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 1dc1_1_A DATA FIRST_RESID 5 DATA SEQUENCE KPFENHLKSV DDLKTTYEEY RAGFIAFALE KNKRSTPYIE RARALKVAAS DATA SEQUENCE VAKTPKDLLY LEDIQDALLY ASGISDKAKK FLTEDDKKES INNLIENFLE DATA SEQUENCE PAGEEFIDEL IFRYLLFQGD SLGGTMRNIA GALAQQKLTR AIISALDIAN DATA SEQUENCE IPYKWLDSRD KKYTNWMDKP EDDYELETFA KGISWTINGK HRTLMYNITV DATA SEQUENCE SLVKKNVDIC LFNCEPXXXX XXXXXQQPEK YLLLGELKGG IDPAGADEHW DATA SEQUENCE KTANTALTRI RNKFSEKGLS PKTIFIGAAI EHSMAEEIWD QLQSGSLTNS DATA SEQUENCE ANLTKTEQVG SLCRWIINI 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.240 176.600 -0.601 0.000 0.988 5 K CA 0.000 56.006 56.287 -0.468 0.000 0.838 5 K CB 0.000 32.005 32.500 -0.825 0.000 1.064 6 P HA -0.249 nan 4.420 nan 0.000 0.216 6 P C 1.172 178.208 177.300 -0.439 0.000 1.157 6 P CA 1.483 64.302 63.100 -0.469 0.000 0.880 6 P CB -0.108 30.986 31.700 -1.009 0.000 0.791 7 F N 0.937 120.601 119.950 -0.477 0.000 2.269 7 F HA -0.042 4.484 4.527 -0.001 0.000 0.301 7 F C 1.697 177.163 175.800 -0.557 0.000 1.082 7 F CA 0.920 58.570 58.000 -0.583 0.000 1.360 7 F CB -1.755 37.000 39.000 -0.408 0.000 1.041 7 F HN -0.069 nan 8.300 nan 0.000 0.512 8 E N 0.455 120.096 120.200 -0.932 0.000 2.409 8 E HA -0.174 4.175 4.350 -0.001 0.000 0.198 8 E C 1.461 177.889 176.600 -0.288 0.000 1.024 8 E CA 0.713 56.769 56.400 -0.573 0.000 0.861 8 E CB -0.353 28.960 29.700 -0.645 0.000 0.788 8 E HN 0.502 nan 8.360 nan 0.000 0.521 9 N N 0.633 119.176 118.700 -0.262 0.000 2.244 9 N HA -0.148 4.591 4.740 -0.001 0.000 0.183 9 N C 1.392 176.925 175.510 0.038 0.000 1.016 9 N CA 1.209 54.220 53.050 -0.065 0.000 0.866 9 N CB 0.185 38.694 38.487 0.038 0.000 0.980 9 N HN 0.389 nan 8.380 nan 0.000 0.430 10 H N -2.560 116.517 119.070 0.012 0.000 3.233 10 H HA 0.304 4.859 4.556 -0.001 0.000 0.263 10 H C -0.437 174.940 175.328 0.081 0.000 1.168 10 H CA -0.248 55.823 56.048 0.038 0.000 1.159 10 H CB 0.274 30.054 29.762 0.031 0.000 1.593 10 H HN 0.029 nan 8.280 nan 0.000 0.580 11 L N 1.982 123.190 121.223 -0.025 0.000 2.372 11 L HA 0.360 4.699 4.340 -0.001 0.000 0.274 11 L C 0.241 177.253 176.870 0.237 0.000 0.988 11 L CA -0.511 54.424 54.840 0.159 0.000 0.833 11 L CB 2.447 44.722 42.059 0.361 0.000 1.236 11 L HN -0.038 nan 8.230 nan 0.000 0.410 12 K N 0.569 121.046 120.400 0.129 0.000 2.335 12 K HA 0.181 4.500 4.320 -0.001 0.000 0.195 12 K C 0.424 177.044 176.600 0.033 0.000 1.058 12 K CA 0.158 56.526 56.287 0.135 0.000 0.988 12 K CB 0.750 33.278 32.500 0.047 0.000 0.880 12 K HN 0.617 nan 8.250 nan 0.000 0.513 13 S N -1.079 114.450 115.700 -0.286 0.000 2.618 13 S HA 0.198 4.668 4.470 -0.001 0.000 0.277 13 S C 0.732 174.678 174.600 -1.090 0.000 1.138 13 S CA -0.764 57.022 58.200 -0.690 0.000 0.844 13 S CB 1.572 64.569 63.200 -0.338 0.000 1.127 13 S HN -0.145 nan 8.310 nan 0.000 0.474 14 V N 0.755 119.842 119.914 -1.378 0.000 2.380 14 V HA -0.177 3.943 4.120 -0.001 0.000 0.251 14 V C 1.311 177.126 176.094 -0.466 0.000 1.063 14 V CA 2.634 64.323 62.300 -1.018 0.000 1.055 14 V CB -0.941 30.436 31.823 -0.744 0.000 0.657 14 V HN 0.916 nan 8.190 nan 0.000 0.455 15 D N -0.287 119.922 120.400 -0.318 0.000 2.363 15 D HA -0.039 4.600 4.640 -0.001 0.000 0.220 15 D C 1.635 177.865 176.300 -0.118 0.000 0.994 15 D CA 0.711 54.626 54.000 -0.143 0.000 0.890 15 D CB -0.244 40.524 40.800 -0.054 0.000 0.906 15 D HN 0.528 nan 8.370 nan 0.000 0.530 16 D N -0.136 120.171 120.400 -0.155 0.000 2.264 16 D HA -0.055 4.585 4.640 -0.001 0.000 0.208 16 D C 1.952 178.227 176.300 -0.042 0.000 0.966 16 D CA 0.328 54.282 54.000 -0.076 0.000 0.864 16 D CB 0.117 40.884 40.800 -0.054 0.000 0.933 16 D HN 0.286 nan 8.370 nan 0.000 0.499 17 L N -0.065 121.118 121.223 -0.067 0.000 2.418 17 L HA 0.020 4.359 4.340 -0.001 0.000 0.218 17 L C 1.275 178.121 176.870 -0.040 0.000 1.125 17 L CA 0.252 55.074 54.840 -0.031 0.000 0.835 17 L CB 0.080 42.112 42.059 -0.044 0.000 0.953 17 L HN -0.190 nan 8.230 nan 0.000 0.454 18 K N 0.748 121.121 120.400 -0.045 0.000 2.350 18 K HA 0.084 4.404 4.320 -0.001 0.000 0.279 18 K C -0.252 176.325 176.600 -0.039 0.000 1.027 18 K CA -0.125 56.151 56.287 -0.017 0.000 0.969 18 K CB 0.739 33.250 32.500 0.019 0.000 0.954 18 K HN -0.095 nan 8.250 nan 0.000 0.474 19 T N 2.703 117.215 114.554 -0.070 0.000 2.907 19 T HA 0.047 4.396 4.350 -0.001 0.000 0.298 19 T C 0.285 174.869 174.700 -0.193 0.000 1.017 19 T CA -0.405 61.539 62.100 -0.260 0.000 1.118 19 T CB 0.875 69.353 68.868 -0.650 0.000 0.948 19 T HN 0.696 nan 8.240 nan 0.000 0.531 20 T N 0.604 115.038 114.554 -0.201 0.000 2.899 20 T HA 0.231 4.580 4.350 -0.001 0.000 0.284 20 T C 1.039 175.759 174.700 0.034 0.000 1.004 20 T CA -0.808 61.270 62.100 -0.036 0.000 1.043 20 T CB 0.479 69.333 68.868 -0.024 0.000 1.013 20 T HN 0.590 nan 8.240 nan 0.000 0.518 21 Y N 0.936 121.313 120.300 0.127 0.000 2.274 21 Y HA -0.033 4.516 4.550 -0.001 0.000 0.290 21 Y C 2.268 178.262 175.900 0.157 0.000 1.145 21 Y CA 1.599 59.834 58.100 0.224 0.000 1.203 21 Y CB -0.274 38.267 38.460 0.136 0.000 0.984 21 Y HN 0.658 nan 8.280 nan 0.000 0.533 22 E N 0.585 120.689 120.200 -0.161 0.000 2.110 22 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 22 E C 1.997 178.462 176.600 -0.225 0.000 0.988 22 E CA 1.182 57.431 56.400 -0.251 0.000 0.804 22 E CB -0.099 29.575 29.700 -0.042 0.000 0.745 22 E HN 0.603 nan 8.360 nan 0.000 0.458 23 E N -0.374 119.714 120.200 -0.187 0.000 2.152 23 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 23 E C 1.988 178.495 176.600 -0.154 0.000 0.983 23 E CA 0.506 56.793 56.400 -0.188 0.000 0.818 23 E CB -0.268 29.287 29.700 -0.242 0.000 0.758 23 E HN 0.361 nan 8.360 nan 0.000 0.467 24 Y N 1.276 121.515 120.300 -0.102 0.000 2.133 24 Y HA -0.134 4.415 4.550 -0.001 0.000 0.287 24 Y C 2.627 178.559 175.900 0.054 0.000 1.134 24 Y CA 1.451 59.561 58.100 0.016 0.000 1.133 24 Y CB -0.512 37.996 38.460 0.080 0.000 0.987 24 Y HN 0.008 nan 8.280 nan 0.000 0.502 25 R N 0.505 120.961 120.500 -0.074 0.000 2.083 25 R HA -0.203 4.137 4.340 -0.001 0.000 0.237 25 R C 2.300 178.621 176.300 0.035 0.000 1.137 25 R CA 1.619 57.661 56.100 -0.097 0.000 0.951 25 R CB -0.568 29.478 30.300 -0.422 0.000 0.851 25 R HN 0.282 nan 8.270 nan 0.000 0.434 26 A N 0.384 123.186 122.820 -0.031 0.000 1.908 26 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 26 A C 2.420 180.023 177.584 0.032 0.000 1.181 26 A CA 1.734 53.770 52.037 -0.002 0.000 0.627 26 A CB -1.280 17.698 19.000 -0.037 0.000 0.818 26 A HN 0.631 nan 8.150 nan 0.000 0.445 27 G N -1.347 107.468 108.800 0.026 0.000 2.421 27 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.216 27 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.216 27 G C 1.363 176.250 174.900 -0.022 0.000 1.171 27 G CA 1.063 46.150 45.100 -0.021 0.000 0.775 27 G HN 0.409 nan 8.290 nan 0.000 0.543 28 F N 0.733 120.713 119.950 0.051 0.000 2.171 28 F HA 0.056 4.582 4.527 -0.001 0.000 0.300 28 F C 2.595 178.450 175.800 0.092 0.000 1.090 28 F CA 0.837 58.865 58.000 0.047 0.000 1.293 28 F CB -0.163 38.840 39.000 0.004 0.000 1.013 28 F HN 0.059 nan 8.300 nan 0.000 0.486 29 I N -0.678 120.026 120.570 0.224 0.000 2.252 29 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 29 I C 2.554 178.742 176.117 0.118 0.000 1.102 29 I CA 1.173 62.561 61.300 0.148 0.000 1.385 29 I CB -0.613 37.443 38.000 0.093 0.000 1.064 29 I HN 0.088 nan 8.210 nan 0.000 0.414 30 A N 0.303 123.179 122.820 0.094 0.000 1.930 30 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 30 A C 2.193 179.825 177.584 0.081 0.000 1.175 30 A CA 1.173 53.245 52.037 0.058 0.000 0.627 30 A CB -0.858 18.158 19.000 0.026 0.000 0.815 30 A HN 0.450 nan 8.150 nan 0.000 0.443 31 F N 1.040 120.969 119.950 -0.035 0.000 2.134 31 F HA -0.041 4.485 4.527 -0.001 0.000 0.299 31 F C 2.463 178.260 175.800 -0.005 0.000 1.097 31 F CA 1.139 59.114 58.000 -0.043 0.000 1.264 31 F CB -0.352 38.590 39.000 -0.095 0.000 1.001 31 F HN 0.240 nan 8.300 nan 0.000 0.479 32 A N 0.244 123.240 122.820 0.293 0.000 1.902 32 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 32 A C 2.101 179.716 177.584 0.051 0.000 1.181 32 A CA 1.639 53.791 52.037 0.191 0.000 0.623 32 A CB -1.242 17.872 19.000 0.190 0.000 0.818 32 A HN 0.497 nan 8.150 nan 0.000 0.443 33 L N -0.090 121.155 121.223 0.036 0.000 2.046 33 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 33 L C 2.251 179.094 176.870 -0.045 0.000 1.077 33 L CA 2.768 57.609 54.840 0.001 0.000 0.747 33 L CB -0.487 41.575 42.059 0.004 0.000 0.896 33 L HN 0.497 nan 8.230 nan 0.000 0.432 34 E N -0.195 119.947 120.200 -0.097 0.000 2.107 34 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 34 E C 2.266 178.757 176.600 -0.182 0.000 0.982 34 E CA 1.466 57.776 56.400 -0.151 0.000 0.809 34 E CB -0.202 29.369 29.700 -0.216 0.000 0.756 34 E HN 0.469 nan 8.360 nan 0.000 0.459 35 K N -0.037 120.218 120.400 -0.241 0.000 2.057 35 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 35 K C 1.848 178.395 176.600 -0.089 0.000 1.049 35 K CA 1.494 57.659 56.287 -0.203 0.000 0.931 35 K CB -0.067 32.340 32.500 -0.155 0.000 0.714 35 K HN 0.116 nan 8.250 nan 0.000 0.440 36 N N 0.902 119.572 118.700 -0.049 0.000 2.188 36 N HA -0.130 4.610 4.740 -0.001 0.000 0.184 36 N C 1.455 176.958 175.510 -0.011 0.000 1.018 36 N CA 1.134 54.173 53.050 -0.018 0.000 0.858 36 N CB 0.014 38.500 38.487 -0.003 0.000 0.989 36 N HN 0.243 nan 8.380 nan 0.000 0.426 37 K N 0.555 120.940 120.400 -0.024 0.000 2.057 37 K HA 0.013 4.332 4.320 -0.001 0.000 0.207 37 K C 1.682 178.284 176.600 0.004 0.000 1.049 37 K CA 0.830 57.109 56.287 -0.013 0.000 0.931 37 K CB 0.099 32.583 32.500 -0.027 0.000 0.714 37 K HN 0.061 nan 8.250 nan 0.000 0.440 38 R N 0.476 120.973 120.500 -0.005 0.000 2.275 38 R HA 0.015 4.354 4.340 -0.001 0.000 0.199 38 R C 2.211 178.599 176.300 0.146 0.000 0.989 38 R CA 0.860 56.990 56.100 0.050 0.000 1.016 38 R CB -0.181 30.129 30.300 0.017 0.000 0.918 38 R HN 0.270 nan 8.270 nan 0.000 0.473 39 S N -0.120 115.631 115.700 0.084 0.000 2.387 39 S HA -0.092 4.378 4.470 -0.001 0.000 0.226 39 S C 1.810 176.524 174.600 0.190 0.000 1.026 39 S CA 1.330 59.601 58.200 0.118 0.000 0.972 39 S CB -0.391 62.821 63.200 0.020 0.000 0.814 39 S HN 0.144 nan 8.310 nan 0.000 0.477 40 T N 3.756 118.378 114.554 0.113 0.000 2.665 40 T HA -0.046 4.303 4.350 -0.001 0.000 0.268 40 T C -0.598 174.151 174.700 0.081 0.000 1.035 40 T CA 1.874 64.025 62.100 0.084 0.000 1.151 40 T CB -1.702 67.195 68.868 0.047 0.000 0.862 40 T HN 0.449 nan 8.240 nan 0.000 0.438 41 P HA -0.042 nan 4.420 nan 0.000 0.220 41 P C 0.730 177.973 177.300 -0.094 0.000 1.148 41 P CA 0.959 64.029 63.100 -0.050 0.000 0.803 41 P CB -0.156 31.467 31.700 -0.128 0.000 0.782 42 Y N -0.806 119.498 120.300 0.007 0.000 2.163 42 Y HA -0.140 4.409 4.550 -0.001 0.000 0.288 42 Y C 2.356 178.290 175.900 0.056 0.000 1.136 42 Y CA 0.943 59.049 58.100 0.011 0.000 1.147 42 Y CB -0.954 37.487 38.460 -0.031 0.000 0.987 42 Y HN -0.140 nan 8.280 nan 0.000 0.509 43 I N 0.160 120.852 120.570 0.202 0.000 2.286 43 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 43 I C 2.303 178.484 176.117 0.106 0.000 1.115 43 I CA 1.548 62.933 61.300 0.142 0.000 1.392 43 I CB -1.131 36.930 38.000 0.101 0.000 1.065 43 I HN 0.369 nan 8.210 nan 0.000 0.418 44 E N 1.063 121.306 120.200 0.072 0.000 2.106 44 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 44 E C 2.359 178.979 176.600 0.033 0.000 0.984 44 E CA 0.863 57.286 56.400 0.039 0.000 0.806 44 E CB 0.113 29.823 29.700 0.016 0.000 0.750 44 E HN 0.367 nan 8.360 nan 0.000 0.458 45 R N -0.195 120.332 120.500 0.045 0.000 2.115 45 R HA -0.079 4.260 4.340 -0.001 0.000 0.230 45 R C 2.319 178.653 176.300 0.058 0.000 1.111 45 R CA 0.952 57.079 56.100 0.045 0.000 0.976 45 R CB -0.174 30.172 30.300 0.077 0.000 0.870 45 R HN 0.133 nan 8.270 nan 0.000 0.445 46 A N 1.159 124.080 122.820 0.168 0.000 1.898 46 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 46 A C 2.013 179.611 177.584 0.024 0.000 1.181 46 A CA 0.958 53.081 52.037 0.144 0.000 0.620 46 A CB -0.221 18.940 19.000 0.269 0.000 0.819 46 A HN 0.094 nan 8.150 nan 0.000 0.442 47 R N -0.265 120.256 120.500 0.035 0.000 2.081 47 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 47 R C 2.394 178.678 176.300 -0.025 0.000 1.131 47 R CA 1.489 57.593 56.100 0.007 0.000 0.960 47 R CB -1.101 29.209 30.300 0.015 0.000 0.856 47 R HN 0.527 nan 8.270 nan 0.000 0.436 48 A N 1.155 123.957 122.820 -0.030 0.000 1.930 48 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 48 A C 2.183 179.720 177.584 -0.079 0.000 1.175 48 A CA 0.910 52.919 52.037 -0.046 0.000 0.627 48 A CB -0.416 18.561 19.000 -0.039 0.000 0.815 48 A HN 0.228 nan 8.150 nan 0.000 0.443 49 L N 0.036 121.181 121.223 -0.130 0.000 2.046 49 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 49 L C 2.197 178.982 176.870 -0.141 0.000 1.077 49 L CA 2.640 57.362 54.840 -0.196 0.000 0.747 49 L CB -0.556 41.252 42.059 -0.418 0.000 0.896 49 L HN 0.418 nan 8.230 nan 0.000 0.432 50 K N -1.063 119.268 120.400 -0.115 0.000 2.097 50 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 50 K C 1.900 178.449 176.600 -0.085 0.000 1.049 50 K CA 1.663 57.888 56.287 -0.104 0.000 0.933 50 K CB -0.098 32.348 32.500 -0.090 0.000 0.717 50 K HN 0.301 nan 8.250 nan 0.000 0.442 51 V N 1.122 120.997 119.914 -0.065 0.000 2.295 51 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 51 V C 2.386 178.454 176.094 -0.043 0.000 1.049 51 V CA 2.065 64.336 62.300 -0.048 0.000 1.024 51 V CB -0.602 31.199 31.823 -0.036 0.000 0.648 51 V HN 0.509 nan 8.190 nan 0.000 0.447 52 A N -0.269 122.523 122.820 -0.047 0.000 1.898 52 A HA -0.031 4.288 4.320 -0.001 0.000 0.216 52 A C 2.358 179.929 177.584 -0.023 0.000 1.181 52 A CA 1.853 53.870 52.037 -0.033 0.000 0.620 52 A CB -0.672 18.304 19.000 -0.041 0.000 0.819 52 A HN 0.564 nan 8.150 nan 0.000 0.442 53 A N -0.832 121.964 122.820 -0.040 0.000 2.014 53 A HA 0.023 4.342 4.320 -0.001 0.000 0.218 53 A C 2.276 179.853 177.584 -0.013 0.000 1.163 53 A CA 1.619 53.645 52.037 -0.018 0.000 0.652 53 A CB -0.675 18.296 19.000 -0.048 0.000 0.808 53 A HN 0.397 nan 8.150 nan 0.000 0.449 54 S N -0.401 115.268 115.700 -0.051 0.000 2.469 54 S HA -0.101 4.368 4.470 -0.001 0.000 0.238 54 S C 1.692 176.289 174.600 -0.004 0.000 0.998 54 S CA 1.125 59.288 58.200 -0.062 0.000 0.957 54 S CB -0.306 62.850 63.200 -0.073 0.000 0.764 54 S HN 0.366 nan 8.310 nan 0.000 0.514 55 V N 1.429 121.355 119.914 0.020 0.000 2.515 55 V HA -0.023 4.096 4.120 -0.001 0.000 0.250 55 V C 1.282 177.426 176.094 0.084 0.000 1.058 55 V CA 0.990 63.315 62.300 0.042 0.000 1.064 55 V CB -0.928 30.918 31.823 0.038 0.000 0.675 55 V HN 0.526 nan 8.190 nan 0.000 0.461 56 A N 0.209 123.105 122.820 0.127 0.000 2.450 56 A HA 0.230 4.549 4.320 -0.001 0.000 0.255 56 A C 1.237 178.994 177.584 0.288 0.000 1.096 56 A CA -0.112 52.047 52.037 0.203 0.000 0.778 56 A CB 0.247 19.403 19.000 0.260 0.000 1.031 56 A HN 0.260 nan 8.150 nan 0.000 0.494 57 K N 0.796 121.324 120.400 0.213 0.000 2.356 57 K HA 0.052 4.371 4.320 -0.001 0.000 0.195 57 K C 0.547 177.273 176.600 0.210 0.000 1.037 57 K CA 1.266 57.684 56.287 0.219 0.000 1.014 57 K CB 0.186 32.753 32.500 0.112 0.000 0.815 57 K HN 0.908 nan 8.250 nan 0.000 0.507 58 T N -2.733 111.836 114.554 0.026 0.000 2.903 58 T HA 0.325 4.675 4.350 -0.001 0.000 0.299 58 T C -2.569 171.772 174.700 -0.599 0.000 1.093 58 T CA -1.968 59.908 62.100 -0.374 0.000 1.002 58 T CB 2.473 71.226 68.868 -0.193 0.000 1.127 58 T HN -0.342 nan 8.240 nan 0.000 0.488 59 P HA -0.083 nan 4.420 nan 0.000 0.216 59 P C 1.496 178.687 177.300 -0.182 0.000 1.150 59 P CA 0.992 63.761 63.100 -0.552 0.000 0.843 59 P CB 0.101 31.550 31.700 -0.418 0.000 0.787 60 K N -0.358 119.963 120.400 -0.132 0.000 2.147 60 K HA -0.125 4.195 4.320 -0.001 0.000 0.205 60 K C 1.540 178.197 176.600 0.094 0.000 1.049 60 K CA 1.169 57.453 56.287 -0.006 0.000 0.936 60 K CB -1.204 31.322 32.500 0.043 0.000 0.722 60 K HN 0.178 nan 8.250 nan 0.000 0.446 61 D N 0.775 121.240 120.400 0.108 0.000 2.218 61 D HA -0.116 4.523 4.640 -0.001 0.000 0.204 61 D C 1.835 178.243 176.300 0.180 0.000 0.976 61 D CA 0.592 54.739 54.000 0.245 0.000 0.853 61 D CB -0.061 40.834 40.800 0.159 0.000 0.939 61 D HN 0.160 nan 8.370 nan 0.000 0.481 62 L N 0.117 121.382 121.223 0.069 0.000 2.265 62 L HA -0.106 4.233 4.340 -0.001 0.000 0.215 62 L C 2.286 179.101 176.870 -0.093 0.000 1.117 62 L CA 0.376 55.239 54.840 0.037 0.000 0.782 62 L CB -0.263 41.842 42.059 0.076 0.000 0.914 62 L HN 0.031 nan 8.230 nan 0.000 0.441 63 L N -1.495 119.560 121.223 -0.279 0.000 2.362 63 L HA -0.186 4.153 4.340 -0.001 0.000 0.219 63 L C 1.568 177.974 176.870 -0.773 0.000 1.134 63 L CA 0.899 55.404 54.840 -0.558 0.000 0.807 63 L CB -0.295 41.303 42.059 -0.768 0.000 0.927 63 L HN 0.286 nan 8.230 nan 0.000 0.447 64 Y N -1.050 119.262 120.300 0.020 0.000 2.458 64 Y HA 0.223 4.773 4.550 -0.001 0.000 0.256 64 Y C 0.703 176.614 175.900 0.018 0.000 1.159 64 Y CA -0.449 57.661 58.100 0.017 0.000 1.261 64 Y CB -0.040 38.428 38.460 0.013 0.000 1.119 64 Y HN -0.017 nan 8.280 nan 0.000 0.524 65 L N 1.267 122.520 121.223 0.050 0.000 2.352 65 L HA 0.208 4.548 4.340 -0.001 0.000 0.272 65 L C 1.499 178.378 176.870 0.015 0.000 1.109 65 L CA -0.051 54.817 54.840 0.046 0.000 0.952 65 L CB 0.717 42.801 42.059 0.042 0.000 1.314 65 L HN 0.236 nan 8.230 nan 0.000 0.427 66 E N 2.098 122.312 120.200 0.023 0.000 2.130 66 E HA -0.286 4.063 4.350 -0.001 0.000 0.196 66 E C 1.346 177.951 176.600 0.009 0.000 0.998 66 E CA 1.996 58.404 56.400 0.013 0.000 0.806 66 E CB 0.283 29.997 29.700 0.023 0.000 0.738 66 E HN 0.839 nan 8.360 nan 0.000 0.459 67 D N 0.730 121.135 120.400 0.009 0.000 2.309 67 D HA -0.192 4.448 4.640 -0.001 0.000 0.212 67 D C 1.860 178.157 176.300 -0.004 0.000 0.968 67 D CA 1.153 55.155 54.000 0.003 0.000 0.882 67 D CB -0.532 40.267 40.800 -0.001 0.000 0.918 67 D HN 0.631 nan 8.370 nan 0.000 0.503 68 I N -3.695 116.872 120.570 -0.006 0.000 4.025 68 I HA 0.169 4.338 4.170 -0.001 0.000 0.336 68 I C 1.276 177.400 176.117 0.011 0.000 1.390 68 I CA -0.475 60.816 61.300 -0.014 0.000 1.099 68 I CB 0.348 38.331 38.000 -0.028 0.000 1.049 68 I HN -0.302 nan 8.210 nan 0.000 0.394 69 Q N 1.838 121.648 119.800 0.015 0.000 2.096 69 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 69 Q C 1.337 177.374 176.000 0.061 0.000 0.982 69 Q CA 1.860 57.678 55.803 0.025 0.000 0.850 69 Q CB -0.332 28.412 28.738 0.010 0.000 0.901 69 Q HN 0.585 nan 8.270 nan 0.000 0.422 70 D N 0.433 120.877 120.400 0.073 0.000 2.117 70 D HA -0.089 4.551 4.640 -0.001 0.000 0.197 70 D C 1.753 178.176 176.300 0.204 0.000 0.987 70 D CA 1.501 55.575 54.000 0.122 0.000 0.829 70 D CB -0.131 40.735 40.800 0.109 0.000 0.961 70 D HN 0.253 nan 8.370 nan 0.000 0.460 71 A N 0.533 123.458 122.820 0.175 0.000 1.933 71 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 71 A C 2.366 180.130 177.584 0.299 0.000 1.175 71 A CA 0.752 52.947 52.037 0.263 0.000 0.628 71 A CB -0.734 18.228 19.000 -0.064 0.000 0.814 71 A HN 0.225 nan 8.150 nan 0.000 0.444 72 L N -1.140 120.184 121.223 0.167 0.000 2.012 72 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 72 L C 2.575 179.552 176.870 0.179 0.000 1.073 72 L CA 1.456 56.390 54.840 0.157 0.000 0.748 72 L CB -0.349 41.761 42.059 0.085 0.000 0.891 72 L HN 0.492 nan 8.230 nan 0.000 0.431 73 L N -1.240 120.075 121.223 0.154 0.000 2.017 73 L HA -0.279 4.061 4.340 -0.001 0.000 0.208 73 L C 2.324 179.260 176.870 0.110 0.000 1.073 73 L CA 1.841 56.744 54.840 0.106 0.000 0.745 73 L CB -0.822 41.287 42.059 0.083 0.000 0.894 73 L HN 0.145 nan 8.230 nan 0.000 0.432 74 Y N 0.047 120.436 120.300 0.148 0.000 2.145 74 Y HA -0.225 4.324 4.550 -0.001 0.000 0.286 74 Y C 2.478 178.519 175.900 0.235 0.000 1.145 74 Y CA 1.947 60.144 58.100 0.162 0.000 1.148 74 Y CB -0.580 38.013 38.460 0.220 0.000 0.981 74 Y HN 0.284 nan 8.280 nan 0.000 0.507 75 A N -0.847 122.299 122.820 0.543 0.000 2.070 75 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 75 A C 2.250 180.106 177.584 0.454 0.000 1.159 75 A CA 1.756 54.137 52.037 0.573 0.000 0.656 75 A CB -1.153 18.120 19.000 0.455 0.000 0.800 75 A HN 0.516 nan 8.150 nan 0.000 0.453 76 S N -1.585 114.248 115.700 0.222 0.000 2.607 76 S HA 0.345 4.814 4.470 -0.001 0.000 0.224 76 S C 1.302 175.843 174.600 -0.099 0.000 0.969 76 S CA 1.071 59.349 58.200 0.131 0.000 0.927 76 S CB -0.544 62.712 63.200 0.094 0.000 0.772 76 S HN 1.937 nan 8.310 nan 0.000 0.533 77 G N 0.678 109.184 108.800 -0.489 0.000 2.144 77 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.218 77 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.218 77 G C -0.195 174.265 174.900 -0.734 0.000 0.988 77 G CA -0.036 44.373 45.100 -1.152 0.000 0.659 77 G HN 0.480 nan 8.290 nan 0.000 0.522 78 I N 2.814 123.057 120.570 -0.545 0.000 2.306 78 I HA 0.401 4.570 4.170 -0.001 0.000 0.288 78 I C 1.250 176.974 176.117 -0.655 0.000 1.036 78 I CA -0.908 60.137 61.300 -0.425 0.000 1.221 78 I CB 0.394 38.262 38.000 -0.220 0.000 1.385 78 I HN 0.397 nan 8.210 nan 0.000 0.472 79 S N 4.027 119.424 115.700 -0.505 0.000 2.600 79 S HA 0.156 4.625 4.470 -0.001 0.000 0.265 79 S C 0.809 175.315 174.600 -0.156 0.000 1.325 79 S CA -0.412 57.530 58.200 -0.431 0.000 1.002 79 S CB 1.276 64.398 63.200 -0.130 0.000 0.921 79 S HN 0.520 nan 8.310 nan 0.000 0.554 80 D N 0.634 121.091 120.400 0.096 0.000 2.219 80 D HA -0.076 4.563 4.640 -0.001 0.000 0.205 80 D C 1.776 178.133 176.300 0.095 0.000 0.970 80 D CA 1.229 55.315 54.000 0.143 0.000 0.851 80 D CB -0.208 40.724 40.800 0.220 0.000 0.943 80 D HN 0.790 nan 8.370 nan 0.000 0.488 81 K N 0.757 121.217 120.400 0.100 0.000 2.025 81 K HA -0.050 4.269 4.320 -0.001 0.000 0.207 81 K C 1.967 178.675 176.600 0.179 0.000 1.049 81 K CA 1.322 57.687 56.287 0.130 0.000 0.933 81 K CB -0.041 32.530 32.500 0.118 0.000 0.714 81 K HN -0.013 nan 8.250 nan 0.000 0.438 82 A N 1.570 124.454 122.820 0.108 0.000 1.969 82 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 82 A C 2.042 179.716 177.584 0.150 0.000 1.169 82 A CA 1.681 53.797 52.037 0.131 0.000 0.635 82 A CB -0.508 18.489 19.000 -0.004 0.000 0.810 82 A HN 0.470 nan 8.150 nan 0.000 0.445 83 K N 0.321 120.757 120.400 0.060 0.000 2.113 83 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 83 K C 1.809 178.414 176.600 0.009 0.000 1.047 83 K CA 1.794 58.098 56.287 0.028 0.000 0.928 83 K CB -0.185 32.327 32.500 0.019 0.000 0.716 83 K HN 0.465 nan 8.250 nan 0.000 0.446 84 K N -0.549 119.836 120.400 -0.025 0.000 2.211 84 K HA -0.153 4.167 4.320 -0.001 0.000 0.204 84 K C 1.392 177.752 176.600 -0.401 0.000 1.047 84 K CA 1.405 57.552 56.287 -0.234 0.000 0.935 84 K CB -0.097 32.171 32.500 -0.386 0.000 0.728 84 K HN 0.199 nan 8.250 nan 0.000 0.452 85 F N 0.620 120.567 119.950 -0.005 0.000 2.727 85 F HA 0.178 4.704 4.527 -0.001 0.000 0.302 85 F C 0.638 176.433 175.800 -0.009 0.000 1.097 85 F CA -0.162 57.834 58.000 -0.006 0.000 1.330 85 F CB 0.187 39.182 39.000 -0.007 0.000 1.084 85 F HN -0.192 nan 8.300 nan 0.000 0.578 86 L N 0.836 122.112 121.223 0.089 0.000 2.334 86 L HA 0.352 4.691 4.340 -0.001 0.000 0.277 86 L C 0.802 177.684 176.870 0.021 0.000 1.075 86 L CA -0.736 54.135 54.840 0.053 0.000 0.804 86 L CB 1.244 43.323 42.059 0.034 0.000 1.174 86 L HN 0.077 nan 8.230 nan 0.000 0.438 87 T N -2.268 112.298 114.554 0.021 0.000 2.816 87 T HA 0.143 4.492 4.350 -0.001 0.000 0.282 87 T C 0.981 175.686 174.700 0.007 0.000 0.993 87 T CA -0.761 61.345 62.100 0.010 0.000 0.994 87 T CB 1.379 70.254 68.868 0.012 0.000 1.025 87 T HN 0.485 nan 8.240 nan 0.000 0.529 88 E N 0.633 120.835 120.200 0.004 0.000 2.118 88 E HA -0.127 4.222 4.350 -0.001 0.000 0.195 88 E C 1.734 178.337 176.600 0.004 0.000 0.992 88 E CA 1.240 57.643 56.400 0.004 0.000 0.804 88 E CB -0.408 29.294 29.700 0.003 0.000 0.741 88 E HN 0.663 nan 8.360 nan 0.000 0.458 89 D N 0.794 121.197 120.400 0.005 0.000 2.144 89 D HA -0.119 4.520 4.640 -0.001 0.000 0.200 89 D C 1.454 177.756 176.300 0.004 0.000 0.978 89 D CA 0.769 54.772 54.000 0.004 0.000 0.833 89 D CB -0.180 40.623 40.800 0.005 0.000 0.961 89 D HN 0.117 nan 8.370 nan 0.000 0.470 90 D N 0.631 121.035 120.400 0.007 0.000 2.097 90 D HA -0.109 4.530 4.640 -0.001 0.000 0.195 90 D C 1.979 178.281 176.300 0.004 0.000 0.989 90 D CA 0.895 54.899 54.000 0.007 0.000 0.827 90 D CB -0.029 40.779 40.800 0.013 0.000 0.966 90 D HN 0.239 nan 8.370 nan 0.000 0.456 91 K N 0.665 121.067 120.400 0.004 0.000 2.032 91 K HA -0.143 4.176 4.320 -0.001 0.000 0.209 91 K C 2.171 178.773 176.600 0.003 0.000 1.048 91 K CA 1.001 57.289 56.287 0.003 0.000 0.927 91 K CB -0.050 32.454 32.500 0.006 0.000 0.712 91 K HN -0.035 nan 8.250 nan 0.000 0.441 92 K N 1.192 121.593 120.400 0.001 0.000 2.044 92 K HA -0.199 4.121 4.320 -0.001 0.000 0.210 92 K C 2.139 178.738 176.600 -0.002 0.000 1.049 92 K CA 1.578 57.863 56.287 -0.004 0.000 0.927 92 K CB 0.008 32.505 32.500 -0.005 0.000 0.713 92 K HN 0.164 nan 8.250 nan 0.000 0.443 93 E N -0.302 119.898 120.200 0.000 0.000 2.077 93 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 93 E C 2.034 178.637 176.600 0.005 0.000 0.989 93 E CA 1.225 57.625 56.400 0.001 0.000 0.800 93 E CB -0.037 29.663 29.700 0.000 0.000 0.746 93 E HN 0.190 nan 8.360 nan 0.000 0.452 94 S N 0.173 115.877 115.700 0.006 0.000 2.370 94 S HA -0.140 4.329 4.470 -0.001 0.000 0.226 94 S C 1.981 176.602 174.600 0.034 0.000 1.033 94 S CA 1.005 59.213 58.200 0.013 0.000 1.011 94 S CB -0.194 63.004 63.200 -0.003 0.000 0.852 94 S HN 0.252 nan 8.310 nan 0.000 0.457 95 I N 1.840 122.427 120.570 0.029 0.000 2.286 95 I HA -0.168 4.001 4.170 -0.001 0.000 0.248 95 I C 2.085 178.223 176.117 0.036 0.000 1.115 95 I CA 0.905 62.230 61.300 0.041 0.000 1.392 95 I CB -0.375 37.639 38.000 0.022 0.000 1.065 95 I HN 0.289 nan 8.210 nan 0.000 0.418 96 N N 0.969 119.678 118.700 0.014 0.000 2.244 96 N HA -0.145 4.595 4.740 -0.001 0.000 0.183 96 N C 1.529 177.043 175.510 0.007 0.000 1.016 96 N CA 1.065 54.117 53.050 0.003 0.000 0.866 96 N CB -0.530 37.953 38.487 -0.007 0.000 0.980 96 N HN 0.353 nan 8.380 nan 0.000 0.430 97 N N 1.055 119.764 118.700 0.014 0.000 2.188 97 N HA -0.099 4.640 4.740 -0.001 0.000 0.184 97 N C 1.783 177.313 175.510 0.034 0.000 1.018 97 N CA 0.338 53.388 53.050 -0.000 0.000 0.858 97 N CB -0.484 38.010 38.487 0.012 0.000 0.989 97 N HN 0.200 nan 8.380 nan 0.000 0.426 98 L N 1.127 122.427 121.223 0.130 0.000 2.017 98 L HA -0.006 4.334 4.340 -0.001 0.000 0.208 98 L C 1.908 178.892 176.870 0.189 0.000 1.073 98 L CA 1.333 56.333 54.840 0.266 0.000 0.745 98 L CB -0.637 41.572 42.059 0.250 0.000 0.894 98 L HN 0.080 nan 8.230 nan 0.000 0.432 99 I N -0.348 120.280 120.570 0.097 0.000 2.127 99 I HA -0.303 3.867 4.170 -0.001 0.000 0.241 99 I C 2.436 178.560 176.117 0.012 0.000 1.075 99 I CA 1.852 63.182 61.300 0.051 0.000 1.334 99 I CB -0.363 37.641 38.000 0.006 0.000 1.040 99 I HN 0.359 nan 8.210 nan 0.000 0.405 100 E N 0.390 120.576 120.200 -0.022 0.000 2.107 100 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 100 E C 1.751 178.284 176.600 -0.112 0.000 0.982 100 E CA 0.876 57.242 56.400 -0.058 0.000 0.809 100 E CB -0.064 29.601 29.700 -0.059 0.000 0.756 100 E HN 0.463 nan 8.360 nan 0.000 0.459 101 N N -0.590 117.983 118.700 -0.212 0.000 2.395 101 N HA -0.001 4.738 4.740 -0.001 0.000 0.175 101 N C 0.949 176.094 175.510 -0.608 0.000 1.029 101 N CA 0.915 53.659 53.050 -0.510 0.000 0.897 101 N CB 0.239 38.197 38.487 -0.883 0.000 0.991 101 N HN 0.116 nan 8.380 nan 0.000 0.441 102 F N -0.382 119.609 119.950 0.068 0.000 2.577 102 F HA 0.332 4.858 4.527 -0.001 0.000 0.282 102 F C 1.948 177.802 175.800 0.091 0.000 0.957 102 F CA -0.226 57.825 58.000 0.085 0.000 1.168 102 F CB -0.304 38.763 39.000 0.111 0.000 0.958 102 F HN -0.190 nan 8.300 nan 0.000 0.702 103 L N 0.087 121.474 121.223 0.273 0.000 2.044 103 L HA -0.096 4.243 4.340 -0.001 0.000 0.205 103 L C 2.099 179.040 176.870 0.119 0.000 1.075 103 L CA 1.557 56.529 54.840 0.220 0.000 0.747 103 L CB -0.664 41.516 42.059 0.201 0.000 0.903 103 L HN 0.181 nan 8.230 nan 0.000 0.435 104 E N 0.205 120.423 120.200 0.031 0.000 2.051 104 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 104 E C -0.521 176.098 176.600 0.033 0.000 0.991 104 E CA 1.165 57.555 56.400 -0.017 0.000 0.799 104 E CB -0.787 28.888 29.700 -0.042 0.000 0.748 104 E HN 0.434 nan 8.360 nan 0.000 0.449 105 P HA -0.107 nan 4.420 nan 0.000 0.222 105 P C 0.691 178.052 177.300 0.102 0.000 1.147 105 P CA 1.225 64.365 63.100 0.066 0.000 0.790 105 P CB 0.070 31.808 31.700 0.063 0.000 0.780 106 A N -0.874 122.031 122.820 0.142 0.000 2.206 106 A HA 0.321 4.640 4.320 -0.001 0.000 0.211 106 A C 1.776 179.449 177.584 0.148 0.000 1.158 106 A CA 1.086 53.214 52.037 0.152 0.000 0.761 106 A CB -1.443 17.665 19.000 0.179 0.000 0.801 106 A HN 0.268 nan 8.150 nan 0.000 0.473 107 G N 0.073 108.958 108.800 0.142 0.000 2.692 107 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.339 107 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.339 107 G C 0.947 175.982 174.900 0.224 0.000 1.226 107 G CA 0.713 45.894 45.100 0.135 0.000 0.979 107 G HN 0.353 nan 8.290 nan 0.000 0.549 108 E N 1.443 121.737 120.200 0.155 0.000 2.204 108 E HA -0.026 4.323 4.350 -0.001 0.000 0.194 108 E C 2.047 178.699 176.600 0.086 0.000 0.989 108 E CA 1.250 57.736 56.400 0.143 0.000 0.824 108 E CB -0.134 29.611 29.700 0.076 0.000 0.756 108 E HN 0.625 nan 8.360 nan 0.000 0.477 109 E N 0.297 120.541 120.200 0.073 0.000 2.394 109 E HA 0.004 4.353 4.350 -0.001 0.000 0.191 109 E C 1.325 177.908 176.600 -0.028 0.000 1.044 109 E CA -0.286 56.101 56.400 -0.022 0.000 0.939 109 E CB -0.746 28.951 29.700 -0.005 0.000 1.089 109 E HN 0.357 nan 8.360 nan 0.000 0.456 110 F N -0.498 119.437 119.950 -0.026 0.000 2.216 110 F HA -0.131 4.395 4.527 -0.001 0.000 0.300 110 F C 1.537 177.305 175.800 -0.052 0.000 1.085 110 F CA 0.744 58.734 58.000 -0.017 0.000 1.326 110 F CB -0.218 38.789 39.000 0.012 0.000 1.027 110 F HN -0.069 nan 8.300 nan 0.000 0.497 111 I N 1.447 121.510 120.570 -0.845 0.000 2.202 111 I HA -0.208 3.961 4.170 -0.001 0.000 0.242 111 I C 1.947 177.831 176.117 -0.388 0.000 1.091 111 I CA 1.429 62.359 61.300 -0.617 0.000 1.368 111 I CB -1.265 36.352 38.000 -0.639 0.000 1.058 111 I HN 0.166 nan 8.210 nan 0.000 0.410 112 D N 0.483 120.608 120.400 -0.459 0.000 2.178 112 D HA -0.206 4.433 4.640 -0.001 0.000 0.201 112 D C 2.065 177.917 176.300 -0.747 0.000 0.980 112 D CA 0.952 54.509 54.000 -0.739 0.000 0.842 112 D CB -0.013 40.269 40.800 -0.863 0.000 0.948 112 D HN 0.272 nan 8.370 nan 0.000 0.472 113 E N 0.356 120.358 120.200 -0.330 0.000 2.058 113 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 113 E C 1.969 178.563 176.600 -0.009 0.000 0.997 113 E CA 0.660 57.011 56.400 -0.081 0.000 0.801 113 E CB -0.380 29.368 29.700 0.080 0.000 0.746 113 E HN 0.211 nan 8.360 nan 0.000 0.450 114 L N 0.157 121.383 121.223 0.006 0.000 2.017 114 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 114 L C 2.032 178.954 176.870 0.086 0.000 1.073 114 L CA 1.625 56.513 54.840 0.080 0.000 0.745 114 L CB -0.564 41.546 42.059 0.086 0.000 0.894 114 L HN 0.215 nan 8.230 nan 0.000 0.432 115 I N -0.606 119.951 120.570 -0.022 0.000 2.226 115 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 115 I C 2.557 178.835 176.117 0.269 0.000 1.100 115 I CA 1.364 62.707 61.300 0.073 0.000 1.374 115 I CB -1.601 36.367 38.000 -0.053 0.000 1.057 115 I HN 0.185 nan 8.210 nan 0.000 0.413 116 F N 1.547 121.519 119.950 0.036 0.000 2.134 116 F HA -0.138 4.388 4.527 -0.001 0.000 0.299 116 F C 2.781 178.538 175.800 -0.072 0.000 1.097 116 F CA 1.122 59.112 58.000 -0.017 0.000 1.264 116 F CB -1.183 37.790 39.000 -0.045 0.000 1.001 116 F HN 0.120 nan 8.300 nan 0.000 0.479 117 R N -1.344 119.240 120.500 0.140 0.000 2.075 117 R HA -0.199 4.140 4.340 -0.001 0.000 0.232 117 R C 2.173 178.507 176.300 0.056 0.000 1.126 117 R CA 1.406 57.471 56.100 -0.060 0.000 0.963 117 R CB -0.918 29.397 30.300 0.025 0.000 0.858 117 R HN 0.283 nan 8.270 nan 0.000 0.435 118 Y N 1.675 122.052 120.300 0.128 0.000 2.128 118 Y HA -0.246 4.304 4.550 -0.001 0.000 0.284 118 Y C 1.887 177.882 175.900 0.157 0.000 1.154 118 Y CA 1.603 59.827 58.100 0.207 0.000 1.149 118 Y CB -0.332 38.217 38.460 0.149 0.000 0.976 118 Y HN -0.049 nan 8.280 nan 0.000 0.505 119 L N -0.935 120.338 121.223 0.083 0.000 2.027 119 L HA -0.194 4.146 4.340 -0.001 0.000 0.206 119 L C 2.448 179.256 176.870 -0.103 0.000 1.074 119 L CA 1.115 55.937 54.840 -0.030 0.000 0.745 119 L CB -0.765 41.349 42.059 0.091 0.000 0.898 119 L HN 0.321 nan 8.230 nan 0.000 0.433 120 L N -0.711 120.413 121.223 -0.166 0.000 2.013 120 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 120 L C 2.273 179.015 176.870 -0.213 0.000 1.073 120 L CA 2.031 56.702 54.840 -0.281 0.000 0.753 120 L CB -0.526 41.229 42.059 -0.507 0.000 0.890 120 L HN 0.027 nan 8.230 nan 0.000 0.432 121 F N -0.855 119.132 119.950 0.063 0.000 2.206 121 F HA -0.080 4.447 4.527 -0.001 0.000 0.298 121 F C 2.593 178.542 175.800 0.249 0.000 1.090 121 F CA 0.750 58.845 58.000 0.159 0.000 1.323 121 F CB -1.019 38.101 39.000 0.200 0.000 1.028 121 F HN 0.147 nan 8.300 nan 0.000 0.492 122 Q N 0.199 120.087 119.800 0.145 0.000 2.291 122 Q HA -0.074 4.266 4.340 -0.001 0.000 0.206 122 Q C 2.529 178.472 176.000 -0.095 0.000 0.976 122 Q CA 1.157 56.869 55.803 -0.151 0.000 0.875 122 Q CB -0.909 27.547 28.738 -0.469 0.000 0.927 122 Q HN 0.495 nan 8.270 nan 0.000 0.450 123 G N 0.706 109.463 108.800 -0.071 0.000 2.432 123 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 123 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 123 G C 1.195 176.062 174.900 -0.055 0.000 1.135 123 G CA 0.874 45.904 45.100 -0.116 0.000 0.767 123 G HN 0.290 nan 8.290 nan 0.000 0.550 124 D N -0.066 120.369 120.400 0.058 0.000 2.234 124 D HA -0.038 4.601 4.640 -0.001 0.000 0.205 124 D C 2.613 178.966 176.300 0.089 0.000 0.962 124 D CA 0.993 55.047 54.000 0.091 0.000 0.855 124 D CB -0.079 40.813 40.800 0.153 0.000 0.951 124 D HN 0.223 nan 8.370 nan 0.000 0.500 125 S N -0.569 115.197 115.700 0.109 0.000 2.368 125 S HA -0.117 4.352 4.470 -0.001 0.000 0.224 125 S C 1.929 176.536 174.600 0.012 0.000 1.029 125 S CA 0.794 59.064 58.200 0.117 0.000 0.988 125 S CB -0.310 62.969 63.200 0.131 0.000 0.838 125 S HN 0.278 nan 8.310 nan 0.000 0.462 126 L N 1.810 122.888 121.223 -0.241 0.000 2.083 126 L HA 0.154 4.494 4.340 -0.001 0.000 0.209 126 L C 2.278 179.056 176.870 -0.153 0.000 1.083 126 L CA 2.267 56.842 54.840 -0.443 0.000 0.752 126 L CB -1.339 40.167 42.059 -0.922 0.000 0.899 126 L HN 0.349 nan 8.230 nan 0.000 0.433 127 G N -0.826 107.931 108.800 -0.070 0.000 2.440 127 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 127 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 127 G C 1.517 176.459 174.900 0.070 0.000 1.154 127 G CA 0.625 45.748 45.100 0.038 0.000 0.767 127 G HN 0.609 nan 8.290 nan 0.000 0.552 128 G N 0.113 108.951 108.800 0.063 0.000 2.446 128 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 128 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 128 G C 1.844 176.785 174.900 0.070 0.000 1.168 128 G CA 1.775 46.921 45.100 0.077 0.000 0.771 128 G HN 0.379 nan 8.290 nan 0.000 0.551 129 T N 1.240 115.832 114.554 0.063 0.000 2.720 129 T HA -0.106 4.243 4.350 -0.001 0.000 0.268 129 T C 2.525 177.235 174.700 0.017 0.000 1.037 129 T CA 1.306 63.441 62.100 0.058 0.000 1.144 129 T CB -0.182 68.745 68.868 0.098 0.000 0.864 129 T HN 0.030 nan 8.240 nan 0.000 0.444 130 M N 0.753 120.347 119.600 -0.011 0.000 2.159 130 M HA 0.025 4.505 4.480 -0.001 0.000 0.263 130 M C 2.253 178.579 176.300 0.044 0.000 1.063 130 M CA 1.375 56.623 55.300 -0.086 0.000 1.110 130 M CB -0.933 31.564 32.600 -0.171 0.000 1.374 130 M HN 0.209 nan 8.290 nan 0.000 0.411 131 R N -0.182 120.396 120.500 0.129 0.000 2.092 131 R HA -0.074 4.266 4.340 -0.001 0.000 0.231 131 R C 1.969 178.310 176.300 0.068 0.000 1.119 131 R CA 1.078 57.262 56.100 0.141 0.000 0.970 131 R CB -0.275 30.089 30.300 0.107 0.000 0.864 131 R HN 0.481 nan 8.270 nan 0.000 0.440 132 N N 0.664 119.391 118.700 0.044 0.000 2.216 132 N HA -0.087 4.652 4.740 -0.001 0.000 0.183 132 N C 1.876 177.389 175.510 0.004 0.000 1.017 132 N CA 1.049 54.113 53.050 0.025 0.000 0.861 132 N CB 0.033 38.540 38.487 0.033 0.000 0.986 132 N HN 0.208 nan 8.380 nan 0.000 0.428 133 I N 1.440 122.003 120.570 -0.011 0.000 2.226 133 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 133 I C 2.445 178.535 176.117 -0.045 0.000 1.100 133 I CA 0.778 62.051 61.300 -0.044 0.000 1.374 133 I CB -0.270 37.677 38.000 -0.088 0.000 1.057 133 I HN 0.046 nan 8.210 nan 0.000 0.413 134 A N 0.904 123.718 122.820 -0.010 0.000 1.908 134 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 134 A C 2.422 180.000 177.584 -0.010 0.000 1.181 134 A CA 2.057 54.110 52.037 0.027 0.000 0.627 134 A CB -1.471 17.618 19.000 0.148 0.000 0.818 134 A HN 0.475 nan 8.150 nan 0.000 0.445 135 G N -0.608 108.184 108.800 -0.013 0.000 2.421 135 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.216 135 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.216 135 G C 1.786 176.646 174.900 -0.067 0.000 1.171 135 G CA 1.557 46.636 45.100 -0.036 0.000 0.775 135 G HN 0.834 nan 8.290 nan 0.000 0.543 136 A N 0.614 123.395 122.820 -0.065 0.000 1.908 136 A HA 0.053 4.372 4.320 -0.001 0.000 0.218 136 A C 2.455 179.964 177.584 -0.126 0.000 1.181 136 A CA 1.400 53.381 52.037 -0.094 0.000 0.627 136 A CB -0.464 18.494 19.000 -0.068 0.000 0.818 136 A HN 0.358 nan 8.150 nan 0.000 0.445 137 L N -0.892 120.269 121.223 -0.105 0.000 2.083 137 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 137 L C 3.084 179.883 176.870 -0.119 0.000 1.083 137 L CA 0.974 55.745 54.840 -0.114 0.000 0.752 137 L CB -0.567 41.436 42.059 -0.093 0.000 0.899 137 L HN 0.460 nan 8.230 nan 0.000 0.433 138 A N -0.181 122.576 122.820 -0.105 0.000 1.877 138 A HA -0.288 4.032 4.320 -0.001 0.000 0.216 138 A C 2.276 179.774 177.584 -0.143 0.000 1.186 138 A CA 1.829 53.804 52.037 -0.104 0.000 0.620 138 A CB -0.626 18.325 19.000 -0.082 0.000 0.822 138 A HN 0.498 nan 8.150 nan 0.000 0.443 139 Q N -0.448 119.232 119.800 -0.199 0.000 2.096 139 Q HA -0.297 4.043 4.340 -0.001 0.000 0.204 139 Q C 2.134 177.933 176.000 -0.335 0.000 0.982 139 Q CA 2.135 57.721 55.803 -0.363 0.000 0.850 139 Q CB -0.266 28.176 28.738 -0.493 0.000 0.901 139 Q HN 0.777 nan 8.270 nan 0.000 0.422 140 Q N 0.151 119.802 119.800 -0.247 0.000 2.124 140 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 140 Q C 2.013 177.918 176.000 -0.157 0.000 0.977 140 Q CA 1.550 57.232 55.803 -0.202 0.000 0.850 140 Q CB -0.081 28.540 28.738 -0.194 0.000 0.901 140 Q HN 0.303 nan 8.270 nan 0.000 0.429 141 K N 0.551 120.867 120.400 -0.139 0.000 2.057 141 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 141 K C 1.993 178.540 176.600 -0.088 0.000 1.050 141 K CA 0.796 57.016 56.287 -0.112 0.000 0.935 141 K CB -0.045 32.394 32.500 -0.101 0.000 0.715 141 K HN 0.098 nan 8.250 nan 0.000 0.439 142 L N 1.058 122.239 121.223 -0.071 0.000 2.056 142 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 142 L C 1.953 178.833 176.870 0.016 0.000 1.078 142 L CA 1.933 56.766 54.840 -0.012 0.000 0.749 142 L CB -0.752 41.339 42.059 0.053 0.000 0.901 142 L HN 0.147 nan 8.230 nan 0.000 0.433 143 T N -0.712 113.853 114.554 0.019 0.000 2.746 143 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 143 T C 1.990 176.652 174.700 -0.063 0.000 1.039 143 T CA 1.494 63.619 62.100 0.043 0.000 1.142 143 T CB -0.248 68.647 68.868 0.046 0.000 0.866 143 T HN 0.205 nan 8.240 nan 0.000 0.444 144 R N 1.817 122.259 120.500 -0.096 0.000 2.091 144 R HA 0.013 4.353 4.340 -0.001 0.000 0.238 144 R C 2.346 178.580 176.300 -0.111 0.000 1.136 144 R CA 1.831 57.858 56.100 -0.122 0.000 0.959 144 R CB -0.989 29.230 30.300 -0.134 0.000 0.856 144 R HN 0.358 nan 8.270 nan 0.000 0.437 145 A N 0.453 123.217 122.820 -0.093 0.000 1.933 145 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 145 A C 2.153 179.668 177.584 -0.114 0.000 1.175 145 A CA 1.440 53.423 52.037 -0.090 0.000 0.628 145 A CB -0.443 18.513 19.000 -0.073 0.000 0.814 145 A HN 0.303 nan 8.150 nan 0.000 0.444 146 I N 0.719 121.215 120.570 -0.124 0.000 2.233 146 I HA -0.209 3.961 4.170 -0.001 0.000 0.243 146 I C 2.609 178.560 176.117 -0.277 0.000 1.093 146 I CA 1.704 62.883 61.300 -0.201 0.000 1.380 146 I CB -1.003 36.899 38.000 -0.163 0.000 1.067 146 I HN 0.577 nan 8.210 nan 0.000 0.413 147 I N -1.621 118.787 120.570 -0.271 0.000 2.394 147 I HA -0.164 4.006 4.170 -0.001 0.000 0.251 147 I C 2.520 178.550 176.117 -0.145 0.000 1.136 147 I CA 1.227 62.327 61.300 -0.333 0.000 1.425 147 I CB -0.625 37.148 38.000 -0.378 0.000 1.079 147 I HN -0.038 nan 8.210 nan 0.000 0.425 148 S N 1.625 117.256 115.700 -0.116 0.000 2.368 148 S HA -0.024 4.445 4.470 -0.001 0.000 0.224 148 S C 2.366 176.922 174.600 -0.074 0.000 1.029 148 S CA 1.359 59.518 58.200 -0.069 0.000 0.988 148 S CB -0.399 62.759 63.200 -0.070 0.000 0.838 148 S HN 0.688 nan 8.310 nan 0.000 0.462 149 A N 1.548 124.300 122.820 -0.114 0.000 1.883 149 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 149 A C 2.121 179.628 177.584 -0.129 0.000 1.186 149 A CA 1.377 53.340 52.037 -0.123 0.000 0.624 149 A CB -0.813 18.087 19.000 -0.167 0.000 0.822 149 A HN 0.457 nan 8.150 nan 0.000 0.444 150 L N -0.678 120.446 121.223 -0.165 0.000 2.056 150 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 150 L C 2.190 179.067 176.870 0.012 0.000 1.078 150 L CA 1.432 56.207 54.840 -0.109 0.000 0.749 150 L CB -0.642 41.362 42.059 -0.091 0.000 0.901 150 L HN 0.292 nan 8.230 nan 0.000 0.433 151 D N 0.324 120.751 120.400 0.045 0.000 2.097 151 D HA -0.160 4.479 4.640 -0.001 0.000 0.195 151 D C 2.232 178.545 176.300 0.021 0.000 0.989 151 D CA 1.389 55.426 54.000 0.063 0.000 0.827 151 D CB -0.169 40.671 40.800 0.068 0.000 0.966 151 D HN 0.273 nan 8.370 nan 0.000 0.456 152 I N 0.832 121.400 120.570 -0.003 0.000 2.454 152 I HA -0.189 3.980 4.170 -0.001 0.000 0.254 152 I C 2.051 178.162 176.117 -0.009 0.000 1.156 152 I CA 0.878 62.174 61.300 -0.008 0.000 1.433 152 I CB -0.049 37.939 38.000 -0.019 0.000 1.082 152 I HN -0.083 nan 8.210 nan 0.000 0.432 153 A N 0.044 122.854 122.820 -0.016 0.000 2.251 153 A HA 0.030 4.349 4.320 -0.001 0.000 0.209 153 A C 1.029 178.614 177.584 0.001 0.000 1.187 153 A CA 0.197 52.224 52.037 -0.015 0.000 0.823 153 A CB -0.421 18.556 19.000 -0.038 0.000 0.846 153 A HN 0.519 nan 8.150 nan 0.000 0.486 154 N N -0.886 117.821 118.700 0.012 0.000 2.738 154 N HA -0.159 4.581 4.740 -0.001 0.000 0.249 154 N C -0.852 174.678 175.510 0.033 0.000 1.047 154 N CA 0.739 53.802 53.050 0.022 0.000 0.707 154 N CB -1.804 36.692 38.487 0.015 0.000 0.937 154 N HN 0.519 nan 8.380 nan 0.000 0.545 155 I N 1.057 121.656 120.570 0.049 0.000 2.382 155 I HA 0.391 4.561 4.170 -0.001 0.000 0.286 155 I C -1.739 174.459 176.117 0.135 0.000 1.002 155 I CA -1.897 59.448 61.300 0.076 0.000 1.135 155 I CB 1.690 39.721 38.000 0.052 0.000 1.288 155 I HN 0.025 nan 8.210 nan 0.000 0.448 156 P HA 0.188 nan 4.420 nan 0.000 0.273 156 P C -1.516 175.930 177.300 0.243 0.000 1.250 156 P CA 0.140 63.289 63.100 0.081 0.000 0.793 156 P CB 0.588 32.309 31.700 0.036 0.000 1.011 157 Y N -3.315 117.100 120.300 0.190 0.000 2.656 157 Y HA 0.670 5.220 4.550 -0.001 0.000 0.334 157 Y C -1.027 175.065 175.900 0.321 0.000 1.179 157 Y CA -1.314 56.952 58.100 0.276 0.000 1.050 157 Y CB 1.006 39.647 38.460 0.301 0.000 1.308 157 Y HN 0.174 nan 8.280 nan 0.000 0.456 158 K N 1.765 122.547 120.400 0.636 0.000 2.281 158 K HA 0.528 4.847 4.320 -0.001 0.000 0.242 158 K C -1.468 175.743 176.600 1.019 0.000 0.971 158 K CA -0.763 55.919 56.287 0.658 0.000 0.834 158 K CB 2.303 35.086 32.500 0.472 0.000 1.181 158 K HN 0.847 nan 8.250 nan 0.000 0.435 159 W N 1.535 123.196 121.300 0.602 0.000 3.031 159 W HA 0.549 5.208 4.660 -0.001 0.000 0.337 159 W C -2.130 174.359 176.519 -0.051 0.000 1.187 159 W CA -1.128 56.468 57.345 0.417 0.000 1.166 159 W CB 0.228 29.911 29.460 0.372 0.000 1.437 159 W HN 0.322 nan 8.180 nan 0.000 0.551 160 L N 3.346 124.264 121.223 -0.509 0.000 2.305 160 L HA 0.328 4.667 4.340 -0.001 0.000 0.284 160 L C -0.188 176.455 176.870 -0.378 0.000 1.013 160 L CA -0.203 54.086 54.840 -0.919 0.000 0.819 160 L CB 0.907 42.143 42.059 -1.372 0.000 1.227 160 L HN 0.364 nan 8.230 nan 0.000 0.417 161 D N 1.774 121.876 120.400 -0.496 0.000 2.343 161 D HA 0.043 4.683 4.640 -0.001 0.000 0.255 161 D C 1.051 177.401 176.300 0.085 0.000 1.187 161 D CA 0.370 54.271 54.000 -0.164 0.000 0.875 161 D CB 1.413 42.016 40.800 -0.328 0.000 1.136 161 D HN 0.699 nan 8.370 nan 0.000 0.469 162 S N 3.827 119.680 115.700 0.255 0.000 2.481 162 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 162 S C 1.663 176.405 174.600 0.236 0.000 0.996 162 S CA 0.359 58.785 58.200 0.376 0.000 0.942 162 S CB 0.103 63.501 63.200 0.330 0.000 0.768 162 S HN 0.459 nan 8.310 nan 0.000 0.520 163 R N 1.046 121.576 120.500 0.049 0.000 2.096 163 R HA 0.104 4.444 4.340 -0.001 0.000 0.235 163 R C -0.135 176.085 176.300 -0.133 0.000 1.127 163 R CA 1.314 57.349 56.100 -0.109 0.000 0.968 163 R CB -0.164 29.939 30.300 -0.328 0.000 0.861 163 R HN 0.372 nan 8.270 nan 0.000 0.440 164 D N -0.215 120.086 120.400 -0.165 0.000 2.344 164 D HA 0.101 4.740 4.640 -0.001 0.000 0.239 164 D C 0.073 176.117 176.300 -0.426 0.000 1.064 164 D CA -0.345 53.517 54.000 -0.231 0.000 0.829 164 D CB 1.344 42.029 40.800 -0.192 0.000 1.129 164 D HN -0.282 nan 8.370 nan 0.000 0.506 165 K N 2.441 122.541 120.400 -0.500 0.000 2.585 165 K HA -0.084 4.235 4.320 -0.001 0.000 0.194 165 K C 1.346 177.457 176.600 -0.816 0.000 1.037 165 K CA 0.561 56.342 56.287 -0.843 0.000 0.964 165 K CB -0.039 32.210 32.500 -0.418 0.000 0.787 165 K HN 0.481 nan 8.250 nan 0.000 0.488 166 K N -0.396 119.717 120.400 -0.480 0.000 2.097 166 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 166 K C -0.140 176.366 176.600 -0.157 0.000 1.049 166 K CA 0.483 56.617 56.287 -0.254 0.000 0.933 166 K CB -0.371 32.034 32.500 -0.159 0.000 0.717 166 K HN 0.041 nan 8.250 nan 0.000 0.442 167 Y N 0.273 120.509 120.300 -0.107 0.000 3.125 167 Y HA -0.227 4.323 4.550 -0.001 0.000 0.200 167 Y C 0.972 176.793 175.900 -0.131 0.000 1.373 167 Y CA 0.834 58.848 58.100 -0.143 0.000 1.180 167 Y CB -2.666 35.753 38.460 -0.067 0.000 1.381 167 Y HN 0.178 nan 8.280 nan 0.000 0.501 168 T N -2.113 112.425 114.554 -0.026 0.000 3.074 168 T HA 0.069 4.419 4.350 -0.001 0.000 0.258 168 T C 0.372 175.060 174.700 -0.020 0.000 0.891 168 T CA 0.327 62.440 62.100 0.022 0.000 0.867 168 T CB 0.061 68.952 68.868 0.038 0.000 1.261 168 T HN 0.199 nan 8.240 nan 0.000 0.537 169 N N 2.003 120.614 118.700 -0.148 0.000 2.671 169 N HA 0.109 4.848 4.740 -0.001 0.000 0.274 169 N C -1.266 174.087 175.510 -0.263 0.000 1.188 169 N CA -0.177 52.777 53.050 -0.159 0.000 1.065 169 N CB -0.398 37.973 38.487 -0.194 0.000 1.415 169 N HN 0.379 nan 8.380 nan 0.000 0.511 170 W N 3.273 124.501 121.300 -0.119 0.000 2.304 170 W HA 0.277 4.936 4.660 -0.001 0.000 0.313 170 W C 0.479 176.906 176.519 -0.155 0.000 1.323 170 W CA -0.431 56.837 57.345 -0.128 0.000 1.223 170 W CB 0.458 29.888 29.460 -0.050 0.000 1.237 170 W HN 0.187 nan 8.180 nan 0.000 0.535 171 M N 2.920 122.457 119.600 -0.104 0.000 2.598 171 M HA 0.255 4.735 4.480 -0.001 0.000 0.317 171 M C -0.238 176.174 176.300 0.187 0.000 1.179 171 M CA -0.964 54.285 55.300 -0.085 0.000 0.936 171 M CB 1.296 33.677 32.600 -0.365 0.000 1.713 171 M HN 0.183 nan 8.290 nan 0.000 0.460 172 D N 2.561 123.087 120.400 0.209 0.000 2.414 172 D HA 0.030 4.669 4.640 -0.001 0.000 0.242 172 D C -0.145 176.348 176.300 0.322 0.000 1.129 172 D CA 0.157 54.291 54.000 0.223 0.000 0.885 172 D CB 0.791 41.666 40.800 0.125 0.000 1.198 172 D HN 0.416 nan 8.370 nan 0.000 0.437 173 K N 3.140 123.602 120.400 0.103 0.000 2.524 173 K HA 0.043 4.363 4.320 -0.001 0.000 0.279 173 K C -2.341 174.239 176.600 -0.033 0.000 0.993 173 K CA -0.811 55.376 56.287 -0.165 0.000 1.030 173 K CB 0.371 32.313 32.500 -0.930 0.000 0.891 173 K HN 0.123 nan 8.250 nan 0.000 0.488 174 P HA 0.087 nan 4.420 nan 0.000 0.276 174 P C 0.014 177.308 177.300 -0.011 0.000 1.252 174 P CA -0.294 62.827 63.100 0.035 0.000 0.802 174 P CB 0.885 32.616 31.700 0.052 0.000 1.035 175 E N 0.233 120.438 120.200 0.008 0.000 2.097 175 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 175 E C 0.152 176.755 176.600 0.006 0.000 1.000 175 E CA 1.541 57.941 56.400 0.001 0.000 0.804 175 E CB -0.299 29.406 29.700 0.009 0.000 0.740 175 E HN 0.359 nan 8.360 nan 0.000 0.454 176 D N -0.059 120.352 120.400 0.018 0.000 2.414 176 D HA 0.057 4.697 4.640 -0.001 0.000 0.232 176 D C -0.992 175.333 176.300 0.042 0.000 1.070 176 D CA -0.447 53.575 54.000 0.038 0.000 0.839 176 D CB 0.977 41.800 40.800 0.040 0.000 1.079 176 D HN 0.110 nan 8.370 nan 0.000 0.521 177 D N 2.633 123.057 120.400 0.040 0.000 2.434 177 D HA -0.024 4.615 4.640 -0.001 0.000 0.232 177 D C 0.333 176.641 176.300 0.013 0.000 1.166 177 D CA -0.582 53.417 54.000 -0.001 0.000 0.830 177 D CB -0.963 39.860 40.800 0.037 0.000 0.960 177 D HN 0.277 nan 8.370 nan 0.000 0.497 178 Y N 2.262 122.532 120.300 -0.050 0.000 2.865 178 Y HA -0.090 4.460 4.550 -0.001 0.000 0.338 178 Y C 0.905 176.763 175.900 -0.071 0.000 1.269 178 Y CA 0.857 58.927 58.100 -0.050 0.000 1.585 178 Y CB 0.146 38.585 38.460 -0.034 0.000 1.224 178 Y HN 0.211 nan 8.280 nan 0.000 0.554 179 E N 2.957 122.907 120.200 -0.417 0.000 2.883 179 E HA -0.356 3.993 4.350 -0.001 0.000 0.271 179 E C 1.108 177.585 176.600 -0.205 0.000 1.049 179 E CA 0.680 56.889 56.400 -0.319 0.000 0.817 179 E CB -1.222 28.329 29.700 -0.248 0.000 1.407 179 E HN 0.878 nan 8.360 nan 0.000 0.434 180 L N 1.106 122.202 121.223 -0.212 0.000 2.131 180 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 180 L C 2.604 179.328 176.870 -0.244 0.000 1.092 180 L CA 2.121 56.771 54.840 -0.317 0.000 0.759 180 L CB -0.198 41.603 42.059 -0.429 0.000 0.903 180 L HN 0.275 nan 8.230 nan 0.000 0.435 181 E N -1.080 119.001 120.200 -0.199 0.000 2.267 181 E HA -0.244 4.105 4.350 -0.001 0.000 0.197 181 E C 1.619 178.113 176.600 -0.176 0.000 0.998 181 E CA 1.792 58.102 56.400 -0.150 0.000 0.830 181 E CB -0.945 28.657 29.700 -0.163 0.000 0.751 181 E HN 0.485 nan 8.360 nan 0.000 0.491 182 T N 0.086 114.474 114.554 -0.277 0.000 2.881 182 T HA -0.078 4.272 4.350 -0.001 0.000 0.270 182 T C 0.359 174.699 174.700 -0.599 0.000 1.068 182 T CA 1.119 62.923 62.100 -0.494 0.000 1.131 182 T CB -0.198 68.256 68.868 -0.689 0.000 0.871 182 T HN 0.173 nan 8.240 nan 0.000 0.479 183 F N 0.319 120.303 119.950 0.057 0.000 2.815 183 F HA 0.569 5.096 4.527 -0.001 0.000 0.323 183 F C 0.521 176.500 175.800 0.299 0.000 1.151 183 F CA -1.609 56.493 58.000 0.171 0.000 1.191 183 F CB 0.068 39.212 39.000 0.241 0.000 1.069 183 F HN -0.046 nan 8.300 nan 0.000 0.514 184 A N 0.641 123.679 122.820 0.363 0.000 2.260 184 A HA 0.492 4.811 4.320 -0.001 0.000 0.308 184 A C 1.292 179.049 177.584 0.289 0.000 1.254 184 A CA -0.352 51.933 52.037 0.414 0.000 0.874 184 A CB 0.792 19.997 19.000 0.341 0.000 1.153 184 A HN 0.275 nan 8.150 nan 0.000 0.527 185 K N 2.551 123.079 120.400 0.213 0.000 2.314 185 K HA 0.297 4.617 4.320 -0.001 0.000 0.198 185 K C 0.623 177.328 176.600 0.175 0.000 1.045 185 K CA 1.241 57.597 56.287 0.114 0.000 0.988 185 K CB 0.259 32.643 32.500 -0.193 0.000 0.783 185 K HN 0.859 nan 8.250 nan 0.000 0.484 186 G N -0.088 108.800 108.800 0.147 0.000 2.677 186 G HA2 0.563 4.522 3.960 -0.001 0.000 0.291 186 G HA3 0.563 4.522 3.960 -0.001 0.000 0.291 186 G C -1.826 173.357 174.900 0.472 0.000 1.435 186 G CA -0.698 44.566 45.100 0.273 0.000 0.826 186 G HN -0.005 nan 8.290 nan 0.000 0.491 187 I N 0.325 121.274 120.570 0.631 0.000 2.656 187 I HA 0.621 4.790 4.170 -0.001 0.000 0.292 187 I C -0.531 175.940 176.117 0.590 0.000 1.144 187 I CA -0.871 60.831 61.300 0.670 0.000 1.038 187 I CB 1.660 39.901 38.000 0.402 0.000 1.244 187 I HN 0.474 nan 8.210 nan 0.000 0.420 188 S N 5.632 121.648 115.700 0.528 0.000 2.538 188 S HA 0.846 5.315 4.470 -0.001 0.000 0.288 188 S C -1.505 173.279 174.600 0.305 0.000 1.108 188 S CA -0.439 57.789 58.200 0.047 0.000 0.971 188 S CB 1.279 64.228 63.200 -0.417 0.000 1.041 188 S HN 0.582 nan 8.310 nan 0.000 0.483 189 W N 1.396 122.721 121.300 0.043 0.000 3.018 189 W HA 0.767 5.426 4.660 -0.001 0.000 0.352 189 W C -1.571 174.949 176.519 0.002 0.000 1.230 189 W CA -0.874 56.510 57.345 0.066 0.000 1.162 189 W CB 0.539 30.046 29.460 0.078 0.000 1.483 189 W HN 0.435 nan 8.180 nan 0.000 0.584 190 T N 3.303 117.991 114.554 0.224 0.000 2.879 190 T HA 0.565 4.914 4.350 -0.001 0.000 0.290 190 T C -1.561 173.216 174.700 0.128 0.000 0.993 190 T CA -0.462 61.646 62.100 0.012 0.000 0.975 190 T CB 1.084 69.907 68.868 -0.075 0.000 0.981 190 T HN 0.460 nan 8.240 nan 0.000 0.439 191 I N 3.840 124.458 120.570 0.081 0.000 2.534 191 I HA 0.335 4.505 4.170 -0.001 0.000 0.288 191 I C -0.432 175.683 176.117 -0.005 0.000 1.077 191 I CA -0.530 60.823 61.300 0.088 0.000 1.051 191 I CB 1.632 39.742 38.000 0.183 0.000 1.234 191 I HN 0.742 nan 8.210 nan 0.000 0.425 192 N N 5.506 124.199 118.700 -0.012 0.000 2.727 192 N HA -0.228 4.511 4.740 -0.001 0.000 0.249 192 N C 1.032 176.505 175.510 -0.062 0.000 1.048 192 N CA 1.163 54.197 53.050 -0.026 0.000 0.714 192 N CB -1.088 37.392 38.487 -0.011 0.000 0.959 192 N HN 1.159 nan 8.380 nan 0.000 0.544 193 G N -0.996 107.739 108.800 -0.107 0.000 2.284 193 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.247 193 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.247 193 G C 0.000 174.688 174.900 -0.353 0.000 1.012 193 G CA 0.776 45.778 45.100 -0.163 0.000 0.618 193 G HN 0.604 nan 8.290 nan 0.000 0.521 194 K N 1.870 122.099 120.400 -0.285 0.000 2.276 194 K HA 0.494 4.813 4.320 -0.001 0.000 0.283 194 K C -0.379 175.921 176.600 -0.500 0.000 1.044 194 K CA -0.457 55.646 56.287 -0.306 0.000 0.944 194 K CB 0.684 33.102 32.500 -0.138 0.000 1.012 194 K HN 0.485 nan 8.250 nan 0.000 0.472 195 H N 3.062 122.046 119.070 -0.143 0.000 2.489 195 H HA 0.321 4.876 4.556 -0.001 0.000 0.322 195 H C -0.090 175.022 175.328 -0.361 0.000 1.091 195 H CA -0.739 55.169 56.048 -0.233 0.000 1.291 195 H CB 0.993 30.635 29.762 -0.201 0.000 1.436 195 H HN 0.267 nan 8.280 nan 0.000 0.480 196 R N 1.964 122.122 120.500 -0.571 0.000 2.621 196 R HA 0.388 4.728 4.340 -0.001 0.000 0.292 196 R C -0.682 175.024 176.300 -0.990 0.000 0.969 196 R CA -0.716 54.883 56.100 -0.835 0.000 0.887 196 R CB 2.002 31.584 30.300 -1.196 0.000 1.180 196 R HN 0.566 nan 8.270 nan 0.000 0.450 197 T N 2.934 117.130 114.554 -0.596 0.000 2.847 197 T HA 0.361 4.711 4.350 -0.001 0.000 0.291 197 T C -0.569 174.061 174.700 -0.118 0.000 0.998 197 T CA -0.571 61.291 62.100 -0.396 0.000 0.967 197 T CB 1.440 70.116 68.868 -0.319 0.000 0.954 197 T HN 0.311 nan 8.240 nan 0.000 0.441 198 L N 4.824 126.014 121.223 -0.055 0.000 2.275 198 L HA 0.725 5.064 4.340 -0.001 0.000 0.288 198 L C -0.778 176.136 176.870 0.074 0.000 1.046 198 L CA -0.189 54.665 54.840 0.023 0.000 0.805 198 L CB 0.572 42.713 42.059 0.136 0.000 1.193 198 L HN 0.529 nan 8.230 nan 0.000 0.426 199 M N 4.491 124.086 119.600 -0.009 0.000 2.518 199 M HA 0.376 4.855 4.480 -0.001 0.000 0.300 199 M C -1.409 174.792 176.300 -0.165 0.000 1.175 199 M CA -0.356 54.966 55.300 0.036 0.000 0.890 199 M CB 2.096 34.876 32.600 0.300 0.000 1.710 199 M HN 0.403 nan 8.290 nan 0.000 0.453 200 Y N 1.011 121.358 120.300 0.079 0.000 2.420 200 Y HA 0.357 4.907 4.550 -0.001 0.000 0.334 200 Y C 0.570 176.493 175.900 0.038 0.000 1.094 200 Y CA -0.498 57.633 58.100 0.051 0.000 1.126 200 Y CB 0.953 39.431 38.460 0.031 0.000 1.217 200 Y HN 0.719 nan 8.280 nan 0.000 0.462 201 N N 1.633 120.465 118.700 0.220 0.000 2.642 201 N HA -0.199 4.541 4.740 -0.001 0.000 0.269 201 N C -1.469 174.122 175.510 0.134 0.000 1.073 201 N CA 0.612 53.753 53.050 0.151 0.000 0.748 201 N CB -0.851 37.715 38.487 0.131 0.000 0.894 201 N HN 0.334 nan 8.380 nan 0.000 0.548 202 I N 0.667 121.329 120.570 0.153 0.000 2.441 202 I HA 0.202 4.371 4.170 -0.001 0.000 0.295 202 I C 0.862 177.087 176.117 0.179 0.000 0.994 202 I CA -0.765 60.646 61.300 0.185 0.000 1.144 202 I CB 1.621 39.787 38.000 0.276 0.000 1.314 202 I HN 0.010 nan 8.210 nan 0.000 0.445 203 T N 5.384 120.041 114.554 0.171 0.000 2.779 203 T HA 0.307 4.656 4.350 -0.001 0.000 0.296 203 T C 0.027 174.839 174.700 0.186 0.000 0.938 203 T CA -0.267 61.922 62.100 0.148 0.000 1.119 203 T CB 0.237 69.179 68.868 0.124 0.000 0.891 203 T HN 0.236 nan 8.240 nan 0.000 0.526 204 V N 4.905 124.909 119.914 0.149 0.000 2.334 204 V HA 0.099 4.218 4.120 -0.001 0.000 0.267 204 V C 1.710 177.857 176.094 0.090 0.000 1.040 204 V CA -0.321 62.058 62.300 0.132 0.000 0.866 204 V CB 0.532 32.365 31.823 0.017 0.000 1.019 204 V HN 1.163 nan 8.190 nan 0.000 0.468 205 S N 5.163 120.932 115.700 0.114 0.000 2.406 205 S HA -0.298 4.171 4.470 -0.001 0.000 0.242 205 S C 1.653 176.242 174.600 -0.018 0.000 1.079 205 S CA 1.878 60.115 58.200 0.062 0.000 1.133 205 S CB -0.569 62.688 63.200 0.095 0.000 1.005 205 S HN 0.590 nan 8.310 nan 0.000 0.443 206 L N 1.105 122.262 121.223 -0.110 0.000 2.072 206 L HA -0.017 4.322 4.340 -0.001 0.000 0.205 206 L C 2.662 179.472 176.870 -0.099 0.000 1.079 206 L CA 1.347 56.059 54.840 -0.213 0.000 0.752 206 L CB -0.478 41.213 42.059 -0.614 0.000 0.906 206 L HN 0.393 nan 8.230 nan 0.000 0.436 207 V N -2.994 116.922 119.914 0.002 0.000 2.951 207 V HA -0.027 4.092 4.120 -0.001 0.000 0.255 207 V C 1.000 177.113 176.094 0.031 0.000 1.088 207 V CA 0.250 62.576 62.300 0.043 0.000 1.109 207 V CB -0.701 31.178 31.823 0.094 0.000 0.724 207 V HN 0.431 nan 8.190 nan 0.000 0.471 208 K N -0.024 120.395 120.400 0.032 0.000 3.096 208 K HA -0.162 4.157 4.320 -0.001 0.000 0.266 208 K C -0.225 176.403 176.600 0.047 0.000 1.043 208 K CA 0.678 56.988 56.287 0.038 0.000 0.758 208 K CB -0.887 31.628 32.500 0.026 0.000 1.260 208 K HN 0.506 nan 8.250 nan 0.000 0.481 209 K N 0.216 120.650 120.400 0.056 0.000 2.477 209 K HA 0.285 4.604 4.320 -0.001 0.000 0.255 209 K C -0.580 176.062 176.600 0.070 0.000 0.952 209 K CA -0.896 55.425 56.287 0.057 0.000 0.826 209 K CB 1.485 34.014 32.500 0.048 0.000 1.331 209 K HN 0.071 nan 8.250 nan 0.000 0.437 210 N N 0.998 119.741 118.700 0.072 0.000 2.530 210 N HA 0.225 4.964 4.740 -0.001 0.000 0.273 210 N C -1.094 174.463 175.510 0.078 0.000 1.173 210 N CA 0.009 53.110 53.050 0.085 0.000 0.967 210 N CB 0.924 39.461 38.487 0.083 0.000 1.109 210 N HN 0.120 nan 8.380 nan 0.000 0.453 211 V N 2.569 122.536 119.914 0.088 0.000 2.656 211 V HA 0.126 4.246 4.120 -0.001 0.000 0.307 211 V C 0.547 176.699 176.094 0.096 0.000 1.051 211 V CA -0.750 61.594 62.300 0.074 0.000 0.893 211 V CB 1.960 33.806 31.823 0.039 0.000 0.999 211 V HN 0.639 nan 8.190 nan 0.000 0.426 212 D N 2.451 122.911 120.400 0.100 0.000 2.104 212 D HA -0.028 4.611 4.640 -0.001 0.000 0.194 212 D C 0.427 176.841 176.300 0.189 0.000 0.994 212 D CA 2.002 56.087 54.000 0.142 0.000 0.830 212 D CB 0.286 41.158 40.800 0.120 0.000 0.959 212 D HN 0.468 nan 8.370 nan 0.000 0.452 213 I N 0.330 120.961 120.570 0.101 0.000 2.466 213 I HA 0.224 4.393 4.170 -0.001 0.000 0.289 213 I C -0.956 175.125 176.117 -0.060 0.000 1.026 213 I CA -0.497 60.806 61.300 0.006 0.000 1.078 213 I CB 2.459 40.481 38.000 0.036 0.000 1.249 213 I HN -0.136 nan 8.210 nan 0.000 0.429 214 C N 6.302 125.517 119.300 -0.141 0.000 2.396 214 C HA 0.628 5.087 4.460 -0.001 0.000 0.321 214 C C -0.477 174.271 174.990 -0.404 0.000 1.233 214 C CA -0.651 58.208 59.018 -0.265 0.000 1.440 214 C CB 1.400 28.971 27.740 -0.280 0.000 2.110 214 C HN 0.551 nan 8.230 nan 0.000 0.473 215 L N 3.641 124.603 121.223 -0.436 0.000 2.305 215 L HA 0.728 5.068 4.340 -0.001 0.000 0.284 215 L C -1.090 175.452 176.870 -0.548 0.000 1.013 215 L CA -0.008 54.613 54.840 -0.364 0.000 0.819 215 L CB 0.255 42.197 42.059 -0.195 0.000 1.227 215 L HN 0.558 nan 8.230 nan 0.000 0.417 216 F N 3.011 122.810 119.950 -0.251 0.000 2.422 216 F HA 0.385 4.912 4.527 -0.001 0.000 0.333 216 F C 0.679 176.319 175.800 -0.266 0.000 1.095 216 F CA -0.608 57.216 58.000 -0.293 0.000 1.038 216 F CB 1.092 39.893 39.000 -0.332 0.000 1.156 216 F HN 0.528 nan 8.300 nan 0.000 0.483 217 N N 3.270 121.964 118.700 -0.009 0.000 2.868 217 N HA 0.319 5.058 4.740 -0.001 0.000 0.252 217 N C -1.423 174.060 175.510 -0.044 0.000 1.130 217 N CA -0.167 52.853 53.050 -0.050 0.000 1.026 217 N CB 0.287 38.759 38.487 -0.024 0.000 1.335 217 N HN 0.736 nan 8.380 nan 0.000 0.516 218 C N 3.423 122.667 119.300 -0.093 0.000 3.234 218 C HA 0.311 4.770 4.460 -0.001 0.000 0.439 218 C C -0.459 174.392 174.990 -0.232 0.000 0.946 218 C CA -1.013 57.916 59.018 -0.148 0.000 1.193 218 C CB 0.209 27.840 27.740 -0.181 0.000 1.579 218 C HN 0.632 nan 8.230 nan 0.000 0.614 219 E N 3.448 123.502 120.200 -0.243 0.000 2.422 219 E HA 0.380 4.729 4.350 -0.001 0.000 0.260 219 E C -2.066 174.278 176.600 -0.427 0.000 1.108 219 E CA -0.940 55.280 56.400 -0.301 0.000 0.943 219 E CB -0.309 29.188 29.700 -0.339 0.000 0.961 219 E HN 0.603 nan 8.360 nan 0.000 0.443 231 Q N -1.062 118.840 119.800 0.169 0.000 2.451 231 Q HA -0.135 4.204 4.340 -0.001 0.000 0.334 231 Q C -2.267 173.934 176.000 0.335 0.000 1.462 231 Q CA 0.922 56.824 55.803 0.165 0.000 0.876 231 Q CB -1.322 27.474 28.738 0.097 0.000 1.125 231 Q HN 0.426 nan 8.270 nan 0.000 0.358 232 P HA -0.207 nan 4.420 nan 0.000 0.219 232 P C 1.391 179.027 177.300 0.559 0.000 1.146 232 P CA 1.668 65.018 63.100 0.416 0.000 0.808 232 P CB 0.112 31.730 31.700 -0.137 0.000 0.779 233 E N -0.331 120.055 120.200 0.310 0.000 2.482 233 E HA -0.129 4.221 4.350 -0.001 0.000 0.196 233 E C 1.030 177.763 176.600 0.222 0.000 1.047 233 E CA 0.975 57.522 56.400 0.244 0.000 0.869 233 E CB -0.480 29.300 29.700 0.134 0.000 0.836 233 E HN 0.098 nan 8.360 nan 0.000 0.520 234 K N 0.512 121.055 120.400 0.239 0.000 2.487 234 K HA 0.070 4.389 4.320 -0.001 0.000 0.192 234 K C -0.327 176.309 176.600 0.061 0.000 1.027 234 K CA 0.029 56.388 56.287 0.120 0.000 1.054 234 K CB -0.399 32.146 32.500 0.075 0.000 0.824 234 K HN 0.206 nan 8.250 nan 0.000 0.510 235 Y N 0.737 121.107 120.300 0.117 0.000 2.504 235 Y HA 0.114 4.663 4.550 -0.001 0.000 0.351 235 Y C 1.435 177.269 175.900 -0.110 0.000 0.988 235 Y CA -0.235 57.817 58.100 -0.080 0.000 1.239 235 Y CB 0.457 38.872 38.460 -0.074 0.000 1.128 235 Y HN -0.186 nan 8.280 nan 0.000 0.525 236 L N 3.215 124.404 121.223 -0.056 0.000 2.162 236 L HA 0.127 4.466 4.340 -0.001 0.000 0.205 236 L C 0.177 177.003 176.870 -0.074 0.000 1.086 236 L CA 0.705 55.510 54.840 -0.060 0.000 0.778 236 L CB 0.279 42.276 42.059 -0.103 0.000 0.928 236 L HN 0.501 nan 8.230 nan 0.000 0.446 237 L N -0.387 120.768 121.223 -0.115 0.000 2.506 237 L HA 0.538 4.877 4.340 -0.001 0.000 0.257 237 L C -1.937 174.862 176.870 -0.118 0.000 0.964 237 L CA -0.575 54.213 54.840 -0.088 0.000 0.836 237 L CB 2.189 44.211 42.059 -0.061 0.000 1.384 237 L HN -0.182 nan 8.230 nan 0.000 0.410 238 L N 3.797 124.960 121.223 -0.101 0.000 2.410 238 L HA 0.911 5.250 4.340 -0.001 0.000 0.270 238 L C -0.202 176.660 176.870 -0.013 0.000 0.983 238 L CA -0.426 54.353 54.840 -0.103 0.000 0.822 238 L CB 2.023 43.949 42.059 -0.223 0.000 1.285 238 L HN 0.744 nan 8.230 nan 0.000 0.409 239 G N 1.003 109.816 108.800 0.022 0.000 2.690 239 G HA2 0.643 4.602 3.960 -0.001 0.000 0.293 239 G HA3 0.643 4.602 3.960 -0.001 0.000 0.293 239 G C -1.834 173.121 174.900 0.091 0.000 1.399 239 G CA -0.285 44.863 45.100 0.080 0.000 0.890 239 G HN 0.354 nan 8.290 nan 0.000 0.485 240 E N -0.535 119.745 120.200 0.133 0.000 2.179 240 E HA 0.627 4.977 4.350 -0.001 0.000 0.275 240 E C -1.077 175.510 176.600 -0.022 0.000 0.945 240 E CA -0.638 55.841 56.400 0.132 0.000 0.792 240 E CB 2.008 31.888 29.700 0.299 0.000 1.125 240 E HN 0.438 nan 8.360 nan 0.000 0.397 241 L N 3.548 124.752 121.223 -0.032 0.000 2.372 241 L HA 0.513 4.853 4.340 -0.001 0.000 0.274 241 L C -1.492 175.320 176.870 -0.095 0.000 0.988 241 L CA -0.431 54.339 54.840 -0.118 0.000 0.833 241 L CB 1.061 43.108 42.059 -0.021 0.000 1.236 241 L HN 0.222 nan 8.230 nan 0.000 0.410 242 K N 4.431 124.732 120.400 -0.164 0.000 2.425 242 K HA 0.484 4.803 4.320 -0.001 0.000 0.259 242 K C 0.607 177.183 176.600 -0.039 0.000 0.978 242 K CA -0.144 56.125 56.287 -0.031 0.000 0.883 242 K CB 1.881 34.456 32.500 0.125 0.000 1.110 242 K HN 0.848 nan 8.250 nan 0.000 0.436 243 G N 1.823 110.604 108.800 -0.033 0.000 3.141 243 G HA2 0.025 3.984 3.960 -0.001 0.000 0.218 243 G HA3 0.025 3.984 3.960 -0.001 0.000 0.218 243 G C 0.648 175.540 174.900 -0.012 0.000 1.170 243 G CA -0.228 44.851 45.100 -0.035 0.000 0.769 243 G HN 0.566 nan 8.290 nan 0.000 0.546 244 G N 0.133 108.943 108.800 0.017 0.000 2.432 244 G HA2 0.281 4.241 3.960 -0.001 0.000 0.239 244 G HA3 0.281 4.241 3.960 -0.001 0.000 0.239 244 G C 0.353 175.264 174.900 0.018 0.000 1.291 244 G CA -0.381 44.732 45.100 0.023 0.000 0.863 244 G HN 0.098 nan 8.290 nan 0.000 0.560 245 I N 0.377 120.896 120.570 -0.086 0.000 3.956 245 I HA 0.166 4.335 4.170 -0.001 0.000 0.333 245 I C 0.567 176.661 176.117 -0.039 0.000 1.302 245 I CA -0.601 60.649 61.300 -0.083 0.000 1.122 245 I CB 0.182 38.009 38.000 -0.288 0.000 1.013 245 I HN 0.400 nan 8.210 nan 0.000 0.405 246 D N 1.662 122.008 120.400 -0.089 0.000 2.338 246 D HA 0.133 4.772 4.640 -0.001 0.000 0.255 246 D C -1.507 174.842 176.300 0.082 0.000 1.237 246 D CA -2.191 51.839 54.000 0.050 0.000 0.883 246 D CB 1.278 42.108 40.800 0.049 0.000 1.087 246 D HN 0.094 nan 8.370 nan 0.000 0.485 247 P HA -0.137 nan 4.420 nan 0.000 0.220 247 P C 0.939 178.224 177.300 -0.025 0.000 1.148 247 P CA 0.772 63.793 63.100 -0.131 0.000 0.803 247 P CB 0.104 31.499 31.700 -0.508 0.000 0.782 248 A N -0.019 122.787 122.820 -0.023 0.000 2.125 248 A HA 0.045 4.365 4.320 -0.001 0.000 0.219 248 A C 2.302 179.871 177.584 -0.025 0.000 1.156 248 A CA 1.647 53.673 52.037 -0.018 0.000 0.671 248 A CB -1.453 17.538 19.000 -0.014 0.000 0.794 248 A HN 0.344 nan 8.150 nan 0.000 0.459 249 G N -1.842 106.955 108.800 -0.005 0.000 3.044 249 G HA2 0.341 4.300 3.960 -0.001 0.000 0.223 249 G HA3 0.341 4.300 3.960 -0.001 0.000 0.223 249 G C 1.380 176.233 174.900 -0.079 0.000 1.123 249 G CA 0.931 45.966 45.100 -0.110 0.000 0.765 249 G HN 0.584 nan 8.290 nan 0.000 0.546 250 A N 1.639 124.499 122.820 0.067 0.000 1.849 250 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 250 A C 1.970 179.641 177.584 0.144 0.000 1.202 250 A CA 2.296 54.424 52.037 0.152 0.000 0.629 250 A CB -0.712 18.384 19.000 0.160 0.000 0.834 250 A HN 0.316 nan 8.150 nan 0.000 0.447 251 D N -1.336 119.117 120.400 0.090 0.000 2.144 251 D HA -0.145 4.495 4.640 -0.001 0.000 0.199 251 D C 1.918 178.267 176.300 0.081 0.000 0.984 251 D CA 1.432 55.513 54.000 0.134 0.000 0.834 251 D CB -0.070 40.783 40.800 0.088 0.000 0.955 251 D HN 0.507 nan 8.370 nan 0.000 0.465 252 E N -0.335 119.821 120.200 -0.072 0.000 2.033 252 E HA -0.238 4.112 4.350 -0.001 0.000 0.199 252 E C 1.785 178.304 176.600 -0.134 0.000 1.011 252 E CA 1.576 57.865 56.400 -0.185 0.000 0.815 252 E CB -0.231 29.230 29.700 -0.398 0.000 0.755 252 E HN 0.468 nan 8.360 nan 0.000 0.451 253 H N -1.038 118.115 119.070 0.139 0.000 2.495 253 H HA -0.064 4.491 4.556 -0.001 0.000 0.287 253 H C 1.693 177.146 175.328 0.208 0.000 1.033 253 H CA 1.140 57.283 56.048 0.159 0.000 1.307 253 H CB -0.604 29.268 29.762 0.183 0.000 1.401 253 H HN 0.488 nan 8.280 nan 0.000 0.555 254 W N 2.546 123.901 121.300 0.091 0.000 2.453 254 W HA -0.094 4.565 4.660 -0.001 0.000 0.289 254 W C 1.424 177.890 176.519 -0.088 0.000 1.215 254 W CA 0.621 57.919 57.345 -0.077 0.000 1.297 254 W CB 0.077 29.422 29.460 -0.191 0.000 1.113 254 W HN 0.050 nan 8.180 nan 0.000 0.551 255 K N 0.187 120.423 120.400 -0.273 0.000 2.063 255 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 255 K C 2.018 178.435 176.600 -0.304 0.000 1.048 255 K CA 2.411 58.478 56.287 -0.368 0.000 0.928 255 K CB -0.447 31.967 32.500 -0.142 0.000 0.713 255 K HN 0.035 nan 8.250 nan 0.000 0.442 256 T N 1.038 115.513 114.554 -0.132 0.000 2.674 256 T HA -0.175 4.175 4.350 -0.001 0.000 0.265 256 T C 2.006 176.644 174.700 -0.104 0.000 1.039 256 T CA 1.487 63.553 62.100 -0.057 0.000 1.150 256 T CB -0.342 68.573 68.868 0.078 0.000 0.864 256 T HN 0.330 nan 8.240 nan 0.000 0.427 257 A N 1.866 124.631 122.820 -0.092 0.000 1.908 257 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 257 A C 2.159 179.577 177.584 -0.276 0.000 1.181 257 A CA 2.221 54.222 52.037 -0.059 0.000 0.627 257 A CB -1.009 18.095 19.000 0.174 0.000 0.818 257 A HN 0.555 nan 8.150 nan 0.000 0.445 258 N N -0.868 117.439 118.700 -0.654 0.000 2.166 258 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 258 N C 1.642 176.952 175.510 -0.334 0.000 1.019 258 N CA 2.200 54.831 53.050 -0.699 0.000 0.856 258 N CB -0.334 37.519 38.487 -1.057 0.000 0.993 258 N HN 0.375 nan 8.380 nan 0.000 0.426 259 T N -0.351 114.052 114.554 -0.251 0.000 2.777 259 T HA -0.001 4.348 4.350 -0.001 0.000 0.266 259 T C 1.831 176.478 174.700 -0.089 0.000 1.040 259 T CA 1.135 63.151 62.100 -0.141 0.000 1.141 259 T CB -0.574 68.231 68.868 -0.106 0.000 0.868 259 T HN 0.425 nan 8.240 nan 0.000 0.444 260 A N 1.427 124.203 122.820 -0.074 0.000 1.892 260 A HA -0.058 4.261 4.320 -0.001 0.000 0.218 260 A C 2.281 179.850 177.584 -0.025 0.000 1.188 260 A CA 1.396 53.417 52.037 -0.026 0.000 0.631 260 A CB -0.944 18.059 19.000 0.005 0.000 0.822 260 A HN 0.483 nan 8.150 nan 0.000 0.447 261 L N -0.880 120.316 121.223 -0.045 0.000 2.141 261 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 261 L C 2.753 179.603 176.870 -0.033 0.000 1.094 261 L CA 1.634 56.457 54.840 -0.029 0.000 0.763 261 L CB -0.745 41.303 42.059 -0.017 0.000 0.908 261 L HN 0.374 nan 8.230 nan 0.000 0.437 262 T N -0.764 113.758 114.554 -0.053 0.000 2.777 262 T HA -0.146 4.204 4.350 -0.001 0.000 0.266 262 T C 2.009 176.705 174.700 -0.007 0.000 1.040 262 T CA 1.056 63.135 62.100 -0.036 0.000 1.141 262 T CB -0.123 68.710 68.868 -0.058 0.000 0.868 262 T HN 0.278 nan 8.240 nan 0.000 0.444 263 R N 0.449 120.945 120.500 -0.007 0.000 2.091 263 R HA -0.020 4.320 4.340 -0.001 0.000 0.238 263 R C 2.409 178.743 176.300 0.057 0.000 1.136 263 R CA 1.302 57.413 56.100 0.018 0.000 0.959 263 R CB -0.581 29.728 30.300 0.015 0.000 0.856 263 R HN 0.391 nan 8.270 nan 0.000 0.437 264 I N 0.382 120.982 120.570 0.049 0.000 2.142 264 I HA -0.307 3.862 4.170 -0.001 0.000 0.240 264 I C 2.570 178.763 176.117 0.126 0.000 1.078 264 I CA 1.478 62.824 61.300 0.076 0.000 1.343 264 I CB -0.245 37.715 38.000 -0.066 0.000 1.046 264 I HN 0.144 nan 8.210 nan 0.000 0.405 265 R N 0.435 120.964 120.500 0.049 0.000 2.091 265 R HA -0.171 4.168 4.340 -0.001 0.000 0.238 265 R C 2.182 178.540 176.300 0.096 0.000 1.136 265 R CA 1.652 57.788 56.100 0.060 0.000 0.959 265 R CB -0.411 29.904 30.300 0.025 0.000 0.856 265 R HN 0.385 nan 8.270 nan 0.000 0.437 266 N N 0.698 119.440 118.700 0.071 0.000 2.039 266 N HA -0.147 4.592 4.740 -0.001 0.000 0.193 266 N C 1.545 177.092 175.510 0.063 0.000 1.044 266 N CA 1.327 54.409 53.050 0.053 0.000 0.847 266 N CB -0.162 38.342 38.487 0.029 0.000 1.030 266 N HN 0.147 nan 8.380 nan 0.000 0.422 267 K N -0.010 120.438 120.400 0.080 0.000 2.057 267 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 267 K C 2.077 178.656 176.600 -0.035 0.000 1.049 267 K CA 0.885 57.182 56.287 0.017 0.000 0.931 267 K CB -0.549 31.952 32.500 0.001 0.000 0.714 267 K HN 0.175 nan 8.250 nan 0.000 0.440 268 F N 2.127 122.053 119.950 -0.039 0.000 2.146 268 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 268 F C 2.679 178.471 175.800 -0.013 0.000 1.096 268 F CA 1.135 59.116 58.000 -0.033 0.000 1.275 268 F CB -0.608 38.366 39.000 -0.042 0.000 1.008 268 F HN -0.058 nan 8.300 nan 0.000 0.480 269 S N -0.271 115.520 115.700 0.152 0.000 2.383 269 S HA -0.234 4.236 4.470 -0.001 0.000 0.229 269 S C 1.830 176.453 174.600 0.037 0.000 1.030 269 S CA 1.451 59.701 58.200 0.084 0.000 1.002 269 S CB -0.497 62.741 63.200 0.065 0.000 0.829 269 S HN 0.453 nan 8.310 nan 0.000 0.467 270 E N 0.655 120.864 120.200 0.014 0.000 2.130 270 E HA -0.151 4.198 4.350 -0.001 0.000 0.196 270 E C 1.325 177.910 176.600 -0.025 0.000 0.998 270 E CA 0.967 57.359 56.400 -0.012 0.000 0.806 270 E CB -0.015 29.666 29.700 -0.033 0.000 0.738 270 E HN 0.145 nan 8.360 nan 0.000 0.459 271 K N -0.874 119.500 120.400 -0.044 0.000 2.417 271 K HA 0.120 4.439 4.320 -0.001 0.000 0.196 271 K C 0.564 177.159 176.600 -0.007 0.000 1.023 271 K CA 0.537 56.792 56.287 -0.052 0.000 1.122 271 K CB 0.652 33.076 32.500 -0.127 0.000 0.850 271 K HN 0.225 nan 8.250 nan 0.000 0.521 272 G N 0.700 109.511 108.800 0.018 0.000 2.143 272 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.248 272 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.248 272 G C -0.220 174.720 174.900 0.066 0.000 0.991 272 G CA 0.206 45.328 45.100 0.037 0.000 0.689 272 G HN 0.232 nan 8.290 nan 0.000 0.522 273 L N -0.045 121.240 121.223 0.103 0.000 2.325 273 L HA 0.740 5.080 4.340 -0.001 0.000 0.278 273 L C 0.539 177.518 176.870 0.181 0.000 1.023 273 L CA -0.713 54.231 54.840 0.172 0.000 0.811 273 L CB 2.212 44.446 42.059 0.292 0.000 1.249 273 L HN 0.039 nan 8.230 nan 0.000 0.431 274 S N 2.026 117.807 115.700 0.136 0.000 2.204 274 S HA 0.312 4.781 4.470 -0.001 0.000 0.178 274 S C -2.184 172.447 174.600 0.052 0.000 1.493 274 S CA -0.966 57.288 58.200 0.090 0.000 1.266 274 S CB 0.236 63.478 63.200 0.071 0.000 1.232 274 S HN 0.428 nan 8.310 nan 0.000 0.406 275 P HA 0.141 nan 4.420 nan 0.000 0.268 275 P C -0.335 176.943 177.300 -0.037 0.000 1.208 275 P CA -0.171 62.889 63.100 -0.068 0.000 0.777 275 P CB 0.649 32.175 31.700 -0.290 0.000 0.875 276 K N 0.526 120.934 120.400 0.013 0.000 2.168 276 K HA 0.370 4.689 4.320 -0.001 0.000 0.258 276 K C 0.501 177.140 176.600 0.065 0.000 1.010 276 K CA -0.120 56.224 56.287 0.094 0.000 0.929 276 K CB 0.382 33.008 32.500 0.211 0.000 0.998 276 K HN 0.576 nan 8.250 nan 0.000 0.479 277 T N -0.871 113.744 114.554 0.102 0.000 2.893 277 T HA 0.702 5.051 4.350 -0.001 0.000 0.291 277 T C -0.213 174.578 174.700 0.152 0.000 1.028 277 T CA -1.010 61.144 62.100 0.088 0.000 0.995 277 T CB 0.744 69.641 68.868 0.048 0.000 1.051 277 T HN 0.626 nan 8.240 nan 0.000 0.470 278 I N -0.927 119.745 120.570 0.171 0.000 3.074 278 I HA 0.925 5.094 4.170 -0.001 0.000 0.310 278 I C -1.872 174.401 176.117 0.260 0.000 1.153 278 I CA -1.664 59.758 61.300 0.203 0.000 0.993 278 I CB 2.568 40.701 38.000 0.222 0.000 1.237 278 I HN 0.690 nan 8.210 nan 0.000 0.443 279 F N 4.684 124.710 119.950 0.127 0.000 2.562 279 F HA 0.743 5.269 4.527 -0.001 0.000 0.319 279 F C -1.619 174.248 175.800 0.112 0.000 1.154 279 F CA -0.658 57.437 58.000 0.159 0.000 0.931 279 F CB 1.512 40.663 39.000 0.252 0.000 1.198 279 F HN 0.340 nan 8.300 nan 0.000 0.444 280 I N 5.263 125.412 120.570 -0.702 0.000 2.436 280 I HA 0.706 4.876 4.170 -0.001 0.000 0.289 280 I C -0.078 175.573 176.117 -0.776 0.000 1.010 280 I CA -0.781 60.228 61.300 -0.486 0.000 1.098 280 I CB 2.016 39.890 38.000 -0.211 0.000 1.266 280 I HN 0.772 nan 8.210 nan 0.000 0.434 281 G N 2.901 111.432 108.800 -0.447 0.000 2.682 281 G HA2 0.582 4.542 3.960 -0.001 0.000 0.300 281 G HA3 0.582 4.542 3.960 -0.001 0.000 0.300 281 G C 0.068 174.932 174.900 -0.059 0.000 1.391 281 G CA -0.197 44.769 45.100 -0.224 0.000 0.990 281 G HN 0.699 nan 8.290 nan 0.000 0.501 282 A N 0.851 123.653 122.820 -0.029 0.000 1.975 282 A HA 0.611 4.930 4.320 -0.001 0.000 0.215 282 A C 1.582 179.154 177.584 -0.020 0.000 1.170 282 A CA 1.509 53.521 52.037 -0.042 0.000 0.656 282 A CB 0.000 18.973 19.000 -0.046 0.000 0.821 282 A HN 1.719 nan 8.150 nan 0.000 0.449 283 A N 0.476 123.357 122.820 0.102 0.000 2.316 283 A HA 0.663 4.982 4.320 -0.001 0.000 0.324 283 A C -0.582 177.132 177.584 0.217 0.000 1.375 283 A CA -0.284 51.894 52.037 0.236 0.000 0.882 283 A CB -0.150 19.064 19.000 0.357 0.000 1.152 283 A HN 0.289 nan 8.150 nan 0.000 0.512 284 I N 2.553 123.215 120.570 0.153 0.000 2.447 284 I HA 0.328 4.497 4.170 -0.001 0.000 0.287 284 I C -0.374 175.801 176.117 0.096 0.000 1.023 284 I CA -0.557 60.800 61.300 0.094 0.000 1.083 284 I CB 1.839 39.859 38.000 0.033 0.000 1.245 284 I HN 0.551 nan 8.210 nan 0.000 0.434 285 E N 3.018 123.257 120.200 0.066 0.000 2.239 285 E HA 0.174 4.523 4.350 -0.001 0.000 0.261 285 E C 0.427 177.032 176.600 0.008 0.000 1.016 285 E CA -0.549 55.900 56.400 0.081 0.000 0.882 285 E CB 1.242 30.995 29.700 0.087 0.000 1.190 285 E HN 0.536 nan 8.360 nan 0.000 0.415 286 H N 0.820 119.882 119.070 -0.013 0.000 2.290 286 H HA -0.146 4.409 4.556 -0.001 0.000 0.298 286 H C 2.094 177.385 175.328 -0.062 0.000 1.087 286 H CA 2.663 58.684 56.048 -0.044 0.000 1.291 286 H CB 0.113 29.855 29.762 -0.033 0.000 1.369 286 H HN 0.384 nan 8.280 nan 0.000 0.492 287 S N -0.333 115.329 115.700 -0.063 0.000 2.353 287 S HA -0.230 4.239 4.470 -0.001 0.000 0.222 287 S C 2.290 176.794 174.600 -0.161 0.000 1.035 287 S CA 2.043 60.197 58.200 -0.077 0.000 1.025 287 S CB -0.403 62.816 63.200 0.031 0.000 0.902 287 S HN 0.646 nan 8.310 nan 0.000 0.440 288 M N 0.383 119.871 119.600 -0.187 0.000 2.296 288 M HA 0.114 4.594 4.480 -0.001 0.000 0.265 288 M C 2.111 178.073 176.300 -0.564 0.000 1.064 288 M CA 1.588 56.630 55.300 -0.430 0.000 1.109 288 M CB -0.692 31.559 32.600 -0.581 0.000 1.396 288 M HN 0.272 nan 8.290 nan 0.000 0.430 289 A N 1.444 124.018 122.820 -0.409 0.000 1.902 289 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 289 A C 2.109 179.514 177.584 -0.298 0.000 1.181 289 A CA 1.849 53.674 52.037 -0.353 0.000 0.623 289 A CB -0.666 18.146 19.000 -0.313 0.000 0.818 289 A HN 0.669 nan 8.150 nan 0.000 0.443 290 E N 0.020 120.015 120.200 -0.342 0.000 2.077 290 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 290 E C 1.913 178.478 176.600 -0.058 0.000 0.989 290 E CA 1.457 57.745 56.400 -0.186 0.000 0.800 290 E CB -0.325 29.256 29.700 -0.199 0.000 0.746 290 E HN 0.776 nan 8.360 nan 0.000 0.452 291 E N 0.659 120.797 120.200 -0.102 0.000 2.106 291 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 291 E C 2.257 178.828 176.600 -0.048 0.000 0.984 291 E CA 0.628 57.024 56.400 -0.007 0.000 0.806 291 E CB -0.126 29.656 29.700 0.136 0.000 0.750 291 E HN 0.247 nan 8.360 nan 0.000 0.458 292 I N 0.646 121.051 120.570 -0.275 0.000 2.179 292 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 292 I C 2.416 178.459 176.117 -0.123 0.000 1.088 292 I CA 1.036 62.161 61.300 -0.292 0.000 1.357 292 I CB -0.331 37.390 38.000 -0.465 0.000 1.051 292 I HN 0.352 nan 8.210 nan 0.000 0.409 293 W N 2.337 123.471 121.300 -0.277 0.000 2.335 293 W HA -0.317 4.343 4.660 -0.001 0.000 0.311 293 W C 2.237 178.629 176.519 -0.212 0.000 1.213 293 W CA 2.307 59.500 57.345 -0.254 0.000 1.274 293 W CB -0.245 29.105 29.460 -0.184 0.000 1.148 293 W HN 0.294 nan 8.180 nan 0.000 0.498 294 D N -0.140 120.257 120.400 -0.005 0.000 2.123 294 D HA -0.277 4.362 4.640 -0.001 0.000 0.196 294 D C 2.152 178.365 176.300 -0.145 0.000 0.992 294 D CA 2.112 56.068 54.000 -0.073 0.000 0.833 294 D CB -0.442 40.364 40.800 0.009 0.000 0.954 294 D HN 0.239 nan 8.370 nan 0.000 0.455 295 Q N -0.448 119.282 119.800 -0.116 0.000 2.119 295 Q HA -0.070 4.269 4.340 -0.001 0.000 0.201 295 Q C 2.505 178.369 176.000 -0.227 0.000 0.972 295 Q CA 0.778 56.516 55.803 -0.108 0.000 0.847 295 Q CB -0.017 28.712 28.738 -0.015 0.000 0.903 295 Q HN 0.429 nan 8.270 nan 0.000 0.433 296 L N 0.496 121.462 121.223 -0.427 0.000 2.027 296 L HA -0.224 4.115 4.340 -0.001 0.000 0.206 296 L C 2.547 179.052 176.870 -0.609 0.000 1.074 296 L CA 0.938 55.319 54.840 -0.765 0.000 0.745 296 L CB -0.421 40.718 42.059 -1.533 0.000 0.898 296 L HN 0.239 nan 8.230 nan 0.000 0.433 297 Q N -0.071 119.383 119.800 -0.578 0.000 2.124 297 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 297 Q C 2.349 178.260 176.000 -0.149 0.000 0.977 297 Q CA 1.896 57.509 55.803 -0.316 0.000 0.850 297 Q CB -0.401 28.116 28.738 -0.367 0.000 0.901 297 Q HN 0.611 nan 8.270 nan 0.000 0.429 298 S N -1.188 114.428 115.700 -0.140 0.000 2.603 298 S HA 0.217 4.686 4.470 -0.001 0.000 0.220 298 S C 1.447 176.017 174.600 -0.050 0.000 0.967 298 S CA 0.555 58.711 58.200 -0.073 0.000 0.920 298 S CB 0.245 63.410 63.200 -0.057 0.000 0.773 298 S HN 0.498 nan 8.310 nan 0.000 0.529 299 G N 1.405 110.168 108.800 -0.062 0.000 2.179 299 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.260 299 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.260 299 G C 1.007 175.895 174.900 -0.019 0.000 0.977 299 G CA 0.631 45.717 45.100 -0.024 0.000 0.641 299 G HN 0.898 nan 8.290 nan 0.000 0.533 300 S N -1.253 114.426 115.700 -0.034 0.000 2.387 300 S HA 0.341 4.811 4.470 -0.001 0.000 0.226 300 S C 0.889 175.487 174.600 -0.003 0.000 1.026 300 S CA 1.218 59.411 58.200 -0.012 0.000 0.972 300 S CB 0.319 63.512 63.200 -0.012 0.000 0.814 300 S HN 1.047 nan 8.310 nan 0.000 0.477 301 L N 1.991 123.196 121.223 -0.030 0.000 2.313 301 L HA 0.481 4.821 4.340 -0.001 0.000 0.283 301 L C 0.755 177.597 176.870 -0.048 0.000 1.013 301 L CA 0.011 54.844 54.840 -0.011 0.000 0.816 301 L CB 1.515 43.569 42.059 -0.009 0.000 1.236 301 L HN 0.032 nan 8.230 nan 0.000 0.419 302 T N 2.620 117.184 114.554 0.016 0.000 2.896 302 T HA 0.139 4.489 4.350 -0.001 0.000 0.263 302 T C 0.589 175.224 174.700 -0.107 0.000 1.050 302 T CA 0.786 62.899 62.100 0.021 0.000 1.140 302 T CB -0.230 68.738 68.868 0.168 0.000 0.877 302 T HN 0.509 nan 8.240 nan 0.000 0.457 303 N N -0.452 118.182 118.700 -0.108 0.000 2.859 303 N HA 0.467 5.206 4.740 -0.001 0.000 0.250 303 N C -1.935 173.577 175.510 0.003 0.000 1.341 303 N CA -0.339 52.614 53.050 -0.163 0.000 0.881 303 N CB 2.251 40.439 38.487 -0.498 0.000 1.516 303 N HN 0.092 nan 8.380 nan 0.000 0.503 304 S N -0.139 115.604 115.700 0.072 0.000 2.550 304 S HA 0.925 5.395 4.470 -0.001 0.000 0.270 304 S C -1.961 172.767 174.600 0.214 0.000 1.145 304 S CA -0.265 58.019 58.200 0.140 0.000 0.852 304 S CB 1.122 64.390 63.200 0.113 0.000 1.119 304 S HN 0.837 nan 8.310 nan 0.000 0.465 305 A N 2.723 125.619 122.820 0.126 0.000 2.574 305 A HA 0.680 4.999 4.320 -0.001 0.000 0.297 305 A C -1.333 176.263 177.584 0.020 0.000 1.062 305 A CA -0.746 51.342 52.037 0.086 0.000 0.686 305 A CB 1.450 20.438 19.000 -0.021 0.000 1.285 305 A HN 0.705 nan 8.150 nan 0.000 0.403 306 N N 1.690 120.398 118.700 0.015 0.000 2.414 306 N HA 0.141 4.881 4.740 -0.001 0.000 0.256 306 N C 0.535 176.012 175.510 -0.056 0.000 1.029 306 N CA -0.454 52.583 53.050 -0.022 0.000 0.948 306 N CB 1.244 39.717 38.487 -0.024 0.000 1.102 306 N HN 0.646 nan 8.380 nan 0.000 0.496 307 L N 4.310 125.488 121.223 -0.076 0.000 2.265 307 L HA -0.104 4.235 4.340 -0.001 0.000 0.215 307 L C 2.175 178.995 176.870 -0.084 0.000 1.117 307 L CA 1.800 56.590 54.840 -0.083 0.000 0.782 307 L CB -0.667 41.338 42.059 -0.090 0.000 0.914 307 L HN 0.781 nan 8.230 nan 0.000 0.441 308 T N -4.277 110.221 114.554 -0.093 0.000 3.148 308 T HA 0.003 4.353 4.350 -0.001 0.000 0.253 308 T C 0.781 175.429 174.700 -0.086 0.000 1.134 308 T CA 0.079 62.118 62.100 -0.102 0.000 1.051 308 T CB -0.339 68.442 68.868 -0.144 0.000 0.959 308 T HN 0.247 nan 8.240 nan 0.000 0.525 309 K N 1.685 122.041 120.400 -0.073 0.000 2.404 309 K HA 0.339 4.658 4.320 -0.001 0.000 0.257 309 K C 0.610 177.175 176.600 -0.058 0.000 1.026 309 K CA -0.338 55.914 56.287 -0.057 0.000 0.951 309 K CB 1.280 33.757 32.500 -0.039 0.000 1.203 309 K HN -0.014 nan 8.250 nan 0.000 0.446 310 T N 1.520 116.041 114.554 -0.056 0.000 2.699 310 T HA -0.190 4.159 4.350 -0.001 0.000 0.268 310 T C 1.358 176.021 174.700 -0.061 0.000 1.036 310 T CA 1.511 63.576 62.100 -0.059 0.000 1.147 310 T CB 0.011 68.848 68.868 -0.050 0.000 0.862 310 T HN 0.566 nan 8.240 nan 0.000 0.446 311 E N 0.768 120.941 120.200 -0.045 0.000 2.153 311 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 311 E C 2.520 179.072 176.600 -0.081 0.000 0.988 311 E CA 0.852 57.229 56.400 -0.039 0.000 0.811 311 E CB -0.087 29.609 29.700 -0.005 0.000 0.746 311 E HN 0.610 nan 8.360 nan 0.000 0.466 312 Q N 0.170 119.912 119.800 -0.097 0.000 2.049 312 Q HA -0.103 4.236 4.340 -0.001 0.000 0.198 312 Q C 2.426 178.211 176.000 -0.358 0.000 0.971 312 Q CA 1.141 56.798 55.803 -0.244 0.000 0.833 312 Q CB 0.063 28.764 28.738 -0.061 0.000 0.896 312 Q HN 0.151 nan 8.270 nan 0.000 0.434 313 V N 0.679 120.484 119.914 -0.181 0.000 2.343 313 V HA -0.203 3.917 4.120 -0.001 0.000 0.247 313 V C 2.267 178.282 176.094 -0.131 0.000 1.051 313 V CA 2.012 64.228 62.300 -0.140 0.000 1.036 313 V CB -1.227 30.541 31.823 -0.091 0.000 0.654 313 V HN 0.522 nan 8.190 nan 0.000 0.451 314 G N -0.806 107.925 108.800 -0.115 0.000 2.446 314 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.217 314 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.217 314 G C 1.941 176.795 174.900 -0.077 0.000 1.168 314 G CA 1.360 46.410 45.100 -0.084 0.000 0.771 314 G HN 0.517 nan 8.290 nan 0.000 0.551 315 S N -0.086 115.539 115.700 -0.125 0.000 2.368 315 S HA -0.082 4.388 4.470 -0.001 0.000 0.225 315 S C 2.278 176.864 174.600 -0.023 0.000 1.030 315 S CA 1.324 59.482 58.200 -0.069 0.000 0.999 315 S CB -0.300 62.859 63.200 -0.068 0.000 0.844 315 S HN 0.196 nan 8.310 nan 0.000 0.459 316 L N 1.413 122.533 121.223 -0.172 0.000 2.046 316 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 316 L C 2.442 179.441 176.870 0.215 0.000 1.077 316 L CA 2.045 56.930 54.840 0.075 0.000 0.747 316 L CB -1.776 40.276 42.059 -0.012 0.000 0.896 316 L HN 0.503 nan 8.230 nan 0.000 0.432 317 C N 0.008 119.344 119.300 0.060 0.000 2.440 317 C HA -0.104 4.355 4.460 -0.001 0.000 0.278 317 C C 2.821 177.802 174.990 -0.014 0.000 1.295 317 C CA 0.411 59.435 59.018 0.011 0.000 1.738 317 C CB -0.870 26.836 27.740 -0.057 0.000 1.987 317 C HN 0.489 nan 8.230 nan 0.000 0.492 318 R N -0.765 119.745 120.500 0.017 0.000 2.081 318 R HA -0.192 4.148 4.340 -0.001 0.000 0.235 318 R C 2.104 178.450 176.300 0.076 0.000 1.131 318 R CA 1.939 58.044 56.100 0.008 0.000 0.960 318 R CB -0.442 29.877 30.300 0.031 0.000 0.856 318 R HN 0.738 nan 8.270 nan 0.000 0.436 319 W N 1.602 122.895 121.300 -0.011 0.000 2.358 319 W HA -0.124 4.535 4.660 -0.001 0.000 0.303 319 W C 1.633 178.174 176.519 0.037 0.000 1.208 319 W CA 1.161 58.522 57.345 0.026 0.000 1.274 319 W CB -0.324 29.174 29.460 0.064 0.000 1.138 319 W HN -0.071 nan 8.180 nan 0.000 0.515 320 I N 0.513 121.030 120.570 -0.088 0.000 2.208 320 I HA -0.347 3.823 4.170 -0.001 0.000 0.245 320 I C 2.368 178.387 176.117 -0.163 0.000 1.097 320 I CA 1.688 62.814 61.300 -0.290 0.000 1.363 320 I CB -0.581 37.397 38.000 -0.036 0.000 1.051 320 I HN -0.029 nan 8.210 nan 0.000 0.413 321 I N 0.610 121.080 120.570 -0.168 0.000 2.454 321 I HA -0.275 3.894 4.170 -0.001 0.000 0.254 321 I C 1.662 177.786 176.117 0.012 0.000 1.156 321 I CA 1.202 62.369 61.300 -0.221 0.000 1.433 321 I CB -0.333 37.366 38.000 -0.503 0.000 1.082 321 I HN 0.314 nan 8.210 nan 0.000 0.432 322 N N 0.377 119.026 118.700 -0.084 0.000 2.280 322 N HA 0.226 4.965 4.740 -0.001 0.000 0.192 322 N C 0.763 176.201 175.510 -0.119 0.000 1.109 322 N CA 0.097 53.112 53.050 -0.058 0.000 0.855 322 N CB 0.766 39.229 38.487 -0.040 0.000 0.974 322 N HN 0.256 nan 8.380 nan 0.000 0.482 323 I N 0.000 120.426 120.570 -0.240 0.000 2.984 323 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 323 I CA 0.000 61.123 61.300 -0.295 0.000 1.566 323 I CB 0.000 37.713 38.000 -0.478 0.000 1.214 323 I HN 0.000 nan 8.210 nan 0.000 0.494