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 1o8g_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATDTGGYAAT AGGNVTGAVS KTATSMQDIV NIIDAARLDA NGKKVKGGAY DATA SEQUENCE PLVITYTGNE DSLINAAAAN IcGQWSKDPR GVEIKEFTKG ITIIGANGSS DATA SEQUENCE ANFGIWIKKS SDVVVQNMRI GYLPGGAKDG DMIRVDDSPN VWVDHNELFA DATA SEQUENCE ANHEcDGTPD NDTTFESAVD IKGASNTVTV SYNYIHGVKK VGLDGSSSSD DATA SEQUENCE TGRNITYHHN YYNDVNARLP LQRGGLVHAY NNLYTNITGS GLNVRQNGQA DATA SEQUENCE LIENNWFEKA INPVTSRYDG KNFGTWVLKG NNITKPADFS TYSITWTADT DATA SEQUENCE KPYVNADSWT STGTFPTVAY NYSPVSAQcV KDKLPGYAGV GKNLATLTST DATA SEQUENCE AcK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 T N -2.059 112.491 114.554 -0.006 0.000 3.176 2 T HA 0.349 4.713 4.350 0.023 0.000 0.263 2 T C -0.100 174.525 174.700 -0.125 0.000 1.021 2 T CA 0.649 62.726 62.100 -0.038 0.000 0.905 2 T CB -0.428 68.435 68.868 -0.009 0.000 1.057 2 T HN 0.629 nan 8.240 nan 0.000 0.558 3 D N 2.238 122.560 120.400 -0.131 0.000 2.316 3 D HA 0.288 4.942 4.640 0.023 0.000 0.245 3 D C 1.301 177.363 176.300 -0.396 0.000 1.171 3 D CA 0.046 53.940 54.000 -0.177 0.000 0.856 3 D CB 1.398 42.161 40.800 -0.060 0.000 1.090 3 D HN 0.282 nan 8.370 nan 0.000 0.476 4 T N 0.434 114.654 114.554 -0.556 0.000 3.010 4 T HA 0.317 4.681 4.350 0.023 0.000 0.257 4 T C 1.459 176.006 174.700 -0.254 0.000 1.020 4 T CA 0.236 61.763 62.100 -0.955 0.000 0.938 4 T CB 0.235 68.233 68.868 -1.450 0.000 1.049 4 T HN 0.618 nan 8.240 nan 0.000 0.522 5 G N 0.065 108.773 108.800 -0.153 0.000 2.136 5 G HA2 0.189 4.163 3.960 0.023 0.000 0.242 5 G HA3 0.189 4.163 3.960 0.023 0.000 0.242 5 G C 0.379 175.093 174.900 -0.310 0.000 0.989 5 G CA -0.209 44.868 45.100 -0.038 0.000 0.682 5 G HN 1.310 nan 8.290 nan 0.000 0.522 6 G N -2.509 105.857 108.800 -0.723 0.000 2.682 6 G HA2 0.571 4.546 3.960 0.023 0.000 0.303 6 G HA3 0.571 4.546 3.960 0.023 0.000 0.303 6 G C 0.299 174.472 174.900 -1.212 0.000 1.341 6 G CA 0.159 44.523 45.100 -1.227 0.000 0.784 6 G HN 0.120 nan 8.290 nan 0.000 0.497 7 Y N 0.564 120.532 120.300 -0.552 0.000 2.207 7 Y HA 0.163 4.727 4.550 0.023 0.000 0.287 7 Y C 2.394 178.229 175.900 -0.108 0.000 1.156 7 Y CA 1.331 59.354 58.100 -0.128 0.000 1.182 7 Y CB -0.334 38.170 38.460 0.073 0.000 0.979 7 Y HN 0.522 nan 8.280 nan 0.000 0.521 8 A N 0.582 123.398 122.820 -0.006 0.000 2.450 8 A HA 0.578 4.912 4.320 0.023 0.000 0.255 8 A C 0.062 177.572 177.584 -0.123 0.000 1.096 8 A CA 0.138 52.160 52.037 -0.024 0.000 0.778 8 A CB -0.291 18.707 19.000 -0.004 0.000 1.031 8 A HN 0.303 nan 8.150 nan 0.000 0.494 9 A N 2.773 125.561 122.820 -0.053 0.000 2.409 9 A HA 0.686 5.020 4.320 0.023 0.000 0.300 9 A C -0.133 177.436 177.584 -0.026 0.000 1.273 9 A CA -0.039 51.953 52.037 -0.074 0.000 0.774 9 A CB 0.753 19.742 19.000 -0.020 0.000 1.144 9 A HN 1.282 nan 8.150 nan 0.000 0.472 10 T N 0.481 115.012 114.554 -0.038 0.000 2.942 10 T HA 0.555 4.919 4.350 0.023 0.000 0.327 10 T C 0.357 175.112 174.700 0.092 0.000 1.360 10 T CA 0.495 62.625 62.100 0.050 0.000 1.055 10 T CB 1.476 70.408 68.868 0.107 0.000 1.261 10 T HN 1.220 nan 8.240 nan 0.000 0.485 11 A N 2.079 124.966 122.820 0.112 0.000 2.348 11 A HA 0.675 5.009 4.320 0.023 0.000 0.224 11 A C 1.590 179.274 177.584 0.166 0.000 1.227 11 A CA 1.150 53.271 52.037 0.140 0.000 0.885 11 A CB -1.017 18.044 19.000 0.101 0.000 0.933 11 A HN 2.009 nan 8.150 nan 0.000 0.506 12 G N -0.323 108.574 108.800 0.162 0.000 2.561 12 G HA2 -0.177 3.797 3.960 0.023 0.000 0.289 12 G HA3 -0.177 3.797 3.960 0.023 0.000 0.289 12 G C 1.226 176.205 174.900 0.131 0.000 1.169 12 G CA 0.256 45.447 45.100 0.152 0.000 0.980 12 G HN 1.305 nan 8.290 nan 0.000 0.550 13 G N 0.254 109.124 108.800 0.116 0.000 2.880 13 G HA2 0.160 4.134 3.960 0.023 0.000 0.209 13 G HA3 0.160 4.134 3.960 0.023 0.000 0.209 13 G C 0.747 175.710 174.900 0.105 0.000 1.157 13 G CA 0.731 45.900 45.100 0.115 0.000 0.779 13 G HN 0.605 nan 8.290 nan 0.000 0.539 14 N N 1.400 120.160 118.700 0.101 0.000 3.178 14 N HA 0.201 4.955 4.740 0.023 0.000 0.300 14 N C -0.047 175.514 175.510 0.084 0.000 1.242 14 N CA 0.175 53.279 53.050 0.088 0.000 1.192 14 N CB 0.898 39.439 38.487 0.090 0.000 1.463 14 N HN 0.247 nan 8.380 nan 0.000 0.539 15 V N -2.346 117.618 119.914 0.084 0.000 3.105 15 V HA 0.494 4.628 4.120 0.023 0.000 0.311 15 V C 0.658 176.793 176.094 0.068 0.000 1.282 15 V CA -0.930 61.415 62.300 0.075 0.000 1.065 15 V CB 0.947 32.818 31.823 0.080 0.000 1.136 15 V HN 0.014 nan 8.190 nan 0.000 0.469 16 T N 1.696 116.286 114.554 0.060 0.000 2.867 16 T HA 0.469 4.833 4.350 0.023 0.000 0.297 16 T C 1.092 175.828 174.700 0.060 0.000 0.989 16 T CA 1.361 63.492 62.100 0.051 0.000 1.159 16 T CB 0.062 68.956 68.868 0.043 0.000 0.928 16 T HN 2.139 nan 8.240 nan 0.000 0.538 17 G N 2.343 111.173 108.800 0.051 0.000 2.143 17 G HA2 -0.091 3.883 3.960 0.023 0.000 0.249 17 G HA3 -0.091 3.883 3.960 0.023 0.000 0.249 17 G C 0.302 175.248 174.900 0.076 0.000 0.981 17 G CA -0.164 44.968 45.100 0.053 0.000 0.665 17 G HN 1.190 nan 8.290 nan 0.000 0.528 18 A N -0.425 122.447 122.820 0.086 0.000 2.511 18 A HA 0.569 4.903 4.320 0.023 0.000 0.242 18 A C 0.585 178.222 177.584 0.088 0.000 1.069 18 A CA 0.691 52.798 52.037 0.116 0.000 0.763 18 A CB 0.755 19.814 19.000 0.099 0.000 1.001 18 A HN 1.205 nan 8.150 nan 0.000 0.498 19 V N 3.137 123.130 119.914 0.132 0.000 2.370 19 V HA 0.302 4.436 4.120 0.023 0.000 0.283 19 V C 0.385 176.533 176.094 0.090 0.000 1.023 19 V CA -0.345 61.993 62.300 0.062 0.000 0.857 19 V CB 1.448 33.263 31.823 -0.013 0.000 0.985 19 V HN 0.894 nan 8.190 nan 0.000 0.443 20 S N 5.649 121.378 115.700 0.048 0.000 2.513 20 S HA 0.581 5.065 4.470 0.023 0.000 0.276 20 S C -0.229 174.396 174.600 0.041 0.000 1.254 20 S CA -0.735 57.492 58.200 0.045 0.000 1.053 20 S CB 0.667 63.883 63.200 0.027 0.000 0.958 20 S HN 0.572 nan 8.310 nan 0.000 0.491 21 K N 1.816 122.243 120.400 0.045 0.000 2.469 21 K HA 0.475 4.809 4.320 0.023 0.000 0.254 21 K C -0.946 175.673 176.600 0.032 0.000 0.939 21 K CA -0.657 55.654 56.287 0.039 0.000 0.812 21 K CB 2.075 34.608 32.500 0.054 0.000 1.301 21 K HN 0.441 nan 8.250 nan 0.000 0.433 22 T N 1.143 115.711 114.554 0.023 0.000 2.758 22 T HA 0.532 4.896 4.350 0.023 0.000 0.285 22 T C -0.534 174.180 174.700 0.023 0.000 0.981 22 T CA -0.566 61.544 62.100 0.017 0.000 0.965 22 T CB 1.155 70.022 68.868 -0.002 0.000 0.927 22 T HN 0.561 nan 8.240 nan 0.000 0.448 23 A N 2.401 125.250 122.820 0.049 0.000 2.288 23 A HA 0.607 4.941 4.320 0.023 0.000 0.320 23 A C 1.163 178.772 177.584 0.040 0.000 1.217 23 A CA -0.716 51.368 52.037 0.079 0.000 0.840 23 A CB 0.525 19.620 19.000 0.157 0.000 1.179 23 A HN 0.856 nan 8.150 nan 0.000 0.504 24 T N -1.366 113.192 114.554 0.006 0.000 3.054 24 T HA 0.403 4.767 4.350 0.023 0.000 0.255 24 T C 0.501 175.194 174.700 -0.011 0.000 1.035 24 T CA 0.581 62.639 62.100 -0.070 0.000 0.941 24 T CB -0.629 68.205 68.868 -0.056 0.000 1.026 24 T HN 1.444 nan 8.240 nan 0.000 0.533 25 S N -0.471 115.299 115.700 0.118 0.000 2.643 25 S HA 0.490 4.974 4.470 0.023 0.000 0.270 25 S C 0.725 175.393 174.600 0.113 0.000 1.166 25 S CA -0.716 57.585 58.200 0.168 0.000 0.815 25 S CB 1.217 64.442 63.200 0.042 0.000 1.139 25 S HN 0.064 nan 8.310 nan 0.000 0.472 26 M N 0.528 120.053 119.600 -0.126 0.000 2.086 26 M HA -0.127 4.367 4.480 0.023 0.000 0.261 26 M C 2.153 178.240 176.300 -0.356 0.000 1.067 26 M CA 2.325 57.252 55.300 -0.621 0.000 1.116 26 M CB -0.514 31.487 32.600 -0.998 0.000 1.348 26 M HN 0.905 nan 8.290 nan 0.000 0.407 27 Q N 0.867 120.536 119.800 -0.217 0.000 2.181 27 Q HA -0.210 4.144 4.340 0.023 0.000 0.205 27 Q C 1.267 177.209 176.000 -0.096 0.000 0.980 27 Q CA 2.267 57.984 55.803 -0.143 0.000 0.862 27 Q CB -0.436 28.246 28.738 -0.093 0.000 0.905 27 Q HN 0.566 nan 8.270 nan 0.000 0.429 28 D N -0.562 119.801 120.400 -0.061 0.000 2.117 28 D HA -0.110 4.544 4.640 0.023 0.000 0.197 28 D C 1.774 178.052 176.300 -0.037 0.000 0.987 28 D CA 1.212 55.197 54.000 -0.026 0.000 0.829 28 D CB -0.164 40.644 40.800 0.012 0.000 0.961 28 D HN 0.366 nan 8.370 nan 0.000 0.460 29 I N 0.263 120.798 120.570 -0.058 0.000 2.208 29 I HA -0.235 3.949 4.170 0.023 0.000 0.245 29 I C 2.315 178.365 176.117 -0.111 0.000 1.097 29 I CA 0.594 61.846 61.300 -0.080 0.000 1.363 29 I CB -0.258 37.667 38.000 -0.126 0.000 1.051 29 I HN -0.082 nan 8.210 nan 0.000 0.413 30 V N 1.309 121.142 119.914 -0.134 0.000 2.295 30 V HA -0.292 3.842 4.120 0.023 0.000 0.246 30 V C 1.970 178.021 176.094 -0.071 0.000 1.049 30 V CA 2.455 64.686 62.300 -0.115 0.000 1.024 30 V CB -1.003 30.744 31.823 -0.127 0.000 0.648 30 V HN 0.483 nan 8.190 nan 0.000 0.447 31 N N -0.067 118.600 118.700 -0.055 0.000 2.188 31 N HA -0.082 4.672 4.740 0.023 0.000 0.184 31 N C 1.856 177.358 175.510 -0.014 0.000 1.018 31 N CA 1.234 54.268 53.050 -0.026 0.000 0.858 31 N CB -0.186 38.290 38.487 -0.018 0.000 0.989 31 N HN 0.405 nan 8.380 nan 0.000 0.426 32 I N 1.137 121.694 120.570 -0.021 0.000 2.179 32 I HA -0.264 3.920 4.170 0.023 0.000 0.242 32 I C 1.986 178.082 176.117 -0.035 0.000 1.088 32 I CA 1.214 62.510 61.300 -0.006 0.000 1.357 32 I CB -0.237 37.758 38.000 -0.009 0.000 1.051 32 I HN 0.149 nan 8.210 nan 0.000 0.409 33 I N 0.475 120.986 120.570 -0.098 0.000 2.286 33 I HA -0.314 3.870 4.170 0.023 0.000 0.248 33 I C 2.099 178.187 176.117 -0.047 0.000 1.115 33 I CA 1.595 62.790 61.300 -0.175 0.000 1.392 33 I CB -0.445 37.416 38.000 -0.232 0.000 1.065 33 I HN 0.262 nan 8.210 nan 0.000 0.418 34 D N 0.868 121.258 120.400 -0.017 0.000 2.144 34 D HA -0.149 4.505 4.640 0.023 0.000 0.199 34 D C 2.184 178.507 176.300 0.038 0.000 0.984 34 D CA 1.356 55.369 54.000 0.021 0.000 0.834 34 D CB 0.110 40.916 40.800 0.009 0.000 0.955 34 D HN 0.305 nan 8.370 nan 0.000 0.465 35 A N 0.171 123.016 122.820 0.041 0.000 2.014 35 A HA 0.144 4.478 4.320 0.023 0.000 0.218 35 A C 2.170 179.807 177.584 0.087 0.000 1.163 35 A CA 1.402 53.487 52.037 0.080 0.000 0.652 35 A CB -0.631 18.431 19.000 0.104 0.000 0.808 35 A HN 0.272 nan 8.150 nan 0.000 0.449 36 A N -0.422 122.393 122.820 -0.008 0.000 2.248 36 A HA -0.009 4.325 4.320 0.023 0.000 0.210 36 A C 1.942 179.382 177.584 -0.241 0.000 1.174 36 A CA 0.777 52.600 52.037 -0.357 0.000 0.750 36 A CB -0.385 18.431 19.000 -0.307 0.000 0.780 36 A HN 0.547 nan 8.150 nan 0.000 0.478 37 R N -0.919 119.570 120.500 -0.019 0.000 2.312 37 R HA 0.282 4.636 4.340 0.023 0.000 0.205 37 R C -0.405 175.888 176.300 -0.011 0.000 0.904 37 R CA -0.045 56.041 56.100 -0.022 0.000 1.052 37 R CB 0.047 30.366 30.300 0.031 0.000 1.014 37 R HN 0.392 nan 8.270 nan 0.000 0.503 38 L N 2.324 123.571 121.223 0.039 0.000 2.307 38 L HA 0.199 4.554 4.340 0.023 0.000 0.282 38 L C 0.073 177.014 176.870 0.119 0.000 1.051 38 L CA -0.970 53.913 54.840 0.073 0.000 0.804 38 L CB 0.898 43.007 42.059 0.084 0.000 1.197 38 L HN 0.058 nan 8.230 nan 0.000 0.431 39 D N 2.159 122.609 120.400 0.083 0.000 2.447 39 D HA 0.189 4.843 4.640 0.023 0.000 0.265 39 D C 0.998 177.346 176.300 0.080 0.000 1.250 39 D CA -0.285 53.769 54.000 0.090 0.000 1.046 39 D CB 0.837 41.669 40.800 0.054 0.000 1.095 39 D HN 0.487 nan 8.370 nan 0.000 0.555 40 A N -0.413 122.444 122.820 0.061 0.000 2.125 40 A HA -0.170 4.164 4.320 0.023 0.000 0.219 40 A C 1.357 178.961 177.584 0.034 0.000 1.156 40 A CA 1.000 53.062 52.037 0.042 0.000 0.671 40 A CB -0.684 18.333 19.000 0.028 0.000 0.794 40 A HN 0.533 nan 8.150 nan 0.000 0.459 41 N N -1.277 117.443 118.700 0.033 0.000 2.236 41 N HA 0.191 4.945 4.740 0.023 0.000 0.196 41 N C 1.058 176.585 175.510 0.028 0.000 1.114 41 N CA 0.899 53.965 53.050 0.026 0.000 0.859 41 N CB 0.706 39.206 38.487 0.021 0.000 0.982 41 N HN 0.576 nan 8.380 nan 0.000 0.493 42 G N 1.032 109.854 108.800 0.037 0.000 2.159 42 G HA2 -0.287 3.687 3.960 0.023 0.000 0.256 42 G HA3 -0.287 3.687 3.960 0.023 0.000 0.256 42 G C 0.005 174.924 174.900 0.032 0.000 0.977 42 G CA 0.051 45.174 45.100 0.037 0.000 0.652 42 G HN 0.299 nan 8.290 nan 0.000 0.531 43 K N 0.586 121.003 120.400 0.029 0.000 2.130 43 K HA 0.473 4.808 4.320 0.023 0.000 0.268 43 K C 0.509 177.121 176.600 0.020 0.000 0.983 43 K CA -0.658 55.642 56.287 0.021 0.000 0.893 43 K CB 1.205 33.715 32.500 0.016 0.000 1.066 43 K HN 0.122 nan 8.250 nan 0.000 0.450 44 K N 1.328 121.736 120.400 0.012 0.000 2.326 44 K HA 0.153 4.487 4.320 0.023 0.000 0.275 44 K C -0.547 176.046 176.600 -0.011 0.000 1.018 44 K CA -0.266 56.023 56.287 0.003 0.000 0.962 44 K CB 0.866 33.367 32.500 0.002 0.000 0.953 44 K HN 0.200 nan 8.250 nan 0.000 0.475 45 V N 3.594 123.489 119.914 -0.032 0.000 2.417 45 V HA 0.108 4.242 4.120 0.023 0.000 0.291 45 V C -0.196 175.844 176.094 -0.090 0.000 1.024 45 V CA -0.960 61.309 62.300 -0.052 0.000 0.861 45 V CB 1.422 33.211 31.823 -0.057 0.000 0.985 45 V HN 0.593 nan 8.190 nan 0.000 0.436 46 K N 3.554 123.909 120.400 -0.075 0.000 2.436 46 K HA 0.439 4.773 4.320 0.023 0.000 0.282 46 K C 1.057 177.571 176.600 -0.144 0.000 1.044 46 K CA 1.286 57.522 56.287 -0.086 0.000 1.028 46 K CB -0.015 32.453 32.500 -0.053 0.000 0.919 46 K HN 1.056 nan 8.250 nan 0.000 0.474 47 G N 2.156 110.835 108.800 -0.202 0.000 2.194 47 G HA2 -0.042 3.932 3.960 0.023 0.000 0.236 47 G HA3 -0.042 3.932 3.960 0.023 0.000 0.236 47 G C 0.558 175.029 174.900 -0.716 0.000 0.987 47 G CA -0.087 44.822 45.100 -0.320 0.000 0.635 47 G HN 1.546 nan 8.290 nan 0.000 0.520 48 G N -1.747 106.675 108.800 -0.631 0.000 2.539 48 G HA2 0.480 4.454 3.960 0.023 0.000 0.686 48 G HA3 0.480 4.454 3.960 0.023 0.000 0.686 48 G C 0.538 175.185 174.900 -0.423 0.000 1.258 48 G CA 0.794 45.383 45.100 -0.851 0.000 0.846 48 G HN 1.815 nan 8.290 nan 0.000 0.647 49 A N 0.178 122.820 122.820 -0.297 0.000 1.997 49 A HA 0.674 5.008 4.320 0.023 0.000 0.212 49 A C 0.651 178.266 177.584 0.050 0.000 1.178 49 A CA 2.181 54.163 52.037 -0.090 0.000 0.698 49 A CB -0.011 19.009 19.000 0.035 0.000 0.842 49 A HN 2.174 nan 8.150 nan 0.000 0.458 50 Y N -4.286 116.050 120.300 0.061 0.000 2.609 50 Y HA 0.696 5.260 4.550 0.024 0.000 0.336 50 Y C -3.536 172.475 175.900 0.185 0.000 1.129 50 Y CA -3.662 54.494 58.100 0.092 0.000 1.040 50 Y CB 0.084 38.592 38.460 0.080 0.000 1.310 50 Y HN -0.182 nan 8.280 nan 0.000 0.460 51 P HA 0.371 nan 4.420 nan 0.000 0.272 51 P C -1.038 176.449 177.300 0.311 0.000 1.223 51 P CA -0.043 63.229 63.100 0.288 0.000 0.784 51 P CB 0.902 32.724 31.700 0.202 0.000 0.923 52 L N 1.467 122.813 121.223 0.205 0.000 2.388 52 L HA 0.537 4.892 4.340 0.023 0.000 0.264 52 L C -0.930 175.986 176.870 0.077 0.000 0.998 52 L CA -1.028 53.893 54.840 0.136 0.000 0.817 52 L CB 2.492 44.560 42.059 0.014 0.000 1.338 52 L HN 0.007 nan 8.230 nan 0.000 0.414 53 V N 4.213 124.169 119.914 0.070 0.000 2.385 53 V HA 0.394 4.528 4.120 0.023 0.000 0.277 53 V C -0.149 175.967 176.094 0.037 0.000 1.012 53 V CA -0.257 62.072 62.300 0.048 0.000 0.832 53 V CB 1.485 33.340 31.823 0.052 0.000 1.028 53 V HN 0.476 nan 8.190 nan 0.000 0.436 54 I N 3.519 124.102 120.570 0.022 0.000 2.315 54 I HA 0.330 4.514 4.170 0.023 0.000 0.291 54 I C 0.448 176.595 176.117 0.050 0.000 1.006 54 I CA 0.094 61.412 61.300 0.030 0.000 1.265 54 I CB 1.575 39.581 38.000 0.012 0.000 1.387 54 I HN 0.424 nan 8.210 nan 0.000 0.475 55 T N 6.115 120.702 114.554 0.055 0.000 2.753 55 T HA 0.189 4.553 4.350 0.023 0.000 0.297 55 T C -0.606 174.155 174.700 0.101 0.000 0.981 55 T CA -0.190 61.946 62.100 0.061 0.000 0.956 55 T CB 0.078 68.960 68.868 0.024 0.000 0.936 55 T HN 0.272 nan 8.240 nan 0.000 0.463 56 Y N 3.768 124.069 120.300 0.002 0.000 2.350 56 Y HA 0.378 4.942 4.550 0.024 0.000 0.340 56 Y C 1.296 177.205 175.900 0.015 0.000 1.006 56 Y CA -0.682 57.430 58.100 0.020 0.000 1.166 56 Y CB 0.852 39.339 38.460 0.046 0.000 1.168 56 Y HN 0.664 nan 8.280 nan 0.000 0.502 57 T N 1.477 115.722 114.554 -0.515 0.000 3.085 57 T HA 0.361 4.725 4.350 0.023 0.000 0.264 57 T C 0.818 175.146 174.700 -0.620 0.000 1.019 57 T CA 0.086 61.918 62.100 -0.446 0.000 0.910 57 T CB -0.381 68.358 68.868 -0.215 0.000 1.059 57 T HN 0.779 nan 8.240 nan 0.000 0.542 58 G N 1.352 109.418 108.800 -1.223 0.000 2.636 58 G HA2 0.377 4.351 3.960 0.023 0.000 0.246 58 G HA3 0.377 4.351 3.960 0.023 0.000 0.246 58 G C -0.561 174.130 174.900 -0.348 0.000 1.216 58 G CA -0.555 44.135 45.100 -0.683 0.000 0.854 58 G HN 0.437 nan 8.290 nan 0.000 0.572 59 N N -0.198 118.468 118.700 -0.057 0.000 2.500 59 N HA 0.123 4.877 4.740 0.023 0.000 0.291 59 N C -0.683 174.876 175.510 0.082 0.000 1.092 59 N CA -0.358 52.709 53.050 0.029 0.000 0.890 59 N CB 1.843 40.324 38.487 -0.011 0.000 1.466 59 N HN 0.552 nan 8.380 nan 0.000 0.507 60 E N 2.145 122.413 120.200 0.114 0.000 2.815 60 E HA 0.097 4.461 4.350 0.023 0.000 0.211 60 E C -0.256 176.384 176.600 0.066 0.000 1.004 60 E CA -0.392 56.067 56.400 0.099 0.000 1.173 60 E CB 0.599 30.380 29.700 0.136 0.000 1.163 60 E HN 0.482 nan 8.360 nan 0.000 0.449 61 D N 0.841 121.276 120.400 0.058 0.000 2.158 61 D HA -0.152 4.502 4.640 0.023 0.000 0.197 61 D C 1.729 178.048 176.300 0.031 0.000 0.995 61 D CA 1.223 55.254 54.000 0.052 0.000 0.846 61 D CB 0.046 40.872 40.800 0.043 0.000 0.941 61 D HN 0.039 nan 8.370 nan 0.000 0.456 62 S N 0.112 115.826 115.700 0.024 0.000 2.370 62 S HA -0.117 4.368 4.470 0.023 0.000 0.226 62 S C 2.175 176.778 174.600 0.006 0.000 1.033 62 S CA 0.627 58.834 58.200 0.012 0.000 1.011 62 S CB -0.230 62.977 63.200 0.013 0.000 0.852 62 S HN 0.264 nan 8.310 nan 0.000 0.457 63 L N 0.741 121.976 121.223 0.019 0.000 2.056 63 L HA -0.069 4.285 4.340 0.023 0.000 0.207 63 L C 2.234 179.102 176.870 -0.004 0.000 1.078 63 L CA 1.085 55.935 54.840 0.017 0.000 0.749 63 L CB -0.550 41.534 42.059 0.042 0.000 0.901 63 L HN 0.281 nan 8.230 nan 0.000 0.433 64 I N 0.064 120.633 120.570 -0.002 0.000 2.179 64 I HA -0.299 3.885 4.170 0.023 0.000 0.242 64 I C 2.171 178.209 176.117 -0.133 0.000 1.088 64 I CA 1.212 62.492 61.300 -0.033 0.000 1.357 64 I CB -0.411 37.620 38.000 0.052 0.000 1.051 64 I HN 0.353 nan 8.210 nan 0.000 0.409 65 N N 1.042 119.697 118.700 -0.075 0.000 2.244 65 N HA -0.100 4.654 4.740 0.023 0.000 0.183 65 N C 1.839 177.280 175.510 -0.116 0.000 1.016 65 N CA 1.487 54.478 53.050 -0.099 0.000 0.866 65 N CB -0.352 38.111 38.487 -0.040 0.000 0.980 65 N HN 0.364 nan 8.380 nan 0.000 0.430 66 A N 0.885 123.658 122.820 -0.079 0.000 1.897 66 A HA 0.141 4.475 4.320 0.023 0.000 0.215 66 A C 2.332 179.871 177.584 -0.075 0.000 1.181 66 A CA 1.607 53.609 52.037 -0.059 0.000 0.620 66 A CB -0.650 18.332 19.000 -0.029 0.000 0.821 66 A HN 0.289 nan 8.150 nan 0.000 0.443 67 A N -0.145 122.619 122.820 -0.093 0.000 1.930 67 A HA 0.242 4.576 4.320 0.023 0.000 0.217 67 A C 2.422 179.903 177.584 -0.172 0.000 1.175 67 A CA 1.732 53.737 52.037 -0.052 0.000 0.627 67 A CB -0.854 18.176 19.000 0.049 0.000 0.815 67 A HN 1.002 nan 8.150 nan 0.000 0.443 68 A N -0.289 122.212 122.820 -0.532 0.000 2.019 68 A HA 0.221 4.556 4.320 0.023 0.000 0.219 68 A C 2.261 179.724 177.584 -0.202 0.000 1.164 68 A CA 1.728 53.336 52.037 -0.714 0.000 0.644 68 A CB -0.646 17.851 19.000 -0.839 0.000 0.805 68 A HN 1.015 nan 8.150 nan 0.000 0.449 69 A N -1.284 121.458 122.820 -0.130 0.000 2.208 69 A HA 0.151 4.485 4.320 0.023 0.000 0.209 69 A C 0.908 178.483 177.584 -0.015 0.000 1.161 69 A CA 1.036 53.041 52.037 -0.053 0.000 0.782 69 A CB -0.210 18.761 19.000 -0.048 0.000 0.816 69 A HN 0.441 nan 8.150 nan 0.000 0.477 70 N N -0.299 118.403 118.700 0.003 0.000 2.700 70 N HA 0.146 4.900 4.740 0.023 0.000 0.242 70 N C 0.547 176.106 175.510 0.082 0.000 1.541 70 N CA -0.178 52.890 53.050 0.030 0.000 0.764 70 N CB -0.111 38.382 38.487 0.010 0.000 1.319 70 N HN 0.299 nan 8.380 nan 0.000 0.518 71 I N -2.349 118.310 120.570 0.148 0.000 2.335 71 I HA -0.151 4.033 4.170 0.023 0.000 0.251 71 I C 0.996 177.183 176.117 0.117 0.000 1.129 71 I CA 1.061 62.529 61.300 0.279 0.000 1.402 71 I CB -0.412 37.862 38.000 0.457 0.000 1.069 71 I HN 0.200 nan 8.210 nan 0.000 0.424 72 c N 2.172 120.842 118.600 0.116 0.000 2.522 72 c HA 0.202 4.786 4.570 0.023 0.000 0.271 72 c C 2.537 176.680 174.090 0.089 0.000 1.425 72 c CA 0.543 56.971 56.329 0.164 0.000 1.751 72 c CB -1.738 40.887 42.510 0.191 0.000 1.775 72 c HN 0.772 nan 8.230 nan 0.000 0.557 73 G N -0.721 108.073 108.800 -0.011 0.000 3.042 73 G HA2 -0.012 3.963 3.960 0.023 0.000 0.212 73 G HA3 -0.012 3.963 3.960 0.023 0.000 0.212 73 G C 1.613 176.402 174.900 -0.185 0.000 1.166 73 G CA 0.156 45.178 45.100 -0.131 0.000 0.767 73 G HN 0.417 nan 8.290 nan 0.000 0.546 74 Q N 0.354 120.092 119.800 -0.104 0.000 2.096 74 Q HA -0.046 4.309 4.340 0.023 0.000 0.197 74 Q C 2.404 178.352 176.000 -0.088 0.000 0.964 74 Q CA 0.967 56.737 55.803 -0.054 0.000 0.838 74 Q CB -0.538 28.247 28.738 0.078 0.000 0.906 74 Q HN 0.904 nan 8.270 nan 0.000 0.444 75 W N 1.551 122.750 121.300 -0.168 0.000 2.325 75 W HA -0.166 4.509 4.660 0.025 0.000 0.299 75 W C 1.444 177.928 176.519 -0.059 0.000 1.215 75 W CA 1.599 58.864 57.345 -0.132 0.000 1.244 75 W CB -1.125 28.232 29.460 -0.172 0.000 1.140 75 W HN 0.176 nan 8.180 nan 0.000 0.523 76 S N 0.358 115.586 115.700 -0.787 0.000 2.562 76 S HA 0.088 4.572 4.470 0.023 0.000 0.221 76 S C 0.800 175.218 174.600 -0.303 0.000 0.975 76 S CA -0.039 57.730 58.200 -0.717 0.000 0.918 76 S CB -0.225 62.241 63.200 -1.223 0.000 0.772 76 S HN 0.156 nan 8.310 nan 0.000 0.531 77 K N 1.694 121.971 120.400 -0.205 0.000 2.120 77 K HA 0.224 4.558 4.320 0.023 0.000 0.245 77 K C -0.707 175.883 176.600 -0.017 0.000 1.024 77 K CA -0.611 55.619 56.287 -0.095 0.000 0.906 77 K CB 0.166 32.632 32.500 -0.057 0.000 1.051 77 K HN 0.168 nan 8.250 nan 0.000 0.491 78 D N 2.974 123.378 120.400 0.006 0.000 2.424 78 D HA 0.062 4.716 4.640 0.023 0.000 0.244 78 D C -2.085 174.272 176.300 0.096 0.000 1.134 78 D CA -1.077 52.951 54.000 0.046 0.000 0.881 78 D CB 0.317 41.143 40.800 0.044 0.000 1.191 78 D HN 0.240 nan 8.370 nan 0.000 0.445 79 P HA 0.170 nan 4.420 nan 0.000 0.274 79 P C -0.365 177.108 177.300 0.289 0.000 1.231 79 P CA -0.382 62.865 63.100 0.245 0.000 0.790 79 P CB 1.182 33.043 31.700 0.268 0.000 0.951 80 R N 0.993 121.658 120.500 0.275 0.000 2.480 80 R HA 0.725 5.079 4.340 0.023 0.000 0.306 80 R C -0.101 176.134 176.300 -0.109 0.000 0.958 80 R CA -0.524 55.644 56.100 0.113 0.000 0.861 80 R CB 2.264 32.625 30.300 0.102 0.000 1.171 80 R HN 0.811 nan 8.270 nan 0.000 0.445 81 G N 0.889 109.377 108.800 -0.520 0.000 2.579 81 G HA2 0.313 4.288 3.960 0.023 0.000 0.292 81 G HA3 0.313 4.288 3.960 0.023 0.000 0.292 81 G C -1.640 172.727 174.900 -0.888 0.000 1.484 81 G CA -0.486 43.868 45.100 -1.243 0.000 0.813 81 G HN 0.269 nan 8.290 nan 0.000 0.515 82 V N 0.889 120.385 119.914 -0.697 0.000 2.407 82 V HA 0.465 4.599 4.120 0.023 0.000 0.278 82 V C 0.298 176.236 176.094 -0.259 0.000 1.037 82 V CA -0.496 61.566 62.300 -0.397 0.000 0.900 82 V CB 1.425 33.060 31.823 -0.313 0.000 0.983 82 V HN 0.798 nan 8.190 nan 0.000 0.459 83 E N 4.892 125.048 120.200 -0.073 0.000 2.174 83 E HA 0.466 4.831 4.350 0.023 0.000 0.282 83 E C -0.982 175.641 176.600 0.038 0.000 0.992 83 E CA -0.572 55.880 56.400 0.087 0.000 0.803 83 E CB 1.136 30.945 29.700 0.182 0.000 1.090 83 E HN 0.644 nan 8.360 nan 0.000 0.396 84 I N 5.510 126.117 120.570 0.062 0.000 2.412 84 I HA 0.227 4.411 4.170 0.023 0.000 0.279 84 I C -0.079 176.101 176.117 0.104 0.000 1.063 84 I CA -0.424 60.900 61.300 0.041 0.000 1.193 84 I CB 0.705 38.708 38.000 0.006 0.000 1.370 84 I HN 0.281 nan 8.210 nan 0.000 0.479 85 K N 5.969 126.438 120.400 0.115 0.000 2.206 85 K HA 0.290 4.625 4.320 0.023 0.000 0.264 85 K C 0.009 176.691 176.600 0.137 0.000 0.967 85 K CA -0.325 56.033 56.287 0.118 0.000 0.844 85 K CB 0.870 33.428 32.500 0.098 0.000 1.099 85 K HN 0.461 nan 8.250 nan 0.000 0.441 86 E N 2.067 122.334 120.200 0.112 0.000 2.199 86 E HA -0.267 4.097 4.350 0.023 0.000 0.208 86 E C -1.241 175.412 176.600 0.088 0.000 1.310 86 E CA 0.494 56.943 56.400 0.080 0.000 0.709 86 E CB -1.079 28.647 29.700 0.043 0.000 1.127 86 E HN 0.319 nan 8.360 nan 0.000 0.354 87 F N 0.872 120.826 119.950 0.007 0.000 2.434 87 F HA 0.229 4.770 4.527 0.023 0.000 0.355 87 F C 1.078 176.881 175.800 0.005 0.000 1.115 87 F CA -0.008 57.988 58.000 -0.006 0.000 1.010 87 F CB 1.189 40.181 39.000 -0.014 0.000 1.234 87 F HN -0.015 nan 8.300 nan 0.000 0.439 88 T N 0.426 114.891 114.554 -0.149 0.000 3.044 88 T HA 0.144 4.508 4.350 0.023 0.000 0.260 88 T C 1.467 176.144 174.700 -0.038 0.000 1.019 88 T CA -0.176 61.908 62.100 -0.027 0.000 0.921 88 T CB 0.013 68.856 68.868 -0.041 0.000 1.053 88 T HN 0.317 nan 8.240 nan 0.000 0.533 89 K N 1.751 122.053 120.400 -0.164 0.000 2.365 89 K HA 0.237 4.571 4.320 0.023 0.000 0.199 89 K C 1.125 177.812 176.600 0.146 0.000 1.045 89 K CA 0.814 57.080 56.287 -0.035 0.000 0.962 89 K CB -0.409 32.014 32.500 -0.128 0.000 0.759 89 K HN 0.738 nan 8.250 nan 0.000 0.469 90 G N 1.447 110.398 108.800 0.253 0.000 3.363 90 G HA2 -0.105 3.869 3.960 0.023 0.000 0.685 90 G HA3 -0.105 3.869 3.960 0.023 0.000 0.685 90 G C -1.106 173.937 174.900 0.238 0.000 1.199 90 G CA -0.509 44.719 45.100 0.212 0.000 0.946 90 G HN 0.173 nan 8.290 nan 0.000 0.558 91 I N 1.333 121.996 120.570 0.155 0.000 2.692 91 I HA 0.772 4.956 4.170 0.023 0.000 0.293 91 I C -0.662 175.479 176.117 0.039 0.000 1.200 91 I CA -0.659 60.670 61.300 0.048 0.000 1.036 91 I CB 2.219 40.144 38.000 -0.125 0.000 1.258 91 I HN 0.553 nan 8.210 nan 0.000 0.421 92 T N 7.983 122.552 114.554 0.025 0.000 2.812 92 T HA 0.571 4.935 4.350 0.023 0.000 0.282 92 T C -0.455 174.243 174.700 -0.004 0.000 0.990 92 T CA -0.273 61.840 62.100 0.022 0.000 0.960 92 T CB 1.194 70.087 68.868 0.041 0.000 0.948 92 T HN 0.324 nan 8.240 nan 0.000 0.438 93 I N 4.232 124.791 120.570 -0.019 0.000 2.354 93 I HA 0.513 4.697 4.170 0.023 0.000 0.286 93 I C -0.544 175.563 176.117 -0.017 0.000 1.007 93 I CA -0.709 60.580 61.300 -0.018 0.000 1.167 93 I CB 1.248 39.224 38.000 -0.041 0.000 1.320 93 I HN 0.494 nan 8.210 nan 0.000 0.458 94 I N 5.504 126.081 120.570 0.012 0.000 2.436 94 I HA 0.589 4.773 4.170 0.023 0.000 0.289 94 I C 0.326 176.479 176.117 0.061 0.000 1.010 94 I CA -0.329 60.975 61.300 0.007 0.000 1.098 94 I CB 1.532 39.525 38.000 -0.012 0.000 1.266 94 I HN 0.582 nan 8.210 nan 0.000 0.434 95 G N 5.423 114.264 108.800 0.068 0.000 2.444 95 G HA2 0.581 4.555 3.960 0.023 0.000 0.268 95 G HA3 0.581 4.555 3.960 0.023 0.000 0.268 95 G C -0.273 174.659 174.900 0.054 0.000 1.203 95 G CA -0.283 44.900 45.100 0.138 0.000 0.835 95 G HN 0.862 nan 8.290 nan 0.000 0.543 96 A N 2.099 124.936 122.820 0.028 0.000 2.304 96 A HA 0.488 4.822 4.320 0.023 0.000 0.271 96 A C 0.605 178.179 177.584 -0.017 0.000 1.091 96 A CA -0.728 51.299 52.037 -0.017 0.000 0.812 96 A CB 0.343 19.314 19.000 -0.048 0.000 1.056 96 A HN 0.652 nan 8.150 nan 0.000 0.489 97 N N 0.132 118.815 118.700 -0.028 0.000 2.454 97 N HA 0.325 5.079 4.740 0.023 0.000 0.260 97 N C 1.124 176.619 175.510 -0.026 0.000 1.218 97 N CA 1.639 54.673 53.050 -0.027 0.000 0.904 97 N CB 0.975 39.440 38.487 -0.037 0.000 1.065 97 N HN 1.243 nan 8.380 nan 0.000 0.462 98 G N 0.464 109.255 108.800 -0.014 0.000 2.213 98 G HA2 -0.294 3.680 3.960 0.023 0.000 0.236 98 G HA3 -0.294 3.680 3.960 0.023 0.000 0.236 98 G C 0.218 175.111 174.900 -0.011 0.000 0.991 98 G CA 0.373 45.464 45.100 -0.015 0.000 0.629 98 G HN 0.816 nan 8.290 nan 0.000 0.517 99 S N 0.019 115.714 115.700 -0.008 0.000 2.603 99 S HA 0.775 5.259 4.470 0.023 0.000 0.268 99 S C 0.157 174.819 174.600 0.103 0.000 1.317 99 S CA 0.788 58.988 58.200 -0.000 0.000 1.012 99 S CB 1.998 65.188 63.200 -0.017 0.000 0.926 99 S HN 2.076 nan 8.310 nan 0.000 0.539 100 S N -0.093 115.712 115.700 0.175 0.000 2.570 100 S HA 0.817 5.301 4.470 0.023 0.000 0.270 100 S C -1.001 173.699 174.600 0.167 0.000 1.149 100 S CA -0.615 57.677 58.200 0.152 0.000 0.837 100 S CB 1.171 64.437 63.200 0.111 0.000 1.124 100 S HN 1.809 nan 8.310 nan 0.000 0.465 101 A N 1.158 123.922 122.820 -0.094 0.000 2.449 101 A HA 0.737 5.071 4.320 0.023 0.000 0.302 101 A C -0.369 176.983 177.584 -0.387 0.000 1.048 101 A CA -0.766 51.007 52.037 -0.441 0.000 0.708 101 A CB 1.331 19.517 19.000 -1.357 0.000 1.274 101 A HN 0.945 nan 8.150 nan 0.000 0.410 102 N N 1.221 119.779 118.700 -0.237 0.000 2.401 102 N HA 0.324 5.078 4.740 0.023 0.000 0.264 102 N C -1.117 174.380 175.510 -0.021 0.000 1.238 102 N CA 0.029 53.019 53.050 -0.101 0.000 0.889 102 N CB 0.144 38.644 38.487 0.022 0.000 1.196 102 N HN 0.566 nan 8.380 nan 0.000 0.511 103 F N -1.842 118.034 119.950 -0.124 0.000 2.613 103 F HA 0.798 5.340 4.527 0.024 0.000 0.314 103 F C 0.166 175.812 175.800 -0.255 0.000 1.075 103 F CA -1.126 56.763 58.000 -0.184 0.000 0.945 103 F CB 0.491 39.352 39.000 -0.231 0.000 1.310 103 F HN -0.211 nan 8.300 nan 0.000 0.467 104 G N 1.207 109.923 108.800 -0.140 0.000 2.511 104 G HA2 0.635 4.609 3.960 0.023 0.000 0.316 104 G HA3 0.635 4.609 3.960 0.023 0.000 0.316 104 G C -1.353 173.267 174.900 -0.468 0.000 1.210 104 G CA -0.923 44.020 45.100 -0.262 0.000 0.969 104 G HN 0.590 nan 8.290 nan 0.000 0.492 105 I N 0.439 120.816 120.570 -0.321 0.000 2.382 105 I HA 0.300 4.484 4.170 0.023 0.000 0.286 105 I C -1.270 174.826 176.117 -0.037 0.000 1.002 105 I CA -1.014 60.145 61.300 -0.236 0.000 1.135 105 I CB 1.343 39.289 38.000 -0.089 0.000 1.288 105 I HN 0.398 nan 8.210 nan 0.000 0.448 106 W N 7.489 128.806 121.300 0.028 0.000 2.318 106 W HA 0.518 5.192 4.660 0.023 0.000 0.315 106 W C -0.230 176.304 176.519 0.025 0.000 1.033 106 W CA -1.181 56.179 57.345 0.026 0.000 1.275 106 W CB 0.910 30.387 29.460 0.028 0.000 1.250 106 W HN 0.252 nan 8.180 nan 0.000 0.421 107 I N 4.073 124.783 120.570 0.233 0.000 2.331 107 I HA 0.270 4.454 4.170 0.023 0.000 0.292 107 I C 0.104 176.303 176.117 0.137 0.000 0.998 107 I CA -0.528 60.862 61.300 0.151 0.000 1.267 107 I CB 1.178 39.249 38.000 0.118 0.000 1.386 107 I HN 0.031 nan 8.210 nan 0.000 0.476 108 K N 6.173 126.645 120.400 0.121 0.000 2.565 108 K HA 0.357 4.691 4.320 0.023 0.000 0.249 108 K C -0.518 176.134 176.600 0.086 0.000 0.958 108 K CA -0.800 55.545 56.287 0.096 0.000 0.806 108 K CB 1.019 33.576 32.500 0.096 0.000 1.194 108 K HN 0.406 nan 8.250 nan 0.000 0.434 109 K N 1.261 121.704 120.400 0.071 0.000 3.071 109 K HA -0.152 4.182 4.320 0.023 0.000 0.262 109 K C -0.732 175.911 176.600 0.072 0.000 0.977 109 K CA 1.124 57.447 56.287 0.061 0.000 0.721 109 K CB -1.534 30.996 32.500 0.049 0.000 1.293 109 K HN 0.661 nan 8.250 nan 0.000 0.475 110 S N -0.671 115.081 115.700 0.088 0.000 2.806 110 S HA 0.745 5.229 4.470 0.023 0.000 0.315 110 S C -0.455 174.203 174.600 0.096 0.000 1.127 110 S CA -0.315 57.950 58.200 0.108 0.000 0.918 110 S CB 2.096 65.384 63.200 0.146 0.000 1.240 110 S HN 0.409 nan 8.310 nan 0.000 0.552 111 S N -0.177 115.590 115.700 0.110 0.000 2.567 111 S HA 0.562 5.046 4.470 0.023 0.000 0.270 111 S C -1.998 172.673 174.600 0.119 0.000 1.152 111 S CA -0.864 57.395 58.200 0.099 0.000 0.835 111 S CB 1.138 64.382 63.200 0.074 0.000 1.115 111 S HN 0.675 nan 8.310 nan 0.000 0.459 112 D N 0.011 120.479 120.400 0.114 0.000 2.848 112 D HA -0.094 4.560 4.640 0.023 0.000 0.245 112 D C -0.916 175.469 176.300 0.142 0.000 1.122 112 D CA 0.789 54.865 54.000 0.126 0.000 0.769 112 D CB -1.144 39.726 40.800 0.117 0.000 1.025 112 D HN 0.577 nan 8.370 nan 0.000 0.423 113 V N 0.777 120.774 119.914 0.138 0.000 2.487 113 V HA 0.526 4.660 4.120 0.023 0.000 0.298 113 V C 0.510 176.683 176.094 0.132 0.000 1.028 113 V CA -0.785 61.585 62.300 0.117 0.000 0.860 113 V CB 2.508 34.388 31.823 0.095 0.000 0.991 113 V HN 0.046 nan 8.190 nan 0.000 0.427 114 V N 5.167 125.142 119.914 0.102 0.000 2.540 114 V HA 0.554 4.688 4.120 0.023 0.000 0.302 114 V C -0.479 175.603 176.094 -0.020 0.000 1.035 114 V CA -0.601 61.746 62.300 0.078 0.000 0.873 114 V CB 2.181 34.075 31.823 0.119 0.000 0.992 114 V HN 0.601 nan 8.190 nan 0.000 0.428 115 V N 5.415 125.280 119.914 -0.082 0.000 2.407 115 V HA 0.530 4.665 4.120 0.023 0.000 0.291 115 V C -0.348 175.650 176.094 -0.160 0.000 1.018 115 V CA -0.415 61.828 62.300 -0.095 0.000 0.842 115 V CB 1.483 33.264 31.823 -0.070 0.000 0.996 115 V HN 0.963 nan 8.190 nan 0.000 0.426 116 Q N 2.703 122.421 119.800 -0.137 0.000 2.451 116 Q HA 0.469 4.824 4.340 0.023 0.000 0.281 116 Q C 0.163 176.119 176.000 -0.074 0.000 1.099 116 Q CA -1.011 54.704 55.803 -0.147 0.000 0.806 116 Q CB 1.853 30.472 28.738 -0.199 0.000 1.419 116 Q HN 0.687 nan 8.270 nan 0.000 0.427 117 N N 0.521 119.195 118.700 -0.043 0.000 2.696 117 N HA -0.170 4.584 4.740 0.023 0.000 0.249 117 N C -1.233 174.282 175.510 0.008 0.000 1.090 117 N CA 0.806 53.849 53.050 -0.011 0.000 0.716 117 N CB -0.144 38.323 38.487 -0.033 0.000 1.020 117 N HN 0.438 nan 8.380 nan 0.000 0.548 118 M N 0.356 119.949 119.600 -0.011 0.000 2.238 118 M HA 0.254 4.748 4.480 0.023 0.000 0.350 118 M C 0.601 176.897 176.300 -0.008 0.000 1.138 118 M CA -0.314 54.972 55.300 -0.023 0.000 1.040 118 M CB 1.585 34.124 32.600 -0.102 0.000 1.639 118 M HN 0.142 nan 8.290 nan 0.000 0.451 119 R N 4.029 124.542 120.500 0.022 0.000 2.247 119 R HA 0.626 4.980 4.340 0.023 0.000 0.329 119 R C -1.422 174.906 176.300 0.047 0.000 1.014 119 R CA -0.186 55.969 56.100 0.093 0.000 0.907 119 R CB 0.363 30.744 30.300 0.134 0.000 1.146 119 R HN 0.706 nan 8.270 nan 0.000 0.499 120 I N 3.514 124.074 120.570 -0.018 0.000 2.406 120 I HA 0.565 4.749 4.170 0.023 0.000 0.290 120 I C 0.226 176.069 176.117 -0.456 0.000 0.999 120 I CA -0.736 60.427 61.300 -0.227 0.000 1.124 120 I CB 2.236 40.073 38.000 -0.272 0.000 1.289 120 I HN 0.746 nan 8.210 nan 0.000 0.441 121 G N 3.157 111.553 108.800 -0.672 0.000 2.720 121 G HA2 0.489 4.463 3.960 0.023 0.000 0.295 121 G HA3 0.489 4.463 3.960 0.023 0.000 0.295 121 G C -1.111 173.423 174.900 -0.610 0.000 1.437 121 G CA -0.564 43.782 45.100 -1.256 0.000 0.886 121 G HN 0.554 nan 8.290 nan 0.000 0.509 122 Y N -1.020 118.812 120.300 -0.780 0.000 3.168 122 Y HA -0.212 4.352 4.550 0.024 0.000 0.207 122 Y C 1.147 176.987 175.900 -0.101 0.000 1.280 122 Y CA 0.008 57.822 58.100 -0.477 0.000 1.235 122 Y CB -1.704 36.588 38.460 -0.279 0.000 1.370 122 Y HN 0.444 nan 8.280 nan 0.000 0.537 123 L N 3.005 124.230 121.223 0.003 0.000 2.456 123 L HA 0.144 4.498 4.340 0.023 0.000 0.272 123 L C -1.394 175.645 176.870 0.281 0.000 1.189 123 L CA -1.567 53.351 54.840 0.130 0.000 0.846 123 L CB 0.334 42.455 42.059 0.103 0.000 1.111 123 L HN 0.019 nan 8.230 nan 0.000 0.475 124 P HA 0.150 nan 4.420 nan 0.000 0.278 124 P C 0.292 177.696 177.300 0.173 0.000 1.266 124 P CA -0.076 63.128 63.100 0.173 0.000 0.807 124 P CB 1.037 32.803 31.700 0.111 0.000 1.094 125 G N -0.244 108.632 108.800 0.127 0.000 2.225 125 G HA2 -0.211 3.763 3.960 0.023 0.000 0.264 125 G HA3 -0.211 3.763 3.960 0.023 0.000 0.264 125 G C 1.014 176.005 174.900 0.151 0.000 1.060 125 G CA 0.119 45.298 45.100 0.132 0.000 0.833 125 G HN 0.775 nan 8.290 nan 0.000 0.498 126 G N -0.071 108.832 108.800 0.171 0.000 2.448 126 G HA2 0.199 4.173 3.960 0.023 0.000 0.219 126 G HA3 0.199 4.173 3.960 0.023 0.000 0.219 126 G C 1.780 176.745 174.900 0.109 0.000 1.127 126 G CA 1.940 47.126 45.100 0.144 0.000 0.766 126 G HN 1.644 nan 8.290 nan 0.000 0.552 127 A N -0.274 122.649 122.820 0.172 0.000 2.167 127 A HA 0.260 4.594 4.320 0.023 0.000 0.214 127 A C 1.656 179.291 177.584 0.085 0.000 1.151 127 A CA 0.691 52.814 52.037 0.144 0.000 0.735 127 A CB 0.055 19.249 19.000 0.324 0.000 0.802 127 A HN 0.322 nan 8.150 nan 0.000 0.467 128 K N -0.031 120.411 120.400 0.070 0.000 2.896 128 K HA 0.174 4.508 4.320 0.023 0.000 0.210 128 K C -0.808 175.766 176.600 -0.044 0.000 1.116 128 K CA -0.150 56.148 56.287 0.018 0.000 1.050 128 K CB 0.420 32.940 32.500 0.033 0.000 0.812 128 K HN 0.152 nan 8.250 nan 0.000 0.462 129 D N 1.074 121.443 120.400 -0.051 0.000 2.746 129 D HA -0.124 4.530 4.640 0.023 0.000 0.236 129 D C 0.188 176.400 176.300 -0.146 0.000 1.129 129 D CA 0.854 54.778 54.000 -0.126 0.000 0.691 129 D CB -0.909 39.754 40.800 -0.228 0.000 1.077 129 D HN 0.582 nan 8.370 nan 0.000 0.432 130 G N 1.313 110.134 108.800 0.035 0.000 3.316 130 G HA2 0.177 4.151 3.960 0.023 0.000 0.255 130 G HA3 0.177 4.151 3.960 0.023 0.000 0.255 130 G C 0.157 175.205 174.900 0.247 0.000 0.880 130 G CA -0.458 44.766 45.100 0.207 0.000 1.956 130 G HN 0.199 nan 8.290 nan 0.000 0.634 131 D N 1.041 121.564 120.400 0.206 0.000 2.399 131 D HA 0.087 4.741 4.640 0.023 0.000 0.241 131 D C 1.609 178.133 176.300 0.374 0.000 1.133 131 D CA -0.147 53.990 54.000 0.228 0.000 0.890 131 D CB 1.255 42.133 40.800 0.132 0.000 1.201 131 D HN 0.137 nan 8.370 nan 0.000 0.432 132 M N 0.644 120.345 119.600 0.168 0.000 2.156 132 M HA 0.066 4.560 4.480 0.023 0.000 0.264 132 M C 0.608 176.963 176.300 0.092 0.000 1.067 132 M CA 1.201 56.538 55.300 0.061 0.000 1.131 132 M CB 0.284 32.849 32.600 -0.058 0.000 1.368 132 M HN 0.244 nan 8.290 nan 0.000 0.416 133 I N -0.144 120.509 120.570 0.138 0.000 2.571 133 I HA 0.332 4.516 4.170 0.023 0.000 0.289 133 I C -0.664 175.571 176.117 0.197 0.000 1.115 133 I CA -0.618 60.774 61.300 0.153 0.000 1.045 133 I CB 2.592 40.632 38.000 0.067 0.000 1.238 133 I HN 0.076 nan 8.210 nan 0.000 0.424 134 R N 5.294 125.953 120.500 0.264 0.000 2.561 134 R HA 0.744 5.099 4.340 0.023 0.000 0.297 134 R C -1.897 174.496 176.300 0.154 0.000 0.969 134 R CA -0.506 55.701 56.100 0.179 0.000 0.879 134 R CB 2.171 32.545 30.300 0.123 0.000 1.178 134 R HN 0.397 nan 8.270 nan 0.000 0.445 135 V N 4.027 124.007 119.914 0.111 0.000 2.349 135 V HA 0.288 4.422 4.120 0.023 0.000 0.284 135 V C -0.920 175.223 176.094 0.080 0.000 1.014 135 V CA -0.675 61.685 62.300 0.100 0.000 0.826 135 V CB 1.337 33.217 31.823 0.094 0.000 1.009 135 V HN 0.693 nan 8.190 nan 0.000 0.431 136 D N 3.754 124.199 120.400 0.076 0.000 2.492 136 D HA 0.326 4.980 4.640 0.023 0.000 0.248 136 D C -0.039 176.295 176.300 0.056 0.000 1.101 136 D CA -0.185 53.849 54.000 0.056 0.000 0.840 136 D CB 1.401 42.227 40.800 0.043 0.000 1.209 136 D HN 0.570 nan 8.370 nan 0.000 0.524 137 D N 2.123 122.551 120.400 0.048 0.000 2.708 137 D HA -0.162 4.492 4.640 0.023 0.000 0.236 137 D C -0.916 175.416 176.300 0.053 0.000 1.146 137 D CA 0.852 54.879 54.000 0.044 0.000 0.662 137 D CB -1.074 39.749 40.800 0.038 0.000 1.059 137 D HN 0.161 nan 8.370 nan 0.000 0.428 138 S N 0.641 116.377 115.700 0.060 0.000 2.746 138 S HA 0.423 4.907 4.470 0.023 0.000 0.273 138 S C -2.346 172.295 174.600 0.068 0.000 1.172 138 S CA -0.960 57.281 58.200 0.069 0.000 1.116 138 S CB 3.157 66.406 63.200 0.082 0.000 1.057 138 S HN 0.011 nan 8.310 nan 0.000 0.483 139 P HA 0.369 nan 4.420 nan 0.000 0.278 139 P C -0.534 176.811 177.300 0.074 0.000 1.258 139 P CA -0.459 62.678 63.100 0.062 0.000 0.811 139 P CB 0.335 32.065 31.700 0.051 0.000 1.063 140 N N -1.373 117.373 118.700 0.076 0.000 2.727 140 N HA -0.094 4.660 4.740 0.023 0.000 0.251 140 N C -0.992 174.585 175.510 0.112 0.000 1.040 140 N CA 0.585 53.684 53.050 0.083 0.000 0.712 140 N CB -1.618 36.914 38.487 0.074 0.000 0.912 140 N HN 0.173 nan 8.380 nan 0.000 0.545 141 V N 0.505 120.493 119.914 0.124 0.000 2.513 141 V HA 0.542 4.676 4.120 0.023 0.000 0.299 141 V C -0.096 176.142 176.094 0.240 0.000 1.035 141 V CA -0.747 61.649 62.300 0.159 0.000 0.889 141 V CB 2.138 34.035 31.823 0.122 0.000 0.988 141 V HN 0.369 nan 8.190 nan 0.000 0.440 142 W N 5.227 126.540 121.300 0.022 0.000 2.424 142 W HA 0.678 5.351 4.660 0.023 0.000 0.318 142 W C -1.188 175.335 176.519 0.007 0.000 1.016 142 W CA -1.265 56.086 57.345 0.009 0.000 1.268 142 W CB 1.611 31.085 29.460 0.025 0.000 1.297 142 W HN 0.308 nan 8.180 nan 0.000 0.428 143 V N 6.756 126.698 119.914 0.046 0.000 2.294 143 V HA 0.227 4.361 4.120 0.023 0.000 0.272 143 V C -0.616 175.329 176.094 -0.249 0.000 1.027 143 V CA -0.260 61.976 62.300 -0.107 0.000 0.823 143 V CB 0.863 32.677 31.823 -0.016 0.000 1.030 143 V HN 0.475 nan 8.190 nan 0.000 0.457 144 D N 1.871 122.005 120.400 -0.444 0.000 2.738 144 D HA 0.515 5.169 4.640 0.023 0.000 0.237 144 D C -0.024 176.154 176.300 -0.204 0.000 1.123 144 D CA -0.528 53.204 54.000 -0.446 0.000 0.856 144 D CB 1.057 41.230 40.800 -1.045 0.000 1.552 144 D HN 0.666 nan 8.370 nan 0.000 0.480 145 H N 0.895 119.900 119.070 -0.109 0.000 2.626 145 H HA -0.174 4.397 4.556 0.024 0.000 0.317 145 H C -0.670 174.628 175.328 -0.051 0.000 1.140 145 H CA 0.846 56.863 56.048 -0.051 0.000 1.134 145 H CB -1.169 28.526 29.762 -0.112 0.000 1.486 145 H HN 0.286 nan 8.280 nan 0.000 0.417 146 N N 0.834 119.546 118.700 0.019 0.000 2.432 146 N HA 0.308 5.062 4.740 0.023 0.000 0.292 146 N C -0.222 175.317 175.510 0.048 0.000 1.193 146 N CA -0.751 52.307 53.050 0.015 0.000 0.878 146 N CB 1.943 40.408 38.487 -0.036 0.000 1.252 146 N HN 0.446 nan 8.380 nan 0.000 0.520 147 E N 1.455 121.691 120.200 0.060 0.000 2.182 147 E HA 0.352 4.716 4.350 0.023 0.000 0.258 147 E C -1.375 175.274 176.600 0.082 0.000 0.879 147 E CA -0.429 56.019 56.400 0.080 0.000 0.754 147 E CB 0.586 30.351 29.700 0.109 0.000 1.162 147 E HN 0.386 nan 8.360 nan 0.000 0.419 148 L N 6.422 127.632 121.223 -0.023 0.000 2.298 148 L HA 0.588 4.942 4.340 0.023 0.000 0.284 148 L C -0.736 176.014 176.870 -0.202 0.000 1.013 148 L CA -0.921 53.865 54.840 -0.089 0.000 0.824 148 L CB 0.299 42.289 42.059 -0.115 0.000 1.221 148 L HN 0.482 nan 8.230 nan 0.000 0.418 149 F N 1.748 121.348 119.950 -0.582 0.000 2.685 149 F HA 1.003 5.543 4.527 0.023 0.000 0.315 149 F C -0.379 174.899 175.800 -0.870 0.000 1.126 149 F CA -0.777 56.716 58.000 -0.845 0.000 0.950 149 F CB 1.429 39.648 39.000 -1.301 0.000 1.360 149 F HN 0.508 nan 8.300 nan 0.000 0.469 150 A N 0.503 122.738 122.820 -0.974 0.000 5.650 150 A HA 0.929 5.263 4.320 0.023 0.000 0.194 150 A C -1.826 175.132 177.584 -1.044 0.000 0.895 150 A CA -0.349 50.680 52.037 -1.680 0.000 0.804 150 A CB 0.088 18.116 19.000 -1.620 0.000 2.103 150 A HN 2.025 nan 8.150 nan 0.000 1.022 151 A N 0.279 122.695 122.820 -0.674 0.000 2.343 151 A HA 0.624 4.959 4.320 0.023 0.000 0.316 151 A C -0.702 176.930 177.584 0.081 0.000 1.104 151 A CA -0.460 51.545 52.037 -0.053 0.000 0.768 151 A CB 0.626 19.788 19.000 0.269 0.000 1.213 151 A HN 0.827 nan 8.150 nan 0.000 0.456 152 N N 1.903 120.656 118.700 0.088 0.000 2.895 152 N HA 0.239 4.993 4.740 0.023 0.000 0.277 152 N C -0.626 175.002 175.510 0.196 0.000 1.185 152 N CA 0.433 53.546 53.050 0.106 0.000 1.106 152 N CB -0.762 37.766 38.487 0.068 0.000 1.422 152 N HN 0.825 nan 8.380 nan 0.000 0.521 153 H N -0.519 118.621 119.070 0.116 0.000 3.064 153 H HA 0.453 5.023 4.556 0.023 0.000 0.352 153 H C -1.774 173.606 175.328 0.086 0.000 1.260 153 H CA -0.775 55.334 56.048 0.102 0.000 1.160 153 H CB 1.171 31.010 29.762 0.130 0.000 1.879 153 H HN 0.180 nan 8.280 nan 0.000 0.544 154 E N 3.024 122.818 120.200 -0.678 0.000 2.216 154 E HA 0.388 4.752 4.350 0.023 0.000 0.260 154 E C -1.052 175.204 176.600 -0.572 0.000 0.880 154 E CA -0.544 55.592 56.400 -0.440 0.000 0.765 154 E CB 0.834 30.369 29.700 -0.276 0.000 1.174 154 E HN 0.687 nan 8.360 nan 0.000 0.417 155 c N 3.468 121.930 118.600 -0.229 0.000 2.595 155 c HA 0.310 4.894 4.570 0.023 0.000 0.384 155 c C 0.190 174.202 174.090 -0.130 0.000 1.289 155 c CA -0.690 55.616 56.329 -0.038 0.000 2.372 155 c CB 0.132 42.693 42.510 0.085 0.000 2.593 155 c HN 0.692 nan 8.230 nan 0.000 0.639 156 D N 0.462 120.831 120.400 -0.053 0.000 2.339 156 D HA 0.358 5.012 4.640 0.023 0.000 0.245 156 D C 0.986 177.221 176.300 -0.109 0.000 1.115 156 D CA 1.040 54.993 54.000 -0.079 0.000 0.917 156 D CB 0.617 41.404 40.800 -0.023 0.000 1.192 156 D HN 1.021 nan 8.370 nan 0.000 0.428 157 G N 1.299 110.017 108.800 -0.136 0.000 2.225 157 G HA2 -0.257 3.717 3.960 0.023 0.000 0.267 157 G HA3 -0.257 3.717 3.960 0.023 0.000 0.267 157 G C 0.482 175.172 174.900 -0.350 0.000 1.024 157 G CA 0.913 45.921 45.100 -0.153 0.000 0.784 157 G HN 0.709 nan 8.290 nan 0.000 0.507 158 T N -1.778 112.446 114.554 -0.549 0.000 2.922 158 T HA 0.616 4.980 4.350 0.023 0.000 0.285 158 T C -2.339 171.992 174.700 -0.614 0.000 1.005 158 T CA -1.908 59.576 62.100 -1.027 0.000 1.061 158 T CB 2.302 70.537 68.868 -1.055 0.000 1.007 158 T HN 0.000 nan 8.240 nan 0.000 0.502 159 P HA 0.144 nan 4.420 nan 0.000 0.261 159 P C 0.086 177.250 177.300 -0.226 0.000 1.183 159 P CA 0.673 63.606 63.100 -0.279 0.000 0.761 159 P CB 0.040 31.635 31.700 -0.175 0.000 0.785 160 D N 1.688 121.988 120.400 -0.167 0.000 3.046 160 D HA -0.208 4.446 4.640 0.023 0.000 0.210 160 D C -0.166 176.039 176.300 -0.159 0.000 1.124 160 D CA 0.706 54.623 54.000 -0.138 0.000 0.986 160 D CB -1.852 38.880 40.800 -0.115 0.000 1.118 160 D HN 0.530 nan 8.370 nan 0.000 0.416 161 N N 0.072 118.649 118.700 -0.206 0.000 2.714 161 N HA -0.241 4.513 4.740 0.023 0.000 0.252 161 N C -0.027 175.369 175.510 -0.191 0.000 1.014 161 N CA 1.606 54.528 53.050 -0.214 0.000 0.735 161 N CB -0.655 37.733 38.487 -0.165 0.000 0.924 161 N HN 0.555 nan 8.380 nan 0.000 0.540 162 D N -2.028 118.252 120.400 -0.200 0.000 2.619 162 D HA 0.037 4.691 4.640 0.023 0.000 0.300 162 D C 0.564 176.783 176.300 -0.136 0.000 1.502 162 D CA 0.676 54.588 54.000 -0.148 0.000 0.865 162 D CB 0.259 40.988 40.800 -0.118 0.000 1.343 162 D HN 0.274 nan 8.370 nan 0.000 0.447 163 T N -3.169 111.262 114.554 -0.205 0.000 3.174 163 T HA 0.169 4.533 4.350 0.023 0.000 0.269 163 T C 1.498 176.099 174.700 -0.165 0.000 1.017 163 T CA -0.021 61.984 62.100 -0.158 0.000 0.899 163 T CB 0.342 69.120 68.868 -0.150 0.000 1.077 163 T HN -0.202 nan 8.240 nan 0.000 0.552 164 T N 1.924 116.340 114.554 -0.230 0.000 2.720 164 T HA 0.115 4.479 4.350 0.023 0.000 0.268 164 T C -0.232 174.163 174.700 -0.508 0.000 1.037 164 T CA 1.252 63.167 62.100 -0.309 0.000 1.144 164 T CB -0.276 68.446 68.868 -0.243 0.000 0.864 164 T HN 0.468 nan 8.240 nan 0.000 0.444 165 F N -0.414 119.565 119.950 0.048 0.000 2.619 165 F HA 0.491 5.031 4.527 0.022 0.000 0.308 165 F C 0.108 175.911 175.800 0.006 0.000 1.097 165 F CA -1.493 56.526 58.000 0.032 0.000 0.953 165 F CB 1.607 40.596 39.000 -0.018 0.000 1.287 165 F HN -0.279 nan 8.300 nan 0.000 0.446 166 E N 0.272 120.608 120.200 0.226 0.000 3.466 166 E HA 0.469 4.833 4.350 0.023 0.000 0.265 166 E C -0.412 176.241 176.600 0.088 0.000 1.291 166 E CA -0.172 56.298 56.400 0.116 0.000 1.226 166 E CB 0.927 30.681 29.700 0.090 0.000 1.404 166 E HN 0.560 nan 8.360 nan 0.000 0.697 167 S N -0.406 115.329 115.700 0.059 0.000 2.652 167 S HA 0.379 4.863 4.470 0.023 0.000 0.270 167 S C 0.780 175.400 174.600 0.034 0.000 1.243 167 S CA -0.073 58.154 58.200 0.045 0.000 0.999 167 S CB 1.502 64.732 63.200 0.050 0.000 0.973 167 S HN 0.577 nan 8.310 nan 0.000 0.544 168 A N 1.213 124.047 122.820 0.024 0.000 1.855 168 A HA 0.284 4.618 4.320 0.023 0.000 0.213 168 A C 0.480 178.095 177.584 0.050 0.000 1.195 168 A CA 0.734 52.774 52.037 0.006 0.000 0.610 168 A CB -0.071 18.928 19.000 -0.001 0.000 0.837 168 A HN 0.607 nan 8.150 nan 0.000 0.444 169 V N 1.754 121.723 119.914 0.091 0.000 2.538 169 V HA 0.253 4.387 4.120 0.023 0.000 0.265 169 V C -1.875 174.300 176.094 0.136 0.000 0.977 169 V CA -0.915 61.456 62.300 0.119 0.000 0.852 169 V CB 1.061 32.973 31.823 0.148 0.000 1.058 169 V HN 0.306 nan 8.190 nan 0.000 0.462 170 D N 3.763 124.229 120.400 0.110 0.000 2.264 170 D HA 0.604 5.259 4.640 0.023 0.000 0.250 170 D C -0.301 176.060 176.300 0.101 0.000 1.113 170 D CA 0.213 54.271 54.000 0.097 0.000 0.871 170 D CB 1.953 42.788 40.800 0.058 0.000 1.167 170 D HN 0.380 nan 8.370 nan 0.000 0.447 171 I N 2.865 123.502 120.570 0.111 0.000 2.436 171 I HA 0.363 4.547 4.170 0.023 0.000 0.289 171 I C 0.141 176.308 176.117 0.082 0.000 1.010 171 I CA -0.674 60.688 61.300 0.102 0.000 1.098 171 I CB 1.406 39.482 38.000 0.126 0.000 1.266 171 I HN 0.261 nan 8.210 nan 0.000 0.434 172 K N 3.981 124.419 120.400 0.064 0.000 2.533 172 K HA 0.869 5.203 4.320 0.023 0.000 0.284 172 K C 0.017 176.643 176.600 0.042 0.000 1.025 172 K CA -0.582 55.734 56.287 0.050 0.000 0.900 172 K CB 1.697 34.218 32.500 0.035 0.000 1.519 172 K HN 0.722 nan 8.250 nan 0.000 0.432 173 G N 0.288 109.108 108.800 0.034 0.000 2.601 173 G HA2 -0.196 3.778 3.960 0.023 0.000 0.252 173 G HA3 -0.196 3.778 3.960 0.023 0.000 0.252 173 G C 0.345 175.264 174.900 0.031 0.000 1.294 173 G CA 0.047 45.164 45.100 0.029 0.000 0.912 173 G HN 1.303 nan 8.290 nan 0.000 0.574 174 A N -0.305 122.533 122.820 0.029 0.000 2.604 174 A HA 0.540 4.874 4.320 0.023 0.000 0.248 174 A C 1.245 178.850 177.584 0.034 0.000 1.466 174 A CA 1.284 53.337 52.037 0.027 0.000 1.222 174 A CB -0.622 18.392 19.000 0.024 0.000 0.945 174 A HN 1.505 nan 8.150 nan 0.000 0.600 175 S N 1.702 117.426 115.700 0.040 0.000 4.120 175 S HA 0.036 4.520 4.470 0.023 0.000 0.196 175 S C 1.075 175.698 174.600 0.038 0.000 1.447 175 S CA -0.547 57.681 58.200 0.048 0.000 0.939 175 S CB -0.398 62.837 63.200 0.058 0.000 1.496 175 S HN 0.665 nan 8.310 nan 0.000 0.460 176 N N 2.242 120.959 118.700 0.029 0.000 2.137 176 N HA -0.102 4.652 4.740 0.023 0.000 0.190 176 N C 0.873 176.384 175.510 0.002 0.000 1.017 176 N CA 1.216 54.272 53.050 0.010 0.000 0.859 176 N CB -0.130 38.363 38.487 0.010 0.000 1.002 176 N HN 0.644 nan 8.380 nan 0.000 0.428 177 T N -1.747 112.828 114.554 0.036 0.000 2.949 177 T HA 0.665 5.029 4.350 0.023 0.000 0.300 177 T C -0.594 174.152 174.700 0.078 0.000 0.988 177 T CA -0.818 61.321 62.100 0.065 0.000 0.993 177 T CB 1.852 70.781 68.868 0.101 0.000 0.984 177 T HN -0.203 nan 8.240 nan 0.000 0.442 178 V N 2.367 122.329 119.914 0.080 0.000 2.888 178 V HA 0.736 4.870 4.120 0.023 0.000 0.309 178 V C -0.267 175.846 176.094 0.032 0.000 1.114 178 V CA -0.820 61.516 62.300 0.060 0.000 0.940 178 V CB 2.535 34.377 31.823 0.032 0.000 1.021 178 V HN 1.065 nan 8.190 nan 0.000 0.426 179 T N 2.781 117.370 114.554 0.057 0.000 2.812 179 T HA 0.611 4.975 4.350 0.023 0.000 0.282 179 T C -0.759 174.006 174.700 0.108 0.000 0.990 179 T CA -0.409 61.719 62.100 0.047 0.000 0.960 179 T CB 1.662 70.541 68.868 0.019 0.000 0.948 179 T HN 0.400 nan 8.240 nan 0.000 0.438 180 V N 4.132 123.991 119.914 -0.091 0.000 2.349 180 V HA 0.627 4.761 4.120 0.023 0.000 0.284 180 V C -0.131 175.871 176.094 -0.153 0.000 1.014 180 V CA -0.694 61.558 62.300 -0.080 0.000 0.826 180 V CB 0.991 32.750 31.823 -0.107 0.000 1.009 180 V HN 1.047 nan 8.190 nan 0.000 0.431 181 S N 2.776 118.374 115.700 -0.169 0.000 2.570 181 S HA 0.729 5.213 4.470 0.023 0.000 0.286 181 S C -0.457 173.998 174.600 -0.242 0.000 1.099 181 S CA -0.719 57.243 58.200 -0.396 0.000 0.913 181 S CB 1.193 64.015 63.200 -0.630 0.000 1.085 181 S HN 0.686 nan 8.310 nan 0.000 0.480 182 Y N -0.343 119.741 120.300 -0.360 0.000 3.721 182 Y HA -0.228 4.337 4.550 0.024 0.000 0.218 182 Y C 0.158 175.859 175.900 -0.332 0.000 1.188 182 Y CA 0.608 58.451 58.100 -0.429 0.000 1.607 182 Y CB -2.088 35.751 38.460 -1.034 0.000 1.496 182 Y HN 0.710 nan 8.280 nan 0.000 0.626 183 N N 0.104 118.716 118.700 -0.147 0.000 2.487 183 N HA 0.233 4.987 4.740 0.023 0.000 0.292 183 N C -0.887 174.617 175.510 -0.009 0.000 1.108 183 N CA -0.602 52.401 53.050 -0.077 0.000 0.956 183 N CB 1.113 39.531 38.487 -0.114 0.000 1.176 183 N HN 0.122 nan 8.380 nan 0.000 0.484 184 Y N 2.469 122.715 120.300 -0.091 0.000 2.491 184 Y HA 0.445 5.008 4.550 0.023 0.000 0.334 184 Y C -0.716 175.140 175.900 -0.073 0.000 0.969 184 Y CA -1.157 56.888 58.100 -0.091 0.000 1.241 184 Y CB -0.087 38.366 38.460 -0.011 0.000 1.105 184 Y HN 0.371 nan 8.280 nan 0.000 0.503 185 I N 7.935 128.397 120.570 -0.180 0.000 2.330 185 I HA 0.285 4.469 4.170 0.023 0.000 0.289 185 I C -0.927 175.059 176.117 -0.219 0.000 1.001 185 I CA -0.546 60.620 61.300 -0.224 0.000 1.193 185 I CB 0.701 38.610 38.000 -0.152 0.000 1.345 185 I HN 0.664 nan 8.210 nan 0.000 0.461 186 H N 2.598 121.429 119.070 -0.398 0.000 2.930 186 H HA 0.650 5.219 4.556 0.023 0.000 0.371 186 H C 0.239 175.448 175.328 -0.198 0.000 1.169 186 H CA -0.828 55.018 56.048 -0.337 0.000 1.157 186 H CB 1.701 31.118 29.762 -0.575 0.000 1.789 186 H HN 0.715 nan 8.280 nan 0.000 0.547 187 G N 0.934 109.709 108.800 -0.041 0.000 2.272 187 G HA2 -0.174 3.800 3.960 0.023 0.000 0.280 187 G HA3 -0.174 3.800 3.960 0.023 0.000 0.280 187 G C -0.662 174.138 174.900 -0.167 0.000 1.067 187 G CA 0.245 45.299 45.100 -0.077 0.000 0.902 187 G HN 0.670 nan 8.290 nan 0.000 0.500 188 V N 0.234 120.088 119.914 -0.100 0.000 2.487 188 V HA 0.425 4.559 4.120 0.023 0.000 0.298 188 V C 1.341 177.429 176.094 -0.011 0.000 1.028 188 V CA -0.081 62.162 62.300 -0.094 0.000 0.860 188 V CB 1.692 33.460 31.823 -0.092 0.000 0.991 188 V HN 0.393 nan 8.190 nan 0.000 0.427 189 K N 3.343 123.753 120.400 0.017 0.000 2.007 189 K HA 0.065 4.399 4.320 0.023 0.000 0.206 189 K C 0.366 176.980 176.600 0.024 0.000 1.047 189 K CA 1.124 57.430 56.287 0.032 0.000 0.937 189 K CB 0.204 32.732 32.500 0.047 0.000 0.718 189 K HN 0.520 nan 8.250 nan 0.000 0.438 190 K N 1.091 121.508 120.400 0.027 0.000 2.414 190 K HA 0.159 4.493 4.320 0.023 0.000 0.251 190 K C 0.519 177.139 176.600 0.034 0.000 1.037 190 K CA -0.447 55.856 56.287 0.028 0.000 0.980 190 K CB 2.118 34.634 32.500 0.025 0.000 1.280 190 K HN -0.128 nan 8.250 nan 0.000 0.451 191 V N 1.228 121.168 119.914 0.043 0.000 2.244 191 V HA -0.039 4.095 4.120 0.023 0.000 0.244 191 V C 0.983 177.128 176.094 0.085 0.000 1.042 191 V CA 1.464 63.807 62.300 0.071 0.000 1.006 191 V CB -0.231 31.659 31.823 0.111 0.000 0.641 191 V HN 0.922 nan 8.190 nan 0.000 0.446 192 G N -1.270 107.577 108.800 0.079 0.000 2.633 192 G HA2 0.489 4.464 3.960 0.023 0.000 0.299 192 G HA3 0.489 4.464 3.960 0.023 0.000 0.299 192 G C -1.484 173.474 174.900 0.096 0.000 1.501 192 G CA -0.799 44.362 45.100 0.102 0.000 0.887 192 G HN 0.129 nan 8.290 nan 0.000 0.561 193 L N 0.703 121.984 121.223 0.097 0.000 2.421 193 L HA 0.592 4.946 4.340 0.023 0.000 0.263 193 L C -0.237 176.712 176.870 0.132 0.000 1.122 193 L CA -0.606 54.291 54.840 0.094 0.000 0.804 193 L CB 1.573 43.675 42.059 0.071 0.000 1.150 193 L HN 0.564 nan 8.230 nan 0.000 0.457 194 D N 1.513 121.991 120.400 0.130 0.000 2.468 194 D HA 0.480 5.134 4.640 0.023 0.000 0.272 194 D C -0.450 175.917 176.300 0.111 0.000 1.221 194 D CA 0.037 54.130 54.000 0.154 0.000 0.860 194 D CB 0.667 41.593 40.800 0.210 0.000 1.190 194 D HN 0.718 nan 8.370 nan 0.000 0.509 195 G N 0.745 109.598 108.800 0.087 0.000 3.014 195 G HA2 0.034 4.008 3.960 0.023 0.000 0.683 195 G HA3 0.034 4.008 3.960 0.023 0.000 0.683 195 G C 0.656 175.589 174.900 0.054 0.000 1.271 195 G CA -0.102 45.037 45.100 0.065 0.000 0.843 195 G HN 0.500 nan 8.290 nan 0.000 0.612 196 S N -0.610 115.114 115.700 0.039 0.000 2.501 196 S HA 0.559 5.043 4.470 0.023 0.000 0.220 196 S C 1.242 175.855 174.600 0.023 0.000 0.997 196 S CA 1.407 59.623 58.200 0.027 0.000 0.919 196 S CB 0.098 63.307 63.200 0.015 0.000 0.778 196 S HN 2.370 nan 8.310 nan 0.000 0.523 197 S N -0.454 115.261 115.700 0.025 0.000 2.727 197 S HA 0.523 5.007 4.470 0.023 0.000 0.278 197 S C 0.443 175.058 174.600 0.025 0.000 1.186 197 S CA -0.179 58.033 58.200 0.021 0.000 0.836 197 S CB 0.738 63.944 63.200 0.012 0.000 1.186 197 S HN -0.028 nan 8.310 nan 0.000 0.499 198 S N 1.216 116.928 115.700 0.020 0.000 2.419 198 S HA -0.068 4.416 4.470 0.023 0.000 0.233 198 S C 1.832 176.439 174.600 0.012 0.000 1.016 198 S CA 1.584 59.794 58.200 0.017 0.000 0.974 198 S CB -0.631 62.575 63.200 0.010 0.000 0.786 198 S HN 0.877 nan 8.310 nan 0.000 0.492 199 S N 0.751 116.457 115.700 0.010 0.000 2.478 199 S HA 0.058 4.542 4.470 0.023 0.000 0.222 199 S C 0.696 175.303 174.600 0.012 0.000 1.008 199 S CA 0.157 58.362 58.200 0.007 0.000 0.928 199 S CB -0.237 62.966 63.200 0.004 0.000 0.781 199 S HN 0.319 nan 8.310 nan 0.000 0.518 200 D N 3.588 123.998 120.400 0.017 0.000 2.845 200 D HA 0.186 4.840 4.640 0.023 0.000 0.235 200 D C 0.073 176.390 176.300 0.028 0.000 1.158 200 D CA -0.028 53.984 54.000 0.021 0.000 0.990 200 D CB -0.311 40.503 40.800 0.024 0.000 1.094 200 D HN 0.473 nan 8.370 nan 0.000 0.486 201 T N -1.632 112.936 114.554 0.023 0.000 2.928 201 T HA 0.798 5.162 4.350 0.023 0.000 0.284 201 T C 0.704 175.417 174.700 0.022 0.000 1.008 201 T CA -0.072 62.045 62.100 0.027 0.000 1.057 201 T CB 2.031 70.911 68.868 0.020 0.000 1.018 201 T HN 0.331 nan 8.240 nan 0.000 0.493 202 G N 0.984 109.799 108.800 0.026 0.000 2.280 202 G HA2 0.341 4.315 3.960 0.023 0.000 0.277 202 G HA3 0.341 4.315 3.960 0.023 0.000 0.277 202 G C -1.055 173.853 174.900 0.012 0.000 1.288 202 G CA -0.520 44.586 45.100 0.011 0.000 1.075 202 G HN 1.055 nan 8.290 nan 0.000 0.480 203 R N -1.565 118.928 120.500 -0.013 0.000 1.375 203 R HA -0.138 4.216 4.340 0.023 0.000 0.445 203 R C -0.784 175.463 176.300 -0.088 0.000 1.333 203 R CA 0.824 56.907 56.100 -0.029 0.000 1.298 203 R CB -1.031 29.279 30.300 0.016 0.000 3.461 203 R HN 0.829 nan 8.270 nan 0.000 0.516 204 N N 1.322 119.907 118.700 -0.191 0.000 2.483 204 N HA 0.517 5.271 4.740 0.023 0.000 0.267 204 N C -0.845 174.503 175.510 -0.271 0.000 0.998 204 N CA -0.566 52.182 53.050 -0.503 0.000 0.918 204 N CB 1.317 39.157 38.487 -1.080 0.000 1.215 204 N HN 0.226 nan 8.380 nan 0.000 0.500 205 I N 1.077 121.668 120.570 0.034 0.000 2.646 205 I HA 0.405 4.589 4.170 0.023 0.000 0.299 205 I C -0.327 176.014 176.117 0.374 0.000 1.036 205 I CA -0.670 60.735 61.300 0.176 0.000 1.074 205 I CB 2.348 40.391 38.000 0.072 0.000 1.258 205 I HN 0.293 nan 8.210 nan 0.000 0.430 206 T N 4.117 118.776 114.554 0.175 0.000 2.812 206 T HA 0.493 4.858 4.350 0.023 0.000 0.282 206 T C -1.127 173.491 174.700 -0.137 0.000 0.990 206 T CA -0.446 61.752 62.100 0.165 0.000 0.960 206 T CB 0.588 69.522 68.868 0.110 0.000 0.948 206 T HN 0.181 nan 8.240 nan 0.000 0.438 207 Y N 3.588 123.953 120.300 0.109 0.000 2.356 207 Y HA 0.482 5.047 4.550 0.025 0.000 0.334 207 Y C 0.535 176.359 175.900 -0.127 0.000 0.958 207 Y CA -0.974 57.146 58.100 0.033 0.000 1.196 207 Y CB 0.663 39.205 38.460 0.136 0.000 1.137 207 Y HN 0.803 nan 8.280 nan 0.000 0.485 208 H N -1.644 117.269 119.070 -0.262 0.000 2.806 208 H HA 0.513 5.083 4.556 0.023 0.000 0.367 208 H C -0.635 174.395 175.328 -0.496 0.000 1.136 208 H CA -1.668 54.003 56.048 -0.628 0.000 1.178 208 H CB 0.910 29.901 29.762 -1.286 0.000 1.718 208 H HN 0.661 nan 8.280 nan 0.000 0.540 209 H N -0.561 118.219 119.070 -0.483 0.000 2.861 209 H HA -0.193 4.377 4.556 0.024 0.000 0.289 209 H C -0.611 174.375 175.328 -0.570 0.000 1.176 209 H CA 0.957 56.615 56.048 -0.650 0.000 1.146 209 H CB -1.491 27.463 29.762 -1.347 0.000 1.330 209 H HN 0.722 nan 8.280 nan 0.000 0.379 210 N N 0.550 119.038 118.700 -0.355 0.000 2.509 210 N HA 0.191 4.945 4.740 0.023 0.000 0.287 210 N C -0.554 174.765 175.510 -0.318 0.000 1.121 210 N CA -0.356 52.461 53.050 -0.388 0.000 0.977 210 N CB 1.188 39.339 38.487 -0.560 0.000 1.167 210 N HN 0.161 nan 8.380 nan 0.000 0.476 211 Y N 2.705 122.763 120.300 -0.403 0.000 2.388 211 Y HA 0.336 4.899 4.550 0.022 0.000 0.328 211 Y C -1.457 174.351 175.900 -0.152 0.000 0.963 211 Y CA -1.453 56.524 58.100 -0.206 0.000 1.240 211 Y CB -0.239 38.154 38.460 -0.112 0.000 1.118 211 Y HN 0.365 nan 8.280 nan 0.000 0.484 212 Y N 4.605 124.984 120.300 0.132 0.000 2.330 212 Y HA 0.422 4.987 4.550 0.025 0.000 0.336 212 Y C 0.096 176.009 175.900 0.022 0.000 1.036 212 Y CA -0.604 57.513 58.100 0.028 0.000 1.125 212 Y CB 1.475 39.980 38.460 0.075 0.000 1.194 212 Y HN 0.635 nan 8.280 nan 0.000 0.469 213 N N 2.286 121.037 118.700 0.085 0.000 2.478 213 N HA 0.240 4.994 4.740 0.023 0.000 0.291 213 N C -1.731 173.827 175.510 0.080 0.000 1.090 213 N CA -0.469 52.624 53.050 0.073 0.000 0.911 213 N CB 1.093 39.546 38.487 -0.057 0.000 1.546 213 N HN 0.600 nan 8.380 nan 0.000 0.500 214 D N 1.738 122.196 120.400 0.096 0.000 2.848 214 D HA -0.146 4.508 4.640 0.023 0.000 0.245 214 D C -1.258 175.081 176.300 0.066 0.000 1.122 214 D CA 1.240 55.286 54.000 0.077 0.000 0.769 214 D CB -0.967 39.877 40.800 0.072 0.000 1.025 214 D HN 0.403 nan 8.370 nan 0.000 0.423 215 V N -0.798 119.160 119.914 0.073 0.000 2.823 215 V HA 0.675 4.809 4.120 0.023 0.000 0.312 215 V C 1.028 177.144 176.094 0.037 0.000 1.072 215 V CA -0.417 61.918 62.300 0.059 0.000 0.937 215 V CB 1.994 33.875 31.823 0.097 0.000 1.013 215 V HN 0.120 nan 8.190 nan 0.000 0.430 216 N N 2.167 120.882 118.700 0.025 0.000 2.258 216 N HA 0.504 5.258 4.740 0.023 0.000 0.183 216 N C 0.345 175.856 175.510 0.002 0.000 1.029 216 N CA 1.223 54.280 53.050 0.013 0.000 0.857 216 N CB 0.390 38.884 38.487 0.012 0.000 1.008 216 N HN 1.248 nan 8.380 nan 0.000 0.433 217 A N -1.242 121.582 122.820 0.006 0.000 2.557 217 A HA 0.706 5.040 4.320 0.023 0.000 0.292 217 A C -1.151 176.432 177.584 -0.001 0.000 1.139 217 A CA -0.664 51.374 52.037 0.003 0.000 0.665 217 A CB 0.793 19.818 19.000 0.041 0.000 1.285 217 A HN 0.281 nan 8.150 nan 0.000 0.433 218 R N -0.745 119.752 120.500 -0.005 0.000 2.958 218 R HA -0.111 4.243 4.340 0.023 0.000 0.277 218 R C -0.922 175.339 176.300 -0.065 0.000 0.940 218 R CA 0.797 56.892 56.100 -0.009 0.000 0.664 218 R CB -2.159 28.158 30.300 0.028 0.000 1.551 218 R HN 0.532 nan 8.270 nan 0.000 0.455 219 L N 0.345 121.478 121.223 -0.149 0.000 3.141 219 L HA 0.362 4.716 4.340 0.023 0.000 0.263 219 L C -1.744 174.903 176.870 -0.371 0.000 1.312 219 L CA -1.398 53.273 54.840 -0.281 0.000 1.012 219 L CB 0.107 41.926 42.059 -0.401 0.000 1.408 219 L HN 0.172 nan 8.230 nan 0.000 0.559 220 P HA 0.215 nan 4.420 nan 0.000 0.292 220 P C -0.828 176.454 177.300 -0.029 0.000 1.304 220 P CA -0.776 62.240 63.100 -0.141 0.000 0.848 220 P CB 2.439 34.098 31.700 -0.069 0.000 1.260 221 L N 0.810 122.053 121.223 0.033 0.000 2.302 221 L HA 0.268 4.622 4.340 0.023 0.000 0.285 221 L C 0.368 177.293 176.870 0.091 0.000 1.090 221 L CA -0.387 54.495 54.840 0.069 0.000 0.866 221 L CB -0.187 41.923 42.059 0.086 0.000 1.244 221 L HN 0.368 nan 8.230 nan 0.000 0.435 222 Q N 5.534 125.395 119.800 0.101 0.000 2.243 222 Q HA 0.357 4.711 4.340 0.023 0.000 0.252 222 Q C -0.967 175.104 176.000 0.118 0.000 0.909 222 Q CA -0.610 55.269 55.803 0.127 0.000 0.922 222 Q CB 1.042 29.872 28.738 0.153 0.000 1.215 222 Q HN 0.633 nan 8.270 nan 0.000 0.427 223 R N 2.961 123.525 120.500 0.107 0.000 2.407 223 R HA 0.418 4.772 4.340 0.023 0.000 0.298 223 R C -0.175 176.170 176.300 0.075 0.000 1.166 223 R CA 0.263 56.415 56.100 0.085 0.000 1.006 223 R CB 1.354 31.696 30.300 0.070 0.000 1.145 223 R HN 1.050 nan 8.270 nan 0.000 0.538 224 G N 1.690 110.536 108.800 0.076 0.000 2.698 224 G HA2 -0.028 3.947 3.960 0.023 0.000 0.233 224 G HA3 -0.028 3.947 3.960 0.023 0.000 0.233 224 G C 0.357 175.299 174.900 0.071 0.000 1.352 224 G CA -0.351 44.785 45.100 0.060 0.000 0.879 224 G HN 1.030 nan 8.290 nan 0.000 0.567 225 G N -1.910 106.914 108.800 0.041 0.000 2.641 225 G HA2 0.153 4.127 3.960 0.023 0.000 0.254 225 G HA3 0.153 4.127 3.960 0.023 0.000 0.254 225 G C 0.010 174.948 174.900 0.062 0.000 1.315 225 G CA 0.379 45.495 45.100 0.026 0.000 0.907 225 G HN 1.697 nan 8.290 nan 0.000 0.572 226 L N -1.016 120.240 121.223 0.055 0.000 2.346 226 L HA 0.741 5.095 4.340 0.023 0.000 0.274 226 L C -0.086 176.993 176.870 0.349 0.000 1.007 226 L CA -1.173 53.786 54.840 0.199 0.000 0.818 226 L CB 2.166 44.243 42.059 0.030 0.000 1.284 226 L HN 0.497 nan 8.230 nan 0.000 0.424 227 V N 1.170 121.418 119.914 0.556 0.000 2.623 227 V HA 0.292 4.426 4.120 0.023 0.000 0.304 227 V C -0.904 175.523 176.094 0.554 0.000 1.054 227 V CA -0.479 62.144 62.300 0.539 0.000 0.882 227 V CB 1.975 34.062 31.823 0.439 0.000 1.002 227 V HN 0.724 nan 8.190 nan 0.000 0.424 228 H N 4.311 123.668 119.070 0.479 0.000 2.595 228 H HA 0.739 5.309 4.556 0.023 0.000 0.313 228 H C -0.351 175.172 175.328 0.324 0.000 1.023 228 H CA -0.557 55.648 56.048 0.262 0.000 1.218 228 H CB 1.359 31.314 29.762 0.321 0.000 1.403 228 H HN 0.782 nan 8.280 nan 0.000 0.477 229 A N 6.242 129.248 122.820 0.310 0.000 2.293 229 A HA 0.362 4.696 4.320 0.023 0.000 0.312 229 A C -1.555 176.130 177.584 0.169 0.000 1.309 229 A CA -0.637 51.538 52.037 0.230 0.000 0.839 229 A CB -0.176 19.000 19.000 0.294 0.000 1.155 229 A HN 0.743 nan 8.150 nan 0.000 0.501 230 Y N -0.123 120.098 120.300 -0.132 0.000 2.512 230 Y HA 0.587 5.151 4.550 0.023 0.000 0.348 230 Y C 0.168 175.948 175.900 -0.199 0.000 0.990 230 Y CA -1.202 56.818 58.100 -0.133 0.000 1.033 230 Y CB 1.012 39.347 38.460 -0.209 0.000 1.259 230 Y HN 0.770 nan 8.280 nan 0.000 0.461 231 N N 1.319 119.985 118.700 -0.055 0.000 2.714 231 N HA -0.264 4.491 4.740 0.023 0.000 0.250 231 N C -1.193 174.077 175.510 -0.400 0.000 1.117 231 N CA 0.588 53.456 53.050 -0.303 0.000 0.719 231 N CB -0.642 37.424 38.487 -0.700 0.000 1.081 231 N HN 0.701 nan 8.380 nan 0.000 0.557 232 N N 0.910 119.420 118.700 -0.317 0.000 2.508 232 N HA 0.372 5.126 4.740 0.023 0.000 0.285 232 N C -0.569 174.672 175.510 -0.448 0.000 1.144 232 N CA -0.340 52.448 53.050 -0.437 0.000 0.978 232 N CB 1.676 39.790 38.487 -0.623 0.000 1.180 232 N HN 0.077 nan 8.380 nan 0.000 0.484 233 L N 2.734 123.754 121.223 -0.337 0.000 2.295 233 L HA 0.373 4.727 4.340 0.023 0.000 0.281 233 L C -1.604 175.254 176.870 -0.020 0.000 1.018 233 L CA -0.647 54.110 54.840 -0.139 0.000 0.841 233 L CB -0.153 41.797 42.059 -0.181 0.000 1.218 233 L HN 0.348 nan 8.230 nan 0.000 0.424 234 Y N 3.404 123.757 120.300 0.088 0.000 2.434 234 Y HA 0.618 5.183 4.550 0.025 0.000 0.341 234 Y C 0.625 176.630 175.900 0.175 0.000 0.965 234 Y CA -0.548 57.611 58.100 0.098 0.000 1.205 234 Y CB 1.310 39.679 38.460 -0.152 0.000 1.121 234 Y HN 0.656 nan 8.280 nan 0.000 0.507 235 T N 0.117 114.885 114.554 0.358 0.000 2.893 235 T HA 0.393 4.757 4.350 0.023 0.000 0.293 235 T C -0.457 174.369 174.700 0.210 0.000 1.027 235 T CA -1.164 61.108 62.100 0.286 0.000 0.988 235 T CB 1.303 70.349 68.868 0.296 0.000 1.043 235 T HN 0.621 nan 8.240 nan 0.000 0.461 236 N N 1.112 119.905 118.700 0.154 0.000 2.681 236 N HA -0.125 4.629 4.740 0.023 0.000 0.259 236 N C -0.849 174.711 175.510 0.083 0.000 1.066 236 N CA 0.397 53.509 53.050 0.103 0.000 0.717 236 N CB -1.083 37.466 38.487 0.103 0.000 0.885 236 N HN 0.776 nan 8.380 nan 0.000 0.547 237 I N 0.946 121.549 120.570 0.055 0.000 2.304 237 I HA 0.085 4.269 4.170 0.023 0.000 0.291 237 I C 1.801 177.906 176.117 -0.019 0.000 1.018 237 I CA -0.275 61.035 61.300 0.017 0.000 1.260 237 I CB 1.247 39.239 38.000 -0.013 0.000 1.390 237 I HN 0.204 nan 8.210 nan 0.000 0.475 238 T N 0.547 115.096 114.554 -0.008 0.000 3.107 238 T HA 0.196 4.560 4.350 0.023 0.000 0.249 238 T C 1.111 175.793 174.700 -0.029 0.000 1.096 238 T CA 0.458 62.549 62.100 -0.016 0.000 1.012 238 T CB 0.439 69.311 68.868 0.007 0.000 0.977 238 T HN 0.714 nan 8.240 nan 0.000 0.527 239 G N 1.171 109.951 108.800 -0.034 0.000 2.561 239 G HA2 0.517 4.491 3.960 0.023 0.000 0.197 239 G HA3 0.517 4.491 3.960 0.023 0.000 0.197 239 G C 0.069 174.938 174.900 -0.051 0.000 1.250 239 G CA 0.308 45.394 45.100 -0.024 0.000 0.703 239 G HN 0.878 nan 8.290 nan 0.000 0.625 240 S N -1.602 114.061 115.700 -0.060 0.000 2.567 240 S HA 0.676 5.160 4.470 0.023 0.000 0.270 240 S C 0.149 174.676 174.600 -0.123 0.000 1.152 240 S CA 0.090 58.226 58.200 -0.106 0.000 0.835 240 S CB 1.309 64.465 63.200 -0.073 0.000 1.115 240 S HN 0.889 nan 8.310 nan 0.000 0.459 241 G N 0.249 108.941 108.800 -0.181 0.000 3.223 241 G HA2 0.504 4.478 3.960 0.023 0.000 0.198 241 G HA3 0.504 4.478 3.960 0.023 0.000 0.198 241 G C -0.649 174.130 174.900 -0.202 0.000 1.980 241 G CA -0.733 44.234 45.100 -0.222 0.000 0.828 241 G HN 0.628 nan 8.290 nan 0.000 0.680 242 L N 1.926 123.007 121.223 -0.237 0.000 2.433 242 L HA 0.275 4.629 4.340 0.023 0.000 0.275 242 L C -0.089 176.714 176.870 -0.112 0.000 1.128 242 L CA -0.236 54.503 54.840 -0.168 0.000 0.875 242 L CB 0.659 42.620 42.059 -0.162 0.000 1.171 242 L HN 0.271 nan 8.230 nan 0.000 0.463 243 N N 3.271 121.949 118.700 -0.037 0.000 2.609 243 N HA 0.194 4.948 4.740 0.023 0.000 0.234 243 N C -1.118 174.451 175.510 0.099 0.000 1.001 243 N CA -0.373 52.689 53.050 0.019 0.000 0.926 243 N CB 1.038 39.538 38.487 0.021 0.000 1.130 243 N HN 0.221 nan 8.380 nan 0.000 0.510 244 V N 4.962 124.984 119.914 0.180 0.000 2.372 244 V HA 0.372 4.506 4.120 0.023 0.000 0.261 244 V C 0.746 176.976 176.094 0.227 0.000 1.055 244 V CA -0.279 62.164 62.300 0.238 0.000 0.930 244 V CB -0.236 31.807 31.823 0.367 0.000 1.031 244 V HN 0.476 nan 8.190 nan 0.000 0.479 245 R N 2.730 123.330 120.500 0.167 0.000 2.960 245 R HA 0.570 4.924 4.340 0.023 0.000 0.249 245 R C -0.318 176.038 176.300 0.093 0.000 1.192 245 R CA -0.986 55.196 56.100 0.137 0.000 1.035 245 R CB 0.603 30.977 30.300 0.122 0.000 1.234 245 R HN 0.420 nan 8.270 nan 0.000 0.493 246 Q N 1.979 121.809 119.800 0.050 0.000 2.435 246 Q HA -0.288 4.066 4.340 0.023 0.000 0.312 246 Q C -0.838 175.176 176.000 0.023 0.000 1.333 246 Q CA 0.749 56.564 55.803 0.019 0.000 0.883 246 Q CB -1.782 26.972 28.738 0.027 0.000 1.170 246 Q HN 0.874 nan 8.270 nan 0.000 0.443 247 N N -2.773 115.942 118.700 0.024 0.000 2.725 247 N HA -0.185 4.569 4.740 0.023 0.000 0.249 247 N C 0.515 176.054 175.510 0.049 0.000 1.103 247 N CA 1.312 54.376 53.050 0.024 0.000 0.707 247 N CB -1.153 37.332 38.487 -0.003 0.000 1.043 247 N HN 0.610 nan 8.380 nan 0.000 0.553 248 G N -0.014 108.837 108.800 0.085 0.000 2.539 248 G HA2 0.368 4.342 3.960 0.023 0.000 0.258 248 G HA3 0.368 4.342 3.960 0.023 0.000 0.258 248 G C -0.042 174.949 174.900 0.151 0.000 1.202 248 G CA -0.227 44.943 45.100 0.116 0.000 0.851 248 G HN 0.219 nan 8.290 nan 0.000 0.556 249 Q N -0.577 119.340 119.800 0.195 0.000 2.333 249 Q HA 0.595 4.949 4.340 0.023 0.000 0.267 249 Q C -0.439 175.855 176.000 0.489 0.000 1.012 249 Q CA -0.636 55.342 55.803 0.292 0.000 0.824 249 Q CB 2.322 31.192 28.738 0.221 0.000 1.290 249 Q HN 0.687 nan 8.270 nan 0.000 0.449 250 A N 2.276 125.361 122.820 0.441 0.000 2.386 250 A HA 0.689 5.023 4.320 0.023 0.000 0.311 250 A C -1.683 175.913 177.584 0.020 0.000 1.068 250 A CA -0.594 51.628 52.037 0.309 0.000 0.743 250 A CB 1.205 20.369 19.000 0.273 0.000 1.258 250 A HN 0.556 nan 8.150 nan 0.000 0.429 251 L N 3.206 124.170 121.223 -0.431 0.000 2.318 251 L HA 0.635 4.989 4.340 0.023 0.000 0.277 251 L C -1.227 175.611 176.870 -0.054 0.000 1.008 251 L CA -0.188 54.338 54.840 -0.524 0.000 0.846 251 L CB 0.451 41.719 42.059 -1.319 0.000 1.220 251 L HN 0.537 nan 8.230 nan 0.000 0.423 252 I N 5.761 126.358 120.570 0.045 0.000 2.347 252 I HA 0.343 4.527 4.170 0.023 0.000 0.283 252 I C -0.299 175.937 176.117 0.200 0.000 1.058 252 I CA -0.282 61.109 61.300 0.153 0.000 1.202 252 I CB 0.680 38.743 38.000 0.105 0.000 1.386 252 I HN 0.659 nan 8.210 nan 0.000 0.475 253 E N 5.103 125.454 120.200 0.252 0.000 2.248 253 E HA 0.445 4.809 4.350 0.023 0.000 0.267 253 E C -0.567 176.187 176.600 0.255 0.000 0.877 253 E CA -0.906 55.643 56.400 0.249 0.000 0.759 253 E CB 1.290 31.130 29.700 0.234 0.000 1.182 253 E HN 0.412 nan 8.360 nan 0.000 0.418 254 N N 1.572 120.409 118.700 0.228 0.000 2.740 254 N HA -0.163 4.591 4.740 0.023 0.000 0.248 254 N C -1.336 174.272 175.510 0.163 0.000 1.062 254 N CA 0.853 54.018 53.050 0.191 0.000 0.704 254 N CB -1.407 37.182 38.487 0.171 0.000 0.968 254 N HN 0.617 nan 8.380 nan 0.000 0.547 255 N N -0.495 118.315 118.700 0.184 0.000 2.485 255 N HA 0.396 5.150 4.740 0.023 0.000 0.280 255 N C -0.616 174.942 175.510 0.079 0.000 1.205 255 N CA -0.284 52.810 53.050 0.073 0.000 0.959 255 N CB 1.180 39.680 38.487 0.022 0.000 1.206 255 N HN 0.230 nan 8.380 nan 0.000 0.545 256 W N 2.337 123.517 121.300 -0.201 0.000 2.362 256 W HA 0.427 5.102 4.660 0.025 0.000 0.316 256 W C -1.879 174.532 176.519 -0.181 0.000 1.024 256 W CA -0.617 56.635 57.345 -0.154 0.000 1.270 256 W CB 0.203 29.576 29.460 -0.146 0.000 1.273 256 W HN 0.362 nan 8.180 nan 0.000 0.424 257 F N 3.964 123.764 119.950 -0.250 0.000 2.421 257 F HA 0.431 4.973 4.527 0.025 0.000 0.337 257 F C 0.245 175.915 175.800 -0.218 0.000 1.105 257 F CA -0.499 57.445 58.000 -0.093 0.000 1.049 257 F CB 1.789 40.682 39.000 -0.178 0.000 1.139 257 F HN 0.284 nan 8.300 nan 0.000 0.479 258 E N 2.036 122.372 120.200 0.226 0.000 2.381 258 E HA 0.240 4.604 4.350 0.023 0.000 0.286 258 E C -1.287 175.423 176.600 0.183 0.000 0.960 258 E CA -0.828 55.709 56.400 0.228 0.000 0.793 258 E CB 1.131 31.090 29.700 0.432 0.000 1.225 258 E HN 0.599 nan 8.360 nan 0.000 0.420 259 K N 0.503 120.976 120.400 0.121 0.000 3.257 259 K HA -0.200 4.134 4.320 0.023 0.000 0.270 259 K C -1.197 175.415 176.600 0.019 0.000 0.984 259 K CA 0.833 57.158 56.287 0.064 0.000 0.739 259 K CB -1.477 31.079 32.500 0.095 0.000 1.351 259 K HN 0.400 nan 8.250 nan 0.000 0.463 260 A N 1.170 123.956 122.820 -0.057 0.000 2.355 260 A HA 0.739 5.073 4.320 0.023 0.000 0.317 260 A C -0.160 177.242 177.584 -0.304 0.000 1.094 260 A CA -0.786 51.175 52.037 -0.128 0.000 0.764 260 A CB 0.962 19.915 19.000 -0.078 0.000 1.230 260 A HN 0.308 nan 8.150 nan 0.000 0.448 261 I N 2.231 122.631 120.570 -0.284 0.000 2.336 261 I HA 0.225 4.410 4.170 0.023 0.000 0.292 261 I C -0.184 175.666 176.117 -0.444 0.000 0.991 261 I CA -0.606 60.472 61.300 -0.369 0.000 1.227 261 I CB 1.022 38.897 38.000 -0.209 0.000 1.366 261 I HN 0.733 nan 8.210 nan 0.000 0.466 262 N N 5.761 124.039 118.700 -0.704 0.000 2.705 262 N HA -0.143 4.611 4.740 0.023 0.000 0.255 262 N C -1.752 173.454 175.510 -0.508 0.000 1.008 262 N CA 0.265 52.965 53.050 -0.583 0.000 0.742 262 N CB -0.770 37.611 38.487 -0.177 0.000 0.906 262 N HN 0.514 nan 8.380 nan 0.000 0.541 263 P HA -0.126 nan 4.420 nan 0.000 0.218 263 P C 0.350 177.412 177.300 -0.397 0.000 1.148 263 P CA 1.162 63.974 63.100 -0.479 0.000 0.822 263 P CB 0.491 31.819 31.700 -0.620 0.000 0.784 264 V N -1.025 118.693 119.914 -0.326 0.000 2.569 264 V HA 0.503 4.637 4.120 0.023 0.000 0.301 264 V C -0.138 175.708 176.094 -0.414 0.000 1.044 264 V CA -0.292 61.699 62.300 -0.515 0.000 0.874 264 V CB 1.845 33.108 31.823 -0.933 0.000 1.002 264 V HN 0.076 nan 8.190 nan 0.000 0.424 265 T N 2.275 116.638 114.554 -0.318 0.000 2.711 265 T HA 0.636 5.000 4.350 0.023 0.000 0.302 265 T C -1.575 173.234 174.700 0.182 0.000 1.373 265 T CA -0.199 61.896 62.100 -0.009 0.000 1.000 265 T CB 2.118 71.014 68.868 0.047 0.000 1.483 265 T HN 0.725 nan 8.240 nan 0.000 0.499 266 S N 0.900 116.759 115.700 0.264 0.000 2.673 266 S HA 0.648 5.132 4.470 0.023 0.000 0.256 266 S C -0.758 173.972 174.600 0.218 0.000 1.141 266 S CA -0.725 57.645 58.200 0.284 0.000 1.109 266 S CB -0.061 63.382 63.200 0.405 0.000 1.101 266 S HN 0.888 nan 8.310 nan 0.000 0.471 267 R N 2.354 122.871 120.500 0.028 0.000 2.846 267 R HA 0.640 4.994 4.340 0.023 0.000 0.263 267 R C -0.699 175.527 176.300 -0.123 0.000 1.080 267 R CA -0.873 55.172 56.100 -0.092 0.000 0.961 267 R CB 0.157 30.182 30.300 -0.459 0.000 1.231 267 R HN 0.356 nan 8.270 nan 0.000 0.465 268 Y N -2.279 118.110 120.300 0.147 0.000 4.766 268 Y HA -0.258 4.305 4.550 0.021 0.000 0.289 268 Y C 0.420 176.368 175.900 0.081 0.000 0.965 268 Y CA 1.240 59.395 58.100 0.091 0.000 1.738 268 Y CB -2.009 36.486 38.460 0.059 0.000 1.062 268 Y HN 0.778 nan 8.280 nan 0.000 0.440 269 D N -1.016 119.515 120.400 0.218 0.000 2.394 269 D HA 0.361 5.015 4.640 0.023 0.000 0.226 269 D C 2.205 178.549 176.300 0.073 0.000 0.990 269 D CA 1.831 55.898 54.000 0.112 0.000 0.902 269 D CB -0.020 40.809 40.800 0.048 0.000 1.038 269 D HN 0.465 nan 8.370 nan 0.000 0.499 270 G N 1.510 110.380 108.800 0.117 0.000 2.176 270 G HA2 -0.255 3.720 3.960 0.023 0.000 0.253 270 G HA3 -0.255 3.720 3.960 0.023 0.000 0.253 270 G C 0.338 175.159 174.900 -0.133 0.000 0.979 270 G CA 0.846 46.012 45.100 0.110 0.000 0.641 270 G HN 0.539 nan 8.290 nan 0.000 0.530 271 K N -1.785 118.364 120.400 -0.417 0.000 2.672 271 K HA 0.501 4.835 4.320 0.023 0.000 0.295 271 K C -0.220 175.932 176.600 -0.747 0.000 1.042 271 K CA -0.417 55.433 56.287 -0.728 0.000 0.869 271 K CB 0.023 32.328 32.500 -0.325 0.000 1.541 271 K HN 0.264 nan 8.250 nan 0.000 0.396 272 N N 0.398 118.721 118.700 -0.629 0.000 2.696 272 N HA -0.159 4.595 4.740 0.023 0.000 0.256 272 N C -1.124 174.219 175.510 -0.278 0.000 1.031 272 N CA 0.962 53.806 53.050 -0.342 0.000 0.730 272 N CB -1.347 37.033 38.487 -0.179 0.000 0.894 272 N HN 0.399 nan 8.380 nan 0.000 0.544 273 F N 0.611 120.545 119.950 -0.027 0.000 2.563 273 F HA 0.326 4.869 4.527 0.026 0.000 0.363 273 F C 1.989 177.758 175.800 -0.052 0.000 1.123 273 F CA 0.122 58.101 58.000 -0.035 0.000 1.307 273 F CB 0.277 39.229 39.000 -0.080 0.000 1.115 273 F HN 0.121 nan 8.300 nan 0.000 0.592 274 G N 0.460 109.372 108.800 0.185 0.000 2.588 274 G HA2 0.566 4.540 3.960 0.023 0.000 0.281 274 G HA3 0.566 4.540 3.960 0.023 0.000 0.281 274 G C -0.577 174.297 174.900 -0.043 0.000 1.236 274 G CA -0.397 44.768 45.100 0.108 0.000 0.969 274 G HN 0.772 nan 8.290 nan 0.000 0.504 275 T N -2.830 111.701 114.554 -0.039 0.000 2.916 275 T HA 0.726 5.090 4.350 0.023 0.000 0.292 275 T C -1.257 173.467 174.700 0.039 0.000 1.064 275 T CA -0.852 61.094 62.100 -0.256 0.000 1.011 275 T CB 1.897 70.669 68.868 -0.161 0.000 1.152 275 T HN 1.076 nan 8.240 nan 0.000 0.510 276 W N -0.702 120.597 121.300 -0.002 0.000 3.217 276 W HA 0.701 5.375 4.660 0.022 0.000 0.323 276 W C -2.239 174.244 176.519 -0.060 0.000 1.216 276 W CA -1.414 55.913 57.345 -0.030 0.000 1.194 276 W CB 0.835 30.235 29.460 -0.099 0.000 1.397 276 W HN 0.495 nan 8.180 nan 0.000 0.537 277 V N 4.129 124.167 119.914 0.207 0.000 2.334 277 V HA 0.395 4.529 4.120 0.023 0.000 0.281 277 V C -0.074 176.058 176.094 0.064 0.000 1.016 277 V CA -0.808 61.553 62.300 0.103 0.000 0.832 277 V CB 0.759 32.625 31.823 0.073 0.000 0.999 277 V HN 0.567 nan 8.190 nan 0.000 0.439 278 L N 6.321 127.559 121.223 0.024 0.000 2.289 278 L HA 0.732 5.086 4.340 0.023 0.000 0.285 278 L C -0.084 176.819 176.870 0.055 0.000 1.049 278 L CA -0.366 54.447 54.840 -0.045 0.000 0.804 278 L CB 1.315 43.165 42.059 -0.348 0.000 1.195 278 L HN 0.731 nan 8.230 nan 0.000 0.428 279 K N 1.467 121.943 120.400 0.127 0.000 2.580 279 K HA 0.488 4.822 4.320 0.023 0.000 0.258 279 K C 0.105 176.812 176.600 0.179 0.000 0.936 279 K CA -0.231 56.144 56.287 0.147 0.000 0.852 279 K CB 1.607 34.168 32.500 0.102 0.000 1.329 279 K HN 0.617 nan 8.250 nan 0.000 0.430 280 G N 2.033 110.938 108.800 0.175 0.000 2.155 280 G HA2 -0.274 3.700 3.960 0.023 0.000 0.257 280 G HA3 -0.274 3.700 3.960 0.023 0.000 0.257 280 G C -0.379 174.633 174.900 0.186 0.000 0.983 280 G CA 0.348 45.544 45.100 0.161 0.000 0.676 280 G HN 0.723 nan 8.290 nan 0.000 0.528 281 N N 0.513 119.364 118.700 0.252 0.000 2.347 281 N HA 0.129 4.884 4.740 0.023 0.000 0.253 281 N C 1.599 177.158 175.510 0.082 0.000 1.274 281 N CA 0.145 53.351 53.050 0.260 0.000 0.941 281 N CB 0.161 38.958 38.487 0.517 0.000 1.200 281 N HN 0.391 nan 8.380 nan 0.000 0.514 282 N N 0.421 119.039 118.700 -0.135 0.000 2.381 282 N HA -0.076 4.678 4.740 0.023 0.000 0.182 282 N C 0.344 175.614 175.510 -0.401 0.000 1.025 282 N CA 0.806 53.564 53.050 -0.486 0.000 0.888 282 N CB 0.059 37.638 38.487 -1.514 0.000 0.965 282 N HN 0.459 nan 8.380 nan 0.000 0.438 283 I N 1.536 121.904 120.570 -0.336 0.000 2.325 283 I HA 0.087 4.271 4.170 0.023 0.000 0.291 283 I C 0.885 176.807 176.117 -0.325 0.000 1.019 283 I CA -0.261 60.764 61.300 -0.459 0.000 1.302 283 I CB 1.649 39.072 38.000 -0.962 0.000 1.401 283 I HN 0.133 nan 8.210 nan 0.000 0.485 284 T N 1.716 116.135 114.554 -0.225 0.000 2.958 284 T HA 0.241 4.605 4.350 0.023 0.000 0.256 284 T C 0.218 174.940 174.700 0.037 0.000 0.983 284 T CA -0.225 61.892 62.100 0.028 0.000 0.924 284 T CB 0.283 69.182 68.868 0.052 0.000 1.136 284 T HN 0.642 nan 8.240 nan 0.000 0.506 285 K N -0.092 120.184 120.400 -0.207 0.000 2.597 285 K HA 0.466 4.800 4.320 0.023 0.000 0.282 285 K C -3.058 173.204 176.600 -0.562 0.000 0.975 285 K CA -1.864 54.303 56.287 -0.201 0.000 0.867 285 K CB 1.144 33.573 32.500 -0.117 0.000 1.465 285 K HN -0.408 nan 8.250 nan 0.000 0.417 286 P HA -0.271 nan 4.420 nan 0.000 0.218 286 P C 1.067 177.905 177.300 -0.769 0.000 1.146 286 P CA 2.241 64.674 63.100 -1.113 0.000 0.820 286 P CB 0.018 31.462 31.700 -0.426 0.000 0.778 287 A N -0.292 122.281 122.820 -0.412 0.000 1.972 287 A HA -0.207 4.127 4.320 0.023 0.000 0.219 287 A C 1.865 179.310 177.584 -0.232 0.000 1.169 287 A CA 1.811 53.705 52.037 -0.239 0.000 0.635 287 A CB -1.105 17.799 19.000 -0.160 0.000 0.810 287 A HN 0.127 nan 8.150 nan 0.000 0.446 288 D N -0.834 119.382 120.400 -0.307 0.000 2.348 288 D HA -0.048 4.606 4.640 0.023 0.000 0.216 288 D C 1.290 177.572 176.300 -0.030 0.000 0.970 288 D CA 0.441 54.328 54.000 -0.188 0.000 0.889 288 D CB -0.299 40.438 40.800 -0.106 0.000 0.912 288 D HN 0.398 nan 8.370 nan 0.000 0.524 289 F N 1.983 121.874 119.950 -0.098 0.000 2.120 289 F HA -0.197 4.342 4.527 0.020 0.000 0.300 289 F C 2.726 178.485 175.800 -0.068 0.000 1.095 289 F CA 0.920 58.882 58.000 -0.063 0.000 1.249 289 F CB -1.359 37.666 39.000 0.042 0.000 0.995 289 F HN -0.010 nan 8.300 nan 0.000 0.480 290 S N -1.371 114.394 115.700 0.109 0.000 2.387 290 S HA -0.141 4.343 4.470 0.023 0.000 0.226 290 S C 1.951 176.508 174.600 -0.071 0.000 1.026 290 S CA 1.448 59.661 58.200 0.021 0.000 0.972 290 S CB -1.183 62.020 63.200 0.005 0.000 0.814 290 S HN 0.340 nan 8.310 nan 0.000 0.477 291 T N 1.031 115.466 114.554 -0.198 0.000 2.759 291 T HA -0.069 4.295 4.350 0.023 0.000 0.269 291 T C 0.600 175.005 174.700 -0.491 0.000 1.042 291 T CA 1.501 63.340 62.100 -0.435 0.000 1.140 291 T CB -0.438 67.979 68.868 -0.752 0.000 0.864 291 T HN 0.627 nan 8.240 nan 0.000 0.455 292 Y N 0.760 121.047 120.300 -0.021 0.000 2.607 292 Y HA 0.417 4.980 4.550 0.022 0.000 0.266 292 Y C 0.961 176.852 175.900 -0.014 0.000 1.178 292 Y CA -1.152 56.935 58.100 -0.021 0.000 1.226 292 Y CB -0.445 37.944 38.460 -0.118 0.000 1.144 292 Y HN -0.019 nan 8.280 nan 0.000 0.528 293 S N 1.178 116.926 115.700 0.080 0.000 3.608 293 S HA -0.138 4.346 4.470 0.023 0.000 0.382 293 S C -0.318 174.251 174.600 -0.051 0.000 0.945 293 S CA 0.187 58.402 58.200 0.025 0.000 1.256 293 S CB -1.628 61.597 63.200 0.041 0.000 0.913 293 S HN 0.230 nan 8.310 nan 0.000 0.518 294 I N 1.770 122.276 120.570 -0.107 0.000 2.336 294 I HA 0.435 4.619 4.170 0.023 0.000 0.292 294 I C 0.920 176.759 176.117 -0.464 0.000 0.991 294 I CA 0.094 61.168 61.300 -0.377 0.000 1.227 294 I CB 1.179 38.859 38.000 -0.534 0.000 1.366 294 I HN 0.172 nan 8.210 nan 0.000 0.466 295 T N 5.448 119.649 114.554 -0.588 0.000 2.912 295 T HA 0.607 4.971 4.350 0.023 0.000 0.288 295 T C -1.129 173.141 174.700 -0.717 0.000 1.030 295 T CA -0.367 61.467 62.100 -0.444 0.000 1.020 295 T CB 1.423 70.154 68.868 -0.230 0.000 1.056 295 T HN 0.400 nan 8.240 nan 0.000 0.480 296 W N 1.056 122.262 121.300 -0.156 0.000 2.936 296 W HA 0.594 5.258 4.660 0.006 0.000 0.338 296 W C 0.111 176.567 176.519 -0.105 0.000 1.121 296 W CA -0.722 56.535 57.345 -0.148 0.000 1.209 296 W CB 1.739 31.119 29.460 -0.133 0.000 1.420 296 W HN 0.771 nan 8.180 nan 0.000 0.516 297 T N -1.037 113.592 114.554 0.125 0.000 2.865 297 T HA 0.889 5.253 4.350 0.023 0.000 0.294 297 T C -0.478 174.142 174.700 -0.133 0.000 1.119 297 T CA -0.894 61.208 62.100 0.003 0.000 1.007 297 T CB 1.627 70.468 68.868 -0.045 0.000 1.225 297 T HN 0.639 nan 8.240 nan 0.000 0.515 298 A N 0.432 123.130 122.820 -0.202 0.000 2.248 298 A HA 0.802 5.136 4.320 0.023 0.000 0.316 298 A C -0.474 176.780 177.584 -0.551 0.000 1.101 298 A CA -0.514 51.196 52.037 -0.545 0.000 0.875 298 A CB 0.705 19.658 19.000 -0.079 0.000 1.207 298 A HN 0.995 nan 8.150 nan 0.000 0.504 299 D N -2.350 117.619 120.400 -0.718 0.000 2.490 299 D HA 0.443 5.097 4.640 0.023 0.000 0.232 299 D C 1.273 177.590 176.300 0.029 0.000 1.053 299 D CA 0.385 54.249 54.000 -0.227 0.000 0.914 299 D CB 1.624 42.317 40.800 -0.178 0.000 1.431 299 D HN 0.478 nan 8.370 nan 0.000 0.483 300 T N -0.796 113.809 114.554 0.084 0.000 2.915 300 T HA 0.009 4.373 4.350 0.023 0.000 0.269 300 T C 0.871 175.662 174.700 0.151 0.000 1.071 300 T CA 0.862 63.026 62.100 0.106 0.000 1.132 300 T CB -0.046 68.869 68.868 0.079 0.000 0.878 300 T HN 0.183 nan 8.240 nan 0.000 0.479 301 K N 1.538 122.055 120.400 0.195 0.000 2.123 301 K HA 0.471 4.805 4.320 0.023 0.000 0.248 301 K C -2.875 173.915 176.600 0.318 0.000 0.969 301 K CA -2.873 53.542 56.287 0.213 0.000 0.882 301 K CB 1.232 33.849 32.500 0.196 0.000 1.080 301 K HN -0.039 nan 8.250 nan 0.000 0.441 302 P HA -0.093 nan 4.420 nan 0.000 0.263 302 P C -1.479 176.058 177.300 0.394 0.000 1.175 302 P CA 0.677 63.929 63.100 0.254 0.000 0.761 302 P CB 0.093 31.958 31.700 0.275 0.000 0.794 303 Y N 0.326 120.657 120.300 0.052 0.000 2.689 303 Y HA 0.790 5.353 4.550 0.021 0.000 0.333 303 Y C -1.635 173.991 175.900 -0.456 0.000 1.190 303 Y CA -1.519 56.523 58.100 -0.097 0.000 1.063 303 Y CB 0.784 39.224 38.460 -0.033 0.000 1.294 303 Y HN 0.047 nan 8.280 nan 0.000 0.466 304 V N 1.948 121.682 119.914 -0.299 0.000 2.569 304 V HA 0.390 4.524 4.120 0.023 0.000 0.301 304 V C -1.043 175.136 176.094 0.142 0.000 1.044 304 V CA -0.936 61.181 62.300 -0.306 0.000 0.874 304 V CB 1.434 32.930 31.823 -0.545 0.000 1.002 304 V HN 0.903 nan 8.190 nan 0.000 0.424 305 N N 1.903 120.660 118.700 0.096 0.000 2.443 305 N HA 0.661 5.415 4.740 0.023 0.000 0.293 305 N C 0.255 175.692 175.510 -0.120 0.000 1.159 305 N CA -0.489 52.555 53.050 -0.009 0.000 0.904 305 N CB 1.999 40.345 38.487 -0.236 0.000 1.214 305 N HN 0.785 nan 8.380 nan 0.000 0.513 306 A N 0.883 123.500 122.820 -0.338 0.000 2.929 306 A HA 0.049 4.383 4.320 0.023 0.000 0.279 306 A C 0.406 177.806 177.584 -0.305 0.000 1.418 306 A CA -0.322 51.634 52.037 -0.135 0.000 1.035 306 A CB -0.679 18.080 19.000 -0.402 0.000 1.047 306 A HN 0.781 nan 8.150 nan 0.000 0.609 307 D N -0.840 119.088 120.400 -0.787 0.000 2.350 307 D HA -0.082 4.572 4.640 0.023 0.000 0.216 307 D C 1.172 177.531 176.300 0.100 0.000 0.968 307 D CA 1.429 55.036 54.000 -0.656 0.000 0.894 307 D CB -0.245 39.964 40.800 -0.984 0.000 0.909 307 D HN 0.243 nan 8.370 nan 0.000 0.520 308 S N -1.269 114.478 115.700 0.077 0.000 2.517 308 S HA 0.016 4.500 4.470 0.023 0.000 0.214 308 S C 0.273 175.017 174.600 0.241 0.000 0.991 308 S CA -0.422 57.842 58.200 0.107 0.000 0.906 308 S CB -0.510 62.708 63.200 0.029 0.000 0.789 308 S HN 0.439 nan 8.310 nan 0.000 0.513 309 W N 3.608 124.974 121.300 0.109 0.000 5.963 309 W HA -0.276 4.396 4.660 0.021 0.000 0.400 309 W C -0.479 176.102 176.519 0.104 0.000 1.530 309 W CA 1.132 58.559 57.345 0.137 0.000 1.004 309 W CB -1.796 27.728 29.460 0.107 0.000 2.706 309 W HN 0.344 nan 8.180 nan 0.000 1.495 310 T N -1.272 113.313 114.554 0.051 0.000 2.908 310 T HA 0.610 4.974 4.350 0.023 0.000 0.290 310 T C 0.285 174.994 174.700 0.015 0.000 1.034 310 T CA -0.538 61.574 62.100 0.020 0.000 1.010 310 T CB 1.870 70.751 68.868 0.021 0.000 1.068 310 T HN 0.030 nan 8.240 nan 0.000 0.481 311 S N 1.592 117.290 115.700 -0.003 0.000 2.533 311 S HA 0.281 4.765 4.470 0.023 0.000 0.282 311 S C 1.520 176.043 174.600 -0.128 0.000 1.304 311 S CA -0.156 58.038 58.200 -0.009 0.000 1.063 311 S CB 0.658 63.859 63.200 0.002 0.000 0.881 311 S HN 0.973 nan 8.310 nan 0.000 0.493 312 T N 0.014 114.370 114.554 -0.331 0.000 3.069 312 T HA 0.486 4.850 4.350 0.023 0.000 0.252 312 T C 0.742 175.266 174.700 -0.294 0.000 1.053 312 T CA 0.179 62.027 62.100 -0.419 0.000 0.964 312 T CB 0.141 68.529 68.868 -0.799 0.000 1.005 312 T HN 0.685 nan 8.240 nan 0.000 0.532 313 G N 0.791 109.481 108.800 -0.183 0.000 2.677 313 G HA2 0.563 4.537 3.960 0.023 0.000 0.283 313 G HA3 0.563 4.537 3.960 0.023 0.000 0.283 313 G C -0.882 174.012 174.900 -0.010 0.000 1.221 313 G CA -0.055 44.990 45.100 -0.092 0.000 0.851 313 G HN 0.587 nan 8.290 nan 0.000 0.504 314 T N -2.799 111.776 114.554 0.035 0.000 2.858 314 T HA 0.803 5.168 4.350 0.023 0.000 0.285 314 T C -1.540 173.275 174.700 0.193 0.000 1.052 314 T CA -0.796 61.355 62.100 0.084 0.000 1.009 314 T CB 2.407 71.298 68.868 0.037 0.000 1.241 314 T HN 1.051 nan 8.240 nan 0.000 0.542 315 F N 1.101 121.055 119.950 0.008 0.000 2.604 315 F HA 0.592 5.133 4.527 0.024 0.000 0.316 315 F C -2.603 173.200 175.800 0.005 0.000 1.136 315 F CA -1.713 56.298 58.000 0.018 0.000 0.989 315 F CB 1.340 40.355 39.000 0.026 0.000 1.258 315 F HN 0.569 nan 8.300 nan 0.000 0.451 316 P HA 0.186 nan 4.420 nan 0.000 0.271 316 P C -0.830 176.438 177.300 -0.054 0.000 1.244 316 P CA -0.320 62.660 63.100 -0.200 0.000 0.793 316 P CB 0.294 31.821 31.700 -0.288 0.000 0.984 317 T N -1.922 112.621 114.554 -0.018 0.000 2.853 317 T HA 0.163 4.527 4.350 0.023 0.000 0.298 317 T C 0.294 174.991 174.700 -0.005 0.000 0.978 317 T CA -0.790 61.316 62.100 0.010 0.000 1.152 317 T CB -0.320 68.546 68.868 -0.004 0.000 0.914 317 T HN 0.128 nan 8.240 nan 0.000 0.539 318 V N 4.416 124.311 119.914 -0.032 0.000 2.458 318 V HA 0.190 4.324 4.120 0.023 0.000 0.287 318 V C 1.810 177.746 176.094 -0.263 0.000 1.009 318 V CA 0.428 62.592 62.300 -0.226 0.000 1.091 318 V CB -0.996 30.553 31.823 -0.457 0.000 0.960 318 V HN 1.199 nan 8.190 nan 0.000 0.476 319 A N 5.979 128.686 122.820 -0.187 0.000 1.851 319 A HA -0.107 4.227 4.320 0.023 0.000 0.216 319 A C 0.986 178.553 177.584 -0.028 0.000 1.195 319 A CA 1.643 53.663 52.037 -0.029 0.000 0.622 319 A CB -0.607 18.492 19.000 0.164 0.000 0.831 319 A HN 0.916 nan 8.150 nan 0.000 0.444 320 Y N -0.937 119.363 120.300 0.000 0.000 2.258 320 Y HA 0.527 5.091 4.550 0.023 0.000 0.345 320 Y C 0.020 175.983 175.900 0.106 0.000 1.303 320 Y CA -1.512 56.603 58.100 0.024 0.000 1.537 320 Y CB -0.007 38.435 38.460 -0.031 0.000 1.383 320 Y HN 0.117 nan 8.280 nan 0.000 0.606 321 N N 0.858 119.736 118.700 0.297 0.000 2.479 321 N HA 0.299 5.054 4.740 0.023 0.000 0.285 321 N C -1.484 174.233 175.510 0.346 0.000 1.075 321 N CA -0.525 52.642 53.050 0.195 0.000 0.967 321 N CB 0.790 39.336 38.487 0.099 0.000 1.137 321 N HN 0.734 nan 8.380 nan 0.000 0.472 322 Y N -1.997 118.319 120.300 0.026 0.000 2.592 322 Y HA 0.581 5.145 4.550 0.023 0.000 0.334 322 Y C -1.269 174.583 175.900 -0.079 0.000 1.136 322 Y CA -1.464 56.635 58.100 -0.002 0.000 1.042 322 Y CB 0.672 39.096 38.460 -0.060 0.000 1.325 322 Y HN 0.351 nan 8.280 nan 0.000 0.457 323 S N 2.722 118.359 115.700 -0.105 0.000 2.652 323 S HA 0.571 5.055 4.470 0.023 0.000 0.252 323 S C -3.099 171.523 174.600 0.037 0.000 1.219 323 S CA -1.128 56.984 58.200 -0.147 0.000 1.151 323 S CB 1.026 64.194 63.200 -0.053 0.000 1.080 323 S HN 0.675 nan 8.310 nan 0.000 0.481 324 P HA 0.369 nan 4.420 nan 0.000 0.278 324 P C 0.403 177.771 177.300 0.113 0.000 1.238 324 P CA -0.431 62.764 63.100 0.160 0.000 0.794 324 P CB 1.215 33.002 31.700 0.147 0.000 0.955 325 V N 0.081 120.081 119.914 0.143 0.000 3.369 325 V HA 0.535 4.669 4.120 0.023 0.000 0.309 325 V C 0.627 176.772 176.094 0.085 0.000 1.069 325 V CA -0.718 61.638 62.300 0.094 0.000 1.042 325 V CB 0.450 32.325 31.823 0.087 0.000 1.192 325 V HN 0.744 nan 8.190 nan 0.000 0.447 326 S N 0.630 116.375 115.700 0.074 0.000 2.585 326 S HA 0.486 4.970 4.470 0.023 0.000 0.273 326 S C 1.289 175.959 174.600 0.116 0.000 1.339 326 S CA -0.005 58.251 58.200 0.094 0.000 1.028 326 S CB 0.982 64.235 63.200 0.088 0.000 0.906 326 S HN 1.798 nan 8.310 nan 0.000 0.528 327 A N 1.219 124.139 122.820 0.167 0.000 1.978 327 A HA -0.148 4.186 4.320 0.023 0.000 0.220 327 A C 2.229 180.029 177.584 0.359 0.000 1.170 327 A CA 1.982 54.175 52.037 0.261 0.000 0.636 327 A CB -1.131 18.032 19.000 0.272 0.000 0.810 327 A HN 0.916 nan 8.150 nan 0.000 0.448 328 Q N -0.622 119.353 119.800 0.291 0.000 2.119 328 Q HA -0.144 4.210 4.340 0.023 0.000 0.201 328 Q C 2.029 178.004 176.000 -0.042 0.000 0.972 328 Q CA 1.949 57.851 55.803 0.166 0.000 0.847 328 Q CB -0.998 27.847 28.738 0.180 0.000 0.903 328 Q HN 0.622 nan 8.270 nan 0.000 0.433 329 c N -0.697 117.906 118.600 0.004 0.000 2.432 329 c HA -0.008 4.576 4.570 0.023 0.000 0.280 329 c C 2.568 176.608 174.090 -0.083 0.000 1.353 329 c CA 0.947 57.254 56.329 -0.036 0.000 1.766 329 c CB -1.194 41.315 42.510 -0.002 0.000 1.924 329 c HN 0.587 nan 8.230 nan 0.000 0.509 330 V N 0.716 120.587 119.914 -0.072 0.000 2.379 330 V HA -0.050 4.084 4.120 0.023 0.000 0.245 330 V C 2.516 178.451 176.094 -0.264 0.000 1.044 330 V CA 2.619 64.844 62.300 -0.124 0.000 1.036 330 V CB -0.969 30.799 31.823 -0.091 0.000 0.664 330 V HN 0.479 nan 8.190 nan 0.000 0.453 331 K N 0.941 121.097 120.400 -0.406 0.000 2.097 331 K HA -0.167 4.167 4.320 0.023 0.000 0.206 331 K C 1.710 177.991 176.600 -0.531 0.000 1.049 331 K CA 2.321 58.142 56.287 -0.776 0.000 0.933 331 K CB -0.658 30.840 32.500 -1.670 0.000 0.717 331 K HN 0.653 nan 8.250 nan 0.000 0.442 332 D N -0.379 119.808 120.400 -0.355 0.000 2.144 332 D HA -0.044 4.610 4.640 0.023 0.000 0.207 332 D C 1.600 177.808 176.300 -0.153 0.000 0.970 332 D CA 1.035 54.898 54.000 -0.227 0.000 0.853 332 D CB 0.055 40.768 40.800 -0.145 0.000 1.007 332 D HN 0.039 nan 8.370 nan 0.000 0.469 333 K N 0.208 120.545 120.400 -0.106 0.000 2.276 333 K HA 0.127 4.461 4.320 0.023 0.000 0.198 333 K C 1.769 178.414 176.600 0.074 0.000 1.052 333 K CA -0.148 56.147 56.287 0.012 0.000 0.984 333 K CB -0.487 32.033 32.500 0.034 0.000 0.836 333 K HN -0.073 nan 8.250 nan 0.000 0.490 334 L N 1.775 122.962 121.223 -0.059 0.000 2.064 334 L HA -0.171 4.183 4.340 0.023 0.000 0.216 334 L C -1.258 175.576 176.870 -0.060 0.000 1.077 334 L CA 2.084 56.902 54.840 -0.037 0.000 0.766 334 L CB -1.108 40.845 42.059 -0.178 0.000 0.890 334 L HN 0.117 nan 8.230 nan 0.000 0.435 335 P HA -0.118 nan 4.420 nan 0.000 0.220 335 P C 1.299 178.527 177.300 -0.120 0.000 1.144 335 P CA 1.712 64.619 63.100 -0.321 0.000 0.800 335 P CB -0.298 31.162 31.700 -0.401 0.000 0.772 336 G N -3.221 105.562 108.800 -0.030 0.000 2.880 336 G HA2 -0.121 3.853 3.960 0.023 0.000 0.209 336 G HA3 -0.121 3.853 3.960 0.023 0.000 0.209 336 G C 0.667 175.439 174.900 -0.215 0.000 1.157 336 G CA 0.232 45.260 45.100 -0.120 0.000 0.779 336 G HN 0.251 nan 8.290 nan 0.000 0.539 337 Y N 0.197 120.526 120.300 0.047 0.000 2.535 337 Y HA 0.516 5.080 4.550 0.023 0.000 0.264 337 Y C 1.701 177.768 175.900 0.278 0.000 1.087 337 Y CA -0.578 57.619 58.100 0.161 0.000 1.285 337 Y CB 0.349 38.956 38.460 0.247 0.000 1.200 337 Y HN 0.167 nan 8.280 nan 0.000 0.514 338 A N 0.745 123.764 122.820 0.331 0.000 2.363 338 A HA 0.620 4.954 4.320 0.023 0.000 0.270 338 A C 0.883 178.578 177.584 0.186 0.000 1.121 338 A CA 0.586 52.763 52.037 0.233 0.000 0.800 338 A CB -0.458 18.636 19.000 0.158 0.000 1.052 338 A HN 0.616 nan 8.150 nan 0.000 0.493 339 G N -0.462 108.461 108.800 0.205 0.000 2.466 339 G HA2 0.316 4.290 3.960 0.023 0.000 0.316 339 G HA3 0.316 4.290 3.960 0.023 0.000 0.316 339 G C -0.099 174.915 174.900 0.190 0.000 1.270 339 G CA -0.028 45.196 45.100 0.206 0.000 0.982 339 G HN 2.268 nan 8.290 nan 0.000 0.506 340 V N -1.726 118.261 119.914 0.121 0.000 2.863 340 V HA 0.814 4.948 4.120 0.023 0.000 0.307 340 V C 1.705 177.809 176.094 0.017 0.000 1.061 340 V CA 0.812 63.149 62.300 0.062 0.000 1.024 340 V CB 0.838 32.691 31.823 0.051 0.000 1.049 340 V HN 3.060 nan 8.190 nan 0.000 0.471 341 G N 2.270 111.055 108.800 -0.025 0.000 2.153 341 G HA2 -0.219 3.755 3.960 0.023 0.000 0.252 341 G HA3 -0.219 3.755 3.960 0.023 0.000 0.252 341 G C 0.436 175.285 174.900 -0.085 0.000 0.994 341 G CA 0.463 45.532 45.100 -0.052 0.000 0.698 341 G HN 0.806 nan 8.290 nan 0.000 0.521 342 K N 0.164 120.500 120.400 -0.107 0.000 2.397 342 K HA 0.200 4.534 4.320 0.023 0.000 0.202 342 K C 1.073 177.532 176.600 -0.234 0.000 1.022 342 K CA -0.118 56.074 56.287 -0.158 0.000 1.141 342 K CB -0.082 32.363 32.500 -0.092 0.000 0.857 342 K HN 0.454 nan 8.250 nan 0.000 0.514 343 N N 1.107 119.678 118.700 -0.216 0.000 2.708 343 N HA -0.204 4.550 4.740 0.023 0.000 0.249 343 N C -0.561 174.750 175.510 -0.332 0.000 1.097 343 N CA 0.825 53.743 53.050 -0.220 0.000 0.710 343 N CB -1.418 36.976 38.487 -0.155 0.000 1.032 343 N HN 0.312 nan 8.380 nan 0.000 0.551 344 L N -4.744 116.115 121.223 -0.606 0.000 3.865 344 L HA -0.302 4.052 4.340 0.023 0.000 0.408 344 L C 0.578 177.005 176.870 -0.737 0.000 1.209 344 L CA 0.543 54.738 54.840 -1.076 0.000 0.940 344 L CB -2.533 39.210 42.059 -0.527 0.000 1.971 344 L HN 0.418 nan 8.230 nan 0.000 0.899 345 A N 0.424 122.963 122.820 -0.469 0.000 2.462 345 A HA 0.574 4.908 4.320 0.023 0.000 0.243 345 A C 0.916 178.497 177.584 -0.005 0.000 1.076 345 A CA 0.767 52.728 52.037 -0.127 0.000 0.773 345 A CB 0.328 19.274 19.000 -0.091 0.000 1.010 345 A HN 0.409 nan 8.150 nan 0.000 0.493 346 T N 0.207 114.774 114.554 0.023 0.000 2.856 346 T HA 0.523 4.888 4.350 0.023 0.000 0.283 346 T C -0.452 174.212 174.700 -0.060 0.000 1.008 346 T CA -0.735 61.281 62.100 -0.140 0.000 0.997 346 T CB 1.152 69.962 68.868 -0.098 0.000 0.992 346 T HN 0.608 nan 8.240 nan 0.000 0.454 347 L N 2.974 124.055 121.223 -0.238 0.000 2.315 347 L HA 0.541 4.895 4.340 0.023 0.000 0.283 347 L C 0.370 177.154 176.870 -0.142 0.000 1.089 347 L CA 0.540 55.056 54.840 -0.540 0.000 0.833 347 L CB 0.390 42.155 42.059 -0.490 0.000 1.170 347 L HN 1.030 nan 8.230 nan 0.000 0.442 348 T N 1.458 115.947 114.554 -0.108 0.000 2.950 348 T HA 0.350 4.714 4.350 0.023 0.000 0.288 348 T C 1.272 175.972 174.700 -0.001 0.000 1.035 348 T CA 0.063 62.161 62.100 -0.002 0.000 1.028 348 T CB 1.303 70.182 68.868 0.019 0.000 1.109 348 T HN 0.771 nan 8.240 nan 0.000 0.514 349 S N 1.527 117.242 115.700 0.024 0.000 2.400 349 S HA -0.120 4.364 4.470 0.023 0.000 0.232 349 S C 1.917 176.527 174.600 0.017 0.000 1.025 349 S CA 1.910 60.123 58.200 0.021 0.000 0.993 349 S CB -1.125 62.089 63.200 0.024 0.000 0.808 349 S HN 0.811 nan 8.310 nan 0.000 0.478 350 T N 2.645 117.210 114.554 0.019 0.000 2.759 350 T HA 0.015 4.379 4.350 0.023 0.000 0.269 350 T C 1.958 176.674 174.700 0.028 0.000 1.042 350 T CA 1.476 63.590 62.100 0.023 0.000 1.140 350 T CB -0.667 68.217 68.868 0.027 0.000 0.864 350 T HN 0.679 nan 8.240 nan 0.000 0.455 351 A N -0.243 122.594 122.820 0.027 0.000 2.238 351 A HA 0.105 4.439 4.320 0.023 0.000 0.208 351 A C 2.413 180.014 177.584 0.029 0.000 1.177 351 A CA 0.360 52.425 52.037 0.046 0.000 0.804 351 A CB -0.885 18.157 19.000 0.070 0.000 0.823 351 A HN 0.612 nan 8.150 nan 0.000 0.482 352 c N -0.874 117.733 118.600 0.012 0.000 2.543 352 c HA 0.536 5.120 4.570 0.023 0.000 0.281 352 c C 1.431 175.529 174.090 0.014 0.000 1.276 352 c CA 1.369 57.703 56.329 0.008 0.000 1.700 352 c CB -0.406 42.110 42.510 0.009 0.000 2.093 352 c HN 0.851 nan 8.230 nan 0.000 0.488 353 K N 0.000 120.410 120.400 0.016 0.000 2.780 353 K HA 0.000 4.334 4.320 0.023 0.000 0.191 353 K CA 0.000 nan 56.287 nan 0.000 0.838 353 K CB 0.000 nan 32.500 nan 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543