nan 0.000 0.491 316 V N -1.079 118.681 119.914 -0.256 0.000 2.370 316 V HA 0.646 4.761 4.120 -0.008 0.000 0.283 316 V C 0.215 176.218 176.094 -0.152 0.000 1.023 316 V CA -1.301 60.841 62.300 -0.263 0.000 0.857 316 V CB 1.010 32.600 31.823 -0.388 0.000 0.985 316 V HN 0.713 nan 8.190 nan 0.000 0.443 317 R N 6.124 126.564 120.500 -0.101 0.000 2.458 317 R HA 0.256 4.591 4.340 -0.008 0.000 0.303 317 R C -2.311 173.956 176.300 -0.056 0.000 1.013 317 R CA -1.089 54.978 56.100 -0.055 0.000 1.026 317 R CB 0.522 30.805 30.300 -0.028 0.000 0.948 317 R HN 0.618 nan 8.270 nan 0.000 0.417 318 P HA 0.115 nan 4.420 nan 0.000 0.251 318 P C -0.729 176.579 177.300 0.013 0.000 1.718 318 P CA 0.009 63.093 63.100 -0.027 0.000 1.119 318 P CB 0.354 32.034 31.700 -0.034 0.000 1.762 319 L N 2.340 123.570 121.223 0.010 0.000 2.325 319 L HA 0.371 4.706 4.340 -0.008 0.000 0.279 319 L C 1.004 177.893 176.870 0.033 0.000 1.054 319 L CA -0.969 53.877 54.840 0.009 0.000 0.804 319 L CB 1.401 43.444 42.059 -0.027 0.000 1.200 319 L HN 0.259 nan 8.230 nan 0.000 0.436 320 C N 2.576 121.889 119.300 0.022 0.000 2.662 320 C HA -0.034 4.421 4.460 -0.008 0.000 0.402 320 C C 0.818 175.777 174.990 -0.050 0.000 1.397 320 C CA -0.534 58.477 59.018 -0.012 0.000 1.575 320 C CB -0.996 26.674 27.740 -0.116 0.000 2.406 320 C HN 0.685 nan 8.230 nan 0.000 0.609 321 D N 4.186 124.575 120.400 -0.017 0.000 2.422 321 D HA -0.020 4.615 4.640 -0.008 0.000 0.263 321 D C 0.995 177.270 176.300 -0.042 0.000 1.334 321 D CA 0.240 54.227 54.000 -0.022 0.000 1.105 321 D CB 0.190 40.993 40.800 0.005 0.000 1.107 321 D HN 0.734 nan 8.370 nan 0.000 0.522 322 D N 2.201 122.561 120.400 -0.066 0.000 2.338 322 D HA -0.088 4.547 4.640 -0.008 0.000 0.239 322 D C 0.237 176.507 176.300 -0.051 0.000 1.095 322 D CA -0.077 53.883 54.000 -0.068 0.000 0.888 322 D CB -0.451 40.294 40.800 -0.091 0.000 0.899 322 D HN 0.548 nan 8.370 nan 0.000 0.525 323 E N -1.408 118.767 120.200 -0.042 0.000 2.791 323 E HA -0.283 4.062 4.350 -0.008 0.000 0.271 323 E C 0.754 177.328 176.600 -0.042 0.000 1.044 323 E CA 0.607 56.986 56.400 -0.036 0.000 0.814 323 E CB -1.657 28.026 29.700 -0.028 0.000 1.400 323 E HN 0.243 nan 8.360 nan 0.000 0.423 324 S N -0.575 115.092 115.700 -0.056 0.000 2.378 324 S HA -0.247 4.218 4.470 -0.008 0.000 0.221 324 S C 1.214 175.781 174.600 -0.054 0.000 1.037 324 S CA 2.058 60.218 58.200 -0.067 0.000 1.069 324 S CB 0.049 63.190 63.200 -0.099 0.000 1.006 324 S HN 0.590 nan 8.310 nan 0.000 0.423 325 D N -2.034 118.335 120.400 -0.052 0.000 2.099 325 D HA -0.127 4.508 4.640 -0.008 0.000 0.258 325 D C -0.037 176.236 176.300 -0.045 0.000 0.640 325 D CA 1.152 55.127 54.000 -0.042 0.000 1.464 325 D CB -1.381 39.398 40.800 -0.035 0.000 1.394 325 D HN 0.338 nan 8.370 nan 0.000 0.752 326 S N 1.088 116.756 115.700 -0.053 0.000 2.416 326 S HA 0.478 4.943 4.470 -0.008 0.000 0.287 326 S C -1.822 172.735 174.600 -0.071 0.000 1.139 326 S CA -1.054 57.114 58.200 -0.054 0.000 1.058 326 S CB 1.597 64.769 63.200 -0.046 0.000 0.967 326 S HN 0.053 nan 8.310 nan 0.000 0.495 327 P HA -0.224 nan 4.420 nan 0.000 0.217 327 P C 1.397 178.657 177.300 -0.067 0.000 1.151 327 P CA 1.178 64.239 63.100 -0.065 0.000 0.849 327 P CB 0.027 31.691 31.700 -0.061 0.000 0.787 328 Q N -0.962 118.804 119.800 -0.056 0.000 2.364 328 Q HA -0.046 4.290 4.340 -0.008 0.000 0.207 328 Q C 1.705 177.655 176.000 -0.084 0.000 0.970 328 Q CA 1.531 57.317 55.803 -0.029 0.000 0.888 328 Q CB -0.748 27.994 28.738 0.007 0.000 0.951 328 Q HN 0.146 nan 8.270 nan 0.000 0.469 329 A N 0.781 123.492 122.820 -0.181 0.000 2.195 329 A HA 0.242 4.557 4.320 -0.008 0.000 0.210 329 A C 0.838 178.211 177.584 -0.352 0.000 1.165 329 A CA -0.434 51.346 52.037 -0.429 0.000 0.806 329 A CB -0.016 18.761 19.000 -0.371 0.000 0.847 329 A HN 0.296 nan 8.150 nan 0.000 0.482 330 I N 0.974 121.420 120.570 -0.207 0.000 2.752 330 I HA -0.017 4.148 4.170 -0.008 0.000 0.287 330 I C 1.177 177.165 176.117 -0.214 0.000 1.188 330 I CA 0.150 61.345 61.300 -0.174 0.000 1.427 330 I CB 0.670 38.600 38.000 -0.116 0.000 1.365 330 I HN 0.071 nan 8.210 nan 0.000 0.585 331 T N 4.922 119.350 114.554 -0.210 0.000 2.934 331 T HA 0.027 4.373 4.350 -0.008 0.000 0.306 331 T C 1.058 175.609 174.700 -0.248 0.000 1.042 331 T CA 0.171 62.121 62.100 -0.250 0.000 1.145 331 T CB 0.264 69.010 68.868 -0.203 0.000 0.982 331 T HN 0.532 nan 8.240 nan 0.000 0.544 332 R N 1.981 122.256 120.500 -0.376 0.000 2.317 332 R HA 0.202 4.537 4.340 -0.008 0.000 0.208 332 R C 0.260 176.461 176.300 -0.165 0.000 0.914 332 R CA -0.171 55.755 56.100 -0.289 0.000 1.060 332 R CB 0.163 30.181 30.300 -0.470 0.000 1.015 332 R HN 0.608 nan 8.270 nan 0.000 0.498 333 D N -0.064 120.221 120.400 -0.192 0.000 2.382 333 D HA -0.048 4.588 4.640 -0.008 0.000 0.240 333 D C -0.463 175.804 176.300 -0.055 0.000 1.146 333 D CA 0.067 53.982 54.000 -0.142 0.000 0.897 333 D CB 0.514 41.178 40.800 -0.227 0.000 1.197 333 D HN 0.019 nan 8.370 nan 0.000 0.432 334 Y N -1.034 119.240 120.300 -0.043 0.000 2.432 334 Y HA 0.653 5.198 4.550 -0.008 0.000 0.322 334 Y C -0.150 175.740 175.900 -0.017 0.000 1.246 334 Y CA -0.875 57.216 58.100 -0.016 0.000 1.268 334 Y CB 0.775 39.243 38.460 0.014 0.000 1.276 334 Y HN 0.047 nan 8.280 nan 0.000 0.499 335 T N 3.490 118.142 114.554 0.164 0.000 2.881 335 T HA 0.522 4.867 4.350 -0.008 0.000 0.290 335 T C -0.869 174.011 174.700 0.301 0.000 1.000 335 T CA -0.685 61.451 62.100 0.060 0.000 0.978 335 T CB 0.791 69.471 68.868 -0.314 0.000 0.997 335 T HN 0.593 nan 8.240 nan 0.000 0.443 336 L N 2.708 124.114 121.223 0.305 0.000 2.317 336 L HA 0.634 4.970 4.340 -0.008 0.000 0.281 336 L C -0.360 176.713 176.870 0.338 0.000 1.024 336 L CA -0.846 54.198 54.840 0.341 0.000 0.810 336 L CB 1.711 43.947 42.059 0.296 0.000 1.240 336 L HN 0.626 nan 8.230 nan 0.000 0.427 337 D N 2.505 123.148 120.400 0.405 0.000 2.502 337 D HA 0.512 5.147 4.640 -0.008 0.000 0.249 337 D C -1.237 175.257 176.300 0.323 0.000 1.092 337 D CA -0.395 53.825 54.000 0.366 0.000 0.839 337 D CB 1.997 43.046 40.800 0.415 0.000 1.264 337 D HN 0.341 nan 8.370 nan 0.000 0.511 338 I N 3.794 124.532 120.570 0.280 0.000 2.404 338 I HA 0.416 4.582 4.170 -0.008 0.000 0.293 338 I C -1.628 174.685 176.117 0.328 0.000 0.992 338 I CA -0.295 61.163 61.300 0.264 0.000 1.149 338 I CB 1.208 39.337 38.000 0.215 0.000 1.315 338 I HN 0.508 nan 8.210 nan 0.000 0.446 339 H N 5.374 124.554 119.070 0.183 0.000 2.856 339 H HA 0.363 4.914 4.556 -0.008 0.000 0.355 339 H C -1.603 173.826 175.328 0.169 0.000 1.079 339 H CA -0.706 55.450 56.048 0.179 0.000 1.240 339 H CB 1.769 31.649 29.762 0.196 0.000 1.701 339 H HN 0.813 nan 8.280 nan 0.000 0.527 340 D N 1.921 122.247 120.400 -0.123 0.000 2.616 340 D HA 0.317 4.952 4.640 -0.008 0.000 0.260 340 D C -0.579 175.648 176.300 -0.122 0.000 1.158 340 D CA -0.742 53.233 54.000 -0.042 0.000 1.085 340 D CB 1.621 42.485 40.800 0.108 0.000 1.222 340 D HN 0.430 nan 8.370 nan 0.000 0.626 341 E N -0.689 119.475 120.200 -0.061 0.000 2.343 341 E HA 0.297 4.642 4.350 -0.008 0.000 0.260 341 E C -1.085 175.485 176.600 -0.050 0.000 0.908 341 E CA -0.713 55.650 56.400 -0.063 0.000 0.814 341 E CB -0.006 29.642 29.700 -0.087 0.000 1.302 341 E HN 0.476 nan 8.360 nan 0.000 0.408 342 N N 3.626 122.304 118.700 -0.036 0.000 2.735 342 N HA -0.217 4.518 4.740 -0.008 0.000 0.248 342 N C 0.740 176.243 175.510 -0.011 0.000 1.083 342 N CA 1.390 54.425 53.050 -0.025 0.000 0.703 342 N CB -1.490 36.978 38.487 -0.031 0.000 1.005 342 N HN 1.070 nan 8.380 nan 0.000 0.550 343 G N -1.409 107.397 108.800 0.010 0.000 2.205 343 G HA2 -0.396 3.560 3.960 -0.008 0.000 0.269 343 G HA3 -0.396 3.560 3.960 -0.008 0.000 0.269 343 G C 0.233 175.219 174.900 0.143 0.000 0.977 343 G CA 1.498 46.630 45.100 0.052 0.000 0.652 343 G HN 0.604 nan 8.290 nan 0.000 0.539 344 K N -0.848 119.606 120.400 0.090 0.000 2.313 344 K HA 0.739 5.055 4.320 -0.008 0.000 0.235 344 K C 0.768 177.357 176.600 -0.018 0.000 1.035 344 K CA -0.513 55.820 56.287 0.075 0.000 0.868 344 K CB 1.600 34.096 32.500 -0.005 0.000 1.232 344 K HN 1.412 nan 8.250 nan 0.000 0.459 345 A N 1.192 123.970 122.820 -0.070 0.000 2.303 345 A HA -0.090 4.226 4.320 -0.008 0.000 0.286 345 A C -2.345 175.302 177.584 0.106 0.000 1.429 345 A CA -0.222 51.722 52.037 -0.154 0.000 0.738 345 A CB -1.866 16.707 19.000 -0.711 0.000 1.149 345 A HN 0.331 nan 8.150 nan 0.000 0.364 346 P HA 0.417 nan 4.420 nan 0.000 0.271 346 P C -0.357 177.126 177.300 0.305 0.000 1.218 346 P CA -0.207 62.844 63.100 -0.081 0.000 0.780 346 P CB 1.026 32.264 31.700 -0.771 0.000 0.901 347 L N 4.270 125.674 121.223 0.302 0.000 2.294 347 L HA 0.469 4.804 4.340 -0.008 0.000 0.283 347 L C -1.116 175.857 176.870 0.172 0.000 1.015 347 L CA -0.757 54.216 54.840 0.221 0.000 0.831 347 L CB 0.486 42.750 42.059 0.342 0.000 1.217 347 L HN 0.200 nan 8.230 nan 0.000 0.420 348 L N 5.430 126.701 121.223 0.080 0.000 2.265 348 L HA 0.675 5.011 4.340 -0.008 0.000 0.289 348 L C -0.210 176.724 176.870 0.108 0.000 1.033 348 L CA 0.198 55.109 54.840 0.118 0.000 0.814 348 L CB 1.178 43.284 42.059 0.078 0.000 1.203 348 L HN 0.846 nan 8.230 nan 0.000 0.423 349 S N 3.855 119.694 115.700 0.231 0.000 2.532 349 S HA 0.853 5.318 4.470 -0.008 0.000 0.301 349 S C -0.717 173.984 174.600 0.169 0.000 1.083 349 S CA -0.806 57.525 58.200 0.218 0.000 1.025 349 S CB 1.973 65.482 63.200 0.515 0.000 1.056 349 S HN 0.331 nan 8.310 nan 0.000 0.494 350 V N 2.424 122.261 119.914 -0.129 0.000 2.495 350 V HA 0.618 4.734 4.120 -0.008 0.000 0.298 350 V C -1.386 174.474 176.094 -0.390 0.000 1.031 350 V CA -0.592 61.644 62.300 -0.107 0.000 0.871 350 V CB 0.752 32.524 31.823 -0.085 0.000 0.988 350 V HN 0.882 nan 8.190 nan 0.000 0.432 351 F N 2.355 122.369 119.950 0.106 0.000 2.539 351 F HA 0.800 5.322 4.527 -0.008 0.000 0.318 351 F C 0.762 176.594 175.800 0.053 0.000 1.135 351 F CA 0.243 58.283 58.000 0.067 0.000 0.915 351 F CB 1.935 40.948 39.000 0.022 0.000 1.176 351 F HN 0.935 nan 8.300 nan 0.000 0.440 352 G N 1.363 110.247 108.800 0.140 0.000 2.693 352 G HA2 0.383 4.338 3.960 -0.008 0.000 0.226 352 G HA3 0.383 4.338 3.960 -0.008 0.000 0.226 352 G C -0.026 174.932 174.900 0.097 0.000 1.354 352 G CA -0.046 45.119 45.100 0.108 0.000 0.873 352 G HN 2.081 nan 8.290 nan 0.000 0.562 353 G N -0.929 107.941 108.800 0.117 0.000 2.607 353 G HA2 0.314 4.270 3.960 -0.008 0.000 0.613 353 G HA3 0.314 4.270 3.960 -0.008 0.000 0.613 353 G C -0.084 174.831 174.900 0.025 0.000 1.099 353 G CA 0.631 45.760 45.100 0.048 0.000 1.280 353 G HN 0.893 nan 8.290 nan 0.000 0.573 354 K N 0.703 121.145 120.400 0.070 0.000 2.508 354 K HA 0.097 4.413 4.320 -0.008 0.000 0.273 354 K C 1.399 178.032 176.600 0.055 0.000 0.964 354 K CA -0.461 55.875 56.287 0.082 0.000 0.948 354 K CB 0.464 33.041 32.500 0.128 0.000 0.917 354 K HN 0.221 nan 8.250 nan 0.000 0.512 355 L N 2.149 123.401 121.223 0.048 0.000 2.275 355 L HA -0.119 4.217 4.340 -0.008 0.000 0.215 355 L C 2.162 179.098 176.870 0.110 0.000 1.119 355 L CA 1.707 56.565 54.840 0.030 0.000 0.790 355 L CB -1.325 40.702 42.059 -0.053 0.000 0.919 355 L HN 0.761 nan 8.230 nan 0.000 0.443 356 T N -0.750 113.863 114.554 0.098 0.000 2.746 356 T HA -0.135 4.211 4.350 -0.008 0.000 0.267 356 T C 1.561 176.287 174.700 0.044 0.000 1.039 356 T CA 1.864 64.014 62.100 0.085 0.000 1.142 356 T CB -0.127 68.795 68.868 0.090 0.000 0.866 356 T HN 0.528 nan 8.240 nan 0.000 0.444 357 T N -0.387 114.183 114.554 0.027 0.000 3.105 357 T HA 0.127 4.472 4.350 -0.008 0.000 0.253 357 T C 1.608 176.182 174.700 -0.210 0.000 1.047 357 T CA -0.344 61.726 62.100 -0.051 0.000 0.944 357 T CB -0.644 68.278 68.868 0.090 0.000 1.016 357 T HN 0.585 nan 8.240 nan 0.000 0.544 358 Y N 1.629 121.811 120.300 -0.197 0.000 2.274 358 Y HA 0.109 4.654 4.550 -0.008 0.000 0.290 358 Y C 2.400 178.143 175.900 -0.262 0.000 1.145 358 Y CA 0.768 58.719 58.100 -0.249 0.000 1.203 358 Y CB -0.290 38.061 38.460 -0.182 0.000 0.984 358 Y HN 0.133 nan 8.280 nan 0.000 0.533 359 R N 0.602 120.296 120.500 -1.344 0.000 2.075 359 R HA -0.086 4.250 4.340 -0.008 0.000 0.226 359 R C 2.045 177.956 176.300 -0.648 0.000 1.114 359 R CA 0.992 56.356 56.100 -1.226 0.000 0.972 359 R CB 0.022 29.667 30.300 -1.091 0.000 0.869 359 R HN 0.186 nan 8.270 nan 0.000 0.437 360 K N 1.183 121.257 120.400 -0.545 0.000 2.002 360 K HA -0.163 4.153 4.320 -0.008 0.000 0.209 360 K C 2.113 178.280 176.600 -0.721 0.000 1.048 360 K CA 1.010 56.975 56.287 -0.537 0.000 0.930 360 K CB -0.812 31.471 32.500 -0.362 0.000 0.714 360 K HN 0.236 nan 8.250 nan 0.000 0.438 361 L N 0.856 121.690 121.223 -0.648 0.000 2.034 361 L HA -0.290 4.045 4.340 -0.008 0.000 0.217 361 L C 2.217 178.873 176.870 -0.356 0.000 1.077 361 L CA 2.107 56.541 54.840 -0.676 0.000 0.769 361 L CB -0.420 41.066 42.059 -0.957 0.000 0.890 361 L HN 0.185 nan 8.230 nan 0.000 0.435 362 A N -0.930 121.692 122.820 -0.330 0.000 1.972 362 A HA -0.202 4.114 4.320 -0.008 0.000 0.219 362 A C 2.081 179.576 177.584 -0.148 0.000 1.169 362 A CA 1.702 53.620 52.037 -0.199 0.000 0.635 362 A CB -0.468 18.418 19.000 -0.190 0.000 0.810 362 A HN 0.650 nan 8.150 nan 0.000 0.446 363 E N -0.829 119.247 120.200 -0.207 0.000 2.028 363 E HA -0.163 4.183 4.350 -0.008 0.000 0.190 363 E C 1.921 178.568 176.600 0.078 0.000 0.984 363 E CA 1.163 57.508 56.400 -0.093 0.000 0.800 363 E CB -0.426 29.204 29.700 -0.116 0.000 0.758 363 E HN 0.711 nan 8.360 nan 0.000 0.448 364 H N 0.739 119.816 119.070 0.012 0.000 2.357 364 H HA -0.112 4.440 4.556 -0.008 0.000 0.296 364 H C 2.003 177.378 175.328 0.077 0.000 1.108 364 H CA 1.391 57.481 56.048 0.070 0.000 1.273 364 H CB -0.693 29.154 29.762 0.142 0.000 1.367 364 H HN 0.222 nan 8.280 nan 0.000 0.498 365 A N 0.895 123.809 122.820 0.157 0.000 1.968 365 A HA -0.054 4.261 4.320 -0.008 0.000 0.217 365 A C 2.416 180.070 177.584 0.117 0.000 1.169 365 A CA 0.851 52.962 52.037 0.123 0.000 0.638 365 A CB -0.334 18.699 19.000 0.054 0.000 0.812 365 A HN 0.209 nan 8.150 nan 0.000 0.446 366 L N -0.308 120.971 121.223 0.094 0.000 2.131 366 L HA -0.078 4.257 4.340 -0.008 0.000 0.206 366 L C 2.332 179.288 176.870 0.144 0.000 1.087 366 L CA 1.974 56.875 54.840 0.102 0.000 0.767 366 L CB -1.267 40.835 42.059 0.071 0.000 0.917 366 L HN 0.660 nan 8.230 nan 0.000 0.441 367 E N 0.639 120.924 120.200 0.142 0.000 2.048 367 E HA -0.289 4.056 4.350 -0.008 0.000 0.202 367 E C 1.997 178.698 176.600 0.169 0.000 1.021 367 E CA 1.941 58.429 56.400 0.147 0.000 0.825 367 E CB 0.103 29.887 29.700 0.139 0.000 0.756 367 E HN 0.376 nan 8.360 nan 0.000 0.454 368 K N -0.142 120.367 120.400 0.181 0.000 2.209 368 K HA -0.097 4.219 4.320 -0.008 0.000 0.204 368 K C 1.998 178.772 176.600 0.291 0.000 1.048 368 K CA 0.959 57.373 56.287 0.212 0.000 0.940 368 K CB -0.026 32.593 32.500 0.197 0.000 0.729 368 K HN 0.226 nan 8.250 nan 0.000 0.451 369 L N 0.432 121.824 121.223 0.282 0.000 2.558 369 L HA -0.012 4.324 4.340 -0.008 0.000 0.225 369 L C 1.892 179.082 176.870 0.532 0.000 1.128 369 L CA 0.382 55.457 54.840 0.392 0.000 0.868 369 L CB -0.284 41.973 42.059 0.331 0.000 1.006 369 L HN 0.123 nan 8.230 nan 0.000 0.454 370 T N 0.816 115.585 114.554 0.358 0.000 2.580 370 T HA -0.123 4.222 4.350 -0.008 0.000 0.265 370 T C -0.437 174.405 174.700 0.238 0.000 1.063 370 T CA 1.645 63.920 62.100 0.292 0.000 1.170 370 T CB -1.155 67.822 68.868 0.182 0.000 0.863 370 T HN 0.201 nan 8.240 nan 0.000 0.418 371 P HA -0.173 nan 4.420 nan 0.000 0.221 371 P C 0.597 177.760 177.300 -0.229 0.000 1.151 371 P CA 1.586 64.613 63.100 -0.123 0.000 0.843 371 P CB -0.305 31.210 31.700 -0.308 0.000 0.778 372 Y N -3.442 116.834 120.300 -0.039 0.000 2.482 372 Y HA 0.115 4.660 4.550 -0.008 0.000 0.270 372 Y C 0.583 176.175 175.900 -0.514 0.000 1.152 372 Y CA 0.042 57.968 58.100 -0.290 0.000 1.292 372 Y CB -0.372 37.834 38.460 -0.422 0.000 1.070 372 Y HN -0.064 nan 8.280 nan 0.000 0.528 373 Y N 0.286 120.691 120.300 0.175 0.000 2.363 373 Y HA 0.450 4.995 4.550 -0.008 0.000 0.325 373 Y C -0.573 175.372 175.900 0.075 0.000 0.984 373 Y CA -1.841 56.331 58.100 0.120 0.000 1.248 373 Y CB 0.782 39.315 38.460 0.121 0.000 1.116 373 Y HN -0.166 nan 8.280 nan 0.000 0.470 374 Q N 1.513 121.403 119.800 0.151 0.000 2.293 374 Q HA 0.469 4.805 4.340 -0.008 0.000 0.263 374 Q C 1.015 177.076 176.000 0.102 0.000 1.002 374 Q CA 0.728 56.586 55.803 0.092 0.000 0.910 374 Q CB 0.966 29.735 28.738 0.053 0.000 1.185 374 Q HN 0.937 nan 8.270 nan 0.000 0.401 375 G N 2.689 111.541 108.800 0.086 0.000 2.136 375 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.242 375 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.242 375 G C 0.106 175.052 174.900 0.077 0.000 0.989 375 G CA -0.215 44.927 45.100 0.070 0.000 0.682 375 G HN 0.648 nan 8.290 nan 0.000 0.522 376 I N 1.716 122.350 120.570 0.108 0.000 2.775 376 I HA 0.385 4.551 4.170 -0.008 0.000 0.290 376 I C 1.408 177.569 176.117 0.073 0.000 1.203 376 I CA 0.564 61.923 61.300 0.099 0.000 1.433 376 I CB 0.358 38.449 38.000 0.152 0.000 1.354 376 I HN 0.255 nan 8.210 nan 0.000 0.579 377 G N 7.913 116.742 108.800 0.048 0.000 2.699 377 G HA2 0.262 4.218 3.960 -0.008 0.000 0.246 377 G HA3 0.262 4.218 3.960 -0.008 0.000 0.246 377 G C -2.465 172.493 174.900 0.096 0.000 1.219 377 G CA -0.702 44.425 45.100 0.045 0.000 0.866 377 G HN 0.537 nan 8.290 nan 0.000 0.572 378 P HA 0.445 nan 4.420 nan 0.000 0.297 378 P C -0.123 177.315 177.300 0.230 0.000 1.307 378 P CA -0.330 62.852 63.100 0.138 0.000 0.773 378 P CB 0.856 32.620 31.700 0.106 0.000 1.265 379 A N 0.323 123.252 122.820 0.182 0.000 2.466 379 A HA 0.250 4.565 4.320 -0.008 0.000 0.238 379 A C 0.600 178.336 177.584 0.255 0.000 1.074 379 A CA 0.094 52.225 52.037 0.157 0.000 0.774 379 A CB -0.764 18.271 19.000 0.060 0.000 1.015 379 A HN 0.926 nan 8.150 nan 0.000 0.498 380 W N 0.161 121.462 121.300 0.001 0.000 1.189 380 W HA -0.011 4.644 4.660 -0.008 0.000 0.167 380 W C 0.729 177.246 176.519 -0.004 0.000 0.719 380 W CA 0.755 58.100 57.345 0.001 0.000 0.700 380 W CB -0.966 28.496 29.460 0.004 0.000 0.783 380 W HN 0.773 nan 8.180 nan 0.000 0.469 381 T N -0.873 113.229 114.554 -0.753 0.000 3.023 381 T HA -0.022 4.324 4.350 -0.008 0.000 0.266 381 T C 1.636 176.131 174.700 -0.342 0.000 1.093 381 T CA 1.476 63.068 62.100 -0.847 0.000 1.129 381 T CB -0.040 68.225 68.868 -1.005 0.000 0.899 381 T HN 0.125 nan 8.240 nan 0.000 0.491 382 K N 1.060 121.326 120.400 -0.223 0.000 2.103 382 K HA -0.125 4.190 4.320 -0.008 0.000 0.207 382 K C 1.546 178.118 176.600 -0.047 0.000 1.048 382 K CA 1.490 57.705 56.287 -0.120 0.000 0.930 382 K CB 0.040 32.493 32.500 -0.079 0.000 0.716 382 K HN 0.368 nan 8.250 nan 0.000 0.444 383 E N 0.571 120.774 120.200 0.005 0.000 2.463 383 E HA 0.008 4.353 4.350 -0.008 0.000 0.193 383 E C 0.399 177.055 176.600 0.093 0.000 1.041 383 E CA 0.010 56.443 56.400 0.055 0.000 0.879 383 E CB 0.714 30.461 29.700 0.078 0.000 0.997 383 E HN 0.257 nan 8.360 nan 0.000 0.478 384 S N -0.240 115.513 115.700 0.087 0.000 2.693 384 S HA 0.550 5.015 4.470 -0.008 0.000 0.276 384 S C 0.214 174.877 174.600 0.106 0.000 1.192 384 S CA -0.714 57.583 58.200 0.163 0.000 0.994 384 S CB 1.941 65.281 63.200 0.235 0.000 1.012 384 S HN -0.103 nan 8.310 nan 0.000 0.550 385 V N 1.712 121.704 119.914 0.130 0.000 2.577 385 V HA 0.373 4.488 4.120 -0.008 0.000 0.303 385 V C -0.320 175.842 176.094 0.113 0.000 1.042 385 V CA -0.739 61.620 62.300 0.098 0.000 0.872 385 V CB 1.406 33.273 31.823 0.073 0.000 0.998 385 V HN 0.862 nan 8.190 nan 0.000 0.423 386 L N 6.075 127.368 121.223 0.116 0.000 2.436 386 L HA 0.363 4.698 4.340 -0.008 0.000 0.265 386 L C -2.100 174.822 176.870 0.087 0.000 1.168 386 L CA -1.655 53.264 54.840 0.131 0.000 0.815 386 L CB 0.736 42.889 42.059 0.157 0.000 1.109 386 L HN 0.394 nan 8.230 nan 0.000 0.462 387 P HA -0.001 nan 4.420 nan 0.000 0.261 387 P C 0.691 177.945 177.300 -0.076 0.000 1.183 387 P CA 0.975 64.095 63.100 0.033 0.000 0.761 387 P CB 0.578 32.331 31.700 0.088 0.000 0.785 388 G N 2.865 111.522 108.800 -0.238 0.000 2.254 388 G HA2 -0.225 3.731 3.960 -0.008 0.000 0.225 388 G HA3 -0.225 3.731 3.960 -0.008 0.000 0.225 388 G C 1.214 175.583 174.900 -0.887 0.000 1.003 388 G CA 0.104 44.818 45.100 -0.643 0.000 0.622 388 G HN 0.728 nan 8.290 nan 0.000 0.507 389 G N 0.671 109.217 108.800 -0.423 0.000 2.650 389 G HA2 0.422 4.378 3.960 -0.008 0.000 0.214 389 G HA3 0.422 4.378 3.960 -0.008 0.000 0.214 389 G C 1.129 175.961 174.900 -0.113 0.000 1.136 389 G CA 1.285 46.310 45.100 -0.125 0.000 0.789 389 G HN 1.656 nan 8.290 nan 0.000 0.536 390 A N 0.838 123.568 122.820 -0.149 0.000 3.077 390 A HA 0.458 4.773 4.320 -0.008 0.000 0.255 390 A C 1.232 178.745 177.584 -0.117 0.000 1.728 390 A CA -0.054 51.933 52.037 -0.083 0.000 1.383 390 A CB -0.661 18.313 19.000 -0.043 0.000 1.097 390 A HN 0.540 nan 8.150 nan 0.000 0.634 391 I N -2.277 118.214 120.570 -0.132 0.000 4.323 391 I HA 0.177 4.343 4.170 -0.008 0.000 0.328 391 I C 0.532 176.676 176.117 0.046 0.000 1.310 391 I CA -0.125 61.076 61.300 -0.165 0.000 1.186 391 I CB -0.241 37.441 38.000 -0.530 0.000 1.130 391 I HN 0.256 nan 8.210 nan 0.000 0.411 392 E N 2.947 123.171 120.200 0.040 0.000 0.804 392 E HA -0.030 4.315 4.350 -0.008 0.000 0.289 392 E C 0.602 177.254 176.600 0.086 0.000 0.679 392 E CA 1.244 57.682 56.400 0.064 0.000 1.015 392 E CB -1.545 28.189 29.700 0.057 0.000 0.772 392 E HN 0.867 nan 8.360 nan 0.000 0.308 393 G N 1.844 110.698 108.800 0.091 0.000 3.714 393 G HA2 -0.015 3.940 3.960 -0.008 0.000 0.146 393 G HA3 -0.015 3.940 3.960 -0.008 0.000 0.146 393 G C -0.006 174.957 174.900 0.105 0.000 2.286 393 G CA 0.690 45.849 45.100 0.098 0.000 1.218 393 G HN 1.093 nan 8.290 nan 0.000 0.362 394 D N -1.312 119.174 120.400 0.143 0.000 9.143 394 D HA -0.149 4.487 4.640 -0.008 0.000 0.348 394 D C 1.094 177.437 176.300 0.072 0.000 2.867 394 D CA 2.115 56.194 54.000 0.133 0.000 2.085 394 D CB -0.349 40.521 40.800 0.117 0.000 1.165 394 D HN 1.107 nan 8.370 nan 0.000 1.153 395 R N -0.806 119.711 120.500 0.029 0.000 3.943 395 R HA -0.208 4.127 4.340 -0.008 0.000 0.459 395 R C 0.698 176.972 176.300 -0.043 0.000 0.939 395 R CA 2.222 58.287 56.100 -0.057 0.000 1.515 395 R CB -1.781 28.459 30.300 -0.101 0.000 2.164 395 R HN 0.768 nan 8.270 nan 0.000 0.516 396 D N -2.122 118.277 120.400 -0.001 0.000 2.167 396 D HA -0.015 4.620 4.640 -0.008 0.000 0.191 396 D C 0.448 176.758 176.300 0.017 0.000 1.452 396 D CA 0.541 54.537 54.000 -0.007 0.000 1.235 396 D CB -0.637 40.157 40.800 -0.010 0.000 2.541 396 D HN 0.004 nan 8.370 nan 0.000 0.275 397 D N 0.270 120.698 120.400 0.047 0.000 2.084 397 D HA -0.098 4.537 4.640 -0.008 0.000 0.196 397 D C 1.764 178.105 176.300 0.069 0.000 0.985 397 D CA 1.032 55.064 54.000 0.053 0.000 0.826 397 D CB -0.156 40.688 40.800 0.073 0.000 0.978 397 D HN 0.180 nan 8.370 nan 0.000 0.456 398 Y N 1.254 121.565 120.300 0.018 0.000 2.181 398 Y HA -0.152 4.394 4.550 -0.007 0.000 0.288 398 Y C 2.220 178.135 175.900 0.025 0.000 1.146 398 Y CA 1.481 59.598 58.100 0.028 0.000 1.164 398 Y CB -0.402 38.085 38.460 0.045 0.000 0.982 398 Y HN -0.037 nan 8.280 nan 0.000 0.515 399 A N -0.021 122.821 122.820 0.036 0.000 1.930 399 A HA -0.066 4.249 4.320 -0.008 0.000 0.217 399 A C 2.373 179.895 177.584 -0.103 0.000 1.175 399 A CA 1.690 53.707 52.037 -0.033 0.000 0.627 399 A CB -1.329 17.677 19.000 0.011 0.000 0.815 399 A HN 0.553 nan 8.150 nan 0.000 0.443 400 A N -0.132 122.638 122.820 -0.084 0.000 1.854 400 A HA -0.102 4.214 4.320 -0.008 0.000 0.214 400 A C 2.182 179.691 177.584 -0.125 0.000 1.192 400 A CA 1.316 53.300 52.037 -0.089 0.000 0.611 400 A CB -0.529 18.436 19.000 -0.058 0.000 0.832 400 A HN 0.498 nan 8.150 nan 0.000 0.442 401 R N -1.205 119.205 120.500 -0.149 0.000 2.140 401 R HA -0.205 4.130 4.340 -0.008 0.000 0.250 401 R C 1.985 178.137 176.300 -0.246 0.000 1.150 401 R CA 1.679 57.663 56.100 -0.192 0.000 0.966 401 R CB -0.591 29.584 30.300 -0.208 0.000 0.869 401 R HN 0.452 nan 8.270 nan 0.000 0.445 402 L N 0.505 121.532 121.223 -0.327 0.000 2.156 402 L HA -0.064 4.271 4.340 -0.008 0.000 0.208 402 L C 2.226 179.055 176.870 -0.069 0.000 1.095 402 L CA 1.585 56.302 54.840 -0.204 0.000 0.770 402 L CB -0.244 41.654 42.059 -0.269 0.000 0.914 402 L HN -0.027 nan 8.230 nan 0.000 0.439 403 R N -1.423 119.002 120.500 -0.124 0.000 2.193 403 R HA -0.009 4.326 4.340 -0.008 0.000 0.213 403 R C 2.345 178.569 176.300 -0.127 0.000 1.055 403 R CA 0.532 56.556 56.100 -0.127 0.000 0.995 403 R CB 0.050 30.275 30.300 -0.125 0.000 0.893 403 R HN 0.272 nan 8.270 nan 0.000 0.459 404 R N -0.145 120.278 120.500 -0.128 0.000 2.061 404 R HA -0.116 4.219 4.340 -0.008 0.000 0.230 404 R C 2.327 178.529 176.300 -0.163 0.000 1.140 404 R CA 1.668 57.694 56.100 -0.125 0.000 0.940 404 R CB -0.294 29.939 30.300 -0.111 0.000 0.839 404 R HN 0.101 nan 8.270 nan 0.000 0.429 405 R N -0.165 120.205 120.500 -0.217 0.000 2.103 405 R HA -0.169 4.167 4.340 -0.008 0.000 0.242 405 R C 0.024 176.017 176.300 -0.512 0.000 1.142 405 R CA 1.576 57.442 56.100 -0.390 0.000 0.960 405 R CB 0.009 30.012 30.300 -0.494 0.000 0.858 405 R HN 0.197 nan 8.270 nan 0.000 0.439 406 Y N -0.753 119.415 120.300 -0.219 0.000 2.837 406 Y HA 0.333 4.878 4.550 -0.008 0.000 0.356 406 Y C -1.950 173.609 175.900 -0.568 0.000 1.035 406 Y CA -2.605 55.266 58.100 -0.382 0.000 1.165 406 Y CB 1.745 39.886 38.460 -0.532 0.000 1.147 406 Y HN 0.141 nan 8.280 nan 0.000 0.628 407 P HA -0.117 nan 4.420 nan 0.000 0.233 407 P C 1.144 178.380 177.300 -0.106 0.000 1.167 407 P CA 0.910 63.935 63.100 -0.125 0.000 0.770 407 P CB -0.169 31.512 31.700 -0.033 0.000 0.837 408 F N -1.770 118.181 119.950 0.003 0.000 2.771 408 F HA 0.118 4.641 4.527 -0.008 0.000 0.299 408 F C 0.485 176.258 175.800 -0.044 0.000 1.177 408 F CA -0.298 57.685 58.000 -0.028 0.000 1.450 408 F CB -1.417 37.560 39.000 -0.039 0.000 1.114 408 F HN -0.263 nan 8.300 nan 0.000 0.587 409 L N 2.705 123.640 121.223 -0.480 0.000 2.319 409 L HA 0.231 4.566 4.340 -0.008 0.000 0.280 409 L C 1.031 177.795 176.870 -0.176 0.000 1.099 409 L CA -0.682 53.969 54.840 -0.315 0.000 0.828 409 L CB 0.801 42.635 42.059 -0.376 0.000 1.150 409 L HN 0.267 nan 8.230 nan 0.000 0.442 410 T N -1.143 113.335 114.554 -0.127 0.000 2.791 410 T HA 0.012 4.357 4.350 -0.008 0.000 0.323 410 T C 1.033 175.647 174.700 -0.145 0.000 1.082 410 T CA -0.431 61.597 62.100 -0.119 0.000 1.084 410 T CB 0.742 69.542 68.868 -0.113 0.000 0.992 410 T HN 0.686 nan 8.240 nan 0.000 0.547 411 E N 0.863 120.987 120.200 -0.126 0.000 2.118 411 E HA -0.154 4.192 4.350 -0.008 0.000 0.195 411 E C 2.475 178.990 176.600 -0.142 0.000 0.992 411 E CA 1.487 57.814 56.400 -0.121 0.000 0.804 411 E CB -0.235 29.404 29.700 -0.101 0.000 0.741 411 E HN 0.850 nan 8.360 nan 0.000 0.458 412 S N 1.249 116.846 115.700 -0.171 0.000 2.377 412 S HA -0.038 4.427 4.470 -0.008 0.000 0.223 412 S C 2.117 176.578 174.600 -0.232 0.000 1.030 412 S CA 0.155 58.233 58.200 -0.204 0.000 0.970 412 S CB -0.454 62.593 63.200 -0.254 0.000 0.830 412 S HN 0.159 nan 8.310 nan 0.000 0.473 413 L N 1.542 122.597 121.223 -0.281 0.000 2.012 413 L HA -0.146 4.189 4.340 -0.008 0.000 0.210 413 L C 3.042 179.656 176.870 -0.426 0.000 1.073 413 L CA 1.799 56.400 54.840 -0.397 0.000 0.748 413 L CB -1.048 40.789 42.059 -0.370 0.000 0.891 413 L HN 0.501 nan 8.230 nan 0.000 0.431 414 A N -0.208 122.453 122.820 -0.264 0.000 1.908 414 A HA -0.294 4.022 4.320 -0.008 0.000 0.218 414 A C 2.394 179.940 177.584 -0.064 0.000 1.181 414 A CA 1.993 53.938 52.037 -0.154 0.000 0.627 414 A CB -0.674 18.249 19.000 -0.129 0.000 0.818 414 A HN 0.454 nan 8.150 nan 0.000 0.445 415 R N -1.404 119.050 120.500 -0.077 0.000 2.081 415 R HA -0.224 4.112 4.340 -0.008 0.000 0.235 415 R C 2.216 178.527 176.300 0.017 0.000 1.131 415 R CA 2.056 58.137 56.100 -0.032 0.000 0.960 415 R CB -0.487 29.771 30.300 -0.070 0.000 0.856 415 R HN 0.767 nan 8.270 nan 0.000 0.436 416 H N -0.480 118.518 119.070 -0.120 0.000 2.321 416 H HA -0.162 4.389 4.556 -0.008 0.000 0.300 416 H C 1.514 176.919 175.328 0.129 0.000 1.087 416 H CA 2.201 58.216 56.048 -0.056 0.000 1.319 416 H CB -0.332 29.342 29.762 -0.146 0.000 1.379 416 H HN 0.215 nan 8.280 nan 0.000 0.501 417 Y N 0.288 120.596 120.300 0.013 0.000 2.181 417 Y HA -0.066 4.480 4.550 -0.007 0.000 0.288 417 Y C 2.888 178.832 175.900 0.074 0.000 1.146 417 Y CA 0.995 59.132 58.100 0.061 0.000 1.164 417 Y CB -1.303 37.215 38.460 0.097 0.000 0.982 417 Y HN 0.437 nan 8.280 nan 0.000 0.515 418 A N -0.035 122.954 122.820 0.281 0.000 1.930 418 A HA -0.165 4.150 4.320 -0.008 0.000 0.217 418 A C 2.265 179.955 177.584 0.177 0.000 1.175 418 A CA 1.545 53.771 52.037 0.315 0.000 0.627 418 A CB -0.469 18.725 19.000 0.324 0.000 0.815 418 A HN 0.396 nan 8.150 nan 0.000 0.443 419 R N -1.605 118.950 120.500 0.091 0.000 2.280 419 R HA 0.047 4.382 4.340 -0.008 0.000 0.195 419 R C 2.100 178.408 176.300 0.014 0.000 0.935 419 R CA 1.139 57.280 56.100 0.069 0.000 1.033 419 R CB -0.021 30.305 30.300 0.044 0.000 0.964 419 R HN 0.648 nan 8.270 nan 0.000 0.489 420 T N -1.712 112.765 114.554 -0.129 0.000 3.234 420 T HA -0.002 4.343 4.350 -0.008 0.000 0.235 420 T C 1.348 175.818 174.700 -0.382 0.000 0.971 420 T CA 0.274 62.144 62.100 -0.384 0.000 1.292 420 T CB -0.221 68.263 68.868 -0.641 0.000 0.994 420 T HN 0.092 nan 8.240 nan 0.000 0.412 421 Y N 2.024 122.369 120.300 0.076 0.000 2.475 421 Y HA 0.387 4.932 4.550 -0.008 0.000 0.289 421 Y C 2.172 178.042 175.900 -0.050 0.000 1.121 421 Y CA 0.012 58.128 58.100 0.027 0.000 1.257 421 Y CB -0.907 37.463 38.460 -0.150 0.000 1.026 421 Y HN 0.663 nan 8.280 nan 0.000 0.555 422 G N 0.703 109.538 108.800 0.059 0.000 2.582 422 G HA2 -0.432 3.523 3.960 -0.008 0.000 0.288 422 G HA3 -0.432 3.523 3.960 -0.008 0.000 0.288 422 G C 1.410 176.100 174.900 -0.350 0.000 1.247 422 G CA 1.210 46.163 45.100 -0.246 0.000 0.972 422 G HN 0.684 nan 8.290 nan 0.000 0.557 423 S N 0.094 115.485 115.700 -0.516 0.000 2.488 423 S HA -0.152 4.313 4.470 -0.008 0.000 0.246 423 S C 1.600 176.139 174.600 -0.101 0.000 0.992 423 S CA 2.107 60.146 58.200 -0.267 0.000 0.963 423 S CB -0.499 62.564 63.200 -0.229 0.000 0.754 423 S HN 0.722 nan 8.310 nan 0.000 0.519 424 N N 0.750 119.392 118.700 -0.095 0.000 2.461 424 N HA 0.144 4.880 4.740 -0.008 0.000 0.188 424 N C 1.309 176.676 175.510 -0.239 0.000 1.134 424 N CA 0.503 53.503 53.050 -0.082 0.000 0.878 424 N CB -0.023 38.501 38.487 0.060 0.000 0.972 424 N HN 0.370 nan 8.380 nan 0.000 0.456 425 S N 1.263 116.880 115.700 -0.139 0.000 2.382 425 S HA -0.224 4.241 4.470 -0.008 0.000 0.228 425 S C 1.875 176.244 174.600 -0.385 0.000 1.027 425 S CA 1.247 59.266 58.200 -0.302 0.000 0.991 425 S CB -0.257 62.913 63.200 -0.050 0.000 0.823 425 S HN 0.623 nan 8.310 nan 0.000 0.469 426 E N 1.180 121.288 120.200 -0.152 0.000 2.153 426 E HA -0.146 4.199 4.350 -0.008 0.000 0.194 426 E C 2.036 178.547 176.600 -0.148 0.000 0.988 426 E CA 0.897 57.259 56.400 -0.064 0.000 0.811 426 E CB -0.391 29.378 29.700 0.114 0.000 0.746 426 E HN 0.371 nan 8.360 nan 0.000 0.466 427 L N 1.124 122.221 121.223 -0.209 0.000 2.093 427 L HA -0.044 4.292 4.340 -0.008 0.000 0.208 427 L C 2.296 178.954 176.870 -0.353 0.000 1.085 427 L CA 1.387 56.094 54.840 -0.222 0.000 0.755 427 L CB -0.457 41.495 42.059 -0.179 0.000 0.904 427 L HN 0.357 nan 8.230 nan 0.000 0.435 428 L N -1.533 119.220 121.223 -0.784 0.000 2.027 428 L HA -0.197 4.139 4.340 -0.008 0.000 0.206 428 L C 2.313 178.878 176.870 -0.508 0.000 1.074 428 L CA 1.480 55.758 54.840 -0.936 0.000 0.745 428 L CB -0.140 41.022 42.059 -1.495 0.000 0.898 428 L HN 0.271 nan 8.230 nan 0.000 0.433 429 L N -0.632 120.299 121.223 -0.488 0.000 2.156 429 L HA 0.060 4.396 4.340 -0.008 0.000 0.208 429 L C 1.795 178.576 176.870 -0.147 0.000 1.095 429 L CA 0.615 55.257 54.840 -0.330 0.000 0.770 429 L CB -1.002 40.760 42.059 -0.495 0.000 0.914 429 L HN 0.593 nan 8.230 nan 0.000 0.439 430 G N 1.552 110.286 108.800 -0.109 0.000 2.622 430 G HA2 -0.475 3.480 3.960 -0.008 0.000 0.307 430 G HA3 -0.475 3.480 3.960 -0.008 0.000 0.307 430 G C 0.476 175.392 174.900 0.027 0.000 1.226 430 G CA 0.709 45.792 45.100 -0.028 0.000 0.997 430 G HN 0.565 nan 8.290 nan 0.000 0.551 431 N N 1.786 120.493 118.700 0.011 0.000 2.314 431 N HA 0.537 5.273 4.740 -0.008 0.000 0.200 431 N C 0.830 176.336 175.510 -0.006 0.000 1.135 431 N CA 1.223 54.285 53.050 0.020 0.000 0.835 431 N CB -0.260 38.229 38.487 0.004 0.000 0.989 431 N HN 1.343 nan 8.380 nan 0.000 0.478 432 A N -0.399 122.400 122.820 -0.034 0.000 2.587 432 A HA 0.440 4.756 4.320 -0.008 0.000 0.235 432 A C 1.254 178.750 177.584 -0.147 0.000 1.044 432 A CA 0.494 52.444 52.037 -0.144 0.000 0.754 432 A CB -0.188 18.712 19.000 -0.167 0.000 0.968 432 A HN 0.493 nan 8.150 nan 0.000 0.509 433 G N 0.595 109.173 108.800 -0.370 0.000 2.989 433 G HA2 0.403 4.358 3.960 -0.008 0.000 0.221 433 G HA3 0.403 4.358 3.960 -0.008 0.000 0.221 433 G C 0.380 174.864 174.900 -0.694 0.000 1.050 433 G CA 0.863 45.776 45.100 -0.311 0.000 0.913 433 G HN 1.257 nan 8.290 nan 0.000 0.587 434 T N -2.861 111.146 114.554 -0.913 0.000 2.901 434 T HA 0.478 4.824 4.350 -0.008 0.000 0.293 434 T C 1.213 175.366 174.700 -0.911 0.000 1.084 434 T CA -0.178 61.443 62.100 -0.798 0.000 1.008 434 T CB 1.921 70.575 68.868 -0.356 0.000 1.170 434 T HN -0.096 nan 8.240 nan 0.000 0.509 435 V N 1.248 120.902 119.914 -0.434 0.000 2.277 435 V HA -0.228 3.888 4.120 -0.008 0.000 0.253 435 V C 2.931 178.802 176.094 -0.373 0.000 1.067 435 V CA 2.772 64.894 62.300 -0.298 0.000 1.047 435 V CB -0.984 30.758 31.823 -0.134 0.000 0.649 435 V HN 1.095 nan 8.190 nan 0.000 0.447 436 S N -0.885 114.648 115.700 -0.279 0.000 2.423 436 S HA -0.187 4.278 4.470 -0.008 0.000 0.231 436 S C 1.600 176.066 174.600 -0.223 0.000 1.014 436 S CA 1.325 59.399 58.200 -0.211 0.000 0.965 436 S CB -0.474 62.638 63.200 -0.147 0.000 0.785 436 S HN 0.660 nan 8.310 nan 0.000 0.495 437 D N 1.346 121.577 120.400 -0.283 0.000 2.350 437 D HA 0.008 4.643 4.640 -0.008 0.000 0.216 437 D C 1.600 177.754 176.300 -0.242 0.000 0.968 437 D CA 0.505 54.356 54.000 -0.249 0.000 0.894 437 D CB -0.189 40.434 40.800 -0.295 0.000 0.909 437 D HN 0.445 nan 8.370 nan 0.000 0.520 438 L N -0.312 120.717 121.223 -0.323 0.000 2.376 438 L HA 0.095 4.430 4.340 -0.008 0.000 0.219 438 L C 1.494 178.249 176.870 -0.193 0.000 1.133 438 L CA 0.432 55.078 54.840 -0.324 0.000 0.816 438 L CB -0.625 41.034 42.059 -0.667 0.000 0.933 438 L HN 0.088 nan 8.230 nan 0.000 0.449 439 G N 0.509 109.216 108.800 -0.155 0.000 2.615 439 G HA2 -0.292 3.664 3.960 -0.008 0.000 0.218 439 G HA3 -0.292 3.664 3.960 -0.008 0.000 0.218 439 G C -0.237 174.617 174.900 -0.076 0.000 1.339 439 G CA -0.281 44.767 45.100 -0.087 0.000 0.884 439 G HN 0.272 nan 8.290 nan 0.000 0.559 440 E N 0.134 120.230 120.200 -0.172 0.000 2.653 440 E HA 0.170 4.516 4.350 -0.008 0.000 0.264 440 E C -0.417 175.905 176.600 -0.463 0.000 0.949 440 E CA 0.574 56.756 56.400 -0.364 0.000 0.953 440 E CB 0.295 29.631 29.700 -0.605 0.000 0.925 440 E HN 0.486 nan 8.360 nan 0.000 0.475 441 D N 3.980 124.165 120.400 -0.357 0.000 2.317 441 D HA 0.086 4.721 4.640 -0.008 0.000 0.234 441 D C -0.236 175.791 176.300 -0.455 0.000 1.112 441 D CA -0.308 53.466 54.000 -0.376 0.000 0.840 441 D CB 0.358 41.036 40.800 -0.204 0.000 1.078 441 D HN 0.359 nan 8.370 nan 0.000 0.486 442 F N 2.121 121.975 119.950 -0.160 0.000 2.664 442 F HA 0.340 4.862 4.527 -0.008 0.000 0.296 442 F C 1.574 177.356 175.800 -0.029 0.000 1.125 442 F CA 0.792 58.772 58.000 -0.033 0.000 1.444 442 F CB 0.204 39.268 39.000 0.107 0.000 1.114 442 F HN 0.551 nan 8.300 nan 0.000 0.576 443 G N -1.281 107.536 108.800 0.028 0.000 2.535 443 G HA2 0.030 3.985 3.960 -0.008 0.000 0.662 443 G HA3 0.030 3.985 3.960 -0.008 0.000 0.662 443 G C -0.186 174.714 174.900 -0.001 0.000 1.417 443 G CA -0.548 44.557 45.100 0.009 0.000 0.866 443 G HN 0.393 nan 8.290 nan 0.000 0.647 444 H N 1.055 120.015 119.070 -0.183 0.000 2.713 444 H HA -0.198 4.353 4.556 -0.008 0.000 0.311 444 H C 0.886 176.010 175.328 -0.341 0.000 1.175 444 H CA 1.792 57.669 56.048 -0.285 0.000 1.143 444 H CB -0.782 28.789 29.762 -0.318 0.000 1.434 444 H HN 1.131 nan 8.280 nan 0.000 0.418 445 E N -1.639 118.280 120.200 -0.469 0.000 2.440 445 E HA -0.265 4.081 4.350 -0.008 0.000 0.246 445 E C -0.555 175.757 176.600 -0.481 0.000 1.165 445 E CA 0.768 56.789 56.400 -0.631 0.000 0.726 445 E CB -1.344 28.124 29.700 -0.388 0.000 1.271 445 E HN 0.363 nan 8.360 nan 0.000 0.397 446 F N 1.541 121.195 119.950 -0.493 0.000 2.303 446 F HA 0.347 4.869 4.527 -0.008 0.000 0.368 446 F C -0.445 175.283 175.800 -0.119 0.000 1.105 446 F CA -0.652 57.237 58.000 -0.185 0.000 1.153 446 F CB 0.267 39.219 39.000 -0.080 0.000 1.362 446 F HN -0.120 nan 8.300 nan 0.000 0.511 447 Y N 3.007 123.150 120.300 -0.262 0.000 2.453 447 Y HA 0.193 4.738 4.550 -0.008 0.000 0.326 447 Y C 1.684 177.391 175.900 -0.321 0.000 1.186 447 Y CA -0.574 57.388 58.100 -0.231 0.000 1.200 447 Y CB 0.915 39.275 38.460 -0.168 0.000 1.247 447 Y HN 0.599 nan 8.280 nan 0.000 0.482 448 E N 1.319 121.452 120.200 -0.111 0.000 2.169 448 E HA -0.340 4.005 4.350 -0.008 0.000 0.202 448 E C 1.890 178.311 176.600 -0.299 0.000 1.016 448 E CA 1.883 58.129 56.400 -0.257 0.000 0.817 448 E CB -0.051 29.522 29.700 -0.211 0.000 0.736 448 E HN 0.855 nan 8.360 nan 0.000 0.462 449 A N 0.638 123.353 122.820 -0.175 0.000 1.930 449 A HA -0.218 4.098 4.320 -0.008 0.000 0.217 449 A C 2.037 179.493 177.584 -0.213 0.000 1.175 449 A CA 1.585 53.523 52.037 -0.164 0.000 0.627 449 A CB -0.509 18.402 19.000 -0.148 0.000 0.815 449 A HN 0.471 nan 8.150 nan 0.000 0.443 450 E N -0.543 119.508 120.200 -0.249 0.000 2.017 450 E HA -0.203 4.142 4.350 -0.008 0.000 0.193 450 E C 1.905 178.342 176.600 -0.272 0.000 0.997 450 E CA 1.351 57.577 56.400 -0.290 0.000 0.804 450 E CB -0.267 29.288 29.700 -0.242 0.000 0.757 450 E HN 0.362 nan 8.360 nan 0.000 0.448 451 L N 1.743 122.651 121.223 -0.525 0.000 2.043 451 L HA -0.230 4.106 4.340 -0.008 0.000 0.212 451 L C 2.331 179.039 176.870 -0.271 0.000 1.075 451 L CA 2.020 56.605 54.840 -0.426 0.000 0.752 451 L CB -0.522 41.061 42.059 -0.794 0.000 0.891 451 L HN 0.086 nan 8.230 nan 0.000 0.432 452 K N -1.858 118.341 120.400 -0.335 0.000 2.026 452 K HA -0.282 4.034 4.320 -0.008 0.000 0.208 452 K C 2.312 178.917 176.600 0.009 0.000 1.048 452 K CA 1.962 58.169 56.287 -0.133 0.000 0.929 452 K CB -0.526 31.895 32.500 -0.131 0.000 0.713 452 K HN 0.406 nan 8.250 nan 0.000 0.439 453 Y N 1.638 121.868 120.300 -0.118 0.000 2.207 453 Y HA -0.234 4.312 4.550 -0.007 0.000 0.287 453 Y C 1.741 177.646 175.900 0.008 0.000 1.156 453 Y CA 1.560 59.627 58.100 -0.056 0.000 1.182 453 Y CB -0.203 38.116 38.460 -0.236 0.000 0.979 453 Y HN 0.042 nan 8.280 nan 0.000 0.521 454 L N -1.282 119.951 121.223 0.015 0.000 2.046 454 L HA -0.246 4.089 4.340 -0.008 0.000 0.208 454 L C 2.357 179.219 176.870 -0.013 0.000 1.077 454 L CA 1.273 56.136 54.840 0.038 0.000 0.747 454 L CB -0.802 41.380 42.059 0.205 0.000 0.896 454 L HN 0.112 nan 8.230 nan 0.000 0.432 455 V N -0.450 119.497 119.914 0.054 0.000 2.358 455 V HA -0.263 3.853 4.120 -0.008 0.000 0.246 455 V C 1.987 178.035 176.094 -0.076 0.000 1.047 455 V CA 1.856 64.216 62.300 0.100 0.000 1.035 455 V CB -0.484 31.545 31.823 0.343 0.000 0.658 455 V HN 0.421 nan 8.190 nan 0.000 0.452 456 D N -1.171 119.135 120.400 -0.158 0.000 2.194 456 D HA -0.066 4.570 4.640 -0.008 0.000 0.204 456 D C 1.804 177.596 176.300 -0.847 0.000 0.964 456 D CA 1.340 55.092 54.000 -0.413 0.000 0.846 456 D CB -0.047 40.515 40.800 -0.396 0.000 0.962 456 D HN 0.615 nan 8.370 nan 0.000 0.490 457 H N -1.035 117.695 119.070 -0.565 0.000 3.170 457 H HA 0.293 4.844 4.556 -0.008 0.000 0.264 457 H C 0.578 175.517 175.328 -0.648 0.000 1.113 457 H CA 0.021 55.658 56.048 -0.685 0.000 1.194 457 H CB 1.154 30.377 29.762 -0.899 0.000 1.553 457 H HN -0.025 nan 8.280 nan 0.000 0.538 458 E N -0.483 119.500 120.200 -0.361 0.000 2.714 458 E HA 0.005 4.350 4.350 -0.008 0.000 0.219 458 E C -0.139 176.644 176.600 0.305 0.000 0.979 458 E CA -0.181 56.240 56.400 0.035 0.000 1.092 458 E CB 0.706 30.495 29.700 0.149 0.000 1.049 458 E HN 0.399 nan 8.360 nan 0.000 0.487 459 W N 0.464 121.765 121.300 0.001 0.000 3.456 459 W HA -0.218 4.438 4.660 -0.008 0.000 0.314 459 W C 0.023 176.568 176.519 0.043 0.000 1.192 459 W CA 0.222 57.575 57.345 0.013 0.000 0.654 459 W CB -2.035 27.425 29.460 0.001 0.000 2.251 459 W HN -0.085 nan 8.180 nan 0.000 1.360 460 V N 1.823 121.857 119.914 0.200 0.000 2.740 460 V HA 0.105 4.220 4.120 -0.008 0.000 0.303 460 V C 1.484 177.685 176.094 0.178 0.000 1.054 460 V CA 0.875 63.291 62.300 0.192 0.000 1.106 460 V CB 1.436 33.371 31.823 0.186 0.000 0.957 460 V HN 0.032 nan 8.190 nan 0.000 0.486 461 R N 2.481 123.079 120.500 0.163 0.000 2.573 461 R HA 0.286 4.621 4.340 -0.008 0.000 0.224 461 R C 0.166 176.545 176.300 0.133 0.000 0.904 461 R CA -0.194 55.991 56.100 0.143 0.000 0.995 461 R CB 0.778 31.152 30.300 0.123 0.000 1.430 461 R HN 0.475 nan 8.270 nan 0.000 0.631 462 R N -0.338 120.239 120.500 0.130 0.000 2.854 462 R HA 0.516 4.851 4.340 -0.008 0.000 0.271 462 R C 0.584 176.954 176.300 0.116 0.000 0.994 462 R CA -0.159 56.011 56.100 0.117 0.000 0.945 462 R CB 1.243 31.605 30.300 0.103 0.000 1.194 462 R HN -0.029 nan 8.270 nan 0.000 0.476 463 A N 1.245 124.125 122.820 0.100 0.000 1.892 463 A HA -0.233 4.082 4.320 -0.008 0.000 0.218 463 A C 1.173 178.798 177.584 0.068 0.000 1.188 463 A CA 2.130 54.204 52.037 0.063 0.000 0.631 463 A CB -0.369 18.657 19.000 0.044 0.000 0.822 463 A HN 0.692 nan 8.150 nan 0.000 0.447 464 D N 0.303 120.788 120.400 0.140 0.000 2.149 464 D HA -0.126 4.509 4.640 -0.008 0.000 0.198 464 D C 1.416 177.831 176.300 0.191 0.000 0.990 464 D CA 1.428 55.572 54.000 0.240 0.000 0.839 464 D CB -0.473 40.480 40.800 0.254 0.000 0.948 464 D HN 0.468 nan 8.370 nan 0.000 0.460 465 D N 0.489 120.978 120.400 0.148 0.000 2.133 465 D HA -0.166 4.469 4.640 -0.008 0.000 0.195 465 D C 1.961 178.343 176.300 0.137 0.000 0.997 465 D CA 1.593 55.679 54.000 0.145 0.000 0.840 465 D CB -0.411 40.476 40.800 0.145 0.000 0.947 465 D HN 0.238 nan 8.370 nan 0.000 0.452 466 A N 0.084 122.969 122.820 0.108 0.000 1.898 466 A HA 0.024 4.339 4.320 -0.008 0.000 0.214 466 A C 2.279 179.825 177.584 -0.064 0.000 1.183 466 A CA 0.687 52.782 52.037 0.098 0.000 0.622 466 A CB -0.416 18.656 19.000 0.120 0.000 0.824 466 A HN 0.206 nan 8.150 nan 0.000 0.444 467 L N -3.886 117.214 121.223 -0.205 0.000 2.513 467 L HA 0.081 4.416 4.340 -0.008 0.000 0.222 467 L C 1.814 178.295 176.870 -0.649 0.000 1.096 467 L CA 0.258 54.773 54.840 -0.541 0.000 0.857 467 L CB -0.046 41.600 42.059 -0.689 0.000 1.026 467 L HN 0.602 nan 8.230 nan 0.000 0.469 468 W N -1.058 120.192 121.300 -0.083 0.000 2.741 468 W HA 0.204 4.860 4.660 -0.007 0.000 0.317 468 W C 2.342 178.861 176.519 -0.001 0.000 1.029 468 W CA -0.476 56.823 57.345 -0.077 0.000 1.511 468 W CB 0.732 30.159 29.460 -0.055 0.000 1.025 468 W HN -0.185 nan 8.180 nan 0.000 0.554 469 R N -0.406 120.220 120.500 0.211 0.000 2.411 469 R HA 0.152 4.487 4.340 -0.008 0.000 0.176 469 R C 2.149 178.529 176.300 0.134 0.000 1.072 469 R CA -0.119 56.076 56.100 0.159 0.000 1.132 469 R CB -0.154 30.226 30.300 0.133 0.000 1.203 469 R HN -0.214 nan 8.270 nan 0.000 0.537 470 R N 0.920 121.506 120.500 0.145 0.000 2.148 470 R HA 0.019 4.355 4.340 -0.008 0.000 0.227 470 R C 1.115 177.506 176.300 0.152 0.000 1.103 470 R CA 1.290 57.489 56.100 0.167 0.000 0.983 470 R CB -0.364 30.078 30.300 0.238 0.000 0.874 470 R HN 0.400 nan 8.270 nan 0.000 0.451 471 T N -2.923 111.708 114.554 0.128 0.000 2.804 471 T HA 0.438 4.783 4.350 -0.008 0.000 0.290 471 T C 0.095 174.801 174.700 0.009 0.000 1.099 471 T CA -0.913 61.260 62.100 0.123 0.000 1.011 471 T CB 2.374 71.351 68.868 0.182 0.000 1.291 471 T HN -0.247 nan 8.240 nan 0.000 0.523 472 K N 0.550 120.945 120.400 -0.009 0.000 2.593 472 K HA 0.194 4.509 4.320 -0.008 0.000 0.208 472 K C 1.401 177.767 176.600 -0.390 0.000 1.051 472 K CA -0.270 55.875 56.287 -0.236 0.000 1.111 472 K CB 0.625 33.057 32.500 -0.113 0.000 0.849 472 K HN 0.471 nan 8.250 nan 0.000 0.479 473 Q N -0.156 119.460 119.800 -0.306 0.000 2.248 473 Q HA -0.103 4.232 4.340 -0.008 0.000 0.208 473 Q C 1.831 177.481 176.000 -0.584 0.000 0.984 473 Q CA 1.473 57.111 55.803 -0.274 0.000 0.875 473 Q CB -0.415 27.996 28.738 -0.545 0.000 0.910 473 Q HN 0.468 nan 8.270 nan 0.000 0.433 474 G N 0.277 108.360 108.800 -1.195 0.000 2.501 474 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.220 474 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.220 474 G C 1.276 175.439 174.900 -1.229 0.000 1.114 474 G CA 0.455 44.643 45.100 -1.520 0.000 0.757 474 G HN 0.206 nan 8.290 nan 0.000 0.559 475 M N -0.727 118.144 119.600 -1.215 0.000 2.460 475 M HA 0.091 4.567 4.480 -0.008 0.000 0.263 475 M C 1.713 177.494 176.300 -0.865 0.000 1.071 475 M CA 0.508 55.178 55.300 -1.051 0.000 1.096 475 M CB -0.655 30.983 32.600 -1.602 0.000 1.408 475 M HN 0.576 nan 8.290 nan 0.000 0.463 476 W N -1.335 119.699 121.300 -0.443 0.000 2.942 476 W HA 0.221 4.877 4.660 -0.007 0.000 0.260 476 W C -0.045 176.315 176.519 -0.264 0.000 1.101 476 W CA -0.584 56.535 57.345 -0.376 0.000 1.436 476 W CB 0.170 29.205 29.460 -0.708 0.000 0.883 476 W HN -0.041 nan 8.180 nan 0.000 0.646 477 L N 2.973 124.156 121.223 -0.066 0.000 2.416 477 L HA -0.005 4.330 4.340 -0.008 0.000 0.272 477 L C 0.739 177.590 176.870 -0.031 0.000 1.161 477 L CA 0.319 55.130 54.840 -0.049 0.000 0.845 477 L CB -0.193 41.797 42.059 -0.116 0.000 1.119 477 L HN -0.000 nan 8.230 nan 0.000 0.464 478 N N 2.273 120.978 118.700 0.009 0.000 2.327 478 N HA 0.275 5.010 4.740 -0.008 0.000 0.257 478 N C 0.798 176.326 175.510 0.030 0.000 1.281 478 N CA 0.138 53.201 53.050 0.022 0.000 0.942 478 N CB 0.221 38.728 38.487 0.033 0.000 1.199 478 N HN 0.557 nan 8.380 nan 0.000 0.532 479 A N -0.373 122.472 122.820 0.041 0.000 1.908 479 A HA -0.197 4.119 4.320 -0.008 0.000 0.218 479 A C 1.454 179.070 177.584 0.053 0.000 1.181 479 A CA 1.818 53.885 52.037 0.050 0.000 0.627 479 A CB -0.805 18.226 19.000 0.051 0.000 0.818 479 A HN 0.767 nan 8.150 nan 0.000 0.445 480 D N -0.665 119.767 120.400 0.054 0.000 2.149 480 D HA -0.095 4.540 4.640 -0.008 0.000 0.201 480 D C 2.138 178.485 176.300 0.079 0.000 0.972 480 D CA 1.222 55.260 54.000 0.064 0.000 0.835 480 D CB -0.436 40.400 40.800 0.060 0.000 0.966 480 D HN 0.620 nan 8.370 nan 0.000 0.476 481 Q N 0.320 120.164 119.800 0.073 0.000 2.170 481 Q HA -0.112 4.223 4.340 -0.008 0.000 0.203 481 Q C 2.158 178.204 176.000 0.076 0.000 0.976 481 Q CA 0.970 56.832 55.803 0.098 0.000 0.858 481 Q CB 0.019 28.807 28.738 0.083 0.000 0.907 481 Q HN 0.404 nan 8.270 nan 0.000 0.433 482 Q N -0.444 119.375 119.800 0.032 0.000 2.123 482 Q HA -0.105 4.231 4.340 -0.008 0.000 0.199 482 Q C 2.238 178.260 176.000 0.036 0.000 0.966 482 Q CA 1.378 57.181 55.803 0.001 0.000 0.845 482 Q CB -0.082 28.662 28.738 0.009 0.000 0.907 482 Q HN 0.261 nan 8.270 nan 0.000 0.439 483 S N 0.784 116.523 115.700 0.064 0.000 2.406 483 S HA -0.158 4.307 4.470 -0.008 0.000 0.228 483 S C 1.959 176.624 174.600 0.108 0.000 1.020 483 S CA 0.982 59.230 58.200 0.080 0.000 0.965 483 S CB 0.014 63.260 63.200 0.077 0.000 0.798 483 S HN 0.164 nan 8.310 nan 0.000 0.488 484 R N 1.180 121.763 120.500 0.137 0.000 2.092 484 R HA 0.077 4.412 4.340 -0.008 0.000 0.231 484 R C 1.989 178.416 176.300 0.212 0.000 1.119 484 R CA 1.776 58.006 56.100 0.217 0.000 0.970 484 R CB -1.304 29.163 30.300 0.277 0.000 0.864 484 R HN 0.350 nan 8.270 nan 0.000 0.440 485 V N 0.407 120.337 119.914 0.027 0.000 2.255 485 V HA -0.290 3.825 4.120 -0.008 0.000 0.247 485 V C 2.155 178.276 176.094 0.045 0.000 1.051 485 V CA 2.332 64.524 62.300 -0.180 0.000 1.018 485 V CB -0.735 30.932 31.823 -0.261 0.000 0.641 485 V HN 0.424 nan 8.190 nan 0.000 0.445 486 S N -0.641 115.106 115.700 0.078 0.000 2.370 486 S HA -0.343 4.123 4.470 -0.008 0.000 0.226 486 S C 1.957 176.645 174.600 0.146 0.000 1.033 486 S CA 1.970 60.237 58.200 0.113 0.000 1.011 486 S CB -0.445 62.810 63.200 0.092 0.000 0.852 486 S HN 0.710 nan 8.310 nan 0.000 0.457 487 Q N -0.104 119.791 119.800 0.157 0.000 2.030 487 Q HA -0.227 4.108 4.340 -0.008 0.000 0.204 487 Q C 1.971 178.094 176.000 0.205 0.000 0.986 487 Q CA 1.845 57.745 55.803 0.162 0.000 0.843 487 Q CB -0.324 28.513 28.738 0.166 0.000 0.904 487 Q HN 0.701 nan 8.270 nan 0.000 0.420 488 W N 0.871 122.240 121.300 0.115 0.000 2.318 488 W HA -0.234 4.422 4.660 -0.007 0.000 0.313 488 W C 1.783 178.379 176.519 0.128 0.000 1.221 488 W CA 1.749 59.182 57.345 0.146 0.000 1.266 488 W CB -0.263 29.308 29.460 0.185 0.000 1.150 488 W HN 0.192 nan 8.180 nan 0.000 0.496 489 L N -0.626 120.860 121.223 0.438 0.000 2.083 489 L HA -0.247 4.089 4.340 -0.008 0.000 0.209 489 L C 2.286 179.226 176.870 0.116 0.000 1.083 489 L CA 1.060 56.101 54.840 0.335 0.000 0.752 489 L CB -1.197 41.038 42.059 0.293 0.000 0.899 489 L HN -0.119 nan 8.230 nan 0.000 0.433 490 V N 0.098 120.063 119.914 0.084 0.000 2.255 490 V HA -0.330 3.785 4.120 -0.008 0.000 0.247 490 V C 2.380 178.452 176.094 -0.037 0.000 1.051 490 V CA 2.110 64.428 62.300 0.029 0.000 1.018 490 V CB -0.447 31.401 31.823 0.041 0.000 0.641 490 V HN 0.478 nan 8.190 nan 0.000 0.445 491 E N -1.195 118.956 120.200 -0.081 0.000 2.051 491 E HA -0.250 4.095 4.350 -0.008 0.000 0.192 491 E C 2.152 178.615 176.600 -0.229 0.000 0.991 491 E CA 1.707 58.016 56.400 -0.150 0.000 0.799 491 E CB -0.296 29.298 29.700 -0.177 0.000 0.748 491 E HN 0.707 nan 8.360 nan 0.000 0.449 492 Y N 1.496 121.460 120.300 -0.560 0.000 2.224 492 Y HA -0.236 4.310 4.550 -0.007 0.000 0.289 492 Y C 2.524 178.265 175.900 -0.266 0.000 1.146 492 Y CA 1.881 59.633 58.100 -0.581 0.000 1.182 492 Y CB -0.304 37.477 38.460 -1.130 0.000 0.983 492 Y HN 0.132 nan 8.280 nan 0.000 0.524 493 T N -2.977 111.459 114.554 -0.197 0.000 2.898 493 T HA -0.053 4.292 4.350 -0.008 0.000 0.241 493 T C 1.642 176.259 174.700 -0.138 0.000 1.024 493 T CA 0.939 62.935 62.100 -0.174 0.000 1.174 493 T CB -0.543 68.306 68.868 -0.030 0.000 0.873 493 T HN 0.218 nan 8.240 nan 0.000 0.422 494 Q N 0.886 120.638 119.800 -0.080 0.000 2.500 494 Q HA 0.260 4.595 4.340 -0.008 0.000 0.213 494 Q C 0.906 176.861 176.000 -0.075 0.000 0.974 494 Q CA 0.735 56.503 55.803 -0.058 0.000 0.918 494 Q CB 0.041 28.762 28.738 -0.027 0.000 0.980 494 Q HN 0.572 nan 8.270 nan 0.000 0.505 495 Q N 0.000 119.735 119.800 -0.109 0.000 2.315 495 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 495 Q CA 0.000 55.738 55.803 -0.108 0.000 1.022 495 Q CB 0.000 28.683 28.738 -0.092 0.000 1.108 495 Q HN 0.000 nan 8.270 nan 0.000 0.481