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 2zm5_1_A DATA FIRST_RESID 9 DATA SEQUENCE LPKAIFLXGP TASGKTALAI ELRKILPVEL ISVDSALIYK GXDIGTAKPN DATA SEQUENCE AEELLAAPHR LLDIRDPSQA YSAADFRRDA LAEXADITAA GRIPLLVGGT DATA SEQUENCE XLYFKALLEG LSPLPSADPE VRARIEQQAA EQGWESLHRQ LQEVDPVAAA DATA SEQUENCE RIHPNDPQRL SRALEVFFIS GKTLTELTQT SGDALPYQVH QFAIAPASRE DATA SEQUENCE LLHQRIEQRF HQXLASGFEA EVRALFARGD LHTDLPSIRC VGYRQXWSYL DATA SEQUENCE EGEISYDEXV YRGVCATRQL AKRQITWLRG WEGVHWLDSE KPEQARDEVL DATA SEQUENCE QVVGAI 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.774 176.870 -0.160 0.000 1.165 9 L CA 0.000 54.755 54.840 -0.141 0.000 0.813 9 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 10 P HA 0.339 nan 4.420 nan 0.000 0.273 10 P C -0.604 176.675 177.300 -0.035 0.000 1.250 10 P CA 0.181 63.162 63.100 -0.199 0.000 0.793 10 P CB 0.600 32.076 31.700 -0.373 0.000 1.011 11 K N 0.290 120.714 120.400 0.039 0.000 2.098 11 K HA 0.830 5.150 4.320 -0.000 0.000 0.258 11 K C -0.516 176.155 176.600 0.118 0.000 0.973 11 K CA -0.595 55.700 56.287 0.013 0.000 0.898 11 K CB 1.119 33.566 32.500 -0.087 0.000 1.057 11 K HN 0.519 nan 8.250 nan 0.000 0.447 12 A N 1.410 124.231 122.820 0.001 0.000 2.604 12 A HA 0.739 5.059 4.320 -0.000 0.000 0.295 12 A C -1.418 176.133 177.584 -0.054 0.000 1.067 12 A CA -0.747 51.286 52.037 -0.007 0.000 0.683 12 A CB 0.915 19.875 19.000 -0.067 0.000 1.281 12 A HN 0.577 nan 8.150 nan 0.000 0.407 13 I N 0.773 121.384 120.570 0.070 0.000 2.608 13 I HA 0.542 4.711 4.170 -0.000 0.000 0.295 13 I C -1.411 174.944 176.117 0.397 0.000 1.049 13 I CA -0.516 60.885 61.300 0.168 0.000 1.063 13 I CB 1.995 40.125 38.000 0.217 0.000 1.248 13 I HN 0.478 nan 8.210 nan 0.000 0.424 14 F N 5.649 125.654 119.950 0.092 0.000 2.426 14 F HA 0.554 5.081 4.527 -0.000 0.000 0.348 14 F C -0.090 175.688 175.800 -0.037 0.000 1.124 14 F CA -0.781 57.211 58.000 -0.013 0.000 1.008 14 F CB 1.463 40.333 39.000 -0.217 0.000 1.139 14 F HN 0.186 nan 8.300 nan 0.000 0.452 18 P HA 0.296 nan 4.420 nan 0.000 0.279 18 P C 0.565 177.885 177.300 0.035 0.000 1.282 18 P CA -0.070 63.057 63.100 0.045 0.000 0.788 18 P CB 0.363 32.109 31.700 0.077 0.000 1.139 19 T N -3.423 111.154 114.554 0.037 0.000 2.932 19 T HA 0.334 4.684 4.350 -0.000 0.000 0.312 19 T C 0.934 175.656 174.700 0.038 0.000 1.071 19 T CA 0.355 62.474 62.100 0.032 0.000 1.128 19 T CB -0.540 68.349 68.868 0.034 0.000 0.984 19 T HN 0.701 nan 8.240 nan 0.000 0.549 20 A N 1.497 124.336 122.820 0.031 0.000 2.860 20 A HA -0.169 4.151 4.320 -0.000 0.000 0.267 20 A C 1.443 179.047 177.584 0.033 0.000 1.421 20 A CA 0.859 52.915 52.037 0.032 0.000 0.831 20 A CB -2.514 16.511 19.000 0.041 0.000 1.041 20 A HN 1.883 nan 8.150 nan 0.000 0.623 21 S N -1.356 114.362 115.700 0.031 0.000 2.572 21 S HA 0.456 4.926 4.470 -0.000 0.000 0.228 21 S C 1.852 176.467 174.600 0.025 0.000 0.963 21 S CA 1.068 59.288 58.200 0.034 0.000 0.939 21 S CB 0.032 63.257 63.200 0.042 0.000 0.804 21 S HN 2.455 nan 8.310 nan 0.000 0.480 22 G N 1.872 110.684 108.800 0.020 0.000 2.153 22 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.252 22 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.252 22 G C 0.765 175.671 174.900 0.010 0.000 0.994 22 G CA 0.681 45.790 45.100 0.014 0.000 0.698 22 G HN 0.524 nan 8.290 nan 0.000 0.521 23 K N -0.701 119.706 120.400 0.012 0.000 2.020 23 K HA -0.134 4.186 4.320 -0.000 0.000 0.212 23 K C 2.731 179.344 176.600 0.021 0.000 1.050 23 K CA 2.128 58.420 56.287 0.009 0.000 0.929 23 K CB -0.302 32.207 32.500 0.014 0.000 0.714 23 K HN 0.420 nan 8.250 nan 0.000 0.443 24 T N 0.632 115.211 114.554 0.042 0.000 2.674 24 T HA -0.164 4.186 4.350 -0.000 0.000 0.265 24 T C 1.863 176.594 174.700 0.052 0.000 1.039 24 T CA 1.413 63.558 62.100 0.075 0.000 1.150 24 T CB -0.318 68.598 68.868 0.080 0.000 0.864 24 T HN 0.372 nan 8.240 nan 0.000 0.427 25 A N 1.314 124.151 122.820 0.029 0.000 1.917 25 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 25 A C 2.313 179.900 177.584 0.005 0.000 1.182 25 A CA 1.290 53.337 52.037 0.017 0.000 0.633 25 A CB -0.922 18.084 19.000 0.009 0.000 0.819 25 A HN 0.478 nan 8.150 nan 0.000 0.448 26 L N -0.988 120.231 121.223 -0.007 0.000 2.056 26 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 26 L C 2.917 179.764 176.870 -0.038 0.000 1.078 26 L CA 1.542 56.364 54.840 -0.032 0.000 0.749 26 L CB -0.627 41.403 42.059 -0.048 0.000 0.901 26 L HN 0.459 nan 8.230 nan 0.000 0.433 27 A N 0.547 123.353 122.820 -0.023 0.000 1.902 27 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 27 A C 2.061 179.630 177.584 -0.026 0.000 1.181 27 A CA 1.952 53.969 52.037 -0.033 0.000 0.623 27 A CB -0.660 18.321 19.000 -0.031 0.000 0.818 27 A HN 0.594 nan 8.150 nan 0.000 0.443 28 I N -1.390 119.183 120.570 0.005 0.000 2.439 28 I HA -0.050 4.120 4.170 -0.000 0.000 0.251 28 I C 1.824 177.940 176.117 -0.002 0.000 1.139 28 I CA 2.405 63.713 61.300 0.014 0.000 1.438 28 I CB -0.415 37.614 38.000 0.049 0.000 1.085 28 I HN 0.241 nan 8.210 nan 0.000 0.427 29 E N 0.586 120.780 120.200 -0.009 0.000 2.204 29 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 29 E C 1.882 178.465 176.600 -0.028 0.000 0.989 29 E CA 1.118 57.508 56.400 -0.017 0.000 0.824 29 E CB -0.252 29.436 29.700 -0.021 0.000 0.756 29 E HN 0.462 nan 8.360 nan 0.000 0.477 30 L N 0.600 121.799 121.223 -0.039 0.000 2.072 30 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 30 L C 2.217 179.067 176.870 -0.034 0.000 1.079 30 L CA 1.364 56.174 54.840 -0.050 0.000 0.752 30 L CB -0.739 41.277 42.059 -0.071 0.000 0.906 30 L HN 0.103 nan 8.230 nan 0.000 0.436 31 R N 0.020 120.504 120.500 -0.027 0.000 2.170 31 R HA -0.206 4.133 4.340 -0.000 0.000 0.242 31 R C 2.131 178.423 176.300 -0.012 0.000 1.145 31 R CA 1.126 57.215 56.100 -0.019 0.000 0.984 31 R CB -0.211 30.081 30.300 -0.013 0.000 0.869 31 R HN 0.398 nan 8.270 nan 0.000 0.455 32 K N -0.214 120.178 120.400 -0.012 0.000 2.057 32 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 32 K C 1.959 178.553 176.600 -0.010 0.000 1.049 32 K CA 1.329 57.610 56.287 -0.009 0.000 0.931 32 K CB -0.061 32.434 32.500 -0.009 0.000 0.714 32 K HN 0.149 nan 8.250 nan 0.000 0.440 33 I N -0.142 120.420 120.570 -0.015 0.000 4.057 33 I HA 0.116 4.286 4.170 -0.000 0.000 0.334 33 I C -0.879 175.231 176.117 -0.012 0.000 1.308 33 I CA -0.029 61.264 61.300 -0.013 0.000 1.125 33 I CB 0.731 38.722 38.000 -0.016 0.000 1.034 33 I HN -0.135 nan 8.210 nan 0.000 0.401 34 L N 2.182 123.397 121.223 -0.014 0.000 2.342 34 L HA 0.533 4.873 4.340 -0.000 0.000 0.271 34 L C -2.217 174.648 176.870 -0.007 0.000 1.008 34 L CA -1.846 52.988 54.840 -0.010 0.000 0.818 34 L CB 1.159 43.210 42.059 -0.014 0.000 1.296 34 L HN -0.087 nan 8.230 nan 0.000 0.427 35 P HA 0.098 nan 4.420 nan 0.000 0.225 35 P C -0.609 176.691 177.300 0.000 0.000 1.768 35 P CA 0.015 63.114 63.100 -0.001 0.000 0.943 35 P CB -0.103 31.598 31.700 0.002 0.000 1.936 36 V N -1.865 118.046 119.914 -0.005 0.000 2.850 36 V HA 0.655 4.775 4.120 -0.000 0.000 0.315 36 V C -0.144 175.942 176.094 -0.013 0.000 1.064 36 V CA -0.852 61.444 62.300 -0.006 0.000 0.979 36 V CB 2.503 34.320 31.823 -0.009 0.000 1.039 36 V HN -0.088 nan 8.190 nan 0.000 0.452 37 E N 2.059 122.250 120.200 -0.015 0.000 2.210 37 E HA 0.577 4.926 4.350 -0.000 0.000 0.266 37 E C -1.398 175.171 176.600 -0.052 0.000 0.883 37 E CA -0.676 55.707 56.400 -0.027 0.000 0.761 37 E CB 2.054 31.747 29.700 -0.013 0.000 1.156 37 E HN 0.622 nan 8.360 nan 0.000 0.412 38 L N 3.264 124.424 121.223 -0.105 0.000 2.305 38 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 38 L C 0.107 176.890 176.870 -0.145 0.000 1.085 38 L CA 0.043 54.768 54.840 -0.191 0.000 0.813 38 L CB 0.397 42.178 42.059 -0.463 0.000 1.157 38 L HN 0.416 nan 8.230 nan 0.000 0.436 39 I N 1.666 122.184 120.570 -0.087 0.000 2.418 39 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 39 I C 0.069 176.194 176.117 0.014 0.000 1.008 39 I CA -0.488 60.801 61.300 -0.019 0.000 1.104 39 I CB 1.946 39.946 38.000 -0.001 0.000 1.264 39 I HN 0.534 nan 8.210 nan 0.000 0.438 40 S N 5.457 121.196 115.700 0.064 0.000 2.505 40 S HA 0.365 4.835 4.470 -0.000 0.000 0.276 40 S C -0.297 174.340 174.600 0.061 0.000 1.274 40 S CA -0.389 57.861 58.200 0.083 0.000 1.053 40 S CB 0.542 63.819 63.200 0.130 0.000 0.919 40 S HN 0.373 nan 8.310 nan 0.000 0.490 41 V N 6.290 126.137 119.914 -0.112 0.000 2.235 41 V HA 0.459 4.579 4.120 -0.000 0.000 0.266 41 V C -0.410 175.421 176.094 -0.440 0.000 1.055 41 V CA -0.561 61.468 62.300 -0.451 0.000 0.844 41 V CB 0.625 31.789 31.823 -1.097 0.000 1.097 41 V HN 0.872 nan 8.190 nan 0.000 0.453 42 D N 2.218 122.443 120.400 -0.290 0.000 2.738 42 D HA 0.112 4.752 4.640 -0.000 0.000 0.218 42 D C 1.072 177.226 176.300 -0.244 0.000 1.345 42 D CA 0.181 54.010 54.000 -0.285 0.000 0.943 42 D CB 2.424 43.128 40.800 -0.160 0.000 1.514 42 D HN 0.356 nan 8.370 nan 0.000 0.585 43 S N 2.236 117.720 115.700 -0.360 0.000 2.493 43 S HA -0.080 4.390 4.470 -0.000 0.000 0.243 43 S C 1.431 175.903 174.600 -0.213 0.000 0.991 43 S CA 1.184 59.266 58.200 -0.197 0.000 0.957 43 S CB 0.110 63.149 63.200 -0.267 0.000 0.756 43 S HN 0.426 nan 8.310 nan 0.000 0.521 44 A N 0.786 123.498 122.820 -0.181 0.000 2.108 44 A HA 0.528 4.848 4.320 -0.000 0.000 0.206 44 A C 1.884 179.380 177.584 -0.147 0.000 1.212 44 A CA -0.109 51.863 52.037 -0.109 0.000 0.843 44 A CB -0.260 18.745 19.000 0.008 0.000 0.902 44 A HN 0.474 nan 8.150 nan 0.000 0.477 45 L N 0.801 121.933 121.223 -0.152 0.000 2.622 45 L HA -0.053 4.287 4.340 -0.000 0.000 0.233 45 L C 2.044 178.801 176.870 -0.188 0.000 1.156 45 L CA 0.712 55.482 54.840 -0.118 0.000 0.866 45 L CB -0.525 41.484 42.059 -0.083 0.000 0.980 45 L HN 0.650 nan 8.230 nan 0.000 0.448 46 I N -4.397 115.948 120.570 -0.375 0.000 2.928 46 I HA -0.092 4.078 4.170 -0.000 0.000 0.266 46 I C 0.529 176.404 176.117 -0.405 0.000 1.234 46 I CA 0.196 61.206 61.300 -0.483 0.000 1.483 46 I CB -0.439 37.069 38.000 -0.821 0.000 1.097 46 I HN -0.087 nan 8.210 nan 0.000 0.455 47 Y N 2.664 122.884 120.300 -0.134 0.000 2.335 47 Y HA 0.360 4.909 4.550 -0.000 0.000 0.331 47 Y C 0.549 176.404 175.900 -0.075 0.000 1.094 47 Y CA -0.809 57.224 58.100 -0.112 0.000 1.253 47 Y CB 0.659 39.037 38.460 -0.136 0.000 1.203 47 Y HN -0.063 nan 8.280 nan 0.000 0.508 48 K N 2.641 123.118 120.400 0.128 0.000 2.322 48 K HA 0.453 4.773 4.320 -0.000 0.000 0.283 48 K C 0.340 176.981 176.600 0.069 0.000 1.042 48 K CA 0.276 56.604 56.287 0.068 0.000 0.958 48 K CB 0.800 33.329 32.500 0.048 0.000 0.984 48 K HN 0.963 nan 8.250 nan 0.000 0.473 52 I N 0.259 120.913 120.570 0.141 0.000 2.703 52 I HA 0.268 4.438 4.170 -0.000 0.000 0.259 52 I C 1.875 177.900 176.117 -0.153 0.000 1.151 52 I CA 1.705 63.018 61.300 0.022 0.000 1.470 52 I CB -0.009 38.012 38.000 0.035 0.000 1.112 52 I HN 0.033 nan 8.210 nan 0.000 0.437 53 G N 0.769 109.475 108.800 -0.156 0.000 2.534 53 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 53 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 53 G C 1.516 176.387 174.900 -0.048 0.000 1.128 53 G CA 1.061 45.782 45.100 -0.632 0.000 0.784 53 G HN 0.548 nan 8.290 nan 0.000 0.542 54 T N -3.029 111.614 114.554 0.150 0.000 3.086 54 T HA 0.488 4.838 4.350 -0.000 0.000 0.250 54 T C 1.500 176.214 174.700 0.024 0.000 1.074 54 T CA 0.926 63.097 62.100 0.119 0.000 0.988 54 T CB 0.117 69.058 68.868 0.123 0.000 0.988 54 T HN 1.279 nan 8.240 nan 0.000 0.530 55 A N 0.872 123.681 122.820 -0.018 0.000 2.832 55 A HA -0.215 4.105 4.320 -0.000 0.000 0.280 55 A C 0.491 178.058 177.584 -0.027 0.000 1.464 55 A CA 1.151 53.169 52.037 -0.031 0.000 0.804 55 A CB -2.569 16.416 19.000 -0.024 0.000 1.020 55 A HN 0.800 nan 8.150 nan 0.000 0.563 56 K N -0.083 120.304 120.400 -0.023 0.000 2.436 56 K HA 0.335 4.655 4.320 -0.000 0.000 0.275 56 K C -2.247 174.307 176.600 -0.077 0.000 0.999 56 K CA -1.095 55.162 56.287 -0.050 0.000 0.980 56 K CB 0.298 32.779 32.500 -0.032 0.000 0.919 56 K HN 0.245 nan 8.250 nan 0.000 0.484 57 P HA -0.015 nan 4.420 nan 0.000 0.268 57 P C -1.147 176.088 177.300 -0.108 0.000 1.205 57 P CA -0.326 62.687 63.100 -0.144 0.000 0.771 57 P CB 0.481 32.005 31.700 -0.294 0.000 0.858 58 N N 1.632 120.294 118.700 -0.064 0.000 2.317 58 N HA 0.143 4.883 4.740 -0.000 0.000 0.245 58 N C 1.074 176.559 175.510 -0.042 0.000 1.294 58 N CA -0.037 52.987 53.050 -0.042 0.000 0.924 58 N CB -0.327 38.146 38.487 -0.023 0.000 1.186 58 N HN 0.282 nan 8.380 nan 0.000 0.495 59 A N -0.484 122.320 122.820 -0.025 0.000 1.908 59 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 59 A C 2.025 179.602 177.584 -0.012 0.000 1.181 59 A CA 1.883 53.909 52.037 -0.018 0.000 0.627 59 A CB -1.163 17.832 19.000 -0.008 0.000 0.818 59 A HN 0.912 nan 8.150 nan 0.000 0.445 60 E N -0.049 120.146 120.200 -0.008 0.000 2.051 60 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 60 E C 1.900 178.501 176.600 0.002 0.000 0.991 60 E CA 1.475 57.874 56.400 -0.001 0.000 0.799 60 E CB -0.168 29.532 29.700 -0.000 0.000 0.748 60 E HN 0.762 nan 8.360 nan 0.000 0.449 61 E N 0.393 120.591 120.200 -0.004 0.000 2.077 61 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 61 E C 2.307 178.920 176.600 0.020 0.000 0.989 61 E CA 1.028 57.432 56.400 0.007 0.000 0.800 61 E CB -0.105 29.591 29.700 -0.006 0.000 0.746 61 E HN 0.348 nan 8.360 nan 0.000 0.452 62 L N 0.505 121.720 121.223 -0.013 0.000 2.201 62 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 62 L C 2.315 179.206 176.870 0.035 0.000 1.105 62 L CA 0.180 55.023 54.840 0.004 0.000 0.775 62 L CB -0.187 41.843 42.059 -0.048 0.000 0.913 62 L HN 0.154 nan 8.230 nan 0.000 0.440 63 L N -0.104 121.130 121.223 0.019 0.000 2.056 63 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 63 L C 2.683 179.569 176.870 0.027 0.000 1.078 63 L CA 2.021 56.873 54.840 0.020 0.000 0.749 63 L CB -1.017 41.049 42.059 0.012 0.000 0.901 63 L HN 0.162 nan 8.230 nan 0.000 0.433 64 A N -0.872 121.966 122.820 0.030 0.000 1.855 64 A HA 0.243 4.563 4.320 -0.000 0.000 0.215 64 A C 1.321 178.930 177.584 0.042 0.000 1.191 64 A CA 1.189 53.245 52.037 0.031 0.000 0.613 64 A CB -0.712 18.305 19.000 0.029 0.000 0.829 64 A HN 0.354 nan 8.150 nan 0.000 0.442 65 A N 0.176 123.039 122.820 0.073 0.000 2.431 65 A HA 0.634 4.954 4.320 -0.000 0.000 0.318 65 A C -2.966 174.723 177.584 0.175 0.000 1.330 65 A CA -1.583 50.508 52.037 0.090 0.000 0.804 65 A CB 0.376 19.427 19.000 0.085 0.000 1.135 65 A HN 0.166 nan 8.150 nan 0.000 0.483 66 P HA 0.253 nan 4.420 nan 0.000 0.268 66 P C -0.657 176.757 177.300 0.190 0.000 1.204 66 P CA 0.564 63.751 63.100 0.145 0.000 0.768 66 P CB 0.400 32.140 31.700 0.067 0.000 0.842 67 H N 2.003 121.072 119.070 -0.002 0.000 2.469 67 H HA 0.443 4.999 4.556 -0.000 0.000 0.342 67 H C 0.514 175.837 175.328 -0.008 0.000 1.115 67 H CA -0.416 55.630 56.048 -0.003 0.000 1.204 67 H CB 0.902 30.660 29.762 -0.006 0.000 1.492 67 H HN 0.162 nan 8.280 nan 0.000 0.499 68 R N 2.106 122.655 120.500 0.082 0.000 2.532 68 R HA 0.294 4.634 4.340 -0.000 0.000 0.272 68 R C 0.298 176.624 176.300 0.044 0.000 1.032 68 R CA -0.795 55.329 56.100 0.040 0.000 1.089 68 R CB 0.426 30.728 30.300 0.003 0.000 1.098 68 R HN 0.857 nan 8.270 nan 0.000 0.526 69 L N 0.072 121.301 121.223 0.011 0.000 3.717 69 L HA -0.243 4.097 4.340 -0.000 0.000 0.411 69 L C -0.594 176.249 176.870 -0.046 0.000 1.233 69 L CA 0.398 55.230 54.840 -0.014 0.000 0.917 69 L CB -1.630 40.449 42.059 0.034 0.000 1.902 69 L HN 0.445 nan 8.230 nan 0.000 0.894 70 L N 0.377 121.581 121.223 -0.031 0.000 2.334 70 L HA 0.467 4.807 4.340 -0.000 0.000 0.276 70 L C 0.469 177.301 176.870 -0.063 0.000 1.014 70 L CA -0.631 54.177 54.840 -0.053 0.000 0.815 70 L CB 1.548 43.590 42.059 -0.029 0.000 1.268 70 L HN 0.108 nan 8.230 nan 0.000 0.428 71 D N 2.688 123.042 120.400 -0.077 0.000 2.697 71 D HA -0.203 4.437 4.640 -0.000 0.000 0.238 71 D C 0.577 176.845 176.300 -0.053 0.000 1.152 71 D CA 1.072 55.044 54.000 -0.047 0.000 0.666 71 D CB -0.680 40.108 40.800 -0.020 0.000 1.037 71 D HN 0.615 nan 8.370 nan 0.000 0.423 72 I N -3.736 116.771 120.570 -0.105 0.000 4.025 72 I HA 0.274 4.444 4.170 -0.000 0.000 0.336 72 I C 0.519 176.590 176.117 -0.077 0.000 1.390 72 I CA -0.164 61.082 61.300 -0.090 0.000 1.099 72 I CB 0.500 38.428 38.000 -0.121 0.000 1.049 72 I HN -0.138 nan 8.210 nan 0.000 0.394 73 R N 0.940 121.406 120.500 -0.055 0.000 2.643 73 R HA 0.318 4.658 4.340 -0.000 0.000 0.269 73 R C -1.590 174.815 176.300 0.174 0.000 1.037 73 R CA -0.732 55.396 56.100 0.047 0.000 0.894 73 R CB 2.460 32.767 30.300 0.011 0.000 1.238 73 R HN 0.079 nan 8.270 nan 0.000 0.459 74 D N 2.388 122.869 120.400 0.134 0.000 2.256 74 D HA 0.180 4.820 4.640 -0.000 0.000 0.250 74 D C -1.337 174.973 176.300 0.017 0.000 1.093 74 D CA -1.915 52.129 54.000 0.073 0.000 0.882 74 D CB 1.283 42.102 40.800 0.032 0.000 1.185 74 D HN 0.126 nan 8.370 nan 0.000 0.437 75 P HA -0.175 nan 4.420 nan 0.000 0.227 75 P C 0.642 177.686 177.300 -0.427 0.000 1.145 75 P CA 0.816 63.546 63.100 -0.617 0.000 0.769 75 P CB -0.032 31.359 31.700 -0.515 0.000 0.769 76 S N -1.475 114.107 115.700 -0.197 0.000 2.501 76 S HA -0.040 4.429 4.470 -0.000 0.000 0.220 76 S C 1.056 175.615 174.600 -0.067 0.000 0.997 76 S CA -0.342 57.771 58.200 -0.144 0.000 0.919 76 S CB -0.648 62.508 63.200 -0.073 0.000 0.778 76 S HN 0.336 nan 8.310 nan 0.000 0.523 77 Q N 1.286 121.091 119.800 0.008 0.000 2.333 77 Q HA 0.766 5.106 4.340 -0.000 0.000 0.265 77 Q C -0.578 175.535 176.000 0.188 0.000 0.989 77 Q CA -0.898 54.958 55.803 0.088 0.000 0.842 77 Q CB 1.596 30.395 28.738 0.102 0.000 1.262 77 Q HN 0.201 nan 8.270 nan 0.000 0.451 78 A N 3.278 126.193 122.820 0.159 0.000 2.425 78 A HA 0.348 4.667 4.320 -0.000 0.000 0.242 78 A C -1.217 176.536 177.584 0.282 0.000 1.077 78 A CA -0.119 52.053 52.037 0.224 0.000 0.781 78 A CB 0.282 19.368 19.000 0.144 0.000 1.020 78 A HN 0.769 nan 8.150 nan 0.000 0.494 79 Y N 0.281 120.651 120.300 0.117 0.000 2.675 79 Y HA 0.623 5.173 4.550 -0.000 0.000 0.328 79 Y C 0.486 176.420 175.900 0.056 0.000 1.092 79 Y CA -0.313 57.818 58.100 0.052 0.000 1.190 79 Y CB 1.843 40.307 38.460 0.008 0.000 1.350 79 Y HN 1.018 nan 8.280 nan 0.000 0.525 80 S N -0.079 115.414 115.700 -0.345 0.000 2.596 80 S HA 0.645 5.115 4.470 -0.000 0.000 0.270 80 S C -0.012 174.255 174.600 -0.556 0.000 1.155 80 S CA -0.378 57.673 58.200 -0.248 0.000 0.827 80 S CB 1.055 64.152 63.200 -0.173 0.000 1.130 80 S HN 1.041 nan 8.310 nan 0.000 0.467 81 A N 1.096 123.704 122.820 -0.352 0.000 1.978 81 A HA 0.230 4.550 4.320 -0.000 0.000 0.220 81 A C 2.226 179.587 177.584 -0.372 0.000 1.170 81 A CA 2.054 53.779 52.037 -0.520 0.000 0.636 81 A CB -1.507 17.464 19.000 -0.048 0.000 0.810 81 A HN 1.524 nan 8.150 nan 0.000 0.448 82 A N -0.130 122.526 122.820 -0.273 0.000 1.897 82 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 82 A C 1.784 179.186 177.584 -0.302 0.000 1.181 82 A CA 1.599 53.507 52.037 -0.215 0.000 0.620 82 A CB -0.427 18.488 19.000 -0.142 0.000 0.821 82 A HN 0.468 nan 8.150 nan 0.000 0.443 83 D N -0.946 119.178 120.400 -0.460 0.000 2.144 83 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 83 D C 1.640 177.607 176.300 -0.556 0.000 0.978 83 D CA 1.248 54.929 54.000 -0.532 0.000 0.833 83 D CB -0.399 39.944 40.800 -0.762 0.000 0.961 83 D HN 0.476 nan 8.370 nan 0.000 0.470 84 F N 2.296 121.732 119.950 -0.856 0.000 2.069 84 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 84 F C 2.420 178.041 175.800 -0.297 0.000 1.113 84 F CA 1.476 59.184 58.000 -0.487 0.000 1.214 84 F CB -0.181 38.353 39.000 -0.777 0.000 0.978 84 F HN -0.250 nan 8.300 nan 0.000 0.474 85 R N 0.476 120.721 120.500 -0.425 0.000 2.096 85 R HA -0.234 4.106 4.340 -0.000 0.000 0.240 85 R C 2.665 178.756 176.300 -0.348 0.000 1.139 85 R CA 1.933 57.814 56.100 -0.366 0.000 0.952 85 R CB -0.521 29.701 30.300 -0.130 0.000 0.854 85 R HN 0.343 nan 8.270 nan 0.000 0.436 86 R N 0.327 120.667 120.500 -0.268 0.000 2.080 86 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 86 R C 1.498 177.674 176.300 -0.206 0.000 1.137 86 R CA 2.224 58.209 56.100 -0.191 0.000 0.943 86 R CB -0.340 29.870 30.300 -0.150 0.000 0.846 86 R HN 0.260 nan 8.270 nan 0.000 0.431 87 D N 0.215 120.474 120.400 -0.235 0.000 2.144 87 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 87 D C 1.715 177.851 176.300 -0.273 0.000 0.984 87 D CA 1.450 55.338 54.000 -0.187 0.000 0.834 87 D CB -0.234 40.517 40.800 -0.082 0.000 0.955 87 D HN 0.418 nan 8.370 nan 0.000 0.465 88 A N 0.746 123.259 122.820 -0.510 0.000 1.855 88 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 88 A C 2.117 179.524 177.584 -0.295 0.000 1.191 88 A CA 0.751 52.471 52.037 -0.528 0.000 0.613 88 A CB -0.720 17.681 19.000 -0.998 0.000 0.829 88 A HN 0.129 nan 8.150 nan 0.000 0.442 89 L N -0.117 120.956 121.223 -0.250 0.000 2.013 89 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 89 L C 2.942 179.772 176.870 -0.067 0.000 1.073 89 L CA 2.147 56.916 54.840 -0.118 0.000 0.753 89 L CB -1.190 40.824 42.059 -0.076 0.000 0.890 89 L HN 0.429 nan 8.230 nan 0.000 0.432 90 A N -1.455 121.315 122.820 -0.084 0.000 1.877 90 A HA -0.115 4.204 4.320 -0.000 0.000 0.216 90 A C 1.373 178.932 177.584 -0.042 0.000 1.186 90 A CA 0.833 52.841 52.037 -0.049 0.000 0.620 90 A CB -0.419 18.548 19.000 -0.055 0.000 0.822 90 A HN 0.417 nan 8.150 nan 0.000 0.443 94 D N 1.038 121.456 120.400 0.031 0.000 2.104 94 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 94 D C 1.772 178.086 176.300 0.024 0.000 0.994 94 D CA 1.946 55.957 54.000 0.019 0.000 0.830 94 D CB -0.144 40.660 40.800 0.005 0.000 0.959 94 D HN 0.548 nan 8.370 nan 0.000 0.452 95 I N 0.668 121.254 120.570 0.026 0.000 2.099 95 I HA -0.272 3.898 4.170 -0.000 0.000 0.239 95 I C 2.815 178.958 176.117 0.043 0.000 1.066 95 I CA 1.804 63.120 61.300 0.028 0.000 1.324 95 I CB -0.803 37.210 38.000 0.021 0.000 1.037 95 I HN 0.159 nan 8.210 nan 0.000 0.401 96 T N -0.040 114.561 114.554 0.077 0.000 2.929 96 T HA -0.073 4.277 4.350 -0.000 0.000 0.271 96 T C 1.795 176.520 174.700 0.041 0.000 1.085 96 T CA 1.128 63.276 62.100 0.079 0.000 1.125 96 T CB -0.202 68.752 68.868 0.143 0.000 0.874 96 T HN 0.370 nan 8.240 nan 0.000 0.494 97 A N 0.720 123.561 122.820 0.035 0.000 2.066 97 A HA 0.565 4.885 4.320 -0.000 0.000 0.218 97 A C 2.380 179.972 177.584 0.013 0.000 1.157 97 A CA 1.126 53.173 52.037 0.018 0.000 0.670 97 A CB -0.781 18.228 19.000 0.016 0.000 0.804 97 A HN 0.793 nan 8.150 nan 0.000 0.453 98 A N -1.462 121.368 122.820 0.016 0.000 2.415 98 A HA 0.457 4.777 4.320 -0.000 0.000 0.248 98 A C 1.564 179.154 177.584 0.011 0.000 1.299 98 A CA 0.851 52.894 52.037 0.011 0.000 0.899 98 A CB -1.064 17.942 19.000 0.011 0.000 0.997 98 A HN 1.732 nan 8.150 nan 0.000 0.506 99 G N -0.345 108.462 108.800 0.012 0.000 2.168 99 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.257 99 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.257 99 G C 0.378 175.285 174.900 0.012 0.000 0.997 99 G CA 0.794 45.900 45.100 0.010 0.000 0.708 99 G HN 0.682 nan 8.290 nan 0.000 0.520 100 R N -1.242 119.269 120.500 0.018 0.000 2.944 100 R HA 0.830 5.170 4.340 -0.000 0.000 0.233 100 R C -0.073 176.244 176.300 0.028 0.000 1.346 100 R CA -1.023 55.087 56.100 0.017 0.000 1.082 100 R CB 1.116 31.423 30.300 0.012 0.000 1.434 100 R HN 0.175 nan 8.270 nan 0.000 0.510 101 I N 2.019 122.603 120.570 0.023 0.000 2.406 101 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 101 I C -2.330 173.803 176.117 0.026 0.000 0.999 101 I CA -2.639 58.680 61.300 0.032 0.000 1.124 101 I CB 2.254 40.266 38.000 0.019 0.000 1.289 101 I HN 0.173 nan 8.210 nan 0.000 0.441 102 P HA 0.142 nan 4.420 nan 0.000 0.271 102 P C -0.821 176.506 177.300 0.045 0.000 1.226 102 P CA -0.078 63.029 63.100 0.012 0.000 0.765 102 P CB 0.577 32.254 31.700 -0.037 0.000 0.835 103 L N 4.773 126.021 121.223 0.042 0.000 2.337 103 L HA 0.319 4.659 4.340 -0.000 0.000 0.269 103 L C -0.794 176.129 176.870 0.089 0.000 1.018 103 L CA -0.750 54.136 54.840 0.077 0.000 0.876 103 L CB 0.375 42.448 42.059 0.024 0.000 1.236 103 L HN 0.121 nan 8.230 nan 0.000 0.436 104 L N 5.946 127.290 121.223 0.201 0.000 2.315 104 L HA 0.353 4.693 4.340 -0.000 0.000 0.283 104 L C -0.137 176.881 176.870 0.247 0.000 1.089 104 L CA -0.152 54.808 54.840 0.200 0.000 0.833 104 L CB 1.095 43.307 42.059 0.256 0.000 1.170 104 L HN 0.290 nan 8.230 nan 0.000 0.442 105 V N 1.739 121.737 119.914 0.140 0.000 2.555 105 V HA 1.013 5.133 4.120 -0.000 0.000 0.302 105 V C 0.447 176.622 176.094 0.135 0.000 1.038 105 V CA -0.478 61.913 62.300 0.151 0.000 0.887 105 V CB 1.474 33.328 31.823 0.052 0.000 0.991 105 V HN 1.008 nan 8.190 nan 0.000 0.434 106 G N 2.117 111.036 108.800 0.197 0.000 2.324 106 G HA2 0.505 4.465 3.960 -0.000 0.000 0.293 106 G HA3 0.505 4.465 3.960 -0.000 0.000 0.293 106 G C -0.085 174.887 174.900 0.120 0.000 1.297 106 G CA 0.027 45.170 45.100 0.071 0.000 0.853 106 G HN 1.107 nan 8.290 nan 0.000 0.535 107 G N -0.811 107.979 108.800 -0.017 0.000 3.839 107 G HA2 0.499 4.459 3.960 -0.000 0.000 0.286 107 G HA3 0.499 4.459 3.960 -0.000 0.000 0.286 107 G C 0.301 175.122 174.900 -0.132 0.000 1.005 107 G CA 0.992 46.070 45.100 -0.036 0.000 0.824 107 G HN 0.756 nan 8.290 nan 0.000 0.489 111 Y N -0.056 120.035 120.300 -0.349 0.000 2.163 111 Y HA -0.040 4.510 4.550 -0.000 0.000 0.288 111 Y C 2.391 178.115 175.900 -0.294 0.000 1.136 111 Y CA 1.697 59.512 58.100 -0.475 0.000 1.147 111 Y CB -1.048 36.682 38.460 -1.216 0.000 0.987 111 Y HN 0.179 nan 8.280 nan 0.000 0.509 112 F N 0.567 120.429 119.950 -0.147 0.000 2.091 112 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 112 F C 2.476 178.396 175.800 0.201 0.000 1.103 112 F CA 2.049 59.964 58.000 -0.143 0.000 1.228 112 F CB -0.704 38.095 39.000 -0.336 0.000 0.984 112 F HN -0.014 nan 8.300 nan 0.000 0.477 113 K N 0.419 121.094 120.400 0.458 0.000 2.002 113 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 113 K C 2.242 178.951 176.600 0.183 0.000 1.048 113 K CA 1.528 57.975 56.287 0.266 0.000 0.930 113 K CB -0.532 31.996 32.500 0.046 0.000 0.714 113 K HN 0.117 nan 8.250 nan 0.000 0.438 114 A N 0.989 123.899 122.820 0.150 0.000 1.940 114 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 114 A C 2.137 179.809 177.584 0.146 0.000 1.176 114 A CA 1.733 53.842 52.037 0.120 0.000 0.631 114 A CB -0.759 18.293 19.000 0.088 0.000 0.814 114 A HN 0.442 nan 8.150 nan 0.000 0.446 115 L N -1.168 120.189 121.223 0.224 0.000 2.056 115 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 115 L C 2.218 179.246 176.870 0.262 0.000 1.078 115 L CA 1.835 56.810 54.840 0.225 0.000 0.749 115 L CB -0.489 41.754 42.059 0.306 0.000 0.901 115 L HN 0.343 nan 8.230 nan 0.000 0.433 116 L N -0.470 120.968 121.223 0.358 0.000 2.005 116 L HA -0.129 4.210 4.340 -0.000 0.000 0.207 116 L C 2.266 179.238 176.870 0.170 0.000 1.072 116 L CA 1.903 56.940 54.840 0.329 0.000 0.744 116 L CB -0.556 41.769 42.059 0.443 0.000 0.895 116 L HN 0.378 nan 8.230 nan 0.000 0.433 117 E N -0.869 119.406 120.200 0.124 0.000 2.400 117 E HA 0.324 4.674 4.350 -0.000 0.000 0.195 117 E C 0.843 177.479 176.600 0.059 0.000 1.012 117 E CA 0.396 56.835 56.400 0.065 0.000 0.875 117 E CB 0.159 29.876 29.700 0.028 0.000 0.859 117 E HN 0.555 nan 8.360 nan 0.000 0.498 118 G N 0.908 109.751 108.800 0.072 0.000 2.710 118 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.668 118 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.668 118 G C -1.369 173.555 174.900 0.040 0.000 1.320 118 G CA -0.880 44.250 45.100 0.050 0.000 0.860 118 G HN 0.022 nan 8.290 nan 0.000 0.538 119 L N 0.399 121.637 121.223 0.025 0.000 2.408 119 L HA 0.699 5.039 4.340 -0.000 0.000 0.268 119 L C 0.789 177.668 176.870 0.015 0.000 0.986 119 L CA -0.511 54.341 54.840 0.021 0.000 0.820 119 L CB 1.911 43.976 42.059 0.010 0.000 1.303 119 L HN 1.022 nan 8.230 nan 0.000 0.411 120 S N 3.849 119.560 115.700 0.017 0.000 2.549 120 S HA 0.359 4.829 4.470 -0.000 0.000 0.283 120 S C -2.421 172.185 174.600 0.011 0.000 1.320 120 S CA -0.936 57.272 58.200 0.014 0.000 1.058 120 S CB -0.004 63.206 63.200 0.016 0.000 0.882 120 S HN 0.401 nan 8.310 nan 0.000 0.498 121 P HA 0.233 nan 4.420 nan 0.000 0.262 121 P C -0.869 176.436 177.300 0.009 0.000 1.199 121 P CA 0.353 63.456 63.100 0.005 0.000 0.763 121 P CB 0.192 31.894 31.700 0.004 0.000 0.790 122 L N 4.934 126.161 121.223 0.007 0.000 2.376 122 L HA 0.547 4.887 4.340 -0.000 0.000 0.258 122 L C -2.223 174.653 176.870 0.010 0.000 1.013 122 L CA -2.398 52.450 54.840 0.013 0.000 0.822 122 L CB 1.838 43.907 42.059 0.016 0.000 1.388 122 L HN 0.145 nan 8.230 nan 0.000 0.413 123 P HA 0.229 nan 4.420 nan 0.000 0.271 123 P C -0.572 176.737 177.300 0.015 0.000 1.218 123 P CA -0.149 62.960 63.100 0.016 0.000 0.780 123 P CB 0.825 32.538 31.700 0.023 0.000 0.901 124 S N 0.534 116.240 115.700 0.010 0.000 2.633 124 S HA 0.436 4.906 4.470 -0.000 0.000 0.257 124 S C 0.266 174.880 174.600 0.024 0.000 1.265 124 S CA -0.430 57.775 58.200 0.009 0.000 0.980 124 S CB 0.153 63.353 63.200 0.001 0.000 1.017 124 S HN 0.634 nan 8.310 nan 0.000 0.577 125 A N 1.062 123.899 122.820 0.028 0.000 2.425 125 A HA 0.330 4.649 4.320 -0.000 0.000 0.249 125 A C -0.086 177.525 177.584 0.045 0.000 1.084 125 A CA -0.149 51.914 52.037 0.043 0.000 0.781 125 A CB -0.003 19.027 19.000 0.050 0.000 1.019 125 A HN 0.659 nan 8.150 nan 0.000 0.490 126 D N 3.003 123.437 120.400 0.056 0.000 2.446 126 D HA 0.374 5.014 4.640 -0.000 0.000 0.251 126 D C -2.038 174.299 176.300 0.062 0.000 1.137 126 D CA -1.802 52.230 54.000 0.053 0.000 0.890 126 D CB 1.505 42.337 40.800 0.055 0.000 1.071 126 D HN 0.099 nan 8.370 nan 0.000 0.528 127 P HA -0.192 nan 4.420 nan 0.000 0.218 127 P C 0.978 178.311 177.300 0.055 0.000 1.154 127 P CA 1.326 64.461 63.100 0.058 0.000 0.872 127 P CB 0.528 32.258 31.700 0.050 0.000 0.790 128 E N -0.788 119.439 120.200 0.045 0.000 2.031 128 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 128 E C 1.987 178.616 176.600 0.048 0.000 0.994 128 E CA 1.463 57.885 56.400 0.036 0.000 0.800 128 E CB -0.777 28.937 29.700 0.024 0.000 0.752 128 E HN 0.123 nan 8.360 nan 0.000 0.447 129 V N 0.566 120.521 119.914 0.068 0.000 2.809 129 V HA -0.143 3.977 4.120 -0.000 0.000 0.256 129 V C 1.802 177.977 176.094 0.135 0.000 1.080 129 V CA 1.397 63.760 62.300 0.105 0.000 1.102 129 V CB -0.293 31.620 31.823 0.151 0.000 0.705 129 V HN 0.156 nan 8.190 nan 0.000 0.475 130 R N 0.335 120.905 120.500 0.117 0.000 2.093 130 R HA 0.159 4.499 4.340 -0.000 0.000 0.224 130 R C 2.510 178.876 176.300 0.111 0.000 1.101 130 R CA 1.231 57.411 56.100 0.133 0.000 0.979 130 R CB -0.538 29.835 30.300 0.122 0.000 0.877 130 R HN 0.619 nan 8.270 nan 0.000 0.441 131 A N 1.360 124.226 122.820 0.076 0.000 1.898 131 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 131 A C 2.078 179.680 177.584 0.031 0.000 1.181 131 A CA 1.040 53.106 52.037 0.049 0.000 0.620 131 A CB -0.299 18.719 19.000 0.031 0.000 0.819 131 A HN 0.183 nan 8.150 nan 0.000 0.442 132 R N -0.673 119.846 120.500 0.032 0.000 2.096 132 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 132 R C 1.950 178.258 176.300 0.012 0.000 1.127 132 R CA 1.510 57.614 56.100 0.007 0.000 0.968 132 R CB -0.431 29.864 30.300 -0.007 0.000 0.861 132 R HN 0.566 nan 8.270 nan 0.000 0.440 133 I N 0.673 121.285 120.570 0.070 0.000 2.252 133 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 133 I C 2.330 178.395 176.117 -0.086 0.000 1.102 133 I CA 1.094 62.433 61.300 0.066 0.000 1.385 133 I CB -0.158 37.963 38.000 0.203 0.000 1.064 133 I HN 0.139 nan 8.210 nan 0.000 0.414 134 E N 0.408 120.602 120.200 -0.011 0.000 2.110 134 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 134 E C 2.054 178.576 176.600 -0.130 0.000 0.988 134 E CA 1.161 57.531 56.400 -0.049 0.000 0.804 134 E CB -0.177 29.566 29.700 0.072 0.000 0.745 134 E HN 0.546 nan 8.360 nan 0.000 0.458 135 Q N 0.476 120.228 119.800 -0.080 0.000 2.084 135 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 135 Q C 2.172 178.098 176.000 -0.124 0.000 0.978 135 Q CA 1.338 57.092 55.803 -0.081 0.000 0.844 135 Q CB 0.004 28.713 28.738 -0.050 0.000 0.898 135 Q HN 0.231 nan 8.270 nan 0.000 0.426 136 Q N -0.898 118.818 119.800 -0.141 0.000 2.369 136 Q HA -0.092 4.248 4.340 -0.000 0.000 0.206 136 Q C 1.537 177.381 176.000 -0.259 0.000 0.963 136 Q CA 0.840 56.552 55.803 -0.152 0.000 0.894 136 Q CB 0.086 28.763 28.738 -0.101 0.000 0.965 136 Q HN 0.421 nan 8.270 nan 0.000 0.475 137 A N 0.239 122.793 122.820 -0.444 0.000 1.935 137 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 137 A C 2.187 179.531 177.584 -0.399 0.000 1.178 137 A CA 1.011 52.617 52.037 -0.719 0.000 0.640 137 A CB -0.548 17.470 19.000 -1.637 0.000 0.825 137 A HN 0.465 nan 8.150 nan 0.000 0.447 138 A N -0.316 122.353 122.820 -0.252 0.000 2.015 138 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 138 A C 1.893 179.423 177.584 -0.091 0.000 1.163 138 A CA 1.724 53.688 52.037 -0.121 0.000 0.646 138 A CB -0.319 18.638 19.000 -0.071 0.000 0.806 138 A HN 0.613 nan 8.150 nan 0.000 0.448 139 E N -1.063 119.074 120.200 -0.104 0.000 2.075 139 E HA -0.050 4.299 4.350 -0.000 0.000 0.190 139 E C 1.772 178.333 176.600 -0.064 0.000 0.969 139 E CA 0.999 57.356 56.400 -0.071 0.000 0.815 139 E CB 0.068 29.729 29.700 -0.065 0.000 0.776 139 E HN 0.726 nan 8.360 nan 0.000 0.457 140 Q N -0.858 118.890 119.800 -0.088 0.000 2.189 140 Q HA 0.258 4.598 4.340 -0.000 0.000 0.223 140 Q C 0.050 176.010 176.000 -0.066 0.000 0.828 140 Q CA 0.145 55.911 55.803 -0.062 0.000 0.967 140 Q CB 2.158 30.867 28.738 -0.049 0.000 1.139 140 Q HN 0.208 nan 8.270 nan 0.000 0.497 141 G N 0.439 109.162 108.800 -0.128 0.000 2.730 141 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.686 141 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.686 141 G C -0.547 174.263 174.900 -0.150 0.000 1.343 141 G CA -0.588 44.446 45.100 -0.111 0.000 0.826 141 G HN 0.377 nan 8.290 nan 0.000 0.582 142 W N 0.222 121.554 121.300 0.053 0.000 2.961 142 W HA 0.265 4.924 4.660 -0.000 0.000 0.240 142 W C 2.183 178.749 176.519 0.078 0.000 1.305 142 W CA 0.820 58.206 57.345 0.068 0.000 1.465 142 W CB 0.152 29.650 29.460 0.064 0.000 1.135 142 W HN 0.758 nan 8.180 nan 0.000 0.688 143 E N -0.161 120.160 120.200 0.201 0.000 2.076 143 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 143 E C 2.317 179.000 176.600 0.138 0.000 0.979 143 E CA 1.902 58.394 56.400 0.153 0.000 0.807 143 E CB -0.668 29.087 29.700 0.092 0.000 0.761 143 E HN 0.111 nan 8.360 nan 0.000 0.454 144 S N 0.650 116.400 115.700 0.083 0.000 2.399 144 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 144 S C 2.011 176.667 174.600 0.093 0.000 1.022 144 S CA 0.849 59.089 58.200 0.065 0.000 0.983 144 S CB -0.430 62.783 63.200 0.022 0.000 0.803 144 S HN 0.119 nan 8.310 nan 0.000 0.480 145 L N 0.674 121.968 121.223 0.119 0.000 2.109 145 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 145 L C 2.985 179.959 176.870 0.173 0.000 1.086 145 L CA 1.502 56.437 54.840 0.160 0.000 0.760 145 L CB -0.679 41.499 42.059 0.199 0.000 0.910 145 L HN 0.442 nan 8.230 nan 0.000 0.437 146 H N 0.308 119.454 119.070 0.126 0.000 2.428 146 H HA -0.116 4.440 4.556 -0.000 0.000 0.296 146 H C 2.214 177.565 175.328 0.037 0.000 1.062 146 H CA 1.143 57.239 56.048 0.079 0.000 1.350 146 H CB 0.407 30.209 29.762 0.068 0.000 1.403 146 H HN 0.071 nan 8.280 nan 0.000 0.533 147 R N 1.384 121.960 120.500 0.126 0.000 2.189 147 R HA -0.076 4.264 4.340 -0.000 0.000 0.218 147 R C 2.396 178.698 176.300 0.004 0.000 1.074 147 R CA 1.479 57.616 56.100 0.062 0.000 0.991 147 R CB -0.410 29.937 30.300 0.079 0.000 0.883 147 R HN 0.513 nan 8.270 nan 0.000 0.457 148 Q N -0.610 119.202 119.800 0.020 0.000 2.212 148 Q HA -0.043 4.297 4.340 -0.000 0.000 0.199 148 Q C 1.700 177.672 176.000 -0.047 0.000 0.950 148 Q CA 0.948 56.769 55.803 0.029 0.000 0.863 148 Q CB -0.095 28.712 28.738 0.115 0.000 0.944 148 Q HN 0.366 nan 8.270 nan 0.000 0.465 149 L N 0.889 122.045 121.223 -0.113 0.000 2.201 149 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 149 L C 2.301 179.029 176.870 -0.237 0.000 1.105 149 L CA 1.741 56.458 54.840 -0.205 0.000 0.775 149 L CB -0.313 41.603 42.059 -0.238 0.000 0.913 149 L HN 0.321 nan 8.230 nan 0.000 0.440 150 Q N -0.599 119.061 119.800 -0.234 0.000 2.226 150 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 150 Q C 1.857 177.781 176.000 -0.126 0.000 0.975 150 Q CA 1.884 57.576 55.803 -0.186 0.000 0.866 150 Q CB 0.090 28.746 28.738 -0.136 0.000 0.915 150 Q HN 0.685 nan 8.270 nan 0.000 0.440 151 E N -0.785 119.348 120.200 -0.111 0.000 2.060 151 E HA -0.117 4.233 4.350 -0.000 0.000 0.189 151 E C 2.089 178.607 176.600 -0.136 0.000 0.974 151 E CA 1.250 57.597 56.400 -0.088 0.000 0.808 151 E CB 0.085 29.758 29.700 -0.045 0.000 0.768 151 E HN 0.368 nan 8.360 nan 0.000 0.453 152 V N -0.566 119.215 119.914 -0.222 0.000 2.535 152 V HA 0.002 4.122 4.120 -0.000 0.000 0.246 152 V C 0.591 176.467 176.094 -0.363 0.000 1.045 152 V CA 1.172 63.240 62.300 -0.386 0.000 1.058 152 V CB 0.274 31.608 31.823 -0.815 0.000 0.689 152 V HN 0.032 nan 8.190 nan 0.000 0.461 153 D N 0.854 121.075 120.400 -0.299 0.000 2.330 153 D HA 0.327 4.967 4.640 -0.000 0.000 0.249 153 D C -2.333 173.867 176.300 -0.167 0.000 1.306 153 D CA -1.500 52.366 54.000 -0.223 0.000 0.956 153 D CB 2.062 42.716 40.800 -0.243 0.000 1.261 153 D HN 0.246 nan 8.370 nan 0.000 0.544 154 P HA 0.009 nan 4.420 nan 0.000 0.240 154 P C 1.397 178.655 177.300 -0.070 0.000 1.190 154 P CA 0.008 63.049 63.100 -0.099 0.000 0.781 154 P CB 1.042 32.697 31.700 -0.075 0.000 0.931 155 V N 1.052 120.928 119.914 -0.064 0.000 2.379 155 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 155 V C 2.836 178.908 176.094 -0.037 0.000 1.044 155 V CA 2.193 64.469 62.300 -0.041 0.000 1.036 155 V CB -1.487 30.315 31.823 -0.035 0.000 0.664 155 V HN 0.093 nan 8.190 nan 0.000 0.453 156 A N 0.138 122.925 122.820 -0.055 0.000 1.898 156 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 156 A C 2.378 179.934 177.584 -0.045 0.000 1.181 156 A CA 1.801 53.809 52.037 -0.047 0.000 0.620 156 A CB -0.777 18.182 19.000 -0.067 0.000 0.819 156 A HN 0.553 nan 8.150 nan 0.000 0.442 157 A N -0.420 122.338 122.820 -0.103 0.000 2.070 157 A HA 0.223 4.542 4.320 -0.000 0.000 0.220 157 A C 2.290 179.894 177.584 0.033 0.000 1.159 157 A CA 1.798 53.744 52.037 -0.153 0.000 0.656 157 A CB -0.645 18.150 19.000 -0.341 0.000 0.800 157 A HN 0.961 nan 8.150 nan 0.000 0.453 158 A N -0.636 122.193 122.820 0.015 0.000 1.975 158 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 158 A C 2.177 179.790 177.584 0.048 0.000 1.170 158 A CA 1.239 53.298 52.037 0.037 0.000 0.656 158 A CB -0.299 18.707 19.000 0.011 0.000 0.821 158 A HN 0.527 nan 8.150 nan 0.000 0.449 159 R N -0.395 120.129 120.500 0.040 0.000 2.057 159 R HA 0.169 4.509 4.340 -0.000 0.000 0.224 159 R C 0.009 176.352 176.300 0.071 0.000 1.136 159 R CA 0.422 56.547 56.100 0.042 0.000 0.968 159 R CB -0.181 30.134 30.300 0.024 0.000 0.863 159 R HN 0.428 nan 8.270 nan 0.000 0.433 160 I N 1.849 122.471 120.570 0.087 0.000 2.533 160 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 160 I C 0.120 176.348 176.117 0.185 0.000 1.109 160 I CA -0.108 61.264 61.300 0.120 0.000 1.412 160 I CB 0.767 38.830 38.000 0.105 0.000 1.396 160 I HN 0.282 nan 8.210 nan 0.000 0.543 161 H N 8.908 127.997 119.070 0.031 0.000 2.582 161 H HA 0.179 4.735 4.556 -0.000 0.000 0.345 161 H C -1.554 173.700 175.328 -0.123 0.000 1.104 161 H CA -1.394 54.622 56.048 -0.052 0.000 1.390 161 H CB 1.252 30.975 29.762 -0.065 0.000 1.461 161 H HN 0.335 nan 8.280 nan 0.000 0.551 162 P HA -0.132 nan 4.420 nan 0.000 0.231 162 P C -0.030 177.268 177.300 -0.004 0.000 1.158 162 P CA 1.239 64.076 63.100 -0.438 0.000 0.763 162 P CB 0.256 31.508 31.700 -0.746 0.000 0.805 163 N N -0.604 118.249 118.700 0.254 0.000 2.280 163 N HA -0.016 4.724 4.740 -0.000 0.000 0.192 163 N C 0.209 175.684 175.510 -0.058 0.000 1.109 163 N CA -0.162 52.960 53.050 0.119 0.000 0.855 163 N CB 0.115 38.675 38.487 0.123 0.000 0.974 163 N HN -0.033 nan 8.380 nan 0.000 0.482 164 D N 1.557 121.930 120.400 -0.045 0.000 2.500 164 D HA 0.096 4.735 4.640 -0.000 0.000 0.219 164 D C -1.471 174.668 176.300 -0.267 0.000 1.137 164 D CA -2.362 51.563 54.000 -0.126 0.000 0.946 164 D CB 1.072 41.851 40.800 -0.035 0.000 1.022 164 D HN 0.167 nan 8.370 nan 0.000 0.518 165 P HA -0.177 nan 4.420 nan 0.000 0.220 165 P C 1.369 178.337 177.300 -0.553 0.000 1.148 165 P CA 0.826 63.304 63.100 -1.037 0.000 0.803 165 P CB 0.601 31.411 31.700 -1.483 0.000 0.782 166 Q N 0.050 119.681 119.800 -0.282 0.000 2.046 166 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 166 Q C 2.531 178.498 176.000 -0.056 0.000 0.975 166 Q CA 1.306 57.038 55.803 -0.117 0.000 0.836 166 Q CB -0.033 28.668 28.738 -0.061 0.000 0.896 166 Q HN 0.166 nan 8.270 nan 0.000 0.428 167 R N 0.011 120.480 120.500 -0.052 0.000 2.073 167 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 167 R C 2.449 178.754 176.300 0.009 0.000 1.120 167 R CA 0.723 56.819 56.100 -0.006 0.000 0.967 167 R CB -0.348 29.956 30.300 0.006 0.000 0.862 167 R HN 0.322 nan 8.270 nan 0.000 0.436 168 L N 0.560 121.783 121.223 0.001 0.000 1.970 168 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 168 L C 2.646 179.584 176.870 0.114 0.000 1.071 168 L CA 1.742 56.627 54.840 0.076 0.000 0.751 168 L CB -0.442 41.692 42.059 0.125 0.000 0.889 168 L HN 0.231 nan 8.230 nan 0.000 0.432 169 S N -0.515 115.275 115.700 0.149 0.000 2.374 169 S HA -0.296 4.174 4.470 -0.000 0.000 0.227 169 S C 2.133 176.800 174.600 0.111 0.000 1.037 169 S CA 1.793 60.131 58.200 0.231 0.000 1.024 169 S CB -0.264 63.099 63.200 0.271 0.000 0.861 169 S HN 0.365 nan 8.310 nan 0.000 0.456 170 R N 1.491 122.030 120.500 0.065 0.000 2.081 170 R HA 0.158 4.498 4.340 -0.000 0.000 0.235 170 R C 2.295 178.604 176.300 0.015 0.000 1.131 170 R CA 1.932 58.057 56.100 0.042 0.000 0.960 170 R CB -1.354 28.967 30.300 0.036 0.000 0.856 170 R HN 0.437 nan 8.270 nan 0.000 0.436 171 A N 0.035 122.855 122.820 0.000 0.000 1.969 171 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 171 A C 1.883 179.413 177.584 -0.090 0.000 1.169 171 A CA 1.001 53.018 52.037 -0.033 0.000 0.635 171 A CB -0.358 18.617 19.000 -0.041 0.000 0.810 171 A HN 0.274 nan 8.150 nan 0.000 0.445 172 L N -0.158 120.985 121.223 -0.133 0.000 2.072 172 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 172 L C 2.326 178.931 176.870 -0.442 0.000 1.079 172 L CA 1.968 56.571 54.840 -0.396 0.000 0.752 172 L CB -1.288 40.545 42.059 -0.376 0.000 0.906 172 L HN 0.611 nan 8.230 nan 0.000 0.436 173 E N -0.288 119.836 120.200 -0.126 0.000 2.049 173 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 173 E C 2.222 178.831 176.600 0.016 0.000 1.007 173 E CA 2.010 58.419 56.400 0.016 0.000 0.809 173 E CB 0.036 29.778 29.700 0.069 0.000 0.749 173 E HN 0.213 nan 8.360 nan 0.000 0.450 174 V N 0.798 120.718 119.914 0.011 0.000 2.324 174 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 174 V C 2.134 178.273 176.094 0.074 0.000 1.060 174 V CA 2.115 64.439 62.300 0.040 0.000 1.042 174 V CB -0.628 31.218 31.823 0.039 0.000 0.650 174 V HN 0.367 nan 8.190 nan 0.000 0.450 175 F N 0.045 119.919 119.950 -0.126 0.000 2.163 175 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 175 F C 1.993 177.831 175.800 0.063 0.000 1.094 175 F CA 1.311 59.256 58.000 -0.092 0.000 1.290 175 F CB -0.444 38.434 39.000 -0.203 0.000 1.017 175 F HN 0.163 nan 8.300 nan 0.000 0.483 176 F N 0.366 120.236 119.950 -0.133 0.000 2.365 176 F HA -0.074 4.453 4.527 -0.000 0.000 0.300 176 F C 2.251 177.941 175.800 -0.183 0.000 1.090 176 F CA 0.651 58.511 58.000 -0.233 0.000 1.408 176 F CB -1.144 37.822 39.000 -0.058 0.000 1.060 176 F HN 0.057 nan 8.300 nan 0.000 0.534 177 I N -1.078 119.531 120.570 0.066 0.000 2.628 177 I HA -0.150 4.020 4.170 -0.000 0.000 0.255 177 I C 2.323 178.431 176.117 -0.015 0.000 1.119 177 I CA 1.203 62.520 61.300 0.027 0.000 1.448 177 I CB -0.221 37.804 38.000 0.042 0.000 1.133 177 I HN 0.061 nan 8.210 nan 0.000 0.438 178 S N -0.390 115.297 115.700 -0.022 0.000 2.468 178 S HA 0.228 4.698 4.470 -0.000 0.000 0.226 178 S C 1.757 176.325 174.600 -0.053 0.000 1.051 178 S CA 0.625 58.816 58.200 -0.016 0.000 0.943 178 S CB 0.743 63.957 63.200 0.024 0.000 0.810 178 S HN 0.512 nan 8.310 nan 0.000 0.509 179 G N 0.644 109.352 108.800 -0.152 0.000 2.234 179 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.235 179 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.235 179 G C 0.044 175.012 174.900 0.114 0.000 0.997 179 G CA 0.220 45.179 45.100 -0.235 0.000 0.623 179 G HN 0.638 nan 8.290 nan 0.000 0.514 180 K N 1.335 121.830 120.400 0.159 0.000 2.143 180 K HA 0.662 4.982 4.320 -0.000 0.000 0.272 180 K C 0.477 177.260 176.600 0.306 0.000 1.001 180 K CA 0.083 56.495 56.287 0.208 0.000 0.915 180 K CB 1.020 33.583 32.500 0.104 0.000 1.047 180 K HN 0.055 nan 8.250 nan 0.000 0.458 181 T N 3.037 117.714 114.554 0.204 0.000 2.913 181 T HA 0.048 4.398 4.350 -0.000 0.000 0.297 181 T C 1.260 175.984 174.700 0.040 0.000 1.029 181 T CA -0.326 61.820 62.100 0.076 0.000 1.104 181 T CB 0.505 69.331 68.868 -0.070 0.000 0.964 181 T HN 0.534 nan 8.240 nan 0.000 0.532 182 L N 4.434 125.661 121.223 0.008 0.000 2.042 182 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 182 L C 2.719 179.587 176.870 -0.004 0.000 1.076 182 L CA 2.579 57.421 54.840 0.004 0.000 0.749 182 L CB -1.112 40.939 42.059 -0.013 0.000 0.893 182 L HN 0.915 nan 8.230 nan 0.000 0.432 183 T N -3.741 110.800 114.554 -0.022 0.000 2.995 183 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 183 T C 1.769 176.465 174.700 -0.006 0.000 1.091 183 T CA 1.256 63.346 62.100 -0.017 0.000 1.128 183 T CB -0.418 68.433 68.868 -0.030 0.000 0.891 183 T HN 0.591 nan 8.240 nan 0.000 0.492 184 E N -0.084 120.115 120.200 -0.001 0.000 2.076 184 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 184 E C 1.939 178.549 176.600 0.016 0.000 0.979 184 E CA 0.534 56.940 56.400 0.010 0.000 0.807 184 E CB -0.015 29.697 29.700 0.019 0.000 0.761 184 E HN 0.309 nan 8.360 nan 0.000 0.454 185 L N 1.032 122.269 121.223 0.023 0.000 2.083 185 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 185 L C 2.582 179.462 176.870 0.017 0.000 1.083 185 L CA 2.048 56.902 54.840 0.023 0.000 0.752 185 L CB -1.333 40.743 42.059 0.028 0.000 0.899 185 L HN 0.287 nan 8.230 nan 0.000 0.433 186 T N -3.934 110.629 114.554 0.014 0.000 3.163 186 T HA -0.107 4.243 4.350 -0.000 0.000 0.260 186 T C 1.496 176.202 174.700 0.011 0.000 1.156 186 T CA 0.411 62.519 62.100 0.013 0.000 1.072 186 T CB -0.172 68.703 68.868 0.013 0.000 0.937 186 T HN 0.403 nan 8.240 nan 0.000 0.528 187 Q N 1.032 120.837 119.800 0.009 0.000 2.331 187 Q HA 0.048 4.387 4.340 -0.000 0.000 0.203 187 Q C 0.330 176.335 176.000 0.008 0.000 0.944 187 Q CA 0.660 56.468 55.803 0.008 0.000 0.892 187 Q CB 0.043 28.784 28.738 0.006 0.000 0.983 187 Q HN 0.469 nan 8.270 nan 0.000 0.482 188 T N 1.745 116.305 114.554 0.010 0.000 2.780 188 T HA 0.265 4.615 4.350 -0.000 0.000 0.294 188 T C 0.100 174.806 174.700 0.011 0.000 0.949 188 T CA -0.267 61.839 62.100 0.010 0.000 1.074 188 T CB 1.390 70.264 68.868 0.010 0.000 0.910 188 T HN 0.004 nan 8.240 nan 0.000 0.501 189 S N 1.648 117.354 115.700 0.010 0.000 2.681 189 S HA 0.698 5.168 4.470 -0.000 0.000 0.270 189 S C 0.889 175.497 174.600 0.013 0.000 1.209 189 S CA -1.004 57.203 58.200 0.012 0.000 0.988 189 S CB 0.994 64.201 63.200 0.012 0.000 1.006 189 S HN 0.864 nan 8.310 nan 0.000 0.558 190 G N -0.320 108.490 108.800 0.016 0.000 2.488 190 G HA2 0.455 4.415 3.960 -0.000 0.000 0.318 190 G HA3 0.455 4.415 3.960 -0.000 0.000 0.318 190 G C -1.225 173.687 174.900 0.020 0.000 1.188 190 G CA -0.690 44.420 45.100 0.017 0.000 0.944 190 G HN 0.553 nan 8.290 nan 0.000 0.495 191 D N 0.672 121.084 120.400 0.020 0.000 2.371 191 D HA 0.427 5.067 4.640 -0.000 0.000 0.256 191 D C 0.888 177.212 176.300 0.040 0.000 1.193 191 D CA 0.265 54.280 54.000 0.025 0.000 0.881 191 D CB 1.309 42.121 40.800 0.021 0.000 1.143 191 D HN 0.510 nan 8.370 nan 0.000 0.473 192 A N 3.091 125.937 122.820 0.043 0.000 2.386 192 A HA 0.143 4.463 4.320 -0.000 0.000 0.246 192 A C 0.378 178.013 177.584 0.085 0.000 1.089 192 A CA -0.495 51.578 52.037 0.060 0.000 0.790 192 A CB 0.359 19.387 19.000 0.047 0.000 1.042 192 A HN 0.658 nan 8.150 nan 0.000 0.497 193 L N 2.719 124.012 121.223 0.117 0.000 2.456 193 L HA 0.198 4.538 4.340 -0.000 0.000 0.277 193 L C -1.458 175.527 176.870 0.192 0.000 1.124 193 L CA -1.250 53.695 54.840 0.175 0.000 0.880 193 L CB 0.983 43.157 42.059 0.193 0.000 1.192 193 L HN 0.492 nan 8.230 nan 0.000 0.463 194 P HA 0.083 nan 4.420 nan 0.000 0.238 194 P C -1.181 176.104 177.300 -0.026 0.000 1.714 194 P CA 0.311 63.453 63.100 0.069 0.000 0.908 194 P CB -0.357 31.345 31.700 0.003 0.000 1.893 195 Y N -1.169 119.123 120.300 -0.014 0.000 2.638 195 Y HA 0.390 4.939 4.550 -0.000 0.000 0.339 195 Y C 0.557 176.423 175.900 -0.056 0.000 1.084 195 Y CA -1.042 57.038 58.100 -0.034 0.000 1.068 195 Y CB 2.048 40.489 38.460 -0.033 0.000 1.294 195 Y HN -0.127 nan 8.280 nan 0.000 0.480 196 Q N 2.198 122.050 119.800 0.087 0.000 2.368 196 Q HA 0.538 4.878 4.340 -0.000 0.000 0.256 196 Q C -1.842 174.136 176.000 -0.036 0.000 0.980 196 Q CA -0.485 55.327 55.803 0.015 0.000 0.887 196 Q CB 1.064 29.794 28.738 -0.014 0.000 1.221 196 Q HN 0.539 nan 8.270 nan 0.000 0.458 197 V N 4.007 123.882 119.914 -0.065 0.000 2.513 197 V HA 0.350 4.470 4.120 -0.000 0.000 0.299 197 V C -0.548 175.526 176.094 -0.035 0.000 1.035 197 V CA -0.705 61.479 62.300 -0.194 0.000 0.889 197 V CB 1.664 33.172 31.823 -0.524 0.000 0.988 197 V HN 0.762 nan 8.190 nan 0.000 0.440 198 H N 3.520 122.428 119.070 -0.269 0.000 2.623 198 H HA 0.392 4.948 4.556 -0.000 0.000 0.299 198 H C -0.613 174.378 175.328 -0.563 0.000 1.052 198 H CA -0.604 55.206 56.048 -0.397 0.000 1.231 198 H CB 1.207 30.780 29.762 -0.314 0.000 1.389 198 H HN 0.634 nan 8.280 nan 0.000 0.469 199 Q N 3.636 123.185 119.800 -0.419 0.000 2.278 199 Q HA 0.315 4.655 4.340 -0.000 0.000 0.257 199 Q C -0.988 174.707 176.000 -0.509 0.000 0.928 199 Q CA -0.340 55.267 55.803 -0.327 0.000 0.932 199 Q CB 1.472 30.147 28.738 -0.104 0.000 1.221 199 Q HN 0.434 nan 8.270 nan 0.000 0.434 200 F N 0.573 120.451 119.950 -0.120 0.000 2.579 200 F HA 0.799 5.326 4.527 -0.000 0.000 0.324 200 F C -0.080 175.489 175.800 -0.385 0.000 1.058 200 F CA -1.130 56.753 58.000 -0.195 0.000 0.944 200 F CB 1.757 40.675 39.000 -0.136 0.000 1.245 200 F HN 0.495 nan 8.300 nan 0.000 0.477 201 A N 2.367 124.992 122.820 -0.325 0.000 2.422 201 A HA 0.797 5.117 4.320 -0.000 0.000 0.302 201 A C -1.695 175.714 177.584 -0.292 0.000 1.041 201 A CA -0.596 51.116 52.037 -0.543 0.000 0.708 201 A CB 1.462 19.737 19.000 -1.208 0.000 1.257 201 A HN 0.851 nan 8.150 nan 0.000 0.414 202 I N 1.555 122.060 120.570 -0.108 0.000 2.498 202 I HA 0.809 4.979 4.170 -0.000 0.000 0.290 202 I C -0.359 175.831 176.117 0.122 0.000 1.032 202 I CA -0.450 60.880 61.300 0.049 0.000 1.073 202 I CB 1.756 39.764 38.000 0.014 0.000 1.251 202 I HN 1.018 nan 8.210 nan 0.000 0.426 203 A N 8.031 130.973 122.820 0.203 0.000 2.612 203 A HA 0.823 5.142 4.320 -0.000 0.000 0.293 203 A C -3.012 174.642 177.584 0.116 0.000 1.075 203 A CA -1.216 50.923 52.037 0.171 0.000 0.680 203 A CB 1.788 20.940 19.000 0.254 0.000 1.279 203 A HN 0.432 nan 8.150 nan 0.000 0.411 204 P HA 0.269 nan 4.420 nan 0.000 0.272 204 P C 0.800 178.111 177.300 0.017 0.000 1.223 204 P CA 0.554 63.676 63.100 0.037 0.000 0.784 204 P CB 1.196 32.908 31.700 0.020 0.000 0.923 205 A N 2.520 125.344 122.820 0.005 0.000 2.076 205 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 205 A C 1.095 178.652 177.584 -0.045 0.000 1.160 205 A CA 1.546 53.572 52.037 -0.018 0.000 0.653 205 A CB -0.855 18.137 19.000 -0.013 0.000 0.801 205 A HN 0.725 nan 8.150 nan 0.000 0.455 206 S N -2.841 112.831 115.700 -0.048 0.000 2.541 206 S HA 0.573 5.043 4.470 -0.000 0.000 0.280 206 S C 0.207 174.744 174.600 -0.104 0.000 1.112 206 S CA -0.474 57.682 58.200 -0.073 0.000 0.925 206 S CB 1.880 65.042 63.200 -0.064 0.000 1.067 206 S HN 0.214 nan 8.310 nan 0.000 0.479 207 R N 1.937 122.349 120.500 -0.148 0.000 2.117 207 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 207 R C 1.782 177.843 176.300 -0.399 0.000 1.143 207 R CA 2.540 58.486 56.100 -0.256 0.000 0.968 207 R CB -0.911 29.230 30.300 -0.265 0.000 0.863 207 R HN 0.943 nan 8.270 nan 0.000 0.444 208 E N -0.590 119.452 120.200 -0.263 0.000 2.285 208 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 208 E C 1.757 178.312 176.600 -0.075 0.000 0.997 208 E CA 0.864 57.148 56.400 -0.193 0.000 0.845 208 E CB -0.418 29.231 29.700 -0.086 0.000 0.782 208 E HN 0.304 nan 8.360 nan 0.000 0.491 209 L N 0.799 121.984 121.223 -0.063 0.000 2.217 209 L HA 0.046 4.386 4.340 -0.000 0.000 0.211 209 L C 1.934 178.806 176.870 0.002 0.000 1.107 209 L CA 1.210 56.040 54.840 -0.018 0.000 0.783 209 L CB -0.256 41.794 42.059 -0.016 0.000 0.919 209 L HN 0.312 nan 8.230 nan 0.000 0.442 210 L N -1.116 120.094 121.223 -0.022 0.000 2.027 210 L HA -0.249 4.091 4.340 -0.000 0.000 0.206 210 L C 2.437 179.377 176.870 0.117 0.000 1.074 210 L CA 1.721 56.577 54.840 0.027 0.000 0.745 210 L CB -0.472 41.588 42.059 0.002 0.000 0.898 210 L HN 0.473 nan 8.230 nan 0.000 0.433 211 H N -0.941 118.127 119.070 -0.004 0.000 2.352 211 H HA -0.203 4.353 4.556 -0.000 0.000 0.299 211 H C 2.310 177.633 175.328 -0.008 0.000 1.097 211 H CA 1.282 57.324 56.048 -0.011 0.000 1.311 211 H CB 0.252 30.005 29.762 -0.015 0.000 1.377 211 H HN 0.490 nan 8.280 nan 0.000 0.504 212 Q N 0.496 120.370 119.800 0.123 0.000 2.050 212 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 212 Q C 2.431 178.458 176.000 0.044 0.000 0.980 212 Q CA 0.988 56.826 55.803 0.058 0.000 0.840 212 Q CB -0.036 28.722 28.738 0.033 0.000 0.898 212 Q HN 0.356 nan 8.270 nan 0.000 0.424 213 R N 0.380 120.910 120.500 0.050 0.000 2.081 213 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 213 R C 2.212 178.546 176.300 0.056 0.000 1.131 213 R CA 1.184 57.310 56.100 0.044 0.000 0.960 213 R CB -0.195 30.129 30.300 0.041 0.000 0.856 213 R HN 0.249 nan 8.270 nan 0.000 0.436 214 I N 0.144 120.755 120.570 0.068 0.000 2.226 214 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 214 I C 2.433 178.602 176.117 0.087 0.000 1.100 214 I CA 1.433 62.773 61.300 0.067 0.000 1.374 214 I CB -0.263 37.763 38.000 0.043 0.000 1.057 214 I HN 0.321 nan 8.210 nan 0.000 0.413 215 E N 0.734 120.972 120.200 0.064 0.000 2.047 215 E HA -0.311 4.039 4.350 -0.000 0.000 0.191 215 E C 2.234 178.912 176.600 0.130 0.000 0.987 215 E CA 1.391 57.843 56.400 0.088 0.000 0.799 215 E CB -0.087 29.619 29.700 0.011 0.000 0.752 215 E HN 0.498 nan 8.360 nan 0.000 0.449 216 Q N 0.319 120.146 119.800 0.044 0.000 2.167 216 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 216 Q C 2.173 178.231 176.000 0.097 0.000 0.970 216 Q CA 0.968 56.786 55.803 0.026 0.000 0.855 216 Q CB -0.048 28.689 28.738 -0.001 0.000 0.911 216 Q HN 0.128 nan 8.270 nan 0.000 0.438 217 R N -0.533 120.027 120.500 0.100 0.000 2.073 217 R HA -0.083 4.256 4.340 -0.000 0.000 0.229 217 R C 2.133 178.482 176.300 0.081 0.000 1.120 217 R CA 1.236 57.378 56.100 0.071 0.000 0.967 217 R CB -0.365 29.968 30.300 0.054 0.000 0.862 217 R HN 0.309 nan 8.270 nan 0.000 0.436 218 F N 0.974 120.935 119.950 0.018 0.000 2.126 218 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 218 F C 2.074 177.873 175.800 -0.001 0.000 1.096 218 F CA 1.860 59.843 58.000 -0.028 0.000 1.255 218 F CB -0.235 38.767 39.000 0.002 0.000 0.997 218 F HN 0.122 nan 8.300 nan 0.000 0.479 219 H N -0.543 118.574 119.070 0.078 0.000 2.423 219 H HA -0.036 4.520 4.556 -0.000 0.000 0.297 219 H C 1.120 176.427 175.328 -0.036 0.000 1.075 219 H CA 1.000 57.067 56.048 0.032 0.000 1.342 219 H CB -0.436 29.371 29.762 0.075 0.000 1.395 219 H HN 0.339 nan 8.280 nan 0.000 0.530 223 A N -0.374 122.435 122.820 -0.019 0.000 2.119 223 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 223 A C 1.895 179.482 177.584 0.005 0.000 1.152 223 A CA 1.677 53.718 52.037 0.007 0.000 0.708 223 A CB -0.192 18.820 19.000 0.020 0.000 0.805 223 A HN 0.297 nan 8.150 nan 0.000 0.460 224 S N -1.498 114.201 115.700 -0.003 0.000 2.556 224 S HA 0.396 4.866 4.470 -0.000 0.000 0.216 224 S C 1.139 175.755 174.600 0.027 0.000 0.970 224 S CA 0.600 58.803 58.200 0.006 0.000 0.912 224 S CB 0.318 63.512 63.200 -0.009 0.000 0.790 224 S HN 1.506 nan 8.310 nan 0.000 0.504 225 G N 0.988 109.811 108.800 0.039 0.000 2.135 225 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.183 225 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.183 225 G C 0.429 175.383 174.900 0.090 0.000 1.004 225 G CA 0.010 45.140 45.100 0.050 0.000 0.677 225 G HN 0.421 nan 8.290 nan 0.000 0.512 226 F N 1.273 121.161 119.950 -0.103 0.000 2.095 226 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 226 F C 2.231 177.967 175.800 -0.107 0.000 1.104 226 F CA 2.526 60.438 58.000 -0.148 0.000 1.232 226 F CB -0.202 38.626 39.000 -0.288 0.000 0.987 226 F HN 0.460 nan 8.300 nan 0.000 0.475 227 E N -0.025 120.062 120.200 -0.187 0.000 2.085 227 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 227 E C 2.282 178.790 176.600 -0.155 0.000 0.994 227 E CA 1.246 57.504 56.400 -0.237 0.000 0.801 227 E CB -0.376 29.292 29.700 -0.054 0.000 0.743 227 E HN 0.434 nan 8.360 nan 0.000 0.453 228 A N 1.189 123.970 122.820 -0.065 0.000 1.908 228 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 228 A C 2.103 179.675 177.584 -0.020 0.000 1.181 228 A CA 1.787 53.807 52.037 -0.029 0.000 0.627 228 A CB -0.675 18.326 19.000 0.002 0.000 0.818 228 A HN 0.496 nan 8.150 nan 0.000 0.445 229 E N -0.159 120.035 120.200 -0.010 0.000 2.058 229 E HA -0.152 4.197 4.350 -0.000 0.000 0.194 229 E C 1.830 178.460 176.600 0.050 0.000 0.997 229 E CA 1.682 58.114 56.400 0.054 0.000 0.801 229 E CB -0.125 29.665 29.700 0.150 0.000 0.746 229 E HN 0.347 nan 8.360 nan 0.000 0.450 230 V N 0.957 120.810 119.914 -0.102 0.000 2.515 230 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 230 V C 2.536 178.664 176.094 0.057 0.000 1.058 230 V CA 1.817 64.114 62.300 -0.005 0.000 1.064 230 V CB -0.599 31.073 31.823 -0.252 0.000 0.675 230 V HN 0.243 nan 8.190 nan 0.000 0.461 231 R N 0.342 120.823 120.500 -0.031 0.000 2.092 231 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 231 R C 2.350 178.690 176.300 0.066 0.000 1.119 231 R CA 1.440 57.527 56.100 -0.023 0.000 0.970 231 R CB -0.414 29.846 30.300 -0.068 0.000 0.864 231 R HN 0.488 nan 8.270 nan 0.000 0.440 232 A N 0.793 123.652 122.820 0.064 0.000 1.940 232 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 232 A C 2.088 179.738 177.584 0.110 0.000 1.176 232 A CA 1.221 53.304 52.037 0.076 0.000 0.631 232 A CB -0.431 18.610 19.000 0.068 0.000 0.814 232 A HN 0.329 nan 8.150 nan 0.000 0.446 233 L N -2.663 118.660 121.223 0.167 0.000 2.131 233 L HA -0.044 4.296 4.340 -0.000 0.000 0.206 233 L C 2.398 179.437 176.870 0.283 0.000 1.087 233 L CA 1.019 56.002 54.840 0.237 0.000 0.767 233 L CB -0.415 41.850 42.059 0.344 0.000 0.917 233 L HN 0.472 nan 8.230 nan 0.000 0.441 234 F N 0.974 120.914 119.950 -0.017 0.000 2.134 234 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 234 F C 2.431 178.144 175.800 -0.144 0.000 1.097 234 F CA 1.280 59.069 58.000 -0.352 0.000 1.264 234 F CB -0.119 38.528 39.000 -0.589 0.000 1.001 234 F HN -0.009 nan 8.300 nan 0.000 0.479 235 A N 0.136 123.020 122.820 0.107 0.000 2.121 235 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 235 A C 2.205 179.790 177.584 0.001 0.000 1.154 235 A CA 1.079 53.145 52.037 0.048 0.000 0.679 235 A CB -0.697 18.343 19.000 0.067 0.000 0.795 235 A HN 0.444 nan 8.150 nan 0.000 0.458 236 R N -1.420 119.091 120.500 0.017 0.000 2.120 236 R HA -0.007 4.333 4.340 -0.000 0.000 0.234 236 R C 1.784 178.078 176.300 -0.009 0.000 1.123 236 R CA 0.912 57.022 56.100 0.017 0.000 0.975 236 R CB -0.303 30.022 30.300 0.041 0.000 0.866 236 R HN 0.717 nan 8.270 nan 0.000 0.446 237 G N 1.139 109.910 108.800 -0.048 0.000 2.205 237 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.261 237 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.261 237 G C 0.525 175.421 174.900 -0.006 0.000 0.980 237 G CA 0.751 45.814 45.100 -0.061 0.000 0.632 237 G HN 0.579 nan 8.290 nan 0.000 0.533 238 D N -0.430 119.983 120.400 0.021 0.000 2.398 238 D HA 0.332 4.972 4.640 -0.000 0.000 0.210 238 D C 0.803 177.128 176.300 0.043 0.000 1.094 238 D CA -0.165 53.858 54.000 0.038 0.000 0.839 238 D CB 0.173 40.986 40.800 0.022 0.000 0.963 238 D HN 0.284 nan 8.370 nan 0.000 0.506 239 L N 1.417 122.669 121.223 0.048 0.000 2.375 239 L HA 0.473 4.813 4.340 -0.000 0.000 0.268 239 L C -0.012 176.856 176.870 -0.003 0.000 1.058 239 L CA -0.751 54.046 54.840 -0.071 0.000 0.803 239 L CB 1.292 43.309 42.059 -0.071 0.000 1.212 239 L HN 0.231 nan 8.230 nan 0.000 0.451 240 H N -3.451 115.517 119.070 -0.170 0.000 2.990 240 H HA 0.361 4.916 4.556 -0.000 0.000 0.336 240 H C 0.312 175.451 175.328 -0.315 0.000 1.306 240 H CA -0.361 55.592 56.048 -0.159 0.000 1.118 240 H CB 0.304 30.042 29.762 -0.040 0.000 1.856 240 H HN 0.432 nan 8.280 nan 0.000 0.538 241 T N -2.912 111.602 114.554 -0.067 0.000 3.155 241 T HA -0.035 4.315 4.350 -0.000 0.000 0.264 241 T C 0.083 174.792 174.700 0.016 0.000 1.160 241 T CA 0.853 62.874 62.100 -0.131 0.000 1.075 241 T CB -0.380 68.453 68.868 -0.059 0.000 0.921 241 T HN 0.576 nan 8.240 nan 0.000 0.533 242 D N 0.321 120.865 120.400 0.241 0.000 2.363 242 D HA 0.265 4.905 4.640 -0.000 0.000 0.214 242 D C -0.245 176.100 176.300 0.075 0.000 1.093 242 D CA -0.186 53.924 54.000 0.184 0.000 0.837 242 D CB 0.249 41.196 40.800 0.244 0.000 0.948 242 D HN 0.316 nan 8.370 nan 0.000 0.507 243 L N 0.814 121.948 121.223 -0.148 0.000 2.307 243 L HA 0.302 4.641 4.340 -0.000 0.000 0.282 243 L C -1.435 175.335 176.870 -0.167 0.000 1.051 243 L CA -2.014 52.681 54.840 -0.243 0.000 0.804 243 L CB 1.652 43.406 42.059 -0.508 0.000 1.197 243 L HN -0.275 nan 8.230 nan 0.000 0.431 244 P HA -0.182 nan 4.420 nan 0.000 0.216 244 P C 1.591 178.855 177.300 -0.060 0.000 1.153 244 P CA 1.627 64.730 63.100 0.006 0.000 0.858 244 P CB 0.254 32.038 31.700 0.141 0.000 0.789 245 S N -0.813 114.732 115.700 -0.258 0.000 2.370 245 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 245 S C 1.835 176.204 174.600 -0.385 0.000 1.033 245 S CA 1.363 59.262 58.200 -0.502 0.000 1.011 245 S CB -1.412 61.146 63.200 -1.070 0.000 0.852 245 S HN -0.056 nan 8.310 nan 0.000 0.457 246 I N 1.723 122.057 120.570 -0.394 0.000 2.928 246 I HA 0.125 4.295 4.170 -0.000 0.000 0.266 246 I C 2.359 178.359 176.117 -0.195 0.000 1.234 246 I CA 0.663 61.715 61.300 -0.413 0.000 1.483 246 I CB -1.114 36.426 38.000 -0.766 0.000 1.097 246 I HN 0.347 nan 8.210 nan 0.000 0.455 247 R N -0.582 119.846 120.500 -0.120 0.000 2.310 247 R HA 0.113 4.452 4.340 -0.000 0.000 0.202 247 R C 0.641 176.974 176.300 0.056 0.000 0.933 247 R CA -0.129 55.959 56.100 -0.021 0.000 1.054 247 R CB -0.014 30.276 30.300 -0.016 0.000 0.985 247 R HN 0.224 nan 8.270 nan 0.000 0.489 248 C N 1.617 120.964 119.300 0.078 0.000 2.679 248 C HA 0.038 4.498 4.460 -0.000 0.000 0.417 248 C C 1.165 176.327 174.990 0.285 0.000 1.302 248 C CA -0.820 58.297 59.018 0.164 0.000 1.973 248 C CB 0.219 28.038 27.740 0.133 0.000 2.715 248 C HN 0.130 nan 8.230 nan 0.000 0.628 249 V N 5.068 125.118 119.914 0.226 0.000 2.720 249 V HA 0.373 4.493 4.120 -0.000 0.000 0.307 249 V C 1.456 177.735 176.094 0.307 0.000 1.071 249 V CA 1.992 64.413 62.300 0.202 0.000 1.199 249 V CB -0.117 31.779 31.823 0.120 0.000 0.900 249 V HN 1.358 nan 8.190 nan 0.000 0.494 250 G N 3.594 112.572 108.800 0.296 0.000 3.206 250 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.217 250 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.217 250 G C 0.720 175.855 174.900 0.391 0.000 1.350 250 G CA 0.734 46.099 45.100 0.443 0.000 0.836 250 G HN 0.667 nan 8.290 nan 0.000 0.548 251 Y N 1.009 121.584 120.300 0.459 0.000 2.181 251 Y HA -0.007 4.542 4.550 -0.000 0.000 0.288 251 Y C 2.985 179.037 175.900 0.253 0.000 1.146 251 Y CA 2.292 60.587 58.100 0.324 0.000 1.164 251 Y CB -0.375 38.224 38.460 0.232 0.000 0.982 251 Y HN 0.372 nan 8.280 nan 0.000 0.515 252 R N 0.927 121.626 120.500 0.331 0.000 2.081 252 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 252 R C 0.668 177.124 176.300 0.259 0.000 1.131 252 R CA 1.036 57.272 56.100 0.228 0.000 0.960 252 R CB -0.549 29.834 30.300 0.138 0.000 0.856 252 R HN 0.245 nan 8.270 nan 0.000 0.436 256 S N 0.921 116.834 115.700 0.356 0.000 2.399 256 S HA -0.215 4.255 4.470 -0.000 0.000 0.231 256 S C 1.157 175.836 174.600 0.132 0.000 1.022 256 S CA 1.945 60.283 58.200 0.230 0.000 0.983 256 S CB -0.497 62.825 63.200 0.204 0.000 0.803 256 S HN 0.383 nan 8.310 nan 0.000 0.480 257 Y N 1.945 122.233 120.300 -0.020 0.000 2.220 257 Y HA 0.052 4.602 4.550 -0.000 0.000 0.291 257 Y C 1.744 177.533 175.900 -0.186 0.000 1.129 257 Y CA 1.177 59.229 58.100 -0.080 0.000 1.161 257 Y CB -0.391 38.016 38.460 -0.089 0.000 0.997 257 Y HN 0.144 nan 8.280 nan 0.000 0.522 258 L N 0.075 121.050 121.223 -0.413 0.000 2.141 258 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 258 L C 2.121 178.527 176.870 -0.773 0.000 1.094 258 L CA 1.200 55.539 54.840 -0.834 0.000 0.763 258 L CB -0.493 40.796 42.059 -1.283 0.000 0.908 258 L HN 0.182 nan 8.230 nan 0.000 0.437 259 E N 0.374 120.314 120.200 -0.433 0.000 2.478 259 E HA -0.061 4.289 4.350 -0.000 0.000 0.198 259 E C 1.517 178.049 176.600 -0.114 0.000 1.046 259 E CA 0.779 57.101 56.400 -0.130 0.000 0.870 259 E CB 0.068 29.813 29.700 0.075 0.000 0.818 259 E HN 0.541 nan 8.360 nan 0.000 0.527 260 G N 1.716 110.395 108.800 -0.202 0.000 2.143 260 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.248 260 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.248 260 G C 0.756 175.627 174.900 -0.050 0.000 0.991 260 G CA 0.720 45.728 45.100 -0.152 0.000 0.689 260 G HN 0.403 nan 8.290 nan 0.000 0.522 261 E N -0.549 119.648 120.200 -0.005 0.000 2.170 261 E HA 0.229 4.578 4.350 -0.000 0.000 0.191 261 E C 1.528 178.165 176.600 0.062 0.000 0.981 261 E CA 1.130 57.557 56.400 0.044 0.000 0.830 261 E CB 0.221 29.969 29.700 0.080 0.000 0.775 261 E HN 0.900 nan 8.360 nan 0.000 0.470 262 I N -2.283 118.340 120.570 0.088 0.000 3.074 262 I HA 0.397 4.567 4.170 -0.000 0.000 0.310 262 I C -0.065 176.177 176.117 0.208 0.000 1.153 262 I CA -1.344 60.032 61.300 0.127 0.000 0.993 262 I CB 2.062 40.142 38.000 0.134 0.000 1.237 262 I HN -0.209 nan 8.210 nan 0.000 0.443 263 S N 1.534 117.351 115.700 0.196 0.000 2.645 263 S HA 0.239 4.709 4.470 -0.000 0.000 0.266 263 S C 0.738 175.515 174.600 0.295 0.000 1.258 263 S CA -0.237 58.126 58.200 0.271 0.000 0.990 263 S CB 0.871 64.173 63.200 0.169 0.000 0.967 263 S HN 0.795 nan 8.310 nan 0.000 0.556 264 Y N 0.882 121.284 120.300 0.170 0.000 2.145 264 Y HA -0.133 4.417 4.550 -0.000 0.000 0.286 264 Y C 1.900 177.723 175.900 -0.129 0.000 1.145 264 Y CA 2.334 60.295 58.100 -0.231 0.000 1.148 264 Y CB -0.578 37.792 38.460 -0.150 0.000 0.981 264 Y HN 0.718 nan 8.280 nan 0.000 0.507 265 D N 0.326 120.839 120.400 0.189 0.000 2.178 265 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 265 D C 1.009 177.333 176.300 0.040 0.000 0.980 265 D CA 1.086 55.158 54.000 0.120 0.000 0.842 265 D CB -0.324 40.547 40.800 0.118 0.000 0.948 265 D HN 0.448 nan 8.370 nan 0.000 0.472 269 Y N 2.522 122.733 120.300 -0.148 0.000 2.163 269 Y HA -0.103 4.447 4.550 -0.000 0.000 0.288 269 Y C 2.517 178.308 175.900 -0.181 0.000 1.136 269 Y CA 2.438 60.459 58.100 -0.131 0.000 1.147 269 Y CB -0.077 38.340 38.460 -0.071 0.000 0.987 269 Y HN 0.165 nan 8.280 nan 0.000 0.509 270 R N -0.516 119.865 120.500 -0.198 0.000 2.115 270 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 270 R C 2.549 178.653 176.300 -0.327 0.000 1.111 270 R CA 0.944 56.878 56.100 -0.276 0.000 0.976 270 R CB -0.781 29.473 30.300 -0.077 0.000 0.870 270 R HN 0.498 nan 8.270 nan 0.000 0.445 271 G N 0.706 109.267 108.800 -0.399 0.000 2.404 271 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 271 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 271 G C 1.474 175.878 174.900 -0.826 0.000 1.174 271 G CA 0.610 45.361 45.100 -0.582 0.000 0.780 271 G HN 0.097 nan 8.290 nan 0.000 0.537 272 V N 0.668 120.008 119.914 -0.958 0.000 2.295 272 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 272 V C 3.070 178.897 176.094 -0.445 0.000 1.049 272 V CA 1.848 63.758 62.300 -0.650 0.000 1.024 272 V CB -0.822 30.745 31.823 -0.426 0.000 0.648 272 V HN 0.499 nan 8.190 nan 0.000 0.447 273 C N 0.343 119.351 119.300 -0.486 0.000 2.429 273 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 273 C C 3.114 177.934 174.990 -0.284 0.000 1.262 273 C CA 0.688 59.455 59.018 -0.418 0.000 1.733 273 C CB -1.413 26.007 27.740 -0.533 0.000 2.010 273 C HN 0.634 nan 8.230 nan 0.000 0.483 274 A N 0.381 123.046 122.820 -0.259 0.000 1.933 274 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 274 A C 2.173 179.689 177.584 -0.114 0.000 1.175 274 A CA 2.452 54.398 52.037 -0.151 0.000 0.628 274 A CB -0.973 17.961 19.000 -0.111 0.000 0.814 274 A HN 0.585 nan 8.150 nan 0.000 0.444 275 T N -0.437 114.026 114.554 -0.151 0.000 2.904 275 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 275 T C 2.013 176.675 174.700 -0.064 0.000 1.059 275 T CA 1.320 63.371 62.100 -0.081 0.000 1.137 275 T CB -0.178 68.642 68.868 -0.080 0.000 0.879 275 T HN 0.520 nan 8.240 nan 0.000 0.467 276 R N 1.008 121.433 120.500 -0.125 0.000 2.073 276 R HA -0.002 4.338 4.340 -0.000 0.000 0.229 276 R C 2.665 178.945 176.300 -0.033 0.000 1.120 276 R CA 1.078 57.119 56.100 -0.098 0.000 0.967 276 R CB -0.226 29.887 30.300 -0.312 0.000 0.862 276 R HN 0.492 nan 8.270 nan 0.000 0.436 277 Q N 0.615 120.375 119.800 -0.067 0.000 2.170 277 Q HA -0.150 4.190 4.340 -0.000 0.000 0.203 277 Q C 2.130 178.130 176.000 -0.001 0.000 0.976 277 Q CA 1.136 56.919 55.803 -0.034 0.000 0.858 277 Q CB -0.145 28.559 28.738 -0.057 0.000 0.907 277 Q HN 0.217 nan 8.270 nan 0.000 0.433 278 L N 0.166 121.390 121.223 0.002 0.000 2.005 278 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 278 L C 2.178 179.081 176.870 0.054 0.000 1.072 278 L CA 2.140 56.997 54.840 0.029 0.000 0.744 278 L CB -0.953 41.121 42.059 0.025 0.000 0.895 278 L HN 0.064 nan 8.230 nan 0.000 0.433 279 A N -0.098 122.754 122.820 0.053 0.000 1.883 279 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 279 A C 2.492 180.128 177.584 0.086 0.000 1.186 279 A CA 2.201 54.284 52.037 0.075 0.000 0.624 279 A CB -0.829 18.223 19.000 0.086 0.000 0.822 279 A HN 0.583 nan 8.150 nan 0.000 0.444 280 K N -0.510 119.936 120.400 0.077 0.000 2.074 280 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 280 K C 2.280 178.917 176.600 0.061 0.000 1.048 280 K CA 1.659 57.986 56.287 0.067 0.000 0.926 280 K CB -0.170 32.362 32.500 0.053 0.000 0.713 280 K HN 0.488 nan 8.250 nan 0.000 0.444 281 R N 0.105 120.642 120.500 0.061 0.000 2.090 281 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 281 R C 2.450 178.852 176.300 0.170 0.000 1.110 281 R CA 1.332 57.466 56.100 0.058 0.000 0.973 281 R CB -0.117 30.213 30.300 0.049 0.000 0.869 281 R HN 0.374 nan 8.270 nan 0.000 0.440 282 Q N 0.438 120.363 119.800 0.208 0.000 2.124 282 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 282 Q C 2.074 178.234 176.000 0.266 0.000 0.977 282 Q CA 1.242 57.210 55.803 0.275 0.000 0.850 282 Q CB -0.090 28.739 28.738 0.151 0.000 0.901 282 Q HN 0.389 nan 8.270 nan 0.000 0.429 283 I N 0.190 120.877 120.570 0.194 0.000 2.439 283 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 283 I C 2.086 178.329 176.117 0.209 0.000 1.139 283 I CA 0.941 62.363 61.300 0.203 0.000 1.438 283 I CB -0.224 37.852 38.000 0.127 0.000 1.085 283 I HN 0.157 nan 8.210 nan 0.000 0.427 284 T N -0.270 114.372 114.554 0.146 0.000 2.788 284 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 284 T C 1.480 176.292 174.700 0.187 0.000 1.044 284 T CA 1.509 63.660 62.100 0.085 0.000 1.139 284 T CB -0.317 68.522 68.868 -0.048 0.000 0.867 284 T HN 0.413 nan 8.240 nan 0.000 0.454 285 W N 0.733 122.132 121.300 0.165 0.000 2.354 285 W HA -0.060 4.600 4.660 -0.000 0.000 0.315 285 W C 2.002 178.740 176.519 0.366 0.000 1.206 285 W CA -0.137 57.366 57.345 0.264 0.000 1.290 285 W CB -0.414 29.194 29.460 0.246 0.000 1.152 285 W HN 0.122 nan 8.180 nan 0.000 0.489 286 L N 0.361 121.894 121.223 0.516 0.000 2.127 286 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 286 L C 0.945 178.145 176.870 0.551 0.000 1.089 286 L CA 1.433 56.517 54.840 0.407 0.000 0.757 286 L CB -1.495 40.757 42.059 0.322 0.000 0.899 286 L HN -0.124 nan 8.230 nan 0.000 0.434 287 R N -0.425 120.342 120.500 0.444 0.000 2.421 287 R HA 0.276 4.616 4.340 -0.000 0.000 0.305 287 R C 1.292 177.776 176.300 0.306 0.000 1.039 287 R CA 0.748 57.045 56.100 0.328 0.000 1.003 287 R CB -0.153 30.250 30.300 0.171 0.000 0.959 287 R HN 0.410 nan 8.270 nan 0.000 0.427 288 G N 2.692 111.664 108.800 0.286 0.000 2.205 288 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.261 288 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.261 288 G C -0.055 174.997 174.900 0.254 0.000 0.980 288 G CA -0.182 45.047 45.100 0.215 0.000 0.632 288 G HN 0.698 nan 8.290 nan 0.000 0.533 289 W N 2.804 124.203 121.300 0.165 0.000 2.295 289 W HA 0.406 5.066 4.660 -0.000 0.000 0.335 289 W C 0.236 176.797 176.519 0.069 0.000 1.351 289 W CA 0.474 57.892 57.345 0.122 0.000 1.273 289 W CB 0.245 29.762 29.460 0.094 0.000 1.214 289 W HN 0.397 nan 8.180 nan 0.000 0.563 290 E N 2.539 122.765 120.200 0.042 0.000 2.338 290 E HA 0.341 4.691 4.350 -0.000 0.000 0.272 290 E C 0.938 177.600 176.600 0.104 0.000 1.029 290 E CA 0.588 57.018 56.400 0.050 0.000 0.872 290 E CB 0.596 30.269 29.700 -0.044 0.000 1.015 290 E HN 0.672 nan 8.360 nan 0.000 0.417 291 G N 1.808 110.628 108.800 0.034 0.000 2.143 291 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 291 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 291 G C 0.206 175.043 174.900 -0.105 0.000 0.991 291 G CA 0.051 45.125 45.100 -0.043 0.000 0.689 291 G HN 0.376 nan 8.290 nan 0.000 0.522 292 V N 0.749 120.621 119.914 -0.070 0.000 2.583 292 V HA 0.495 4.614 4.120 -0.000 0.000 0.287 292 V C 0.490 176.358 176.094 -0.376 0.000 1.051 292 V CA -0.463 61.712 62.300 -0.209 0.000 1.010 292 V CB 1.168 32.834 31.823 -0.263 0.000 0.988 292 V HN 0.397 nan 8.190 nan 0.000 0.478 293 H N 2.366 121.234 119.070 -0.337 0.000 2.476 293 H HA 0.391 4.947 4.556 -0.000 0.000 0.328 293 H C -0.878 174.324 175.328 -0.210 0.000 1.073 293 H CA -0.436 55.526 56.048 -0.144 0.000 1.229 293 H CB 0.637 30.375 29.762 -0.041 0.000 1.432 293 H HN 0.643 nan 8.280 nan 0.000 0.477 294 W N 4.089 125.480 121.300 0.151 0.000 2.315 294 W HA 0.481 5.141 4.660 -0.000 0.000 0.316 294 W C -0.462 176.130 176.519 0.121 0.000 1.211 294 W CA -0.343 57.068 57.345 0.111 0.000 1.201 294 W CB 0.686 30.180 29.460 0.056 0.000 1.184 294 W HN 0.329 nan 8.180 nan 0.000 0.544 295 L N 2.020 123.414 121.223 0.285 0.000 2.283 295 L HA 0.517 4.857 4.340 -0.000 0.000 0.259 295 L C -0.815 176.163 176.870 0.179 0.000 1.027 295 L CA -1.198 53.747 54.840 0.176 0.000 0.828 295 L CB 1.757 43.859 42.059 0.073 0.000 1.380 295 L HN 0.144 nan 8.230 nan 0.000 0.425 296 D N -0.818 119.647 120.400 0.109 0.000 2.408 296 D HA 0.307 4.947 4.640 -0.000 0.000 0.243 296 D C 0.423 176.756 176.300 0.055 0.000 1.075 296 D CA -0.284 53.770 54.000 0.090 0.000 0.832 296 D CB 2.077 42.918 40.800 0.070 0.000 1.162 296 D HN 0.443 nan 8.370 nan 0.000 0.515 297 S N 2.508 118.241 115.700 0.056 0.000 2.356 297 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 297 S C 1.046 175.661 174.600 0.025 0.000 1.032 297 S CA 0.673 58.895 58.200 0.036 0.000 1.005 297 S CB -0.197 63.027 63.200 0.040 0.000 0.867 297 S HN 0.636 nan 8.310 nan 0.000 0.449 298 E N 1.274 121.489 120.200 0.025 0.000 2.492 298 E HA -0.079 4.271 4.350 -0.000 0.000 0.266 298 E C 0.839 177.448 176.600 0.014 0.000 1.187 298 E CA 0.092 56.502 56.400 0.017 0.000 1.036 298 E CB 0.276 29.984 29.700 0.014 0.000 0.994 298 E HN 0.148 nan 8.360 nan 0.000 0.468 299 K N 0.435 120.840 120.400 0.010 0.000 2.317 299 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 299 K C -1.197 175.407 176.600 0.007 0.000 1.039 299 K CA 1.534 57.825 56.287 0.007 0.000 0.935 299 K CB -0.985 31.518 32.500 0.006 0.000 0.733 299 K HN 0.366 nan 8.250 nan 0.000 0.487 300 P HA -0.094 nan 4.420 nan 0.000 0.288 300 P C -0.228 177.075 177.300 0.005 0.000 1.448 300 P CA 0.655 63.762 63.100 0.012 0.000 0.764 300 P CB -0.301 31.413 31.700 0.023 0.000 1.472 301 E N -0.341 119.859 120.200 0.001 0.000 2.219 301 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 301 E C 0.550 177.139 176.600 -0.018 0.000 0.998 301 E CA 0.945 57.340 56.400 -0.008 0.000 0.818 301 E CB -0.513 29.184 29.700 -0.005 0.000 0.741 301 E HN 0.459 nan 8.360 nan 0.000 0.477 302 Q N 0.002 119.794 119.800 -0.013 0.000 2.903 302 Q HA 0.172 4.512 4.340 -0.000 0.000 0.295 302 Q C 0.507 176.494 176.000 -0.023 0.000 1.157 302 Q CA 0.267 56.059 55.803 -0.018 0.000 0.930 302 Q CB 0.257 28.989 28.738 -0.010 0.000 1.571 302 Q HN 0.256 nan 8.270 nan 0.000 0.440 303 A N 0.519 123.318 122.820 -0.036 0.000 2.308 303 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 303 A C 1.684 179.208 177.584 -0.101 0.000 1.216 303 A CA -0.171 51.838 52.037 -0.047 0.000 0.864 303 A CB 0.049 19.026 19.000 -0.037 0.000 0.902 303 A HN 0.523 nan 8.150 nan 0.000 0.499 304 R N -0.028 120.413 120.500 -0.098 0.000 2.189 304 R HA -0.074 4.266 4.340 -0.000 0.000 0.223 304 R C 0.478 176.712 176.300 -0.110 0.000 1.092 304 R CA 1.452 57.475 56.100 -0.128 0.000 0.989 304 R CB -0.454 29.793 30.300 -0.088 0.000 0.876 304 R HN 0.212 nan 8.270 nan 0.000 0.457 305 D N 1.300 121.659 120.400 -0.068 0.000 2.149 305 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 305 D C 1.678 177.956 176.300 -0.036 0.000 0.972 305 D CA 1.108 55.084 54.000 -0.041 0.000 0.835 305 D CB -0.116 40.672 40.800 -0.019 0.000 0.966 305 D HN 0.473 nan 8.370 nan 0.000 0.476 306 E N 0.554 120.730 120.200 -0.040 0.000 2.106 306 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 306 E C 2.053 178.632 176.600 -0.035 0.000 0.984 306 E CA 0.499 56.898 56.400 -0.000 0.000 0.806 306 E CB 0.286 30.011 29.700 0.041 0.000 0.750 306 E HN -0.024 nan 8.360 nan 0.000 0.458 307 V N 1.556 121.339 119.914 -0.219 0.000 2.237 307 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 307 V C 2.467 178.501 176.094 -0.099 0.000 1.046 307 V CA 1.228 63.274 62.300 -0.423 0.000 1.007 307 V CB -0.570 30.869 31.823 -0.641 0.000 0.638 307 V HN 0.408 nan 8.190 nan 0.000 0.445 308 L N 0.200 121.372 121.223 -0.085 0.000 2.054 308 L HA -0.299 4.041 4.340 -0.000 0.000 0.220 308 L C 2.559 179.440 176.870 0.019 0.000 1.081 308 L CA 2.631 57.457 54.840 -0.023 0.000 0.780 308 L CB -1.171 40.872 42.059 -0.026 0.000 0.893 308 L HN 0.597 nan 8.230 nan 0.000 0.438 309 Q N -1.173 118.640 119.800 0.022 0.000 2.089 309 Q HA -0.109 4.231 4.340 -0.000 0.000 0.195 309 Q C 2.192 178.218 176.000 0.044 0.000 0.963 309 Q CA 1.383 57.207 55.803 0.034 0.000 0.834 309 Q CB 0.143 28.899 28.738 0.030 0.000 0.906 309 Q HN 0.337 nan 8.270 nan 0.000 0.452 310 V N 0.996 120.941 119.914 0.051 0.000 2.287 310 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 310 V C 2.352 178.453 176.094 0.011 0.000 1.053 310 V CA 1.791 64.068 62.300 -0.038 0.000 1.027 310 V CB -0.458 31.277 31.823 -0.147 0.000 0.646 310 V HN 0.383 nan 8.190 nan 0.000 0.447 311 V N -0.491 119.562 119.914 0.231 0.000 2.951 311 V HA 0.325 4.445 4.120 -0.000 0.000 0.255 311 V C 1.128 177.338 176.094 0.193 0.000 1.088 311 V CA 1.091 63.620 62.300 0.382 0.000 1.109 311 V CB -0.610 31.403 31.823 0.317 0.000 0.724 311 V HN 0.867 nan 8.190 nan 0.000 0.471 312 G N 0.055 108.922 108.800 0.110 0.000 2.856 312 G HA2 0.049 4.008 3.960 -0.000 0.000 0.674 312 G HA3 0.049 4.008 3.960 -0.000 0.000 0.674 312 G C 0.086 175.017 174.900 0.052 0.000 1.519 312 G CA -0.319 44.822 45.100 0.068 0.000 0.940 312 G HN 1.653 nan 8.290 nan 0.000 0.564 313 A N 0.723 123.563 122.820 0.033 0.000 2.547 313 A HA 0.517 4.837 4.320 -0.000 0.000 0.233 313 A C 0.856 178.454 177.584 0.023 0.000 1.067 313 A CA 0.809 52.859 52.037 0.022 0.000 0.763 313 A CB 0.029 19.038 19.000 0.015 0.000 1.007 313 A HN 1.294 nan 8.150 nan 0.000 0.506 314 I N 0.000 120.579 120.570 0.015 0.000 2.984 314 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 314 I CA 0.000 61.306 61.300 0.011 0.000 1.566 314 I CB 0.000 38.004 38.000 0.007 0.000 1.214 314 I HN 0.000 nan 8.210 nan 0.000 0.494