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 3q2k_1_N DATA FIRST_RESID 9 DATA SEQUENCE RKIRFGLVGC GRISKNHIGA IAQHGDRAEL VEICDTNPEA LQAAEAATGA DATA SEQUENCE RPFSSLSDML AQGNADALVL ATPSGLHPWQ AIEVAQAGRH VVSEKPMATR DATA SEQUENCE WEDGKRMVKA CDEAGVRLFV VKQNRRNATL QLVKKAIEQG RFGRIYMVTV DATA SEQUENCE NVFWTRPQEY YDAARWRGKW EWDGGAFMNQ ASHYVDLLDW LVGPVESVYA DATA SEQUENCE YTATLARRIE AEDTGVAALR WRHGAMGSIN VTMLTYPQNL EGSITILGEK DATA SEQUENCE GTVRVGGVAV NRIDEWKFAE PHPDDDKIRE ANYETTSVYG FGHPLYYDNV DATA SEQUENCE INCLRGDCEP ETDGREGLQS LALLTAIYRS ARDGVRIPLP LD 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.301 176.300 0.002 0.000 0.893 9 R CA 0.000 56.102 56.100 0.003 0.000 0.921 9 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 10 K N 0.573 120.974 120.400 0.002 0.000 2.098 10 K HA 0.409 4.729 4.320 -0.000 0.000 0.257 10 K C -0.013 176.569 176.600 -0.031 0.000 0.999 10 K CA -0.848 55.440 56.287 0.002 0.000 0.924 10 K CB 0.642 33.154 32.500 0.020 0.000 1.028 10 K HN 0.229 nan 8.250 nan 0.000 0.466 11 I N 2.374 122.906 120.570 -0.063 0.000 2.496 11 I HA 0.094 4.264 4.170 -0.000 0.000 0.285 11 I C 0.434 176.416 176.117 -0.224 0.000 1.080 11 I CA -0.027 61.163 61.300 -0.182 0.000 1.404 11 I CB 0.477 38.284 38.000 -0.321 0.000 1.403 11 I HN 0.428 nan 8.210 nan 0.000 0.539 12 R N 5.793 126.156 120.500 -0.229 0.000 2.204 12 R HA 0.402 4.742 4.340 -0.000 0.000 0.341 12 R C -1.030 175.159 176.300 -0.185 0.000 1.035 12 R CA -0.449 55.574 56.100 -0.130 0.000 0.887 12 R CB 0.645 30.911 30.300 -0.057 0.000 1.114 12 R HN 0.264 nan 8.270 nan 0.000 0.473 13 F N 0.607 120.571 119.950 0.024 0.000 2.385 13 F HA 0.427 4.954 4.527 -0.000 0.000 0.336 13 F C 1.216 177.035 175.800 0.031 0.000 1.100 13 F CA -0.221 57.799 58.000 0.034 0.000 1.116 13 F CB 1.793 40.816 39.000 0.037 0.000 1.166 13 F HN 0.464 nan 8.300 nan 0.000 0.511 14 G N 3.016 111.968 108.800 0.254 0.000 2.470 14 G HA2 0.559 4.519 3.960 -0.000 0.000 0.320 14 G HA3 0.559 4.519 3.960 -0.000 0.000 0.320 14 G C -2.108 172.863 174.900 0.117 0.000 1.245 14 G CA -0.566 44.619 45.100 0.141 0.000 0.935 14 G HN 0.578 nan 8.290 nan 0.000 0.476 15 L N 3.607 124.875 121.223 0.074 0.000 2.324 15 L HA 0.547 4.886 4.340 -0.000 0.000 0.274 15 L C -0.516 176.352 176.870 -0.003 0.000 1.012 15 L CA -0.613 54.237 54.840 0.017 0.000 0.859 15 L CB 1.679 43.739 42.059 0.002 0.000 1.224 15 L HN 0.255 nan 8.230 nan 0.000 0.429 16 V N 4.861 124.757 119.914 -0.029 0.000 2.389 16 V HA 0.794 4.914 4.120 -0.000 0.000 0.264 16 V C 0.742 176.803 176.094 -0.055 0.000 1.049 16 V CA 0.108 62.389 62.300 -0.032 0.000 0.932 16 V CB 0.135 31.938 31.823 -0.033 0.000 1.011 16 V HN 1.038 nan 8.190 nan 0.000 0.475 17 G N 3.518 112.293 108.800 -0.040 0.000 3.448 17 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.685 17 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.685 17 G C -0.567 174.311 174.900 -0.038 0.000 1.151 17 G CA -0.538 44.533 45.100 -0.049 0.000 1.023 17 G HN 0.820 nan 8.290 nan 0.000 0.499 18 C N 3.394 122.685 119.300 -0.015 0.000 2.667 18 C HA 0.714 5.174 4.460 -0.000 0.000 0.261 18 C C 1.646 176.640 174.990 0.008 0.000 1.590 18 C CA 0.050 59.066 59.018 -0.003 0.000 1.668 18 C CB -0.631 27.111 27.740 0.005 0.000 2.962 18 C HN 1.185 nan 8.230 nan 0.000 0.525 19 G N 0.467 109.276 108.800 0.014 0.000 2.849 19 G HA2 0.296 4.255 3.960 -0.000 0.000 0.174 19 G HA3 0.296 4.255 3.960 -0.000 0.000 0.174 19 G C 0.971 175.896 174.900 0.041 0.000 1.370 19 G CA -0.349 44.774 45.100 0.037 0.000 1.040 19 G HN 0.357 nan 8.290 nan 0.000 0.582 20 R N -1.371 119.165 120.500 0.060 0.000 2.091 20 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 20 R C 2.050 178.370 176.300 0.032 0.000 1.136 20 R CA 1.292 57.418 56.100 0.043 0.000 0.959 20 R CB -0.331 30.001 30.300 0.053 0.000 0.856 20 R HN 0.309 nan 8.270 nan 0.000 0.437 21 I N 1.245 121.854 120.570 0.064 0.000 3.564 21 I HA -0.056 4.113 4.170 -0.000 0.000 0.294 21 I C 1.458 177.636 176.117 0.102 0.000 1.289 21 I CA 0.567 61.904 61.300 0.060 0.000 1.325 21 I CB 0.110 38.193 38.000 0.139 0.000 1.039 21 I HN 0.211 nan 8.210 nan 0.000 0.474 22 S N 1.125 116.863 115.700 0.063 0.000 2.368 22 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 22 S C 1.945 176.584 174.600 0.065 0.000 1.029 22 S CA 1.073 59.310 58.200 0.061 0.000 0.988 22 S CB -0.672 62.533 63.200 0.008 0.000 0.838 22 S HN 0.574 nan 8.310 nan 0.000 0.462 23 K N 1.915 122.324 120.400 0.015 0.000 2.160 23 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 23 K C 1.244 177.817 176.600 -0.044 0.000 1.047 23 K CA 1.784 58.068 56.287 -0.005 0.000 0.930 23 K CB -0.657 31.842 32.500 -0.003 0.000 0.720 23 K HN 0.288 nan 8.250 nan 0.000 0.450 24 N N 0.512 119.131 118.700 -0.135 0.000 2.300 24 N HA -0.053 4.686 4.740 -0.000 0.000 0.179 24 N C 1.654 176.969 175.510 -0.325 0.000 1.016 24 N CA 0.820 53.698 53.050 -0.288 0.000 0.876 24 N CB -0.133 38.002 38.487 -0.585 0.000 0.979 24 N HN 0.385 nan 8.380 nan 0.000 0.432 25 H N 0.064 119.008 119.070 -0.210 0.000 2.363 25 H HA 0.074 4.630 4.556 -0.000 0.000 0.301 25 H C 1.981 177.188 175.328 -0.202 0.000 1.074 25 H CA 0.872 56.852 56.048 -0.113 0.000 1.354 25 H CB -0.008 29.736 29.762 -0.031 0.000 1.397 25 H HN 0.177 nan 8.280 nan 0.000 0.516 26 I N 0.740 121.307 120.570 -0.006 0.000 2.127 26 I HA -0.229 3.941 4.170 -0.000 0.000 0.241 26 I C 2.905 178.979 176.117 -0.072 0.000 1.075 26 I CA 1.342 62.614 61.300 -0.046 0.000 1.334 26 I CB -0.690 37.303 38.000 -0.012 0.000 1.040 26 I HN 0.250 nan 8.210 nan 0.000 0.405 27 G N 0.471 109.244 108.800 -0.045 0.000 2.599 27 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.219 27 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.219 27 G C 1.740 176.613 174.900 -0.045 0.000 1.193 27 G CA 1.229 46.315 45.100 -0.023 0.000 0.778 27 G HN 0.546 nan 8.290 nan 0.000 0.589 28 A N 0.030 122.798 122.820 -0.088 0.000 2.016 28 A HA 0.252 4.572 4.320 -0.000 0.000 0.217 28 A C 2.357 179.781 177.584 -0.266 0.000 1.162 28 A CA 1.067 53.057 52.037 -0.079 0.000 0.662 28 A CB -0.201 18.819 19.000 0.033 0.000 0.812 28 A HN 0.412 nan 8.150 nan 0.000 0.450 29 I N -0.314 119.963 120.570 -0.489 0.000 2.546 29 I HA -0.154 4.016 4.170 -0.000 0.000 0.255 29 I C 2.754 178.802 176.117 -0.116 0.000 1.163 29 I CA 0.873 61.906 61.300 -0.445 0.000 1.457 29 I CB -0.199 37.516 38.000 -0.475 0.000 1.092 29 I HN 0.292 nan 8.210 nan 0.000 0.434 30 A N 0.120 122.892 122.820 -0.080 0.000 1.872 30 A HA -0.214 4.105 4.320 -0.000 0.000 0.214 30 A C 2.269 179.848 177.584 -0.008 0.000 1.187 30 A CA 1.147 53.169 52.037 -0.025 0.000 0.614 30 A CB -0.579 18.405 19.000 -0.027 0.000 0.826 30 A HN 0.459 nan 8.150 nan 0.000 0.442 31 Q N -0.359 119.434 119.800 -0.012 0.000 2.491 31 Q HA -0.091 4.249 4.340 -0.000 0.000 0.214 31 Q C -0.285 175.586 176.000 -0.214 0.000 0.970 31 Q CA 0.452 56.206 55.803 -0.080 0.000 0.960 31 Q CB -0.181 28.502 28.738 -0.092 0.000 0.996 31 Q HN 0.838 nan 8.270 nan 0.000 0.524 32 H N -2.156 116.893 119.070 -0.034 0.000 2.651 32 H HA 0.141 4.697 4.556 -0.000 0.000 0.241 32 H C 1.030 176.363 175.328 0.009 0.000 1.225 32 H CA 0.224 56.270 56.048 -0.002 0.000 0.942 32 H CB 0.845 30.616 29.762 0.015 0.000 1.996 32 H HN 0.298 nan 8.280 nan 0.000 0.600 33 G N 1.335 110.182 108.800 0.079 0.000 2.462 33 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 33 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 33 G C 1.188 176.121 174.900 0.055 0.000 1.121 33 G CA 0.933 46.066 45.100 0.056 0.000 0.758 33 G HN 0.395 nan 8.290 nan 0.000 0.559 34 D N -0.139 120.291 120.400 0.051 0.000 2.363 34 D HA 0.006 4.646 4.640 -0.000 0.000 0.220 34 D C 1.980 178.315 176.300 0.060 0.000 0.994 34 D CA 0.353 54.381 54.000 0.045 0.000 0.890 34 D CB -0.122 40.696 40.800 0.031 0.000 0.906 34 D HN 0.396 nan 8.370 nan 0.000 0.530 35 R N -0.693 119.861 120.500 0.090 0.000 2.531 35 R HA 0.605 4.945 4.340 -0.000 0.000 0.316 35 R C -0.089 176.267 176.300 0.093 0.000 0.955 35 R CA 0.103 56.256 56.100 0.087 0.000 1.120 35 R CB 1.463 31.825 30.300 0.104 0.000 1.361 35 R HN 0.117 nan 8.270 nan 0.000 0.534 36 A N 1.675 124.567 122.820 0.120 0.000 2.605 36 A HA 0.450 4.770 4.320 -0.000 0.000 0.294 36 A C -1.658 176.017 177.584 0.152 0.000 1.062 36 A CA -0.918 51.208 52.037 0.148 0.000 0.682 36 A CB 1.371 20.559 19.000 0.313 0.000 1.278 36 A HN 0.186 nan 8.150 nan 0.000 0.410 37 E N 0.937 121.229 120.200 0.152 0.000 2.248 37 E HA 0.546 4.896 4.350 -0.000 0.000 0.267 37 E C -1.283 175.424 176.600 0.178 0.000 0.877 37 E CA -0.961 55.513 56.400 0.124 0.000 0.759 37 E CB 2.154 31.895 29.700 0.069 0.000 1.182 37 E HN 0.504 nan 8.360 nan 0.000 0.418 38 L N 4.686 125.993 121.223 0.140 0.000 2.401 38 L HA 0.087 4.427 4.340 -0.000 0.000 0.283 38 L C 0.311 177.243 176.870 0.103 0.000 1.151 38 L CA 0.193 55.116 54.840 0.138 0.000 0.942 38 L CB 0.413 42.514 42.059 0.071 0.000 1.283 38 L HN 0.718 nan 8.230 nan 0.000 0.442 39 V N 3.388 123.368 119.914 0.110 0.000 2.223 39 V HA -0.140 3.980 4.120 -0.000 0.000 0.244 39 V C 1.203 177.362 176.094 0.107 0.000 1.045 39 V CA 1.821 64.176 62.300 0.091 0.000 1.000 39 V CB -0.610 31.265 31.823 0.087 0.000 0.635 39 V HN 0.849 nan 8.190 nan 0.000 0.445 40 E N 0.828 121.113 120.200 0.142 0.000 2.320 40 E HA 0.724 5.074 4.350 -0.000 0.000 0.264 40 E C -0.830 175.868 176.600 0.164 0.000 0.923 40 E CA -0.789 55.732 56.400 0.200 0.000 0.796 40 E CB 2.894 32.804 29.700 0.351 0.000 1.262 40 E HN 0.493 nan 8.360 nan 0.000 0.428 41 I N -2.750 117.934 120.570 0.191 0.000 2.913 41 I HA 0.689 4.859 4.170 -0.000 0.000 0.302 41 I C -1.379 174.838 176.117 0.166 0.000 1.246 41 I CA -1.097 60.280 61.300 0.128 0.000 1.010 41 I CB 2.299 40.344 38.000 0.075 0.000 1.259 41 I HN 0.680 nan 8.210 nan 0.000 0.434 42 C N 3.659 123.021 119.300 0.103 0.000 2.701 42 C HA 0.730 5.190 4.460 -0.000 0.000 0.336 42 C C -1.906 173.113 174.990 0.048 0.000 1.123 42 C CA 0.101 59.184 59.018 0.107 0.000 1.326 42 C CB 1.244 29.033 27.740 0.082 0.000 1.833 42 C HN 1.005 nan 8.230 nan 0.000 0.473 43 D N 2.551 122.978 120.400 0.045 0.000 2.937 43 D HA 0.231 4.871 4.640 -0.000 0.000 0.215 43 D C 0.657 176.965 176.300 0.012 0.000 1.274 43 D CA 0.100 54.109 54.000 0.014 0.000 0.869 43 D CB 2.359 43.164 40.800 0.010 0.000 1.675 43 D HN 0.734 nan 8.370 nan 0.000 0.538 44 T N 0.087 114.637 114.554 -0.006 0.000 3.160 44 T HA -0.002 4.348 4.350 -0.000 0.000 0.257 44 T C 0.564 175.259 174.700 -0.010 0.000 1.147 44 T CA -0.009 62.085 62.100 -0.009 0.000 1.064 44 T CB -0.093 68.758 68.868 -0.028 0.000 0.949 44 T HN 0.235 nan 8.240 nan 0.000 0.526 45 N N 1.592 120.288 118.700 -0.006 0.000 2.479 45 N HA 0.274 5.014 4.740 -0.000 0.000 0.261 45 N C -2.459 173.052 175.510 0.000 0.000 0.979 45 N CA -2.175 50.872 53.050 -0.004 0.000 0.930 45 N CB 2.517 41.002 38.487 -0.003 0.000 1.172 45 N HN -0.065 nan 8.380 nan 0.000 0.499 46 P HA -0.045 nan 4.420 nan 0.000 0.217 46 P C 0.833 178.133 177.300 -0.001 0.000 1.151 46 P CA 1.074 64.174 63.100 -0.000 0.000 0.828 46 P CB 0.595 32.293 31.700 -0.002 0.000 0.788 47 E N 0.114 120.313 120.200 -0.001 0.000 2.049 47 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 47 E C 2.110 178.711 176.600 0.001 0.000 1.007 47 E CA 1.645 58.045 56.400 -0.000 0.000 0.809 47 E CB -0.737 28.963 29.700 0.000 0.000 0.749 47 E HN 0.171 nan 8.360 nan 0.000 0.450 48 A N 1.325 124.147 122.820 0.003 0.000 1.898 48 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 48 A C 2.193 179.781 177.584 0.006 0.000 1.181 48 A CA 1.002 53.042 52.037 0.005 0.000 0.620 48 A CB -0.536 18.469 19.000 0.007 0.000 0.819 48 A HN 0.206 nan 8.150 nan 0.000 0.442 49 L N -0.151 121.076 121.223 0.006 0.000 2.012 49 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 49 L C 2.426 179.297 176.870 0.002 0.000 1.073 49 L CA 2.458 57.303 54.840 0.009 0.000 0.748 49 L CB -0.873 41.193 42.059 0.012 0.000 0.891 49 L HN 0.530 nan 8.230 nan 0.000 0.431 50 Q N -0.894 118.905 119.800 -0.002 0.000 2.002 50 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 50 Q C 2.251 178.249 176.000 -0.003 0.000 0.988 50 Q CA 2.034 57.834 55.803 -0.005 0.000 0.843 50 Q CB -0.415 28.319 28.738 -0.006 0.000 0.908 50 Q HN 0.701 nan 8.270 nan 0.000 0.420 51 A N 0.729 123.549 122.820 -0.000 0.000 1.958 51 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 51 A C 2.165 179.750 177.584 0.002 0.000 1.178 51 A CA 1.938 53.976 52.037 0.001 0.000 0.642 51 A CB -0.834 18.168 19.000 0.003 0.000 0.816 51 A HN 0.484 nan 8.150 nan 0.000 0.453 52 A N -0.149 122.673 122.820 0.004 0.000 2.119 52 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 52 A C 1.976 179.563 177.584 0.005 0.000 1.152 52 A CA 1.391 53.431 52.037 0.006 0.000 0.708 52 A CB -0.386 18.620 19.000 0.010 0.000 0.805 52 A HN 0.797 nan 8.150 nan 0.000 0.460 53 E N 0.083 120.284 120.200 0.000 0.000 2.122 53 E HA 0.063 4.412 4.350 -0.000 0.000 0.190 53 E C 1.607 178.204 176.600 -0.004 0.000 0.977 53 E CA 0.831 57.229 56.400 -0.004 0.000 0.820 53 E CB -0.328 29.364 29.700 -0.014 0.000 0.770 53 E HN 0.370 nan 8.360 nan 0.000 0.462 54 A N 0.583 123.400 122.820 -0.004 0.000 2.258 54 A HA 0.342 4.661 4.320 -0.000 0.000 0.206 54 A C 1.799 179.382 177.584 -0.001 0.000 1.222 54 A CA 0.934 52.969 52.037 -0.004 0.000 0.822 54 A CB -0.340 18.658 19.000 -0.004 0.000 0.804 54 A HN 0.431 nan 8.150 nan 0.000 0.483 55 A N -1.253 121.567 122.820 0.001 0.000 1.997 55 A HA 0.218 4.538 4.320 -0.000 0.000 0.198 55 A C 2.078 179.663 177.584 0.003 0.000 1.449 55 A CA 1.528 53.566 52.037 0.002 0.000 0.908 55 A CB -0.198 18.804 19.000 0.004 0.000 0.984 55 A HN 0.620 nan 8.150 nan 0.000 0.487 56 T N -5.323 109.234 114.554 0.004 0.000 3.026 56 T HA 0.416 4.766 4.350 -0.000 0.000 0.245 56 T C 1.461 176.166 174.700 0.007 0.000 1.004 56 T CA 1.264 63.368 62.100 0.007 0.000 1.069 56 T CB 0.105 68.981 68.868 0.013 0.000 1.005 56 T HN 1.780 nan 8.240 nan 0.000 0.472 57 G N 1.964 110.766 108.800 0.004 0.000 2.160 57 G HA2 0.045 4.005 3.960 -0.000 0.000 0.244 57 G HA3 0.045 4.005 3.960 -0.000 0.000 0.244 57 G C 0.254 175.156 174.900 0.004 0.000 1.022 57 G CA 0.086 45.186 45.100 -0.001 0.000 0.741 57 G HN 1.163 nan 8.290 nan 0.000 0.508 58 A N -0.350 122.478 122.820 0.012 0.000 2.287 58 A HA 0.748 5.068 4.320 -0.000 0.000 0.273 58 A C 0.949 178.534 177.584 0.001 0.000 1.091 58 A CA -0.405 51.647 52.037 0.024 0.000 0.817 58 A CB 0.433 19.465 19.000 0.052 0.000 1.069 58 A HN 0.425 nan 8.150 nan 0.000 0.492 59 R N 1.025 121.524 120.500 -0.001 0.000 2.345 59 R HA 0.177 4.517 4.340 -0.000 0.000 0.331 59 R C -2.577 173.618 176.300 -0.175 0.000 1.067 59 R CA -1.308 54.731 56.100 -0.102 0.000 0.962 59 R CB -0.173 30.073 30.300 -0.089 0.000 0.987 59 R HN 0.388 nan 8.270 nan 0.000 0.451 60 P HA 0.242 nan 4.420 nan 0.000 0.278 60 P C -0.943 176.159 177.300 -0.330 0.000 1.238 60 P CA -0.018 62.998 63.100 -0.140 0.000 0.794 60 P CB 0.540 32.189 31.700 -0.085 0.000 0.955 61 F N -0.414 119.534 119.950 -0.002 0.000 2.603 61 F HA 0.328 4.855 4.527 -0.000 0.000 0.317 61 F C 1.331 177.127 175.800 -0.007 0.000 1.066 61 F CA -0.380 57.618 58.000 -0.004 0.000 0.941 61 F CB 1.923 40.922 39.000 -0.002 0.000 1.291 61 F HN 0.231 nan 8.300 nan 0.000 0.472 62 S N -1.122 114.692 115.700 0.190 0.000 2.523 62 S HA 0.301 4.771 4.470 -0.000 0.000 0.217 62 S C 0.110 174.756 174.600 0.076 0.000 0.996 62 S CA 0.369 58.626 58.200 0.095 0.000 0.921 62 S CB -0.241 62.990 63.200 0.052 0.000 0.829 62 S HN 0.631 nan 8.310 nan 0.000 0.495 63 S N 0.066 115.823 115.700 0.095 0.000 2.705 63 S HA 0.635 5.104 4.470 -0.000 0.000 0.280 63 S C 0.115 174.720 174.600 0.008 0.000 1.174 63 S CA -0.608 57.616 58.200 0.039 0.000 0.823 63 S CB 0.886 64.100 63.200 0.023 0.000 1.162 63 S HN 0.171 nan 8.310 nan 0.000 0.487 64 L N 1.569 122.777 121.223 -0.025 0.000 2.209 64 L HA 0.181 4.521 4.340 -0.000 0.000 0.207 64 L C 2.331 179.137 176.870 -0.106 0.000 1.094 64 L CA 2.328 57.125 54.840 -0.072 0.000 0.790 64 L CB -1.172 40.864 42.059 -0.038 0.000 0.932 64 L HN 0.879 nan 8.230 nan 0.000 0.447 65 S N -0.563 115.102 115.700 -0.058 0.000 2.359 65 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 65 S C 1.624 176.179 174.600 -0.075 0.000 1.035 65 S CA 1.290 59.458 58.200 -0.052 0.000 1.018 65 S CB -0.850 62.338 63.200 -0.020 0.000 0.876 65 S HN 0.464 nan 8.310 nan 0.000 0.448 66 D N 1.652 122.026 120.400 -0.044 0.000 2.120 66 D HA -0.131 4.509 4.640 -0.000 0.000 0.191 66 D C 1.898 178.023 176.300 -0.292 0.000 0.994 66 D CA 1.438 55.442 54.000 0.006 0.000 0.838 66 D CB -0.578 40.356 40.800 0.223 0.000 0.976 66 D HN 0.321 nan 8.370 nan 0.000 0.447 67 M N -0.024 119.120 119.600 -0.759 0.000 2.153 67 M HA -0.233 4.247 4.480 -0.000 0.000 0.253 67 M C 1.798 177.697 176.300 -0.667 0.000 1.081 67 M CA 1.446 55.880 55.300 -1.443 0.000 1.076 67 M CB -0.007 32.056 32.600 -0.894 0.000 1.350 67 M HN 0.047 nan 8.290 nan 0.000 0.401 68 L N -1.108 119.911 121.223 -0.341 0.000 2.179 68 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 68 L C 2.672 179.461 176.870 -0.136 0.000 1.096 68 L CA 0.782 55.507 54.840 -0.192 0.000 0.779 68 L CB -0.939 41.050 42.059 -0.117 0.000 0.922 68 L HN 0.374 nan 8.230 nan 0.000 0.443 69 A N -0.338 122.414 122.820 -0.113 0.000 1.933 69 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 69 A C 2.080 179.659 177.584 -0.007 0.000 1.175 69 A CA 1.500 53.514 52.037 -0.039 0.000 0.628 69 A CB -0.084 18.914 19.000 -0.004 0.000 0.814 69 A HN 0.548 nan 8.150 nan 0.000 0.444 70 Q N -1.737 118.065 119.800 0.004 0.000 2.279 70 Q HA 0.169 4.509 4.340 -0.000 0.000 0.261 70 Q C 1.083 177.170 176.000 0.144 0.000 0.796 70 Q CA 0.252 56.123 55.803 0.113 0.000 0.971 70 Q CB 0.307 29.197 28.738 0.253 0.000 1.179 70 Q HN 0.504 nan 8.270 nan 0.000 0.505 71 G N 2.147 110.947 108.800 0.000 0.000 2.667 71 G HA2 0.087 4.047 3.960 -0.000 0.000 0.250 71 G HA3 0.087 4.047 3.960 -0.000 0.000 0.250 71 G C 0.250 175.147 174.900 -0.005 0.000 1.212 71 G CA 0.124 45.249 45.100 0.042 0.000 0.874 71 G HN 0.486 nan 8.290 nan 0.000 0.561 72 N N -1.249 117.463 118.700 0.020 0.000 2.118 72 N HA 0.368 5.108 4.740 -0.000 0.000 0.226 72 N C 0.818 176.312 175.510 -0.027 0.000 1.305 72 N CA 0.162 53.208 53.050 -0.006 0.000 0.890 72 N CB 0.579 39.075 38.487 0.014 0.000 1.118 72 N HN 0.675 nan 8.380 nan 0.000 0.511 73 A N 0.962 123.769 122.820 -0.021 0.000 2.632 73 A HA -0.090 4.230 4.320 -0.000 0.000 0.229 73 A C 0.705 178.245 177.584 -0.073 0.000 1.047 73 A CA 0.519 52.537 52.037 -0.032 0.000 0.754 73 A CB 0.159 19.158 19.000 -0.002 0.000 0.969 73 A HN 0.360 nan 8.150 nan 0.000 0.509 74 D N 0.564 120.899 120.400 -0.107 0.000 2.103 74 D HA 0.158 4.797 4.640 -0.000 0.000 0.199 74 D C 0.907 177.138 176.300 -0.115 0.000 0.978 74 D CA 2.061 55.980 54.000 -0.134 0.000 0.829 74 D CB -0.074 40.628 40.800 -0.163 0.000 0.981 74 D HN 0.765 nan 8.370 nan 0.000 0.464 75 A N -0.109 122.656 122.820 -0.091 0.000 2.469 75 A HA 0.702 5.022 4.320 -0.000 0.000 0.299 75 A C -1.325 176.324 177.584 0.109 0.000 1.098 75 A CA -0.569 51.492 52.037 0.040 0.000 0.737 75 A CB 1.463 20.481 19.000 0.030 0.000 1.312 75 A HN 0.077 nan 8.150 nan 0.000 0.414 76 L N 1.319 122.623 121.223 0.135 0.000 2.376 76 L HA 0.445 4.785 4.340 -0.000 0.000 0.275 76 L C -0.891 176.042 176.870 0.106 0.000 0.987 76 L CA -0.901 54.007 54.840 0.113 0.000 0.828 76 L CB 1.969 44.050 42.059 0.036 0.000 1.249 76 L HN 0.412 nan 8.230 nan 0.000 0.409 77 V N 4.815 124.787 119.914 0.096 0.000 2.405 77 V HA 0.169 4.288 4.120 -0.000 0.000 0.264 77 V C 0.470 176.502 176.094 -0.103 0.000 1.048 77 V CA -0.249 62.051 62.300 0.001 0.000 0.966 77 V CB 0.880 32.683 31.823 -0.034 0.000 1.015 77 V HN 0.502 nan 8.190 nan 0.000 0.477 78 L N 5.131 126.266 121.223 -0.147 0.000 2.385 78 L HA 0.385 4.724 4.340 -0.000 0.000 0.285 78 L C 1.027 177.733 176.870 -0.273 0.000 1.125 78 L CA -0.008 54.707 54.840 -0.209 0.000 0.890 78 L CB 0.386 42.280 42.059 -0.276 0.000 1.251 78 L HN 0.736 nan 8.230 nan 0.000 0.445 79 A N 2.050 124.751 122.820 -0.198 0.000 2.708 79 A HA 0.309 4.629 4.320 -0.000 0.000 0.293 79 A C 0.832 178.388 177.584 -0.046 0.000 1.303 79 A CA -0.375 51.570 52.037 -0.153 0.000 0.949 79 A CB -0.283 18.553 19.000 -0.273 0.000 1.121 79 A HN 0.635 nan 8.150 nan 0.000 0.542 80 T N -2.618 111.932 114.554 -0.006 0.000 2.849 80 T HA 0.566 4.916 4.350 -0.000 0.000 0.276 80 T C -2.883 171.662 174.700 -0.258 0.000 0.971 80 T CA -2.181 59.864 62.100 -0.093 0.000 0.949 80 T CB 0.298 69.124 68.868 -0.070 0.000 1.093 80 T HN 0.023 nan 8.240 nan 0.000 0.545 81 P HA 0.113 nan 4.420 nan 0.000 0.264 81 P C 0.652 177.509 177.300 -0.738 0.000 1.179 81 P CA 0.136 62.391 63.100 -1.408 0.000 0.763 81 P CB 0.255 30.987 31.700 -1.614 0.000 0.806 82 S N 2.555 117.868 115.700 -0.645 0.000 2.370 82 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 82 S C 2.173 176.476 174.600 -0.496 0.000 1.033 82 S CA 1.703 59.465 58.200 -0.731 0.000 1.011 82 S CB -1.001 62.080 63.200 -0.198 0.000 0.852 82 S HN 0.757 nan 8.310 nan 0.000 0.457 83 G N 1.144 109.936 108.800 -0.013 0.000 2.498 83 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.219 83 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.219 83 G C 1.186 176.255 174.900 0.283 0.000 1.119 83 G CA 0.414 45.633 45.100 0.198 0.000 0.766 83 G HN 0.455 nan 8.290 nan 0.000 0.552 84 L N -0.775 120.571 121.223 0.204 0.000 2.341 84 L HA 0.096 4.436 4.340 -0.000 0.000 0.214 84 L C 2.406 179.413 176.870 0.229 0.000 1.115 84 L CA 0.235 55.247 54.840 0.286 0.000 0.820 84 L CB -0.474 41.673 42.059 0.146 0.000 0.944 84 L HN 0.335 nan 8.230 nan 0.000 0.452 85 H N 0.420 119.508 119.070 0.030 0.000 2.325 85 H HA -0.189 4.367 4.556 -0.000 0.000 0.293 85 H C -0.544 174.740 175.328 -0.073 0.000 1.106 85 H CA 1.485 57.520 56.048 -0.021 0.000 1.247 85 H CB -1.115 28.628 29.762 -0.031 0.000 1.359 85 H HN 0.340 nan 8.280 nan 0.000 0.488 86 P HA -0.177 nan 4.420 nan 0.000 0.216 86 P C 0.731 177.858 177.300 -0.288 0.000 1.153 86 P CA 1.362 64.282 63.100 -0.301 0.000 0.844 86 P CB -0.287 31.027 31.700 -0.643 0.000 0.787 87 W N 0.162 121.499 121.300 0.062 0.000 2.407 87 W HA -0.026 4.634 4.660 -0.000 0.000 0.305 87 W C 2.700 179.239 176.519 0.033 0.000 1.196 87 W CA 0.344 57.715 57.345 0.045 0.000 1.311 87 W CB -1.151 28.345 29.460 0.060 0.000 1.135 87 W HN -0.044 nan 8.180 nan 0.000 0.514 88 Q N 0.670 120.623 119.800 0.254 0.000 2.029 88 Q HA -0.276 4.064 4.340 -0.000 0.000 0.209 88 Q C 2.481 178.526 176.000 0.075 0.000 0.999 88 Q CA 2.135 58.017 55.803 0.132 0.000 0.857 88 Q CB -0.938 27.861 28.738 0.102 0.000 0.926 88 Q HN 0.342 nan 8.270 nan 0.000 0.415 89 A N 0.915 123.762 122.820 0.044 0.000 1.948 89 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 89 A C 2.053 179.649 177.584 0.019 0.000 1.177 89 A CA 1.452 53.499 52.037 0.016 0.000 0.636 89 A CB -0.775 18.219 19.000 -0.011 0.000 0.815 89 A HN 0.363 nan 8.150 nan 0.000 0.449 90 I N -0.921 119.665 120.570 0.026 0.000 2.315 90 I HA -0.222 3.947 4.170 -0.000 0.000 0.248 90 I C 2.552 178.701 176.117 0.053 0.000 1.117 90 I CA 1.391 62.713 61.300 0.037 0.000 1.404 90 I CB -0.435 37.607 38.000 0.070 0.000 1.071 90 I HN 0.466 nan 8.210 nan 0.000 0.419 91 E N 0.561 120.802 120.200 0.070 0.000 2.028 91 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 91 E C 2.372 178.982 176.600 0.016 0.000 0.984 91 E CA 1.224 57.653 56.400 0.047 0.000 0.800 91 E CB 0.025 29.756 29.700 0.052 0.000 0.758 91 E HN 0.230 nan 8.360 nan 0.000 0.448 92 V N 1.800 121.721 119.914 0.011 0.000 2.317 92 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 92 V C 2.393 178.484 176.094 -0.006 0.000 1.065 92 V CA 1.999 64.295 62.300 -0.006 0.000 1.049 92 V CB -0.951 30.872 31.823 0.001 0.000 0.651 92 V HN 0.325 nan 8.190 nan 0.000 0.450 93 A N -0.583 122.242 122.820 0.008 0.000 1.859 93 A HA -0.351 3.969 4.320 -0.000 0.000 0.217 93 A C 2.167 179.749 177.584 -0.003 0.000 1.198 93 A CA 2.329 54.370 52.037 0.007 0.000 0.629 93 A CB -0.705 18.302 19.000 0.012 0.000 0.830 93 A HN 0.621 nan 8.150 nan 0.000 0.446 94 Q N -0.880 118.921 119.800 0.002 0.000 2.234 94 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 94 Q C 2.016 178.008 176.000 -0.013 0.000 0.980 94 Q CA 1.188 56.990 55.803 -0.001 0.000 0.869 94 Q CB -0.372 28.372 28.738 0.009 0.000 0.912 94 Q HN 0.701 nan 8.270 nan 0.000 0.436 95 A N -0.151 122.656 122.820 -0.021 0.000 2.238 95 A HA 0.283 4.603 4.320 -0.000 0.000 0.208 95 A C 1.444 178.998 177.584 -0.049 0.000 1.177 95 A CA 0.710 52.726 52.037 -0.036 0.000 0.804 95 A CB -0.287 18.685 19.000 -0.046 0.000 0.823 95 A HN 0.443 nan 8.150 nan 0.000 0.482 96 G N -0.639 108.132 108.800 -0.049 0.000 2.136 96 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.242 96 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.242 96 G C 0.118 174.934 174.900 -0.139 0.000 0.989 96 G CA 0.224 45.281 45.100 -0.071 0.000 0.682 96 G HN 0.602 nan 8.290 nan 0.000 0.522 97 R N -0.141 120.278 120.500 -0.135 0.000 2.828 97 R HA 0.550 4.890 4.340 -0.000 0.000 0.264 97 R C -0.091 176.114 176.300 -0.158 0.000 1.022 97 R CA -0.968 54.993 56.100 -0.232 0.000 1.021 97 R CB 0.725 30.941 30.300 -0.141 0.000 1.163 97 R HN 0.356 nan 8.270 nan 0.000 0.494 98 H N 0.116 119.210 119.070 0.039 0.000 2.679 98 H HA 0.224 4.780 4.556 -0.000 0.000 0.369 98 H C 0.048 175.438 175.328 0.104 0.000 1.178 98 H CA -0.173 55.930 56.048 0.092 0.000 1.419 98 H CB 0.712 30.566 29.762 0.154 0.000 1.458 98 H HN 0.116 nan 8.280 nan 0.000 0.605 99 V N 2.131 122.211 119.914 0.276 0.000 2.555 99 V HA 0.229 4.349 4.120 -0.000 0.000 0.302 99 V C 0.064 176.317 176.094 0.264 0.000 1.038 99 V CA -0.820 61.595 62.300 0.192 0.000 0.887 99 V CB 2.185 34.074 31.823 0.111 0.000 0.991 99 V HN 0.454 nan 8.190 nan 0.000 0.434 100 V N 3.280 123.301 119.914 0.180 0.000 2.340 100 V HA 0.343 4.463 4.120 -0.000 0.000 0.277 100 V C 0.183 176.294 176.094 0.028 0.000 1.017 100 V CA -0.149 62.251 62.300 0.166 0.000 0.820 100 V CB 1.603 33.498 31.823 0.121 0.000 1.028 100 V HN 0.907 nan 8.190 nan 0.000 0.436 101 S N 4.237 119.929 115.700 -0.014 0.000 2.475 101 S HA 0.366 4.836 4.470 -0.000 0.000 0.281 101 S C 0.188 174.662 174.600 -0.210 0.000 1.198 101 S CA -0.533 57.547 58.200 -0.200 0.000 1.063 101 S CB 0.691 63.799 63.200 -0.153 0.000 0.972 101 S HN 0.693 nan 8.310 nan 0.000 0.486 102 E N 2.341 122.345 120.200 -0.325 0.000 2.442 102 E HA 0.052 4.402 4.350 -0.000 0.000 0.260 102 E C 0.023 176.640 176.600 0.028 0.000 1.148 102 E CA 0.083 56.429 56.400 -0.089 0.000 0.976 102 E CB 0.375 30.093 29.700 0.030 0.000 0.967 102 E HN 0.671 nan 8.360 nan 0.000 0.454 103 K N 1.331 121.775 120.400 0.072 0.000 2.098 103 K HA 0.400 4.720 4.320 -0.000 0.000 0.257 103 K C -2.450 174.249 176.600 0.165 0.000 0.999 103 K CA -1.860 54.467 56.287 0.066 0.000 0.924 103 K CB -0.471 31.959 32.500 -0.116 0.000 1.028 103 K HN 0.089 nan 8.250 nan 0.000 0.466 104 P HA 0.047 nan 4.420 nan 0.000 0.274 104 P C 0.589 178.004 177.300 0.191 0.000 1.246 104 P CA -0.508 62.646 63.100 0.090 0.000 0.795 104 P CB 0.661 32.404 31.700 0.071 0.000 1.006 105 M N -0.180 119.501 119.600 0.135 0.000 2.279 105 M HA 0.132 4.612 4.480 -0.000 0.000 0.264 105 M C 0.460 176.843 176.300 0.138 0.000 1.062 105 M CA 1.479 56.875 55.300 0.161 0.000 1.099 105 M CB -0.306 32.323 32.600 0.048 0.000 1.394 105 M HN 0.264 nan 8.290 nan 0.000 0.426 106 A N 0.258 123.113 122.820 0.058 0.000 2.602 106 A HA 0.546 4.866 4.320 -0.000 0.000 0.290 106 A C 0.470 178.069 177.584 0.024 0.000 1.114 106 A CA -0.099 51.932 52.037 -0.009 0.000 0.683 106 A CB 0.699 19.657 19.000 -0.070 0.000 1.281 106 A HN 0.356 nan 8.150 nan 0.000 0.416 107 T N -1.801 112.769 114.554 0.026 0.000 3.044 107 T HA 0.307 4.657 4.350 -0.000 0.000 0.250 107 T C 0.575 175.335 174.700 0.100 0.000 1.081 107 T CA 0.294 62.452 62.100 0.098 0.000 1.040 107 T CB -0.189 68.759 68.868 0.133 0.000 0.962 107 T HN 0.613 nan 8.240 nan 0.000 0.506 108 R N -0.488 120.041 120.500 0.048 0.000 2.750 108 R HA 0.382 4.721 4.340 -0.000 0.000 0.281 108 R C 0.325 176.681 176.300 0.093 0.000 0.972 108 R CA -0.991 55.153 56.100 0.074 0.000 0.912 108 R CB 1.519 31.842 30.300 0.038 0.000 1.187 108 R HN 0.238 nan 8.270 nan 0.000 0.464 109 W N 3.783 125.052 121.300 -0.052 0.000 2.355 109 W HA -0.191 4.469 4.660 -0.000 0.000 0.309 109 W C 0.691 177.168 176.519 -0.069 0.000 1.206 109 W CA 1.691 58.999 57.345 -0.062 0.000 1.284 109 W CB 0.285 29.709 29.460 -0.060 0.000 1.145 109 W HN 0.701 nan 8.180 nan 0.000 0.502 110 E N 0.383 120.488 120.200 -0.157 0.000 2.085 110 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 110 E C 1.543 177.948 176.600 -0.326 0.000 0.994 110 E CA 1.753 57.973 56.400 -0.300 0.000 0.801 110 E CB -0.538 29.094 29.700 -0.113 0.000 0.743 110 E HN 0.317 nan 8.360 nan 0.000 0.453 111 D N 0.332 120.567 120.400 -0.274 0.000 2.144 111 D HA -0.094 4.545 4.640 -0.000 0.000 0.200 111 D C 2.038 178.112 176.300 -0.377 0.000 0.978 111 D CA 1.235 54.996 54.000 -0.399 0.000 0.833 111 D CB -0.606 39.902 40.800 -0.488 0.000 0.961 111 D HN 0.280 nan 8.370 nan 0.000 0.470 112 G N 1.310 109.913 108.800 -0.328 0.000 2.421 112 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 112 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 112 G C 1.605 176.281 174.900 -0.373 0.000 1.171 112 G CA 0.731 45.653 45.100 -0.297 0.000 0.775 112 G HN 0.247 nan 8.290 nan 0.000 0.543 113 K N 0.117 120.174 120.400 -0.572 0.000 2.015 113 K HA -0.137 4.183 4.320 -0.000 0.000 0.216 113 K C 2.708 179.125 176.600 -0.305 0.000 1.052 113 K CA 1.411 57.403 56.287 -0.492 0.000 0.937 113 K CB -0.252 31.874 32.500 -0.623 0.000 0.719 113 K HN 0.142 nan 8.250 nan 0.000 0.446 114 R N 0.555 120.884 120.500 -0.285 0.000 2.096 114 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 114 R C 2.467 178.660 176.300 -0.178 0.000 1.139 114 R CA 1.940 57.917 56.100 -0.203 0.000 0.952 114 R CB -0.355 29.820 30.300 -0.208 0.000 0.854 114 R HN 0.315 nan 8.270 nan 0.000 0.436 115 M N 0.490 119.956 119.600 -0.223 0.000 2.082 115 M HA -0.196 4.284 4.480 -0.000 0.000 0.258 115 M C 1.952 178.178 176.300 -0.124 0.000 1.069 115 M CA 1.775 56.971 55.300 -0.173 0.000 1.102 115 M CB 0.019 32.500 32.600 -0.199 0.000 1.336 115 M HN 0.019 nan 8.290 nan 0.000 0.404 116 V N 0.471 120.301 119.914 -0.141 0.000 2.427 116 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 116 V C 2.450 178.489 176.094 -0.091 0.000 1.051 116 V CA 1.684 63.919 62.300 -0.109 0.000 1.048 116 V CB -0.821 30.930 31.823 -0.120 0.000 0.666 116 V HN 0.485 nan 8.190 nan 0.000 0.456 117 K N 0.083 120.421 120.400 -0.104 0.000 2.097 117 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 117 K C 2.227 178.794 176.600 -0.054 0.000 1.050 117 K CA 1.346 57.587 56.287 -0.076 0.000 0.938 117 K CB -0.206 32.244 32.500 -0.083 0.000 0.718 117 K HN 0.444 nan 8.250 nan 0.000 0.442 118 A N 0.828 123.615 122.820 -0.055 0.000 1.877 118 A HA -0.183 4.136 4.320 -0.000 0.000 0.216 118 A C 2.496 180.068 177.584 -0.020 0.000 1.186 118 A CA 1.680 53.698 52.037 -0.031 0.000 0.620 118 A CB -0.935 18.050 19.000 -0.026 0.000 0.822 118 A HN 0.483 nan 8.150 nan 0.000 0.443 119 C N -0.587 118.698 119.300 -0.024 0.000 2.425 119 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 119 C C 2.305 177.289 174.990 -0.010 0.000 1.280 119 C CA 0.675 59.689 59.018 -0.007 0.000 1.744 119 C CB -1.268 26.469 27.740 -0.005 0.000 1.989 119 C HN 0.591 nan 8.230 nan 0.000 0.491 120 D N 0.920 121.304 120.400 -0.027 0.000 2.242 120 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 120 D C 1.908 178.200 176.300 -0.013 0.000 1.005 120 D CA 1.695 55.680 54.000 -0.025 0.000 0.856 120 D CB -0.605 40.175 40.800 -0.034 0.000 1.001 120 D HN 0.442 nan 8.370 nan 0.000 0.452 121 E N 0.199 120.391 120.200 -0.014 0.000 2.086 121 E HA -0.215 4.135 4.350 -0.000 0.000 0.205 121 E C 1.916 178.516 176.600 -0.000 0.000 1.027 121 E CA 1.764 58.160 56.400 -0.007 0.000 0.830 121 E CB -0.471 29.224 29.700 -0.008 0.000 0.751 121 E HN 0.311 nan 8.360 nan 0.000 0.456 122 A N -0.315 122.507 122.820 0.003 0.000 2.131 122 A HA -0.005 4.315 4.320 -0.000 0.000 0.220 122 A C 1.818 179.413 177.584 0.019 0.000 1.158 122 A CA 1.324 53.367 52.037 0.009 0.000 0.665 122 A CB -1.029 17.979 19.000 0.012 0.000 0.795 122 A HN 0.458 nan 8.150 nan 0.000 0.460 123 G N -1.438 107.374 108.800 0.021 0.000 2.305 123 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.287 123 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.287 123 G C 0.095 175.044 174.900 0.081 0.000 1.036 123 G CA 0.469 45.589 45.100 0.033 0.000 0.887 123 G HN 0.861 nan 8.290 nan 0.000 0.505 124 V N -0.930 119.044 119.914 0.101 0.000 2.994 124 V HA 0.740 4.860 4.120 -0.000 0.000 0.318 124 V C 0.647 176.844 176.094 0.173 0.000 1.085 124 V CA -1.280 61.170 62.300 0.250 0.000 0.998 124 V CB 1.923 33.861 31.823 0.191 0.000 1.063 124 V HN 0.303 nan 8.190 nan 0.000 0.447 125 R N 1.873 122.511 120.500 0.231 0.000 2.221 125 R HA 0.544 4.884 4.340 -0.000 0.000 0.327 125 R C -1.039 175.267 176.300 0.010 0.000 1.033 125 R CA -0.393 55.641 56.100 -0.109 0.000 0.887 125 R CB 0.676 30.782 30.300 -0.322 0.000 1.057 125 R HN 0.496 nan 8.270 nan 0.000 0.455 126 L N 5.674 126.810 121.223 -0.144 0.000 2.294 126 L HA 0.538 4.878 4.340 -0.000 0.000 0.283 126 L C -1.567 175.215 176.870 -0.146 0.000 1.015 126 L CA -0.132 54.686 54.840 -0.037 0.000 0.831 126 L CB 0.386 42.424 42.059 -0.035 0.000 1.217 126 L HN 0.486 nan 8.230 nan 0.000 0.420 127 F N 4.300 124.265 119.950 0.026 0.000 2.443 127 F HA 0.649 5.176 4.527 -0.000 0.000 0.335 127 F C 0.098 175.927 175.800 0.048 0.000 1.104 127 F CA -0.724 57.310 58.000 0.056 0.000 1.013 127 F CB 1.967 41.028 39.000 0.100 0.000 1.136 127 F HN 0.133 nan 8.300 nan 0.000 0.470 128 V N 3.581 123.612 119.914 0.195 0.000 2.513 128 V HA 0.292 4.412 4.120 -0.000 0.000 0.299 128 V C -0.335 175.743 176.094 -0.026 0.000 1.035 128 V CA -1.104 61.237 62.300 0.068 0.000 0.889 128 V CB 1.694 33.522 31.823 0.009 0.000 0.988 128 V HN 0.459 nan 8.190 nan 0.000 0.440 129 V N 4.586 124.351 119.914 -0.248 0.000 2.409 129 V HA 0.190 4.310 4.120 -0.000 0.000 0.270 129 V C 0.245 176.039 176.094 -0.500 0.000 1.019 129 V CA 0.100 61.974 62.300 -0.711 0.000 1.066 129 V CB -0.009 31.507 31.823 -0.511 0.000 1.021 129 V HN 0.786 nan 8.190 nan 0.000 0.476 130 K N 4.141 124.220 120.400 -0.536 0.000 2.687 130 K HA 0.249 4.569 4.320 -0.000 0.000 0.197 130 K C 1.059 177.510 176.600 -0.248 0.000 1.049 130 K CA -0.344 55.780 56.287 -0.273 0.000 1.030 130 K CB 1.190 33.561 32.500 -0.215 0.000 1.261 130 K HN 0.655 nan 8.250 nan 0.000 0.565 131 Q N 0.586 120.218 119.800 -0.280 0.000 2.245 131 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 131 Q C 0.275 176.198 176.000 -0.127 0.000 0.955 131 Q CA 1.328 57.007 55.803 -0.207 0.000 0.870 131 Q CB 0.019 28.547 28.738 -0.351 0.000 0.945 131 Q HN 0.251 nan 8.270 nan 0.000 0.461 132 N N 1.620 120.230 118.700 -0.150 0.000 2.272 132 N HA -0.098 4.641 4.740 -0.000 0.000 0.185 132 N C 1.603 177.051 175.510 -0.104 0.000 1.014 132 N CA 0.955 53.932 53.050 -0.122 0.000 0.870 132 N CB -0.295 38.085 38.487 -0.179 0.000 0.975 132 N HN 0.341 nan 8.380 nan 0.000 0.433 133 R N 0.258 120.617 120.500 -0.235 0.000 2.159 133 R HA 0.010 4.350 4.340 -0.000 0.000 0.237 133 R C 1.469 177.719 176.300 -0.083 0.000 1.131 133 R CA 0.740 56.578 56.100 -0.438 0.000 0.982 133 R CB 0.007 29.852 30.300 -0.758 0.000 0.868 133 R HN 0.215 nan 8.270 nan 0.000 0.453 134 R N 0.489 120.979 120.500 -0.018 0.000 2.200 134 R HA 0.068 4.408 4.340 -0.000 0.000 0.208 134 R C 0.167 176.517 176.300 0.084 0.000 1.033 134 R CA -0.001 56.133 56.100 0.058 0.000 1.000 134 R CB -0.441 29.895 30.300 0.059 0.000 0.906 134 R HN 0.169 nan 8.270 nan 0.000 0.462 135 N N 1.008 119.752 118.700 0.073 0.000 2.237 135 N HA -0.132 4.608 4.740 -0.000 0.000 0.245 135 N C 0.933 176.510 175.510 0.111 0.000 1.239 135 N CA 0.644 53.748 53.050 0.089 0.000 0.842 135 N CB 0.499 39.044 38.487 0.098 0.000 1.089 135 N HN 0.107 nan 8.380 nan 0.000 0.454 136 A N 1.648 124.522 122.820 0.090 0.000 1.930 136 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 136 A C 2.075 179.710 177.584 0.085 0.000 1.176 136 A CA 1.774 53.861 52.037 0.083 0.000 0.632 136 A CB -1.039 17.997 19.000 0.061 0.000 0.819 136 A HN 0.810 nan 8.150 nan 0.000 0.445 137 T N -0.445 114.159 114.554 0.085 0.000 2.635 137 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 137 T C 1.742 176.535 174.700 0.155 0.000 1.040 137 T CA 1.733 63.889 62.100 0.092 0.000 1.156 137 T CB -0.664 68.264 68.868 0.100 0.000 0.863 137 T HN 0.291 nan 8.240 nan 0.000 0.430 138 L N 0.369 121.707 121.223 0.192 0.000 2.313 138 L HA 0.048 4.388 4.340 -0.000 0.000 0.214 138 L C 3.201 180.226 176.870 0.257 0.000 1.119 138 L CA 0.539 55.532 54.840 0.254 0.000 0.809 138 L CB -0.531 41.734 42.059 0.343 0.000 0.933 138 L HN 0.185 nan 8.230 nan 0.000 0.449 139 Q N 0.280 120.222 119.800 0.237 0.000 2.119 139 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 139 Q C 2.380 178.470 176.000 0.150 0.000 0.972 139 Q CA 1.362 57.288 55.803 0.205 0.000 0.847 139 Q CB -0.179 28.661 28.738 0.170 0.000 0.903 139 Q HN 0.539 nan 8.270 nan 0.000 0.433 140 L N -0.273 121.042 121.223 0.153 0.000 1.994 140 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 140 L C 2.465 179.545 176.870 0.350 0.000 1.071 140 L CA 1.074 56.031 54.840 0.195 0.000 0.745 140 L CB -0.822 41.277 42.059 0.067 0.000 0.892 140 L HN 0.037 nan 8.230 nan 0.000 0.431 141 V N 0.224 120.358 119.914 0.367 0.000 2.287 141 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 141 V C 2.564 178.736 176.094 0.130 0.000 1.053 141 V CA 2.106 64.614 62.300 0.348 0.000 1.027 141 V CB -0.617 31.367 31.823 0.269 0.000 0.646 141 V HN 0.409 nan 8.190 nan 0.000 0.447 142 K N 0.976 121.374 120.400 -0.003 0.000 2.063 142 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 142 K C 2.027 178.572 176.600 -0.093 0.000 1.048 142 K CA 1.653 57.828 56.287 -0.187 0.000 0.928 142 K CB -0.334 31.961 32.500 -0.342 0.000 0.713 142 K HN 0.424 nan 8.250 nan 0.000 0.442 143 K N -0.123 120.270 120.400 -0.011 0.000 2.097 143 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 143 K C 2.175 178.724 176.600 -0.084 0.000 1.050 143 K CA 1.111 57.377 56.287 -0.034 0.000 0.938 143 K CB -0.207 32.285 32.500 -0.013 0.000 0.718 143 K HN 0.245 nan 8.250 nan 0.000 0.442 144 A N 1.902 124.683 122.820 -0.064 0.000 1.898 144 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 144 A C 2.184 179.762 177.584 -0.010 0.000 1.181 144 A CA 1.056 52.985 52.037 -0.180 0.000 0.620 144 A CB -0.548 18.256 19.000 -0.325 0.000 0.819 144 A HN 0.138 nan 8.150 nan 0.000 0.442 145 I N -0.349 120.271 120.570 0.084 0.000 2.099 145 I HA -0.311 3.859 4.170 -0.000 0.000 0.239 145 I C 2.545 178.628 176.117 -0.057 0.000 1.066 145 I CA 1.917 63.227 61.300 0.016 0.000 1.324 145 I CB -0.521 37.379 38.000 -0.166 0.000 1.037 145 I HN 0.420 nan 8.210 nan 0.000 0.401 146 E N 0.385 120.532 120.200 -0.088 0.000 2.118 146 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 146 E C 2.059 178.620 176.600 -0.064 0.000 0.992 146 E CA 1.207 57.559 56.400 -0.080 0.000 0.804 146 E CB -0.139 29.518 29.700 -0.072 0.000 0.741 146 E HN 0.578 nan 8.360 nan 0.000 0.458 147 Q N -0.751 119.003 119.800 -0.077 0.000 2.515 147 Q HA 0.024 4.364 4.340 -0.000 0.000 0.212 147 Q C 0.976 176.932 176.000 -0.074 0.000 0.970 147 Q CA 0.485 56.241 55.803 -0.078 0.000 0.941 147 Q CB 0.487 29.154 28.738 -0.119 0.000 0.998 147 Q HN 0.413 nan 8.270 nan 0.000 0.518 148 G N 1.227 109.992 108.800 -0.060 0.000 2.143 148 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.248 148 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.248 148 G C 0.674 175.550 174.900 -0.040 0.000 0.991 148 G CA 0.342 45.414 45.100 -0.046 0.000 0.689 148 G HN 0.356 nan 8.290 nan 0.000 0.522 149 R N -1.110 119.345 120.500 -0.074 0.000 2.235 149 R HA 0.199 4.539 4.340 -0.000 0.000 0.213 149 R C 1.809 178.092 176.300 -0.028 0.000 1.059 149 R CA 0.964 56.969 56.100 -0.159 0.000 0.997 149 R CB -0.173 29.803 30.300 -0.540 0.000 0.884 149 R HN 0.461 nan 8.270 nan 0.000 0.462 150 F N 0.348 120.290 119.950 -0.013 0.000 2.615 150 F HA 0.143 4.670 4.527 -0.000 0.000 0.297 150 F C 1.825 177.528 175.800 -0.163 0.000 1.124 150 F CA 0.770 58.736 58.000 -0.058 0.000 1.451 150 F CB 0.096 39.004 39.000 -0.152 0.000 1.103 150 F HN 0.172 nan 8.300 nan 0.000 0.569 151 G N 0.565 109.373 108.800 0.013 0.000 2.539 151 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.256 151 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.256 151 G C -0.194 174.597 174.900 -0.181 0.000 1.233 151 G CA -0.258 44.792 45.100 -0.083 0.000 0.936 151 G HN 0.360 nan 8.290 nan 0.000 0.571 152 R N 0.189 120.523 120.500 -0.277 0.000 2.489 152 R HA 0.494 4.833 4.340 -0.000 0.000 0.287 152 R C 0.663 176.558 176.300 -0.675 0.000 1.053 152 R CA -0.063 55.793 56.100 -0.407 0.000 1.036 152 R CB -0.086 30.042 30.300 -0.287 0.000 0.966 152 R HN 0.456 nan 8.270 nan 0.000 0.432 153 I N 5.890 126.112 120.570 -0.580 0.000 2.428 153 I HA 0.075 4.245 4.170 -0.000 0.000 0.289 153 I C -0.031 175.871 176.117 -0.359 0.000 1.019 153 I CA -0.124 60.848 61.300 -0.546 0.000 1.351 153 I CB 0.839 38.501 38.000 -0.563 0.000 1.412 153 I HN 0.786 nan 8.210 nan 0.000 0.513 154 Y N 4.082 124.316 120.300 -0.111 0.000 2.664 154 Y HA 0.342 4.892 4.550 -0.000 0.000 0.278 154 Y C 0.395 176.276 175.900 -0.032 0.000 1.130 154 Y CA -0.432 57.642 58.100 -0.044 0.000 1.260 154 Y CB 0.196 38.643 38.460 -0.022 0.000 1.369 154 Y HN 0.486 nan 8.280 nan 0.000 0.499 155 M N 0.184 119.840 119.600 0.094 0.000 2.378 155 M HA 0.706 5.186 4.480 -0.000 0.000 0.289 155 M C -2.291 173.998 176.300 -0.018 0.000 1.136 155 M CA -0.755 54.586 55.300 0.069 0.000 0.917 155 M CB 2.153 34.811 32.600 0.097 0.000 1.669 155 M HN -0.205 nan 8.290 nan 0.000 0.461 156 V N 3.524 123.443 119.914 0.009 0.000 2.612 156 V HA 0.723 4.843 4.120 -0.000 0.000 0.301 156 V C -0.922 175.241 176.094 0.115 0.000 1.059 156 V CA -0.474 61.814 62.300 -0.020 0.000 0.886 156 V CB 2.148 33.856 31.823 -0.191 0.000 1.007 156 V HN 0.917 nan 8.190 nan 0.000 0.426 157 T N 4.000 118.608 114.554 0.089 0.000 2.881 157 T HA 0.661 5.011 4.350 -0.000 0.000 0.290 157 T C -0.694 174.053 174.700 0.079 0.000 1.000 157 T CA -0.502 61.660 62.100 0.104 0.000 0.978 157 T CB 1.957 70.875 68.868 0.083 0.000 0.997 157 T HN 0.324 nan 8.240 nan 0.000 0.443 158 V N 4.371 124.331 119.914 0.076 0.000 2.540 158 V HA 0.569 4.689 4.120 -0.000 0.000 0.302 158 V C -0.669 175.351 176.094 -0.123 0.000 1.035 158 V CA -0.944 61.372 62.300 0.026 0.000 0.873 158 V CB 1.895 33.787 31.823 0.114 0.000 0.992 158 V HN 0.787 nan 8.190 nan 0.000 0.428 159 N N 2.903 121.415 118.700 -0.312 0.000 2.238 159 N HA 0.667 5.407 4.740 -0.000 0.000 0.302 159 N C -1.180 173.799 175.510 -0.884 0.000 1.072 159 N CA -0.400 52.209 53.050 -0.736 0.000 0.792 159 N CB 2.583 40.371 38.487 -1.165 0.000 1.425 159 N HN 0.337 nan 8.380 nan 0.000 0.478 160 V N 2.705 122.031 119.914 -0.980 0.000 2.443 160 V HA 0.350 4.470 4.120 -0.000 0.000 0.272 160 V C -1.222 174.538 176.094 -0.557 0.000 1.002 160 V CA -0.565 61.133 62.300 -1.004 0.000 0.840 160 V CB 0.003 31.096 31.823 -1.217 0.000 1.042 160 V HN 0.431 nan 8.190 nan 0.000 0.446 161 F N 3.362 123.142 119.950 -0.282 0.000 2.300 161 F HA 0.612 5.139 4.527 -0.000 0.000 0.364 161 F C -0.183 175.740 175.800 0.205 0.000 1.090 161 F CA -1.377 56.596 58.000 -0.045 0.000 1.200 161 F CB 0.377 39.382 39.000 0.009 0.000 1.493 161 F HN 0.352 nan 8.300 nan 0.000 0.518 162 W N 0.369 121.717 121.300 0.080 0.000 2.869 162 W HA 0.667 5.326 4.660 -0.000 0.000 0.345 162 W C -0.428 176.083 176.519 -0.014 0.000 1.191 162 W CA -1.400 55.946 57.345 0.002 0.000 1.104 162 W CB 1.140 30.569 29.460 -0.052 0.000 1.471 162 W HN -0.082 nan 8.180 nan 0.000 0.612 163 T N 3.205 117.860 114.554 0.168 0.000 2.881 163 T HA 0.501 4.851 4.350 -0.000 0.000 0.291 163 T C -0.549 174.112 174.700 -0.066 0.000 0.990 163 T CA -0.807 61.318 62.100 0.042 0.000 0.976 163 T CB 1.371 70.234 68.868 -0.009 0.000 0.970 163 T HN -0.008 nan 8.240 nan 0.000 0.438 164 R N 3.645 124.101 120.500 -0.072 0.000 2.467 164 R HA 0.381 4.721 4.340 -0.000 0.000 0.299 164 R C -2.862 173.441 176.300 0.005 0.000 1.120 164 R CA -2.231 53.715 56.100 -0.256 0.000 0.940 164 R CB 1.498 31.471 30.300 -0.545 0.000 1.161 164 R HN 0.430 nan 8.270 nan 0.000 0.506 165 P HA 0.049 nan 4.420 nan 0.000 0.272 165 P C 0.518 177.950 177.300 0.220 0.000 1.240 165 P CA -0.294 62.875 63.100 0.115 0.000 0.791 165 P CB 1.046 32.787 31.700 0.069 0.000 0.978 166 Q N 0.999 120.925 119.800 0.210 0.000 2.152 166 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 166 Q C 2.104 178.220 176.000 0.193 0.000 0.985 166 Q CA 2.273 58.219 55.803 0.239 0.000 0.863 166 Q CB -0.873 27.939 28.738 0.124 0.000 0.904 166 Q HN 0.601 nan 8.270 nan 0.000 0.422 167 E N -1.490 118.780 120.200 0.117 0.000 2.118 167 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 167 E C 1.783 178.406 176.600 0.038 0.000 0.992 167 E CA 1.281 57.718 56.400 0.061 0.000 0.804 167 E CB -0.384 29.342 29.700 0.043 0.000 0.741 167 E HN 0.630 nan 8.360 nan 0.000 0.458 168 Y N -0.284 119.961 120.300 -0.092 0.000 2.128 168 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 168 Y C 1.606 177.343 175.900 -0.272 0.000 1.154 168 Y CA 2.023 59.990 58.100 -0.221 0.000 1.149 168 Y CB -0.380 37.866 38.460 -0.356 0.000 0.976 168 Y HN 0.110 nan 8.280 nan 0.000 0.505 169 Y N 0.494 120.754 120.300 -0.067 0.000 2.263 169 Y HA -0.165 4.385 4.550 -0.000 0.000 0.292 169 Y C 2.163 177.918 175.900 -0.242 0.000 1.130 169 Y CA 1.532 59.508 58.100 -0.206 0.000 1.179 169 Y CB -0.536 37.913 38.460 -0.018 0.000 0.998 169 Y HN 0.166 nan 8.280 nan 0.000 0.532 170 D N -0.359 120.037 120.400 -0.006 0.000 2.310 170 D HA -0.080 4.560 4.640 -0.000 0.000 0.212 170 D C 2.103 178.344 176.300 -0.098 0.000 0.965 170 D CA 0.978 54.954 54.000 -0.040 0.000 0.879 170 D CB -0.271 40.528 40.800 -0.002 0.000 0.921 170 D HN 0.347 nan 8.370 nan 0.000 0.510 171 A N 0.135 122.850 122.820 -0.174 0.000 2.015 171 A HA 0.284 4.604 4.320 -0.000 0.000 0.219 171 A C 1.149 178.641 177.584 -0.154 0.000 1.163 171 A CA 1.250 53.188 52.037 -0.165 0.000 0.646 171 A CB 0.122 18.991 19.000 -0.218 0.000 0.806 171 A HN 0.214 nan 8.150 nan 0.000 0.448 172 A N -1.962 120.721 122.820 -0.228 0.000 2.488 172 A HA 0.618 4.937 4.320 -0.000 0.000 0.298 172 A C 0.666 178.133 177.584 -0.195 0.000 1.044 172 A CA -0.536 51.404 52.037 -0.161 0.000 0.693 172 A CB 0.730 19.669 19.000 -0.103 0.000 1.272 172 A HN 0.214 nan 8.150 nan 0.000 0.402 173 R N 1.286 121.761 120.500 -0.042 0.000 2.112 173 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 173 R C 1.750 178.067 176.300 0.029 0.000 1.137 173 R CA 2.651 58.754 56.100 0.005 0.000 0.944 173 R CB -0.226 30.104 30.300 0.050 0.000 0.857 173 R HN 0.956 nan 8.270 nan 0.000 0.435 174 W N 1.922 123.212 121.300 -0.017 0.000 2.611 174 W HA 0.013 4.673 4.660 -0.000 0.000 0.251 174 W C -0.182 176.433 176.519 0.161 0.000 1.265 174 W CA -0.181 57.199 57.345 0.057 0.000 1.295 174 W CB -0.364 29.065 29.460 -0.051 0.000 1.129 174 W HN -0.086 nan 8.180 nan 0.000 0.630 175 R N 0.636 120.762 120.500 -0.623 0.000 2.490 175 R HA 0.308 4.648 4.340 -0.000 0.000 0.280 175 R C 1.369 177.587 176.300 -0.136 0.000 1.077 175 R CA 0.728 56.422 56.100 -0.677 0.000 1.065 175 R CB 0.600 30.452 30.300 -0.747 0.000 1.003 175 R HN 0.226 nan 8.270 nan 0.000 0.470 176 G N 1.758 110.550 108.800 -0.013 0.000 2.184 176 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 176 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 176 G C -0.053 174.748 174.900 -0.166 0.000 0.975 176 G CA 0.089 45.147 45.100 -0.070 0.000 0.642 176 G HN 0.494 nan 8.290 nan 0.000 0.536 177 K N -0.510 119.886 120.400 -0.007 0.000 2.218 177 K HA 0.318 4.638 4.320 -0.000 0.000 0.276 177 K C 1.031 177.666 176.600 0.058 0.000 1.022 177 K CA -0.627 55.669 56.287 0.016 0.000 0.946 177 K CB 0.735 33.394 32.500 0.265 0.000 1.000 177 K HN 0.295 nan 8.250 nan 0.000 0.468 178 W N 1.476 122.788 121.300 0.020 0.000 2.335 178 W HA -0.239 4.421 4.660 -0.000 0.000 0.311 178 W C 2.163 178.642 176.519 -0.068 0.000 1.213 178 W CA 1.075 58.408 57.345 -0.021 0.000 1.274 178 W CB 0.060 29.479 29.460 -0.069 0.000 1.148 178 W HN 0.762 nan 8.180 nan 0.000 0.498 179 E N -0.795 119.400 120.200 -0.009 0.000 2.152 179 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 179 E C 1.584 177.931 176.600 -0.422 0.000 0.983 179 E CA 1.465 57.612 56.400 -0.422 0.000 0.818 179 E CB -0.430 28.724 29.700 -0.910 0.000 0.758 179 E HN 0.412 nan 8.360 nan 0.000 0.467 180 W N -0.599 120.865 121.300 0.273 0.000 2.907 180 W HA 0.242 4.902 4.660 -0.000 0.000 0.271 180 W C 1.571 178.324 176.519 0.391 0.000 1.253 180 W CA -0.140 57.381 57.345 0.293 0.000 1.501 180 W CB 0.626 30.309 29.460 0.371 0.000 1.047 180 W HN 0.097 nan 8.180 nan 0.000 0.610 181 D N -2.124 118.606 120.400 0.550 0.000 2.412 181 D HA 0.217 4.857 4.640 -0.000 0.000 0.298 181 D C 1.332 177.860 176.300 0.380 0.000 1.136 181 D CA 1.815 56.134 54.000 0.532 0.000 0.988 181 D CB 0.131 41.190 40.800 0.431 0.000 1.712 181 D HN -0.033 nan 8.370 nan 0.000 0.503 182 G N -0.277 108.734 108.800 0.351 0.000 2.750 182 G HA2 0.159 4.119 3.960 -0.000 0.000 0.228 182 G HA3 0.159 4.119 3.960 -0.000 0.000 0.228 182 G C 0.541 175.576 174.900 0.225 0.000 1.367 182 G CA -0.088 45.257 45.100 0.409 0.000 0.871 182 G HN 0.665 nan 8.290 nan 0.000 0.560 183 G N -2.098 106.865 108.800 0.271 0.000 3.019 183 G HA2 0.734 4.694 3.960 -0.000 0.000 0.152 183 G HA3 0.734 4.694 3.960 -0.000 0.000 0.152 183 G C 1.610 176.672 174.900 0.271 0.000 1.320 183 G CA 1.350 46.547 45.100 0.161 0.000 1.013 183 G HN 1.993 nan 8.290 nan 0.000 0.593 184 A N -0.878 122.070 122.820 0.213 0.000 1.917 184 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 184 A C 2.152 179.769 177.584 0.055 0.000 1.182 184 A CA 1.827 53.933 52.037 0.115 0.000 0.633 184 A CB -0.665 18.339 19.000 0.007 0.000 0.819 184 A HN 0.408 nan 8.150 nan 0.000 0.448 185 F N -1.092 118.977 119.950 0.199 0.000 2.084 185 F HA -0.118 4.409 4.527 -0.000 0.000 0.296 185 F C 2.558 178.407 175.800 0.081 0.000 1.111 185 F CA 2.047 60.120 58.000 0.121 0.000 1.224 185 F CB -0.339 38.727 39.000 0.111 0.000 0.991 185 F HN 0.233 nan 8.300 nan 0.000 0.471 186 M N -0.507 119.297 119.600 0.339 0.000 2.156 186 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 186 M C 2.087 178.505 176.300 0.195 0.000 1.067 186 M CA 1.488 56.916 55.300 0.213 0.000 1.131 186 M CB -0.203 32.578 32.600 0.301 0.000 1.368 186 M HN 0.084 nan 8.290 nan 0.000 0.416 187 N N -0.242 118.603 118.700 0.241 0.000 2.288 187 N HA -0.107 4.633 4.740 -0.000 0.000 0.199 187 N C 1.529 177.166 175.510 0.212 0.000 1.043 187 N CA 1.623 54.818 53.050 0.242 0.000 0.947 187 N CB -0.401 38.265 38.487 0.298 0.000 1.140 187 N HN 0.262 nan 8.380 nan 0.000 0.490 188 Q N 0.468 120.401 119.800 0.221 0.000 2.084 188 Q HA 0.112 4.452 4.340 -0.000 0.000 0.202 188 Q C 1.550 177.637 176.000 0.145 0.000 0.978 188 Q CA 2.066 58.021 55.803 0.254 0.000 0.844 188 Q CB -0.412 28.465 28.738 0.231 0.000 0.898 188 Q HN 0.543 nan 8.270 nan 0.000 0.426 189 A N 0.015 122.831 122.820 -0.008 0.000 2.275 189 A HA 0.080 4.400 4.320 -0.000 0.000 0.212 189 A C 1.888 179.555 177.584 0.138 0.000 1.201 189 A CA 0.598 52.603 52.037 -0.053 0.000 0.843 189 A CB -0.356 18.444 19.000 -0.333 0.000 0.873 189 A HN 0.354 nan 8.150 nan 0.000 0.492 190 S N -0.182 115.574 115.700 0.094 0.000 2.423 190 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 190 S C 1.624 176.201 174.600 -0.038 0.000 1.014 190 S CA 1.126 59.338 58.200 0.019 0.000 0.965 190 S CB -0.912 62.258 63.200 -0.049 0.000 0.785 190 S HN 0.715 nan 8.310 nan 0.000 0.495 191 H N -0.339 118.754 119.070 0.038 0.000 2.489 191 H HA -0.024 4.532 4.556 -0.000 0.000 0.293 191 H C 1.297 176.442 175.328 -0.305 0.000 1.066 191 H CA 1.653 57.612 56.048 -0.150 0.000 1.305 191 H CB -0.225 29.390 29.762 -0.246 0.000 1.386 191 H HN 0.585 nan 8.280 nan 0.000 0.551 192 Y N -0.251 120.111 120.300 0.104 0.000 2.343 192 Y HA -0.059 4.491 4.550 -0.000 0.000 0.294 192 Y C 2.713 178.664 175.900 0.084 0.000 1.122 192 Y CA 0.192 58.329 58.100 0.062 0.000 1.173 192 Y CB -0.221 38.205 38.460 -0.057 0.000 1.077 192 Y HN -0.142 nan 8.280 nan 0.000 0.542 193 V N 0.629 120.664 119.914 0.201 0.000 2.453 193 V HA -0.341 3.779 4.120 -0.000 0.000 0.252 193 V C 1.831 177.997 176.094 0.120 0.000 1.068 193 V CA 2.350 64.741 62.300 0.152 0.000 1.070 193 V CB -0.617 31.281 31.823 0.125 0.000 0.664 193 V HN 0.410 nan 8.190 nan 0.000 0.461 194 D N -0.167 120.285 120.400 0.087 0.000 2.264 194 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 194 D C 1.858 178.275 176.300 0.195 0.000 0.966 194 D CA 1.004 55.054 54.000 0.082 0.000 0.864 194 D CB -0.146 40.646 40.800 -0.013 0.000 0.933 194 D HN 0.466 nan 8.370 nan 0.000 0.499 195 L N -0.249 121.104 121.223 0.217 0.000 2.313 195 L HA -0.017 4.323 4.340 -0.000 0.000 0.214 195 L C 2.305 179.363 176.870 0.313 0.000 1.119 195 L CA 0.188 55.226 54.840 0.330 0.000 0.809 195 L CB -0.300 41.914 42.059 0.258 0.000 0.933 195 L HN 0.159 nan 8.230 nan 0.000 0.449 196 L N -0.036 121.368 121.223 0.302 0.000 1.976 196 L HA -0.251 4.088 4.340 -0.000 0.000 0.209 196 L C 2.157 179.299 176.870 0.453 0.000 1.071 196 L CA 1.921 57.016 54.840 0.425 0.000 0.746 196 L CB -0.554 41.677 42.059 0.288 0.000 0.890 196 L HN 0.259 nan 8.230 nan 0.000 0.432 197 D N -1.297 119.284 120.400 0.302 0.000 2.162 197 D HA -0.202 4.437 4.640 -0.000 0.000 0.203 197 D C 1.944 178.411 176.300 0.279 0.000 0.967 197 D CA 0.513 54.676 54.000 0.272 0.000 0.840 197 D CB -0.034 40.868 40.800 0.170 0.000 0.972 197 D HN 0.300 nan 8.370 nan 0.000 0.482 198 W N 0.892 122.252 121.300 0.099 0.000 2.378 198 W HA -0.030 4.630 4.660 -0.000 0.000 0.313 198 W C 1.653 178.206 176.519 0.058 0.000 1.197 198 W CA 1.233 58.620 57.345 0.069 0.000 1.304 198 W CB -0.548 28.944 29.460 0.054 0.000 1.148 198 W HN -0.014 nan 8.180 nan 0.000 0.494 199 L N -0.270 120.881 121.223 -0.121 0.000 2.044 199 L HA -0.179 4.161 4.340 -0.000 0.000 0.205 199 L C 2.074 178.792 176.870 -0.254 0.000 1.075 199 L CA 1.277 55.893 54.840 -0.373 0.000 0.747 199 L CB -1.047 40.881 42.059 -0.219 0.000 0.903 199 L HN -0.142 nan 8.230 nan 0.000 0.435 200 V N -1.230 118.615 119.914 -0.115 0.000 3.471 200 V HA 0.337 4.457 4.120 -0.000 0.000 0.258 200 V C 0.861 176.915 176.094 -0.066 0.000 1.192 200 V CA 0.642 62.795 62.300 -0.244 0.000 1.116 200 V CB -0.134 31.328 31.823 -0.602 0.000 0.792 200 V HN 0.636 nan 8.190 nan 0.000 0.459 201 G N 0.626 109.508 108.800 0.136 0.000 2.498 201 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.651 201 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.651 201 G C -3.213 171.892 174.900 0.341 0.000 1.284 201 G CA -0.888 44.331 45.100 0.199 0.000 0.950 201 G HN 0.088 nan 8.290 nan 0.000 0.511 202 P HA 0.371 nan 4.420 nan 0.000 0.263 202 P C 0.350 177.645 177.300 -0.008 0.000 1.195 202 P CA -0.192 62.955 63.100 0.079 0.000 0.762 202 P CB 0.923 32.645 31.700 0.035 0.000 0.799 203 V N 3.967 123.756 119.914 -0.208 0.000 2.583 203 V HA 0.022 4.142 4.120 -0.000 0.000 0.287 203 V C 1.771 177.688 176.094 -0.296 0.000 1.051 203 V CA 0.300 62.303 62.300 -0.495 0.000 1.010 203 V CB 1.000 32.458 31.823 -0.609 0.000 0.988 203 V HN 0.657 nan 8.190 nan 0.000 0.478 204 E N 2.616 122.653 120.200 -0.271 0.000 2.075 204 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 204 E C 0.640 177.134 176.600 -0.177 0.000 0.969 204 E CA 1.024 57.322 56.400 -0.169 0.000 0.815 204 E CB 0.588 30.223 29.700 -0.108 0.000 0.776 204 E HN 0.847 nan 8.360 nan 0.000 0.457 205 S N -0.688 114.888 115.700 -0.207 0.000 2.588 205 S HA 0.526 4.996 4.470 -0.000 0.000 0.269 205 S C -0.600 173.877 174.600 -0.205 0.000 1.157 205 S CA -0.459 57.632 58.200 -0.183 0.000 0.824 205 S CB 1.720 64.849 63.200 -0.119 0.000 1.126 205 S HN 0.187 nan 8.310 nan 0.000 0.464 206 V N -1.199 118.605 119.914 -0.184 0.000 3.158 206 V HA 0.941 5.061 4.120 -0.000 0.000 0.311 206 V C -1.641 174.395 176.094 -0.096 0.000 1.181 206 V CA -0.930 61.270 62.300 -0.166 0.000 1.054 206 V CB 1.556 33.243 31.823 -0.226 0.000 1.085 206 V HN 1.324 nan 8.190 nan 0.000 0.446 207 Y N 0.620 120.810 120.300 -0.182 0.000 2.479 207 Y HA 0.845 5.395 4.550 -0.000 0.000 0.338 207 Y C -0.473 175.293 175.900 -0.223 0.000 1.055 207 Y CA 0.115 58.090 58.100 -0.207 0.000 1.023 207 Y CB 1.766 40.106 38.460 -0.199 0.000 1.287 207 Y HN 1.295 nan 8.280 nan 0.000 0.447 208 A N 4.409 126.825 122.820 -0.674 0.000 2.475 208 A HA 0.806 5.126 4.320 -0.000 0.000 0.301 208 A C -2.447 174.901 177.584 -0.394 0.000 1.059 208 A CA -0.573 51.260 52.037 -0.340 0.000 0.710 208 A CB 1.091 19.885 19.000 -0.342 0.000 1.288 208 A HN 0.693 nan 8.150 nan 0.000 0.408 209 Y N 0.190 120.515 120.300 0.042 0.000 2.446 209 Y HA 0.701 5.251 4.550 -0.000 0.000 0.345 209 Y C 0.702 176.655 175.900 0.089 0.000 0.984 209 Y CA -0.047 58.093 58.100 0.067 0.000 1.058 209 Y CB 2.771 41.313 38.460 0.137 0.000 1.220 209 Y HN 0.858 nan 8.280 nan 0.000 0.455 210 T N -0.482 114.219 114.554 0.244 0.000 2.894 210 T HA 0.967 5.317 4.350 -0.000 0.000 0.309 210 T C -1.019 173.784 174.700 0.172 0.000 1.208 210 T CA -0.699 61.540 62.100 0.233 0.000 1.016 210 T CB 1.902 70.908 68.868 0.230 0.000 1.192 210 T HN 1.020 nan 8.240 nan 0.000 0.491 211 A N 0.820 123.726 122.820 0.143 0.000 2.602 211 A HA 0.803 5.122 4.320 -0.000 0.000 0.290 211 A C -0.427 177.188 177.584 0.051 0.000 1.114 211 A CA -1.000 51.090 52.037 0.089 0.000 0.683 211 A CB 1.232 20.273 19.000 0.069 0.000 1.281 211 A HN 0.884 nan 8.150 nan 0.000 0.416 212 T N 2.244 116.804 114.554 0.011 0.000 2.891 212 T HA 0.396 4.746 4.350 -0.000 0.000 0.315 212 T C 0.962 175.649 174.700 -0.022 0.000 1.054 212 T CA -0.031 62.047 62.100 -0.038 0.000 0.958 212 T CB -0.308 68.513 68.868 -0.078 0.000 1.008 212 T HN 0.440 nan 8.240 nan 0.000 0.521 213 L N 1.133 122.350 121.223 -0.011 0.000 2.298 213 L HA 0.276 4.616 4.340 -0.000 0.000 0.209 213 L C 2.254 179.116 176.870 -0.012 0.000 1.084 213 L CA 0.488 55.325 54.840 -0.004 0.000 0.816 213 L CB -0.139 41.924 42.059 0.006 0.000 0.967 213 L HN 0.671 nan 8.230 nan 0.000 0.460 214 A N -1.798 121.011 122.820 -0.019 0.000 1.937 214 A HA 0.248 4.568 4.320 -0.000 0.000 0.198 214 A C 0.695 178.260 177.584 -0.031 0.000 1.635 214 A CA -0.315 51.714 52.037 -0.013 0.000 1.111 214 A CB 0.414 19.420 19.000 0.009 0.000 1.165 214 A HN -0.014 nan 8.150 nan 0.000 0.460 215 R N 1.196 121.656 120.500 -0.067 0.000 2.641 215 R HA 0.292 4.632 4.340 -0.000 0.000 0.269 215 R C -0.490 175.722 176.300 -0.147 0.000 1.074 215 R CA -0.267 55.764 56.100 -0.114 0.000 1.133 215 R CB -0.029 30.113 30.300 -0.263 0.000 1.029 215 R HN 0.313 nan 8.270 nan 0.000 0.488 216 R N 3.161 123.591 120.500 -0.117 0.000 2.893 216 R HA 0.258 4.598 4.340 -0.000 0.000 0.243 216 R C 0.234 176.429 176.300 -0.175 0.000 1.481 216 R CA 0.100 56.132 56.100 -0.112 0.000 1.250 216 R CB -0.534 29.732 30.300 -0.056 0.000 1.213 216 R HN 0.521 nan 8.270 nan 0.000 0.609 217 I N -3.474 116.948 120.570 -0.246 0.000 3.354 217 I HA 0.334 4.504 4.170 -0.000 0.000 0.316 217 I C 0.527 176.467 176.117 -0.295 0.000 1.182 217 I CA -1.129 59.990 61.300 -0.302 0.000 0.942 217 I CB 1.940 39.637 38.000 -0.505 0.000 1.299 217 I HN 0.078 nan 8.210 nan 0.000 0.473 218 E N 1.095 121.074 120.200 -0.368 0.000 2.086 218 E HA 0.132 4.482 4.350 -0.000 0.000 0.190 218 E C 0.941 177.028 176.600 -0.855 0.000 0.975 218 E CA 0.898 56.995 56.400 -0.506 0.000 0.813 218 E CB 0.186 29.544 29.700 -0.571 0.000 0.768 218 E HN 0.707 nan 8.360 nan 0.000 0.457 219 A N 2.076 124.285 122.820 -1.017 0.000 2.257 219 A HA 0.139 4.459 4.320 -0.000 0.000 0.290 219 A C 0.187 177.467 177.584 -0.505 0.000 1.201 219 A CA -0.592 50.694 52.037 -1.251 0.000 0.863 219 A CB 0.284 18.720 19.000 -0.940 0.000 1.256 219 A HN 0.092 nan 8.150 nan 0.000 0.506 220 E N 0.143 120.192 120.200 -0.251 0.000 2.354 220 E HA 0.104 4.454 4.350 -0.000 0.000 0.269 220 E C -0.953 175.642 176.600 -0.008 0.000 1.036 220 E CA 0.151 56.537 56.400 -0.022 0.000 0.876 220 E CB 0.985 30.783 29.700 0.164 0.000 1.009 220 E HN 0.581 nan 8.360 nan 0.000 0.416 221 D N 1.280 121.670 120.400 -0.016 0.000 2.349 221 D HA 0.087 4.727 4.640 -0.000 0.000 0.214 221 D C -0.484 175.851 176.300 0.058 0.000 1.063 221 D CA -0.168 53.840 54.000 0.013 0.000 0.847 221 D CB 0.392 41.169 40.800 -0.038 0.000 0.933 221 D HN 0.298 nan 8.370 nan 0.000 0.513 222 T N -0.982 113.628 114.554 0.094 0.000 3.041 222 T HA 0.709 5.058 4.350 -0.000 0.000 0.321 222 T C -0.438 174.395 174.700 0.222 0.000 1.184 222 T CA -0.498 61.669 62.100 0.113 0.000 1.050 222 T CB 1.993 70.909 68.868 0.080 0.000 1.159 222 T HN 0.284 nan 8.240 nan 0.000 0.469 223 G N 0.560 109.533 108.800 0.288 0.000 2.506 223 G HA2 0.608 4.568 3.960 -0.000 0.000 0.292 223 G HA3 0.608 4.568 3.960 -0.000 0.000 0.292 223 G C -2.167 173.043 174.900 0.516 0.000 1.425 223 G CA -0.538 44.851 45.100 0.481 0.000 0.788 223 G HN 0.750 nan 8.290 nan 0.000 0.490 224 V N -0.157 120.036 119.914 0.465 0.000 2.638 224 V HA 0.820 4.940 4.120 -0.000 0.000 0.306 224 V C 0.078 176.340 176.094 0.281 0.000 1.052 224 V CA -0.415 62.122 62.300 0.396 0.000 0.885 224 V CB 1.511 33.536 31.823 0.337 0.000 0.999 224 V HN 1.583 nan 8.190 nan 0.000 0.424 225 A N 3.207 126.162 122.820 0.226 0.000 2.343 225 A HA 0.944 5.264 4.320 -0.000 0.000 0.316 225 A C -0.013 177.630 177.584 0.099 0.000 1.104 225 A CA -0.262 51.815 52.037 0.067 0.000 0.768 225 A CB 1.417 20.371 19.000 -0.077 0.000 1.213 225 A HN 1.393 nan 8.150 nan 0.000 0.456 226 A N 2.195 125.072 122.820 0.096 0.000 2.316 226 A HA 0.785 5.105 4.320 -0.000 0.000 0.284 226 A C -0.419 177.159 177.584 -0.010 0.000 1.115 226 A CA -0.229 51.852 52.037 0.073 0.000 0.812 226 A CB 0.152 19.203 19.000 0.086 0.000 1.064 226 A HN 0.969 nan 8.150 nan 0.000 0.489 227 L N 0.716 121.914 121.223 -0.041 0.000 2.393 227 L HA 0.749 5.089 4.340 -0.000 0.000 0.260 227 L C -0.136 176.649 176.870 -0.143 0.000 1.002 227 L CA -0.725 53.993 54.840 -0.203 0.000 0.818 227 L CB 2.192 43.987 42.059 -0.440 0.000 1.369 227 L HN 0.846 nan 8.230 nan 0.000 0.412 228 R N 0.969 121.335 120.500 -0.224 0.000 2.575 228 R HA 0.447 4.787 4.340 -0.000 0.000 0.293 228 R C -1.631 174.552 176.300 -0.194 0.000 0.983 228 R CA -0.435 55.626 56.100 -0.065 0.000 0.887 228 R CB 1.629 31.915 30.300 -0.024 0.000 1.184 228 R HN 0.566 nan 8.270 nan 0.000 0.445 229 W N 4.125 125.354 121.300 -0.118 0.000 2.375 229 W HA 0.281 4.941 4.660 -0.000 0.000 0.336 229 W C 1.002 177.370 176.519 -0.252 0.000 1.160 229 W CA -0.500 56.690 57.345 -0.259 0.000 1.266 229 W CB 1.241 30.395 29.460 -0.510 0.000 1.195 229 W HN 0.655 nan 8.180 nan 0.000 0.599 230 R N -0.014 120.451 120.500 -0.057 0.000 2.120 230 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 230 R C 1.648 177.964 176.300 0.027 0.000 1.123 230 R CA 1.741 57.825 56.100 -0.025 0.000 0.975 230 R CB -0.252 30.038 30.300 -0.017 0.000 0.866 230 R HN 0.523 nan 8.270 nan 0.000 0.446 231 H N -2.039 117.111 119.070 0.134 0.000 2.547 231 H HA 0.264 4.820 4.556 -0.000 0.000 0.266 231 H C 1.182 176.562 175.328 0.087 0.000 0.988 231 H CA 0.556 56.650 56.048 0.077 0.000 1.147 231 H CB 0.184 29.962 29.762 0.026 0.000 1.365 231 H HN 0.308 nan 8.280 nan 0.000 0.589 232 G N -0.655 108.306 108.800 0.269 0.000 2.278 232 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.210 232 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.210 232 G C 0.742 175.810 174.900 0.280 0.000 1.000 232 G CA -0.143 45.102 45.100 0.241 0.000 0.635 232 G HN 0.864 nan 8.290 nan 0.000 0.495 233 A N 0.489 123.538 122.820 0.382 0.000 2.507 233 A HA 0.666 4.986 4.320 -0.000 0.000 0.235 233 A C 0.451 178.284 177.584 0.414 0.000 1.070 233 A CA 1.211 53.427 52.037 0.299 0.000 0.768 233 A CB 0.157 19.233 19.000 0.128 0.000 1.011 233 A HN 0.723 nan 8.150 nan 0.000 0.502 234 M N 0.197 120.004 119.600 0.344 0.000 2.690 234 M HA 0.687 5.167 4.480 -0.000 0.000 0.302 234 M C 0.259 176.797 176.300 0.397 0.000 1.234 234 M CA 0.114 55.630 55.300 0.359 0.000 0.853 234 M CB 2.916 35.633 32.600 0.195 0.000 1.748 234 M HN 1.015 nan 8.290 nan 0.000 0.469 235 G N -0.102 108.921 108.800 0.371 0.000 2.506 235 G HA2 0.649 4.609 3.960 -0.000 0.000 0.292 235 G HA3 0.649 4.609 3.960 -0.000 0.000 0.292 235 G C -1.996 173.039 174.900 0.224 0.000 1.425 235 G CA -0.609 44.706 45.100 0.359 0.000 0.788 235 G HN 0.830 nan 8.290 nan 0.000 0.490 236 S N -1.265 114.555 115.700 0.200 0.000 2.569 236 S HA 0.807 5.277 4.470 -0.000 0.000 0.280 236 S C -1.003 173.697 174.600 0.167 0.000 1.111 236 S CA -0.782 57.516 58.200 0.163 0.000 0.887 236 S CB 2.070 65.362 63.200 0.153 0.000 1.095 236 S HN 1.309 nan 8.310 nan 0.000 0.476 237 I N 1.603 122.278 120.570 0.174 0.000 2.509 237 I HA 0.551 4.721 4.170 -0.000 0.000 0.293 237 I C -1.600 174.643 176.117 0.211 0.000 1.020 237 I CA -0.709 60.696 61.300 0.174 0.000 1.088 237 I CB 1.388 39.522 38.000 0.224 0.000 1.267 237 I HN 0.756 nan 8.210 nan 0.000 0.430 238 N N 6.705 125.462 118.700 0.094 0.000 2.371 238 N HA 0.524 5.264 4.740 -0.000 0.000 0.291 238 N C -1.638 173.880 175.510 0.012 0.000 1.053 238 N CA -0.433 52.712 53.050 0.157 0.000 0.870 238 N CB 2.827 41.462 38.487 0.247 0.000 1.503 238 N HN 0.248 nan 8.380 nan 0.000 0.485 239 V N 0.853 120.764 119.914 -0.005 0.000 2.668 239 V HA 0.537 4.657 4.120 -0.000 0.000 0.304 239 V C -0.326 175.740 176.094 -0.047 0.000 1.071 239 V CA -0.464 61.696 62.300 -0.234 0.000 0.894 239 V CB 2.094 33.430 31.823 -0.812 0.000 1.008 239 V HN 0.736 nan 8.190 nan 0.000 0.425 240 T N 4.947 119.524 114.554 0.038 0.000 2.916 240 T HA 0.497 4.847 4.350 -0.000 0.000 0.305 240 T C -0.037 174.703 174.700 0.067 0.000 1.119 240 T CA -0.525 61.604 62.100 0.048 0.000 1.008 240 T CB 1.501 70.402 68.868 0.054 0.000 1.129 240 T HN 0.452 nan 8.240 nan 0.000 0.480 241 M N 4.441 124.091 119.600 0.083 0.000 2.475 241 M HA 0.332 4.812 4.480 -0.000 0.000 0.261 241 M C 0.426 176.798 176.300 0.120 0.000 1.177 241 M CA 0.324 55.702 55.300 0.129 0.000 0.979 241 M CB -0.563 32.132 32.600 0.159 0.000 1.482 241 M HN 0.522 nan 8.290 nan 0.000 0.484 242 L N 0.113 121.393 121.223 0.095 0.000 2.928 242 L HA 0.195 4.535 4.340 -0.000 0.000 0.246 242 L C 0.091 177.010 176.870 0.081 0.000 1.239 242 L CA -0.114 54.775 54.840 0.082 0.000 1.035 242 L CB -0.295 41.797 42.059 0.056 0.000 1.360 242 L HN 0.027 nan 8.230 nan 0.000 0.529 243 T N -0.339 114.271 114.554 0.093 0.000 2.794 243 T HA 0.103 4.452 4.350 -0.000 0.000 0.296 243 T C -0.447 174.310 174.700 0.096 0.000 0.949 243 T CA -0.013 62.140 62.100 0.089 0.000 1.101 243 T CB 0.590 69.530 68.868 0.121 0.000 0.905 243 T HN 0.044 nan 8.240 nan 0.000 0.516 244 Y N 6.806 127.108 120.300 0.004 0.000 2.377 244 Y HA 0.335 4.885 4.550 -0.000 0.000 0.330 244 Y C -1.417 174.490 175.900 0.010 0.000 1.108 244 Y CA -1.859 56.244 58.100 0.006 0.000 1.308 244 Y CB 1.018 39.474 38.460 -0.005 0.000 1.216 244 Y HN 0.444 nan 8.280 nan 0.000 0.518 245 P HA 0.120 nan 4.420 nan 0.000 0.280 245 P C -1.704 175.420 177.300 -0.294 0.000 1.431 245 P CA 0.191 62.847 63.100 -0.741 0.000 1.058 245 P CB 0.525 31.633 31.700 -0.987 0.000 1.521 246 Q N -1.929 117.768 119.800 -0.173 0.000 2.829 246 Q HA 0.284 4.624 4.340 -0.000 0.000 0.296 246 Q C -1.383 174.592 176.000 -0.042 0.000 0.893 246 Q CA -1.030 54.711 55.803 -0.103 0.000 0.772 246 Q CB -0.408 28.263 28.738 -0.112 0.000 1.489 246 Q HN -0.334 nan 8.270 nan 0.000 0.420 247 N N 0.646 119.311 118.700 -0.059 0.000 2.217 247 N HA -0.036 4.704 4.740 -0.000 0.000 0.268 247 N C -0.077 175.476 175.510 0.071 0.000 1.290 247 N CA 0.342 53.387 53.050 -0.008 0.000 0.831 247 N CB 0.607 38.944 38.487 -0.251 0.000 1.057 247 N HN 0.666 nan 8.380 nan 0.000 0.481 248 L N 1.746 123.087 121.223 0.197 0.000 2.445 248 L HA 0.364 4.704 4.340 -0.000 0.000 0.207 248 L C 0.221 177.214 176.870 0.205 0.000 1.053 248 L CA 1.130 56.079 54.840 0.181 0.000 0.841 248 L CB 0.219 42.400 42.059 0.204 0.000 1.074 248 L HN 0.681 nan 8.230 nan 0.000 0.479 249 E N -0.916 119.449 120.200 0.276 0.000 2.388 249 E HA 0.492 4.842 4.350 -0.000 0.000 0.289 249 E C -1.399 175.227 176.600 0.043 0.000 0.944 249 E CA -0.293 56.195 56.400 0.147 0.000 0.792 249 E CB 1.387 31.156 29.700 0.115 0.000 1.239 249 E HN 0.173 nan 8.360 nan 0.000 0.412 250 G N 2.220 111.062 108.800 0.070 0.000 2.814 250 G HA2 0.504 4.464 3.960 -0.000 0.000 0.300 250 G HA3 0.504 4.464 3.960 -0.000 0.000 0.300 250 G C -0.912 174.004 174.900 0.027 0.000 1.406 250 G CA -0.197 44.827 45.100 -0.126 0.000 1.041 250 G HN 0.411 nan 8.290 nan 0.000 0.532 251 S N 1.434 117.090 115.700 -0.072 0.000 2.564 251 S HA 0.790 5.260 4.470 -0.000 0.000 0.274 251 S C -1.012 173.627 174.600 0.065 0.000 1.124 251 S CA -0.869 57.356 58.200 0.043 0.000 0.869 251 S CB 2.282 65.478 63.200 -0.007 0.000 1.105 251 S HN 0.760 nan 8.310 nan 0.000 0.472 252 I N 1.430 122.070 120.570 0.117 0.000 2.533 252 I HA 0.593 4.763 4.170 -0.000 0.000 0.290 252 I C -1.372 174.799 176.117 0.089 0.000 1.056 252 I CA -0.173 61.193 61.300 0.110 0.000 1.057 252 I CB 2.120 40.206 38.000 0.144 0.000 1.240 252 I HN 0.815 nan 8.210 nan 0.000 0.423 253 T N 8.100 122.691 114.554 0.062 0.000 2.809 253 T HA 0.586 4.935 4.350 -0.000 0.000 0.284 253 T C -0.457 174.249 174.700 0.009 0.000 0.992 253 T CA -0.291 61.840 62.100 0.052 0.000 0.957 253 T CB 0.982 69.880 68.868 0.051 0.000 0.942 253 T HN 0.309 nan 8.240 nan 0.000 0.439 254 I N 4.406 124.973 120.570 -0.005 0.000 2.418 254 I HA 0.449 4.618 4.170 -0.000 0.000 0.287 254 I C -0.818 175.285 176.117 -0.023 0.000 1.008 254 I CA -0.855 60.373 61.300 -0.120 0.000 1.104 254 I CB 1.706 39.496 38.000 -0.349 0.000 1.264 254 I HN 0.335 nan 8.210 nan 0.000 0.438 255 L N 5.984 127.178 121.223 -0.050 0.000 2.325 255 L HA 0.770 5.110 4.340 -0.000 0.000 0.281 255 L C 0.311 177.182 176.870 0.002 0.000 1.004 255 L CA -0.363 54.498 54.840 0.036 0.000 0.823 255 L CB 1.786 43.884 42.059 0.066 0.000 1.236 255 L HN 0.707 nan 8.230 nan 0.000 0.415 256 G N 0.700 109.524 108.800 0.041 0.000 3.042 256 G HA2 0.253 4.212 3.960 -0.000 0.000 0.278 256 G HA3 0.253 4.212 3.960 -0.000 0.000 0.278 256 G C 0.281 175.041 174.900 -0.234 0.000 1.371 256 G CA -0.272 44.709 45.100 -0.198 0.000 1.009 256 G HN 0.647 nan 8.290 nan 0.000 0.523 257 E N -0.276 119.653 120.200 -0.451 0.000 2.085 257 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 257 E C 1.156 177.735 176.600 -0.035 0.000 0.994 257 E CA 1.427 57.752 56.400 -0.125 0.000 0.801 257 E CB -0.047 29.568 29.700 -0.142 0.000 0.743 257 E HN 0.488 nan 8.360 nan 0.000 0.453 258 K N -0.707 119.646 120.400 -0.079 0.000 2.506 258 K HA 0.364 4.684 4.320 -0.000 0.000 0.204 258 K C 0.039 176.514 176.600 -0.208 0.000 1.045 258 K CA 0.066 56.300 56.287 -0.088 0.000 1.074 258 K CB 1.577 34.049 32.500 -0.047 0.000 0.842 258 K HN 0.062 nan 8.250 nan 0.000 0.514 259 G N 0.387 108.979 108.800 -0.346 0.000 2.746 259 G HA2 0.444 4.404 3.960 -0.000 0.000 0.297 259 G HA3 0.444 4.404 3.960 -0.000 0.000 0.297 259 G C -1.507 173.004 174.900 -0.649 0.000 1.426 259 G CA -0.331 44.194 45.100 -0.959 0.000 0.989 259 G HN -0.063 nan 8.290 nan 0.000 0.520 260 T N 0.814 114.848 114.554 -0.867 0.000 2.949 260 T HA 0.578 4.928 4.350 -0.000 0.000 0.300 260 T C -0.742 173.702 174.700 -0.427 0.000 0.988 260 T CA -0.342 61.529 62.100 -0.381 0.000 0.993 260 T CB 1.574 70.301 68.868 -0.234 0.000 0.984 260 T HN 0.523 nan 8.240 nan 0.000 0.442 261 V N 3.466 123.328 119.914 -0.087 0.000 2.709 261 V HA 0.674 4.794 4.120 -0.000 0.000 0.308 261 V C -0.270 175.904 176.094 0.134 0.000 1.062 261 V CA -1.053 61.278 62.300 0.052 0.000 0.901 261 V CB 2.264 34.219 31.823 0.220 0.000 1.003 261 V HN 0.761 nan 8.190 nan 0.000 0.425 262 R N 2.986 123.584 120.500 0.162 0.000 2.476 262 R HA 0.747 5.087 4.340 -0.000 0.000 0.305 262 R C -1.907 174.496 176.300 0.172 0.000 0.965 262 R CA -0.390 55.793 56.100 0.139 0.000 0.867 262 R CB 1.990 32.351 30.300 0.101 0.000 1.176 262 R HN 0.536 nan 8.270 nan 0.000 0.447 263 V N 4.732 124.746 119.914 0.166 0.000 2.328 263 V HA 0.593 4.713 4.120 -0.000 0.000 0.278 263 V C 0.663 176.835 176.094 0.130 0.000 1.021 263 V CA -0.270 62.127 62.300 0.162 0.000 0.838 263 V CB 1.037 32.971 31.823 0.185 0.000 0.999 263 V HN 0.977 nan 8.190 nan 0.000 0.447 264 G N 2.532 111.397 108.800 0.108 0.000 2.990 264 G HA2 0.873 4.833 3.960 -0.000 0.000 0.208 264 G HA3 0.873 4.833 3.960 -0.000 0.000 0.208 264 G C 0.164 175.112 174.900 0.080 0.000 1.334 264 G CA -0.160 44.993 45.100 0.087 0.000 1.024 264 G HN 1.442 nan 8.290 nan 0.000 0.574 265 G N -2.383 106.453 108.800 0.060 0.000 2.548 265 G HA2 0.127 4.087 3.960 -0.000 0.000 0.208 265 G HA3 0.127 4.087 3.960 -0.000 0.000 0.208 265 G C 0.827 175.762 174.900 0.058 0.000 1.308 265 G CA 0.788 45.908 45.100 0.033 0.000 0.924 265 G HN 1.924 nan 8.290 nan 0.000 0.540 266 V N -3.304 116.622 119.914 0.020 0.000 3.650 266 V HA 0.693 4.813 4.120 -0.000 0.000 0.271 266 V C 1.223 177.478 176.094 0.268 0.000 1.281 266 V CA 1.596 63.955 62.300 0.099 0.000 1.120 266 V CB 0.288 32.087 31.823 -0.040 0.000 0.856 266 V HN 2.559 nan 8.190 nan 0.000 0.443 267 A N 0.497 123.459 122.820 0.238 0.000 3.399 267 A HA 0.579 4.899 4.320 -0.000 0.000 0.262 267 A C 0.385 178.164 177.584 0.325 0.000 1.145 267 A CA 0.199 52.497 52.037 0.434 0.000 0.916 267 A CB 0.234 19.537 19.000 0.506 0.000 1.360 267 A HN 1.527 nan 8.150 nan 0.000 0.628 268 V N -0.267 119.833 119.914 0.310 0.000 5.176 268 V HA -0.325 3.795 4.120 -0.000 0.000 0.252 268 V C 0.702 176.893 176.094 0.161 0.000 0.665 268 V CA 1.870 64.310 62.300 0.234 0.000 0.654 268 V CB -2.578 29.398 31.823 0.256 0.000 0.440 268 V HN 1.148 nan 8.190 nan 0.000 0.806 269 N N 0.024 118.794 118.700 0.117 0.000 2.184 269 N HA 0.095 4.835 4.740 -0.000 0.000 0.206 269 N C 0.656 176.194 175.510 0.046 0.000 1.151 269 N CA 0.266 53.358 53.050 0.071 0.000 0.878 269 N CB 0.875 39.376 38.487 0.023 0.000 1.014 269 N HN 0.850 nan 8.380 nan 0.000 0.512 270 R N 1.138 121.673 120.500 0.058 0.000 2.575 270 R HA 0.367 4.707 4.340 -0.000 0.000 0.292 270 R C -1.132 175.209 176.300 0.067 0.000 1.246 270 R CA -0.472 55.656 56.100 0.047 0.000 0.973 270 R CB 0.731 31.049 30.300 0.030 0.000 1.187 270 R HN -0.032 nan 8.270 nan 0.000 0.478 271 I N 4.239 124.847 120.570 0.062 0.000 2.598 271 I HA -0.054 4.116 4.170 -0.000 0.000 0.284 271 I C 0.406 176.578 176.117 0.092 0.000 1.140 271 I CA 0.554 61.912 61.300 0.096 0.000 1.420 271 I CB 0.798 38.825 38.000 0.045 0.000 1.387 271 I HN 0.626 nan 8.210 nan 0.000 0.553 272 D N 3.966 124.438 120.400 0.120 0.000 2.474 272 D HA 0.139 4.779 4.640 -0.000 0.000 0.213 272 D C -0.062 176.309 176.300 0.117 0.000 1.120 272 D CA 0.430 54.489 54.000 0.099 0.000 0.836 272 D CB 0.661 41.511 40.800 0.083 0.000 1.019 272 D HN 0.375 nan 8.370 nan 0.000 0.507 273 E N 0.092 120.393 120.200 0.169 0.000 2.321 273 E HA 0.257 4.607 4.350 -0.000 0.000 0.281 273 E C -1.945 174.811 176.600 0.261 0.000 0.910 273 E CA -0.634 55.855 56.400 0.149 0.000 0.770 273 E CB 1.562 31.316 29.700 0.090 0.000 1.225 273 E HN -0.029 nan 8.360 nan 0.000 0.417 274 W N 6.485 127.765 121.300 -0.033 0.000 2.055 274 W HA 0.332 4.992 4.660 -0.000 0.000 0.291 274 W C -1.409 175.059 176.519 -0.084 0.000 1.037 274 W CA -0.373 56.948 57.345 -0.041 0.000 1.061 274 W CB 0.521 30.032 29.460 0.086 0.000 0.994 274 W HN 0.433 nan 8.180 nan 0.000 0.273 275 K N 4.090 124.248 120.400 -0.403 0.000 2.358 275 K HA 0.648 4.968 4.320 -0.000 0.000 0.260 275 K C -1.206 174.943 176.600 -0.752 0.000 0.956 275 K CA -0.533 55.549 56.287 -0.341 0.000 0.834 275 K CB 2.204 34.566 32.500 -0.230 0.000 1.102 275 K HN 0.015 nan 8.250 nan 0.000 0.431 276 F N -0.151 119.615 119.950 -0.306 0.000 2.599 276 F HA 0.353 4.880 4.527 -0.000 0.000 0.311 276 F C 0.916 176.600 175.800 -0.194 0.000 1.076 276 F CA -0.902 56.887 58.000 -0.351 0.000 0.937 276 F CB 1.898 40.631 39.000 -0.444 0.000 1.282 276 F HN 0.590 nan 8.300 nan 0.000 0.460 277 A N 0.413 123.247 122.820 0.024 0.000 2.066 277 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 277 A C 0.304 177.901 177.584 0.022 0.000 1.157 277 A CA 0.775 52.815 52.037 0.005 0.000 0.670 277 A CB -0.602 18.391 19.000 -0.012 0.000 0.804 277 A HN 0.665 nan 8.150 nan 0.000 0.453 278 E N 0.761 120.980 120.200 0.031 0.000 2.248 278 E HA 0.499 4.849 4.350 -0.000 0.000 0.267 278 E C -3.063 173.559 176.600 0.038 0.000 0.877 278 E CA -2.571 53.842 56.400 0.022 0.000 0.759 278 E CB 1.417 31.118 29.700 0.002 0.000 1.182 278 E HN 0.079 nan 8.360 nan 0.000 0.418 279 P HA 0.078 nan 4.420 nan 0.000 0.272 279 P C -0.720 176.644 177.300 0.107 0.000 1.230 279 P CA 0.088 63.236 63.100 0.080 0.000 0.788 279 P CB 0.799 32.532 31.700 0.056 0.000 0.949 280 H N 1.434 120.510 119.070 0.010 0.000 3.038 280 H HA 0.181 4.737 4.556 -0.000 0.000 0.362 280 H C -2.194 173.148 175.328 0.024 0.000 1.167 280 H CA -1.624 54.417 56.048 -0.012 0.000 1.197 280 H CB 2.255 31.970 29.762 -0.078 0.000 1.840 280 H HN 0.083 nan 8.280 nan 0.000 0.540 281 P HA -0.197 nan 4.420 nan 0.000 0.218 281 P C 0.938 178.310 177.300 0.121 0.000 1.154 281 P CA 1.372 64.412 63.100 -0.101 0.000 0.872 281 P CB 0.388 31.945 31.700 -0.239 0.000 0.790 282 D N -0.133 120.513 120.400 0.409 0.000 2.239 282 D HA -0.156 4.484 4.640 -0.000 0.000 0.202 282 D C 1.213 177.596 176.300 0.139 0.000 0.993 282 D CA 0.971 55.134 54.000 0.271 0.000 0.874 282 D CB -0.767 40.189 40.800 0.259 0.000 0.922 282 D HN 0.204 nan 8.370 nan 0.000 0.464 283 D N 0.047 120.591 120.400 0.240 0.000 2.389 283 D HA -0.122 4.518 4.640 -0.000 0.000 0.221 283 D C 0.975 177.281 176.300 0.010 0.000 0.974 283 D CA 0.737 54.852 54.000 0.192 0.000 0.923 283 D CB -0.005 40.972 40.800 0.295 0.000 0.892 283 D HN 0.248 nan 8.370 nan 0.000 0.518 284 D N -0.632 119.765 120.400 -0.005 0.000 2.407 284 D HA -0.006 4.634 4.640 -0.000 0.000 0.208 284 D C 1.049 177.315 176.300 -0.056 0.000 1.083 284 D CA 0.262 54.247 54.000 -0.024 0.000 0.844 284 D CB 0.421 41.219 40.800 -0.003 0.000 0.967 284 D HN 0.204 nan 8.370 nan 0.000 0.506 285 K N 0.393 120.742 120.400 -0.084 0.000 2.593 285 K HA 0.233 4.553 4.320 -0.000 0.000 0.208 285 K C 1.160 177.679 176.600 -0.136 0.000 1.051 285 K CA -0.201 56.039 56.287 -0.079 0.000 1.111 285 K CB 0.456 32.931 32.500 -0.042 0.000 0.849 285 K HN 0.058 nan 8.250 nan 0.000 0.479 286 I N 1.200 121.642 120.570 -0.213 0.000 2.226 286 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 286 I C 2.749 178.787 176.117 -0.133 0.000 1.100 286 I CA 1.199 62.330 61.300 -0.282 0.000 1.374 286 I CB -0.096 37.666 38.000 -0.398 0.000 1.057 286 I HN 0.230 nan 8.210 nan 0.000 0.413 287 R N 0.745 121.197 120.500 -0.081 0.000 2.073 287 R HA -0.186 4.154 4.340 -0.000 0.000 0.229 287 R C 2.234 178.542 176.300 0.014 0.000 1.120 287 R CA 1.775 57.860 56.100 -0.025 0.000 0.967 287 R CB -0.223 30.061 30.300 -0.026 0.000 0.862 287 R HN 0.563 nan 8.270 nan 0.000 0.436 288 E N -0.042 120.157 120.200 -0.003 0.000 2.110 288 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 288 E C 1.748 178.394 176.600 0.078 0.000 0.988 288 E CA 1.276 57.701 56.400 0.041 0.000 0.804 288 E CB -0.156 29.553 29.700 0.014 0.000 0.745 288 E HN 0.264 nan 8.360 nan 0.000 0.458 289 A N 1.589 124.421 122.820 0.021 0.000 1.873 289 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 289 A C 1.979 179.586 177.584 0.038 0.000 1.186 289 A CA 1.574 53.623 52.037 0.020 0.000 0.616 289 A CB -0.703 18.277 19.000 -0.033 0.000 0.823 289 A HN 0.263 nan 8.150 nan 0.000 0.442 290 N N -1.093 117.623 118.700 0.027 0.000 2.060 290 N HA -0.234 4.506 4.740 -0.000 0.000 0.195 290 N C 1.549 177.100 175.510 0.068 0.000 1.028 290 N CA 2.038 55.113 53.050 0.042 0.000 0.861 290 N CB -0.739 37.770 38.487 0.036 0.000 1.029 290 N HN 0.711 nan 8.380 nan 0.000 0.428 291 Y N 1.420 121.717 120.300 -0.006 0.000 2.133 291 Y HA -0.112 4.438 4.550 -0.000 0.000 0.287 291 Y C 2.435 178.343 175.900 0.014 0.000 1.134 291 Y CA 1.750 59.850 58.100 0.001 0.000 1.133 291 Y CB -0.300 38.157 38.460 -0.005 0.000 0.987 291 Y HN 0.146 nan 8.280 nan 0.000 0.502 292 E N -0.960 119.287 120.200 0.078 0.000 2.267 292 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 292 E C 1.513 178.091 176.600 -0.037 0.000 0.998 292 E CA 1.648 58.052 56.400 0.007 0.000 0.830 292 E CB -0.011 29.747 29.700 0.098 0.000 0.751 292 E HN 0.528 nan 8.360 nan 0.000 0.491 293 T N -0.750 113.792 114.554 -0.020 0.000 2.953 293 T HA -0.033 4.317 4.350 -0.000 0.000 0.247 293 T C 1.799 176.504 174.700 0.008 0.000 1.029 293 T CA 1.199 63.309 62.100 0.017 0.000 1.144 293 T CB -0.223 68.673 68.868 0.047 0.000 0.870 293 T HN 0.145 nan 8.240 nan 0.000 0.446 294 T N 2.466 116.989 114.554 -0.051 0.000 2.759 294 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 294 T C 2.389 177.030 174.700 -0.099 0.000 1.042 294 T CA 1.634 63.685 62.100 -0.081 0.000 1.140 294 T CB -0.458 68.335 68.868 -0.125 0.000 0.864 294 T HN 0.551 nan 8.240 nan 0.000 0.455 295 S N 1.696 117.238 115.700 -0.264 0.000 2.399 295 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 295 S C 1.942 176.490 174.600 -0.086 0.000 1.022 295 S CA 1.103 59.130 58.200 -0.288 0.000 0.983 295 S CB -0.654 62.217 63.200 -0.548 0.000 0.803 295 S HN 0.495 nan 8.310 nan 0.000 0.480 296 V N -1.889 118.024 119.914 -0.002 0.000 3.421 296 V HA 0.432 4.552 4.120 -0.000 0.000 0.316 296 V C 0.358 176.573 176.094 0.202 0.000 1.347 296 V CA -1.057 61.288 62.300 0.074 0.000 1.183 296 V CB -1.869 29.997 31.823 0.073 0.000 1.092 296 V HN 0.420 nan 8.190 nan 0.000 0.433 297 Y N 2.595 122.939 120.300 0.074 0.000 2.632 297 Y HA 0.457 5.006 4.550 -0.000 0.000 0.329 297 Y C 1.415 177.468 175.900 0.255 0.000 1.174 297 Y CA 0.862 59.026 58.100 0.105 0.000 1.469 297 Y CB 0.355 38.840 38.460 0.042 0.000 1.242 297 Y HN 0.609 nan 8.280 nan 0.000 0.540 298 G N 4.648 113.103 108.800 -0.574 0.000 2.143 298 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.249 298 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.249 298 G C -0.161 174.295 174.900 -0.741 0.000 0.981 298 G CA 0.265 44.947 45.100 -0.697 0.000 0.665 298 G HN 0.693 nan 8.290 nan 0.000 0.528 299 F N -0.627 119.252 119.950 -0.118 0.000 2.526 299 F HA 0.441 4.968 4.527 -0.000 0.000 0.379 299 F C 1.294 177.114 175.800 0.034 0.000 1.506 299 F CA -0.128 57.864 58.000 -0.013 0.000 1.076 299 F CB 0.592 39.575 39.000 -0.029 0.000 1.746 299 F HN 0.154 nan 8.300 nan 0.000 0.520 300 G N -1.397 107.488 108.800 0.142 0.000 3.189 300 G HA2 0.013 3.973 3.960 -0.000 0.000 0.225 300 G HA3 0.013 3.973 3.960 -0.000 0.000 0.225 300 G C 0.876 175.819 174.900 0.072 0.000 1.159 300 G CA 0.117 45.269 45.100 0.085 0.000 0.763 300 G HN 0.391 nan 8.290 nan 0.000 0.549 301 H N 1.383 120.484 119.070 0.051 0.000 2.357 301 H HA -0.010 4.546 4.556 -0.000 0.000 0.301 301 H C 0.084 175.566 175.328 0.257 0.000 1.082 301 H CA 1.549 57.652 56.048 0.092 0.000 1.342 301 H CB -0.739 29.014 29.762 -0.015 0.000 1.389 301 H HN 0.284 nan 8.280 nan 0.000 0.511 302 P HA -0.179 nan 4.420 nan 0.000 0.215 302 P C 1.254 178.792 177.300 0.396 0.000 1.163 302 P CA 1.356 64.692 63.100 0.393 0.000 0.894 302 P CB -0.067 31.781 31.700 0.246 0.000 0.791 303 L N -2.817 118.556 121.223 0.249 0.000 2.083 303 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 303 L C 2.692 179.644 176.870 0.137 0.000 1.083 303 L CA 1.573 56.523 54.840 0.183 0.000 0.752 303 L CB -1.426 40.708 42.059 0.125 0.000 0.899 303 L HN -0.065 nan 8.230 nan 0.000 0.433 304 Y N -0.604 119.704 120.300 0.014 0.000 2.145 304 Y HA -0.319 4.231 4.550 -0.000 0.000 0.286 304 Y C 2.498 178.333 175.900 -0.107 0.000 1.145 304 Y CA 1.547 59.594 58.100 -0.089 0.000 1.148 304 Y CB -0.319 38.010 38.460 -0.219 0.000 0.981 304 Y HN -0.003 nan 8.280 nan 0.000 0.507 305 Y N 0.512 120.769 120.300 -0.071 0.000 2.333 305 Y HA -0.224 4.326 4.550 -0.000 0.000 0.290 305 Y C 2.258 177.904 175.900 -0.423 0.000 1.144 305 Y CA 1.862 59.786 58.100 -0.294 0.000 1.228 305 Y CB -0.640 37.620 38.460 -0.333 0.000 0.985 305 Y HN 0.346 nan 8.280 nan 0.000 0.542 306 D N -0.268 120.051 120.400 -0.135 0.000 2.149 306 D HA -0.229 4.411 4.640 -0.000 0.000 0.198 306 D C 2.086 178.341 176.300 -0.075 0.000 0.990 306 D CA 1.480 55.456 54.000 -0.039 0.000 0.839 306 D CB -0.311 40.625 40.800 0.226 0.000 0.948 306 D HN 0.323 nan 8.370 nan 0.000 0.460 307 N N -0.390 118.215 118.700 -0.159 0.000 2.270 307 N HA -0.124 4.616 4.740 -0.000 0.000 0.181 307 N C 1.685 177.089 175.510 -0.176 0.000 1.016 307 N CA 0.834 53.788 53.050 -0.160 0.000 0.870 307 N CB 0.208 38.578 38.487 -0.196 0.000 0.979 307 N HN 0.126 nan 8.380 nan 0.000 0.431 308 V N 1.774 121.486 119.914 -0.336 0.000 2.358 308 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 308 V C 2.364 178.348 176.094 -0.184 0.000 1.047 308 V CA 1.177 63.222 62.300 -0.426 0.000 1.035 308 V CB -0.375 31.087 31.823 -0.601 0.000 0.658 308 V HN 0.279 nan 8.190 nan 0.000 0.452 309 I N 0.574 121.105 120.570 -0.065 0.000 2.179 309 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 309 I C 2.308 178.428 176.117 0.005 0.000 1.088 309 I CA 1.473 62.777 61.300 0.007 0.000 1.357 309 I CB -0.673 37.350 38.000 0.038 0.000 1.051 309 I HN 0.319 nan 8.210 nan 0.000 0.409 310 N N 0.444 119.147 118.700 0.006 0.000 2.289 310 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 310 N C 1.900 177.430 175.510 0.033 0.000 1.016 310 N CA 1.358 54.423 53.050 0.024 0.000 0.872 310 N CB -0.529 37.973 38.487 0.025 0.000 0.973 310 N HN 0.480 nan 8.380 nan 0.000 0.433 311 C N 0.712 120.044 119.300 0.052 0.000 2.543 311 C HA 0.134 4.594 4.460 -0.000 0.000 0.281 311 C C 2.667 177.701 174.990 0.073 0.000 1.276 311 C CA 0.032 59.105 59.018 0.091 0.000 1.700 311 C CB -1.103 26.773 27.740 0.226 0.000 2.093 311 C HN 0.364 nan 8.230 nan 0.000 0.488 312 L N 0.646 121.914 121.223 0.076 0.000 2.129 312 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 312 L C 1.985 178.867 176.870 0.020 0.000 1.087 312 L CA 1.361 56.220 54.840 0.032 0.000 0.757 312 L CB -0.567 41.487 42.059 -0.008 0.000 0.896 312 L HN 0.398 nan 8.230 nan 0.000 0.434 313 R N 0.949 121.459 120.500 0.017 0.000 4.624 313 R HA 0.109 4.449 4.340 -0.000 0.000 0.214 313 R C 0.712 177.023 176.300 0.020 0.000 2.026 313 R CA 0.360 56.470 56.100 0.017 0.000 1.676 313 R CB -0.801 29.510 30.300 0.018 0.000 1.291 313 R HN 0.304 nan 8.270 nan 0.000 0.739 314 G N 1.705 110.517 108.800 0.019 0.000 2.216 314 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.263 314 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.263 314 G C -0.262 174.647 174.900 0.016 0.000 0.837 314 G CA 0.669 45.778 45.100 0.016 0.000 1.227 314 G HN 0.429 nan 8.290 nan 0.000 0.407 315 D N -0.943 119.468 120.400 0.018 0.000 3.106 315 D HA 0.182 4.822 4.640 -0.000 0.000 0.216 315 D C 1.683 177.993 176.300 0.017 0.000 1.540 315 D CA 1.426 55.437 54.000 0.019 0.000 1.389 315 D CB -0.009 40.806 40.800 0.024 0.000 1.080 315 D HN 0.688 nan 8.370 nan 0.000 0.270 316 C N 0.119 119.431 119.300 0.020 0.000 2.871 316 C HA 0.796 5.256 4.460 -0.000 0.000 0.351 316 C C 0.133 175.130 174.990 0.011 0.000 1.338 316 C CA -0.912 58.117 59.018 0.018 0.000 1.686 316 C CB 1.822 29.577 27.740 0.025 0.000 2.135 316 C HN 0.134 nan 8.230 nan 0.000 0.476 317 E N 1.038 121.239 120.200 0.001 0.000 2.250 317 E HA 0.498 4.848 4.350 -0.000 0.000 0.265 317 E C -2.484 174.106 176.600 -0.016 0.000 1.033 317 E CA -1.200 55.184 56.400 -0.026 0.000 0.888 317 E CB 0.873 30.549 29.700 -0.039 0.000 1.151 317 E HN 0.522 nan 8.360 nan 0.000 0.412 318 P HA 0.057 nan 4.420 nan 0.000 0.275 318 P C 0.231 177.526 177.300 -0.007 0.000 1.227 318 P CA -0.005 63.083 63.100 -0.021 0.000 0.781 318 P CB 0.787 32.334 31.700 -0.254 0.000 0.906 319 E N 0.691 120.904 120.200 0.022 0.000 2.085 319 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 319 E C -0.175 176.439 176.600 0.023 0.000 0.994 319 E CA 1.358 57.778 56.400 0.032 0.000 0.801 319 E CB 0.074 29.786 29.700 0.020 0.000 0.743 319 E HN 0.466 nan 8.360 nan 0.000 0.453 320 T N 2.194 116.782 114.554 0.057 0.000 3.068 320 T HA 0.096 4.446 4.350 -0.000 0.000 0.364 320 T C -0.593 174.128 174.700 0.035 0.000 1.161 320 T CA -0.781 61.349 62.100 0.050 0.000 1.155 320 T CB 0.895 69.813 68.868 0.082 0.000 1.060 320 T HN 0.132 nan 8.240 nan 0.000 0.513 321 D N 1.463 121.830 120.400 -0.055 0.000 2.506 321 D HA 0.386 5.026 4.640 -0.000 0.000 0.272 321 D C 1.633 177.889 176.300 -0.073 0.000 1.214 321 D CA -0.518 53.397 54.000 -0.143 0.000 1.067 321 D CB 0.274 40.961 40.800 -0.188 0.000 1.117 321 D HN 0.300 nan 8.370 nan 0.000 0.578 322 G N -0.457 108.289 108.800 -0.090 0.000 2.421 322 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 322 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 322 G C 1.562 176.441 174.900 -0.035 0.000 1.171 322 G CA 0.414 45.481 45.100 -0.055 0.000 0.775 322 G HN 0.474 nan 8.290 nan 0.000 0.543 323 R N 0.070 120.548 120.500 -0.036 0.000 2.127 323 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 323 R C 2.408 178.722 176.300 0.024 0.000 1.134 323 R CA 1.318 57.415 56.100 -0.006 0.000 0.975 323 R CB -0.155 30.140 30.300 -0.008 0.000 0.865 323 R HN 0.391 nan 8.270 nan 0.000 0.447 324 E N 0.011 120.219 120.200 0.014 0.000 2.107 324 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 324 E C 1.917 178.535 176.600 0.030 0.000 0.982 324 E CA 1.352 57.771 56.400 0.032 0.000 0.809 324 E CB -0.268 29.442 29.700 0.016 0.000 0.756 324 E HN 0.356 nan 8.360 nan 0.000 0.459 325 G N 0.282 109.091 108.800 0.015 0.000 2.422 325 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 325 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 325 G C 1.463 176.395 174.900 0.053 0.000 1.140 325 G CA 0.427 45.537 45.100 0.016 0.000 0.775 325 G HN 0.273 nan 8.290 nan 0.000 0.545 326 L N -0.355 120.912 121.223 0.072 0.000 2.362 326 L HA -0.033 4.307 4.340 -0.000 0.000 0.219 326 L C 2.913 179.912 176.870 0.215 0.000 1.134 326 L CA 0.632 55.573 54.840 0.168 0.000 0.807 326 L CB -0.080 42.063 42.059 0.141 0.000 0.927 326 L HN 0.239 nan 8.230 nan 0.000 0.447 327 Q N -0.032 119.838 119.800 0.117 0.000 2.020 327 Q HA -0.153 4.187 4.340 -0.000 0.000 0.198 327 Q C 2.480 178.503 176.000 0.039 0.000 0.974 327 Q CA 2.060 57.910 55.803 0.079 0.000 0.829 327 Q CB -0.099 28.686 28.738 0.080 0.000 0.894 327 Q HN 0.490 nan 8.270 nan 0.000 0.433 328 S N -0.473 115.253 115.700 0.043 0.000 2.423 328 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 328 S C 1.821 176.421 174.600 -0.000 0.000 1.014 328 S CA 0.922 59.130 58.200 0.013 0.000 0.965 328 S CB -0.367 62.841 63.200 0.014 0.000 0.785 328 S HN 0.353 nan 8.310 nan 0.000 0.495 329 L N 2.121 123.382 121.223 0.062 0.000 2.056 329 L HA 0.227 4.567 4.340 -0.000 0.000 0.207 329 L C 2.694 179.591 176.870 0.044 0.000 1.078 329 L CA 1.616 56.519 54.840 0.106 0.000 0.749 329 L CB -1.331 40.858 42.059 0.215 0.000 0.901 329 L HN 0.335 nan 8.230 nan 0.000 0.433 330 A N -0.237 122.558 122.820 -0.042 0.000 1.865 330 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 330 A C 2.270 179.631 177.584 -0.373 0.000 1.191 330 A CA 2.239 53.968 52.037 -0.514 0.000 0.623 330 A CB -1.044 17.601 19.000 -0.592 0.000 0.826 330 A HN 0.504 nan 8.150 nan 0.000 0.444 331 L N -0.789 120.291 121.223 -0.238 0.000 2.046 331 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 331 L C 2.605 179.313 176.870 -0.270 0.000 1.077 331 L CA 1.145 55.841 54.840 -0.239 0.000 0.747 331 L CB -0.626 41.332 42.059 -0.169 0.000 0.896 331 L HN 0.386 nan 8.230 nan 0.000 0.432 332 L N -0.804 120.270 121.223 -0.250 0.000 2.042 332 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 332 L C 2.608 179.205 176.870 -0.455 0.000 1.076 332 L CA 1.535 56.143 54.840 -0.387 0.000 0.749 332 L CB -0.838 41.031 42.059 -0.318 0.000 0.893 332 L HN 0.273 nan 8.230 nan 0.000 0.432 333 T N -0.333 114.041 114.554 -0.300 0.000 2.737 333 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 333 T C 2.043 176.589 174.700 -0.257 0.000 1.038 333 T CA 1.179 63.140 62.100 -0.230 0.000 1.144 333 T CB -0.229 68.491 68.868 -0.247 0.000 0.866 333 T HN 0.427 nan 8.240 nan 0.000 0.434 334 A N 1.293 123.920 122.820 -0.323 0.000 1.908 334 A HA -0.051 4.268 4.320 -0.000 0.000 0.218 334 A C 2.291 179.710 177.584 -0.275 0.000 1.181 334 A CA 1.301 53.160 52.037 -0.296 0.000 0.627 334 A CB -0.871 17.946 19.000 -0.305 0.000 0.818 334 A HN 0.513 nan 8.150 nan 0.000 0.445 335 I N -1.737 118.645 120.570 -0.314 0.000 2.208 335 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 335 I C 2.403 178.422 176.117 -0.163 0.000 1.097 335 I CA 1.344 62.441 61.300 -0.339 0.000 1.363 335 I CB -0.367 37.317 38.000 -0.527 0.000 1.051 335 I HN 0.354 nan 8.210 nan 0.000 0.413 336 Y N 0.978 121.126 120.300 -0.253 0.000 2.263 336 Y HA -0.094 4.455 4.550 -0.000 0.000 0.292 336 Y C 2.706 178.465 175.900 -0.235 0.000 1.130 336 Y CA 0.909 58.889 58.100 -0.200 0.000 1.179 336 Y CB -0.777 37.602 38.460 -0.135 0.000 0.998 336 Y HN 0.100 nan 8.280 nan 0.000 0.532 337 R N -0.863 119.593 120.500 -0.073 0.000 2.075 337 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 337 R C 2.654 178.836 176.300 -0.197 0.000 1.126 337 R CA 1.435 57.448 56.100 -0.145 0.000 0.963 337 R CB -0.545 29.661 30.300 -0.158 0.000 0.858 337 R HN 0.135 nan 8.270 nan 0.000 0.435 338 S N 0.455 116.003 115.700 -0.253 0.000 2.356 338 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 338 S C 2.060 176.400 174.600 -0.434 0.000 1.032 338 S CA 1.301 59.268 58.200 -0.389 0.000 1.005 338 S CB -0.134 62.766 63.200 -0.500 0.000 0.867 338 S HN 0.441 nan 8.310 nan 0.000 0.449 339 A N 1.582 124.210 122.820 -0.319 0.000 1.972 339 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 339 A C 2.224 179.711 177.584 -0.161 0.000 1.169 339 A CA 1.550 53.444 52.037 -0.239 0.000 0.635 339 A CB -0.654 18.287 19.000 -0.100 0.000 0.810 339 A HN 0.620 nan 8.150 nan 0.000 0.446 340 R N -0.652 119.750 120.500 -0.163 0.000 2.062 340 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 340 R C 0.691 176.919 176.300 -0.121 0.000 1.128 340 R CA 1.696 57.712 56.100 -0.140 0.000 0.960 340 R CB -0.126 30.063 30.300 -0.185 0.000 0.855 340 R HN 0.385 nan 8.270 nan 0.000 0.432 341 D N -1.335 118.976 120.400 -0.148 0.000 2.367 341 D HA 0.121 4.761 4.640 -0.000 0.000 0.207 341 D C 0.655 176.897 176.300 -0.096 0.000 1.034 341 D CA 0.968 54.901 54.000 -0.111 0.000 0.861 341 D CB 0.781 41.513 40.800 -0.114 0.000 0.943 341 D HN 0.491 nan 8.370 nan 0.000 0.515 342 G N 0.768 109.475 108.800 -0.156 0.000 2.225 342 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.264 342 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.264 342 G C -0.049 174.867 174.900 0.026 0.000 1.060 342 G CA 0.361 45.415 45.100 -0.076 0.000 0.833 342 G HN 0.312 nan 8.290 nan 0.000 0.498 343 V N -0.555 119.294 119.914 -0.107 0.000 3.049 343 V HA 0.653 4.773 4.120 -0.000 0.000 0.309 343 V C 0.720 176.793 176.094 -0.034 0.000 1.148 343 V CA -0.951 61.366 62.300 0.028 0.000 0.990 343 V CB 2.007 33.814 31.823 -0.026 0.000 1.039 343 V HN 0.627 nan 8.190 nan 0.000 0.430 344 R N 3.767 124.334 120.500 0.111 0.000 2.489 344 R HA 0.310 4.649 4.340 -0.000 0.000 0.287 344 R C -1.068 175.191 176.300 -0.068 0.000 1.053 344 R CA -0.043 56.095 56.100 0.063 0.000 1.036 344 R CB 0.346 30.679 30.300 0.056 0.000 0.966 344 R HN 0.518 nan 8.270 nan 0.000 0.432 345 I N 7.492 127.983 120.570 -0.131 0.000 2.378 345 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 345 I C -2.168 173.855 176.117 -0.156 0.000 0.992 345 I CA -2.712 58.496 61.300 -0.152 0.000 1.154 345 I CB 1.484 39.363 38.000 -0.202 0.000 1.315 345 I HN 0.656 nan 8.210 nan 0.000 0.448 346 P HA 0.543 nan 4.420 nan 0.000 0.287 346 P C -1.055 176.148 177.300 -0.161 0.000 1.279 346 P CA -0.647 62.371 63.100 -0.137 0.000 0.867 346 P CB 2.119 33.760 31.700 -0.099 0.000 1.127 347 L N 1.815 122.941 121.223 -0.162 0.000 2.322 347 L HA 0.560 4.900 4.340 -0.000 0.000 0.269 347 L C -1.882 174.918 176.870 -0.115 0.000 1.012 347 L CA -2.197 52.540 54.840 -0.171 0.000 0.815 347 L CB 1.263 43.207 42.059 -0.192 0.000 1.295 347 L HN 0.291 nan 8.230 nan 0.000 0.438 348 P HA 0.267 nan 4.420 nan 0.000 0.277 348 P C -0.675 176.537 177.300 -0.146 0.000 1.240 348 P CA -0.486 62.546 63.100 -0.113 0.000 0.798 348 P CB 0.676 32.357 31.700 -0.032 0.000 0.979 349 L N 1.382 122.444 121.223 -0.268 0.000 2.482 349 L HA 0.097 4.436 4.340 -0.000 0.000 0.273 349 L C 1.196 178.049 176.870 -0.028 0.000 1.228 349 L CA -0.028 54.650 54.840 -0.270 0.000 0.827 349 L CB -0.156 41.484 42.059 -0.697 0.000 1.099 349 L HN 0.349 nan 8.230 nan 0.000 0.494 350 D N 0.000 120.412 120.400 0.021 0.000 6.856 350 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 350 D CA 0.000 54.059 54.000 0.099 0.000 0.868 350 D CB 0.000 40.831 40.800 0.051 0.000 0.688 350 D HN 0.000 nan 8.370 nan 0.000 0.683