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 1xxx_1_B DATA FIRST_RESID 6 DATA SEQUENCE FDVAARLGTL LTAMVTPFSG DGSLDTATAA RLANHLVDQG CDGLVVSGTT DATA SEQUENCE GESPTTTDGE KIELLRAVLE AVGDRARVIA GAGTYDTAHS IRLAKACAAE DATA SEQUENCE GAHGLLVVTP YYSKPPQRGL QAHFTAVADA TELPMLLYDI PGRSAVPIEP DATA SEQUENCE DTIRALASHP NIVGVKDAKA DLHSGAQIMA DTGLAYYSGD DALNLPWLAM DATA SEQUENCE GATGFISVIA HLAAGQLREL LSAFGSGDIA TARKINIAVA PLCNAMSRLG DATA SEQUENCE GVTLSKAGLR LQGIDVGDPR LPQVAATPEQ IDALAADMRA ASVLR 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.802 175.800 0.004 0.000 0.967 6 F CA 0.000 58.002 58.000 0.004 0.000 1.383 6 F CB 0.000 39.006 39.000 0.010 0.000 1.145 7 D N 5.797 125.908 120.400 -0.483 0.000 2.456 7 D HA 0.291 4.931 4.640 0.000 0.000 0.219 7 D C 0.976 176.963 176.300 -0.522 0.000 1.126 7 D CA 0.069 53.859 54.000 -0.350 0.000 0.890 7 D CB 1.550 42.196 40.800 -0.255 0.000 1.025 7 D HN 0.376 nan 8.370 nan 0.000 0.511 8 V N 3.994 123.784 119.914 -0.205 0.000 2.343 8 V HA -0.256 3.864 4.120 0.000 0.000 0.247 8 V C 2.539 178.623 176.094 -0.017 0.000 1.051 8 V CA 2.093 64.394 62.300 0.003 0.000 1.036 8 V CB -0.779 31.225 31.823 0.302 0.000 0.654 8 V HN 0.640 nan 8.190 nan 0.000 0.451 9 A N 0.090 122.888 122.820 -0.037 0.000 1.908 9 A HA -0.153 4.168 4.320 0.000 0.000 0.218 9 A C 2.407 179.952 177.584 -0.066 0.000 1.181 9 A CA 2.341 54.362 52.037 -0.028 0.000 0.627 9 A CB -0.778 18.189 19.000 -0.055 0.000 0.818 9 A HN 0.594 nan 8.150 nan 0.000 0.445 10 A N -1.036 121.704 122.820 -0.133 0.000 1.929 10 A HA -0.061 4.259 4.320 0.000 0.000 0.216 10 A C 2.221 179.696 177.584 -0.181 0.000 1.176 10 A CA 1.199 53.145 52.037 -0.151 0.000 0.628 10 A CB -0.317 18.582 19.000 -0.167 0.000 0.816 10 A HN 0.380 nan 8.150 nan 0.000 0.444 11 R N -0.849 119.494 120.500 -0.261 0.000 2.161 11 R HA 0.205 4.545 4.340 0.000 0.000 0.213 11 R C 1.484 177.725 176.300 -0.098 0.000 1.055 11 R CA 0.852 56.801 56.100 -0.251 0.000 0.996 11 R CB -0.283 29.712 30.300 -0.509 0.000 0.901 11 R HN 0.554 nan 8.270 nan 0.000 0.456 12 L N -1.874 119.325 121.223 -0.040 0.000 2.730 12 L HA 0.307 4.647 4.340 0.000 0.000 0.236 12 L C 0.785 177.639 176.870 -0.027 0.000 1.061 12 L CA 0.345 55.181 54.840 -0.005 0.000 0.898 12 L CB 0.526 42.610 42.059 0.042 0.000 1.270 12 L HN 0.267 nan 8.230 nan 0.000 0.500 13 G N 0.453 109.269 108.800 0.027 0.000 2.462 13 G HA2 -0.139 3.822 3.960 0.000 0.000 0.685 13 G HA3 -0.139 3.822 3.960 0.000 0.000 0.685 13 G C 0.186 175.168 174.900 0.138 0.000 1.295 13 G CA -0.039 45.078 45.100 0.028 0.000 0.941 13 G HN 0.061 nan 8.290 nan 0.000 0.554 14 T N -2.933 111.657 114.554 0.060 0.000 2.989 14 T HA 0.531 4.881 4.350 0.000 0.000 0.250 14 T C 0.508 175.190 174.700 -0.030 0.000 0.981 14 T CA 1.194 63.304 62.100 0.018 0.000 0.980 14 T CB 0.401 69.215 68.868 -0.089 0.000 1.133 14 T HN 1.559 nan 8.240 nan 0.000 0.489 15 L N 2.019 123.226 121.223 -0.027 0.000 2.377 15 L HA 0.736 5.077 4.340 0.000 0.000 0.270 15 L C -1.910 174.959 176.870 -0.001 0.000 0.991 15 L CA -1.218 53.617 54.840 -0.008 0.000 0.851 15 L CB 1.142 43.188 42.059 -0.022 0.000 1.218 15 L HN 0.153 nan 8.230 nan 0.000 0.420 16 L N 3.538 124.766 121.223 0.008 0.000 2.362 16 L HA 0.694 5.034 4.340 0.000 0.000 0.271 16 L C 0.304 177.136 176.870 -0.065 0.000 1.002 16 L CA -0.259 54.546 54.840 -0.058 0.000 0.818 16 L CB 2.279 44.263 42.059 -0.125 0.000 1.298 16 L HN 0.458 nan 8.230 nan 0.000 0.420 17 T N 1.295 115.776 114.554 -0.121 0.000 2.837 17 T HA 0.519 4.870 4.350 0.000 0.000 0.285 17 T C 0.302 174.896 174.700 -0.177 0.000 0.984 17 T CA -0.498 61.481 62.100 -0.202 0.000 1.049 17 T CB 1.395 70.039 68.868 -0.372 0.000 0.947 17 T HN 0.670 nan 8.240 nan 0.000 0.472 18 A N 4.865 127.605 122.820 -0.133 0.000 2.906 18 A HA 0.330 4.650 4.320 0.000 0.000 0.289 18 A C 0.462 178.057 177.584 0.020 0.000 1.675 18 A CA -0.291 51.710 52.037 -0.059 0.000 1.372 18 A CB -0.738 18.251 19.000 -0.018 0.000 1.091 18 A HN 0.899 nan 8.150 nan 0.000 0.579 19 M N 3.561 123.142 119.600 -0.031 0.000 2.228 19 M HA 0.312 4.793 4.480 0.000 0.000 0.351 19 M C 0.438 176.845 176.300 0.180 0.000 1.233 19 M CA -0.338 54.995 55.300 0.055 0.000 1.129 19 M CB 0.741 33.324 32.600 -0.028 0.000 1.604 19 M HN 0.577 nan 8.290 nan 0.000 0.457 20 V N 2.420 122.537 119.914 0.338 0.000 3.139 20 V HA 0.177 4.297 4.120 0.000 0.000 0.307 20 V C 0.056 176.096 176.094 -0.091 0.000 1.095 20 V CA -0.307 61.999 62.300 0.009 0.000 1.160 20 V CB 0.269 32.007 31.823 -0.143 0.000 1.003 20 V HN 0.864 nan 8.190 nan 0.000 0.489 21 T N 5.252 119.656 114.554 -0.251 0.000 2.753 21 T HA 0.435 4.785 4.350 0.000 0.000 0.297 21 T C -2.510 171.754 174.700 -0.726 0.000 0.981 21 T CA -0.835 61.034 62.100 -0.384 0.000 0.956 21 T CB 1.071 69.715 68.868 -0.373 0.000 0.936 21 T HN 0.706 nan 8.240 nan 0.000 0.463 22 P HA 0.265 nan 4.420 nan 0.000 0.268 22 P C -0.829 176.222 177.300 -0.414 0.000 1.204 22 P CA -0.072 62.802 63.100 -0.378 0.000 0.768 22 P CB 0.288 31.896 31.700 -0.153 0.000 0.842 23 F N 0.277 120.223 119.950 -0.006 0.000 2.522 23 F HA 0.357 4.885 4.527 0.001 0.000 0.324 23 F C 1.049 176.845 175.800 -0.007 0.000 1.077 23 F CA -0.906 57.090 58.000 -0.006 0.000 0.944 23 F CB 1.511 40.506 39.000 -0.009 0.000 1.175 23 F HN 0.162 nan 8.300 nan 0.000 0.468 24 S N 0.686 116.511 115.700 0.209 0.000 2.608 24 S HA 0.131 4.601 4.470 0.000 0.000 0.261 24 S C 1.414 176.068 174.600 0.090 0.000 1.314 24 S CA -0.090 58.174 58.200 0.106 0.000 0.992 24 S CB 1.075 64.318 63.200 0.072 0.000 0.935 24 S HN 0.939 nan 8.310 nan 0.000 0.564 25 G N 1.398 110.230 108.800 0.052 0.000 2.507 25 G HA2 -0.291 3.669 3.960 0.000 0.000 0.221 25 G HA3 -0.291 3.669 3.960 0.000 0.000 0.221 25 G C 0.911 175.825 174.900 0.024 0.000 1.119 25 G CA 1.326 46.447 45.100 0.035 0.000 0.751 25 G HN 0.864 nan 8.290 nan 0.000 0.574 26 D N -0.907 119.504 120.400 0.018 0.000 2.349 26 D HA 0.230 4.870 4.640 0.000 0.000 0.224 26 D C 1.734 178.016 176.300 -0.030 0.000 1.029 26 D CA 0.973 54.970 54.000 -0.004 0.000 0.879 26 D CB -0.413 40.384 40.800 -0.005 0.000 0.906 26 D HN 0.605 nan 8.370 nan 0.000 0.528 27 G N -0.004 108.785 108.800 -0.020 0.000 2.213 27 G HA2 -0.254 3.706 3.960 0.000 0.000 0.226 27 G HA3 -0.254 3.706 3.960 0.000 0.000 0.226 27 G C 0.403 175.189 174.900 -0.191 0.000 0.992 27 G CA 0.279 45.305 45.100 -0.122 0.000 0.632 27 G HN 0.807 nan 8.290 nan 0.000 0.511 28 S N 0.440 116.118 115.700 -0.037 0.000 2.603 28 S HA 0.683 5.153 4.470 0.000 0.000 0.268 28 S C 0.487 175.189 174.600 0.170 0.000 1.317 28 S CA -0.252 57.948 58.200 0.001 0.000 1.012 28 S CB 2.018 65.227 63.200 0.016 0.000 0.926 28 S HN 1.474 nan 8.310 nan 0.000 0.539 29 L N 1.586 122.932 121.223 0.205 0.000 2.578 29 L HA 0.237 4.577 4.340 0.000 0.000 0.279 29 L C -0.149 176.822 176.870 0.168 0.000 1.227 29 L CA 0.921 55.934 54.840 0.288 0.000 0.900 29 L CB -0.055 42.115 42.059 0.185 0.000 1.144 29 L HN 0.827 nan 8.230 nan 0.000 0.496 30 D N 2.485 122.966 120.400 0.135 0.000 2.458 30 D HA 0.179 4.819 4.640 0.000 0.000 0.258 30 D C 1.003 177.319 176.300 0.025 0.000 1.134 30 D CA 0.330 54.368 54.000 0.063 0.000 0.915 30 D CB 0.897 41.727 40.800 0.049 0.000 1.028 30 D HN 0.751 nan 8.370 nan 0.000 0.508 31 T N -0.168 114.403 114.554 0.028 0.000 2.942 31 T HA 0.014 4.364 4.350 0.000 0.000 0.265 31 T C 1.938 176.642 174.700 0.007 0.000 1.062 31 T CA 0.741 62.850 62.100 0.014 0.000 1.139 31 T CB 0.028 68.907 68.868 0.018 0.000 0.883 31 T HN 0.197 nan 8.240 nan 0.000 0.468 32 A N 2.073 124.899 122.820 0.010 0.000 1.865 32 A HA -0.096 4.224 4.320 0.000 0.000 0.217 32 A C 2.618 180.203 177.584 0.002 0.000 1.191 32 A CA 2.285 54.327 52.037 0.007 0.000 0.623 32 A CB -1.589 17.416 19.000 0.008 0.000 0.826 32 A HN 0.527 nan 8.150 nan 0.000 0.444 33 T N 0.112 114.665 114.554 -0.002 0.000 2.867 33 T HA 0.063 4.414 4.350 0.000 0.000 0.268 33 T C 2.151 176.843 174.700 -0.014 0.000 1.057 33 T CA 1.309 63.403 62.100 -0.011 0.000 1.136 33 T CB -0.375 68.482 68.868 -0.018 0.000 0.874 33 T HN 0.601 nan 8.240 nan 0.000 0.466 34 A N 1.549 124.359 122.820 -0.017 0.000 1.902 34 A HA 0.155 4.475 4.320 0.000 0.000 0.217 34 A C 2.658 180.240 177.584 -0.003 0.000 1.181 34 A CA 1.774 53.800 52.037 -0.018 0.000 0.623 34 A CB -1.126 17.858 19.000 -0.026 0.000 0.818 34 A HN 0.496 nan 8.150 nan 0.000 0.443 35 A N -0.169 122.652 122.820 0.001 0.000 1.883 35 A HA -0.214 4.106 4.320 0.000 0.000 0.217 35 A C 2.280 179.874 177.584 0.017 0.000 1.186 35 A CA 1.933 53.975 52.037 0.007 0.000 0.624 35 A CB -0.562 18.442 19.000 0.007 0.000 0.822 35 A HN 0.573 nan 8.150 nan 0.000 0.444 36 R N -0.882 119.627 120.500 0.015 0.000 2.073 36 R HA -0.144 4.196 4.340 0.000 0.000 0.234 36 R C 2.087 178.415 176.300 0.047 0.000 1.134 36 R CA 1.764 57.878 56.100 0.022 0.000 0.952 36 R CB -0.461 29.842 30.300 0.005 0.000 0.850 36 R HN 0.421 nan 8.270 nan 0.000 0.433 37 L N 0.890 122.136 121.223 0.037 0.000 2.012 37 L HA -0.109 4.231 4.340 0.000 0.000 0.210 37 L C 2.339 179.266 176.870 0.094 0.000 1.073 37 L CA 2.262 57.146 54.840 0.074 0.000 0.748 37 L CB -0.843 41.245 42.059 0.050 0.000 0.891 37 L HN 0.289 nan 8.230 nan 0.000 0.431 38 A N -0.530 122.317 122.820 0.045 0.000 1.883 38 A HA -0.248 4.072 4.320 0.000 0.000 0.217 38 A C 2.148 179.750 177.584 0.029 0.000 1.186 38 A CA 1.945 53.995 52.037 0.023 0.000 0.624 38 A CB -0.872 18.132 19.000 0.007 0.000 0.822 38 A HN 0.622 nan 8.150 nan 0.000 0.444 39 N N -0.955 117.770 118.700 0.042 0.000 2.104 39 N HA -0.204 4.536 4.740 0.000 0.000 0.190 39 N C 1.665 177.210 175.510 0.058 0.000 1.024 39 N CA 1.869 54.944 53.050 0.041 0.000 0.853 39 N CB -0.577 37.936 38.487 0.043 0.000 1.008 39 N HN 0.839 nan 8.380 nan 0.000 0.424 40 H N 0.751 119.818 119.070 -0.004 0.000 2.326 40 H HA 0.096 4.652 4.556 0.000 0.000 0.301 40 H C 2.164 177.488 175.328 -0.005 0.000 1.081 40 H CA 1.285 57.332 56.048 -0.001 0.000 1.334 40 H CB -0.331 29.434 29.762 0.005 0.000 1.385 40 H HN 0.083 nan 8.280 nan 0.000 0.504 41 L N -0.454 120.724 121.223 -0.074 0.000 2.093 41 L HA -0.123 4.218 4.340 0.000 0.000 0.208 41 L C 2.477 179.265 176.870 -0.137 0.000 1.085 41 L CA 0.866 55.617 54.840 -0.148 0.000 0.755 41 L CB -0.245 41.778 42.059 -0.061 0.000 0.904 41 L HN 0.235 nan 8.230 nan 0.000 0.435 42 V N -0.414 119.450 119.914 -0.083 0.000 2.307 42 V HA -0.261 3.859 4.120 0.000 0.000 0.245 42 V C 2.048 178.096 176.094 -0.077 0.000 1.045 42 V CA 1.775 64.036 62.300 -0.065 0.000 1.024 42 V CB -0.483 31.319 31.823 -0.034 0.000 0.651 42 V HN 0.403 nan 8.190 nan 0.000 0.449 43 D N -0.398 119.951 120.400 -0.084 0.000 2.144 43 D HA -0.151 4.489 4.640 0.000 0.000 0.199 43 D C 2.303 178.538 176.300 -0.109 0.000 0.984 43 D CA 0.917 54.871 54.000 -0.077 0.000 0.834 43 D CB -0.222 40.548 40.800 -0.051 0.000 0.955 43 D HN 0.358 nan 8.370 nan 0.000 0.465 44 Q N -0.797 118.886 119.800 -0.196 0.000 2.364 44 Q HA 0.054 4.394 4.340 0.000 0.000 0.207 44 Q C 1.468 177.407 176.000 -0.102 0.000 0.970 44 Q CA 1.196 56.887 55.803 -0.186 0.000 0.888 44 Q CB 0.552 29.096 28.738 -0.322 0.000 0.951 44 Q HN 0.444 nan 8.270 nan 0.000 0.469 45 G N -0.956 107.792 108.800 -0.087 0.000 2.370 45 G HA2 -0.171 3.789 3.960 0.000 0.000 0.174 45 G HA3 -0.171 3.789 3.960 0.000 0.000 0.174 45 G C 0.097 174.968 174.900 -0.048 0.000 1.002 45 G CA -0.257 44.811 45.100 -0.054 0.000 0.730 45 G HN 0.256 nan 8.290 nan 0.000 0.497 46 C N 2.687 121.952 119.300 -0.059 0.000 2.653 46 C HA 0.464 4.925 4.460 0.000 0.000 0.421 46 C C 1.306 176.268 174.990 -0.047 0.000 1.334 46 C CA 0.641 59.628 59.018 -0.051 0.000 1.885 46 C CB 0.743 28.445 27.740 -0.064 0.000 2.645 46 C HN 0.595 nan 8.230 nan 0.000 0.601 47 D N 0.511 120.886 120.400 -0.042 0.000 2.363 47 D HA 0.317 4.957 4.640 0.000 0.000 0.214 47 D C 0.488 176.764 176.300 -0.039 0.000 1.093 47 D CA 0.075 54.050 54.000 -0.041 0.000 0.837 47 D CB 0.210 40.984 40.800 -0.044 0.000 0.948 47 D HN 0.718 nan 8.370 nan 0.000 0.507 48 G N -0.518 108.257 108.800 -0.042 0.000 2.677 48 G HA2 0.603 4.563 3.960 0.000 0.000 0.291 48 G HA3 0.603 4.563 3.960 0.000 0.000 0.291 48 G C -1.921 172.945 174.900 -0.057 0.000 1.435 48 G CA -0.921 44.154 45.100 -0.042 0.000 0.826 48 G HN 0.098 nan 8.290 nan 0.000 0.491 49 L N 0.022 121.212 121.223 -0.055 0.000 2.422 49 L HA 0.596 4.937 4.340 0.000 0.000 0.264 49 L C -0.600 176.219 176.870 -0.084 0.000 0.984 49 L CA -1.188 53.607 54.840 -0.074 0.000 0.819 49 L CB 2.581 44.606 42.059 -0.056 0.000 1.330 49 L HN 0.318 nan 8.230 nan 0.000 0.410 50 V N 3.003 122.855 119.914 -0.103 0.000 2.370 50 V HA 0.394 4.514 4.120 0.000 0.000 0.279 50 V C -0.013 176.041 176.094 -0.066 0.000 1.029 50 V CA -0.650 61.591 62.300 -0.098 0.000 0.870 50 V CB 1.794 33.538 31.823 -0.133 0.000 0.984 50 V HN 0.489 nan 8.190 nan 0.000 0.451 51 V N 2.142 122.025 119.914 -0.051 0.000 2.630 51 V HA 0.702 4.822 4.120 0.000 0.000 0.305 51 V C 0.516 176.599 176.094 -0.019 0.000 1.046 51 V CA -0.328 61.953 62.300 -0.032 0.000 0.934 51 V CB 1.323 33.127 31.823 -0.032 0.000 1.003 51 V HN 0.978 nan 8.190 nan 0.000 0.451 52 S N 1.340 117.036 115.700 -0.006 0.000 3.587 52 S HA -0.134 4.336 4.470 0.000 0.000 0.337 52 S C 0.802 175.414 174.600 0.019 0.000 1.119 52 S CA 0.782 58.989 58.200 0.012 0.000 0.976 52 S CB -1.845 61.365 63.200 0.016 0.000 0.922 52 S HN 1.871 nan 8.310 nan 0.000 0.503 53 G N 1.027 109.837 108.800 0.016 0.000 2.508 53 G HA2 0.458 4.419 3.960 0.000 0.000 0.278 53 G HA3 0.458 4.419 3.960 0.000 0.000 0.278 53 G C 0.947 175.879 174.900 0.053 0.000 1.389 53 G CA 0.236 45.361 45.100 0.041 0.000 1.050 53 G HN 0.371 nan 8.290 nan 0.000 0.522 54 T N 0.056 114.663 114.554 0.088 0.000 2.684 54 T HA -0.162 4.188 4.350 0.000 0.000 0.267 54 T C 2.496 177.220 174.700 0.040 0.000 1.036 54 T CA 2.091 64.225 62.100 0.057 0.000 1.148 54 T CB -0.521 68.407 68.868 0.100 0.000 0.863 54 T HN 0.423 nan 8.240 nan 0.000 0.436 55 T N 1.040 115.628 114.554 0.056 0.000 2.995 55 T HA 0.068 4.418 4.350 0.000 0.000 0.269 55 T C 2.046 176.760 174.700 0.023 0.000 1.091 55 T CA 0.966 63.093 62.100 0.046 0.000 1.128 55 T CB -0.457 68.467 68.868 0.094 0.000 0.891 55 T HN 0.534 nan 8.240 nan 0.000 0.492 56 G N 0.774 109.589 108.800 0.025 0.000 2.956 56 G HA2 0.096 4.056 3.960 0.000 0.000 0.207 56 G HA3 0.096 4.056 3.960 0.000 0.000 0.207 56 G C 0.175 175.081 174.900 0.011 0.000 1.162 56 G CA -0.209 44.889 45.100 -0.003 0.000 0.796 56 G HN 0.579 nan 8.290 nan 0.000 0.527 57 E N -0.214 120.005 120.200 0.031 0.000 2.476 57 E HA -0.286 4.064 4.350 0.000 0.000 0.251 57 E C 1.867 178.514 176.600 0.079 0.000 1.130 57 E CA 0.256 56.699 56.400 0.073 0.000 0.736 57 E CB -1.592 28.215 29.700 0.177 0.000 1.298 57 E HN 0.648 nan 8.360 nan 0.000 0.400 58 S N -1.126 114.599 115.700 0.041 0.000 2.407 58 S HA -0.175 4.295 4.470 0.000 0.000 0.235 58 S C -0.692 173.917 174.600 0.014 0.000 1.036 58 S CA 1.327 59.548 58.200 0.034 0.000 1.013 58 S CB -0.731 62.483 63.200 0.024 0.000 0.820 58 S HN 0.215 nan 8.310 nan 0.000 0.476 59 P HA 0.001 nan 4.420 nan 0.000 0.220 59 P C 1.368 178.659 177.300 -0.016 0.000 1.148 59 P CA 1.700 64.760 63.100 -0.066 0.000 0.803 59 P CB -0.317 31.304 31.700 -0.130 0.000 0.782 60 T N -6.333 108.233 114.554 0.019 0.000 3.044 60 T HA 0.138 4.488 4.350 0.000 0.000 0.260 60 T C 0.603 175.312 174.700 0.015 0.000 1.019 60 T CA -0.185 61.918 62.100 0.005 0.000 0.921 60 T CB -0.778 68.085 68.868 -0.009 0.000 1.053 60 T HN 0.077 nan 8.240 nan 0.000 0.533 61 T N 1.270 115.869 114.554 0.075 0.000 2.929 61 T HA 0.596 4.946 4.350 0.000 0.000 0.284 61 T C 0.350 175.094 174.700 0.074 0.000 1.014 61 T CA -0.517 61.638 62.100 0.092 0.000 1.051 61 T CB 1.522 70.491 68.868 0.169 0.000 1.028 61 T HN 0.324 nan 8.240 nan 0.000 0.485 62 T N -0.112 114.479 114.554 0.062 0.000 2.816 62 T HA 0.260 4.610 4.350 0.000 0.000 0.282 62 T C 0.646 175.398 174.700 0.086 0.000 0.993 62 T CA -0.551 61.588 62.100 0.065 0.000 0.994 62 T CB 0.434 69.325 68.868 0.038 0.000 1.025 62 T HN 0.503 nan 8.240 nan 0.000 0.529 63 D N 1.402 121.864 120.400 0.103 0.000 2.116 63 D HA -0.036 4.604 4.640 0.000 0.000 0.193 63 D C 2.335 178.678 176.300 0.072 0.000 0.998 63 D CA 1.915 55.983 54.000 0.113 0.000 0.836 63 D CB -0.990 39.886 40.800 0.127 0.000 0.951 63 D HN 0.811 nan 8.370 nan 0.000 0.449 64 G N 0.590 109.423 108.800 0.055 0.000 2.440 64 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 64 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 64 G C 1.525 176.452 174.900 0.045 0.000 1.154 64 G CA 0.743 45.868 45.100 0.041 0.000 0.767 64 G HN 0.308 nan 8.290 nan 0.000 0.552 65 E N 0.352 120.585 120.200 0.056 0.000 2.077 65 E HA -0.115 4.235 4.350 0.000 0.000 0.193 65 E C 2.560 179.200 176.600 0.067 0.000 0.989 65 E CA 1.033 57.475 56.400 0.071 0.000 0.800 65 E CB -0.087 29.673 29.700 0.100 0.000 0.746 65 E HN 0.382 nan 8.360 nan 0.000 0.452 66 K N 0.322 120.761 120.400 0.064 0.000 2.057 66 K HA -0.135 4.186 4.320 0.000 0.000 0.207 66 K C 2.107 178.725 176.600 0.030 0.000 1.049 66 K CA 0.908 57.225 56.287 0.049 0.000 0.931 66 K CB -0.014 32.516 32.500 0.049 0.000 0.714 66 K HN 0.095 nan 8.250 nan 0.000 0.440 67 I N 1.424 122.012 120.570 0.031 0.000 2.252 67 I HA -0.197 3.973 4.170 0.000 0.000 0.245 67 I C 2.270 178.395 176.117 0.013 0.000 1.102 67 I CA 1.405 62.716 61.300 0.018 0.000 1.385 67 I CB -0.888 37.125 38.000 0.021 0.000 1.064 67 I HN 0.253 nan 8.210 nan 0.000 0.414 68 E N 0.819 121.032 120.200 0.022 0.000 2.070 68 E HA -0.278 4.073 4.350 0.000 0.000 0.197 68 E C 2.258 178.868 176.600 0.015 0.000 1.004 68 E CA 1.538 57.950 56.400 0.021 0.000 0.805 68 E CB -0.144 29.575 29.700 0.032 0.000 0.744 68 E HN 0.341 nan 8.360 nan 0.000 0.451 69 L N 0.396 121.631 121.223 0.020 0.000 2.056 69 L HA -0.123 4.218 4.340 0.000 0.000 0.207 69 L C 2.242 179.108 176.870 -0.006 0.000 1.078 69 L CA 1.294 56.139 54.840 0.009 0.000 0.749 69 L CB -0.383 41.683 42.059 0.011 0.000 0.901 69 L HN 0.250 nan 8.230 nan 0.000 0.433 70 L N -0.298 120.919 121.223 -0.010 0.000 2.083 70 L HA -0.176 4.164 4.340 0.000 0.000 0.209 70 L C 2.684 179.533 176.870 -0.035 0.000 1.083 70 L CA 1.760 56.583 54.840 -0.028 0.000 0.752 70 L CB -0.742 41.298 42.059 -0.032 0.000 0.899 70 L HN 0.320 nan 8.230 nan 0.000 0.433 71 R N -0.470 120.017 120.500 -0.022 0.000 2.062 71 R HA -0.083 4.257 4.340 0.000 0.000 0.229 71 R C 2.184 178.474 176.300 -0.016 0.000 1.128 71 R CA 1.211 57.298 56.100 -0.021 0.000 0.960 71 R CB -0.427 29.867 30.300 -0.011 0.000 0.855 71 R HN 0.514 nan 8.270 nan 0.000 0.432 72 A N 0.379 123.194 122.820 -0.009 0.000 1.917 72 A HA -0.140 4.180 4.320 0.000 0.000 0.219 72 A C 2.235 179.814 177.584 -0.008 0.000 1.182 72 A CA 1.812 53.846 52.037 -0.005 0.000 0.633 72 A CB -0.518 18.482 19.000 -0.000 0.000 0.819 72 A HN 0.239 nan 8.150 nan 0.000 0.448 73 V N -0.387 119.518 119.914 -0.016 0.000 2.488 73 V HA -0.158 3.962 4.120 0.000 0.000 0.246 73 V C 2.500 178.583 176.094 -0.019 0.000 1.046 73 V CA 1.512 63.802 62.300 -0.016 0.000 1.053 73 V CB -0.655 31.154 31.823 -0.023 0.000 0.679 73 V HN 0.546 nan 8.190 nan 0.000 0.458 74 L N 0.175 121.376 121.223 -0.038 0.000 2.012 74 L HA -0.235 4.105 4.340 0.000 0.000 0.210 74 L C 2.653 179.517 176.870 -0.010 0.000 1.073 74 L CA 2.147 56.960 54.840 -0.045 0.000 0.748 74 L CB -0.511 41.496 42.059 -0.086 0.000 0.891 74 L HN 0.403 nan 8.230 nan 0.000 0.431 75 E N 0.283 120.478 120.200 -0.009 0.000 2.077 75 E HA -0.221 4.130 4.350 0.000 0.000 0.193 75 E C 2.054 178.659 176.600 0.007 0.000 0.989 75 E CA 1.553 57.954 56.400 0.001 0.000 0.800 75 E CB -0.094 29.606 29.700 -0.000 0.000 0.746 75 E HN 0.388 nan 8.360 nan 0.000 0.452 76 A N 0.021 122.845 122.820 0.006 0.000 1.855 76 A HA -0.069 4.252 4.320 0.000 0.000 0.215 76 A C 2.184 179.776 177.584 0.013 0.000 1.191 76 A CA 2.238 54.281 52.037 0.009 0.000 0.613 76 A CB -0.334 18.671 19.000 0.009 0.000 0.829 76 A HN 0.561 nan 8.150 nan 0.000 0.442 77 V N -4.329 115.596 119.914 0.017 0.000 3.382 77 V HA 0.432 4.552 4.120 0.000 0.000 0.296 77 V C 1.722 177.844 176.094 0.047 0.000 1.529 77 V CA 0.712 63.025 62.300 0.022 0.000 1.048 77 V CB -0.377 31.454 31.823 0.014 0.000 0.878 77 V HN 0.375 nan 8.190 nan 0.000 0.442 78 G N 0.623 109.463 108.800 0.066 0.000 2.448 78 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 78 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 78 G C 0.983 175.970 174.900 0.146 0.000 1.127 78 G CA 1.204 46.399 45.100 0.158 0.000 0.766 78 G HN 0.511 nan 8.290 nan 0.000 0.552 79 D N -0.019 120.421 120.400 0.067 0.000 2.312 79 D HA -0.017 4.624 4.640 0.000 0.000 0.211 79 D C 2.451 178.753 176.300 0.004 0.000 0.964 79 D CA 0.676 54.695 54.000 0.032 0.000 0.877 79 D CB 0.078 40.890 40.800 0.019 0.000 0.924 79 D HN 0.637 nan 8.370 nan 0.000 0.515 80 R N -0.899 119.605 120.500 0.006 0.000 2.541 80 R HA 0.580 4.921 4.340 0.000 0.000 0.332 80 R C -0.031 176.256 176.300 -0.022 0.000 0.951 80 R CA -0.248 55.843 56.100 -0.015 0.000 1.136 80 R CB 0.924 31.218 30.300 -0.011 0.000 1.449 80 R HN -0.050 nan 8.270 nan 0.000 0.531 81 A N 1.338 124.153 122.820 -0.007 0.000 2.606 81 A HA 0.679 4.999 4.320 0.000 0.000 0.293 81 A C -1.313 176.282 177.584 0.018 0.000 1.082 81 A CA -1.072 50.958 52.037 -0.011 0.000 0.685 81 A CB 1.356 20.354 19.000 -0.005 0.000 1.284 81 A HN 0.112 nan 8.150 nan 0.000 0.408 82 R N 0.534 121.036 120.500 0.004 0.000 2.308 82 R HA 0.501 4.841 4.340 0.000 0.000 0.305 82 R C -0.980 175.432 176.300 0.188 0.000 1.053 82 R CA -0.499 55.659 56.100 0.097 0.000 0.957 82 R CB 0.763 31.051 30.300 -0.020 0.000 1.022 82 R HN 0.397 nan 8.270 nan 0.000 0.461 83 V N 5.277 125.419 119.914 0.381 0.000 2.313 83 V HA 0.279 4.399 4.120 0.000 0.000 0.278 83 V C -0.027 176.064 176.094 -0.005 0.000 1.017 83 V CA -0.814 61.522 62.300 0.060 0.000 0.823 83 V CB 1.158 32.942 31.823 -0.064 0.000 1.010 83 V HN 0.454 nan 8.190 nan 0.000 0.443 84 I N 4.303 124.859 120.570 -0.024 0.000 2.359 84 I HA 0.669 4.839 4.170 0.000 0.000 0.294 84 I C 0.621 176.705 176.117 -0.056 0.000 0.987 84 I CA -0.613 60.662 61.300 -0.042 0.000 1.225 84 I CB 1.598 39.547 38.000 -0.085 0.000 1.366 84 I HN 0.661 nan 8.210 nan 0.000 0.466 85 A N 4.779 127.571 122.820 -0.047 0.000 2.292 85 A HA 0.730 5.051 4.320 0.000 0.000 0.319 85 A C 0.471 178.040 177.584 -0.025 0.000 1.206 85 A CA -0.473 51.542 52.037 -0.037 0.000 0.835 85 A CB 0.398 19.377 19.000 -0.034 0.000 1.164 85 A HN 0.841 nan 8.150 nan 0.000 0.505 86 G N 0.445 109.236 108.800 -0.016 0.000 2.313 86 G HA2 0.495 4.455 3.960 0.000 0.000 0.250 86 G HA3 0.495 4.455 3.960 0.000 0.000 0.250 86 G C 0.554 175.460 174.900 0.011 0.000 1.281 86 G CA 0.475 45.581 45.100 0.011 0.000 0.917 86 G HN 1.624 nan 8.290 nan 0.000 0.501 87 A N 2.180 125.014 122.820 0.023 0.000 2.653 87 A HA 0.662 4.983 4.320 0.000 0.000 0.248 87 A C 0.962 178.539 177.584 -0.010 0.000 1.211 87 A CA 0.581 52.615 52.037 -0.005 0.000 0.991 87 A CB 0.415 19.408 19.000 -0.011 0.000 1.252 87 A HN 1.195 nan 8.150 nan 0.000 0.593 88 G N -0.333 108.495 108.800 0.046 0.000 2.453 88 G HA2 0.561 4.522 3.960 0.000 0.000 0.323 88 G HA3 0.561 4.522 3.960 0.000 0.000 0.323 88 G C -0.112 174.810 174.900 0.037 0.000 1.198 88 G CA 0.292 45.423 45.100 0.052 0.000 0.959 88 G HN 0.528 nan 8.290 nan 0.000 0.482 89 T N -2.396 112.133 114.554 -0.042 0.000 2.633 89 T HA 0.370 4.720 4.350 0.000 0.000 0.262 89 T C 0.832 175.286 174.700 -0.409 0.000 0.920 89 T CA -0.525 61.482 62.100 -0.154 0.000 1.062 89 T CB 0.690 69.531 68.868 -0.046 0.000 1.390 89 T HN 0.793 nan 8.240 nan 0.000 0.549 90 Y N -0.457 119.405 120.300 -0.730 0.000 2.462 90 Y HA 0.446 4.996 4.550 0.001 0.000 0.293 90 Y C 0.035 175.765 175.900 -0.284 0.000 1.195 90 Y CA -1.014 56.700 58.100 -0.643 0.000 1.276 90 Y CB 0.138 38.232 38.460 -0.611 0.000 1.082 90 Y HN 0.362 nan 8.280 nan 0.000 0.514 91 D N 1.093 121.600 120.400 0.177 0.000 2.549 91 D HA 0.162 4.802 4.640 0.000 0.000 0.251 91 D C 0.474 176.874 176.300 0.166 0.000 1.153 91 D CA -0.356 53.731 54.000 0.144 0.000 0.861 91 D CB 2.266 43.221 40.800 0.258 0.000 1.207 91 D HN 0.085 nan 8.370 nan 0.000 0.543 92 T N 2.134 116.777 114.554 0.148 0.000 2.737 92 T HA -0.073 4.277 4.350 0.000 0.000 0.265 92 T C 1.883 176.629 174.700 0.077 0.000 1.038 92 T CA 1.591 63.791 62.100 0.167 0.000 1.144 92 T CB -0.097 68.861 68.868 0.149 0.000 0.866 92 T HN 0.551 nan 8.240 nan 0.000 0.434 93 A N 1.176 124.043 122.820 0.078 0.000 1.892 93 A HA -0.254 4.066 4.320 0.000 0.000 0.218 93 A C 2.089 179.751 177.584 0.129 0.000 1.188 93 A CA 2.253 54.334 52.037 0.072 0.000 0.631 93 A CB -1.194 17.838 19.000 0.053 0.000 0.822 93 A HN 0.771 nan 8.150 nan 0.000 0.447 94 H N -0.789 118.305 119.070 0.040 0.000 2.353 94 H HA -0.094 4.462 4.556 0.000 0.000 0.300 94 H C 2.400 177.756 175.328 0.046 0.000 1.090 94 H CA 1.240 57.318 56.048 0.050 0.000 1.327 94 H CB 0.175 29.985 29.762 0.081 0.000 1.383 94 H HN 0.491 nan 8.280 nan 0.000 0.508 95 S N 0.548 116.277 115.700 0.049 0.000 2.359 95 S HA -0.157 4.314 4.470 0.000 0.000 0.224 95 S C 2.216 176.794 174.600 -0.038 0.000 1.035 95 S CA 1.323 59.493 58.200 -0.050 0.000 1.018 95 S CB -0.221 62.977 63.200 -0.005 0.000 0.876 95 S HN 0.350 nan 8.310 nan 0.000 0.448 96 I N 1.252 121.807 120.570 -0.025 0.000 2.118 96 I HA -0.289 3.882 4.170 0.000 0.000 0.241 96 I C 2.747 178.872 176.117 0.013 0.000 1.070 96 I CA 1.441 62.728 61.300 -0.021 0.000 1.327 96 I CB -0.373 37.616 38.000 -0.017 0.000 1.034 96 I HN 0.220 nan 8.210 nan 0.000 0.405 97 R N -0.058 120.475 120.500 0.056 0.000 2.091 97 R HA -0.195 4.145 4.340 0.000 0.000 0.238 97 R C 2.252 178.592 176.300 0.068 0.000 1.136 97 R CA 1.314 57.460 56.100 0.077 0.000 0.959 97 R CB -0.441 29.941 30.300 0.137 0.000 0.856 97 R HN 0.240 nan 8.270 nan 0.000 0.437 98 L N 0.511 121.772 121.223 0.063 0.000 2.005 98 L HA -0.047 4.293 4.340 0.000 0.000 0.207 98 L C 2.369 179.242 176.870 0.005 0.000 1.072 98 L CA 1.892 56.748 54.840 0.027 0.000 0.744 98 L CB -1.142 40.884 42.059 -0.055 0.000 0.895 98 L HN 0.124 nan 8.230 nan 0.000 0.433 99 A N -0.690 122.124 122.820 -0.010 0.000 1.892 99 A HA -0.283 4.038 4.320 0.000 0.000 0.218 99 A C 2.339 179.920 177.584 -0.005 0.000 1.188 99 A CA 2.126 54.155 52.037 -0.013 0.000 0.631 99 A CB -0.541 18.443 19.000 -0.028 0.000 0.822 99 A HN 0.462 nan 8.150 nan 0.000 0.447 100 K N -0.658 119.743 120.400 0.002 0.000 2.057 100 K HA -0.092 4.228 4.320 0.000 0.000 0.207 100 K C 2.300 178.905 176.600 0.009 0.000 1.049 100 K CA 1.160 57.451 56.287 0.007 0.000 0.931 100 K CB -0.316 32.191 32.500 0.012 0.000 0.714 100 K HN 0.476 nan 8.250 nan 0.000 0.440 101 A N 0.851 123.680 122.820 0.015 0.000 1.930 101 A HA -0.143 4.177 4.320 0.000 0.000 0.217 101 A C 2.398 179.984 177.584 0.004 0.000 1.175 101 A CA 1.244 53.290 52.037 0.015 0.000 0.627 101 A CB -0.749 18.268 19.000 0.029 0.000 0.815 101 A HN 0.384 nan 8.150 nan 0.000 0.443 102 C N -1.002 118.298 119.300 -0.001 0.000 2.446 102 C HA 0.108 4.568 4.460 0.000 0.000 0.277 102 C C 3.300 178.277 174.990 -0.021 0.000 1.275 102 C CA 0.666 59.675 59.018 -0.015 0.000 1.727 102 C CB -1.287 26.442 27.740 -0.018 0.000 2.010 102 C HN 0.702 nan 8.230 nan 0.000 0.486 103 A N 0.717 123.531 122.820 -0.010 0.000 1.933 103 A HA 0.035 4.356 4.320 0.000 0.000 0.218 103 A C 2.352 179.933 177.584 -0.005 0.000 1.175 103 A CA 2.086 54.120 52.037 -0.005 0.000 0.628 103 A CB -0.868 18.135 19.000 0.005 0.000 0.814 103 A HN 0.585 nan 8.150 nan 0.000 0.444 104 A N -0.679 122.140 122.820 -0.002 0.000 1.972 104 A HA -0.109 4.211 4.320 0.000 0.000 0.219 104 A C 1.866 179.446 177.584 -0.008 0.000 1.169 104 A CA 1.637 53.674 52.037 -0.001 0.000 0.635 104 A CB -0.321 18.681 19.000 0.004 0.000 0.810 104 A HN 0.416 nan 8.150 nan 0.000 0.446 105 E N -1.321 118.869 120.200 -0.017 0.000 2.285 105 E HA 0.093 4.443 4.350 0.000 0.000 0.194 105 E C 1.293 177.865 176.600 -0.047 0.000 0.997 105 E CA 0.866 57.249 56.400 -0.027 0.000 0.845 105 E CB -0.197 29.484 29.700 -0.032 0.000 0.782 105 E HN 0.842 nan 8.360 nan 0.000 0.491 106 G N 0.578 109.346 108.800 -0.053 0.000 2.141 106 G HA2 -0.189 3.771 3.960 0.000 0.000 0.164 106 G HA3 -0.189 3.771 3.960 0.000 0.000 0.164 106 G C 0.432 175.224 174.900 -0.180 0.000 1.009 106 G CA 0.050 45.105 45.100 -0.074 0.000 0.677 106 G HN 0.481 nan 8.290 nan 0.000 0.508 107 A N -0.491 122.237 122.820 -0.154 0.000 2.555 107 A HA 0.466 4.786 4.320 0.000 0.000 0.233 107 A C 0.940 178.433 177.584 -0.152 0.000 1.060 107 A CA 1.395 53.313 52.037 -0.199 0.000 0.759 107 A CB 0.053 18.996 19.000 -0.095 0.000 0.995 107 A HN 0.706 nan 8.150 nan 0.000 0.506 108 H N 0.677 119.745 119.070 -0.004 0.000 2.544 108 H HA 0.356 4.912 4.556 0.000 0.000 0.269 108 H C 1.121 176.461 175.328 0.021 0.000 0.970 108 H CA 0.506 56.558 56.048 0.006 0.000 1.219 108 H CB 0.511 30.269 29.762 -0.007 0.000 1.421 108 H HN 0.880 nan 8.280 nan 0.000 0.555 109 G N -0.381 108.476 108.800 0.096 0.000 2.506 109 G HA2 0.470 4.430 3.960 0.000 0.000 0.292 109 G HA3 0.470 4.430 3.960 0.000 0.000 0.292 109 G C -1.957 172.946 174.900 0.005 0.000 1.425 109 G CA -0.875 44.260 45.100 0.058 0.000 0.788 109 G HN 0.006 nan 8.290 nan 0.000 0.490 110 L N -0.185 121.033 121.223 -0.008 0.000 2.354 110 L HA 0.715 5.055 4.340 0.000 0.000 0.269 110 L C -1.080 175.771 176.870 -0.032 0.000 1.005 110 L CA -1.048 53.781 54.840 -0.019 0.000 0.819 110 L CB 2.219 44.271 42.059 -0.012 0.000 1.311 110 L HN 0.461 nan 8.230 nan 0.000 0.423 111 L N 3.209 124.418 121.223 -0.024 0.000 2.325 111 L HA 0.633 4.973 4.340 0.000 0.000 0.281 111 L C -1.030 175.884 176.870 0.075 0.000 1.004 111 L CA -0.282 54.547 54.840 -0.018 0.000 0.823 111 L CB 1.785 43.798 42.059 -0.078 0.000 1.236 111 L HN 0.269 nan 8.230 nan 0.000 0.415 112 V N 6.116 126.118 119.914 0.146 0.000 2.380 112 V HA 0.366 4.487 4.120 0.000 0.000 0.286 112 V C -0.020 176.327 176.094 0.422 0.000 1.015 112 V CA -0.775 61.683 62.300 0.262 0.000 0.834 112 V CB 1.579 33.572 31.823 0.284 0.000 1.009 112 V HN 0.578 nan 8.190 nan 0.000 0.428 113 V N 4.822 124.961 119.914 0.375 0.000 2.811 113 V HA 0.228 4.348 4.120 0.000 0.000 0.302 113 V C 0.988 177.270 176.094 0.313 0.000 1.063 113 V CA 0.330 62.830 62.300 0.334 0.000 1.088 113 V CB 1.833 33.800 31.823 0.240 0.000 0.982 113 V HN 1.010 nan 8.190 nan 0.000 0.485 114 T N 9.166 123.910 114.554 0.316 0.000 2.849 114 T HA 0.058 4.408 4.350 0.000 0.000 0.289 114 T C -2.424 172.225 174.700 -0.084 0.000 1.010 114 T CA -0.166 62.056 62.100 0.203 0.000 1.161 114 T CB 0.188 69.164 68.868 0.179 0.000 0.989 114 T HN 0.624 nan 8.240 nan 0.000 0.523 115 P HA -0.007 nan 4.420 nan 0.000 0.259 115 P C -0.604 176.536 177.300 -0.266 0.000 1.163 115 P CA 0.281 63.066 63.100 -0.524 0.000 0.760 115 P CB -0.033 31.296 31.700 -0.618 0.000 0.762 116 Y N 2.666 122.984 120.300 0.031 0.000 2.432 116 Y HA 0.394 4.944 4.550 0.000 0.000 0.322 116 Y C 1.587 177.647 175.900 0.267 0.000 1.246 116 Y CA -1.131 57.020 58.100 0.086 0.000 1.268 116 Y CB -0.048 38.425 38.460 0.022 0.000 1.276 116 Y HN 0.527 nan 8.280 nan 0.000 0.499 117 Y N -0.052 120.408 120.300 0.265 0.000 2.760 117 Y HA -0.437 4.113 4.550 0.001 0.000 0.484 117 Y C 1.864 177.835 175.900 0.117 0.000 1.172 117 Y CA 3.103 61.337 58.100 0.224 0.000 2.808 117 Y CB -1.900 36.790 38.460 0.385 0.000 0.948 117 Y HN 0.766 nan 8.280 nan 0.000 0.551 118 S N 0.833 116.499 115.700 -0.057 0.000 2.528 118 S HA 0.149 4.619 4.470 0.000 0.000 0.219 118 S C 0.692 175.185 174.600 -0.178 0.000 0.985 118 S CA 0.577 58.630 58.200 -0.245 0.000 0.914 118 S CB -0.184 62.921 63.200 -0.158 0.000 0.776 118 S HN 0.527 nan 8.310 nan 0.000 0.526 119 K N 1.549 121.885 120.400 -0.107 0.000 3.393 119 K HA -0.092 4.228 4.320 0.000 0.000 0.272 119 K C -2.563 173.988 176.600 -0.082 0.000 1.004 119 K CA 0.441 56.680 56.287 -0.080 0.000 0.764 119 K CB -1.804 30.649 32.500 -0.079 0.000 1.373 119 K HN 0.490 nan 8.250 nan 0.000 0.458 120 P HA 0.123 nan 4.420 nan 0.000 0.270 120 P C -2.161 175.110 177.300 -0.048 0.000 1.223 120 P CA -0.921 62.129 63.100 -0.084 0.000 0.785 120 P CB 0.079 31.708 31.700 -0.117 0.000 0.923 121 P HA 0.116 nan 4.420 nan 0.000 0.276 121 P C 0.901 178.205 177.300 0.007 0.000 1.261 121 P CA -0.199 62.895 63.100 -0.010 0.000 0.800 121 P CB 0.740 32.435 31.700 -0.008 0.000 1.066 122 Q N 0.821 120.636 119.800 0.025 0.000 2.112 122 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 122 Q C 2.126 178.160 176.000 0.057 0.000 0.987 122 Q CA 1.901 57.735 55.803 0.051 0.000 0.858 122 Q CB -0.558 28.212 28.738 0.053 0.000 0.905 122 Q HN 0.601 nan 8.270 nan 0.000 0.420 123 R N -0.418 120.106 120.500 0.039 0.000 2.148 123 R HA -0.034 4.307 4.340 0.000 0.000 0.227 123 R C 2.139 178.462 176.300 0.037 0.000 1.103 123 R CA 1.440 57.564 56.100 0.041 0.000 0.983 123 R CB -0.769 29.548 30.300 0.028 0.000 0.874 123 R HN 0.183 nan 8.270 nan 0.000 0.451 124 G N 1.991 110.801 108.800 0.016 0.000 2.402 124 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 124 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 124 G C 1.579 176.479 174.900 0.001 0.000 1.162 124 G CA 0.485 45.583 45.100 -0.003 0.000 0.777 124 G HN 0.164 nan 8.290 nan 0.000 0.539 125 L N -0.202 121.028 121.223 0.012 0.000 2.046 125 L HA -0.133 4.207 4.340 0.000 0.000 0.208 125 L C 2.980 179.965 176.870 0.192 0.000 1.077 125 L CA 1.580 56.440 54.840 0.033 0.000 0.747 125 L CB -0.497 41.648 42.059 0.143 0.000 0.896 125 L HN 0.316 nan 8.230 nan 0.000 0.432 126 Q N -0.075 119.839 119.800 0.191 0.000 2.050 126 Q HA -0.229 4.112 4.340 0.000 0.000 0.202 126 Q C 2.303 178.393 176.000 0.151 0.000 0.980 126 Q CA 1.903 57.828 55.803 0.203 0.000 0.840 126 Q CB -0.083 28.733 28.738 0.129 0.000 0.898 126 Q HN 0.515 nan 8.270 nan 0.000 0.424 127 A N -0.189 122.687 122.820 0.093 0.000 1.902 127 A HA -0.260 4.060 4.320 0.000 0.000 0.217 127 A C 1.768 179.376 177.584 0.041 0.000 1.181 127 A CA 1.902 53.975 52.037 0.060 0.000 0.623 127 A CB -0.991 18.032 19.000 0.039 0.000 0.818 127 A HN 0.688 nan 8.150 nan 0.000 0.443 128 H N -1.528 117.492 119.070 -0.084 0.000 2.293 128 H HA -0.140 4.417 4.556 0.000 0.000 0.300 128 H C 1.624 176.853 175.328 -0.164 0.000 1.082 128 H CA 2.306 58.244 56.048 -0.183 0.000 1.308 128 H CB -0.381 29.171 29.762 -0.351 0.000 1.375 128 H HN 0.396 nan 8.280 nan 0.000 0.495 129 F N 0.342 120.258 119.950 -0.056 0.000 2.171 129 F HA -0.143 4.384 4.527 0.000 0.000 0.300 129 F C 2.742 178.419 175.800 -0.206 0.000 1.090 129 F CA 1.629 59.545 58.000 -0.140 0.000 1.293 129 F CB -0.858 38.130 39.000 -0.019 0.000 1.013 129 F HN 0.211 nan 8.300 nan 0.000 0.486 130 T N -0.276 114.307 114.554 0.048 0.000 2.777 130 T HA -0.149 4.201 4.350 0.000 0.000 0.266 130 T C 2.317 176.973 174.700 -0.074 0.000 1.040 130 T CA 1.301 63.389 62.100 -0.021 0.000 1.141 130 T CB -0.637 68.275 68.868 0.074 0.000 0.868 130 T HN 0.273 nan 8.240 nan 0.000 0.444 131 A N 0.998 123.769 122.820 -0.082 0.000 1.902 131 A HA -0.032 4.288 4.320 0.000 0.000 0.217 131 A C 2.572 180.078 177.584 -0.129 0.000 1.181 131 A CA 1.289 53.274 52.037 -0.087 0.000 0.623 131 A CB -0.951 17.997 19.000 -0.087 0.000 0.818 131 A HN 0.357 nan 8.150 nan 0.000 0.443 132 V N -0.095 119.689 119.914 -0.217 0.000 2.307 132 V HA -0.229 3.891 4.120 0.000 0.000 0.245 132 V C 3.042 179.048 176.094 -0.146 0.000 1.045 132 V CA 1.849 64.035 62.300 -0.191 0.000 1.024 132 V CB -1.309 30.360 31.823 -0.257 0.000 0.651 132 V HN 0.598 nan 8.190 nan 0.000 0.449 133 A N -0.209 122.479 122.820 -0.220 0.000 1.978 133 A HA -0.261 4.059 4.320 0.000 0.000 0.220 133 A C 1.924 179.394 177.584 -0.190 0.000 1.170 133 A CA 2.085 53.901 52.037 -0.368 0.000 0.636 133 A CB -0.559 17.863 19.000 -0.964 0.000 0.810 133 A HN 0.533 nan 8.150 nan 0.000 0.448 134 D N -0.528 119.830 120.400 -0.071 0.000 2.317 134 D HA 0.145 4.786 4.640 0.000 0.000 0.211 134 D C 1.984 178.306 176.300 0.036 0.000 0.966 134 D CA 1.013 55.064 54.000 0.085 0.000 0.876 134 D CB -0.089 40.765 40.800 0.089 0.000 0.927 134 D HN 0.436 nan 8.370 nan 0.000 0.519 135 A N 0.004 122.820 122.820 -0.008 0.000 2.016 135 A HA 0.084 4.404 4.320 0.000 0.000 0.217 135 A C 1.360 178.947 177.584 0.004 0.000 1.162 135 A CA 1.275 53.309 52.037 -0.006 0.000 0.662 135 A CB -0.067 18.918 19.000 -0.025 0.000 0.812 135 A HN 0.322 nan 8.150 nan 0.000 0.450 136 T N -5.008 109.549 114.554 0.007 0.000 2.838 136 T HA 0.512 4.862 4.350 0.000 0.000 0.292 136 T C -0.360 174.357 174.700 0.029 0.000 1.113 136 T CA -0.536 61.573 62.100 0.015 0.000 1.008 136 T CB 1.344 70.217 68.868 0.008 0.000 1.259 136 T HN -0.095 nan 8.240 nan 0.000 0.520 137 E N 0.584 120.803 120.200 0.032 0.000 2.437 137 E HA 0.314 4.665 4.350 0.000 0.000 0.189 137 E C 0.297 176.922 176.600 0.042 0.000 1.054 137 E CA -0.136 56.288 56.400 0.040 0.000 0.874 137 E CB -0.213 29.510 29.700 0.038 0.000 1.011 137 E HN 0.543 nan 8.360 nan 0.000 0.474 138 L N 3.049 124.293 121.223 0.035 0.000 2.439 138 L HA 0.163 4.503 4.340 0.000 0.000 0.269 138 L C -1.868 175.015 176.870 0.022 0.000 1.179 138 L CA -1.664 53.202 54.840 0.043 0.000 0.828 138 L CB 0.006 42.084 42.059 0.033 0.000 1.106 138 L HN -0.178 nan 8.230 nan 0.000 0.467 139 P HA 0.054 nan 4.420 nan 0.000 0.268 139 P C -0.923 176.364 177.300 -0.022 0.000 1.205 139 P CA -0.098 62.987 63.100 -0.026 0.000 0.771 139 P CB 0.983 32.754 31.700 0.119 0.000 0.858 140 M N 3.685 123.241 119.600 -0.073 0.000 2.326 140 M HA 0.383 4.863 4.480 0.000 0.000 0.306 140 M C -1.564 174.686 176.300 -0.083 0.000 1.054 140 M CA -0.909 54.352 55.300 -0.065 0.000 0.922 140 M CB 1.298 33.850 32.600 -0.081 0.000 1.632 140 M HN 0.144 nan 8.290 nan 0.000 0.436 141 L N 5.628 126.804 121.223 -0.078 0.000 2.289 141 L HA 0.490 4.831 4.340 0.000 0.000 0.285 141 L C -0.697 176.112 176.870 -0.102 0.000 1.049 141 L CA -0.814 53.962 54.840 -0.106 0.000 0.804 141 L CB 1.382 43.361 42.059 -0.133 0.000 1.195 141 L HN 0.705 nan 8.230 nan 0.000 0.428 142 L N 3.122 124.233 121.223 -0.186 0.000 2.397 142 L HA 0.195 4.535 4.340 0.000 0.000 0.271 142 L C -0.716 176.130 176.870 -0.040 0.000 1.148 142 L CA -0.242 54.456 54.840 -0.235 0.000 0.825 142 L CB 0.299 42.061 42.059 -0.494 0.000 1.117 142 L HN 0.443 nan 8.230 nan 0.000 0.456 143 Y N 2.796 123.056 120.300 -0.067 0.000 2.464 143 Y HA 0.274 4.825 4.550 0.001 0.000 0.326 143 Y C -0.708 175.210 175.900 0.030 0.000 0.969 143 Y CA -1.954 56.133 58.100 -0.022 0.000 1.270 143 Y CB 0.923 39.403 38.460 0.032 0.000 1.103 143 Y HN 0.490 nan 8.280 nan 0.000 0.491 144 D N 6.592 127.089 120.400 0.161 0.000 2.411 144 D HA 0.221 4.861 4.640 0.000 0.000 0.225 144 D C -0.750 175.545 176.300 -0.009 0.000 1.156 144 D CA 0.217 54.244 54.000 0.046 0.000 0.874 144 D CB 0.083 40.916 40.800 0.056 0.000 1.034 144 D HN 0.658 nan 8.370 nan 0.000 0.502 145 I N 5.816 126.296 120.570 -0.149 0.000 2.867 145 I HA 0.256 4.427 4.170 0.000 0.000 0.282 145 I C -1.951 174.122 176.117 -0.073 0.000 1.437 145 I CA -1.950 59.253 61.300 -0.162 0.000 0.918 145 I CB 1.688 39.411 38.000 -0.461 0.000 1.612 145 I HN 0.127 nan 8.210 nan 0.000 0.592 146 P HA -0.060 nan 4.420 nan 0.000 0.220 146 P C 1.499 178.811 177.300 0.020 0.000 1.148 146 P CA 1.238 64.351 63.100 0.022 0.000 0.803 146 P CB 0.097 31.823 31.700 0.043 0.000 0.782 147 G N -0.044 108.766 108.800 0.017 0.000 2.470 147 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 147 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 147 G C 1.766 176.671 174.900 0.008 0.000 1.121 147 G CA 0.320 45.432 45.100 0.020 0.000 0.766 147 G HN 0.284 nan 8.290 nan 0.000 0.553 148 R N -0.433 120.058 120.500 -0.015 0.000 2.142 148 R HA 0.164 4.504 4.340 0.000 0.000 0.204 148 R C 2.535 178.847 176.300 0.020 0.000 1.059 148 R CA 0.704 56.789 56.100 -0.025 0.000 1.055 148 R CB 0.029 30.280 30.300 -0.081 0.000 0.976 148 R HN 0.212 nan 8.270 nan 0.000 0.483 149 S N 0.209 115.930 115.700 0.036 0.000 2.501 149 S HA 0.142 4.612 4.470 0.000 0.000 0.220 149 S C 1.080 175.743 174.600 0.106 0.000 0.997 149 S CA 0.606 58.879 58.200 0.120 0.000 0.919 149 S CB 0.833 64.091 63.200 0.096 0.000 0.778 149 S HN 0.491 nan 8.310 nan 0.000 0.523 150 A N 0.077 122.936 122.820 0.065 0.000 3.383 150 A HA -0.161 4.160 4.320 0.000 0.000 0.264 150 A C 0.491 178.097 177.584 0.036 0.000 1.154 150 A CA 0.902 52.970 52.037 0.051 0.000 1.179 150 A CB -2.301 16.736 19.000 0.061 0.000 1.133 150 A HN 1.217 nan 8.150 nan 0.000 0.933 151 V N -3.532 116.405 119.914 0.038 0.000 2.841 151 V HA 0.880 5.000 4.120 0.000 0.000 0.310 151 V C -2.826 173.298 176.094 0.050 0.000 1.090 151 V CA -1.741 60.580 62.300 0.035 0.000 0.930 151 V CB 2.284 34.120 31.823 0.023 0.000 1.014 151 V HN 0.372 nan 8.190 nan 0.000 0.425 152 P HA 0.526 nan 4.420 nan 0.000 0.278 152 P C -0.479 176.875 177.300 0.089 0.000 1.258 152 P CA -0.562 62.580 63.100 0.070 0.000 0.811 152 P CB 1.324 33.066 31.700 0.070 0.000 1.063 153 I N 1.540 122.170 120.570 0.099 0.000 2.308 153 I HA 0.131 4.301 4.170 0.000 0.000 0.293 153 I C 1.161 177.326 176.117 0.081 0.000 1.078 153 I CA -0.400 60.962 61.300 0.104 0.000 1.292 153 I CB -0.074 37.962 38.000 0.060 0.000 1.423 153 I HN 0.145 nan 8.210 nan 0.000 0.493 154 E N 8.471 128.719 120.200 0.079 0.000 2.415 154 E HA 0.039 4.389 4.350 0.000 0.000 0.262 154 E C -1.398 175.244 176.600 0.069 0.000 1.038 154 E CA -1.433 55.010 56.400 0.072 0.000 0.921 154 E CB 0.452 30.189 29.700 0.062 0.000 0.950 154 E HN 0.350 nan 8.360 nan 0.000 0.438 155 P HA -0.196 nan 4.420 nan 0.000 0.216 155 P C 0.608 177.942 177.300 0.057 0.000 1.153 155 P CA 1.294 64.437 63.100 0.072 0.000 0.858 155 P CB 0.310 32.051 31.700 0.068 0.000 0.789 156 D N -1.001 119.429 120.400 0.050 0.000 2.149 156 D HA -0.103 4.537 4.640 0.000 0.000 0.198 156 D C 1.912 178.239 176.300 0.045 0.000 0.990 156 D CA 1.388 55.414 54.000 0.043 0.000 0.839 156 D CB -0.888 39.936 40.800 0.040 0.000 0.948 156 D HN 0.177 nan 8.370 nan 0.000 0.460 157 T N 0.688 115.274 114.554 0.052 0.000 2.812 157 T HA -0.007 4.344 4.350 0.000 0.000 0.264 157 T C 2.227 176.947 174.700 0.034 0.000 1.042 157 T CA 0.379 62.514 62.100 0.058 0.000 1.140 157 T CB -0.075 68.843 68.868 0.083 0.000 0.870 157 T HN 0.149 nan 8.240 nan 0.000 0.445 158 I N 0.940 121.523 120.570 0.021 0.000 2.127 158 I HA -0.228 3.942 4.170 0.000 0.000 0.241 158 I C 2.797 178.920 176.117 0.010 0.000 1.075 158 I CA 1.480 62.774 61.300 -0.010 0.000 1.334 158 I CB -0.365 37.649 38.000 0.024 0.000 1.040 158 I HN 0.141 nan 8.210 nan 0.000 0.405 159 R N 0.757 121.277 120.500 0.033 0.000 2.091 159 R HA -0.157 4.183 4.340 0.000 0.000 0.238 159 R C 2.480 178.796 176.300 0.028 0.000 1.136 159 R CA 1.586 57.705 56.100 0.033 0.000 0.959 159 R CB -0.565 29.756 30.300 0.034 0.000 0.856 159 R HN 0.396 nan 8.270 nan 0.000 0.437 160 A N 1.131 123.970 122.820 0.032 0.000 1.902 160 A HA -0.135 4.185 4.320 0.000 0.000 0.217 160 A C 2.164 179.773 177.584 0.041 0.000 1.181 160 A CA 1.237 53.296 52.037 0.037 0.000 0.623 160 A CB -0.547 18.480 19.000 0.045 0.000 0.818 160 A HN 0.198 nan 8.150 nan 0.000 0.443 161 L N -0.787 120.454 121.223 0.032 0.000 2.201 161 L HA -0.156 4.184 4.340 0.000 0.000 0.212 161 L C 3.003 179.889 176.870 0.026 0.000 1.105 161 L CA 0.722 55.578 54.840 0.026 0.000 0.775 161 L CB -0.502 41.530 42.059 -0.045 0.000 0.913 161 L HN 0.441 nan 8.230 nan 0.000 0.440 162 A N 0.176 123.002 122.820 0.009 0.000 2.032 162 A HA -0.243 4.077 4.320 0.000 0.000 0.221 162 A C 2.429 180.024 177.584 0.017 0.000 1.165 162 A CA 2.135 54.176 52.037 0.007 0.000 0.645 162 A CB -0.569 18.441 19.000 0.016 0.000 0.807 162 A HN 0.541 nan 8.150 nan 0.000 0.453 163 S N -1.620 114.096 115.700 0.027 0.000 2.558 163 S HA 0.020 4.491 4.470 0.000 0.000 0.217 163 S C 0.759 175.361 174.600 0.003 0.000 0.975 163 S CA -0.246 57.959 58.200 0.009 0.000 0.912 163 S CB -0.524 62.678 63.200 0.004 0.000 0.776 163 S HN 0.609 nan 8.310 nan 0.000 0.526 164 H N 4.179 123.229 119.070 -0.034 0.000 3.004 164 H HA 0.139 4.695 4.556 0.000 0.000 0.316 164 H C -1.590 173.699 175.328 -0.064 0.000 1.014 164 H CA -0.993 55.031 56.048 -0.039 0.000 1.454 164 H CB 1.311 31.052 29.762 -0.034 0.000 1.472 164 H HN 0.140 nan 8.280 nan 0.000 0.571 165 P HA -0.129 nan 4.420 nan 0.000 0.219 165 P C 0.692 177.993 177.300 0.002 0.000 1.146 165 P CA 1.006 64.056 63.100 -0.083 0.000 0.808 165 P CB 0.559 32.173 31.700 -0.143 0.000 0.779 166 N N -0.401 118.459 118.700 0.267 0.000 2.424 166 N HA 0.056 4.797 4.740 0.000 0.000 0.178 166 N C 0.824 176.304 175.510 -0.050 0.000 1.060 166 N CA 0.296 53.395 53.050 0.082 0.000 0.901 166 N CB 0.009 38.569 38.487 0.121 0.000 0.979 166 N HN 0.269 nan 8.380 nan 0.000 0.451 167 I N 2.103 122.671 120.570 -0.004 0.000 2.308 167 I HA 0.026 4.196 4.170 0.000 0.000 0.293 167 I C 1.249 177.294 176.117 -0.120 0.000 1.078 167 I CA -0.278 60.966 61.300 -0.093 0.000 1.292 167 I CB 0.989 38.935 38.000 -0.090 0.000 1.423 167 I HN -0.141 nan 8.210 nan 0.000 0.493 168 V N 2.604 122.426 119.914 -0.153 0.000 3.645 168 V HA 0.651 4.771 4.120 0.000 0.000 0.275 168 V C 0.640 176.707 176.094 -0.044 0.000 1.356 168 V CA 0.476 62.678 62.300 -0.164 0.000 1.051 168 V CB 0.174 31.779 31.823 -0.362 0.000 0.828 168 V HN 0.777 nan 8.190 nan 0.000 0.441 169 G N -0.647 108.114 108.800 -0.065 0.000 2.489 169 G HA2 0.553 4.513 3.960 0.000 0.000 0.305 169 G HA3 0.553 4.513 3.960 0.000 0.000 0.305 169 G C -1.958 172.816 174.900 -0.209 0.000 1.311 169 G CA 0.042 45.094 45.100 -0.079 0.000 0.813 169 G HN 0.446 nan 8.290 nan 0.000 0.480 170 V N 0.532 120.221 119.914 -0.375 0.000 2.623 170 V HA 0.518 4.638 4.120 0.000 0.000 0.304 170 V C -0.280 175.556 176.094 -0.430 0.000 1.054 170 V CA -0.912 61.072 62.300 -0.526 0.000 0.882 170 V CB 1.837 33.011 31.823 -1.081 0.000 1.002 170 V HN 0.817 nan 8.190 nan 0.000 0.424 171 K N 3.024 123.286 120.400 -0.231 0.000 2.262 171 K HA 0.380 4.701 4.320 0.000 0.000 0.282 171 K C -0.799 175.763 176.600 -0.062 0.000 1.066 171 K CA -0.327 55.853 56.287 -0.179 0.000 0.901 171 K CB 0.766 33.067 32.500 -0.332 0.000 1.089 171 K HN 0.831 nan 8.250 nan 0.000 0.476 172 D N 3.175 123.485 120.400 -0.150 0.000 2.233 172 D HA 0.325 4.965 4.640 0.000 0.000 0.240 172 D C -0.150 176.285 176.300 0.225 0.000 1.074 172 D CA -0.421 53.595 54.000 0.027 0.000 0.838 172 D CB 1.564 42.352 40.800 -0.021 0.000 1.124 172 D HN 0.520 nan 8.370 nan 0.000 0.475 173 A N 4.029 127.028 122.820 0.297 0.000 2.545 173 A HA 0.123 4.444 4.320 0.000 0.000 0.263 173 A C 1.573 179.302 177.584 0.241 0.000 1.202 173 A CA -0.335 51.874 52.037 0.287 0.000 0.959 173 A CB -0.066 19.097 19.000 0.271 0.000 1.124 173 A HN 0.563 nan 8.150 nan 0.000 0.543 174 K N -0.024 120.531 120.400 0.258 0.000 2.366 174 K HA 0.210 4.530 4.320 0.000 0.000 0.198 174 K C 1.034 177.768 176.600 0.224 0.000 1.044 174 K CA 1.007 57.419 56.287 0.210 0.000 0.973 174 K CB -0.240 32.377 32.500 0.195 0.000 0.767 174 K HN 0.899 nan 8.250 nan 0.000 0.475 175 A N 1.348 124.363 122.820 0.324 0.000 2.899 175 A HA -0.187 4.133 4.320 0.000 0.000 0.257 175 A C 0.102 177.737 177.584 0.084 0.000 1.335 175 A CA 1.181 53.326 52.037 0.180 0.000 0.924 175 A CB -2.179 16.872 19.000 0.085 0.000 1.105 175 A HN 0.569 nan 8.150 nan 0.000 0.765 176 D N 0.075 120.592 120.400 0.195 0.000 2.558 176 D HA 0.461 5.102 4.640 0.000 0.000 0.221 176 D C 1.212 177.552 176.300 0.066 0.000 1.143 176 D CA -0.022 54.052 54.000 0.124 0.000 1.010 176 D CB -0.368 40.529 40.800 0.160 0.000 1.068 176 D HN 0.491 nan 8.370 nan 0.000 0.511 177 L N 1.407 122.510 121.223 -0.200 0.000 2.012 177 L HA -0.209 4.131 4.340 0.000 0.000 0.210 177 L C 2.204 178.974 176.870 -0.167 0.000 1.073 177 L CA 1.159 55.690 54.840 -0.516 0.000 0.748 177 L CB -0.510 41.178 42.059 -0.619 0.000 0.891 177 L HN 0.446 nan 8.230 nan 0.000 0.431 178 H N -0.909 118.078 119.070 -0.138 0.000 2.319 178 H HA -0.203 4.353 4.556 0.000 0.000 0.299 178 H C 2.544 177.857 175.328 -0.024 0.000 1.092 178 H CA 2.025 58.030 56.048 -0.071 0.000 1.302 178 H CB -0.074 29.658 29.762 -0.049 0.000 1.373 178 H HN 0.223 nan 8.280 nan 0.000 0.497 179 S N -0.911 114.781 115.700 -0.013 0.000 2.355 179 S HA -0.091 4.380 4.470 0.000 0.000 0.222 179 S C 2.511 177.095 174.600 -0.026 0.000 1.031 179 S CA 1.202 59.376 58.200 -0.044 0.000 0.993 179 S CB -1.049 62.200 63.200 0.081 0.000 0.859 179 S HN 0.708 nan 8.310 nan 0.000 0.453 180 G N 1.143 109.994 108.800 0.085 0.000 2.476 180 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 180 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 180 G C 1.704 176.413 174.900 -0.318 0.000 1.164 180 G CA 1.237 46.284 45.100 -0.089 0.000 0.768 180 G HN 0.728 nan 8.290 nan 0.000 0.560 181 A N 0.274 123.014 122.820 -0.133 0.000 1.892 181 A HA -0.186 4.134 4.320 0.000 0.000 0.218 181 A C 2.358 179.851 177.584 -0.153 0.000 1.188 181 A CA 2.211 54.168 52.037 -0.133 0.000 0.631 181 A CB -0.531 18.409 19.000 -0.100 0.000 0.822 181 A HN 0.488 nan 8.150 nan 0.000 0.447 182 Q N -0.725 118.967 119.800 -0.181 0.000 2.046 182 Q HA -0.069 4.272 4.340 0.000 0.000 0.200 182 Q C 2.099 178.048 176.000 -0.085 0.000 0.975 182 Q CA 1.438 57.155 55.803 -0.144 0.000 0.836 182 Q CB -0.313 28.311 28.738 -0.190 0.000 0.896 182 Q HN 0.747 nan 8.270 nan 0.000 0.428 183 I N 0.454 120.982 120.570 -0.070 0.000 2.118 183 I HA -0.376 3.794 4.170 0.000 0.000 0.241 183 I C 2.453 178.569 176.117 -0.001 0.000 1.070 183 I CA 1.365 62.665 61.300 0.001 0.000 1.327 183 I CB -0.302 37.758 38.000 0.100 0.000 1.034 183 I HN 0.328 nan 8.210 nan 0.000 0.405 184 M N 0.083 119.628 119.600 -0.092 0.000 2.082 184 M HA -0.261 4.219 4.480 0.000 0.000 0.258 184 M C 2.542 178.832 176.300 -0.017 0.000 1.069 184 M CA 2.241 57.511 55.300 -0.049 0.000 1.102 184 M CB -0.516 32.001 32.600 -0.139 0.000 1.336 184 M HN 0.386 nan 8.290 nan 0.000 0.404 185 A N -0.025 122.773 122.820 -0.037 0.000 1.902 185 A HA -0.178 4.142 4.320 0.000 0.000 0.217 185 A C 1.713 179.292 177.584 -0.008 0.000 1.181 185 A CA 1.957 53.982 52.037 -0.021 0.000 0.623 185 A CB -0.606 18.375 19.000 -0.032 0.000 0.818 185 A HN 0.410 nan 8.150 nan 0.000 0.443 186 D N -1.106 119.290 120.400 -0.008 0.000 2.194 186 D HA -0.053 4.587 4.640 0.000 0.000 0.204 186 D C 2.025 178.333 176.300 0.013 0.000 0.964 186 D CA 1.969 55.971 54.000 0.002 0.000 0.846 186 D CB -0.115 40.686 40.800 0.001 0.000 0.962 186 D HN 0.628 nan 8.370 nan 0.000 0.490 187 T N -4.425 110.143 114.554 0.023 0.000 2.959 187 T HA 0.342 4.692 4.350 0.000 0.000 0.254 187 T C 1.698 176.419 174.700 0.034 0.000 1.003 187 T CA 0.689 62.807 62.100 0.030 0.000 0.950 187 T CB 0.878 69.772 68.868 0.044 0.000 1.090 187 T HN 0.120 nan 8.240 nan 0.000 0.503 188 G N 1.890 110.713 108.800 0.038 0.000 2.175 188 G HA2 -0.244 3.716 3.960 0.000 0.000 0.265 188 G HA3 -0.244 3.716 3.960 0.000 0.000 0.265 188 G C 0.065 175.005 174.900 0.066 0.000 0.979 188 G CA 0.349 45.477 45.100 0.046 0.000 0.663 188 G HN 0.664 nan 8.290 nan 0.000 0.533 189 L N 0.668 121.943 121.223 0.087 0.000 2.525 189 L HA 0.387 4.727 4.340 0.000 0.000 0.278 189 L C 1.290 178.257 176.870 0.162 0.000 1.218 189 L CA 0.290 55.194 54.840 0.106 0.000 0.878 189 L CB 0.585 42.724 42.059 0.133 0.000 1.127 189 L HN 0.401 nan 8.230 nan 0.000 0.492 190 A N 4.187 127.073 122.820 0.111 0.000 2.354 190 A HA 0.476 4.797 4.320 0.000 0.000 0.269 190 A C -1.069 176.556 177.584 0.068 0.000 1.109 190 A CA -0.179 51.901 52.037 0.072 0.000 0.800 190 A CB 0.267 19.297 19.000 0.049 0.000 1.045 190 A HN 0.516 nan 8.150 nan 0.000 0.489 191 Y N 0.027 120.164 120.300 -0.272 0.000 2.409 191 Y HA 0.537 5.087 4.550 0.000 0.000 0.339 191 Y C -0.815 174.763 175.900 -0.537 0.000 1.033 191 Y CA -0.376 57.501 58.100 -0.371 0.000 1.094 191 Y CB 1.742 39.891 38.460 -0.518 0.000 1.210 191 Y HN 0.605 nan 8.280 nan 0.000 0.456 192 Y N 0.472 120.604 120.300 -0.281 0.000 2.376 192 Y HA 0.300 4.850 4.550 0.000 0.000 0.340 192 Y C 0.243 175.951 175.900 -0.320 0.000 0.965 192 Y CA -0.931 57.046 58.100 -0.205 0.000 1.078 192 Y CB 2.100 40.460 38.460 -0.166 0.000 1.193 192 Y HN 0.491 nan 8.280 nan 0.000 0.452 193 S N 1.896 117.575 115.700 -0.034 0.000 2.515 193 S HA 0.171 4.641 4.470 0.000 0.000 0.285 193 S C 0.938 175.567 174.600 0.047 0.000 1.265 193 S CA 0.281 58.462 58.200 -0.032 0.000 1.079 193 S CB -0.186 63.159 63.200 0.241 0.000 0.877 193 S HN 0.985 nan 8.310 nan 0.000 0.493 194 G N 3.108 111.928 108.800 0.032 0.000 3.605 194 G HA2 0.241 4.202 3.960 0.000 0.000 0.277 194 G HA3 0.241 4.202 3.960 0.000 0.000 0.277 194 G C -0.394 174.585 174.900 0.131 0.000 1.093 194 G CA -0.285 44.847 45.100 0.053 0.000 0.821 194 G HN 0.699 nan 8.290 nan 0.000 0.532 195 D N -0.337 120.142 120.400 0.133 0.000 2.613 195 D HA 0.113 4.753 4.640 0.000 0.000 0.230 195 D C 0.308 176.637 176.300 0.050 0.000 1.365 195 D CA -0.551 53.518 54.000 0.116 0.000 0.976 195 D CB 1.170 42.070 40.800 0.167 0.000 1.415 195 D HN -0.123 nan 8.370 nan 0.000 0.589 196 D N 2.481 122.873 120.400 -0.013 0.000 2.203 196 D HA -0.184 4.456 4.640 0.000 0.000 0.199 196 D C 1.713 177.961 176.300 -0.087 0.000 0.997 196 D CA 1.334 55.273 54.000 -0.102 0.000 0.863 196 D CB 0.223 40.976 40.800 -0.079 0.000 0.928 196 D HN 0.572 nan 8.370 nan 0.000 0.458 197 A N 0.373 123.179 122.820 -0.022 0.000 2.019 197 A HA -0.099 4.221 4.320 0.000 0.000 0.219 197 A C 2.101 179.672 177.584 -0.021 0.000 1.164 197 A CA 0.841 52.867 52.037 -0.017 0.000 0.644 197 A CB -0.309 18.694 19.000 0.005 0.000 0.805 197 A HN 0.250 nan 8.150 nan 0.000 0.449 198 L N -0.548 120.684 121.223 0.016 0.000 2.857 198 L HA 0.106 4.446 4.340 0.000 0.000 0.249 198 L C 1.242 178.166 176.870 0.090 0.000 1.172 198 L CA -0.377 54.484 54.840 0.035 0.000 0.980 198 L CB -0.227 41.872 42.059 0.066 0.000 1.299 198 L HN 0.206 nan 8.230 nan 0.000 0.535 199 N N 1.146 119.802 118.700 -0.074 0.000 2.021 199 N HA -0.243 4.497 4.740 0.000 0.000 0.198 199 N C 1.734 177.258 175.510 0.025 0.000 1.041 199 N CA 1.581 54.463 53.050 -0.279 0.000 0.862 199 N CB -0.263 37.614 38.487 -1.017 0.000 1.048 199 N HN 0.210 nan 8.380 nan 0.000 0.427 200 L N 1.619 122.828 121.223 -0.024 0.000 2.005 200 L HA 0.001 4.342 4.340 0.000 0.000 0.207 200 L C -0.966 175.889 176.870 -0.024 0.000 1.072 200 L CA 1.811 56.658 54.840 0.012 0.000 0.744 200 L CB -1.672 40.416 42.059 0.049 0.000 0.895 200 L HN 0.074 nan 8.230 nan 0.000 0.433 201 P HA -0.202 nan 4.420 nan 0.000 0.216 201 P C 1.224 178.455 177.300 -0.115 0.000 1.153 201 P CA 1.909 64.944 63.100 -0.108 0.000 0.858 201 P CB -0.260 31.317 31.700 -0.205 0.000 0.789 202 W N -0.763 120.520 121.300 -0.027 0.000 2.381 202 W HA -0.078 4.583 4.660 0.001 0.000 0.301 202 W C 2.251 178.715 176.519 -0.092 0.000 1.205 202 W CA 0.338 57.675 57.345 -0.015 0.000 1.285 202 W CB -0.720 28.776 29.460 0.059 0.000 1.133 202 W HN -0.149 nan 8.180 nan 0.000 0.521 203 L N -0.121 121.133 121.223 0.051 0.000 2.042 203 L HA -0.268 4.072 4.340 0.000 0.000 0.210 203 L C 2.625 179.273 176.870 -0.370 0.000 1.076 203 L CA 1.380 55.991 54.840 -0.382 0.000 0.749 203 L CB -1.354 40.092 42.059 -1.022 0.000 0.893 203 L HN 0.014 nan 8.230 nan 0.000 0.432 204 A N -0.525 122.179 122.820 -0.194 0.000 1.978 204 A HA -0.199 4.122 4.320 0.000 0.000 0.220 204 A C 2.149 179.801 177.584 0.113 0.000 1.170 204 A CA 1.542 53.668 52.037 0.149 0.000 0.636 204 A CB -0.306 18.779 19.000 0.141 0.000 0.810 204 A HN 0.338 nan 8.150 nan 0.000 0.448 205 M N -1.595 118.046 119.600 0.067 0.000 2.561 205 M HA 0.156 4.636 4.480 0.000 0.000 0.238 205 M C 1.355 177.716 176.300 0.102 0.000 1.131 205 M CA 0.962 56.307 55.300 0.075 0.000 1.046 205 M CB -0.651 31.971 32.600 0.037 0.000 1.532 205 M HN 0.807 nan 8.290 nan 0.000 0.497 206 G N 0.688 109.546 108.800 0.097 0.000 2.131 206 G HA2 -0.096 3.864 3.960 0.000 0.000 0.201 206 G HA3 -0.096 3.864 3.960 0.000 0.000 0.201 206 G C 0.296 175.209 174.900 0.023 0.000 1.000 206 G CA 0.027 45.162 45.100 0.058 0.000 0.680 206 G HN 0.747 nan 8.290 nan 0.000 0.514 207 A N -0.247 122.609 122.820 0.061 0.000 2.520 207 A HA 0.599 4.920 4.320 0.000 0.000 0.235 207 A C 1.639 179.112 177.584 -0.186 0.000 1.065 207 A CA 1.564 53.574 52.037 -0.045 0.000 0.764 207 A CB 0.246 19.270 19.000 0.040 0.000 1.002 207 A HN 0.773 nan 8.150 nan 0.000 0.502 208 T N 0.760 115.081 114.554 -0.388 0.000 2.904 208 T HA 0.365 4.715 4.350 0.000 0.000 0.267 208 T C 1.088 175.507 174.700 -0.468 0.000 1.059 208 T CA 1.572 63.390 62.100 -0.471 0.000 1.137 208 T CB -0.189 68.267 68.868 -0.686 0.000 0.879 208 T HN 1.524 nan 8.240 nan 0.000 0.467 209 G N -0.234 108.258 108.800 -0.514 0.000 2.399 209 G HA2 0.443 4.403 3.960 0.000 0.000 0.256 209 G HA3 0.443 4.403 3.960 0.000 0.000 0.256 209 G C -1.880 173.037 174.900 0.027 0.000 1.236 209 G CA -1.035 43.816 45.100 -0.415 0.000 0.914 209 G HN 0.253 nan 8.290 nan 0.000 0.482 210 F N 0.214 120.258 119.950 0.156 0.000 2.520 210 F HA 0.670 5.197 4.527 0.000 0.000 0.322 210 F C 0.042 175.903 175.800 0.102 0.000 1.103 210 F CA -0.969 57.101 58.000 0.118 0.000 0.926 210 F CB 2.502 41.531 39.000 0.050 0.000 1.154 210 F HN 0.076 nan 8.300 nan 0.000 0.453 211 I N 2.521 123.224 120.570 0.222 0.000 2.388 211 I HA 0.195 4.366 4.170 0.000 0.000 0.281 211 I C -0.240 175.881 176.117 0.007 0.000 1.046 211 I CA -0.150 61.152 61.300 0.003 0.000 1.187 211 I CB 1.305 39.192 38.000 -0.188 0.000 1.351 211 I HN 0.477 nan 8.210 nan 0.000 0.472 212 S N 4.149 119.864 115.700 0.025 0.000 2.537 212 S HA 0.491 4.961 4.470 0.000 0.000 0.301 212 S C 0.733 175.339 174.600 0.010 0.000 1.092 212 S CA -0.611 57.603 58.200 0.023 0.000 1.048 212 S CB 1.941 65.177 63.200 0.061 0.000 1.053 212 S HN 0.330 nan 8.310 nan 0.000 0.501 213 V N 5.261 125.208 119.914 0.054 0.000 2.575 213 V HA 0.008 4.129 4.120 0.000 0.000 0.242 213 V C 2.076 178.294 176.094 0.206 0.000 1.045 213 V CA 1.474 63.868 62.300 0.156 0.000 1.065 213 V CB -0.627 31.270 31.823 0.123 0.000 0.717 213 V HN 0.929 nan 8.190 nan 0.000 0.467 214 I N -0.136 120.493 120.570 0.097 0.000 3.001 214 I HA 0.025 4.195 4.170 0.000 0.000 0.268 214 I C 2.246 178.416 176.117 0.089 0.000 1.267 214 I CA 1.298 62.652 61.300 0.090 0.000 1.472 214 I CB -0.579 37.445 38.000 0.040 0.000 1.089 214 I HN 0.135 nan 8.210 nan 0.000 0.468 215 A N 1.400 124.252 122.820 0.053 0.000 2.032 215 A HA -0.262 4.058 4.320 0.000 0.000 0.221 215 A C 1.894 179.483 177.584 0.009 0.000 1.165 215 A CA 2.027 54.075 52.037 0.018 0.000 0.645 215 A CB -1.317 17.671 19.000 -0.021 0.000 0.807 215 A HN 0.660 nan 8.150 nan 0.000 0.453 216 H N -0.697 118.394 119.070 0.034 0.000 2.390 216 H HA -0.057 4.500 4.556 0.000 0.000 0.298 216 H C 1.657 177.030 175.328 0.075 0.000 1.106 216 H CA 2.021 58.099 56.048 0.049 0.000 1.297 216 H CB -0.052 29.727 29.762 0.029 0.000 1.375 216 H HN 0.461 nan 8.280 nan 0.000 0.509 217 L N -2.087 119.245 121.223 0.182 0.000 2.537 217 L HA 0.340 4.680 4.340 0.000 0.000 0.224 217 L C 1.285 178.214 176.870 0.098 0.000 1.065 217 L CA 0.502 55.421 54.840 0.132 0.000 0.860 217 L CB 0.587 42.703 42.059 0.095 0.000 1.086 217 L HN 0.128 nan 8.230 nan 0.000 0.482 218 A N -0.496 122.370 122.820 0.077 0.000 2.585 218 A HA 0.619 4.939 4.320 0.000 0.000 0.281 218 A C 1.604 179.217 177.584 0.048 0.000 0.945 218 A CA 0.432 52.504 52.037 0.058 0.000 1.031 218 A CB 0.026 19.058 19.000 0.052 0.000 1.221 218 A HN 0.124 nan 8.150 nan 0.000 0.496 219 A N 0.242 123.080 122.820 0.029 0.000 1.915 219 A HA -0.061 4.259 4.320 0.000 0.000 0.220 219 A C 2.292 179.886 177.584 0.016 0.000 1.198 219 A CA 2.555 54.598 52.037 0.010 0.000 0.647 219 A CB -1.156 17.814 19.000 -0.050 0.000 0.825 219 A HN 1.123 nan 8.150 nan 0.000 0.456 220 G N -1.500 107.301 108.800 0.002 0.000 2.440 220 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 220 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 220 G C 1.632 176.552 174.900 0.032 0.000 1.154 220 G CA 1.058 46.161 45.100 0.006 0.000 0.767 220 G HN 0.659 nan 8.290 nan 0.000 0.552 221 Q N -0.457 119.370 119.800 0.046 0.000 2.123 221 Q HA 0.138 4.479 4.340 0.000 0.000 0.199 221 Q C 2.687 178.744 176.000 0.095 0.000 0.966 221 Q CA 0.510 56.349 55.803 0.061 0.000 0.845 221 Q CB -0.178 28.593 28.738 0.055 0.000 0.907 221 Q HN 0.428 nan 8.270 nan 0.000 0.439 222 L N 0.312 121.606 121.223 0.118 0.000 2.083 222 L HA -0.209 4.131 4.340 0.000 0.000 0.209 222 L C 2.560 179.541 176.870 0.184 0.000 1.083 222 L CA 1.071 56.041 54.840 0.218 0.000 0.752 222 L CB -0.364 41.852 42.059 0.262 0.000 0.899 222 L HN 0.166 nan 8.230 nan 0.000 0.433 223 R N 0.874 121.428 120.500 0.090 0.000 2.081 223 R HA -0.173 4.167 4.340 0.000 0.000 0.235 223 R C 1.986 178.310 176.300 0.040 0.000 1.131 223 R CA 1.637 57.757 56.100 0.034 0.000 0.960 223 R CB -0.337 29.968 30.300 0.008 0.000 0.856 223 R HN 0.371 nan 8.270 nan 0.000 0.436 224 E N 0.182 120.416 120.200 0.056 0.000 2.077 224 E HA -0.181 4.169 4.350 0.000 0.000 0.193 224 E C 2.014 178.666 176.600 0.087 0.000 0.989 224 E CA 1.322 57.757 56.400 0.057 0.000 0.800 224 E CB -0.246 29.485 29.700 0.051 0.000 0.746 224 E HN 0.339 nan 8.360 nan 0.000 0.452 225 L N 0.891 122.190 121.223 0.127 0.000 1.994 225 L HA -0.228 4.113 4.340 0.000 0.000 0.208 225 L C 2.295 179.282 176.870 0.194 0.000 1.071 225 L CA 1.227 56.179 54.840 0.187 0.000 0.745 225 L CB -0.159 42.051 42.059 0.250 0.000 0.892 225 L HN 0.169 nan 8.230 nan 0.000 0.431 226 L N -0.651 120.637 121.223 0.109 0.000 2.013 226 L HA -0.270 4.070 4.340 0.000 0.000 0.212 226 L C 2.611 179.517 176.870 0.061 0.000 1.073 226 L CA 1.725 56.557 54.840 -0.015 0.000 0.753 226 L CB -0.599 41.340 42.059 -0.200 0.000 0.890 226 L HN 0.271 nan 8.230 nan 0.000 0.432 227 S N -0.344 115.384 115.700 0.046 0.000 2.368 227 S HA -0.115 4.355 4.470 0.000 0.000 0.224 227 S C 2.188 176.824 174.600 0.060 0.000 1.029 227 S CA 1.030 59.254 58.200 0.040 0.000 0.988 227 S CB -0.334 62.879 63.200 0.021 0.000 0.838 227 S HN 0.494 nan 8.310 nan 0.000 0.462 228 A N 1.067 123.936 122.820 0.081 0.000 1.902 228 A HA -0.043 4.277 4.320 0.000 0.000 0.217 228 A C 1.894 179.518 177.584 0.067 0.000 1.181 228 A CA 1.284 53.360 52.037 0.065 0.000 0.623 228 A CB -0.874 18.172 19.000 0.077 0.000 0.818 228 A HN 0.468 nan 8.150 nan 0.000 0.443 229 F N 0.894 120.858 119.950 0.023 0.000 2.075 229 F HA -0.043 4.484 4.527 0.000 0.000 0.297 229 F C 2.389 178.192 175.800 0.005 0.000 1.113 229 F CA 1.876 59.892 58.000 0.025 0.000 1.218 229 F CB -0.567 38.461 39.000 0.047 0.000 0.984 229 F HN 0.226 nan 8.300 nan 0.000 0.472 230 G N -1.263 107.674 108.800 0.229 0.000 2.471 230 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 230 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 230 G C 1.617 176.518 174.900 0.002 0.000 1.125 230 G CA 0.888 46.065 45.100 0.129 0.000 0.775 230 G HN 0.500 nan 8.290 nan 0.000 0.548 231 S N -0.727 114.961 115.700 -0.021 0.000 2.522 231 S HA 0.343 4.814 4.470 0.000 0.000 0.227 231 S C 1.797 176.349 174.600 -0.080 0.000 0.986 231 S CA 1.067 59.244 58.200 -0.039 0.000 0.929 231 S CB -0.065 63.120 63.200 -0.024 0.000 0.769 231 S HN 1.493 nan 8.310 nan 0.000 0.529 232 G N 0.862 109.571 108.800 -0.151 0.000 2.148 232 G HA2 -0.178 3.783 3.960 0.000 0.000 0.203 232 G HA3 -0.178 3.783 3.960 0.000 0.000 0.203 232 G C -0.317 174.470 174.900 -0.189 0.000 0.993 232 G CA 0.024 45.001 45.100 -0.204 0.000 0.661 232 G HN 0.593 nan 8.290 nan 0.000 0.518 233 D N 1.138 121.444 120.400 -0.156 0.000 2.505 233 D HA 0.429 5.070 4.640 0.000 0.000 0.242 233 D C 1.782 178.024 176.300 -0.097 0.000 1.136 233 D CA -0.843 53.099 54.000 -0.096 0.000 0.954 233 D CB -0.192 40.582 40.800 -0.043 0.000 1.002 233 D HN 0.063 nan 8.370 nan 0.000 0.512 234 I N 1.636 122.121 120.570 -0.141 0.000 2.353 234 I HA -0.096 4.074 4.170 0.000 0.000 0.248 234 I C 2.297 178.422 176.117 0.015 0.000 1.119 234 I CA 0.540 61.785 61.300 -0.092 0.000 1.417 234 I CB -1.411 36.514 38.000 -0.125 0.000 1.078 234 I HN 0.327 nan 8.210 nan 0.000 0.421 235 A N 0.734 123.551 122.820 -0.004 0.000 1.933 235 A HA -0.186 4.134 4.320 0.000 0.000 0.218 235 A C 2.454 180.057 177.584 0.031 0.000 1.175 235 A CA 2.399 54.445 52.037 0.015 0.000 0.628 235 A CB -1.030 17.971 19.000 0.002 0.000 0.814 235 A HN 0.398 nan 8.150 nan 0.000 0.444 236 T N -0.072 114.498 114.554 0.027 0.000 2.857 236 T HA 0.095 4.446 4.350 0.000 0.000 0.266 236 T C 2.239 176.982 174.700 0.071 0.000 1.048 236 T CA 1.246 63.370 62.100 0.040 0.000 1.139 236 T CB -0.374 68.511 68.868 0.029 0.000 0.874 236 T HN 0.586 nan 8.240 nan 0.000 0.455 237 A N 1.757 124.639 122.820 0.102 0.000 1.908 237 A HA -0.159 4.161 4.320 0.000 0.000 0.218 237 A C 2.273 179.945 177.584 0.147 0.000 1.181 237 A CA 1.959 54.099 52.037 0.172 0.000 0.627 237 A CB -0.583 18.609 19.000 0.320 0.000 0.818 237 A HN 0.403 nan 8.150 nan 0.000 0.445 238 R N -0.300 120.273 120.500 0.121 0.000 2.073 238 R HA -0.153 4.188 4.340 0.000 0.000 0.234 238 R C 2.323 178.661 176.300 0.063 0.000 1.134 238 R CA 1.911 58.065 56.100 0.090 0.000 0.952 238 R CB -0.266 30.077 30.300 0.073 0.000 0.850 238 R HN 0.567 nan 8.270 nan 0.000 0.433 239 K N 0.342 120.775 120.400 0.055 0.000 2.044 239 K HA -0.176 4.144 4.320 0.000 0.000 0.210 239 K C 1.952 178.580 176.600 0.047 0.000 1.049 239 K CA 1.943 58.256 56.287 0.044 0.000 0.927 239 K CB -0.141 32.381 32.500 0.037 0.000 0.713 239 K HN 0.208 nan 8.250 nan 0.000 0.443 240 I N 0.944 121.551 120.570 0.061 0.000 2.252 240 I HA -0.256 3.914 4.170 0.000 0.000 0.245 240 I C 2.221 178.373 176.117 0.058 0.000 1.102 240 I CA 1.171 62.509 61.300 0.064 0.000 1.385 240 I CB -0.410 37.640 38.000 0.083 0.000 1.064 240 I HN 0.292 nan 8.210 nan 0.000 0.414 241 N N 1.176 119.914 118.700 0.064 0.000 2.104 241 N HA -0.197 4.543 4.740 0.000 0.000 0.190 241 N C 1.789 177.314 175.510 0.025 0.000 1.024 241 N CA 1.463 54.537 53.050 0.041 0.000 0.853 241 N CB 0.014 38.528 38.487 0.046 0.000 1.008 241 N HN 0.106 nan 8.380 nan 0.000 0.424 242 I N 0.818 121.406 120.570 0.030 0.000 2.226 242 I HA -0.142 4.028 4.170 0.000 0.000 0.245 242 I C 2.280 178.409 176.117 0.020 0.000 1.100 242 I CA 1.095 62.408 61.300 0.022 0.000 1.374 242 I CB -1.761 36.253 38.000 0.023 0.000 1.057 242 I HN 0.199 nan 8.210 nan 0.000 0.413 243 A N 0.826 123.661 122.820 0.026 0.000 1.908 243 A HA -0.180 4.140 4.320 0.000 0.000 0.218 243 A C 2.251 179.849 177.584 0.023 0.000 1.181 243 A CA 2.387 54.439 52.037 0.025 0.000 0.627 243 A CB -0.980 18.038 19.000 0.030 0.000 0.818 243 A HN 0.383 nan 8.150 nan 0.000 0.445 244 V N -3.494 116.434 119.914 0.023 0.000 3.541 244 V HA 0.374 4.494 4.120 0.000 0.000 0.267 244 V C 2.213 178.313 176.094 0.010 0.000 1.213 244 V CA 0.905 63.216 62.300 0.019 0.000 1.149 244 V CB -1.022 30.812 31.823 0.020 0.000 0.822 244 V HN 0.506 nan 8.190 nan 0.000 0.462 245 A N 1.461 124.285 122.820 0.007 0.000 1.927 245 A HA -0.100 4.220 4.320 0.000 0.000 0.220 245 A C 0.646 178.233 177.584 0.005 0.000 1.185 245 A CA 2.400 54.438 52.037 0.003 0.000 0.639 245 A CB -1.949 17.053 19.000 0.004 0.000 0.820 245 A HN 0.618 nan 8.150 nan 0.000 0.451 246 P HA -0.134 nan 4.420 nan 0.000 0.219 246 P C 1.293 178.598 177.300 0.010 0.000 1.146 246 P CA 0.841 63.946 63.100 0.009 0.000 0.808 246 P CB -0.135 31.572 31.700 0.011 0.000 0.779 247 L N -1.525 119.705 121.223 0.012 0.000 2.109 247 L HA -0.154 4.186 4.340 0.000 0.000 0.207 247 L C 2.697 179.573 176.870 0.011 0.000 1.086 247 L CA 1.211 56.060 54.840 0.014 0.000 0.760 247 L CB -1.177 40.895 42.059 0.021 0.000 0.910 247 L HN 0.145 nan 8.230 nan 0.000 0.437 248 C N 0.606 119.909 119.300 0.006 0.000 2.457 248 C HA -0.070 4.390 4.460 0.000 0.000 0.278 248 C C 2.686 177.679 174.990 0.006 0.000 1.309 248 C CA 0.701 59.721 59.018 0.003 0.000 1.735 248 C CB -0.918 26.818 27.740 -0.007 0.000 1.992 248 C HN 0.543 nan 8.230 nan 0.000 0.493 249 N N 1.800 120.503 118.700 0.005 0.000 2.069 249 N HA -0.094 4.646 4.740 0.000 0.000 0.191 249 N C 2.003 177.517 175.510 0.006 0.000 1.031 249 N CA 2.013 55.066 53.050 0.006 0.000 0.852 249 N CB -0.846 37.645 38.487 0.005 0.000 1.018 249 N HN 0.661 nan 8.380 nan 0.000 0.423 250 A N 1.209 124.033 122.820 0.006 0.000 1.908 250 A HA -0.118 4.203 4.320 0.000 0.000 0.218 250 A C 2.263 179.850 177.584 0.005 0.000 1.181 250 A CA 1.415 53.455 52.037 0.005 0.000 0.627 250 A CB -0.589 18.414 19.000 0.005 0.000 0.818 250 A HN 0.288 nan 8.150 nan 0.000 0.445 251 M N -0.260 119.344 119.600 0.007 0.000 2.159 251 M HA -0.156 4.325 4.480 0.000 0.000 0.263 251 M C 2.159 178.465 176.300 0.010 0.000 1.063 251 M CA 1.945 57.251 55.300 0.009 0.000 1.110 251 M CB -0.152 32.457 32.600 0.016 0.000 1.374 251 M HN 0.425 nan 8.290 nan 0.000 0.411 252 S N 0.309 116.015 115.700 0.010 0.000 2.382 252 S HA -0.120 4.350 4.470 0.000 0.000 0.228 252 S C 1.700 176.304 174.600 0.007 0.000 1.027 252 S CA 1.143 59.349 58.200 0.010 0.000 0.991 252 S CB -0.350 62.856 63.200 0.010 0.000 0.823 252 S HN 0.540 nan 8.310 nan 0.000 0.469 253 R N 0.439 120.942 120.500 0.005 0.000 2.092 253 R HA 0.098 4.438 4.340 0.000 0.000 0.231 253 R C 1.780 178.081 176.300 0.001 0.000 1.119 253 R CA 1.009 57.111 56.100 0.003 0.000 0.970 253 R CB -0.257 30.044 30.300 0.002 0.000 0.864 253 R HN 0.377 nan 8.270 nan 0.000 0.440 254 L N -1.110 120.113 121.223 0.000 0.000 2.575 254 L HA 0.298 4.638 4.340 0.000 0.000 0.228 254 L C 0.763 177.630 176.870 -0.004 0.000 1.075 254 L CA 0.123 54.961 54.840 -0.004 0.000 0.867 254 L CB 0.255 42.310 42.059 -0.008 0.000 1.097 254 L HN 0.303 nan 8.230 nan 0.000 0.485 255 G N -0.046 108.754 108.800 -0.000 0.000 2.755 255 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 255 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 255 G C 0.674 175.572 174.900 -0.004 0.000 1.427 255 G CA -0.366 44.735 45.100 0.002 0.000 0.873 255 G HN 0.259 nan 8.290 nan 0.000 0.580 256 G N -0.813 107.989 108.800 0.004 0.000 2.422 256 G HA2 0.095 4.055 3.960 0.000 0.000 0.218 256 G HA3 0.095 4.055 3.960 0.000 0.000 0.218 256 G C 1.901 176.774 174.900 -0.044 0.000 1.146 256 G CA 2.235 47.335 45.100 -0.001 0.000 0.769 256 G HN 1.320 nan 8.290 nan 0.000 0.547 257 V N 0.856 120.750 119.914 -0.035 0.000 2.270 257 V HA -0.167 3.954 4.120 0.000 0.000 0.245 257 V C 3.146 179.200 176.094 -0.066 0.000 1.043 257 V CA 2.375 64.642 62.300 -0.055 0.000 1.014 257 V CB -0.994 30.816 31.823 -0.020 0.000 0.645 257 V HN 0.368 nan 8.190 nan 0.000 0.447 258 T N 0.519 115.050 114.554 -0.038 0.000 2.720 258 T HA -0.213 4.138 4.350 0.000 0.000 0.268 258 T C 1.893 176.565 174.700 -0.047 0.000 1.037 258 T CA 2.044 64.124 62.100 -0.033 0.000 1.144 258 T CB -0.346 68.512 68.868 -0.018 0.000 0.864 258 T HN 0.374 nan 8.240 nan 0.000 0.444 259 L N 0.734 121.928 121.223 -0.048 0.000 2.017 259 L HA -0.089 4.251 4.340 0.000 0.000 0.208 259 L C 2.489 179.306 176.870 -0.089 0.000 1.073 259 L CA 1.526 56.337 54.840 -0.049 0.000 0.745 259 L CB -0.400 41.642 42.059 -0.029 0.000 0.894 259 L HN 0.112 nan 8.230 nan 0.000 0.432 260 S N -0.305 115.297 115.700 -0.164 0.000 2.383 260 S HA -0.142 4.328 4.470 0.000 0.000 0.227 260 S C 1.883 176.330 174.600 -0.256 0.000 1.026 260 S CA 1.327 59.331 58.200 -0.327 0.000 0.981 260 S CB -0.216 62.533 63.200 -0.752 0.000 0.818 260 S HN 0.427 nan 8.310 nan 0.000 0.472 261 K N 1.355 121.643 120.400 -0.187 0.000 2.062 261 K HA 0.112 4.432 4.320 0.000 0.000 0.205 261 K C 2.412 178.965 176.600 -0.078 0.000 1.051 261 K CA 1.052 57.263 56.287 -0.127 0.000 0.941 261 K CB -0.271 32.173 32.500 -0.094 0.000 0.719 261 K HN 0.322 nan 8.250 nan 0.000 0.440 262 A N 1.226 124.009 122.820 -0.062 0.000 1.929 262 A HA -0.039 4.281 4.320 0.000 0.000 0.216 262 A C 2.362 179.926 177.584 -0.033 0.000 1.176 262 A CA 1.741 53.756 52.037 -0.037 0.000 0.628 262 A CB -0.868 18.116 19.000 -0.027 0.000 0.816 262 A HN 0.401 nan 8.150 nan 0.000 0.444 263 G N -0.350 108.427 108.800 -0.039 0.000 2.403 263 G HA2 -0.053 3.907 3.960 0.000 0.000 0.216 263 G HA3 -0.053 3.907 3.960 0.000 0.000 0.216 263 G C 1.544 176.435 174.900 -0.015 0.000 1.154 263 G CA 0.838 45.927 45.100 -0.019 0.000 0.784 263 G HN 0.400 nan 8.290 nan 0.000 0.538 264 L N -0.155 121.050 121.223 -0.031 0.000 2.046 264 L HA -0.030 4.311 4.340 0.000 0.000 0.208 264 L C 2.916 179.762 176.870 -0.040 0.000 1.077 264 L CA 1.320 56.143 54.840 -0.028 0.000 0.747 264 L CB -0.326 41.711 42.059 -0.036 0.000 0.896 264 L HN 0.181 nan 8.230 nan 0.000 0.432 265 R N 0.466 120.942 120.500 -0.039 0.000 2.083 265 R HA -0.198 4.142 4.340 0.000 0.000 0.237 265 R C 2.334 178.619 176.300 -0.025 0.000 1.137 265 R CA 1.539 57.620 56.100 -0.032 0.000 0.951 265 R CB -0.316 29.968 30.300 -0.026 0.000 0.851 265 R HN 0.285 nan 8.270 nan 0.000 0.434 266 L N 0.467 121.679 121.223 -0.019 0.000 2.127 266 L HA -0.205 4.135 4.340 0.000 0.000 0.211 266 L C 2.322 179.185 176.870 -0.011 0.000 1.089 266 L CA 1.470 56.304 54.840 -0.011 0.000 0.757 266 L CB -0.221 41.835 42.059 -0.005 0.000 0.899 266 L HN 0.361 nan 8.230 nan 0.000 0.434 267 Q N -0.788 119.002 119.800 -0.015 0.000 2.451 267 Q HA 0.049 4.390 4.340 0.000 0.000 0.206 267 Q C 1.311 177.287 176.000 -0.040 0.000 0.947 267 Q CA 0.614 56.406 55.803 -0.017 0.000 0.937 267 Q CB 0.466 29.198 28.738 -0.009 0.000 1.025 267 Q HN 0.614 nan 8.270 nan 0.000 0.511 268 G N 1.139 109.913 108.800 -0.044 0.000 2.148 268 G HA2 -0.217 3.744 3.960 0.000 0.000 0.203 268 G HA3 -0.217 3.744 3.960 0.000 0.000 0.203 268 G C 0.001 174.859 174.900 -0.070 0.000 0.993 268 G CA -0.409 44.662 45.100 -0.048 0.000 0.661 268 G HN 0.269 nan 8.290 nan 0.000 0.518 269 I N 1.925 122.442 120.570 -0.088 0.000 2.460 269 I HA 0.264 4.434 4.170 0.000 0.000 0.277 269 I C -0.308 175.769 176.117 -0.066 0.000 1.057 269 I CA -0.763 60.476 61.300 -0.101 0.000 1.179 269 I CB 1.214 39.111 38.000 -0.172 0.000 1.329 269 I HN 0.016 nan 8.210 nan 0.000 0.478 270 D N 5.366 125.738 120.400 -0.048 0.000 2.371 270 D HA 0.092 4.732 4.640 0.000 0.000 0.256 270 D C 0.700 176.978 176.300 -0.037 0.000 1.193 270 D CA 0.225 54.204 54.000 -0.035 0.000 0.881 270 D CB 1.740 42.527 40.800 -0.021 0.000 1.143 270 D HN 0.376 nan 8.370 nan 0.000 0.473 271 V N 1.391 121.279 119.914 -0.044 0.000 3.159 271 V HA 0.491 4.611 4.120 0.000 0.000 0.333 271 V C 0.918 176.981 176.094 -0.052 0.000 1.424 271 V CA 0.419 62.681 62.300 -0.063 0.000 1.125 271 V CB -0.147 31.622 31.823 -0.091 0.000 1.075 271 V HN 0.756 nan 8.190 nan 0.000 0.482 272 G N 1.186 109.981 108.800 -0.007 0.000 2.645 272 G HA2 -0.174 3.786 3.960 0.000 0.000 0.239 272 G HA3 -0.174 3.786 3.960 0.000 0.000 0.239 272 G C -0.795 174.130 174.900 0.043 0.000 1.331 272 G CA 0.393 45.517 45.100 0.041 0.000 0.890 272 G HN 0.593 nan 8.290 nan 0.000 0.572 273 D N 1.081 121.544 120.400 0.105 0.000 2.340 273 D HA 0.673 5.313 4.640 0.000 0.000 0.243 273 D C -2.146 174.271 176.300 0.194 0.000 0.988 273 D CA -0.994 53.064 54.000 0.097 0.000 0.959 273 D CB 1.377 42.216 40.800 0.066 0.000 1.226 273 D HN 0.261 nan 8.370 nan 0.000 0.509 274 P HA 0.222 nan 4.420 nan 0.000 0.272 274 P C -0.402 176.987 177.300 0.148 0.000 1.230 274 P CA -0.241 62.970 63.100 0.184 0.000 0.788 274 P CB 0.715 32.464 31.700 0.081 0.000 0.949 275 R N 1.111 121.694 120.500 0.138 0.000 2.349 275 R HA 0.354 4.694 4.340 0.000 0.000 0.299 275 R C 0.051 176.342 176.300 -0.015 0.000 1.027 275 R CA -0.889 55.190 56.100 -0.035 0.000 0.958 275 R CB 0.232 30.435 30.300 -0.162 0.000 1.047 275 R HN 0.469 nan 8.270 nan 0.000 0.468 276 L N 4.805 126.006 121.223 -0.037 0.000 2.573 276 L HA -0.042 4.298 4.340 0.000 0.000 0.290 276 L C -0.910 175.939 176.870 -0.035 0.000 1.247 276 L CA -0.602 54.219 54.840 -0.031 0.000 0.876 276 L CB 0.317 42.355 42.059 -0.036 0.000 1.123 276 L HN 0.523 nan 8.230 nan 0.000 0.505 277 P HA -0.014 nan 4.420 nan 0.000 0.249 277 P C -0.158 177.131 177.300 -0.018 0.000 1.229 277 P CA 0.193 63.277 63.100 -0.027 0.000 0.788 277 P CB 0.376 32.056 31.700 -0.034 0.000 1.072 278 Q N 1.007 120.801 119.800 -0.010 0.000 2.394 278 Q HA 0.296 4.636 4.340 0.000 0.000 0.248 278 Q C 0.416 176.420 176.000 0.006 0.000 0.992 278 Q CA -0.047 55.756 55.803 0.001 0.000 0.888 278 Q CB 1.322 30.070 28.738 0.016 0.000 1.257 278 Q HN 0.042 nan 8.270 nan 0.000 0.462 279 V N -2.718 117.200 119.914 0.006 0.000 2.925 279 V HA 0.867 4.987 4.120 0.000 0.000 0.311 279 V C -0.438 175.660 176.094 0.006 0.000 1.104 279 V CA -1.377 60.925 62.300 0.005 0.000 0.954 279 V CB 1.609 33.431 31.823 -0.001 0.000 1.022 279 V HN 0.837 nan 8.190 nan 0.000 0.427 280 A N 2.625 125.450 122.820 0.008 0.000 2.425 280 A HA 0.770 5.091 4.320 0.000 0.000 0.249 280 A C 0.913 178.496 177.584 -0.001 0.000 1.084 280 A CA 0.237 52.276 52.037 0.005 0.000 0.781 280 A CB 0.164 19.169 19.000 0.008 0.000 1.019 280 A HN 2.379 nan 8.150 nan 0.000 0.490 281 A N 2.292 125.109 122.820 -0.006 0.000 2.561 281 A HA 0.453 4.774 4.320 0.000 0.000 0.234 281 A C 1.106 178.688 177.584 -0.004 0.000 1.055 281 A CA 0.615 52.648 52.037 -0.006 0.000 0.756 281 A CB -0.609 18.386 19.000 -0.009 0.000 0.986 281 A HN 1.664 nan 8.150 nan 0.000 0.505 282 T N 0.816 115.368 114.554 -0.003 0.000 2.813 282 T HA 0.363 4.713 4.350 0.000 0.000 0.297 282 T C -1.729 172.969 174.700 -0.003 0.000 1.036 282 T CA -0.982 61.117 62.100 -0.002 0.000 1.044 282 T CB 0.405 69.272 68.868 -0.002 0.000 0.993 282 T HN 0.370 nan 8.240 nan 0.000 0.535 283 P HA -0.120 nan 4.420 nan 0.000 0.215 283 P C 1.539 178.838 177.300 -0.001 0.000 1.157 283 P CA 1.236 64.335 63.100 -0.002 0.000 0.874 283 P CB 0.047 31.747 31.700 -0.001 0.000 0.790 284 E N -0.489 119.710 120.200 -0.001 0.000 2.085 284 E HA -0.234 4.116 4.350 0.000 0.000 0.194 284 E C 2.179 178.779 176.600 -0.001 0.000 0.994 284 E CA 1.166 57.565 56.400 -0.001 0.000 0.801 284 E CB -0.308 29.392 29.700 -0.000 0.000 0.743 284 E HN 0.422 nan 8.360 nan 0.000 0.453 285 Q N 0.113 119.911 119.800 -0.002 0.000 2.119 285 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 285 Q C 2.230 178.228 176.000 -0.003 0.000 0.972 285 Q CA 0.907 56.709 55.803 -0.002 0.000 0.847 285 Q CB -0.026 28.710 28.738 -0.003 0.000 0.903 285 Q HN 0.315 nan 8.270 nan 0.000 0.433 286 I N 0.844 121.412 120.570 -0.003 0.000 2.252 286 I HA -0.268 3.902 4.170 0.000 0.000 0.245 286 I C 1.573 177.689 176.117 -0.002 0.000 1.102 286 I CA 0.998 62.296 61.300 -0.004 0.000 1.385 286 I CB -0.143 37.855 38.000 -0.004 0.000 1.064 286 I HN 0.123 nan 8.210 nan 0.000 0.414 287 D N 0.943 121.343 120.400 -0.001 0.000 2.117 287 D HA -0.143 4.498 4.640 0.000 0.000 0.197 287 D C 2.263 178.564 176.300 0.001 0.000 0.987 287 D CA 1.628 55.628 54.000 0.000 0.000 0.829 287 D CB -0.183 40.618 40.800 0.000 0.000 0.961 287 D HN 0.344 nan 8.370 nan 0.000 0.460 288 A N 0.436 123.257 122.820 0.001 0.000 1.969 288 A HA -0.089 4.231 4.320 0.000 0.000 0.218 288 A C 2.111 179.696 177.584 0.002 0.000 1.169 288 A CA 0.771 52.809 52.037 0.002 0.000 0.635 288 A CB -0.552 18.449 19.000 0.001 0.000 0.810 288 A HN 0.240 nan 8.150 nan 0.000 0.445 289 L N -0.150 121.074 121.223 0.001 0.000 2.056 289 L HA -0.015 4.326 4.340 0.000 0.000 0.207 289 L C 2.625 179.497 176.870 0.004 0.000 1.078 289 L CA 2.134 56.975 54.840 0.001 0.000 0.749 289 L CB -0.839 41.218 42.059 -0.002 0.000 0.901 289 L HN 0.320 nan 8.230 nan 0.000 0.433 290 A N -0.243 122.579 122.820 0.003 0.000 1.908 290 A HA -0.169 4.151 4.320 0.000 0.000 0.218 290 A C 2.488 180.075 177.584 0.006 0.000 1.181 290 A CA 2.083 54.122 52.037 0.004 0.000 0.627 290 A CB -1.293 17.708 19.000 0.003 0.000 0.818 290 A HN 0.610 nan 8.150 nan 0.000 0.445 291 A N 0.133 122.957 122.820 0.006 0.000 1.873 291 A HA -0.266 4.054 4.320 0.000 0.000 0.218 291 A C 1.818 179.407 177.584 0.008 0.000 1.193 291 A CA 2.046 54.087 52.037 0.006 0.000 0.629 291 A CB -0.770 18.233 19.000 0.005 0.000 0.826 291 A HN 0.497 nan 8.150 nan 0.000 0.447 292 D N -0.559 119.846 120.400 0.008 0.000 2.123 292 D HA -0.159 4.482 4.640 0.000 0.000 0.196 292 D C 2.055 178.363 176.300 0.013 0.000 0.992 292 D CA 1.546 55.552 54.000 0.010 0.000 0.833 292 D CB -0.320 40.486 40.800 0.009 0.000 0.954 292 D HN 0.532 nan 8.370 nan 0.000 0.455 293 M N 0.067 119.675 119.600 0.014 0.000 2.123 293 M HA -0.077 4.403 4.480 0.000 0.000 0.263 293 M C 2.335 178.646 176.300 0.018 0.000 1.069 293 M CA 1.142 56.453 55.300 0.018 0.000 1.133 293 M CB -0.111 32.500 32.600 0.017 0.000 1.356 293 M HN -0.109 nan 8.290 nan 0.000 0.415 294 R N 0.434 120.943 120.500 0.015 0.000 2.096 294 R HA -0.150 4.191 4.340 0.000 0.000 0.240 294 R C 2.327 178.636 176.300 0.015 0.000 1.139 294 R CA 1.679 57.788 56.100 0.014 0.000 0.952 294 R CB -0.756 29.551 30.300 0.011 0.000 0.854 294 R HN 0.394 nan 8.270 nan 0.000 0.436 295 A N 1.209 124.037 122.820 0.013 0.000 1.940 295 A HA -0.108 4.212 4.320 0.000 0.000 0.219 295 A C 2.207 179.801 177.584 0.016 0.000 1.176 295 A CA 1.747 53.792 52.037 0.014 0.000 0.631 295 A CB -0.484 18.523 19.000 0.012 0.000 0.814 295 A HN 0.417 nan 8.150 nan 0.000 0.446 296 A N -1.516 121.315 122.820 0.019 0.000 2.238 296 A HA 0.399 4.719 4.320 0.000 0.000 0.208 296 A C 1.114 178.713 177.584 0.025 0.000 1.177 296 A CA 0.935 52.986 52.037 0.022 0.000 0.804 296 A CB -0.639 18.375 19.000 0.024 0.000 0.823 296 A HN 0.975 nan 8.150 nan 0.000 0.482 297 S N -1.892 113.822 115.700 0.023 0.000 3.641 297 S HA -0.173 4.297 4.470 0.000 0.000 0.346 297 S C 0.614 175.232 174.600 0.029 0.000 1.074 297 S CA 0.903 59.118 58.200 0.024 0.000 1.026 297 S CB -2.363 60.851 63.200 0.023 0.000 0.908 297 S HN 1.709 nan 8.310 nan 0.000 0.479 298 V N -2.548 117.384 119.914 0.031 0.000 3.070 298 V HA 0.814 4.934 4.120 0.000 0.000 0.345 298 V C -0.217 175.899 176.094 0.036 0.000 1.403 298 V CA -0.168 62.156 62.300 0.039 0.000 1.155 298 V CB 0.840 32.692 31.823 0.048 0.000 1.140 298 V HN 0.431 nan 8.190 nan 0.000 0.505 299 L N 0.432 121.671 121.223 0.027 0.000 2.612 299 L HA 0.857 5.197 4.340 0.000 0.000 0.256 299 L C -0.408 176.472 176.870 0.017 0.000 0.949 299 L CA -0.156 54.696 54.840 0.021 0.000 0.867 299 L CB 2.040 44.109 42.059 0.017 0.000 1.417 299 L HN 0.440 nan 8.230 nan 0.000 0.414 300 R N 0.000 120.508 120.500 0.014 0.000 2.786 300 R HA 0.000 4.340 4.340 0.000 0.000 0.208 300 R CA 0.000 56.107 56.100 0.011 0.000 0.921 300 R CB 0.000 30.306 30.300 0.010 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535