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 3k5b_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKLEAILSQE VEAEIQALLQ EAEAKAEAVK REAEEKAKAL LQARERALEA DATA SEQUENCE QYRAALRRAE SAGELLVATA RTQARGEVLE EVRRRVREAL EALPQKPEWP DATA SEQUENCE EVVRKLALEA LEALPGAKAL VANPEDLPHL EAXARERGVE LQAEPXXRLG DATA SEQUENCE VRAVGAEGKT QVENSLLARX DRAWDAXSSK VAQALWG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 K N 2.574 122.973 120.400 -0.000 0.000 2.211 3 K HA 0.098 4.418 4.320 0.000 0.000 0.203 3 K C 2.189 178.789 176.600 -0.000 0.000 1.050 3 K CA 1.741 58.028 56.287 -0.000 0.000 0.945 3 K CB -0.556 31.944 32.500 -0.000 0.000 0.732 3 K HN 0.697 nan 8.250 nan 0.000 0.451 4 L N 1.179 122.402 121.223 -0.000 0.000 2.017 4 L HA -0.113 4.228 4.340 0.000 0.000 0.208 4 L C 2.212 179.082 176.870 -0.000 0.000 1.073 4 L CA 2.500 57.340 54.840 -0.000 0.000 0.745 4 L CB -1.716 40.343 42.059 -0.000 0.000 0.894 4 L HN 0.612 nan 8.230 nan 0.000 0.432 5 E N -0.167 120.033 120.200 -0.000 0.000 2.208 5 E HA 0.007 4.357 4.350 0.000 0.000 0.193 5 E C 2.167 178.767 176.600 -0.000 0.000 0.988 5 E CA 1.101 57.501 56.400 -0.000 0.000 0.828 5 E CB -0.398 29.302 29.700 -0.000 0.000 0.763 5 E HN 0.621 nan 8.360 nan 0.000 0.478 6 A N 2.062 124.882 122.820 -0.000 0.000 1.917 6 A HA -0.178 4.142 4.320 0.000 0.000 0.219 6 A C 2.231 179.815 177.584 -0.000 0.000 1.182 6 A CA 1.521 53.558 52.037 -0.000 0.000 0.633 6 A CB -0.502 18.498 19.000 -0.000 0.000 0.819 6 A HN 0.310 nan 8.150 nan 0.000 0.448 7 I N -0.748 119.821 120.570 -0.000 0.000 2.439 7 I HA -0.144 4.026 4.170 0.000 0.000 0.251 7 I C 2.322 178.439 176.117 -0.000 0.000 1.139 7 I CA 0.945 62.245 61.300 -0.000 0.000 1.438 7 I CB -1.255 36.745 38.000 -0.000 0.000 1.085 7 I HN 0.364 nan 8.210 nan 0.000 0.427 8 L N 0.494 121.717 121.223 -0.000 0.000 2.093 8 L HA -0.101 4.240 4.340 0.000 0.000 0.208 8 L C 2.545 179.415 176.870 -0.000 0.000 1.085 8 L CA 1.621 56.461 54.840 -0.000 0.000 0.755 8 L CB -0.679 41.380 42.059 -0.000 0.000 0.904 8 L HN 0.042 nan 8.230 nan 0.000 0.435 9 S N -0.541 115.159 115.700 -0.000 0.000 2.344 9 S HA -0.278 4.192 4.470 0.000 0.000 0.217 9 S C 1.946 176.546 174.600 -0.000 0.000 1.033 9 S CA 1.830 60.030 58.200 -0.000 0.000 1.017 9 S CB -0.632 62.568 63.200 -0.000 0.000 0.941 9 S HN 0.754 nan 8.310 nan 0.000 0.430 10 Q N 1.422 121.222 119.800 -0.000 0.000 2.152 10 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 10 Q C 1.741 177.741 176.000 -0.000 0.000 0.985 10 Q CA 1.587 57.390 55.803 -0.000 0.000 0.863 10 Q CB -1.030 27.708 28.738 -0.000 0.000 0.904 10 Q HN 0.623 nan 8.270 nan 0.000 0.422 11 E N 0.241 120.441 120.200 -0.000 0.000 2.015 11 E HA -0.067 4.283 4.350 0.000 0.000 0.191 11 E C 2.318 178.918 176.600 -0.000 0.000 0.991 11 E CA 1.560 57.960 56.400 -0.000 0.000 0.802 11 E CB -0.426 29.274 29.700 -0.000 0.000 0.759 11 E HN 0.479 nan 8.360 nan 0.000 0.447 12 V N 1.464 121.378 119.914 -0.000 0.000 2.287 12 V HA -0.252 3.869 4.120 0.000 0.000 0.248 12 V C 2.459 178.553 176.094 -0.000 0.000 1.053 12 V CA 2.092 64.392 62.300 -0.000 0.000 1.027 12 V CB -0.503 31.320 31.823 -0.000 0.000 0.646 12 V HN 0.201 nan 8.190 nan 0.000 0.447 13 E N 0.737 120.937 120.200 -0.000 0.000 2.077 13 E HA -0.183 4.167 4.350 0.000 0.000 0.193 13 E C 2.107 178.707 176.600 -0.000 0.000 0.989 13 E CA 1.595 57.995 56.400 -0.000 0.000 0.800 13 E CB -0.492 29.208 29.700 -0.000 0.000 0.746 13 E HN 0.534 nan 8.360 nan 0.000 0.452 14 A N 0.347 123.166 122.820 -0.000 0.000 2.015 14 A HA -0.166 4.154 4.320 0.000 0.000 0.219 14 A C 2.088 179.672 177.584 -0.000 0.000 1.163 14 A CA 1.741 53.778 52.037 -0.000 0.000 0.646 14 A CB -0.587 18.412 19.000 -0.000 0.000 0.806 14 A HN 0.308 nan 8.150 nan 0.000 0.448 15 E N 0.559 120.758 120.200 -0.000 0.000 2.107 15 E HA -0.100 4.250 4.350 0.000 0.000 0.191 15 E C 1.640 178.240 176.600 -0.000 0.000 0.982 15 E CA 1.189 57.589 56.400 -0.000 0.000 0.809 15 E CB -0.464 29.236 29.700 -0.000 0.000 0.756 15 E HN 0.609 nan 8.360 nan 0.000 0.459 16 I N 0.323 120.892 120.570 -0.000 0.000 2.151 16 I HA -0.314 3.856 4.170 0.000 0.000 0.243 16 I C 2.426 178.543 176.117 -0.000 0.000 1.080 16 I CA 1.581 62.881 61.300 -0.000 0.000 1.339 16 I CB -0.256 37.744 38.000 -0.000 0.000 1.039 16 I HN 0.230 nan 8.210 nan 0.000 0.409 17 Q N 0.232 120.031 119.800 -0.000 0.000 2.291 17 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 17 Q C 2.008 178.008 176.000 -0.000 0.000 0.976 17 Q CA 1.644 57.447 55.803 -0.000 0.000 0.875 17 Q CB -0.052 28.686 28.738 -0.000 0.000 0.927 17 Q HN 0.575 nan 8.270 nan 0.000 0.450 18 A N -0.887 121.933 122.820 -0.000 0.000 1.997 18 A HA 0.050 4.370 4.320 0.000 0.000 0.212 18 A C 1.800 179.384 177.584 -0.000 0.000 1.178 18 A CA 0.198 52.235 52.037 -0.000 0.000 0.698 18 A CB -0.207 18.793 19.000 -0.000 0.000 0.842 18 A HN 0.359 nan 8.150 nan 0.000 0.458 19 L N -0.245 120.978 121.223 -0.000 0.000 2.027 19 L HA -0.160 4.180 4.340 0.000 0.000 0.206 19 L C 2.498 179.368 176.870 -0.000 0.000 1.074 19 L CA 1.146 55.986 54.840 -0.000 0.000 0.745 19 L CB -0.451 41.608 42.059 -0.000 0.000 0.898 19 L HN 0.389 nan 8.230 nan 0.000 0.433 20 L N -0.578 120.645 121.223 -0.000 0.000 2.046 20 L HA -0.268 4.073 4.340 0.000 0.000 0.208 20 L C 3.218 180.088 176.870 -0.000 0.000 1.077 20 L CA 1.767 56.607 54.840 -0.000 0.000 0.747 20 L CB -1.198 40.861 42.059 -0.000 0.000 0.896 20 L HN 0.382 nan 8.230 nan 0.000 0.432 21 Q N 0.452 120.251 119.800 -0.000 0.000 2.124 21 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 21 Q C 2.029 178.029 176.000 -0.000 0.000 0.977 21 Q CA 1.798 57.600 55.803 -0.000 0.000 0.850 21 Q CB -0.850 27.888 28.738 -0.000 0.000 0.901 21 Q HN 0.646 nan 8.270 nan 0.000 0.429 22 E N -0.303 119.897 120.200 -0.000 0.000 2.058 22 E HA -0.146 4.205 4.350 0.000 0.000 0.194 22 E C 2.259 178.859 176.600 -0.000 0.000 0.997 22 E CA 1.202 57.602 56.400 -0.000 0.000 0.801 22 E CB -0.277 29.422 29.700 -0.000 0.000 0.746 22 E HN 0.645 nan 8.360 nan 0.000 0.450 23 A N 0.892 123.712 122.820 -0.000 0.000 1.877 23 A HA -0.234 4.086 4.320 0.000 0.000 0.216 23 A C 2.035 179.618 177.584 -0.000 0.000 1.186 23 A CA 1.843 53.879 52.037 -0.000 0.000 0.620 23 A CB -0.627 18.373 19.000 -0.000 0.000 0.822 23 A HN 0.296 nan 8.150 nan 0.000 0.443 24 E N -0.061 120.139 120.200 -0.000 0.000 2.058 24 E HA -0.105 4.245 4.350 0.000 0.000 0.194 24 E C 2.147 178.746 176.600 -0.001 0.000 0.997 24 E CA 1.666 58.066 56.400 -0.000 0.000 0.801 24 E CB -0.440 29.260 29.700 -0.000 0.000 0.746 24 E HN 0.510 nan 8.360 nan 0.000 0.450 25 A N 0.065 122.885 122.820 -0.001 0.000 1.930 25 A HA -0.169 4.151 4.320 0.000 0.000 0.217 25 A C 2.213 179.796 177.584 -0.001 0.000 1.175 25 A CA 1.709 53.745 52.037 -0.001 0.000 0.627 25 A CB -0.391 18.609 19.000 -0.001 0.000 0.815 25 A HN 0.117 nan 8.150 nan 0.000 0.443 26 K N -0.583 119.816 120.400 -0.001 0.000 2.362 26 K HA 0.183 4.503 4.320 0.000 0.000 0.200 26 K C 2.213 178.813 176.600 -0.000 0.000 1.046 26 K CA 0.966 57.253 56.287 -0.000 0.000 0.952 26 K CB -0.720 31.779 32.500 -0.000 0.000 0.753 26 K HN 0.710 nan 8.250 nan 0.000 0.466 27 A N 0.478 123.297 122.820 -0.000 0.000 1.878 27 A HA -0.079 4.241 4.320 0.000 0.000 0.213 27 A C 2.159 179.742 177.584 -0.001 0.000 1.192 27 A CA 1.338 53.375 52.037 -0.001 0.000 0.619 27 A CB -0.613 18.386 19.000 -0.000 0.000 0.837 27 A HN 0.384 nan 8.150 nan 0.000 0.446 28 E N 0.067 120.267 120.200 -0.001 0.000 2.118 28 E HA -0.161 4.189 4.350 0.000 0.000 0.195 28 E C 2.227 178.827 176.600 -0.001 0.000 0.992 28 E CA 1.610 58.009 56.400 -0.001 0.000 0.804 28 E CB -0.652 29.048 29.700 -0.001 0.000 0.741 28 E HN 0.768 nan 8.360 nan 0.000 0.458 29 A N -0.140 122.680 122.820 -0.001 0.000 1.969 29 A HA -0.041 4.280 4.320 0.000 0.000 0.218 29 A C 2.540 180.124 177.584 -0.001 0.000 1.169 29 A CA 1.517 53.554 52.037 -0.001 0.000 0.635 29 A CB -0.600 18.399 19.000 -0.001 0.000 0.810 29 A HN 0.402 nan 8.150 nan 0.000 0.445 30 V N 0.317 120.231 119.914 -0.001 0.000 2.261 30 V HA -0.237 3.884 4.120 0.000 0.000 0.246 30 V C 3.195 179.289 176.094 -0.001 0.000 1.047 30 V CA 2.693 64.993 62.300 -0.001 0.000 1.015 30 V CB -1.195 30.628 31.823 -0.001 0.000 0.642 30 V HN 0.717 nan 8.190 nan 0.000 0.446 31 K N 0.308 120.707 120.400 -0.001 0.000 2.074 31 K HA -0.261 4.060 4.320 0.000 0.000 0.209 31 K C 2.186 178.786 176.600 -0.001 0.000 1.048 31 K CA 2.331 58.617 56.287 -0.001 0.000 0.926 31 K CB -0.775 31.724 32.500 -0.001 0.000 0.713 31 K HN 0.509 nan 8.250 nan 0.000 0.444 32 R N 0.040 120.539 120.500 -0.001 0.000 2.193 32 R HA -0.010 4.330 4.340 0.000 0.000 0.213 32 R C 2.342 178.642 176.300 -0.001 0.000 1.055 32 R CA 1.158 57.257 56.100 -0.001 0.000 0.995 32 R CB -0.066 30.233 30.300 -0.001 0.000 0.893 32 R HN 0.739 nan 8.270 nan 0.000 0.459 33 E N -0.052 120.148 120.200 -0.001 0.000 2.077 33 E HA -0.224 4.126 4.350 0.000 0.000 0.193 33 E C 1.602 178.201 176.600 -0.001 0.000 0.989 33 E CA 1.330 57.729 56.400 -0.001 0.000 0.800 33 E CB -0.076 29.623 29.700 -0.001 0.000 0.746 33 E HN 0.452 nan 8.360 nan 0.000 0.452 34 A N 1.231 124.050 122.820 -0.001 0.000 1.841 34 A HA -0.215 4.105 4.320 0.000 0.000 0.214 34 A C 1.943 179.526 177.584 -0.001 0.000 1.195 34 A CA 1.629 53.666 52.037 -0.001 0.000 0.611 34 A CB -0.683 18.317 19.000 -0.001 0.000 0.835 34 A HN 0.334 nan 8.150 nan 0.000 0.443 35 E N -0.660 119.539 120.200 -0.001 0.000 2.136 35 E HA -0.291 4.059 4.350 0.000 0.000 0.202 35 E C 2.057 178.656 176.600 -0.002 0.000 1.019 35 E CA 1.846 58.245 56.400 -0.002 0.000 0.819 35 E CB -0.143 29.556 29.700 -0.002 0.000 0.739 35 E HN 0.640 nan 8.360 nan 0.000 0.458 36 E N -0.071 120.128 120.200 -0.002 0.000 2.046 36 E HA -0.131 4.220 4.350 0.000 0.000 0.190 36 E C 2.238 178.837 176.600 -0.002 0.000 0.982 36 E CA 1.845 58.244 56.400 -0.002 0.000 0.800 36 E CB -0.260 29.439 29.700 -0.002 0.000 0.756 36 E HN 0.249 nan 8.360 nan 0.000 0.449 37 K N 0.760 121.160 120.400 -0.001 0.000 2.059 37 K HA -0.125 4.196 4.320 0.000 0.000 0.212 37 K C 2.266 178.865 176.600 -0.001 0.000 1.050 37 K CA 1.985 58.271 56.287 -0.001 0.000 0.927 37 K CB -1.404 31.095 32.500 -0.001 0.000 0.714 37 K HN 0.247 nan 8.250 nan 0.000 0.447 38 A N 0.922 123.741 122.820 -0.001 0.000 1.873 38 A HA -0.114 4.206 4.320 0.000 0.000 0.215 38 A C 2.330 179.913 177.584 -0.002 0.000 1.186 38 A CA 2.162 54.198 52.037 -0.002 0.000 0.616 38 A CB -0.378 18.621 19.000 -0.002 0.000 0.823 38 A HN 0.639 nan 8.150 nan 0.000 0.442 39 K N -0.136 120.262 120.400 -0.003 0.000 2.103 39 K HA -0.118 4.202 4.320 0.000 0.000 0.207 39 K C 1.900 178.498 176.600 -0.003 0.000 1.048 39 K CA 1.408 57.693 56.287 -0.003 0.000 0.930 39 K CB -0.301 32.197 32.500 -0.004 0.000 0.716 39 K HN 0.360 nan 8.250 nan 0.000 0.444 40 A N 0.508 123.326 122.820 -0.003 0.000 2.067 40 A HA 0.104 4.424 4.320 0.000 0.000 0.217 40 A C 2.352 179.934 177.584 -0.002 0.000 1.156 40 A CA 1.278 53.313 52.037 -0.003 0.000 0.683 40 A CB -0.563 18.436 19.000 -0.002 0.000 0.808 40 A HN 0.293 nan 8.150 nan 0.000 0.455 41 L N -1.030 120.191 121.223 -0.002 0.000 2.145 41 L HA 0.373 4.714 4.340 0.000 0.000 0.201 41 L C 2.517 179.386 176.870 -0.002 0.000 1.075 41 L CA 1.560 56.400 54.840 -0.001 0.000 0.773 41 L CB -1.513 40.546 42.059 -0.001 0.000 0.936 41 L HN 0.519 nan 8.230 nan 0.000 0.451 42 L N -1.124 120.097 121.223 -0.002 0.000 2.093 42 L HA -0.253 4.087 4.340 0.000 0.000 0.208 42 L C 2.779 179.646 176.870 -0.005 0.000 1.085 42 L CA 1.709 56.547 54.840 -0.003 0.000 0.755 42 L CB -0.209 41.848 42.059 -0.004 0.000 0.904 42 L HN 0.631 nan 8.230 nan 0.000 0.435 43 Q N -0.170 119.627 119.800 -0.006 0.000 2.061 43 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 43 Q C 2.300 178.296 176.000 -0.006 0.000 0.984 43 Q CA 1.827 57.626 55.803 -0.007 0.000 0.846 43 Q CB -0.322 28.412 28.738 -0.007 0.000 0.902 43 Q HN 0.746 nan 8.270 nan 0.000 0.421 44 A N 0.670 123.488 122.820 -0.004 0.000 2.015 44 A HA -0.136 4.184 4.320 0.000 0.000 0.219 44 A C 1.864 179.448 177.584 -0.000 0.000 1.163 44 A CA 1.085 53.120 52.037 -0.002 0.000 0.646 44 A CB -0.175 18.825 19.000 -0.001 0.000 0.806 44 A HN 0.177 nan 8.150 nan 0.000 0.448 45 R N -0.989 119.511 120.500 -0.001 0.000 2.246 45 R HA 0.059 4.400 4.340 0.000 0.000 0.199 45 R C 2.001 178.301 176.300 0.000 0.000 0.984 45 R CA 0.717 56.818 56.100 0.002 0.000 1.015 45 R CB 0.006 30.307 30.300 0.002 0.000 0.930 45 R HN 0.745 nan 8.270 nan 0.000 0.475 46 E N 1.163 121.360 120.200 -0.005 0.000 2.072 46 E HA -0.156 4.194 4.350 0.000 0.000 0.190 46 E C 1.645 178.239 176.600 -0.011 0.000 0.982 46 E CA 0.814 57.207 56.400 -0.011 0.000 0.803 46 E CB 0.236 29.926 29.700 -0.018 0.000 0.755 46 E HN 0.197 nan 8.360 nan 0.000 0.453 47 R N 0.198 120.693 120.500 -0.008 0.000 2.103 47 R HA -0.179 4.162 4.340 0.000 0.000 0.234 47 R C 2.484 178.786 176.300 0.004 0.000 1.132 47 R CA 1.524 57.621 56.100 -0.005 0.000 0.925 47 R CB -0.548 29.751 30.300 -0.002 0.000 0.842 47 R HN 0.192 nan 8.270 nan 0.000 0.430 48 A N 1.099 123.923 122.820 0.007 0.000 1.940 48 A HA -0.152 4.168 4.320 0.000 0.000 0.219 48 A C 2.223 179.822 177.584 0.024 0.000 1.176 48 A CA 1.321 53.367 52.037 0.014 0.000 0.631 48 A CB -0.563 18.444 19.000 0.012 0.000 0.814 48 A HN 0.224 nan 8.150 nan 0.000 0.446 49 L N -1.116 120.121 121.223 0.023 0.000 2.109 49 L HA -0.116 4.224 4.340 0.000 0.000 0.207 49 L C 2.672 179.578 176.870 0.061 0.000 1.086 49 L CA 1.059 55.924 54.840 0.041 0.000 0.760 49 L CB -0.478 41.599 42.059 0.030 0.000 0.910 49 L HN 0.318 nan 8.230 nan 0.000 0.437 50 E N 0.538 120.752 120.200 0.024 0.000 2.077 50 E HA -0.192 4.158 4.350 0.000 0.000 0.193 50 E C 2.219 178.864 176.600 0.076 0.000 0.989 50 E CA 1.445 57.850 56.400 0.009 0.000 0.800 50 E CB -0.025 29.654 29.700 -0.035 0.000 0.746 50 E HN 0.418 nan 8.360 nan 0.000 0.452 51 A N 0.767 123.622 122.820 0.058 0.000 1.898 51 A HA -0.179 4.141 4.320 0.000 0.000 0.216 51 A C 2.297 179.930 177.584 0.082 0.000 1.181 51 A CA 2.269 54.344 52.037 0.063 0.000 0.620 51 A CB -0.994 18.029 19.000 0.037 0.000 0.819 51 A HN 0.349 nan 8.150 nan 0.000 0.442 52 Q N -1.920 117.928 119.800 0.080 0.000 2.594 52 Q HA 0.055 4.395 4.340 0.000 0.000 0.219 52 Q C 1.292 177.363 176.000 0.118 0.000 0.980 52 Q CA 1.410 57.258 55.803 0.075 0.000 0.962 52 Q CB -1.211 27.563 28.738 0.059 0.000 0.987 52 Q HN 0.949 nan 8.270 nan 0.000 0.553 53 Y N -1.999 118.300 120.300 -0.001 0.000 2.886 53 Y HA 0.281 4.830 4.550 -0.000 0.000 0.244 53 Y C 2.777 178.676 175.900 -0.002 0.000 1.017 53 Y CA 1.281 59.380 58.100 -0.001 0.000 1.389 53 Y CB 0.117 38.576 38.460 -0.001 0.000 1.477 53 Y HN 0.267 nan 8.280 nan 0.000 0.466 54 R N 1.122 121.805 120.500 0.305 0.000 2.066 54 R HA 0.033 4.373 4.340 0.000 0.000 0.232 54 R C 2.210 178.541 176.300 0.052 0.000 1.131 54 R CA 1.849 58.057 56.100 0.179 0.000 0.955 54 R CB -1.982 28.418 30.300 0.167 0.000 0.851 54 R HN 0.599 nan 8.270 nan 0.000 0.432 55 A N 0.671 123.520 122.820 0.048 0.000 2.019 55 A HA 0.266 4.586 4.320 0.000 0.000 0.219 55 A C 2.763 180.343 177.584 -0.007 0.000 1.164 55 A CA 1.766 53.814 52.037 0.018 0.000 0.644 55 A CB -0.692 18.321 19.000 0.022 0.000 0.805 55 A HN 0.930 nan 8.150 nan 0.000 0.449 56 A N -0.359 122.447 122.820 -0.023 0.000 1.873 56 A HA 0.019 4.339 4.320 0.000 0.000 0.215 56 A C 2.055 179.586 177.584 -0.087 0.000 1.186 56 A CA 1.334 53.336 52.037 -0.058 0.000 0.616 56 A CB -0.460 18.492 19.000 -0.080 0.000 0.823 56 A HN 0.399 nan 8.150 nan 0.000 0.442 57 L N -0.768 120.380 121.223 -0.125 0.000 2.141 57 L HA -0.125 4.216 4.340 0.000 0.000 0.209 57 L C 2.693 179.528 176.870 -0.059 0.000 1.094 57 L CA 1.542 56.307 54.840 -0.124 0.000 0.763 57 L CB -0.829 41.133 42.059 -0.163 0.000 0.908 57 L HN 0.530 nan 8.230 nan 0.000 0.437 58 R N 0.266 120.746 120.500 -0.033 0.000 2.070 58 R HA -0.153 4.188 4.340 0.000 0.000 0.233 58 R C 2.325 178.612 176.300 -0.022 0.000 1.137 58 R CA 1.253 57.342 56.100 -0.017 0.000 0.945 58 R CB -0.032 30.265 30.300 -0.005 0.000 0.845 58 R HN 0.269 nan 8.270 nan 0.000 0.430 59 R N -0.316 120.169 120.500 -0.025 0.000 2.189 59 R HA -0.057 4.283 4.340 0.000 0.000 0.223 59 R C 2.109 178.392 176.300 -0.030 0.000 1.092 59 R CA 1.007 57.092 56.100 -0.024 0.000 0.989 59 R CB -0.105 30.182 30.300 -0.022 0.000 0.876 59 R HN 0.262 nan 8.270 nan 0.000 0.457 60 A N 1.251 124.047 122.820 -0.041 0.000 1.872 60 A HA -0.142 4.179 4.320 0.000 0.000 0.214 60 A C 2.332 179.895 177.584 -0.034 0.000 1.187 60 A CA 1.727 53.738 52.037 -0.043 0.000 0.614 60 A CB -0.632 18.331 19.000 -0.062 0.000 0.826 60 A HN 0.434 nan 8.150 nan 0.000 0.442 61 E N -0.387 119.794 120.200 -0.033 0.000 2.077 61 E HA -0.090 4.260 4.350 0.000 0.000 0.193 61 E C 2.318 178.907 176.600 -0.019 0.000 0.989 61 E CA 2.129 58.515 56.400 -0.024 0.000 0.800 61 E CB -1.446 28.243 29.700 -0.019 0.000 0.746 61 E HN 0.917 nan 8.360 nan 0.000 0.452 62 S N 0.441 116.130 115.700 -0.019 0.000 2.423 62 S HA 0.309 4.779 4.470 0.000 0.000 0.231 62 S C 2.496 177.086 174.600 -0.017 0.000 1.014 62 S CA 1.782 59.973 58.200 -0.016 0.000 0.965 62 S CB -0.342 62.850 63.200 -0.014 0.000 0.785 62 S HN 0.881 nan 8.310 nan 0.000 0.495 63 A N 1.188 123.996 122.820 -0.019 0.000 1.854 63 A HA 0.299 4.619 4.320 0.000 0.000 0.214 63 A C 2.540 180.113 177.584 -0.018 0.000 1.192 63 A CA 1.680 53.706 52.037 -0.019 0.000 0.611 63 A CB -1.357 17.630 19.000 -0.020 0.000 0.832 63 A HN 0.657 nan 8.150 nan 0.000 0.442 64 G N -0.247 108.541 108.800 -0.019 0.000 2.442 64 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 64 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 64 G C 1.360 176.250 174.900 -0.017 0.000 1.141 64 G CA 1.056 46.145 45.100 -0.018 0.000 0.763 64 G HN 0.534 nan 8.290 nan 0.000 0.554 65 E N 0.163 120.353 120.200 -0.017 0.000 2.150 65 E HA -0.043 4.307 4.350 0.000 0.000 0.193 65 E C 2.386 178.973 176.600 -0.020 0.000 0.985 65 E CA 0.263 56.652 56.400 -0.019 0.000 0.814 65 E CB -0.297 29.393 29.700 -0.018 0.000 0.752 65 E HN 0.401 nan 8.360 nan 0.000 0.466 66 L N 1.164 122.376 121.223 -0.019 0.000 2.156 66 L HA -0.046 4.294 4.340 0.000 0.000 0.208 66 L C 2.234 179.093 176.870 -0.018 0.000 1.095 66 L CA 0.932 55.761 54.840 -0.019 0.000 0.770 66 L CB -0.435 41.614 42.059 -0.016 0.000 0.914 66 L HN 0.141 nan 8.230 nan 0.000 0.439 67 L N -0.951 120.261 121.223 -0.017 0.000 2.109 67 L HA -0.111 4.229 4.340 0.000 0.000 0.207 67 L C 2.301 179.161 176.870 -0.017 0.000 1.086 67 L CA 0.820 55.651 54.840 -0.016 0.000 0.760 67 L CB -0.056 41.995 42.059 -0.014 0.000 0.910 67 L HN -0.009 nan 8.230 nan 0.000 0.437 68 V N 0.290 120.192 119.914 -0.019 0.000 2.358 68 V HA -0.215 3.905 4.120 0.000 0.000 0.246 68 V C 2.820 178.895 176.094 -0.030 0.000 1.047 68 V CA 1.551 63.837 62.300 -0.023 0.000 1.035 68 V CB -0.895 30.915 31.823 -0.022 0.000 0.658 68 V HN 0.587 nan 8.190 nan 0.000 0.452 69 A N 0.910 123.711 122.820 -0.032 0.000 1.877 69 A HA -0.229 4.092 4.320 0.000 0.000 0.216 69 A C 2.524 180.084 177.584 -0.040 0.000 1.186 69 A CA 2.637 54.651 52.037 -0.040 0.000 0.620 69 A CB -1.062 17.917 19.000 -0.035 0.000 0.822 69 A HN 0.630 nan 8.150 nan 0.000 0.443 70 T N -1.470 113.066 114.554 -0.029 0.000 2.674 70 T HA -0.051 4.299 4.350 0.000 0.000 0.265 70 T C 2.047 176.732 174.700 -0.024 0.000 1.039 70 T CA 2.076 64.161 62.100 -0.024 0.000 1.150 70 T CB -1.030 67.828 68.868 -0.016 0.000 0.864 70 T HN 0.747 nan 8.240 nan 0.000 0.427 71 A N 2.488 125.296 122.820 -0.021 0.000 1.896 71 A HA -0.274 4.046 4.320 0.000 0.000 0.220 71 A C 2.588 180.157 177.584 -0.025 0.000 1.206 71 A CA 2.403 54.430 52.037 -0.017 0.000 0.647 71 A CB -0.928 18.063 19.000 -0.015 0.000 0.828 71 A HN 0.616 nan 8.150 nan 0.000 0.455 72 R N -1.480 118.994 120.500 -0.043 0.000 2.073 72 R HA -0.082 4.258 4.340 0.000 0.000 0.234 72 R C 2.379 178.628 176.300 -0.085 0.000 1.134 72 R CA 1.864 57.921 56.100 -0.072 0.000 0.952 72 R CB -0.820 29.420 30.300 -0.100 0.000 0.850 72 R HN 0.576 nan 8.270 nan 0.000 0.433 73 T N 0.710 115.220 114.554 -0.074 0.000 2.788 73 T HA -0.211 4.139 4.350 0.000 0.000 0.268 73 T C 2.317 177.001 174.700 -0.027 0.000 1.044 73 T CA 1.785 63.846 62.100 -0.065 0.000 1.139 73 T CB -0.392 68.447 68.868 -0.048 0.000 0.867 73 T HN 0.523 nan 8.240 nan 0.000 0.454 74 Q N 0.970 120.761 119.800 -0.015 0.000 2.096 74 Q HA 0.055 4.395 4.340 0.000 0.000 0.204 74 Q C 2.586 178.599 176.000 0.022 0.000 0.982 74 Q CA 2.029 57.835 55.803 0.005 0.000 0.850 74 Q CB -1.305 27.435 28.738 0.004 0.000 0.901 74 Q HN 0.699 nan 8.270 nan 0.000 0.422 75 A N 0.806 123.636 122.820 0.017 0.000 1.898 75 A HA -0.127 4.194 4.320 0.000 0.000 0.216 75 A C 2.320 179.963 177.584 0.099 0.000 1.181 75 A CA 1.359 53.427 52.037 0.051 0.000 0.620 75 A CB -0.288 18.739 19.000 0.044 0.000 0.819 75 A HN 0.592 nan 8.150 nan 0.000 0.442 76 R N -0.781 119.752 120.500 0.054 0.000 2.148 76 R HA -0.095 4.245 4.340 0.000 0.000 0.227 76 R C 2.265 178.682 176.300 0.195 0.000 1.103 76 R CA 0.972 57.148 56.100 0.126 0.000 0.983 76 R CB -0.456 29.753 30.300 -0.152 0.000 0.874 76 R HN 0.549 nan 8.270 nan 0.000 0.451 77 G N 1.104 109.973 108.800 0.115 0.000 2.394 77 G HA2 -0.230 3.731 3.960 0.000 0.000 0.215 77 G HA3 -0.230 3.731 3.960 0.000 0.000 0.215 77 G C 1.091 176.058 174.900 0.111 0.000 1.165 77 G CA 0.222 45.391 45.100 0.114 0.000 0.784 77 G HN 0.305 nan 8.290 nan 0.000 0.535 78 E N -0.061 120.195 120.200 0.094 0.000 2.171 78 E HA -0.114 4.237 4.350 0.000 0.000 0.197 78 E C 2.617 179.275 176.600 0.097 0.000 0.997 78 E CA 0.957 57.404 56.400 0.079 0.000 0.810 78 E CB -0.068 29.673 29.700 0.067 0.000 0.738 78 E HN 0.332 nan 8.360 nan 0.000 0.467 79 V N 0.951 120.956 119.914 0.153 0.000 2.273 79 V HA -0.197 3.923 4.120 0.000 0.000 0.242 79 V C 2.262 178.451 176.094 0.159 0.000 1.035 79 V CA 1.223 63.618 62.300 0.159 0.000 1.013 79 V CB -0.336 31.639 31.823 0.254 0.000 0.652 79 V HN 0.227 nan 8.190 nan 0.000 0.452 80 L N 0.013 121.382 121.223 0.244 0.000 2.127 80 L HA -0.241 4.100 4.340 0.000 0.000 0.211 80 L C 2.562 179.545 176.870 0.189 0.000 1.089 80 L CA 1.934 56.954 54.840 0.299 0.000 0.757 80 L CB -0.422 41.867 42.059 0.384 0.000 0.899 80 L HN 0.460 nan 8.230 nan 0.000 0.434 81 E N -0.144 120.116 120.200 0.099 0.000 2.150 81 E HA -0.271 4.079 4.350 0.000 0.000 0.193 81 E C 2.008 178.586 176.600 -0.036 0.000 0.985 81 E CA 0.980 57.378 56.400 -0.005 0.000 0.814 81 E CB 0.195 29.898 29.700 0.004 0.000 0.752 81 E HN 0.337 nan 8.360 nan 0.000 0.466 82 E N 0.252 120.456 120.200 0.007 0.000 2.051 82 E HA -0.156 4.194 4.350 0.000 0.000 0.192 82 E C 1.957 178.544 176.600 -0.022 0.000 0.991 82 E CA 1.557 57.953 56.400 -0.008 0.000 0.799 82 E CB -0.366 29.340 29.700 0.011 0.000 0.748 82 E HN 0.141 nan 8.360 nan 0.000 0.449 83 V N 1.415 121.336 119.914 0.011 0.000 2.469 83 V HA -0.244 3.877 4.120 0.000 0.000 0.251 83 V C 2.635 178.691 176.094 -0.064 0.000 1.064 83 V CA 1.980 64.297 62.300 0.028 0.000 1.066 83 V CB -0.593 31.317 31.823 0.144 0.000 0.667 83 V HN 0.254 nan 8.190 nan 0.000 0.461 84 R N -0.149 120.223 120.500 -0.214 0.000 2.073 84 R HA -0.138 4.202 4.340 0.000 0.000 0.234 84 R C 2.521 178.682 176.300 -0.233 0.000 1.134 84 R CA 1.772 57.620 56.100 -0.420 0.000 0.952 84 R CB -0.411 29.560 30.300 -0.547 0.000 0.850 84 R HN 0.456 nan 8.270 nan 0.000 0.433 85 R N 0.560 120.971 120.500 -0.148 0.000 2.073 85 R HA -0.098 4.242 4.340 0.000 0.000 0.234 85 R C 2.282 178.535 176.300 -0.079 0.000 1.134 85 R CA 1.413 57.452 56.100 -0.102 0.000 0.952 85 R CB -0.076 30.182 30.300 -0.070 0.000 0.850 85 R HN 0.138 nan 8.270 nan 0.000 0.433 86 R N -0.162 120.301 120.500 -0.062 0.000 2.096 86 R HA -0.090 4.250 4.340 0.000 0.000 0.235 86 R C 2.251 178.529 176.300 -0.037 0.000 1.127 86 R CA 1.506 57.582 56.100 -0.040 0.000 0.968 86 R CB -0.287 29.999 30.300 -0.023 0.000 0.861 86 R HN 0.148 nan 8.270 nan 0.000 0.440 87 V N 0.771 120.659 119.914 -0.044 0.000 2.407 87 V HA -0.235 3.886 4.120 0.000 0.000 0.248 87 V C 2.442 178.510 176.094 -0.043 0.000 1.055 87 V CA 1.629 63.912 62.300 -0.029 0.000 1.049 87 V CB -0.527 31.282 31.823 -0.024 0.000 0.662 87 V HN 0.296 nan 8.190 nan 0.000 0.455 88 R N -0.235 120.221 120.500 -0.073 0.000 2.057 88 R HA -0.153 4.187 4.340 0.000 0.000 0.229 88 R C 2.489 178.754 176.300 -0.060 0.000 1.136 88 R CA 1.661 57.719 56.100 -0.070 0.000 0.952 88 R CB -0.282 29.964 30.300 -0.089 0.000 0.848 88 R HN 0.623 nan 8.270 nan 0.000 0.430 89 E N 0.080 120.245 120.200 -0.058 0.000 2.097 89 E HA -0.244 4.106 4.350 0.000 0.000 0.196 89 E C 1.694 178.263 176.600 -0.051 0.000 1.000 89 E CA 1.482 57.849 56.400 -0.054 0.000 0.804 89 E CB -0.075 29.597 29.700 -0.047 0.000 0.740 89 E HN 0.420 nan 8.360 nan 0.000 0.454 90 A N 1.081 123.878 122.820 -0.038 0.000 1.902 90 A HA -0.122 4.198 4.320 0.000 0.000 0.217 90 A C 2.557 180.124 177.584 -0.027 0.000 1.181 90 A CA 2.058 54.080 52.037 -0.025 0.000 0.623 90 A CB -1.158 17.837 19.000 -0.008 0.000 0.818 90 A HN 0.361 nan 8.150 nan 0.000 0.443 91 L N -1.213 119.994 121.223 -0.027 0.000 2.291 91 L HA 0.094 4.434 4.340 0.000 0.000 0.214 91 L C 2.244 179.060 176.870 -0.090 0.000 1.120 91 L CA 2.743 57.569 54.840 -0.025 0.000 0.799 91 L CB -1.220 40.836 42.059 -0.004 0.000 0.925 91 L HN 0.500 nan 8.230 nan 0.000 0.446 92 E N -0.691 119.449 120.200 -0.100 0.000 2.400 92 E HA 0.294 4.644 4.350 0.000 0.000 0.195 92 E C 2.050 178.551 176.600 -0.165 0.000 1.012 92 E CA 0.942 57.260 56.400 -0.137 0.000 0.875 92 E CB 0.089 29.730 29.700 -0.099 0.000 0.859 92 E HN 0.663 nan 8.360 nan 0.000 0.498 93 A N -0.210 122.531 122.820 -0.131 0.000 2.308 93 A HA 0.137 4.458 4.320 0.000 0.000 0.217 93 A C 1.665 179.163 177.584 -0.142 0.000 1.216 93 A CA -0.078 51.886 52.037 -0.123 0.000 0.864 93 A CB -0.169 18.787 19.000 -0.073 0.000 0.902 93 A HN 0.253 nan 8.150 nan 0.000 0.499 94 L N 0.469 121.585 121.223 -0.178 0.000 2.017 94 L HA -0.027 4.313 4.340 0.000 0.000 0.208 94 L C -0.748 175.945 176.870 -0.295 0.000 1.073 94 L CA 2.221 56.981 54.840 -0.133 0.000 0.745 94 L CB -0.824 41.221 42.059 -0.024 0.000 0.894 94 L HN 0.167 nan 8.230 nan 0.000 0.432 95 P HA -0.224 nan 4.420 nan 0.000 0.215 95 P C 1.040 178.116 177.300 -0.374 0.000 1.153 95 P CA 1.503 63.922 63.100 -1.135 0.000 0.853 95 P CB -0.180 30.892 31.700 -1.046 0.000 0.788 96 Q N -1.417 118.248 119.800 -0.225 0.000 2.444 96 Q HA 0.139 4.479 4.340 0.000 0.000 0.206 96 Q C 0.735 176.720 176.000 -0.026 0.000 0.948 96 Q CA 0.239 55.989 55.803 -0.088 0.000 0.946 96 Q CB -0.548 28.141 28.738 -0.081 0.000 1.027 96 Q HN -0.016 nan 8.270 nan 0.000 0.513 97 K N 2.538 122.931 120.400 -0.011 0.000 2.154 97 K HA 0.256 4.576 4.320 0.000 0.000 0.264 97 K C -2.284 174.364 176.600 0.080 0.000 1.008 97 K CA -1.810 54.497 56.287 0.033 0.000 0.937 97 K CB -0.436 32.087 32.500 0.037 0.000 1.002 97 K HN 0.115 nan 8.250 nan 0.000 0.469 98 P HA 0.024 nan 4.420 nan 0.000 0.254 98 P C -0.503 176.836 177.300 0.066 0.000 1.631 98 P CA 0.501 63.640 63.100 0.065 0.000 0.861 98 P CB -0.236 31.489 31.700 0.041 0.000 1.663 99 E N -2.334 117.925 120.200 0.098 0.000 2.744 99 E HA 0.014 4.364 4.350 0.000 0.000 0.210 99 E C 0.796 177.464 176.600 0.113 0.000 0.950 99 E CA -0.484 55.962 56.400 0.077 0.000 1.282 99 E CB -0.785 28.955 29.700 0.067 0.000 1.123 99 E HN 0.301 nan 8.360 nan 0.000 0.544 100 W N 2.775 124.036 121.300 -0.065 0.000 2.480 100 W HA 0.122 4.782 4.660 0.000 0.000 0.299 100 W C -1.320 175.078 176.519 -0.201 0.000 1.187 100 W CA 0.979 58.270 57.345 -0.091 0.000 1.347 100 W CB -0.611 28.819 29.460 -0.051 0.000 1.121 100 W HN 0.003 nan 8.180 nan 0.000 0.533 101 P HA -0.153 nan 4.420 nan 0.000 0.216 101 P C 1.650 178.625 177.300 -0.542 0.000 1.150 101 P CA 3.477 66.063 63.100 -0.857 0.000 0.837 101 P CB -0.568 30.833 31.700 -0.499 0.000 0.786 102 E N -0.240 119.782 120.200 -0.297 0.000 2.058 102 E HA -0.190 4.160 4.350 0.000 0.000 0.194 102 E C 2.097 178.558 176.600 -0.231 0.000 0.997 102 E CA 1.984 58.265 56.400 -0.198 0.000 0.801 102 E CB -1.800 27.836 29.700 -0.107 0.000 0.746 102 E HN 0.072 nan 8.360 nan 0.000 0.450 103 V N 0.787 120.532 119.914 -0.282 0.000 2.515 103 V HA -0.141 3.979 4.120 0.000 0.000 0.250 103 V C 2.965 178.834 176.094 -0.374 0.000 1.058 103 V CA 1.713 63.847 62.300 -0.277 0.000 1.064 103 V CB -0.742 30.938 31.823 -0.239 0.000 0.675 103 V HN 0.669 nan 8.190 nan 0.000 0.461 104 V N 1.808 121.372 119.914 -0.582 0.000 2.223 104 V HA -0.424 3.696 4.120 0.000 0.000 0.253 104 V C 2.546 178.482 176.094 -0.264 0.000 1.061 104 V CA 3.482 65.468 62.300 -0.523 0.000 1.035 104 V CB -0.834 30.657 31.823 -0.554 0.000 0.653 104 V HN 0.535 nan 8.190 nan 0.000 0.454 105 R N 1.473 121.855 120.500 -0.196 0.000 2.235 105 R HA 0.188 4.529 4.340 0.000 0.000 0.213 105 R C 2.193 178.437 176.300 -0.095 0.000 1.059 105 R CA 1.474 57.507 56.100 -0.112 0.000 0.997 105 R CB -1.319 28.933 30.300 -0.079 0.000 0.884 105 R HN 0.667 nan 8.270 nan 0.000 0.462 106 K N 1.063 121.395 120.400 -0.113 0.000 2.001 106 K HA -0.090 4.230 4.320 0.000 0.000 0.214 106 K C 2.208 178.769 176.600 -0.064 0.000 1.050 106 K CA 2.030 58.268 56.287 -0.082 0.000 0.934 106 K CB -1.491 30.956 32.500 -0.087 0.000 0.718 106 K HN 0.150 nan 8.250 nan 0.000 0.443 107 L N 0.130 121.308 121.223 -0.075 0.000 2.217 107 L HA 0.298 4.638 4.340 0.000 0.000 0.211 107 L C 2.860 179.707 176.870 -0.039 0.000 1.107 107 L CA 1.760 56.571 54.840 -0.047 0.000 0.783 107 L CB -0.899 41.134 42.059 -0.043 0.000 0.919 107 L HN 0.733 nan 8.230 nan 0.000 0.442 108 A N -0.754 122.035 122.820 -0.052 0.000 1.873 108 A HA 0.031 4.351 4.320 0.000 0.000 0.215 108 A C 2.509 180.077 177.584 -0.027 0.000 1.186 108 A CA 2.394 54.410 52.037 -0.036 0.000 0.616 108 A CB -0.987 17.988 19.000 -0.041 0.000 0.823 108 A HN 0.913 nan 8.150 nan 0.000 0.442 109 L N -0.793 120.411 121.223 -0.032 0.000 2.027 109 L HA 0.133 4.473 4.340 0.000 0.000 0.206 109 L C 2.776 179.635 176.870 -0.018 0.000 1.074 109 L CA 2.831 57.656 54.840 -0.024 0.000 0.745 109 L CB -2.328 39.715 42.059 -0.027 0.000 0.898 109 L HN 0.708 nan 8.230 nan 0.000 0.433 110 E N -0.014 120.174 120.200 -0.020 0.000 2.097 110 E HA -0.133 4.218 4.350 0.000 0.000 0.196 110 E C 2.495 179.090 176.600 -0.008 0.000 1.000 110 E CA 2.681 59.073 56.400 -0.014 0.000 0.804 110 E CB -1.115 28.577 29.700 -0.014 0.000 0.740 110 E HN 1.248 nan 8.360 nan 0.000 0.454 111 A N 0.335 123.150 122.820 -0.008 0.000 1.897 111 A HA 0.277 4.597 4.320 0.000 0.000 0.215 111 A C 2.853 180.435 177.584 -0.004 0.000 1.181 111 A CA 2.717 54.752 52.037 -0.003 0.000 0.620 111 A CB -0.902 18.097 19.000 -0.002 0.000 0.821 111 A HN 1.331 nan 8.150 nan 0.000 0.443 112 L N -0.671 120.548 121.223 -0.006 0.000 2.189 112 L HA 0.007 4.348 4.340 0.000 0.000 0.214 112 L C 2.648 179.516 176.870 -0.005 0.000 1.097 112 L CA 3.161 57.998 54.840 -0.006 0.000 0.764 112 L CB -2.376 39.678 42.059 -0.008 0.000 0.900 112 L HN 0.759 nan 8.230 nan 0.000 0.436 113 E N -0.431 119.766 120.200 -0.005 0.000 2.107 113 E HA 0.093 4.444 4.350 0.000 0.000 0.191 113 E C 2.523 179.122 176.600 -0.002 0.000 0.982 113 E CA 1.862 58.260 56.400 -0.004 0.000 0.809 113 E CB -0.901 28.796 29.700 -0.005 0.000 0.756 113 E HN 1.214 nan 8.360 nan 0.000 0.459 114 A N -0.412 122.407 122.820 -0.001 0.000 2.015 114 A HA 0.404 4.724 4.320 0.000 0.000 0.219 114 A C 1.779 179.364 177.584 0.001 0.000 1.163 114 A CA 1.452 53.489 52.037 0.001 0.000 0.646 114 A CB -0.564 18.438 19.000 0.002 0.000 0.806 114 A HN 1.297 nan 8.150 nan 0.000 0.448 115 L N 0.170 121.394 121.223 0.001 0.000 2.321 115 L HA 0.528 4.869 4.340 0.000 0.000 0.272 115 L C -0.853 176.017 176.870 0.000 0.000 1.050 115 L CA -1.345 53.496 54.840 0.001 0.000 0.893 115 L CB 0.026 42.086 42.059 0.002 0.000 1.272 115 L HN 0.243 nan 8.230 nan 0.000 0.435 116 P HA -0.078 nan 4.420 nan 0.000 0.216 116 P C 1.717 179.016 177.300 -0.000 0.000 1.153 116 P CA 1.849 64.949 63.100 -0.000 0.000 0.844 116 P CB 0.313 32.013 31.700 -0.000 0.000 0.787 117 G N 0.846 109.646 108.800 0.000 0.000 2.679 117 G HA2 0.156 4.116 3.960 0.000 0.000 0.214 117 G HA3 0.156 4.116 3.960 0.000 0.000 0.214 117 G C 0.187 175.087 174.900 0.000 0.000 1.315 117 G CA 1.381 46.482 45.100 0.000 0.000 0.836 117 G HN 0.594 nan 8.290 nan 0.000 0.580 118 A N -3.313 119.507 122.820 0.001 0.000 2.434 118 A HA 0.409 4.730 4.320 0.000 0.000 0.686 118 A C 1.031 178.615 177.584 0.001 0.000 0.139 118 A CA 1.507 53.545 52.037 0.001 0.000 0.029 118 A CB -1.486 17.514 19.000 -0.000 0.000 3.971 118 A HN 1.667 nan 8.150 nan 0.000 0.548 119 K N 0.514 120.914 120.400 0.001 0.000 2.216 119 K HA 0.851 5.171 4.320 0.000 0.000 0.207 119 K C 1.288 177.888 176.600 0.001 0.000 1.041 119 K CA 2.476 58.764 56.287 0.001 0.000 0.966 119 K CB -0.379 32.122 32.500 0.002 0.000 0.955 119 K HN 2.738 nan 8.250 nan 0.000 0.468 120 A N -2.024 120.797 122.820 0.002 0.000 2.524 120 A HA 0.902 5.222 4.320 0.000 0.000 0.289 120 A C -0.822 176.764 177.584 0.003 0.000 1.248 120 A CA 0.087 52.125 52.037 0.002 0.000 0.712 120 A CB 0.471 19.472 19.000 0.002 0.000 1.312 120 A HN 1.596 nan 8.150 nan 0.000 0.441 121 L N -1.147 120.078 121.223 0.003 0.000 2.397 121 L HA 0.948 5.289 4.340 0.000 0.000 0.251 121 L C -0.158 176.717 176.870 0.007 0.000 1.064 121 L CA -0.378 54.465 54.840 0.005 0.000 0.859 121 L CB 0.955 43.016 42.059 0.003 0.000 1.468 121 L HN 2.213 nan 8.230 nan 0.000 0.411 122 V N -2.244 117.676 119.914 0.011 0.000 3.001 122 V HA 1.119 5.239 4.120 0.000 0.000 0.314 122 V C -0.124 175.983 176.094 0.021 0.000 1.099 122 V CA -0.646 61.663 62.300 0.015 0.000 0.989 122 V CB 0.981 32.814 31.823 0.017 0.000 1.040 122 V HN 3.134 nan 8.190 nan 0.000 0.434 123 A N 2.163 124.999 122.820 0.027 0.000 2.549 123 A HA 0.627 4.947 4.320 0.000 0.000 0.297 123 A C -1.154 176.457 177.584 0.046 0.000 0.983 123 A CA -0.735 51.328 52.037 0.042 0.000 0.654 123 A CB 0.457 19.483 19.000 0.042 0.000 1.319 123 A HN 1.041 nan 8.150 nan 0.000 0.428 124 N N 1.232 119.973 118.700 0.068 0.000 2.408 124 N HA 0.515 5.255 4.740 0.000 0.000 0.260 124 N C -1.741 173.804 175.510 0.059 0.000 1.242 124 N CA -1.323 51.766 53.050 0.065 0.000 0.959 124 N CB 0.570 39.108 38.487 0.085 0.000 1.201 124 N HN 0.405 nan 8.380 nan 0.000 0.511 125 P HA -0.072 nan 4.420 nan 0.000 0.226 125 P C 0.415 177.745 177.300 0.050 0.000 1.153 125 P CA 0.839 63.951 63.100 0.020 0.000 0.777 125 P CB 0.243 31.948 31.700 0.009 0.000 0.794 126 E N -0.606 119.658 120.200 0.107 0.000 2.209 126 E HA -0.128 4.223 4.350 0.000 0.000 0.196 126 E C 1.852 178.695 176.600 0.405 0.000 0.993 126 E CA 1.780 58.308 56.400 0.213 0.000 0.819 126 E CB -1.291 28.520 29.700 0.186 0.000 0.745 126 E HN 0.728 nan 8.360 nan 0.000 0.477 127 D N -1.053 119.514 120.400 0.277 0.000 2.829 127 D HA 0.234 4.875 4.640 0.000 0.000 0.250 127 D C 1.623 178.008 176.300 0.141 0.000 1.304 127 D CA 0.296 54.487 54.000 0.320 0.000 1.197 127 D CB -0.797 40.141 40.800 0.230 0.000 1.501 127 D HN 0.117 nan 8.370 nan 0.000 0.424 128 L N 1.097 122.360 121.223 0.065 0.000 2.058 128 L HA -0.113 4.228 4.340 0.000 0.000 0.226 128 L C -0.679 176.176 176.870 -0.025 0.000 1.089 128 L CA 3.260 58.111 54.840 0.019 0.000 0.799 128 L CB -1.423 40.644 42.059 0.013 0.000 0.900 128 L HN 0.159 nan 8.230 nan 0.000 0.442 129 P HA -0.215 nan 4.420 nan 0.000 0.218 129 P C 1.289 178.511 177.300 -0.130 0.000 1.152 129 P CA 2.098 65.116 63.100 -0.138 0.000 0.857 129 P CB -0.310 31.259 31.700 -0.220 0.000 0.787 130 H N -1.268 117.792 119.070 -0.017 0.000 2.387 130 H HA -0.049 4.508 4.556 0.000 0.000 0.299 130 H C 1.451 176.752 175.328 -0.046 0.000 1.099 130 H CA 0.647 56.669 56.048 -0.043 0.000 1.315 130 H CB -1.086 28.621 29.762 -0.091 0.000 1.380 130 H HN 0.045 nan 8.280 nan 0.000 0.513 131 L N 1.659 122.923 121.223 0.068 0.000 2.450 131 L HA 0.432 4.772 4.340 0.000 0.000 0.256 131 L C 1.302 178.179 176.870 0.011 0.000 1.374 131 L CA 1.117 55.971 54.840 0.024 0.000 1.210 131 L CB -2.174 39.892 42.059 0.011 0.000 1.394 131 L HN 0.701 nan 8.230 nan 0.000 0.438 132 E N 0.641 120.849 120.200 0.014 0.000 2.421 132 E HA 0.633 4.983 4.350 0.000 0.000 0.209 132 E C 1.345 177.947 176.600 0.002 0.000 0.871 132 E CA 0.773 57.176 56.400 0.005 0.000 1.064 132 E CB -0.059 29.645 29.700 0.006 0.000 1.075 132 E HN 1.724 nan 8.360 nan 0.000 0.513 136 R N 0.332 120.831 120.500 -0.003 0.000 2.062 136 R HA 0.390 4.730 4.340 0.000 0.000 0.231 136 R C 1.469 177.767 176.300 -0.003 0.000 1.136 136 R CA 2.725 58.823 56.100 -0.003 0.000 0.948 136 R CB -1.648 28.651 30.300 -0.003 0.000 0.845 136 R HN 1.366 nan 8.270 nan 0.000 0.430 137 E N -1.318 118.880 120.200 -0.004 0.000 2.622 137 E HA 0.588 4.938 4.350 0.000 0.000 0.255 137 E C 1.224 177.822 176.600 -0.004 0.000 1.313 137 E CA 1.282 57.680 56.400 -0.004 0.000 1.011 137 E CB -0.519 29.178 29.700 -0.005 0.000 1.173 137 E HN 1.669 nan 8.360 nan 0.000 0.601 138 R N -2.179 118.318 120.500 -0.004 0.000 3.964 138 R HA -0.144 4.196 4.340 0.000 0.000 0.391 138 R C 2.148 178.446 176.300 -0.003 0.000 0.241 138 R CA 2.711 58.808 56.100 -0.004 0.000 1.259 138 R CB -2.139 28.158 30.300 -0.005 0.000 1.039 138 R HN 2.085 nan 8.270 nan 0.000 0.544 139 G N -1.644 107.154 108.800 -0.003 0.000 2.394 139 G HA2 0.339 4.299 3.960 0.000 0.000 0.215 139 G HA3 0.339 4.299 3.960 0.000 0.000 0.215 139 G C 1.309 176.207 174.900 -0.002 0.000 1.165 139 G CA 2.876 47.975 45.100 -0.002 0.000 0.784 139 G HN 2.324 nan 8.290 nan 0.000 0.535 140 V N -1.504 118.409 119.914 -0.002 0.000 2.664 140 V HA -0.150 3.970 4.120 0.000 0.000 0.157 140 V C 0.595 176.688 176.094 -0.001 0.000 1.135 140 V CA 1.268 63.567 62.300 -0.002 0.000 1.675 140 V CB -2.494 29.327 31.823 -0.002 0.000 1.387 140 V HN 0.914 nan 8.190 nan 0.000 1.090 141 E N 0.121 120.321 120.200 -0.001 0.000 2.130 141 E HA 0.687 5.037 4.350 0.000 0.000 0.284 141 E C -0.119 176.481 176.600 0.000 0.000 1.018 141 E CA -0.158 56.242 56.400 -0.000 0.000 0.817 141 E CB 1.344 31.044 29.700 0.000 0.000 1.078 141 E HN 0.348 nan 8.360 nan 0.000 0.396 142 L N 1.530 122.753 121.223 0.001 0.000 3.069 142 L HA 0.267 4.607 4.340 0.000 0.000 0.271 142 L C 1.531 178.403 176.870 0.003 0.000 1.201 142 L CA 0.192 55.033 54.840 0.002 0.000 1.015 142 L CB 0.434 42.493 42.059 -0.000 0.000 1.371 142 L HN 0.751 nan 8.230 nan 0.000 0.574 143 Q N 0.495 120.296 119.800 0.003 0.000 2.314 143 Q HA 0.792 5.132 4.340 0.000 0.000 0.257 143 Q C 0.154 176.158 176.000 0.006 0.000 0.975 143 Q CA 0.370 56.175 55.803 0.004 0.000 0.933 143 Q CB 0.752 29.492 28.738 0.003 0.000 1.195 143 Q HN 0.469 nan 8.270 nan 0.000 0.426 144 A N 1.764 124.588 122.820 0.008 0.000 2.402 144 A HA 0.622 4.942 4.320 0.000 0.000 0.298 144 A C -1.437 176.155 177.584 0.013 0.000 0.949 144 A CA -0.031 52.012 52.037 0.010 0.000 0.560 144 A CB 0.209 19.215 19.000 0.010 0.000 1.465 144 A HN 2.056 nan 8.150 nan 0.000 0.519 145 E N 0.509 120.718 120.200 0.015 0.000 2.415 145 E HA 0.643 4.993 4.350 0.000 0.000 0.302 145 E C -2.723 173.889 176.600 0.020 0.000 0.907 145 E CA -0.859 55.553 56.400 0.020 0.000 0.798 145 E CB 1.148 30.859 29.700 0.018 0.000 1.315 145 E HN 0.690 nan 8.360 nan 0.000 0.396 150 L N 0.869 122.161 121.223 0.116 0.000 2.401 150 L HA 0.891 5.232 4.340 0.000 0.000 0.263 150 L C 0.624 177.583 176.870 0.147 0.000 1.004 150 L CA -0.271 54.678 54.840 0.182 0.000 0.881 150 L CB 1.541 43.669 42.059 0.114 0.000 1.219 150 L HN 0.778 nan 8.230 nan 0.000 0.441 151 G N 1.545 110.438 108.800 0.155 0.000 2.368 151 G HA2 0.427 4.388 3.960 0.000 0.000 0.302 151 G HA3 0.427 4.388 3.960 0.000 0.000 0.302 151 G C -2.194 172.744 174.900 0.063 0.000 1.329 151 G CA -0.579 44.575 45.100 0.090 0.000 0.935 151 G HN 0.184 nan 8.290 nan 0.000 0.590 152 V N -0.735 119.202 119.914 0.037 0.000 2.888 152 V HA 1.012 5.132 4.120 0.000 0.000 0.309 152 V C 0.448 176.554 176.094 0.019 0.000 1.114 152 V CA -0.013 62.300 62.300 0.023 0.000 0.940 152 V CB 1.129 32.954 31.823 0.004 0.000 1.021 152 V HN 1.818 nan 8.190 nan 0.000 0.426 153 R N 1.372 121.882 120.500 0.017 0.000 2.930 153 R HA 1.043 5.383 4.340 0.000 0.000 0.257 153 R C -0.529 175.777 176.300 0.010 0.000 1.107 153 R CA -0.333 55.775 56.100 0.014 0.000 0.999 153 R CB 1.712 32.022 30.300 0.016 0.000 1.209 153 R HN 2.107 nan 8.270 nan 0.000 0.486 154 A N -0.357 122.468 122.820 0.008 0.000 2.594 154 A HA 0.724 5.044 4.320 0.000 0.000 0.295 154 A C -1.616 175.972 177.584 0.006 0.000 1.071 154 A CA -0.422 51.618 52.037 0.006 0.000 0.685 154 A CB 1.911 20.913 19.000 0.004 0.000 1.285 154 A HN 1.171 nan 8.150 nan 0.000 0.405 155 V N 0.969 120.886 119.914 0.005 0.000 2.577 155 V HA 0.812 4.932 4.120 0.000 0.000 0.303 155 V C 0.528 176.624 176.094 0.003 0.000 1.042 155 V CA 0.311 62.613 62.300 0.005 0.000 0.872 155 V CB 1.570 33.396 31.823 0.005 0.000 0.998 155 V HN 1.556 nan 8.190 nan 0.000 0.423 156 G N 2.261 111.063 108.800 0.003 0.000 2.798 156 G HA2 0.727 4.687 3.960 0.000 0.000 0.286 156 G HA3 0.727 4.687 3.960 0.000 0.000 0.286 156 G C 0.167 175.069 174.900 0.002 0.000 1.389 156 G CA -0.088 45.013 45.100 0.002 0.000 0.894 156 G HN 1.821 nan 8.290 nan 0.000 0.488 157 A N -0.874 121.947 122.820 0.002 0.000 2.745 157 A HA -0.146 4.174 4.320 0.000 0.000 0.296 157 A C 1.148 178.733 177.584 0.002 0.000 1.500 157 A CA 2.519 54.557 52.037 0.002 0.000 0.766 157 A CB -2.067 16.934 19.000 0.002 0.000 1.030 157 A HN 2.066 nan 8.150 nan 0.000 0.489 158 E N -4.370 115.831 120.200 0.002 0.000 4.374 158 E HA -0.343 4.008 4.350 0.000 0.000 0.182 158 E C 1.393 177.994 176.600 0.002 0.000 1.240 158 E CA 2.853 59.254 56.400 0.002 0.000 2.386 158 E CB -1.571 28.130 29.700 0.002 0.000 1.805 158 E HN 1.701 nan 8.360 nan 0.000 0.421 159 G N -0.719 108.083 108.800 0.003 0.000 2.485 159 G HA2 0.423 4.383 3.960 0.000 0.000 0.192 159 G HA3 0.423 4.383 3.960 0.000 0.000 0.192 159 G C 0.677 175.579 174.900 0.003 0.000 1.368 159 G CA 1.182 46.284 45.100 0.003 0.000 0.685 159 G HN 0.920 nan 8.290 nan 0.000 0.608 160 K N -0.912 119.490 120.400 0.003 0.000 1.970 160 K HA -0.102 4.218 4.320 0.000 0.000 0.407 160 K C 0.706 177.309 176.600 0.004 0.000 1.724 160 K CA 1.834 58.123 56.287 0.003 0.000 0.807 160 K CB -2.826 29.677 32.500 0.003 0.000 1.153 160 K HN 1.890 nan 8.250 nan 0.000 0.789 161 T N -0.616 113.941 114.554 0.004 0.000 2.729 161 T HA 0.509 4.859 4.350 0.000 0.000 0.296 161 T C 0.318 175.022 174.700 0.006 0.000 0.928 161 T CA -0.044 62.059 62.100 0.005 0.000 1.045 161 T CB 0.651 69.522 68.868 0.005 0.000 0.902 161 T HN 0.505 nan 8.240 nan 0.000 0.500 162 Q N 2.773 122.577 119.800 0.006 0.000 2.452 162 Q HA 0.302 4.643 4.340 0.000 0.000 0.230 162 Q C -0.388 175.617 176.000 0.008 0.000 1.180 162 Q CA -0.494 55.313 55.803 0.007 0.000 0.914 162 Q CB 0.408 29.150 28.738 0.007 0.000 1.408 162 Q HN 0.560 nan 8.270 nan 0.000 0.520 163 V N 2.207 122.126 119.914 0.008 0.000 2.583 163 V HA 0.111 4.231 4.120 0.000 0.000 0.287 163 V C 0.529 176.629 176.094 0.010 0.000 1.051 163 V CA -0.205 62.101 62.300 0.009 0.000 1.010 163 V CB 1.116 32.943 31.823 0.008 0.000 0.988 163 V HN 0.753 nan 8.190 nan 0.000 0.478 164 E N 3.165 123.373 120.200 0.012 0.000 2.449 164 E HA 0.582 4.933 4.350 0.000 0.000 0.254 164 E C -0.819 175.791 176.600 0.016 0.000 0.907 164 E CA -1.034 55.374 56.400 0.014 0.000 0.840 164 E CB 2.135 31.845 29.700 0.016 0.000 1.459 164 E HN 0.655 nan 8.360 nan 0.000 0.407 165 N N -0.394 118.317 118.700 0.019 0.000 2.827 165 N HA 0.208 4.948 4.740 0.000 0.000 0.240 165 N C -1.727 173.801 175.510 0.029 0.000 1.352 165 N CA -0.202 52.862 53.050 0.022 0.000 0.760 165 N CB 1.399 39.897 38.487 0.017 0.000 1.426 165 N HN 0.483 nan 8.380 nan 0.000 0.561 166 S N 1.423 117.142 115.700 0.032 0.000 2.549 166 S HA 0.279 4.749 4.470 0.000 0.000 0.279 166 S C 2.141 176.768 174.600 0.045 0.000 1.321 166 S CA 0.071 58.294 58.200 0.039 0.000 1.054 166 S CB 1.032 64.252 63.200 0.033 0.000 0.899 166 S HN 0.550 nan 8.310 nan 0.000 0.497 167 L N 3.932 125.190 121.223 0.059 0.000 2.131 167 L HA 0.115 4.455 4.340 0.000 0.000 0.210 167 L C 2.028 178.930 176.870 0.053 0.000 1.092 167 L CA 1.714 56.595 54.840 0.068 0.000 0.759 167 L CB -1.657 40.464 42.059 0.104 0.000 0.903 167 L HN 0.854 nan 8.230 nan 0.000 0.435 168 L N -0.303 120.945 121.223 0.041 0.000 2.313 168 L HA 0.049 4.389 4.340 0.000 0.000 0.214 168 L C 3.032 179.919 176.870 0.028 0.000 1.119 168 L CA 0.836 55.690 54.840 0.025 0.000 0.809 168 L CB -0.582 41.483 42.059 0.010 0.000 0.933 168 L HN 0.459 nan 8.230 nan 0.000 0.449 169 A N -0.050 122.791 122.820 0.034 0.000 2.119 169 A HA -0.028 4.292 4.320 0.000 0.000 0.217 169 A C 1.504 179.116 177.584 0.047 0.000 1.153 169 A CA 0.399 52.459 52.037 0.037 0.000 0.692 169 A CB -0.219 18.801 19.000 0.033 0.000 0.799 169 A HN 0.265 nan 8.150 nan 0.000 0.458 173 R N 0.843 121.412 120.500 0.117 0.000 2.048 173 R HA 0.338 4.678 4.340 0.000 0.000 0.224 173 R C 2.096 178.456 176.300 0.100 0.000 1.163 173 R CA 1.292 57.447 56.100 0.092 0.000 0.956 173 R CB -0.756 29.582 30.300 0.063 0.000 0.849 173 R HN 0.154 nan 8.270 nan 0.000 0.435 174 A N 1.528 124.414 122.820 0.110 0.000 1.930 174 A HA -0.159 4.161 4.320 0.000 0.000 0.217 174 A C 1.966 179.622 177.584 0.120 0.000 1.175 174 A CA 1.005 53.098 52.037 0.094 0.000 0.627 174 A CB -0.940 18.114 19.000 0.090 0.000 0.815 174 A HN 0.626 nan 8.150 nan 0.000 0.443 175 W N 1.151 122.460 121.300 0.015 0.000 2.335 175 W HA -0.220 4.441 4.660 0.000 0.000 0.311 175 W C 1.359 177.889 176.519 0.019 0.000 1.213 175 W CA 2.262 59.617 57.345 0.017 0.000 1.274 175 W CB -0.474 28.996 29.460 0.017 0.000 1.148 175 W HN 0.462 nan 8.180 nan 0.000 0.498 176 D N 0.917 121.375 120.400 0.096 0.000 2.178 176 D HA -0.027 4.613 4.640 0.000 0.000 0.201 176 D C 1.211 177.450 176.300 -0.102 0.000 0.980 176 D CA 1.265 55.255 54.000 -0.017 0.000 0.842 176 D CB -0.372 40.501 40.800 0.121 0.000 0.948 176 D HN 0.035 nan 8.370 nan 0.000 0.472 180 S N 2.260 117.855 115.700 -0.176 0.000 6.547 180 S HA -0.049 4.421 4.470 0.000 0.000 0.076 180 S C 1.337 175.905 174.600 -0.055 0.000 1.283 180 S CA 0.917 59.065 58.200 -0.087 0.000 1.275 180 S CB -0.814 62.337 63.200 -0.082 0.000 1.550 180 S HN 0.609 nan 8.310 nan 0.000 0.510 181 K N 1.767 122.126 120.400 -0.068 0.000 2.148 181 K HA 0.044 4.364 4.320 0.000 0.000 0.204 181 K C 2.259 178.830 176.600 -0.048 0.000 1.050 181 K CA 1.921 58.180 56.287 -0.046 0.000 0.942 181 K CB -0.986 31.488 32.500 -0.044 0.000 0.724 181 K HN 1.083 nan 8.250 nan 0.000 0.446 182 V N -1.177 118.688 119.914 -0.081 0.000 2.379 182 V HA 0.098 4.218 4.120 0.000 0.000 0.245 182 V C 2.401 178.466 176.094 -0.048 0.000 1.044 182 V CA 1.925 64.178 62.300 -0.077 0.000 1.036 182 V CB -1.284 30.465 31.823 -0.124 0.000 0.664 182 V HN 0.415 nan 8.190 nan 0.000 0.453 183 A N -0.924 121.900 122.820 0.006 0.000 1.930 183 A HA -0.132 4.188 4.320 0.000 0.000 0.217 183 A C 2.280 179.987 177.584 0.204 0.000 1.175 183 A CA 1.644 53.790 52.037 0.181 0.000 0.627 183 A CB -0.602 18.530 19.000 0.220 0.000 0.815 183 A HN 0.590 nan 8.150 nan 0.000 0.443 184 Q N -0.459 119.397 119.800 0.094 0.000 2.016 184 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 184 Q C 2.495 178.517 176.000 0.036 0.000 0.978 184 Q CA 1.641 57.491 55.803 0.079 0.000 0.833 184 Q CB -0.609 28.152 28.738 0.037 0.000 0.895 184 Q HN 0.609 nan 8.270 nan 0.000 0.427 185 A N 0.815 123.627 122.820 -0.013 0.000 1.917 185 A HA -0.209 4.111 4.320 0.000 0.000 0.219 185 A C 2.249 179.765 177.584 -0.112 0.000 1.182 185 A CA 1.405 53.412 52.037 -0.050 0.000 0.633 185 A CB -0.789 18.177 19.000 -0.056 0.000 0.819 185 A HN 0.322 nan 8.150 nan 0.000 0.448 186 L N -2.052 119.050 121.223 -0.202 0.000 1.950 186 L HA -0.119 4.221 4.340 0.000 0.000 0.210 186 L C 1.047 177.663 176.870 -0.425 0.000 1.079 186 L CA 0.758 55.302 54.840 -0.493 0.000 0.754 186 L CB -0.365 41.093 42.059 -1.002 0.000 0.889 186 L HN 0.554 nan 8.230 nan 0.000 0.433 187 W N 1.311 122.611 121.300 0.001 0.000 2.060 187 W HA 0.429 5.090 4.660 0.001 0.000 0.347 187 W C 0.318 176.835 176.519 -0.004 0.000 0.831 187 W CA -0.684 56.661 57.345 0.000 0.000 1.590 187 W CB -0.623 28.837 29.460 0.000 0.000 1.737 187 W HN 0.021 nan 8.180 nan 0.000 0.329 188 G N 0.000 108.877 108.800 0.129 0.000 5.446 188 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 188 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 188 G CA 0.000 45.149 45.100 0.081 0.000 0.502 188 G HN 0.000 nan 8.290 nan 0.000 0.925