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 3d0k_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPADLTNADR IALELGHAGR NAIPYLDDDR NADRPFTLNT YRPYGYTPDR DATA SEQUENCE PVVVVQHGVL RNGADYRDFW IPAADRHKLL IVAPTFSDEI WPGVESYNNG DATA SEQUENCE RAFTAAGNPR HVDGWTYALV ARVLANIRAA EIADCEQVYL FGHSAGGQFV DATA SEQUENCE HRLXSSQPHA PFHAVTAANP GWYTLPTFEH RFPEGLDGVG LTEDHLARLL DATA SEQUENCE AYPXTILAGD QDIATXXPNL PSEPAALRQG PHRYARARHY YEAGQRAAAQ DATA SEQUENCE RGLPFGWQLQ VVPGIGHDGQ AXSQVCASLW FDGRXPDAAE LARLA 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 -0.016 0.000 0.988 2 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 2 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 3 P HA -0.286 nan 4.420 nan 0.000 0.216 3 P C 1.055 178.339 177.300 -0.026 0.000 1.154 3 P CA 1.879 64.968 63.100 -0.020 0.000 0.865 3 P CB 0.174 31.864 31.700 -0.017 0.000 0.789 4 A N -0.211 122.595 122.820 -0.024 0.000 1.986 4 A HA -0.252 4.067 4.320 -0.002 0.000 0.220 4 A C 1.938 179.501 177.584 -0.035 0.000 1.171 4 A CA 2.142 54.162 52.037 -0.029 0.000 0.640 4 A CB -1.308 17.680 19.000 -0.021 0.000 0.811 4 A HN 0.149 nan 8.150 nan 0.000 0.451 5 D N -0.457 119.926 120.400 -0.029 0.000 2.312 5 D HA 0.051 4.690 4.640 -0.002 0.000 0.211 5 D C 0.521 176.798 176.300 -0.037 0.000 0.964 5 D CA 0.155 54.137 54.000 -0.030 0.000 0.877 5 D CB -0.239 40.547 40.800 -0.022 0.000 0.924 5 D HN 0.424 nan 8.370 nan 0.000 0.515 6 L N 1.873 123.071 121.223 -0.041 0.000 2.540 6 L HA -0.023 4.316 4.340 -0.002 0.000 0.276 6 L C 1.400 178.229 176.870 -0.069 0.000 1.212 6 L CA -0.006 54.806 54.840 -0.048 0.000 0.893 6 L CB 0.230 42.261 42.059 -0.046 0.000 1.138 6 L HN 0.031 nan 8.230 nan 0.000 0.491 7 T N -0.581 113.933 114.554 -0.068 0.000 2.802 7 T HA 0.039 4.388 4.350 -0.002 0.000 0.305 7 T C 1.041 175.662 174.700 -0.131 0.000 1.053 7 T CA -0.184 61.861 62.100 -0.092 0.000 1.058 7 T CB 0.537 69.365 68.868 -0.067 0.000 0.988 7 T HN 0.631 nan 8.240 nan 0.000 0.539 8 N N 0.828 119.404 118.700 -0.206 0.000 2.069 8 N HA -0.117 4.622 4.740 -0.002 0.000 0.191 8 N C 2.296 177.736 175.510 -0.118 0.000 1.031 8 N CA 1.263 54.142 53.050 -0.284 0.000 0.852 8 N CB -0.425 37.730 38.487 -0.552 0.000 1.018 8 N HN 0.787 nan 8.380 nan 0.000 0.423 9 A N 0.934 123.715 122.820 -0.067 0.000 1.933 9 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 9 A C 1.663 179.231 177.584 -0.026 0.000 1.175 9 A CA 1.768 53.793 52.037 -0.021 0.000 0.628 9 A CB -0.439 18.556 19.000 -0.008 0.000 0.814 9 A HN 0.164 nan 8.150 nan 0.000 0.444 10 D N -0.931 119.445 120.400 -0.038 0.000 2.117 10 D HA -0.088 4.551 4.640 -0.002 0.000 0.197 10 D C 2.252 178.532 176.300 -0.033 0.000 0.987 10 D CA 1.083 55.064 54.000 -0.032 0.000 0.829 10 D CB -0.176 40.603 40.800 -0.035 0.000 0.961 10 D HN 0.372 nan 8.370 nan 0.000 0.460 11 R N -0.081 120.391 120.500 -0.048 0.000 2.073 11 R HA -0.030 4.309 4.340 -0.002 0.000 0.234 11 R C 2.404 178.688 176.300 -0.026 0.000 1.134 11 R CA 0.772 56.846 56.100 -0.043 0.000 0.952 11 R CB -0.290 29.969 30.300 -0.068 0.000 0.850 11 R HN 0.248 nan 8.270 nan 0.000 0.433 12 I N 0.396 120.955 120.570 -0.018 0.000 2.208 12 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 12 I C 2.567 178.674 176.117 -0.017 0.000 1.097 12 I CA 1.303 62.601 61.300 -0.003 0.000 1.363 12 I CB -0.396 37.620 38.000 0.027 0.000 1.051 12 I HN 0.217 nan 8.210 nan 0.000 0.413 13 A N 0.875 123.684 122.820 -0.019 0.000 1.908 13 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 13 A C 2.294 179.855 177.584 -0.038 0.000 1.181 13 A CA 1.496 53.516 52.037 -0.028 0.000 0.627 13 A CB -0.764 18.223 19.000 -0.022 0.000 0.818 13 A HN 0.386 nan 8.150 nan 0.000 0.445 14 L N -1.165 120.045 121.223 -0.022 0.000 2.044 14 L HA -0.097 4.242 4.340 -0.002 0.000 0.205 14 L C 2.368 179.243 176.870 0.007 0.000 1.075 14 L CA 1.367 56.205 54.840 -0.004 0.000 0.747 14 L CB -0.453 41.608 42.059 0.004 0.000 0.903 14 L HN 0.389 nan 8.230 nan 0.000 0.435 15 E N -0.360 119.837 120.200 -0.005 0.000 2.489 15 E HA 0.047 4.396 4.350 -0.002 0.000 0.193 15 E C 1.472 178.058 176.600 -0.024 0.000 1.057 15 E CA 0.245 56.645 56.400 -0.001 0.000 0.866 15 E CB 0.534 30.230 29.700 -0.007 0.000 0.916 15 E HN 0.443 nan 8.360 nan 0.000 0.500 16 L N -0.468 120.725 121.223 -0.050 0.000 3.069 16 L HA 0.229 4.568 4.340 -0.002 0.000 0.271 16 L C 1.670 178.462 176.870 -0.130 0.000 1.201 16 L CA -0.060 54.726 54.840 -0.089 0.000 1.015 16 L CB 0.733 42.743 42.059 -0.081 0.000 1.371 16 L HN 0.081 nan 8.230 nan 0.000 0.574 17 G N -1.335 107.366 108.800 -0.165 0.000 2.551 17 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.216 17 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.216 17 G C 0.157 174.771 174.900 -0.477 0.000 1.137 17 G CA 0.192 45.101 45.100 -0.318 0.000 0.798 17 G HN 0.364 nan 8.290 nan 0.000 0.536 18 H N -0.996 118.013 119.070 -0.102 0.000 2.621 18 H HA 0.636 5.191 4.556 -0.002 0.000 0.360 18 H C 0.246 175.422 175.328 -0.254 0.000 1.163 18 H CA -0.475 55.488 56.048 -0.142 0.000 1.194 18 H CB 1.741 31.442 29.762 -0.103 0.000 1.649 18 H HN 0.197 nan 8.280 nan 0.000 0.532 19 A N 1.619 124.275 122.820 -0.273 0.000 2.520 19 A HA 0.495 4.814 4.320 -0.002 0.000 0.235 19 A C 0.969 178.281 177.584 -0.454 0.000 1.065 19 A CA 0.939 52.618 52.037 -0.597 0.000 0.764 19 A CB -0.666 17.489 19.000 -1.408 0.000 1.002 19 A HN 1.105 nan 8.150 nan 0.000 0.502 20 G N 1.147 109.629 108.800 -0.530 0.000 2.331 20 G HA2 0.094 4.053 3.960 -0.002 0.000 0.479 20 G HA3 0.094 4.053 3.960 -0.002 0.000 0.479 20 G C -0.643 174.176 174.900 -0.135 0.000 1.262 20 G CA -0.620 44.331 45.100 -0.248 0.000 1.029 20 G HN 0.916 nan 8.290 nan 0.000 0.487 21 R N 0.307 120.879 120.500 0.119 0.000 2.500 21 R HA 0.647 4.986 4.340 -0.002 0.000 0.275 21 R C -0.370 175.958 176.300 0.047 0.000 1.051 21 R CA -0.680 55.516 56.100 0.159 0.000 1.088 21 R CB 1.155 31.555 30.300 0.167 0.000 1.063 21 R HN 0.560 nan 8.270 nan 0.000 0.511 22 N N -0.773 117.949 118.700 0.036 0.000 2.708 22 N HA 0.451 5.190 4.740 -0.002 0.000 0.257 22 N C -2.016 173.501 175.510 0.012 0.000 1.373 22 N CA -0.568 52.489 53.050 0.012 0.000 0.843 22 N CB 2.378 40.860 38.487 -0.009 0.000 1.503 22 N HN 0.672 nan 8.380 nan 0.000 0.504 23 A N 1.820 124.642 122.820 0.004 0.000 2.311 23 A HA 0.694 5.013 4.320 -0.002 0.000 0.306 23 A C -0.831 176.748 177.584 -0.007 0.000 1.189 23 A CA -0.514 51.523 52.037 -0.001 0.000 0.791 23 A CB 0.029 19.028 19.000 -0.002 0.000 1.172 23 A HN 0.527 nan 8.150 nan 0.000 0.481 24 I N 3.838 124.401 120.570 -0.011 0.000 2.354 24 I HA 0.307 4.476 4.170 -0.002 0.000 0.286 24 I C -2.498 173.601 176.117 -0.028 0.000 1.007 24 I CA -2.229 59.063 61.300 -0.014 0.000 1.167 24 I CB 2.048 40.048 38.000 -0.000 0.000 1.320 24 I HN 0.352 nan 8.210 nan 0.000 0.458 25 P HA 0.078 nan 4.420 nan 0.000 0.271 25 P C -1.417 175.826 177.300 -0.095 0.000 1.216 25 P CA 0.185 63.248 63.100 -0.061 0.000 0.776 25 P CB 0.331 32.004 31.700 -0.045 0.000 0.881 26 Y N 3.090 123.175 120.300 -0.359 0.000 2.442 26 Y HA 0.583 5.132 4.550 -0.002 0.000 0.344 26 Y C -1.468 174.168 175.900 -0.440 0.000 0.976 26 Y CA -1.009 56.800 58.100 -0.485 0.000 1.040 26 Y CB 1.491 39.415 38.460 -0.894 0.000 1.228 26 Y HN 0.199 nan 8.280 nan 0.000 0.451 27 L N 6.603 127.608 121.223 -0.364 0.000 2.446 27 L HA 0.314 4.653 4.340 -0.002 0.000 0.268 27 L C -1.447 175.420 176.870 -0.005 0.000 0.975 27 L CA -0.466 54.341 54.840 -0.056 0.000 0.848 27 L CB 1.375 43.413 42.059 -0.035 0.000 1.225 27 L HN 0.855 nan 8.230 nan 0.000 0.410 28 D N 2.618 123.212 120.400 0.323 0.000 2.435 28 D HA 0.034 4.673 4.640 -0.002 0.000 0.230 28 D C 0.830 177.257 176.300 0.211 0.000 1.215 28 D CA 0.144 54.349 54.000 0.343 0.000 0.947 28 D CB 0.812 41.946 40.800 0.557 0.000 1.048 28 D HN 0.575 nan 8.370 nan 0.000 0.512 29 D N 2.268 122.731 120.400 0.104 0.000 2.218 29 D HA -0.167 4.472 4.640 -0.002 0.000 0.204 29 D C 1.198 177.545 176.300 0.078 0.000 0.976 29 D CA 0.944 54.986 54.000 0.070 0.000 0.853 29 D CB 0.308 41.123 40.800 0.025 0.000 0.939 29 D HN 0.539 nan 8.370 nan 0.000 0.481 30 D N -0.358 120.097 120.400 0.092 0.000 2.083 30 D HA -0.043 4.596 4.640 -0.002 0.000 0.199 30 D C 1.537 177.890 176.300 0.088 0.000 0.980 30 D CA 1.217 55.264 54.000 0.078 0.000 0.851 30 D CB 0.163 41.010 40.800 0.078 0.000 0.997 30 D HN 0.011 nan 8.370 nan 0.000 0.449 31 R N -0.815 119.761 120.500 0.126 0.000 2.362 31 R HA 0.296 4.635 4.340 -0.002 0.000 0.227 31 R C 0.069 176.464 176.300 0.158 0.000 0.905 31 R CA 0.007 56.182 56.100 0.125 0.000 1.067 31 R CB 0.434 30.808 30.300 0.124 0.000 1.078 31 R HN 0.169 nan 8.270 nan 0.000 0.516 32 N N -0.123 118.696 118.700 0.197 0.000 2.598 32 N HA 0.116 4.855 4.740 -0.002 0.000 0.295 32 N C 0.100 175.716 175.510 0.177 0.000 1.729 32 N CA 0.068 53.248 53.050 0.217 0.000 0.877 32 N CB 1.648 40.394 38.487 0.431 0.000 1.405 32 N HN 0.039 nan 8.380 nan 0.000 0.491 33 A N 0.346 123.232 122.820 0.111 0.000 1.978 33 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 33 A C 1.805 179.419 177.584 0.050 0.000 1.170 33 A CA 1.578 53.663 52.037 0.079 0.000 0.636 33 A CB -0.203 18.827 19.000 0.050 0.000 0.810 33 A HN 0.204 nan 8.150 nan 0.000 0.448 34 D N -0.917 119.491 120.400 0.013 0.000 2.371 34 D HA -0.020 4.620 4.640 -0.002 0.000 0.221 34 D C 0.674 176.934 176.300 -0.066 0.000 0.986 34 D CA 0.535 54.516 54.000 -0.032 0.000 0.899 34 D CB 0.009 40.771 40.800 -0.063 0.000 0.902 34 D HN 0.379 nan 8.370 nan 0.000 0.530 35 R N 0.717 121.199 120.500 -0.030 0.000 2.639 35 R HA 0.262 4.601 4.340 -0.002 0.000 0.273 35 R C -2.502 174.021 176.300 0.371 0.000 1.732 35 R CA -1.400 54.641 56.100 -0.098 0.000 1.586 35 R CB 1.724 31.565 30.300 -0.766 0.000 1.263 35 R HN 0.142 nan 8.270 nan 0.000 0.615 36 P HA 0.080 nan 4.420 nan 0.000 0.271 36 P C -0.609 177.092 177.300 0.668 0.000 1.233 36 P CA 0.165 63.501 63.100 0.393 0.000 0.789 36 P CB 0.525 32.334 31.700 0.182 0.000 0.951 37 F N -3.012 117.112 119.950 0.291 0.000 2.923 37 F HA 0.716 5.242 4.527 -0.002 0.000 0.323 37 F C -1.281 174.517 175.800 -0.003 0.000 1.189 37 F CA -0.940 57.111 58.000 0.084 0.000 0.930 37 F CB 0.807 39.660 39.000 -0.244 0.000 1.414 37 F HN 0.082 nan 8.300 nan 0.000 0.496 38 T N 2.166 116.730 114.554 0.017 0.000 2.861 38 T HA 0.582 4.931 4.350 -0.002 0.000 0.287 38 T C -0.902 173.771 174.700 -0.045 0.000 1.003 38 T CA -0.583 61.485 62.100 -0.054 0.000 0.977 38 T CB 1.610 70.469 68.868 -0.016 0.000 0.996 38 T HN 0.583 nan 8.240 nan 0.000 0.448 39 L N 3.783 124.974 121.223 -0.053 0.000 2.255 39 L HA 0.417 4.756 4.340 -0.002 0.000 0.289 39 L C 0.292 177.156 176.870 -0.010 0.000 1.046 39 L CA -0.811 54.015 54.840 -0.023 0.000 0.816 39 L CB 0.386 42.439 42.059 -0.010 0.000 1.197 39 L HN 0.489 nan 8.230 nan 0.000 0.427 40 N N 2.869 121.568 118.700 -0.002 0.000 2.420 40 N HA 0.250 4.989 4.740 -0.002 0.000 0.249 40 N C -0.121 175.405 175.510 0.026 0.000 1.033 40 N CA -0.044 53.013 53.050 0.011 0.000 0.944 40 N CB 1.733 40.228 38.487 0.014 0.000 1.113 40 N HN 0.600 nan 8.380 nan 0.000 0.502 41 T N -0.593 113.980 114.554 0.032 0.000 2.930 41 T HA 0.523 4.872 4.350 -0.002 0.000 0.290 41 T C -0.983 173.780 174.700 0.105 0.000 1.052 41 T CA -0.721 61.400 62.100 0.035 0.000 1.017 41 T CB 1.954 70.813 68.868 -0.016 0.000 1.137 41 T HN 0.356 nan 8.240 nan 0.000 0.511 42 Y N 0.575 120.838 120.300 -0.062 0.000 2.386 42 Y HA 0.609 5.158 4.550 -0.001 0.000 0.334 42 Y C -0.571 175.252 175.900 -0.129 0.000 1.002 42 Y CA -1.143 56.918 58.100 -0.065 0.000 1.068 42 Y CB 1.757 40.208 38.460 -0.016 0.000 1.203 42 Y HN 0.942 nan 8.280 nan 0.000 0.443 43 R N 8.248 128.280 120.500 -0.781 0.000 2.360 43 R HA 0.522 4.861 4.340 -0.002 0.000 0.318 43 R C -3.008 172.731 176.300 -0.935 0.000 0.950 43 R CA -2.164 53.510 56.100 -0.710 0.000 0.837 43 R CB 1.501 31.512 30.300 -0.482 0.000 1.165 43 R HN 0.420 nan 8.270 nan 0.000 0.458 44 P HA 0.046 nan 4.420 nan 0.000 0.276 44 P C -0.931 176.267 177.300 -0.171 0.000 1.252 44 P CA -0.228 62.722 63.100 -0.250 0.000 0.802 44 P CB 0.625 32.397 31.700 0.119 0.000 1.035 45 Y N -0.103 120.192 120.300 -0.009 0.000 2.597 45 Y HA 0.281 4.830 4.550 -0.002 0.000 0.336 45 Y C 2.098 178.030 175.900 0.053 0.000 1.216 45 Y CA 2.015 60.130 58.100 0.025 0.000 1.463 45 Y CB -0.385 38.093 38.460 0.030 0.000 1.303 45 Y HN 0.797 nan 8.280 nan 0.000 0.576 46 G N 1.711 110.627 108.800 0.193 0.000 2.148 46 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.254 46 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.254 46 G C -0.223 174.729 174.900 0.085 0.000 0.981 46 G CA -0.176 44.996 45.100 0.120 0.000 0.670 46 G HN 0.709 nan 8.290 nan 0.000 0.528 47 Y N 2.450 122.738 120.300 -0.020 0.000 2.511 47 Y HA 0.438 4.987 4.550 -0.002 0.000 0.332 47 Y C 1.082 176.962 175.900 -0.033 0.000 1.177 47 Y CA 0.997 59.074 58.100 -0.038 0.000 1.422 47 Y CB 0.770 39.183 38.460 -0.079 0.000 1.271 47 Y HN 0.446 nan 8.280 nan 0.000 0.550 48 T N 3.986 118.045 114.554 -0.825 0.000 2.906 48 T HA 0.368 4.717 4.350 -0.002 0.000 0.295 48 T C -2.352 171.885 174.700 -0.772 0.000 1.061 48 T CA -2.250 59.518 62.100 -0.554 0.000 1.000 48 T CB 1.992 70.688 68.868 -0.288 0.000 1.103 48 T HN 0.377 nan 8.240 nan 0.000 0.486 49 P HA -0.029 nan 4.420 nan 0.000 0.228 49 P C 0.912 178.129 177.300 -0.139 0.000 1.151 49 P CA 0.844 63.853 63.100 -0.151 0.000 0.770 49 P CB -0.010 31.667 31.700 -0.037 0.000 0.786 50 D N -1.577 118.712 120.400 -0.185 0.000 2.347 50 D HA -0.046 4.593 4.640 -0.002 0.000 0.213 50 D C 0.698 176.934 176.300 -0.108 0.000 0.985 50 D CA 0.205 54.138 54.000 -0.112 0.000 0.879 50 D CB -0.005 40.738 40.800 -0.095 0.000 0.919 50 D HN 0.060 nan 8.370 nan 0.000 0.526 51 R N 1.366 121.728 120.500 -0.230 0.000 2.637 51 R HA 0.352 4.691 4.340 -0.002 0.000 0.269 51 R C -2.251 174.122 176.300 0.121 0.000 1.089 51 R CA -1.670 54.362 56.100 -0.115 0.000 1.177 51 R CB -0.343 29.790 30.300 -0.279 0.000 1.091 51 R HN 0.070 nan 8.270 nan 0.000 0.540 52 P HA 0.082 nan 4.420 nan 0.000 0.272 52 P C -0.673 176.778 177.300 0.251 0.000 1.230 52 P CA -0.191 63.052 63.100 0.238 0.000 0.788 52 P CB 0.561 32.382 31.700 0.200 0.000 0.949 53 V N 2.234 122.297 119.914 0.249 0.000 2.540 53 V HA 0.306 4.426 4.120 -0.002 0.000 0.302 53 V C -0.151 176.055 176.094 0.188 0.000 1.035 53 V CA -0.618 61.778 62.300 0.161 0.000 0.873 53 V CB 2.139 34.043 31.823 0.135 0.000 0.992 53 V HN 0.186 nan 8.190 nan 0.000 0.428 54 V N 5.486 125.445 119.914 0.075 0.000 2.384 54 V HA 0.423 4.542 4.120 -0.002 0.000 0.287 54 V C -0.104 175.973 176.094 -0.028 0.000 1.020 54 V CA -0.617 61.698 62.300 0.026 0.000 0.850 54 V CB 1.828 33.548 31.823 -0.172 0.000 0.987 54 V HN 0.609 nan 8.190 nan 0.000 0.436 55 V N 6.062 126.012 119.914 0.059 0.000 2.407 55 V HA 0.440 4.559 4.120 -0.002 0.000 0.278 55 V C -0.045 176.064 176.094 0.025 0.000 1.037 55 V CA -0.357 61.974 62.300 0.052 0.000 0.900 55 V CB 1.743 33.648 31.823 0.136 0.000 0.983 55 V HN 0.613 nan 8.190 nan 0.000 0.459 56 V N 5.208 125.108 119.914 -0.022 0.000 2.487 56 V HA 0.470 4.589 4.120 -0.002 0.000 0.298 56 V C -0.467 175.628 176.094 0.001 0.000 1.028 56 V CA -0.687 61.646 62.300 0.056 0.000 0.860 56 V CB 1.871 33.664 31.823 -0.049 0.000 0.991 56 V HN 0.780 nan 8.190 nan 0.000 0.427 57 Q N 4.350 124.109 119.800 -0.069 0.000 2.333 57 Q HA 0.369 4.708 4.340 -0.002 0.000 0.265 57 Q C -0.047 175.679 176.000 -0.456 0.000 0.989 57 Q CA -0.436 55.166 55.803 -0.336 0.000 0.842 57 Q CB 1.744 30.227 28.738 -0.426 0.000 1.262 57 Q HN 0.992 nan 8.270 nan 0.000 0.451 58 H N -0.060 118.776 119.070 -0.391 0.000 2.745 58 H HA 0.419 4.974 4.556 -0.001 0.000 0.373 58 H C 0.271 175.405 175.328 -0.324 0.000 1.226 58 H CA -0.060 55.561 56.048 -0.712 0.000 1.435 58 H CB 0.752 30.349 29.762 -0.275 0.000 1.461 58 H HN 0.618 nan 8.280 nan 0.000 0.616 59 G N -0.180 108.642 108.800 0.037 0.000 2.666 59 G HA2 0.101 4.060 3.960 -0.002 0.000 0.207 59 G HA3 0.101 4.060 3.960 -0.002 0.000 0.207 59 G C 0.835 175.933 174.900 0.330 0.000 1.481 59 G CA 0.010 45.265 45.100 0.258 0.000 1.071 59 G HN 0.535 nan 8.290 nan 0.000 0.572 60 V N -0.030 120.048 119.914 0.272 0.000 2.759 60 V HA 0.014 4.133 4.120 -0.002 0.000 0.256 60 V C 2.566 178.731 176.094 0.119 0.000 1.080 60 V CA 1.207 63.634 62.300 0.211 0.000 1.101 60 V CB -0.513 31.423 31.823 0.188 0.000 0.698 60 V HN 0.446 nan 8.190 nan 0.000 0.477 61 L N 0.037 121.332 121.223 0.120 0.000 2.478 61 L HA 0.124 4.463 4.340 -0.002 0.000 0.223 61 L C 1.246 178.060 176.870 -0.093 0.000 1.140 61 L CA 0.187 55.058 54.840 0.052 0.000 0.842 61 L CB -0.296 41.829 42.059 0.111 0.000 0.953 61 L HN 0.282 nan 8.230 nan 0.000 0.452 62 R N 0.485 120.806 120.500 -0.298 0.000 3.651 62 R HA -0.145 4.194 4.340 -0.002 0.000 0.292 62 R C -0.147 175.776 176.300 -0.627 0.000 1.161 62 R CA 0.754 56.316 56.100 -0.898 0.000 0.787 62 R CB -2.992 27.008 30.300 -0.500 0.000 1.249 62 R HN 0.628 nan 8.270 nan 0.000 0.476 63 N N -0.369 118.180 118.700 -0.252 0.000 3.298 63 N HA 0.161 4.900 4.740 -0.002 0.000 0.292 63 N C 1.195 176.754 175.510 0.083 0.000 1.271 63 N CA 0.336 53.362 53.050 -0.040 0.000 1.184 63 N CB 0.554 39.077 38.487 0.060 0.000 1.452 63 N HN 0.256 nan 8.380 nan 0.000 0.534 64 G N 0.649 109.450 108.800 0.000 0.000 2.422 64 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.218 64 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.218 64 G C 1.377 176.315 174.900 0.064 0.000 1.146 64 G CA 0.849 46.031 45.100 0.137 0.000 0.769 64 G HN 0.610 nan 8.290 nan 0.000 0.547 65 A N 0.854 123.669 122.820 -0.009 0.000 1.933 65 A HA -0.028 4.291 4.320 -0.002 0.000 0.218 65 A C 2.100 179.600 177.584 -0.139 0.000 1.175 65 A CA 2.050 54.060 52.037 -0.045 0.000 0.628 65 A CB -0.332 18.643 19.000 -0.041 0.000 0.814 65 A HN 0.267 nan 8.150 nan 0.000 0.444 66 D N -1.503 118.771 120.400 -0.209 0.000 2.117 66 D HA -0.111 4.528 4.640 -0.002 0.000 0.198 66 D C 1.631 177.262 176.300 -1.114 0.000 0.982 66 D CA 1.238 54.918 54.000 -0.534 0.000 0.828 66 D CB -0.355 40.192 40.800 -0.421 0.000 0.967 66 D HN 0.587 nan 8.370 nan 0.000 0.464 67 Y N 0.748 120.674 120.300 -0.624 0.000 2.242 67 Y HA -0.100 4.450 4.550 -0.001 0.000 0.291 67 Y C 2.473 178.307 175.900 -0.109 0.000 1.137 67 Y CA 0.938 58.789 58.100 -0.414 0.000 1.181 67 Y CB 0.008 38.528 38.460 0.100 0.000 0.989 67 Y HN -0.144 nan 8.280 nan 0.000 0.527 68 R N 0.995 121.519 120.500 0.040 0.000 2.083 68 R HA -0.190 4.149 4.340 -0.002 0.000 0.237 68 R C 1.242 177.559 176.300 0.028 0.000 1.137 68 R CA 2.174 58.322 56.100 0.079 0.000 0.951 68 R CB -0.659 29.668 30.300 0.045 0.000 0.851 68 R HN 0.307 nan 8.270 nan 0.000 0.434 69 D N 0.127 120.445 120.400 -0.137 0.000 2.149 69 D HA -0.155 4.484 4.640 -0.002 0.000 0.198 69 D C 1.819 178.107 176.300 -0.021 0.000 0.990 69 D CA 1.046 54.961 54.000 -0.141 0.000 0.839 69 D CB -0.414 40.274 40.800 -0.186 0.000 0.948 69 D HN 0.200 nan 8.370 nan 0.000 0.460 70 F N -0.895 119.036 119.950 -0.031 0.000 2.202 70 F HA -0.106 4.419 4.527 -0.002 0.000 0.301 70 F C 1.850 177.517 175.800 -0.220 0.000 1.082 70 F CA 0.095 58.004 58.000 -0.151 0.000 1.313 70 F CB -1.202 37.665 39.000 -0.221 0.000 1.024 70 F HN 0.110 nan 8.300 nan 0.000 0.495 71 W N -0.382 120.955 121.300 0.061 0.000 3.290 71 W HA 0.245 4.904 4.660 -0.001 0.000 0.287 71 W C 2.054 178.529 176.519 -0.073 0.000 1.288 71 W CA -0.105 57.247 57.345 0.012 0.000 1.725 71 W CB -0.539 28.951 29.460 0.051 0.000 1.103 71 W HN -0.052 nan 8.180 nan 0.000 0.670 72 I N 1.474 122.020 120.570 -0.039 0.000 2.179 72 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 72 I C -0.416 175.608 176.117 -0.156 0.000 1.088 72 I CA 1.273 62.365 61.300 -0.346 0.000 1.357 72 I CB -1.600 36.041 38.000 -0.598 0.000 1.051 72 I HN -0.169 nan 8.210 nan 0.000 0.409 73 P HA -0.173 nan 4.420 nan 0.000 0.215 73 P C 1.440 178.733 177.300 -0.012 0.000 1.153 73 P CA 1.824 64.889 63.100 -0.058 0.000 0.853 73 P CB -0.031 31.622 31.700 -0.078 0.000 0.788 74 A N -0.053 122.784 122.820 0.030 0.000 1.898 74 A HA -0.055 4.264 4.320 -0.002 0.000 0.216 74 A C 2.330 180.020 177.584 0.175 0.000 1.181 74 A CA 1.955 54.088 52.037 0.160 0.000 0.620 74 A CB -1.569 17.578 19.000 0.245 0.000 0.819 74 A HN 0.187 nan 8.150 nan 0.000 0.442 75 A N -0.057 122.876 122.820 0.188 0.000 1.902 75 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 75 A C 1.800 179.510 177.584 0.210 0.000 1.181 75 A CA 1.885 54.055 52.037 0.221 0.000 0.623 75 A CB -0.529 18.680 19.000 0.349 0.000 0.818 75 A HN 0.447 nan 8.150 nan 0.000 0.443 76 D N -0.871 119.642 120.400 0.188 0.000 2.117 76 D HA -0.100 4.539 4.640 -0.002 0.000 0.198 76 D C 2.161 178.492 176.300 0.052 0.000 0.982 76 D CA 0.860 54.961 54.000 0.169 0.000 0.828 76 D CB -0.265 40.614 40.800 0.132 0.000 0.967 76 D HN 0.291 nan 8.370 nan 0.000 0.464 77 R N -0.312 120.157 120.500 -0.052 0.000 2.119 77 R HA -0.040 4.299 4.340 -0.002 0.000 0.222 77 R C 1.061 177.160 176.300 -0.335 0.000 1.088 77 R CA 0.886 56.848 56.100 -0.230 0.000 0.984 77 R CB -0.003 30.076 30.300 -0.368 0.000 0.884 77 R HN 0.369 nan 8.270 nan 0.000 0.447 78 H N -0.321 118.748 119.070 -0.003 0.000 2.652 78 H HA 0.202 4.757 4.556 -0.002 0.000 0.274 78 H C -0.307 174.984 175.328 -0.061 0.000 1.021 78 H CA -0.320 55.687 56.048 -0.069 0.000 1.187 78 H CB 0.675 30.299 29.762 -0.229 0.000 1.505 78 H HN -0.149 nan 8.280 nan 0.000 0.530 79 K N 1.053 121.512 120.400 0.098 0.000 3.619 79 K HA -0.165 4.154 4.320 -0.002 0.000 0.275 79 K C -1.066 175.668 176.600 0.223 0.000 0.993 79 K CA 0.388 56.774 56.287 0.166 0.000 0.787 79 K CB -1.990 30.586 32.500 0.126 0.000 1.431 79 K HN 0.424 nan 8.250 nan 0.000 0.451 80 L N 0.712 122.019 121.223 0.140 0.000 2.309 80 L HA 0.424 4.763 4.340 -0.002 0.000 0.282 80 L C 0.580 177.453 176.870 0.004 0.000 1.036 80 L CA -1.280 53.602 54.840 0.070 0.000 0.806 80 L CB 0.992 43.019 42.059 -0.054 0.000 1.220 80 L HN 0.102 nan 8.230 nan 0.000 0.429 81 L N 4.531 125.658 121.223 -0.161 0.000 2.313 81 L HA 0.360 4.699 4.340 -0.002 0.000 0.282 81 L C -0.386 176.411 176.870 -0.121 0.000 1.092 81 L CA 0.144 54.749 54.840 -0.391 0.000 0.831 81 L CB 0.340 42.019 42.059 -0.633 0.000 1.159 81 L HN 0.293 nan 8.230 nan 0.000 0.442 82 I N 6.648 127.195 120.570 -0.039 0.000 2.336 82 I HA 0.363 4.532 4.170 -0.002 0.000 0.292 82 I C -0.302 175.808 176.117 -0.012 0.000 0.991 82 I CA -0.507 60.795 61.300 0.004 0.000 1.227 82 I CB 1.381 39.450 38.000 0.116 0.000 1.366 82 I HN 0.234 nan 8.210 nan 0.000 0.466 83 V N 5.511 125.408 119.914 -0.028 0.000 2.482 83 V HA 0.652 4.771 4.120 -0.002 0.000 0.295 83 V C 0.122 176.210 176.094 -0.011 0.000 1.026 83 V CA -0.720 61.574 62.300 -0.011 0.000 0.856 83 V CB 1.718 33.540 31.823 -0.002 0.000 1.001 83 V HN 0.845 nan 8.190 nan 0.000 0.424 84 A N 6.931 129.751 122.820 0.001 0.000 2.399 84 A HA 0.799 5.118 4.320 -0.002 0.000 0.327 84 A C -2.811 174.756 177.584 -0.029 0.000 1.367 84 A CA -1.691 50.347 52.037 0.001 0.000 0.842 84 A CB 0.629 19.663 19.000 0.057 0.000 1.142 84 A HN 0.584 nan 8.150 nan 0.000 0.495 85 P HA 0.202 nan 4.420 nan 0.000 0.266 85 P C -0.318 176.770 177.300 -0.353 0.000 1.215 85 P CA 0.697 63.688 63.100 -0.182 0.000 0.763 85 P CB 0.825 32.439 31.700 -0.144 0.000 0.806 86 T N 4.648 118.981 114.554 -0.368 0.000 2.791 86 T HA 0.471 4.820 4.350 -0.002 0.000 0.288 86 T C -0.589 173.860 174.700 -0.418 0.000 0.999 86 T CA -0.167 61.829 62.100 -0.174 0.000 0.952 86 T CB 0.047 68.885 68.868 -0.051 0.000 0.938 86 T HN 0.040 nan 8.240 nan 0.000 0.444 87 F N 2.923 122.852 119.950 -0.035 0.000 2.332 87 F HA 0.397 4.923 4.527 -0.002 0.000 0.368 87 F C 1.221 176.978 175.800 -0.072 0.000 1.110 87 F CA -0.956 56.890 58.000 -0.256 0.000 1.087 87 F CB 0.982 39.583 39.000 -0.665 0.000 1.235 87 F HN 0.526 nan 8.300 nan 0.000 0.470 88 S N 1.148 116.994 115.700 0.244 0.000 2.585 88 S HA 0.078 4.547 4.470 -0.002 0.000 0.273 88 S C 0.948 175.675 174.600 0.211 0.000 1.339 88 S CA -0.740 57.554 58.200 0.156 0.000 1.028 88 S CB 0.971 64.263 63.200 0.153 0.000 0.906 88 S HN 0.586 nan 8.310 nan 0.000 0.528 89 D N 0.943 121.407 120.400 0.107 0.000 2.144 89 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 89 D C 1.783 178.157 176.300 0.124 0.000 0.984 89 D CA 1.525 55.593 54.000 0.114 0.000 0.834 89 D CB -0.257 40.583 40.800 0.066 0.000 0.955 89 D HN 0.899 nan 8.370 nan 0.000 0.465 90 E N 0.302 120.565 120.200 0.106 0.000 2.077 90 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 90 E C 1.845 178.493 176.600 0.079 0.000 0.989 90 E CA 0.843 57.291 56.400 0.080 0.000 0.800 90 E CB 0.158 29.897 29.700 0.065 0.000 0.746 90 E HN 0.148 nan 8.360 nan 0.000 0.452 91 I N -0.907 119.741 120.570 0.131 0.000 2.867 91 I HA -0.055 4.114 4.170 -0.002 0.000 0.265 91 I C 0.378 176.426 176.117 -0.115 0.000 1.162 91 I CA 0.525 61.844 61.300 0.031 0.000 1.471 91 I CB -0.496 37.574 38.000 0.117 0.000 1.123 91 I HN 0.183 nan 8.210 nan 0.000 0.440 92 W N 3.882 125.264 121.300 0.138 0.000 1.950 92 W HA 0.340 4.999 4.660 -0.002 0.000 0.289 92 W C -2.307 174.280 176.519 0.113 0.000 0.883 92 W CA -1.832 55.601 57.345 0.147 0.000 2.031 92 W CB 0.086 29.683 29.460 0.229 0.000 2.266 92 W HN -0.116 nan 8.180 nan 0.000 0.400 93 P HA 0.303 nan 4.420 nan 0.000 0.271 93 P C 0.741 178.138 177.300 0.163 0.000 1.216 93 P CA 0.779 63.972 63.100 0.155 0.000 0.776 93 P CB 1.434 33.187 31.700 0.088 0.000 0.881 94 G N 1.584 110.476 108.800 0.154 0.000 2.795 94 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.664 94 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.664 94 G C 0.703 175.711 174.900 0.180 0.000 1.381 94 G CA -0.336 44.846 45.100 0.138 0.000 0.853 94 G HN 0.504 nan 8.290 nan 0.000 0.545 95 V N -2.469 117.537 119.914 0.153 0.000 2.759 95 V HA 0.032 4.151 4.120 -0.002 0.000 0.256 95 V C 2.248 178.424 176.094 0.136 0.000 1.080 95 V CA 2.720 65.119 62.300 0.165 0.000 1.101 95 V CB -0.564 31.349 31.823 0.150 0.000 0.698 95 V HN 0.719 nan 8.190 nan 0.000 0.477 96 E N 1.642 121.913 120.200 0.118 0.000 2.150 96 E HA -0.079 4.271 4.350 -0.002 0.000 0.193 96 E C 2.345 178.998 176.600 0.089 0.000 0.985 96 E CA 1.720 58.177 56.400 0.096 0.000 0.814 96 E CB -0.354 29.397 29.700 0.085 0.000 0.752 96 E HN 0.716 nan 8.360 nan 0.000 0.466 97 S N -0.831 114.964 115.700 0.158 0.000 2.439 97 S HA 0.015 4.484 4.470 -0.002 0.000 0.224 97 S C 1.175 175.930 174.600 0.259 0.000 1.029 97 S CA 0.389 58.737 58.200 0.245 0.000 0.946 97 S CB -0.049 63.376 63.200 0.375 0.000 0.797 97 S HN 0.299 nan 8.310 nan 0.000 0.504 98 Y N 2.876 123.223 120.300 0.079 0.000 2.382 98 Y HA 0.196 4.745 4.550 -0.001 0.000 0.263 98 Y C 1.697 177.667 175.900 0.116 0.000 1.103 98 Y CA 0.805 58.906 58.100 0.001 0.000 1.223 98 Y CB -0.869 37.622 38.460 0.051 0.000 1.124 98 Y HN 0.043 nan 8.280 nan 0.000 0.501 99 N N 0.878 119.517 118.700 -0.101 0.000 2.060 99 N HA -0.236 4.503 4.740 -0.002 0.000 0.195 99 N C 0.931 176.407 175.510 -0.057 0.000 1.028 99 N CA 2.273 55.227 53.050 -0.161 0.000 0.861 99 N CB -0.774 37.698 38.487 -0.025 0.000 1.029 99 N HN 0.566 nan 8.380 nan 0.000 0.428 100 N N -0.592 118.094 118.700 -0.023 0.000 2.336 100 N HA 0.131 4.870 4.740 -0.002 0.000 0.189 100 N C 0.573 175.983 175.510 -0.166 0.000 1.113 100 N CA 0.277 53.338 53.050 0.019 0.000 0.858 100 N CB 0.427 38.941 38.487 0.046 0.000 0.970 100 N HN 0.309 nan 8.380 nan 0.000 0.471 101 G N 2.430 110.938 108.800 -0.485 0.000 2.187 101 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.261 101 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.261 101 G C 0.202 174.691 174.900 -0.685 0.000 1.000 101 G CA 0.254 44.708 45.100 -1.076 0.000 0.718 101 G HN 0.463 nan 8.290 nan 0.000 0.519 102 R N -2.459 117.819 120.500 -0.370 0.000 3.405 102 R HA -0.287 4.052 4.340 -0.002 0.000 0.258 102 R C 2.032 177.967 176.300 -0.609 0.000 1.030 102 R CA 1.006 56.937 56.100 -0.282 0.000 0.691 102 R CB -1.959 28.285 30.300 -0.093 0.000 1.093 102 R HN 1.387 nan 8.270 nan 0.000 0.448 103 A N -0.036 122.169 122.820 -1.025 0.000 1.972 103 A HA -0.046 4.273 4.320 -0.002 0.000 0.219 103 A C 0.643 177.538 177.584 -1.148 0.000 1.169 103 A CA 1.038 51.925 52.037 -1.917 0.000 0.635 103 A CB -0.023 17.668 19.000 -2.182 0.000 0.810 103 A HN 0.307 nan 8.150 nan 0.000 0.446 104 F N -0.297 119.446 119.950 -0.346 0.000 2.458 104 F HA 0.439 4.965 4.527 -0.002 0.000 0.330 104 F C 1.157 176.904 175.800 -0.088 0.000 1.082 104 F CA -0.261 57.652 58.000 -0.144 0.000 0.995 104 F CB 1.349 40.304 39.000 -0.074 0.000 1.170 104 F HN 0.044 nan 8.300 nan 0.000 0.478 105 T N -0.948 113.712 114.554 0.177 0.000 2.788 105 T HA 0.393 4.742 4.350 -0.002 0.000 0.287 105 T C 1.218 175.975 174.700 0.096 0.000 1.007 105 T CA -0.229 61.935 62.100 0.107 0.000 1.005 105 T CB 1.230 70.154 68.868 0.094 0.000 1.012 105 T HN 0.721 nan 8.240 nan 0.000 0.530 106 A N 1.024 123.876 122.820 0.054 0.000 1.917 106 A HA 0.116 4.435 4.320 -0.002 0.000 0.219 106 A C 2.543 180.139 177.584 0.021 0.000 1.182 106 A CA 1.871 53.926 52.037 0.030 0.000 0.633 106 A CB -1.523 17.488 19.000 0.019 0.000 0.819 106 A HN 1.333 nan 8.150 nan 0.000 0.448 107 A N -1.983 120.856 122.820 0.032 0.000 2.235 107 A HA 0.395 4.714 4.320 -0.002 0.000 0.208 107 A C 1.775 179.370 177.584 0.019 0.000 1.172 107 A CA 1.250 53.300 52.037 0.022 0.000 0.786 107 A CB -0.995 18.023 19.000 0.030 0.000 0.804 107 A HN 1.989 nan 8.150 nan 0.000 0.479 108 G N -0.801 108.020 108.800 0.035 0.000 2.132 108 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.234 108 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.234 108 G C -0.114 174.872 174.900 0.144 0.000 0.989 108 G CA 0.159 45.255 45.100 -0.008 0.000 0.676 108 G HN 0.659 nan 8.290 nan 0.000 0.522 109 N N 1.028 119.838 118.700 0.183 0.000 2.476 109 N HA 0.576 5.315 4.740 -0.002 0.000 0.275 109 N C -2.746 172.919 175.510 0.259 0.000 1.190 109 N CA -1.633 51.541 53.050 0.205 0.000 0.977 109 N CB 1.193 39.756 38.487 0.127 0.000 1.200 109 N HN 0.028 nan 8.380 nan 0.000 0.515 110 P HA 0.082 nan 4.420 nan 0.000 0.276 110 P C -0.823 176.549 177.300 0.120 0.000 1.235 110 P CA -0.055 63.105 63.100 0.101 0.000 0.772 110 P CB 0.617 32.374 31.700 0.095 0.000 0.871 111 R N 2.680 123.251 120.500 0.117 0.000 2.539 111 R HA 0.104 4.443 4.340 -0.002 0.000 0.275 111 R C 0.572 177.092 176.300 0.367 0.000 1.077 111 R CA -0.438 55.797 56.100 0.225 0.000 1.097 111 R CB 0.248 30.646 30.300 0.163 0.000 1.018 111 R HN 0.584 nan 8.270 nan 0.000 0.483 112 H N 3.098 122.257 119.070 0.149 0.000 2.972 112 H HA -0.052 4.503 4.556 -0.002 0.000 0.343 112 H C 1.187 176.435 175.328 -0.133 0.000 1.054 112 H CA 0.772 56.833 56.048 0.021 0.000 1.412 112 H CB 1.153 30.920 29.762 0.009 0.000 1.385 112 H HN 0.538 nan 8.280 nan 0.000 0.600 113 V N 1.694 121.325 119.914 -0.471 0.000 2.594 113 V HA -0.175 3.944 4.120 -0.002 0.000 0.253 113 V C 1.563 177.413 176.094 -0.406 0.000 1.069 113 V CA 1.834 63.500 62.300 -1.057 0.000 1.082 113 V CB -0.234 30.954 31.823 -1.058 0.000 0.680 113 V HN 0.572 nan 8.190 nan 0.000 0.469 114 D N 1.927 122.418 120.400 0.152 0.000 2.265 114 D HA -0.041 4.598 4.640 -0.002 0.000 0.208 114 D C 2.039 178.395 176.300 0.094 0.000 0.977 114 D CA 1.700 55.758 54.000 0.097 0.000 0.871 114 D CB -0.372 40.429 40.800 0.001 0.000 0.925 114 D HN 0.632 nan 8.370 nan 0.000 0.485 115 G N -1.084 107.816 108.800 0.166 0.000 2.986 115 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.213 115 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.213 115 G C -0.049 175.031 174.900 0.300 0.000 1.156 115 G CA -0.473 44.757 45.100 0.216 0.000 0.763 115 G HN 0.002 nan 8.290 nan 0.000 0.547 116 W N 1.109 122.353 121.300 -0.093 0.000 2.150 116 W HA 0.357 5.016 4.660 -0.002 0.000 0.341 116 W C 1.499 177.849 176.519 -0.282 0.000 1.276 116 W CA -0.689 56.496 57.345 -0.267 0.000 1.238 116 W CB -0.052 29.151 29.460 -0.428 0.000 1.128 116 W HN -0.112 nan 8.180 nan 0.000 0.581 117 T N 1.001 115.420 114.554 -0.225 0.000 2.778 117 T HA -0.291 4.058 4.350 -0.002 0.000 0.269 117 T C 1.462 175.990 174.700 -0.288 0.000 1.050 117 T CA 1.748 63.660 62.100 -0.313 0.000 1.137 117 T CB -0.552 67.999 68.868 -0.527 0.000 0.860 117 T HN 0.421 nan 8.240 nan 0.000 0.468 118 Y N 1.182 121.283 120.300 -0.333 0.000 2.352 118 Y HA 0.065 4.614 4.550 -0.002 0.000 0.292 118 Y C 2.755 178.591 175.900 -0.106 0.000 1.136 118 Y CA 0.104 57.906 58.100 -0.495 0.000 1.227 118 Y CB -0.404 37.709 38.460 -0.578 0.000 0.991 118 Y HN 0.205 nan 8.280 nan 0.000 0.545 119 A N 0.311 123.190 122.820 0.099 0.000 2.121 119 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 119 A C 2.051 179.731 177.584 0.160 0.000 1.154 119 A CA 0.887 52.994 52.037 0.117 0.000 0.679 119 A CB -0.832 18.218 19.000 0.082 0.000 0.795 119 A HN 0.529 nan 8.150 nan 0.000 0.458 120 L N -0.784 120.540 121.223 0.168 0.000 2.201 120 L HA -0.127 4.212 4.340 -0.002 0.000 0.212 120 L C 2.399 179.386 176.870 0.196 0.000 1.105 120 L CA 0.551 55.509 54.840 0.197 0.000 0.775 120 L CB -0.438 41.694 42.059 0.122 0.000 0.913 120 L HN 0.244 nan 8.230 nan 0.000 0.440 121 V N 0.288 120.347 119.914 0.240 0.000 2.233 121 V HA -0.350 3.769 4.120 -0.002 0.000 0.247 121 V C 2.784 179.013 176.094 0.224 0.000 1.050 121 V CA 2.033 64.494 62.300 0.268 0.000 1.010 121 V CB -1.004 31.045 31.823 0.376 0.000 0.637 121 V HN 0.509 nan 8.190 nan 0.000 0.444 122 A N -0.172 122.783 122.820 0.225 0.000 1.978 122 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 122 A C 2.314 179.958 177.584 0.101 0.000 1.170 122 A CA 1.659 53.757 52.037 0.101 0.000 0.636 122 A CB -0.452 18.594 19.000 0.077 0.000 0.810 122 A HN 0.460 nan 8.150 nan 0.000 0.448 123 R N -0.575 120.015 120.500 0.151 0.000 2.075 123 R HA -0.043 4.296 4.340 -0.002 0.000 0.232 123 R C 2.110 178.538 176.300 0.213 0.000 1.126 123 R CA 1.343 57.557 56.100 0.191 0.000 0.963 123 R CB -1.276 29.185 30.300 0.269 0.000 0.858 123 R HN 0.436 nan 8.270 nan 0.000 0.435 124 V N 1.955 121.958 119.914 0.148 0.000 2.287 124 V HA -0.223 3.897 4.120 -0.002 0.000 0.248 124 V C 2.525 178.689 176.094 0.117 0.000 1.053 124 V CA 1.617 63.974 62.300 0.095 0.000 1.027 124 V CB -0.500 31.301 31.823 -0.036 0.000 0.646 124 V HN 0.183 nan 8.190 nan 0.000 0.447 125 L N 0.002 121.276 121.223 0.086 0.000 2.093 125 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 125 L C 2.706 179.604 176.870 0.048 0.000 1.085 125 L CA 1.438 56.308 54.840 0.050 0.000 0.755 125 L CB -0.787 41.270 42.059 -0.003 0.000 0.904 125 L HN 0.350 nan 8.230 nan 0.000 0.435 126 A N 0.088 122.944 122.820 0.059 0.000 1.933 126 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 126 A C 2.089 179.715 177.584 0.071 0.000 1.175 126 A CA 1.844 53.914 52.037 0.054 0.000 0.628 126 A CB -0.497 18.540 19.000 0.062 0.000 0.814 126 A HN 0.434 nan 8.150 nan 0.000 0.444 127 N N -0.075 118.692 118.700 0.113 0.000 2.216 127 N HA -0.025 4.714 4.740 -0.002 0.000 0.183 127 N C 1.678 177.237 175.510 0.081 0.000 1.017 127 N CA 1.226 54.343 53.050 0.111 0.000 0.861 127 N CB -0.336 38.263 38.487 0.186 0.000 0.986 127 N HN 0.563 nan 8.380 nan 0.000 0.428 128 I N 1.132 121.751 120.570 0.082 0.000 2.163 128 I HA -0.254 3.915 4.170 -0.002 0.000 0.243 128 I C 2.482 178.626 176.117 0.045 0.000 1.085 128 I CA 1.082 62.416 61.300 0.056 0.000 1.347 128 I CB -0.150 37.881 38.000 0.052 0.000 1.044 128 I HN 0.065 nan 8.210 nan 0.000 0.408 129 R N 0.595 121.120 120.500 0.041 0.000 2.081 129 R HA -0.150 4.189 4.340 -0.002 0.000 0.235 129 R C 2.467 178.781 176.300 0.024 0.000 1.131 129 R CA 1.553 57.671 56.100 0.029 0.000 0.960 129 R CB -0.451 29.860 30.300 0.019 0.000 0.856 129 R HN 0.384 nan 8.270 nan 0.000 0.436 130 A N 1.012 123.848 122.820 0.027 0.000 1.933 130 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 130 A C 2.212 179.804 177.584 0.014 0.000 1.175 130 A CA 1.715 53.763 52.037 0.019 0.000 0.628 130 A CB -0.492 18.521 19.000 0.023 0.000 0.814 130 A HN 0.414 nan 8.150 nan 0.000 0.444 131 A N -1.322 121.508 122.820 0.017 0.000 2.209 131 A HA 0.178 4.497 4.320 -0.002 0.000 0.212 131 A C 0.797 178.384 177.584 0.005 0.000 1.158 131 A CA 1.054 53.096 52.037 0.008 0.000 0.742 131 A CB -0.550 18.455 19.000 0.007 0.000 0.790 131 A HN 0.617 nan 8.150 nan 0.000 0.472 132 E N -1.647 118.560 120.200 0.012 0.000 2.722 132 E HA -0.213 4.136 4.350 -0.002 0.000 0.265 132 E C 0.656 177.270 176.600 0.023 0.000 1.081 132 E CA 0.540 56.948 56.400 0.013 0.000 0.781 132 E CB -1.274 28.427 29.700 0.002 0.000 1.372 132 E HN 0.610 nan 8.360 nan 0.000 0.423 133 I N -0.591 120.001 120.570 0.037 0.000 2.333 133 I HA 0.028 4.197 4.170 -0.002 0.000 0.246 133 I C 1.202 177.410 176.117 0.153 0.000 1.106 133 I CA 1.502 62.841 61.300 0.066 0.000 1.411 133 I CB -0.447 37.570 38.000 0.028 0.000 1.082 133 I HN 0.221 nan 8.210 nan 0.000 0.420 134 A N 0.060 122.954 122.820 0.124 0.000 2.520 134 A HA 0.399 4.718 4.320 -0.002 0.000 0.298 134 A C 0.145 177.774 177.584 0.075 0.000 1.051 134 A CA -0.557 51.571 52.037 0.152 0.000 0.690 134 A CB 0.999 20.125 19.000 0.210 0.000 1.281 134 A HN 0.057 nan 8.150 nan 0.000 0.402 135 D N 0.391 120.820 120.400 0.049 0.000 2.219 135 D HA -0.047 4.592 4.640 -0.002 0.000 0.205 135 D C 0.807 177.120 176.300 0.022 0.000 0.970 135 D CA 1.473 55.486 54.000 0.021 0.000 0.851 135 D CB -0.374 40.428 40.800 0.003 0.000 0.943 135 D HN 0.698 nan 8.370 nan 0.000 0.488 136 C N 1.011 120.337 119.300 0.042 0.000 4.356 136 C HA -0.140 4.319 4.460 -0.002 0.000 0.296 136 C C 1.728 176.716 174.990 -0.003 0.000 1.424 136 C CA 0.063 59.097 59.018 0.027 0.000 2.000 136 C CB -2.281 25.463 27.740 0.008 0.000 1.262 136 C HN 0.447 nan 8.230 nan 0.000 0.789 137 E N -0.167 120.033 120.200 -0.000 0.000 2.299 137 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 137 E C 1.160 177.738 176.600 -0.037 0.000 0.998 137 E CA 0.685 57.073 56.400 -0.020 0.000 0.851 137 E CB 0.167 29.854 29.700 -0.022 0.000 0.795 137 E HN 0.798 nan 8.360 nan 0.000 0.492 138 Q N 0.992 120.782 119.800 -0.016 0.000 2.798 138 Q HA 0.262 4.601 4.340 -0.002 0.000 0.250 138 Q C -1.794 174.249 176.000 0.072 0.000 1.006 138 Q CA -0.357 55.414 55.803 -0.054 0.000 0.759 138 Q CB 1.397 30.121 28.738 -0.022 0.000 1.201 138 Q HN -0.093 nan 8.270 nan 0.000 0.486 139 V N 3.508 123.434 119.914 0.019 0.000 2.435 139 V HA 0.426 4.545 4.120 -0.002 0.000 0.290 139 V C -0.870 175.224 176.094 -0.000 0.000 1.030 139 V CA -0.575 61.791 62.300 0.110 0.000 0.881 139 V CB 0.963 32.832 31.823 0.077 0.000 0.983 139 V HN 0.508 nan 8.190 nan 0.000 0.445 140 Y N 4.573 124.884 120.300 0.018 0.000 2.360 140 Y HA 0.698 5.247 4.550 -0.001 0.000 0.337 140 Y C -0.210 175.688 175.900 -0.003 0.000 1.039 140 Y CA -0.964 57.005 58.100 -0.218 0.000 1.109 140 Y CB 1.803 39.902 38.460 -0.602 0.000 1.201 140 Y HN 0.503 nan 8.280 nan 0.000 0.458 141 L N 5.312 126.659 121.223 0.206 0.000 2.349 141 L HA 0.604 4.943 4.340 -0.002 0.000 0.278 141 L C -1.836 175.318 176.870 0.473 0.000 0.996 141 L CA -0.848 54.131 54.840 0.231 0.000 0.825 141 L CB 0.793 42.801 42.059 -0.084 0.000 1.243 141 L HN 0.521 nan 8.230 nan 0.000 0.412 142 F N 4.076 124.192 119.950 0.277 0.000 2.551 142 F HA 0.908 5.434 4.527 -0.002 0.000 0.316 142 F C -0.101 175.778 175.800 0.132 0.000 1.089 142 F CA -0.234 57.943 58.000 0.296 0.000 0.915 142 F CB 2.204 41.431 39.000 0.378 0.000 1.186 142 F HN 0.613 nan 8.300 nan 0.000 0.456 143 G N 3.662 111.968 108.800 -0.824 0.000 2.719 143 G HA2 0.349 4.308 3.960 -0.002 0.000 0.298 143 G HA3 0.349 4.308 3.960 -0.002 0.000 0.298 143 G C -2.459 171.928 174.900 -0.854 0.000 1.411 143 G CA -0.611 44.089 45.100 -0.666 0.000 0.991 143 G HN 0.909 nan 8.290 nan 0.000 0.509 144 H N 1.478 120.198 119.070 -0.584 0.000 2.495 144 H HA 0.629 5.184 4.556 -0.001 0.000 0.348 144 H C 0.721 175.985 175.328 -0.106 0.000 1.113 144 H CA 0.489 56.380 56.048 -0.261 0.000 1.195 144 H CB 2.086 31.927 29.762 0.132 0.000 1.521 144 H HN 0.790 nan 8.280 nan 0.000 0.509 145 S N 2.380 117.732 115.700 -0.580 0.000 4.116 145 S HA -0.387 4.082 4.470 -0.002 0.000 0.623 145 S C 1.774 176.306 174.600 -0.115 0.000 1.933 145 S CA 1.861 59.888 58.200 -0.290 0.000 4.224 145 S CB -1.638 61.484 63.200 -0.130 0.000 0.208 145 S HN 0.997 nan 8.310 nan 0.000 0.527 146 A N 0.843 123.683 122.820 0.033 0.000 2.024 146 A HA 0.129 4.448 4.320 -0.002 0.000 0.220 146 A C 2.341 179.888 177.584 -0.061 0.000 1.164 146 A CA 2.425 54.496 52.037 0.057 0.000 0.643 146 A CB -1.398 17.764 19.000 0.270 0.000 0.806 146 A HN 1.547 nan 8.150 nan 0.000 0.451 147 G N -1.026 107.744 108.800 -0.049 0.000 2.511 147 G HA2 0.156 4.115 3.960 -0.002 0.000 0.217 147 G HA3 0.156 4.115 3.960 -0.002 0.000 0.217 147 G C 1.352 176.106 174.900 -0.244 0.000 1.133 147 G CA 1.053 46.032 45.100 -0.201 0.000 0.792 147 G HN 0.647 nan 8.290 nan 0.000 0.539 148 G N 0.169 108.814 108.800 -0.258 0.000 2.430 148 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.216 148 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.216 148 G C 1.685 176.455 174.900 -0.216 0.000 1.146 148 G CA 0.715 45.657 45.100 -0.263 0.000 0.793 148 G HN 0.470 nan 8.290 nan 0.000 0.537 149 Q N -0.612 119.025 119.800 -0.272 0.000 2.030 149 Q HA -0.144 4.195 4.340 -0.002 0.000 0.204 149 Q C 2.191 177.860 176.000 -0.551 0.000 0.986 149 Q CA 1.474 57.042 55.803 -0.391 0.000 0.843 149 Q CB -0.349 28.180 28.738 -0.348 0.000 0.904 149 Q HN 0.516 nan 8.270 nan 0.000 0.420 150 F N 0.805 120.395 119.950 -0.601 0.000 2.065 150 F HA -0.291 4.235 4.527 -0.001 0.000 0.298 150 F C 2.138 177.498 175.800 -0.733 0.000 1.112 150 F CA 1.433 59.044 58.000 -0.648 0.000 1.212 150 F CB -0.194 38.386 39.000 -0.700 0.000 0.975 150 F HN -0.166 nan 8.300 nan 0.000 0.476 151 V N 0.759 120.539 119.914 -0.223 0.000 2.295 151 V HA -0.367 3.752 4.120 -0.002 0.000 0.246 151 V C 2.344 178.179 176.094 -0.432 0.000 1.049 151 V CA 2.473 64.596 62.300 -0.295 0.000 1.024 151 V CB -1.328 30.378 31.823 -0.195 0.000 0.648 151 V HN 0.691 nan 8.190 nan 0.000 0.447 152 H N 0.218 119.038 119.070 -0.417 0.000 2.457 152 H HA -0.063 4.492 4.556 -0.002 0.000 0.294 152 H C 2.239 177.338 175.328 -0.383 0.000 1.064 152 H CA 1.513 57.339 56.048 -0.371 0.000 1.330 152 H CB -0.332 29.238 29.762 -0.319 0.000 1.395 152 H HN 0.295 nan 8.280 nan 0.000 0.541 153 R N 0.335 120.215 120.500 -1.033 0.000 2.153 153 R HA 0.134 4.473 4.340 -0.002 0.000 0.218 153 R C 1.054 176.781 176.300 -0.955 0.000 1.072 153 R CA 0.372 55.959 56.100 -0.855 0.000 0.990 153 R CB -0.084 29.707 30.300 -0.848 0.000 0.889 153 R HN 0.312 nan 8.270 nan 0.000 0.452 157 S N -0.005 115.629 115.700 -0.110 0.000 2.651 157 S HA 0.362 4.831 4.470 -0.002 0.000 0.259 157 S C 0.128 174.568 174.600 -0.267 0.000 1.073 157 S CA -0.338 57.655 58.200 -0.345 0.000 1.090 157 S CB 0.474 63.363 63.200 -0.518 0.000 1.042 157 S HN 0.147 nan 8.310 nan 0.000 0.581 158 Q N 1.774 121.530 119.800 -0.073 0.000 2.348 158 Q HA 0.594 4.933 4.340 -0.002 0.000 0.271 158 Q C -3.039 173.006 176.000 0.075 0.000 1.067 158 Q CA -2.310 53.491 55.803 -0.004 0.000 0.839 158 Q CB 0.760 29.528 28.738 0.049 0.000 1.354 158 Q HN 0.106 nan 8.270 nan 0.000 0.447 159 P HA 0.017 nan 4.420 nan 0.000 0.265 159 P C -0.025 177.407 177.300 0.220 0.000 1.187 159 P CA 0.420 63.537 63.100 0.028 0.000 0.766 159 P CB 0.345 32.057 31.700 0.021 0.000 0.820 160 H N 1.440 120.582 119.070 0.120 0.000 2.548 160 H HA 0.087 4.642 4.556 -0.001 0.000 0.265 160 H C 1.844 177.273 175.328 0.169 0.000 0.969 160 H CA 0.298 56.462 56.048 0.194 0.000 1.155 160 H CB 0.266 30.120 29.762 0.155 0.000 1.394 160 H HN 0.455 nan 8.280 nan 0.000 0.570 161 A N 2.243 125.159 122.820 0.160 0.000 1.927 161 A HA -0.147 4.172 4.320 -0.002 0.000 0.220 161 A C -0.067 177.473 177.584 -0.073 0.000 1.185 161 A CA 1.356 53.426 52.037 0.054 0.000 0.639 161 A CB -1.288 17.717 19.000 0.009 0.000 0.820 161 A HN 0.321 nan 8.150 nan 0.000 0.451 162 P HA 0.021 nan 4.420 nan 0.000 0.226 162 P C -0.323 176.595 177.300 -0.637 0.000 1.153 162 P CA 0.691 63.429 63.100 -0.604 0.000 0.777 162 P CB -0.035 31.025 31.700 -1.067 0.000 0.794 163 F N -1.995 117.984 119.950 0.047 0.000 2.426 163 F HA 0.296 4.822 4.527 -0.002 0.000 0.348 163 F C 1.660 177.501 175.800 0.068 0.000 1.124 163 F CA -0.775 57.233 58.000 0.013 0.000 1.008 163 F CB 1.013 39.967 39.000 -0.077 0.000 1.139 163 F HN -0.154 nan 8.300 nan 0.000 0.452 164 H N 2.602 121.674 119.070 0.004 0.000 2.415 164 H HA 0.497 5.052 4.556 -0.002 0.000 0.297 164 H C -0.041 175.167 175.328 -0.200 0.000 1.048 164 H CA 1.078 57.032 56.048 -0.157 0.000 1.365 164 H CB 0.435 29.965 29.762 -0.385 0.000 1.421 164 H HN 0.592 nan 8.280 nan 0.000 0.533 165 A N -0.029 122.502 122.820 -0.482 0.000 2.572 165 A HA 0.640 4.959 4.320 -0.002 0.000 0.295 165 A C -1.672 175.903 177.584 -0.014 0.000 1.072 165 A CA -0.422 51.407 52.037 -0.345 0.000 0.691 165 A CB 1.720 20.292 19.000 -0.712 0.000 1.291 165 A HN 0.107 nan 8.150 nan 0.000 0.404 166 V N 0.861 120.944 119.914 0.281 0.000 2.777 166 V HA 0.697 4.816 4.120 -0.002 0.000 0.306 166 V C -0.562 175.771 176.094 0.398 0.000 1.112 166 V CA -0.371 62.082 62.300 0.255 0.000 0.917 166 V CB 2.227 33.996 31.823 -0.090 0.000 1.018 166 V HN 0.972 nan 8.190 nan 0.000 0.426 167 T N 3.677 118.508 114.554 0.461 0.000 2.879 167 T HA 0.716 5.065 4.350 -0.002 0.000 0.290 167 T C -0.290 174.450 174.700 0.068 0.000 0.993 167 T CA -0.290 61.974 62.100 0.274 0.000 0.975 167 T CB 1.663 70.686 68.868 0.258 0.000 0.981 167 T HN 0.966 nan 8.240 nan 0.000 0.439 168 A N 2.583 125.392 122.820 -0.019 0.000 2.258 168 A HA 0.822 5.142 4.320 -0.002 0.000 0.316 168 A C 0.069 177.604 177.584 -0.082 0.000 1.279 168 A CA -0.769 51.197 52.037 -0.119 0.000 0.876 168 A CB 0.424 19.364 19.000 -0.099 0.000 1.170 168 A HN 0.999 nan 8.150 nan 0.000 0.520 169 A N 3.569 126.291 122.820 -0.163 0.000 2.271 169 A HA 0.587 4.906 4.320 -0.002 0.000 0.317 169 A C 0.319 177.890 177.584 -0.023 0.000 1.245 169 A CA -0.774 51.268 52.037 0.010 0.000 0.857 169 A CB -0.081 19.019 19.000 0.168 0.000 1.175 169 A HN 1.005 nan 8.150 nan 0.000 0.512 170 N N 0.277 119.011 118.700 0.056 0.000 2.702 170 N HA -0.127 4.612 4.740 -0.002 0.000 0.255 170 N C -2.638 172.807 175.510 -0.109 0.000 0.983 170 N CA 0.933 54.001 53.050 0.031 0.000 0.768 170 N CB -1.585 36.953 38.487 0.085 0.000 0.918 170 N HN 0.408 nan 8.380 nan 0.000 0.540 171 P HA 0.008 nan 4.420 nan 0.000 0.266 171 P C 1.292 178.427 177.300 -0.276 0.000 1.193 171 P CA 0.285 63.150 63.100 -0.392 0.000 0.770 171 P CB 0.489 31.619 31.700 -0.949 0.000 0.836 172 G N 1.808 110.523 108.800 -0.142 0.000 2.421 172 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.217 172 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.217 172 G C -0.288 174.690 174.900 0.129 0.000 1.143 172 G CA 0.347 45.458 45.100 0.019 0.000 0.784 172 G HN 0.670 nan 8.290 nan 0.000 0.541 173 W N -1.513 119.600 121.300 -0.311 0.000 2.895 173 W HA 0.655 5.314 4.660 -0.002 0.000 0.377 173 W C -2.389 173.860 176.519 -0.449 0.000 1.191 173 W CA -2.269 54.929 57.345 -0.246 0.000 1.179 173 W CB 0.178 29.573 29.460 -0.108 0.000 1.469 173 W HN -0.118 nan 8.180 nan 0.000 0.577 174 Y N 0.445 120.515 120.300 -0.383 0.000 2.499 174 Y HA 0.449 4.998 4.550 -0.002 0.000 0.347 174 Y C 0.587 176.191 175.900 -0.493 0.000 0.987 174 Y CA -1.065 56.689 58.100 -0.577 0.000 1.044 174 Y CB 2.344 40.343 38.460 -0.769 0.000 1.245 174 Y HN 0.198 nan 8.280 nan 0.000 0.461 175 T N 4.619 119.128 114.554 -0.074 0.000 2.738 175 T HA 0.284 4.633 4.350 -0.002 0.000 0.293 175 T C 0.067 174.927 174.700 0.268 0.000 0.913 175 T CA -0.282 61.789 62.100 -0.048 0.000 1.103 175 T CB -0.401 68.432 68.868 -0.058 0.000 0.880 175 T HN 0.295 nan 8.240 nan 0.000 0.526 176 L N 6.591 127.973 121.223 0.266 0.000 2.439 176 L HA 0.274 4.613 4.340 -0.002 0.000 0.269 176 L C -1.424 175.606 176.870 0.267 0.000 1.179 176 L CA -2.003 53.050 54.840 0.355 0.000 0.828 176 L CB 0.307 42.567 42.059 0.336 0.000 1.106 176 L HN 0.380 nan 8.230 nan 0.000 0.467 177 P HA 0.068 nan 4.420 nan 0.000 0.230 177 P C -0.444 176.875 177.300 0.032 0.000 1.791 177 P CA 0.116 63.303 63.100 0.144 0.000 1.020 177 P CB 0.174 31.957 31.700 0.140 0.000 1.977 178 T N 0.154 114.689 114.554 -0.031 0.000 3.047 178 T HA 0.382 4.731 4.350 -0.002 0.000 0.340 178 T C -0.331 174.264 174.700 -0.176 0.000 1.421 178 T CA -0.368 61.708 62.100 -0.041 0.000 1.090 178 T CB 0.429 69.296 68.868 -0.001 0.000 1.292 178 T HN -0.174 nan 8.240 nan 0.000 0.480 179 F N 1.579 121.546 119.950 0.028 0.000 2.797 179 F HA 0.296 4.822 4.527 -0.001 0.000 0.302 179 F C 2.057 177.838 175.800 -0.031 0.000 1.130 179 F CA -0.044 57.977 58.000 0.034 0.000 1.387 179 F CB 0.141 39.164 39.000 0.039 0.000 1.107 179 F HN 0.665 nan 8.300 nan 0.000 0.577 180 E N -0.791 119.374 120.200 -0.058 0.000 2.204 180 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 180 E C 0.140 176.544 176.600 -0.328 0.000 0.990 180 E CA 0.863 57.094 56.400 -0.281 0.000 0.821 180 E CB 0.017 29.346 29.700 -0.618 0.000 0.750 180 E HN 0.357 nan 8.360 nan 0.000 0.477 181 H N -0.678 118.471 119.070 0.130 0.000 2.690 181 H HA 0.309 4.865 4.556 -0.001 0.000 0.368 181 H C -0.425 174.997 175.328 0.157 0.000 1.150 181 H CA -0.872 55.254 56.048 0.131 0.000 1.174 181 H CB 1.041 30.878 29.762 0.125 0.000 1.684 181 H HN -0.061 nan 8.280 nan 0.000 0.538 182 R N 1.584 122.265 120.500 0.302 0.000 2.590 182 R HA 0.053 4.392 4.340 -0.002 0.000 0.274 182 R C -0.299 176.202 176.300 0.336 0.000 1.061 182 R CA -0.396 55.890 56.100 0.310 0.000 1.081 182 R CB 0.303 30.761 30.300 0.262 0.000 0.984 182 R HN 0.436 nan 8.270 nan 0.000 0.448 183 F N 6.650 126.739 119.950 0.231 0.000 2.629 183 F HA 0.064 4.590 4.527 -0.002 0.000 0.369 183 F C -1.314 174.662 175.800 0.293 0.000 1.125 183 F CA -1.314 56.791 58.000 0.175 0.000 1.330 183 F CB 0.910 39.932 39.000 0.037 0.000 1.071 183 F HN 0.560 nan 8.300 nan 0.000 0.595 184 P HA -0.068 nan 4.420 nan 0.000 0.249 184 P C 0.836 177.807 177.300 -0.547 0.000 1.229 184 P CA 0.692 63.017 63.100 -1.291 0.000 0.788 184 P CB -0.043 31.041 31.700 -1.026 0.000 1.072 185 E N 0.487 120.674 120.200 -0.021 0.000 2.150 185 E HA 0.005 4.354 4.350 -0.002 0.000 0.193 185 E C 0.955 177.631 176.600 0.126 0.000 0.985 185 E CA 0.913 57.397 56.400 0.140 0.000 0.814 185 E CB -0.066 29.764 29.700 0.218 0.000 0.752 185 E HN 0.215 nan 8.360 nan 0.000 0.466 186 G N -0.899 108.001 108.800 0.166 0.000 3.058 186 G HA2 0.369 4.328 3.960 -0.002 0.000 0.282 186 G HA3 0.369 4.328 3.960 -0.002 0.000 0.282 186 G C -0.012 174.978 174.900 0.149 0.000 1.248 186 G CA -0.607 44.603 45.100 0.183 0.000 0.822 186 G HN 0.096 nan 8.290 nan 0.000 0.579 187 L N -0.077 121.109 121.223 -0.062 0.000 2.640 187 L HA 0.271 4.611 4.340 -0.002 0.000 0.230 187 L C 0.337 177.172 176.870 -0.058 0.000 1.123 187 L CA -0.035 54.666 54.840 -0.232 0.000 0.900 187 L CB 0.361 41.850 42.059 -0.950 0.000 1.146 187 L HN 0.310 nan 8.230 nan 0.000 0.484 188 D N -0.294 120.202 120.400 0.159 0.000 2.329 188 D HA 0.413 5.052 4.640 -0.002 0.000 0.246 188 D C 1.102 177.599 176.300 0.329 0.000 1.111 188 D CA 1.117 55.335 54.000 0.363 0.000 0.941 188 D CB 1.317 42.319 40.800 0.337 0.000 1.169 188 D HN 0.138 nan 8.370 nan 0.000 0.441 189 G N 0.700 109.681 108.800 0.301 0.000 2.176 189 G HA2 -0.207 3.753 3.960 -0.002 0.000 0.253 189 G HA3 -0.207 3.753 3.960 -0.002 0.000 0.253 189 G C 0.633 175.688 174.900 0.258 0.000 0.979 189 G CA 0.496 45.778 45.100 0.303 0.000 0.641 189 G HN 1.101 nan 8.290 nan 0.000 0.530 190 V N -3.589 116.418 119.914 0.155 0.000 3.276 190 V HA 0.688 4.807 4.120 -0.002 0.000 0.319 190 V C 1.600 177.738 176.094 0.074 0.000 1.476 190 V CA 0.949 63.267 62.300 0.030 0.000 1.097 190 V CB 0.069 31.787 31.823 -0.175 0.000 0.988 190 V HN 2.112 nan 8.190 nan 0.000 0.473 191 G N 1.085 109.931 108.800 0.077 0.000 2.160 191 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.251 191 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.251 191 G C -0.285 174.605 174.900 -0.016 0.000 1.008 191 G CA 0.560 45.673 45.100 0.021 0.000 0.724 191 G HN 0.458 nan 8.290 nan 0.000 0.514 192 L N 0.588 121.844 121.223 0.053 0.000 2.431 192 L HA 0.904 5.243 4.340 -0.002 0.000 0.260 192 L C 1.166 178.262 176.870 0.377 0.000 1.098 192 L CA 0.085 54.963 54.840 0.062 0.000 0.800 192 L CB 1.310 43.369 42.059 0.000 0.000 1.210 192 L HN 0.594 nan 8.230 nan 0.000 0.465 193 T N -3.785 111.122 114.554 0.587 0.000 2.865 193 T HA 0.369 4.718 4.350 -0.002 0.000 0.294 193 T C 0.584 175.465 174.700 0.301 0.000 1.119 193 T CA -0.658 61.601 62.100 0.265 0.000 1.007 193 T CB 1.343 70.281 68.868 0.117 0.000 1.225 193 T HN 0.449 nan 8.240 nan 0.000 0.515 194 E N 0.540 120.756 120.200 0.026 0.000 2.209 194 E HA -0.141 4.208 4.350 -0.002 0.000 0.196 194 E C 1.316 177.976 176.600 0.099 0.000 0.993 194 E CA 1.252 57.710 56.400 0.098 0.000 0.819 194 E CB -0.147 29.540 29.700 -0.022 0.000 0.745 194 E HN 0.616 nan 8.360 nan 0.000 0.477 195 D N -0.013 120.392 120.400 0.009 0.000 2.117 195 D HA -0.138 4.502 4.640 -0.002 0.000 0.197 195 D C 1.844 178.099 176.300 -0.074 0.000 0.987 195 D CA 1.039 54.997 54.000 -0.070 0.000 0.829 195 D CB -0.416 40.278 40.800 -0.177 0.000 0.961 195 D HN 0.412 nan 8.370 nan 0.000 0.460 196 H N 0.021 119.124 119.070 0.056 0.000 2.319 196 H HA -0.096 4.459 4.556 -0.002 0.000 0.299 196 H C 1.970 177.363 175.328 0.109 0.000 1.092 196 H CA 0.908 56.984 56.048 0.047 0.000 1.302 196 H CB -0.129 29.663 29.762 0.050 0.000 1.373 196 H HN 0.028 nan 8.280 nan 0.000 0.497 197 L N 0.633 122.029 121.223 0.288 0.000 2.056 197 L HA -0.058 4.281 4.340 -0.002 0.000 0.207 197 L C 2.357 179.336 176.870 0.183 0.000 1.078 197 L CA 1.809 56.795 54.840 0.243 0.000 0.749 197 L CB -1.056 41.179 42.059 0.293 0.000 0.901 197 L HN 0.258 nan 8.230 nan 0.000 0.433 198 A N -0.336 122.563 122.820 0.132 0.000 1.908 198 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 198 A C 2.435 180.093 177.584 0.123 0.000 1.181 198 A CA 1.903 53.995 52.037 0.092 0.000 0.627 198 A CB -0.550 18.477 19.000 0.047 0.000 0.818 198 A HN 0.513 nan 8.150 nan 0.000 0.445 199 R N -1.171 119.400 120.500 0.118 0.000 2.075 199 R HA -0.088 4.251 4.340 -0.002 0.000 0.232 199 R C 2.159 178.703 176.300 0.405 0.000 1.126 199 R CA 1.335 57.531 56.100 0.159 0.000 0.963 199 R CB -0.572 29.695 30.300 -0.055 0.000 0.858 199 R HN 0.524 nan 8.270 nan 0.000 0.435 200 L N 1.236 122.702 121.223 0.404 0.000 1.989 200 L HA -0.172 4.167 4.340 -0.002 0.000 0.211 200 L C 1.920 179.135 176.870 0.575 0.000 1.071 200 L CA 1.771 56.925 54.840 0.523 0.000 0.749 200 L CB -0.499 41.825 42.059 0.442 0.000 0.890 200 L HN 0.128 nan 8.230 nan 0.000 0.431 201 L N -0.434 120.992 121.223 0.338 0.000 2.131 201 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 201 L C 2.623 179.516 176.870 0.039 0.000 1.092 201 L CA 1.151 56.032 54.840 0.068 0.000 0.759 201 L CB -0.868 41.172 42.059 -0.032 0.000 0.903 201 L HN 0.445 nan 8.230 nan 0.000 0.435 202 A N -1.237 121.677 122.820 0.156 0.000 2.016 202 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 202 A C 0.986 178.651 177.584 0.135 0.000 1.162 202 A CA 0.197 52.297 52.037 0.106 0.000 0.662 202 A CB -0.499 18.571 19.000 0.116 0.000 0.812 202 A HN 0.310 nan 8.150 nan 0.000 0.450 203 Y N 2.177 122.583 120.300 0.177 0.000 2.610 203 Y HA 0.235 4.784 4.550 -0.002 0.000 0.332 203 Y C -1.839 174.128 175.900 0.112 0.000 1.201 203 Y CA -1.882 56.291 58.100 0.121 0.000 1.465 203 Y CB 0.582 39.056 38.460 0.023 0.000 1.283 203 Y HN 0.197 nan 8.280 nan 0.000 0.563 207 I N 3.124 123.729 120.570 0.058 0.000 2.307 207 I HA 0.441 4.610 4.170 -0.002 0.000 0.289 207 I C -0.565 175.601 176.117 0.081 0.000 1.021 207 I CA -0.679 60.670 61.300 0.082 0.000 1.224 207 I CB 1.029 39.113 38.000 0.139 0.000 1.376 207 I HN 0.345 nan 8.210 nan 0.000 0.470 208 L N 7.468 128.743 121.223 0.087 0.000 2.280 208 L HA 0.770 5.109 4.340 -0.002 0.000 0.287 208 L C -0.232 176.716 176.870 0.129 0.000 1.023 208 L CA -0.102 54.790 54.840 0.088 0.000 0.819 208 L CB 1.058 43.167 42.059 0.084 0.000 1.212 208 L HN 0.672 nan 8.230 nan 0.000 0.420 209 A N 3.942 126.847 122.820 0.141 0.000 2.357 209 A HA 0.722 5.041 4.320 -0.002 0.000 0.295 209 A C 0.041 177.698 177.584 0.122 0.000 1.121 209 A CA -0.156 52.006 52.037 0.208 0.000 0.742 209 A CB 0.907 20.112 19.000 0.343 0.000 1.181 209 A HN 0.826 nan 8.150 nan 0.000 0.454 210 G N 1.629 110.475 108.800 0.077 0.000 2.361 210 G HA2 0.372 4.331 3.960 -0.002 0.000 0.260 210 G HA3 0.372 4.331 3.960 -0.002 0.000 0.260 210 G C 0.364 175.087 174.900 -0.295 0.000 1.261 210 G CA 0.335 45.400 45.100 -0.060 0.000 0.897 210 G HN 0.821 nan 8.290 nan 0.000 0.499 211 D N 1.361 121.447 120.400 -0.523 0.000 2.363 211 D HA -0.082 4.557 4.640 -0.002 0.000 0.226 211 D C 1.259 177.207 176.300 -0.586 0.000 1.020 211 D CA 0.472 53.828 54.000 -1.074 0.000 0.892 211 D CB 0.352 40.637 40.800 -0.859 0.000 0.900 211 D HN 0.327 nan 8.370 nan 0.000 0.531 212 Q N 0.069 119.683 119.800 -0.309 0.000 2.220 212 Q HA 0.062 4.401 4.340 -0.002 0.000 0.205 212 Q C -0.074 175.853 176.000 -0.122 0.000 0.865 212 Q CA 0.043 55.736 55.803 -0.184 0.000 0.960 212 Q CB 0.308 28.978 28.738 -0.114 0.000 1.097 212 Q HN 0.284 nan 8.270 nan 0.000 0.493 213 D N 1.615 121.954 120.400 -0.101 0.000 2.713 213 D HA 0.079 4.718 4.640 -0.002 0.000 0.229 213 D C 0.767 177.025 176.300 -0.071 0.000 1.136 213 D CA -0.065 53.946 54.000 0.018 0.000 1.010 213 D CB -0.261 40.635 40.800 0.160 0.000 1.084 213 D HN 0.346 nan 8.370 nan 0.000 0.495 214 I N -1.815 118.647 120.570 -0.180 0.000 4.102 214 I HA 0.460 4.629 4.170 -0.002 0.000 0.325 214 I C 0.445 176.500 176.117 -0.102 0.000 1.471 214 I CA -0.720 60.319 61.300 -0.436 0.000 1.133 214 I CB 0.423 38.110 38.000 -0.521 0.000 1.184 214 I HN -0.026 nan 8.210 nan 0.000 0.451 215 A N 2.198 125.007 122.820 -0.018 0.000 2.462 215 A HA 0.537 4.856 4.320 -0.002 0.000 0.243 215 A C 0.719 178.347 177.584 0.073 0.000 1.076 215 A CA 0.622 52.674 52.037 0.025 0.000 0.773 215 A CB 0.043 19.046 19.000 0.004 0.000 1.010 215 A HN 0.594 nan 8.150 nan 0.000 0.493 220 N N 0.379 119.074 118.700 -0.008 0.000 2.270 220 N HA 0.143 4.882 4.740 -0.002 0.000 0.198 220 N C -0.071 175.419 175.510 -0.034 0.000 1.117 220 N CA -0.018 53.029 53.050 -0.005 0.000 0.845 220 N CB 1.145 39.647 38.487 0.025 0.000 0.980 220 N HN 0.166 nan 8.380 nan 0.000 0.486 221 L N 2.524 123.716 121.223 -0.051 0.000 2.319 221 L HA 0.338 4.677 4.340 -0.002 0.000 0.280 221 L C -2.250 174.578 176.870 -0.070 0.000 1.099 221 L CA -1.292 53.509 54.840 -0.064 0.000 0.828 221 L CB 0.443 42.471 42.059 -0.053 0.000 1.150 221 L HN -0.150 nan 8.230 nan 0.000 0.442 222 P HA 0.081 nan 4.420 nan 0.000 0.261 222 P C -0.504 176.669 177.300 -0.211 0.000 1.183 222 P CA 0.258 63.255 63.100 -0.172 0.000 0.761 222 P CB 0.501 32.063 31.700 -0.230 0.000 0.785 223 S N 0.666 116.235 115.700 -0.218 0.000 2.937 223 S HA 0.134 4.603 4.470 -0.002 0.000 0.252 223 S C 0.335 174.805 174.600 -0.216 0.000 1.022 223 S CA -0.532 57.556 58.200 -0.185 0.000 1.079 223 S CB -0.136 62.993 63.200 -0.119 0.000 1.035 223 S HN 0.264 nan 8.310 nan 0.000 0.594 224 E N 2.474 122.488 120.200 -0.311 0.000 2.404 224 E HA 0.136 4.485 4.350 -0.002 0.000 0.261 224 E C -1.756 174.656 176.600 -0.312 0.000 1.074 224 E CA -1.589 54.623 56.400 -0.314 0.000 0.917 224 E CB 0.350 29.803 29.700 -0.412 0.000 0.965 224 E HN 0.081 nan 8.360 nan 0.000 0.433 225 P HA -0.222 nan 4.420 nan 0.000 0.216 225 P C 1.063 178.237 177.300 -0.210 0.000 1.153 225 P CA 1.985 64.975 63.100 -0.185 0.000 0.858 225 P CB 0.124 31.744 31.700 -0.133 0.000 0.789 226 A N -0.238 122.419 122.820 -0.271 0.000 1.940 226 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 226 A C 2.313 179.768 177.584 -0.214 0.000 1.176 226 A CA 2.161 54.066 52.037 -0.219 0.000 0.631 226 A CB -1.556 17.351 19.000 -0.156 0.000 0.814 226 A HN 0.213 nan 8.150 nan 0.000 0.446 227 A N -0.243 122.283 122.820 -0.489 0.000 1.873 227 A HA -0.006 4.313 4.320 -0.002 0.000 0.215 227 A C 2.138 179.628 177.584 -0.157 0.000 1.186 227 A CA 1.416 53.267 52.037 -0.309 0.000 0.616 227 A CB -0.615 18.051 19.000 -0.558 0.000 0.823 227 A HN 0.464 nan 8.150 nan 0.000 0.442 228 L N -0.907 120.202 121.223 -0.190 0.000 2.131 228 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 228 L C 2.715 179.507 176.870 -0.130 0.000 1.092 228 L CA 1.205 55.961 54.840 -0.140 0.000 0.759 228 L CB -0.459 41.521 42.059 -0.131 0.000 0.903 228 L HN 0.353 nan 8.230 nan 0.000 0.435 229 R N -0.146 120.277 120.500 -0.129 0.000 2.193 229 R HA -0.165 4.174 4.340 -0.002 0.000 0.229 229 R C 1.923 178.082 176.300 -0.235 0.000 1.110 229 R CA 0.981 57.008 56.100 -0.122 0.000 0.988 229 R CB -0.163 30.084 30.300 -0.088 0.000 0.871 229 R HN 0.556 nan 8.270 nan 0.000 0.458 230 Q N -0.567 119.058 119.800 -0.292 0.000 2.392 230 Q HA 0.167 4.506 4.340 -0.002 0.000 0.203 230 Q C 0.395 176.158 176.000 -0.395 0.000 0.917 230 Q CA 0.297 55.719 55.803 -0.635 0.000 0.939 230 Q CB 1.281 29.869 28.738 -0.250 0.000 1.063 230 Q HN 0.353 nan 8.270 nan 0.000 0.516 231 G N 0.714 109.385 108.800 -0.214 0.000 2.351 231 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.353 231 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.353 231 G C -2.729 172.070 174.900 -0.168 0.000 1.358 231 G CA -0.766 44.231 45.100 -0.171 0.000 0.995 231 G HN -0.190 nan 8.290 nan 0.000 0.611 232 P HA 0.100 nan 4.420 nan 0.000 0.227 232 P C 0.380 177.611 177.300 -0.114 0.000 1.161 232 P CA 1.710 64.690 63.100 -0.200 0.000 0.788 232 P CB 0.060 31.624 31.700 -0.227 0.000 0.822 233 H N -4.487 114.603 119.070 0.033 0.000 2.966 233 H HA 0.494 5.050 4.556 -0.001 0.000 0.330 233 H C 1.076 176.459 175.328 0.093 0.000 1.292 233 H CA -1.035 55.046 56.048 0.054 0.000 1.127 233 H CB 0.200 30.008 29.762 0.077 0.000 1.863 233 H HN -0.422 nan 8.280 nan 0.000 0.543 234 R N -0.997 119.699 120.500 0.327 0.000 2.096 234 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 234 R C 1.291 177.820 176.300 0.381 0.000 1.127 234 R CA 1.641 57.904 56.100 0.272 0.000 0.968 234 R CB -0.447 29.966 30.300 0.189 0.000 0.861 234 R HN 0.518 nan 8.270 nan 0.000 0.440 235 Y N 1.493 121.982 120.300 0.314 0.000 2.145 235 Y HA -0.188 4.361 4.550 -0.001 0.000 0.286 235 Y C 2.252 178.339 175.900 0.311 0.000 1.145 235 Y CA 1.066 59.321 58.100 0.259 0.000 1.148 235 Y CB -0.583 37.941 38.460 0.108 0.000 0.981 235 Y HN 0.029 nan 8.280 nan 0.000 0.507 236 A N 0.572 123.549 122.820 0.262 0.000 1.933 236 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 236 A C 2.349 179.946 177.584 0.022 0.000 1.175 236 A CA 1.712 53.720 52.037 -0.049 0.000 0.628 236 A CB -0.600 18.259 19.000 -0.234 0.000 0.814 236 A HN 0.533 nan 8.150 nan 0.000 0.444 237 R N -0.446 120.124 120.500 0.116 0.000 2.096 237 R HA -0.084 4.255 4.340 -0.002 0.000 0.235 237 R C 2.473 178.873 176.300 0.168 0.000 1.127 237 R CA 1.179 57.394 56.100 0.191 0.000 0.968 237 R CB -0.496 29.988 30.300 0.306 0.000 0.861 237 R HN 0.514 nan 8.270 nan 0.000 0.440 238 A N 1.744 124.687 122.820 0.205 0.000 1.877 238 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 238 A C 2.102 179.715 177.584 0.049 0.000 1.186 238 A CA 1.422 53.516 52.037 0.095 0.000 0.620 238 A CB -0.391 18.749 19.000 0.234 0.000 0.822 238 A HN 0.281 nan 8.150 nan 0.000 0.443 239 R N -1.499 119.015 120.500 0.022 0.000 2.092 239 R HA -0.139 4.200 4.340 -0.002 0.000 0.231 239 R C 2.223 178.592 176.300 0.116 0.000 1.119 239 R CA 1.535 57.662 56.100 0.045 0.000 0.970 239 R CB -0.702 29.552 30.300 -0.076 0.000 0.864 239 R HN 0.810 nan 8.270 nan 0.000 0.440 240 H N 0.184 119.257 119.070 0.004 0.000 2.353 240 H HA -0.202 4.353 4.556 -0.002 0.000 0.300 240 H C 1.974 177.323 175.328 0.035 0.000 1.090 240 H CA 1.803 57.861 56.048 0.016 0.000 1.327 240 H CB -0.149 29.627 29.762 0.023 0.000 1.383 240 H HN 0.249 nan 8.280 nan 0.000 0.508 241 Y N -0.119 120.132 120.300 -0.081 0.000 2.145 241 Y HA -0.279 4.270 4.550 -0.001 0.000 0.286 241 Y C 2.259 178.219 175.900 0.100 0.000 1.145 241 Y CA 1.883 59.859 58.100 -0.206 0.000 1.148 241 Y CB -1.080 36.766 38.460 -1.023 0.000 0.981 241 Y HN 0.362 nan 8.280 nan 0.000 0.507 242 Y N 1.399 121.710 120.300 0.019 0.000 2.081 242 Y HA -0.311 4.238 4.550 -0.001 0.000 0.280 242 Y C 2.287 178.194 175.900 0.013 0.000 1.163 242 Y CA 2.497 60.694 58.100 0.161 0.000 1.135 242 Y CB -0.605 37.963 38.460 0.180 0.000 0.970 242 Y HN 0.306 nan 8.280 nan 0.000 0.498 243 E N -0.182 119.975 120.200 -0.072 0.000 2.085 243 E HA -0.257 4.092 4.350 -0.002 0.000 0.194 243 E C 2.356 178.727 176.600 -0.381 0.000 0.994 243 E CA 1.111 57.356 56.400 -0.258 0.000 0.801 243 E CB -0.406 29.200 29.700 -0.156 0.000 0.743 243 E HN 0.596 nan 8.360 nan 0.000 0.453 244 A N 1.067 123.692 122.820 -0.324 0.000 1.933 244 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 244 A C 2.406 179.749 177.584 -0.401 0.000 1.175 244 A CA 1.682 53.539 52.037 -0.300 0.000 0.628 244 A CB -1.036 17.872 19.000 -0.154 0.000 0.814 244 A HN 0.367 nan 8.150 nan 0.000 0.444 245 G N -0.995 107.484 108.800 -0.535 0.000 2.404 245 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.215 245 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.215 245 G C 1.602 175.687 174.900 -1.358 0.000 1.174 245 G CA 0.923 45.441 45.100 -0.969 0.000 0.780 245 G HN 0.610 nan 8.290 nan 0.000 0.537 246 Q N -0.383 118.443 119.800 -1.623 0.000 2.061 246 Q HA -0.118 4.221 4.340 -0.002 0.000 0.204 246 Q C 2.689 178.132 176.000 -0.929 0.000 0.984 246 Q CA 1.376 56.134 55.803 -1.741 0.000 0.846 246 Q CB -0.155 27.908 28.738 -1.124 0.000 0.902 246 Q HN 0.398 nan 8.270 nan 0.000 0.421 247 R N 0.064 120.184 120.500 -0.633 0.000 2.073 247 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 247 R C 2.240 178.336 176.300 -0.340 0.000 1.134 247 R CA 1.275 57.137 56.100 -0.396 0.000 0.952 247 R CB -0.288 29.833 30.300 -0.298 0.000 0.850 247 R HN 0.258 nan 8.270 nan 0.000 0.433 248 A N 0.503 123.111 122.820 -0.354 0.000 1.908 248 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 248 A C 2.309 179.747 177.584 -0.243 0.000 1.181 248 A CA 1.874 53.765 52.037 -0.243 0.000 0.627 248 A CB -0.842 18.039 19.000 -0.199 0.000 0.818 248 A HN 0.522 nan 8.150 nan 0.000 0.445 249 A N -0.312 122.288 122.820 -0.367 0.000 1.898 249 A HA 0.207 4.526 4.320 -0.002 0.000 0.216 249 A C 2.504 179.954 177.584 -0.223 0.000 1.181 249 A CA 1.984 53.857 52.037 -0.273 0.000 0.620 249 A CB -0.992 17.832 19.000 -0.294 0.000 0.819 249 A HN 1.068 nan 8.150 nan 0.000 0.442 250 A N 0.429 123.079 122.820 -0.283 0.000 1.933 250 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 250 A C 2.180 179.678 177.584 -0.144 0.000 1.175 250 A CA 1.667 53.583 52.037 -0.202 0.000 0.628 250 A CB -0.637 18.230 19.000 -0.223 0.000 0.814 250 A HN 0.776 nan 8.150 nan 0.000 0.444 251 Q N -0.806 118.908 119.800 -0.144 0.000 2.369 251 Q HA -0.043 4.296 4.340 -0.002 0.000 0.206 251 Q C 1.405 177.361 176.000 -0.074 0.000 0.963 251 Q CA 1.128 56.872 55.803 -0.099 0.000 0.894 251 Q CB -0.165 28.518 28.738 -0.091 0.000 0.965 251 Q HN 0.660 nan 8.270 nan 0.000 0.475 252 R N 0.100 120.554 120.500 -0.077 0.000 2.362 252 R HA 0.184 4.523 4.340 -0.002 0.000 0.227 252 R C 0.677 176.948 176.300 -0.049 0.000 0.905 252 R CA 0.372 56.441 56.100 -0.052 0.000 1.067 252 R CB 0.649 30.926 30.300 -0.039 0.000 1.078 252 R HN 0.431 nan 8.270 nan 0.000 0.516 253 G N 1.880 110.644 108.800 -0.061 0.000 2.249 253 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.273 253 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.273 253 G C -0.057 174.819 174.900 -0.041 0.000 1.036 253 G CA 0.202 45.272 45.100 -0.051 0.000 0.824 253 G HN 0.170 nan 8.290 nan 0.000 0.504 254 L N 0.577 121.772 121.223 -0.048 0.000 2.344 254 L HA 0.547 4.887 4.340 -0.002 0.000 0.272 254 L C -1.406 175.456 176.870 -0.013 0.000 1.035 254 L CA -2.401 52.424 54.840 -0.026 0.000 0.807 254 L CB 1.353 43.399 42.059 -0.022 0.000 1.237 254 L HN -0.047 nan 8.230 nan 0.000 0.442 255 P HA 0.078 nan 4.420 nan 0.000 0.271 255 P C -1.260 176.078 177.300 0.063 0.000 1.218 255 P CA 0.117 63.233 63.100 0.027 0.000 0.780 255 P CB 0.470 32.179 31.700 0.015 0.000 0.901 256 F N 1.208 121.075 119.950 -0.138 0.000 2.460 256 F HA 0.539 5.065 4.527 -0.002 0.000 0.341 256 F C 0.866 176.592 175.800 -0.123 0.000 1.130 256 F CA -0.362 57.500 58.000 -0.229 0.000 0.962 256 F CB 1.550 40.364 39.000 -0.310 0.000 1.171 256 F HN 0.387 nan 8.300 nan 0.000 0.436 257 G N 4.826 113.294 108.800 -0.554 0.000 2.921 257 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.213 257 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.213 257 G C -0.210 174.523 174.900 -0.279 0.000 1.143 257 G CA -0.144 44.774 45.100 -0.303 0.000 0.764 257 G HN 0.490 nan 8.290 nan 0.000 0.542 258 W N 1.629 122.388 121.300 -0.903 0.000 2.148 258 W HA 0.464 5.123 4.660 -0.001 0.000 0.347 258 W C 0.450 176.890 176.519 -0.133 0.000 1.288 258 W CA -0.925 56.152 57.345 -0.446 0.000 1.252 258 W CB -0.010 29.230 29.460 -0.367 0.000 1.156 258 W HN 0.069 nan 8.180 nan 0.000 0.580 259 Q N 1.846 121.800 119.800 0.256 0.000 2.347 259 Q HA 0.446 4.785 4.340 -0.002 0.000 0.271 259 Q C -1.351 174.658 176.000 0.015 0.000 1.064 259 Q CA -1.433 54.457 55.803 0.145 0.000 0.800 259 Q CB 2.669 31.449 28.738 0.071 0.000 1.304 259 Q HN 0.264 nan 8.270 nan 0.000 0.438 260 L N 2.726 123.761 121.223 -0.314 0.000 2.255 260 L HA 0.269 4.608 4.340 -0.002 0.000 0.289 260 L C -0.911 175.871 176.870 -0.147 0.000 1.046 260 L CA 0.025 54.674 54.840 -0.319 0.000 0.816 260 L CB 1.029 42.651 42.059 -0.728 0.000 1.197 260 L HN 0.565 nan 8.230 nan 0.000 0.427 261 Q N 4.075 123.851 119.800 -0.040 0.000 2.394 261 Q HA 0.469 4.808 4.340 -0.002 0.000 0.259 261 Q C -1.442 174.575 176.000 0.029 0.000 1.021 261 Q CA -0.429 55.369 55.803 -0.009 0.000 0.805 261 Q CB 1.288 30.023 28.738 -0.005 0.000 1.226 261 Q HN 0.540 nan 8.270 nan 0.000 0.476 262 V N 4.335 124.275 119.914 0.043 0.000 2.583 262 V HA 0.336 4.455 4.120 -0.002 0.000 0.287 262 V C -0.213 175.888 176.094 0.010 0.000 1.051 262 V CA -0.592 61.754 62.300 0.076 0.000 1.010 262 V CB 1.513 33.414 31.823 0.130 0.000 0.988 262 V HN 0.587 nan 8.190 nan 0.000 0.478 263 V N 7.194 127.096 119.914 -0.021 0.000 2.313 263 V HA 0.327 4.446 4.120 -0.002 0.000 0.278 263 V C -2.146 173.894 176.094 -0.090 0.000 1.017 263 V CA -1.753 60.517 62.300 -0.050 0.000 0.823 263 V CB 1.433 33.229 31.823 -0.045 0.000 1.010 263 V HN 0.766 nan 8.190 nan 0.000 0.443 264 P HA 0.245 nan 4.420 nan 0.000 0.276 264 P C 0.941 178.185 177.300 -0.093 0.000 1.230 264 P CA 0.848 63.894 63.100 -0.090 0.000 0.776 264 P CB 1.379 33.045 31.700 -0.057 0.000 0.888 265 G N 2.577 111.312 108.800 -0.108 0.000 2.184 265 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.264 265 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.264 265 G C 0.102 174.947 174.900 -0.092 0.000 0.975 265 G CA -0.226 44.819 45.100 -0.092 0.000 0.642 265 G HN 0.499 nan 8.290 nan 0.000 0.536 266 I N 0.862 121.371 120.570 -0.101 0.000 2.493 266 I HA 0.640 4.809 4.170 -0.002 0.000 0.298 266 I C 1.183 177.256 176.117 -0.072 0.000 0.998 266 I CA 0.244 61.492 61.300 -0.085 0.000 1.137 266 I CB 1.188 39.137 38.000 -0.085 0.000 1.310 266 I HN 0.126 nan 8.210 nan 0.000 0.445 267 G N 3.499 112.277 108.800 -0.036 0.000 3.310 267 G HA2 0.097 4.056 3.960 -0.002 0.000 0.176 267 G HA3 0.097 4.056 3.960 -0.002 0.000 0.176 267 G C -0.621 174.349 174.900 0.116 0.000 1.307 267 G CA -0.055 45.057 45.100 0.020 0.000 0.935 267 G HN 0.591 nan 8.290 nan 0.000 0.628 268 H N 0.802 119.912 119.070 0.066 0.000 2.982 268 H HA 0.456 5.011 4.556 -0.002 0.000 0.261 268 H C -1.251 174.171 175.328 0.157 0.000 1.603 268 H CA -0.349 55.803 56.048 0.174 0.000 1.398 268 H CB -0.040 29.806 29.762 0.141 0.000 1.693 268 H HN 0.221 nan 8.280 nan 0.000 0.535 269 D N 2.349 122.698 120.400 -0.084 0.000 2.336 269 D HA 0.163 4.802 4.640 -0.002 0.000 0.248 269 D C 1.293 177.273 176.300 -0.533 0.000 1.326 269 D CA -0.216 53.642 54.000 -0.237 0.000 0.973 269 D CB 0.647 41.341 40.800 -0.177 0.000 1.255 269 D HN 0.664 nan 8.370 nan 0.000 0.558 270 G N 2.324 110.707 108.800 -0.696 0.000 2.422 270 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.218 270 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.218 270 G C 1.092 175.604 174.900 -0.648 0.000 1.146 270 G CA 1.015 45.652 45.100 -0.771 0.000 0.769 270 G HN 0.526 nan 8.290 nan 0.000 0.547 271 Q N 0.277 119.388 119.800 -1.150 0.000 2.046 271 Q HA 0.210 4.550 4.340 -0.002 0.000 0.200 271 Q C 1.921 177.482 176.000 -0.732 0.000 0.975 271 Q CA 0.763 55.673 55.803 -1.488 0.000 0.836 271 Q CB -0.270 27.455 28.738 -1.688 0.000 0.896 271 Q HN 0.431 nan 8.270 nan 0.000 0.428 275 Q N 1.266 120.664 119.800 -0.672 0.000 2.123 275 Q HA 0.033 4.372 4.340 -0.002 0.000 0.199 275 Q C 1.945 177.710 176.000 -0.391 0.000 0.966 275 Q CA 1.658 57.138 55.803 -0.538 0.000 0.845 275 Q CB -0.169 28.341 28.738 -0.380 0.000 0.907 275 Q HN 0.382 nan 8.270 nan 0.000 0.439 276 V N 0.328 120.051 119.914 -0.319 0.000 2.343 276 V HA -0.315 3.804 4.120 -0.002 0.000 0.247 276 V C 2.353 178.284 176.094 -0.271 0.000 1.051 276 V CA 1.569 63.732 62.300 -0.228 0.000 1.036 276 V CB -0.519 31.207 31.823 -0.161 0.000 0.654 276 V HN 0.575 nan 8.190 nan 0.000 0.451 277 C N 0.301 119.383 119.300 -0.363 0.000 2.429 277 C HA -0.124 4.335 4.460 -0.002 0.000 0.277 277 C C 3.086 177.793 174.990 -0.471 0.000 1.262 277 C CA 0.930 59.649 59.018 -0.499 0.000 1.733 277 C CB -1.218 26.221 27.740 -0.501 0.000 2.010 277 C HN 0.595 nan 8.230 nan 0.000 0.483 278 A N -0.775 121.813 122.820 -0.387 0.000 1.933 278 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 278 A C 2.403 180.024 177.584 0.062 0.000 1.175 278 A CA 2.225 54.275 52.037 0.022 0.000 0.628 278 A CB -1.207 17.710 19.000 -0.138 0.000 0.814 278 A HN 0.631 nan 8.150 nan 0.000 0.444 279 S N -0.441 115.221 115.700 -0.064 0.000 2.353 279 S HA -0.136 4.333 4.470 -0.002 0.000 0.222 279 S C 1.948 176.530 174.600 -0.029 0.000 1.035 279 S CA 1.610 59.799 58.200 -0.017 0.000 1.025 279 S CB -0.484 62.682 63.200 -0.056 0.000 0.902 279 S HN 0.494 nan 8.310 nan 0.000 0.440 280 L N -0.438 120.723 121.223 -0.103 0.000 2.046 280 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 280 L C 2.546 179.416 176.870 -0.001 0.000 1.077 280 L CA 1.216 56.007 54.840 -0.080 0.000 0.747 280 L CB -0.481 41.478 42.059 -0.166 0.000 0.896 280 L HN 0.449 nan 8.230 nan 0.000 0.432 281 W N -0.768 120.388 121.300 -0.240 0.000 2.443 281 W HA -0.032 4.627 4.660 -0.001 0.000 0.296 281 W C 2.202 178.278 176.519 -0.738 0.000 1.202 281 W CA 0.682 57.706 57.345 -0.534 0.000 1.312 281 W CB -0.518 28.345 29.460 -0.994 0.000 1.120 281 W HN 0.083 nan 8.180 nan 0.000 0.536 282 F N -1.144 118.856 119.950 0.084 0.000 2.712 282 F HA 0.112 4.638 4.527 -0.002 0.000 0.297 282 F C 1.508 177.186 175.800 -0.203 0.000 1.114 282 F CA 0.366 58.217 58.000 -0.250 0.000 1.305 282 F CB -0.526 37.991 39.000 -0.805 0.000 1.086 282 F HN -0.315 nan 8.300 nan 0.000 0.599 283 D N -0.517 119.923 120.400 0.067 0.000 2.369 283 D HA 0.185 4.824 4.640 -0.002 0.000 0.211 283 D C 1.820 178.169 176.300 0.083 0.000 1.077 283 D CA 0.859 54.932 54.000 0.123 0.000 0.842 283 D CB 0.288 41.176 40.800 0.146 0.000 0.947 283 D HN 0.232 nan 8.370 nan 0.000 0.509 284 G N 2.250 111.087 108.800 0.062 0.000 2.225 284 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.267 284 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.267 284 G C 0.379 175.304 174.900 0.042 0.000 1.024 284 G CA 0.935 46.070 45.100 0.059 0.000 0.784 284 G HN 0.517 nan 8.290 nan 0.000 0.507 288 D N -0.448 119.935 120.400 -0.028 0.000 2.406 288 D HA 0.285 4.924 4.640 -0.002 0.000 0.234 288 D C 1.382 177.662 176.300 -0.033 0.000 1.196 288 D CA 0.910 54.895 54.000 -0.026 0.000 0.881 288 D CB 0.490 41.276 40.800 -0.024 0.000 1.205 288 D HN 0.477 nan 8.370 nan 0.000 0.453 289 A N 1.924 124.727 122.820 -0.029 0.000 1.892 289 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 289 A C 2.101 179.663 177.584 -0.036 0.000 1.188 289 A CA 2.355 54.372 52.037 -0.032 0.000 0.631 289 A CB -1.091 17.894 19.000 -0.026 0.000 0.822 289 A HN 0.619 nan 8.150 nan 0.000 0.447 290 A N -0.205 122.596 122.820 -0.031 0.000 1.883 290 A HA -0.222 4.098 4.320 -0.002 0.000 0.217 290 A C 1.918 179.478 177.584 -0.040 0.000 1.186 290 A CA 1.799 53.817 52.037 -0.033 0.000 0.624 290 A CB -0.660 18.325 19.000 -0.026 0.000 0.822 290 A HN 0.673 nan 8.150 nan 0.000 0.444 291 E N -0.190 119.984 120.200 -0.042 0.000 2.077 291 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 291 E C 2.003 178.564 176.600 -0.065 0.000 0.989 291 E CA 1.237 57.607 56.400 -0.051 0.000 0.800 291 E CB -0.340 29.331 29.700 -0.048 0.000 0.746 291 E HN 0.632 nan 8.360 nan 0.000 0.452 292 L N 0.712 121.897 121.223 -0.064 0.000 2.017 292 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 292 L C 2.679 179.504 176.870 -0.074 0.000 1.073 292 L CA 0.970 55.766 54.840 -0.074 0.000 0.745 292 L CB -0.572 41.447 42.059 -0.068 0.000 0.894 292 L HN 0.147 nan 8.230 nan 0.000 0.432 293 A N 0.144 122.927 122.820 -0.061 0.000 1.927 293 A HA -0.259 4.060 4.320 -0.002 0.000 0.220 293 A C 2.391 179.938 177.584 -0.062 0.000 1.185 293 A CA 1.816 53.819 52.037 -0.057 0.000 0.639 293 A CB -0.564 18.409 19.000 -0.045 0.000 0.820 293 A HN 0.349 nan 8.150 nan 0.000 0.451 294 R N -0.673 119.789 120.500 -0.063 0.000 2.073 294 R HA -0.074 4.265 4.340 -0.002 0.000 0.234 294 R C 2.094 178.342 176.300 -0.087 0.000 1.134 294 R CA 1.566 57.625 56.100 -0.068 0.000 0.952 294 R CB -0.645 29.617 30.300 -0.064 0.000 0.850 294 R HN 0.565 nan 8.270 nan 0.000 0.433 295 L N 0.837 121.998 121.223 -0.104 0.000 2.191 295 L HA -0.046 4.293 4.340 -0.002 0.000 0.212 295 L C 1.632 178.420 176.870 -0.137 0.000 1.103 295 L CA 0.360 55.118 54.840 -0.137 0.000 0.769 295 L CB -0.701 41.264 42.059 -0.157 0.000 0.908 295 L HN 0.135 nan 8.230 nan 0.000 0.438 296 A N 0.000 122.755 122.820 -0.109 0.000 2.254 296 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 296 A CA 0.000 51.979 52.037 -0.096 0.000 0.836 296 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 296 A HN 0.000 nan 8.150 nan 0.000 0.486