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 2ekg_1_A DATA FIRST_RESID 5 DATA SEQUENCE LAYRSFVLGV AGHPQVERLI KHRAKGLVRR YVAGETLEEA LKAAEALERE DATA SEQUENCE GVHAILDLLG EMVRTEEEAR AFQRGLLELV WALAGKPWPK YISLXLTQLG DATA SEQUENCE LDLSEDLALA LLREVLREAE PRGVFVRLDM EDSPRVEATL RLYRALREEG DATA SEQUENCE FSQVGIVLQS YLYRTEKDLL DLLPYRPNLR LVKGAYREPK EVAFPDKRLI DATA SEQUENCE DAEYLHLGKL ALKEGLYVAF ATHDPRIIAE LKRYTEAMGI PRSRFEFQFL DATA SEQUENCE YGVRPEEQRR LAREGYTVRA YVPYGRDWYP YLTRRIAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.918 176.870 0.080 0.000 1.165 5 L CA 0.000 54.882 54.840 0.070 0.000 0.813 5 L CB 0.000 42.084 42.059 0.041 0.000 0.961 6 A N -0.286 122.585 122.820 0.085 0.000 1.969 6 A HA -0.214 4.088 4.320 -0.031 0.000 0.218 6 A C 1.808 179.473 177.584 0.134 0.000 1.169 6 A CA 1.874 53.961 52.037 0.084 0.000 0.635 6 A CB -0.756 18.277 19.000 0.054 0.000 0.810 6 A HN 0.657 nan 8.150 nan 0.000 0.445 7 Y N 0.676 121.002 120.300 0.044 0.000 2.181 7 Y HA -0.188 4.343 4.550 -0.032 0.000 0.288 7 Y C 2.417 178.388 175.900 0.119 0.000 1.146 7 Y CA 1.909 60.061 58.100 0.087 0.000 1.164 7 Y CB -0.254 38.231 38.460 0.043 0.000 0.982 7 Y HN 0.246 nan 8.280 nan 0.000 0.515 8 R N -0.257 120.249 120.500 0.009 0.000 2.080 8 R HA -0.164 4.157 4.340 -0.031 0.000 0.236 8 R C 2.501 178.734 176.300 -0.112 0.000 1.137 8 R CA 1.721 57.763 56.100 -0.097 0.000 0.943 8 R CB -0.735 29.569 30.300 0.005 0.000 0.846 8 R HN 0.270 nan 8.270 nan 0.000 0.431 9 S N 0.896 116.580 115.700 -0.025 0.000 2.359 9 S HA -0.211 4.240 4.470 -0.031 0.000 0.222 9 S C 1.598 176.191 174.600 -0.012 0.000 1.038 9 S CA 1.657 59.851 58.200 -0.010 0.000 1.051 9 S CB -0.469 62.749 63.200 0.030 0.000 0.944 9 S HN 0.305 nan 8.310 nan 0.000 0.433 10 F N 2.660 122.537 119.950 -0.121 0.000 2.065 10 F HA -0.224 4.284 4.527 -0.032 0.000 0.298 10 F C 2.323 178.021 175.800 -0.171 0.000 1.112 10 F CA 1.510 59.437 58.000 -0.122 0.000 1.212 10 F CB -0.973 37.965 39.000 -0.104 0.000 0.975 10 F HN 0.100 nan 8.300 nan 0.000 0.476 11 V N 1.027 120.711 119.914 -0.384 0.000 2.233 11 V HA -0.190 3.911 4.120 -0.031 0.000 0.247 11 V C 2.831 178.707 176.094 -0.363 0.000 1.050 11 V CA 3.860 65.866 62.300 -0.490 0.000 1.010 11 V CB -1.722 29.781 31.823 -0.533 0.000 0.637 11 V HN 0.574 nan 8.190 nan 0.000 0.444 12 L N 0.219 121.285 121.223 -0.262 0.000 2.081 12 L HA 0.026 4.348 4.340 -0.031 0.000 0.212 12 L C 2.760 179.530 176.870 -0.166 0.000 1.080 12 L CA 3.413 58.140 54.840 -0.189 0.000 0.754 12 L CB -2.086 39.891 42.059 -0.137 0.000 0.893 12 L HN 0.689 nan 8.230 nan 0.000 0.433 13 G N -1.437 107.256 108.800 -0.179 0.000 2.414 13 G HA2 -0.120 3.821 3.960 -0.031 0.000 0.215 13 G HA3 -0.120 3.821 3.960 -0.031 0.000 0.215 13 G C 1.827 176.625 174.900 -0.169 0.000 1.188 13 G CA 1.377 46.392 45.100 -0.142 0.000 0.783 13 G HN 0.561 nan 8.290 nan 0.000 0.537 14 V N 1.422 121.138 119.914 -0.331 0.000 2.407 14 V HA 0.005 4.106 4.120 -0.031 0.000 0.248 14 V C 3.169 179.180 176.094 -0.139 0.000 1.055 14 V CA 2.326 64.442 62.300 -0.307 0.000 1.049 14 V CB -0.614 30.838 31.823 -0.618 0.000 0.662 14 V HN 0.439 nan 8.190 nan 0.000 0.455 15 A N 0.125 122.855 122.820 -0.150 0.000 1.940 15 A HA -0.112 4.190 4.320 -0.031 0.000 0.219 15 A C 2.308 179.956 177.584 0.108 0.000 1.176 15 A CA 1.925 53.939 52.037 -0.039 0.000 0.631 15 A CB -1.334 17.571 19.000 -0.159 0.000 0.814 15 A HN 0.700 nan 8.150 nan 0.000 0.446 16 G N -1.932 106.898 108.800 0.050 0.000 2.559 16 G HA2 -0.102 3.840 3.960 -0.031 0.000 0.216 16 G HA3 -0.102 3.840 3.960 -0.031 0.000 0.216 16 G C 0.751 175.698 174.900 0.077 0.000 1.126 16 G CA 0.413 45.557 45.100 0.073 0.000 0.778 16 G HN 0.662 nan 8.290 nan 0.000 0.543 17 H N 1.611 120.680 119.070 -0.001 0.000 2.803 17 H HA 0.121 4.658 4.556 -0.031 0.000 0.330 17 H C -1.112 174.201 175.328 -0.024 0.000 1.057 17 H CA -1.695 54.344 56.048 -0.016 0.000 1.458 17 H CB 2.059 31.807 29.762 -0.024 0.000 1.470 17 H HN 0.013 nan 8.280 nan 0.000 0.560 18 P HA -0.151 nan 4.420 nan 0.000 0.218 18 P C 1.367 178.727 177.300 0.100 0.000 1.148 18 P CA 1.838 64.940 63.100 0.004 0.000 0.822 18 P CB 0.121 31.773 31.700 -0.079 0.000 0.784 19 Q N 0.168 120.157 119.800 0.315 0.000 2.172 19 Q HA -0.030 4.291 4.340 -0.031 0.000 0.200 19 Q C 2.391 178.429 176.000 0.063 0.000 0.964 19 Q CA 1.584 57.478 55.803 0.152 0.000 0.855 19 Q CB -1.741 27.071 28.738 0.123 0.000 0.918 19 Q HN 0.146 nan 8.270 nan 0.000 0.444 20 V N 0.949 120.910 119.914 0.079 0.000 2.307 20 V HA -0.277 3.824 4.120 -0.031 0.000 0.245 20 V C 2.442 178.570 176.094 0.056 0.000 1.045 20 V CA 2.134 64.464 62.300 0.050 0.000 1.024 20 V CB -0.380 31.478 31.823 0.058 0.000 0.651 20 V HN 0.806 nan 8.190 nan 0.000 0.449 21 E N 0.240 120.425 120.200 -0.024 0.000 2.110 21 E HA -0.263 4.068 4.350 -0.031 0.000 0.193 21 E C 2.479 178.978 176.600 -0.168 0.000 0.988 21 E CA 1.717 57.934 56.400 -0.304 0.000 0.804 21 E CB -0.055 29.283 29.700 -0.603 0.000 0.745 21 E HN 0.580 nan 8.360 nan 0.000 0.458 22 R N 0.639 121.096 120.500 -0.072 0.000 2.081 22 R HA -0.110 4.211 4.340 -0.031 0.000 0.235 22 R C 2.195 178.509 176.300 0.023 0.000 1.131 22 R CA 1.503 57.591 56.100 -0.021 0.000 0.960 22 R CB -1.440 28.858 30.300 -0.003 0.000 0.856 22 R HN 0.278 nan 8.270 nan 0.000 0.436 23 L N 0.210 121.454 121.223 0.034 0.000 2.027 23 L HA 0.038 4.360 4.340 -0.031 0.000 0.206 23 L C 2.448 179.371 176.870 0.088 0.000 1.074 23 L CA 1.711 56.584 54.840 0.054 0.000 0.745 23 L CB -0.202 41.885 42.059 0.047 0.000 0.898 23 L HN 0.420 nan 8.230 nan 0.000 0.433 24 I N -0.561 120.084 120.570 0.124 0.000 2.226 24 I HA -0.301 3.851 4.170 -0.031 0.000 0.245 24 I C 2.345 178.597 176.117 0.224 0.000 1.100 24 I CA 1.386 62.808 61.300 0.204 0.000 1.374 24 I CB -0.322 37.877 38.000 0.332 0.000 1.057 24 I HN 0.219 nan 8.210 nan 0.000 0.413 25 K N -0.533 119.989 120.400 0.203 0.000 2.211 25 K HA -0.160 4.142 4.320 -0.031 0.000 0.203 25 K C 2.183 178.865 176.600 0.137 0.000 1.050 25 K CA 1.532 57.956 56.287 0.228 0.000 0.945 25 K CB -0.322 32.292 32.500 0.189 0.000 0.732 25 K HN 0.635 nan 8.250 nan 0.000 0.451 26 H N 0.200 119.328 119.070 0.097 0.000 2.557 26 H HA 0.276 4.813 4.556 -0.031 0.000 0.281 26 H C 1.878 177.242 175.328 0.060 0.000 0.990 26 H CA 0.470 56.558 56.048 0.067 0.000 1.278 26 H CB 0.280 30.073 29.762 0.051 0.000 1.451 26 H HN -0.073 nan 8.280 nan 0.000 0.516 27 R N -0.574 119.967 120.500 0.068 0.000 2.344 27 R HA 0.458 4.779 4.340 -0.031 0.000 0.209 27 R C 1.210 177.548 176.300 0.064 0.000 0.886 27 R CA 0.864 56.998 56.100 0.057 0.000 1.040 27 R CB 0.728 31.060 30.300 0.053 0.000 1.114 27 R HN 0.495 nan 8.270 nan 0.000 0.547 28 A N 0.197 123.069 122.820 0.087 0.000 2.749 28 A HA 0.260 4.561 4.320 -0.031 0.000 0.299 28 A C 0.607 178.242 177.584 0.085 0.000 1.105 28 A CA -0.367 51.726 52.037 0.093 0.000 0.987 28 A CB -0.007 19.070 19.000 0.127 0.000 1.180 28 A HN 0.056 nan 8.150 nan 0.000 0.528 29 K N -0.197 120.234 120.400 0.053 0.000 2.097 29 K HA -0.131 4.170 4.320 -0.031 0.000 0.206 29 K C 2.072 178.668 176.600 -0.007 0.000 1.049 29 K CA 1.450 57.745 56.287 0.013 0.000 0.933 29 K CB -0.048 32.453 32.500 0.002 0.000 0.717 29 K HN 0.539 nan 8.250 nan 0.000 0.442 30 G N 1.543 110.344 108.800 0.002 0.000 2.422 30 G HA2 -0.240 3.701 3.960 -0.031 0.000 0.218 30 G HA3 -0.240 3.701 3.960 -0.031 0.000 0.218 30 G C 1.429 176.317 174.900 -0.019 0.000 1.146 30 G CA 0.451 45.539 45.100 -0.019 0.000 0.769 30 G HN 0.152 nan 8.290 nan 0.000 0.547 31 L N 0.792 122.035 121.223 0.033 0.000 2.027 31 L HA 0.026 4.347 4.340 -0.031 0.000 0.206 31 L C 2.942 179.884 176.870 0.121 0.000 1.074 31 L CA 1.398 56.289 54.840 0.085 0.000 0.745 31 L CB -0.575 41.573 42.059 0.147 0.000 0.898 31 L HN 0.074 nan 8.230 nan 0.000 0.433 32 V N 0.151 120.127 119.914 0.102 0.000 2.287 32 V HA -0.309 3.792 4.120 -0.031 0.000 0.248 32 V C 2.661 178.757 176.094 0.004 0.000 1.053 32 V CA 2.196 64.533 62.300 0.062 0.000 1.027 32 V CB -0.783 30.950 31.823 -0.150 0.000 0.646 32 V HN 0.453 nan 8.190 nan 0.000 0.447 33 R N -0.549 119.918 120.500 -0.055 0.000 2.280 33 R HA -0.076 4.246 4.340 -0.031 0.000 0.207 33 R C 2.406 178.655 176.300 -0.084 0.000 1.043 33 R CA 0.684 56.757 56.100 -0.045 0.000 1.006 33 R CB -0.302 29.966 30.300 -0.054 0.000 0.885 33 R HN 0.480 nan 8.270 nan 0.000 0.467 34 R N -0.083 120.286 120.500 -0.219 0.000 2.092 34 R HA -0.149 4.172 4.340 -0.031 0.000 0.231 34 R C 0.772 176.662 176.300 -0.683 0.000 1.119 34 R CA 1.520 57.286 56.100 -0.556 0.000 0.970 34 R CB 0.109 29.957 30.300 -0.753 0.000 0.864 34 R HN 0.205 nan 8.270 nan 0.000 0.440 35 Y N -1.140 119.183 120.300 0.037 0.000 2.444 35 Y HA 0.204 4.744 4.550 -0.017 0.000 0.252 35 Y C 0.216 176.372 175.900 0.426 0.000 1.091 35 Y CA -0.297 57.935 58.100 0.220 0.000 1.276 35 Y CB 1.082 39.682 38.460 0.234 0.000 1.170 35 Y HN -0.093 nan 8.280 nan 0.000 0.517 36 V N -3.046 117.123 119.914 0.424 0.000 2.925 36 V HA 0.847 4.948 4.120 -0.031 0.000 0.311 36 V C 0.446 176.631 176.094 0.152 0.000 1.104 36 V CA -0.609 61.842 62.300 0.252 0.000 0.954 36 V CB 1.573 33.475 31.823 0.132 0.000 1.022 36 V HN -0.056 nan 8.190 nan 0.000 0.427 37 A N 2.486 125.320 122.820 0.023 0.000 2.016 37 A HA 0.698 5.000 4.320 -0.031 0.000 0.217 37 A C 1.460 179.011 177.584 -0.054 0.000 1.162 37 A CA 1.441 53.453 52.037 -0.043 0.000 0.662 37 A CB -0.631 18.263 19.000 -0.176 0.000 0.812 37 A HN 2.661 nan 8.150 nan 0.000 0.450 38 G N -1.679 107.075 108.800 -0.076 0.000 2.340 38 G HA2 0.127 4.068 3.960 -0.031 0.000 0.282 38 G HA3 0.127 4.068 3.960 -0.031 0.000 0.282 38 G C -0.187 174.698 174.900 -0.025 0.000 1.312 38 G CA 0.036 45.056 45.100 -0.133 0.000 0.942 38 G HN 0.034 nan 8.290 nan 0.000 0.495 39 E N -0.506 119.713 120.200 0.031 0.000 2.400 39 E HA 0.146 4.477 4.350 -0.031 0.000 0.195 39 E C 1.096 177.824 176.600 0.213 0.000 1.012 39 E CA 1.058 57.563 56.400 0.176 0.000 0.875 39 E CB 0.496 30.320 29.700 0.208 0.000 0.859 39 E HN 0.661 nan 8.360 nan 0.000 0.498 40 T N -1.919 112.733 114.554 0.164 0.000 2.908 40 T HA 0.246 4.577 4.350 -0.031 0.000 0.290 40 T C 0.750 175.461 174.700 0.018 0.000 1.034 40 T CA -0.847 61.335 62.100 0.138 0.000 1.010 40 T CB 2.047 70.950 68.868 0.058 0.000 1.068 40 T HN -0.069 nan 8.240 nan 0.000 0.481 41 L N 1.233 122.422 121.223 -0.056 0.000 2.042 41 L HA 0.017 4.339 4.340 -0.031 0.000 0.210 41 L C 2.316 179.021 176.870 -0.274 0.000 1.076 41 L CA 2.023 56.630 54.840 -0.388 0.000 0.749 41 L CB -1.149 40.818 42.059 -0.152 0.000 0.893 41 L HN 0.835 nan 8.230 nan 0.000 0.432 42 E N 0.199 120.329 120.200 -0.118 0.000 2.097 42 E HA -0.248 4.083 4.350 -0.031 0.000 0.196 42 E C 2.148 178.694 176.600 -0.091 0.000 1.000 42 E CA 1.933 58.288 56.400 -0.074 0.000 0.804 42 E CB -0.246 29.436 29.700 -0.030 0.000 0.740 42 E HN 0.644 nan 8.360 nan 0.000 0.454 43 E N -0.087 120.053 120.200 -0.099 0.000 2.107 43 E HA -0.092 4.240 4.350 -0.031 0.000 0.191 43 E C 2.029 178.537 176.600 -0.153 0.000 0.982 43 E CA 0.815 57.158 56.400 -0.094 0.000 0.809 43 E CB -0.137 29.526 29.700 -0.062 0.000 0.756 43 E HN 0.281 nan 8.360 nan 0.000 0.459 44 A N 1.258 123.915 122.820 -0.272 0.000 1.902 44 A HA -0.178 4.123 4.320 -0.031 0.000 0.217 44 A C 2.187 179.622 177.584 -0.248 0.000 1.181 44 A CA 1.125 52.946 52.037 -0.361 0.000 0.623 44 A CB -0.674 17.848 19.000 -0.798 0.000 0.818 44 A HN 0.137 nan 8.150 nan 0.000 0.443 45 L N -0.999 120.119 121.223 -0.175 0.000 2.046 45 L HA -0.209 4.112 4.340 -0.031 0.000 0.208 45 L C 2.587 179.448 176.870 -0.015 0.000 1.077 45 L CA 1.802 56.635 54.840 -0.011 0.000 0.747 45 L CB -0.446 41.640 42.059 0.045 0.000 0.896 45 L HN 0.339 nan 8.230 nan 0.000 0.432 46 K N 0.027 120.397 120.400 -0.049 0.000 2.097 46 K HA -0.136 4.166 4.320 -0.031 0.000 0.206 46 K C 2.244 178.793 176.600 -0.084 0.000 1.049 46 K CA 1.324 57.584 56.287 -0.044 0.000 0.933 46 K CB -0.254 32.224 32.500 -0.036 0.000 0.717 46 K HN 0.290 nan 8.250 nan 0.000 0.442 47 A N 1.325 124.070 122.820 -0.124 0.000 1.902 47 A HA -0.120 4.182 4.320 -0.031 0.000 0.217 47 A C 2.356 179.810 177.584 -0.217 0.000 1.181 47 A CA 1.835 53.782 52.037 -0.150 0.000 0.623 47 A CB -0.758 18.082 19.000 -0.267 0.000 0.818 47 A HN 0.329 nan 8.150 nan 0.000 0.443 48 A N -0.205 122.438 122.820 -0.295 0.000 1.902 48 A HA -0.168 4.134 4.320 -0.031 0.000 0.217 48 A C 1.930 179.150 177.584 -0.606 0.000 1.181 48 A CA 1.650 53.400 52.037 -0.479 0.000 0.623 48 A CB -0.475 18.175 19.000 -0.584 0.000 0.818 48 A HN 0.522 nan 8.150 nan 0.000 0.443 49 E N -0.000 119.952 120.200 -0.412 0.000 2.085 49 E HA -0.189 4.142 4.350 -0.031 0.000 0.194 49 E C 2.350 178.822 176.600 -0.213 0.000 0.994 49 E CA 1.267 57.491 56.400 -0.293 0.000 0.801 49 E CB -0.548 29.125 29.700 -0.044 0.000 0.743 49 E HN 0.602 nan 8.360 nan 0.000 0.453 50 A N 1.378 124.109 122.820 -0.149 0.000 1.902 50 A HA -0.137 4.164 4.320 -0.031 0.000 0.217 50 A C 2.392 179.913 177.584 -0.105 0.000 1.181 50 A CA 1.027 53.008 52.037 -0.093 0.000 0.623 50 A CB -0.717 18.256 19.000 -0.045 0.000 0.818 50 A HN 0.144 nan 8.150 nan 0.000 0.443 51 L N -0.590 120.554 121.223 -0.131 0.000 2.012 51 L HA -0.194 4.127 4.340 -0.031 0.000 0.210 51 L C 2.680 179.441 176.870 -0.182 0.000 1.073 51 L CA 1.441 56.205 54.840 -0.127 0.000 0.748 51 L CB -0.528 41.456 42.059 -0.126 0.000 0.891 51 L HN 0.369 nan 8.230 nan 0.000 0.431 52 E N 0.145 120.185 120.200 -0.267 0.000 2.153 52 E HA -0.197 4.134 4.350 -0.031 0.000 0.194 52 E C 2.263 178.782 176.600 -0.136 0.000 0.988 52 E CA 0.943 57.196 56.400 -0.244 0.000 0.811 52 E CB -0.133 29.333 29.700 -0.390 0.000 0.746 52 E HN 0.466 nan 8.360 nan 0.000 0.466 53 R N 0.674 121.105 120.500 -0.115 0.000 2.193 53 R HA -0.091 4.230 4.340 -0.031 0.000 0.229 53 R C 1.476 177.738 176.300 -0.063 0.000 1.110 53 R CA 0.777 56.838 56.100 -0.065 0.000 0.988 53 R CB 0.047 30.315 30.300 -0.052 0.000 0.871 53 R HN 0.157 nan 8.270 nan 0.000 0.458 54 E N -0.651 119.499 120.200 -0.085 0.000 2.474 54 E HA 0.089 4.421 4.350 -0.031 0.000 0.195 54 E C 0.888 177.431 176.600 -0.095 0.000 1.039 54 E CA 0.497 56.849 56.400 -0.080 0.000 0.881 54 E CB 0.998 30.649 29.700 -0.082 0.000 0.970 54 E HN 0.469 nan 8.360 nan 0.000 0.486 55 G N 1.245 109.972 108.800 -0.122 0.000 2.143 55 G HA2 -0.266 3.675 3.960 -0.031 0.000 0.249 55 G HA3 -0.266 3.675 3.960 -0.031 0.000 0.249 55 G C 0.271 174.993 174.900 -0.297 0.000 0.981 55 G CA 0.362 45.366 45.100 -0.160 0.000 0.665 55 G HN 0.173 nan 8.290 nan 0.000 0.528 56 V N 2.501 122.242 119.914 -0.288 0.000 2.483 56 V HA 0.578 4.679 4.120 -0.031 0.000 0.295 56 V C 0.519 176.402 176.094 -0.352 0.000 1.035 56 V CA -1.223 60.906 62.300 -0.285 0.000 0.896 56 V CB 1.518 33.269 31.823 -0.121 0.000 0.986 56 V HN 0.345 nan 8.190 nan 0.000 0.447 57 H N 2.181 121.258 119.070 0.013 0.000 2.499 57 H HA 0.770 5.309 4.556 -0.027 0.000 0.352 57 H C 0.076 175.374 175.328 -0.049 0.000 1.237 57 H CA -0.361 55.676 56.048 -0.019 0.000 1.343 57 H CB 1.789 31.591 29.762 0.066 0.000 1.578 57 H HN 0.748 nan 8.280 nan 0.000 0.577 58 A N 1.406 124.251 122.820 0.041 0.000 2.350 58 A HA 0.559 4.861 4.320 -0.031 0.000 0.324 58 A C -0.340 177.210 177.584 -0.057 0.000 1.118 58 A CA -0.676 51.324 52.037 -0.061 0.000 0.783 58 A CB 0.580 19.465 19.000 -0.193 0.000 1.236 58 A HN 0.579 nan 8.150 nan 0.000 0.457 59 I N 2.672 123.142 120.570 -0.167 0.000 2.330 59 I HA 0.260 4.412 4.170 -0.031 0.000 0.289 59 I C -0.683 175.297 176.117 -0.228 0.000 1.001 59 I CA -0.196 60.931 61.300 -0.288 0.000 1.193 59 I CB 1.345 39.053 38.000 -0.487 0.000 1.345 59 I HN 0.474 nan 8.210 nan 0.000 0.461 60 L N 5.793 126.968 121.223 -0.079 0.000 2.265 60 L HA 0.347 4.669 4.340 -0.031 0.000 0.288 60 L C -0.513 176.323 176.870 -0.057 0.000 1.058 60 L CA -0.219 54.590 54.840 -0.052 0.000 0.809 60 L CB 0.924 43.009 42.059 0.043 0.000 1.179 60 L HN 0.553 nan 8.230 nan 0.000 0.429 61 D N 3.931 124.241 120.400 -0.149 0.000 2.453 61 D HA 0.269 4.890 4.640 -0.031 0.000 0.238 61 D C -0.776 175.399 176.300 -0.209 0.000 1.088 61 D CA -0.578 53.300 54.000 -0.204 0.000 0.854 61 D CB 1.281 41.779 40.800 -0.503 0.000 1.076 61 D HN 0.169 nan 8.370 nan 0.000 0.533 62 L N 4.664 125.739 121.223 -0.247 0.000 2.462 62 L HA 0.328 4.649 4.340 -0.031 0.000 0.272 62 L C -1.097 175.653 176.870 -0.200 0.000 1.166 62 L CA 0.232 54.712 54.840 -0.601 0.000 0.880 62 L CB 0.255 41.981 42.059 -0.556 0.000 1.142 62 L HN 0.455 nan 8.230 nan 0.000 0.473 63 L N 5.660 126.722 121.223 -0.268 0.000 2.307 63 L HA 0.808 5.129 4.340 -0.031 0.000 0.282 63 L C 0.566 177.494 176.870 0.097 0.000 1.051 63 L CA -0.322 54.516 54.840 -0.002 0.000 0.804 63 L CB 1.375 43.423 42.059 -0.019 0.000 1.197 63 L HN 0.805 nan 8.230 nan 0.000 0.431 64 G N 1.402 110.338 108.800 0.227 0.000 2.692 64 G HA2 0.415 4.356 3.960 -0.031 0.000 0.291 64 G HA3 0.415 4.356 3.960 -0.031 0.000 0.291 64 G C -1.277 173.688 174.900 0.109 0.000 1.423 64 G CA -0.610 44.616 45.100 0.209 0.000 0.843 64 G HN 0.540 nan 8.290 nan 0.000 0.486 65 E N 0.386 120.631 120.200 0.075 0.000 2.436 65 E HA 0.022 4.353 4.350 -0.031 0.000 0.262 65 E C 0.709 177.310 176.600 0.001 0.000 1.063 65 E CA 0.027 56.446 56.400 0.032 0.000 0.944 65 E CB 0.885 30.601 29.700 0.025 0.000 0.950 65 E HN 0.534 nan 8.360 nan 0.000 0.444 66 M N 2.722 122.312 119.600 -0.016 0.000 2.284 66 M HA -0.009 4.453 4.480 -0.031 0.000 0.351 66 M C -0.880 175.390 176.300 -0.050 0.000 1.443 66 M CA -0.070 55.203 55.300 -0.045 0.000 1.031 66 M CB 0.362 32.945 32.600 -0.027 0.000 1.893 66 M HN 0.179 nan 8.290 nan 0.000 0.456 67 V N 7.756 127.615 119.914 -0.092 0.000 2.521 67 V HA 0.086 4.188 4.120 -0.031 0.000 0.286 67 V C 0.953 177.018 176.094 -0.048 0.000 1.034 67 V CA 0.497 62.754 62.300 -0.072 0.000 1.045 67 V CB 0.756 32.506 31.823 -0.123 0.000 0.974 67 V HN 0.968 nan 8.190 nan 0.000 0.480 68 R N 1.895 122.380 120.500 -0.026 0.000 2.517 68 R HA 0.186 4.508 4.340 -0.031 0.000 0.265 68 R C 0.368 176.660 176.300 -0.013 0.000 0.921 68 R CA 0.332 56.420 56.100 -0.019 0.000 1.054 68 R CB 1.064 31.356 30.300 -0.014 0.000 1.340 68 R HN 0.822 nan 8.270 nan 0.000 0.551 69 T N -3.267 111.283 114.554 -0.007 0.000 2.883 69 T HA 0.201 4.533 4.350 -0.031 0.000 0.296 69 T C 0.684 175.386 174.700 0.003 0.000 1.117 69 T CA -0.897 61.202 62.100 -0.001 0.000 1.006 69 T CB 2.529 71.400 68.868 0.004 0.000 1.191 69 T HN 0.012 nan 8.240 nan 0.000 0.508 70 E N 0.360 120.563 120.200 0.005 0.000 2.085 70 E HA -0.229 4.102 4.350 -0.031 0.000 0.194 70 E C 1.433 178.045 176.600 0.019 0.000 0.994 70 E CA 1.759 58.165 56.400 0.010 0.000 0.801 70 E CB -0.073 29.633 29.700 0.009 0.000 0.743 70 E HN 0.748 nan 8.360 nan 0.000 0.453 71 E N 0.811 121.023 120.200 0.019 0.000 2.058 71 E HA -0.208 4.123 4.350 -0.031 0.000 0.194 71 E C 1.954 178.576 176.600 0.036 0.000 0.997 71 E CA 1.681 58.097 56.400 0.026 0.000 0.801 71 E CB -0.098 29.615 29.700 0.022 0.000 0.746 71 E HN 0.370 nan 8.360 nan 0.000 0.450 72 E N 0.044 120.264 120.200 0.034 0.000 2.110 72 E HA -0.155 4.177 4.350 -0.031 0.000 0.193 72 E C 2.029 178.673 176.600 0.073 0.000 0.988 72 E CA 0.898 57.327 56.400 0.049 0.000 0.804 72 E CB -0.151 29.567 29.700 0.031 0.000 0.745 72 E HN 0.292 nan 8.360 nan 0.000 0.458 73 A N 1.409 124.258 122.820 0.048 0.000 1.902 73 A HA -0.205 4.097 4.320 -0.031 0.000 0.217 73 A C 2.049 179.691 177.584 0.097 0.000 1.181 73 A CA 1.369 53.442 52.037 0.059 0.000 0.623 73 A CB -0.365 18.646 19.000 0.019 0.000 0.818 73 A HN 0.080 nan 8.150 nan 0.000 0.443 74 R N -0.618 119.920 120.500 0.065 0.000 2.092 74 R HA -0.027 4.294 4.340 -0.031 0.000 0.231 74 R C 2.474 178.810 176.300 0.060 0.000 1.119 74 R CA 1.051 57.184 56.100 0.055 0.000 0.970 74 R CB -0.450 29.873 30.300 0.039 0.000 0.864 74 R HN 0.516 nan 8.270 nan 0.000 0.440 75 A N 0.852 123.715 122.820 0.072 0.000 1.902 75 A HA -0.202 4.100 4.320 -0.031 0.000 0.217 75 A C 1.949 179.572 177.584 0.066 0.000 1.181 75 A CA 1.153 53.228 52.037 0.063 0.000 0.623 75 A CB -0.612 18.430 19.000 0.070 0.000 0.818 75 A HN 0.333 nan 8.150 nan 0.000 0.443 76 F N 0.348 120.285 119.950 -0.021 0.000 2.102 76 F HA -0.184 4.325 4.527 -0.031 0.000 0.298 76 F C 2.574 178.344 175.800 -0.049 0.000 1.105 76 F CA 2.179 60.159 58.000 -0.034 0.000 1.239 76 F CB -0.249 38.732 39.000 -0.032 0.000 0.991 76 F HN 0.345 nan 8.300 nan 0.000 0.474 77 Q N 0.190 120.056 119.800 0.110 0.000 2.096 77 Q HA -0.304 4.018 4.340 -0.031 0.000 0.204 77 Q C 2.363 178.283 176.000 -0.133 0.000 0.982 77 Q CA 1.826 57.623 55.803 -0.009 0.000 0.850 77 Q CB -0.266 28.483 28.738 0.018 0.000 0.901 77 Q HN 0.237 nan 8.270 nan 0.000 0.422 78 R N -0.046 120.396 120.500 -0.096 0.000 2.081 78 R HA -0.094 4.228 4.340 -0.031 0.000 0.235 78 R C 2.133 178.323 176.300 -0.183 0.000 1.131 78 R CA 1.955 57.987 56.100 -0.113 0.000 0.960 78 R CB -1.179 29.108 30.300 -0.023 0.000 0.856 78 R HN 0.387 nan 8.270 nan 0.000 0.436 79 G N 0.435 109.102 108.800 -0.221 0.000 2.440 79 G HA2 -0.226 3.716 3.960 -0.031 0.000 0.218 79 G HA3 -0.226 3.716 3.960 -0.031 0.000 0.218 79 G C 1.466 176.185 174.900 -0.302 0.000 1.154 79 G CA 0.987 45.927 45.100 -0.266 0.000 0.767 79 G HN 0.336 nan 8.290 nan 0.000 0.552 80 L N -0.118 120.872 121.223 -0.389 0.000 2.046 80 L HA -0.024 4.297 4.340 -0.031 0.000 0.208 80 L C 2.925 179.580 176.870 -0.358 0.000 1.077 80 L CA 0.549 55.203 54.840 -0.310 0.000 0.747 80 L CB -0.425 41.488 42.059 -0.244 0.000 0.896 80 L HN 0.190 nan 8.230 nan 0.000 0.432 81 L N -0.481 120.445 121.223 -0.495 0.000 2.046 81 L HA -0.207 4.114 4.340 -0.031 0.000 0.208 81 L C 2.578 178.807 176.870 -1.069 0.000 1.077 81 L CA 1.318 55.574 54.840 -0.974 0.000 0.747 81 L CB -0.503 40.842 42.059 -1.191 0.000 0.896 81 L HN 0.307 nan 8.230 nan 0.000 0.432 82 E N -0.055 119.848 120.200 -0.494 0.000 2.077 82 E HA -0.262 4.070 4.350 -0.031 0.000 0.193 82 E C 2.087 178.653 176.600 -0.055 0.000 0.989 82 E CA 1.115 57.464 56.400 -0.084 0.000 0.800 82 E CB -0.193 29.520 29.700 0.022 0.000 0.746 82 E HN 0.260 nan 8.360 nan 0.000 0.452 83 L N 1.028 122.185 121.223 -0.110 0.000 1.989 83 L HA -0.180 4.141 4.340 -0.031 0.000 0.211 83 L C 2.277 179.103 176.870 -0.073 0.000 1.071 83 L CA 1.549 56.356 54.840 -0.056 0.000 0.749 83 L CB -0.612 41.443 42.059 -0.008 0.000 0.890 83 L HN -0.069 nan 8.230 nan 0.000 0.431 84 V N -0.928 118.880 119.914 -0.175 0.000 2.282 84 V HA -0.306 3.796 4.120 -0.031 0.000 0.249 84 V C 2.365 178.446 176.094 -0.023 0.000 1.057 84 V CA 2.128 64.335 62.300 -0.155 0.000 1.032 84 V CB -0.974 30.673 31.823 -0.293 0.000 0.645 84 V HN 0.579 nan 8.190 nan 0.000 0.447 85 W N -0.073 121.213 121.300 -0.023 0.000 2.388 85 W HA -0.022 4.618 4.660 -0.032 0.000 0.294 85 W C 2.643 179.138 176.519 -0.041 0.000 1.212 85 W CA 1.220 58.547 57.345 -0.029 0.000 1.271 85 W CB -1.218 28.228 29.460 -0.023 0.000 1.126 85 W HN 0.327 nan 8.180 nan 0.000 0.535 86 A N -0.173 122.741 122.820 0.158 0.000 2.014 86 A HA -0.045 4.257 4.320 -0.031 0.000 0.218 86 A C 2.092 179.674 177.584 -0.003 0.000 1.163 86 A CA 0.910 52.985 52.037 0.063 0.000 0.652 86 A CB -0.830 18.190 19.000 0.033 0.000 0.808 86 A HN 0.213 nan 8.150 nan 0.000 0.449 87 L N -0.382 120.831 121.223 -0.017 0.000 2.313 87 L HA 0.055 4.376 4.340 -0.031 0.000 0.214 87 L C 1.591 178.376 176.870 -0.141 0.000 1.119 87 L CA 0.075 54.856 54.840 -0.097 0.000 0.809 87 L CB -0.461 41.573 42.059 -0.042 0.000 0.933 87 L HN 0.383 nan 8.230 nan 0.000 0.449 88 A N 0.150 122.941 122.820 -0.048 0.000 2.548 88 A HA 0.330 4.631 4.320 -0.031 0.000 0.247 88 A C 1.463 178.987 177.584 -0.100 0.000 1.067 88 A CA 0.714 52.725 52.037 -0.044 0.000 0.757 88 A CB -0.351 18.667 19.000 0.031 0.000 0.996 88 A HN 0.586 nan 8.150 nan 0.000 0.504 89 G N 1.689 110.415 108.800 -0.124 0.000 2.205 89 G HA2 -0.244 3.697 3.960 -0.031 0.000 0.261 89 G HA3 -0.244 3.697 3.960 -0.031 0.000 0.261 89 G C 0.412 175.177 174.900 -0.225 0.000 0.980 89 G CA 0.536 45.555 45.100 -0.136 0.000 0.632 89 G HN 0.784 nan 8.290 nan 0.000 0.533 90 K N 0.962 121.138 120.400 -0.374 0.000 2.489 90 K HA 0.193 4.494 4.320 -0.031 0.000 0.278 90 K C -1.014 175.202 176.600 -0.641 0.000 1.000 90 K CA -0.775 55.100 56.287 -0.685 0.000 1.012 90 K CB 1.134 32.832 32.500 -1.337 0.000 0.903 90 K HN 0.186 nan 8.250 nan 0.000 0.485 91 P HA -0.078 nan 4.420 nan 0.000 0.225 91 P C 0.026 177.254 177.300 -0.121 0.000 1.156 91 P CA 0.970 63.939 63.100 -0.217 0.000 0.787 91 P CB 0.105 31.782 31.700 -0.038 0.000 0.802 92 W N -0.053 121.266 121.300 0.032 0.000 2.390 92 W HA 0.536 5.187 4.660 -0.015 0.000 0.362 92 W C -2.713 173.818 176.519 0.020 0.000 1.206 92 W CA -3.138 54.233 57.345 0.043 0.000 1.355 92 W CB -1.303 28.209 29.460 0.087 0.000 1.278 92 W HN -0.276 nan 8.180 nan 0.000 0.653 93 P HA 0.019 nan 4.420 nan 0.000 0.263 93 P C -0.808 176.693 177.300 0.336 0.000 1.195 93 P CA 0.531 63.734 63.100 0.171 0.000 0.762 93 P CB 0.331 31.996 31.700 -0.059 0.000 0.799 94 K N 3.396 123.926 120.400 0.218 0.000 2.263 94 K HA 0.426 4.727 4.320 -0.031 0.000 0.272 94 K C -0.917 175.880 176.600 0.328 0.000 1.033 94 K CA -0.460 55.975 56.287 0.246 0.000 0.884 94 K CB 1.310 33.857 32.500 0.078 0.000 1.107 94 K HN 0.518 nan 8.250 nan 0.000 0.460 95 Y N 4.661 125.086 120.300 0.208 0.000 2.362 95 Y HA 0.403 4.937 4.550 -0.028 0.000 0.326 95 Y C -1.138 174.869 175.900 0.178 0.000 1.083 95 Y CA -1.343 56.904 58.100 0.246 0.000 1.073 95 Y CB 1.073 39.677 38.460 0.241 0.000 1.211 95 Y HN 0.616 nan 8.280 nan 0.000 0.433 96 I N 1.703 122.573 120.570 0.501 0.000 2.693 96 I HA 0.772 4.923 4.170 -0.031 0.000 0.303 96 I C -1.191 175.132 176.117 0.344 0.000 1.025 96 I CA -0.661 60.823 61.300 0.306 0.000 1.086 96 I CB 2.354 40.436 38.000 0.136 0.000 1.268 96 I HN 0.432 nan 8.210 nan 0.000 0.440 97 S N 5.115 120.954 115.700 0.230 0.000 2.513 97 S HA 0.818 5.269 4.470 -0.031 0.000 0.299 97 S C -0.625 174.091 174.600 0.195 0.000 1.087 97 S CA -0.754 57.606 58.200 0.266 0.000 1.012 97 S CB 1.571 64.993 63.200 0.370 0.000 1.044 97 S HN 0.676 nan 8.310 nan 0.000 0.485 101 T N -2.396 112.109 114.554 -0.083 0.000 2.833 101 T HA -0.160 4.171 4.350 -0.031 0.000 0.269 101 T C 1.580 176.181 174.700 -0.166 0.000 1.054 101 T CA 1.071 63.111 62.100 -0.101 0.000 1.135 101 T CB -0.133 68.685 68.868 -0.084 0.000 0.869 101 T HN 0.153 nan 8.240 nan 0.000 0.466 102 Q N 0.818 120.451 119.800 -0.279 0.000 2.364 102 Q HA 0.196 4.517 4.340 -0.031 0.000 0.207 102 Q C 1.859 177.658 176.000 -0.335 0.000 0.970 102 Q CA 0.695 56.167 55.803 -0.553 0.000 0.888 102 Q CB -0.309 27.665 28.738 -1.272 0.000 0.951 102 Q HN 0.579 nan 8.270 nan 0.000 0.469 103 L N -0.540 120.600 121.223 -0.138 0.000 2.685 103 L HA 0.237 4.559 4.340 -0.031 0.000 0.233 103 L C 0.777 177.629 176.870 -0.030 0.000 1.173 103 L CA 0.196 55.021 54.840 -0.025 0.000 0.961 103 L CB -0.026 42.040 42.059 0.012 0.000 1.217 103 L HN 0.241 nan 8.230 nan 0.000 0.478 104 G N 0.287 109.054 108.800 -0.055 0.000 2.136 104 G HA2 -0.326 3.616 3.960 -0.031 0.000 0.242 104 G HA3 -0.326 3.616 3.960 -0.031 0.000 0.242 104 G C 0.755 175.634 174.900 -0.035 0.000 0.989 104 G CA 0.392 45.469 45.100 -0.039 0.000 0.682 104 G HN 0.308 nan 8.290 nan 0.000 0.522 105 L N 0.801 121.999 121.223 -0.042 0.000 2.034 105 L HA -0.087 4.234 4.340 -0.031 0.000 0.217 105 L C 2.175 179.025 176.870 -0.034 0.000 1.077 105 L CA 3.165 57.983 54.840 -0.036 0.000 0.769 105 L CB -0.308 41.726 42.059 -0.041 0.000 0.890 105 L HN 0.267 nan 8.230 nan 0.000 0.435 106 D N -1.100 119.276 120.400 -0.039 0.000 2.269 106 D HA -0.093 4.528 4.640 -0.031 0.000 0.208 106 D C 2.239 178.523 176.300 -0.027 0.000 0.963 106 D CA 1.131 55.110 54.000 -0.035 0.000 0.864 106 D CB -0.027 40.750 40.800 -0.038 0.000 0.936 106 D HN 0.416 nan 8.370 nan 0.000 0.505 107 L N -0.985 120.223 121.223 -0.025 0.000 2.102 107 L HA 0.075 4.396 4.340 -0.031 0.000 0.202 107 L C 0.948 177.810 176.870 -0.014 0.000 1.076 107 L CA 0.437 55.267 54.840 -0.018 0.000 0.761 107 L CB 0.049 42.099 42.059 -0.015 0.000 0.921 107 L HN -0.115 nan 8.230 nan 0.000 0.444 108 S N -1.371 114.320 115.700 -0.015 0.000 2.584 108 S HA 0.173 4.624 4.470 -0.031 0.000 0.280 108 S C 0.182 174.774 174.600 -0.013 0.000 1.162 108 S CA -0.691 57.502 58.200 -0.011 0.000 0.951 108 S CB 1.433 64.629 63.200 -0.007 0.000 1.108 108 S HN 0.227 nan 8.310 nan 0.000 0.464 109 E N 2.251 122.444 120.200 -0.012 0.000 2.110 109 E HA -0.160 4.171 4.350 -0.031 0.000 0.193 109 E C 0.607 177.202 176.600 -0.008 0.000 0.988 109 E CA 1.453 57.846 56.400 -0.011 0.000 0.804 109 E CB 0.026 29.721 29.700 -0.010 0.000 0.745 109 E HN 0.661 nan 8.360 nan 0.000 0.458 110 D N 0.445 120.842 120.400 -0.005 0.000 2.117 110 D HA -0.158 4.463 4.640 -0.031 0.000 0.197 110 D C 1.892 178.190 176.300 -0.002 0.000 0.987 110 D CA 0.584 54.583 54.000 -0.001 0.000 0.829 110 D CB -0.187 40.614 40.800 0.001 0.000 0.961 110 D HN 0.078 nan 8.370 nan 0.000 0.460 111 L N 0.830 122.051 121.223 -0.003 0.000 1.994 111 L HA -0.073 4.249 4.340 -0.031 0.000 0.208 111 L C 2.112 178.979 176.870 -0.006 0.000 1.071 111 L CA 2.058 56.897 54.840 -0.002 0.000 0.745 111 L CB -0.944 41.113 42.059 -0.003 0.000 0.892 111 L HN -0.010 nan 8.230 nan 0.000 0.431 112 A N -0.588 122.225 122.820 -0.011 0.000 1.908 112 A HA -0.227 4.075 4.320 -0.031 0.000 0.218 112 A C 2.271 179.842 177.584 -0.021 0.000 1.181 112 A CA 2.060 54.087 52.037 -0.016 0.000 0.627 112 A CB -1.133 17.855 19.000 -0.021 0.000 0.818 112 A HN 0.521 nan 8.150 nan 0.000 0.445 113 L N -0.242 120.969 121.223 -0.019 0.000 2.017 113 L HA -0.090 4.231 4.340 -0.031 0.000 0.208 113 L C 2.686 179.541 176.870 -0.026 0.000 1.073 113 L CA 2.329 57.155 54.840 -0.024 0.000 0.745 113 L CB -0.853 41.199 42.059 -0.011 0.000 0.894 113 L HN 0.350 nan 8.230 nan 0.000 0.432 114 A N -0.516 122.297 122.820 -0.011 0.000 1.877 114 A HA -0.168 4.133 4.320 -0.031 0.000 0.216 114 A C 2.261 179.836 177.584 -0.015 0.000 1.186 114 A CA 2.036 54.070 52.037 -0.005 0.000 0.620 114 A CB -0.928 18.075 19.000 0.005 0.000 0.822 114 A HN 0.511 nan 8.150 nan 0.000 0.443 115 L N -1.178 120.036 121.223 -0.016 0.000 2.046 115 L HA -0.153 4.168 4.340 -0.031 0.000 0.208 115 L C 2.575 179.416 176.870 -0.048 0.000 1.077 115 L CA 1.131 55.960 54.840 -0.018 0.000 0.747 115 L CB -0.569 41.491 42.059 0.001 0.000 0.896 115 L HN 0.454 nan 8.230 nan 0.000 0.432 116 L N 0.191 121.376 121.223 -0.063 0.000 2.056 116 L HA -0.177 4.144 4.340 -0.031 0.000 0.207 116 L C 2.724 179.478 176.870 -0.193 0.000 1.078 116 L CA 1.616 56.389 54.840 -0.111 0.000 0.749 116 L CB -0.692 41.306 42.059 -0.102 0.000 0.901 116 L HN 0.115 nan 8.230 nan 0.000 0.433 117 R N -0.283 120.112 120.500 -0.175 0.000 2.091 117 R HA -0.207 4.115 4.340 -0.031 0.000 0.238 117 R C 2.102 178.298 176.300 -0.174 0.000 1.136 117 R CA 2.052 58.011 56.100 -0.235 0.000 0.959 117 R CB -0.230 30.035 30.300 -0.059 0.000 0.856 117 R HN 0.567 nan 8.270 nan 0.000 0.437 118 E N -0.352 119.800 120.200 -0.079 0.000 2.077 118 E HA -0.168 4.164 4.350 -0.031 0.000 0.193 118 E C 2.029 178.586 176.600 -0.073 0.000 0.989 118 E CA 1.527 57.907 56.400 -0.033 0.000 0.800 118 E CB -0.006 29.689 29.700 -0.008 0.000 0.746 118 E HN 0.183 nan 8.360 nan 0.000 0.452 119 V N 1.741 121.578 119.914 -0.129 0.000 2.295 119 V HA -0.252 3.850 4.120 -0.031 0.000 0.246 119 V C 2.325 178.316 176.094 -0.172 0.000 1.049 119 V CA 1.479 63.682 62.300 -0.161 0.000 1.024 119 V CB -0.464 31.265 31.823 -0.157 0.000 0.648 119 V HN 0.273 nan 8.190 nan 0.000 0.447 120 L N -0.674 120.386 121.223 -0.271 0.000 2.093 120 L HA -0.157 4.164 4.340 -0.031 0.000 0.208 120 L C 2.779 179.588 176.870 -0.102 0.000 1.085 120 L CA 1.539 56.171 54.840 -0.347 0.000 0.755 120 L CB -0.662 40.859 42.059 -0.897 0.000 0.904 120 L HN 0.249 nan 8.230 nan 0.000 0.435 121 R N -0.096 120.394 120.500 -0.016 0.000 2.091 121 R HA -0.151 4.170 4.340 -0.031 0.000 0.238 121 R C 2.185 178.563 176.300 0.129 0.000 1.136 121 R CA 1.192 57.404 56.100 0.186 0.000 0.959 121 R CB -0.131 30.275 30.300 0.177 0.000 0.856 121 R HN 0.367 nan 8.270 nan 0.000 0.437 122 E N 0.053 120.300 120.200 0.077 0.000 2.158 122 E HA -0.045 4.287 4.350 -0.031 0.000 0.191 122 E C 1.869 178.515 176.600 0.077 0.000 0.982 122 E CA 0.966 57.438 56.400 0.120 0.000 0.823 122 E CB 0.003 29.771 29.700 0.113 0.000 0.766 122 E HN 0.326 nan 8.360 nan 0.000 0.468 123 A N 1.324 124.151 122.820 0.011 0.000 1.872 123 A HA -0.156 4.145 4.320 -0.031 0.000 0.214 123 A C 2.136 179.744 177.584 0.039 0.000 1.187 123 A CA 1.397 53.434 52.037 -0.001 0.000 0.614 123 A CB -0.403 18.562 19.000 -0.058 0.000 0.826 123 A HN 0.189 nan 8.150 nan 0.000 0.442 124 E N -0.221 120.021 120.200 0.069 0.000 2.038 124 E HA -0.145 4.187 4.350 -0.031 0.000 0.195 124 E C -0.628 176.015 176.600 0.072 0.000 1.000 124 E CA 1.562 58.017 56.400 0.092 0.000 0.803 124 E CB -0.525 29.271 29.700 0.160 0.000 0.750 124 E HN 0.496 nan 8.360 nan 0.000 0.448 125 P HA -0.140 nan 4.420 nan 0.000 0.222 125 P C 0.438 177.765 177.300 0.044 0.000 1.147 125 P CA 1.235 64.368 63.100 0.054 0.000 0.790 125 P CB -0.015 31.722 31.700 0.061 0.000 0.780 126 R N -1.113 119.417 120.500 0.051 0.000 2.334 126 R HA 0.293 4.614 4.340 -0.031 0.000 0.216 126 R C 1.175 177.486 176.300 0.018 0.000 0.905 126 R CA 0.520 56.642 56.100 0.037 0.000 1.064 126 R CB -0.235 30.101 30.300 0.059 0.000 1.046 126 R HN 0.132 nan 8.270 nan 0.000 0.508 127 G N 1.166 109.984 108.800 0.029 0.000 2.176 127 G HA2 -0.245 3.697 3.960 -0.031 0.000 0.252 127 G HA3 -0.245 3.697 3.960 -0.031 0.000 0.252 127 G C -0.005 174.925 174.900 0.049 0.000 1.024 127 G CA 0.063 45.181 45.100 0.030 0.000 0.755 127 G HN 0.147 nan 8.290 nan 0.000 0.507 128 V N 0.818 120.763 119.914 0.053 0.000 2.383 128 V HA 0.593 4.695 4.120 -0.031 0.000 0.275 128 V C 0.417 176.563 176.094 0.087 0.000 1.036 128 V CA -0.839 61.504 62.300 0.072 0.000 0.889 128 V CB 1.211 33.055 31.823 0.035 0.000 0.985 128 V HN 0.354 nan 8.190 nan 0.000 0.459 129 F N 5.839 125.761 119.950 -0.045 0.000 2.399 129 F HA 0.599 5.107 4.527 -0.032 0.000 0.342 129 F C -0.050 175.670 175.800 -0.133 0.000 1.106 129 F CA -0.142 57.776 58.000 -0.137 0.000 1.196 129 F CB 1.239 40.066 39.000 -0.288 0.000 1.163 129 F HN 0.247 nan 8.300 nan 0.000 0.547 130 V N 6.458 125.838 119.914 -0.889 0.000 2.444 130 V HA 0.420 4.522 4.120 -0.031 0.000 0.294 130 V C -0.604 175.072 176.094 -0.697 0.000 1.022 130 V CA -0.846 61.134 62.300 -0.533 0.000 0.850 130 V CB 1.487 33.111 31.823 -0.332 0.000 0.992 130 V HN 0.671 nan 8.190 nan 0.000 0.426 131 R N 4.721 125.085 120.500 -0.227 0.000 2.265 131 R HA 0.569 4.891 4.340 -0.031 0.000 0.319 131 R C -0.894 175.434 176.300 0.048 0.000 1.006 131 R CA -0.363 55.730 56.100 -0.011 0.000 0.880 131 R CB 0.829 31.358 30.300 0.381 0.000 1.077 131 R HN 0.710 nan 8.270 nan 0.000 0.454 132 L N 4.807 126.037 121.223 0.012 0.000 2.312 132 L HA 0.266 4.587 4.340 -0.031 0.000 0.287 132 L C -0.229 176.682 176.870 0.068 0.000 1.091 132 L CA -0.602 54.258 54.840 0.033 0.000 0.846 132 L CB 0.648 42.709 42.059 0.004 0.000 1.219 132 L HN 0.546 nan 8.230 nan 0.000 0.439 133 D N 2.965 123.433 120.400 0.115 0.000 2.399 133 D HA 0.164 4.785 4.640 -0.031 0.000 0.241 133 D C -0.006 176.348 176.300 0.091 0.000 1.133 133 D CA 0.038 54.117 54.000 0.132 0.000 0.890 133 D CB 1.117 42.026 40.800 0.183 0.000 1.201 133 D HN 0.229 nan 8.370 nan 0.000 0.432 134 M N 1.891 121.546 119.600 0.093 0.000 2.157 134 M HA 0.173 4.634 4.480 -0.031 0.000 0.354 134 M C 0.152 176.528 176.300 0.127 0.000 1.170 134 M CA -0.010 55.335 55.300 0.075 0.000 1.060 134 M CB 0.778 33.414 32.600 0.061 0.000 1.615 134 M HN 0.250 nan 8.290 nan 0.000 0.460 135 E N 1.363 121.575 120.200 0.020 0.000 4.111 135 E HA 0.218 4.550 4.350 -0.031 0.000 0.312 135 E C -0.529 175.775 176.600 -0.494 0.000 1.208 135 E CA -0.751 55.558 56.400 -0.153 0.000 1.785 135 E CB 0.259 29.873 29.700 -0.143 0.000 1.660 135 E HN 0.744 nan 8.360 nan 0.000 0.734 136 D N -0.047 119.842 120.400 -0.851 0.000 2.384 136 D HA -0.070 4.551 4.640 -0.031 0.000 0.244 136 D C 0.916 177.052 176.300 -0.274 0.000 1.251 136 D CA 0.048 53.638 54.000 -0.684 0.000 0.961 136 D CB 0.664 41.071 40.800 -0.654 0.000 1.116 136 D HN 0.339 nan 8.370 nan 0.000 0.484 137 S N -0.905 114.685 115.700 -0.184 0.000 2.399 137 S HA -0.092 4.359 4.470 -0.031 0.000 0.231 137 S C -0.971 173.568 174.600 -0.101 0.000 1.022 137 S CA 0.549 58.678 58.200 -0.118 0.000 0.983 137 S CB -1.452 61.674 63.200 -0.124 0.000 0.803 137 S HN 0.405 nan 8.310 nan 0.000 0.480 138 P HA 0.061 nan 4.420 nan 0.000 0.228 138 P C 1.028 178.282 177.300 -0.076 0.000 1.151 138 P CA 0.839 63.890 63.100 -0.082 0.000 0.770 138 P CB -0.057 31.595 31.700 -0.081 0.000 0.786 139 R N -1.661 118.782 120.500 -0.094 0.000 2.334 139 R HA 0.127 4.448 4.340 -0.031 0.000 0.212 139 R C 1.673 177.939 176.300 -0.058 0.000 0.897 139 R CA -0.031 56.023 56.100 -0.078 0.000 1.056 139 R CB -0.206 30.035 30.300 -0.098 0.000 1.046 139 R HN 0.039 nan 8.270 nan 0.000 0.513 140 V N 1.081 120.962 119.914 -0.055 0.000 2.287 140 V HA -0.267 3.834 4.120 -0.031 0.000 0.248 140 V C 2.115 178.194 176.094 -0.025 0.000 1.053 140 V CA 2.066 64.345 62.300 -0.035 0.000 1.027 140 V CB -0.291 31.517 31.823 -0.025 0.000 0.646 140 V HN 0.233 nan 8.190 nan 0.000 0.447 141 E N 0.390 120.576 120.200 -0.024 0.000 2.058 141 E HA -0.197 4.134 4.350 -0.031 0.000 0.194 141 E C 2.205 178.798 176.600 -0.013 0.000 0.997 141 E CA 1.700 58.091 56.400 -0.015 0.000 0.801 141 E CB -0.589 29.103 29.700 -0.014 0.000 0.746 141 E HN 0.529 nan 8.360 nan 0.000 0.450 142 A N -0.480 122.329 122.820 -0.017 0.000 1.908 142 A HA -0.207 4.095 4.320 -0.031 0.000 0.218 142 A C 2.420 179.998 177.584 -0.009 0.000 1.181 142 A CA 2.205 54.233 52.037 -0.014 0.000 0.627 142 A CB -1.077 17.911 19.000 -0.021 0.000 0.818 142 A HN 0.358 nan 8.150 nan 0.000 0.445 143 T N 0.578 115.124 114.554 -0.013 0.000 2.708 143 T HA -0.111 4.221 4.350 -0.031 0.000 0.266 143 T C 1.802 176.512 174.700 0.017 0.000 1.037 143 T CA 1.570 63.667 62.100 -0.004 0.000 1.146 143 T CB -0.400 68.458 68.868 -0.016 0.000 0.865 143 T HN 0.386 nan 8.240 nan 0.000 0.435 144 L N 0.195 121.421 121.223 0.004 0.000 2.093 144 L HA -0.028 4.294 4.340 -0.031 0.000 0.208 144 L C 2.948 179.834 176.870 0.027 0.000 1.085 144 L CA 1.175 56.026 54.840 0.019 0.000 0.755 144 L CB -0.496 41.557 42.059 -0.010 0.000 0.904 144 L HN 0.138 nan 8.230 nan 0.000 0.435 145 R N -0.145 120.359 120.500 0.007 0.000 2.091 145 R HA -0.189 4.132 4.340 -0.031 0.000 0.238 145 R C 2.244 178.542 176.300 -0.002 0.000 1.136 145 R CA 1.359 57.459 56.100 -0.001 0.000 0.959 145 R CB -0.433 29.867 30.300 0.000 0.000 0.856 145 R HN 0.206 nan 8.270 nan 0.000 0.437 146 L N -0.725 120.504 121.223 0.011 0.000 2.056 146 L HA -0.177 4.144 4.340 -0.031 0.000 0.207 146 L C 2.190 179.065 176.870 0.008 0.000 1.078 146 L CA 1.457 56.300 54.840 0.005 0.000 0.749 146 L CB -0.709 41.352 42.059 0.004 0.000 0.901 146 L HN 0.148 nan 8.230 nan 0.000 0.433 147 Y N 0.507 120.755 120.300 -0.087 0.000 2.097 147 Y HA -0.278 4.253 4.550 -0.031 0.000 0.282 147 Y C 2.720 178.541 175.900 -0.132 0.000 1.152 147 Y CA 1.680 59.715 58.100 -0.107 0.000 1.136 147 Y CB -0.175 38.209 38.460 -0.126 0.000 0.975 147 Y HN 0.016 nan 8.280 nan 0.000 0.498 148 R N -0.005 120.323 120.500 -0.288 0.000 2.081 148 R HA -0.152 4.169 4.340 -0.031 0.000 0.235 148 R C 2.531 178.731 176.300 -0.167 0.000 1.131 148 R CA 1.146 56.981 56.100 -0.441 0.000 0.960 148 R CB -0.719 29.378 30.300 -0.338 0.000 0.856 148 R HN 0.477 nan 8.270 nan 0.000 0.436 149 A N 1.302 124.071 122.820 -0.084 0.000 1.883 149 A HA -0.149 4.152 4.320 -0.031 0.000 0.217 149 A C 2.187 179.775 177.584 0.007 0.000 1.186 149 A CA 1.271 53.300 52.037 -0.013 0.000 0.624 149 A CB -0.551 18.449 19.000 -0.001 0.000 0.822 149 A HN 0.180 nan 8.150 nan 0.000 0.444 150 L N -1.236 119.974 121.223 -0.023 0.000 2.093 150 L HA -0.139 4.182 4.340 -0.031 0.000 0.208 150 L C 2.831 179.770 176.870 0.115 0.000 1.085 150 L CA 0.754 55.652 54.840 0.098 0.000 0.755 150 L CB -0.461 41.589 42.059 -0.014 0.000 0.904 150 L HN 0.236 nan 8.230 nan 0.000 0.435 151 R N 0.655 121.085 120.500 -0.117 0.000 2.083 151 R HA -0.185 4.137 4.340 -0.031 0.000 0.237 151 R C 2.046 178.363 176.300 0.029 0.000 1.137 151 R CA 1.463 57.515 56.100 -0.080 0.000 0.951 151 R CB -0.719 29.466 30.300 -0.191 0.000 0.851 151 R HN 0.480 nan 8.270 nan 0.000 0.434 152 E N 0.527 120.762 120.200 0.058 0.000 2.204 152 E HA -0.152 4.179 4.350 -0.031 0.000 0.195 152 E C 1.574 178.175 176.600 0.002 0.000 0.990 152 E CA 0.812 57.241 56.400 0.048 0.000 0.821 152 E CB -0.004 29.740 29.700 0.074 0.000 0.750 152 E HN 0.475 nan 8.360 nan 0.000 0.477 153 E N -0.820 119.386 120.200 0.011 0.000 2.482 153 E HA -0.011 4.320 4.350 -0.031 0.000 0.196 153 E C 1.012 177.480 176.600 -0.221 0.000 1.047 153 E CA 0.374 56.742 56.400 -0.052 0.000 0.869 153 E CB 0.386 30.118 29.700 0.053 0.000 0.836 153 E HN 0.382 nan 8.360 nan 0.000 0.520 154 G N 0.669 109.364 108.800 -0.175 0.000 2.184 154 G HA2 -0.227 3.715 3.960 -0.031 0.000 0.206 154 G HA3 -0.227 3.715 3.960 -0.031 0.000 0.206 154 G C -0.050 174.697 174.900 -0.255 0.000 0.995 154 G CA -0.555 44.410 45.100 -0.225 0.000 0.651 154 G HN 0.124 nan 8.290 nan 0.000 0.511 155 F N 1.913 121.839 119.950 -0.040 0.000 2.484 155 F HA 0.467 4.975 4.527 -0.031 0.000 0.360 155 F C 1.667 177.447 175.800 -0.034 0.000 1.101 155 F CA 0.701 58.676 58.000 -0.042 0.000 1.251 155 F CB 1.656 40.619 39.000 -0.061 0.000 1.132 155 F HN 0.186 nan 8.300 nan 0.000 0.570 156 S N 0.182 115.986 115.700 0.173 0.000 2.593 156 S HA 0.064 4.516 4.470 -0.031 0.000 0.235 156 S C 0.699 175.392 174.600 0.155 0.000 1.059 156 S CA -0.302 57.976 58.200 0.131 0.000 0.953 156 S CB 0.134 63.389 63.200 0.091 0.000 0.897 156 S HN 0.536 nan 8.310 nan 0.000 0.507 157 Q N 2.025 121.901 119.800 0.128 0.000 2.620 157 Q HA 0.475 4.797 4.340 -0.031 0.000 0.333 157 Q C -0.721 175.101 176.000 -0.296 0.000 1.017 157 Q CA 0.009 55.878 55.803 0.110 0.000 0.962 157 Q CB 0.338 29.153 28.738 0.128 0.000 1.297 157 Q HN 0.424 nan 8.270 nan 0.000 0.419 158 V N -0.914 118.859 119.914 -0.235 0.000 2.760 158 V HA 0.910 5.011 4.120 -0.031 0.000 0.309 158 V C -0.597 175.432 176.094 -0.109 0.000 1.077 158 V CA -0.548 61.516 62.300 -0.393 0.000 0.910 158 V CB 2.040 33.778 31.823 -0.142 0.000 1.008 158 V HN 0.433 nan 8.190 nan 0.000 0.424 159 G N 5.047 113.708 108.800 -0.232 0.000 2.658 159 G HA2 0.808 4.750 3.960 -0.031 0.000 0.292 159 G HA3 0.808 4.750 3.960 -0.031 0.000 0.292 159 G C -1.114 173.748 174.900 -0.064 0.000 1.320 159 G CA -0.562 44.600 45.100 0.102 0.000 0.933 159 G HN 1.202 nan 8.290 nan 0.000 0.476 160 I N -2.655 117.817 120.570 -0.163 0.000 3.206 160 I HA 0.857 5.008 4.170 -0.031 0.000 0.313 160 I C -0.964 175.108 176.117 -0.074 0.000 1.103 160 I CA -1.409 59.767 61.300 -0.208 0.000 0.985 160 I CB 2.247 39.966 38.000 -0.467 0.000 1.240 160 I HN 0.254 nan 8.210 nan 0.000 0.464 161 V N 3.362 123.246 119.914 -0.049 0.000 2.540 161 V HA 0.534 4.635 4.120 -0.031 0.000 0.302 161 V C -0.216 175.861 176.094 -0.028 0.000 1.035 161 V CA -0.456 61.840 62.300 -0.006 0.000 0.873 161 V CB 1.657 33.505 31.823 0.041 0.000 0.992 161 V HN 0.505 nan 8.190 nan 0.000 0.428 162 L N 4.203 125.406 121.223 -0.033 0.000 2.342 162 L HA 0.619 4.941 4.340 -0.031 0.000 0.271 162 L C -0.518 176.351 176.870 -0.002 0.000 1.008 162 L CA -0.647 54.182 54.840 -0.019 0.000 0.818 162 L CB 2.226 44.261 42.059 -0.040 0.000 1.296 162 L HN 0.603 nan 8.230 nan 0.000 0.427 163 Q N 0.239 120.068 119.800 0.048 0.000 2.325 163 Q HA 0.203 4.524 4.340 -0.031 0.000 0.262 163 Q C 0.696 176.782 176.000 0.144 0.000 0.968 163 Q CA -0.386 55.448 55.803 0.052 0.000 0.877 163 Q CB 1.995 30.781 28.738 0.080 0.000 1.253 163 Q HN 0.734 nan 8.270 nan 0.000 0.448 164 S N 1.922 117.694 115.700 0.120 0.000 2.447 164 S HA -0.184 4.268 4.470 -0.031 0.000 0.233 164 S C 1.598 176.440 174.600 0.402 0.000 1.006 164 S CA 0.843 59.169 58.200 0.209 0.000 0.957 164 S CB -0.243 63.073 63.200 0.194 0.000 0.773 164 S HN 0.787 nan 8.310 nan 0.000 0.507 165 Y N 1.872 122.297 120.300 0.208 0.000 2.571 165 Y HA 0.440 4.972 4.550 -0.030 0.000 0.294 165 Y C 0.420 176.370 175.900 0.083 0.000 1.141 165 Y CA -1.451 56.803 58.100 0.258 0.000 1.308 165 Y CB -1.325 37.219 38.460 0.141 0.000 1.002 165 Y HN 0.207 nan 8.280 nan 0.000 0.551 166 L N 0.930 122.325 121.223 0.287 0.000 2.305 166 L HA 0.126 4.448 4.340 -0.031 0.000 0.281 166 L C 0.940 177.735 176.870 -0.125 0.000 1.085 166 L CA -0.801 53.960 54.840 -0.132 0.000 0.813 166 L CB 0.592 42.647 42.059 -0.006 0.000 1.157 166 L HN -0.047 nan 8.230 nan 0.000 0.436 167 Y N 2.218 122.341 120.300 -0.295 0.000 2.193 167 Y HA -0.252 4.279 4.550 -0.030 0.000 0.285 167 Y C 2.475 178.337 175.900 -0.063 0.000 1.166 167 Y CA 1.383 59.319 58.100 -0.274 0.000 1.181 167 Y CB -0.622 37.649 38.460 -0.315 0.000 0.976 167 Y HN 0.575 nan 8.280 nan 0.000 0.520 168 R N -0.870 119.688 120.500 0.097 0.000 2.235 168 R HA -0.055 4.266 4.340 -0.031 0.000 0.213 168 R C 1.578 177.926 176.300 0.080 0.000 1.059 168 R CA 1.463 57.608 56.100 0.075 0.000 0.997 168 R CB -1.070 29.252 30.300 0.037 0.000 0.884 168 R HN 0.086 nan 8.270 nan 0.000 0.462 169 T N 1.468 116.084 114.554 0.103 0.000 2.746 169 T HA -0.197 4.134 4.350 -0.031 0.000 0.267 169 T C 1.531 176.278 174.700 0.080 0.000 1.039 169 T CA 1.748 63.903 62.100 0.091 0.000 1.142 169 T CB -0.129 68.808 68.868 0.115 0.000 0.866 169 T HN 0.529 nan 8.240 nan 0.000 0.444 170 E N 1.109 121.378 120.200 0.116 0.000 2.058 170 E HA -0.219 4.112 4.350 -0.031 0.000 0.194 170 E C 2.242 178.883 176.600 0.069 0.000 0.997 170 E CA 1.339 57.794 56.400 0.093 0.000 0.801 170 E CB -0.091 29.704 29.700 0.158 0.000 0.746 170 E HN 0.409 nan 8.360 nan 0.000 0.450 171 K N 0.252 120.697 120.400 0.075 0.000 2.063 171 K HA -0.206 4.096 4.320 -0.031 0.000 0.208 171 K C 1.736 178.366 176.600 0.050 0.000 1.048 171 K CA 1.941 58.263 56.287 0.059 0.000 0.928 171 K CB -0.043 32.490 32.500 0.055 0.000 0.713 171 K HN 0.125 nan 8.250 nan 0.000 0.442 172 D N 0.851 121.277 120.400 0.043 0.000 2.133 172 D HA -0.196 4.426 4.640 -0.031 0.000 0.195 172 D C 1.869 178.186 176.300 0.028 0.000 0.997 172 D CA 1.021 55.039 54.000 0.030 0.000 0.840 172 D CB -0.236 40.575 40.800 0.017 0.000 0.947 172 D HN 0.187 nan 8.370 nan 0.000 0.452 173 L N 0.623 121.859 121.223 0.022 0.000 2.027 173 L HA -0.090 4.231 4.340 -0.031 0.000 0.206 173 L C 2.206 179.096 176.870 0.034 0.000 1.074 173 L CA 1.396 56.243 54.840 0.011 0.000 0.745 173 L CB -0.645 41.405 42.059 -0.015 0.000 0.898 173 L HN 0.010 nan 8.230 nan 0.000 0.433 174 L N -0.613 120.634 121.223 0.039 0.000 2.046 174 L HA -0.203 4.119 4.340 -0.031 0.000 0.208 174 L C 2.231 179.144 176.870 0.071 0.000 1.077 174 L CA 1.281 56.151 54.840 0.050 0.000 0.747 174 L CB -0.896 41.192 42.059 0.048 0.000 0.896 174 L HN 0.269 nan 8.230 nan 0.000 0.432 175 D N 0.199 120.644 120.400 0.076 0.000 2.178 175 D HA -0.134 4.488 4.640 -0.031 0.000 0.201 175 D C 2.202 178.601 176.300 0.164 0.000 0.980 175 D CA 1.205 55.266 54.000 0.101 0.000 0.842 175 D CB -0.035 40.816 40.800 0.084 0.000 0.948 175 D HN 0.285 nan 8.370 nan 0.000 0.472 176 L N 0.163 121.479 121.223 0.154 0.000 2.558 176 L HA 0.083 4.405 4.340 -0.031 0.000 0.225 176 L C 2.160 179.201 176.870 0.286 0.000 1.128 176 L CA -0.101 54.887 54.840 0.247 0.000 0.868 176 L CB 0.062 42.196 42.059 0.126 0.000 1.006 176 L HN 0.013 nan 8.230 nan 0.000 0.454 177 L N 0.468 121.794 121.223 0.171 0.000 2.043 177 L HA -0.206 4.115 4.340 -0.031 0.000 0.212 177 L C -0.190 176.752 176.870 0.119 0.000 1.075 177 L CA 1.648 56.563 54.840 0.125 0.000 0.752 177 L CB -1.739 40.366 42.059 0.077 0.000 0.891 177 L HN 0.279 nan 8.230 nan 0.000 0.432 178 P HA -0.182 nan 4.420 nan 0.000 0.221 178 P C 0.968 178.200 177.300 -0.112 0.000 1.145 178 P CA 1.383 64.455 63.100 -0.047 0.000 0.795 178 P CB -0.080 31.533 31.700 -0.144 0.000 0.775 179 Y N -0.830 119.520 120.300 0.084 0.000 2.583 179 Y HA 0.064 4.595 4.550 -0.031 0.000 0.293 179 Y C 0.758 176.732 175.900 0.123 0.000 1.157 179 Y CA 0.065 58.229 58.100 0.106 0.000 1.315 179 Y CB -0.253 38.318 38.460 0.186 0.000 1.021 179 Y HN -0.254 nan 8.280 nan 0.000 0.536 180 R N -0.549 120.081 120.500 0.217 0.000 3.188 180 R HA -0.154 4.168 4.340 -0.031 0.000 0.247 180 R C -2.920 173.507 176.300 0.212 0.000 0.918 180 R CA 0.148 56.348 56.100 0.167 0.000 0.629 180 R CB -2.545 27.825 30.300 0.118 0.000 1.087 180 R HN 0.301 nan 8.270 nan 0.000 0.462 181 P HA 0.042 nan 4.420 nan 0.000 0.271 181 P C -0.018 177.376 177.300 0.157 0.000 1.216 181 P CA -0.235 63.004 63.100 0.230 0.000 0.776 181 P CB 0.667 32.429 31.700 0.103 0.000 0.881 182 N N 3.452 122.267 118.700 0.191 0.000 2.411 182 N HA 0.151 4.872 4.740 -0.031 0.000 0.259 182 N C -0.888 174.697 175.510 0.125 0.000 1.103 182 N CA -0.018 53.142 53.050 0.182 0.000 0.954 182 N CB -0.071 38.553 38.487 0.228 0.000 1.085 182 N HN 0.352 nan 8.380 nan 0.000 0.485 183 L N 2.877 124.141 121.223 0.069 0.000 2.346 183 L HA 0.502 4.823 4.340 -0.031 0.000 0.276 183 L C 0.631 177.494 176.870 -0.012 0.000 1.006 183 L CA -0.897 53.936 54.840 -0.011 0.000 0.817 183 L CB 2.163 44.173 42.059 -0.080 0.000 1.272 183 L HN 0.339 nan 8.230 nan 0.000 0.421 184 R N 2.821 123.330 120.500 0.015 0.000 2.338 184 R HA 0.533 4.854 4.340 -0.031 0.000 0.317 184 R C -1.499 174.776 176.300 -0.041 0.000 0.968 184 R CA -0.770 55.338 56.100 0.013 0.000 0.849 184 R CB 1.476 31.849 30.300 0.122 0.000 1.128 184 R HN 0.455 nan 8.270 nan 0.000 0.448 185 L N 6.524 127.694 121.223 -0.087 0.000 2.282 185 L HA 0.416 4.738 4.340 -0.031 0.000 0.288 185 L C -0.820 176.093 176.870 0.071 0.000 1.033 185 L CA -0.449 54.319 54.840 -0.120 0.000 0.807 185 L CB 1.632 43.495 42.059 -0.326 0.000 1.209 185 L HN 0.503 nan 8.230 nan 0.000 0.423 186 V N 2.087 122.059 119.914 0.098 0.000 3.126 186 V HA 0.600 4.701 4.120 -0.031 0.000 0.314 186 V C 0.847 177.063 176.094 0.203 0.000 1.138 186 V CA -0.720 61.694 62.300 0.190 0.000 1.034 186 V CB 1.765 33.594 31.823 0.009 0.000 1.075 186 V HN 0.753 nan 8.190 nan 0.000 0.442 187 K N 1.259 121.712 120.400 0.089 0.000 2.062 187 K HA 0.411 4.712 4.320 -0.031 0.000 0.205 187 K C 0.814 177.162 176.600 -0.419 0.000 1.051 187 K CA 1.203 57.475 56.287 -0.025 0.000 0.941 187 K CB -0.129 32.311 32.500 -0.099 0.000 0.719 187 K HN 1.499 nan 8.250 nan 0.000 0.440 188 G N -0.491 107.980 108.800 -0.549 0.000 3.014 188 G HA2 0.111 4.052 3.960 -0.031 0.000 0.683 188 G HA3 0.111 4.052 3.960 -0.031 0.000 0.683 188 G C -0.236 174.273 174.900 -0.652 0.000 1.271 188 G CA -0.419 44.024 45.100 -1.096 0.000 0.843 188 G HN 0.159 nan 8.290 nan 0.000 0.612 189 A N 1.313 123.959 122.820 -0.289 0.000 2.382 189 A HA 0.674 4.975 4.320 -0.031 0.000 0.228 189 A C 0.492 177.941 177.584 -0.224 0.000 1.217 189 A CA 0.491 52.367 52.037 -0.268 0.000 0.923 189 A CB 0.226 18.981 19.000 -0.407 0.000 0.979 189 A HN 0.839 nan 8.150 nan 0.000 0.515 190 Y N -0.212 120.235 120.300 0.244 0.000 2.519 190 Y HA 0.530 5.062 4.550 -0.030 0.000 0.324 190 Y C 0.763 176.767 175.900 0.173 0.000 1.214 190 Y CA -0.790 57.422 58.100 0.186 0.000 1.260 190 Y CB 0.761 39.315 38.460 0.157 0.000 1.311 190 Y HN -0.022 nan 8.280 nan 0.000 0.505 191 R N 2.119 122.762 120.500 0.239 0.000 2.248 191 R HA 0.185 4.507 4.340 -0.031 0.000 0.337 191 R C -0.937 175.383 176.300 0.033 0.000 1.106 191 R CA -0.262 55.903 56.100 0.108 0.000 0.959 191 R CB 0.190 30.532 30.300 0.071 0.000 1.075 191 R HN 0.554 nan 8.270 nan 0.000 0.480 192 E N 4.111 124.270 120.200 -0.069 0.000 2.195 192 E HA 0.333 4.665 4.350 -0.031 0.000 0.271 192 E C -2.083 174.424 176.600 -0.155 0.000 0.923 192 E CA -2.084 54.209 56.400 -0.178 0.000 0.790 192 E CB 1.720 31.168 29.700 -0.420 0.000 1.155 192 E HN 0.371 nan 8.360 nan 0.000 0.402 193 P HA 0.071 nan 4.420 nan 0.000 0.272 193 P C 0.390 177.628 177.300 -0.103 0.000 1.240 193 P CA -0.212 62.837 63.100 -0.084 0.000 0.791 193 P CB 0.932 32.596 31.700 -0.059 0.000 0.978 194 K N 0.346 120.720 120.400 -0.044 0.000 2.360 194 K HA -0.149 4.152 4.320 -0.031 0.000 0.201 194 K C 1.032 177.675 176.600 0.072 0.000 1.046 194 K CA 1.337 57.623 56.287 -0.001 0.000 0.945 194 K CB -0.249 32.275 32.500 0.039 0.000 0.750 194 K HN 0.166 nan 8.250 nan 0.000 0.464 195 E N 0.826 121.048 120.200 0.038 0.000 2.208 195 E HA -0.109 4.222 4.350 -0.031 0.000 0.193 195 E C 1.855 178.536 176.600 0.134 0.000 0.988 195 E CA 1.292 57.742 56.400 0.084 0.000 0.828 195 E CB 0.294 30.005 29.700 0.018 0.000 0.763 195 E HN 0.432 nan 8.360 nan 0.000 0.478 196 V N -4.166 115.706 119.914 -0.071 0.000 3.572 196 V HA 0.593 4.694 4.120 -0.031 0.000 0.260 196 V C 0.558 176.201 176.094 -0.751 0.000 1.324 196 V CA 0.239 62.407 62.300 -0.219 0.000 1.068 196 V CB 0.474 32.183 31.823 -0.190 0.000 0.837 196 V HN 0.035 nan 8.190 nan 0.000 0.450 197 A N -0.073 122.198 122.820 -0.915 0.000 2.486 197 A HA 0.788 5.090 4.320 -0.031 0.000 0.300 197 A C -0.907 176.162 177.584 -0.859 0.000 1.048 197 A CA -0.641 50.756 52.037 -1.067 0.000 0.696 197 A CB 0.773 19.301 19.000 -0.788 0.000 1.278 197 A HN 0.247 nan 8.150 nan 0.000 0.405 198 F N 1.905 121.539 119.950 -0.528 0.000 2.569 198 F HA 0.180 4.688 4.527 -0.031 0.000 0.395 198 F C -1.332 174.453 175.800 -0.024 0.000 1.028 198 F CA -0.504 57.458 58.000 -0.062 0.000 1.158 198 F CB 0.120 39.160 39.000 0.067 0.000 1.023 198 F HN 0.431 nan 8.300 nan 0.000 0.547 199 P HA -0.111 nan 4.420 nan 0.000 0.222 199 P C -0.009 177.367 177.300 0.128 0.000 1.153 199 P CA 0.961 64.131 63.100 0.115 0.000 0.798 199 P CB 0.205 31.961 31.700 0.094 0.000 0.796 200 D N -0.349 120.147 120.400 0.161 0.000 2.280 200 D HA 0.076 4.698 4.640 -0.031 0.000 0.243 200 D C 0.976 177.324 176.300 0.080 0.000 1.129 200 D CA -0.287 53.775 54.000 0.103 0.000 0.848 200 D CB 0.857 41.715 40.800 0.096 0.000 1.107 200 D HN -0.167 nan 8.370 nan 0.000 0.471 201 K N 2.620 123.052 120.400 0.052 0.000 2.160 201 K HA -0.150 4.151 4.320 -0.031 0.000 0.206 201 K C 1.828 178.422 176.600 -0.009 0.000 1.047 201 K CA 0.949 57.253 56.287 0.028 0.000 0.930 201 K CB 0.252 32.760 32.500 0.014 0.000 0.720 201 K HN 0.389 nan 8.250 nan 0.000 0.450 202 R N 0.481 120.972 120.500 -0.015 0.000 2.091 202 R HA -0.090 4.231 4.340 -0.031 0.000 0.238 202 R C 2.293 178.541 176.300 -0.086 0.000 1.136 202 R CA 1.171 57.247 56.100 -0.041 0.000 0.959 202 R CB -0.207 30.076 30.300 -0.028 0.000 0.856 202 R HN 0.181 nan 8.270 nan 0.000 0.437 203 L N 0.118 121.273 121.223 -0.113 0.000 2.109 203 L HA -0.104 4.218 4.340 -0.031 0.000 0.207 203 L C 2.274 178.872 176.870 -0.454 0.000 1.086 203 L CA 0.910 55.566 54.840 -0.308 0.000 0.760 203 L CB -0.287 41.584 42.059 -0.313 0.000 0.910 203 L HN 0.196 nan 8.230 nan 0.000 0.437 204 I N 0.055 120.507 120.570 -0.196 0.000 2.226 204 I HA -0.307 3.845 4.170 -0.031 0.000 0.245 204 I C 2.051 178.153 176.117 -0.025 0.000 1.100 204 I CA 1.296 62.569 61.300 -0.045 0.000 1.374 204 I CB -0.389 37.676 38.000 0.110 0.000 1.057 204 I HN 0.260 nan 8.210 nan 0.000 0.413 205 D N 1.129 121.501 120.400 -0.047 0.000 2.097 205 D HA -0.130 4.491 4.640 -0.031 0.000 0.195 205 D C 2.281 178.571 176.300 -0.017 0.000 0.989 205 D CA 1.574 55.552 54.000 -0.036 0.000 0.827 205 D CB -0.281 40.479 40.800 -0.067 0.000 0.966 205 D HN 0.329 nan 8.370 nan 0.000 0.456 206 A N 0.752 123.526 122.820 -0.078 0.000 1.883 206 A HA -0.227 4.075 4.320 -0.031 0.000 0.217 206 A C 2.154 179.714 177.584 -0.040 0.000 1.186 206 A CA 1.950 53.940 52.037 -0.078 0.000 0.624 206 A CB -0.604 18.320 19.000 -0.127 0.000 0.822 206 A HN 0.152 nan 8.150 nan 0.000 0.444 207 E N -1.311 118.830 120.200 -0.099 0.000 2.110 207 E HA -0.194 4.137 4.350 -0.031 0.000 0.193 207 E C 1.699 178.351 176.600 0.087 0.000 0.988 207 E CA 1.436 57.841 56.400 0.007 0.000 0.804 207 E CB -0.493 29.168 29.700 -0.064 0.000 0.745 207 E HN 0.692 nan 8.360 nan 0.000 0.458 208 Y N 0.315 120.600 120.300 -0.025 0.000 2.128 208 Y HA -0.204 4.327 4.550 -0.031 0.000 0.284 208 Y C 1.895 177.765 175.900 -0.049 0.000 1.154 208 Y CA 1.939 60.026 58.100 -0.021 0.000 1.149 208 Y CB -0.116 38.316 38.460 -0.046 0.000 0.976 208 Y HN 0.048 nan 8.280 nan 0.000 0.505 209 L N -0.946 120.360 121.223 0.139 0.000 2.046 209 L HA -0.249 4.073 4.340 -0.031 0.000 0.208 209 L C 2.502 179.329 176.870 -0.072 0.000 1.077 209 L CA 1.703 56.538 54.840 -0.009 0.000 0.747 209 L CB -0.780 41.257 42.059 -0.038 0.000 0.896 209 L HN 0.345 nan 8.230 nan 0.000 0.432 210 H N 0.467 119.477 119.070 -0.100 0.000 2.293 210 H HA -0.161 4.377 4.556 -0.031 0.000 0.300 210 H C 2.133 177.408 175.328 -0.088 0.000 1.082 210 H CA 1.814 57.806 56.048 -0.093 0.000 1.308 210 H CB -0.231 29.500 29.762 -0.051 0.000 1.375 210 H HN 0.129 nan 8.280 nan 0.000 0.495 211 L N -0.417 120.647 121.223 -0.265 0.000 2.046 211 L HA -0.091 4.230 4.340 -0.031 0.000 0.208 211 L C 2.894 179.629 176.870 -0.225 0.000 1.077 211 L CA 1.231 55.890 54.840 -0.301 0.000 0.747 211 L CB -0.913 41.033 42.059 -0.189 0.000 0.896 211 L HN 0.522 nan 8.230 nan 0.000 0.432 212 G N 0.103 108.796 108.800 -0.178 0.000 2.446 212 G HA2 -0.249 3.692 3.960 -0.031 0.000 0.217 212 G HA3 -0.249 3.692 3.960 -0.031 0.000 0.217 212 G C 1.703 176.573 174.900 -0.050 0.000 1.168 212 G CA 0.712 45.827 45.100 0.025 0.000 0.771 212 G HN 0.315 nan 8.290 nan 0.000 0.551 213 K N -0.276 119.983 120.400 -0.236 0.000 2.057 213 K HA 0.179 4.480 4.320 -0.031 0.000 0.206 213 K C 2.480 179.013 176.600 -0.112 0.000 1.050 213 K CA 0.377 56.474 56.287 -0.318 0.000 0.935 213 K CB -0.280 31.885 32.500 -0.558 0.000 0.715 213 K HN 0.216 nan 8.250 nan 0.000 0.439 214 L N 0.722 121.845 121.223 -0.166 0.000 1.989 214 L HA -0.261 4.061 4.340 -0.031 0.000 0.211 214 L C 2.532 179.364 176.870 -0.063 0.000 1.071 214 L CA 1.446 56.209 54.840 -0.128 0.000 0.749 214 L CB -0.487 41.415 42.059 -0.261 0.000 0.890 214 L HN 0.247 nan 8.230 nan 0.000 0.431 215 A N -0.322 122.451 122.820 -0.079 0.000 1.908 215 A HA -0.211 4.090 4.320 -0.031 0.000 0.218 215 A C 2.165 179.742 177.584 -0.012 0.000 1.181 215 A CA 1.564 53.571 52.037 -0.051 0.000 0.627 215 A CB -0.713 18.233 19.000 -0.089 0.000 0.818 215 A HN 0.428 nan 8.150 nan 0.000 0.445 216 L N -0.959 120.275 121.223 0.019 0.000 2.056 216 L HA -0.161 4.160 4.340 -0.031 0.000 0.207 216 L C 2.529 179.448 176.870 0.082 0.000 1.078 216 L CA 1.236 56.115 54.840 0.065 0.000 0.749 216 L CB -0.371 41.774 42.059 0.143 0.000 0.901 216 L HN 0.183 nan 8.230 nan 0.000 0.433 217 K N 0.032 120.489 120.400 0.095 0.000 2.147 217 K HA -0.118 4.183 4.320 -0.031 0.000 0.205 217 K C 1.844 178.477 176.600 0.055 0.000 1.049 217 K CA 1.008 57.346 56.287 0.086 0.000 0.936 217 K CB -0.211 32.348 32.500 0.099 0.000 0.722 217 K HN 0.267 nan 8.250 nan 0.000 0.446 218 E N -0.343 119.881 120.200 0.040 0.000 2.516 218 E HA -0.025 4.307 4.350 -0.031 0.000 0.199 218 E C 0.896 177.522 176.600 0.043 0.000 1.069 218 E CA 0.650 57.072 56.400 0.037 0.000 0.876 218 E CB 0.005 29.722 29.700 0.028 0.000 0.843 218 E HN 0.469 nan 8.360 nan 0.000 0.530 219 G N 1.285 110.114 108.800 0.048 0.000 2.136 219 G HA2 -0.287 3.654 3.960 -0.031 0.000 0.242 219 G HA3 -0.287 3.654 3.960 -0.031 0.000 0.242 219 G C 0.271 175.210 174.900 0.065 0.000 0.989 219 G CA 0.234 45.369 45.100 0.058 0.000 0.682 219 G HN 0.218 nan 8.290 nan 0.000 0.522 220 L N -0.296 120.957 121.223 0.049 0.000 2.397 220 L HA 0.403 4.725 4.340 -0.031 0.000 0.271 220 L C 0.992 177.889 176.870 0.046 0.000 1.148 220 L CA -1.119 53.756 54.840 0.057 0.000 0.825 220 L CB 0.534 42.610 42.059 0.028 0.000 1.117 220 L HN 0.190 nan 8.230 nan 0.000 0.456 221 Y N 2.890 123.184 120.300 -0.009 0.000 2.496 221 Y HA 0.303 4.834 4.550 -0.032 0.000 0.334 221 Y C -0.230 175.608 175.900 -0.103 0.000 1.080 221 Y CA 0.161 58.240 58.100 -0.036 0.000 1.355 221 Y CB 1.017 39.449 38.460 -0.045 0.000 1.193 221 Y HN 0.269 nan 8.280 nan 0.000 0.523 222 V N 6.549 126.099 119.914 -0.607 0.000 2.588 222 V HA 0.805 4.906 4.120 -0.031 0.000 0.304 222 V C -0.987 174.631 176.094 -0.792 0.000 1.042 222 V CA -0.549 61.386 62.300 -0.608 0.000 0.877 222 V CB 1.335 32.729 31.823 -0.715 0.000 0.996 222 V HN 0.933 nan 8.190 nan 0.000 0.425 223 A N 6.666 129.211 122.820 -0.459 0.000 2.253 223 A HA 0.728 5.029 4.320 -0.031 0.000 0.316 223 A C -0.787 176.603 177.584 -0.323 0.000 1.327 223 A CA -0.329 51.541 52.037 -0.279 0.000 0.917 223 A CB 0.011 19.049 19.000 0.063 0.000 1.162 223 A HN 0.734 nan 8.150 nan 0.000 0.535 224 F N 2.462 122.374 119.950 -0.063 0.000 2.464 224 F HA 0.400 4.907 4.527 -0.032 0.000 0.353 224 F C 1.086 176.918 175.800 0.053 0.000 1.191 224 F CA -0.366 57.653 58.000 0.033 0.000 1.147 224 F CB 0.763 39.765 39.000 0.003 0.000 1.294 224 F HN 0.621 nan 8.300 nan 0.000 0.583 225 A N 3.099 126.031 122.820 0.186 0.000 2.798 225 A HA 0.554 4.855 4.320 -0.031 0.000 0.316 225 A C 0.312 177.811 177.584 -0.143 0.000 1.506 225 A CA -0.099 51.926 52.037 -0.020 0.000 1.162 225 A CB -0.014 18.980 19.000 -0.010 0.000 1.138 225 A HN 0.598 nan 8.150 nan 0.000 0.532 226 T N 0.378 114.695 114.554 -0.395 0.000 2.885 226 T HA 0.418 4.750 4.350 -0.031 0.000 0.322 226 T C -0.162 174.081 174.700 -0.761 0.000 1.387 226 T CA -0.560 61.229 62.100 -0.519 0.000 1.041 226 T CB 0.806 69.384 68.868 -0.483 0.000 1.287 226 T HN 0.567 nan 8.240 nan 0.000 0.491 227 H N 1.366 120.281 119.070 -0.258 0.000 2.594 227 H HA 0.211 4.747 4.556 -0.032 0.000 0.279 227 H C -0.068 175.204 175.328 -0.093 0.000 1.042 227 H CA -0.408 55.556 56.048 -0.140 0.000 1.177 227 H CB 0.545 30.321 29.762 0.022 0.000 1.524 227 H HN 0.488 nan 8.280 nan 0.000 0.537 228 D N 3.600 123.937 120.400 -0.104 0.000 2.338 228 D HA 0.018 4.640 4.640 -0.031 0.000 0.255 228 D C -1.375 174.864 176.300 -0.102 0.000 1.237 228 D CA -1.936 51.999 54.000 -0.108 0.000 0.883 228 D CB 1.920 42.598 40.800 -0.202 0.000 1.087 228 D HN 0.116 nan 8.370 nan 0.000 0.485 229 P HA -0.123 nan 4.420 nan 0.000 0.221 229 P C 1.389 178.641 177.300 -0.080 0.000 1.150 229 P CA 0.585 63.648 63.100 -0.061 0.000 0.800 229 P CB 0.434 32.112 31.700 -0.036 0.000 0.787 230 R N 0.222 120.673 120.500 -0.081 0.000 2.075 230 R HA -0.026 4.295 4.340 -0.031 0.000 0.232 230 R C 2.389 178.632 176.300 -0.095 0.000 1.126 230 R CA 1.057 57.110 56.100 -0.077 0.000 0.963 230 R CB -0.620 29.638 30.300 -0.071 0.000 0.858 230 R HN 0.117 nan 8.270 nan 0.000 0.435 231 I N 0.661 121.153 120.570 -0.130 0.000 2.202 231 I HA -0.289 3.863 4.170 -0.031 0.000 0.242 231 I C 2.309 178.348 176.117 -0.131 0.000 1.091 231 I CA 1.246 62.454 61.300 -0.154 0.000 1.368 231 I CB -0.221 37.621 38.000 -0.264 0.000 1.058 231 I HN 0.206 nan 8.210 nan 0.000 0.410 232 I N 0.904 121.393 120.570 -0.135 0.000 2.163 232 I HA -0.329 3.823 4.170 -0.031 0.000 0.243 232 I C 2.797 178.834 176.117 -0.134 0.000 1.085 232 I CA 1.577 62.783 61.300 -0.155 0.000 1.347 232 I CB -0.473 37.349 38.000 -0.298 0.000 1.044 232 I HN 0.197 nan 8.210 nan 0.000 0.408 233 A N 0.211 122.965 122.820 -0.110 0.000 1.902 233 A HA -0.269 4.033 4.320 -0.031 0.000 0.217 233 A C 2.218 179.783 177.584 -0.031 0.000 1.181 233 A CA 2.123 54.120 52.037 -0.066 0.000 0.623 233 A CB -0.533 18.436 19.000 -0.052 0.000 0.818 233 A HN 0.443 nan 8.150 nan 0.000 0.443 234 E N 0.286 120.459 120.200 -0.046 0.000 2.072 234 E HA -0.084 4.248 4.350 -0.031 0.000 0.191 234 E C 1.801 178.387 176.600 -0.024 0.000 0.985 234 E CA 1.163 57.545 56.400 -0.031 0.000 0.801 234 E CB -0.462 29.202 29.700 -0.059 0.000 0.750 234 E HN 0.581 nan 8.360 nan 0.000 0.452 235 L N 0.192 121.367 121.223 -0.079 0.000 2.093 235 L HA -0.139 4.182 4.340 -0.031 0.000 0.208 235 L C 2.483 179.370 176.870 0.028 0.000 1.085 235 L CA 1.416 56.176 54.840 -0.132 0.000 0.755 235 L CB -0.338 41.501 42.059 -0.368 0.000 0.904 235 L HN 0.093 nan 8.230 nan 0.000 0.435 236 K N -0.326 120.145 120.400 0.118 0.000 2.026 236 K HA -0.214 4.087 4.320 -0.031 0.000 0.208 236 K C 2.275 178.975 176.600 0.167 0.000 1.048 236 K CA 1.248 57.652 56.287 0.195 0.000 0.929 236 K CB -0.209 32.355 32.500 0.107 0.000 0.713 236 K HN 0.170 nan 8.250 nan 0.000 0.439 237 R N 0.192 120.757 120.500 0.108 0.000 2.073 237 R HA -0.200 4.121 4.340 -0.031 0.000 0.234 237 R C 2.304 178.663 176.300 0.098 0.000 1.134 237 R CA 1.666 57.822 56.100 0.094 0.000 0.952 237 R CB -0.375 29.967 30.300 0.070 0.000 0.850 237 R HN 0.262 nan 8.270 nan 0.000 0.433 238 Y N 1.568 121.852 120.300 -0.026 0.000 2.114 238 Y HA -0.240 4.291 4.550 -0.032 0.000 0.284 238 Y C 2.572 178.444 175.900 -0.047 0.000 1.143 238 Y CA 2.558 60.630 58.100 -0.047 0.000 1.135 238 Y CB -0.613 37.794 38.460 -0.089 0.000 0.980 238 Y HN 0.260 nan 8.280 nan 0.000 0.499 239 T N -1.839 112.722 114.554 0.012 0.000 2.720 239 T HA -0.191 4.141 4.350 -0.031 0.000 0.268 239 T C 1.673 176.372 174.700 -0.002 0.000 1.037 239 T CA 1.556 63.609 62.100 -0.078 0.000 1.144 239 T CB -0.424 68.314 68.868 -0.218 0.000 0.864 239 T HN 0.346 nan 8.240 nan 0.000 0.444 240 E N 1.840 122.082 120.200 0.070 0.000 2.051 240 E HA 0.003 4.335 4.350 -0.031 0.000 0.192 240 E C 2.704 179.300 176.600 -0.007 0.000 0.991 240 E CA 1.393 57.836 56.400 0.072 0.000 0.799 240 E CB -0.774 28.990 29.700 0.107 0.000 0.748 240 E HN 0.689 nan 8.360 nan 0.000 0.449 241 A N 0.967 123.755 122.820 -0.055 0.000 1.933 241 A HA -0.116 4.185 4.320 -0.031 0.000 0.218 241 A C 2.056 179.553 177.584 -0.144 0.000 1.175 241 A CA 1.247 53.233 52.037 -0.086 0.000 0.628 241 A CB -0.223 18.724 19.000 -0.087 0.000 0.814 241 A HN 0.115 nan 8.150 nan 0.000 0.444 242 M N -1.245 118.202 119.600 -0.254 0.000 2.561 242 M HA 0.144 4.606 4.480 -0.031 0.000 0.238 242 M C 1.354 177.579 176.300 -0.124 0.000 1.131 242 M CA 0.783 55.925 55.300 -0.264 0.000 1.046 242 M CB -0.951 31.343 32.600 -0.509 0.000 1.532 242 M HN 0.722 nan 8.290 nan 0.000 0.497 243 G N 2.352 111.113 108.800 -0.065 0.000 2.246 243 G HA2 -0.244 3.698 3.960 -0.031 0.000 0.273 243 G HA3 -0.244 3.698 3.960 -0.031 0.000 0.273 243 G C -0.009 174.908 174.900 0.029 0.000 1.055 243 G CA -0.114 44.983 45.100 -0.004 0.000 0.851 243 G HN 0.499 nan 8.290 nan 0.000 0.500 244 I N 2.258 122.856 120.570 0.046 0.000 2.337 244 I HA 0.254 4.405 4.170 -0.031 0.000 0.291 244 I C -1.197 175.074 176.117 0.256 0.000 1.046 244 I CA -2.118 59.259 61.300 0.127 0.000 1.324 244 I CB 0.985 39.041 38.000 0.092 0.000 1.409 244 I HN -0.005 nan 8.210 nan 0.000 0.494 245 P HA 0.153 nan 4.420 nan 0.000 0.272 245 P C 0.111 177.521 177.300 0.184 0.000 1.223 245 P CA -0.375 62.824 63.100 0.165 0.000 0.784 245 P CB 0.795 32.552 31.700 0.096 0.000 0.923 246 R N 0.729 121.238 120.500 0.016 0.000 2.241 246 R HA -0.067 4.254 4.340 -0.031 0.000 0.224 246 R C 1.998 178.135 176.300 -0.273 0.000 1.101 246 R CA 1.488 57.417 56.100 -0.285 0.000 0.995 246 R CB -0.482 29.646 30.300 -0.288 0.000 0.870 246 R HN 0.596 nan 8.270 nan 0.000 0.463 247 S N -0.197 115.468 115.700 -0.057 0.000 2.607 247 S HA 0.053 4.505 4.470 -0.031 0.000 0.224 247 S C 1.408 176.112 174.600 0.173 0.000 0.969 247 S CA 0.318 58.544 58.200 0.044 0.000 0.927 247 S CB 0.251 63.483 63.200 0.055 0.000 0.772 247 S HN 0.112 nan 8.310 nan 0.000 0.533 248 R N 0.481 121.044 120.500 0.104 0.000 2.397 248 R HA 0.434 4.756 4.340 -0.031 0.000 0.241 248 R C -0.396 175.766 176.300 -0.230 0.000 0.914 248 R CA -0.123 56.059 56.100 0.138 0.000 1.071 248 R CB -0.278 30.142 30.300 0.199 0.000 1.116 248 R HN 0.668 nan 8.270 nan 0.000 0.524 249 F N -1.018 118.641 119.950 -0.485 0.000 2.741 249 F HA 0.583 5.092 4.527 -0.030 0.000 0.313 249 F C -1.162 174.409 175.800 -0.382 0.000 1.153 249 F CA -1.473 56.087 58.000 -0.734 0.000 0.931 249 F CB 1.075 39.852 39.000 -0.371 0.000 1.335 249 F HN -0.068 nan 8.300 nan 0.000 0.460 250 E N 0.457 120.476 120.200 -0.300 0.000 2.445 250 E HA 0.637 4.968 4.350 -0.031 0.000 0.279 250 E C -2.222 174.276 176.600 -0.169 0.000 1.018 250 E CA -0.934 55.391 56.400 -0.125 0.000 0.816 250 E CB 2.700 32.475 29.700 0.124 0.000 1.356 250 E HN 0.474 nan 8.360 nan 0.000 0.462 251 F N 0.381 120.499 119.950 0.279 0.000 2.480 251 F HA 0.416 4.923 4.527 -0.032 0.000 0.329 251 F C 0.052 175.970 175.800 0.197 0.000 1.091 251 F CA -0.491 57.645 58.000 0.227 0.000 0.972 251 F CB 2.229 41.383 39.000 0.258 0.000 1.150 251 F HN 0.304 nan 8.300 nan 0.000 0.467 252 Q N 2.627 122.538 119.800 0.185 0.000 2.375 252 Q HA 0.642 4.963 4.340 -0.031 0.000 0.271 252 Q C -1.673 174.254 176.000 -0.122 0.000 1.074 252 Q CA -0.779 55.124 55.803 0.168 0.000 0.808 252 Q CB 3.084 31.902 28.738 0.133 0.000 1.327 252 Q HN 0.546 nan 8.270 nan 0.000 0.441 253 F N 0.461 120.492 119.950 0.135 0.000 2.588 253 F HA 0.455 4.968 4.527 -0.024 0.000 0.314 253 F C -0.279 175.732 175.800 0.351 0.000 1.069 253 F CA -1.124 56.984 58.000 0.180 0.000 0.931 253 F CB 1.370 40.530 39.000 0.267 0.000 1.260 253 F HN 0.234 nan 8.300 nan 0.000 0.465 254 L N 1.988 123.671 121.223 0.766 0.000 2.456 254 L HA 0.041 4.363 4.340 -0.031 0.000 0.272 254 L C -0.305 176.898 176.870 0.555 0.000 1.189 254 L CA -0.363 54.837 54.840 0.600 0.000 0.846 254 L CB 0.125 42.479 42.059 0.492 0.000 1.111 254 L HN 0.523 nan 8.230 nan 0.000 0.475 255 Y N 2.158 122.680 120.300 0.370 0.000 2.810 255 Y HA 0.150 4.672 4.550 -0.047 0.000 0.332 255 Y C 1.211 177.239 175.900 0.214 0.000 1.243 255 Y CA 0.995 59.234 58.100 0.232 0.000 1.537 255 Y CB 0.368 38.938 38.460 0.183 0.000 1.265 255 Y HN 0.775 nan 8.280 nan 0.000 0.572 256 G N 3.297 111.947 108.800 -0.250 0.000 2.179 256 G HA2 -0.233 3.709 3.960 -0.031 0.000 0.260 256 G HA3 -0.233 3.709 3.960 -0.031 0.000 0.260 256 G C -0.540 174.306 174.900 -0.092 0.000 0.977 256 G CA 0.176 45.037 45.100 -0.399 0.000 0.641 256 G HN 0.761 nan 8.290 nan 0.000 0.533 257 V N 1.152 121.124 119.914 0.096 0.000 2.347 257 V HA 0.564 4.665 4.120 -0.031 0.000 0.280 257 V C 1.186 177.333 176.094 0.089 0.000 1.021 257 V CA -0.227 62.125 62.300 0.088 0.000 0.847 257 V CB 1.177 32.966 31.823 -0.057 0.000 0.990 257 V HN 0.518 nan 8.190 nan 0.000 0.444 258 R N 3.687 124.198 120.500 0.018 0.000 3.251 258 R HA -0.155 4.167 4.340 -0.031 0.000 0.249 258 R C -1.720 174.474 176.300 -0.177 0.000 0.949 258 R CA 0.605 56.685 56.100 -0.033 0.000 0.645 258 R CB -1.098 29.254 30.300 0.086 0.000 1.065 258 R HN 0.623 nan 8.270 nan 0.000 0.452 259 P HA -0.199 nan 4.420 nan 0.000 0.220 259 P C 1.112 178.288 177.300 -0.206 0.000 1.148 259 P CA 1.180 64.158 63.100 -0.204 0.000 0.803 259 P CB 0.222 31.809 31.700 -0.189 0.000 0.782 260 E N 0.301 120.401 120.200 -0.166 0.000 2.072 260 E HA -0.216 4.115 4.350 -0.031 0.000 0.191 260 E C 2.154 178.655 176.600 -0.165 0.000 0.985 260 E CA 0.884 57.201 56.400 -0.139 0.000 0.801 260 E CB -0.216 29.424 29.700 -0.100 0.000 0.750 260 E HN 0.001 nan 8.360 nan 0.000 0.452 261 E N 0.695 120.771 120.200 -0.207 0.000 2.077 261 E HA -0.235 4.096 4.350 -0.031 0.000 0.193 261 E C 1.981 178.354 176.600 -0.378 0.000 0.989 261 E CA 1.720 57.974 56.400 -0.244 0.000 0.800 261 E CB -0.069 29.510 29.700 -0.202 0.000 0.746 261 E HN 0.346 nan 8.360 nan 0.000 0.452 262 Q N -0.187 119.254 119.800 -0.600 0.000 2.077 262 Q HA -0.176 4.146 4.340 -0.031 0.000 0.206 262 Q C 2.413 178.279 176.000 -0.224 0.000 0.989 262 Q CA 1.862 57.341 55.803 -0.539 0.000 0.853 262 Q CB -0.216 28.233 28.738 -0.483 0.000 0.907 262 Q HN 0.218 nan 8.270 nan 0.000 0.418 263 R N 0.126 120.518 120.500 -0.180 0.000 2.092 263 R HA -0.065 4.257 4.340 -0.031 0.000 0.231 263 R C 2.363 178.624 176.300 -0.066 0.000 1.119 263 R CA 0.974 57.011 56.100 -0.106 0.000 0.970 263 R CB -0.204 30.037 30.300 -0.098 0.000 0.864 263 R HN 0.183 nan 8.270 nan 0.000 0.440 264 R N 1.195 121.649 120.500 -0.076 0.000 2.066 264 R HA -0.090 4.232 4.340 -0.031 0.000 0.232 264 R C 2.174 178.488 176.300 0.023 0.000 1.131 264 R CA 1.240 57.320 56.100 -0.032 0.000 0.955 264 R CB -0.238 30.033 30.300 -0.049 0.000 0.851 264 R HN 0.161 nan 8.270 nan 0.000 0.432 265 L N 0.458 121.688 121.223 0.013 0.000 2.046 265 L HA -0.132 4.189 4.340 -0.031 0.000 0.208 265 L C 2.772 179.791 176.870 0.248 0.000 1.077 265 L CA 1.263 56.188 54.840 0.141 0.000 0.747 265 L CB -0.603 41.481 42.059 0.042 0.000 0.896 265 L HN 0.348 nan 8.230 nan 0.000 0.432 266 A N 0.385 123.278 122.820 0.121 0.000 1.883 266 A HA -0.231 4.070 4.320 -0.031 0.000 0.217 266 A C 2.366 179.990 177.584 0.067 0.000 1.186 266 A CA 1.685 53.773 52.037 0.085 0.000 0.624 266 A CB -0.520 18.477 19.000 -0.004 0.000 0.822 266 A HN 0.353 nan 8.150 nan 0.000 0.444 267 R N -0.291 120.237 120.500 0.047 0.000 2.152 267 R HA -0.094 4.228 4.340 -0.031 0.000 0.232 267 R C 1.483 177.814 176.300 0.050 0.000 1.117 267 R CA 1.359 57.479 56.100 0.033 0.000 0.981 267 R CB -0.238 30.072 30.300 0.016 0.000 0.870 267 R HN 0.658 nan 8.270 nan 0.000 0.451 268 E N -0.404 119.860 120.200 0.107 0.000 2.502 268 E HA 0.034 4.365 4.350 -0.031 0.000 0.194 268 E C 0.702 177.284 176.600 -0.031 0.000 1.062 268 E CA 0.325 56.792 56.400 0.111 0.000 0.867 268 E CB 0.479 30.351 29.700 0.287 0.000 0.888 268 E HN 0.529 nan 8.360 nan 0.000 0.510 269 G N 0.663 109.455 108.800 -0.013 0.000 2.141 269 G HA2 -0.286 3.656 3.960 -0.031 0.000 0.242 269 G HA3 -0.286 3.656 3.960 -0.031 0.000 0.242 269 G C -0.255 174.545 174.900 -0.166 0.000 0.982 269 G CA -0.211 44.830 45.100 -0.099 0.000 0.662 269 G HN 0.214 nan 8.290 nan 0.000 0.527 270 Y N 0.982 121.339 120.300 0.094 0.000 2.301 270 Y HA 0.523 5.054 4.550 -0.033 0.000 0.328 270 Y C 1.453 177.424 175.900 0.119 0.000 1.242 270 Y CA 0.236 58.404 58.100 0.114 0.000 1.323 270 Y CB 0.931 39.572 38.460 0.300 0.000 1.266 270 Y HN 0.038 nan 8.280 nan 0.000 0.527 271 T N 3.337 118.041 114.554 0.252 0.000 2.779 271 T HA 0.435 4.767 4.350 -0.031 0.000 0.296 271 T C -0.573 174.340 174.700 0.355 0.000 0.938 271 T CA -0.387 61.877 62.100 0.273 0.000 1.119 271 T CB -0.122 68.872 68.868 0.210 0.000 0.891 271 T HN 0.323 nan 8.240 nan 0.000 0.526 272 V N 5.197 125.311 119.914 0.333 0.000 2.709 272 V HA 0.595 4.696 4.120 -0.031 0.000 0.308 272 V C -0.096 176.168 176.094 0.285 0.000 1.062 272 V CA -1.104 61.405 62.300 0.348 0.000 0.901 272 V CB 2.110 34.092 31.823 0.265 0.000 1.003 272 V HN 0.756 nan 8.190 nan 0.000 0.425 273 R N 2.175 122.868 120.500 0.320 0.000 2.750 273 R HA 0.871 5.192 4.340 -0.031 0.000 0.281 273 R C -0.804 175.659 176.300 0.271 0.000 0.972 273 R CA -0.727 55.515 56.100 0.237 0.000 0.912 273 R CB 2.535 32.929 30.300 0.155 0.000 1.187 273 R HN 0.812 nan 8.270 nan 0.000 0.464 274 A N 1.808 124.751 122.820 0.204 0.000 2.317 274 A HA 0.340 4.642 4.320 -0.031 0.000 0.327 274 A C -1.474 176.243 177.584 0.222 0.000 1.178 274 A CA -0.525 51.680 52.037 0.280 0.000 0.817 274 A CB 0.655 19.834 19.000 0.298 0.000 1.189 274 A HN 0.772 nan 8.150 nan 0.000 0.489 275 Y N 3.211 123.612 120.300 0.169 0.000 2.504 275 Y HA 0.445 4.976 4.550 -0.032 0.000 0.351 275 Y C -0.533 175.438 175.900 0.119 0.000 0.988 275 Y CA 0.016 58.180 58.100 0.107 0.000 1.239 275 Y CB 0.710 39.264 38.460 0.156 0.000 1.128 275 Y HN 0.367 nan 8.280 nan 0.000 0.525 276 V N 9.714 129.509 119.914 -0.199 0.000 2.311 276 V HA 0.329 4.431 4.120 -0.031 0.000 0.275 276 V C -2.263 173.681 176.094 -0.250 0.000 1.022 276 V CA -2.007 60.123 62.300 -0.284 0.000 0.830 276 V CB 0.769 32.297 31.823 -0.491 0.000 1.012 276 V HN 0.675 nan 8.190 nan 0.000 0.452 277 P HA 0.497 nan 4.420 nan 0.000 0.281 277 P C -1.349 175.934 177.300 -0.029 0.000 1.249 277 P CA -0.249 62.720 63.100 -0.219 0.000 0.810 277 P CB 0.677 32.055 31.700 -0.537 0.000 1.008 278 Y N -1.189 119.029 120.300 -0.135 0.000 2.624 278 Y HA 0.797 5.329 4.550 -0.029 0.000 0.334 278 Y C -0.369 175.538 175.900 0.011 0.000 1.155 278 Y CA -0.904 57.157 58.100 -0.065 0.000 1.046 278 Y CB 0.889 39.293 38.460 -0.093 0.000 1.316 278 Y HN 0.907 nan 8.280 nan 0.000 0.457 279 G N -0.076 108.740 108.800 0.027 0.000 2.361 279 G HA2 0.432 4.374 3.960 -0.031 0.000 0.331 279 G HA3 0.432 4.374 3.960 -0.031 0.000 0.331 279 G C 0.006 175.038 174.900 0.219 0.000 1.324 279 G CA 0.088 45.182 45.100 -0.010 0.000 0.984 279 G HN 1.292 nan 8.290 nan 0.000 0.586 280 R N -0.586 120.011 120.500 0.161 0.000 2.115 280 R HA 0.137 4.459 4.340 -0.031 0.000 0.230 280 R C 1.688 178.068 176.300 0.132 0.000 1.111 280 R CA 2.406 58.619 56.100 0.189 0.000 0.976 280 R CB -0.687 29.674 30.300 0.103 0.000 0.870 280 R HN 0.781 nan 8.270 nan 0.000 0.445 281 D N 0.024 120.480 120.400 0.093 0.000 2.881 281 D HA 0.022 4.644 4.640 -0.031 0.000 0.240 281 D C 1.439 177.768 176.300 0.047 0.000 1.249 281 D CA -0.293 53.715 54.000 0.013 0.000 0.839 281 D CB -0.555 40.271 40.800 0.042 0.000 1.042 281 D HN 0.715 nan 8.370 nan 0.000 0.475 282 W N -0.647 120.727 121.300 0.123 0.000 2.584 282 W HA -0.106 4.544 4.660 -0.017 0.000 0.264 282 W C 0.894 177.550 176.519 0.229 0.000 1.264 282 W CA -0.180 57.256 57.345 0.152 0.000 1.306 282 W CB -1.094 28.448 29.460 0.137 0.000 1.110 282 W HN 0.104 nan 8.180 nan 0.000 0.606 283 Y N 3.564 123.517 120.300 -0.577 0.000 2.145 283 Y HA -0.110 4.420 4.550 -0.033 0.000 0.286 283 Y C -0.302 175.546 175.900 -0.088 0.000 1.145 283 Y CA 2.136 59.948 58.100 -0.480 0.000 1.148 283 Y CB -1.709 36.304 38.460 -0.744 0.000 0.981 283 Y HN -0.198 nan 8.280 nan 0.000 0.507 284 P HA -0.208 nan 4.420 nan 0.000 0.217 284 P C 1.278 178.552 177.300 -0.043 0.000 1.150 284 P CA 1.787 64.818 63.100 -0.115 0.000 0.832 284 P CB -0.414 31.271 31.700 -0.024 0.000 0.787 285 Y N 0.178 120.467 120.300 -0.019 0.000 2.128 285 Y HA -0.205 4.326 4.550 -0.033 0.000 0.284 285 Y C 2.192 178.095 175.900 0.004 0.000 1.154 285 Y CA 1.408 59.528 58.100 0.033 0.000 1.149 285 Y CB -0.860 37.681 38.460 0.135 0.000 0.976 285 Y HN -0.202 nan 8.280 nan 0.000 0.505 286 L N -0.069 121.281 121.223 0.212 0.000 2.083 286 L HA -0.216 4.106 4.340 -0.031 0.000 0.209 286 L C 2.515 179.296 176.870 -0.149 0.000 1.083 286 L CA 2.300 57.217 54.840 0.128 0.000 0.752 286 L CB -0.885 41.372 42.059 0.331 0.000 0.899 286 L HN 0.547 nan 8.230 nan 0.000 0.433 287 T N -3.202 111.200 114.554 -0.253 0.000 2.821 287 T HA -0.227 4.104 4.350 -0.031 0.000 0.267 287 T C 1.924 176.470 174.700 -0.256 0.000 1.046 287 T CA 0.851 62.775 62.100 -0.294 0.000 1.139 287 T CB -0.242 68.409 68.868 -0.362 0.000 0.871 287 T HN 0.136 nan 8.240 nan 0.000 0.454 288 R N 0.541 120.878 120.500 -0.272 0.000 2.148 288 R HA 0.277 4.598 4.340 -0.031 0.000 0.227 288 R C 2.623 178.735 176.300 -0.312 0.000 1.103 288 R CA 0.850 56.785 56.100 -0.275 0.000 0.983 288 R CB -0.503 29.620 30.300 -0.295 0.000 0.874 288 R HN 0.303 nan 8.270 nan 0.000 0.451 289 R N 0.091 120.348 120.500 -0.406 0.000 2.066 289 R HA 0.044 4.365 4.340 -0.031 0.000 0.232 289 R C 1.858 177.915 176.300 -0.404 0.000 1.131 289 R CA 1.170 56.971 56.100 -0.498 0.000 0.955 289 R CB -0.409 29.438 30.300 -0.755 0.000 0.851 289 R HN 0.091 nan 8.270 nan 0.000 0.432 290 I N 0.226 120.612 120.570 -0.307 0.000 2.179 290 I HA -0.167 3.984 4.170 -0.031 0.000 0.242 290 I C 2.215 178.339 176.117 0.011 0.000 1.088 290 I CA 1.665 62.895 61.300 -0.117 0.000 1.357 290 I CB -1.539 36.419 38.000 -0.070 0.000 1.051 290 I HN 0.167 nan 8.210 nan 0.000 0.409 291 A N 0.764 123.525 122.820 -0.098 0.000 1.933 291 A HA -0.211 4.091 4.320 -0.031 0.000 0.218 291 A C 2.477 180.100 177.584 0.065 0.000 1.175 291 A CA 2.280 54.263 52.037 -0.090 0.000 0.628 291 A CB -1.038 17.860 19.000 -0.171 0.000 0.814 291 A HN 0.498 nan 8.150 nan 0.000 0.444 292 E N -0.746 119.442 120.200 -0.020 0.000 2.058 292 E HA 0.020 4.351 4.350 -0.031 0.000 0.194 292 E C 1.547 178.161 176.600 0.023 0.000 0.997 292 E CA 2.281 58.665 56.400 -0.027 0.000 0.801 292 E CB -0.840 28.797 29.700 -0.105 0.000 0.746 292 E HN 1.063 nan 8.360 nan 0.000 0.450 293 R N 0.000 120.520 120.500 0.033 0.000 2.786 293 R HA 0.000 4.321 4.340 -0.031 0.000 0.208 293 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 293 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 293 R HN 0.000 nan 8.270 nan 0.000 0.535