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 3eeg_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKRIFVFDTT LRDGXXXXXX XLNTEEKIIV AKALDELGVD VIEAGFPVSS DATA SEQUENCE PGDFNSVVEI TKAVTRPTIC ALTRAKEADI NIAGEALRFA KRSRIHTGIG DATA SEQUENCE SSDIHIEXXX XSTRENILEX AVAAVKQAKK VVHEVEFFCE DAGRADQAFL DATA SEQUENCE ARXVEAVIEA GADVVNIPDT TGYXLPWQYG ERIKYLXDNV SNIDKAILSA DATA SEQUENCE HCHNDLGLAT ANSLAALQNG ARQVECTING IGERAGNTAL EEVVXAXECH DATA SEQUENCE KETLGLETGI NHKKLVPISH LVSTLXR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.894 174.900 -0.011 0.000 0.946 2 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 3 K N 0.330 120.725 120.400 -0.009 0.000 2.297 3 K HA 0.432 4.752 4.320 0.000 0.000 0.286 3 K C 0.174 176.745 176.600 -0.047 0.000 1.053 3 K CA -0.679 55.602 56.287 -0.009 0.000 0.940 3 K CB 0.657 33.161 32.500 0.007 0.000 1.019 3 K HN 0.438 nan 8.250 nan 0.000 0.475 4 R N 4.824 125.277 120.500 -0.077 0.000 2.347 4 R HA 0.182 4.522 4.340 0.000 0.000 0.304 4 R C -0.585 175.529 176.300 -0.310 0.000 1.072 4 R CA -0.162 55.794 56.100 -0.240 0.000 0.980 4 R CB 0.319 30.423 30.300 -0.327 0.000 0.986 4 R HN 0.504 nan 8.270 nan 0.000 0.448 5 I N 6.211 126.574 120.570 -0.344 0.000 2.404 5 I HA 0.292 4.462 4.170 0.000 0.000 0.293 5 I C -0.375 175.513 176.117 -0.381 0.000 0.992 5 I CA -0.784 60.391 61.300 -0.208 0.000 1.149 5 I CB 1.021 38.983 38.000 -0.063 0.000 1.315 5 I HN 0.516 nan 8.210 nan 0.000 0.446 6 F N 4.785 124.755 119.950 0.033 0.000 2.399 6 F HA 0.420 4.947 4.527 0.000 0.000 0.334 6 F C 0.497 176.330 175.800 0.054 0.000 1.097 6 F CA -0.773 57.249 58.000 0.035 0.000 1.076 6 F CB 1.339 40.354 39.000 0.024 0.000 1.162 6 F HN 0.015 nan 8.300 nan 0.000 0.495 7 V N 4.191 124.226 119.914 0.202 0.000 2.350 7 V HA 0.178 4.298 4.120 0.000 0.000 0.276 7 V C -0.771 175.452 176.094 0.215 0.000 1.028 7 V CA -0.608 61.782 62.300 0.150 0.000 0.860 7 V CB 0.947 32.807 31.823 0.062 0.000 0.990 7 V HN 0.521 nan 8.190 nan 0.000 0.453 8 F N 5.683 125.645 119.950 0.019 0.000 2.293 8 F HA 0.417 4.944 4.527 0.000 0.000 0.370 8 F C 0.118 175.892 175.800 -0.043 0.000 1.090 8 F CA -1.471 56.513 58.000 -0.027 0.000 1.133 8 F CB 0.551 39.506 39.000 -0.075 0.000 1.360 8 F HN 0.604 nan 8.300 nan 0.000 0.489 9 D N 3.821 124.054 120.400 -0.279 0.000 2.308 9 D HA 0.064 4.704 4.640 0.000 0.000 0.251 9 D C -0.113 175.822 176.300 -0.608 0.000 1.127 9 D CA 0.111 53.895 54.000 -0.360 0.000 0.876 9 D CB 1.805 42.508 40.800 -0.163 0.000 1.176 9 D HN 0.589 nan 8.370 nan 0.000 0.446 10 T N 2.391 116.606 114.554 -0.564 0.000 3.182 10 T HA -0.001 4.349 4.350 0.000 0.000 0.277 10 T C 1.504 176.068 174.700 -0.226 0.000 1.013 10 T CA -0.037 61.772 62.100 -0.486 0.000 0.900 10 T CB 0.010 68.553 68.868 -0.542 0.000 1.098 10 T HN 0.493 nan 8.240 nan 0.000 0.543 11 T N 1.038 115.487 114.554 -0.175 0.000 3.025 11 T HA 0.079 4.429 4.350 0.000 0.000 0.270 11 T C 1.649 176.310 174.700 -0.066 0.000 1.126 11 T CA 0.770 62.809 62.100 -0.101 0.000 1.105 11 T CB -0.330 68.488 68.868 -0.084 0.000 0.884 11 T HN 0.414 nan 8.240 nan 0.000 0.522 12 L N -0.000 121.185 121.223 -0.063 0.000 2.313 12 L HA 0.201 4.542 4.340 0.000 0.000 0.214 12 L C 2.245 179.107 176.870 -0.012 0.000 1.119 12 L CA 0.610 55.434 54.840 -0.028 0.000 0.809 12 L CB -0.138 41.912 42.059 -0.015 0.000 0.933 12 L HN 0.010 nan 8.230 nan 0.000 0.449 13 R N 0.854 121.340 120.500 -0.024 0.000 4.141 13 R HA 0.087 4.427 4.340 0.000 0.000 0.281 13 R C -0.936 175.359 176.300 -0.008 0.000 1.608 13 R CA 0.187 56.286 56.100 -0.002 0.000 1.426 13 R CB -0.204 30.093 30.300 -0.005 0.000 1.432 13 R HN 0.185 nan 8.270 nan 0.000 0.708 14 D N 0.262 120.657 120.400 -0.008 0.000 3.285 14 D HA 0.146 4.786 4.640 0.000 0.000 0.273 14 D C -0.246 176.051 176.300 -0.005 0.000 1.295 14 D CA -0.030 53.965 54.000 -0.008 0.000 0.762 14 D CB 1.265 42.052 40.800 -0.021 0.000 1.379 14 D HN 0.422 nan 8.370 nan 0.000 0.612 24 N N -0.363 118.344 118.700 0.012 0.000 2.327 24 N HA 0.162 4.902 4.740 0.000 0.000 0.257 24 N C 0.652 176.171 175.510 0.014 0.000 1.281 24 N CA 0.186 53.243 53.050 0.013 0.000 0.942 24 N CB 0.200 38.693 38.487 0.010 0.000 1.199 24 N HN 0.511 nan 8.380 nan 0.000 0.532 25 T N -1.677 112.885 114.554 0.015 0.000 3.496 25 T HA 0.008 4.358 4.350 0.000 0.000 0.253 25 T C 0.105 174.810 174.700 0.009 0.000 1.134 25 T CA 0.413 62.522 62.100 0.014 0.000 0.993 25 T CB -0.606 68.272 68.868 0.018 0.000 1.018 25 T HN 0.654 nan 8.240 nan 0.000 0.571 26 E N -1.090 119.114 120.200 0.007 0.000 2.653 26 E HA 0.088 4.438 4.350 0.000 0.000 0.218 26 E C 1.099 177.702 176.600 0.004 0.000 0.911 26 E CA -0.024 56.378 56.400 0.004 0.000 1.355 26 E CB -0.098 29.604 29.700 0.002 0.000 1.314 26 E HN 0.535 nan 8.360 nan 0.000 0.686 27 E N 1.664 121.868 120.200 0.005 0.000 2.230 27 E HA 0.068 4.418 4.350 0.000 0.000 0.192 27 E C 1.651 178.254 176.600 0.005 0.000 0.987 27 E CA 0.424 56.827 56.400 0.005 0.000 0.841 27 E CB 0.202 29.905 29.700 0.006 0.000 0.783 27 E HN 0.124 nan 8.360 nan 0.000 0.481 28 K N 0.641 121.045 120.400 0.006 0.000 2.155 28 K HA -0.002 4.318 4.320 0.000 0.000 0.203 28 K C 2.033 178.636 176.600 0.005 0.000 1.052 28 K CA 0.689 56.980 56.287 0.006 0.000 0.948 28 K CB 0.112 32.619 32.500 0.011 0.000 0.728 28 K HN 0.090 nan 8.250 nan 0.000 0.448 29 I N 1.004 121.576 120.570 0.004 0.000 2.286 29 I HA -0.242 3.928 4.170 0.000 0.000 0.245 29 I C 1.976 178.094 176.117 0.002 0.000 1.104 29 I CA 0.710 62.012 61.300 0.003 0.000 1.397 29 I CB -0.173 37.827 38.000 -0.000 0.000 1.072 29 I HN 0.095 nan 8.210 nan 0.000 0.417 30 I N 0.398 120.969 120.570 0.002 0.000 2.226 30 I HA -0.207 3.963 4.170 0.000 0.000 0.245 30 I C 2.632 178.750 176.117 0.002 0.000 1.100 30 I CA 1.486 62.788 61.300 0.002 0.000 1.374 30 I CB -0.990 37.012 38.000 0.003 0.000 1.057 30 I HN 0.063 nan 8.210 nan 0.000 0.413 31 V N 1.303 121.217 119.914 0.001 0.000 2.307 31 V HA -0.227 3.893 4.120 0.000 0.000 0.245 31 V C 2.820 178.912 176.094 -0.004 0.000 1.045 31 V CA 1.756 64.055 62.300 -0.002 0.000 1.024 31 V CB -1.074 30.746 31.823 -0.005 0.000 0.651 31 V HN 0.448 nan 8.190 nan 0.000 0.449 32 A N -0.490 122.329 122.820 -0.001 0.000 1.940 32 A HA -0.254 4.067 4.320 0.000 0.000 0.219 32 A C 2.291 179.877 177.584 0.004 0.000 1.176 32 A CA 2.007 54.045 52.037 0.001 0.000 0.631 32 A CB -0.421 18.582 19.000 0.007 0.000 0.814 32 A HN 0.552 nan 8.150 nan 0.000 0.446 33 K N -0.506 119.896 120.400 0.004 0.000 2.057 33 K HA -0.008 4.312 4.320 0.000 0.000 0.206 33 K C 2.352 178.953 176.600 0.003 0.000 1.050 33 K CA 0.990 57.280 56.287 0.004 0.000 0.935 33 K CB -0.314 32.188 32.500 0.004 0.000 0.715 33 K HN 0.431 nan 8.250 nan 0.000 0.439 34 A N 1.513 124.334 122.820 0.001 0.000 1.908 34 A HA -0.159 4.162 4.320 0.000 0.000 0.218 34 A C 2.106 179.687 177.584 -0.005 0.000 1.181 34 A CA 1.341 53.377 52.037 -0.000 0.000 0.627 34 A CB -0.652 18.348 19.000 0.001 0.000 0.818 34 A HN 0.167 nan 8.150 nan 0.000 0.445 35 L N -0.627 120.592 121.223 -0.006 0.000 2.093 35 L HA -0.168 4.172 4.340 0.000 0.000 0.208 35 L C 2.463 179.331 176.870 -0.003 0.000 1.085 35 L CA 1.520 56.353 54.840 -0.010 0.000 0.755 35 L CB -0.521 41.529 42.059 -0.014 0.000 0.904 35 L HN 0.426 nan 8.230 nan 0.000 0.435 36 D N 0.414 120.816 120.400 0.004 0.000 2.117 36 D HA -0.276 4.364 4.640 0.000 0.000 0.197 36 D C 2.027 178.329 176.300 0.004 0.000 0.987 36 D CA 1.510 55.516 54.000 0.010 0.000 0.829 36 D CB 0.137 40.945 40.800 0.013 0.000 0.961 36 D HN 0.381 nan 8.370 nan 0.000 0.460 37 E N -0.774 119.426 120.200 0.000 0.000 2.208 37 E HA -0.138 4.212 4.350 0.000 0.000 0.193 37 E C 2.101 178.694 176.600 -0.012 0.000 0.988 37 E CA 0.272 56.670 56.400 -0.003 0.000 0.828 37 E CB -0.144 29.555 29.700 -0.001 0.000 0.763 37 E HN 0.228 nan 8.360 nan 0.000 0.478 38 L N -0.009 121.203 121.223 -0.018 0.000 2.376 38 L HA 0.153 4.493 4.340 0.000 0.000 0.219 38 L C 1.249 178.087 176.870 -0.053 0.000 1.133 38 L CA 1.741 56.559 54.840 -0.037 0.000 0.816 38 L CB 0.182 42.218 42.059 -0.038 0.000 0.933 38 L HN 0.303 nan 8.230 nan 0.000 0.449 39 G N -0.497 108.285 108.800 -0.030 0.000 2.141 39 G HA2 -0.170 3.790 3.960 0.000 0.000 0.195 39 G HA3 -0.170 3.790 3.960 0.000 0.000 0.195 39 G C 0.171 175.063 174.900 -0.012 0.000 1.012 39 G CA 0.123 45.208 45.100 -0.026 0.000 0.696 39 G HN 0.735 nan 8.290 nan 0.000 0.508 40 V N -2.460 117.456 119.914 0.003 0.000 2.881 40 V HA 0.599 4.720 4.120 0.000 0.000 0.303 40 V C 1.048 177.187 176.094 0.076 0.000 1.070 40 V CA 0.433 62.751 62.300 0.031 0.000 1.074 40 V CB 1.461 33.296 31.823 0.021 0.000 1.012 40 V HN 0.115 nan 8.190 nan 0.000 0.482 41 D N 1.881 122.362 120.400 0.135 0.000 2.216 41 D HA 0.118 4.758 4.640 0.000 0.000 0.208 41 D C 0.262 176.652 176.300 0.150 0.000 0.960 41 D CA 1.182 55.294 54.000 0.187 0.000 0.861 41 D CB 0.870 41.894 40.800 0.373 0.000 0.985 41 D HN 0.483 nan 8.370 nan 0.000 0.493 42 V N 2.083 122.109 119.914 0.187 0.000 2.569 42 V HA 0.297 4.417 4.120 0.000 0.000 0.301 42 V C -0.594 175.667 176.094 0.278 0.000 1.044 42 V CA -1.055 61.376 62.300 0.219 0.000 0.874 42 V CB 2.247 34.200 31.823 0.217 0.000 1.002 42 V HN -0.005 nan 8.190 nan 0.000 0.424 43 I N 1.501 122.179 120.570 0.180 0.000 2.389 43 I HA 0.570 4.740 4.170 0.000 0.000 0.288 43 I C -0.136 176.062 176.117 0.135 0.000 0.999 43 I CA -0.224 61.133 61.300 0.095 0.000 1.129 43 I CB 1.627 39.649 38.000 0.036 0.000 1.288 43 I HN 0.780 nan 8.210 nan 0.000 0.444 44 E N 5.676 125.934 120.200 0.097 0.000 2.220 44 E HA 0.316 4.666 4.350 0.000 0.000 0.272 44 E C 0.631 177.269 176.600 0.063 0.000 1.099 44 E CA 0.222 56.710 56.400 0.147 0.000 0.907 44 E CB 1.249 31.010 29.700 0.102 0.000 1.022 44 E HN 0.932 nan 8.360 nan 0.000 0.428 45 A N 4.075 126.943 122.820 0.079 0.000 1.929 45 A HA 0.241 4.561 4.320 0.000 0.000 0.216 45 A C 1.049 178.670 177.584 0.062 0.000 1.176 45 A CA 1.253 53.322 52.037 0.053 0.000 0.628 45 A CB -0.040 18.986 19.000 0.043 0.000 0.816 45 A HN 0.786 nan 8.150 nan 0.000 0.444 46 G N -2.844 106.012 108.800 0.094 0.000 2.323 46 G HA2 0.341 4.302 3.960 0.000 0.000 0.291 46 G HA3 0.341 4.302 3.960 0.000 0.000 0.291 46 G C -1.392 173.641 174.900 0.223 0.000 1.278 46 G CA -0.168 45.011 45.100 0.132 0.000 0.860 46 G HN 0.321 nan 8.290 nan 0.000 0.504 47 F N 2.466 122.446 119.950 0.051 0.000 2.532 47 F HA 0.516 5.043 4.527 0.000 0.000 0.313 47 F C -1.451 174.392 175.800 0.072 0.000 1.301 47 F CA -3.060 54.976 58.000 0.060 0.000 1.154 47 F CB 0.784 39.817 39.000 0.055 0.000 1.335 47 F HN 0.128 nan 8.300 nan 0.000 0.542 48 P HA -0.294 nan 4.420 nan 0.000 0.225 48 P C 1.835 179.226 177.300 0.150 0.000 1.154 48 P CA 1.777 64.975 63.100 0.163 0.000 0.885 48 P CB 0.205 31.965 31.700 0.100 0.000 0.785 49 V N -1.124 118.788 119.914 -0.003 0.000 2.667 49 V HA -0.174 3.946 4.120 0.000 0.000 0.252 49 V C 2.563 178.511 176.094 -0.244 0.000 1.065 49 V CA 2.012 64.250 62.300 -0.104 0.000 1.083 49 V CB -1.364 30.387 31.823 -0.120 0.000 0.692 49 V HN 0.246 nan 8.190 nan 0.000 0.468 50 S N 0.419 115.850 115.700 -0.448 0.000 2.359 50 S HA -0.119 4.352 4.470 0.000 0.000 0.223 50 S C 1.032 175.548 174.600 -0.141 0.000 1.039 50 S CA 1.647 59.634 58.200 -0.355 0.000 1.042 50 S CB -0.078 62.905 63.200 -0.362 0.000 0.915 50 S HN 0.876 nan 8.310 nan 0.000 0.439 51 S N -1.684 113.980 115.700 -0.060 0.000 2.587 51 S HA 0.526 4.996 4.470 0.000 0.000 0.269 51 S C -2.850 171.775 174.600 0.041 0.000 1.154 51 S CA -0.999 57.192 58.200 -0.016 0.000 0.824 51 S CB 1.069 64.263 63.200 -0.011 0.000 1.118 51 S HN -0.012 nan 8.310 nan 0.000 0.462 52 P HA 0.034 nan 4.420 nan 0.000 0.217 52 P C 1.639 179.005 177.300 0.110 0.000 1.148 52 P CA 1.944 65.067 63.100 0.038 0.000 0.828 52 P CB -0.350 31.340 31.700 -0.017 0.000 0.783 53 G N -0.619 108.226 108.800 0.074 0.000 2.422 53 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 53 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 53 G C 1.254 176.212 174.900 0.097 0.000 1.140 53 G CA 0.700 45.846 45.100 0.076 0.000 0.775 53 G HN 0.227 nan 8.290 nan 0.000 0.545 54 D N -0.275 120.188 120.400 0.105 0.000 2.162 54 D HA -0.036 4.604 4.640 0.000 0.000 0.203 54 D C 1.932 178.314 176.300 0.136 0.000 0.967 54 D CA 0.233 54.297 54.000 0.106 0.000 0.840 54 D CB -0.045 40.809 40.800 0.091 0.000 0.972 54 D HN 0.335 nan 8.370 nan 0.000 0.482 55 F N 2.531 122.501 119.950 0.032 0.000 2.051 55 F HA -0.183 4.344 4.527 0.000 0.000 0.296 55 F C 2.125 177.958 175.800 0.055 0.000 1.122 55 F CA 1.388 59.416 58.000 0.047 0.000 1.201 55 F CB -0.276 38.745 39.000 0.034 0.000 0.978 55 F HN -0.158 nan 8.300 nan 0.000 0.472 56 N N 0.143 119.066 118.700 0.372 0.000 2.137 56 N HA -0.233 4.507 4.740 0.000 0.000 0.190 56 N C 1.854 177.417 175.510 0.089 0.000 1.017 56 N CA 1.870 55.059 53.050 0.232 0.000 0.859 56 N CB -0.275 38.315 38.487 0.171 0.000 1.002 56 N HN 0.488 nan 8.380 nan 0.000 0.428 57 S N -0.402 115.339 115.700 0.068 0.000 2.436 57 S HA 0.002 4.472 4.470 0.000 0.000 0.228 57 S C 2.172 176.777 174.600 0.007 0.000 1.014 57 S CA 0.587 58.807 58.200 0.033 0.000 0.950 57 S CB -0.309 62.916 63.200 0.040 0.000 0.784 57 S HN 0.109 nan 8.310 nan 0.000 0.504 58 V N 2.498 122.399 119.914 -0.021 0.000 2.379 58 V HA -0.109 4.011 4.120 0.000 0.000 0.245 58 V C 2.821 178.879 176.094 -0.061 0.000 1.044 58 V CA 1.525 63.794 62.300 -0.052 0.000 1.036 58 V CB -0.594 31.162 31.823 -0.111 0.000 0.664 58 V HN 0.639 nan 8.190 nan 0.000 0.453 59 V N -1.525 118.335 119.914 -0.091 0.000 2.515 59 V HA -0.136 3.985 4.120 0.000 0.000 0.250 59 V C 2.317 178.383 176.094 -0.047 0.000 1.058 59 V CA 1.819 64.105 62.300 -0.023 0.000 1.064 59 V CB -0.642 31.200 31.823 0.032 0.000 0.675 59 V HN 0.478 nan 8.190 nan 0.000 0.461 60 E N 0.710 120.885 120.200 -0.041 0.000 2.150 60 E HA -0.085 4.265 4.350 0.000 0.000 0.193 60 E C 2.284 178.868 176.600 -0.027 0.000 0.985 60 E CA 1.501 57.874 56.400 -0.044 0.000 0.814 60 E CB -0.246 29.441 29.700 -0.021 0.000 0.752 60 E HN 0.606 nan 8.360 nan 0.000 0.466 61 I N 1.196 121.760 120.570 -0.009 0.000 2.252 61 I HA -0.186 3.985 4.170 0.000 0.000 0.245 61 I C 2.456 178.580 176.117 0.012 0.000 1.102 61 I CA 1.637 62.939 61.300 0.004 0.000 1.385 61 I CB -1.848 36.160 38.000 0.013 0.000 1.064 61 I HN 0.129 nan 8.210 nan 0.000 0.414 62 T N -1.832 112.735 114.554 0.021 0.000 3.098 62 T HA -0.095 4.255 4.350 0.000 0.000 0.266 62 T C 1.636 176.361 174.700 0.042 0.000 1.145 62 T CA 0.906 63.036 62.100 0.051 0.000 1.092 62 T CB -0.157 68.771 68.868 0.099 0.000 0.908 62 T HN 0.349 nan 8.240 nan 0.000 0.526 63 K N 0.304 120.700 120.400 -0.008 0.000 2.287 63 K HA 0.468 4.788 4.320 0.000 0.000 0.199 63 K C 2.669 179.260 176.600 -0.015 0.000 1.061 63 K CA 0.630 56.897 56.287 -0.033 0.000 0.976 63 K CB -0.001 32.435 32.500 -0.107 0.000 0.898 63 K HN 0.323 nan 8.250 nan 0.000 0.492 64 A N 1.129 123.942 122.820 -0.013 0.000 1.930 64 A HA 0.063 4.383 4.320 0.000 0.000 0.215 64 A C 0.860 178.447 177.584 0.006 0.000 1.176 64 A CA 0.655 52.688 52.037 -0.005 0.000 0.632 64 A CB 0.253 19.249 19.000 -0.007 0.000 0.819 64 A HN 0.023 nan 8.150 nan 0.000 0.445 65 V N 0.052 119.973 119.914 0.013 0.000 2.540 65 V HA 0.487 4.607 4.120 0.000 0.000 0.302 65 V C 0.753 176.865 176.094 0.030 0.000 1.035 65 V CA 0.276 62.588 62.300 0.020 0.000 0.873 65 V CB 1.555 33.390 31.823 0.020 0.000 0.992 65 V HN 0.537 nan 8.190 nan 0.000 0.428 66 T N 0.377 114.949 114.554 0.030 0.000 3.046 66 T HA 0.110 4.460 4.350 0.000 0.000 0.270 66 T C 1.371 176.091 174.700 0.034 0.000 0.920 66 T CA 0.019 62.141 62.100 0.038 0.000 0.874 66 T CB 0.156 69.048 68.868 0.039 0.000 1.214 66 T HN 0.416 nan 8.240 nan 0.000 0.536 67 R N 2.348 122.866 120.500 0.030 0.000 2.061 67 R HA 0.142 4.482 4.340 0.000 0.000 0.230 67 R C -1.379 174.942 176.300 0.036 0.000 1.140 67 R CA 0.727 56.844 56.100 0.029 0.000 0.940 67 R CB -1.108 29.208 30.300 0.026 0.000 0.839 67 R HN 0.376 nan 8.270 nan 0.000 0.429 68 P HA 0.006 nan 4.420 nan 0.000 0.272 68 P C -0.826 176.504 177.300 0.050 0.000 1.230 68 P CA 0.202 63.334 63.100 0.053 0.000 0.788 68 P CB 0.897 32.631 31.700 0.056 0.000 0.949 69 T N 1.388 115.972 114.554 0.049 0.000 2.817 69 T HA 0.306 4.656 4.350 0.000 0.000 0.293 69 T C 0.293 175.029 174.700 0.061 0.000 0.964 69 T CA -0.745 61.382 62.100 0.045 0.000 1.085 69 T CB -0.407 68.469 68.868 0.014 0.000 0.921 69 T HN 0.090 nan 8.240 nan 0.000 0.502 70 I N 4.919 125.528 120.570 0.065 0.000 2.352 70 I HA 0.265 4.435 4.170 0.000 0.000 0.290 70 I C 0.905 177.062 176.117 0.066 0.000 1.036 70 I CA -0.881 60.460 61.300 0.069 0.000 1.336 70 I CB -0.159 37.877 38.000 0.060 0.000 1.407 70 I HN 0.724 nan 8.210 nan 0.000 0.497 71 C N 6.244 125.602 119.300 0.096 0.000 2.391 71 C HA 0.896 5.356 4.460 0.000 0.000 0.339 71 C C 0.314 175.377 174.990 0.123 0.000 1.205 71 C CA -0.138 58.937 59.018 0.095 0.000 1.937 71 C CB 0.756 28.564 27.740 0.113 0.000 2.341 71 C HN 0.944 nan 8.230 nan 0.000 0.516 72 A N 4.440 127.329 122.820 0.115 0.000 2.380 72 A HA 0.788 5.108 4.320 0.000 0.000 0.315 72 A C -1.251 176.434 177.584 0.169 0.000 1.101 72 A CA -0.552 51.563 52.037 0.130 0.000 0.771 72 A CB 1.225 20.277 19.000 0.087 0.000 1.287 72 A HN 1.038 nan 8.150 nan 0.000 0.436 73 L N 1.526 122.838 121.223 0.149 0.000 2.325 73 L HA 0.883 5.223 4.340 0.000 0.000 0.278 73 L C 0.102 176.991 176.870 0.031 0.000 1.023 73 L CA 0.589 55.438 54.840 0.015 0.000 0.811 73 L CB 1.893 43.829 42.059 -0.206 0.000 1.249 73 L HN 1.044 nan 8.230 nan 0.000 0.431 74 T N 1.155 115.712 114.554 0.006 0.000 2.885 74 T HA 0.575 4.925 4.350 0.000 0.000 0.322 74 T C -0.299 174.474 174.700 0.122 0.000 1.387 74 T CA -1.089 61.148 62.100 0.227 0.000 1.041 74 T CB 0.931 69.933 68.868 0.224 0.000 1.287 74 T HN 0.702 nan 8.240 nan 0.000 0.491 75 R N 0.577 121.214 120.500 0.229 0.000 2.707 75 R HA 0.602 4.942 4.340 0.000 0.000 0.270 75 R C 0.753 177.095 176.300 0.071 0.000 1.083 75 R CA -0.298 55.881 56.100 0.132 0.000 1.182 75 R CB 0.260 30.665 30.300 0.175 0.000 1.084 75 R HN 0.855 nan 8.270 nan 0.000 0.528 76 A N 2.327 125.164 122.820 0.029 0.000 3.048 76 A HA 0.052 4.372 4.320 0.000 0.000 0.264 76 A C -0.050 177.566 177.584 0.053 0.000 1.796 76 A CA 0.313 52.370 52.037 0.032 0.000 1.445 76 A CB -0.539 18.478 19.000 0.028 0.000 1.074 76 A HN 0.508 nan 8.150 nan 0.000 0.621 77 K N 0.825 121.262 120.400 0.061 0.000 2.535 77 K HA 0.193 4.513 4.320 0.000 0.000 0.250 77 K C 0.588 177.219 176.600 0.051 0.000 0.948 77 K CA -0.445 55.875 56.287 0.055 0.000 0.796 77 K CB 1.360 33.896 32.500 0.061 0.000 1.216 77 K HN 0.497 nan 8.250 nan 0.000 0.432 78 E N 2.950 123.173 120.200 0.039 0.000 2.108 78 E HA -0.315 4.035 4.350 0.000 0.000 0.203 78 E C 1.427 178.050 176.600 0.038 0.000 1.022 78 E CA 2.294 58.714 56.400 0.033 0.000 0.823 78 E CB 0.024 29.737 29.700 0.023 0.000 0.744 78 E HN 0.744 nan 8.360 nan 0.000 0.456 79 A N 1.045 123.887 122.820 0.037 0.000 1.884 79 A HA -0.297 4.023 4.320 0.000 0.000 0.219 79 A C 1.835 179.452 177.584 0.054 0.000 1.197 79 A CA 2.369 54.428 52.037 0.038 0.000 0.637 79 A CB -0.864 18.154 19.000 0.031 0.000 0.827 79 A HN 0.372 nan 8.150 nan 0.000 0.450 80 D N -0.164 120.278 120.400 0.069 0.000 2.097 80 D HA -0.092 4.549 4.640 0.000 0.000 0.197 80 D C 1.806 178.170 176.300 0.107 0.000 0.984 80 D CA 1.223 55.282 54.000 0.099 0.000 0.826 80 D CB -0.399 40.483 40.800 0.136 0.000 0.973 80 D HN 0.528 nan 8.370 nan 0.000 0.460 81 I N 1.002 121.624 120.570 0.087 0.000 2.151 81 I HA -0.312 3.858 4.170 0.000 0.000 0.243 81 I C 1.910 178.065 176.117 0.064 0.000 1.080 81 I CA 1.035 62.379 61.300 0.073 0.000 1.339 81 I CB -0.347 37.684 38.000 0.052 0.000 1.039 81 I HN 0.010 nan 8.210 nan 0.000 0.409 82 N N 0.950 119.683 118.700 0.056 0.000 2.166 82 N HA -0.115 4.625 4.740 0.000 0.000 0.186 82 N C 1.880 177.440 175.510 0.083 0.000 1.019 82 N CA 1.347 54.427 53.050 0.050 0.000 0.856 82 N CB -0.268 38.241 38.487 0.037 0.000 0.993 82 N HN 0.392 nan 8.380 nan 0.000 0.426 83 I N 0.979 121.618 120.570 0.115 0.000 2.163 83 I HA -0.210 3.960 4.170 0.000 0.000 0.240 83 I C 2.330 178.586 176.117 0.231 0.000 1.081 83 I CA 0.932 62.355 61.300 0.206 0.000 1.353 83 I CB -0.420 37.690 38.000 0.183 0.000 1.054 83 I HN 0.038 nan 8.210 nan 0.000 0.407 84 A N 1.155 124.064 122.820 0.149 0.000 1.948 84 A HA -0.203 4.117 4.320 0.000 0.000 0.220 84 A C 2.417 180.015 177.584 0.023 0.000 1.177 84 A CA 2.149 54.237 52.037 0.086 0.000 0.636 84 A CB -1.514 17.547 19.000 0.102 0.000 0.815 84 A HN 0.502 nan 8.150 nan 0.000 0.449 85 G N -0.898 107.923 108.800 0.034 0.000 2.422 85 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 85 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 85 G C 1.438 176.325 174.900 -0.021 0.000 1.146 85 G CA 0.956 46.049 45.100 -0.012 0.000 0.769 85 G HN 0.659 nan 8.290 nan 0.000 0.547 86 E N 0.191 120.431 120.200 0.068 0.000 2.153 86 E HA -0.008 4.342 4.350 0.000 0.000 0.194 86 E C 2.805 179.435 176.600 0.049 0.000 0.988 86 E CA 0.685 57.167 56.400 0.137 0.000 0.811 86 E CB -0.076 29.844 29.700 0.368 0.000 0.746 86 E HN 0.438 nan 8.360 nan 0.000 0.466 87 A N 0.354 123.034 122.820 -0.234 0.000 2.021 87 A HA -0.001 4.319 4.320 0.000 0.000 0.216 87 A C 1.926 179.376 177.584 -0.222 0.000 1.163 87 A CA 0.540 52.184 52.037 -0.655 0.000 0.676 87 A CB -0.045 18.307 19.000 -1.079 0.000 0.818 87 A HN 0.137 nan 8.150 nan 0.000 0.453 88 L N -0.880 120.266 121.223 -0.129 0.000 2.567 88 L HA 0.070 4.410 4.340 0.000 0.000 0.225 88 L C 2.349 179.179 176.870 -0.066 0.000 1.119 88 L CA 0.327 55.133 54.840 -0.056 0.000 0.871 88 L CB -0.263 41.764 42.059 -0.053 0.000 1.036 88 L HN 0.517 nan 8.230 nan 0.000 0.459 89 R N 1.234 121.642 120.500 -0.154 0.000 2.178 89 R HA -0.247 4.093 4.340 0.000 0.000 0.257 89 R C 1.350 177.439 176.300 -0.351 0.000 1.163 89 R CA 2.145 58.054 56.100 -0.318 0.000 0.981 89 R CB -0.348 29.652 30.300 -0.499 0.000 0.878 89 R HN 0.277 nan 8.270 nan 0.000 0.454 90 F N 0.509 120.450 119.950 -0.016 0.000 2.732 90 F HA 0.368 4.895 4.527 0.000 0.000 0.303 90 F C 0.922 176.733 175.800 0.017 0.000 1.110 90 F CA -0.078 57.926 58.000 0.006 0.000 1.355 90 F CB 0.140 39.145 39.000 0.008 0.000 1.081 90 F HN 0.035 nan 8.300 nan 0.000 0.565 91 A N 0.749 123.661 122.820 0.154 0.000 2.409 91 A HA 0.233 4.553 4.320 0.000 0.000 0.262 91 A C 1.510 179.191 177.584 0.163 0.000 1.113 91 A CA -0.504 51.613 52.037 0.133 0.000 0.790 91 A CB 0.553 19.610 19.000 0.095 0.000 1.046 91 A HN 0.052 nan 8.150 nan 0.000 0.496 92 K N 0.757 121.237 120.400 0.133 0.000 2.063 92 K HA -0.125 4.195 4.320 0.000 0.000 0.208 92 K C 0.686 177.355 176.600 0.116 0.000 1.048 92 K CA 1.497 57.850 56.287 0.111 0.000 0.928 92 K CB -0.142 32.393 32.500 0.057 0.000 0.713 92 K HN 0.662 nan 8.250 nan 0.000 0.442 93 R N 0.925 121.504 120.500 0.132 0.000 2.521 93 R HA 0.124 4.464 4.340 0.000 0.000 0.295 93 R C -1.070 175.365 176.300 0.224 0.000 1.183 93 R CA -0.162 56.027 56.100 0.149 0.000 0.957 93 R CB 0.875 31.178 30.300 0.004 0.000 1.171 93 R HN 0.074 nan 8.270 nan 0.000 0.494 94 S N 2.617 118.543 115.700 0.377 0.000 2.713 94 S HA 0.712 5.182 4.470 0.000 0.000 0.283 94 S C -0.447 174.191 174.600 0.064 0.000 1.161 94 S CA -0.803 57.462 58.200 0.108 0.000 0.999 94 S CB 1.826 65.004 63.200 -0.037 0.000 1.039 94 S HN 0.631 nan 8.310 nan 0.000 0.548 95 R N 0.508 121.016 120.500 0.013 0.000 2.579 95 R HA 0.488 4.828 4.340 0.000 0.000 0.260 95 R C -1.852 174.448 176.300 -0.000 0.000 1.103 95 R CA -0.525 55.568 56.100 -0.012 0.000 0.942 95 R CB 1.075 31.339 30.300 -0.061 0.000 1.251 95 R HN 0.824 nan 8.270 nan 0.000 0.450 96 I N 2.479 123.056 120.570 0.012 0.000 2.664 96 I HA 0.338 4.508 4.170 0.000 0.000 0.308 96 I C -0.332 175.849 176.117 0.106 0.000 0.984 96 I CA -0.766 60.569 61.300 0.058 0.000 1.213 96 I CB 1.665 39.695 38.000 0.049 0.000 1.379 96 I HN 0.599 nan 8.210 nan 0.000 0.501 97 H N 3.472 122.545 119.070 0.005 0.000 3.078 97 H HA 0.372 4.928 4.556 0.000 0.000 0.319 97 H C -1.462 173.909 175.328 0.071 0.000 0.995 97 H CA -0.279 55.782 56.048 0.022 0.000 1.417 97 H CB 1.590 31.365 29.762 0.022 0.000 1.598 97 H HN 0.578 nan 8.280 nan 0.000 0.515 98 T N 2.707 117.229 114.554 -0.054 0.000 2.778 98 T HA 0.755 5.105 4.350 0.000 0.000 0.293 98 T C -0.634 173.337 174.700 -1.215 0.000 1.144 98 T CA 0.118 62.019 62.100 -0.331 0.000 1.010 98 T CB 1.979 70.770 68.868 -0.128 0.000 1.325 98 T HN 0.881 nan 8.240 nan 0.000 0.515 99 G N 0.234 108.143 108.800 -1.485 0.000 2.342 99 G HA2 0.572 4.532 3.960 0.000 0.000 0.297 99 G HA3 0.572 4.532 3.960 0.000 0.000 0.297 99 G C -2.076 172.209 174.900 -1.024 0.000 1.313 99 G CA -0.147 43.589 45.100 -2.274 0.000 0.830 99 G HN 0.982 nan 8.290 nan 0.000 0.506 100 I N -0.770 119.364 120.570 -0.726 0.000 2.947 100 I HA 0.615 4.785 4.170 0.000 0.000 0.301 100 I C 0.573 176.615 176.117 -0.124 0.000 1.453 100 I CA -0.565 60.618 61.300 -0.195 0.000 0.984 100 I CB 1.733 39.742 38.000 0.015 0.000 1.333 100 I HN 1.169 nan 8.210 nan 0.000 0.475 101 G N 2.287 111.021 108.800 -0.110 0.000 2.464 101 G HA2 0.267 4.227 3.960 0.000 0.000 0.231 101 G HA3 0.267 4.227 3.960 0.000 0.000 0.231 101 G C 0.496 175.411 174.900 0.025 0.000 1.267 101 G CA 0.444 45.417 45.100 -0.212 0.000 0.863 101 G HN 0.913 nan 8.290 nan 0.000 0.559 102 S N -1.287 114.446 115.700 0.054 0.000 2.728 102 S HA 0.252 4.722 4.470 0.000 0.000 0.257 102 S C 0.918 175.697 174.600 0.297 0.000 1.060 102 S CA 0.422 58.753 58.200 0.218 0.000 1.126 102 S CB 0.049 63.309 63.200 0.101 0.000 1.099 102 S HN 1.149 nan 8.310 nan 0.000 0.617 103 S N 1.370 117.196 115.700 0.210 0.000 2.610 103 S HA 0.387 4.857 4.470 0.000 0.000 0.273 103 S C 0.346 175.055 174.600 0.183 0.000 1.274 103 S CA -0.429 57.893 58.200 0.203 0.000 1.023 103 S CB 0.830 64.150 63.200 0.200 0.000 0.962 103 S HN 0.117 nan 8.310 nan 0.000 0.523 104 D N 1.428 121.895 120.400 0.112 0.000 2.117 104 D HA -0.087 4.553 4.640 0.000 0.000 0.198 104 D C 1.810 178.149 176.300 0.066 0.000 0.982 104 D CA 1.111 55.141 54.000 0.050 0.000 0.828 104 D CB -0.436 40.369 40.800 0.009 0.000 0.967 104 D HN 0.549 nan 8.370 nan 0.000 0.464 105 I N 1.060 121.675 120.570 0.075 0.000 2.151 105 I HA -0.280 3.890 4.170 0.000 0.000 0.243 105 I C 2.405 178.553 176.117 0.052 0.000 1.080 105 I CA 1.380 62.709 61.300 0.048 0.000 1.339 105 I CB -0.697 37.329 38.000 0.043 0.000 1.039 105 I HN 0.143 nan 8.210 nan 0.000 0.409 106 H N 0.401 119.498 119.070 0.044 0.000 2.276 106 H HA 0.001 4.557 4.556 0.000 0.000 0.301 106 H C 2.463 177.821 175.328 0.050 0.000 1.073 106 H CA 1.938 58.018 56.048 0.053 0.000 1.311 106 H CB -0.131 29.678 29.762 0.078 0.000 1.379 106 H HN 0.245 nan 8.280 nan 0.000 0.494 107 I N 0.701 121.396 120.570 0.207 0.000 2.248 107 I HA -0.218 3.952 4.170 0.000 0.000 0.248 107 I C 1.259 177.416 176.117 0.068 0.000 1.107 107 I CA 1.139 62.514 61.300 0.125 0.000 1.373 107 I CB -0.170 37.879 38.000 0.081 0.000 1.055 107 I HN 0.260 nan 8.210 nan 0.000 0.418 114 T N 1.186 115.762 114.554 0.037 0.000 3.332 114 T HA 0.583 4.933 4.350 0.000 0.000 0.367 114 T C 0.215 174.921 174.700 0.010 0.000 1.244 114 T CA -0.537 61.579 62.100 0.027 0.000 0.977 114 T CB 0.307 69.198 68.868 0.038 0.000 1.784 114 T HN 0.406 nan 8.240 nan 0.000 0.553 115 R N 0.367 120.870 120.500 0.006 0.000 2.711 115 R HA 0.340 4.680 4.340 0.000 0.000 0.284 115 R C 1.110 177.395 176.300 -0.026 0.000 0.968 115 R CA -0.647 55.441 56.100 -0.020 0.000 0.924 115 R CB 1.172 31.464 30.300 -0.013 0.000 1.162 115 R HN 0.782 nan 8.270 nan 0.000 0.465 116 E N 0.805 120.943 120.200 -0.104 0.000 2.448 116 E HA -0.242 4.108 4.350 0.000 0.000 0.203 116 E C 0.878 177.494 176.600 0.025 0.000 1.046 116 E CA 1.087 57.388 56.400 -0.166 0.000 0.871 116 E CB 0.133 29.529 29.700 -0.508 0.000 0.790 116 E HN 0.365 nan 8.360 nan 0.000 0.545 117 N N 0.825 119.536 118.700 0.018 0.000 2.182 117 N HA -0.091 4.649 4.740 0.000 0.000 0.186 117 N C 1.697 177.239 175.510 0.053 0.000 1.036 117 N CA 0.558 53.634 53.050 0.043 0.000 0.850 117 N CB -0.037 38.461 38.487 0.018 0.000 1.010 117 N HN 0.152 nan 8.380 nan 0.000 0.432 118 I N -0.001 120.593 120.570 0.041 0.000 2.916 118 I HA -0.033 4.137 4.170 0.000 0.000 0.267 118 I C 1.370 177.523 176.117 0.059 0.000 1.263 118 I CA 0.766 62.090 61.300 0.040 0.000 1.471 118 I CB -0.039 37.980 38.000 0.031 0.000 1.089 118 I HN 0.080 nan 8.210 nan 0.000 0.468 119 L N 0.567 121.845 121.223 0.091 0.000 2.217 119 L HA 0.053 4.393 4.340 0.000 0.000 0.211 119 L C 1.569 178.499 176.870 0.099 0.000 1.107 119 L CA 1.043 55.960 54.840 0.128 0.000 0.783 119 L CB -0.799 41.394 42.059 0.223 0.000 0.919 119 L HN 0.275 nan 8.230 nan 0.000 0.442 123 V N 1.427 121.193 119.914 -0.246 0.000 2.324 123 V HA -0.280 3.840 4.120 0.000 0.000 0.250 123 V C 3.023 179.040 176.094 -0.129 0.000 1.060 123 V CA 2.830 65.005 62.300 -0.208 0.000 1.042 123 V CB -1.109 30.631 31.823 -0.140 0.000 0.650 123 V HN 0.770 nan 8.190 nan 0.000 0.450 124 A N -0.252 122.520 122.820 -0.081 0.000 1.908 124 A HA -0.141 4.179 4.320 0.000 0.000 0.218 124 A C 2.421 179.986 177.584 -0.031 0.000 1.181 124 A CA 2.169 54.180 52.037 -0.043 0.000 0.627 124 A CB -0.763 18.224 19.000 -0.021 0.000 0.818 124 A HN 0.607 nan 8.150 nan 0.000 0.445 125 A N -0.634 122.171 122.820 -0.024 0.000 1.933 125 A HA 0.035 4.355 4.320 0.000 0.000 0.218 125 A C 2.230 179.817 177.584 0.006 0.000 1.175 125 A CA 1.759 53.806 52.037 0.016 0.000 0.628 125 A CB -0.826 18.223 19.000 0.082 0.000 0.814 125 A HN 0.378 nan 8.150 nan 0.000 0.444 126 V N 0.157 120.040 119.914 -0.051 0.000 2.270 126 V HA -0.263 3.857 4.120 0.000 0.000 0.245 126 V C 2.424 178.494 176.094 -0.039 0.000 1.043 126 V CA 2.315 64.584 62.300 -0.052 0.000 1.014 126 V CB -0.740 30.996 31.823 -0.145 0.000 0.645 126 V HN 0.534 nan 8.190 nan 0.000 0.447 127 K N -0.222 120.148 120.400 -0.051 0.000 2.063 127 K HA -0.263 4.057 4.320 0.000 0.000 0.208 127 K C 2.315 178.902 176.600 -0.022 0.000 1.048 127 K CA 1.831 58.096 56.287 -0.037 0.000 0.928 127 K CB -0.276 32.200 32.500 -0.039 0.000 0.713 127 K HN 0.490 nan 8.250 nan 0.000 0.442 128 Q N 0.085 119.876 119.800 -0.015 0.000 2.112 128 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 128 Q C 2.147 178.146 176.000 -0.002 0.000 0.987 128 Q CA 1.888 57.688 55.803 -0.005 0.000 0.858 128 Q CB -0.197 28.544 28.738 0.004 0.000 0.905 128 Q HN 0.394 nan 8.270 nan 0.000 0.420 129 A N 0.716 123.538 122.820 0.003 0.000 1.929 129 A HA -0.145 4.175 4.320 0.000 0.000 0.216 129 A C 1.847 179.425 177.584 -0.009 0.000 1.176 129 A CA 1.059 53.099 52.037 0.005 0.000 0.628 129 A CB -0.164 18.849 19.000 0.023 0.000 0.816 129 A HN 0.055 nan 8.150 nan 0.000 0.444 130 K N 0.346 120.738 120.400 -0.013 0.000 2.209 130 K HA -0.080 4.240 4.320 0.000 0.000 0.204 130 K C 1.539 178.127 176.600 -0.021 0.000 1.048 130 K CA 1.269 57.546 56.287 -0.017 0.000 0.940 130 K CB -0.233 32.256 32.500 -0.019 0.000 0.729 130 K HN 0.526 nan 8.250 nan 0.000 0.451 131 K N 0.172 120.560 120.400 -0.021 0.000 2.432 131 K HA -0.007 4.313 4.320 0.000 0.000 0.196 131 K C 1.567 178.147 176.600 -0.034 0.000 1.038 131 K CA 0.319 56.593 56.287 -0.023 0.000 0.986 131 K CB 0.323 32.812 32.500 -0.018 0.000 0.782 131 K HN -0.129 nan 8.250 nan 0.000 0.485 132 V N 0.631 120.521 119.914 -0.040 0.000 3.432 132 V HA 0.096 4.216 4.120 0.000 0.000 0.298 132 V C -0.576 175.457 176.094 -0.102 0.000 1.464 132 V CA -0.180 62.085 62.300 -0.058 0.000 1.046 132 V CB 0.982 32.785 31.823 -0.033 0.000 0.887 132 V HN 0.010 nan 8.190 nan 0.000 0.441 133 V N -4.222 115.624 119.914 -0.114 0.000 3.282 133 V HA 0.525 4.645 4.120 0.000 0.000 0.295 133 V C 1.040 177.046 176.094 -0.146 0.000 1.451 133 V CA -0.808 61.376 62.300 -0.193 0.000 1.062 133 V CB 1.157 32.909 31.823 -0.119 0.000 1.128 133 V HN 0.120 nan 8.190 nan 0.000 0.456 134 H N 0.679 119.732 119.070 -0.028 0.000 2.256 134 H HA 0.183 4.739 4.556 0.000 0.000 0.299 134 H C 0.634 175.937 175.328 -0.043 0.000 1.071 134 H CA 2.101 58.128 56.048 -0.034 0.000 1.280 134 H CB 0.335 30.076 29.762 -0.036 0.000 1.370 134 H HN 0.768 nan 8.280 nan 0.000 0.490 135 E N 0.133 120.384 120.200 0.086 0.000 2.249 135 E HA 0.523 4.873 4.350 0.000 0.000 0.263 135 E C -1.045 175.546 176.600 -0.014 0.000 0.950 135 E CA -0.639 55.764 56.400 0.005 0.000 0.827 135 E CB 2.893 32.571 29.700 -0.037 0.000 1.220 135 E HN -0.152 nan 8.360 nan 0.000 0.411 136 V N 1.652 121.552 119.914 -0.025 0.000 2.668 136 V HA 0.232 4.352 4.120 0.000 0.000 0.304 136 V C -0.995 175.098 176.094 -0.001 0.000 1.071 136 V CA -0.712 61.586 62.300 -0.004 0.000 0.894 136 V CB 1.828 33.658 31.823 0.013 0.000 1.008 136 V HN 0.648 nan 8.190 nan 0.000 0.425 137 E N 4.157 124.365 120.200 0.014 0.000 2.155 137 E HA 0.470 4.820 4.350 0.000 0.000 0.264 137 E C -1.839 174.859 176.600 0.163 0.000 0.886 137 E CA -0.582 55.839 56.400 0.035 0.000 0.752 137 E CB 1.375 31.005 29.700 -0.116 0.000 1.133 137 E HN 0.535 nan 8.360 nan 0.000 0.414 138 F N 6.414 126.358 119.950 -0.010 0.000 2.415 138 F HA 0.420 4.947 4.527 0.000 0.000 0.348 138 F C -1.136 174.640 175.800 -0.040 0.000 1.119 138 F CA -0.929 57.008 58.000 -0.104 0.000 1.069 138 F CB 0.496 39.414 39.000 -0.137 0.000 1.124 138 F HN 0.383 nan 8.300 nan 0.000 0.472 139 F N 3.696 123.333 119.950 -0.522 0.000 2.450 139 F HA 0.606 5.133 4.527 0.000 0.000 0.332 139 F C -0.980 174.552 175.800 -0.446 0.000 1.093 139 F CA -1.490 56.331 58.000 -0.299 0.000 1.003 139 F CB 0.251 39.157 39.000 -0.156 0.000 1.151 139 F HN 0.271 nan 8.300 nan 0.000 0.474 140 C N 3.749 123.087 119.300 0.062 0.000 2.146 140 C HA 0.303 4.764 4.460 0.000 0.000 0.338 140 C C 0.421 175.493 174.990 0.137 0.000 1.074 140 C CA -0.707 58.344 59.018 0.055 0.000 1.527 140 C CB -1.357 26.447 27.740 0.106 0.000 1.915 140 C HN 0.945 nan 8.230 nan 0.000 0.453 141 E N 2.196 122.480 120.200 0.140 0.000 2.452 141 E HA -0.026 4.324 4.350 0.000 0.000 0.261 141 E C 0.654 177.252 176.600 -0.004 0.000 0.987 141 E CA 0.729 57.188 56.400 0.099 0.000 0.926 141 E CB 0.273 29.978 29.700 0.008 0.000 0.934 141 E HN 0.676 nan 8.360 nan 0.000 0.452 142 D N 2.183 122.626 120.400 0.072 0.000 3.041 142 D HA -0.278 4.362 4.640 0.000 0.000 0.220 142 D C 0.779 177.148 176.300 0.115 0.000 1.157 142 D CA 1.081 55.145 54.000 0.106 0.000 0.876 142 D CB -1.226 39.656 40.800 0.137 0.000 1.107 142 D HN 0.548 nan 8.370 nan 0.000 0.422 143 A N 0.192 123.086 122.820 0.123 0.000 1.971 143 A HA -0.070 4.250 4.320 0.000 0.000 0.222 143 A C 2.515 180.171 177.584 0.120 0.000 1.182 143 A CA 2.586 54.695 52.037 0.120 0.000 0.649 143 A CB -1.046 18.038 19.000 0.140 0.000 0.818 143 A HN 0.650 nan 8.150 nan 0.000 0.458 144 G N -1.321 107.567 108.800 0.146 0.000 2.479 144 G HA2 -0.150 3.810 3.960 0.000 0.000 0.220 144 G HA3 -0.150 3.810 3.960 0.000 0.000 0.220 144 G C 1.470 176.425 174.900 0.092 0.000 1.115 144 G CA 0.897 46.080 45.100 0.138 0.000 0.757 144 G HN 0.574 nan 8.290 nan 0.000 0.560 145 R N -0.290 120.266 120.500 0.093 0.000 2.577 145 R HA 0.481 4.821 4.340 0.000 0.000 0.344 145 R C 0.553 176.907 176.300 0.090 0.000 1.037 145 R CA -0.072 56.074 56.100 0.078 0.000 1.102 145 R CB 0.929 31.274 30.300 0.076 0.000 1.313 145 R HN 0.249 nan 8.270 nan 0.000 0.561 146 A N 0.898 123.779 122.820 0.102 0.000 2.302 146 A HA 0.178 4.498 4.320 0.000 0.000 0.285 146 A C -0.638 177.019 177.584 0.122 0.000 1.105 146 A CA -0.538 51.587 52.037 0.148 0.000 0.816 146 A CB 0.486 19.584 19.000 0.164 0.000 1.067 146 A HN 0.263 nan 8.150 nan 0.000 0.489 147 D N 0.987 121.499 120.400 0.186 0.000 2.412 147 D HA 0.066 4.706 4.640 0.000 0.000 0.257 147 D C 1.141 177.509 176.300 0.112 0.000 1.217 147 D CA 0.502 54.583 54.000 0.136 0.000 0.897 147 D CB 0.506 41.413 40.800 0.177 0.000 1.132 147 D HN 0.520 nan 8.370 nan 0.000 0.493 148 Q N 3.064 122.838 119.800 -0.044 0.000 2.112 148 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 148 Q C 1.984 178.016 176.000 0.055 0.000 0.987 148 Q CA 1.680 57.372 55.803 -0.185 0.000 0.858 148 Q CB -0.161 28.142 28.738 -0.724 0.000 0.905 148 Q HN 0.737 nan 8.270 nan 0.000 0.420 149 A N 0.545 123.439 122.820 0.124 0.000 1.902 149 A HA -0.194 4.126 4.320 0.000 0.000 0.217 149 A C 1.843 179.573 177.584 0.244 0.000 1.181 149 A CA 1.201 53.403 52.037 0.274 0.000 0.623 149 A CB -0.710 18.416 19.000 0.210 0.000 0.818 149 A HN 0.464 nan 8.150 nan 0.000 0.443 150 F N 0.295 120.293 119.950 0.079 0.000 2.113 150 F HA -0.099 4.428 4.527 0.000 0.000 0.297 150 F C 1.772 177.616 175.800 0.073 0.000 1.103 150 F CA 1.524 59.562 58.000 0.062 0.000 1.248 150 F CB -0.568 38.458 39.000 0.044 0.000 0.999 150 F HN 0.182 nan 8.300 nan 0.000 0.475 151 L N 0.882 121.987 121.223 -0.197 0.000 2.083 151 L HA -0.049 4.292 4.340 0.000 0.000 0.209 151 L C 2.470 179.258 176.870 -0.138 0.000 1.083 151 L CA 1.985 56.666 54.840 -0.264 0.000 0.752 151 L CB -1.323 40.706 42.059 -0.050 0.000 0.899 151 L HN 0.191 nan 8.230 nan 0.000 0.433 152 A N -0.474 122.361 122.820 0.025 0.000 1.883 152 A HA -0.169 4.152 4.320 0.000 0.000 0.217 152 A C 1.787 179.346 177.584 -0.042 0.000 1.186 152 A CA 1.027 53.090 52.037 0.043 0.000 0.624 152 A CB -0.510 18.568 19.000 0.130 0.000 0.822 152 A HN 0.467 nan 8.150 nan 0.000 0.444 156 E N 1.472 121.624 120.200 -0.081 0.000 2.085 156 E HA -0.199 4.151 4.350 0.000 0.000 0.194 156 E C 2.176 178.723 176.600 -0.089 0.000 0.994 156 E CA 1.741 58.098 56.400 -0.072 0.000 0.801 156 E CB -0.152 29.513 29.700 -0.058 0.000 0.743 156 E HN 0.661 nan 8.360 nan 0.000 0.453 157 A N 0.909 123.662 122.820 -0.111 0.000 1.858 157 A HA -0.155 4.165 4.320 0.000 0.000 0.216 157 A C 2.525 180.003 177.584 -0.177 0.000 1.190 157 A CA 1.332 53.291 52.037 -0.129 0.000 0.617 157 A CB -0.777 18.141 19.000 -0.137 0.000 0.827 157 A HN 0.129 nan 8.150 nan 0.000 0.443 158 V N 0.305 120.072 119.914 -0.245 0.000 2.407 158 V HA -0.267 3.853 4.120 0.000 0.000 0.248 158 V C 2.398 178.383 176.094 -0.182 0.000 1.055 158 V CA 1.969 64.076 62.300 -0.322 0.000 1.049 158 V CB -0.678 30.870 31.823 -0.458 0.000 0.662 158 V HN 0.553 nan 8.190 nan 0.000 0.455 159 I N -0.674 119.823 120.570 -0.120 0.000 2.252 159 I HA -0.156 4.014 4.170 0.000 0.000 0.245 159 I C 2.687 178.759 176.117 -0.076 0.000 1.102 159 I CA 1.230 62.483 61.300 -0.079 0.000 1.385 159 I CB -0.397 37.569 38.000 -0.058 0.000 1.064 159 I HN 0.282 nan 8.210 nan 0.000 0.414 160 E N 1.139 121.290 120.200 -0.080 0.000 2.110 160 E HA -0.200 4.150 4.350 0.000 0.000 0.193 160 E C 2.245 178.801 176.600 -0.073 0.000 0.988 160 E CA 1.424 57.783 56.400 -0.068 0.000 0.804 160 E CB -0.074 29.587 29.700 -0.065 0.000 0.745 160 E HN 0.459 nan 8.360 nan 0.000 0.458 161 A N -0.434 122.326 122.820 -0.100 0.000 2.125 161 A HA -0.001 4.319 4.320 0.000 0.000 0.219 161 A C 1.781 179.317 177.584 -0.081 0.000 1.156 161 A CA 1.864 53.840 52.037 -0.101 0.000 0.671 161 A CB -0.197 18.712 19.000 -0.151 0.000 0.794 161 A HN 0.383 nan 8.150 nan 0.000 0.459 162 G N -2.968 105.787 108.800 -0.075 0.000 2.227 162 G HA2 0.227 4.187 3.960 0.000 0.000 0.168 162 G HA3 0.227 4.187 3.960 0.000 0.000 0.168 162 G C 0.384 175.255 174.900 -0.049 0.000 1.006 162 G CA 0.067 45.134 45.100 -0.055 0.000 0.684 162 G HN 1.501 nan 8.290 nan 0.000 0.489 163 A N 0.624 123.408 122.820 -0.059 0.000 2.546 163 A HA 0.463 4.783 4.320 0.000 0.000 0.243 163 A C 1.171 178.737 177.584 -0.030 0.000 1.063 163 A CA 1.137 53.155 52.037 -0.032 0.000 0.757 163 A CB 0.221 19.209 19.000 -0.021 0.000 0.991 163 A HN 0.252 nan 8.150 nan 0.000 0.503 164 D N 0.690 121.071 120.400 -0.031 0.000 2.240 164 D HA 0.085 4.725 4.640 0.000 0.000 0.206 164 D C -0.041 176.227 176.300 -0.054 0.000 0.963 164 D CA 1.306 55.276 54.000 -0.051 0.000 0.863 164 D CB 0.338 41.096 40.800 -0.070 0.000 0.973 164 D HN 0.283 nan 8.370 nan 0.000 0.501 165 V N 1.614 121.503 119.914 -0.040 0.000 2.623 165 V HA 0.277 4.397 4.120 0.000 0.000 0.304 165 V C -0.234 175.878 176.094 0.029 0.000 1.054 165 V CA -0.830 61.450 62.300 -0.033 0.000 0.882 165 V CB 2.643 34.409 31.823 -0.095 0.000 1.002 165 V HN -0.257 nan 8.190 nan 0.000 0.424 166 V N 3.941 123.886 119.914 0.051 0.000 2.384 166 V HA 0.441 4.561 4.120 0.000 0.000 0.287 166 V C 0.116 176.278 176.094 0.113 0.000 1.020 166 V CA -0.657 61.710 62.300 0.112 0.000 0.850 166 V CB 1.628 33.507 31.823 0.093 0.000 0.987 166 V HN 0.886 nan 8.190 nan 0.000 0.436 167 N N 4.623 123.419 118.700 0.159 0.000 2.455 167 N HA 0.352 5.092 4.740 0.000 0.000 0.280 167 N C -1.036 174.591 175.510 0.197 0.000 1.055 167 N CA -0.470 52.689 53.050 0.182 0.000 0.961 167 N CB 1.398 40.030 38.487 0.242 0.000 1.121 167 N HN 0.474 nan 8.380 nan 0.000 0.476 168 I N 5.690 126.374 120.570 0.190 0.000 2.620 168 I HA 0.265 4.435 4.170 0.000 0.000 0.280 168 I C -2.128 174.170 176.117 0.302 0.000 1.143 168 I CA -2.060 59.352 61.300 0.187 0.000 1.163 168 I CB 0.226 38.275 38.000 0.082 0.000 1.461 168 I HN 0.269 nan 8.210 nan 0.000 0.530 169 P HA 0.066 nan 4.420 nan 0.000 0.272 169 P C -0.309 177.122 177.300 0.217 0.000 1.230 169 P CA -0.050 63.211 63.100 0.268 0.000 0.788 169 P CB 1.514 33.400 31.700 0.309 0.000 0.949 170 D N 0.642 121.049 120.400 0.011 0.000 2.736 170 D HA 0.104 4.744 4.640 0.000 0.000 0.293 170 D C 0.881 177.234 176.300 0.088 0.000 1.241 170 D CA -0.393 53.600 54.000 -0.011 0.000 0.965 170 D CB -0.498 40.123 40.800 -0.299 0.000 0.992 170 D HN 0.075 nan 8.370 nan 0.000 0.510 171 T N -0.428 114.222 114.554 0.159 0.000 2.685 171 T HA -0.267 4.083 4.350 0.000 0.000 0.268 171 T C 1.969 176.722 174.700 0.087 0.000 1.034 171 T CA 2.338 64.550 62.100 0.187 0.000 1.149 171 T CB -0.431 68.518 68.868 0.136 0.000 0.860 171 T HN 0.608 nan 8.240 nan 0.000 0.449 172 T N -0.515 114.099 114.554 0.099 0.000 2.777 172 T HA 0.153 4.503 4.350 0.000 0.000 0.266 172 T C 1.903 176.730 174.700 0.212 0.000 1.040 172 T CA 1.598 63.770 62.100 0.120 0.000 1.141 172 T CB -0.755 68.185 68.868 0.120 0.000 0.868 172 T HN 0.753 nan 8.240 nan 0.000 0.444 173 G N 0.060 108.951 108.800 0.153 0.000 2.130 173 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 173 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 173 G C -0.162 174.684 174.900 -0.089 0.000 0.999 173 G CA 0.191 45.310 45.100 0.031 0.000 0.686 173 G HN 0.650 nan 8.290 nan 0.000 0.515 177 P HA -0.246 nan 4.420 nan 0.000 0.212 177 P C 1.232 178.481 177.300 -0.084 0.000 1.128 177 P CA 2.378 65.378 63.100 -0.167 0.000 0.961 177 P CB -0.124 31.609 31.700 0.055 0.000 0.782 178 W N -0.073 121.265 121.300 0.063 0.000 2.359 178 W HA -0.163 4.497 4.660 0.000 0.000 0.275 178 W C 1.878 178.436 176.519 0.065 0.000 1.217 178 W CA 0.860 58.239 57.345 0.056 0.000 1.196 178 W CB -1.791 27.691 29.460 0.037 0.000 1.129 178 W HN 0.096 nan 8.180 nan 0.000 0.566 179 Q N 0.133 119.683 119.800 -0.417 0.000 1.965 179 Q HA -0.251 4.089 4.340 0.000 0.000 0.200 179 Q C 2.242 178.233 176.000 -0.014 0.000 0.981 179 Q CA 1.870 57.564 55.803 -0.180 0.000 0.834 179 Q CB -1.072 27.492 28.738 -0.291 0.000 0.900 179 Q HN 0.395 nan 8.270 nan 0.000 0.426 180 Y N 1.320 121.535 120.300 -0.142 0.000 2.193 180 Y HA -0.218 4.332 4.550 0.000 0.000 0.285 180 Y C 2.190 178.086 175.900 -0.006 0.000 1.166 180 Y CA 1.683 59.745 58.100 -0.064 0.000 1.181 180 Y CB -0.757 37.656 38.460 -0.079 0.000 0.976 180 Y HN 0.138 nan 8.280 nan 0.000 0.520 181 G N -0.608 108.221 108.800 0.048 0.000 2.418 181 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 181 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 181 G C 1.578 176.484 174.900 0.010 0.000 1.158 181 G CA 0.915 46.031 45.100 0.025 0.000 0.771 181 G HN 0.491 nan 8.290 nan 0.000 0.545 182 E N -0.413 119.822 120.200 0.058 0.000 2.268 182 E HA -0.062 4.289 4.350 0.000 0.000 0.195 182 E C 2.567 179.198 176.600 0.051 0.000 0.995 182 E CA 0.251 56.698 56.400 0.078 0.000 0.836 182 E CB 0.079 29.848 29.700 0.116 0.000 0.763 182 E HN 0.237 nan 8.360 nan 0.000 0.491 183 R N 0.595 121.077 120.500 -0.029 0.000 2.062 183 R HA -0.084 4.256 4.340 0.000 0.000 0.229 183 R C 2.036 178.313 176.300 -0.039 0.000 1.128 183 R CA 1.038 57.108 56.100 -0.051 0.000 0.960 183 R CB -0.256 29.961 30.300 -0.137 0.000 0.855 183 R HN 0.101 nan 8.270 nan 0.000 0.432 184 I N 1.249 121.723 120.570 -0.160 0.000 2.142 184 I HA -0.261 3.909 4.170 0.000 0.000 0.240 184 I C 2.241 178.348 176.117 -0.017 0.000 1.078 184 I CA 1.578 62.804 61.300 -0.123 0.000 1.343 184 I CB -1.174 36.719 38.000 -0.179 0.000 1.046 184 I HN 0.298 nan 8.210 nan 0.000 0.405 185 K N 0.244 120.648 120.400 0.007 0.000 2.103 185 K HA -0.273 4.047 4.320 0.000 0.000 0.207 185 K C 2.471 179.102 176.600 0.053 0.000 1.048 185 K CA 1.609 57.914 56.287 0.031 0.000 0.930 185 K CB -0.451 32.077 32.500 0.047 0.000 0.716 185 K HN 0.245 nan 8.250 nan 0.000 0.444 186 Y N 1.467 121.754 120.300 -0.021 0.000 2.128 186 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 186 Y C 0.685 176.575 175.900 -0.017 0.000 1.154 186 Y CA 1.148 59.241 58.100 -0.011 0.000 1.149 186 Y CB -0.092 38.364 38.460 -0.006 0.000 0.976 186 Y HN -0.038 nan 8.280 nan 0.000 0.505 190 N N 0.192 118.707 118.700 -0.309 0.000 2.168 190 N HA 0.100 4.841 4.740 0.000 0.000 0.216 190 N C 0.105 175.500 175.510 -0.192 0.000 1.259 190 N CA 0.217 53.067 53.050 -0.333 0.000 0.902 190 N CB 2.449 40.521 38.487 -0.692 0.000 1.079 190 N HN -0.073 nan 8.380 nan 0.000 0.507 191 V N 1.921 121.749 119.914 -0.142 0.000 2.488 191 V HA 0.095 4.215 4.120 0.000 0.000 0.277 191 V C 1.184 177.234 176.094 -0.073 0.000 1.046 191 V CA 0.166 62.414 62.300 -0.087 0.000 0.986 191 V CB 1.550 33.335 31.823 -0.063 0.000 0.989 191 V HN 0.135 nan 8.190 nan 0.000 0.475 192 S N 3.639 119.304 115.700 -0.060 0.000 2.603 192 S HA -0.027 4.443 4.470 0.000 0.000 0.229 192 S C 1.064 175.640 174.600 -0.041 0.000 0.972 192 S CA 0.682 58.853 58.200 -0.048 0.000 0.935 192 S CB -0.348 62.828 63.200 -0.040 0.000 0.769 192 S HN 0.983 nan 8.310 nan 0.000 0.536 193 N N 0.131 118.806 118.700 -0.042 0.000 2.110 193 N HA 0.003 4.743 4.740 0.000 0.000 0.230 193 N C 0.922 176.412 175.510 -0.032 0.000 1.353 193 N CA -0.237 52.792 53.050 -0.035 0.000 0.807 193 N CB -0.686 37.779 38.487 -0.036 0.000 1.244 193 N HN 0.320 nan 8.380 nan 0.000 0.504 194 I N -0.725 119.825 120.570 -0.033 0.000 2.761 194 I HA -0.188 3.982 4.170 0.000 0.000 0.266 194 I C 0.759 176.866 176.117 -0.017 0.000 1.239 194 I CA 1.055 62.340 61.300 -0.025 0.000 1.451 194 I CB -0.917 37.068 38.000 -0.025 0.000 1.096 194 I HN -0.045 nan 8.210 nan 0.000 0.465 195 D N 3.077 123.466 120.400 -0.018 0.000 2.117 195 D HA -0.204 4.436 4.640 0.000 0.000 0.197 195 D C 1.567 177.860 176.300 -0.012 0.000 0.987 195 D CA 1.702 55.695 54.000 -0.012 0.000 0.829 195 D CB -0.163 40.629 40.800 -0.013 0.000 0.961 195 D HN 0.674 nan 8.370 nan 0.000 0.460 196 K N 0.603 120.992 120.400 -0.018 0.000 2.745 196 K HA 0.492 4.812 4.320 0.000 0.000 0.223 196 K C -0.157 176.428 176.600 -0.025 0.000 1.057 196 K CA -0.300 55.975 56.287 -0.021 0.000 1.217 196 K CB 0.530 33.015 32.500 -0.024 0.000 0.993 196 K HN -0.006 nan 8.250 nan 0.000 0.478 197 A N 0.890 123.697 122.820 -0.021 0.000 2.594 197 A HA 0.456 4.776 4.320 0.000 0.000 0.296 197 A C -1.414 176.163 177.584 -0.012 0.000 1.056 197 A CA -0.954 51.069 52.037 -0.024 0.000 0.693 197 A CB 0.858 19.844 19.000 -0.024 0.000 1.278 197 A HN 0.294 nan 8.150 nan 0.000 0.408 198 I N 2.233 122.793 120.570 -0.017 0.000 2.315 198 I HA 0.284 4.454 4.170 0.000 0.000 0.291 198 I C -0.193 175.934 176.117 0.017 0.000 1.006 198 I CA -0.314 60.989 61.300 0.006 0.000 1.265 198 I CB 1.124 39.117 38.000 -0.011 0.000 1.387 198 I HN 0.519 nan 8.210 nan 0.000 0.475 199 L N 5.230 126.472 121.223 0.033 0.000 2.371 199 L HA 0.326 4.667 4.340 0.000 0.000 0.272 199 L C 0.349 177.257 176.870 0.063 0.000 1.124 199 L CA 0.109 54.974 54.840 0.042 0.000 0.816 199 L CB 1.547 43.624 42.059 0.030 0.000 1.129 199 L HN 0.578 nan 8.230 nan 0.000 0.448 200 S N 1.943 117.691 115.700 0.080 0.000 2.513 200 S HA 0.762 5.232 4.470 0.000 0.000 0.299 200 S C -0.306 174.392 174.600 0.163 0.000 1.087 200 S CA -0.566 57.699 58.200 0.110 0.000 1.012 200 S CB 1.684 64.934 63.200 0.084 0.000 1.044 200 S HN 0.675 nan 8.310 nan 0.000 0.485 201 A N 2.245 125.183 122.820 0.196 0.000 2.271 201 A HA 0.726 5.046 4.320 0.000 0.000 0.288 201 A C -0.594 177.159 177.584 0.282 0.000 1.094 201 A CA -0.108 52.106 52.037 0.295 0.000 0.828 201 A CB 0.338 19.517 19.000 0.297 0.000 1.091 201 A HN 1.089 nan 8.150 nan 0.000 0.493 202 H N -0.952 118.169 119.070 0.084 0.000 3.402 202 H HA 0.332 4.888 4.556 0.000 0.000 0.377 202 H C -1.771 173.387 175.328 -0.283 0.000 1.563 202 H CA -0.900 55.090 56.048 -0.096 0.000 1.661 202 H CB -0.105 29.627 29.762 -0.051 0.000 2.223 202 H HN 0.665 nan 8.280 nan 0.000 0.569 203 C N 5.184 124.157 119.300 -0.546 0.000 2.345 203 C HA 0.497 4.957 4.460 0.000 0.000 0.323 203 C C 0.296 174.921 174.990 -0.609 0.000 1.276 203 C CA -0.890 57.745 59.018 -0.638 0.000 1.543 203 C CB 0.128 27.535 27.740 -0.554 0.000 2.211 203 C HN 0.741 nan 8.230 nan 0.000 0.493 204 H N 1.661 120.503 119.070 -0.379 0.000 2.551 204 H HA 0.135 4.691 4.556 0.000 0.000 0.358 204 H C 0.311 175.505 175.328 -0.225 0.000 1.151 204 H CA 0.224 56.110 56.048 -0.271 0.000 1.374 204 H CB 0.878 30.507 29.762 -0.223 0.000 1.473 204 H HN 0.608 nan 8.280 nan 0.000 0.574 205 N N 1.021 119.687 118.700 -0.057 0.000 2.327 205 N HA -0.020 4.720 4.740 0.000 0.000 0.231 205 N C 0.221 175.650 175.510 -0.135 0.000 1.130 205 N CA -0.083 52.903 53.050 -0.108 0.000 0.845 205 N CB -0.059 38.375 38.487 -0.087 0.000 1.073 205 N HN 0.479 nan 8.380 nan 0.000 0.496 206 D N -0.412 119.887 120.400 -0.168 0.000 2.158 206 D HA -0.162 4.478 4.640 0.000 0.000 0.197 206 D C 0.900 176.989 176.300 -0.352 0.000 0.995 206 D CA 0.978 54.821 54.000 -0.262 0.000 0.846 206 D CB 0.218 40.794 40.800 -0.373 0.000 0.941 206 D HN 0.192 nan 8.370 nan 0.000 0.456 207 L N -0.951 120.048 121.223 -0.374 0.000 2.667 207 L HA 0.353 4.693 4.340 0.000 0.000 0.232 207 L C 1.302 178.063 176.870 -0.181 0.000 1.138 207 L CA 0.374 55.031 54.840 -0.306 0.000 0.921 207 L CB -0.157 41.699 42.059 -0.337 0.000 1.180 207 L HN 0.189 nan 8.230 nan 0.000 0.487 208 G N 0.282 108.988 108.800 -0.157 0.000 2.198 208 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 208 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 208 G C 0.594 175.433 174.900 -0.102 0.000 1.025 208 G CA 0.604 45.638 45.100 -0.109 0.000 0.769 208 G HN 0.363 nan 8.290 nan 0.000 0.507 209 L N -0.929 120.215 121.223 -0.130 0.000 3.202 209 L HA 0.482 4.822 4.340 0.000 0.000 0.278 209 L C 2.251 179.038 176.870 -0.138 0.000 1.268 209 L CA 0.289 55.057 54.840 -0.119 0.000 1.034 209 L CB 0.116 42.094 42.059 -0.133 0.000 1.407 209 L HN 0.260 nan 8.230 nan 0.000 0.581 210 A N 0.164 122.900 122.820 -0.141 0.000 1.873 210 A HA -0.129 4.191 4.320 0.000 0.000 0.215 210 A C 2.273 179.786 177.584 -0.120 0.000 1.186 210 A CA 2.293 54.232 52.037 -0.163 0.000 0.616 210 A CB -0.458 18.447 19.000 -0.158 0.000 0.823 210 A HN 0.328 nan 8.150 nan 0.000 0.442 211 T N 0.415 114.922 114.554 -0.079 0.000 2.708 211 T HA -0.045 4.305 4.350 0.000 0.000 0.266 211 T C 2.229 176.908 174.700 -0.034 0.000 1.037 211 T CA 1.701 63.774 62.100 -0.046 0.000 1.146 211 T CB -0.506 68.345 68.868 -0.030 0.000 0.865 211 T HN 0.590 nan 8.240 nan 0.000 0.435 212 A N 1.675 124.473 122.820 -0.038 0.000 1.978 212 A HA -0.161 4.159 4.320 0.000 0.000 0.220 212 A C 2.124 179.702 177.584 -0.009 0.000 1.170 212 A CA 1.870 53.896 52.037 -0.018 0.000 0.636 212 A CB -0.813 18.178 19.000 -0.014 0.000 0.810 212 A HN 0.630 nan 8.150 nan 0.000 0.448 213 N N -0.550 118.117 118.700 -0.055 0.000 2.207 213 N HA -0.076 4.664 4.740 0.000 0.000 0.182 213 N C 1.905 177.444 175.510 0.047 0.000 1.020 213 N CA 1.103 54.120 53.050 -0.055 0.000 0.858 213 N CB -0.058 38.274 38.487 -0.258 0.000 0.991 213 N HN 0.402 nan 8.380 nan 0.000 0.427 214 S N 1.179 116.877 115.700 -0.004 0.000 2.368 214 S HA -0.042 4.428 4.470 0.000 0.000 0.225 214 S C 1.971 176.630 174.600 0.097 0.000 1.030 214 S CA 0.840 59.081 58.200 0.068 0.000 0.999 214 S CB -0.278 62.933 63.200 0.019 0.000 0.844 214 S HN 0.239 nan 8.310 nan 0.000 0.459 215 L N 1.161 122.418 121.223 0.058 0.000 2.131 215 L HA -0.120 4.220 4.340 0.000 0.000 0.210 215 L C 2.764 179.677 176.870 0.071 0.000 1.092 215 L CA 1.100 55.971 54.840 0.051 0.000 0.759 215 L CB -0.756 41.315 42.059 0.020 0.000 0.903 215 L HN 0.312 nan 8.230 nan 0.000 0.435 216 A N 0.283 123.163 122.820 0.100 0.000 1.902 216 A HA -0.133 4.187 4.320 0.000 0.000 0.217 216 A C 2.565 180.218 177.584 0.115 0.000 1.181 216 A CA 1.678 53.787 52.037 0.121 0.000 0.623 216 A CB -0.661 18.433 19.000 0.157 0.000 0.818 216 A HN 0.381 nan 8.150 nan 0.000 0.443 217 A N -0.295 122.624 122.820 0.165 0.000 1.969 217 A HA 0.006 4.326 4.320 0.000 0.000 0.218 217 A C 2.137 179.758 177.584 0.062 0.000 1.169 217 A CA 1.400 53.487 52.037 0.083 0.000 0.635 217 A CB -0.536 18.580 19.000 0.192 0.000 0.810 217 A HN 0.479 nan 8.150 nan 0.000 0.445 218 L N -1.094 120.177 121.223 0.079 0.000 2.056 218 L HA -0.166 4.174 4.340 0.000 0.000 0.207 218 L C 2.683 179.581 176.870 0.045 0.000 1.078 218 L CA 1.050 55.926 54.840 0.060 0.000 0.749 218 L CB -0.580 41.513 42.059 0.058 0.000 0.901 218 L HN 0.405 nan 8.230 nan 0.000 0.433 219 Q N 0.020 119.847 119.800 0.046 0.000 2.437 219 Q HA -0.097 4.243 4.340 0.000 0.000 0.210 219 Q C 1.277 177.298 176.000 0.035 0.000 0.972 219 Q CA 0.799 56.626 55.803 0.039 0.000 0.903 219 Q CB 0.036 28.800 28.738 0.043 0.000 0.967 219 Q HN 0.580 nan 8.270 nan 0.000 0.486 220 N N -1.666 117.053 118.700 0.032 0.000 2.254 220 N HA 0.057 4.797 4.740 0.000 0.000 0.190 220 N C 0.931 176.449 175.510 0.013 0.000 1.107 220 N CA 0.874 53.937 53.050 0.021 0.000 0.869 220 N CB 1.708 40.201 38.487 0.011 0.000 0.983 220 N HN 0.318 nan 8.380 nan 0.000 0.487 221 G N 0.196 109.007 108.800 0.019 0.000 2.738 221 G HA2 -0.110 3.850 3.960 0.000 0.000 0.195 221 G HA3 -0.110 3.850 3.960 0.000 0.000 0.195 221 G C 0.170 175.087 174.900 0.029 0.000 1.001 221 G CA -0.027 45.084 45.100 0.019 0.000 0.759 221 G HN 0.436 nan 8.290 nan 0.000 0.494 222 A N 0.393 123.231 122.820 0.031 0.000 2.498 222 A HA 0.653 4.974 4.320 0.000 0.000 0.239 222 A C 1.095 178.722 177.584 0.072 0.000 1.068 222 A CA 0.945 53.013 52.037 0.050 0.000 0.766 222 A CB 0.137 19.172 19.000 0.060 0.000 1.003 222 A HN 0.478 nan 8.150 nan 0.000 0.497 223 R N -0.049 120.509 120.500 0.096 0.000 2.535 223 R HA 0.186 4.527 4.340 0.000 0.000 0.323 223 R C 0.157 176.572 176.300 0.193 0.000 0.979 223 R CA 0.045 56.224 56.100 0.133 0.000 1.120 223 R CB 0.592 30.988 30.300 0.159 0.000 1.306 223 R HN 0.851 nan 8.270 nan 0.000 0.540 224 Q N 0.840 120.737 119.800 0.161 0.000 2.359 224 Q HA 0.458 4.798 4.340 0.000 0.000 0.274 224 Q C -1.653 174.440 176.000 0.154 0.000 1.074 224 Q CA -0.741 55.172 55.803 0.183 0.000 0.810 224 Q CB 2.633 31.464 28.738 0.154 0.000 1.342 224 Q HN -0.067 nan 8.270 nan 0.000 0.427 225 V N 2.642 122.650 119.914 0.156 0.000 2.531 225 V HA 0.386 4.506 4.120 0.000 0.000 0.301 225 V C -0.709 175.474 176.094 0.149 0.000 1.034 225 V CA -0.752 61.629 62.300 0.135 0.000 0.865 225 V CB 1.685 33.562 31.823 0.091 0.000 0.995 225 V HN 0.812 nan 8.190 nan 0.000 0.424 226 E N 3.302 123.593 120.200 0.151 0.000 2.197 226 E HA 0.665 5.015 4.350 0.000 0.000 0.281 226 E C -0.720 175.894 176.600 0.025 0.000 0.995 226 E CA -0.296 56.169 56.400 0.109 0.000 0.808 226 E CB 1.355 31.136 29.700 0.134 0.000 1.093 226 E HN 0.985 nan 8.360 nan 0.000 0.394 227 C N 0.879 120.130 119.300 -0.082 0.000 3.284 227 C HA 0.827 5.287 4.460 0.000 0.000 0.348 227 C C -0.481 174.433 174.990 -0.128 0.000 1.448 227 C CA -0.605 58.368 59.018 -0.076 0.000 1.223 227 C CB 0.991 28.703 27.740 -0.045 0.000 1.588 227 C HN 0.803 nan 8.230 nan 0.000 0.451 228 T N -1.998 112.501 114.554 -0.092 0.000 2.868 228 T HA 0.663 5.013 4.350 0.000 0.000 0.306 228 T C -0.725 173.934 174.700 -0.068 0.000 1.224 228 T CA -0.561 61.483 62.100 -0.093 0.000 1.012 228 T CB 0.932 69.753 68.868 -0.079 0.000 1.221 228 T HN 0.862 nan 8.240 nan 0.000 0.499 229 I N 2.526 123.058 120.570 -0.064 0.000 2.710 229 I HA 0.076 4.246 4.170 0.000 0.000 0.286 229 I C 0.950 177.035 176.117 -0.054 0.000 1.181 229 I CA 0.414 61.681 61.300 -0.055 0.000 1.430 229 I CB -0.147 37.822 38.000 -0.051 0.000 1.367 229 I HN 0.948 nan 8.210 nan 0.000 0.577 230 N N 4.074 122.742 118.700 -0.054 0.000 2.713 230 N HA -0.231 4.509 4.740 0.000 0.000 0.251 230 N C 0.999 176.481 175.510 -0.047 0.000 1.117 230 N CA 0.280 53.297 53.050 -0.054 0.000 0.770 230 N CB -1.097 37.353 38.487 -0.061 0.000 1.137 230 N HN 1.113 nan 8.380 nan 0.000 0.566 231 G N 0.191 108.964 108.800 -0.046 0.000 2.212 231 G HA2 -0.360 3.600 3.960 0.000 0.000 0.267 231 G HA3 -0.360 3.600 3.960 0.000 0.000 0.267 231 G C 0.398 175.277 174.900 -0.035 0.000 1.002 231 G CA 0.509 45.583 45.100 -0.044 0.000 0.729 231 G HN 0.623 nan 8.290 nan 0.000 0.517 232 I N 0.685 121.233 120.570 -0.036 0.000 2.993 232 I HA 0.416 4.586 4.170 0.000 0.000 0.301 232 I C 0.978 177.085 176.117 -0.016 0.000 1.229 232 I CA 1.868 63.151 61.300 -0.028 0.000 1.435 232 I CB 0.534 38.515 38.000 -0.031 0.000 1.328 232 I HN 1.111 nan 8.210 nan 0.000 0.584 233 G N 5.088 113.884 108.800 -0.007 0.000 2.313 233 G HA2 0.192 4.152 3.960 0.000 0.000 0.296 233 G HA3 0.192 4.152 3.960 0.000 0.000 0.296 233 G C -1.426 173.477 174.900 0.006 0.000 1.356 233 G CA -0.765 44.341 45.100 0.009 0.000 0.833 233 G HN 0.783 nan 8.290 nan 0.000 0.552 234 E N -0.059 120.147 120.200 0.010 0.000 2.383 234 E HA 0.507 4.857 4.350 0.000 0.000 0.264 234 E C 1.228 177.811 176.600 -0.028 0.000 1.050 234 E CA 0.291 56.684 56.400 -0.010 0.000 0.896 234 E CB 0.795 30.485 29.700 -0.017 0.000 0.982 234 E HN 0.794 nan 8.360 nan 0.000 0.424 235 R N 1.650 122.132 120.500 -0.031 0.000 3.951 235 R HA -0.351 3.989 4.340 0.000 0.000 0.335 235 R C 0.309 176.592 176.300 -0.029 0.000 0.258 235 R CA 1.865 57.944 56.100 -0.036 0.000 1.115 235 R CB -1.771 28.492 30.300 -0.063 0.000 0.967 235 R HN 0.598 nan 8.270 nan 0.000 0.574 236 A N 1.353 124.152 122.820 -0.035 0.000 2.460 236 A HA 0.494 4.814 4.320 0.000 0.000 0.258 236 A C 0.724 178.295 177.584 -0.021 0.000 1.300 236 A CA 1.201 53.218 52.037 -0.033 0.000 0.913 236 A CB 0.075 19.044 19.000 -0.052 0.000 1.031 236 A HN 1.551 nan 8.150 nan 0.000 0.512 237 G N 0.052 108.852 108.800 0.000 0.000 2.846 237 G HA2 -0.200 3.760 3.960 0.000 0.000 0.660 237 G HA3 -0.200 3.760 3.960 0.000 0.000 0.660 237 G C -0.310 174.621 174.900 0.051 0.000 1.464 237 G CA -0.098 45.013 45.100 0.019 0.000 0.891 237 G HN 0.632 nan 8.290 nan 0.000 0.552 238 N N -0.976 117.740 118.700 0.026 0.000 2.562 238 N HA 0.624 5.364 4.740 0.000 0.000 0.299 238 N C 0.578 176.033 175.510 -0.091 0.000 1.344 238 N CA 0.144 53.164 53.050 -0.051 0.000 0.914 238 N CB 0.162 38.631 38.487 -0.031 0.000 1.101 238 N HN 0.721 nan 8.380 nan 0.000 0.527 239 T N 0.444 114.931 114.554 -0.112 0.000 2.869 239 T HA 0.452 4.802 4.350 0.000 0.000 0.295 239 T C -0.138 174.526 174.700 -0.060 0.000 0.987 239 T CA -0.531 61.515 62.100 -0.090 0.000 1.109 239 T CB 0.660 69.479 68.868 -0.081 0.000 0.932 239 T HN 0.505 nan 8.240 nan 0.000 0.518 240 A N 3.723 126.513 122.820 -0.051 0.000 2.437 240 A HA 0.345 4.665 4.320 0.000 0.000 0.303 240 A C 1.482 179.047 177.584 -0.031 0.000 1.324 240 A CA -0.594 51.418 52.037 -0.041 0.000 0.983 240 A CB -0.385 18.593 19.000 -0.037 0.000 1.142 240 A HN 0.894 nan 8.150 nan 0.000 0.541 241 L N 3.100 124.301 121.223 -0.036 0.000 2.010 241 L HA -0.268 4.072 4.340 0.000 0.000 0.219 241 L C 2.489 179.350 176.870 -0.015 0.000 1.077 241 L CA 3.014 57.837 54.840 -0.029 0.000 0.773 241 L CB -0.569 41.465 42.059 -0.043 0.000 0.892 241 L HN 0.804 nan 8.230 nan 0.000 0.436 242 E N -0.283 119.907 120.200 -0.016 0.000 2.097 242 E HA -0.293 4.058 4.350 0.000 0.000 0.196 242 E C 1.930 178.541 176.600 0.019 0.000 1.000 242 E CA 2.051 58.451 56.400 0.001 0.000 0.804 242 E CB -0.736 28.960 29.700 -0.005 0.000 0.740 242 E HN 0.766 nan 8.360 nan 0.000 0.454 243 E N 0.815 121.019 120.200 0.007 0.000 2.015 243 E HA -0.103 4.247 4.350 0.000 0.000 0.191 243 E C 2.432 179.048 176.600 0.026 0.000 0.991 243 E CA 1.351 57.760 56.400 0.014 0.000 0.802 243 E CB -0.023 29.675 29.700 -0.003 0.000 0.759 243 E HN 0.075 nan 8.360 nan 0.000 0.447 244 V N 1.502 121.426 119.914 0.017 0.000 2.252 244 V HA -0.192 3.928 4.120 0.000 0.000 0.249 244 V C 1.683 177.808 176.094 0.051 0.000 1.056 244 V CA 1.012 63.327 62.300 0.026 0.000 1.022 244 V CB -0.550 31.284 31.823 0.018 0.000 0.641 244 V HN 0.039 nan 8.190 nan 0.000 0.445 250 C N 0.852 120.123 119.300 -0.049 0.000 2.425 250 C HA -0.021 4.439 4.460 0.000 0.000 0.277 250 C C 1.329 176.172 174.990 -0.246 0.000 1.280 250 C CA 1.445 60.387 59.018 -0.128 0.000 1.744 250 C CB -1.041 26.646 27.740 -0.088 0.000 1.989 250 C HN 0.391 nan 8.230 nan 0.000 0.491 251 H N -0.092 118.963 119.070 -0.026 0.000 2.524 251 H HA 0.160 4.717 4.556 0.000 0.000 0.297 251 H C 1.439 176.758 175.328 -0.016 0.000 1.115 251 H CA -0.065 55.973 56.048 -0.016 0.000 1.027 251 H CB -0.164 29.596 29.762 -0.004 0.000 1.591 251 H HN 0.417 nan 8.280 nan 0.000 0.543 252 K N 0.679 121.098 120.400 0.032 0.000 2.020 252 K HA -0.268 4.052 4.320 0.000 0.000 0.212 252 K C 1.938 178.551 176.600 0.021 0.000 1.050 252 K CA 1.841 58.137 56.287 0.016 0.000 0.929 252 K CB 0.144 32.632 32.500 -0.020 0.000 0.714 252 K HN 0.459 nan 8.250 nan 0.000 0.443 253 E N 0.391 120.595 120.200 0.006 0.000 2.070 253 E HA -0.224 4.127 4.350 0.000 0.000 0.197 253 E C 1.650 178.267 176.600 0.029 0.000 1.004 253 E CA 2.030 58.435 56.400 0.009 0.000 0.805 253 E CB 0.046 29.743 29.700 -0.005 0.000 0.744 253 E HN 0.300 nan 8.360 nan 0.000 0.451 254 T N 1.224 115.813 114.554 0.059 0.000 2.668 254 T HA -0.089 4.261 4.350 0.000 0.000 0.258 254 T C 2.013 176.744 174.700 0.052 0.000 1.051 254 T CA 1.302 63.443 62.100 0.067 0.000 1.155 254 T CB -0.343 68.594 68.868 0.114 0.000 0.864 254 T HN 0.107 nan 8.240 nan 0.000 0.413 255 L N 0.619 121.881 121.223 0.064 0.000 1.976 255 L HA 0.114 4.454 4.340 0.000 0.000 0.209 255 L C 1.942 178.830 176.870 0.031 0.000 1.071 255 L CA 1.360 56.227 54.840 0.044 0.000 0.746 255 L CB -0.895 41.195 42.059 0.052 0.000 0.890 255 L HN 0.626 nan 8.230 nan 0.000 0.432 256 G N 0.182 108.998 108.800 0.027 0.000 2.255 256 G HA2 -0.197 3.763 3.960 0.000 0.000 0.239 256 G HA3 -0.197 3.763 3.960 0.000 0.000 0.239 256 G C -0.390 174.515 174.900 0.008 0.000 1.083 256 G CA -0.223 44.886 45.100 0.015 0.000 0.826 256 G HN 0.180 nan 8.290 nan 0.000 0.493 257 L N -1.167 120.061 121.223 0.008 0.000 2.370 257 L HA 0.828 5.168 4.340 0.000 0.000 0.266 257 L C 0.059 176.921 176.870 -0.012 0.000 1.002 257 L CA -1.105 53.733 54.840 -0.005 0.000 0.818 257 L CB 2.097 44.159 42.059 0.005 0.000 1.325 257 L HN 0.147 nan 8.230 nan 0.000 0.418 258 E N -0.241 119.933 120.200 -0.043 0.000 2.256 258 E HA 0.400 4.750 4.350 0.000 0.000 0.267 258 E C -0.268 176.276 176.600 -0.094 0.000 0.892 258 E CA -0.373 55.999 56.400 -0.046 0.000 0.775 258 E CB 2.438 32.103 29.700 -0.058 0.000 1.207 258 E HN 0.756 nan 8.360 nan 0.000 0.420 259 T N -1.444 113.083 114.554 -0.047 0.000 3.003 259 T HA 0.257 4.607 4.350 0.000 0.000 0.261 259 T C 1.433 176.069 174.700 -0.107 0.000 1.003 259 T CA 0.309 62.356 62.100 -0.089 0.000 0.917 259 T CB 0.444 69.298 68.868 -0.023 0.000 1.084 259 T HN 0.738 nan 8.240 nan 0.000 0.522 260 G N 1.937 110.692 108.800 -0.075 0.000 2.228 260 G HA2 -0.245 3.715 3.960 0.000 0.000 0.270 260 G HA3 -0.245 3.715 3.960 0.000 0.000 0.270 260 G C 0.197 175.057 174.900 -0.068 0.000 0.976 260 G CA 0.361 45.425 45.100 -0.059 0.000 0.636 260 G HN 0.579 nan 8.290 nan 0.000 0.542 261 I N 0.954 121.448 120.570 -0.128 0.000 2.696 261 I HA 0.080 4.250 4.170 0.000 0.000 0.284 261 I C 0.904 176.859 176.117 -0.270 0.000 1.129 261 I CA -0.181 60.979 61.300 -0.235 0.000 1.410 261 I CB 0.916 38.675 38.000 -0.402 0.000 1.399 261 I HN 0.315 nan 8.210 nan 0.000 0.579 262 N N 5.045 123.627 118.700 -0.196 0.000 2.949 262 N HA 0.085 4.825 4.740 0.000 0.000 0.243 262 N C 1.185 176.629 175.510 -0.110 0.000 1.113 262 N CA -0.391 52.599 53.050 -0.099 0.000 0.980 262 N CB 0.208 38.671 38.487 -0.041 0.000 1.256 262 N HN 0.434 nan 8.380 nan 0.000 0.508 263 H N 1.645 120.714 119.070 -0.000 0.000 2.407 263 H HA -0.243 4.313 4.556 0.000 0.000 0.293 263 H C 1.251 176.582 175.328 0.005 0.000 1.122 263 H CA 1.623 57.672 56.048 0.002 0.000 1.232 263 H CB 0.323 30.084 29.762 -0.001 0.000 1.361 263 H HN 0.589 nan 8.280 nan 0.000 0.498 264 K N 1.082 121.544 120.400 0.103 0.000 1.991 264 K HA -0.117 4.204 4.320 0.000 0.000 0.212 264 K C 1.985 178.607 176.600 0.037 0.000 1.049 264 K CA 1.226 57.550 56.287 0.061 0.000 0.932 264 K CB -0.107 32.419 32.500 0.042 0.000 0.717 264 K HN 0.228 nan 8.250 nan 0.000 0.441 265 K N 1.117 121.529 120.400 0.019 0.000 2.616 265 K HA -0.070 4.250 4.320 0.000 0.000 0.192 265 K C 1.660 178.267 176.600 0.012 0.000 1.031 265 K CA 0.066 56.360 56.287 0.011 0.000 1.004 265 K CB -0.055 32.445 32.500 0.000 0.000 0.810 265 K HN 0.041 nan 8.250 nan 0.000 0.497 266 L N 0.711 121.943 121.223 0.016 0.000 1.994 266 L HA -0.164 4.176 4.340 0.000 0.000 0.208 266 L C 2.094 178.993 176.870 0.047 0.000 1.071 266 L CA 1.492 56.341 54.840 0.015 0.000 0.745 266 L CB -0.706 41.369 42.059 0.026 0.000 0.892 266 L HN 0.071 nan 8.230 nan 0.000 0.431 267 V N 1.312 121.271 119.914 0.074 0.000 2.244 267 V HA -0.094 4.026 4.120 0.000 0.000 0.244 267 V C -0.284 175.940 176.094 0.218 0.000 1.042 267 V CA 1.923 64.308 62.300 0.142 0.000 1.006 267 V CB -1.667 30.235 31.823 0.132 0.000 0.641 267 V HN 0.453 nan 8.190 nan 0.000 0.446 268 P HA -0.161 nan 4.420 nan 0.000 0.215 268 P C 1.996 179.354 177.300 0.098 0.000 1.153 268 P CA 1.999 65.145 63.100 0.076 0.000 0.853 268 P CB -0.185 31.519 31.700 0.006 0.000 0.788 269 I N -0.190 120.416 120.570 0.060 0.000 2.361 269 I HA -0.185 3.985 4.170 0.000 0.000 0.251 269 I C 2.793 178.934 176.117 0.040 0.000 1.133 269 I CA 1.389 62.712 61.300 0.038 0.000 1.413 269 I CB -0.599 37.409 38.000 0.013 0.000 1.073 269 I HN 0.063 nan 8.210 nan 0.000 0.424 270 S N -0.031 115.699 115.700 0.049 0.000 2.371 270 S HA -0.215 4.255 4.470 0.000 0.000 0.224 270 S C 1.983 176.578 174.600 -0.009 0.000 1.029 270 S CA 1.326 59.530 58.200 0.005 0.000 0.978 270 S CB -0.271 62.923 63.200 -0.009 0.000 0.833 270 S HN 0.463 nan 8.310 nan 0.000 0.466 271 H N 0.329 119.394 119.070 -0.008 0.000 2.387 271 H HA 0.007 4.563 4.556 0.000 0.000 0.299 271 H C 1.875 177.199 175.328 -0.007 0.000 1.090 271 H CA 1.594 57.638 56.048 -0.006 0.000 1.332 271 H CB -0.242 29.518 29.762 -0.004 0.000 1.386 271 H HN 0.267 nan 8.280 nan 0.000 0.516 272 L N -0.044 121.248 121.223 0.114 0.000 1.976 272 L HA -0.146 4.194 4.340 0.000 0.000 0.209 272 L C 2.160 179.046 176.870 0.026 0.000 1.071 272 L CA 1.376 56.251 54.840 0.058 0.000 0.746 272 L CB -0.818 41.265 42.059 0.040 0.000 0.890 272 L HN 0.115 nan 8.230 nan 0.000 0.432 273 V N 0.041 119.962 119.914 0.011 0.000 2.295 273 V HA -0.277 3.843 4.120 0.000 0.000 0.246 273 V C 2.759 178.845 176.094 -0.015 0.000 1.049 273 V CA 1.865 64.161 62.300 -0.006 0.000 1.024 273 V CB -1.153 30.660 31.823 -0.017 0.000 0.648 273 V HN 0.748 nan 8.190 nan 0.000 0.447 274 S N -1.047 114.635 115.700 -0.029 0.000 2.419 274 S HA -0.225 4.245 4.470 0.000 0.000 0.233 274 S C 1.944 176.529 174.600 -0.025 0.000 1.016 274 S CA 1.939 60.113 58.200 -0.043 0.000 0.974 274 S CB -0.558 62.589 63.200 -0.089 0.000 0.786 274 S HN 0.579 nan 8.310 nan 0.000 0.492 275 T N 0.193 114.744 114.554 -0.005 0.000 3.051 275 T HA 0.330 4.680 4.350 0.000 0.000 0.255 275 T C 0.534 175.239 174.700 0.008 0.000 1.085 275 T CA -0.279 61.826 62.100 0.009 0.000 1.109 275 T CB -0.440 68.448 68.868 0.034 0.000 0.921 275 T HN 0.280 nan 8.240 nan 0.000 0.488 278 R N 0.000 120.497 120.500 -0.005 0.000 2.786 278 R HA 0.000 4.340 4.340 0.000 0.000 0.208 278 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 278 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535