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 1miw_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPPFQEALGI IQQLKQHGYD AYFVGGAVRD LLLGRPIGDV DIATSALPED DATA SEQUENCE VXAIFPKTID VGSKHGTVVV VHKGKAYEVT TFKTDGXXXX XXXXXSVTFV DATA SEQUENCE RSLEEDLKRR DFTXNAIAXD EYGTIIDPFG GREAIRRRII RTVGEAEKRF DATA SEQUENCE REDALRXXRA VRFVSELGFA LAPDTEQAIV QNAPLLAHIS VERXTXEXEK DATA SEQUENCE LLGGPFAARA LPLLAETGLN AYLPGLAGKE KQLRLAAAYR WPWLAAREER DATA SEQUENCE WALLCHALGV QESRPFLRAW KLPNKVVDEA GAILTALADI PRPEAWTNEQ DATA SEQUENCE LFSAGLERAL SVETVRAAFT GAPPGPWHEK LRRRFASLPI KTKGELAVNG DATA SEQUENCE KDVIEWVGKP AGPWVKEALD AIWRAVVNGE VENEKERIYA WLXERNRTRE DATA SEQUENCE KNC 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.677 176.600 0.129 0.000 0.988 2 K CA 0.000 56.373 56.287 0.144 0.000 0.838 2 K CB 0.000 32.616 32.500 0.194 0.000 1.064 3 P HA -0.177 nan 4.420 nan 0.000 0.218 3 P C -1.556 175.739 177.300 -0.009 0.000 1.154 3 P CA 2.295 65.416 63.100 0.035 0.000 0.872 3 P CB -0.802 30.910 31.700 0.019 0.000 0.790 4 P HA -0.155 nan 4.420 nan 0.000 0.215 4 P C 1.168 178.256 177.300 -0.352 0.000 1.153 4 P CA 1.383 64.323 63.100 -0.266 0.000 0.853 4 P CB -0.530 30.881 31.700 -0.483 0.000 0.788 5 F N -1.106 118.753 119.950 -0.152 0.000 2.293 5 F HA -0.055 4.472 4.527 -0.000 0.000 0.297 5 F C 2.670 178.447 175.800 -0.038 0.000 1.089 5 F CA 0.613 58.428 58.000 -0.309 0.000 1.377 5 F CB -1.026 37.600 39.000 -0.625 0.000 1.051 5 F HN -0.149 nan 8.300 nan 0.000 0.511 6 Q N 1.352 121.252 119.800 0.166 0.000 2.062 6 Q HA -0.263 4.077 4.340 -0.000 0.000 0.209 6 Q C 1.712 177.798 176.000 0.144 0.000 0.996 6 Q CA 2.398 58.289 55.803 0.146 0.000 0.859 6 Q CB -0.270 28.529 28.738 0.102 0.000 0.920 6 Q HN 0.515 nan 8.270 nan 0.000 0.415 7 E N -0.736 119.539 120.200 0.124 0.000 2.158 7 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 7 E C 1.762 178.460 176.600 0.163 0.000 0.982 7 E CA 0.817 57.303 56.400 0.144 0.000 0.823 7 E CB -0.222 29.563 29.700 0.141 0.000 0.766 7 E HN 0.447 nan 8.360 nan 0.000 0.468 8 A N 1.130 123.999 122.820 0.083 0.000 2.121 8 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 8 A C 1.979 179.563 177.584 0.001 0.000 1.154 8 A CA 0.479 52.426 52.037 -0.149 0.000 0.679 8 A CB -0.348 18.588 19.000 -0.106 0.000 0.795 8 A HN 0.152 nan 8.150 nan 0.000 0.458 9 L N 0.292 121.623 121.223 0.180 0.000 2.051 9 L HA -0.171 4.169 4.340 -0.000 0.000 0.214 9 L C 2.518 179.366 176.870 -0.035 0.000 1.076 9 L CA 1.967 56.873 54.840 0.110 0.000 0.758 9 L CB -1.419 40.721 42.059 0.135 0.000 0.890 9 L HN 0.394 nan 8.230 nan 0.000 0.433 10 G N -0.118 108.691 108.800 0.015 0.000 2.556 10 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.220 10 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.220 10 G C 1.610 176.375 174.900 -0.226 0.000 1.156 10 G CA 1.350 46.441 45.100 -0.016 0.000 0.766 10 G HN 0.451 nan 8.290 nan 0.000 0.583 11 I N 0.923 121.182 120.570 -0.517 0.000 2.127 11 I HA -0.177 3.993 4.170 -0.000 0.000 0.241 11 I C 2.834 178.868 176.117 -0.137 0.000 1.075 11 I CA 1.096 62.163 61.300 -0.388 0.000 1.334 11 I CB -0.664 36.965 38.000 -0.618 0.000 1.040 11 I HN 0.146 nan 8.210 nan 0.000 0.405 12 I N 0.675 121.093 120.570 -0.253 0.000 2.127 12 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 12 I C 2.637 178.659 176.117 -0.158 0.000 1.075 12 I CA 1.807 62.945 61.300 -0.270 0.000 1.334 12 I CB -1.174 36.559 38.000 -0.444 0.000 1.040 12 I HN 0.375 nan 8.210 nan 0.000 0.405 13 Q N 0.273 119.994 119.800 -0.132 0.000 2.112 13 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 13 Q C 2.335 178.314 176.000 -0.035 0.000 0.987 13 Q CA 1.838 57.589 55.803 -0.087 0.000 0.858 13 Q CB -0.106 28.598 28.738 -0.057 0.000 0.905 13 Q HN 0.526 nan 8.270 nan 0.000 0.420 14 Q N -0.147 119.661 119.800 0.013 0.000 2.079 14 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 14 Q C 2.089 178.144 176.000 0.092 0.000 0.974 14 Q CA 0.899 56.725 55.803 0.039 0.000 0.840 14 Q CB 0.026 28.769 28.738 0.009 0.000 0.898 14 Q HN 0.374 nan 8.270 nan 0.000 0.430 15 L N 0.557 121.837 121.223 0.094 0.000 2.079 15 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 15 L C 2.405 179.369 176.870 0.157 0.000 1.081 15 L CA 1.201 56.111 54.840 0.116 0.000 0.752 15 L CB -0.324 41.753 42.059 0.029 0.000 0.896 15 L HN 0.127 nan 8.230 nan 0.000 0.433 16 K N -0.265 120.155 120.400 0.032 0.000 2.057 16 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 16 K C 2.159 178.755 176.600 -0.007 0.000 1.050 16 K CA 1.343 57.627 56.287 -0.005 0.000 0.935 16 K CB -0.069 32.389 32.500 -0.070 0.000 0.715 16 K HN 0.363 nan 8.250 nan 0.000 0.439 17 Q N -0.435 119.347 119.800 -0.031 0.000 2.226 17 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 17 Q C 1.142 177.021 176.000 -0.202 0.000 0.975 17 Q CA 0.988 56.718 55.803 -0.122 0.000 0.866 17 Q CB 0.101 28.734 28.738 -0.174 0.000 0.915 17 Q HN 0.383 nan 8.270 nan 0.000 0.440 18 H N -1.120 117.943 119.070 -0.011 0.000 2.555 18 H HA 0.170 4.726 4.556 -0.000 0.000 0.283 18 H C 0.534 175.750 175.328 -0.187 0.000 1.037 18 H CA 0.651 56.690 56.048 -0.015 0.000 1.169 18 H CB 0.314 30.157 29.762 0.135 0.000 1.375 18 H HN 0.367 nan 8.280 nan 0.000 0.582 19 G N 0.746 109.489 108.800 -0.096 0.000 2.324 19 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.292 19 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.292 19 G C -0.029 174.657 174.900 -0.355 0.000 1.079 19 G CA 0.363 45.338 45.100 -0.209 0.000 1.026 19 G HN 0.493 nan 8.290 nan 0.000 0.506 20 Y N -0.537 119.754 120.300 -0.015 0.000 2.576 20 Y HA 0.359 4.909 4.550 -0.000 0.000 0.282 20 Y C 1.228 177.107 175.900 -0.035 0.000 1.139 20 Y CA 0.651 58.731 58.100 -0.033 0.000 1.265 20 Y CB 0.772 39.194 38.460 -0.064 0.000 1.376 20 Y HN 0.454 nan 8.280 nan 0.000 0.511 21 D N -0.146 120.301 120.400 0.078 0.000 5.686 21 D HA 0.045 4.685 4.640 -0.000 0.000 0.230 21 D C -1.006 175.228 176.300 -0.109 0.000 1.687 21 D CA 0.564 54.545 54.000 -0.031 0.000 1.416 21 D CB -0.665 40.200 40.800 0.108 0.000 0.574 21 D HN 0.427 nan 8.370 nan 0.000 0.304 22 A N 2.855 125.437 122.820 -0.396 0.000 2.556 22 A HA 0.873 5.193 4.320 -0.000 0.000 0.294 22 A C -1.526 175.599 177.584 -0.766 0.000 1.091 22 A CA -0.660 51.150 52.037 -0.378 0.000 0.704 22 A CB 1.432 20.268 19.000 -0.274 0.000 1.300 22 A HN 0.366 nan 8.150 nan 0.000 0.406 23 Y N -1.061 119.218 120.300 -0.035 0.000 2.562 23 Y HA 0.545 5.095 4.550 0.000 0.000 0.345 23 Y C -0.590 175.264 175.900 -0.077 0.000 1.045 23 Y CA -0.708 57.348 58.100 -0.074 0.000 1.028 23 Y CB 1.718 40.234 38.460 0.092 0.000 1.297 23 Y HN 0.617 nan 8.280 nan 0.000 0.463 24 F N 2.862 122.958 119.950 0.244 0.000 2.504 24 F HA 0.458 4.985 4.527 -0.000 0.000 0.369 24 F C 0.483 176.415 175.800 0.220 0.000 1.082 24 F CA -0.423 57.711 58.000 0.224 0.000 1.216 24 F CB 0.534 39.639 39.000 0.174 0.000 1.108 24 F HN 0.234 nan 8.300 nan 0.000 0.554 25 V N 0.577 120.743 119.914 0.420 0.000 3.158 25 V HA 1.044 5.164 4.120 -0.000 0.000 0.311 25 V C 0.081 176.332 176.094 0.261 0.000 1.181 25 V CA -0.397 62.078 62.300 0.292 0.000 1.054 25 V CB 0.996 32.969 31.823 0.251 0.000 1.085 25 V HN 1.202 nan 8.190 nan 0.000 0.446 26 G N 0.418 109.336 108.800 0.196 0.000 2.698 26 G HA2 0.191 4.151 3.960 -0.000 0.000 0.225 26 G HA3 0.191 4.151 3.960 -0.000 0.000 0.225 26 G C 0.725 175.718 174.900 0.155 0.000 1.345 26 G CA -0.036 45.166 45.100 0.169 0.000 0.871 26 G HN 2.125 nan 8.290 nan 0.000 0.540 27 G N -0.304 108.578 108.800 0.137 0.000 2.475 27 G HA2 0.182 4.142 3.960 -0.000 0.000 0.220 27 G HA3 0.182 4.142 3.960 -0.000 0.000 0.220 27 G C 2.151 177.125 174.900 0.123 0.000 1.125 27 G CA 3.034 48.200 45.100 0.110 0.000 0.755 27 G HN 2.049 nan 8.290 nan 0.000 0.565 28 A N 0.164 123.079 122.820 0.159 0.000 1.908 28 A HA 0.021 4.340 4.320 -0.000 0.000 0.218 28 A C 2.632 180.415 177.584 0.333 0.000 1.181 28 A CA 2.019 54.176 52.037 0.200 0.000 0.627 28 A CB -0.622 18.470 19.000 0.153 0.000 0.818 28 A HN 0.302 nan 8.150 nan 0.000 0.445 29 V N 0.068 120.151 119.914 0.281 0.000 2.261 29 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 29 V C 2.581 178.748 176.094 0.122 0.000 1.047 29 V CA 2.238 64.640 62.300 0.169 0.000 1.015 29 V CB -0.938 30.964 31.823 0.132 0.000 0.642 29 V HN 0.654 nan 8.190 nan 0.000 0.446 30 R N 0.319 120.882 120.500 0.105 0.000 2.122 30 R HA -0.257 4.083 4.340 -0.000 0.000 0.236 30 R C 2.171 178.519 176.300 0.079 0.000 1.129 30 R CA 2.604 58.746 56.100 0.071 0.000 0.925 30 R CB -0.722 29.587 30.300 0.014 0.000 0.850 30 R HN 0.556 nan 8.270 nan 0.000 0.431 31 D N 0.752 121.200 120.400 0.081 0.000 2.154 31 D HA -0.240 4.400 4.640 -0.000 0.000 0.190 31 D C 1.913 178.276 176.300 0.105 0.000 1.003 31 D CA 1.471 55.521 54.000 0.083 0.000 0.849 31 D CB -0.543 40.304 40.800 0.078 0.000 0.942 31 D HN 0.220 nan 8.370 nan 0.000 0.446 32 L N 0.744 122.053 121.223 0.144 0.000 1.990 32 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 32 L C 2.259 179.183 176.870 0.090 0.000 1.072 32 L CA 1.618 56.544 54.840 0.143 0.000 0.755 32 L CB -0.772 41.382 42.059 0.158 0.000 0.889 32 L HN 0.052 nan 8.230 nan 0.000 0.432 33 L N -1.529 119.741 121.223 0.077 0.000 2.072 33 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 33 L C 2.433 179.352 176.870 0.082 0.000 1.079 33 L CA 0.721 55.600 54.840 0.066 0.000 0.752 33 L CB -0.661 41.434 42.059 0.061 0.000 0.906 33 L HN 0.296 nan 8.230 nan 0.000 0.436 34 L N 0.510 121.794 121.223 0.103 0.000 2.353 34 L HA -0.054 4.286 4.340 -0.000 0.000 0.220 34 L C 1.511 178.445 176.870 0.106 0.000 1.133 34 L CA 1.622 56.539 54.840 0.129 0.000 0.798 34 L CB -0.640 41.506 42.059 0.144 0.000 0.922 34 L HN 0.438 nan 8.230 nan 0.000 0.445 35 G N -1.026 107.826 108.800 0.088 0.000 2.176 35 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.253 35 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.253 35 G C 0.706 175.651 174.900 0.074 0.000 0.979 35 G CA 0.299 45.446 45.100 0.077 0.000 0.641 35 G HN 0.400 nan 8.290 nan 0.000 0.530 36 R N 0.745 121.291 120.500 0.077 0.000 2.827 36 R HA 0.379 4.719 4.340 -0.000 0.000 0.269 36 R C -1.961 174.369 176.300 0.051 0.000 1.048 36 R CA -0.969 55.169 56.100 0.064 0.000 1.173 36 R CB 0.071 30.406 30.300 0.058 0.000 1.070 36 R HN 0.104 nan 8.270 nan 0.000 0.498 37 P HA -0.001 nan 4.420 nan 0.000 0.268 37 P C -0.606 176.701 177.300 0.013 0.000 1.204 37 P CA 0.413 63.524 63.100 0.019 0.000 0.768 37 P CB 0.377 32.082 31.700 0.008 0.000 0.842 38 I N 2.517 123.083 120.570 -0.007 0.000 2.452 38 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 38 I C 1.645 177.732 176.117 -0.049 0.000 1.079 38 I CA -0.006 61.279 61.300 -0.025 0.000 1.387 38 I CB 0.523 38.470 38.000 -0.088 0.000 1.404 38 I HN 0.465 nan 8.210 nan 0.000 0.522 39 G N 5.481 114.271 108.800 -0.017 0.000 2.394 39 G HA2 0.001 3.961 3.960 -0.000 0.000 0.256 39 G HA3 0.001 3.961 3.960 -0.000 0.000 0.256 39 G C -0.405 174.462 174.900 -0.054 0.000 1.504 39 G CA -0.190 44.900 45.100 -0.018 0.000 1.051 39 G HN 0.745 nan 8.290 nan 0.000 0.550 40 D N -1.459 118.924 120.400 -0.028 0.000 2.181 40 D HA 0.371 5.011 4.640 -0.000 0.000 0.248 40 D C -0.145 176.151 176.300 -0.007 0.000 1.020 40 D CA -0.795 53.171 54.000 -0.057 0.000 0.891 40 D CB 1.573 42.323 40.800 -0.084 0.000 1.187 40 D HN 0.180 nan 8.370 nan 0.000 0.443 41 V N 2.075 121.987 119.914 -0.004 0.000 2.470 41 V HA 0.179 4.299 4.120 -0.000 0.000 0.276 41 V C -0.109 176.159 176.094 0.290 0.000 1.040 41 V CA -0.029 62.340 62.300 0.115 0.000 1.008 41 V CB 0.472 32.348 31.823 0.088 0.000 0.990 41 V HN 0.527 nan 8.190 nan 0.000 0.477 42 D N 4.423 125.004 120.400 0.301 0.000 2.342 42 D HA 0.604 5.244 4.640 -0.000 0.000 0.243 42 D C -0.445 176.043 176.300 0.312 0.000 1.019 42 D CA -0.271 53.895 54.000 0.276 0.000 0.864 42 D CB 2.687 43.611 40.800 0.206 0.000 1.315 42 D HN 0.319 nan 8.370 nan 0.000 0.468 43 I N 1.334 122.019 120.570 0.192 0.000 2.406 43 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 43 I C -0.119 176.044 176.117 0.077 0.000 0.999 43 I CA -0.591 60.770 61.300 0.102 0.000 1.124 43 I CB 1.711 39.682 38.000 -0.050 0.000 1.289 43 I HN 0.312 nan 8.210 nan 0.000 0.441 44 A N 4.408 127.318 122.820 0.150 0.000 2.312 44 A HA 0.854 5.174 4.320 -0.000 0.000 0.328 44 A C -0.264 177.319 177.584 -0.001 0.000 1.158 44 A CA -0.366 51.765 52.037 0.157 0.000 0.821 44 A CB 1.548 20.811 19.000 0.437 0.000 1.170 44 A HN 0.616 nan 8.150 nan 0.000 0.490 45 T N -0.969 113.265 114.554 -0.534 0.000 2.816 45 T HA 0.444 4.794 4.350 -0.000 0.000 0.299 45 T C 1.054 174.862 174.700 -1.486 0.000 1.230 45 T CA 0.342 61.994 62.100 -0.746 0.000 1.007 45 T CB 1.242 69.875 68.868 -0.392 0.000 1.289 45 T HN 1.355 nan 8.240 nan 0.000 0.508 46 S N 1.113 116.321 115.700 -0.821 0.000 2.501 46 S HA 0.387 4.856 4.470 -0.000 0.000 0.220 46 S C 1.107 175.593 174.600 -0.190 0.000 0.997 46 S CA 0.305 58.278 58.200 -0.378 0.000 0.919 46 S CB -0.439 62.848 63.200 0.145 0.000 0.778 46 S HN 1.075 nan 8.310 nan 0.000 0.523 47 A N 1.868 124.502 122.820 -0.311 0.000 2.511 47 A HA 0.523 4.843 4.320 -0.000 0.000 0.242 47 A C 0.161 177.453 177.584 -0.487 0.000 1.069 47 A CA -0.357 51.305 52.037 -0.626 0.000 0.763 47 A CB -0.154 18.135 19.000 -1.185 0.000 1.001 47 A HN 0.569 nan 8.150 nan 0.000 0.498 48 L N 3.664 124.640 121.223 -0.411 0.000 2.418 48 L HA 0.236 4.576 4.340 -0.000 0.000 0.265 48 L C -1.287 175.356 176.870 -0.379 0.000 1.143 48 L CA -1.616 52.959 54.840 -0.442 0.000 0.809 48 L CB 0.783 42.658 42.059 -0.305 0.000 1.124 48 L HN 0.506 nan 8.230 nan 0.000 0.456 49 P HA -0.225 nan 4.420 nan 0.000 0.217 49 P C 0.769 177.963 177.300 -0.176 0.000 1.158 49 P CA 1.318 64.273 63.100 -0.242 0.000 0.887 49 P CB 0.198 31.781 31.700 -0.194 0.000 0.792 50 E N -1.022 119.086 120.200 -0.153 0.000 2.338 50 E HA -0.132 4.217 4.350 -0.000 0.000 0.197 50 E C 1.574 178.094 176.600 -0.133 0.000 1.007 50 E CA 0.904 57.238 56.400 -0.110 0.000 0.849 50 E CB -0.912 28.744 29.700 -0.074 0.000 0.774 50 E HN 0.368 nan 8.360 nan 0.000 0.506 51 D N 0.150 120.431 120.400 -0.198 0.000 2.137 51 D HA -0.029 4.611 4.640 -0.000 0.000 0.202 51 D C 0.907 177.032 176.300 -0.291 0.000 0.970 51 D CA 0.405 54.244 54.000 -0.268 0.000 0.837 51 D CB 0.025 40.557 40.800 -0.446 0.000 0.981 51 D HN 0.006 nan 8.370 nan 0.000 0.475 55 I N 0.002 120.363 120.570 -0.350 0.000 2.286 55 I HA 0.049 4.219 4.170 -0.000 0.000 0.245 55 I C 0.370 176.149 176.117 -0.563 0.000 1.104 55 I CA 1.092 62.023 61.300 -0.616 0.000 1.397 55 I CB -0.085 37.316 38.000 -0.999 0.000 1.072 55 I HN 0.264 nan 8.210 nan 0.000 0.417 56 F N 0.719 120.618 119.950 -0.085 0.000 2.421 56 F HA 0.289 4.816 4.527 -0.000 0.000 0.337 56 F C -1.297 174.495 175.800 -0.014 0.000 1.105 56 F CA -2.103 55.878 58.000 -0.031 0.000 1.049 56 F CB 0.083 39.066 39.000 -0.027 0.000 1.139 56 F HN -0.251 nan 8.300 nan 0.000 0.479 57 P HA -0.146 nan 4.420 nan 0.000 0.212 57 P C -0.184 177.173 177.300 0.095 0.000 1.180 57 P CA 1.169 64.329 63.100 0.101 0.000 0.906 57 P CB 0.190 31.946 31.700 0.093 0.000 0.782 58 K N 0.107 120.573 120.400 0.110 0.000 2.211 58 K HA 0.437 4.757 4.320 -0.000 0.000 0.275 58 K C -1.011 175.633 176.600 0.074 0.000 1.024 58 K CA -0.066 56.265 56.287 0.074 0.000 0.887 58 K CB 0.285 32.818 32.500 0.056 0.000 1.084 58 K HN -0.052 nan 8.250 nan 0.000 0.463 59 T N 4.149 118.731 114.554 0.047 0.000 2.933 59 T HA 0.515 4.865 4.350 -0.000 0.000 0.305 59 T C -0.481 174.226 174.700 0.011 0.000 1.092 59 T CA -0.667 61.450 62.100 0.028 0.000 1.008 59 T CB 0.767 69.653 68.868 0.031 0.000 1.102 59 T HN 0.414 nan 8.240 nan 0.000 0.469 60 I N 1.938 122.508 120.570 0.000 0.000 2.406 60 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 60 I C -0.257 175.855 176.117 -0.009 0.000 0.999 60 I CA -0.774 60.525 61.300 -0.003 0.000 1.124 60 I CB 1.585 39.583 38.000 -0.003 0.000 1.289 60 I HN 0.594 nan 8.210 nan 0.000 0.441 61 D N 6.397 126.790 120.400 -0.012 0.000 2.416 61 D HA 0.096 4.736 4.640 -0.000 0.000 0.240 61 D C 0.818 177.109 176.300 -0.015 0.000 1.250 61 D CA 0.120 54.108 54.000 -0.020 0.000 0.967 61 D CB 1.138 41.923 40.800 -0.025 0.000 1.059 61 D HN 0.253 nan 8.370 nan 0.000 0.512 62 V N 2.817 122.726 119.914 -0.009 0.000 2.302 62 V HA 0.145 4.265 4.120 -0.000 0.000 0.243 62 V C 1.511 177.612 176.094 0.012 0.000 1.036 62 V CA 1.318 63.626 62.300 0.012 0.000 1.020 62 V CB 0.007 31.848 31.823 0.029 0.000 0.657 62 V HN 0.693 nan 8.190 nan 0.000 0.453 63 G N -0.452 108.329 108.800 -0.031 0.000 3.982 63 G HA2 0.312 4.272 3.960 -0.000 0.000 0.274 63 G HA3 0.312 4.272 3.960 -0.000 0.000 0.274 63 G C 0.516 175.214 174.900 -0.337 0.000 1.847 63 G CA 0.498 45.480 45.100 -0.196 0.000 0.608 63 G HN 0.262 nan 8.290 nan 0.000 0.407 64 S N 1.066 116.647 115.700 -0.198 0.000 2.447 64 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 64 S C 2.200 176.737 174.600 -0.104 0.000 1.006 64 S CA 0.894 59.018 58.200 -0.127 0.000 0.957 64 S CB -0.035 63.117 63.200 -0.081 0.000 0.773 64 S HN 0.515 nan 8.310 nan 0.000 0.507 65 K N 2.027 122.285 120.400 -0.237 0.000 2.211 65 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 65 K C 0.649 177.197 176.600 -0.086 0.000 1.047 65 K CA 1.770 57.959 56.287 -0.163 0.000 0.935 65 K CB -0.797 31.614 32.500 -0.149 0.000 0.728 65 K HN 0.872 nan 8.250 nan 0.000 0.452 66 H N -2.221 116.935 119.070 0.143 0.000 2.567 66 H HA 0.456 5.012 4.556 0.000 0.000 0.267 66 H C 0.865 176.352 175.328 0.265 0.000 1.148 66 H CA -0.095 56.043 56.048 0.151 0.000 1.031 66 H CB 1.013 30.822 29.762 0.078 0.000 1.691 66 H HN 0.322 nan 8.280 nan 0.000 0.588 67 G N 0.522 109.501 108.800 0.299 0.000 2.213 67 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.226 67 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.226 67 G C 0.272 175.189 174.900 0.029 0.000 0.992 67 G CA 0.044 45.271 45.100 0.212 0.000 0.632 67 G HN 0.444 nan 8.290 nan 0.000 0.511 68 T N 0.848 115.431 114.554 0.049 0.000 2.799 68 T HA 0.648 4.998 4.350 -0.000 0.000 0.286 68 T C -0.382 174.308 174.700 -0.017 0.000 0.973 68 T CA -0.295 61.827 62.100 0.037 0.000 1.035 68 T CB 2.735 71.667 68.868 0.107 0.000 0.932 68 T HN 0.560 nan 8.240 nan 0.000 0.469 69 V N 3.322 123.218 119.914 -0.031 0.000 2.760 69 V HA 0.412 4.532 4.120 -0.000 0.000 0.309 69 V C -0.433 175.642 176.094 -0.031 0.000 1.077 69 V CA -0.798 61.477 62.300 -0.041 0.000 0.910 69 V CB 2.490 34.273 31.823 -0.067 0.000 1.008 69 V HN 0.710 nan 8.190 nan 0.000 0.424 70 V N 5.579 125.481 119.914 -0.020 0.000 2.432 70 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 70 V C -0.214 175.862 176.094 -0.030 0.000 1.043 70 V CA -0.246 62.045 62.300 -0.014 0.000 0.925 70 V CB 1.835 33.655 31.823 -0.006 0.000 0.985 70 V HN 0.608 nan 8.190 nan 0.000 0.466 71 V N 6.233 126.118 119.914 -0.048 0.000 2.398 71 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 71 V C -0.061 176.045 176.094 0.019 0.000 1.026 71 V CA -0.698 61.542 62.300 -0.101 0.000 0.868 71 V CB 1.788 33.362 31.823 -0.416 0.000 0.982 71 V HN 0.564 nan 8.190 nan 0.000 0.443 72 V N 4.773 124.711 119.914 0.041 0.000 2.385 72 V HA 0.339 4.459 4.120 -0.000 0.000 0.269 72 V C -0.323 175.865 176.094 0.156 0.000 1.043 72 V CA -0.265 62.089 62.300 0.090 0.000 0.906 72 V CB 0.589 32.441 31.823 0.049 0.000 0.995 72 V HN 0.954 nan 8.190 nan 0.000 0.467 73 H N 4.194 123.332 119.070 0.113 0.000 2.609 73 H HA 0.383 4.939 4.556 -0.000 0.000 0.344 73 H C 0.317 175.726 175.328 0.135 0.000 1.040 73 H CA -0.914 55.188 56.048 0.091 0.000 1.216 73 H CB 1.009 30.761 29.762 -0.017 0.000 1.529 73 H HN 0.599 nan 8.280 nan 0.000 0.519 74 K N 3.842 124.009 120.400 -0.388 0.000 3.139 74 K HA -0.271 4.049 4.320 -0.000 0.000 0.261 74 K C 0.689 177.249 176.600 -0.067 0.000 0.895 74 K CA 1.092 57.225 56.287 -0.257 0.000 0.664 74 K CB -1.459 30.832 32.500 -0.347 0.000 1.388 74 K HN 1.145 nan 8.250 nan 0.000 0.472 75 G N -0.566 108.223 108.800 -0.019 0.000 2.175 75 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 75 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 75 G C -0.172 174.724 174.900 -0.006 0.000 0.982 75 G CA 0.560 45.656 45.100 -0.007 0.000 0.641 75 G HN 0.355 nan 8.290 nan 0.000 0.527 76 K N -0.317 120.099 120.400 0.027 0.000 2.395 76 K HA 0.830 5.150 4.320 -0.000 0.000 0.245 76 K C -0.335 176.173 176.600 -0.154 0.000 1.017 76 K CA -0.402 55.818 56.287 -0.112 0.000 0.852 76 K CB 2.151 34.490 32.500 -0.269 0.000 1.311 76 K HN 0.741 nan 8.250 nan 0.000 0.452 77 A N 1.477 124.130 122.820 -0.279 0.000 2.274 77 A HA 0.577 4.897 4.320 -0.000 0.000 0.309 77 A C -1.375 175.977 177.584 -0.386 0.000 1.226 77 A CA -0.395 51.521 52.037 -0.201 0.000 0.853 77 A CB -0.070 18.857 19.000 -0.122 0.000 1.146 77 A HN 0.576 nan 8.150 nan 0.000 0.518 78 Y N 0.308 120.584 120.300 -0.041 0.000 2.485 78 Y HA 0.405 4.955 4.550 -0.000 0.000 0.345 78 Y C 0.462 176.332 175.900 -0.049 0.000 0.998 78 Y CA -0.695 57.383 58.100 -0.038 0.000 1.059 78 Y CB 1.794 40.226 38.460 -0.046 0.000 1.234 78 Y HN 0.657 nan 8.280 nan 0.000 0.461 79 E N 2.014 122.293 120.200 0.131 0.000 2.044 79 E HA 0.334 4.684 4.350 -0.000 0.000 0.282 79 E C -1.208 175.426 176.600 0.058 0.000 1.031 79 E CA -0.389 56.054 56.400 0.072 0.000 0.824 79 E CB 1.116 30.859 29.700 0.071 0.000 1.076 79 E HN 0.309 nan 8.360 nan 0.000 0.395 80 V N 3.652 123.563 119.914 -0.006 0.000 2.439 80 V HA 0.274 4.394 4.120 -0.000 0.000 0.282 80 V C 0.058 176.123 176.094 -0.048 0.000 1.039 80 V CA -0.137 62.133 62.300 -0.050 0.000 0.913 80 V CB 1.786 33.529 31.823 -0.133 0.000 0.983 80 V HN 0.620 nan 8.190 nan 0.000 0.460 81 T N 2.853 117.385 114.554 -0.036 0.000 2.879 81 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 81 T C -0.052 174.589 174.700 -0.098 0.000 0.993 81 T CA -0.505 61.579 62.100 -0.027 0.000 0.975 81 T CB 1.423 70.336 68.868 0.075 0.000 0.981 81 T HN 0.646 nan 8.240 nan 0.000 0.439 82 T N 3.486 117.925 114.554 -0.191 0.000 2.946 82 T HA 0.180 4.530 4.350 -0.000 0.000 0.311 82 T C 0.411 175.118 174.700 0.012 0.000 1.063 82 T CA 0.067 61.991 62.100 -0.294 0.000 1.139 82 T CB -0.135 68.424 68.868 -0.515 0.000 0.994 82 T HN 0.361 nan 8.240 nan 0.000 0.547 83 F N 3.010 123.028 119.950 0.114 0.000 2.572 83 F HA 0.225 4.752 4.527 0.000 0.000 0.370 83 F C 1.242 177.177 175.800 0.226 0.000 1.103 83 F CA -0.257 57.836 58.000 0.155 0.000 1.286 83 F CB 0.444 39.528 39.000 0.139 0.000 1.105 83 F HN 0.465 nan 8.300 nan 0.000 0.583 84 K N 0.500 121.127 120.400 0.378 0.000 2.512 84 K HA 0.616 4.936 4.320 -0.000 0.000 0.263 84 K C -1.551 175.134 176.600 0.142 0.000 0.966 84 K CA -1.020 55.428 56.287 0.268 0.000 0.851 84 K CB 2.073 34.729 32.500 0.259 0.000 1.395 84 K HN 0.366 nan 8.250 nan 0.000 0.440 85 T N 1.454 116.051 114.554 0.072 0.000 2.842 85 T HA 0.116 4.466 4.350 -0.000 0.000 0.308 85 T C -0.737 173.961 174.700 -0.003 0.000 1.041 85 T CA -0.570 61.548 62.100 0.030 0.000 0.964 85 T CB 0.800 69.682 68.868 0.024 0.000 0.972 85 T HN 0.500 nan 8.240 nan 0.000 0.460 86 D N 3.590 123.987 120.400 -0.005 0.000 2.895 86 D HA 0.153 4.793 4.640 -0.000 0.000 0.235 86 D C 1.516 177.800 176.300 -0.028 0.000 1.205 86 D CA 0.765 54.755 54.000 -0.016 0.000 1.047 86 D CB -0.817 39.972 40.800 -0.019 0.000 1.192 86 D HN 0.909 nan 8.370 nan 0.000 0.437 98 V N 1.365 121.195 119.914 -0.140 0.000 2.715 98 V HA 0.772 4.892 4.120 -0.000 0.000 0.310 98 V C -0.275 175.600 176.094 -0.365 0.000 1.054 98 V CA -0.446 61.726 62.300 -0.213 0.000 0.928 98 V CB 2.244 33.945 31.823 -0.204 0.000 1.007 98 V HN 1.059 nan 8.190 nan 0.000 0.437 99 T N 4.359 118.741 114.554 -0.288 0.000 2.779 99 T HA 0.600 4.950 4.350 -0.000 0.000 0.280 99 T C -0.532 174.053 174.700 -0.193 0.000 0.987 99 T CA -0.088 61.858 62.100 -0.257 0.000 0.966 99 T CB 0.521 69.337 68.868 -0.087 0.000 0.933 99 T HN 0.292 nan 8.240 nan 0.000 0.442 100 F N 2.514 122.503 119.950 0.065 0.000 2.384 100 F HA 0.562 5.089 4.527 -0.000 0.000 0.338 100 F C 0.972 176.835 175.800 0.106 0.000 1.103 100 F CA -0.765 57.286 58.000 0.086 0.000 1.157 100 F CB 0.920 39.956 39.000 0.060 0.000 1.167 100 F HN 0.356 nan 8.300 nan 0.000 0.529 101 V N 1.027 121.156 119.914 0.360 0.000 3.165 101 V HA 0.601 4.721 4.120 -0.000 0.000 0.307 101 V C 0.014 176.307 176.094 0.332 0.000 1.281 101 V CA -1.023 61.441 62.300 0.274 0.000 1.056 101 V CB 2.075 34.018 31.823 0.199 0.000 1.178 101 V HN 0.762 nan 8.190 nan 0.000 0.475 102 R N -0.334 120.337 120.500 0.284 0.000 2.476 102 R HA 0.385 4.725 4.340 -0.000 0.000 0.276 102 R C 0.666 177.134 176.300 0.282 0.000 0.941 102 R CA 0.455 56.763 56.100 0.346 0.000 1.088 102 R CB 0.828 31.260 30.300 0.220 0.000 1.216 102 R HN 0.772 nan 8.270 nan 0.000 0.533 103 S N 0.839 116.611 115.700 0.119 0.000 2.430 103 S HA 0.078 4.548 4.470 -0.000 0.000 0.289 103 S C 1.030 175.362 174.600 -0.448 0.000 1.143 103 S CA -0.584 57.565 58.200 -0.085 0.000 1.067 103 S CB 0.840 64.020 63.200 -0.033 0.000 0.964 103 S HN 0.302 nan 8.310 nan 0.000 0.485 104 L N 5.404 126.206 121.223 -0.702 0.000 2.083 104 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 104 L C 2.191 178.779 176.870 -0.470 0.000 1.083 104 L CA 2.022 56.249 54.840 -1.021 0.000 0.752 104 L CB -0.660 40.929 42.059 -0.783 0.000 0.899 104 L HN 0.877 nan 8.230 nan 0.000 0.433 105 E N -0.655 119.384 120.200 -0.268 0.000 2.077 105 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 105 E C 1.968 178.577 176.600 0.014 0.000 0.989 105 E CA 1.180 57.526 56.400 -0.090 0.000 0.800 105 E CB 0.034 29.681 29.700 -0.088 0.000 0.746 105 E HN 0.555 nan 8.360 nan 0.000 0.452 106 E N 0.634 120.812 120.200 -0.037 0.000 2.110 106 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 106 E C 1.678 178.286 176.600 0.012 0.000 0.988 106 E CA 1.125 57.532 56.400 0.012 0.000 0.804 106 E CB -0.214 29.499 29.700 0.022 0.000 0.745 106 E HN 0.323 nan 8.360 nan 0.000 0.458 107 D N 0.076 120.459 120.400 -0.029 0.000 2.144 107 D HA -0.088 4.551 4.640 -0.000 0.000 0.200 107 D C 2.090 178.411 176.300 0.035 0.000 0.978 107 D CA 0.695 54.720 54.000 0.042 0.000 0.833 107 D CB 0.061 40.917 40.800 0.092 0.000 0.961 107 D HN 0.074 nan 8.370 nan 0.000 0.470 108 L N 0.099 121.339 121.223 0.028 0.000 2.072 108 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 108 L C 2.567 179.367 176.870 -0.117 0.000 1.079 108 L CA 0.785 55.658 54.840 0.056 0.000 0.752 108 L CB -0.569 41.625 42.059 0.226 0.000 0.906 108 L HN 0.014 nan 8.230 nan 0.000 0.436 109 K N 1.361 121.687 120.400 -0.123 0.000 2.228 109 K HA -0.227 4.093 4.320 -0.000 0.000 0.205 109 K C 1.937 178.358 176.600 -0.298 0.000 1.045 109 K CA 1.851 57.908 56.287 -0.383 0.000 0.931 109 K CB 0.025 32.475 32.500 -0.084 0.000 0.727 109 K HN 0.371 nan 8.250 nan 0.000 0.458 110 R N -0.011 120.396 120.500 -0.155 0.000 2.359 110 R HA 0.116 4.456 4.340 -0.000 0.000 0.231 110 R C 0.056 176.286 176.300 -0.117 0.000 0.913 110 R CA -0.106 55.926 56.100 -0.112 0.000 1.075 110 R CB 0.118 30.394 30.300 -0.040 0.000 1.087 110 R HN -0.070 nan 8.270 nan 0.000 0.515 111 R N 1.281 121.689 120.500 -0.153 0.000 2.532 111 R HA 0.091 4.431 4.340 -0.000 0.000 0.272 111 R C 0.063 176.233 176.300 -0.217 0.000 1.032 111 R CA -0.202 55.822 56.100 -0.126 0.000 1.089 111 R CB 0.780 31.036 30.300 -0.073 0.000 1.098 111 R HN 0.192 nan 8.270 nan 0.000 0.526 112 D N 1.354 121.596 120.400 -0.263 0.000 2.078 112 D HA -0.148 4.492 4.640 -0.000 0.000 0.193 112 D C 0.228 176.040 176.300 -0.815 0.000 0.990 112 D CA 1.514 55.142 54.000 -0.619 0.000 0.827 112 D CB -0.140 40.190 40.800 -0.783 0.000 0.975 112 D HN 0.311 nan 8.370 nan 0.000 0.451 113 F N -0.209 119.736 119.950 -0.008 0.000 2.593 113 F HA 0.410 4.937 4.527 -0.000 0.000 0.320 113 F C 0.991 176.766 175.800 -0.041 0.000 1.060 113 F CA -1.290 56.695 58.000 -0.025 0.000 0.940 113 F CB 1.537 40.520 39.000 -0.029 0.000 1.268 113 F HN -0.198 nan 8.300 nan 0.000 0.475 117 A N 0.663 123.529 122.820 0.076 0.000 2.545 117 A HA 0.485 4.805 4.320 -0.000 0.000 0.277 117 A C 0.462 178.131 177.584 0.142 0.000 1.301 117 A CA -0.174 51.917 52.037 0.090 0.000 0.935 117 A CB -0.218 18.807 19.000 0.041 0.000 1.093 117 A HN 0.128 nan 8.150 nan 0.000 0.519 118 I N -0.611 120.027 120.570 0.114 0.000 2.934 118 I HA 0.660 4.830 4.170 -0.000 0.000 0.315 118 I C 0.606 176.781 176.117 0.098 0.000 0.997 118 I CA -0.522 60.836 61.300 0.098 0.000 1.184 118 I CB 1.699 39.748 38.000 0.081 0.000 1.400 118 I HN 0.217 nan 8.210 nan 0.000 0.549 122 E N -0.495 119.587 120.200 -0.197 0.000 2.273 122 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 122 E C 0.398 176.792 176.600 -0.343 0.000 1.002 122 E CA 1.322 57.508 56.400 -0.356 0.000 0.828 122 E CB -0.467 28.881 29.700 -0.586 0.000 0.747 122 E HN 0.539 nan 8.360 nan 0.000 0.491 123 Y N -0.456 119.883 120.300 0.064 0.000 2.457 123 Y HA 0.347 4.897 4.550 -0.000 0.000 0.263 123 Y C 1.569 177.504 175.900 0.059 0.000 1.164 123 Y CA 0.086 58.221 58.100 0.057 0.000 1.274 123 Y CB 1.147 39.632 38.460 0.042 0.000 1.097 123 Y HN 0.239 nan 8.280 nan 0.000 0.523 124 G N 0.151 109.047 108.800 0.160 0.000 2.157 124 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 124 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 124 G C 0.110 175.063 174.900 0.088 0.000 0.979 124 G CA 0.177 45.335 45.100 0.097 0.000 0.650 124 G HN 0.245 nan 8.290 nan 0.000 0.529 125 T N 2.481 117.115 114.554 0.134 0.000 2.779 125 T HA 0.495 4.845 4.350 -0.000 0.000 0.296 125 T C 0.814 175.557 174.700 0.073 0.000 0.938 125 T CA -0.201 61.958 62.100 0.098 0.000 1.119 125 T CB 1.173 70.113 68.868 0.120 0.000 0.891 125 T HN 0.194 nan 8.240 nan 0.000 0.526 126 I N 4.212 124.804 120.570 0.036 0.000 2.471 126 I HA 0.201 4.371 4.170 -0.000 0.000 0.286 126 I C 0.438 176.557 176.117 0.003 0.000 1.079 126 I CA -0.927 60.385 61.300 0.020 0.000 1.398 126 I CB -0.174 37.832 38.000 0.009 0.000 1.403 126 I HN 0.572 nan 8.210 nan 0.000 0.530 127 I N 6.305 126.865 120.570 -0.015 0.000 2.312 127 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 127 I C -0.163 175.915 176.117 -0.065 0.000 1.008 127 I CA 0.086 61.344 61.300 -0.069 0.000 1.226 127 I CB 0.876 38.787 38.000 -0.148 0.000 1.371 127 I HN 0.432 nan 8.210 nan 0.000 0.468 128 D N 8.337 128.691 120.400 -0.077 0.000 2.405 128 D HA 0.354 4.994 4.640 -0.000 0.000 0.264 128 D C -2.045 174.164 176.300 -0.152 0.000 1.240 128 D CA -1.575 52.389 54.000 -0.060 0.000 0.893 128 D CB 1.276 42.068 40.800 -0.014 0.000 1.198 128 D HN 0.155 nan 8.370 nan 0.000 0.514 129 P HA 0.213 nan 4.420 nan 0.000 0.249 129 P C 0.199 176.966 177.300 -0.889 0.000 1.229 129 P CA 0.266 62.981 63.100 -0.641 0.000 0.788 129 P CB 0.012 31.181 31.700 -0.886 0.000 1.072 130 F N -1.574 118.361 119.950 -0.025 0.000 2.683 130 F HA 0.429 4.956 4.527 -0.000 0.000 0.306 130 F C 1.450 177.247 175.800 -0.006 0.000 1.102 130 F CA -0.139 57.851 58.000 -0.016 0.000 1.244 130 F CB -0.009 38.982 39.000 -0.014 0.000 1.029 130 F HN -0.093 nan 8.300 nan 0.000 0.545 131 G N 0.923 109.772 108.800 0.082 0.000 2.225 131 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.264 131 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.264 131 G C 1.287 176.236 174.900 0.081 0.000 1.060 131 G CA 0.211 45.346 45.100 0.059 0.000 0.833 131 G HN 0.641 nan 8.290 nan 0.000 0.498 132 G N -0.155 108.708 108.800 0.105 0.000 2.404 132 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 132 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 132 G C 1.560 176.506 174.900 0.076 0.000 1.174 132 G CA 1.434 46.596 45.100 0.104 0.000 0.780 132 G HN 0.655 nan 8.290 nan 0.000 0.537 133 R N -0.137 120.396 120.500 0.056 0.000 2.103 133 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 133 R C 2.520 178.834 176.300 0.025 0.000 1.142 133 R CA 1.618 57.742 56.100 0.040 0.000 0.960 133 R CB -0.157 30.158 30.300 0.024 0.000 0.858 133 R HN 0.225 nan 8.270 nan 0.000 0.439 134 E N 0.202 120.411 120.200 0.016 0.000 2.051 134 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 134 E C 1.780 178.367 176.600 -0.021 0.000 0.991 134 E CA 1.639 58.037 56.400 -0.004 0.000 0.799 134 E CB -0.361 29.339 29.700 0.000 0.000 0.748 134 E HN 0.418 nan 8.360 nan 0.000 0.449 135 A N 0.555 123.376 122.820 0.001 0.000 2.024 135 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 135 A C 2.409 179.946 177.584 -0.078 0.000 1.164 135 A CA 1.296 53.322 52.037 -0.018 0.000 0.643 135 A CB -0.569 18.462 19.000 0.051 0.000 0.806 135 A HN 0.293 nan 8.150 nan 0.000 0.451 136 I N -1.589 118.982 120.570 0.002 0.000 2.233 136 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 136 I C 2.688 178.740 176.117 -0.109 0.000 1.093 136 I CA 1.094 62.410 61.300 0.027 0.000 1.380 136 I CB -0.337 37.747 38.000 0.140 0.000 1.067 136 I HN 0.322 nan 8.210 nan 0.000 0.413 137 R N 0.967 121.426 120.500 -0.068 0.000 2.103 137 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 137 R C 2.287 178.499 176.300 -0.146 0.000 1.142 137 R CA 1.515 57.568 56.100 -0.079 0.000 0.960 137 R CB -0.060 30.213 30.300 -0.045 0.000 0.858 137 R HN 0.291 nan 8.270 nan 0.000 0.439 138 R N 0.003 120.390 120.500 -0.188 0.000 2.240 138 R HA 0.082 4.422 4.340 -0.000 0.000 0.203 138 R C 0.120 176.185 176.300 -0.392 0.000 1.011 138 R CA 0.172 56.141 56.100 -0.219 0.000 1.007 138 R CB 0.146 30.353 30.300 -0.156 0.000 0.911 138 R HN 0.234 nan 8.270 nan 0.000 0.468 139 R N 0.353 120.425 120.500 -0.713 0.000 3.184 139 R HA -0.134 4.206 4.340 -0.000 0.000 0.257 139 R C -0.982 174.682 176.300 -1.061 0.000 0.999 139 R CA 0.494 55.662 56.100 -1.553 0.000 0.670 139 R CB -2.142 27.591 30.300 -0.945 0.000 1.197 139 R HN 0.188 nan 8.270 nan 0.000 0.419 140 I N 1.201 121.386 120.570 -0.641 0.000 2.498 140 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 140 I C 0.417 176.601 176.117 0.111 0.000 1.032 140 I CA -1.024 60.188 61.300 -0.147 0.000 1.073 140 I CB 2.026 39.963 38.000 -0.105 0.000 1.251 140 I HN 0.058 nan 8.210 nan 0.000 0.426 141 I N 6.339 126.979 120.570 0.117 0.000 2.301 141 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 141 I C 0.139 176.276 176.117 0.033 0.000 1.046 141 I CA -0.026 61.272 61.300 -0.003 0.000 1.282 141 I CB 0.463 38.336 38.000 -0.212 0.000 1.409 141 I HN 0.463 nan 8.210 nan 0.000 0.484 142 R N 4.290 124.869 120.500 0.131 0.000 2.561 142 R HA 0.437 4.777 4.340 -0.000 0.000 0.297 142 R C -0.627 175.862 176.300 0.315 0.000 0.969 142 R CA -0.557 55.648 56.100 0.176 0.000 0.879 142 R CB 1.686 32.044 30.300 0.097 0.000 1.178 142 R HN 0.523 nan 8.270 nan 0.000 0.445 143 T N 2.564 117.287 114.554 0.281 0.000 2.946 143 T HA 0.017 4.367 4.350 -0.000 0.000 0.311 143 T C -0.008 174.675 174.700 -0.028 0.000 1.063 143 T CA 0.049 62.212 62.100 0.106 0.000 1.139 143 T CB 0.528 69.329 68.868 -0.111 0.000 0.994 143 T HN 0.269 nan 8.240 nan 0.000 0.547 144 V N 4.548 124.376 119.914 -0.142 0.000 2.387 144 V HA 0.529 4.649 4.120 -0.000 0.000 0.260 144 V C 1.169 177.133 176.094 -0.216 0.000 1.054 144 V CA 0.657 62.827 62.300 -0.216 0.000 0.967 144 V CB -0.503 31.090 31.823 -0.382 0.000 1.036 144 V HN 1.299 nan 8.190 nan 0.000 0.481 145 G N 5.114 113.829 108.800 -0.143 0.000 2.527 145 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.227 145 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.227 145 G C -0.217 174.617 174.900 -0.111 0.000 1.291 145 G CA -0.009 45.025 45.100 -0.111 0.000 0.904 145 G HN 0.922 nan 8.290 nan 0.000 0.577 146 E N 1.411 121.543 120.200 -0.112 0.000 2.292 146 E HA 0.571 4.921 4.350 -0.000 0.000 0.265 146 E C 1.519 177.996 176.600 -0.206 0.000 1.093 146 E CA 1.389 57.716 56.400 -0.121 0.000 0.922 146 E CB 0.548 30.195 29.700 -0.088 0.000 1.001 146 E HN 1.475 nan 8.360 nan 0.000 0.444 147 A N 5.604 128.284 122.820 -0.235 0.000 1.915 147 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 147 A C 1.813 179.078 177.584 -0.532 0.000 1.198 147 A CA 2.128 53.903 52.037 -0.436 0.000 0.647 147 A CB -0.538 18.296 19.000 -0.276 0.000 0.825 147 A HN 0.812 nan 8.150 nan 0.000 0.456 148 E N -0.834 119.221 120.200 -0.241 0.000 2.031 148 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 148 E C 2.203 178.745 176.600 -0.096 0.000 0.994 148 E CA 1.274 57.603 56.400 -0.118 0.000 0.800 148 E CB -0.233 29.442 29.700 -0.042 0.000 0.752 148 E HN 0.600 nan 8.360 nan 0.000 0.447 149 K N 0.618 120.955 120.400 -0.106 0.000 2.063 149 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 149 K C 2.198 178.756 176.600 -0.071 0.000 1.048 149 K CA 0.939 57.183 56.287 -0.071 0.000 0.928 149 K CB 0.107 32.563 32.500 -0.073 0.000 0.713 149 K HN -0.074 nan 8.250 nan 0.000 0.442 150 R N 0.139 120.549 120.500 -0.150 0.000 2.073 150 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 150 R C 2.229 178.570 176.300 0.067 0.000 1.134 150 R CA 1.357 57.385 56.100 -0.119 0.000 0.952 150 R CB -1.045 29.100 30.300 -0.258 0.000 0.850 150 R HN 0.360 nan 8.270 nan 0.000 0.433 151 F N 0.457 120.389 119.950 -0.031 0.000 2.365 151 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 151 F C 2.471 178.258 175.800 -0.022 0.000 1.090 151 F CA 0.303 58.294 58.000 -0.015 0.000 1.408 151 F CB -0.061 38.944 39.000 0.008 0.000 1.060 151 F HN 0.033 nan 8.300 nan 0.000 0.534 152 R N 0.505 121.093 120.500 0.147 0.000 2.093 152 R HA -0.104 4.236 4.340 -0.000 0.000 0.224 152 R C 1.879 178.199 176.300 0.034 0.000 1.101 152 R CA 1.064 57.204 56.100 0.066 0.000 0.979 152 R CB -0.200 30.118 30.300 0.029 0.000 0.877 152 R HN 0.321 nan 8.270 nan 0.000 0.441 153 E N -0.070 120.147 120.200 0.028 0.000 2.110 153 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 153 E C -0.161 176.444 176.600 0.008 0.000 0.988 153 E CA 0.961 57.362 56.400 0.003 0.000 0.804 153 E CB 0.156 29.848 29.700 -0.013 0.000 0.745 153 E HN 0.083 nan 8.360 nan 0.000 0.458 154 D N -2.025 118.397 120.400 0.038 0.000 2.362 154 D HA 0.201 4.841 4.640 -0.000 0.000 0.232 154 D C 0.020 176.345 176.300 0.042 0.000 1.329 154 D CA 0.080 54.096 54.000 0.026 0.000 0.944 154 D CB 0.574 41.381 40.800 0.012 0.000 1.471 154 D HN -0.025 nan 8.370 nan 0.000 0.533 155 A N 2.737 125.568 122.820 0.019 0.000 2.032 155 A HA -0.159 4.161 4.320 -0.000 0.000 0.221 155 A C 1.990 179.527 177.584 -0.079 0.000 1.165 155 A CA 1.153 53.174 52.037 -0.028 0.000 0.645 155 A CB -0.346 18.635 19.000 -0.032 0.000 0.807 155 A HN 0.575 nan 8.150 nan 0.000 0.453 156 L N -0.362 120.841 121.223 -0.033 0.000 2.261 156 L HA -0.083 4.257 4.340 -0.000 0.000 0.216 156 L C 1.433 178.290 176.870 -0.022 0.000 1.114 156 L CA 1.084 55.907 54.840 -0.028 0.000 0.777 156 L CB -0.552 41.505 42.059 -0.002 0.000 0.910 156 L HN 0.350 nan 8.230 nan 0.000 0.440 161 A N 1.457 124.431 122.820 0.257 0.000 1.903 161 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 161 A C 2.061 179.638 177.584 -0.012 0.000 1.191 161 A CA 2.267 54.304 52.037 -0.000 0.000 0.638 161 A CB -0.628 18.441 19.000 0.116 0.000 0.823 161 A HN 0.078 nan 8.150 nan 0.000 0.451 162 V N 0.862 120.769 119.914 -0.011 0.000 2.307 162 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 162 V C 2.713 178.770 176.094 -0.063 0.000 1.045 162 V CA 2.280 64.562 62.300 -0.030 0.000 1.024 162 V CB -0.947 30.859 31.823 -0.028 0.000 0.651 162 V HN 0.842 nan 8.190 nan 0.000 0.449 163 R N -0.037 120.385 120.500 -0.130 0.000 2.120 163 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 163 R C 2.210 178.397 176.300 -0.188 0.000 1.123 163 R CA 2.057 58.037 56.100 -0.201 0.000 0.975 163 R CB -0.753 29.366 30.300 -0.303 0.000 0.866 163 R HN 0.422 nan 8.270 nan 0.000 0.446 164 F N 1.029 120.917 119.950 -0.102 0.000 2.234 164 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 164 F C 2.399 178.106 175.800 -0.155 0.000 1.087 164 F CA 0.909 58.815 58.000 -0.158 0.000 1.340 164 F CB 0.016 38.868 39.000 -0.246 0.000 1.031 164 F HN -0.154 nan 8.300 nan 0.000 0.500 165 V N -1.008 118.941 119.914 0.058 0.000 2.255 165 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 165 V C 2.422 178.546 176.094 0.049 0.000 1.051 165 V CA 2.171 64.484 62.300 0.021 0.000 1.018 165 V CB -1.063 30.762 31.823 0.002 0.000 0.641 165 V HN 0.388 nan 8.190 nan 0.000 0.445 166 S N -1.077 114.647 115.700 0.041 0.000 2.399 166 S HA -0.231 4.239 4.470 -0.000 0.000 0.231 166 S C 1.978 176.680 174.600 0.170 0.000 1.022 166 S CA 1.943 60.195 58.200 0.086 0.000 0.983 166 S CB -0.192 62.982 63.200 -0.044 0.000 0.803 166 S HN 0.718 nan 8.310 nan 0.000 0.480 167 E N -0.584 119.684 120.200 0.113 0.000 2.190 167 E HA 0.141 4.491 4.350 -0.000 0.000 0.191 167 E C 1.198 177.917 176.600 0.199 0.000 0.978 167 E CA 0.685 57.157 56.400 0.120 0.000 0.839 167 E CB 0.193 29.935 29.700 0.070 0.000 0.787 167 E HN 0.505 nan 8.360 nan 0.000 0.473 168 L N -1.669 119.637 121.223 0.139 0.000 2.858 168 L HA 0.390 4.730 4.340 -0.000 0.000 0.251 168 L C 1.206 178.108 176.870 0.054 0.000 1.149 168 L CA 0.128 54.997 54.840 0.049 0.000 0.955 168 L CB 0.922 42.701 42.059 -0.466 0.000 1.289 168 L HN 0.071 nan 8.230 nan 0.000 0.542 169 G N 0.688 109.355 108.800 -0.222 0.000 2.269 169 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.277 169 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.277 169 G C 0.344 175.099 174.900 -0.242 0.000 1.008 169 G CA 0.164 44.673 45.100 -0.985 0.000 0.774 169 G HN 0.302 nan 8.290 nan 0.000 0.511 170 F N 0.263 120.060 119.950 -0.255 0.000 2.485 170 F HA 0.428 4.955 4.527 -0.000 0.000 0.327 170 F C 1.130 176.831 175.800 -0.164 0.000 1.203 170 F CA -0.325 57.572 58.000 -0.172 0.000 1.295 170 F CB 0.680 39.606 39.000 -0.124 0.000 1.191 170 F HN 0.303 nan 8.300 nan 0.000 0.588 171 A N 2.106 124.943 122.820 0.028 0.000 2.320 171 A HA 0.607 4.927 4.320 -0.000 0.000 0.334 171 A C -0.809 176.784 177.584 0.014 0.000 1.147 171 A CA -0.752 51.281 52.037 -0.007 0.000 0.820 171 A CB 0.887 19.861 19.000 -0.044 0.000 1.218 171 A HN 0.698 nan 8.150 nan 0.000 0.482 172 L N 1.741 122.972 121.223 0.014 0.000 2.416 172 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 172 L C 1.095 177.981 176.870 0.026 0.000 1.161 172 L CA -0.340 54.516 54.840 0.026 0.000 0.845 172 L CB 1.013 43.097 42.059 0.042 0.000 1.119 172 L HN 0.874 nan 8.230 nan 0.000 0.464 173 A N 5.697 128.538 122.820 0.035 0.000 2.483 173 A HA 0.225 4.545 4.320 -0.000 0.000 0.238 173 A C -1.580 176.027 177.584 0.037 0.000 1.070 173 A CA -0.974 51.080 52.037 0.029 0.000 0.770 173 A CB -0.033 18.988 19.000 0.035 0.000 1.008 173 A HN 0.623 nan 8.150 nan 0.000 0.497 174 P HA -0.208 nan 4.420 nan 0.000 0.214 174 P C 0.517 177.841 177.300 0.039 0.000 1.163 174 P CA 1.980 65.097 63.100 0.029 0.000 0.889 174 P CB -0.044 31.667 31.700 0.017 0.000 0.790 175 D N -2.020 118.400 120.400 0.033 0.000 2.183 175 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 175 D C 1.568 177.895 176.300 0.046 0.000 0.969 175 D CA 1.305 55.324 54.000 0.031 0.000 0.842 175 D CB -1.680 39.128 40.800 0.013 0.000 0.957 175 D HN 0.094 nan 8.370 nan 0.000 0.484 176 T N 0.332 114.924 114.554 0.063 0.000 2.708 176 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 176 T C 1.688 176.513 174.700 0.208 0.000 1.037 176 T CA 1.502 63.671 62.100 0.116 0.000 1.146 176 T CB -0.313 68.647 68.868 0.153 0.000 0.865 176 T HN 0.351 nan 8.240 nan 0.000 0.435 177 E N 0.614 120.903 120.200 0.148 0.000 2.049 177 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 177 E C 2.450 179.130 176.600 0.133 0.000 1.007 177 E CA 1.124 57.605 56.400 0.135 0.000 0.809 177 E CB -0.051 29.699 29.700 0.083 0.000 0.749 177 E HN 0.243 nan 8.360 nan 0.000 0.450 178 Q N 0.067 119.928 119.800 0.101 0.000 2.045 178 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 178 Q C 2.188 178.257 176.000 0.115 0.000 0.991 178 Q CA 1.760 57.616 55.803 0.087 0.000 0.851 178 Q CB -0.642 28.132 28.738 0.061 0.000 0.911 178 Q HN 0.427 nan 8.270 nan 0.000 0.418 179 A N 0.691 123.594 122.820 0.140 0.000 1.927 179 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 179 A C 2.188 179.951 177.584 0.299 0.000 1.185 179 A CA 1.730 53.882 52.037 0.192 0.000 0.639 179 A CB -0.850 18.230 19.000 0.133 0.000 0.820 179 A HN 0.411 nan 8.150 nan 0.000 0.451 180 I N -0.377 120.389 120.570 0.328 0.000 2.127 180 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 180 I C 2.320 178.496 176.117 0.098 0.000 1.075 180 I CA 1.526 62.927 61.300 0.169 0.000 1.334 180 I CB -0.459 37.595 38.000 0.091 0.000 1.040 180 I HN 0.186 nan 8.210 nan 0.000 0.405 181 V N -0.011 119.963 119.914 0.101 0.000 2.407 181 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 181 V C 2.321 178.463 176.094 0.080 0.000 1.055 181 V CA 1.714 64.064 62.300 0.084 0.000 1.049 181 V CB -0.801 31.067 31.823 0.076 0.000 0.662 181 V HN 0.468 nan 8.190 nan 0.000 0.455 182 Q N -0.105 119.747 119.800 0.087 0.000 2.230 182 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 182 Q C 1.152 177.192 176.000 0.066 0.000 0.963 182 Q CA 0.929 56.776 55.803 0.074 0.000 0.866 182 Q CB 0.067 28.849 28.738 0.073 0.000 0.931 182 Q HN 0.611 nan 8.270 nan 0.000 0.452 183 N N -1.098 117.649 118.700 0.079 0.000 2.235 183 N HA 0.183 4.923 4.740 -0.000 0.000 0.231 183 N C 0.568 176.052 175.510 -0.044 0.000 1.177 183 N CA 0.391 53.471 53.050 0.050 0.000 0.874 183 N CB 0.765 39.337 38.487 0.141 0.000 1.097 183 N HN 0.101 nan 8.380 nan 0.000 0.518 184 A N 2.351 125.139 122.820 -0.054 0.000 1.896 184 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 184 A C -0.336 176.934 177.584 -0.524 0.000 1.206 184 A CA 1.751 53.700 52.037 -0.146 0.000 0.647 184 A CB -1.470 17.564 19.000 0.055 0.000 0.828 184 A HN 0.160 nan 8.150 nan 0.000 0.455 185 P HA -0.180 nan 4.420 nan 0.000 0.216 185 P C 1.266 178.152 177.300 -0.690 0.000 1.153 185 P CA 1.216 63.692 63.100 -1.040 0.000 0.858 185 P CB -0.371 31.117 31.700 -0.353 0.000 0.789 186 L N -1.884 119.155 121.223 -0.306 0.000 2.456 186 L HA -0.192 4.148 4.340 -0.000 0.000 0.225 186 L C 2.433 179.241 176.870 -0.102 0.000 1.142 186 L CA 0.876 55.669 54.840 -0.078 0.000 0.796 186 L CB -1.205 40.853 42.059 -0.001 0.000 0.920 186 L HN 0.018 nan 8.230 nan 0.000 0.446 187 L N 0.494 121.572 121.223 -0.242 0.000 2.012 187 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 187 L C 2.772 179.562 176.870 -0.134 0.000 1.073 187 L CA 1.588 56.334 54.840 -0.156 0.000 0.748 187 L CB -0.628 41.353 42.059 -0.129 0.000 0.891 187 L HN 0.381 nan 8.230 nan 0.000 0.431 188 A N -1.496 121.196 122.820 -0.212 0.000 2.272 188 A HA -0.209 4.111 4.320 -0.000 0.000 0.213 188 A C 1.720 179.147 177.584 -0.262 0.000 1.183 188 A CA 1.058 52.978 52.037 -0.196 0.000 0.719 188 A CB -0.741 18.166 19.000 -0.156 0.000 0.771 188 A HN 0.512 nan 8.150 nan 0.000 0.484 189 H N -0.670 118.367 119.070 -0.054 0.000 2.544 189 H HA 0.155 4.710 4.556 -0.000 0.000 0.269 189 H C 0.286 175.590 175.328 -0.041 0.000 0.970 189 H CA 0.120 56.142 56.048 -0.044 0.000 1.219 189 H CB 0.098 29.832 29.762 -0.046 0.000 1.421 189 H HN 0.291 nan 8.280 nan 0.000 0.555 190 I N 2.790 123.386 120.570 0.044 0.000 2.441 190 I HA -0.021 4.149 4.170 -0.000 0.000 0.287 190 I C 0.990 177.101 176.117 -0.009 0.000 1.049 190 I CA -0.403 60.905 61.300 0.013 0.000 1.381 190 I CB 0.639 38.638 38.000 -0.003 0.000 1.409 190 I HN 0.034 nan 8.210 nan 0.000 0.523 191 S N 5.435 121.131 115.700 -0.006 0.000 2.533 191 S HA 0.179 4.649 4.470 -0.000 0.000 0.282 191 S C 1.394 175.981 174.600 -0.023 0.000 1.304 191 S CA -0.830 57.359 58.200 -0.017 0.000 1.063 191 S CB 1.224 64.417 63.200 -0.010 0.000 0.881 191 S HN 0.392 nan 8.310 nan 0.000 0.493 192 V N 3.384 123.269 119.914 -0.047 0.000 2.252 192 V HA -0.303 3.817 4.120 -0.000 0.000 0.255 192 V C 2.607 178.706 176.094 0.008 0.000 1.071 192 V CA 2.642 64.906 62.300 -0.060 0.000 1.050 192 V CB -1.499 30.257 31.823 -0.112 0.000 0.654 192 V HN 0.943 nan 8.190 nan 0.000 0.448 193 E N -0.252 119.954 120.200 0.010 0.000 2.136 193 E HA -0.217 4.133 4.350 -0.000 0.000 0.208 193 E C 1.596 178.229 176.600 0.055 0.000 1.035 193 E CA 1.377 57.798 56.400 0.034 0.000 0.838 193 E CB -0.223 29.486 29.700 0.014 0.000 0.748 193 E HN 0.539 nan 8.360 nan 0.000 0.459 201 K N 1.849 122.151 120.400 -0.163 0.000 2.000 201 K HA -0.139 4.181 4.320 -0.000 0.000 0.218 201 K C 2.249 178.729 176.600 -0.201 0.000 1.053 201 K CA 1.950 58.139 56.287 -0.163 0.000 0.946 201 K CB -0.305 32.099 32.500 -0.161 0.000 0.723 201 K HN 0.052 nan 8.250 nan 0.000 0.446 202 L N 1.216 122.305 121.223 -0.223 0.000 2.034 202 L HA -0.281 4.059 4.340 -0.000 0.000 0.217 202 L C 2.094 178.780 176.870 -0.308 0.000 1.077 202 L CA 1.517 56.214 54.840 -0.239 0.000 0.769 202 L CB -0.241 41.681 42.059 -0.229 0.000 0.890 202 L HN 0.247 nan 8.230 nan 0.000 0.435 203 L N -0.789 120.191 121.223 -0.404 0.000 2.187 203 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 203 L C 2.098 178.806 176.870 -0.269 0.000 1.100 203 L CA 1.061 55.618 54.840 -0.471 0.000 0.765 203 L CB -0.800 40.912 42.059 -0.578 0.000 0.904 203 L HN 0.427 nan 8.230 nan 0.000 0.437 204 G N -0.685 107.990 108.800 -0.208 0.000 3.233 204 G HA2 0.228 4.188 3.960 -0.000 0.000 0.234 204 G HA3 0.228 4.188 3.960 -0.000 0.000 0.234 204 G C 0.715 175.556 174.900 -0.098 0.000 1.137 204 G CA 0.173 45.199 45.100 -0.123 0.000 0.763 204 G HN 0.332 nan 8.290 nan 0.000 0.549 205 G N 0.654 109.385 108.800 -0.115 0.000 2.544 205 G HA2 0.379 4.339 3.960 -0.000 0.000 0.242 205 G HA3 0.379 4.339 3.960 -0.000 0.000 0.242 205 G C -1.200 173.657 174.900 -0.072 0.000 1.247 205 G CA -0.711 44.348 45.100 -0.068 0.000 0.840 205 G HN -0.024 nan 8.290 nan 0.000 0.578 206 P HA 0.031 nan 4.420 nan 0.000 0.225 206 P C 0.731 177.782 177.300 -0.414 0.000 1.156 206 P CA 0.818 63.746 63.100 -0.287 0.000 0.787 206 P CB 0.165 31.595 31.700 -0.450 0.000 0.802 207 F N -1.329 118.626 119.950 0.010 0.000 2.668 207 F HA 0.392 4.919 4.527 -0.000 0.000 0.297 207 F C 1.996 177.771 175.800 -0.042 0.000 1.124 207 F CA -0.351 57.655 58.000 0.010 0.000 1.353 207 F CB -0.636 38.376 39.000 0.020 0.000 0.992 207 F HN -0.131 nan 8.300 nan 0.000 0.524 208 A N 0.725 123.548 122.820 0.005 0.000 1.958 208 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 208 A C 2.522 179.979 177.584 -0.212 0.000 1.178 208 A CA 1.982 53.899 52.037 -0.199 0.000 0.642 208 A CB -0.966 17.806 19.000 -0.380 0.000 0.816 208 A HN 0.398 nan 8.150 nan 0.000 0.453 209 A N 0.435 123.257 122.820 0.002 0.000 1.997 209 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 209 A C 2.118 179.767 177.584 0.107 0.000 1.172 209 A CA 1.997 54.123 52.037 0.148 0.000 0.645 209 A CB -0.439 18.717 19.000 0.259 0.000 0.813 209 A HN 0.799 nan 8.150 nan 0.000 0.454 210 R N -1.948 118.613 120.500 0.103 0.000 2.397 210 R HA 0.589 4.929 4.340 -0.000 0.000 0.241 210 R C 1.582 177.898 176.300 0.025 0.000 0.914 210 R CA 0.821 56.968 56.100 0.078 0.000 1.071 210 R CB -0.084 30.274 30.300 0.097 0.000 1.116 210 R HN 0.222 nan 8.270 nan 0.000 0.524 211 A N 1.492 124.300 122.820 -0.019 0.000 1.943 211 A HA 0.156 4.476 4.320 -0.000 0.000 0.213 211 A C 2.011 179.545 177.584 -0.082 0.000 1.181 211 A CA 0.368 52.374 52.037 -0.052 0.000 0.653 211 A CB -0.234 18.717 19.000 -0.082 0.000 0.833 211 A HN 0.236 nan 8.150 nan 0.000 0.451 212 L N -0.212 120.927 121.223 -0.140 0.000 2.017 212 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 212 L C -0.518 176.337 176.870 -0.026 0.000 1.073 212 L CA 1.568 56.333 54.840 -0.125 0.000 0.745 212 L CB -1.428 40.507 42.059 -0.207 0.000 0.894 212 L HN 0.221 nan 8.230 nan 0.000 0.432 213 P HA -0.201 nan 4.420 nan 0.000 0.215 213 P C 1.816 179.133 177.300 0.029 0.000 1.153 213 P CA 1.150 64.272 63.100 0.037 0.000 0.853 213 P CB 0.035 31.767 31.700 0.054 0.000 0.788 214 L N -1.051 120.183 121.223 0.018 0.000 2.079 214 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 214 L C 2.113 178.997 176.870 0.023 0.000 1.081 214 L CA 1.625 56.477 54.840 0.020 0.000 0.752 214 L CB -1.453 40.612 42.059 0.011 0.000 0.896 214 L HN -0.132 nan 8.230 nan 0.000 0.433 215 L N -0.752 120.480 121.223 0.014 0.000 2.189 215 L HA -0.211 4.128 4.340 -0.000 0.000 0.214 215 L C 2.361 179.259 176.870 0.046 0.000 1.097 215 L CA 2.009 56.866 54.840 0.028 0.000 0.764 215 L CB -1.177 40.895 42.059 0.022 0.000 0.900 215 L HN 0.402 nan 8.230 nan 0.000 0.436 216 A N -1.445 121.400 122.820 0.042 0.000 1.887 216 A HA -0.046 4.274 4.320 -0.000 0.000 0.210 216 A C 2.074 179.686 177.584 0.046 0.000 1.221 216 A CA 0.618 52.683 52.037 0.047 0.000 0.635 216 A CB -0.352 18.676 19.000 0.047 0.000 0.881 216 A HN 0.400 nan 8.150 nan 0.000 0.456 217 E N 0.573 120.799 120.200 0.043 0.000 2.333 217 E HA -0.052 4.298 4.350 -0.000 0.000 0.198 217 E C 0.783 177.413 176.600 0.049 0.000 1.007 217 E CA 1.043 57.469 56.400 0.044 0.000 0.845 217 E CB -0.264 29.460 29.700 0.040 0.000 0.766 217 E HN 0.759 nan 8.360 nan 0.000 0.507 218 T N -3.393 111.191 114.554 0.051 0.000 2.881 218 T HA 0.355 4.705 4.350 -0.000 0.000 0.278 218 T C 1.296 176.039 174.700 0.072 0.000 0.982 218 T CA -0.434 61.701 62.100 0.059 0.000 0.989 218 T CB 1.666 70.564 68.868 0.050 0.000 1.058 218 T HN 0.007 nan 8.240 nan 0.000 0.529 219 G N -0.180 108.674 108.800 0.089 0.000 2.776 219 G HA2 0.049 4.009 3.960 -0.000 0.000 0.209 219 G HA3 0.049 4.009 3.960 -0.000 0.000 0.209 219 G C 1.204 176.218 174.900 0.191 0.000 1.145 219 G CA -0.070 45.112 45.100 0.137 0.000 0.791 219 G HN 0.704 nan 8.290 nan 0.000 0.530 220 L N -0.037 121.266 121.223 0.134 0.000 2.046 220 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 220 L C 1.681 178.652 176.870 0.169 0.000 1.077 220 L CA 0.314 55.244 54.840 0.150 0.000 0.747 220 L CB -0.572 41.529 42.059 0.071 0.000 0.896 220 L HN 0.350 nan 8.230 nan 0.000 0.432 221 N N 0.623 119.386 118.700 0.105 0.000 2.237 221 N HA -0.147 4.593 4.740 -0.000 0.000 0.245 221 N C 0.749 176.248 175.510 -0.018 0.000 1.239 221 N CA 0.903 53.992 53.050 0.065 0.000 0.842 221 N CB 0.430 38.947 38.487 0.049 0.000 1.089 221 N HN 0.321 nan 8.380 nan 0.000 0.454 222 A N 2.776 125.549 122.820 -0.078 0.000 2.905 222 A HA -0.223 4.097 4.320 -0.000 0.000 0.260 222 A C -0.461 176.781 177.584 -0.570 0.000 1.398 222 A CA 1.474 53.351 52.037 -0.266 0.000 0.840 222 A CB -2.353 16.465 19.000 -0.303 0.000 1.059 222 A HN 0.866 nan 8.150 nan 0.000 0.647 223 Y N -2.130 118.141 120.300 -0.048 0.000 2.648 223 Y HA 0.400 4.950 4.550 -0.000 0.000 0.270 223 Y C 0.686 176.510 175.900 -0.126 0.000 1.043 223 Y CA -0.436 57.613 58.100 -0.086 0.000 1.238 223 Y CB 0.536 38.950 38.460 -0.077 0.000 1.385 223 Y HN 0.327 nan 8.280 nan 0.000 0.569 224 L N 3.104 124.325 121.223 -0.003 0.000 2.312 224 L HA 0.404 4.744 4.340 -0.000 0.000 0.281 224 L C -2.411 174.279 176.870 -0.300 0.000 1.070 224 L CA -2.063 52.686 54.840 -0.152 0.000 0.805 224 L CB 0.764 42.852 42.059 0.049 0.000 1.174 224 L HN -0.260 nan 8.230 nan 0.000 0.434 225 P HA -0.003 nan 4.420 nan 0.000 0.260 225 P C 0.811 177.870 177.300 -0.402 0.000 1.185 225 P CA 0.752 63.435 63.100 -0.696 0.000 0.763 225 P CB 0.599 31.541 31.700 -1.262 0.000 0.776 226 G N 2.939 111.691 108.800 -0.080 0.000 2.189 226 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 226 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 226 G C 0.310 175.439 174.900 0.381 0.000 0.975 226 G CA -0.052 45.219 45.100 0.285 0.000 0.644 226 G HN 0.522 nan 8.290 nan 0.000 0.537 227 L N 0.915 122.276 121.223 0.231 0.000 3.064 227 L HA 0.593 4.933 4.340 -0.000 0.000 0.233 227 L C 1.258 178.168 176.870 0.067 0.000 1.333 227 L CA -0.023 54.939 54.840 0.203 0.000 1.140 227 L CB 0.410 42.614 42.059 0.243 0.000 1.519 227 L HN 0.365 nan 8.230 nan 0.000 0.493 228 A N 0.007 122.849 122.820 0.037 0.000 2.396 228 A HA 0.495 4.815 4.320 -0.000 0.000 0.279 228 A C 1.432 179.009 177.584 -0.011 0.000 1.165 228 A CA 0.410 52.432 52.037 -0.026 0.000 0.824 228 A CB 0.029 19.010 19.000 -0.032 0.000 1.100 228 A HN 0.691 nan 8.150 nan 0.000 0.516 229 G N 2.476 111.260 108.800 -0.027 0.000 2.269 229 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.277 229 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.277 229 G C 0.596 175.502 174.900 0.010 0.000 1.008 229 G CA 0.782 45.875 45.100 -0.012 0.000 0.774 229 G HN 0.745 nan 8.290 nan 0.000 0.511 230 K N -0.172 120.244 120.400 0.027 0.000 2.627 230 K HA 0.149 4.468 4.320 -0.000 0.000 0.212 230 K C 1.659 178.285 176.600 0.044 0.000 1.041 230 K CA 0.414 56.723 56.287 0.037 0.000 1.205 230 K CB 0.201 32.734 32.500 0.054 0.000 0.936 230 K HN 0.530 nan 8.250 nan 0.000 0.489 231 E N 1.256 121.477 120.200 0.036 0.000 2.070 231 E HA -0.195 4.154 4.350 -0.000 0.000 0.197 231 E C 1.582 178.211 176.600 0.048 0.000 1.004 231 E CA 1.531 57.956 56.400 0.041 0.000 0.805 231 E CB 0.038 29.756 29.700 0.031 0.000 0.744 231 E HN 0.231 nan 8.360 nan 0.000 0.451 232 K N 0.382 120.808 120.400 0.044 0.000 2.032 232 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 232 K C 2.271 178.912 176.600 0.069 0.000 1.048 232 K CA 1.500 57.818 56.287 0.051 0.000 0.927 232 K CB -0.135 32.390 32.500 0.042 0.000 0.712 232 K HN 0.176 nan 8.250 nan 0.000 0.441 233 Q N 0.703 120.542 119.800 0.064 0.000 2.084 233 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 233 Q C 2.303 178.362 176.000 0.099 0.000 0.978 233 Q CA 1.221 57.071 55.803 0.078 0.000 0.844 233 Q CB -0.321 28.445 28.738 0.048 0.000 0.898 233 Q HN 0.384 nan 8.270 nan 0.000 0.426 234 L N 0.322 121.596 121.223 0.085 0.000 2.265 234 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 234 L C 2.658 179.588 176.870 0.101 0.000 1.117 234 L CA 0.880 55.772 54.840 0.086 0.000 0.782 234 L CB -0.272 41.827 42.059 0.065 0.000 0.914 234 L HN 0.177 nan 8.230 nan 0.000 0.441 235 R N -0.048 120.512 120.500 0.100 0.000 2.062 235 R HA -0.005 4.334 4.340 -0.000 0.000 0.226 235 R C 2.185 178.573 176.300 0.146 0.000 1.125 235 R CA 0.913 57.076 56.100 0.105 0.000 0.966 235 R CB -0.257 30.092 30.300 0.082 0.000 0.861 235 R HN 0.336 nan 8.270 nan 0.000 0.433 236 L N 0.596 121.918 121.223 0.165 0.000 2.362 236 L HA -0.049 4.291 4.340 -0.000 0.000 0.219 236 L C 2.468 179.551 176.870 0.356 0.000 1.134 236 L CA 0.552 55.523 54.840 0.219 0.000 0.807 236 L CB -0.565 41.623 42.059 0.215 0.000 0.927 236 L HN 0.189 nan 8.230 nan 0.000 0.447 237 A N 0.579 123.600 122.820 0.335 0.000 2.076 237 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 237 A C 2.521 180.449 177.584 0.573 0.000 1.160 237 A CA 1.479 53.786 52.037 0.450 0.000 0.653 237 A CB -0.448 18.742 19.000 0.316 0.000 0.801 237 A HN 0.405 nan 8.150 nan 0.000 0.455 238 A N -0.558 122.478 122.820 0.360 0.000 2.178 238 A HA 0.217 4.536 4.320 -0.000 0.000 0.218 238 A C 2.127 179.896 177.584 0.309 0.000 1.157 238 A CA 1.616 53.837 52.037 0.306 0.000 0.689 238 A CB -0.565 18.549 19.000 0.189 0.000 0.787 238 A HN 1.040 nan 8.150 nan 0.000 0.465 239 A N -1.856 121.149 122.820 0.308 0.000 2.218 239 A HA 0.371 4.691 4.320 -0.000 0.000 0.209 239 A C 0.260 177.851 177.584 0.012 0.000 1.168 239 A CA -0.198 51.907 52.037 0.114 0.000 0.804 239 A CB -0.236 18.756 19.000 -0.013 0.000 0.834 239 A HN 0.399 nan 8.150 nan 0.000 0.482 240 Y N 0.246 120.566 120.300 0.033 0.000 2.319 240 Y HA 0.264 4.814 4.550 -0.000 0.000 0.328 240 Y C 1.168 176.947 175.900 -0.203 0.000 1.133 240 Y CA -0.403 57.569 58.100 -0.214 0.000 1.265 240 Y CB 0.579 38.700 38.460 -0.566 0.000 1.218 240 Y HN 0.069 nan 8.280 nan 0.000 0.508 241 R N 3.438 123.887 120.500 -0.085 0.000 4.980 241 R HA -0.086 4.254 4.340 -0.000 0.000 0.190 241 R C 0.288 176.615 176.300 0.046 0.000 2.095 241 R CA 0.062 56.165 56.100 0.005 0.000 1.717 241 R CB -0.505 29.785 30.300 -0.018 0.000 1.337 241 R HN 0.889 nan 8.270 nan 0.000 0.820 242 W N 1.171 122.547 121.300 0.126 0.000 2.290 242 W HA -0.207 4.452 4.660 -0.000 0.000 0.328 242 W C -0.585 175.961 176.519 0.046 0.000 1.272 242 W CA 1.172 58.561 57.345 0.073 0.000 1.262 242 W CB -1.647 27.826 29.460 0.023 0.000 1.151 242 W HN 0.297 nan 8.180 nan 0.000 0.473 243 P HA -0.224 nan 4.420 nan 0.000 0.227 243 P C 1.133 178.545 177.300 0.186 0.000 1.145 243 P CA 1.493 64.687 63.100 0.157 0.000 0.769 243 P CB -0.473 31.286 31.700 0.097 0.000 0.769 244 W N -0.141 121.180 121.300 0.035 0.000 2.905 244 W HA 0.082 4.742 4.660 0.000 0.000 0.251 244 W C -0.280 176.259 176.519 0.033 0.000 1.305 244 W CA 0.020 57.379 57.345 0.024 0.000 1.465 244 W CB 0.042 29.512 29.460 0.017 0.000 1.122 244 W HN -0.184 nan 8.180 nan 0.000 0.659 245 L N 2.044 123.309 121.223 0.070 0.000 2.584 245 L HA -0.040 4.300 4.340 -0.000 0.000 0.272 245 L C 1.296 178.077 176.870 -0.150 0.000 1.195 245 L CA 0.231 55.058 54.840 -0.022 0.000 0.920 245 L CB 0.510 42.598 42.059 0.048 0.000 1.173 245 L HN -0.078 nan 8.230 nan 0.000 0.489 246 A N 3.291 125.965 122.820 -0.243 0.000 2.303 246 A HA 0.566 4.886 4.320 -0.000 0.000 0.217 246 A C 0.776 178.257 177.584 -0.171 0.000 1.205 246 A CA 0.571 52.433 52.037 -0.292 0.000 0.875 246 A CB 0.275 19.012 19.000 -0.437 0.000 0.910 246 A HN 0.726 nan 8.150 nan 0.000 0.501 247 A N -1.100 121.654 122.820 -0.110 0.000 2.475 247 A HA 0.641 4.961 4.320 -0.000 0.000 0.301 247 A C 0.745 178.314 177.584 -0.025 0.000 1.059 247 A CA -0.319 51.678 52.037 -0.066 0.000 0.710 247 A CB 0.752 19.718 19.000 -0.058 0.000 1.288 247 A HN 0.229 nan 8.150 nan 0.000 0.408 248 R N 0.275 120.774 120.500 -0.001 0.000 2.136 248 R HA -0.256 4.084 4.340 -0.000 0.000 0.242 248 R C 1.411 177.809 176.300 0.164 0.000 1.131 248 R CA 2.834 58.972 56.100 0.064 0.000 0.937 248 R CB -0.239 30.122 30.300 0.102 0.000 0.863 248 R HN 0.893 nan 8.270 nan 0.000 0.435 249 E N 0.188 120.477 120.200 0.149 0.000 2.085 249 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 249 E C 1.910 178.600 176.600 0.150 0.000 0.994 249 E CA 1.740 58.245 56.400 0.175 0.000 0.801 249 E CB -0.113 29.644 29.700 0.095 0.000 0.743 249 E HN 0.474 nan 8.360 nan 0.000 0.453 250 E N 0.202 120.449 120.200 0.079 0.000 2.130 250 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 250 E C 2.141 178.779 176.600 0.063 0.000 0.998 250 E CA 1.023 57.458 56.400 0.058 0.000 0.806 250 E CB -0.016 29.699 29.700 0.024 0.000 0.738 250 E HN 0.104 nan 8.360 nan 0.000 0.459 251 R N -0.375 120.148 120.500 0.039 0.000 2.064 251 R HA -0.117 4.223 4.340 -0.000 0.000 0.228 251 R C 2.029 178.335 176.300 0.010 0.000 1.144 251 R CA 1.733 57.829 56.100 -0.006 0.000 0.932 251 R CB -0.337 29.841 30.300 -0.202 0.000 0.833 251 R HN 0.219 nan 8.270 nan 0.000 0.429 252 W N 0.581 121.913 121.300 0.052 0.000 2.304 252 W HA -0.272 4.388 4.660 -0.000 0.000 0.315 252 W C 2.433 179.003 176.519 0.085 0.000 1.233 252 W CA 1.148 58.519 57.345 0.044 0.000 1.261 252 W CB -0.476 28.984 29.460 -0.001 0.000 1.150 252 W HN 0.314 nan 8.180 nan 0.000 0.494 253 A N 0.203 123.196 122.820 0.289 0.000 1.859 253 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 253 A C 1.927 179.589 177.584 0.129 0.000 1.209 253 A CA 2.104 54.248 52.037 0.177 0.000 0.639 253 A CB -1.293 17.777 19.000 0.117 0.000 0.835 253 A HN 0.312 nan 8.150 nan 0.000 0.450 254 L N -0.906 120.357 121.223 0.068 0.000 2.042 254 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 254 L C 2.313 179.197 176.870 0.023 0.000 1.076 254 L CA 2.121 56.931 54.840 -0.049 0.000 0.749 254 L CB -0.499 41.413 42.059 -0.244 0.000 0.893 254 L HN 0.419 nan 8.230 nan 0.000 0.432 255 L N -0.790 120.567 121.223 0.224 0.000 2.013 255 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 255 L C 2.492 179.448 176.870 0.144 0.000 1.073 255 L CA 2.111 57.127 54.840 0.293 0.000 0.753 255 L CB -1.062 41.131 42.059 0.224 0.000 0.890 255 L HN 0.429 nan 8.230 nan 0.000 0.432 256 C N -0.877 118.504 119.300 0.136 0.000 2.442 256 C HA -0.221 4.239 4.460 -0.000 0.000 0.279 256 C C 2.707 177.679 174.990 -0.030 0.000 1.237 256 C CA 1.156 60.164 59.018 -0.016 0.000 1.722 256 C CB -1.329 26.432 27.740 0.036 0.000 2.056 256 C HN 0.821 nan 8.230 nan 0.000 0.469 257 H N 0.881 119.902 119.070 -0.081 0.000 2.357 257 H HA -0.180 4.376 4.556 -0.000 0.000 0.296 257 H C 2.041 177.297 175.328 -0.119 0.000 1.108 257 H CA 2.243 58.221 56.048 -0.117 0.000 1.273 257 H CB -0.109 29.575 29.762 -0.131 0.000 1.367 257 H HN 0.421 nan 8.280 nan 0.000 0.498 258 A N 0.126 122.931 122.820 -0.026 0.000 2.067 258 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 258 A C 2.057 179.608 177.584 -0.055 0.000 1.156 258 A CA 0.808 52.766 52.037 -0.132 0.000 0.683 258 A CB -0.213 18.478 19.000 -0.514 0.000 0.808 258 A HN 0.479 nan 8.150 nan 0.000 0.455 259 L N -0.653 120.531 121.223 -0.065 0.000 2.611 259 L HA 0.197 4.537 4.340 -0.000 0.000 0.229 259 L C 1.477 178.284 176.870 -0.106 0.000 1.137 259 L CA 0.341 55.141 54.840 -0.067 0.000 0.901 259 L CB -0.352 41.650 42.059 -0.096 0.000 1.098 259 L HN 0.508 nan 8.230 nan 0.000 0.456 260 G N 0.978 109.695 108.800 -0.138 0.000 2.341 260 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.292 260 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.292 260 G C 0.265 175.072 174.900 -0.155 0.000 1.021 260 G CA 0.105 45.110 45.100 -0.159 0.000 0.905 260 G HN 0.155 nan 8.290 nan 0.000 0.508 261 V N 0.772 120.570 119.914 -0.193 0.000 2.529 261 V HA 0.032 4.152 4.120 -0.000 0.000 0.292 261 V C 1.730 177.745 176.094 -0.131 0.000 1.028 261 V CA 1.030 63.196 62.300 -0.223 0.000 1.074 261 V CB 1.134 32.710 31.823 -0.413 0.000 0.958 261 V HN 0.709 nan 8.190 nan 0.000 0.481 262 Q N 4.193 123.937 119.800 -0.092 0.000 1.946 262 Q HA 0.013 4.353 4.340 -0.000 0.000 0.199 262 Q C 0.122 176.105 176.000 -0.028 0.000 0.979 262 Q CA 0.890 56.660 55.803 -0.054 0.000 0.834 262 Q CB 0.190 28.905 28.738 -0.038 0.000 0.899 262 Q HN 0.752 nan 8.270 nan 0.000 0.431 263 E N 1.490 121.687 120.200 -0.005 0.000 2.081 263 E HA 0.097 4.447 4.350 -0.000 0.000 0.276 263 E C 0.493 177.126 176.600 0.055 0.000 0.950 263 E CA -0.078 56.335 56.400 0.022 0.000 0.776 263 E CB 1.437 31.155 29.700 0.030 0.000 1.094 263 E HN 0.297 nan 8.360 nan 0.000 0.402 264 S N 4.315 120.051 115.700 0.059 0.000 2.370 264 S HA -0.251 4.219 4.470 -0.000 0.000 0.226 264 S C 1.877 176.569 174.600 0.153 0.000 1.033 264 S CA 0.763 59.031 58.200 0.113 0.000 1.011 264 S CB 0.020 63.276 63.200 0.093 0.000 0.852 264 S HN 0.467 nan 8.310 nan 0.000 0.457 265 R N 1.981 122.537 120.500 0.093 0.000 2.097 265 R HA -0.042 4.298 4.340 -0.000 0.000 0.236 265 R C -0.740 175.605 176.300 0.074 0.000 1.135 265 R CA 2.125 58.265 56.100 0.067 0.000 0.934 265 R CB -1.728 28.595 30.300 0.039 0.000 0.846 265 R HN 0.395 nan 8.270 nan 0.000 0.431 266 P HA -0.093 nan 4.420 nan 0.000 0.221 266 P C 0.981 178.348 177.300 0.112 0.000 1.150 266 P CA 0.859 64.003 63.100 0.073 0.000 0.800 266 P CB -0.175 31.567 31.700 0.070 0.000 0.787 267 F N 0.525 120.495 119.950 0.035 0.000 2.074 267 F HA -0.072 4.455 4.527 -0.000 0.000 0.293 267 F C 1.874 177.758 175.800 0.140 0.000 1.116 267 F CA 1.439 59.494 58.000 0.091 0.000 1.212 267 F CB -0.916 38.160 39.000 0.127 0.000 0.998 267 F HN -0.316 nan 8.300 nan 0.000 0.471 268 L N 0.041 121.330 121.223 0.109 0.000 2.353 268 L HA -0.129 4.211 4.340 -0.000 0.000 0.220 268 L C 2.552 179.321 176.870 -0.168 0.000 1.133 268 L CA 0.805 55.560 54.840 -0.143 0.000 0.798 268 L CB -0.606 41.381 42.059 -0.120 0.000 0.922 268 L HN 0.148 nan 8.230 nan 0.000 0.445 269 R N 0.009 120.457 120.500 -0.086 0.000 2.093 269 R HA -0.007 4.333 4.340 -0.000 0.000 0.224 269 R C 2.347 178.578 176.300 -0.116 0.000 1.101 269 R CA 1.068 57.115 56.100 -0.088 0.000 0.979 269 R CB -0.156 30.115 30.300 -0.049 0.000 0.877 269 R HN 0.308 nan 8.270 nan 0.000 0.441 270 A N -0.532 122.193 122.820 -0.159 0.000 2.121 270 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 270 A C 1.157 178.542 177.584 -0.332 0.000 1.154 270 A CA 0.724 52.615 52.037 -0.243 0.000 0.679 270 A CB -0.582 18.241 19.000 -0.294 0.000 0.795 270 A HN 0.440 nan 8.150 nan 0.000 0.458 271 W N -0.606 120.470 121.300 -0.374 0.000 3.256 271 W HA 0.236 4.896 4.660 -0.000 0.000 0.269 271 W C 0.735 177.094 176.519 -0.267 0.000 1.310 271 W CA 0.312 57.444 57.345 -0.355 0.000 1.673 271 W CB 0.146 29.264 29.460 -0.569 0.000 1.115 271 W HN 0.246 nan 8.180 nan 0.000 0.686 272 K N -0.223 120.146 120.400 -0.052 0.000 3.130 272 K HA -0.240 4.080 4.320 -0.000 0.000 0.282 272 K C 0.028 176.590 176.600 -0.064 0.000 1.145 272 K CA 0.305 56.559 56.287 -0.055 0.000 0.831 272 K CB -2.068 30.409 32.500 -0.039 0.000 1.226 272 K HN 0.196 nan 8.250 nan 0.000 0.478 273 L N 1.770 122.914 121.223 -0.131 0.000 2.483 273 L HA 0.086 4.426 4.340 -0.000 0.000 0.276 273 L C -1.207 175.591 176.870 -0.120 0.000 1.213 273 L CA -1.341 53.391 54.840 -0.180 0.000 0.843 273 L CB -0.231 41.583 42.059 -0.408 0.000 1.107 273 L HN -0.031 nan 8.230 nan 0.000 0.487 274 P HA 0.037 nan 4.420 nan 0.000 0.269 274 P C -0.130 177.133 177.300 -0.062 0.000 1.215 274 P CA -0.291 62.775 63.100 -0.057 0.000 0.780 274 P CB 0.571 32.249 31.700 -0.037 0.000 0.898 275 N N 1.970 120.642 118.700 -0.046 0.000 2.061 275 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 275 N C 1.481 176.969 175.510 -0.036 0.000 1.030 275 N CA 1.535 54.560 53.050 -0.041 0.000 0.856 275 N CB -0.274 38.195 38.487 -0.029 0.000 1.023 275 N HN 0.514 nan 8.380 nan 0.000 0.424 276 K N 0.558 120.941 120.400 -0.029 0.000 2.160 276 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 276 K C 2.041 178.629 176.600 -0.020 0.000 1.047 276 K CA 0.832 57.105 56.287 -0.022 0.000 0.930 276 K CB -0.082 32.406 32.500 -0.020 0.000 0.720 276 K HN 0.007 nan 8.250 nan 0.000 0.450 277 V N 0.569 120.464 119.914 -0.030 0.000 2.346 277 V HA -0.176 3.944 4.120 -0.000 0.000 0.244 277 V C 2.185 178.252 176.094 -0.044 0.000 1.037 277 V CA 1.210 63.494 62.300 -0.026 0.000 1.029 277 V CB -0.001 31.795 31.823 -0.045 0.000 0.663 277 V HN 0.059 nan 8.190 nan 0.000 0.454 278 V N 0.246 120.113 119.914 -0.078 0.000 2.332 278 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 278 V C 2.240 178.324 176.094 -0.016 0.000 1.055 278 V CA 2.179 64.437 62.300 -0.070 0.000 1.038 278 V CB -0.711 31.067 31.823 -0.075 0.000 0.651 278 V HN 0.555 nan 8.190 nan 0.000 0.450 279 D N -0.147 120.246 120.400 -0.012 0.000 2.081 279 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 279 D C 2.221 178.531 176.300 0.015 0.000 0.986 279 D CA 1.493 55.495 54.000 0.003 0.000 0.837 279 D CB -0.370 40.428 40.800 -0.003 0.000 0.985 279 D HN 0.382 nan 8.370 nan 0.000 0.448 280 E N 0.701 120.908 120.200 0.013 0.000 2.187 280 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 280 E C 1.769 178.396 176.600 0.046 0.000 1.004 280 E CA 1.453 57.868 56.400 0.024 0.000 0.813 280 E CB -0.371 29.339 29.700 0.017 0.000 0.736 280 E HN 0.232 nan 8.360 nan 0.000 0.468 281 A N -0.217 122.637 122.820 0.056 0.000 1.873 281 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 281 A C 2.503 180.135 177.584 0.080 0.000 1.186 281 A CA 1.686 53.777 52.037 0.091 0.000 0.616 281 A CB -1.242 17.832 19.000 0.122 0.000 0.823 281 A HN 0.401 nan 8.150 nan 0.000 0.442 282 G N -0.300 108.537 108.800 0.063 0.000 2.440 282 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.218 282 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.218 282 G C 1.751 176.679 174.900 0.048 0.000 1.154 282 G CA 1.673 46.806 45.100 0.054 0.000 0.767 282 G HN 0.807 nan 8.290 nan 0.000 0.552 283 A N 0.857 123.704 122.820 0.046 0.000 1.865 283 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 283 A C 2.426 180.044 177.584 0.058 0.000 1.191 283 A CA 1.553 53.618 52.037 0.047 0.000 0.623 283 A CB -0.459 18.567 19.000 0.043 0.000 0.826 283 A HN 0.377 nan 8.150 nan 0.000 0.444 284 I N -0.541 120.069 120.570 0.066 0.000 2.163 284 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 284 I C 2.519 178.672 176.117 0.060 0.000 1.085 284 I CA 1.177 62.524 61.300 0.077 0.000 1.347 284 I CB -0.278 37.770 38.000 0.079 0.000 1.044 284 I HN 0.328 nan 8.210 nan 0.000 0.408 285 L N -0.066 121.191 121.223 0.057 0.000 2.012 285 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 285 L C 2.634 179.520 176.870 0.025 0.000 1.073 285 L CA 1.794 56.663 54.840 0.047 0.000 0.748 285 L CB -0.602 41.492 42.059 0.057 0.000 0.891 285 L HN 0.311 nan 8.230 nan 0.000 0.431 286 T N -0.398 114.170 114.554 0.023 0.000 2.643 286 T HA -0.181 4.169 4.350 -0.000 0.000 0.264 286 T C 1.923 176.613 174.700 -0.017 0.000 1.045 286 T CA 1.345 63.449 62.100 0.005 0.000 1.155 286 T CB -0.319 68.558 68.868 0.014 0.000 0.863 286 T HN 0.486 nan 8.240 nan 0.000 0.420 287 A N 1.084 123.899 122.820 -0.009 0.000 1.940 287 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 287 A C 2.241 179.754 177.584 -0.119 0.000 1.190 287 A CA 1.840 53.842 52.037 -0.059 0.000 0.647 287 A CB -0.965 18.051 19.000 0.026 0.000 0.821 287 A HN 0.435 nan 8.150 nan 0.000 0.457 288 L N -0.888 120.302 121.223 -0.055 0.000 2.109 288 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 288 L C 2.742 179.563 176.870 -0.080 0.000 1.086 288 L CA 1.916 56.717 54.840 -0.066 0.000 0.760 288 L CB -0.557 41.486 42.059 -0.027 0.000 0.910 288 L HN 0.347 nan 8.230 nan 0.000 0.437 289 A N -0.941 121.844 122.820 -0.057 0.000 1.933 289 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 289 A C 1.906 179.438 177.584 -0.087 0.000 1.175 289 A CA 1.906 53.907 52.037 -0.060 0.000 0.628 289 A CB -0.613 18.362 19.000 -0.042 0.000 0.814 289 A HN 0.505 nan 8.150 nan 0.000 0.444 290 D N -0.752 119.582 120.400 -0.111 0.000 2.289 290 D HA 0.117 4.757 4.640 -0.000 0.000 0.207 290 D C 0.239 176.415 176.300 -0.206 0.000 0.966 290 D CA 0.690 54.610 54.000 -0.134 0.000 0.868 290 D CB 0.145 40.873 40.800 -0.120 0.000 0.943 290 D HN 0.438 nan 8.370 nan 0.000 0.514 291 I N 1.282 121.686 120.570 -0.276 0.000 2.437 291 I HA 0.162 4.332 4.170 -0.000 0.000 0.279 291 I C -2.014 173.951 176.117 -0.253 0.000 1.028 291 I CA -1.688 59.392 61.300 -0.366 0.000 1.142 291 I CB 2.617 40.172 38.000 -0.740 0.000 1.266 291 I HN -0.304 nan 8.210 nan 0.000 0.461 292 P HA 0.119 nan 4.420 nan 0.000 0.251 292 P C -0.538 176.691 177.300 -0.119 0.000 1.223 292 P CA 0.324 63.352 63.100 -0.120 0.000 0.796 292 P CB 0.320 31.969 31.700 -0.085 0.000 1.068 293 R N -1.186 119.216 120.500 -0.164 0.000 2.604 293 R HA 0.400 4.740 4.340 -0.000 0.000 0.281 293 R C -2.564 173.576 176.300 -0.267 0.000 1.020 293 R CA -2.170 53.818 56.100 -0.186 0.000 0.899 293 R CB 0.502 30.721 30.300 -0.136 0.000 1.205 293 R HN -0.318 nan 8.270 nan 0.000 0.450 294 P HA -0.195 nan 4.420 nan 0.000 0.217 294 P C 0.302 177.345 177.300 -0.428 0.000 1.148 294 P CA 1.342 64.071 63.100 -0.618 0.000 0.828 294 P CB 0.308 30.879 31.700 -1.882 0.000 0.783 295 E N -0.026 119.915 120.200 -0.432 0.000 2.204 295 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 295 E C 2.011 178.630 176.600 0.032 0.000 0.990 295 E CA 1.219 57.575 56.400 -0.073 0.000 0.821 295 E CB -1.069 28.635 29.700 0.007 0.000 0.750 295 E HN 0.196 nan 8.360 nan 0.000 0.477 296 A N 0.263 123.058 122.820 -0.040 0.000 2.248 296 A HA -0.066 4.254 4.320 -0.000 0.000 0.210 296 A C -0.027 177.551 177.584 -0.011 0.000 1.174 296 A CA -0.033 51.975 52.037 -0.048 0.000 0.750 296 A CB -0.653 18.267 19.000 -0.133 0.000 0.780 296 A HN 0.239 nan 8.150 nan 0.000 0.478 297 W N 0.371 121.661 121.300 -0.017 0.000 2.210 297 W HA 0.309 4.969 4.660 -0.000 0.000 0.330 297 W C 0.117 176.671 176.519 0.058 0.000 1.334 297 W CA 0.634 57.996 57.345 0.028 0.000 1.227 297 W CB 0.610 30.098 29.460 0.047 0.000 1.178 297 W HN -0.033 nan 8.180 nan 0.000 0.560 298 T N 4.184 118.934 114.554 0.326 0.000 2.855 298 T HA 0.063 4.413 4.350 -0.000 0.000 0.281 298 T C 1.068 175.942 174.700 0.291 0.000 1.007 298 T CA -0.809 61.434 62.100 0.239 0.000 1.009 298 T CB 1.318 70.285 68.868 0.164 0.000 0.983 298 T HN 0.304 nan 8.240 nan 0.000 0.455 299 N N 1.971 120.804 118.700 0.222 0.000 2.089 299 N HA -0.185 4.555 4.740 -0.000 0.000 0.198 299 N C 1.789 177.481 175.510 0.303 0.000 1.017 299 N CA 1.605 54.789 53.050 0.222 0.000 0.880 299 N CB -0.074 38.496 38.487 0.140 0.000 1.042 299 N HN 0.672 nan 8.380 nan 0.000 0.446 300 E N 0.681 121.047 120.200 0.277 0.000 2.033 300 E HA -0.231 4.118 4.350 -0.000 0.000 0.199 300 E C 1.966 178.842 176.600 0.460 0.000 1.011 300 E CA 1.389 58.017 56.400 0.380 0.000 0.815 300 E CB -0.338 29.502 29.700 0.233 0.000 0.755 300 E HN 0.612 nan 8.360 nan 0.000 0.451 301 Q N 0.396 120.417 119.800 0.368 0.000 2.119 301 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 301 Q C 2.361 178.682 176.000 0.534 0.000 0.972 301 Q CA 0.810 56.833 55.803 0.367 0.000 0.847 301 Q CB -0.228 28.623 28.738 0.190 0.000 0.903 301 Q HN 0.150 nan 8.270 nan 0.000 0.433 302 L N 0.540 122.128 121.223 0.608 0.000 1.994 302 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 302 L C 2.149 179.249 176.870 0.382 0.000 1.071 302 L CA 1.655 56.781 54.840 0.476 0.000 0.745 302 L CB -0.734 41.524 42.059 0.332 0.000 0.892 302 L HN 0.182 nan 8.230 nan 0.000 0.431 303 F N -0.260 119.817 119.950 0.212 0.000 2.120 303 F HA -0.271 4.256 4.527 -0.000 0.000 0.300 303 F C 2.504 178.322 175.800 0.031 0.000 1.095 303 F CA 2.000 60.049 58.000 0.083 0.000 1.249 303 F CB -0.487 38.514 39.000 0.001 0.000 0.995 303 F HN 0.142 nan 8.300 nan 0.000 0.480 304 S N -0.321 115.566 115.700 0.311 0.000 2.402 304 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 304 S C 2.074 176.707 174.600 0.055 0.000 1.021 304 S CA 0.985 59.286 58.200 0.167 0.000 0.974 304 S CB -0.507 62.880 63.200 0.312 0.000 0.800 304 S HN 0.543 nan 8.310 nan 0.000 0.484 305 A N 0.181 123.088 122.820 0.146 0.000 2.044 305 A HA 0.540 4.860 4.320 -0.000 0.000 0.213 305 A C 1.152 178.743 177.584 0.011 0.000 1.169 305 A CA 0.747 52.857 52.037 0.122 0.000 0.724 305 A CB -0.746 18.424 19.000 0.282 0.000 0.840 305 A HN 0.966 nan 8.150 nan 0.000 0.463 306 G N -1.229 107.571 108.800 -0.001 0.000 2.764 306 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.686 306 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.686 306 G C 0.272 174.996 174.900 -0.293 0.000 1.258 306 G CA -0.080 44.971 45.100 -0.082 0.000 0.846 306 G HN 1.068 nan 8.290 nan 0.000 0.596 307 L N 1.395 122.132 121.223 -0.810 0.000 1.978 307 L HA -0.106 4.234 4.340 -0.000 0.000 0.218 307 L C 2.753 179.358 176.870 -0.442 0.000 1.075 307 L CA 3.228 57.560 54.840 -0.847 0.000 0.767 307 L CB -0.691 40.605 42.059 -1.271 0.000 0.890 307 L HN 0.796 nan 8.230 nan 0.000 0.434 308 E N -0.052 119.930 120.200 -0.364 0.000 2.095 308 E HA -0.332 4.018 4.350 -0.000 0.000 0.212 308 E C 2.401 178.907 176.600 -0.156 0.000 1.044 308 E CA 2.054 58.315 56.400 -0.231 0.000 0.857 308 E CB -0.639 28.954 29.700 -0.179 0.000 0.764 308 E HN 0.567 nan 8.360 nan 0.000 0.462 309 R N 0.379 120.814 120.500 -0.109 0.000 2.148 309 R HA -0.008 4.332 4.340 -0.000 0.000 0.227 309 R C 2.160 178.480 176.300 0.034 0.000 1.103 309 R CA 1.105 57.194 56.100 -0.017 0.000 0.983 309 R CB -0.113 30.201 30.300 0.023 0.000 0.874 309 R HN 0.161 nan 8.270 nan 0.000 0.451 310 A N 1.349 124.135 122.820 -0.057 0.000 1.902 310 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 310 A C 2.178 179.717 177.584 -0.076 0.000 1.181 310 A CA 1.105 53.038 52.037 -0.174 0.000 0.623 310 A CB -0.488 18.092 19.000 -0.700 0.000 0.818 310 A HN 0.331 nan 8.150 nan 0.000 0.443 311 L N -0.672 120.481 121.223 -0.116 0.000 2.046 311 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 311 L C 2.839 179.762 176.870 0.089 0.000 1.077 311 L CA 1.515 56.313 54.840 -0.070 0.000 0.747 311 L CB -0.458 41.416 42.059 -0.309 0.000 0.896 311 L HN 0.320 nan 8.230 nan 0.000 0.432 312 S N -0.664 115.061 115.700 0.042 0.000 2.383 312 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 312 S C 2.038 176.731 174.600 0.154 0.000 1.026 312 S CA 0.933 59.185 58.200 0.087 0.000 0.981 312 S CB -0.083 63.142 63.200 0.041 0.000 0.818 312 S HN 0.145 nan 8.310 nan 0.000 0.472 313 V N 2.086 122.113 119.914 0.188 0.000 2.255 313 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 313 V C 2.528 178.757 176.094 0.224 0.000 1.051 313 V CA 1.627 64.061 62.300 0.223 0.000 1.018 313 V CB -0.571 31.482 31.823 0.383 0.000 0.641 313 V HN 0.357 nan 8.190 nan 0.000 0.445 314 E N -0.003 120.369 120.200 0.287 0.000 2.153 314 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 314 E C 2.323 179.045 176.600 0.204 0.000 0.988 314 E CA 1.615 58.158 56.400 0.237 0.000 0.811 314 E CB -0.598 29.252 29.700 0.249 0.000 0.746 314 E HN 0.616 nan 8.360 nan 0.000 0.466 315 T N 0.740 115.498 114.554 0.340 0.000 2.737 315 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 315 T C 2.107 176.926 174.700 0.199 0.000 1.038 315 T CA 1.200 63.507 62.100 0.343 0.000 1.144 315 T CB -0.200 68.907 68.868 0.398 0.000 0.866 315 T HN -0.020 nan 8.240 nan 0.000 0.434 316 V N 1.575 121.568 119.914 0.132 0.000 2.407 316 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 316 V C 2.619 178.723 176.094 0.016 0.000 1.055 316 V CA 1.630 63.957 62.300 0.045 0.000 1.049 316 V CB -0.623 31.205 31.823 0.009 0.000 0.662 316 V HN 0.362 nan 8.190 nan 0.000 0.455 317 R N 0.285 120.808 120.500 0.038 0.000 2.083 317 R HA -0.191 4.148 4.340 -0.000 0.000 0.237 317 R C 2.329 178.670 176.300 0.068 0.000 1.137 317 R CA 1.783 57.904 56.100 0.035 0.000 0.951 317 R CB -0.469 29.850 30.300 0.032 0.000 0.851 317 R HN 0.485 nan 8.270 nan 0.000 0.434 318 A N 0.664 123.520 122.820 0.059 0.000 1.940 318 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 318 A C 2.284 179.866 177.584 -0.004 0.000 1.176 318 A CA 1.742 53.793 52.037 0.023 0.000 0.631 318 A CB -0.652 18.354 19.000 0.009 0.000 0.814 318 A HN 0.547 nan 8.150 nan 0.000 0.446 319 A N -1.942 120.895 122.820 0.029 0.000 2.121 319 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 319 A C 1.867 179.411 177.584 -0.066 0.000 1.154 319 A CA 1.371 53.397 52.037 -0.018 0.000 0.679 319 A CB -0.522 18.456 19.000 -0.038 0.000 0.795 319 A HN 0.723 nan 8.150 nan 0.000 0.458 320 F N 0.900 120.741 119.950 -0.183 0.000 2.374 320 F HA -0.014 4.513 4.527 -0.000 0.000 0.291 320 F C 2.480 178.100 175.800 -0.300 0.000 1.084 320 F CA 1.983 59.796 58.000 -0.311 0.000 1.413 320 F CB -0.280 38.578 39.000 -0.237 0.000 1.099 320 F HN 0.241 nan 8.300 nan 0.000 0.534 321 T N -3.037 111.322 114.554 -0.324 0.000 2.939 321 T HA 0.320 4.670 4.350 -0.000 0.000 0.254 321 T C 1.914 176.449 174.700 -0.275 0.000 1.041 321 T CA 0.978 62.882 62.100 -0.327 0.000 1.142 321 T CB -0.303 68.518 68.868 -0.079 0.000 0.874 321 T HN 0.637 nan 8.240 nan 0.000 0.452 322 G N 1.398 110.082 108.800 -0.193 0.000 2.218 322 G HA2 0.027 3.987 3.960 -0.000 0.000 0.216 322 G HA3 0.027 3.987 3.960 -0.000 0.000 0.216 322 G C 0.299 175.135 174.900 -0.106 0.000 0.994 322 G CA -0.094 44.915 45.100 -0.151 0.000 0.637 322 G HN 1.194 nan 8.290 nan 0.000 0.505 323 A N 1.656 124.432 122.820 -0.074 0.000 2.347 323 A HA 0.684 5.004 4.320 -0.000 0.000 0.287 323 A C -1.665 175.885 177.584 -0.056 0.000 1.199 323 A CA -0.865 51.150 52.037 -0.035 0.000 0.851 323 A CB 0.151 19.176 19.000 0.042 0.000 1.118 323 A HN 0.168 nan 8.150 nan 0.000 0.525 324 P HA 0.132 nan 4.420 nan 0.000 0.266 324 P C -2.010 175.178 177.300 -0.186 0.000 1.195 324 P CA -0.819 62.146 63.100 -0.224 0.000 0.768 324 P CB 0.281 31.822 31.700 -0.264 0.000 0.838 325 P HA -0.031 nan 4.420 nan 0.000 0.227 325 P C 1.498 178.570 177.300 -0.379 0.000 1.161 325 P CA 0.862 63.772 63.100 -0.316 0.000 0.788 325 P CB -0.167 31.183 31.700 -0.583 0.000 0.822 326 G N 2.211 110.824 108.800 -0.312 0.000 2.864 326 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.250 326 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.250 326 G C -0.755 174.032 174.900 -0.187 0.000 1.154 326 G CA 1.967 46.950 45.100 -0.194 0.000 0.755 326 G HN 0.245 nan 8.290 nan 0.000 0.697 327 P HA -0.116 nan 4.420 nan 0.000 0.216 327 P C 1.394 178.419 177.300 -0.459 0.000 1.150 327 P CA 1.652 64.478 63.100 -0.456 0.000 0.843 327 P CB -0.183 31.104 31.700 -0.688 0.000 0.787 328 W N -1.271 119.982 121.300 -0.077 0.000 2.407 328 W HA -0.071 4.588 4.660 -0.000 0.000 0.305 328 W C 2.608 179.134 176.519 0.012 0.000 1.196 328 W CA 0.819 58.139 57.345 -0.042 0.000 1.311 328 W CB -1.387 28.041 29.460 -0.053 0.000 1.135 328 W HN 0.160 nan 8.180 nan 0.000 0.514 329 H N -0.536 118.630 119.070 0.160 0.000 2.390 329 H HA -0.208 4.348 4.556 0.000 0.000 0.298 329 H C 1.949 177.292 175.328 0.026 0.000 1.106 329 H CA 1.370 57.463 56.048 0.075 0.000 1.297 329 H CB 0.069 29.880 29.762 0.082 0.000 1.375 329 H HN 0.015 nan 8.280 nan 0.000 0.509 330 E N 1.198 121.475 120.200 0.128 0.000 2.107 330 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 330 E C 1.899 178.524 176.600 0.041 0.000 0.982 330 E CA 1.065 57.495 56.400 0.049 0.000 0.809 330 E CB 0.136 29.831 29.700 -0.008 0.000 0.756 330 E HN 0.268 nan 8.360 nan 0.000 0.459 331 K N -0.420 120.012 120.400 0.054 0.000 2.103 331 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 331 K C 2.121 178.777 176.600 0.093 0.000 1.052 331 K CA 0.828 57.164 56.287 0.082 0.000 0.945 331 K CB -0.055 32.527 32.500 0.137 0.000 0.722 331 K HN 0.131 nan 8.250 nan 0.000 0.443 332 L N 0.225 121.498 121.223 0.082 0.000 2.017 332 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 332 L C 2.464 179.355 176.870 0.035 0.000 1.073 332 L CA 1.291 56.129 54.840 -0.002 0.000 0.745 332 L CB -0.314 41.675 42.059 -0.116 0.000 0.894 332 L HN 0.147 nan 8.230 nan 0.000 0.432 333 R N -0.451 120.068 120.500 0.032 0.000 2.103 333 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 333 R C 2.487 178.844 176.300 0.095 0.000 1.142 333 R CA 1.586 57.709 56.100 0.039 0.000 0.960 333 R CB -0.171 30.139 30.300 0.018 0.000 0.858 333 R HN 0.272 nan 8.270 nan 0.000 0.439 334 R N -0.269 120.277 120.500 0.076 0.000 2.062 334 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 334 R C 2.384 178.736 176.300 0.086 0.000 1.136 334 R CA 1.365 57.508 56.100 0.072 0.000 0.948 334 R CB -0.124 30.207 30.300 0.052 0.000 0.845 334 R HN 0.135 nan 8.270 nan 0.000 0.430 335 R N -0.431 120.126 120.500 0.096 0.000 2.094 335 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 335 R C 2.159 178.522 176.300 0.105 0.000 1.137 335 R CA 1.973 58.130 56.100 0.096 0.000 0.943 335 R CB -0.470 29.894 30.300 0.106 0.000 0.850 335 R HN 0.181 nan 8.270 nan 0.000 0.433 336 F N 0.833 120.781 119.950 -0.003 0.000 2.161 336 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 336 F C 1.979 177.784 175.800 0.009 0.000 1.089 336 F CA 1.547 59.545 58.000 -0.004 0.000 1.282 336 F CB -0.117 38.855 39.000 -0.047 0.000 1.010 336 F HN 0.023 nan 8.300 nan 0.000 0.485 337 A N -1.371 121.532 122.820 0.139 0.000 2.238 337 A HA 0.057 4.377 4.320 -0.000 0.000 0.208 337 A C 1.823 179.395 177.584 -0.020 0.000 1.177 337 A CA 1.114 53.189 52.037 0.063 0.000 0.804 337 A CB -0.661 18.404 19.000 0.108 0.000 0.823 337 A HN 0.338 nan 8.150 nan 0.000 0.482 338 S N -0.505 115.175 115.700 -0.032 0.000 2.539 338 S HA 0.307 4.777 4.470 -0.000 0.000 0.221 338 S C 0.299 174.865 174.600 -0.058 0.000 0.987 338 S CA -0.482 57.700 58.200 -0.030 0.000 0.929 338 S CB -0.101 63.100 63.200 0.002 0.000 0.832 338 S HN 0.438 nan 8.310 nan 0.000 0.492 339 L N 3.044 124.191 121.223 -0.127 0.000 2.534 339 L HA 0.101 4.441 4.340 -0.000 0.000 0.271 339 L C -1.501 175.314 176.870 -0.092 0.000 1.178 339 L CA -1.310 53.459 54.840 -0.118 0.000 0.907 339 L CB 0.514 42.434 42.059 -0.231 0.000 1.164 339 L HN 0.013 nan 8.230 nan 0.000 0.482 340 P HA -0.155 nan 4.420 nan 0.000 0.217 340 P C -0.299 176.980 177.300 -0.034 0.000 1.148 340 P CA 1.401 64.476 63.100 -0.042 0.000 0.834 340 P CB 0.107 31.781 31.700 -0.044 0.000 0.783 341 I N -7.379 113.180 120.570 -0.018 0.000 2.894 341 I HA 0.465 4.635 4.170 -0.000 0.000 0.302 341 I C 0.372 176.561 176.117 0.119 0.000 1.188 341 I CA -1.034 60.286 61.300 0.034 0.000 1.014 341 I CB 2.673 40.709 38.000 0.060 0.000 1.242 341 I HN -0.510 nan 8.210 nan 0.000 0.430 342 K N 0.771 121.202 120.400 0.052 0.000 2.391 342 K HA 0.266 4.586 4.320 -0.000 0.000 0.197 342 K C 0.066 176.553 176.600 -0.187 0.000 1.087 342 K CA 0.553 56.774 56.287 -0.111 0.000 1.012 342 K CB 0.859 33.214 32.500 -0.241 0.000 0.925 342 K HN 0.908 nan 8.250 nan 0.000 0.547 343 T N -2.723 111.809 114.554 -0.038 0.000 2.887 343 T HA 0.371 4.721 4.350 -0.000 0.000 0.292 343 T C 0.471 175.221 174.700 0.084 0.000 1.087 343 T CA -0.955 61.055 62.100 -0.149 0.000 1.009 343 T CB 1.944 70.755 68.868 -0.096 0.000 1.203 343 T HN -0.228 nan 8.240 nan 0.000 0.518 344 K N -0.021 120.393 120.400 0.023 0.000 2.365 344 K HA 0.100 4.420 4.320 -0.000 0.000 0.199 344 K C 2.164 178.785 176.600 0.034 0.000 1.045 344 K CA 0.876 57.194 56.287 0.053 0.000 0.962 344 K CB -0.413 32.063 32.500 -0.040 0.000 0.759 344 K HN 0.785 nan 8.250 nan 0.000 0.469 345 G N 0.514 109.319 108.800 0.009 0.000 2.511 345 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 345 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 345 G C 1.027 175.936 174.900 0.014 0.000 1.133 345 G CA 0.120 45.223 45.100 0.005 0.000 0.792 345 G HN 0.272 nan 8.290 nan 0.000 0.539 346 E N -0.620 119.595 120.200 0.025 0.000 2.268 346 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 346 E C 0.420 177.040 176.600 0.032 0.000 0.995 346 E CA -0.436 55.980 56.400 0.027 0.000 0.836 346 E CB -0.021 29.699 29.700 0.033 0.000 0.763 346 E HN 0.205 nan 8.360 nan 0.000 0.491 347 L N 0.840 122.089 121.223 0.043 0.000 2.678 347 L HA -0.148 4.192 4.340 -0.000 0.000 0.285 347 L C 1.010 177.904 176.870 0.040 0.000 1.233 347 L CA 0.510 55.377 54.840 0.046 0.000 0.920 347 L CB 0.659 42.757 42.059 0.064 0.000 1.176 347 L HN -0.040 nan 8.230 nan 0.000 0.495 348 A N 4.431 127.278 122.820 0.045 0.000 2.239 348 A HA 0.236 4.556 4.320 -0.000 0.000 0.209 348 A C 0.552 178.178 177.584 0.071 0.000 1.171 348 A CA 0.418 52.487 52.037 0.054 0.000 0.768 348 A CB -0.100 18.936 19.000 0.060 0.000 0.790 348 A HN 0.444 nan 8.150 nan 0.000 0.478 349 V N 0.157 120.109 119.914 0.064 0.000 2.925 349 V HA 0.456 4.576 4.120 -0.000 0.000 0.311 349 V C -1.239 174.849 176.094 -0.011 0.000 1.104 349 V CA -0.855 61.475 62.300 0.052 0.000 0.954 349 V CB 2.321 34.231 31.823 0.146 0.000 1.022 349 V HN 0.581 nan 8.190 nan 0.000 0.427 350 N N 2.445 121.092 118.700 -0.089 0.000 2.272 350 N HA 0.479 5.219 4.740 -0.000 0.000 0.305 350 N C 1.008 176.431 175.510 -0.145 0.000 1.103 350 N CA 0.162 53.155 53.050 -0.094 0.000 0.791 350 N CB 2.085 40.517 38.487 -0.091 0.000 1.356 350 N HN 0.612 nan 8.380 nan 0.000 0.486 351 G N 1.335 110.063 108.800 -0.119 0.000 2.517 351 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.222 351 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.222 351 G C 1.036 175.822 174.900 -0.190 0.000 1.109 351 G CA 0.884 45.889 45.100 -0.157 0.000 0.746 351 G HN 0.673 nan 8.290 nan 0.000 0.576 352 K N -0.165 120.130 120.400 -0.175 0.000 2.243 352 K HA 0.015 4.335 4.320 -0.000 0.000 0.201 352 K C 1.970 178.417 176.600 -0.254 0.000 1.051 352 K CA 0.622 56.811 56.287 -0.164 0.000 0.970 352 K CB 0.048 32.478 32.500 -0.117 0.000 0.755 352 K HN 0.137 nan 8.250 nan 0.000 0.465 353 D N 0.881 121.044 120.400 -0.396 0.000 2.104 353 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 353 D C 1.911 177.608 176.300 -1.005 0.000 0.994 353 D CA 1.030 54.532 54.000 -0.831 0.000 0.830 353 D CB -0.260 39.940 40.800 -0.999 0.000 0.959 353 D HN -0.090 nan 8.370 nan 0.000 0.452 354 V N 1.052 120.649 119.914 -0.528 0.000 2.407 354 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 354 V C 2.464 178.650 176.094 0.153 0.000 1.055 354 V CA 1.080 63.326 62.300 -0.089 0.000 1.049 354 V CB -0.279 31.526 31.823 -0.030 0.000 0.662 354 V HN 0.154 nan 8.190 nan 0.000 0.455 355 I N -0.152 120.441 120.570 0.038 0.000 2.142 355 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 355 I C 2.554 178.774 176.117 0.172 0.000 1.078 355 I CA 1.925 63.348 61.300 0.206 0.000 1.343 355 I CB -0.409 37.652 38.000 0.101 0.000 1.046 355 I HN 0.313 nan 8.210 nan 0.000 0.405 356 E N 0.346 120.560 120.200 0.023 0.000 2.209 356 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 356 E C 1.839 178.621 176.600 0.303 0.000 0.993 356 E CA 1.529 57.983 56.400 0.089 0.000 0.819 356 E CB -0.133 29.570 29.700 0.004 0.000 0.745 356 E HN 0.417 nan 8.360 nan 0.000 0.477 357 W N -0.658 120.759 121.300 0.195 0.000 2.525 357 W HA 0.127 4.787 4.660 -0.000 0.000 0.288 357 W C 1.735 178.370 176.519 0.193 0.000 1.200 357 W CA 0.376 57.872 57.345 0.251 0.000 1.349 357 W CB -0.611 29.054 29.460 0.341 0.000 1.102 357 W HN -0.078 nan 8.180 nan 0.000 0.558 358 V N 0.557 120.726 119.914 0.425 0.000 3.633 358 V HA 0.213 4.333 4.120 -0.000 0.000 0.283 358 V C 1.561 177.704 176.094 0.082 0.000 1.305 358 V CA 0.695 63.119 62.300 0.206 0.000 1.153 358 V CB -1.039 30.871 31.823 0.145 0.000 0.950 358 V HN 0.314 nan 8.190 nan 0.000 0.432 359 G N 1.896 110.776 108.800 0.134 0.000 2.451 359 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.296 359 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.296 359 G C 0.103 175.007 174.900 0.007 0.000 0.922 359 G CA 1.315 46.460 45.100 0.075 0.000 1.074 359 G HN 0.644 nan 8.290 nan 0.000 0.509 360 K N 0.401 120.810 120.400 0.015 0.000 2.316 360 K HA 0.647 4.967 4.320 -0.000 0.000 0.251 360 K C -2.031 174.682 176.600 0.189 0.000 0.934 360 K CA -2.222 54.027 56.287 -0.063 0.000 0.802 360 K CB 2.371 34.541 32.500 -0.550 0.000 1.171 360 K HN 0.003 nan 8.250 nan 0.000 0.426 361 P HA 0.043 nan 4.420 nan 0.000 0.271 361 P C -0.767 176.737 177.300 0.340 0.000 1.233 361 P CA -0.377 62.843 63.100 0.200 0.000 0.789 361 P CB 0.628 32.404 31.700 0.127 0.000 0.951 362 A N 0.703 123.648 122.820 0.208 0.000 2.507 362 A HA 0.507 4.827 4.320 -0.000 0.000 0.235 362 A C 0.798 178.473 177.584 0.152 0.000 1.070 362 A CA 1.033 53.152 52.037 0.136 0.000 0.768 362 A CB -0.891 18.131 19.000 0.038 0.000 1.011 362 A HN 0.891 nan 8.150 nan 0.000 0.502 363 G N 0.007 108.818 108.800 0.019 0.000 2.317 363 G HA2 0.413 4.373 3.960 -0.000 0.000 0.293 363 G HA3 0.413 4.373 3.960 -0.000 0.000 0.293 363 G C -2.698 172.158 174.900 -0.073 0.000 1.287 363 G CA 0.055 45.187 45.100 0.054 0.000 0.850 363 G HN 0.331 nan 8.290 nan 0.000 0.515 364 P HA 0.032 nan 4.420 nan 0.000 0.228 364 P C 1.675 178.995 177.300 0.033 0.000 1.151 364 P CA 1.335 64.445 63.100 0.015 0.000 0.770 364 P CB -0.002 31.736 31.700 0.065 0.000 0.786 365 W N -1.069 120.246 121.300 0.026 0.000 2.467 365 W HA -0.031 4.629 4.660 0.000 0.000 0.275 365 W C 1.013 177.555 176.519 0.038 0.000 1.239 365 W CA 0.275 57.638 57.345 0.029 0.000 1.266 365 W CB -1.500 27.975 29.460 0.025 0.000 1.112 365 W HN -0.231 nan 8.180 nan 0.000 0.576 366 V N 2.463 121.740 119.914 -1.062 0.000 2.261 366 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 366 V C 2.915 178.772 176.094 -0.395 0.000 1.047 366 V CA 2.552 64.210 62.300 -1.071 0.000 1.015 366 V CB -1.060 30.198 31.823 -0.942 0.000 0.642 366 V HN 0.083 nan 8.190 nan 0.000 0.446 367 K N 0.254 120.514 120.400 -0.232 0.000 2.000 367 K HA -0.301 4.019 4.320 -0.000 0.000 0.218 367 K C 2.162 178.753 176.600 -0.015 0.000 1.053 367 K CA 2.455 58.697 56.287 -0.076 0.000 0.946 367 K CB -0.395 32.086 32.500 -0.031 0.000 0.723 367 K HN 0.556 nan 8.250 nan 0.000 0.446 368 E N -0.332 119.874 120.200 0.011 0.000 2.147 368 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 368 E C 1.901 178.549 176.600 0.079 0.000 1.005 368 E CA 1.378 57.814 56.400 0.060 0.000 0.810 368 E CB -0.142 29.621 29.700 0.105 0.000 0.736 368 E HN 0.475 nan 8.360 nan 0.000 0.460 369 A N 1.060 123.934 122.820 0.089 0.000 1.832 369 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 369 A C 2.200 179.854 177.584 0.117 0.000 1.200 369 A CA 1.133 53.262 52.037 0.153 0.000 0.610 369 A CB -0.833 18.270 19.000 0.171 0.000 0.842 369 A HN 0.153 nan 8.150 nan 0.000 0.444 370 L N -0.602 120.653 121.223 0.054 0.000 2.051 370 L HA -0.293 4.047 4.340 -0.000 0.000 0.214 370 L C 2.392 179.319 176.870 0.096 0.000 1.076 370 L CA 2.019 56.906 54.840 0.079 0.000 0.758 370 L CB -0.798 41.295 42.059 0.057 0.000 0.890 370 L HN 0.488 nan 8.230 nan 0.000 0.433 371 D N -0.242 120.194 120.400 0.062 0.000 2.103 371 D HA -0.231 4.409 4.640 -0.000 0.000 0.190 371 D C 2.170 178.234 176.300 -0.393 0.000 0.997 371 D CA 1.679 55.611 54.000 -0.114 0.000 0.833 371 D CB 0.015 40.805 40.800 -0.017 0.000 0.961 371 D HN 0.312 nan 8.370 nan 0.000 0.447 372 A N -0.171 122.564 122.820 -0.142 0.000 1.940 372 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 372 A C 2.289 179.792 177.584 -0.135 0.000 1.176 372 A CA 1.240 53.232 52.037 -0.075 0.000 0.631 372 A CB -0.792 18.303 19.000 0.159 0.000 0.814 372 A HN 0.361 nan 8.150 nan 0.000 0.446 373 I N -0.456 120.061 120.570 -0.087 0.000 2.113 373 I HA -0.296 3.874 4.170 -0.000 0.000 0.238 373 I C 2.728 178.670 176.117 -0.291 0.000 1.070 373 I CA 1.769 62.918 61.300 -0.251 0.000 1.332 373 I CB -0.723 37.274 38.000 -0.006 0.000 1.044 373 I HN 0.838 nan 8.210 nan 0.000 0.402 374 W N 2.611 123.797 121.300 -0.190 0.000 2.321 374 W HA -0.250 4.410 4.660 0.000 0.000 0.306 374 W C 2.222 178.530 176.519 -0.351 0.000 1.217 374 W CA 0.988 58.172 57.345 -0.270 0.000 1.257 374 W CB -1.060 28.256 29.460 -0.240 0.000 1.145 374 W HN 0.070 nan 8.180 nan 0.000 0.509 375 R N 1.024 121.032 120.500 -0.819 0.000 2.096 375 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 375 R C 2.770 178.834 176.300 -0.393 0.000 1.127 375 R CA 1.978 57.602 56.100 -0.793 0.000 0.968 375 R CB -0.755 29.007 30.300 -0.896 0.000 0.861 375 R HN 0.310 nan 8.270 nan 0.000 0.440 376 A N 0.518 123.074 122.820 -0.439 0.000 1.929 376 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 376 A C 2.319 179.676 177.584 -0.378 0.000 1.176 376 A CA 1.003 52.765 52.037 -0.458 0.000 0.628 376 A CB -0.301 18.116 19.000 -0.970 0.000 0.816 376 A HN 0.098 nan 8.150 nan 0.000 0.444 377 V N -0.419 119.291 119.914 -0.340 0.000 2.343 377 V HA -0.216 3.903 4.120 -0.000 0.000 0.247 377 V C 2.537 178.548 176.094 -0.138 0.000 1.051 377 V CA 1.994 64.165 62.300 -0.214 0.000 1.036 377 V CB -0.760 30.973 31.823 -0.150 0.000 0.654 377 V HN 0.356 nan 8.190 nan 0.000 0.451 378 V N 0.465 120.304 119.914 -0.124 0.000 2.358 378 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 378 V C 2.110 178.176 176.094 -0.046 0.000 1.047 378 V CA 1.820 64.072 62.300 -0.080 0.000 1.035 378 V CB -0.732 31.055 31.823 -0.060 0.000 0.658 378 V HN 0.582 nan 8.190 nan 0.000 0.452 379 N N 0.360 119.018 118.700 -0.070 0.000 2.550 379 N HA -0.025 4.715 4.740 -0.000 0.000 0.186 379 N C 1.503 176.985 175.510 -0.045 0.000 1.110 379 N CA 1.034 54.058 53.050 -0.043 0.000 0.912 379 N CB 0.239 38.696 38.487 -0.050 0.000 0.968 379 N HN 0.610 nan 8.380 nan 0.000 0.448 380 G N 1.417 110.174 108.800 -0.073 0.000 2.221 380 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.265 380 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.265 380 G C 0.655 175.520 174.900 -0.059 0.000 1.041 380 G CA 0.471 45.533 45.100 -0.063 0.000 0.807 380 G HN 0.432 nan 8.290 nan 0.000 0.502 381 E N -1.564 118.580 120.200 -0.092 0.000 2.285 381 E HA 0.322 4.672 4.350 -0.000 0.000 0.194 381 E C 0.828 177.380 176.600 -0.080 0.000 0.997 381 E CA 0.949 57.318 56.400 -0.053 0.000 0.845 381 E CB 0.732 30.416 29.700 -0.026 0.000 0.782 381 E HN 0.552 nan 8.360 nan 0.000 0.491 382 V N 1.324 121.128 119.914 -0.183 0.000 2.924 382 V HA 0.067 4.186 4.120 -0.000 0.000 0.300 382 V C -1.377 174.633 176.094 -0.140 0.000 1.227 382 V CA -0.919 61.280 62.300 -0.168 0.000 0.954 382 V CB 2.065 33.675 31.823 -0.356 0.000 1.055 382 V HN 0.018 nan 8.190 nan 0.000 0.429 383 E N 3.302 123.463 120.200 -0.065 0.000 2.436 383 E HA -0.026 4.324 4.350 -0.000 0.000 0.262 383 E C -0.231 176.340 176.600 -0.047 0.000 1.063 383 E CA 0.005 56.380 56.400 -0.043 0.000 0.944 383 E CB 0.363 30.057 29.700 -0.009 0.000 0.950 383 E HN 0.576 nan 8.360 nan 0.000 0.444 384 N N 2.498 121.178 118.700 -0.033 0.000 2.971 384 N HA -0.043 4.697 4.740 -0.000 0.000 0.294 384 N C -1.097 174.424 175.510 0.020 0.000 1.210 384 N CA 0.387 53.429 53.050 -0.012 0.000 1.157 384 N CB 0.039 38.519 38.487 -0.011 0.000 1.450 384 N HN 0.351 nan 8.380 nan 0.000 0.527 385 E N 1.084 121.307 120.200 0.039 0.000 2.340 385 E HA 0.137 4.487 4.350 -0.000 0.000 0.273 385 E C 0.065 176.735 176.600 0.116 0.000 0.891 385 E CA -0.487 55.952 56.400 0.065 0.000 0.757 385 E CB 1.530 31.260 29.700 0.049 0.000 1.231 385 E HN 0.168 nan 8.360 nan 0.000 0.439 386 K N 1.839 122.328 120.400 0.148 0.000 1.977 386 K HA -0.264 4.056 4.320 -0.000 0.000 0.218 386 K C 1.639 178.368 176.600 0.215 0.000 1.051 386 K CA 2.292 58.730 56.287 0.252 0.000 0.953 386 K CB -0.116 32.525 32.500 0.235 0.000 0.727 386 K HN 0.514 nan 8.250 nan 0.000 0.445 387 E N 0.434 120.709 120.200 0.125 0.000 2.147 387 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 387 E C 1.946 178.608 176.600 0.103 0.000 1.005 387 E CA 1.723 58.169 56.400 0.076 0.000 0.810 387 E CB 0.050 29.779 29.700 0.047 0.000 0.736 387 E HN 0.206 nan 8.360 nan 0.000 0.460 388 R N -0.517 120.045 120.500 0.102 0.000 2.127 388 R HA 0.107 4.447 4.340 -0.000 0.000 0.217 388 R C 2.401 178.787 176.300 0.144 0.000 1.074 388 R CA 1.004 57.164 56.100 0.101 0.000 0.991 388 R CB -0.072 30.270 30.300 0.070 0.000 0.895 388 R HN 0.289 nan 8.270 nan 0.000 0.450 389 I N -0.276 120.395 120.570 0.169 0.000 2.202 389 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 389 I C 2.132 178.405 176.117 0.260 0.000 1.091 389 I CA 1.183 62.634 61.300 0.252 0.000 1.368 389 I CB -0.385 37.786 38.000 0.285 0.000 1.058 389 I HN 0.143 nan 8.210 nan 0.000 0.410 390 Y N 2.071 122.303 120.300 -0.114 0.000 2.030 390 Y HA -0.435 4.115 4.550 -0.000 0.000 0.272 390 Y C 2.525 178.274 175.900 -0.252 0.000 1.185 390 Y CA 1.867 59.594 58.100 -0.621 0.000 1.120 390 Y CB -0.737 37.077 38.460 -1.078 0.000 0.955 390 Y HN 0.157 nan 8.280 nan 0.000 0.495 391 A N -0.341 122.348 122.820 -0.217 0.000 1.883 391 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 391 A C 2.150 179.639 177.584 -0.158 0.000 1.186 391 A CA 1.775 53.669 52.037 -0.239 0.000 0.624 391 A CB -1.877 17.100 19.000 -0.039 0.000 0.822 391 A HN 0.854 nan 8.150 nan 0.000 0.444 392 W N 0.329 121.540 121.300 -0.147 0.000 2.317 392 W HA -0.084 4.576 4.660 -0.000 0.000 0.318 392 W C 0.984 177.442 176.519 -0.102 0.000 1.227 392 W CA 1.705 58.996 57.345 -0.090 0.000 1.269 392 W CB -0.497 28.944 29.460 -0.032 0.000 1.155 392 W HN 0.298 nan 8.180 nan 0.000 0.484 396 R N 0.588 120.823 120.500 -0.443 0.000 2.280 396 R HA 0.213 4.552 4.340 -0.000 0.000 0.195 396 R C 1.047 177.166 176.300 -0.301 0.000 0.935 396 R CA 0.858 56.678 56.100 -0.466 0.000 1.033 396 R CB 0.120 29.924 30.300 -0.827 0.000 0.964 396 R HN -0.104 nan 8.270 nan 0.000 0.489 397 N N 1.493 120.048 118.700 -0.242 0.000 2.376 397 N HA -0.072 4.668 4.740 -0.000 0.000 0.177 397 N C 1.194 176.622 175.510 -0.137 0.000 1.024 397 N CA 1.112 54.065 53.050 -0.161 0.000 0.893 397 N CB 0.074 38.485 38.487 -0.126 0.000 0.980 397 N HN 0.444 nan 8.380 nan 0.000 0.439 398 R N -0.770 119.644 120.500 -0.144 0.000 2.299 398 R HA 0.242 4.582 4.340 -0.000 0.000 0.197 398 R C 1.261 177.496 176.300 -0.109 0.000 0.971 398 R CA 0.853 56.885 56.100 -0.114 0.000 1.030 398 R CB -0.625 29.612 30.300 -0.104 0.000 0.932 398 R HN -0.094 nan 8.270 nan 0.000 0.477 399 T N 0.879 115.354 114.554 -0.131 0.000 2.937 399 T HA 0.064 4.414 4.350 -0.000 0.000 0.260 399 T C 1.572 176.214 174.700 -0.096 0.000 1.051 399 T CA 0.703 62.733 62.100 -0.116 0.000 1.141 399 T CB -0.027 68.755 68.868 -0.143 0.000 0.879 399 T HN 0.255 nan 8.240 nan 0.000 0.459 400 R N 1.311 121.750 120.500 -0.102 0.000 2.193 400 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 400 R C 2.116 178.375 176.300 -0.067 0.000 1.110 400 R CA 0.841 56.894 56.100 -0.079 0.000 0.988 400 R CB -0.204 30.050 30.300 -0.077 0.000 0.871 400 R HN 0.463 nan 8.270 nan 0.000 0.458 401 E N 1.059 121.216 120.200 -0.072 0.000 2.076 401 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 401 E C 1.659 178.227 176.600 -0.053 0.000 0.979 401 E CA 0.805 57.169 56.400 -0.061 0.000 0.807 401 E CB -0.050 29.612 29.700 -0.064 0.000 0.761 401 E HN 0.262 nan 8.360 nan 0.000 0.454 402 K N 0.615 120.981 120.400 -0.057 0.000 2.439 402 K HA -0.014 4.306 4.320 -0.000 0.000 0.197 402 K C 1.510 178.084 176.600 -0.043 0.000 1.041 402 K CA 0.343 56.601 56.287 -0.049 0.000 0.970 402 K CB 0.157 32.626 32.500 -0.052 0.000 0.773 402 K HN -0.005 nan 8.250 nan 0.000 0.479 403 N N -0.013 118.660 118.700 -0.045 0.000 2.387 403 N HA -0.035 4.705 4.740 -0.000 0.000 0.176 403 N C 0.992 176.483 175.510 -0.032 0.000 1.022 403 N CA 0.647 53.675 53.050 -0.038 0.000 0.883 403 N CB 0.113 38.575 38.487 -0.041 0.000 1.019 403 N HN 0.251 nan 8.380 nan 0.000 0.435 404 C N 0.000 119.280 119.300 -0.033 0.000 2.653 404 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 404 C CA 0.000 59.001 59.018 -0.028 0.000 1.963 404 C CB 0.000 27.724 27.740 -0.027 0.000 2.134 404 C HN 0.000 nan 8.230 nan 0.000 0.568