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 3edn_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTINVFHYDA FTNKPNXGNP AGIVLDADGL TEEEXQRIAE KVGFNETSFV DATA SEQUENCE LSSEVADIRX RYFTPGYEXD LCGHGTVGTI YALRERGLLE EKASLTIETK DATA SEQUENCE AGILPIQIGV NENGETFIKX RQTAPQFKDF AGSKEELAHS IGLEVNDLDV DATA SEQUENCE SLPIVYGSTG NWTVIVPVKN LDVCERXKPN NEVFPSVLKE IPNASIHPIC DATA SEQUENCE LETYDEKVHX HGRHFSSAYA GTIEDPVTGT ASGVXGAYYA TYVEKDFDHE DATA SEQUENCE XELIVEQGQE IHKDGRVTVY VTKDVESEKL QIDIAGTAVY VKEFEVLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.591 176.600 -0.014 0.000 0.988 2 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 2 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 3 T N 3.315 117.861 114.554 -0.014 0.000 2.770 3 T HA 0.455 4.811 4.350 0.009 0.000 0.297 3 T C -0.250 174.434 174.700 -0.027 0.000 0.997 3 T CA -0.647 61.440 62.100 -0.021 0.000 0.949 3 T CB 0.299 69.157 68.868 -0.016 0.000 0.941 3 T HN 0.238 nan 8.240 nan 0.000 0.457 4 I N 3.505 124.047 120.570 -0.045 0.000 2.354 4 I HA 0.315 4.491 4.170 0.009 0.000 0.292 4 I C 0.413 176.461 176.117 -0.115 0.000 0.989 4 I CA -1.085 60.184 61.300 -0.052 0.000 1.188 4 I CB 1.112 39.091 38.000 -0.036 0.000 1.342 4 I HN 0.576 nan 8.210 nan 0.000 0.457 5 N N 4.594 123.238 118.700 -0.094 0.000 2.470 5 N HA 0.351 5.097 4.740 0.009 0.000 0.268 5 N C -0.736 174.634 175.510 -0.233 0.000 1.136 5 N CA -0.278 52.664 53.050 -0.180 0.000 0.961 5 N CB 1.459 39.905 38.487 -0.069 0.000 1.067 5 N HN 0.285 nan 8.380 nan 0.000 0.468 6 V N 3.668 123.271 119.914 -0.518 0.000 2.417 6 V HA 0.381 4.506 4.120 0.009 0.000 0.291 6 V C -0.435 175.360 176.094 -0.498 0.000 1.024 6 V CA -0.673 61.310 62.300 -0.528 0.000 0.861 6 V CB 0.524 31.817 31.823 -0.884 0.000 0.985 6 V HN 0.501 nan 8.190 nan 0.000 0.436 7 F N 2.940 122.860 119.950 -0.050 0.000 2.397 7 F HA 0.468 5.000 4.527 0.008 0.000 0.331 7 F C 0.465 176.476 175.800 0.351 0.000 1.090 7 F CA -0.315 57.803 58.000 0.196 0.000 1.065 7 F CB 1.028 40.225 39.000 0.329 0.000 1.184 7 F HN 0.531 nan 8.300 nan 0.000 0.499 8 H N 3.140 122.465 119.070 0.425 0.000 2.708 8 H HA 0.363 4.925 4.556 0.009 0.000 0.320 8 H C -1.717 173.736 175.328 0.209 0.000 0.991 8 H CA -0.745 55.551 56.048 0.414 0.000 1.243 8 H CB 0.700 30.740 29.762 0.464 0.000 1.446 8 H HN 0.563 nan 8.280 nan 0.000 0.502 9 Y N 2.721 123.198 120.300 0.295 0.000 2.429 9 Y HA 0.170 4.725 4.550 0.009 0.000 0.342 9 Y C -0.175 175.782 175.900 0.094 0.000 1.004 9 Y CA -0.905 57.241 58.100 0.077 0.000 1.075 9 Y CB 1.655 40.180 38.460 0.109 0.000 1.214 9 Y HN 0.691 nan 8.280 nan 0.000 0.455 10 D N 1.755 122.184 120.400 0.048 0.000 2.249 10 D HA 0.533 5.179 4.640 0.009 0.000 0.246 10 D C -0.528 175.766 176.300 -0.010 0.000 1.114 10 D CA -0.023 53.999 54.000 0.036 0.000 0.854 10 D CB 1.256 42.033 40.800 -0.037 0.000 1.132 10 D HN 0.639 nan 8.370 nan 0.000 0.461 11 A N 2.080 124.887 122.820 -0.021 0.000 2.293 11 A HA 0.539 4.864 4.320 0.009 0.000 0.302 11 A C -0.247 177.263 177.584 -0.125 0.000 1.119 11 A CA -0.413 51.495 52.037 -0.214 0.000 0.823 11 A CB 0.040 18.831 19.000 -0.347 0.000 1.097 11 A HN 0.590 nan 8.150 nan 0.000 0.491 12 F N -0.826 119.128 119.950 0.005 0.000 3.043 12 F HA -0.142 4.390 4.527 0.008 0.000 0.290 12 F C 0.608 176.395 175.800 -0.022 0.000 0.844 12 F CA 1.504 59.502 58.000 -0.003 0.000 1.184 12 F CB -1.978 37.018 39.000 -0.007 0.000 1.246 12 F HN 0.876 nan 8.300 nan 0.000 0.536 13 T N -1.515 113.085 114.554 0.076 0.000 2.840 13 T HA 0.494 4.849 4.350 0.009 0.000 0.317 13 T C 0.195 174.884 174.700 -0.020 0.000 1.401 13 T CA -0.159 61.961 62.100 0.035 0.000 1.028 13 T CB 1.704 70.582 68.868 0.018 0.000 1.317 13 T HN 0.024 nan 8.240 nan 0.000 0.495 14 N N 0.886 119.584 118.700 -0.004 0.000 2.205 14 N HA 0.291 5.037 4.740 0.009 0.000 0.201 14 N C -0.508 174.995 175.510 -0.011 0.000 1.128 14 N CA 0.221 53.266 53.050 -0.009 0.000 0.867 14 N CB 0.327 38.829 38.487 0.025 0.000 0.996 14 N HN 0.424 nan 8.380 nan 0.000 0.503 15 K N 0.893 121.283 120.400 -0.018 0.000 2.292 15 K HA 0.417 4.742 4.320 0.009 0.000 0.257 15 K C -2.654 173.919 176.600 -0.045 0.000 0.940 15 K CA -2.067 54.207 56.287 -0.021 0.000 0.811 15 K CB 1.776 34.269 32.500 -0.012 0.000 1.120 15 K HN -0.046 nan 8.250 nan 0.000 0.428 16 P HA -0.111 nan 4.420 nan 0.000 0.262 16 P C -0.320 176.925 177.300 -0.090 0.000 1.182 16 P CA 0.439 63.476 63.100 -0.105 0.000 0.761 16 P CB 0.333 31.976 31.700 -0.096 0.000 0.795 20 N N 2.256 120.957 118.700 0.002 0.000 2.457 20 N HA 0.503 5.248 4.740 0.009 0.000 0.250 20 N C -2.565 172.922 175.510 -0.038 0.000 0.982 20 N CA -1.692 51.300 53.050 -0.097 0.000 0.941 20 N CB 1.906 40.265 38.487 -0.212 0.000 1.120 20 N HN 0.155 nan 8.380 nan 0.000 0.505 21 P HA 0.126 nan 4.420 nan 0.000 0.267 21 P C -1.309 175.979 177.300 -0.021 0.000 1.205 21 P CA -0.317 62.642 63.100 -0.235 0.000 0.765 21 P CB 0.671 31.778 31.700 -0.988 0.000 0.828 22 A N 3.501 126.416 122.820 0.159 0.000 2.310 22 A HA 0.639 4.965 4.320 0.009 0.000 0.304 22 A C 0.509 178.320 177.584 0.378 0.000 1.231 22 A CA -0.628 51.556 52.037 0.245 0.000 0.799 22 A CB 0.676 19.779 19.000 0.172 0.000 1.162 22 A HN 0.539 nan 8.150 nan 0.000 0.486 23 G N 1.162 110.236 108.800 0.457 0.000 2.432 23 G HA2 0.549 4.515 3.960 0.009 0.000 0.257 23 G HA3 0.549 4.515 3.960 0.009 0.000 0.257 23 G C -0.498 174.455 174.900 0.089 0.000 1.238 23 G CA -0.231 45.076 45.100 0.345 0.000 0.838 23 G HN 0.702 nan 8.290 nan 0.000 0.547 24 I N 1.233 121.831 120.570 0.046 0.000 2.571 24 I HA 0.201 4.376 4.170 0.009 0.000 0.289 24 I C -0.678 175.379 176.117 -0.100 0.000 1.115 24 I CA -0.874 60.392 61.300 -0.057 0.000 1.045 24 I CB 2.648 40.676 38.000 0.048 0.000 1.238 24 I HN 0.129 nan 8.210 nan 0.000 0.424 25 V N 6.746 126.484 119.914 -0.293 0.000 2.347 25 V HA 0.270 4.396 4.120 0.009 0.000 0.280 25 V C 0.977 177.042 176.094 -0.048 0.000 1.021 25 V CA -0.337 61.876 62.300 -0.145 0.000 0.847 25 V CB 1.500 33.215 31.823 -0.180 0.000 0.990 25 V HN 0.680 nan 8.190 nan 0.000 0.444 26 L N 2.179 123.411 121.223 0.014 0.000 2.217 26 L HA 0.124 4.469 4.340 0.009 0.000 0.211 26 L C 0.647 177.510 176.870 -0.011 0.000 1.107 26 L CA 1.137 55.956 54.840 -0.035 0.000 0.783 26 L CB 0.135 42.144 42.059 -0.084 0.000 0.919 26 L HN 0.641 nan 8.230 nan 0.000 0.442 27 D N -0.512 119.905 120.400 0.027 0.000 2.386 27 D HA 0.321 4.967 4.640 0.009 0.000 0.247 27 D C -0.055 176.283 176.300 0.063 0.000 1.336 27 D CA -0.167 53.853 54.000 0.033 0.000 0.976 27 D CB 1.708 42.521 40.800 0.021 0.000 1.257 27 D HN -0.003 nan 8.370 nan 0.000 0.570 28 A N 3.082 125.957 122.820 0.091 0.000 2.423 28 A HA 0.134 4.460 4.320 0.009 0.000 0.246 28 A C 1.211 178.832 177.584 0.061 0.000 1.278 28 A CA -0.164 51.951 52.037 0.129 0.000 0.903 28 A CB 0.194 19.358 19.000 0.275 0.000 0.997 28 A HN 0.377 nan 8.150 nan 0.000 0.510 29 D N 0.529 120.952 120.400 0.038 0.000 2.351 29 D HA -0.086 4.560 4.640 0.009 0.000 0.216 29 D C 1.728 178.032 176.300 0.007 0.000 0.968 29 D CA 1.423 55.433 54.000 0.017 0.000 0.899 29 D CB -0.079 40.727 40.800 0.011 0.000 0.907 29 D HN 0.481 nan 8.370 nan 0.000 0.514 30 G N -0.495 108.310 108.800 0.009 0.000 3.042 30 G HA2 0.195 4.160 3.960 0.009 0.000 0.212 30 G HA3 0.195 4.160 3.960 0.009 0.000 0.212 30 G C 0.535 175.426 174.900 -0.014 0.000 1.166 30 G CA -0.140 44.960 45.100 -0.001 0.000 0.767 30 G HN 0.157 nan 8.290 nan 0.000 0.546 31 L N 1.315 122.524 121.223 -0.023 0.000 2.334 31 L HA 0.467 4.812 4.340 0.009 0.000 0.273 31 L C 0.720 177.539 176.870 -0.085 0.000 1.013 31 L CA -0.990 53.813 54.840 -0.062 0.000 0.816 31 L CB 2.015 44.023 42.059 -0.086 0.000 1.278 31 L HN 0.048 nan 8.230 nan 0.000 0.431 32 T N -3.318 111.177 114.554 -0.100 0.000 2.847 32 T HA 0.104 4.460 4.350 0.009 0.000 0.279 32 T C 0.892 175.493 174.700 -0.166 0.000 0.984 32 T CA -0.584 61.457 62.100 -0.098 0.000 0.988 32 T CB 1.643 70.467 68.868 -0.073 0.000 1.040 32 T HN 0.679 nan 8.240 nan 0.000 0.528 33 E N 0.400 120.533 120.200 -0.111 0.000 2.085 33 E HA -0.252 4.104 4.350 0.009 0.000 0.194 33 E C 1.794 178.266 176.600 -0.213 0.000 0.994 33 E CA 1.863 58.195 56.400 -0.113 0.000 0.801 33 E CB -0.243 29.486 29.700 0.049 0.000 0.743 33 E HN 0.922 nan 8.360 nan 0.000 0.453 34 E N 0.383 120.504 120.200 -0.132 0.000 2.077 34 E HA -0.143 4.212 4.350 0.009 0.000 0.193 34 E C 0.445 176.930 176.600 -0.192 0.000 0.989 34 E CA 0.652 56.977 56.400 -0.126 0.000 0.800 34 E CB 0.085 29.745 29.700 -0.067 0.000 0.746 34 E HN 0.306 nan 8.360 nan 0.000 0.452 38 R N 0.916 121.303 120.500 -0.188 0.000 2.115 38 R HA 0.225 4.571 4.340 0.009 0.000 0.230 38 R C 1.724 177.990 176.300 -0.057 0.000 1.111 38 R CA 1.785 57.830 56.100 -0.091 0.000 0.976 38 R CB -0.592 29.662 30.300 -0.076 0.000 0.870 38 R HN 0.530 nan 8.270 nan 0.000 0.445 39 I N 0.079 120.616 120.570 -0.056 0.000 2.252 39 I HA -0.222 3.954 4.170 0.009 0.000 0.245 39 I C 2.234 178.383 176.117 0.054 0.000 1.102 39 I CA 1.374 62.691 61.300 0.028 0.000 1.385 39 I CB -0.394 37.689 38.000 0.140 0.000 1.064 39 I HN 0.209 nan 8.210 nan 0.000 0.414 40 A N 0.109 122.989 122.820 0.100 0.000 1.908 40 A HA -0.256 4.069 4.320 0.009 0.000 0.218 40 A C 2.353 179.964 177.584 0.045 0.000 1.181 40 A CA 1.807 53.915 52.037 0.118 0.000 0.627 40 A CB -0.537 18.591 19.000 0.213 0.000 0.818 40 A HN 0.418 nan 8.150 nan 0.000 0.445 41 E N 0.472 120.682 120.200 0.018 0.000 2.072 41 E HA -0.178 4.177 4.350 0.009 0.000 0.191 41 E C 1.906 178.505 176.600 -0.002 0.000 0.985 41 E CA 1.461 57.867 56.400 0.009 0.000 0.801 41 E CB -0.207 29.495 29.700 0.003 0.000 0.750 41 E HN 0.672 nan 8.360 nan 0.000 0.452 42 K N 0.050 120.446 120.400 -0.006 0.000 2.057 42 K HA -0.067 4.258 4.320 0.009 0.000 0.206 42 K C 2.294 178.880 176.600 -0.022 0.000 1.050 42 K CA 1.216 57.499 56.287 -0.007 0.000 0.935 42 K CB -0.055 32.447 32.500 0.004 0.000 0.715 42 K HN -0.002 nan 8.250 nan 0.000 0.439 43 V N 0.282 120.169 119.914 -0.045 0.000 2.343 43 V HA -0.161 3.964 4.120 0.009 0.000 0.247 43 V C 1.722 177.654 176.094 -0.270 0.000 1.051 43 V CA 2.066 64.269 62.300 -0.163 0.000 1.036 43 V CB -0.879 30.797 31.823 -0.244 0.000 0.654 43 V HN 0.726 nan 8.190 nan 0.000 0.451 44 G N -1.295 107.440 108.800 -0.108 0.000 2.179 44 G HA2 -0.260 3.706 3.960 0.009 0.000 0.260 44 G HA3 -0.260 3.706 3.960 0.009 0.000 0.260 44 G C 0.044 175.035 174.900 0.151 0.000 0.977 44 G CA 0.146 45.245 45.100 -0.001 0.000 0.641 44 G HN 0.309 nan 8.290 nan 0.000 0.533 45 F N 1.620 121.581 119.950 0.019 0.000 2.490 45 F HA 0.278 4.812 4.527 0.011 0.000 0.336 45 F C 1.856 177.686 175.800 0.051 0.000 1.178 45 F CA -0.793 57.215 58.000 0.013 0.000 1.301 45 F CB 0.231 39.231 39.000 0.001 0.000 1.175 45 F HN 0.262 nan 8.300 nan 0.000 0.593 46 N N 0.009 118.868 118.700 0.265 0.000 2.205 46 N HA -0.201 4.545 4.740 0.009 0.000 0.186 46 N C 0.001 175.638 175.510 0.213 0.000 1.015 46 N CA 1.533 54.698 53.050 0.191 0.000 0.862 46 N CB 0.091 38.666 38.487 0.146 0.000 0.986 46 N HN 0.585 nan 8.380 nan 0.000 0.429 47 E N -1.214 119.156 120.200 0.284 0.000 2.335 47 E HA 0.278 4.634 4.350 0.009 0.000 0.280 47 E C -1.561 175.187 176.600 0.247 0.000 0.918 47 E CA -0.533 56.007 56.400 0.233 0.000 0.765 47 E CB 1.898 31.689 29.700 0.153 0.000 1.218 47 E HN 0.122 nan 8.360 nan 0.000 0.425 48 T N 2.015 116.713 114.554 0.239 0.000 2.824 48 T HA 0.471 4.827 4.350 0.009 0.000 0.282 48 T C -0.621 174.139 174.700 0.100 0.000 0.993 48 T CA -0.469 61.701 62.100 0.116 0.000 0.967 48 T CB 1.424 70.311 68.868 0.032 0.000 0.960 48 T HN 0.263 nan 8.240 nan 0.000 0.441 49 S N 1.881 117.512 115.700 -0.115 0.000 2.593 49 S HA 0.765 5.241 4.470 0.009 0.000 0.297 49 S C -1.115 173.236 174.600 -0.416 0.000 1.112 49 S CA -0.657 57.512 58.200 -0.051 0.000 1.043 49 S CB 0.628 63.842 63.200 0.024 0.000 1.054 49 S HN 0.535 nan 8.310 nan 0.000 0.516 50 F N 0.980 120.935 119.950 0.008 0.000 2.507 50 F HA 0.428 4.961 4.527 0.010 0.000 0.328 50 F C -0.301 175.468 175.800 -0.050 0.000 1.136 50 F CA -0.881 57.120 58.000 0.002 0.000 0.930 50 F CB 1.395 40.424 39.000 0.049 0.000 1.166 50 F HN 0.173 nan 8.300 nan 0.000 0.436 51 V N 5.475 125.431 119.914 0.069 0.000 2.432 51 V HA 0.476 4.601 4.120 0.009 0.000 0.275 51 V C -0.074 176.043 176.094 0.038 0.000 1.043 51 V CA -0.403 61.907 62.300 0.015 0.000 0.925 51 V CB 1.141 32.948 31.823 -0.026 0.000 0.985 51 V HN 0.571 nan 8.190 nan 0.000 0.466 52 L N 2.922 124.155 121.223 0.017 0.000 2.327 52 L HA 0.556 4.902 4.340 0.009 0.000 0.258 52 L C 0.264 177.134 176.870 0.000 0.000 1.024 52 L CA -0.488 54.363 54.840 0.018 0.000 0.825 52 L CB 2.381 44.453 42.059 0.021 0.000 1.386 52 L HN 0.490 nan 8.230 nan 0.000 0.417 53 S N 0.266 115.966 115.700 0.001 0.000 2.585 53 S HA 0.392 4.868 4.470 0.009 0.000 0.273 53 S C -0.257 174.340 174.600 -0.006 0.000 1.339 53 S CA -0.299 57.898 58.200 -0.004 0.000 1.028 53 S CB 1.142 64.340 63.200 -0.003 0.000 0.906 53 S HN 0.545 nan 8.310 nan 0.000 0.528 54 S N 0.476 116.171 115.700 -0.008 0.000 2.541 54 S HA 0.346 4.822 4.470 0.009 0.000 0.280 54 S C 0.058 174.655 174.600 -0.006 0.000 1.112 54 S CA -0.692 57.504 58.200 -0.007 0.000 0.925 54 S CB 1.018 64.213 63.200 -0.008 0.000 1.067 54 S HN 0.612 nan 8.310 nan 0.000 0.479 55 E N 2.364 122.562 120.200 -0.004 0.000 2.474 55 E HA 0.071 4.426 4.350 0.009 0.000 0.194 55 E C 1.418 178.016 176.600 -0.004 0.000 1.041 55 E CA 0.737 57.135 56.400 -0.004 0.000 0.874 55 E CB 0.437 30.135 29.700 -0.003 0.000 0.914 55 E HN 0.611 nan 8.360 nan 0.000 0.498 56 V N -3.952 115.961 119.914 -0.003 0.000 3.398 56 V HA 0.697 4.823 4.120 0.009 0.000 0.298 56 V C 0.467 176.560 176.094 -0.002 0.000 1.496 56 V CA 0.120 62.419 62.300 -0.002 0.000 1.044 56 V CB 0.398 32.221 31.823 -0.000 0.000 0.880 56 V HN 0.028 nan 8.190 nan 0.000 0.443 57 A N -0.326 122.491 122.820 -0.004 0.000 2.588 57 A HA 0.641 4.967 4.320 0.009 0.000 0.290 57 A C 0.191 177.770 177.584 -0.009 0.000 1.136 57 A CA 0.254 52.288 52.037 -0.005 0.000 0.681 57 A CB 0.856 19.855 19.000 -0.002 0.000 1.282 57 A HN 0.002 nan 8.150 nan 0.000 0.421 58 D N -0.222 120.171 120.400 -0.011 0.000 2.097 58 D HA -0.016 4.630 4.640 0.009 0.000 0.195 58 D C 0.889 177.178 176.300 -0.019 0.000 0.989 58 D CA 2.555 56.545 54.000 -0.016 0.000 0.827 58 D CB -0.094 40.694 40.800 -0.020 0.000 0.966 58 D HN 0.642 nan 8.370 nan 0.000 0.456 59 I N -3.614 116.946 120.570 -0.018 0.000 3.279 59 I HA 0.541 4.716 4.170 0.009 0.000 0.315 59 I C -0.514 175.592 176.117 -0.019 0.000 1.187 59 I CA -1.216 60.072 61.300 -0.021 0.000 0.953 59 I CB 2.934 40.917 38.000 -0.029 0.000 1.279 59 I HN -0.339 nan 8.210 nan 0.000 0.465 63 Y N 1.472 121.752 120.300 -0.033 0.000 2.376 63 Y HA 0.608 5.163 4.550 0.009 0.000 0.340 63 Y C -0.552 175.241 175.900 -0.178 0.000 0.965 63 Y CA -0.710 57.411 58.100 0.035 0.000 1.078 63 Y CB 1.499 39.946 38.460 -0.023 0.000 1.193 63 Y HN 0.349 nan 8.280 nan 0.000 0.452 64 F N 0.808 120.953 119.950 0.324 0.000 2.556 64 F HA 0.508 5.040 4.527 0.009 0.000 0.314 64 F C 0.379 176.238 175.800 0.098 0.000 1.106 64 F CA -1.077 57.040 58.000 0.195 0.000 0.911 64 F CB 2.233 41.357 39.000 0.207 0.000 1.190 64 F HN 0.477 nan 8.300 nan 0.000 0.448 65 T N -0.733 113.864 114.554 0.072 0.000 2.788 65 T HA 0.296 4.652 4.350 0.009 0.000 0.280 65 T C -2.080 172.606 174.700 -0.023 0.000 0.984 65 T CA -1.786 60.267 62.100 -0.078 0.000 0.972 65 T CB 1.314 69.895 68.868 -0.479 0.000 1.039 65 T HN 0.279 nan 8.240 nan 0.000 0.530 66 P HA 0.083 nan 4.420 nan 0.000 0.221 66 P C 1.258 178.556 177.300 -0.004 0.000 1.145 66 P CA 1.113 64.216 63.100 0.006 0.000 0.795 66 P CB -0.247 31.459 31.700 0.010 0.000 0.775 67 G N -3.190 105.560 108.800 -0.082 0.000 2.781 67 G HA2 0.211 4.177 3.960 0.009 0.000 0.208 67 G HA3 0.211 4.177 3.960 0.009 0.000 0.208 67 G C -0.194 174.817 174.900 0.186 0.000 1.099 67 G CA 0.188 45.318 45.100 0.050 0.000 0.776 67 G HN 0.305 nan 8.290 nan 0.000 0.532 68 Y N -1.806 118.614 120.300 0.200 0.000 2.656 68 Y HA 0.714 5.270 4.550 0.009 0.000 0.334 68 Y C -0.495 175.527 175.900 0.203 0.000 1.179 68 Y CA -1.917 56.309 58.100 0.210 0.000 1.050 68 Y CB 0.659 39.217 38.460 0.164 0.000 1.308 68 Y HN 0.007 nan 8.280 nan 0.000 0.456 72 L N -0.795 120.373 121.223 -0.090 0.000 2.466 72 L HA 0.839 5.185 4.340 0.009 0.000 0.258 72 L C -1.334 175.184 176.870 -0.586 0.000 0.973 72 L CA -0.764 53.866 54.840 -0.349 0.000 0.826 72 L CB 2.706 44.672 42.059 -0.155 0.000 1.372 72 L HN 0.045 nan 8.230 nan 0.000 0.409 73 C N 2.288 121.006 119.300 -0.970 0.000 2.892 73 C HA 0.650 5.115 4.460 0.009 0.000 0.360 73 C C 1.395 176.145 174.990 -0.400 0.000 1.054 73 C CA 0.328 58.972 59.018 -0.622 0.000 1.326 73 C CB 0.603 27.929 27.740 -0.691 0.000 1.806 73 C HN 1.190 nan 8.230 nan 0.000 0.490 74 G N 3.522 112.243 108.800 -0.131 0.000 2.459 74 G HA2 -0.213 3.752 3.960 0.009 0.000 0.217 74 G HA3 -0.213 3.752 3.960 0.009 0.000 0.217 74 G C 1.559 176.495 174.900 0.059 0.000 1.183 74 G CA 1.597 46.714 45.100 0.027 0.000 0.776 74 G HN 0.997 nan 8.290 nan 0.000 0.552 75 H N 0.715 119.826 119.070 0.069 0.000 2.387 75 H HA 0.008 4.569 4.556 0.010 0.000 0.299 75 H C 2.577 177.849 175.328 -0.093 0.000 1.090 75 H CA 1.544 57.549 56.048 -0.071 0.000 1.332 75 H CB -0.940 28.869 29.762 0.079 0.000 1.386 75 H HN 0.278 nan 8.280 nan 0.000 0.516 76 G N 0.504 108.938 108.800 -0.609 0.000 2.422 76 G HA2 -0.237 3.728 3.960 0.009 0.000 0.218 76 G HA3 -0.237 3.728 3.960 0.009 0.000 0.218 76 G C 1.674 176.544 174.900 -0.050 0.000 1.146 76 G CA 1.262 46.176 45.100 -0.309 0.000 0.769 76 G HN 0.491 nan 8.290 nan 0.000 0.547 77 T N 0.777 115.328 114.554 -0.006 0.000 2.777 77 T HA -0.084 4.271 4.350 0.009 0.000 0.266 77 T C 2.573 177.273 174.700 -0.001 0.000 1.040 77 T CA 1.139 63.282 62.100 0.072 0.000 1.141 77 T CB -0.222 68.703 68.868 0.095 0.000 0.868 77 T HN 0.057 nan 8.240 nan 0.000 0.444 78 V N 1.472 121.345 119.914 -0.068 0.000 2.261 78 V HA -0.129 3.997 4.120 0.009 0.000 0.246 78 V C 2.877 178.922 176.094 -0.081 0.000 1.047 78 V CA 2.106 64.341 62.300 -0.109 0.000 1.015 78 V CB -1.361 30.248 31.823 -0.357 0.000 0.642 78 V HN 0.596 nan 8.190 nan 0.000 0.446 79 G N -0.799 107.937 108.800 -0.107 0.000 2.418 79 G HA2 -0.234 3.731 3.960 0.009 0.000 0.217 79 G HA3 -0.234 3.731 3.960 0.009 0.000 0.217 79 G C 1.702 176.550 174.900 -0.087 0.000 1.158 79 G CA 1.552 46.624 45.100 -0.045 0.000 0.771 79 G HN 0.476 nan 8.290 nan 0.000 0.545 80 T N 1.574 116.084 114.554 -0.073 0.000 2.737 80 T HA -0.030 4.325 4.350 0.009 0.000 0.265 80 T C 2.377 177.003 174.700 -0.124 0.000 1.038 80 T CA 0.796 62.830 62.100 -0.109 0.000 1.144 80 T CB -0.069 68.767 68.868 -0.054 0.000 0.866 80 T HN 0.075 nan 8.240 nan 0.000 0.434 81 I N 0.398 120.931 120.570 -0.061 0.000 2.226 81 I HA -0.118 4.058 4.170 0.009 0.000 0.245 81 I C 2.161 178.229 176.117 -0.081 0.000 1.100 81 I CA 1.365 62.628 61.300 -0.062 0.000 1.374 81 I CB -1.215 36.772 38.000 -0.020 0.000 1.057 81 I HN 0.281 nan 8.210 nan 0.000 0.413 82 Y N 1.991 122.196 120.300 -0.159 0.000 2.165 82 Y HA -0.271 4.285 4.550 0.010 0.000 0.286 82 Y C 2.645 178.392 175.900 -0.256 0.000 1.155 82 Y CA 2.177 60.188 58.100 -0.148 0.000 1.164 82 Y CB -0.126 38.286 38.460 -0.079 0.000 0.978 82 Y HN 0.129 nan 8.280 nan 0.000 0.513 83 A N 0.150 122.773 122.820 -0.329 0.000 1.877 83 A HA -0.165 4.161 4.320 0.009 0.000 0.216 83 A C 2.257 179.603 177.584 -0.397 0.000 1.186 83 A CA 1.785 53.405 52.037 -0.696 0.000 0.620 83 A CB -1.160 17.162 19.000 -1.130 0.000 0.822 83 A HN 0.547 nan 8.150 nan 0.000 0.443 84 L N -0.990 120.050 121.223 -0.305 0.000 2.042 84 L HA -0.229 4.116 4.340 0.009 0.000 0.210 84 L C 2.829 179.575 176.870 -0.206 0.000 1.076 84 L CA 1.986 56.689 54.840 -0.227 0.000 0.749 84 L CB -0.459 41.500 42.059 -0.166 0.000 0.893 84 L HN 0.496 nan 8.230 nan 0.000 0.432 85 R N 0.393 120.757 120.500 -0.226 0.000 2.073 85 R HA -0.231 4.115 4.340 0.009 0.000 0.234 85 R C 2.259 178.416 176.300 -0.237 0.000 1.134 85 R CA 1.879 57.842 56.100 -0.228 0.000 0.952 85 R CB -0.205 29.930 30.300 -0.275 0.000 0.850 85 R HN 0.356 nan 8.270 nan 0.000 0.433 86 E N 0.256 120.282 120.200 -0.290 0.000 2.118 86 E HA -0.207 4.149 4.350 0.009 0.000 0.195 86 E C 1.504 178.029 176.600 -0.126 0.000 0.992 86 E CA 1.290 57.569 56.400 -0.202 0.000 0.804 86 E CB 0.130 29.779 29.700 -0.086 0.000 0.741 86 E HN 0.343 nan 8.360 nan 0.000 0.458 87 R N -1.088 119.325 120.500 -0.144 0.000 2.317 87 R HA 0.131 4.476 4.340 0.009 0.000 0.208 87 R C 0.890 177.122 176.300 -0.112 0.000 0.914 87 R CA 0.462 56.486 56.100 -0.127 0.000 1.060 87 R CB 0.644 30.833 30.300 -0.185 0.000 1.015 87 R HN 0.283 nan 8.270 nan 0.000 0.498 88 G N 1.382 110.112 108.800 -0.117 0.000 2.176 88 G HA2 -0.254 3.712 3.960 0.009 0.000 0.252 88 G HA3 -0.254 3.712 3.960 0.009 0.000 0.252 88 G C 0.456 175.304 174.900 -0.088 0.000 1.024 88 G CA -0.030 45.013 45.100 -0.095 0.000 0.755 88 G HN 0.318 nan 8.290 nan 0.000 0.507 89 L N -1.237 119.924 121.223 -0.104 0.000 2.585 89 L HA 0.444 4.789 4.340 0.009 0.000 0.226 89 L C 1.262 178.084 176.870 -0.081 0.000 1.113 89 L CA 0.177 54.962 54.840 -0.090 0.000 0.876 89 L CB 0.164 42.159 42.059 -0.107 0.000 1.072 89 L HN 0.228 nan 8.230 nan 0.000 0.468 90 L N 0.042 121.212 121.223 -0.089 0.000 2.342 90 L HA 0.306 4.652 4.340 0.009 0.000 0.271 90 L C 0.340 177.167 176.870 -0.071 0.000 1.008 90 L CA -0.589 54.205 54.840 -0.077 0.000 0.818 90 L CB 2.349 44.356 42.059 -0.088 0.000 1.296 90 L HN -0.026 nan 8.230 nan 0.000 0.427 91 E N 2.385 122.550 120.200 -0.058 0.000 2.480 91 E HA -0.108 4.248 4.350 0.009 0.000 0.258 91 E C -0.290 176.272 176.600 -0.063 0.000 0.984 91 E CA 0.088 56.456 56.400 -0.053 0.000 0.930 91 E CB 0.568 30.242 29.700 -0.042 0.000 0.936 91 E HN 0.419 nan 8.360 nan 0.000 0.466 92 E N 4.855 125.015 120.200 -0.066 0.000 2.081 92 E HA 0.037 4.392 4.350 0.009 0.000 0.270 92 E C -0.958 175.601 176.600 -0.069 0.000 1.180 92 E CA 0.249 56.603 56.400 -0.078 0.000 0.926 92 E CB 0.311 29.964 29.700 -0.078 0.000 1.035 92 E HN 0.276 nan 8.360 nan 0.000 0.418 93 K N 2.106 122.462 120.400 -0.073 0.000 2.477 93 K HA 0.409 4.735 4.320 0.009 0.000 0.255 93 K C -0.107 176.450 176.600 -0.072 0.000 0.952 93 K CA -0.566 55.684 56.287 -0.062 0.000 0.826 93 K CB 1.803 34.275 32.500 -0.048 0.000 1.331 93 K HN 0.357 nan 8.250 nan 0.000 0.437 94 A N 0.734 123.517 122.820 -0.063 0.000 2.206 94 A HA 0.023 4.348 4.320 0.009 0.000 0.211 94 A C 0.349 177.907 177.584 -0.044 0.000 1.158 94 A CA 0.887 52.883 52.037 -0.069 0.000 0.761 94 A CB -0.182 18.788 19.000 -0.051 0.000 0.801 94 A HN 0.578 nan 8.150 nan 0.000 0.473 95 S N -0.975 114.705 115.700 -0.033 0.000 2.537 95 S HA 0.712 5.187 4.470 0.009 0.000 0.270 95 S C -0.857 173.731 174.600 -0.020 0.000 1.142 95 S CA -0.338 57.851 58.200 -0.018 0.000 0.870 95 S CB 1.148 64.343 63.200 -0.008 0.000 1.112 95 S HN 1.110 nan 8.310 nan 0.000 0.466 96 L N -0.816 120.399 121.223 -0.013 0.000 2.630 96 L HA 0.990 5.336 4.340 0.009 0.000 0.258 96 L C -0.883 175.985 176.870 -0.004 0.000 1.072 96 L CA -0.917 53.915 54.840 -0.014 0.000 0.885 96 L CB 1.627 43.673 42.059 -0.022 0.000 1.502 96 L HN 0.856 nan 8.230 nan 0.000 0.406 97 T N -1.282 113.270 114.554 -0.004 0.000 2.887 97 T HA 0.795 5.150 4.350 0.009 0.000 0.288 97 T C -0.590 174.113 174.700 0.004 0.000 1.021 97 T CA -0.478 61.623 62.100 0.003 0.000 1.000 97 T CB 1.642 70.511 68.868 0.002 0.000 1.034 97 T HN 0.610 nan 8.240 nan 0.000 0.467 98 I N 1.684 122.262 120.570 0.014 0.000 2.418 98 I HA 0.352 4.527 4.170 0.009 0.000 0.287 98 I C 0.172 176.301 176.117 0.020 0.000 1.008 98 I CA -0.812 60.497 61.300 0.016 0.000 1.104 98 I CB 1.986 40.008 38.000 0.036 0.000 1.264 98 I HN 0.771 nan 8.210 nan 0.000 0.438 99 E N 5.532 125.736 120.200 0.007 0.000 2.290 99 E HA 0.326 4.682 4.350 0.009 0.000 0.277 99 E C -0.598 176.006 176.600 0.007 0.000 1.035 99 E CA -0.176 56.229 56.400 0.008 0.000 0.873 99 E CB 0.981 30.681 29.700 -0.000 0.000 1.029 99 E HN 0.699 nan 8.360 nan 0.000 0.419 100 T N 0.808 115.379 114.554 0.028 0.000 2.887 100 T HA 0.322 4.678 4.350 0.009 0.000 0.292 100 T C 0.753 175.475 174.700 0.036 0.000 1.087 100 T CA -0.872 61.252 62.100 0.040 0.000 1.009 100 T CB 1.399 70.351 68.868 0.140 0.000 1.203 100 T HN 0.435 nan 8.240 nan 0.000 0.518 101 K N 0.170 120.593 120.400 0.037 0.000 2.152 101 K HA 0.026 4.351 4.320 0.009 0.000 0.206 101 K C 2.112 178.731 176.600 0.032 0.000 1.048 101 K CA 1.385 57.688 56.287 0.027 0.000 0.933 101 K CB -0.387 32.125 32.500 0.020 0.000 0.721 101 K HN 0.692 nan 8.250 nan 0.000 0.447 102 A N 0.757 123.606 122.820 0.048 0.000 2.251 102 A HA 0.293 4.618 4.320 0.009 0.000 0.209 102 A C 0.681 178.282 177.584 0.027 0.000 1.187 102 A CA 0.754 52.812 52.037 0.034 0.000 0.823 102 A CB 0.080 19.102 19.000 0.036 0.000 0.846 102 A HN 0.368 nan 8.150 nan 0.000 0.486 103 G N -1.352 107.466 108.800 0.031 0.000 2.361 103 G HA2 0.196 4.161 3.960 0.009 0.000 0.331 103 G HA3 0.196 4.161 3.960 0.009 0.000 0.331 103 G C -0.934 173.983 174.900 0.028 0.000 1.324 103 G CA -0.759 44.355 45.100 0.023 0.000 0.984 103 G HN 0.307 nan 8.290 nan 0.000 0.586 104 I N 0.905 121.487 120.570 0.020 0.000 2.325 104 I HA 0.353 4.529 4.170 0.009 0.000 0.291 104 I C 0.275 176.405 176.117 0.022 0.000 1.019 104 I CA -0.438 60.874 61.300 0.020 0.000 1.302 104 I CB 0.963 38.970 38.000 0.012 0.000 1.401 104 I HN 0.264 nan 8.210 nan 0.000 0.485 105 L N 8.791 130.033 121.223 0.030 0.000 2.264 105 L HA 0.438 4.784 4.340 0.009 0.000 0.289 105 L C -2.383 174.501 176.870 0.023 0.000 1.044 105 L CA -1.943 52.916 54.840 0.031 0.000 0.807 105 L CB 0.669 42.758 42.059 0.050 0.000 1.192 105 L HN 0.286 nan 8.230 nan 0.000 0.425 106 P HA 0.288 nan 4.420 nan 0.000 0.281 106 P C -0.854 176.457 177.300 0.018 0.000 1.252 106 P CA -0.169 62.938 63.100 0.012 0.000 0.778 106 P CB 0.965 32.668 31.700 0.005 0.000 0.895 107 I N 3.038 123.620 120.570 0.020 0.000 2.509 107 I HA 0.352 4.527 4.170 0.009 0.000 0.293 107 I C 0.124 176.259 176.117 0.031 0.000 1.020 107 I CA -0.906 60.413 61.300 0.033 0.000 1.088 107 I CB 1.884 39.903 38.000 0.032 0.000 1.267 107 I HN 0.273 nan 8.210 nan 0.000 0.430 108 Q N 5.539 125.377 119.800 0.063 0.000 2.306 108 Q HA 0.704 5.049 4.340 0.009 0.000 0.265 108 Q C -0.795 175.251 176.000 0.078 0.000 1.022 108 Q CA -0.653 55.195 55.803 0.075 0.000 0.853 108 Q CB 3.085 31.893 28.738 0.118 0.000 1.327 108 Q HN 0.521 nan 8.270 nan 0.000 0.449 109 I N 0.017 120.544 120.570 -0.072 0.000 2.582 109 I HA 0.811 4.986 4.170 0.009 0.000 0.292 109 I C 0.137 175.906 176.117 -0.579 0.000 1.066 109 I CA -0.714 60.396 61.300 -0.316 0.000 1.053 109 I CB 2.466 40.342 38.000 -0.207 0.000 1.241 109 I HN 0.735 nan 8.210 nan 0.000 0.421 110 G N 4.017 112.038 108.800 -1.298 0.000 2.650 110 G HA2 0.591 4.557 3.960 0.009 0.000 0.310 110 G HA3 0.591 4.557 3.960 0.009 0.000 0.310 110 G C -1.870 172.541 174.900 -0.816 0.000 1.270 110 G CA -0.401 44.132 45.100 -0.945 0.000 0.810 110 G HN 0.289 nan 8.290 nan 0.000 0.493 111 V N 1.863 121.651 119.914 -0.211 0.000 2.459 111 V HA 0.440 4.565 4.120 0.009 0.000 0.295 111 V C -0.064 176.249 176.094 0.365 0.000 1.029 111 V CA -0.903 61.436 62.300 0.065 0.000 0.874 111 V CB 1.286 33.140 31.823 0.052 0.000 0.985 111 V HN 0.956 nan 8.190 nan 0.000 0.438 112 N N 2.983 121.932 118.700 0.415 0.000 2.405 112 N HA 0.201 4.947 4.740 0.009 0.000 0.269 112 N C 0.672 176.300 175.510 0.197 0.000 1.249 112 N CA -0.582 52.693 53.050 0.376 0.000 0.974 112 N CB 0.462 39.148 38.487 0.331 0.000 1.204 112 N HN 0.585 nan 8.380 nan 0.000 0.565 113 E N -1.244 119.033 120.200 0.129 0.000 2.160 113 E HA -0.209 4.147 4.350 0.009 0.000 0.195 113 E C 0.439 177.086 176.600 0.078 0.000 0.991 113 E CA 1.115 57.567 56.400 0.085 0.000 0.810 113 E CB -0.219 29.511 29.700 0.050 0.000 0.742 113 E HN 0.574 nan 8.360 nan 0.000 0.466 114 N N -0.614 118.138 118.700 0.087 0.000 2.461 114 N HA -0.019 4.727 4.740 0.009 0.000 0.188 114 N C 0.679 176.239 175.510 0.082 0.000 1.134 114 N CA 0.836 53.931 53.050 0.075 0.000 0.878 114 N CB 0.597 39.127 38.487 0.071 0.000 0.972 114 N HN 0.224 nan 8.380 nan 0.000 0.456 115 G N -0.221 108.638 108.800 0.099 0.000 2.157 115 G HA2 -0.260 3.706 3.960 0.009 0.000 0.248 115 G HA3 -0.260 3.706 3.960 0.009 0.000 0.248 115 G C -0.309 174.652 174.900 0.102 0.000 0.979 115 G CA 0.220 45.374 45.100 0.089 0.000 0.650 115 G HN 0.493 nan 8.290 nan 0.000 0.529 116 E N 0.393 120.673 120.200 0.133 0.000 2.250 116 E HA 0.563 4.918 4.350 0.009 0.000 0.269 116 E C 0.040 176.750 176.600 0.184 0.000 1.018 116 E CA -0.448 56.048 56.400 0.159 0.000 0.873 116 E CB 0.909 30.706 29.700 0.162 0.000 1.134 116 E HN 0.064 nan 8.360 nan 0.000 0.403 117 T N 2.646 117.321 114.554 0.201 0.000 2.799 117 T HA 0.189 4.544 4.350 0.009 0.000 0.296 117 T C -0.465 174.377 174.700 0.236 0.000 0.947 117 T CA -0.126 62.050 62.100 0.126 0.000 1.141 117 T CB -0.353 68.548 68.868 0.055 0.000 0.891 117 T HN 0.286 nan 8.240 nan 0.000 0.533 118 F N 3.339 123.386 119.950 0.161 0.000 2.425 118 F HA 0.777 5.309 4.527 0.008 0.000 0.331 118 F C -0.736 175.144 175.800 0.133 0.000 1.085 118 F CA -1.935 56.160 58.000 0.160 0.000 1.028 118 F CB 0.612 39.708 39.000 0.159 0.000 1.177 118 F HN 0.175 nan 8.300 nan 0.000 0.487 119 I N 3.401 124.228 120.570 0.428 0.000 2.389 119 I HA 0.435 4.610 4.170 0.009 0.000 0.288 119 I C -0.262 176.080 176.117 0.375 0.000 0.999 119 I CA -0.683 60.795 61.300 0.297 0.000 1.129 119 I CB 1.206 39.302 38.000 0.160 0.000 1.288 119 I HN 0.852 nan 8.210 nan 0.000 0.444 123 Q N 1.003 120.790 119.800 -0.020 0.000 2.286 123 Q HA 0.555 4.900 4.340 0.009 0.000 0.250 123 Q C -0.412 175.556 176.000 -0.054 0.000 1.021 123 Q CA -1.183 54.596 55.803 -0.040 0.000 0.930 123 Q CB 1.586 30.294 28.738 -0.049 0.000 1.266 123 Q HN 0.665 nan 8.270 nan 0.000 0.491 124 T N 0.854 115.359 114.554 -0.082 0.000 2.904 124 T HA 0.383 4.738 4.350 0.009 0.000 0.290 124 T C -0.169 174.469 174.700 -0.104 0.000 1.018 124 T CA -0.557 61.489 62.100 -0.092 0.000 1.075 124 T CB 0.942 69.739 68.868 -0.120 0.000 0.986 124 T HN 0.640 nan 8.240 nan 0.000 0.523 125 A N 4.342 127.112 122.820 -0.084 0.000 2.565 125 A HA 0.338 4.663 4.320 0.009 0.000 0.237 125 A C -1.918 175.585 177.584 -0.136 0.000 1.053 125 A CA -0.971 51.020 52.037 -0.076 0.000 0.755 125 A CB -0.577 18.395 19.000 -0.046 0.000 0.980 125 A HN 0.562 nan 8.150 nan 0.000 0.506 126 P HA 0.149 nan 4.420 nan 0.000 0.271 126 P C -0.889 176.211 177.300 -0.334 0.000 1.216 126 P CA 0.259 63.170 63.100 -0.314 0.000 0.771 126 P CB 0.592 32.127 31.700 -0.275 0.000 0.864 127 Q N 1.648 121.159 119.800 -0.482 0.000 2.342 127 Q HA 0.619 4.964 4.340 0.009 0.000 0.267 127 Q C -1.016 174.824 176.000 -0.266 0.000 1.038 127 Q CA -0.446 55.210 55.803 -0.246 0.000 0.832 127 Q CB 1.664 30.313 28.738 -0.149 0.000 1.323 127 Q HN 0.367 nan 8.270 nan 0.000 0.448 128 F N 0.629 120.792 119.950 0.355 0.000 2.576 128 F HA 0.551 5.083 4.527 0.008 0.000 0.313 128 F C -0.317 175.724 175.800 0.401 0.000 1.078 128 F CA -0.813 57.455 58.000 0.447 0.000 0.921 128 F CB 1.950 41.191 39.000 0.401 0.000 1.232 128 F HN 0.197 nan 8.300 nan 0.000 0.459 129 K N 1.284 122.046 120.400 0.602 0.000 2.468 129 K HA 0.327 4.653 4.320 0.009 0.000 0.252 129 K C -1.759 175.082 176.600 0.401 0.000 0.932 129 K CA -1.149 55.361 56.287 0.372 0.000 0.794 129 K CB 2.221 34.807 32.500 0.143 0.000 1.241 129 K HN 0.417 nan 8.250 nan 0.000 0.428 130 D N 1.645 122.206 120.400 0.268 0.000 2.443 130 D HA -0.032 4.613 4.640 0.009 0.000 0.239 130 D C -0.570 175.886 176.300 0.261 0.000 1.136 130 D CA 0.288 54.409 54.000 0.202 0.000 0.879 130 D CB 0.341 41.206 40.800 0.109 0.000 1.195 130 D HN 0.261 nan 8.370 nan 0.000 0.443 131 F N 1.572 121.536 119.950 0.023 0.000 2.444 131 F HA 0.371 4.904 4.527 0.010 0.000 0.360 131 F C 0.613 176.414 175.800 0.002 0.000 1.106 131 F CA -0.704 57.269 58.000 -0.045 0.000 1.170 131 F CB 0.798 39.643 39.000 -0.259 0.000 1.113 131 F HN 0.306 nan 8.300 nan 0.000 0.521 132 A N 4.932 127.419 122.820 -0.555 0.000 2.390 132 A HA 0.453 4.779 4.320 0.009 0.000 0.232 132 A C 1.181 178.368 177.584 -0.663 0.000 1.233 132 A CA 0.323 52.085 52.037 -0.459 0.000 0.907 132 A CB -0.864 18.015 19.000 -0.203 0.000 0.967 132 A HN 0.871 nan 8.150 nan 0.000 0.512 133 G N -0.250 107.742 108.800 -1.347 0.000 2.485 133 G HA2 0.348 4.314 3.960 0.009 0.000 0.260 133 G HA3 0.348 4.314 3.960 0.009 0.000 0.260 133 G C 0.262 174.880 174.900 -0.469 0.000 1.459 133 G CA 0.411 45.009 45.100 -0.836 0.000 1.060 133 G HN 0.413 nan 8.290 nan 0.000 0.546 134 S N -0.993 114.672 115.700 -0.058 0.000 2.465 134 S HA 0.207 4.682 4.470 0.009 0.000 0.279 134 S C 1.269 175.990 174.600 0.202 0.000 1.201 134 S CA -0.473 57.758 58.200 0.052 0.000 1.053 134 S CB 0.782 64.002 63.200 0.033 0.000 0.953 134 S HN 0.492 nan 8.310 nan 0.000 0.488 135 K N 3.336 123.828 120.400 0.154 0.000 2.148 135 K HA -0.099 4.227 4.320 0.009 0.000 0.204 135 K C 1.537 178.095 176.600 -0.070 0.000 1.050 135 K CA 1.362 57.711 56.287 0.102 0.000 0.942 135 K CB -0.009 32.530 32.500 0.065 0.000 0.724 135 K HN 0.595 nan 8.250 nan 0.000 0.446 136 E N 1.240 121.366 120.200 -0.124 0.000 2.031 136 E HA -0.163 4.193 4.350 0.009 0.000 0.193 136 E C 1.777 177.993 176.600 -0.641 0.000 0.994 136 E CA 1.328 57.506 56.400 -0.371 0.000 0.800 136 E CB 0.039 29.616 29.700 -0.205 0.000 0.752 136 E HN 0.281 nan 8.360 nan 0.000 0.447 137 E N -0.028 120.024 120.200 -0.247 0.000 2.110 137 E HA -0.184 4.172 4.350 0.009 0.000 0.193 137 E C 2.018 178.564 176.600 -0.090 0.000 0.988 137 E CA 0.693 57.029 56.400 -0.106 0.000 0.804 137 E CB -0.100 29.626 29.700 0.042 0.000 0.745 137 E HN 0.094 nan 8.360 nan 0.000 0.458 138 L N 1.059 122.228 121.223 -0.089 0.000 2.017 138 L HA -0.151 4.195 4.340 0.009 0.000 0.208 138 L C 2.229 179.005 176.870 -0.156 0.000 1.073 138 L CA 2.115 56.859 54.840 -0.159 0.000 0.745 138 L CB -0.682 41.194 42.059 -0.304 0.000 0.894 138 L HN 0.043 nan 8.230 nan 0.000 0.432 139 A N -1.184 121.529 122.820 -0.178 0.000 1.908 139 A HA -0.272 4.053 4.320 0.009 0.000 0.218 139 A C 2.126 179.720 177.584 0.016 0.000 1.181 139 A CA 2.013 53.989 52.037 -0.103 0.000 0.627 139 A CB -1.223 17.714 19.000 -0.105 0.000 0.818 139 A HN 0.758 nan 8.150 nan 0.000 0.445 140 H N -0.062 119.012 119.070 0.006 0.000 2.423 140 H HA -0.081 4.480 4.556 0.009 0.000 0.297 140 H C 2.576 177.917 175.328 0.022 0.000 1.075 140 H CA 1.107 57.162 56.048 0.012 0.000 1.342 140 H CB 0.018 29.792 29.762 0.019 0.000 1.395 140 H HN 0.694 nan 8.280 nan 0.000 0.530 141 S N 1.387 117.176 115.700 0.148 0.000 2.474 141 S HA -0.097 4.379 4.470 0.009 0.000 0.235 141 S C 1.709 176.408 174.600 0.166 0.000 0.997 141 S CA 1.060 59.371 58.200 0.185 0.000 0.949 141 S CB -0.591 62.758 63.200 0.249 0.000 0.766 141 S HN 0.625 nan 8.310 nan 0.000 0.517 142 I N -3.294 117.313 120.570 0.061 0.000 3.974 142 I HA 0.616 4.791 4.170 0.009 0.000 0.334 142 I C 1.111 177.216 176.117 -0.020 0.000 1.437 142 I CA -0.102 61.188 61.300 -0.017 0.000 1.113 142 I CB -0.218 37.817 38.000 0.058 0.000 1.063 142 I HN 0.274 nan 8.210 nan 0.000 0.400 143 G N 1.970 110.779 108.800 0.016 0.000 2.160 143 G HA2 -0.200 3.765 3.960 0.009 0.000 0.244 143 G HA3 -0.200 3.765 3.960 0.009 0.000 0.244 143 G C -0.231 174.693 174.900 0.041 0.000 1.022 143 G CA 0.312 45.420 45.100 0.013 0.000 0.741 143 G HN 0.426 nan 8.290 nan 0.000 0.508 144 L N -0.728 120.541 121.223 0.077 0.000 2.279 144 L HA 0.687 5.032 4.340 0.009 0.000 0.262 144 L C 0.081 177.040 176.870 0.148 0.000 1.019 144 L CA -1.320 53.568 54.840 0.079 0.000 0.823 144 L CB 1.392 43.482 42.059 0.052 0.000 1.358 144 L HN -0.014 nan 8.230 nan 0.000 0.432 145 E N 0.191 120.457 120.200 0.110 0.000 2.250 145 E HA 0.100 4.455 4.350 0.009 0.000 0.269 145 E C 0.581 177.230 176.600 0.081 0.000 1.018 145 E CA -0.398 56.087 56.400 0.142 0.000 0.873 145 E CB 2.268 32.019 29.700 0.085 0.000 1.134 145 E HN 0.317 nan 8.360 nan 0.000 0.403 146 V N 2.752 122.707 119.914 0.068 0.000 2.568 146 V HA -0.294 3.832 4.120 0.009 0.000 0.253 146 V C 1.478 177.578 176.094 0.008 0.000 1.072 146 V CA 2.090 64.392 62.300 0.002 0.000 1.084 146 V CB -0.491 31.324 31.823 -0.013 0.000 0.676 146 V HN 0.578 nan 8.190 nan 0.000 0.469 147 N N -0.414 118.300 118.700 0.023 0.000 2.453 147 N HA -0.126 4.620 4.740 0.009 0.000 0.183 147 N C 1.095 176.610 175.510 0.008 0.000 1.041 147 N CA 1.024 54.083 53.050 0.014 0.000 0.900 147 N CB -0.009 38.488 38.487 0.017 0.000 0.961 147 N HN 0.551 nan 8.380 nan 0.000 0.443 148 D N 0.510 120.916 120.400 0.010 0.000 2.347 148 D HA 0.003 4.648 4.640 0.009 0.000 0.215 148 D C 0.504 176.800 176.300 -0.006 0.000 0.976 148 D CA 0.408 54.411 54.000 0.005 0.000 0.884 148 D CB 0.303 41.111 40.800 0.014 0.000 0.915 148 D HN 0.283 nan 8.370 nan 0.000 0.526 149 L N 1.097 122.312 121.223 -0.013 0.000 2.436 149 L HA 0.106 4.451 4.340 0.009 0.000 0.265 149 L C 0.654 177.513 176.870 -0.018 0.000 1.168 149 L CA -0.419 54.406 54.840 -0.025 0.000 0.815 149 L CB 0.546 42.584 42.059 -0.036 0.000 1.109 149 L HN -0.223 nan 8.230 nan 0.000 0.462 150 D N 1.210 121.597 120.400 -0.021 0.000 2.411 150 D HA 0.125 4.770 4.640 0.009 0.000 0.225 150 D C 0.913 177.207 176.300 -0.009 0.000 1.156 150 D CA -0.452 53.542 54.000 -0.011 0.000 0.874 150 D CB 1.434 42.231 40.800 -0.006 0.000 1.034 150 D HN 0.332 nan 8.370 nan 0.000 0.502 151 V N 2.235 122.145 119.914 -0.007 0.000 2.720 151 V HA -0.152 3.973 4.120 0.009 0.000 0.256 151 V C 1.752 177.843 176.094 -0.004 0.000 1.082 151 V CA 1.856 64.153 62.300 -0.006 0.000 1.101 151 V CB -0.951 30.870 31.823 -0.004 0.000 0.693 151 V HN 0.510 nan 8.190 nan 0.000 0.479 152 S N -0.284 115.415 115.700 -0.002 0.000 2.561 152 S HA 0.288 4.764 4.470 0.009 0.000 0.225 152 S C 0.497 175.097 174.600 0.001 0.000 0.977 152 S CA 0.046 58.245 58.200 -0.001 0.000 0.926 152 S CB -0.626 62.575 63.200 0.001 0.000 0.769 152 S HN 0.610 nan 8.310 nan 0.000 0.533 153 L N 1.982 123.210 121.223 0.009 0.000 2.381 153 L HA 0.578 4.924 4.340 0.009 0.000 0.268 153 L C -2.628 174.244 176.870 0.003 0.000 0.997 153 L CA -2.683 52.172 54.840 0.026 0.000 0.818 153 L CB 2.302 44.425 42.059 0.106 0.000 1.310 153 L HN -0.053 nan 8.230 nan 0.000 0.416 154 P HA 0.248 nan 4.420 nan 0.000 0.279 154 P C -0.800 176.461 177.300 -0.066 0.000 1.239 154 P CA -0.144 62.884 63.100 -0.120 0.000 0.789 154 P CB 0.959 32.452 31.700 -0.346 0.000 0.933 155 I N 3.081 123.618 120.570 -0.054 0.000 2.337 155 I HA 0.241 4.416 4.170 0.009 0.000 0.291 155 I C 0.617 176.715 176.117 -0.031 0.000 1.046 155 I CA -0.612 60.642 61.300 -0.076 0.000 1.324 155 I CB 1.008 38.955 38.000 -0.089 0.000 1.409 155 I HN 0.152 nan 8.210 nan 0.000 0.494 156 V N 3.388 123.283 119.914 -0.032 0.000 2.876 156 V HA 0.491 4.617 4.120 0.009 0.000 0.312 156 V C -0.889 175.291 176.094 0.144 0.000 1.085 156 V CA -0.987 61.379 62.300 0.110 0.000 0.945 156 V CB 1.518 33.448 31.823 0.178 0.000 1.017 156 V HN 0.448 nan 8.190 nan 0.000 0.428 157 Y N 1.973 122.446 120.300 0.289 0.000 2.425 157 Y HA 0.673 5.229 4.550 0.010 0.000 0.331 157 Y C 1.132 177.407 175.900 0.625 0.000 1.157 157 Y CA 1.206 59.512 58.100 0.343 0.000 1.372 157 Y CB 1.309 39.841 38.460 0.119 0.000 1.253 157 Y HN 1.092 nan 8.280 nan 0.000 0.536 158 G N 0.795 110.035 108.800 0.735 0.000 2.667 158 G HA2 0.504 4.470 3.960 0.009 0.000 0.298 158 G HA3 0.504 4.470 3.960 0.009 0.000 0.298 158 G C -1.575 173.341 174.900 0.028 0.000 1.377 158 G CA -0.787 44.535 45.100 0.368 0.000 0.964 158 G HN 0.553 nan 8.290 nan 0.000 0.493 159 S N -0.447 114.939 115.700 -0.523 0.000 2.575 159 S HA 0.641 5.117 4.470 0.009 0.000 0.278 159 S C 0.338 174.615 174.600 -0.538 0.000 1.139 159 S CA 0.104 57.890 58.200 -0.691 0.000 0.954 159 S CB 1.637 63.932 63.200 -1.507 0.000 1.054 159 S HN 1.288 nan 8.310 nan 0.000 0.483 160 T N 0.781 115.121 114.554 -0.356 0.000 3.296 160 T HA 0.594 4.949 4.350 0.009 0.000 0.285 160 T C 1.051 175.620 174.700 -0.218 0.000 1.014 160 T CA 0.350 62.294 62.100 -0.260 0.000 0.920 160 T CB 0.223 68.988 68.868 -0.171 0.000 1.143 160 T HN 1.369 nan 8.240 nan 0.000 0.522 161 G N 1.135 109.771 108.800 -0.274 0.000 3.382 161 G HA2 -0.014 3.951 3.960 0.009 0.000 0.214 161 G HA3 -0.014 3.951 3.960 0.009 0.000 0.214 161 G C -0.589 174.193 174.900 -0.197 0.000 1.025 161 G CA -0.586 44.395 45.100 -0.199 0.000 0.869 161 G HN 0.459 nan 8.290 nan 0.000 0.458 162 N N -0.174 118.405 118.700 -0.201 0.000 2.260 162 N HA 0.399 5.144 4.740 0.009 0.000 0.293 162 N C -1.341 174.110 175.510 -0.097 0.000 1.058 162 N CA -0.503 52.485 53.050 -0.103 0.000 0.824 162 N CB 1.465 39.959 38.487 0.012 0.000 1.551 162 N HN 0.263 nan 8.380 nan 0.000 0.475 163 W N 1.031 122.363 121.300 0.053 0.000 2.303 163 W HA 0.276 4.942 4.660 0.009 0.000 0.318 163 W C 1.140 177.739 176.519 0.133 0.000 1.362 163 W CA 0.250 57.647 57.345 0.087 0.000 1.234 163 W CB 0.862 30.373 29.460 0.085 0.000 1.248 163 W HN 0.185 nan 8.180 nan 0.000 0.546 164 T N 2.177 116.988 114.554 0.427 0.000 2.883 164 T HA 0.551 4.906 4.350 0.009 0.000 0.296 164 T C -1.263 173.586 174.700 0.248 0.000 1.117 164 T CA -0.700 61.574 62.100 0.290 0.000 1.006 164 T CB 1.072 70.067 68.868 0.212 0.000 1.191 164 T HN 0.019 nan 8.240 nan 0.000 0.508 165 V N 4.674 124.622 119.914 0.056 0.000 2.350 165 V HA 0.438 4.563 4.120 0.009 0.000 0.276 165 V C 0.073 176.092 176.094 -0.125 0.000 1.028 165 V CA -0.938 61.283 62.300 -0.132 0.000 0.860 165 V CB 1.004 32.579 31.823 -0.414 0.000 0.990 165 V HN 0.681 nan 8.190 nan 0.000 0.453 166 I N 5.847 126.357 120.570 -0.100 0.000 2.436 166 I HA 0.174 4.350 4.170 0.009 0.000 0.289 166 I C 0.096 176.053 176.117 -0.266 0.000 1.083 166 I CA 0.204 61.386 61.300 -0.197 0.000 1.372 166 I CB 1.187 38.976 38.000 -0.351 0.000 1.408 166 I HN 0.291 nan 8.210 nan 0.000 0.516 167 V N 9.456 129.225 119.914 -0.243 0.000 2.266 167 V HA 0.246 4.372 4.120 0.009 0.000 0.271 167 V C -2.273 173.718 176.094 -0.171 0.000 1.032 167 V CA -1.718 60.445 62.300 -0.230 0.000 0.806 167 V CB 1.256 32.933 31.823 -0.243 0.000 1.052 167 V HN 0.564 nan 8.190 nan 0.000 0.449 168 P HA 0.179 nan 4.420 nan 0.000 0.267 168 P C -0.231 177.034 177.300 -0.059 0.000 1.209 168 P CA 0.363 63.411 63.100 -0.086 0.000 0.763 168 P CB 0.948 32.627 31.700 -0.034 0.000 0.816 169 V N 1.305 121.194 119.914 -0.042 0.000 3.166 169 V HA 0.440 4.565 4.120 0.009 0.000 0.317 169 V C 1.350 177.432 176.094 -0.019 0.000 1.136 169 V CA -0.709 61.573 62.300 -0.029 0.000 1.035 169 V CB 1.908 33.718 31.823 -0.022 0.000 1.110 169 V HN 0.264 nan 8.190 nan 0.000 0.450 170 K N 1.171 121.561 120.400 -0.018 0.000 1.991 170 K HA -0.054 4.272 4.320 0.009 0.000 0.212 170 K C 0.401 176.982 176.600 -0.032 0.000 1.049 170 K CA 2.472 58.747 56.287 -0.020 0.000 0.932 170 K CB -0.184 32.305 32.500 -0.017 0.000 0.717 170 K HN 1.040 nan 8.250 nan 0.000 0.441 171 N N -2.916 115.756 118.700 -0.047 0.000 3.339 171 N HA 0.027 4.772 4.740 0.009 0.000 0.275 171 N C 0.258 175.694 175.510 -0.123 0.000 1.514 171 N CA -0.650 52.349 53.050 -0.085 0.000 0.879 171 N CB 0.099 38.537 38.487 -0.081 0.000 1.557 171 N HN -0.178 nan 8.380 nan 0.000 0.524 172 L N -0.384 120.708 121.223 -0.217 0.000 2.131 172 L HA -0.070 4.276 4.340 0.009 0.000 0.210 172 L C 0.891 177.682 176.870 -0.132 0.000 1.092 172 L CA 1.479 56.143 54.840 -0.293 0.000 0.759 172 L CB -0.542 41.174 42.059 -0.572 0.000 0.903 172 L HN 0.558 nan 8.230 nan 0.000 0.435 173 D N -0.146 120.198 120.400 -0.092 0.000 2.104 173 D HA -0.165 4.481 4.640 0.009 0.000 0.194 173 D C 2.331 178.626 176.300 -0.008 0.000 0.994 173 D CA 1.132 55.114 54.000 -0.031 0.000 0.830 173 D CB -0.251 40.532 40.800 -0.028 0.000 0.959 173 D HN 0.073 nan 8.370 nan 0.000 0.452 174 V N 0.426 120.331 119.914 -0.016 0.000 2.343 174 V HA -0.257 3.869 4.120 0.009 0.000 0.247 174 V C 2.667 178.778 176.094 0.028 0.000 1.051 174 V CA 1.189 63.493 62.300 0.005 0.000 1.036 174 V CB -0.402 31.420 31.823 -0.001 0.000 0.654 174 V HN 0.306 nan 8.190 nan 0.000 0.451 175 C N -0.205 119.107 119.300 0.020 0.000 2.413 175 C HA -0.150 4.316 4.460 0.009 0.000 0.276 175 C C 2.689 177.738 174.990 0.098 0.000 1.248 175 C CA 0.825 59.883 59.018 0.067 0.000 1.742 175 C CB -1.001 26.782 27.740 0.071 0.000 2.017 175 C HN 0.575 nan 8.230 nan 0.000 0.481 176 E N 0.537 120.783 120.200 0.077 0.000 2.204 176 E HA -0.046 4.310 4.350 0.009 0.000 0.194 176 E C 1.291 177.933 176.600 0.070 0.000 0.989 176 E CA 0.665 57.115 56.400 0.084 0.000 0.824 176 E CB -0.143 29.608 29.700 0.084 0.000 0.756 176 E HN 0.672 nan 8.360 nan 0.000 0.477 180 P HA 0.163 nan 4.420 nan 0.000 0.280 180 P C -1.039 176.069 177.300 -0.319 0.000 1.244 180 P CA -0.398 62.329 63.100 -0.621 0.000 0.784 180 P CB 0.774 31.923 31.700 -0.918 0.000 0.913 181 N N 2.687 121.258 118.700 -0.216 0.000 3.112 181 N HA 0.078 4.823 4.740 0.009 0.000 0.270 181 N C 0.418 175.597 175.510 -0.551 0.000 1.385 181 N CA -0.304 52.601 53.050 -0.241 0.000 0.986 181 N CB -0.765 37.670 38.487 -0.086 0.000 1.261 181 N HN 0.111 nan 8.380 nan 0.000 0.495 182 N N 0.634 118.839 118.700 -0.824 0.000 2.272 182 N HA -0.182 4.564 4.740 0.009 0.000 0.185 182 N C 1.212 176.215 175.510 -0.846 0.000 1.014 182 N CA 0.837 52.998 53.050 -1.481 0.000 0.870 182 N CB 0.067 38.093 38.487 -0.768 0.000 0.975 182 N HN 0.617 nan 8.380 nan 0.000 0.433 183 E N 0.169 120.126 120.200 -0.406 0.000 2.204 183 E HA -0.098 4.257 4.350 0.009 0.000 0.195 183 E C 1.192 177.733 176.600 -0.098 0.000 0.990 183 E CA 0.486 56.775 56.400 -0.185 0.000 0.821 183 E CB 0.112 29.744 29.700 -0.114 0.000 0.750 183 E HN 0.155 nan 8.360 nan 0.000 0.477 184 V N 0.483 120.341 119.914 -0.093 0.000 3.608 184 V HA -0.069 4.057 4.120 0.009 0.000 0.269 184 V C 1.098 177.323 176.094 0.218 0.000 1.245 184 V CA 0.276 62.613 62.300 0.063 0.000 1.138 184 V CB -0.412 31.459 31.823 0.081 0.000 0.841 184 V HN 0.274 nan 8.190 nan 0.000 0.451 185 F N 1.498 121.472 119.950 0.040 0.000 2.095 185 F HA -0.022 4.510 4.527 0.009 0.000 0.298 185 F C 0.102 175.948 175.800 0.077 0.000 1.104 185 F CA 1.060 59.091 58.000 0.053 0.000 1.232 185 F CB -2.586 36.450 39.000 0.059 0.000 0.987 185 F HN 0.336 nan 8.300 nan 0.000 0.475 186 P HA -0.136 nan 4.420 nan 0.000 0.218 186 P C 1.849 179.237 177.300 0.147 0.000 1.148 186 P CA 2.303 65.513 63.100 0.182 0.000 0.822 186 P CB -0.241 31.541 31.700 0.136 0.000 0.784 187 S N -1.776 114.007 115.700 0.138 0.000 2.453 187 S HA -0.053 4.422 4.470 0.009 0.000 0.231 187 S C 1.842 176.518 174.600 0.126 0.000 1.005 187 S CA 0.909 59.174 58.200 0.110 0.000 0.949 187 S CB -1.427 61.828 63.200 0.090 0.000 0.774 187 S HN -0.032 nan 8.310 nan 0.000 0.510 188 V N 1.393 121.405 119.914 0.164 0.000 2.535 188 V HA 0.224 4.350 4.120 0.009 0.000 0.246 188 V C 1.256 177.500 176.094 0.250 0.000 1.045 188 V CA 0.875 63.283 62.300 0.181 0.000 1.058 188 V CB -0.581 31.337 31.823 0.157 0.000 0.689 188 V HN 0.483 nan 8.190 nan 0.000 0.461 189 L N 1.237 122.607 121.223 0.245 0.000 2.598 189 L HA 0.254 4.599 4.340 0.009 0.000 0.241 189 L C 1.478 178.499 176.870 0.252 0.000 1.244 189 L CA -0.274 54.774 54.840 0.348 0.000 1.198 189 L CB 0.104 42.349 42.059 0.310 0.000 1.448 189 L HN 0.132 nan 8.230 nan 0.000 0.406 190 K N 0.854 121.365 120.400 0.185 0.000 2.097 190 K HA -0.205 4.120 4.320 0.009 0.000 0.206 190 K C 1.717 178.318 176.600 0.001 0.000 1.049 190 K CA 1.224 57.553 56.287 0.071 0.000 0.933 190 K CB 0.227 32.744 32.500 0.029 0.000 0.717 190 K HN 0.511 nan 8.250 nan 0.000 0.442 191 E N 0.149 120.340 120.200 -0.016 0.000 2.107 191 E HA -0.044 4.311 4.350 0.009 0.000 0.191 191 E C 0.074 176.429 176.600 -0.409 0.000 0.982 191 E CA 0.681 56.945 56.400 -0.227 0.000 0.809 191 E CB 0.357 29.873 29.700 -0.307 0.000 0.756 191 E HN 0.163 nan 8.360 nan 0.000 0.459 192 I N 0.579 120.894 120.570 -0.424 0.000 2.796 192 I HA 0.177 4.353 4.170 0.009 0.000 0.277 192 I C -2.280 173.809 176.117 -0.047 0.000 1.331 192 I CA -1.481 59.584 61.300 -0.392 0.000 0.983 192 I CB 1.689 39.219 38.000 -0.784 0.000 1.410 192 I HN -0.123 nan 8.210 nan 0.000 0.561 193 P HA -0.081 nan 4.420 nan 0.000 0.219 193 P C 0.782 178.159 177.300 0.128 0.000 1.146 193 P CA 1.521 64.674 63.100 0.089 0.000 0.808 193 P CB 0.112 31.845 31.700 0.055 0.000 0.779 194 N N -1.244 117.512 118.700 0.093 0.000 2.270 194 N HA 0.202 4.947 4.740 0.009 0.000 0.198 194 N C 0.266 175.892 175.510 0.192 0.000 1.117 194 N CA -0.376 52.753 53.050 0.131 0.000 0.845 194 N CB 0.029 38.547 38.487 0.052 0.000 0.980 194 N HN 0.066 nan 8.380 nan 0.000 0.486 195 A N 0.736 123.681 122.820 0.209 0.000 2.425 195 A HA 0.371 4.697 4.320 0.009 0.000 0.242 195 A C 0.735 178.469 177.584 0.251 0.000 1.077 195 A CA -0.448 51.752 52.037 0.271 0.000 0.781 195 A CB 0.254 19.458 19.000 0.340 0.000 1.020 195 A HN 0.300 nan 8.150 nan 0.000 0.494 196 S N 0.590 116.430 115.700 0.234 0.000 2.681 196 S HA 0.711 5.187 4.470 0.009 0.000 0.270 196 S C -0.189 174.386 174.600 -0.042 0.000 1.209 196 S CA -0.525 57.758 58.200 0.138 0.000 0.988 196 S CB 0.569 63.832 63.200 0.106 0.000 1.006 196 S HN 0.514 nan 8.310 nan 0.000 0.558 197 I N 1.290 121.741 120.570 -0.198 0.000 2.436 197 I HA 0.296 4.472 4.170 0.009 0.000 0.289 197 I C -0.439 175.524 176.117 -0.256 0.000 1.010 197 I CA -0.333 60.794 61.300 -0.287 0.000 1.098 197 I CB 1.571 39.238 38.000 -0.554 0.000 1.266 197 I HN 0.726 nan 8.210 nan 0.000 0.434 198 H N 7.211 126.114 119.070 -0.279 0.000 2.569 198 H HA 0.366 4.927 4.556 0.009 0.000 0.247 198 H C -2.715 172.472 175.328 -0.235 0.000 1.346 198 H CA -1.709 54.188 56.048 -0.251 0.000 1.502 198 H CB 1.522 31.230 29.762 -0.090 0.000 1.512 198 H HN 0.239 nan 8.280 nan 0.000 0.502 199 P HA 0.117 nan 4.420 nan 0.000 0.271 199 P C -0.004 177.188 177.300 -0.179 0.000 1.218 199 P CA 0.063 63.037 63.100 -0.211 0.000 0.780 199 P CB 1.003 32.608 31.700 -0.158 0.000 0.901 200 I N -0.277 120.233 120.570 -0.101 0.000 2.969 200 I HA 0.847 5.022 4.170 0.009 0.000 0.307 200 I C -0.957 175.160 176.117 0.001 0.000 1.149 200 I CA -1.150 60.126 61.300 -0.040 0.000 1.008 200 I CB 2.280 40.245 38.000 -0.059 0.000 1.232 200 I HN 0.485 nan 8.210 nan 0.000 0.435 201 C N 2.150 121.485 119.300 0.058 0.000 3.288 201 C HA 0.538 5.004 4.460 0.009 0.000 0.318 201 C C 0.679 175.712 174.990 0.072 0.000 1.356 201 C CA -0.813 58.231 59.018 0.045 0.000 1.359 201 C CB 1.059 28.801 27.740 0.004 0.000 1.688 201 C HN 0.996 nan 8.230 nan 0.000 0.467 202 L N 0.524 121.784 121.223 0.062 0.000 2.477 202 L HA 0.220 4.565 4.340 0.009 0.000 0.220 202 L C 1.329 178.210 176.870 0.019 0.000 1.106 202 L CA 0.628 55.516 54.840 0.080 0.000 0.851 202 L CB -0.324 41.807 42.059 0.120 0.000 0.994 202 L HN 0.863 nan 8.230 nan 0.000 0.462 203 E N 1.730 121.908 120.200 -0.036 0.000 2.376 203 E HA 0.078 4.433 4.350 0.009 0.000 0.266 203 E C -0.451 176.049 176.600 -0.166 0.000 1.009 203 E CA -0.038 56.295 56.400 -0.112 0.000 0.902 203 E CB 0.748 30.352 29.700 -0.161 0.000 0.972 203 E HN 0.101 nan 8.360 nan 0.000 0.439 204 T N 1.203 115.653 114.554 -0.173 0.000 2.906 204 T HA 0.240 4.595 4.350 0.009 0.000 0.295 204 T C 0.397 174.972 174.700 -0.209 0.000 1.061 204 T CA -0.699 61.318 62.100 -0.139 0.000 1.000 204 T CB 0.688 69.544 68.868 -0.020 0.000 1.103 204 T HN 0.427 nan 8.240 nan 0.000 0.486 205 Y N 0.328 120.604 120.300 -0.039 0.000 2.242 205 Y HA 0.106 4.652 4.550 -0.007 0.000 0.291 205 Y C 1.445 177.332 175.900 -0.021 0.000 1.137 205 Y CA 1.131 59.212 58.100 -0.032 0.000 1.181 205 Y CB 0.171 38.628 38.460 -0.005 0.000 0.989 205 Y HN 0.635 nan 8.280 nan 0.000 0.527 206 D N 0.370 120.849 120.400 0.133 0.000 2.317 206 D HA 0.054 4.699 4.640 0.009 0.000 0.234 206 D C 0.403 176.692 176.300 -0.018 0.000 1.112 206 D CA 0.005 54.034 54.000 0.050 0.000 0.840 206 D CB 0.920 41.745 40.800 0.041 0.000 1.078 206 D HN 0.311 nan 8.370 nan 0.000 0.486 207 E N 2.265 122.445 120.200 -0.032 0.000 2.409 207 E HA -0.157 4.198 4.350 0.009 0.000 0.198 207 E C 1.084 177.615 176.600 -0.115 0.000 1.024 207 E CA 0.576 56.936 56.400 -0.067 0.000 0.861 207 E CB 0.235 29.907 29.700 -0.046 0.000 0.788 207 E HN 0.498 nan 8.360 nan 0.000 0.521 208 K N 0.490 120.823 120.400 -0.112 0.000 2.410 208 K HA 0.086 4.412 4.320 0.009 0.000 0.200 208 K C 0.334 176.769 176.600 -0.275 0.000 1.023 208 K CA -0.043 56.146 56.287 -0.163 0.000 1.149 208 K CB 0.366 32.816 32.500 -0.084 0.000 0.859 208 K HN -0.058 nan 8.250 nan 0.000 0.514 209 V N -1.603 118.144 119.914 -0.277 0.000 3.019 209 V HA 0.526 4.651 4.120 0.009 0.000 0.317 209 V C -0.830 175.025 176.094 -0.398 0.000 1.094 209 V CA -1.108 61.011 62.300 -0.302 0.000 1.000 209 V CB 1.268 33.041 31.823 -0.084 0.000 1.060 209 V HN 0.196 nan 8.190 nan 0.000 0.443 213 G N 2.731 111.248 108.800 -0.471 0.000 2.605 213 G HA2 0.608 4.573 3.960 0.009 0.000 0.296 213 G HA3 0.608 4.573 3.960 0.009 0.000 0.296 213 G C -1.404 173.128 174.900 -0.614 0.000 1.304 213 G CA -0.883 44.014 45.100 -0.339 0.000 0.941 213 G HN 0.617 nan 8.290 nan 0.000 0.475 214 R N -0.827 119.201 120.500 -0.787 0.000 2.698 214 R HA 0.529 4.874 4.340 0.009 0.000 0.275 214 R C -1.838 173.786 176.300 -1.125 0.000 1.001 214 R CA -0.835 54.801 56.100 -0.773 0.000 0.896 214 R CB 1.964 31.892 30.300 -0.620 0.000 1.218 214 R HN 0.686 nan 8.270 nan 0.000 0.462 215 H N 3.012 121.572 119.070 -0.850 0.000 2.708 215 H HA 0.402 4.963 4.556 0.008 0.000 0.320 215 H C -1.517 173.625 175.328 -0.310 0.000 0.991 215 H CA -0.401 55.343 56.048 -0.506 0.000 1.243 215 H CB 0.535 30.265 29.762 -0.054 0.000 1.446 215 H HN 0.287 nan 8.280 nan 0.000 0.502 216 F N 2.897 122.685 119.950 -0.269 0.000 2.385 216 F HA 0.326 4.859 4.527 0.010 0.000 0.360 216 F C 0.683 176.498 175.800 0.024 0.000 1.122 216 F CA -0.779 57.216 58.000 -0.009 0.000 1.090 216 F CB 1.184 40.287 39.000 0.172 0.000 1.150 216 F HN 0.423 nan 8.300 nan 0.000 0.472 217 S N 1.176 117.072 115.700 0.327 0.000 2.573 217 S HA 0.181 4.657 4.470 0.009 0.000 0.277 217 S C 0.318 175.126 174.600 0.346 0.000 1.346 217 S CA -0.775 57.607 58.200 0.303 0.000 1.034 217 S CB 0.434 63.793 63.200 0.265 0.000 0.879 217 S HN 0.724 nan 8.310 nan 0.000 0.528 218 S N 1.507 117.411 115.700 0.340 0.000 2.569 218 S HA 0.234 4.710 4.470 0.009 0.000 0.274 218 S C 1.416 176.152 174.600 0.227 0.000 1.353 218 S CA -0.351 58.060 58.200 0.353 0.000 1.023 218 S CB 0.347 63.744 63.200 0.329 0.000 0.876 218 S HN 0.857 nan 8.310 nan 0.000 0.540 219 A N 1.601 124.524 122.820 0.172 0.000 1.908 219 A HA -0.102 4.224 4.320 0.009 0.000 0.218 219 A C 1.913 179.570 177.584 0.122 0.000 1.181 219 A CA 1.847 53.917 52.037 0.055 0.000 0.627 219 A CB -1.450 17.580 19.000 0.049 0.000 0.818 219 A HN 1.095 nan 8.150 nan 0.000 0.445 220 Y N 0.573 120.925 120.300 0.086 0.000 2.165 220 Y HA -0.121 4.435 4.550 0.009 0.000 0.286 220 Y C 2.585 178.564 175.900 0.132 0.000 1.155 220 Y CA 1.374 59.528 58.100 0.090 0.000 1.164 220 Y CB -0.408 38.099 38.460 0.079 0.000 0.978 220 Y HN 0.310 nan 8.280 nan 0.000 0.513 221 A N -0.379 122.566 122.820 0.208 0.000 1.969 221 A HA 0.074 4.399 4.320 0.009 0.000 0.218 221 A C 2.304 179.928 177.584 0.066 0.000 1.169 221 A CA 1.674 53.820 52.037 0.181 0.000 0.635 221 A CB -1.499 17.663 19.000 0.269 0.000 0.810 221 A HN 1.003 nan 8.150 nan 0.000 0.445 222 G N -1.294 107.529 108.800 0.038 0.000 2.284 222 G HA2 -0.324 3.641 3.960 0.009 0.000 0.261 222 G HA3 -0.324 3.641 3.960 0.009 0.000 0.261 222 G C 0.765 175.681 174.900 0.027 0.000 0.997 222 G CA 1.502 46.604 45.100 0.004 0.000 0.621 222 G HN 1.616 nan 8.290 nan 0.000 0.534 223 T N -1.051 113.543 114.554 0.067 0.000 2.913 223 T HA 0.684 5.039 4.350 0.009 0.000 0.297 223 T C 1.559 176.312 174.700 0.089 0.000 1.029 223 T CA 0.042 62.190 62.100 0.080 0.000 1.104 223 T CB 1.725 70.658 68.868 0.108 0.000 0.964 223 T HN 0.247 nan 8.240 nan 0.000 0.532 224 I N 0.371 120.990 120.570 0.082 0.000 2.810 224 I HA 0.254 4.430 4.170 0.009 0.000 0.262 224 I C 1.166 177.397 176.117 0.190 0.000 1.131 224 I CA 0.394 61.740 61.300 0.077 0.000 1.453 224 I CB 0.251 38.267 38.000 0.028 0.000 1.161 224 I HN 0.753 nan 8.210 nan 0.000 0.444 225 E N 0.830 121.144 120.200 0.191 0.000 2.290 225 E HA 0.193 4.549 4.350 0.009 0.000 0.274 225 E C -1.507 175.189 176.600 0.159 0.000 0.889 225 E CA -0.604 55.942 56.400 0.243 0.000 0.760 225 E CB 1.837 31.683 29.700 0.243 0.000 1.206 225 E HN -0.012 nan 8.360 nan 0.000 0.419 226 D N 4.694 125.206 120.400 0.187 0.000 2.225 226 D HA 0.260 4.906 4.640 0.009 0.000 0.248 226 D C -1.765 174.536 176.300 0.001 0.000 1.096 226 D CA -2.230 51.817 54.000 0.078 0.000 0.863 226 D CB 1.704 42.540 40.800 0.060 0.000 1.156 226 D HN 0.190 nan 8.370 nan 0.000 0.450 227 P HA -0.032 nan 4.420 nan 0.000 0.215 227 P C -0.540 176.718 177.300 -0.070 0.000 1.157 227 P CA 0.529 63.593 63.100 -0.060 0.000 0.859 227 P CB 0.328 31.988 31.700 -0.066 0.000 0.786 228 V N -1.255 118.613 119.914 -0.077 0.000 2.610 228 V HA 0.258 4.383 4.120 0.009 0.000 0.298 228 V C -0.733 175.293 176.094 -0.113 0.000 1.067 228 V CA -0.490 61.766 62.300 -0.073 0.000 0.894 228 V CB 1.696 33.540 31.823 0.036 0.000 1.015 228 V HN -0.172 nan 8.190 nan 0.000 0.432 229 T N 3.277 117.705 114.554 -0.210 0.000 2.788 229 T HA 0.411 4.767 4.350 0.009 0.000 0.296 229 T C 1.229 175.729 174.700 -0.332 0.000 1.009 229 T CA 0.247 62.189 62.100 -0.264 0.000 0.949 229 T CB 1.671 70.283 68.868 -0.427 0.000 0.946 229 T HN 0.856 nan 8.240 nan 0.000 0.453 230 G N 2.422 111.076 108.800 -0.243 0.000 2.404 230 G HA2 -0.220 3.745 3.960 0.009 0.000 0.215 230 G HA3 -0.220 3.745 3.960 0.009 0.000 0.215 230 G C 1.747 176.539 174.900 -0.180 0.000 1.174 230 G CA 1.347 46.280 45.100 -0.279 0.000 0.780 230 G HN 0.726 nan 8.290 nan 0.000 0.537 231 T N 0.314 114.792 114.554 -0.126 0.000 2.652 231 T HA 0.009 4.364 4.350 0.009 0.000 0.267 231 T C 2.609 177.201 174.700 -0.181 0.000 1.039 231 T CA 1.981 64.005 62.100 -0.126 0.000 1.153 231 T CB -0.643 68.169 68.868 -0.094 0.000 0.863 231 T HN 0.355 nan 8.240 nan 0.000 0.428 232 A N 1.536 124.200 122.820 -0.261 0.000 1.972 232 A HA 0.001 4.327 4.320 0.009 0.000 0.219 232 A C 2.688 180.032 177.584 -0.400 0.000 1.169 232 A CA 1.839 53.642 52.037 -0.390 0.000 0.635 232 A CB -1.044 17.540 19.000 -0.693 0.000 0.810 232 A HN 0.529 nan 8.150 nan 0.000 0.446 233 S N -0.343 115.153 115.700 -0.340 0.000 2.382 233 S HA -0.059 4.416 4.470 0.009 0.000 0.228 233 S C 2.046 176.546 174.600 -0.166 0.000 1.027 233 S CA 1.066 59.112 58.200 -0.256 0.000 0.991 233 S CB -0.566 62.457 63.200 -0.296 0.000 0.823 233 S HN 0.768 nan 8.310 nan 0.000 0.469 234 G N 1.673 110.385 108.800 -0.147 0.000 2.418 234 G HA2 -0.055 3.910 3.960 0.009 0.000 0.217 234 G HA3 -0.055 3.910 3.960 0.009 0.000 0.217 234 G C 0.788 175.662 174.900 -0.044 0.000 1.158 234 G CA 0.458 45.508 45.100 -0.084 0.000 0.771 234 G HN 0.365 nan 8.290 nan 0.000 0.545 238 A N 0.304 123.248 122.820 0.207 0.000 1.908 238 A HA 0.020 4.345 4.320 0.009 0.000 0.218 238 A C 2.043 179.878 177.584 0.418 0.000 1.181 238 A CA 2.169 54.384 52.037 0.298 0.000 0.627 238 A CB -0.783 18.401 19.000 0.306 0.000 0.818 238 A HN 0.781 nan 8.150 nan 0.000 0.445 239 Y N -1.540 119.005 120.300 0.409 0.000 2.181 239 Y HA -0.288 4.268 4.550 0.009 0.000 0.288 239 Y C 2.249 178.280 175.900 0.218 0.000 1.146 239 Y CA 2.223 60.519 58.100 0.327 0.000 1.164 239 Y CB -0.524 38.122 38.460 0.311 0.000 0.982 239 Y HN 0.421 nan 8.280 nan 0.000 0.515 240 Y N 0.250 120.715 120.300 0.274 0.000 2.097 240 Y HA -0.285 4.271 4.550 0.010 0.000 0.282 240 Y C 2.503 178.399 175.900 -0.008 0.000 1.152 240 Y CA 2.016 60.187 58.100 0.118 0.000 1.136 240 Y CB -0.788 37.711 38.460 0.064 0.000 0.975 240 Y HN 0.181 nan 8.280 nan 0.000 0.498 241 A N -1.632 121.273 122.820 0.141 0.000 2.067 241 A HA -0.109 4.217 4.320 0.009 0.000 0.219 241 A C 2.076 179.665 177.584 0.008 0.000 1.158 241 A CA 2.016 54.115 52.037 0.103 0.000 0.661 241 A CB -0.837 18.244 19.000 0.135 0.000 0.801 241 A HN 0.513 nan 8.150 nan 0.000 0.452 242 T N -2.548 111.894 114.554 -0.186 0.000 3.033 242 T HA 0.121 4.477 4.350 0.009 0.000 0.248 242 T C 1.165 175.426 174.700 -0.733 0.000 1.040 242 T CA 1.089 62.889 62.100 -0.499 0.000 1.133 242 T CB -0.153 68.249 68.868 -0.777 0.000 0.895 242 T HN 0.560 nan 8.240 nan 0.000 0.465 243 Y N -0.315 119.701 120.300 -0.472 0.000 2.430 243 Y HA 0.400 4.955 4.550 0.008 0.000 0.254 243 Y C 1.870 177.521 175.900 -0.415 0.000 1.088 243 Y CA -0.357 57.429 58.100 -0.523 0.000 1.267 243 Y CB 0.418 38.343 38.460 -0.893 0.000 1.204 243 Y HN -0.033 nan 8.280 nan 0.000 0.515 244 V N -0.991 118.725 119.914 -0.329 0.000 2.635 244 V HA 0.111 4.236 4.120 0.009 0.000 0.233 244 V C 0.286 176.146 176.094 -0.389 0.000 1.097 244 V CA 0.591 62.655 62.300 -0.393 0.000 1.134 244 V CB 0.200 31.627 31.823 -0.659 0.000 0.841 244 V HN -0.008 nan 8.190 nan 0.000 0.496 245 E N 0.691 120.589 120.200 -0.503 0.000 2.331 245 E HA 0.300 4.656 4.350 0.009 0.000 0.243 245 E C -0.161 176.432 176.600 -0.011 0.000 0.925 245 E CA -0.159 56.112 56.400 -0.214 0.000 0.760 245 E CB 1.494 31.109 29.700 -0.142 0.000 1.254 245 E HN 0.394 nan 8.360 nan 0.000 0.419 246 K N 0.482 120.879 120.400 -0.004 0.000 2.459 246 K HA 0.031 4.356 4.320 0.009 0.000 0.193 246 K C -0.187 176.456 176.600 0.072 0.000 1.030 246 K CA 0.419 56.735 56.287 0.049 0.000 1.026 246 K CB 0.361 32.827 32.500 -0.056 0.000 0.809 246 K HN 0.187 nan 8.250 nan 0.000 0.504 247 D N 1.450 121.914 120.400 0.107 0.000 2.485 247 D HA 0.169 4.815 4.640 0.009 0.000 0.221 247 D C -0.569 175.850 176.300 0.198 0.000 1.112 247 D CA -0.076 53.961 54.000 0.061 0.000 0.911 247 D CB 0.134 40.954 40.800 0.034 0.000 1.019 247 D HN -0.000 nan 8.370 nan 0.000 0.516 248 F N -1.000 118.955 119.950 0.007 0.000 2.626 248 F HA 0.415 4.949 4.527 0.011 0.000 0.311 248 F C -0.829 174.989 175.800 0.030 0.000 1.088 248 F CA -1.578 56.434 58.000 0.020 0.000 0.949 248 F CB 0.960 39.973 39.000 0.022 0.000 1.322 248 F HN -0.203 nan 8.300 nan 0.000 0.461 249 D N 0.702 121.199 120.400 0.161 0.000 2.441 249 D HA 0.258 4.904 4.640 0.009 0.000 0.221 249 D C 0.577 177.006 176.300 0.215 0.000 1.156 249 D CA 0.103 54.159 54.000 0.093 0.000 0.896 249 D CB 0.398 41.257 40.800 0.099 0.000 1.028 249 D HN 0.972 nan 8.370 nan 0.000 0.509 250 H N 1.203 120.254 119.070 -0.030 0.000 4.919 250 H HA -0.323 4.239 4.556 0.009 0.000 0.068 250 H C -0.524 174.954 175.328 0.249 0.000 0.578 250 H CA 2.702 58.781 56.048 0.050 0.000 1.013 250 H CB -0.792 28.998 29.762 0.047 0.000 0.454 250 H HN 0.731 nan 8.280 nan 0.000 0.774 254 L N -1.007 119.878 121.223 -0.563 0.000 2.359 254 L HA 0.760 5.105 4.340 0.009 0.000 0.256 254 L C -1.149 175.528 176.870 -0.322 0.000 1.026 254 L CA -0.865 53.568 54.840 -0.679 0.000 0.828 254 L CB 1.300 42.884 42.059 -0.792 0.000 1.406 254 L HN 0.512 nan 8.230 nan 0.000 0.413 255 I N 1.212 121.797 120.570 0.025 0.000 2.404 255 I HA 0.639 4.814 4.170 0.009 0.000 0.293 255 I C -0.753 175.370 176.117 0.009 0.000 0.992 255 I CA -1.071 60.235 61.300 0.011 0.000 1.149 255 I CB 2.049 40.076 38.000 0.045 0.000 1.315 255 I HN 0.342 nan 8.210 nan 0.000 0.446 256 V N 5.425 125.297 119.914 -0.069 0.000 2.581 256 V HA 0.349 4.475 4.120 0.009 0.000 0.303 256 V C -0.103 175.948 176.094 -0.072 0.000 1.041 256 V CA -0.575 61.682 62.300 -0.070 0.000 0.907 256 V CB 1.892 33.648 31.823 -0.111 0.000 0.994 256 V HN 0.862 nan 8.190 nan 0.000 0.442 257 E N 4.107 124.277 120.200 -0.049 0.000 2.221 257 E HA 0.774 5.130 4.350 0.009 0.000 0.268 257 E C -0.958 175.551 176.600 -0.151 0.000 0.933 257 E CA -0.881 55.494 56.400 -0.042 0.000 0.809 257 E CB 2.633 32.376 29.700 0.070 0.000 1.190 257 E HN 0.602 nan 8.360 nan 0.000 0.406 258 Q N 0.469 120.184 119.800 -0.141 0.000 2.426 258 Q HA 0.449 4.795 4.340 0.009 0.000 0.278 258 Q C -0.398 175.529 176.000 -0.122 0.000 1.007 258 Q CA 0.087 55.759 55.803 -0.219 0.000 0.850 258 Q CB 1.772 30.401 28.738 -0.181 0.000 1.427 258 Q HN 0.985 nan 8.270 nan 0.000 0.391 259 G N 1.503 110.229 108.800 -0.123 0.000 2.231 259 G HA2 -0.243 3.722 3.960 0.009 0.000 0.206 259 G HA3 -0.243 3.722 3.960 0.009 0.000 0.206 259 G C 0.411 175.264 174.900 -0.079 0.000 0.996 259 G CA 0.431 45.482 45.100 -0.083 0.000 0.645 259 G HN 0.537 nan 8.290 nan 0.000 0.498 260 Q N 0.730 120.497 119.800 -0.055 0.000 2.124 260 Q HA 0.086 4.432 4.340 0.009 0.000 0.202 260 Q C 2.139 178.020 176.000 -0.197 0.000 0.977 260 Q CA 2.003 57.706 55.803 -0.166 0.000 0.850 260 Q CB -0.243 28.253 28.738 -0.403 0.000 0.901 260 Q HN 0.681 nan 8.270 nan 0.000 0.429 261 E N 0.144 120.281 120.200 -0.104 0.000 2.265 261 E HA -0.099 4.256 4.350 0.009 0.000 0.196 261 E C 1.154 177.550 176.600 -0.339 0.000 0.996 261 E CA 0.944 57.260 56.400 -0.141 0.000 0.832 261 E CB -0.109 29.596 29.700 0.008 0.000 0.756 261 E HN 0.647 nan 8.360 nan 0.000 0.491 262 I N -3.116 117.273 120.570 -0.303 0.000 3.889 262 I HA 0.239 4.415 4.170 0.009 0.000 0.332 262 I C -0.535 175.400 176.117 -0.304 0.000 1.493 262 I CA -0.330 60.764 61.300 -0.344 0.000 1.158 262 I CB -0.107 37.823 38.000 -0.116 0.000 1.117 262 I HN -0.002 nan 8.210 nan 0.000 0.411 263 H N -0.073 118.972 119.070 -0.042 0.000 2.941 263 H HA -0.099 4.461 4.556 0.006 0.000 0.279 263 H C -0.315 174.981 175.328 -0.053 0.000 1.247 263 H CA 0.604 56.619 56.048 -0.055 0.000 1.129 263 H CB -1.697 28.041 29.762 -0.040 0.000 1.313 263 H HN 0.634 nan 8.280 nan 0.000 0.384 264 K N 0.097 120.496 120.400 -0.003 0.000 2.312 264 K HA 0.518 4.843 4.320 0.009 0.000 0.236 264 K C -0.279 176.302 176.600 -0.031 0.000 1.079 264 K CA -0.773 55.507 56.287 -0.013 0.000 0.900 264 K CB 1.415 33.902 32.500 -0.022 0.000 1.297 264 K HN -0.005 nan 8.250 nan 0.000 0.498 265 D N 0.211 120.599 120.400 -0.019 0.000 2.752 265 D HA 0.233 4.879 4.640 0.009 0.000 0.242 265 D C -1.119 175.184 176.300 0.005 0.000 1.295 265 D CA -0.141 53.850 54.000 -0.014 0.000 0.846 265 D CB 0.516 41.309 40.800 -0.012 0.000 1.454 265 D HN 0.622 nan 8.370 nan 0.000 0.535 266 G N 1.488 110.289 108.800 0.001 0.000 2.437 266 G HA2 0.751 4.716 3.960 0.009 0.000 0.319 266 G HA3 0.751 4.716 3.960 0.009 0.000 0.319 266 G C -0.439 174.466 174.900 0.008 0.000 1.158 266 G CA -0.683 44.434 45.100 0.027 0.000 0.899 266 G HN 0.259 nan 8.290 nan 0.000 0.502 267 R N -0.194 120.328 120.500 0.037 0.000 2.574 267 R HA 0.529 4.874 4.340 0.009 0.000 0.288 267 R C -1.508 174.774 176.300 -0.031 0.000 1.004 267 R CA -0.656 55.443 56.100 -0.001 0.000 0.895 267 R CB 2.799 33.117 30.300 0.031 0.000 1.191 267 R HN 0.349 nan 8.270 nan 0.000 0.444 268 V N 1.931 121.754 119.914 -0.151 0.000 2.531 268 V HA 0.356 4.482 4.120 0.009 0.000 0.301 268 V C -0.132 175.872 176.094 -0.150 0.000 1.034 268 V CA -0.767 61.397 62.300 -0.226 0.000 0.865 268 V CB 2.175 33.698 31.823 -0.499 0.000 0.995 268 V HN 0.739 nan 8.190 nan 0.000 0.424 269 T N 4.447 118.936 114.554 -0.109 0.000 2.771 269 T HA 0.538 4.893 4.350 0.009 0.000 0.291 269 T C -0.217 174.324 174.700 -0.266 0.000 0.954 269 T CA -0.216 61.746 62.100 -0.230 0.000 1.045 269 T CB 1.239 69.937 68.868 -0.284 0.000 0.917 269 T HN 0.398 nan 8.240 nan 0.000 0.484 270 V N 4.533 124.234 119.914 -0.355 0.000 2.448 270 V HA 0.415 4.541 4.120 0.009 0.000 0.295 270 V C -1.096 174.783 176.094 -0.358 0.000 1.025 270 V CA -1.025 61.133 62.300 -0.237 0.000 0.859 270 V CB 0.931 32.650 31.823 -0.174 0.000 0.988 270 V HN 0.818 nan 8.190 nan 0.000 0.431 271 Y N 3.083 123.302 120.300 -0.136 0.000 2.331 271 Y HA 0.640 5.197 4.550 0.012 0.000 0.338 271 Y C -0.005 175.825 175.900 -0.117 0.000 0.976 271 Y CA -0.990 57.029 58.100 -0.135 0.000 1.137 271 Y CB 1.886 40.278 38.460 -0.113 0.000 1.172 271 Y HN 0.371 nan 8.280 nan 0.000 0.478 272 V N 3.558 123.455 119.914 -0.027 0.000 2.378 272 V HA 0.453 4.579 4.120 0.009 0.000 0.288 272 V C -0.282 175.816 176.094 0.006 0.000 1.016 272 V CA -0.602 61.674 62.300 -0.041 0.000 0.840 272 V CB 1.505 33.231 31.823 -0.161 0.000 0.994 272 V HN 0.819 nan 8.190 nan 0.000 0.431 273 T N 4.431 119.004 114.554 0.032 0.000 2.824 273 T HA 0.376 4.732 4.350 0.009 0.000 0.282 273 T C -0.133 174.560 174.700 -0.013 0.000 0.993 273 T CA -0.798 61.277 62.100 -0.043 0.000 0.967 273 T CB 1.441 70.240 68.868 -0.116 0.000 0.960 273 T HN 0.540 nan 8.240 nan 0.000 0.441 274 K N 2.792 123.151 120.400 -0.067 0.000 2.127 274 K HA 0.122 4.447 4.320 0.009 0.000 0.261 274 K C -0.219 176.374 176.600 -0.013 0.000 1.129 274 K CA -0.415 55.854 56.287 -0.030 0.000 0.993 274 K CB 0.106 32.565 32.500 -0.068 0.000 1.410 274 K HN 0.488 nan 8.250 nan 0.000 0.380 275 D N 2.253 122.659 120.400 0.011 0.000 2.382 275 D HA -0.049 4.597 4.640 0.009 0.000 0.259 275 D C 1.283 177.620 176.300 0.062 0.000 1.224 275 D CA -0.276 53.752 54.000 0.046 0.000 0.894 275 D CB 1.038 41.854 40.800 0.027 0.000 1.127 275 D HN 0.237 nan 8.370 nan 0.000 0.487 276 V N 1.543 121.514 119.914 0.095 0.000 2.548 276 V HA -0.113 4.012 4.120 0.009 0.000 0.249 276 V C 1.795 177.911 176.094 0.036 0.000 1.055 276 V CA 1.142 63.480 62.300 0.063 0.000 1.065 276 V CB -0.698 31.161 31.823 0.061 0.000 0.681 276 V HN 0.497 nan 8.190 nan 0.000 0.462 277 E N 1.980 122.202 120.200 0.036 0.000 2.001 277 E HA -0.174 4.182 4.350 0.009 0.000 0.195 277 E C 2.434 179.045 176.600 0.018 0.000 1.002 277 E CA 2.059 58.473 56.400 0.023 0.000 0.819 277 E CB -0.313 29.400 29.700 0.022 0.000 0.769 277 E HN 0.825 nan 8.360 nan 0.000 0.454 278 S N 0.355 116.066 115.700 0.018 0.000 2.515 278 S HA -0.104 4.372 4.470 0.009 0.000 0.231 278 S C 0.561 175.170 174.600 0.014 0.000 0.987 278 S CA 0.579 58.787 58.200 0.013 0.000 0.936 278 S CB -0.024 63.182 63.200 0.010 0.000 0.766 278 S HN 0.188 nan 8.310 nan 0.000 0.528 279 E N 0.273 120.483 120.200 0.017 0.000 2.660 279 E HA -0.182 4.174 4.350 0.009 0.000 0.260 279 E C -0.443 176.165 176.600 0.013 0.000 1.122 279 E CA 1.128 57.536 56.400 0.014 0.000 0.755 279 E CB -1.676 28.029 29.700 0.009 0.000 1.345 279 E HN 0.754 nan 8.360 nan 0.000 0.421 280 K N -0.600 119.811 120.400 0.017 0.000 2.433 280 K HA 0.580 4.906 4.320 0.009 0.000 0.252 280 K C 0.428 177.046 176.600 0.029 0.000 1.015 280 K CA -1.024 55.276 56.287 0.023 0.000 0.860 280 K CB 1.334 33.846 32.500 0.020 0.000 1.359 280 K HN -0.118 nan 8.250 nan 0.000 0.452 281 L N 1.892 123.143 121.223 0.047 0.000 2.485 281 L HA 0.065 4.411 4.340 0.009 0.000 0.275 281 L C 0.271 177.160 176.870 0.031 0.000 1.207 281 L CA 0.233 55.110 54.840 0.062 0.000 0.855 281 L CB 0.253 42.372 42.059 0.100 0.000 1.114 281 L HN 0.550 nan 8.230 nan 0.000 0.485 282 Q N 3.460 123.275 119.800 0.026 0.000 2.312 282 Q HA 0.508 4.854 4.340 0.009 0.000 0.263 282 Q C -1.409 174.598 176.000 0.012 0.000 0.995 282 Q CA -0.763 55.044 55.803 0.007 0.000 0.853 282 Q CB 1.964 30.701 28.738 -0.001 0.000 1.300 282 Q HN 0.440 nan 8.270 nan 0.000 0.448 283 I N 3.773 124.344 120.570 0.002 0.000 2.447 283 I HA 0.399 4.574 4.170 0.009 0.000 0.287 283 I C -0.784 175.342 176.117 0.014 0.000 1.023 283 I CA -0.504 60.803 61.300 0.012 0.000 1.083 283 I CB 1.702 39.698 38.000 -0.007 0.000 1.245 283 I HN 0.717 nan 8.210 nan 0.000 0.434 284 D N 6.627 127.059 120.400 0.054 0.000 2.350 284 D HA 0.678 5.324 4.640 0.009 0.000 0.238 284 D C -0.202 176.200 176.300 0.170 0.000 0.989 284 D CA -0.255 53.776 54.000 0.052 0.000 0.921 284 D CB 3.286 44.033 40.800 -0.088 0.000 1.297 284 D HN 0.472 nan 8.370 nan 0.000 0.490 285 I N -2.661 117.994 120.570 0.141 0.000 2.892 285 I HA 0.878 5.053 4.170 0.009 0.000 0.306 285 I C -1.206 175.054 176.117 0.238 0.000 1.078 285 I CA -0.960 60.448 61.300 0.179 0.000 1.032 285 I CB 2.350 40.390 38.000 0.068 0.000 1.229 285 I HN 0.395 nan 8.210 nan 0.000 0.435 286 A N 2.197 125.177 122.820 0.266 0.000 2.572 286 A HA 0.992 5.318 4.320 0.009 0.000 0.295 286 A C -0.597 177.198 177.584 0.351 0.000 1.072 286 A CA -0.147 52.065 52.037 0.293 0.000 0.691 286 A CB 1.529 20.621 19.000 0.154 0.000 1.291 286 A HN 1.388 nan 8.150 nan 0.000 0.404 287 G N -0.902 108.156 108.800 0.430 0.000 2.649 287 G HA2 0.634 4.600 3.960 0.009 0.000 0.290 287 G HA3 0.634 4.600 3.960 0.009 0.000 0.290 287 G C -0.630 174.432 174.900 0.270 0.000 1.426 287 G CA 0.377 45.734 45.100 0.429 0.000 0.794 287 G HN 0.996 nan 8.290 nan 0.000 0.483 288 T N -1.489 113.173 114.554 0.180 0.000 2.893 288 T HA 0.844 5.200 4.350 0.009 0.000 0.279 288 T C 0.099 174.682 174.700 -0.195 0.000 0.991 288 T CA 0.580 62.712 62.100 0.054 0.000 0.950 288 T CB 1.252 70.177 68.868 0.096 0.000 1.223 288 T HN 1.811 nan 8.240 nan 0.000 0.585 289 A N -0.044 122.421 122.820 -0.591 0.000 2.588 289 A HA 0.790 5.116 4.320 0.009 0.000 0.290 289 A C -1.475 175.651 177.584 -0.763 0.000 1.136 289 A CA -0.570 51.095 52.037 -0.620 0.000 0.681 289 A CB 1.421 20.116 19.000 -0.508 0.000 1.282 289 A HN 1.031 nan 8.150 nan 0.000 0.421 290 V N -0.050 119.697 119.914 -0.278 0.000 2.891 290 V HA 0.544 4.670 4.120 0.009 0.000 0.304 290 V C -1.417 174.573 176.094 -0.173 0.000 1.171 290 V CA -0.628 61.600 62.300 -0.121 0.000 0.943 290 V CB 1.773 33.536 31.823 -0.101 0.000 1.037 290 V HN 1.331 nan 8.190 nan 0.000 0.427 291 Y N 5.112 125.134 120.300 -0.464 0.000 2.610 291 Y HA 0.337 4.892 4.550 0.008 0.000 0.332 291 Y C 0.471 176.060 175.900 -0.518 0.000 1.201 291 Y CA 1.114 58.619 58.100 -0.991 0.000 1.465 291 Y CB 1.424 39.535 38.460 -0.580 0.000 1.283 291 Y HN 0.452 nan 8.280 nan 0.000 0.563 292 V N 4.743 123.942 119.914 -1.193 0.000 2.948 292 V HA 0.175 4.300 4.120 0.009 0.000 0.234 292 V C -0.362 175.124 176.094 -1.014 0.000 1.205 292 V CA 0.990 62.740 62.300 -0.918 0.000 1.234 292 V CB 0.219 31.415 31.823 -1.045 0.000 1.020 292 V HN 0.814 nan 8.190 nan 0.000 0.491 293 K N 0.168 119.951 120.400 -1.029 0.000 2.617 293 K HA 0.614 4.939 4.320 0.009 0.000 0.293 293 K C -1.315 175.185 176.600 -0.167 0.000 1.034 293 K CA -0.764 55.236 56.287 -0.478 0.000 0.884 293 K CB 2.517 34.961 32.500 -0.094 0.000 1.541 293 K HN 0.057 nan 8.250 nan 0.000 0.409 294 E N 0.814 121.027 120.200 0.021 0.000 2.293 294 E HA 0.608 4.964 4.350 0.009 0.000 0.270 294 E C -1.655 174.984 176.600 0.064 0.000 0.879 294 E CA -0.903 55.383 56.400 -0.189 0.000 0.756 294 E CB 1.419 30.840 29.700 -0.464 0.000 1.208 294 E HN 0.523 nan 8.360 nan 0.000 0.428 295 F N -0.196 119.613 119.950 -0.235 0.000 2.686 295 F HA 0.532 5.064 4.527 0.009 0.000 0.311 295 F C -1.050 174.668 175.800 -0.137 0.000 1.128 295 F CA -1.073 56.841 58.000 -0.143 0.000 0.946 295 F CB 1.047 39.989 39.000 -0.096 0.000 1.336 295 F HN 0.228 nan 8.300 nan 0.000 0.457 296 E N 1.304 121.487 120.200 -0.027 0.000 2.231 296 E HA 0.615 4.970 4.350 0.009 0.000 0.277 296 E C -1.347 175.220 176.600 -0.056 0.000 0.999 296 E CA -1.158 55.178 56.400 -0.108 0.000 0.827 296 E CB 2.623 32.301 29.700 -0.035 0.000 1.101 296 E HN 0.474 nan 8.360 nan 0.000 0.393 297 V N 3.788 123.631 119.914 -0.118 0.000 2.487 297 V HA 0.233 4.359 4.120 0.009 0.000 0.298 297 V C -0.786 175.287 176.094 -0.035 0.000 1.028 297 V CA -0.846 61.422 62.300 -0.053 0.000 0.860 297 V CB 1.249 33.018 31.823 -0.090 0.000 0.991 297 V HN 0.474 nan 8.190 nan 0.000 0.427 298 L N 6.654 127.870 121.223 -0.012 0.000 2.275 298 L HA 0.640 4.986 4.340 0.009 0.000 0.288 298 L C -0.025 176.837 176.870 -0.014 0.000 1.046 298 L CA 0.365 55.198 54.840 -0.012 0.000 0.805 298 L CB 1.051 43.107 42.059 -0.005 0.000 1.193 298 L HN 0.655 nan 8.230 nan 0.000 0.426 299 I N 0.000 120.559 120.570 -0.018 0.000 2.984 299 I HA 0.000 4.176 4.170 0.009 0.000 0.288 299 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 299 I CB 0.000 37.982 38.000 -0.031 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494