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 1x0a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRWRADFLSA WAEALLRKAG ADEPSAKAVA WALVEADLRG VGSHGLLRLP DATA SEQUENCE VYVRRLEAGL VNPSPTLPLE ERGPVALLDG EHGFGPRVAL KAVEAAQSLA DATA SEQUENCE RRHGLGAVGV RRSTHFGMAG LYAEKLAREG FVAWVTTNAE PDVVPFGGRE DATA SEQUENCE KALGTNPLAF AAPAPQGILV ADLATSESAM GKVFLAREKG ERIPPSWGVD DATA SEQUENCE REGSPTDDPH RVYALRPLGG PKGYALALLV EVLSGVLTGA GVAHGIGRMY DATA SEQUENCE DEWDRPQDVG HFLLALDPGR FVGKEAFLER MGALWQALKA TPPAPGHEEV DATA SEQUENCE FLPGELEARR RERALAEGMA LPERVVAELK ALGERYGVPW RDDA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.109 176.300 -0.318 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.228 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.197 0.000 1.302 2 R N 1.847 122.103 120.500 -0.407 0.000 2.643 2 R HA 0.784 5.143 4.340 0.033 0.000 0.272 2 R C -1.342 174.618 176.300 -0.567 0.000 0.995 2 R CA -0.252 55.665 56.100 -0.304 0.000 1.032 2 R CB 1.690 31.907 30.300 -0.138 0.000 1.126 2 R HN 0.574 nan 8.270 nan 0.000 0.505 3 W N 0.294 121.599 121.300 0.008 0.000 2.864 3 W HA 0.461 5.144 4.660 0.038 0.000 0.343 3 W C -0.132 176.347 176.519 -0.066 0.000 1.109 3 W CA -0.943 56.394 57.345 -0.013 0.000 1.192 3 W CB 0.868 30.351 29.460 0.039 0.000 1.426 3 W HN 0.174 nan 8.180 nan 0.000 0.529 4 R N 1.967 122.521 120.500 0.088 0.000 2.343 4 R HA 0.265 4.625 4.340 0.033 0.000 0.326 4 R C 1.070 177.386 176.300 0.026 0.000 1.055 4 R CA 0.209 56.259 56.100 -0.083 0.000 0.961 4 R CB 0.596 30.631 30.300 -0.441 0.000 0.978 4 R HN 0.780 nan 8.270 nan 0.000 0.443 5 A N 4.004 126.845 122.820 0.035 0.000 1.940 5 A HA -0.245 4.095 4.320 0.033 0.000 0.219 5 A C 1.697 179.337 177.584 0.094 0.000 1.176 5 A CA 1.888 53.965 52.037 0.067 0.000 0.631 5 A CB -0.252 18.773 19.000 0.042 0.000 0.814 5 A HN 0.873 nan 8.150 nan 0.000 0.446 6 D N -0.902 119.551 120.400 0.089 0.000 2.144 6 D HA -0.183 4.477 4.640 0.033 0.000 0.199 6 D C 1.595 178.087 176.300 0.319 0.000 0.984 6 D CA 1.037 55.139 54.000 0.170 0.000 0.834 6 D CB -0.672 40.221 40.800 0.154 0.000 0.955 6 D HN 0.358 nan 8.370 nan 0.000 0.465 7 F N 1.021 120.979 119.950 0.014 0.000 2.146 7 F HA 0.101 4.649 4.527 0.034 0.000 0.298 7 F C 2.576 178.370 175.800 -0.010 0.000 1.096 7 F CA 0.158 58.151 58.000 -0.010 0.000 1.275 7 F CB -0.824 38.145 39.000 -0.051 0.000 1.008 7 F HN -0.055 nan 8.300 nan 0.000 0.480 8 L N -1.339 119.987 121.223 0.171 0.000 2.093 8 L HA -0.199 4.161 4.340 0.033 0.000 0.208 8 L C 2.634 179.634 176.870 0.217 0.000 1.085 8 L CA 1.401 56.304 54.840 0.105 0.000 0.755 8 L CB -0.838 41.247 42.059 0.043 0.000 0.904 8 L HN 0.137 nan 8.230 nan 0.000 0.435 9 S N -0.086 115.713 115.700 0.165 0.000 2.356 9 S HA -0.175 4.315 4.470 0.033 0.000 0.223 9 S C 2.140 176.811 174.600 0.119 0.000 1.032 9 S CA 1.309 59.589 58.200 0.134 0.000 1.005 9 S CB -0.044 63.228 63.200 0.120 0.000 0.867 9 S HN 0.438 nan 8.310 nan 0.000 0.449 10 A N 0.115 123.009 122.820 0.125 0.000 1.902 10 A HA -0.082 4.258 4.320 0.033 0.000 0.217 10 A C 1.881 179.505 177.584 0.067 0.000 1.181 10 A CA 1.554 53.634 52.037 0.072 0.000 0.623 10 A CB -1.258 17.767 19.000 0.042 0.000 0.818 10 A HN 0.859 nan 8.150 nan 0.000 0.443 11 W N 0.769 122.024 121.300 -0.075 0.000 2.354 11 W HA -0.121 4.562 4.660 0.038 0.000 0.315 11 W C 2.411 178.903 176.519 -0.045 0.000 1.206 11 W CA 2.240 59.530 57.345 -0.091 0.000 1.290 11 W CB -0.379 28.979 29.460 -0.170 0.000 1.152 11 W HN 0.335 nan 8.180 nan 0.000 0.489 12 A N 0.166 122.931 122.820 -0.092 0.000 1.908 12 A HA -0.287 4.053 4.320 0.033 0.000 0.218 12 A C 2.026 179.426 177.584 -0.306 0.000 1.181 12 A CA 2.073 53.905 52.037 -0.342 0.000 0.627 12 A CB -1.228 17.757 19.000 -0.026 0.000 0.818 12 A HN 0.551 nan 8.150 nan 0.000 0.445 13 E N -0.208 119.903 120.200 -0.148 0.000 2.058 13 E HA -0.161 4.209 4.350 0.033 0.000 0.194 13 E C 2.176 178.684 176.600 -0.154 0.000 0.997 13 E CA 1.133 57.466 56.400 -0.112 0.000 0.801 13 E CB -0.268 29.410 29.700 -0.037 0.000 0.746 13 E HN 0.539 nan 8.360 nan 0.000 0.450 14 A N 1.282 123.995 122.820 -0.178 0.000 1.902 14 A HA -0.167 4.173 4.320 0.033 0.000 0.217 14 A C 2.220 179.663 177.584 -0.235 0.000 1.181 14 A CA 1.252 53.188 52.037 -0.168 0.000 0.623 14 A CB -0.720 18.198 19.000 -0.137 0.000 0.818 14 A HN 0.426 nan 8.150 nan 0.000 0.443 15 L N -0.670 120.300 121.223 -0.422 0.000 2.046 15 L HA -0.129 4.231 4.340 0.033 0.000 0.208 15 L C 2.415 179.077 176.870 -0.347 0.000 1.077 15 L CA 1.272 55.848 54.840 -0.441 0.000 0.747 15 L CB -0.209 41.394 42.059 -0.762 0.000 0.896 15 L HN 0.417 nan 8.230 nan 0.000 0.432 16 L N -0.730 120.309 121.223 -0.306 0.000 2.046 16 L HA -0.197 4.163 4.340 0.033 0.000 0.208 16 L C 2.854 179.652 176.870 -0.120 0.000 1.077 16 L CA 0.840 55.554 54.840 -0.210 0.000 0.747 16 L CB -0.560 41.391 42.059 -0.181 0.000 0.896 16 L HN 0.226 nan 8.230 nan 0.000 0.432 17 R N 0.118 120.557 120.500 -0.101 0.000 2.081 17 R HA -0.167 4.193 4.340 0.033 0.000 0.235 17 R C 2.204 178.480 176.300 -0.039 0.000 1.131 17 R CA 1.135 57.206 56.100 -0.048 0.000 0.960 17 R CB -0.602 29.673 30.300 -0.041 0.000 0.856 17 R HN 0.141 nan 8.270 nan 0.000 0.436 18 K N 1.023 121.387 120.400 -0.061 0.000 2.103 18 K HA -0.025 4.315 4.320 0.033 0.000 0.207 18 K C 1.718 178.326 176.600 0.014 0.000 1.048 18 K CA 1.606 57.890 56.287 -0.006 0.000 0.930 18 K CB -0.372 32.138 32.500 0.015 0.000 0.716 18 K HN 0.160 nan 8.250 nan 0.000 0.444 19 A N -1.225 121.520 122.820 -0.126 0.000 2.168 19 A HA 0.216 4.556 4.320 0.033 0.000 0.215 19 A C 1.521 179.102 177.584 -0.006 0.000 1.152 19 A CA 1.249 53.185 52.037 -0.168 0.000 0.716 19 A CB -0.356 18.361 19.000 -0.471 0.000 0.794 19 A HN 0.530 nan 8.150 nan 0.000 0.465 20 G N -2.751 106.055 108.800 0.009 0.000 2.260 20 G HA2 0.217 4.197 3.960 0.033 0.000 0.179 20 G HA3 0.217 4.197 3.960 0.033 0.000 0.179 20 G C 0.382 175.312 174.900 0.049 0.000 1.002 20 G CA 0.029 45.150 45.100 0.035 0.000 0.677 20 G HN 1.403 nan 8.290 nan 0.000 0.486 21 A N 1.055 123.920 122.820 0.074 0.000 2.407 21 A HA 0.547 4.887 4.320 0.033 0.000 0.248 21 A C 0.714 178.339 177.584 0.068 0.000 1.082 21 A CA 0.651 52.761 52.037 0.121 0.000 0.785 21 A CB 0.176 19.293 19.000 0.195 0.000 1.020 21 A HN 0.835 nan 8.150 nan 0.000 0.489 22 D N 0.774 121.216 120.400 0.070 0.000 2.398 22 D HA 0.029 4.688 4.640 0.033 0.000 0.247 22 D C 0.907 177.230 176.300 0.038 0.000 1.227 22 D CA 0.076 54.102 54.000 0.043 0.000 0.980 22 D CB 0.267 41.089 40.800 0.036 0.000 1.106 22 D HN 0.675 nan 8.370 nan 0.000 0.493 23 E N -0.217 119.996 120.200 0.023 0.000 2.038 23 E HA -0.156 4.214 4.350 0.033 0.000 0.195 23 E C -0.748 175.865 176.600 0.021 0.000 1.000 23 E CA 1.153 57.562 56.400 0.016 0.000 0.803 23 E CB -0.809 28.895 29.700 0.008 0.000 0.750 23 E HN 0.450 nan 8.360 nan 0.000 0.448 24 P HA -0.089 nan 4.420 nan 0.000 0.217 24 P C 1.318 178.647 177.300 0.047 0.000 1.150 24 P CA 1.330 64.443 63.100 0.021 0.000 0.832 24 P CB 0.062 31.770 31.700 0.013 0.000 0.787 25 S N 0.377 116.122 115.700 0.076 0.000 2.368 25 S HA -0.033 4.457 4.470 0.033 0.000 0.224 25 S C 2.286 176.934 174.600 0.081 0.000 1.029 25 S CA 1.269 59.548 58.200 0.131 0.000 0.988 25 S CB -0.964 62.368 63.200 0.221 0.000 0.838 25 S HN 0.201 nan 8.310 nan 0.000 0.462 26 A N 1.799 124.645 122.820 0.045 0.000 1.933 26 A HA -0.103 4.237 4.320 0.033 0.000 0.218 26 A C 2.041 179.626 177.584 0.002 0.000 1.175 26 A CA 1.360 53.387 52.037 -0.015 0.000 0.628 26 A CB -0.371 18.615 19.000 -0.023 0.000 0.814 26 A HN 0.425 nan 8.150 nan 0.000 0.444 27 K N -0.343 120.075 120.400 0.030 0.000 2.057 27 K HA -0.010 4.330 4.320 0.033 0.000 0.206 27 K C 2.348 179.019 176.600 0.117 0.000 1.050 27 K CA 1.014 57.336 56.287 0.057 0.000 0.935 27 K CB -0.312 32.206 32.500 0.031 0.000 0.715 27 K HN 0.426 nan 8.250 nan 0.000 0.439 28 A N 1.130 124.013 122.820 0.106 0.000 1.877 28 A HA -0.135 4.205 4.320 0.033 0.000 0.216 28 A C 2.388 180.136 177.584 0.274 0.000 1.186 28 A CA 1.520 53.667 52.037 0.184 0.000 0.620 28 A CB -0.699 18.387 19.000 0.143 0.000 0.822 28 A HN 0.068 nan 8.150 nan 0.000 0.443 29 V N -0.212 119.783 119.914 0.134 0.000 2.307 29 V HA -0.212 3.928 4.120 0.033 0.000 0.245 29 V C 3.065 179.216 176.094 0.094 0.000 1.045 29 V CA 1.868 64.223 62.300 0.091 0.000 1.024 29 V CB -1.277 30.449 31.823 -0.162 0.000 0.651 29 V HN 0.616 nan 8.190 nan 0.000 0.449 30 A N -0.761 122.100 122.820 0.069 0.000 1.908 30 A HA -0.299 4.041 4.320 0.033 0.000 0.218 30 A C 1.951 179.606 177.584 0.118 0.000 1.181 30 A CA 2.151 54.228 52.037 0.068 0.000 0.627 30 A CB -0.926 18.109 19.000 0.059 0.000 0.818 30 A HN 0.752 nan 8.150 nan 0.000 0.445 31 W N 0.594 121.898 121.300 0.006 0.000 2.353 31 W HA -0.118 4.560 4.660 0.031 0.000 0.319 31 W C 2.486 179.000 176.519 -0.008 0.000 1.207 31 W CA 2.371 59.718 57.345 0.003 0.000 1.291 31 W CB -0.497 28.964 29.460 0.002 0.000 1.159 31 W HN 0.344 nan 8.180 nan 0.000 0.478 32 A N 0.598 123.420 122.820 0.004 0.000 1.883 32 A HA -0.218 4.122 4.320 0.033 0.000 0.217 32 A C 2.159 179.581 177.584 -0.270 0.000 1.186 32 A CA 2.247 54.101 52.037 -0.305 0.000 0.624 32 A CB -1.184 17.895 19.000 0.132 0.000 0.822 32 A HN 0.444 nan 8.150 nan 0.000 0.444 33 L N -0.791 120.375 121.223 -0.094 0.000 2.027 33 L HA -0.124 4.236 4.340 0.033 0.000 0.206 33 L C 2.526 179.337 176.870 -0.099 0.000 1.074 33 L CA 1.088 55.884 54.840 -0.074 0.000 0.745 33 L CB -0.789 41.237 42.059 -0.055 0.000 0.898 33 L HN 0.235 nan 8.230 nan 0.000 0.433 34 V N -0.341 119.513 119.914 -0.100 0.000 2.343 34 V HA -0.209 3.930 4.120 0.033 0.000 0.247 34 V C 2.573 178.569 176.094 -0.162 0.000 1.051 34 V CA 1.492 63.744 62.300 -0.079 0.000 1.036 34 V CB -0.479 31.329 31.823 -0.026 0.000 0.654 34 V HN 0.404 nan 8.190 nan 0.000 0.451 35 E N 0.368 120.363 120.200 -0.341 0.000 2.118 35 E HA -0.196 4.174 4.350 0.033 0.000 0.195 35 E C 2.351 178.773 176.600 -0.297 0.000 0.992 35 E CA 1.513 57.661 56.400 -0.420 0.000 0.804 35 E CB -0.461 28.717 29.700 -0.870 0.000 0.741 35 E HN 0.588 nan 8.360 nan 0.000 0.458 36 A N 1.725 124.385 122.820 -0.266 0.000 1.873 36 A HA -0.191 4.149 4.320 0.033 0.000 0.215 36 A C 1.909 179.449 177.584 -0.074 0.000 1.186 36 A CA 1.676 53.622 52.037 -0.152 0.000 0.616 36 A CB -0.371 18.586 19.000 -0.072 0.000 0.823 36 A HN 0.086 nan 8.150 nan 0.000 0.442 37 D N 0.128 120.496 120.400 -0.052 0.000 2.117 37 D HA -0.129 4.531 4.640 0.033 0.000 0.197 37 D C 1.982 178.274 176.300 -0.014 0.000 0.987 37 D CA 1.129 55.124 54.000 -0.008 0.000 0.829 37 D CB -0.321 40.489 40.800 0.016 0.000 0.961 37 D HN 0.446 nan 8.370 nan 0.000 0.460 38 L N 0.347 121.545 121.223 -0.041 0.000 2.079 38 L HA -0.151 4.209 4.340 0.033 0.000 0.210 38 L C 2.302 179.150 176.870 -0.037 0.000 1.081 38 L CA 1.196 56.015 54.840 -0.035 0.000 0.752 38 L CB -0.238 41.788 42.059 -0.055 0.000 0.896 38 L HN -0.086 nan 8.230 nan 0.000 0.433 39 R N -0.169 120.296 120.500 -0.057 0.000 2.313 39 R HA 0.079 4.439 4.340 0.033 0.000 0.199 39 R C 1.229 177.509 176.300 -0.033 0.000 0.958 39 R CA 0.565 56.634 56.100 -0.051 0.000 1.047 39 R CB 0.056 30.311 30.300 -0.075 0.000 0.955 39 R HN 0.481 nan 8.270 nan 0.000 0.481 40 G N 0.472 109.262 108.800 -0.017 0.000 2.143 40 G HA2 -0.235 3.745 3.960 0.033 0.000 0.249 40 G HA3 -0.235 3.745 3.960 0.033 0.000 0.249 40 G C 0.158 175.067 174.900 0.015 0.000 0.981 40 G CA 0.034 45.135 45.100 0.001 0.000 0.665 40 G HN 0.185 nan 8.290 nan 0.000 0.528 41 V N 1.503 121.425 119.914 0.013 0.000 2.169 41 V HA 0.505 4.644 4.120 0.033 0.000 0.271 41 V C 1.945 178.085 176.094 0.077 0.000 1.372 41 V CA 0.494 62.823 62.300 0.047 0.000 1.348 41 V CB 0.148 31.987 31.823 0.026 0.000 1.379 41 V HN 0.528 nan 8.190 nan 0.000 0.491 42 G N 2.125 110.966 108.800 0.068 0.000 2.462 42 G HA2 -0.242 3.738 3.960 0.033 0.000 0.220 42 G HA3 -0.242 3.738 3.960 0.033 0.000 0.220 42 G C 1.705 176.649 174.900 0.073 0.000 1.121 42 G CA 1.235 46.374 45.100 0.066 0.000 0.758 42 G HN 0.735 nan 8.290 nan 0.000 0.559 43 S N -0.204 115.550 115.700 0.090 0.000 2.440 43 S HA -0.125 4.364 4.470 0.033 0.000 0.238 43 S C 1.512 176.055 174.600 -0.095 0.000 1.010 43 S CA 1.421 59.639 58.200 0.030 0.000 0.972 43 S CB -0.363 62.864 63.200 0.046 0.000 0.774 43 S HN 0.535 nan 8.310 nan 0.000 0.501 44 H N 0.447 119.568 119.070 0.086 0.000 2.567 44 H HA 0.542 5.118 4.556 0.033 0.000 0.267 44 H C 1.107 176.456 175.328 0.034 0.000 1.148 44 H CA 0.010 56.126 56.048 0.114 0.000 1.031 44 H CB 0.355 30.189 29.762 0.121 0.000 1.691 44 H HN 0.449 nan 8.280 nan 0.000 0.588 45 G N -0.413 108.431 108.800 0.073 0.000 2.695 45 G HA2 0.190 4.170 3.960 0.033 0.000 0.213 45 G HA3 0.190 4.170 3.960 0.033 0.000 0.213 45 G C 0.989 175.873 174.900 -0.025 0.000 1.406 45 G CA -0.700 44.410 45.100 0.016 0.000 1.049 45 G HN 0.253 nan 8.290 nan 0.000 0.573 46 L N 0.170 121.392 121.223 -0.002 0.000 2.351 46 L HA -0.072 4.288 4.340 0.033 0.000 0.220 46 L C 2.707 179.572 176.870 -0.008 0.000 1.127 46 L CA 0.389 55.236 54.840 0.012 0.000 0.786 46 L CB -0.364 41.751 42.059 0.093 0.000 0.914 46 L HN 0.439 nan 8.230 nan 0.000 0.443 47 L N -0.289 120.928 121.223 -0.010 0.000 2.187 47 L HA -0.214 4.146 4.340 0.033 0.000 0.213 47 L C 2.657 179.500 176.870 -0.045 0.000 1.100 47 L CA 1.345 56.180 54.840 -0.008 0.000 0.765 47 L CB -0.219 41.852 42.059 0.019 0.000 0.904 47 L HN 0.234 nan 8.230 nan 0.000 0.437 48 R N -0.521 119.901 120.500 -0.129 0.000 2.246 48 R HA 0.007 4.367 4.340 0.033 0.000 0.199 48 R C 2.009 178.065 176.300 -0.407 0.000 0.984 48 R CA 0.549 56.478 56.100 -0.286 0.000 1.015 48 R CB -0.618 29.377 30.300 -0.509 0.000 0.930 48 R HN 0.339 nan 8.270 nan 0.000 0.475 49 L N 2.245 123.307 121.223 -0.268 0.000 2.013 49 L HA -0.100 4.260 4.340 0.033 0.000 0.212 49 L C -0.941 175.918 176.870 -0.019 0.000 1.073 49 L CA 2.103 56.843 54.840 -0.165 0.000 0.753 49 L CB -1.196 40.839 42.059 -0.040 0.000 0.890 49 L HN 0.023 nan 8.230 nan 0.000 0.432 50 P HA -0.194 nan 4.420 nan 0.000 0.214 50 P C 2.128 179.507 177.300 0.132 0.000 1.163 50 P CA 1.668 64.821 63.100 0.089 0.000 0.889 50 P CB -0.111 31.637 31.700 0.080 0.000 0.790 51 V N -1.739 118.249 119.914 0.123 0.000 2.427 51 V HA -0.256 3.884 4.120 0.033 0.000 0.248 51 V C 2.043 178.310 176.094 0.289 0.000 1.051 51 V CA 1.794 64.198 62.300 0.173 0.000 1.048 51 V CB -1.237 30.586 31.823 0.000 0.000 0.666 51 V HN -0.014 nan 8.190 nan 0.000 0.456 52 Y N 0.191 120.542 120.300 0.085 0.000 2.128 52 Y HA -0.174 4.393 4.550 0.028 0.000 0.284 52 Y C 2.583 178.653 175.900 0.284 0.000 1.154 52 Y CA 1.767 59.990 58.100 0.204 0.000 1.149 52 Y CB -1.115 37.401 38.460 0.092 0.000 0.976 52 Y HN 0.139 nan 8.280 nan 0.000 0.505 53 V N -0.087 120.014 119.914 0.313 0.000 2.427 53 V HA -0.277 3.863 4.120 0.033 0.000 0.248 53 V C 2.307 178.526 176.094 0.209 0.000 1.051 53 V CA 1.818 64.226 62.300 0.180 0.000 1.048 53 V CB -0.517 31.287 31.823 -0.031 0.000 0.666 53 V HN 0.309 nan 8.190 nan 0.000 0.456 54 R N -0.396 120.254 120.500 0.251 0.000 2.120 54 R HA -0.079 4.281 4.340 0.033 0.000 0.234 54 R C 2.544 179.070 176.300 0.376 0.000 1.123 54 R CA 0.934 57.199 56.100 0.275 0.000 0.975 54 R CB -0.269 30.179 30.300 0.247 0.000 0.866 54 R HN 0.394 nan 8.270 nan 0.000 0.446 55 R N 0.598 121.314 120.500 0.361 0.000 2.075 55 R HA -0.103 4.257 4.340 0.033 0.000 0.232 55 R C 2.229 178.596 176.300 0.112 0.000 1.126 55 R CA 0.887 57.124 56.100 0.228 0.000 0.963 55 R CB -0.772 29.542 30.300 0.023 0.000 0.858 55 R HN 0.184 nan 8.270 nan 0.000 0.435 56 L N 1.660 122.946 121.223 0.105 0.000 2.027 56 L HA -0.139 4.221 4.340 0.033 0.000 0.206 56 L C 2.276 179.190 176.870 0.073 0.000 1.074 56 L CA 1.996 56.849 54.840 0.021 0.000 0.745 56 L CB -0.706 41.425 42.059 0.119 0.000 0.898 56 L HN 0.045 nan 8.230 nan 0.000 0.433 57 E N 0.244 120.527 120.200 0.139 0.000 2.097 57 E HA -0.215 4.155 4.350 0.033 0.000 0.196 57 E C 1.980 178.652 176.600 0.120 0.000 1.000 57 E CA 1.710 58.204 56.400 0.156 0.000 0.804 57 E CB -0.480 29.356 29.700 0.226 0.000 0.740 57 E HN 0.550 nan 8.360 nan 0.000 0.454 58 A N -0.696 122.214 122.820 0.150 0.000 2.209 58 A HA 0.240 4.580 4.320 0.033 0.000 0.212 58 A C 1.750 179.392 177.584 0.096 0.000 1.158 58 A CA 1.141 53.267 52.037 0.149 0.000 0.742 58 A CB -0.776 18.414 19.000 0.316 0.000 0.790 58 A HN 0.622 nan 8.150 nan 0.000 0.472 59 G N -1.527 107.306 108.800 0.055 0.000 2.132 59 G HA2 -0.209 3.771 3.960 0.033 0.000 0.228 59 G HA3 -0.209 3.771 3.960 0.033 0.000 0.228 59 G C 0.428 175.304 174.900 -0.041 0.000 1.000 59 G CA 0.349 45.451 45.100 0.003 0.000 0.693 59 G HN 0.535 nan 8.290 nan 0.000 0.515 60 L N -0.624 120.568 121.223 -0.053 0.000 2.640 60 L HA 0.402 4.762 4.340 0.033 0.000 0.230 60 L C 0.413 177.167 176.870 -0.194 0.000 1.123 60 L CA -0.032 54.733 54.840 -0.126 0.000 0.900 60 L CB 0.692 42.681 42.059 -0.118 0.000 1.146 60 L HN 0.127 nan 8.230 nan 0.000 0.484 61 V N -0.405 119.380 119.914 -0.215 0.000 2.709 61 V HA 0.274 4.414 4.120 0.033 0.000 0.308 61 V C -0.372 175.563 176.094 -0.265 0.000 1.062 61 V CA -0.885 61.211 62.300 -0.339 0.000 0.901 61 V CB 2.227 33.622 31.823 -0.712 0.000 1.003 61 V HN 0.073 nan 8.190 nan 0.000 0.425 62 N N 6.329 124.910 118.700 -0.198 0.000 2.405 62 N HA 0.226 4.986 4.740 0.033 0.000 0.260 62 N C -1.312 174.115 175.510 -0.139 0.000 1.152 62 N CA -1.727 51.256 53.050 -0.112 0.000 0.948 62 N CB 1.799 40.261 38.487 -0.043 0.000 1.111 62 N HN 0.384 nan 8.380 nan 0.000 0.485 63 P HA -0.015 nan 4.420 nan 0.000 0.225 63 P C -0.527 176.789 177.300 0.027 0.000 1.156 63 P CA 0.627 63.717 63.100 -0.018 0.000 0.787 63 P CB 0.285 31.988 31.700 0.005 0.000 0.802 64 S N -0.877 114.827 115.700 0.007 0.000 2.486 64 S HA 0.357 4.847 4.470 0.033 0.000 0.144 64 S C -2.665 171.937 174.600 0.003 0.000 1.542 64 S CA -1.297 56.912 58.200 0.016 0.000 1.262 64 S CB 0.377 63.586 63.200 0.015 0.000 1.462 64 S HN 0.020 nan 8.310 nan 0.000 0.381 65 P HA 0.246 nan 4.420 nan 0.000 0.272 65 P C 0.291 177.585 177.300 -0.010 0.000 1.223 65 P CA -0.073 63.020 63.100 -0.012 0.000 0.784 65 P CB 0.957 32.646 31.700 -0.019 0.000 0.923 66 T N 0.656 115.200 114.554 -0.017 0.000 3.035 66 T HA 0.107 4.477 4.350 0.033 0.000 0.259 66 T C 0.826 175.514 174.700 -0.022 0.000 1.078 66 T CA -0.101 61.989 62.100 -0.017 0.000 1.132 66 T CB -0.604 68.253 68.868 -0.018 0.000 0.900 66 T HN 0.419 nan 8.240 nan 0.000 0.480 67 L N 0.386 121.591 121.223 -0.030 0.000 3.573 67 L HA -0.093 4.267 4.340 0.033 0.000 0.578 67 L C -2.628 174.220 176.870 -0.036 0.000 1.299 67 L CA -0.843 53.976 54.840 -0.035 0.000 0.914 67 L CB -1.550 40.494 42.059 -0.025 0.000 1.563 67 L HN 0.158 nan 8.230 nan 0.000 0.860 68 P HA 0.200 nan 4.420 nan 0.000 0.264 68 P C -0.430 176.848 177.300 -0.037 0.000 1.193 68 P CA 0.018 63.097 63.100 -0.035 0.000 0.763 68 P CB 0.828 32.505 31.700 -0.038 0.000 0.810 69 L N 3.152 124.356 121.223 -0.031 0.000 2.356 69 L HA 0.449 4.809 4.340 0.033 0.000 0.277 69 L C -0.385 176.470 176.870 -0.026 0.000 0.996 69 L CA -0.318 54.504 54.840 -0.031 0.000 0.822 69 L CB 1.622 43.663 42.059 -0.030 0.000 1.256 69 L HN 0.246 nan 8.230 nan 0.000 0.413 70 E N 4.066 124.250 120.200 -0.027 0.000 2.155 70 E HA 0.303 4.672 4.350 0.033 0.000 0.264 70 E C -1.125 175.461 176.600 -0.022 0.000 0.886 70 E CA -0.442 55.944 56.400 -0.022 0.000 0.752 70 E CB 1.088 30.774 29.700 -0.022 0.000 1.133 70 E HN 0.675 nan 8.360 nan 0.000 0.414 71 E N 3.153 123.342 120.200 -0.018 0.000 2.231 71 E HA 0.366 4.736 4.350 0.033 0.000 0.277 71 E C -0.608 175.979 176.600 -0.023 0.000 0.999 71 E CA -0.522 55.867 56.400 -0.018 0.000 0.827 71 E CB 1.315 31.014 29.700 -0.002 0.000 1.101 71 E HN 0.326 nan 8.360 nan 0.000 0.393 72 R N 2.088 122.563 120.500 -0.042 0.000 2.734 72 R HA 0.298 4.658 4.340 0.033 0.000 0.268 72 R C 0.181 176.420 176.300 -0.102 0.000 1.785 72 R CA -0.127 55.943 56.100 -0.051 0.000 1.461 72 R CB 1.206 31.482 30.300 -0.039 0.000 1.308 72 R HN 0.858 nan 8.270 nan 0.000 0.586 73 G N 3.357 112.077 108.800 -0.132 0.000 2.556 73 G HA2 -0.305 3.675 3.960 0.033 0.000 0.283 73 G HA3 -0.305 3.675 3.960 0.033 0.000 0.283 73 G C -1.603 172.945 174.900 -0.586 0.000 1.177 73 G CA -0.047 44.856 45.100 -0.329 0.000 0.978 73 G HN 0.417 nan 8.290 nan 0.000 0.554 74 P HA 0.300 nan 4.420 nan 0.000 0.245 74 P C 0.205 177.408 177.300 -0.162 0.000 1.212 74 P CA 0.659 63.508 63.100 -0.417 0.000 0.774 74 P CB 0.188 31.726 31.700 -0.270 0.000 0.999 75 V N 0.366 120.199 119.914 -0.136 0.000 2.628 75 V HA 0.753 4.893 4.120 0.033 0.000 0.306 75 V C 0.038 176.097 176.094 -0.057 0.000 1.045 75 V CA -0.853 61.407 62.300 -0.067 0.000 0.905 75 V CB 1.783 33.587 31.823 -0.032 0.000 0.997 75 V HN 0.130 nan 8.190 nan 0.000 0.436 76 A N 4.496 127.287 122.820 -0.048 0.000 2.520 76 A HA 0.882 5.222 4.320 0.033 0.000 0.298 76 A C -1.482 176.081 177.584 -0.035 0.000 1.051 76 A CA -0.532 51.481 52.037 -0.041 0.000 0.690 76 A CB 1.487 20.459 19.000 -0.047 0.000 1.281 76 A HN 0.722 nan 8.150 nan 0.000 0.402 77 L N 1.992 123.197 121.223 -0.029 0.000 2.322 77 L HA 0.619 4.979 4.340 0.033 0.000 0.281 77 L C -1.026 175.822 176.870 -0.037 0.000 1.014 77 L CA -0.870 53.954 54.840 -0.027 0.000 0.815 77 L CB 1.697 43.743 42.059 -0.021 0.000 1.247 77 L HN 0.679 nan 8.230 nan 0.000 0.421 78 L N 2.994 124.191 121.223 -0.043 0.000 2.333 78 L HA 0.487 4.847 4.340 0.033 0.000 0.280 78 L C -0.698 176.132 176.870 -0.067 0.000 1.004 78 L CA -0.078 54.732 54.840 -0.050 0.000 0.820 78 L CB 1.633 43.665 42.059 -0.044 0.000 1.247 78 L HN 0.408 nan 8.230 nan 0.000 0.416 79 D N 3.013 123.369 120.400 -0.074 0.000 2.396 79 D HA 0.330 4.990 4.640 0.033 0.000 0.225 79 D C 1.028 177.260 176.300 -0.113 0.000 1.121 79 D CA 0.109 54.046 54.000 -0.104 0.000 0.853 79 D CB 1.806 42.549 40.800 -0.094 0.000 1.043 79 D HN 0.757 nan 8.370 nan 0.000 0.500 80 G N 2.668 111.381 108.800 -0.145 0.000 2.534 80 G HA2 -0.141 3.839 3.960 0.033 0.000 0.217 80 G HA3 -0.141 3.839 3.960 0.033 0.000 0.217 80 G C 0.526 175.331 174.900 -0.157 0.000 1.128 80 G CA 0.012 45.036 45.100 -0.127 0.000 0.784 80 G HN 0.767 nan 8.290 nan 0.000 0.542 81 E N -0.203 119.849 120.200 -0.247 0.000 2.539 81 E HA -0.257 4.113 4.350 0.033 0.000 0.253 81 E C -0.046 176.429 176.600 -0.209 0.000 1.145 81 E CA 0.458 56.705 56.400 -0.255 0.000 0.738 81 E CB -1.534 28.101 29.700 -0.108 0.000 1.308 81 E HN 0.745 nan 8.360 nan 0.000 0.409 82 H N -4.228 114.785 119.070 -0.094 0.000 2.936 82 H HA -0.147 4.431 4.556 0.036 0.000 0.276 82 H C 0.860 176.093 175.328 -0.158 0.000 1.216 82 H CA 1.210 57.183 56.048 -0.125 0.000 1.132 82 H CB -1.808 27.880 29.762 -0.125 0.000 1.303 82 H HN 0.468 nan 8.280 nan 0.000 0.370 83 G N -0.614 108.151 108.800 -0.059 0.000 2.616 83 G HA2 0.379 4.359 3.960 0.033 0.000 0.268 83 G HA3 0.379 4.359 3.960 0.033 0.000 0.268 83 G C -0.071 174.790 174.900 -0.064 0.000 1.213 83 G CA -0.677 44.376 45.100 -0.078 0.000 0.926 83 G HN 0.089 nan 8.290 nan 0.000 0.523 84 F N 0.561 120.506 119.950 -0.008 0.000 2.578 84 F HA 0.225 4.768 4.527 0.027 0.000 0.376 84 F C 1.914 177.729 175.800 0.026 0.000 1.085 84 F CA 0.821 58.801 58.000 -0.033 0.000 1.260 84 F CB 0.983 39.978 39.000 -0.009 0.000 1.095 84 F HN 0.499 nan 8.300 nan 0.000 0.573 85 G N 3.884 112.841 108.800 0.261 0.000 2.529 85 G HA2 -0.256 3.724 3.960 0.033 0.000 0.219 85 G HA3 -0.256 3.724 3.960 0.033 0.000 0.219 85 G C -0.739 174.332 174.900 0.285 0.000 1.177 85 G CA 0.734 46.015 45.100 0.301 0.000 0.773 85 G HN 0.524 nan 8.290 nan 0.000 0.573 86 P HA -0.097 nan 4.420 nan 0.000 0.216 86 P C 1.863 179.293 177.300 0.217 0.000 1.150 86 P CA 1.475 64.776 63.100 0.336 0.000 0.837 86 P CB 0.004 31.942 31.700 0.397 0.000 0.786 87 R N 0.091 120.710 120.500 0.199 0.000 2.066 87 R HA -0.085 4.274 4.340 0.033 0.000 0.232 87 R C 1.854 178.199 176.300 0.074 0.000 1.131 87 R CA 1.801 57.980 56.100 0.131 0.000 0.955 87 R CB -1.561 28.835 30.300 0.161 0.000 0.851 87 R HN -0.018 nan 8.270 nan 0.000 0.432 88 V N 1.077 121.044 119.914 0.089 0.000 2.295 88 V HA -0.168 3.972 4.120 0.033 0.000 0.246 88 V C 2.430 178.528 176.094 0.008 0.000 1.049 88 V CA 1.973 64.306 62.300 0.055 0.000 1.024 88 V CB -1.101 30.778 31.823 0.094 0.000 0.648 88 V HN 0.551 nan 8.190 nan 0.000 0.447 89 A N -0.290 122.494 122.820 -0.060 0.000 1.940 89 A HA -0.164 4.176 4.320 0.033 0.000 0.219 89 A C 2.225 179.637 177.584 -0.287 0.000 1.176 89 A CA 1.787 53.614 52.037 -0.349 0.000 0.631 89 A CB -0.573 17.761 19.000 -1.111 0.000 0.814 89 A HN 0.509 nan 8.150 nan 0.000 0.446 90 L N -0.910 120.242 121.223 -0.119 0.000 2.131 90 L HA -0.179 4.181 4.340 0.033 0.000 0.210 90 L C 2.615 179.446 176.870 -0.066 0.000 1.092 90 L CA 1.855 56.665 54.840 -0.050 0.000 0.759 90 L CB -0.346 41.679 42.059 -0.056 0.000 0.903 90 L HN 0.481 nan 8.230 nan 0.000 0.435 91 K N 0.329 120.696 120.400 -0.055 0.000 2.103 91 K HA -0.119 4.221 4.320 0.033 0.000 0.204 91 K C 2.141 178.707 176.600 -0.057 0.000 1.052 91 K CA 1.053 57.310 56.287 -0.048 0.000 0.945 91 K CB -0.006 32.473 32.500 -0.034 0.000 0.722 91 K HN 0.234 nan 8.250 nan 0.000 0.443 92 A N 0.620 123.400 122.820 -0.066 0.000 1.933 92 A HA -0.102 4.238 4.320 0.033 0.000 0.218 92 A C 2.183 179.715 177.584 -0.086 0.000 1.175 92 A CA 1.507 53.499 52.037 -0.074 0.000 0.628 92 A CB -0.592 18.367 19.000 -0.070 0.000 0.814 92 A HN 0.163 nan 8.150 nan 0.000 0.444 93 V N 0.064 119.931 119.914 -0.079 0.000 2.295 93 V HA -0.245 3.895 4.120 0.033 0.000 0.246 93 V C 2.647 178.707 176.094 -0.058 0.000 1.049 93 V CA 2.457 64.726 62.300 -0.053 0.000 1.024 93 V CB -0.656 31.166 31.823 -0.001 0.000 0.648 93 V HN 0.724 nan 8.190 nan 0.000 0.447 94 E N 0.859 121.026 120.200 -0.054 0.000 2.077 94 E HA -0.185 4.185 4.350 0.033 0.000 0.193 94 E C 2.111 178.677 176.600 -0.057 0.000 0.989 94 E CA 1.828 58.199 56.400 -0.047 0.000 0.800 94 E CB -0.540 29.133 29.700 -0.046 0.000 0.746 94 E HN 0.502 nan 8.360 nan 0.000 0.452 95 A N 0.731 123.512 122.820 -0.064 0.000 1.902 95 A HA -0.004 4.336 4.320 0.033 0.000 0.217 95 A C 2.447 179.974 177.584 -0.094 0.000 1.181 95 A CA 2.100 54.098 52.037 -0.066 0.000 0.623 95 A CB -1.012 17.951 19.000 -0.061 0.000 0.818 95 A HN 0.387 nan 8.150 nan 0.000 0.443 96 A N 0.443 123.188 122.820 -0.124 0.000 1.877 96 A HA -0.230 4.109 4.320 0.033 0.000 0.216 96 A C 2.242 179.660 177.584 -0.277 0.000 1.186 96 A CA 1.866 53.795 52.037 -0.180 0.000 0.620 96 A CB -0.747 18.143 19.000 -0.183 0.000 0.822 96 A HN 0.792 nan 8.150 nan 0.000 0.443 97 Q N -1.104 118.534 119.800 -0.270 0.000 2.119 97 Q HA -0.109 4.250 4.340 0.033 0.000 0.201 97 Q C 2.099 177.955 176.000 -0.239 0.000 0.972 97 Q CA 1.853 57.406 55.803 -0.416 0.000 0.847 97 Q CB -0.525 28.174 28.738 -0.065 0.000 0.903 97 Q HN 0.467 nan 8.270 nan 0.000 0.433 98 S N 0.667 116.302 115.700 -0.109 0.000 2.368 98 S HA -0.061 4.429 4.470 0.033 0.000 0.225 98 S C 1.923 176.491 174.600 -0.054 0.000 1.030 98 S CA 0.843 59.014 58.200 -0.049 0.000 0.999 98 S CB -0.246 62.935 63.200 -0.031 0.000 0.844 98 S HN 0.457 nan 8.310 nan 0.000 0.459 99 L N 1.021 122.210 121.223 -0.057 0.000 2.046 99 L HA -0.052 4.308 4.340 0.033 0.000 0.208 99 L C 2.964 179.848 176.870 0.023 0.000 1.077 99 L CA 1.260 56.128 54.840 0.047 0.000 0.747 99 L CB -0.699 41.377 42.059 0.028 0.000 0.896 99 L HN 0.409 nan 8.230 nan 0.000 0.432 100 A N 0.049 122.774 122.820 -0.159 0.000 1.933 100 A HA -0.206 4.134 4.320 0.033 0.000 0.218 100 A C 2.368 179.943 177.584 -0.014 0.000 1.175 100 A CA 1.449 53.371 52.037 -0.192 0.000 0.628 100 A CB -0.476 18.108 19.000 -0.694 0.000 0.814 100 A HN 0.325 nan 8.150 nan 0.000 0.444 101 R N -0.854 119.656 120.500 0.017 0.000 2.096 101 R HA -0.087 4.272 4.340 0.033 0.000 0.235 101 R C 2.392 178.693 176.300 0.002 0.000 1.127 101 R CA 1.622 57.801 56.100 0.133 0.000 0.968 101 R CB -0.221 30.160 30.300 0.135 0.000 0.861 101 R HN 0.502 nan 8.270 nan 0.000 0.440 102 R N -1.026 119.407 120.500 -0.111 0.000 2.112 102 R HA 0.037 4.397 4.340 0.033 0.000 0.216 102 R C 1.566 177.613 176.300 -0.421 0.000 1.080 102 R CA 0.812 56.727 56.100 -0.309 0.000 0.996 102 R CB 0.125 30.131 30.300 -0.490 0.000 0.902 102 R HN 0.381 nan 8.270 nan 0.000 0.449 103 H N -1.933 117.134 119.070 -0.006 0.000 2.740 103 H HA 0.287 4.862 4.556 0.033 0.000 0.265 103 H C 1.210 176.536 175.328 -0.003 0.000 0.978 103 H CA 0.875 56.917 56.048 -0.009 0.000 1.198 103 H CB 1.637 31.389 29.762 -0.017 0.000 1.467 103 H HN 0.475 nan 8.280 nan 0.000 0.511 104 G N 1.058 109.919 108.800 0.101 0.000 2.254 104 G HA2 -0.242 3.738 3.960 0.033 0.000 0.225 104 G HA3 -0.242 3.738 3.960 0.033 0.000 0.225 104 G C -0.080 174.901 174.900 0.134 0.000 1.003 104 G CA 0.244 45.404 45.100 0.099 0.000 0.622 104 G HN 0.356 nan 8.290 nan 0.000 0.507 105 L N -3.128 118.157 121.223 0.103 0.000 2.622 105 L HA 0.950 5.310 4.340 0.033 0.000 0.258 105 L C -0.284 176.592 176.870 0.011 0.000 0.996 105 L CA -0.695 54.183 54.840 0.063 0.000 0.858 105 L CB 1.308 43.439 42.059 0.120 0.000 1.449 105 L HN 1.256 nan 8.230 nan 0.000 0.411 106 G N -0.071 108.693 108.800 -0.059 0.000 2.741 106 G HA2 0.859 4.839 3.960 0.033 0.000 0.293 106 G HA3 0.859 4.839 3.960 0.033 0.000 0.293 106 G C -1.686 173.144 174.900 -0.117 0.000 1.457 106 G CA -0.174 44.876 45.100 -0.083 0.000 1.098 106 G HN 1.025 nan 8.290 nan 0.000 0.536 107 A N 1.467 124.219 122.820 -0.112 0.000 2.331 107 A HA 0.816 5.156 4.320 0.033 0.000 0.320 107 A C -0.763 176.691 177.584 -0.217 0.000 1.138 107 A CA -0.640 51.272 52.037 -0.208 0.000 0.790 107 A CB 1.860 20.832 19.000 -0.047 0.000 1.206 107 A HN 1.133 nan 8.150 nan 0.000 0.470 108 V N 2.015 121.723 119.914 -0.344 0.000 2.444 108 V HA 0.649 4.789 4.120 0.033 0.000 0.294 108 V C 0.667 176.651 176.094 -0.184 0.000 1.022 108 V CA -0.249 61.928 62.300 -0.205 0.000 0.850 108 V CB 1.777 33.502 31.823 -0.163 0.000 0.992 108 V HN 1.136 nan 8.190 nan 0.000 0.426 109 G N 3.770 112.549 108.800 -0.035 0.000 2.347 109 G HA2 0.577 4.557 3.960 0.033 0.000 0.314 109 G HA3 0.577 4.557 3.960 0.033 0.000 0.314 109 G C -0.789 174.117 174.900 0.011 0.000 1.126 109 G CA -0.331 44.811 45.100 0.069 0.000 0.929 109 G HN 0.539 nan 8.290 nan 0.000 0.441 110 V N 3.581 123.499 119.914 0.006 0.000 2.435 110 V HA 0.646 4.786 4.120 0.033 0.000 0.290 110 V C 0.363 176.373 176.094 -0.139 0.000 1.030 110 V CA -0.822 61.442 62.300 -0.060 0.000 0.881 110 V CB 1.196 33.003 31.823 -0.026 0.000 0.983 110 V HN 0.981 nan 8.190 nan 0.000 0.445 111 R N 3.141 123.552 120.500 -0.149 0.000 2.888 111 R HA 0.735 5.095 4.340 0.033 0.000 0.266 111 R C -0.346 175.820 176.300 -0.223 0.000 1.020 111 R CA -1.040 54.954 56.100 -0.177 0.000 0.963 111 R CB 1.175 31.400 30.300 -0.124 0.000 1.197 111 R HN 0.487 nan 8.270 nan 0.000 0.481 112 R N 0.069 120.427 120.500 -0.237 0.000 3.333 112 R HA -0.175 4.185 4.340 0.033 0.000 0.256 112 R C -0.492 175.641 176.300 -0.278 0.000 1.010 112 R CA 1.020 56.924 56.100 -0.327 0.000 0.680 112 R CB -1.664 28.299 30.300 -0.561 0.000 1.102 112 R HN 0.747 nan 8.270 nan 0.000 0.440 113 S N -1.005 114.555 115.700 -0.234 0.000 2.776 113 S HA 0.739 5.229 4.470 0.033 0.000 0.306 113 S C 0.295 174.840 174.600 -0.091 0.000 1.114 113 S CA 0.221 58.322 58.200 -0.165 0.000 0.973 113 S CB 1.729 64.755 63.200 -0.290 0.000 1.250 113 S HN 0.395 nan 8.310 nan 0.000 0.549 114 T N -1.188 113.365 114.554 -0.001 0.000 2.804 114 T HA 0.422 4.792 4.350 0.033 0.000 0.290 114 T C -0.547 174.218 174.700 0.109 0.000 1.099 114 T CA -0.653 61.454 62.100 0.012 0.000 1.011 114 T CB 0.393 69.236 68.868 -0.042 0.000 1.291 114 T HN 0.711 nan 8.240 nan 0.000 0.523 115 H N 1.277 120.358 119.070 0.019 0.000 3.167 115 H HA -0.022 4.554 4.556 0.033 0.000 0.306 115 H C 0.282 175.781 175.328 0.284 0.000 0.965 115 H CA 0.736 56.866 56.048 0.136 0.000 1.408 115 H CB 0.083 29.961 29.762 0.194 0.000 1.406 115 H HN 0.719 nan 8.280 nan 0.000 0.576 116 F N 3.080 122.954 119.950 -0.128 0.000 2.639 116 F HA 0.342 4.888 4.527 0.031 0.000 0.302 116 F C 0.911 176.815 175.800 0.174 0.000 1.097 116 F CA -0.128 57.887 58.000 0.024 0.000 1.294 116 F CB 0.446 39.319 39.000 -0.212 0.000 1.027 116 F HN 0.803 nan 8.300 nan 0.000 0.550 117 G N 2.874 111.950 108.800 0.460 0.000 2.512 117 G HA2 -0.339 3.641 3.960 0.033 0.000 0.240 117 G HA3 -0.339 3.641 3.960 0.033 0.000 0.240 117 G C -0.403 174.633 174.900 0.227 0.000 1.246 117 G CA -0.083 45.313 45.100 0.493 0.000 0.919 117 G HN 0.485 nan 8.290 nan 0.000 0.577 118 M N 2.241 121.777 119.600 -0.106 0.000 2.350 118 M HA 0.490 4.990 4.480 0.033 0.000 0.338 118 M C 1.690 177.753 176.300 -0.395 0.000 1.559 118 M CA 0.744 55.808 55.300 -0.394 0.000 1.217 118 M CB 0.560 32.949 32.600 -0.351 0.000 1.808 118 M HN 1.326 nan 8.290 nan 0.000 0.458 119 A N 4.463 127.162 122.820 -0.202 0.000 1.940 119 A HA -0.089 4.251 4.320 0.033 0.000 0.219 119 A C 1.872 179.348 177.584 -0.178 0.000 1.176 119 A CA 2.052 54.014 52.037 -0.126 0.000 0.631 119 A CB -1.271 17.824 19.000 0.158 0.000 0.814 119 A HN 1.032 nan 8.150 nan 0.000 0.446 120 G N -0.259 108.428 108.800 -0.189 0.000 2.462 120 G HA2 -0.170 3.810 3.960 0.033 0.000 0.220 120 G HA3 -0.170 3.810 3.960 0.033 0.000 0.220 120 G C 1.475 176.248 174.900 -0.210 0.000 1.121 120 G CA 0.999 46.011 45.100 -0.148 0.000 0.758 120 G HN 0.474 nan 8.290 nan 0.000 0.559 121 L N -0.953 120.025 121.223 -0.408 0.000 2.083 121 L HA -0.098 4.262 4.340 0.033 0.000 0.209 121 L C 2.641 179.308 176.870 -0.338 0.000 1.083 121 L CA 0.965 55.530 54.840 -0.459 0.000 0.752 121 L CB -0.460 41.118 42.059 -0.801 0.000 0.899 121 L HN 0.214 nan 8.230 nan 0.000 0.433 122 Y N -0.369 119.880 120.300 -0.085 0.000 2.220 122 Y HA -0.065 4.504 4.550 0.032 0.000 0.291 122 Y C 2.643 178.511 175.900 -0.053 0.000 1.129 122 Y CA 0.687 58.739 58.100 -0.079 0.000 1.161 122 Y CB -0.968 37.354 38.460 -0.231 0.000 0.997 122 Y HN 0.072 nan 8.280 nan 0.000 0.522 123 A N 0.217 123.062 122.820 0.042 0.000 1.902 123 A HA -0.243 4.097 4.320 0.033 0.000 0.217 123 A C 2.205 179.799 177.584 0.016 0.000 1.181 123 A CA 1.842 53.893 52.037 0.023 0.000 0.623 123 A CB -0.770 18.236 19.000 0.009 0.000 0.818 123 A HN 0.512 nan 8.150 nan 0.000 0.443 124 E N -0.176 120.026 120.200 0.004 0.000 2.085 124 E HA -0.264 4.106 4.350 0.033 0.000 0.194 124 E C 2.079 178.709 176.600 0.050 0.000 0.994 124 E CA 1.614 58.028 56.400 0.023 0.000 0.801 124 E CB -0.144 29.562 29.700 0.010 0.000 0.743 124 E HN 0.617 nan 8.360 nan 0.000 0.453 125 K N 0.284 120.725 120.400 0.068 0.000 2.063 125 K HA -0.150 4.190 4.320 0.033 0.000 0.208 125 K C 2.267 178.915 176.600 0.079 0.000 1.048 125 K CA 1.158 57.491 56.287 0.077 0.000 0.928 125 K CB -0.078 32.468 32.500 0.077 0.000 0.713 125 K HN 0.171 nan 8.250 nan 0.000 0.442 126 L N 0.185 121.461 121.223 0.089 0.000 2.046 126 L HA -0.152 4.208 4.340 0.033 0.000 0.208 126 L C 2.551 179.523 176.870 0.171 0.000 1.077 126 L CA 1.207 56.130 54.840 0.138 0.000 0.747 126 L CB -0.475 41.640 42.059 0.093 0.000 0.896 126 L HN 0.288 nan 8.230 nan 0.000 0.432 127 A N -0.097 122.776 122.820 0.088 0.000 1.972 127 A HA -0.182 4.158 4.320 0.033 0.000 0.219 127 A C 2.287 179.891 177.584 0.034 0.000 1.169 127 A CA 1.227 53.297 52.037 0.056 0.000 0.635 127 A CB -0.449 18.569 19.000 0.031 0.000 0.810 127 A HN 0.329 nan 8.150 nan 0.000 0.446 128 R N -0.414 120.111 120.500 0.040 0.000 2.285 128 R HA -0.022 4.338 4.340 0.033 0.000 0.213 128 R C 0.764 177.059 176.300 -0.009 0.000 1.068 128 R CA 0.793 56.904 56.100 0.018 0.000 1.004 128 R CB 0.043 30.361 30.300 0.030 0.000 0.873 128 R HN 0.403 nan 8.270 nan 0.000 0.467 129 E N -0.653 119.549 120.200 0.004 0.000 2.474 129 E HA 0.078 4.448 4.350 0.033 0.000 0.195 129 E C 0.957 177.345 176.600 -0.353 0.000 1.039 129 E CA 0.393 56.761 56.400 -0.053 0.000 0.881 129 E CB 1.077 30.877 29.700 0.167 0.000 0.970 129 E HN 0.476 nan 8.360 nan 0.000 0.486 130 G N 0.867 109.489 108.800 -0.297 0.000 2.159 130 G HA2 -0.241 3.739 3.960 0.033 0.000 0.227 130 G HA3 -0.241 3.739 3.960 0.033 0.000 0.227 130 G C -0.029 174.561 174.900 -0.518 0.000 0.986 130 G CA -0.191 44.663 45.100 -0.410 0.000 0.651 130 G HN 0.137 nan 8.290 nan 0.000 0.523 131 F N -0.070 119.844 119.950 -0.061 0.000 2.440 131 F HA 0.696 5.243 4.527 0.033 0.000 0.328 131 F C 0.791 176.507 175.800 -0.139 0.000 1.070 131 F CA -1.236 56.703 58.000 -0.102 0.000 1.011 131 F CB 1.669 40.631 39.000 -0.062 0.000 1.226 131 F HN -0.047 nan 8.300 nan 0.000 0.491 132 V N 2.085 122.009 119.914 0.017 0.000 2.498 132 V HA 0.658 4.798 4.120 0.033 0.000 0.279 132 V C 0.051 176.101 176.094 -0.073 0.000 1.048 132 V CA -0.515 61.711 62.300 -0.123 0.000 0.967 132 V CB 0.772 32.511 31.823 -0.140 0.000 0.988 132 V HN 0.870 nan 8.190 nan 0.000 0.473 133 A N 5.780 128.475 122.820 -0.208 0.000 2.401 133 A HA 0.796 5.136 4.320 0.033 0.000 0.310 133 A C -1.174 176.461 177.584 0.084 0.000 1.075 133 A CA -0.625 51.388 52.037 -0.039 0.000 0.746 133 A CB 1.611 20.603 19.000 -0.012 0.000 1.277 133 A HN 0.979 nan 8.150 nan 0.000 0.425 134 W N 3.275 124.614 121.300 0.065 0.000 2.715 134 W HA 0.589 5.270 4.660 0.035 0.000 0.331 134 W C -2.532 174.102 176.519 0.192 0.000 1.031 134 W CA -0.477 57.010 57.345 0.236 0.000 1.237 134 W CB 1.682 31.344 29.460 0.337 0.000 1.378 134 W HN 0.515 nan 8.180 nan 0.000 0.454 135 V N 5.334 125.082 119.914 -0.275 0.000 2.638 135 V HA 0.524 4.664 4.120 0.033 0.000 0.306 135 V C 0.135 176.030 176.094 -0.332 0.000 1.052 135 V CA -0.412 61.764 62.300 -0.206 0.000 0.885 135 V CB 1.998 33.812 31.823 -0.016 0.000 0.999 135 V HN 0.548 nan 8.190 nan 0.000 0.424 136 T N 0.165 114.626 114.554 -0.154 0.000 2.896 136 T HA 0.821 5.191 4.350 0.033 0.000 0.297 136 T C -0.643 174.070 174.700 0.021 0.000 1.108 136 T CA -0.751 61.279 62.100 -0.116 0.000 1.004 136 T CB 2.225 71.005 68.868 -0.147 0.000 1.159 136 T HN 0.733 nan 8.240 nan 0.000 0.499 137 T N 1.355 115.876 114.554 -0.055 0.000 2.982 137 T HA 0.557 4.927 4.350 0.033 0.000 0.321 137 T C -1.133 173.511 174.700 -0.094 0.000 1.229 137 T CA -0.754 61.270 62.100 -0.127 0.000 1.044 137 T CB 1.255 69.749 68.868 -0.623 0.000 1.184 137 T HN 1.012 nan 8.240 nan 0.000 0.477 138 N N 2.520 121.175 118.700 -0.076 0.000 2.538 138 N HA 0.871 5.631 4.740 0.033 0.000 0.292 138 N C -0.686 174.796 175.510 -0.045 0.000 1.262 138 N CA -0.622 52.398 53.050 -0.050 0.000 0.976 138 N CB 1.049 39.508 38.487 -0.046 0.000 1.161 138 N HN 0.937 nan 8.380 nan 0.000 0.598 139 A N -1.399 121.415 122.820 -0.009 0.000 2.601 139 A HA 0.384 4.724 4.320 0.033 0.000 0.291 139 A C -1.035 176.566 177.584 0.030 0.000 1.075 139 A CA -0.870 51.184 52.037 0.029 0.000 0.671 139 A CB 0.610 19.659 19.000 0.082 0.000 1.277 139 A HN 0.818 nan 8.150 nan 0.000 0.417 140 E N 0.525 120.751 120.200 0.044 0.000 2.442 140 E HA 0.181 4.551 4.350 0.033 0.000 0.262 140 E C -2.432 174.194 176.600 0.044 0.000 1.004 140 E CA -1.064 55.360 56.400 0.039 0.000 0.928 140 E CB -0.455 29.275 29.700 0.049 0.000 0.937 140 E HN 0.202 nan 8.360 nan 0.000 0.446 141 P HA 0.018 nan 4.420 nan 0.000 0.263 141 P C -0.385 176.912 177.300 -0.005 0.000 1.195 141 P CA 0.459 63.579 63.100 0.033 0.000 0.762 141 P CB 0.377 32.111 31.700 0.058 0.000 0.799 142 D N 1.181 121.562 120.400 -0.032 0.000 2.460 142 D HA 0.089 4.749 4.640 0.033 0.000 0.263 142 D C -0.425 175.810 176.300 -0.108 0.000 1.209 142 D CA 0.442 54.386 54.000 -0.093 0.000 0.818 142 D CB 0.914 41.666 40.800 -0.080 0.000 1.239 142 D HN 0.071 nan 8.370 nan 0.000 0.530 143 V N 2.152 122.035 119.914 -0.053 0.000 2.555 143 V HA 0.402 4.542 4.120 0.033 0.000 0.302 143 V C 0.614 176.702 176.094 -0.010 0.000 1.038 143 V CA -1.180 61.102 62.300 -0.030 0.000 0.887 143 V CB 2.016 33.844 31.823 0.008 0.000 0.991 143 V HN -0.035 nan 8.190 nan 0.000 0.434 144 V N 2.823 122.727 119.914 -0.018 0.000 2.775 144 V HA 0.541 4.681 4.120 0.033 0.000 0.299 144 V C -1.962 174.118 176.094 -0.024 0.000 1.062 144 V CA -1.425 60.862 62.300 -0.022 0.000 1.063 144 V CB 0.727 32.531 31.823 -0.032 0.000 0.994 144 V HN 0.786 nan 8.190 nan 0.000 0.483 145 P HA 0.226 nan 4.420 nan 0.000 0.276 145 P C -0.581 176.471 177.300 -0.413 0.000 1.252 145 P CA -0.553 62.393 63.100 -0.257 0.000 0.802 145 P CB 0.712 32.266 31.700 -0.243 0.000 1.035 146 F N 1.281 120.697 119.950 -0.890 0.000 2.578 146 F HA 0.324 4.871 4.527 0.033 0.000 0.381 146 F C 1.451 177.022 175.800 -0.381 0.000 1.069 146 F CA 1.727 59.437 58.000 -0.483 0.000 1.231 146 F CB -0.611 38.177 39.000 -0.353 0.000 1.086 146 F HN 0.736 nan 8.300 nan 0.000 0.564 147 G N 3.415 111.598 108.800 -1.028 0.000 2.176 147 G HA2 -0.150 3.829 3.960 0.033 0.000 0.253 147 G HA3 -0.150 3.829 3.960 0.033 0.000 0.253 147 G C 0.307 174.976 174.900 -0.386 0.000 0.979 147 G CA -0.024 44.611 45.100 -0.776 0.000 0.641 147 G HN 1.353 nan 8.290 nan 0.000 0.530 148 G N -0.875 107.743 108.800 -0.304 0.000 2.489 148 G HA2 0.688 4.668 3.960 0.033 0.000 0.327 148 G HA3 0.688 4.668 3.960 0.033 0.000 0.327 148 G C 0.523 175.356 174.900 -0.112 0.000 1.189 148 G CA -0.063 44.932 45.100 -0.174 0.000 0.962 148 G HN 0.876 nan 8.290 nan 0.000 0.486 149 R N -0.830 119.634 120.500 -0.060 0.000 2.476 149 R HA 0.346 4.706 4.340 0.033 0.000 0.276 149 R C -0.496 175.826 176.300 0.037 0.000 0.941 149 R CA -0.217 55.875 56.100 -0.014 0.000 1.088 149 R CB 0.597 30.891 30.300 -0.011 0.000 1.216 149 R HN 0.299 nan 8.270 nan 0.000 0.533 150 E N 1.793 122.008 120.200 0.026 0.000 2.277 150 E HA 0.303 4.673 4.350 0.033 0.000 0.266 150 E C -1.059 175.558 176.600 0.027 0.000 0.901 150 E CA -0.968 55.473 56.400 0.068 0.000 0.782 150 E CB 2.063 31.797 29.700 0.058 0.000 1.228 150 E HN 0.072 nan 8.360 nan 0.000 0.424 151 K N 0.636 121.045 120.400 0.015 0.000 2.448 151 K HA 0.237 4.577 4.320 0.033 0.000 0.278 151 K C 0.340 176.952 176.600 0.019 0.000 1.009 151 K CA 0.386 56.658 56.287 -0.025 0.000 0.995 151 K CB 0.547 32.999 32.500 -0.080 0.000 0.917 151 K HN 0.550 nan 8.250 nan 0.000 0.481 152 A N 3.808 126.650 122.820 0.037 0.000 2.150 152 A HA 0.256 4.595 4.320 0.033 0.000 0.191 152 A C -0.049 177.599 177.584 0.108 0.000 1.591 152 A CA -0.099 51.983 52.037 0.075 0.000 1.142 152 A CB 0.587 19.632 19.000 0.076 0.000 1.326 152 A HN 0.516 nan 8.150 nan 0.000 0.470 153 L N -0.656 120.620 121.223 0.089 0.000 2.393 153 L HA 0.668 5.028 4.340 0.033 0.000 0.260 153 L C 0.657 177.558 176.870 0.051 0.000 1.002 153 L CA -1.022 53.869 54.840 0.085 0.000 0.818 153 L CB 2.000 44.129 42.059 0.117 0.000 1.369 153 L HN 0.243 nan 8.230 nan 0.000 0.412 154 G N -0.821 108.004 108.800 0.041 0.000 2.616 154 G HA2 0.299 4.279 3.960 0.033 0.000 0.268 154 G HA3 0.299 4.279 3.960 0.033 0.000 0.268 154 G C 0.977 175.892 174.900 0.024 0.000 1.213 154 G CA 0.336 45.453 45.100 0.030 0.000 0.926 154 G HN 0.742 nan 8.290 nan 0.000 0.523 155 T N -1.621 112.944 114.554 0.017 0.000 3.098 155 T HA -0.122 4.247 4.350 0.033 0.000 0.266 155 T C 0.924 175.633 174.700 0.015 0.000 1.145 155 T CA 0.467 62.569 62.100 0.003 0.000 1.092 155 T CB -0.434 68.427 68.868 -0.011 0.000 0.908 155 T HN 0.485 nan 8.240 nan 0.000 0.526 156 N N 2.637 121.349 118.700 0.021 0.000 2.780 156 N HA -0.098 4.662 4.740 0.033 0.000 0.296 156 N C -2.557 172.954 175.510 0.002 0.000 1.074 156 N CA 0.705 53.760 53.050 0.008 0.000 0.806 156 N CB -0.381 38.111 38.487 0.009 0.000 0.966 156 N HN 0.479 nan 8.380 nan 0.000 0.585 157 P HA 0.294 nan 4.420 nan 0.000 0.276 157 P C -0.359 176.912 177.300 -0.049 0.000 1.252 157 P CA -0.609 62.489 63.100 -0.003 0.000 0.802 157 P CB 0.993 32.709 31.700 0.027 0.000 1.035 158 L N -1.394 119.780 121.223 -0.082 0.000 2.388 158 L HA 0.974 5.334 4.340 0.033 0.000 0.264 158 L C -1.101 175.675 176.870 -0.157 0.000 0.998 158 L CA -1.150 53.543 54.840 -0.245 0.000 0.817 158 L CB 1.632 43.506 42.059 -0.309 0.000 1.338 158 L HN 0.452 nan 8.230 nan 0.000 0.414 159 A N 1.964 124.656 122.820 -0.213 0.000 2.454 159 A HA 0.914 5.254 4.320 0.033 0.000 0.302 159 A C -1.665 176.001 177.584 0.136 0.000 1.079 159 A CA -0.426 51.603 52.037 -0.013 0.000 0.731 159 A CB 1.488 20.476 19.000 -0.020 0.000 1.299 159 A HN 0.889 nan 8.150 nan 0.000 0.413 160 F N 0.641 120.652 119.950 0.101 0.000 2.601 160 F HA 0.759 5.306 4.527 0.033 0.000 0.309 160 F C -0.332 175.567 175.800 0.165 0.000 1.089 160 F CA 0.140 58.279 58.000 0.231 0.000 0.940 160 F CB 1.979 41.185 39.000 0.344 0.000 1.273 160 F HN 1.102 nan 8.300 nan 0.000 0.450 161 A N 3.180 125.687 122.820 -0.523 0.000 2.594 161 A HA 0.995 5.335 4.320 0.033 0.000 0.295 161 A C -1.930 175.421 177.584 -0.390 0.000 1.071 161 A CA -0.209 51.662 52.037 -0.277 0.000 0.685 161 A CB 1.458 20.413 19.000 -0.075 0.000 1.285 161 A HN 1.869 nan 8.150 nan 0.000 0.405 162 A N 1.590 124.367 122.820 -0.072 0.000 2.566 162 A HA 0.879 5.219 4.320 0.033 0.000 0.297 162 A C -3.310 174.390 177.584 0.192 0.000 1.059 162 A CA -1.305 50.785 52.037 0.088 0.000 0.691 162 A CB 1.588 20.739 19.000 0.251 0.000 1.282 162 A HN 0.600 nan 8.150 nan 0.000 0.401 163 P HA 0.535 nan 4.420 nan 0.000 0.275 163 P C -0.378 177.011 177.300 0.147 0.000 1.228 163 P CA 0.103 63.298 63.100 0.158 0.000 0.786 163 P CB 1.737 33.506 31.700 0.114 0.000 0.927 164 A N 3.489 126.327 122.820 0.029 0.000 2.556 164 A HA 0.621 4.960 4.320 0.033 0.000 0.294 164 A C -2.205 175.256 177.584 -0.205 0.000 1.091 164 A CA -1.453 50.539 52.037 -0.076 0.000 0.704 164 A CB 0.775 19.758 19.000 -0.029 0.000 1.300 164 A HN 0.176 nan 8.150 nan 0.000 0.406 165 P HA -0.123 nan 4.420 nan 0.000 0.217 165 P C 0.915 178.002 177.300 -0.355 0.000 1.150 165 P CA 1.393 64.356 63.100 -0.229 0.000 0.832 165 P CB 0.263 31.854 31.700 -0.182 0.000 0.787 166 Q N -1.276 118.133 119.800 -0.652 0.000 2.378 166 Q HA 0.275 4.635 4.340 0.033 0.000 0.205 166 Q C 1.184 176.723 176.000 -0.767 0.000 0.954 166 Q CA 0.947 56.238 55.803 -0.854 0.000 0.901 166 Q CB -0.083 27.716 28.738 -1.564 0.000 0.981 166 Q HN 0.233 nan 8.270 nan 0.000 0.483 167 G N -0.913 107.467 108.800 -0.700 0.000 2.351 167 G HA2 0.183 4.163 3.960 0.033 0.000 0.279 167 G HA3 0.183 4.163 3.960 0.033 0.000 0.279 167 G C -1.746 173.100 174.900 -0.090 0.000 1.297 167 G CA -1.047 43.873 45.100 -0.301 0.000 0.886 167 G HN -0.057 nan 8.290 nan 0.000 0.493 168 I N 1.563 122.205 120.570 0.121 0.000 2.330 168 I HA 0.394 4.584 4.170 0.033 0.000 0.289 168 I C 0.379 176.694 176.117 0.331 0.000 1.001 168 I CA -0.505 60.909 61.300 0.189 0.000 1.193 168 I CB 0.943 39.009 38.000 0.111 0.000 1.345 168 I HN 0.556 nan 8.210 nan 0.000 0.461 169 L N 8.022 129.477 121.223 0.386 0.000 2.361 169 L HA 0.368 4.728 4.340 0.033 0.000 0.278 169 L C -0.819 176.160 176.870 0.182 0.000 1.113 169 L CA -0.010 55.010 54.840 0.300 0.000 0.849 169 L CB 0.653 42.883 42.059 0.285 0.000 1.155 169 L HN 0.324 nan 8.230 nan 0.000 0.452 170 V N 5.295 125.292 119.914 0.138 0.000 2.524 170 V HA 0.604 4.744 4.120 0.033 0.000 0.297 170 V C -0.057 176.097 176.094 0.101 0.000 1.035 170 V CA -0.519 61.844 62.300 0.105 0.000 0.867 170 V CB 1.476 33.335 31.823 0.060 0.000 1.004 170 V HN 0.883 nan 8.190 nan 0.000 0.426 171 A N 3.243 126.154 122.820 0.151 0.000 2.317 171 A HA 0.857 5.197 4.320 0.033 0.000 0.327 171 A C -0.838 176.800 177.584 0.089 0.000 1.178 171 A CA -0.406 51.710 52.037 0.130 0.000 0.817 171 A CB 1.259 20.377 19.000 0.197 0.000 1.189 171 A HN 0.896 nan 8.150 nan 0.000 0.489 172 D N 1.126 121.550 120.400 0.039 0.000 2.602 172 D HA 0.542 5.202 4.640 0.033 0.000 0.245 172 D C -1.215 175.081 176.300 -0.006 0.000 1.325 172 D CA -0.208 53.790 54.000 -0.005 0.000 0.952 172 D CB 0.840 41.609 40.800 -0.051 0.000 1.317 172 D HN 0.640 nan 8.370 nan 0.000 0.577 173 L N 1.150 122.371 121.223 -0.004 0.000 2.513 173 L HA 0.971 5.331 4.340 0.033 0.000 0.261 173 L C -0.774 176.090 176.870 -0.010 0.000 0.945 173 L CA -1.229 53.607 54.840 -0.006 0.000 0.848 173 L CB 1.614 43.680 42.059 0.011 0.000 1.334 173 L HN 0.316 nan 8.230 nan 0.000 0.407 174 A N 1.207 124.014 122.820 -0.022 0.000 2.371 174 A HA 0.544 4.884 4.320 0.033 0.000 0.257 174 A C 1.124 178.695 177.584 -0.022 0.000 1.089 174 A CA 0.242 52.267 52.037 -0.020 0.000 0.794 174 A CB 0.466 19.438 19.000 -0.048 0.000 1.029 174 A HN 1.013 nan 8.150 nan 0.000 0.488 175 T N -0.674 113.877 114.554 -0.006 0.000 3.148 175 T HA 0.119 4.489 4.350 0.033 0.000 0.253 175 T C 0.813 175.517 174.700 0.006 0.000 1.134 175 T CA 0.565 62.671 62.100 0.010 0.000 1.051 175 T CB -0.699 68.186 68.868 0.028 0.000 0.959 175 T HN 0.814 nan 8.240 nan 0.000 0.525 176 S N 0.748 116.432 115.700 -0.026 0.000 2.693 176 S HA 0.399 4.889 4.470 0.033 0.000 0.276 176 S C 0.994 175.538 174.600 -0.093 0.000 1.192 176 S CA -0.964 57.212 58.200 -0.040 0.000 0.994 176 S CB 1.440 64.601 63.200 -0.066 0.000 1.012 176 S HN 0.046 nan 8.310 nan 0.000 0.550 177 E N 0.532 120.677 120.200 -0.091 0.000 2.114 177 E HA -0.117 4.253 4.350 0.033 0.000 0.199 177 E C 0.748 177.121 176.600 -0.378 0.000 1.008 177 E CA 1.438 57.761 56.400 -0.129 0.000 0.810 177 E CB -0.144 29.544 29.700 -0.020 0.000 0.739 177 E HN 0.592 nan 8.360 nan 0.000 0.456 178 S N -1.793 113.568 115.700 -0.566 0.000 2.588 178 S HA 0.606 5.096 4.470 0.033 0.000 0.275 178 S C -1.222 173.073 174.600 -0.509 0.000 1.130 178 S CA -0.251 57.438 58.200 -0.851 0.000 0.855 178 S CB 1.760 63.711 63.200 -2.081 0.000 1.116 178 S HN 0.161 nan 8.310 nan 0.000 0.472 179 A N 2.431 125.006 122.820 -0.409 0.000 2.304 179 A HA 0.525 4.864 4.320 0.033 0.000 0.271 179 A C 0.964 178.353 177.584 -0.325 0.000 1.091 179 A CA -0.416 51.485 52.037 -0.227 0.000 0.812 179 A CB 0.064 19.038 19.000 -0.044 0.000 1.056 179 A HN 1.001 nan 8.150 nan 0.000 0.489 180 M N 2.144 121.552 119.600 -0.321 0.000 2.296 180 M HA 0.026 4.526 4.480 0.033 0.000 0.265 180 M C 1.803 177.595 176.300 -0.846 0.000 1.064 180 M CA 2.086 57.035 55.300 -0.585 0.000 1.109 180 M CB -0.796 31.452 32.600 -0.587 0.000 1.396 180 M HN 0.818 nan 8.290 nan 0.000 0.430 181 G N -0.259 108.255 108.800 -0.477 0.000 2.448 181 G HA2 -0.216 3.764 3.960 0.033 0.000 0.219 181 G HA3 -0.216 3.764 3.960 0.033 0.000 0.219 181 G C 1.626 176.424 174.900 -0.170 0.000 1.127 181 G CA 0.810 45.735 45.100 -0.292 0.000 0.766 181 G HN 0.506 nan 8.290 nan 0.000 0.552 182 K N -0.132 120.161 120.400 -0.179 0.000 2.217 182 K HA 0.088 4.428 4.320 0.033 0.000 0.202 182 K C 2.458 179.090 176.600 0.054 0.000 1.051 182 K CA 0.508 56.773 56.287 -0.038 0.000 0.952 182 K CB 0.015 32.438 32.500 -0.129 0.000 0.736 182 K HN 0.217 nan 8.250 nan 0.000 0.453 183 V N 0.846 120.698 119.914 -0.103 0.000 2.379 183 V HA -0.197 3.943 4.120 0.033 0.000 0.245 183 V C 1.893 177.976 176.094 -0.018 0.000 1.044 183 V CA 1.552 63.828 62.300 -0.040 0.000 1.036 183 V CB -0.482 31.223 31.823 -0.197 0.000 0.664 183 V HN 0.125 nan 8.190 nan 0.000 0.453 184 F N -0.326 119.584 119.950 -0.067 0.000 2.134 184 F HA -0.128 4.422 4.527 0.038 0.000 0.299 184 F C 2.117 177.883 175.800 -0.055 0.000 1.097 184 F CA 1.004 58.947 58.000 -0.095 0.000 1.264 184 F CB -1.247 37.678 39.000 -0.124 0.000 1.001 184 F HN 0.114 nan 8.300 nan 0.000 0.479 185 L N 0.582 121.901 121.223 0.160 0.000 2.046 185 L HA -0.096 4.264 4.340 0.033 0.000 0.208 185 L C 2.408 179.323 176.870 0.074 0.000 1.077 185 L CA 1.929 56.831 54.840 0.103 0.000 0.747 185 L CB -1.244 40.869 42.059 0.090 0.000 0.896 185 L HN 0.061 nan 8.230 nan 0.000 0.432 186 A N -0.483 122.379 122.820 0.070 0.000 1.940 186 A HA -0.234 4.106 4.320 0.033 0.000 0.219 186 A C 2.403 179.975 177.584 -0.019 0.000 1.176 186 A CA 1.845 53.901 52.037 0.031 0.000 0.631 186 A CB -0.541 18.477 19.000 0.030 0.000 0.814 186 A HN 0.518 nan 8.150 nan 0.000 0.446 187 R N -0.527 119.932 120.500 -0.068 0.000 2.081 187 R HA -0.107 4.253 4.340 0.033 0.000 0.235 187 R C 2.004 178.315 176.300 0.018 0.000 1.131 187 R CA 1.381 57.370 56.100 -0.184 0.000 0.960 187 R CB -0.284 29.861 30.300 -0.259 0.000 0.856 187 R HN 0.474 nan 8.270 nan 0.000 0.436 188 E N 0.870 121.096 120.200 0.043 0.000 2.106 188 E HA -0.137 4.233 4.350 0.033 0.000 0.192 188 E C 1.580 178.210 176.600 0.050 0.000 0.984 188 E CA 1.181 57.613 56.400 0.054 0.000 0.806 188 E CB 0.016 29.743 29.700 0.045 0.000 0.750 188 E HN 0.333 nan 8.360 nan 0.000 0.458 189 K N -0.382 120.045 120.400 0.045 0.000 2.418 189 K HA 0.092 4.431 4.320 0.033 0.000 0.195 189 K C 0.747 177.371 176.600 0.040 0.000 1.035 189 K CA 0.528 56.840 56.287 0.041 0.000 1.003 189 K CB 0.364 32.887 32.500 0.039 0.000 0.793 189 K HN 0.180 nan 8.250 nan 0.000 0.494 190 G N 2.688 111.518 108.800 0.050 0.000 2.272 190 G HA2 -0.259 3.721 3.960 0.033 0.000 0.280 190 G HA3 -0.259 3.721 3.960 0.033 0.000 0.280 190 G C -0.643 174.278 174.900 0.035 0.000 1.067 190 G CA 0.192 45.329 45.100 0.062 0.000 0.902 190 G HN 0.380 nan 8.290 nan 0.000 0.500 191 E N -0.492 119.717 120.200 0.014 0.000 2.299 191 E HA 0.621 4.991 4.350 0.033 0.000 0.265 191 E C 0.305 176.887 176.600 -0.031 0.000 0.911 191 E CA -1.273 55.123 56.400 -0.007 0.000 0.789 191 E CB 1.484 31.177 29.700 -0.012 0.000 1.246 191 E HN 0.106 nan 8.360 nan 0.000 0.427 192 R N 1.166 121.636 120.500 -0.051 0.000 2.577 192 R HA 0.491 4.851 4.340 0.033 0.000 0.269 192 R C 0.268 176.473 176.300 -0.158 0.000 1.084 192 R CA -0.331 55.721 56.100 -0.081 0.000 1.163 192 R CB 0.217 30.471 30.300 -0.076 0.000 1.100 192 R HN 0.602 nan 8.270 nan 0.000 0.547 193 I N -1.831 118.604 120.570 -0.224 0.000 2.957 193 I HA 0.546 4.735 4.170 0.033 0.000 0.310 193 I C -2.445 173.329 176.117 -0.572 0.000 1.063 193 I CA -3.206 57.810 61.300 -0.473 0.000 1.033 193 I CB 2.173 39.929 38.000 -0.407 0.000 1.230 193 I HN 0.155 nan 8.210 nan 0.000 0.447 194 P HA 0.136 nan 4.420 nan 0.000 0.267 194 P C -2.041 174.974 177.300 -0.475 0.000 1.205 194 P CA -0.985 61.682 63.100 -0.721 0.000 0.765 194 P CB 0.116 31.227 31.700 -0.983 0.000 0.828 195 P HA -0.134 nan 4.420 nan 0.000 0.228 195 P C 0.824 178.121 177.300 -0.005 0.000 1.151 195 P CA 1.140 64.189 63.100 -0.086 0.000 0.770 195 P CB -0.019 31.646 31.700 -0.057 0.000 0.786 196 S N -3.194 112.511 115.700 0.007 0.000 2.527 196 S HA -0.022 4.468 4.470 0.033 0.000 0.222 196 S C 1.603 176.363 174.600 0.266 0.000 0.985 196 S CA -0.321 57.951 58.200 0.119 0.000 0.921 196 S CB -0.978 62.297 63.200 0.123 0.000 0.772 196 S HN 0.024 nan 8.310 nan 0.000 0.529 197 W N 2.725 124.025 121.300 0.001 0.000 2.379 197 W HA 0.431 5.111 4.660 0.033 0.000 0.307 197 W C 1.433 177.944 176.519 -0.013 0.000 1.200 197 W CA 0.476 57.816 57.345 -0.009 0.000 1.297 197 W CB -1.153 28.293 29.460 -0.024 0.000 1.140 197 W HN 0.507 nan 8.180 nan 0.000 0.507 198 G N -1.810 107.129 108.800 0.232 0.000 2.663 198 G HA2 0.517 4.497 3.960 0.033 0.000 0.299 198 G HA3 0.517 4.497 3.960 0.033 0.000 0.299 198 G C -1.558 173.402 174.900 0.100 0.000 1.372 198 G CA -0.159 45.017 45.100 0.126 0.000 0.781 198 G HN 0.102 nan 8.290 nan 0.000 0.491 199 V N -1.576 118.393 119.914 0.090 0.000 3.001 199 V HA 0.810 4.950 4.120 0.033 0.000 0.314 199 V C -0.346 175.831 176.094 0.137 0.000 1.099 199 V CA -0.697 61.662 62.300 0.098 0.000 0.989 199 V CB 1.676 33.554 31.823 0.092 0.000 1.040 199 V HN 0.968 nan 8.190 nan 0.000 0.434 200 D N 1.851 122.323 120.400 0.120 0.000 2.414 200 D HA 0.191 4.851 4.640 0.033 0.000 0.259 200 D C 1.209 177.602 176.300 0.154 0.000 1.269 200 D CA -0.249 53.832 54.000 0.135 0.000 1.028 200 D CB 0.334 41.181 40.800 0.078 0.000 1.093 200 D HN 0.753 nan 8.370 nan 0.000 0.545 201 R N -0.963 119.574 120.500 0.062 0.000 2.328 201 R HA -0.044 4.316 4.340 0.033 0.000 0.207 201 R C 0.200 176.444 176.300 -0.093 0.000 1.056 201 R CA 0.768 56.779 56.100 -0.148 0.000 1.016 201 R CB -0.352 29.778 30.300 -0.284 0.000 0.872 201 R HN 0.311 nan 8.270 nan 0.000 0.471 202 E N 0.300 120.492 120.200 -0.014 0.000 2.501 202 E HA 0.117 4.486 4.350 0.033 0.000 0.201 202 E C 0.833 177.443 176.600 0.017 0.000 1.016 202 E CA 0.407 56.801 56.400 -0.010 0.000 0.920 202 E CB 1.092 30.788 29.700 -0.008 0.000 1.023 202 E HN 0.585 nan 8.360 nan 0.000 0.474 203 G N 1.308 110.138 108.800 0.049 0.000 2.143 203 G HA2 -0.254 3.725 3.960 0.033 0.000 0.249 203 G HA3 -0.254 3.725 3.960 0.033 0.000 0.249 203 G C 0.328 175.255 174.900 0.044 0.000 0.981 203 G CA 0.521 45.654 45.100 0.055 0.000 0.665 203 G HN 0.210 nan 8.290 nan 0.000 0.528 204 S N 1.445 117.171 115.700 0.043 0.000 2.525 204 S HA 0.628 5.118 4.470 0.033 0.000 0.290 204 S C -2.162 172.464 174.600 0.044 0.000 1.152 204 S CA -1.081 57.140 58.200 0.035 0.000 1.072 204 S CB 2.121 65.336 63.200 0.025 0.000 1.027 204 S HN 0.157 nan 8.310 nan 0.000 0.500 205 P HA 0.207 nan 4.420 nan 0.000 0.269 205 P C -0.486 176.833 177.300 0.031 0.000 1.209 205 P CA 0.055 63.179 63.100 0.039 0.000 0.776 205 P CB 0.552 32.270 31.700 0.030 0.000 0.876 206 T N 0.356 114.929 114.554 0.032 0.000 2.956 206 T HA 0.311 4.681 4.350 0.033 0.000 0.312 206 T C -0.370 174.328 174.700 -0.003 0.000 1.151 206 T CA -0.564 61.549 62.100 0.021 0.000 1.024 206 T CB 0.691 69.584 68.868 0.042 0.000 1.140 206 T HN 0.401 nan 8.240 nan 0.000 0.473 207 D N 1.926 122.311 120.400 -0.024 0.000 2.363 207 D HA 0.150 4.810 4.640 0.033 0.000 0.214 207 D C 0.021 176.293 176.300 -0.046 0.000 1.093 207 D CA -0.203 53.757 54.000 -0.067 0.000 0.837 207 D CB 0.263 41.013 40.800 -0.083 0.000 0.948 207 D HN 0.390 nan 8.370 nan 0.000 0.507 208 D N 1.669 122.069 120.400 -0.001 0.000 2.396 208 D HA 0.134 4.794 4.640 0.033 0.000 0.225 208 D C -1.414 174.905 176.300 0.031 0.000 1.121 208 D CA -2.305 51.713 54.000 0.030 0.000 0.853 208 D CB 2.023 42.862 40.800 0.065 0.000 1.043 208 D HN -0.105 nan 8.370 nan 0.000 0.500 209 P HA -0.167 nan 4.420 nan 0.000 0.221 209 P C 0.895 178.161 177.300 -0.057 0.000 1.145 209 P CA 0.954 64.022 63.100 -0.053 0.000 0.795 209 P CB 0.248 31.877 31.700 -0.118 0.000 0.775 210 H N -0.819 118.294 119.070 0.071 0.000 2.547 210 H HA 0.128 4.704 4.556 0.032 0.000 0.272 210 H C 1.652 177.026 175.328 0.077 0.000 0.989 210 H CA 0.792 56.885 56.048 0.075 0.000 1.214 210 H CB 0.105 29.900 29.762 0.055 0.000 1.389 210 H HN 0.163 nan 8.280 nan 0.000 0.577 211 R N 0.558 121.158 120.500 0.167 0.000 2.509 211 R HA 0.170 4.530 4.340 0.033 0.000 0.300 211 R C -0.369 176.010 176.300 0.130 0.000 0.985 211 R CA -0.078 56.103 56.100 0.134 0.000 1.092 211 R CB 0.692 31.055 30.300 0.104 0.000 1.237 211 R HN -0.121 nan 8.270 nan 0.000 0.546 212 V N 2.114 122.100 119.914 0.121 0.000 2.508 212 V HA -0.049 4.091 4.120 0.033 0.000 0.281 212 V C 0.447 176.636 176.094 0.158 0.000 1.041 212 V CA 0.216 62.585 62.300 0.115 0.000 1.016 212 V CB 0.913 32.778 31.823 0.070 0.000 0.984 212 V HN 0.273 nan 8.190 nan 0.000 0.478 213 Y N 5.397 125.724 120.300 0.045 0.000 2.314 213 Y HA 0.600 5.169 4.550 0.032 0.000 0.294 213 Y C 0.854 176.775 175.900 0.035 0.000 1.139 213 Y CA 0.570 58.696 58.100 0.043 0.000 1.162 213 Y CB 0.245 38.728 38.460 0.038 0.000 1.121 213 Y HN 0.571 nan 8.280 nan 0.000 0.529 214 A N 0.491 123.174 122.820 -0.229 0.000 2.454 214 A HA 0.632 4.972 4.320 0.033 0.000 0.302 214 A C -1.471 176.057 177.584 -0.094 0.000 1.079 214 A CA -0.765 51.094 52.037 -0.297 0.000 0.731 214 A CB 0.923 19.741 19.000 -0.303 0.000 1.299 214 A HN 0.275 nan 8.150 nan 0.000 0.413 215 L N 0.751 121.919 121.223 -0.092 0.000 2.387 215 L HA 0.606 4.966 4.340 0.033 0.000 0.266 215 L C 0.497 177.361 176.870 -0.010 0.000 1.059 215 L CA -0.689 54.128 54.840 -0.038 0.000 0.801 215 L CB 1.136 43.148 42.059 -0.079 0.000 1.223 215 L HN 0.772 nan 8.230 nan 0.000 0.456 216 R N 1.200 121.714 120.500 0.022 0.000 2.668 216 R HA 0.430 4.790 4.340 0.033 0.000 0.279 216 R C -2.470 173.857 176.300 0.045 0.000 0.976 216 R CA -1.736 54.391 56.100 0.045 0.000 0.978 216 R CB 1.310 31.656 30.300 0.076 0.000 1.133 216 R HN 0.353 nan 8.270 nan 0.000 0.484 217 P HA -0.022 nan 4.420 nan 0.000 0.271 217 P C -0.618 176.726 177.300 0.073 0.000 1.218 217 P CA -0.459 62.695 63.100 0.091 0.000 0.780 217 P CB 0.678 32.477 31.700 0.164 0.000 0.901 218 L N 2.905 124.157 121.223 0.048 0.000 2.534 218 L HA 0.265 4.624 4.340 0.033 0.000 0.271 218 L C 1.298 178.189 176.870 0.036 0.000 1.178 218 L CA 1.224 56.084 54.840 0.033 0.000 0.907 218 L CB -1.171 40.898 42.059 0.016 0.000 1.164 218 L HN 0.798 nan 8.230 nan 0.000 0.482 219 G N 3.701 112.524 108.800 0.038 0.000 2.356 219 G HA2 -0.023 3.957 3.960 0.033 0.000 0.296 219 G HA3 -0.023 3.957 3.960 0.033 0.000 0.296 219 G C 1.051 175.940 174.900 -0.018 0.000 1.022 219 G CA 0.757 45.867 45.100 0.016 0.000 0.961 219 G HN 1.878 nan 8.290 nan 0.000 0.510 220 G N -0.018 108.801 108.800 0.032 0.000 2.602 220 G HA2 -0.298 3.682 3.960 0.033 0.000 0.310 220 G HA3 -0.298 3.682 3.960 0.033 0.000 0.310 220 G C -0.095 174.713 174.900 -0.153 0.000 1.183 220 G CA 1.264 46.367 45.100 0.005 0.000 0.979 220 G HN 1.040 nan 8.290 nan 0.000 0.545 221 P HA -0.090 nan 4.420 nan 0.000 0.216 221 P C 1.529 178.793 177.300 -0.060 0.000 1.150 221 P CA 2.280 65.125 63.100 -0.424 0.000 0.837 221 P CB -0.197 31.080 31.700 -0.706 0.000 0.786 222 K N -0.244 120.101 120.400 -0.091 0.000 2.025 222 K HA -0.044 4.295 4.320 0.033 0.000 0.207 222 K C 2.566 179.172 176.600 0.010 0.000 1.049 222 K CA 1.647 57.911 56.287 -0.038 0.000 0.933 222 K CB -0.974 31.499 32.500 -0.045 0.000 0.714 222 K HN 0.171 nan 8.250 nan 0.000 0.438 223 G N 0.520 109.343 108.800 0.038 0.000 2.422 223 G HA2 -0.279 3.701 3.960 0.033 0.000 0.218 223 G HA3 -0.279 3.701 3.960 0.033 0.000 0.218 223 G C 1.391 176.361 174.900 0.117 0.000 1.140 223 G CA 0.568 45.706 45.100 0.063 0.000 0.775 223 G HN 0.304 nan 8.290 nan 0.000 0.545 224 Y N 2.078 122.389 120.300 0.019 0.000 2.200 224 Y HA 0.100 4.670 4.550 0.033 0.000 0.290 224 Y C 2.756 178.676 175.900 0.034 0.000 1.137 224 Y CA 1.041 59.171 58.100 0.050 0.000 1.163 224 Y CB -0.604 37.920 38.460 0.107 0.000 0.988 224 Y HN 0.217 nan 8.280 nan 0.000 0.518 225 A N 0.599 123.321 122.820 -0.165 0.000 1.902 225 A HA -0.121 4.219 4.320 0.033 0.000 0.217 225 A C 2.338 179.839 177.584 -0.138 0.000 1.181 225 A CA 1.767 53.649 52.037 -0.258 0.000 0.623 225 A CB -1.145 17.772 19.000 -0.138 0.000 0.818 225 A HN 0.554 nan 8.150 nan 0.000 0.443 226 L N -0.866 120.328 121.223 -0.048 0.000 2.093 226 L HA -0.167 4.192 4.340 0.033 0.000 0.208 226 L C 3.055 179.929 176.870 0.007 0.000 1.085 226 L CA 0.932 55.775 54.840 0.004 0.000 0.755 226 L CB -0.511 41.569 42.059 0.036 0.000 0.904 226 L HN 0.438 nan 8.230 nan 0.000 0.435 227 A N 0.066 122.886 122.820 -0.001 0.000 1.933 227 A HA -0.141 4.199 4.320 0.033 0.000 0.218 227 A C 2.248 179.819 177.584 -0.022 0.000 1.175 227 A CA 1.299 53.343 52.037 0.012 0.000 0.628 227 A CB -0.570 18.467 19.000 0.062 0.000 0.814 227 A HN 0.354 nan 8.150 nan 0.000 0.444 228 L N -0.774 120.392 121.223 -0.095 0.000 2.093 228 L HA -0.108 4.252 4.340 0.033 0.000 0.208 228 L C 2.572 179.401 176.870 -0.069 0.000 1.085 228 L CA 1.126 55.900 54.840 -0.110 0.000 0.755 228 L CB -0.394 41.527 42.059 -0.231 0.000 0.904 228 L HN 0.557 nan 8.230 nan 0.000 0.435 229 L N -0.666 120.526 121.223 -0.052 0.000 2.017 229 L HA -0.195 4.165 4.340 0.033 0.000 0.208 229 L C 2.454 179.332 176.870 0.014 0.000 1.073 229 L CA 1.251 56.083 54.840 -0.014 0.000 0.745 229 L CB -0.075 42.001 42.059 0.029 0.000 0.894 229 L HN -0.042 nan 8.230 nan 0.000 0.432 230 V N 0.149 120.083 119.914 0.033 0.000 2.407 230 V HA -0.259 3.881 4.120 0.033 0.000 0.248 230 V C 2.541 178.631 176.094 -0.007 0.000 1.055 230 V CA 1.967 64.282 62.300 0.025 0.000 1.049 230 V CB -0.522 31.308 31.823 0.013 0.000 0.662 230 V HN 0.514 nan 8.190 nan 0.000 0.455 231 E N 0.246 120.436 120.200 -0.015 0.000 2.072 231 E HA -0.157 4.212 4.350 0.033 0.000 0.191 231 E C 2.059 178.638 176.600 -0.036 0.000 0.985 231 E CA 1.458 57.845 56.400 -0.022 0.000 0.801 231 E CB -0.328 29.364 29.700 -0.013 0.000 0.750 231 E HN 0.355 nan 8.360 nan 0.000 0.452 232 V N 0.562 120.449 119.914 -0.047 0.000 2.295 232 V HA -0.250 3.890 4.120 0.033 0.000 0.246 232 V C 2.447 178.486 176.094 -0.092 0.000 1.049 232 V CA 1.778 64.041 62.300 -0.063 0.000 1.024 232 V CB -0.497 31.284 31.823 -0.071 0.000 0.648 232 V HN 0.293 nan 8.190 nan 0.000 0.447 233 L N -0.253 120.889 121.223 -0.135 0.000 2.056 233 L HA -0.118 4.242 4.340 0.033 0.000 0.207 233 L C 2.535 179.363 176.870 -0.070 0.000 1.078 233 L CA 1.744 56.420 54.840 -0.273 0.000 0.749 233 L CB -0.550 41.234 42.059 -0.458 0.000 0.901 233 L HN 0.316 nan 8.230 nan 0.000 0.433 234 S N -0.623 115.080 115.700 0.006 0.000 2.406 234 S HA 0.026 4.516 4.470 0.033 0.000 0.224 234 S C 1.722 176.319 174.600 -0.005 0.000 1.030 234 S CA 0.919 59.153 58.200 0.055 0.000 0.958 234 S CB 0.052 63.268 63.200 0.027 0.000 0.811 234 S HN 0.559 nan 8.310 nan 0.000 0.489 235 G N 1.039 109.821 108.800 -0.030 0.000 2.808 235 G HA2 0.096 4.076 3.960 0.033 0.000 0.210 235 G HA3 0.096 4.076 3.960 0.033 0.000 0.210 235 G C 1.332 176.206 174.900 -0.043 0.000 1.177 235 G CA 0.351 45.421 45.100 -0.050 0.000 0.853 235 G HN 0.304 nan 8.290 nan 0.000 0.625 236 V N 1.304 121.195 119.914 -0.039 0.000 2.255 236 V HA -0.151 3.988 4.120 0.033 0.000 0.247 236 V C 2.716 178.795 176.094 -0.025 0.000 1.051 236 V CA 1.815 64.095 62.300 -0.033 0.000 1.018 236 V CB -0.585 31.219 31.823 -0.031 0.000 0.641 236 V HN 0.277 nan 8.190 nan 0.000 0.445 237 L N 0.764 121.973 121.223 -0.024 0.000 2.201 237 L HA -0.112 4.247 4.340 0.033 0.000 0.212 237 L C 2.541 179.424 176.870 0.021 0.000 1.105 237 L CA 2.530 57.366 54.840 -0.005 0.000 0.775 237 L CB -0.678 41.370 42.059 -0.018 0.000 0.913 237 L HN 0.626 nan 8.230 nan 0.000 0.440 238 T N -4.677 109.889 114.554 0.020 0.000 3.054 238 T HA 0.277 4.646 4.350 0.033 0.000 0.259 238 T C 1.513 176.202 174.700 -0.019 0.000 1.092 238 T CA 0.471 62.581 62.100 0.017 0.000 1.121 238 T CB 0.007 68.883 68.868 0.014 0.000 0.912 238 T HN 0.538 nan 8.240 nan 0.000 0.489 239 G N 1.017 109.799 108.800 -0.030 0.000 2.159 239 G HA2 0.052 4.032 3.960 0.033 0.000 0.227 239 G HA3 0.052 4.032 3.960 0.033 0.000 0.227 239 G C 0.331 175.196 174.900 -0.059 0.000 0.986 239 G CA -0.024 45.052 45.100 -0.040 0.000 0.651 239 G HN 1.055 nan 8.290 nan 0.000 0.523 240 A N 0.034 122.811 122.820 -0.072 0.000 2.301 240 A HA 0.862 5.202 4.320 0.033 0.000 0.287 240 A C 1.328 178.861 177.584 -0.086 0.000 1.274 240 A CA 0.590 52.569 52.037 -0.095 0.000 0.865 240 A CB -0.119 18.802 19.000 -0.132 0.000 1.324 240 A HN 1.773 nan 8.150 nan 0.000 0.508 241 G N -1.738 107.007 108.800 -0.093 0.000 2.544 241 G HA2 0.475 4.455 3.960 0.033 0.000 0.242 241 G HA3 0.475 4.455 3.960 0.033 0.000 0.242 241 G C -0.718 174.115 174.900 -0.111 0.000 1.247 241 G CA -0.088 44.955 45.100 -0.096 0.000 0.840 241 G HN 0.781 nan 8.290 nan 0.000 0.578 242 V N 2.230 122.055 119.914 -0.148 0.000 2.444 242 V HA 0.575 4.715 4.120 0.033 0.000 0.294 242 V C 1.034 176.985 176.094 -0.238 0.000 1.022 242 V CA 0.474 62.681 62.300 -0.154 0.000 0.850 242 V CB 0.285 32.028 31.823 -0.134 0.000 0.992 242 V HN 1.734 nan 8.190 nan 0.000 0.426 243 A N 4.495 127.242 122.820 -0.122 0.000 5.264 243 A HA -0.336 4.004 4.320 0.033 0.000 0.342 243 A C 1.782 179.314 177.584 -0.088 0.000 1.706 243 A CA 2.150 54.156 52.037 -0.053 0.000 0.706 243 A CB -1.709 17.340 19.000 0.082 0.000 1.455 243 A HN 1.532 nan 8.150 nan 0.000 0.402 244 H N 0.655 119.733 119.070 0.013 0.000 2.518 244 H HA 0.054 4.630 4.556 0.033 0.000 0.292 244 H C 1.847 177.179 175.328 0.007 0.000 1.068 244 H CA 1.935 57.992 56.048 0.014 0.000 1.275 244 H CB -1.239 28.535 29.762 0.019 0.000 1.375 244 H HN 1.000 nan 8.280 nan 0.000 0.563 245 G N 1.032 109.605 108.800 -0.379 0.000 2.813 245 G HA2 0.150 4.130 3.960 0.033 0.000 0.209 245 G HA3 0.150 4.130 3.960 0.033 0.000 0.209 245 G C 0.694 175.525 174.900 -0.114 0.000 1.150 245 G CA -0.321 44.651 45.100 -0.213 0.000 0.785 245 G HN 0.292 nan 8.290 nan 0.000 0.535 246 I N 1.888 122.399 120.570 -0.098 0.000 2.441 246 I HA 0.295 4.485 4.170 0.033 0.000 0.287 246 I C 1.215 177.304 176.117 -0.047 0.000 1.049 246 I CA -0.680 60.581 61.300 -0.066 0.000 1.381 246 I CB 1.256 39.223 38.000 -0.055 0.000 1.409 246 I HN 0.022 nan 8.210 nan 0.000 0.523 247 G N 5.892 114.655 108.800 -0.061 0.000 2.441 247 G HA2 0.186 4.165 3.960 0.033 0.000 0.243 247 G HA3 0.186 4.165 3.960 0.033 0.000 0.243 247 G C -0.035 174.817 174.900 -0.080 0.000 1.281 247 G CA -0.617 44.435 45.100 -0.079 0.000 0.854 247 G HN 0.617 nan 8.290 nan 0.000 0.560 248 R N 2.822 123.275 120.500 -0.079 0.000 2.242 248 R HA 0.112 4.471 4.340 0.033 0.000 0.334 248 R C 1.409 177.602 176.300 -0.179 0.000 1.071 248 R CA -0.415 55.655 56.100 -0.050 0.000 0.922 248 R CB 0.990 31.299 30.300 0.014 0.000 1.023 248 R HN 0.730 nan 8.270 nan 0.000 0.458 249 M N 2.596 122.094 119.600 -0.169 0.000 2.149 249 M HA -0.225 4.275 4.480 0.033 0.000 0.261 249 M C 0.568 176.509 176.300 -0.599 0.000 1.064 249 M CA 1.984 57.037 55.300 -0.411 0.000 1.102 249 M CB 0.137 32.517 32.600 -0.368 0.000 1.369 249 M HN 0.638 nan 8.290 nan 0.000 0.408 250 Y N -0.690 119.528 120.300 -0.136 0.000 2.503 250 Y HA 0.004 4.577 4.550 0.038 0.000 0.278 250 Y C 1.641 177.614 175.900 0.122 0.000 1.111 250 Y CA 0.531 58.641 58.100 0.018 0.000 1.270 250 Y CB 0.240 38.744 38.460 0.073 0.000 1.063 250 Y HN 0.294 nan 8.280 nan 0.000 0.548 251 D N -0.761 119.711 120.400 0.121 0.000 2.479 251 D HA 0.065 4.724 4.640 0.033 0.000 0.221 251 D C -0.166 176.176 176.300 0.069 0.000 1.104 251 D CA 0.359 54.469 54.000 0.184 0.000 0.849 251 D CB 0.406 41.310 40.800 0.173 0.000 1.072 251 D HN 0.354 nan 8.370 nan 0.000 0.502 252 E N 0.134 120.197 120.200 -0.229 0.000 2.145 252 E HA 0.217 4.587 4.350 0.033 0.000 0.262 252 E C -0.527 175.802 176.600 -0.450 0.000 0.883 252 E CA -0.503 55.787 56.400 -0.183 0.000 0.748 252 E CB 1.183 30.818 29.700 -0.107 0.000 1.140 252 E HN 0.067 nan 8.360 nan 0.000 0.417 253 W N 2.334 123.635 121.300 0.002 0.000 3.102 253 W HA 0.097 4.778 4.660 0.034 0.000 0.401 253 W C 1.016 177.522 176.519 -0.023 0.000 1.070 253 W CA -0.264 57.072 57.345 -0.013 0.000 1.921 253 W CB 0.503 29.960 29.460 -0.004 0.000 1.118 253 W HN 0.549 nan 8.180 nan 0.000 0.647 254 D N 1.070 121.517 120.400 0.078 0.000 2.301 254 D HA 0.018 4.678 4.640 0.033 0.000 0.206 254 D C 0.873 177.162 176.300 -0.019 0.000 0.979 254 D CA 0.449 54.475 54.000 0.043 0.000 0.874 254 D CB 0.199 41.019 40.800 0.033 0.000 0.968 254 D HN 0.295 nan 8.370 nan 0.000 0.510 255 R N -0.603 119.854 120.500 -0.073 0.000 2.716 255 R HA 0.590 4.950 4.340 0.033 0.000 0.271 255 R C -3.251 172.935 176.300 -0.191 0.000 1.028 255 R CA -1.529 54.494 56.100 -0.128 0.000 0.883 255 R CB 0.265 30.497 30.300 -0.114 0.000 1.250 255 R HN -0.291 nan 8.270 nan 0.000 0.465 256 P HA 0.043 nan 4.420 nan 0.000 0.270 256 P C -0.058 177.127 177.300 -0.191 0.000 1.223 256 P CA -0.301 62.611 63.100 -0.312 0.000 0.785 256 P CB 0.662 31.946 31.700 -0.692 0.000 0.923 257 Q N 0.911 120.634 119.800 -0.129 0.000 2.016 257 Q HA -0.159 4.201 4.340 0.033 0.000 0.200 257 Q C 0.079 176.055 176.000 -0.039 0.000 0.978 257 Q CA 1.171 56.921 55.803 -0.087 0.000 0.833 257 Q CB -0.265 28.424 28.738 -0.081 0.000 0.895 257 Q HN 0.509 nan 8.270 nan 0.000 0.427 258 D N -0.251 120.161 120.400 0.020 0.000 2.778 258 D HA -0.125 4.535 4.640 0.033 0.000 0.246 258 D C -1.353 174.892 176.300 -0.093 0.000 1.107 258 D CA 0.094 54.094 54.000 -0.000 0.000 0.732 258 D CB -0.994 39.820 40.800 0.023 0.000 1.055 258 D HN -0.058 nan 8.370 nan 0.000 0.429 259 V N 0.358 120.191 119.914 -0.135 0.000 2.732 259 V HA 0.738 4.878 4.120 0.033 0.000 0.297 259 V C 1.599 177.471 176.094 -0.370 0.000 1.060 259 V CA 0.441 62.621 62.300 -0.201 0.000 1.038 259 V CB 1.761 33.484 31.823 -0.166 0.000 1.003 259 V HN 0.427 nan 8.190 nan 0.000 0.481 260 G N 2.291 110.881 108.800 -0.349 0.000 2.453 260 G HA2 0.721 4.701 3.960 0.033 0.000 0.323 260 G HA3 0.721 4.701 3.960 0.033 0.000 0.323 260 G C -1.202 173.474 174.900 -0.373 0.000 1.198 260 G CA -0.405 44.465 45.100 -0.382 0.000 0.959 260 G HN 0.694 nan 8.290 nan 0.000 0.482 261 H N -0.386 118.638 119.070 -0.077 0.000 2.928 261 H HA 0.577 5.152 4.556 0.032 0.000 0.371 261 H C -1.786 173.597 175.328 0.091 0.000 1.186 261 H CA -1.052 54.968 56.048 -0.047 0.000 1.134 261 H CB 2.323 32.059 29.762 -0.043 0.000 1.824 261 H HN 0.452 nan 8.280 nan 0.000 0.554 262 F N 1.633 121.642 119.950 0.098 0.000 2.561 262 F HA 0.520 5.067 4.527 0.032 0.000 0.313 262 F C -1.997 173.840 175.800 0.062 0.000 1.126 262 F CA -0.727 57.316 58.000 0.072 0.000 0.918 262 F CB 0.927 39.975 39.000 0.081 0.000 1.199 262 F HN 0.258 nan 8.300 nan 0.000 0.444 263 L N 6.568 127.428 121.223 -0.606 0.000 2.408 263 L HA 0.672 5.032 4.340 0.033 0.000 0.268 263 L C -1.540 175.007 176.870 -0.538 0.000 0.986 263 L CA -0.690 53.922 54.840 -0.380 0.000 0.820 263 L CB 1.926 43.867 42.059 -0.197 0.000 1.303 263 L HN 0.639 nan 8.230 nan 0.000 0.411 264 L N 2.795 123.920 121.223 -0.163 0.000 2.410 264 L HA 0.974 5.334 4.340 0.033 0.000 0.270 264 L C -0.929 175.955 176.870 0.025 0.000 0.983 264 L CA -0.296 54.522 54.840 -0.038 0.000 0.822 264 L CB 1.816 44.037 42.059 0.270 0.000 1.285 264 L HN 0.683 nan 8.230 nan 0.000 0.409 265 A N 5.970 128.748 122.820 -0.070 0.000 2.343 265 A HA 0.843 5.183 4.320 0.033 0.000 0.316 265 A C -1.508 176.036 177.584 -0.066 0.000 1.104 265 A CA -0.505 51.458 52.037 -0.123 0.000 0.768 265 A CB 0.976 19.733 19.000 -0.405 0.000 1.213 265 A HN 0.691 nan 8.150 nan 0.000 0.456 266 L N 1.791 123.046 121.223 0.053 0.000 2.362 266 L HA 0.404 4.764 4.340 0.033 0.000 0.275 266 L C -0.865 176.169 176.870 0.273 0.000 0.998 266 L CA -0.893 54.033 54.840 0.144 0.000 0.820 266 L CB 2.087 44.176 42.059 0.052 0.000 1.270 266 L HN 0.704 nan 8.230 nan 0.000 0.415 267 D N 5.223 125.842 120.400 0.365 0.000 2.380 267 D HA 0.185 4.844 4.640 0.033 0.000 0.230 267 D C -1.456 174.980 176.300 0.226 0.000 1.154 267 D CA -2.105 52.111 54.000 0.359 0.000 0.859 267 D CB 1.511 42.528 40.800 0.363 0.000 1.045 267 D HN 0.215 nan 8.370 nan 0.000 0.495 268 P HA -0.090 nan 4.420 nan 0.000 0.223 268 P C 1.300 178.659 177.300 0.099 0.000 1.144 268 P CA 0.616 63.644 63.100 -0.119 0.000 0.783 268 P CB 0.199 31.448 31.700 -0.751 0.000 0.771 269 G N 0.383 109.220 108.800 0.062 0.000 2.470 269 G HA2 -0.193 3.787 3.960 0.033 0.000 0.220 269 G HA3 -0.193 3.787 3.960 0.033 0.000 0.220 269 G C 1.725 176.665 174.900 0.067 0.000 1.121 269 G CA 0.107 45.243 45.100 0.060 0.000 0.766 269 G HN 0.239 nan 8.290 nan 0.000 0.553 270 R N -1.053 119.498 120.500 0.087 0.000 2.300 270 R HA 0.255 4.615 4.340 0.033 0.000 0.199 270 R C 0.595 176.753 176.300 -0.236 0.000 0.920 270 R CA 0.029 56.082 56.100 -0.077 0.000 1.046 270 R CB -0.021 30.190 30.300 -0.148 0.000 0.984 270 R HN 0.416 nan 8.270 nan 0.000 0.493 271 F N -1.566 118.394 119.950 0.016 0.000 2.562 271 F HA 0.065 4.612 4.527 0.033 0.000 0.166 271 F C 2.006 177.837 175.800 0.051 0.000 1.393 271 F CA -0.345 57.675 58.000 0.033 0.000 1.127 271 F CB -0.781 38.240 39.000 0.035 0.000 1.844 271 F HN -0.408 nan 8.300 nan 0.000 0.372 272 V N -0.066 120.049 119.914 0.334 0.000 2.759 272 V HA 0.251 4.391 4.120 0.033 0.000 0.256 272 V C 0.336 176.533 176.094 0.172 0.000 1.080 272 V CA 1.564 63.995 62.300 0.219 0.000 1.101 272 V CB -0.559 31.403 31.823 0.232 0.000 0.698 272 V HN 0.805 nan 8.190 nan 0.000 0.477 273 G N -0.729 108.179 108.800 0.179 0.000 2.592 273 G HA2 -0.130 3.850 3.960 0.033 0.000 0.685 273 G HA3 -0.130 3.850 3.960 0.033 0.000 0.685 273 G C 0.055 175.043 174.900 0.147 0.000 1.278 273 G CA 0.137 45.313 45.100 0.127 0.000 0.822 273 G HN 0.324 nan 8.290 nan 0.000 0.652 274 K N 0.194 120.650 120.400 0.093 0.000 2.009 274 K HA -0.109 4.231 4.320 0.033 0.000 0.210 274 K C 2.085 178.762 176.600 0.129 0.000 1.049 274 K CA 2.160 58.501 56.287 0.089 0.000 0.929 274 K CB -0.154 32.358 32.500 0.021 0.000 0.714 274 K HN 0.647 nan 8.250 nan 0.000 0.440 275 E N -0.276 119.975 120.200 0.084 0.000 2.051 275 E HA -0.177 4.193 4.350 0.033 0.000 0.192 275 E C 1.984 178.631 176.600 0.079 0.000 0.991 275 E CA 0.999 57.438 56.400 0.066 0.000 0.799 275 E CB -0.109 29.614 29.700 0.038 0.000 0.748 275 E HN 0.467 nan 8.360 nan 0.000 0.449 276 A N 0.937 123.815 122.820 0.096 0.000 1.902 276 A HA -0.203 4.137 4.320 0.033 0.000 0.217 276 A C 1.970 179.619 177.584 0.109 0.000 1.181 276 A CA 1.149 53.240 52.037 0.090 0.000 0.623 276 A CB -0.774 18.286 19.000 0.099 0.000 0.818 276 A HN 0.345 nan 8.150 nan 0.000 0.443 277 F N 0.582 120.552 119.950 0.034 0.000 2.095 277 F HA -0.182 4.365 4.527 0.033 0.000 0.298 277 F C 1.943 177.760 175.800 0.028 0.000 1.104 277 F CA 1.881 59.903 58.000 0.037 0.000 1.232 277 F CB -0.315 38.708 39.000 0.038 0.000 0.987 277 F HN 0.150 nan 8.300 nan 0.000 0.475 278 L N -0.013 121.252 121.223 0.071 0.000 2.046 278 L HA -0.221 4.139 4.340 0.033 0.000 0.208 278 L C 2.416 179.227 176.870 -0.098 0.000 1.077 278 L CA 1.759 56.580 54.840 -0.033 0.000 0.747 278 L CB -0.751 41.333 42.059 0.041 0.000 0.896 278 L HN 0.201 nan 8.230 nan 0.000 0.432 279 E N -0.171 119.996 120.200 -0.054 0.000 2.077 279 E HA -0.212 4.158 4.350 0.033 0.000 0.193 279 E C 2.335 178.890 176.600 -0.074 0.000 0.989 279 E CA 0.971 57.341 56.400 -0.051 0.000 0.800 279 E CB -0.039 29.649 29.700 -0.020 0.000 0.746 279 E HN 0.442 nan 8.360 nan 0.000 0.452 280 R N 0.019 120.454 120.500 -0.108 0.000 2.092 280 R HA -0.025 4.335 4.340 0.033 0.000 0.231 280 R C 2.376 178.579 176.300 -0.161 0.000 1.119 280 R CA 1.046 57.075 56.100 -0.119 0.000 0.970 280 R CB -0.087 30.143 30.300 -0.117 0.000 0.864 280 R HN 0.139 nan 8.270 nan 0.000 0.440 281 M N -0.260 119.163 119.600 -0.294 0.000 2.117 281 M HA -0.051 4.449 4.480 0.033 0.000 0.262 281 M C 2.334 178.622 176.300 -0.020 0.000 1.065 281 M CA 1.626 56.793 55.300 -0.220 0.000 1.114 281 M CB -1.150 31.247 32.600 -0.338 0.000 1.361 281 M HN 0.332 nan 8.290 nan 0.000 0.408 282 G N -0.299 108.468 108.800 -0.055 0.000 2.422 282 G HA2 -0.083 3.897 3.960 0.033 0.000 0.218 282 G HA3 -0.083 3.897 3.960 0.033 0.000 0.218 282 G C 1.629 176.556 174.900 0.046 0.000 1.146 282 G CA 1.152 46.241 45.100 -0.018 0.000 0.769 282 G HN 0.548 nan 8.290 nan 0.000 0.547 283 A N 0.218 123.047 122.820 0.016 0.000 1.929 283 A HA 0.165 4.505 4.320 0.033 0.000 0.216 283 A C 2.310 179.925 177.584 0.052 0.000 1.176 283 A CA 1.521 53.574 52.037 0.027 0.000 0.628 283 A CB -0.348 18.652 19.000 0.001 0.000 0.816 283 A HN 0.414 nan 8.150 nan 0.000 0.444 284 L N -1.044 120.210 121.223 0.051 0.000 2.027 284 L HA -0.106 4.254 4.340 0.033 0.000 0.206 284 L C 2.251 179.182 176.870 0.101 0.000 1.074 284 L CA 1.913 56.783 54.840 0.050 0.000 0.745 284 L CB -0.734 41.341 42.059 0.027 0.000 0.898 284 L HN 0.664 nan 8.230 nan 0.000 0.433 285 W N 0.702 121.980 121.300 -0.037 0.000 2.333 285 W HA -0.294 4.386 4.660 0.033 0.000 0.316 285 W C 2.507 179.012 176.519 -0.023 0.000 1.215 285 W CA 2.309 59.642 57.345 -0.020 0.000 1.278 285 W CB -0.656 28.793 29.460 -0.017 0.000 1.154 285 W HN 0.496 nan 8.180 nan 0.000 0.486 286 Q N 0.316 120.305 119.800 0.316 0.000 2.096 286 Q HA -0.210 4.150 4.340 0.033 0.000 0.204 286 Q C 2.328 178.381 176.000 0.087 0.000 0.982 286 Q CA 2.531 58.445 55.803 0.185 0.000 0.850 286 Q CB -0.497 28.302 28.738 0.102 0.000 0.901 286 Q HN 0.164 nan 8.270 nan 0.000 0.422 287 A N 0.856 123.708 122.820 0.053 0.000 1.902 287 A HA -0.161 4.179 4.320 0.033 0.000 0.217 287 A C 2.036 179.606 177.584 -0.023 0.000 1.181 287 A CA 1.123 53.165 52.037 0.009 0.000 0.623 287 A CB -0.579 18.422 19.000 0.002 0.000 0.818 287 A HN 0.444 nan 8.150 nan 0.000 0.443 288 L N -0.485 120.709 121.223 -0.048 0.000 2.056 288 L HA -0.110 4.250 4.340 0.033 0.000 0.207 288 L C 2.231 179.029 176.870 -0.120 0.000 1.078 288 L CA 1.639 56.415 54.840 -0.107 0.000 0.749 288 L CB -1.032 40.921 42.059 -0.177 0.000 0.901 288 L HN 0.327 nan 8.230 nan 0.000 0.433 289 K N -0.053 120.293 120.400 -0.090 0.000 2.211 289 K HA -0.011 4.329 4.320 0.033 0.000 0.203 289 K C 1.843 178.403 176.600 -0.067 0.000 1.050 289 K CA 1.097 57.334 56.287 -0.082 0.000 0.945 289 K CB -0.231 32.291 32.500 0.037 0.000 0.732 289 K HN 0.237 nan 8.250 nan 0.000 0.451 290 A N 0.957 123.755 122.820 -0.037 0.000 2.251 290 A HA 0.032 4.372 4.320 0.033 0.000 0.209 290 A C 0.573 178.130 177.584 -0.046 0.000 1.187 290 A CA 0.163 52.181 52.037 -0.032 0.000 0.823 290 A CB -0.232 18.761 19.000 -0.012 0.000 0.846 290 A HN 0.105 nan 8.150 nan 0.000 0.486 291 T N 3.198 117.714 114.554 -0.065 0.000 2.834 291 T HA 0.353 4.722 4.350 0.033 0.000 0.298 291 T C -2.512 172.146 174.700 -0.070 0.000 0.966 291 T CA -0.521 61.540 62.100 -0.066 0.000 1.141 291 T CB 0.662 69.482 68.868 -0.080 0.000 0.905 291 T HN 0.120 nan 8.240 nan 0.000 0.535 292 P HA 0.137 nan 4.420 nan 0.000 0.264 292 P C -2.067 175.203 177.300 -0.050 0.000 1.193 292 P CA -0.974 62.100 63.100 -0.043 0.000 0.763 292 P CB -0.179 31.504 31.700 -0.028 0.000 0.810 293 P HA 0.187 nan 4.420 nan 0.000 0.274 293 P C -0.735 176.569 177.300 0.008 0.000 1.231 293 P CA -0.265 62.819 63.100 -0.027 0.000 0.790 293 P CB 0.810 32.516 31.700 0.009 0.000 0.951 294 A N 3.458 126.288 122.820 0.018 0.000 2.287 294 A HA 0.545 4.885 4.320 0.033 0.000 0.273 294 A C -2.206 175.466 177.584 0.147 0.000 1.091 294 A CA -1.686 50.388 52.037 0.062 0.000 0.817 294 A CB -1.195 17.829 19.000 0.041 0.000 1.069 294 A HN 0.402 nan 8.150 nan 0.000 0.492 295 P HA 0.261 nan 4.420 nan 0.000 0.264 295 P C 0.889 178.245 177.300 0.092 0.000 1.183 295 P CA 2.028 65.176 63.100 0.081 0.000 0.763 295 P CB 0.551 32.281 31.700 0.051 0.000 0.807 296 G N 1.047 109.859 108.800 0.021 0.000 2.175 296 G HA2 -0.178 3.802 3.960 0.033 0.000 0.244 296 G HA3 -0.178 3.802 3.960 0.033 0.000 0.244 296 G C 0.044 174.796 174.900 -0.248 0.000 0.982 296 G CA -0.355 44.686 45.100 -0.098 0.000 0.641 296 G HN 0.677 nan 8.290 nan 0.000 0.527 297 H N -0.302 118.787 119.070 0.032 0.000 2.572 297 H HA 0.402 4.978 4.556 0.033 0.000 0.359 297 H C 0.475 175.819 175.328 0.027 0.000 1.134 297 H CA -0.570 55.505 56.048 0.046 0.000 1.187 297 H CB 1.932 31.715 29.762 0.034 0.000 1.597 297 H HN 0.100 nan 8.280 nan 0.000 0.524 298 E N 1.384 121.674 120.200 0.150 0.000 2.190 298 E HA -0.004 4.365 4.350 0.033 0.000 0.191 298 E C 0.351 176.949 176.600 -0.003 0.000 0.978 298 E CA 0.699 57.144 56.400 0.076 0.000 0.839 298 E CB 0.937 30.696 29.700 0.099 0.000 0.787 298 E HN 0.787 nan 8.360 nan 0.000 0.473 299 E N -1.707 118.447 120.200 -0.077 0.000 2.422 299 E HA 0.341 4.711 4.350 0.033 0.000 0.280 299 E C -1.071 175.258 176.600 -0.453 0.000 1.091 299 E CA -0.636 55.592 56.400 -0.286 0.000 0.849 299 E CB 1.131 30.581 29.700 -0.418 0.000 1.353 299 E HN -0.239 nan 8.360 nan 0.000 0.449 300 V N 1.515 121.172 119.914 -0.428 0.000 2.546 300 V HA 0.391 4.531 4.120 0.033 0.000 0.284 300 V C -0.770 175.006 176.094 -0.531 0.000 1.050 300 V CA -0.061 62.023 62.300 -0.359 0.000 0.981 300 V CB 0.107 31.792 31.823 -0.230 0.000 0.990 300 V HN 0.469 nan 8.190 nan 0.000 0.474 301 F N 3.567 123.464 119.950 -0.089 0.000 2.522 301 F HA 0.544 5.091 4.527 0.034 0.000 0.324 301 F C -0.014 175.663 175.800 -0.206 0.000 1.077 301 F CA -0.993 56.940 58.000 -0.112 0.000 0.944 301 F CB 1.366 40.340 39.000 -0.043 0.000 1.175 301 F HN 0.124 nan 8.300 nan 0.000 0.468 302 L N 3.027 124.162 121.223 -0.146 0.000 2.395 302 L HA 0.358 4.718 4.340 0.033 0.000 0.269 302 L C -2.185 174.591 176.870 -0.157 0.000 1.133 302 L CA -2.056 52.563 54.840 -0.369 0.000 0.812 302 L CB 0.405 41.829 42.059 -1.058 0.000 1.125 302 L HN 0.293 nan 8.230 nan 0.000 0.452 303 P HA 0.155 nan 4.420 nan 0.000 0.263 303 P C 0.681 177.983 177.300 0.002 0.000 1.195 303 P CA 0.857 63.945 63.100 -0.020 0.000 0.762 303 P CB 0.588 32.299 31.700 0.019 0.000 0.799 304 G N 2.574 111.385 108.800 0.019 0.000 2.241 304 G HA2 -0.322 3.658 3.960 0.033 0.000 0.244 304 G HA3 -0.322 3.658 3.960 0.033 0.000 0.244 304 G C 1.195 176.137 174.900 0.069 0.000 0.998 304 G CA 0.405 45.532 45.100 0.044 0.000 0.621 304 G HN 0.536 nan 8.290 nan 0.000 0.519 305 E N 0.209 120.455 120.200 0.076 0.000 2.031 305 E HA 0.012 4.382 4.350 0.033 0.000 0.193 305 E C 2.620 179.237 176.600 0.029 0.000 0.994 305 E CA 1.239 57.727 56.400 0.145 0.000 0.800 305 E CB -0.194 29.637 29.700 0.219 0.000 0.752 305 E HN 0.597 nan 8.360 nan 0.000 0.447 306 L N 0.599 121.751 121.223 -0.118 0.000 2.093 306 L HA -0.172 4.188 4.340 0.033 0.000 0.208 306 L C 2.360 179.165 176.870 -0.108 0.000 1.085 306 L CA 1.049 55.748 54.840 -0.235 0.000 0.755 306 L CB -0.263 41.575 42.059 -0.368 0.000 0.904 306 L HN 0.101 nan 8.230 nan 0.000 0.435 307 E N 0.407 120.571 120.200 -0.060 0.000 2.077 307 E HA -0.193 4.176 4.350 0.033 0.000 0.193 307 E C 2.275 178.863 176.600 -0.021 0.000 0.989 307 E CA 1.416 57.792 56.400 -0.039 0.000 0.800 307 E CB -0.323 29.359 29.700 -0.030 0.000 0.746 307 E HN 0.445 nan 8.360 nan 0.000 0.452 308 A N 0.795 123.620 122.820 0.008 0.000 1.930 308 A HA -0.179 4.161 4.320 0.033 0.000 0.217 308 A C 2.146 179.739 177.584 0.016 0.000 1.175 308 A CA 1.646 53.699 52.037 0.026 0.000 0.627 308 A CB -0.429 18.614 19.000 0.071 0.000 0.815 308 A HN 0.141 nan 8.150 nan 0.000 0.443 309 R N -0.434 120.070 120.500 0.007 0.000 2.075 309 R HA -0.104 4.256 4.340 0.033 0.000 0.232 309 R C 2.311 178.602 176.300 -0.016 0.000 1.126 309 R CA 1.514 57.614 56.100 -0.001 0.000 0.963 309 R CB -0.231 30.057 30.300 -0.020 0.000 0.858 309 R HN 0.495 nan 8.270 nan 0.000 0.435 310 R N -0.152 120.329 120.500 -0.032 0.000 2.096 310 R HA -0.111 4.249 4.340 0.033 0.000 0.235 310 R C 2.512 178.801 176.300 -0.019 0.000 1.127 310 R CA 1.693 57.776 56.100 -0.029 0.000 0.968 310 R CB -0.311 29.967 30.300 -0.036 0.000 0.861 310 R HN 0.216 nan 8.270 nan 0.000 0.440 311 R N 1.342 121.831 120.500 -0.018 0.000 2.073 311 R HA -0.167 4.193 4.340 0.033 0.000 0.234 311 R C 1.721 178.016 176.300 -0.008 0.000 1.134 311 R CA 1.805 57.895 56.100 -0.017 0.000 0.952 311 R CB -0.013 30.275 30.300 -0.020 0.000 0.850 311 R HN 0.274 nan 8.270 nan 0.000 0.433 312 E N -0.088 120.111 120.200 -0.002 0.000 2.058 312 E HA -0.246 4.124 4.350 0.033 0.000 0.194 312 E C 2.191 178.789 176.600 -0.003 0.000 0.997 312 E CA 1.253 57.654 56.400 0.001 0.000 0.801 312 E CB -0.172 29.532 29.700 0.007 0.000 0.746 312 E HN 0.296 nan 8.360 nan 0.000 0.450 313 R N 0.602 121.099 120.500 -0.005 0.000 2.073 313 R HA -0.143 4.217 4.340 0.033 0.000 0.234 313 R C 2.267 178.561 176.300 -0.011 0.000 1.134 313 R CA 1.371 57.466 56.100 -0.008 0.000 0.952 313 R CB -0.220 30.074 30.300 -0.010 0.000 0.850 313 R HN 0.151 nan 8.270 nan 0.000 0.433 314 A N 0.886 123.702 122.820 -0.008 0.000 1.972 314 A HA -0.094 4.246 4.320 0.033 0.000 0.219 314 A C 2.156 179.736 177.584 -0.007 0.000 1.169 314 A CA 1.001 53.036 52.037 -0.004 0.000 0.635 314 A CB -0.397 18.605 19.000 0.003 0.000 0.810 314 A HN 0.348 nan 8.150 nan 0.000 0.446 315 L N -1.332 119.886 121.223 -0.008 0.000 2.275 315 L HA -0.111 4.249 4.340 0.033 0.000 0.215 315 L C 2.795 179.653 176.870 -0.020 0.000 1.119 315 L CA 0.845 55.679 54.840 -0.010 0.000 0.790 315 L CB -0.272 41.786 42.059 -0.002 0.000 0.919 315 L HN 0.466 nan 8.230 nan 0.000 0.443 316 A N -0.569 122.238 122.820 -0.021 0.000 1.973 316 A HA -0.002 4.338 4.320 0.033 0.000 0.210 316 A C 1.885 179.446 177.584 -0.038 0.000 1.200 316 A CA 0.425 52.446 52.037 -0.027 0.000 0.707 316 A CB 0.075 19.063 19.000 -0.019 0.000 0.862 316 A HN 0.336 nan 8.150 nan 0.000 0.461 317 E N -0.979 119.200 120.200 -0.035 0.000 2.498 317 E HA 0.401 4.770 4.350 0.033 0.000 0.203 317 E C 0.469 177.038 176.600 -0.052 0.000 1.013 317 E CA 0.206 56.579 56.400 -0.044 0.000 0.927 317 E CB 0.607 30.286 29.700 -0.036 0.000 1.012 317 E HN 0.679 nan 8.360 nan 0.000 0.482 318 G N 2.194 110.971 108.800 -0.038 0.000 2.690 318 G HA2 -0.201 3.779 3.960 0.033 0.000 0.686 318 G HA3 -0.201 3.779 3.960 0.033 0.000 0.686 318 G C -0.229 174.682 174.900 0.018 0.000 1.277 318 G CA -0.355 44.732 45.100 -0.022 0.000 0.799 318 G HN 0.115 nan 8.290 nan 0.000 0.613 319 M N 0.435 120.082 119.600 0.079 0.000 2.367 319 M HA 0.845 5.345 4.480 0.033 0.000 0.339 319 M C 0.400 176.818 176.300 0.196 0.000 1.177 319 M CA -0.388 54.979 55.300 0.111 0.000 1.068 319 M CB 1.917 34.584 32.600 0.113 0.000 1.602 319 M HN 1.906 nan 8.290 nan 0.000 0.457 320 A N 3.602 126.517 122.820 0.158 0.000 2.293 320 A HA 0.906 5.246 4.320 0.033 0.000 0.302 320 A C -0.814 176.914 177.584 0.240 0.000 1.119 320 A CA -0.789 51.368 52.037 0.201 0.000 0.823 320 A CB 0.828 19.891 19.000 0.105 0.000 1.097 320 A HN 0.939 nan 8.150 nan 0.000 0.491 321 L N 1.395 122.798 121.223 0.300 0.000 2.482 321 L HA 0.390 4.750 4.340 0.033 0.000 0.263 321 L C -2.564 174.403 176.870 0.161 0.000 0.957 321 L CA -1.833 53.123 54.840 0.194 0.000 0.836 321 L CB 2.592 44.724 42.059 0.122 0.000 1.324 321 L HN 0.485 nan 8.230 nan 0.000 0.406 322 P HA 0.113 nan 4.420 nan 0.000 0.269 322 P C 0.205 177.529 177.300 0.041 0.000 1.209 322 P CA -0.214 62.924 63.100 0.063 0.000 0.776 322 P CB 0.710 32.436 31.700 0.043 0.000 0.876 323 E N 1.627 121.854 120.200 0.044 0.000 2.097 323 E HA -0.246 4.124 4.350 0.033 0.000 0.196 323 E C 1.735 178.311 176.600 -0.040 0.000 1.000 323 E CA 1.211 57.620 56.400 0.016 0.000 0.804 323 E CB -0.137 29.577 29.700 0.023 0.000 0.740 323 E HN 0.396 nan 8.360 nan 0.000 0.454 324 R N 0.382 120.869 120.500 -0.022 0.000 2.092 324 R HA -0.093 4.267 4.340 0.033 0.000 0.231 324 R C 2.425 178.686 176.300 -0.066 0.000 1.119 324 R CA 0.960 57.040 56.100 -0.034 0.000 0.970 324 R CB -0.220 30.082 30.300 0.003 0.000 0.864 324 R HN 0.073 nan 8.270 nan 0.000 0.440 325 V N 0.423 120.298 119.914 -0.064 0.000 2.307 325 V HA -0.198 3.942 4.120 0.033 0.000 0.245 325 V C 2.356 178.325 176.094 -0.209 0.000 1.045 325 V CA 1.474 63.721 62.300 -0.089 0.000 1.024 325 V CB -0.279 31.514 31.823 -0.050 0.000 0.651 325 V HN 0.099 nan 8.190 nan 0.000 0.449 326 V N 0.468 120.197 119.914 -0.307 0.000 2.332 326 V HA -0.293 3.847 4.120 0.033 0.000 0.248 326 V C 2.741 178.463 176.094 -0.621 0.000 1.055 326 V CA 2.117 64.017 62.300 -0.666 0.000 1.038 326 V CB -1.201 30.244 31.823 -0.632 0.000 0.651 326 V HN 0.565 nan 8.190 nan 0.000 0.450 327 A N -0.639 121.973 122.820 -0.348 0.000 1.908 327 A HA -0.304 4.036 4.320 0.033 0.000 0.218 327 A C 2.296 179.762 177.584 -0.198 0.000 1.181 327 A CA 2.183 54.069 52.037 -0.253 0.000 0.627 327 A CB -0.531 18.385 19.000 -0.140 0.000 0.818 327 A HN 0.628 nan 8.150 nan 0.000 0.445 328 E N -0.358 119.754 120.200 -0.148 0.000 2.106 328 E HA -0.113 4.257 4.350 0.033 0.000 0.192 328 E C 1.939 178.517 176.600 -0.037 0.000 0.984 328 E CA 0.838 57.198 56.400 -0.068 0.000 0.806 328 E CB -0.167 29.514 29.700 -0.032 0.000 0.750 328 E HN 0.649 nan 8.360 nan 0.000 0.458 329 L N 0.540 121.698 121.223 -0.109 0.000 2.083 329 L HA -0.180 4.180 4.340 0.033 0.000 0.209 329 L C 2.513 179.423 176.870 0.066 0.000 1.083 329 L CA 1.168 56.037 54.840 0.049 0.000 0.752 329 L CB -0.278 41.722 42.059 -0.099 0.000 0.899 329 L HN 0.047 nan 8.230 nan 0.000 0.433 330 K N 0.115 120.360 120.400 -0.259 0.000 2.057 330 K HA -0.134 4.206 4.320 0.033 0.000 0.207 330 K C 2.265 178.891 176.600 0.043 0.000 1.049 330 K CA 1.365 57.562 56.287 -0.149 0.000 0.931 330 K CB -0.258 32.040 32.500 -0.337 0.000 0.714 330 K HN 0.270 nan 8.250 nan 0.000 0.440 331 A N 1.324 124.148 122.820 0.008 0.000 1.933 331 A HA -0.159 4.181 4.320 0.033 0.000 0.218 331 A C 2.091 179.743 177.584 0.112 0.000 1.175 331 A CA 1.152 53.214 52.037 0.041 0.000 0.628 331 A CB -0.490 18.516 19.000 0.010 0.000 0.814 331 A HN 0.223 nan 8.150 nan 0.000 0.444 332 L N 0.038 121.368 121.223 0.179 0.000 2.046 332 L HA -0.021 4.339 4.340 0.033 0.000 0.208 332 L C 2.453 179.540 176.870 0.362 0.000 1.077 332 L CA 2.213 57.220 54.840 0.278 0.000 0.747 332 L CB -0.980 41.256 42.059 0.296 0.000 0.896 332 L HN 0.315 nan 8.230 nan 0.000 0.432 333 G N -1.241 107.830 108.800 0.452 0.000 2.440 333 G HA2 -0.236 3.744 3.960 0.033 0.000 0.218 333 G HA3 -0.236 3.744 3.960 0.033 0.000 0.218 333 G C 1.438 176.521 174.900 0.305 0.000 1.154 333 G CA 0.666 46.072 45.100 0.510 0.000 0.767 333 G HN 0.397 nan 8.290 nan 0.000 0.552 334 E N 0.357 120.682 120.200 0.208 0.000 2.072 334 E HA -0.097 4.272 4.350 0.033 0.000 0.191 334 E C 2.550 179.177 176.600 0.045 0.000 0.985 334 E CA 0.826 57.294 56.400 0.114 0.000 0.801 334 E CB -0.268 29.475 29.700 0.072 0.000 0.750 334 E HN 0.314 nan 8.360 nan 0.000 0.452 335 R N 0.315 120.819 120.500 0.008 0.000 2.105 335 R HA -0.151 4.209 4.340 0.033 0.000 0.239 335 R C 1.285 177.352 176.300 -0.388 0.000 1.135 335 R CA 1.345 57.332 56.100 -0.189 0.000 0.967 335 R CB -0.587 29.575 30.300 -0.231 0.000 0.861 335 R HN 0.202 nan 8.270 nan 0.000 0.442 336 Y N -1.010 119.319 120.300 0.047 0.000 2.485 336 Y HA 0.327 4.878 4.550 0.001 0.000 0.260 336 Y C 1.253 177.170 175.900 0.029 0.000 1.173 336 Y CA 0.189 58.305 58.100 0.026 0.000 1.252 336 Y CB 0.625 39.085 38.460 0.000 0.000 1.123 336 Y HN 0.306 nan 8.280 nan 0.000 0.524 337 G N 0.491 109.362 108.800 0.118 0.000 2.179 337 G HA2 -0.258 3.722 3.960 0.033 0.000 0.257 337 G HA3 -0.258 3.722 3.960 0.033 0.000 0.257 337 G C -0.234 174.742 174.900 0.126 0.000 1.010 337 G CA 0.542 45.703 45.100 0.103 0.000 0.736 337 G HN 0.176 nan 8.290 nan 0.000 0.513 338 V N 1.107 121.127 119.914 0.175 0.000 2.313 338 V HA 0.291 4.431 4.120 0.033 0.000 0.262 338 V C -1.807 174.523 176.094 0.392 0.000 1.011 338 V CA -1.491 60.919 62.300 0.184 0.000 0.858 338 V CB 1.447 33.285 31.823 0.023 0.000 1.104 338 V HN 0.118 nan 8.190 nan 0.000 0.456 339 P HA -0.120 nan 4.420 nan 0.000 0.265 339 P C 0.182 177.716 177.300 0.389 0.000 1.187 339 P CA 0.025 63.323 63.100 0.331 0.000 0.766 339 P CB 0.544 32.361 31.700 0.195 0.000 0.820 340 W N 5.203 126.531 121.300 0.046 0.000 2.295 340 W HA 0.003 4.680 4.660 0.029 0.000 0.335 340 W C -0.126 176.267 176.519 -0.210 0.000 1.351 340 W CA -0.115 57.024 57.345 -0.344 0.000 1.273 340 W CB 0.289 29.536 29.460 -0.355 0.000 1.214 340 W HN 0.368 nan 8.180 nan 0.000 0.563 341 R N 4.938 124.974 120.500 -0.773 0.000 2.370 341 R HA -0.029 4.331 4.340 0.033 0.000 0.309 341 R C 0.811 176.954 176.300 -0.262 0.000 1.059 341 R CA -0.151 55.701 56.100 -0.414 0.000 0.981 341 R CB 0.619 30.682 30.300 -0.394 0.000 0.972 341 R HN 0.451 nan 8.270 nan 0.000 0.437 342 D N 1.872 122.266 120.400 -0.009 0.000 2.347 342 D HA -0.106 4.554 4.640 0.033 0.000 0.215 342 D C 0.711 177.087 176.300 0.127 0.000 0.976 342 D CA 1.003 55.074 54.000 0.119 0.000 0.884 342 D CB 0.249 41.118 40.800 0.115 0.000 0.915 342 D HN 0.610 nan 8.370 nan 0.000 0.526 343 D N 0.191 120.659 120.400 0.114 0.000 2.349 343 D HA 0.100 4.760 4.640 0.033 0.000 0.214 343 D C 0.922 177.428 176.300 0.343 0.000 1.063 343 D CA -0.167 53.960 54.000 0.212 0.000 0.847 343 D CB 0.177 41.119 40.800 0.237 0.000 0.933 343 D HN -0.063 nan 8.370 nan 0.000 0.513 344 A N 0.000 122.990 122.820 0.284 0.000 2.254 344 A HA 0.000 4.340 4.320 0.033 0.000 0.244 344 A CA 0.000 52.217 52.037 0.300 0.000 0.836 344 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 344 A HN 0.000 nan 8.150 nan 0.000 0.486