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 3p4t_1_B DATA FIRST_RESID 23 DATA SEQUENCE SIWTTAEREA LRKTVRAFAE REVLPHAHEW ERAGEIPREL HRKAAELGLL DATA SEQUENCE GAGFPEDAGG SGGDGADPVV ICEEMHYAGS PGGVYASLFT CGIAVPHMIA DATA SEQUENCE SGDQRLIDTY VRPTLRGEKI GALAITEPGG GSDVGHLRTR ADLDGDHYVI DATA SEQUENCE NGAKTYITSG VRADYVVTAA RTGGPGAGGV SLIVVDKGTP GFEVTRKLDK DATA SEQUENCE MGWRSSDTAE LSYTDVRVPV ANLVGSENTG FAQIAAAFVA ERVGLATQAY DATA SEQUENCE AGAQRCLDLT VEWCRNRDTF GRPLISRQAV QNTLAGMARR IDVARVYTRH DATA SEQUENCE VVERQLAGET NLIAEVCFAK NTAVEAGEWV ANQAVQLFGG MGYMAESEVE DATA SEQUENCE RQYRDMRILG IGGGTTEILT SLAAKTLGFQ S 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.588 174.600 -0.020 0.000 1.055 23 S CA 0.000 58.266 58.200 0.110 0.000 1.107 23 S CB 0.000 63.248 63.200 0.080 0.000 0.593 24 I N 0.181 120.650 120.570 -0.168 0.000 2.530 24 I HA 0.013 4.184 4.170 0.002 0.000 0.257 24 I C 1.655 177.493 176.117 -0.464 0.000 1.179 24 I CA 1.352 62.424 61.300 -0.379 0.000 1.440 24 I CB -0.448 37.218 38.000 -0.557 0.000 1.087 24 I HN 0.468 nan 8.210 nan 0.000 0.440 25 W N 1.826 123.134 121.300 0.015 0.000 2.905 25 W HA 0.083 4.743 4.660 0.001 0.000 0.251 25 W C 1.882 178.422 176.519 0.034 0.000 1.305 25 W CA 0.948 58.309 57.345 0.026 0.000 1.465 25 W CB -0.141 29.340 29.460 0.035 0.000 1.122 25 W HN 0.289 nan 8.180 nan 0.000 0.659 26 T N -3.972 110.677 114.554 0.160 0.000 3.275 26 T HA 0.132 4.483 4.350 0.002 0.000 0.298 26 T C 0.653 175.389 174.700 0.061 0.000 0.988 26 T CA 0.059 62.232 62.100 0.122 0.000 0.936 26 T CB -0.920 68.024 68.868 0.127 0.000 1.159 26 T HN -0.088 nan 8.240 nan 0.000 0.519 27 T N -0.100 114.467 114.554 0.021 0.000 2.855 27 T HA 0.481 4.832 4.350 0.002 0.000 0.322 27 T C 1.865 176.575 174.700 0.016 0.000 1.088 27 T CA 0.037 62.138 62.100 0.002 0.000 1.104 27 T CB 0.686 69.535 68.868 -0.032 0.000 0.996 27 T HN 0.334 nan 8.240 nan 0.000 0.549 28 A N 1.101 123.928 122.820 0.012 0.000 1.908 28 A HA -0.124 4.197 4.320 0.002 0.000 0.218 28 A C 2.342 179.937 177.584 0.017 0.000 1.181 28 A CA 1.885 53.933 52.037 0.018 0.000 0.627 28 A CB -0.966 18.042 19.000 0.013 0.000 0.818 28 A HN 0.986 nan 8.150 nan 0.000 0.445 29 E N -1.086 119.117 120.200 0.005 0.000 2.106 29 E HA -0.173 4.178 4.350 0.002 0.000 0.192 29 E C 2.329 178.936 176.600 0.012 0.000 0.984 29 E CA 1.016 57.418 56.400 0.004 0.000 0.806 29 E CB -0.087 29.607 29.700 -0.011 0.000 0.750 29 E HN 0.421 nan 8.360 nan 0.000 0.458 30 R N 0.779 121.285 120.500 0.010 0.000 2.092 30 R HA -0.075 4.266 4.340 0.002 0.000 0.231 30 R C 2.110 178.447 176.300 0.061 0.000 1.119 30 R CA 0.944 57.062 56.100 0.031 0.000 0.970 30 R CB -0.006 30.312 30.300 0.031 0.000 0.864 30 R HN 0.067 nan 8.270 nan 0.000 0.440 31 E N 0.047 120.283 120.200 0.060 0.000 2.106 31 E HA -0.100 4.252 4.350 0.002 0.000 0.192 31 E C 1.923 178.561 176.600 0.064 0.000 0.984 31 E CA 1.360 57.802 56.400 0.071 0.000 0.806 31 E CB -0.293 29.445 29.700 0.064 0.000 0.750 31 E HN 0.341 nan 8.360 nan 0.000 0.458 32 A N 1.314 124.163 122.820 0.049 0.000 1.902 32 A HA -0.172 4.149 4.320 0.002 0.000 0.217 32 A C 2.250 179.865 177.584 0.051 0.000 1.181 32 A CA 1.366 53.431 52.037 0.046 0.000 0.623 32 A CB -0.614 18.406 19.000 0.034 0.000 0.818 32 A HN 0.256 nan 8.150 nan 0.000 0.443 33 L N -0.044 121.208 121.223 0.048 0.000 2.046 33 L HA -0.137 4.204 4.340 0.002 0.000 0.208 33 L C 2.417 179.329 176.870 0.069 0.000 1.077 33 L CA 1.983 56.853 54.840 0.050 0.000 0.747 33 L CB -0.629 41.455 42.059 0.040 0.000 0.896 33 L HN 0.360 nan 8.230 nan 0.000 0.432 34 R N -0.166 120.383 120.500 0.082 0.000 2.081 34 R HA -0.178 4.163 4.340 0.002 0.000 0.235 34 R C 2.428 178.791 176.300 0.106 0.000 1.131 34 R CA 1.919 58.080 56.100 0.102 0.000 0.960 34 R CB -0.646 29.728 30.300 0.124 0.000 0.856 34 R HN 0.485 nan 8.270 nan 0.000 0.436 35 K N 0.527 120.983 120.400 0.093 0.000 2.057 35 K HA -0.125 4.197 4.320 0.002 0.000 0.207 35 K C 2.091 178.751 176.600 0.099 0.000 1.049 35 K CA 2.097 58.438 56.287 0.090 0.000 0.931 35 K CB -1.456 31.087 32.500 0.073 0.000 0.714 35 K HN 0.238 nan 8.250 nan 0.000 0.440 36 T N 0.685 115.294 114.554 0.091 0.000 2.708 36 T HA -0.120 4.231 4.350 0.002 0.000 0.266 36 T C 2.137 176.925 174.700 0.147 0.000 1.037 36 T CA 1.596 63.755 62.100 0.099 0.000 1.146 36 T CB -0.296 68.610 68.868 0.064 0.000 0.865 36 T HN 0.224 nan 8.240 nan 0.000 0.435 37 V N 1.197 121.195 119.914 0.141 0.000 2.307 37 V HA -0.143 3.978 4.120 0.002 0.000 0.245 37 V C 2.576 178.815 176.094 0.241 0.000 1.045 37 V CA 1.750 64.172 62.300 0.204 0.000 1.024 37 V CB -0.610 31.304 31.823 0.150 0.000 0.651 37 V HN 0.312 nan 8.190 nan 0.000 0.449 38 R N 0.391 120.995 120.500 0.173 0.000 2.096 38 R HA -0.222 4.120 4.340 0.002 0.000 0.240 38 R C 2.263 178.648 176.300 0.142 0.000 1.139 38 R CA 1.987 58.177 56.100 0.149 0.000 0.952 38 R CB -0.569 29.807 30.300 0.127 0.000 0.854 38 R HN 0.501 nan 8.270 nan 0.000 0.436 39 A N -0.130 122.780 122.820 0.150 0.000 1.898 39 A HA -0.163 4.158 4.320 0.002 0.000 0.216 39 A C 2.014 179.700 177.584 0.170 0.000 1.181 39 A CA 1.274 53.391 52.037 0.133 0.000 0.620 39 A CB -0.773 18.300 19.000 0.123 0.000 0.819 39 A HN 0.542 nan 8.150 nan 0.000 0.442 40 F N 1.175 121.167 119.950 0.070 0.000 2.102 40 F HA -0.070 4.458 4.527 0.002 0.000 0.298 40 F C 2.475 178.326 175.800 0.085 0.000 1.105 40 F CA 1.268 59.316 58.000 0.080 0.000 1.239 40 F CB -0.559 38.496 39.000 0.092 0.000 0.991 40 F HN 0.242 nan 8.300 nan 0.000 0.474 41 A N 0.185 123.030 122.820 0.041 0.000 1.877 41 A HA -0.215 4.106 4.320 0.002 0.000 0.216 41 A C 2.139 179.660 177.584 -0.105 0.000 1.186 41 A CA 1.964 53.952 52.037 -0.081 0.000 0.620 41 A CB -0.988 18.051 19.000 0.064 0.000 0.822 41 A HN 0.579 nan 8.150 nan 0.000 0.443 42 E N -1.104 119.077 120.200 -0.032 0.000 2.106 42 E HA -0.177 4.174 4.350 0.002 0.000 0.192 42 E C 2.325 178.881 176.600 -0.073 0.000 0.984 42 E CA 1.149 57.525 56.400 -0.040 0.000 0.806 42 E CB -0.113 29.589 29.700 0.003 0.000 0.750 42 E HN 0.607 nan 8.360 nan 0.000 0.458 43 R N 0.490 120.953 120.500 -0.063 0.000 2.062 43 R HA -0.076 4.265 4.340 0.002 0.000 0.226 43 R C 1.645 177.894 176.300 -0.086 0.000 1.125 43 R CA 1.091 57.160 56.100 -0.052 0.000 0.966 43 R CB 0.337 30.642 30.300 0.009 0.000 0.861 43 R HN 0.010 nan 8.270 nan 0.000 0.433 44 E N -0.612 119.481 120.200 -0.178 0.000 2.389 44 E HA 0.028 4.379 4.350 0.002 0.000 0.199 44 E C 1.729 178.276 176.600 -0.088 0.000 0.978 44 E CA 0.438 56.753 56.400 -0.142 0.000 0.912 44 E CB 0.897 30.376 29.700 -0.367 0.000 0.907 44 E HN 0.166 nan 8.360 nan 0.000 0.494 45 V N 0.981 120.761 119.914 -0.224 0.000 2.721 45 V HA -0.001 4.120 4.120 0.002 0.000 0.236 45 V C 2.352 178.257 176.094 -0.314 0.000 1.116 45 V CA 0.412 62.602 62.300 -0.184 0.000 1.148 45 V CB -0.337 31.429 31.823 -0.095 0.000 0.886 45 V HN 0.091 nan 8.190 nan 0.000 0.490 46 L N 0.555 121.640 121.223 -0.230 0.000 2.081 46 L HA -0.138 4.203 4.340 0.002 0.000 0.212 46 L C -0.147 176.529 176.870 -0.323 0.000 1.080 46 L CA 1.767 56.475 54.840 -0.221 0.000 0.754 46 L CB -1.938 40.039 42.059 -0.137 0.000 0.893 46 L HN 0.376 nan 8.230 nan 0.000 0.433 47 P HA -0.114 nan 4.420 nan 0.000 0.223 47 P C 1.026 177.850 177.300 -0.793 0.000 1.151 47 P CA 1.317 64.064 63.100 -0.589 0.000 0.787 47 P CB 0.042 31.320 31.700 -0.703 0.000 0.788 48 H N -2.667 116.064 119.070 -0.564 0.000 2.893 48 H HA 0.401 4.958 4.556 0.002 0.000 0.270 48 H C 1.715 176.408 175.328 -1.058 0.000 1.095 48 H CA 0.284 55.811 56.048 -0.869 0.000 1.186 48 H CB -0.029 28.955 29.762 -1.296 0.000 1.562 48 H HN 0.005 nan 8.280 nan 0.000 0.536 49 A N 1.396 123.841 122.820 -0.625 0.000 1.892 49 A HA -0.276 4.045 4.320 0.002 0.000 0.218 49 A C 2.199 179.700 177.584 -0.138 0.000 1.188 49 A CA 1.979 53.816 52.037 -0.332 0.000 0.631 49 A CB -0.812 18.089 19.000 -0.164 0.000 0.822 49 A HN 0.430 nan 8.150 nan 0.000 0.447 50 H N 0.114 119.077 119.070 -0.178 0.000 2.353 50 H HA -0.111 4.446 4.556 0.002 0.000 0.300 50 H C 1.941 177.245 175.328 -0.040 0.000 1.090 50 H CA 2.034 58.031 56.048 -0.084 0.000 1.327 50 H CB -0.104 29.608 29.762 -0.084 0.000 1.383 50 H HN 0.694 nan 8.280 nan 0.000 0.508 51 E N -0.513 119.754 120.200 0.112 0.000 2.051 51 E HA -0.186 4.165 4.350 0.002 0.000 0.192 51 E C 2.288 179.027 176.600 0.233 0.000 0.991 51 E CA 1.020 57.510 56.400 0.150 0.000 0.799 51 E CB -0.169 29.590 29.700 0.099 0.000 0.748 51 E HN 0.503 nan 8.360 nan 0.000 0.449 52 W N 1.641 122.975 121.300 0.056 0.000 2.388 52 W HA -0.060 4.602 4.660 0.002 0.000 0.294 52 W C 1.962 178.476 176.519 -0.008 0.000 1.212 52 W CA 0.413 57.768 57.345 0.017 0.000 1.271 52 W CB -0.775 28.693 29.460 0.012 0.000 1.126 52 W HN 0.103 nan 8.180 nan 0.000 0.535 53 E N 0.122 120.430 120.200 0.181 0.000 2.085 53 E HA -0.212 4.139 4.350 0.002 0.000 0.194 53 E C 2.147 178.759 176.600 0.020 0.000 0.994 53 E CA 1.225 57.657 56.400 0.053 0.000 0.801 53 E CB -0.435 29.228 29.700 -0.062 0.000 0.743 53 E HN 0.332 nan 8.360 nan 0.000 0.453 54 R N 0.336 120.839 120.500 0.005 0.000 2.073 54 R HA -0.028 4.313 4.340 0.002 0.000 0.229 54 R C 2.219 178.556 176.300 0.060 0.000 1.120 54 R CA 1.103 57.215 56.100 0.021 0.000 0.967 54 R CB -0.088 30.242 30.300 0.049 0.000 0.862 54 R HN 0.100 nan 8.270 nan 0.000 0.436 55 A N -0.295 122.585 122.820 0.100 0.000 2.015 55 A HA 0.077 4.398 4.320 0.002 0.000 0.219 55 A C 1.545 179.163 177.584 0.057 0.000 1.163 55 A CA 1.251 53.339 52.037 0.085 0.000 0.646 55 A CB -0.459 18.612 19.000 0.118 0.000 0.806 55 A HN 0.582 nan 8.150 nan 0.000 0.448 56 G N -0.776 108.063 108.800 0.066 0.000 2.136 56 G HA2 -0.213 3.748 3.960 0.002 0.000 0.242 56 G HA3 -0.213 3.748 3.960 0.002 0.000 0.242 56 G C -0.154 174.759 174.900 0.022 0.000 0.989 56 G CA 0.733 45.861 45.100 0.047 0.000 0.682 56 G HN 1.337 nan 8.290 nan 0.000 0.522 57 E N -1.010 119.193 120.200 0.004 0.000 2.416 57 E HA 0.631 4.982 4.350 0.002 0.000 0.280 57 E C -0.195 176.278 176.600 -0.210 0.000 1.055 57 E CA -1.055 55.298 56.400 -0.079 0.000 0.825 57 E CB 1.376 31.022 29.700 -0.090 0.000 1.312 57 E HN 0.871 nan 8.360 nan 0.000 0.452 58 I N -2.245 118.111 120.570 -0.356 0.000 2.607 58 I HA 0.630 4.801 4.170 0.002 0.000 0.305 58 I C -2.591 173.164 176.117 -0.604 0.000 0.995 58 I CA -2.783 58.040 61.300 -0.794 0.000 1.148 58 I CB 1.525 39.062 38.000 -0.771 0.000 1.323 58 I HN 0.278 nan 8.210 nan 0.000 0.461 59 P HA 0.280 nan 4.420 nan 0.000 0.271 59 P C -0.030 177.146 177.300 -0.207 0.000 1.216 59 P CA -0.290 62.588 63.100 -0.370 0.000 0.776 59 P CB 0.723 32.244 31.700 -0.299 0.000 0.881 60 R N 1.369 121.779 120.500 -0.150 0.000 2.127 60 R HA -0.216 4.125 4.340 0.002 0.000 0.238 60 R C 1.822 178.107 176.300 -0.024 0.000 1.134 60 R CA 1.574 57.600 56.100 -0.124 0.000 0.975 60 R CB -0.315 29.895 30.300 -0.149 0.000 0.865 60 R HN 0.559 nan 8.270 nan 0.000 0.447 61 E N 0.936 121.115 120.200 -0.035 0.000 2.204 61 E HA -0.176 4.175 4.350 0.002 0.000 0.195 61 E C 1.649 178.274 176.600 0.041 0.000 0.990 61 E CA 0.636 57.038 56.400 0.004 0.000 0.821 61 E CB -0.100 29.600 29.700 -0.001 0.000 0.750 61 E HN 0.127 nan 8.360 nan 0.000 0.477 62 L N 0.383 121.614 121.223 0.013 0.000 2.191 62 L HA -0.160 4.181 4.340 0.002 0.000 0.212 62 L C 1.948 178.823 176.870 0.008 0.000 1.103 62 L CA 1.754 56.613 54.840 0.032 0.000 0.769 62 L CB -0.396 41.595 42.059 -0.113 0.000 0.908 62 L HN 0.343 nan 8.230 nan 0.000 0.438 63 H N -1.170 117.838 119.070 -0.103 0.000 2.326 63 H HA -0.108 4.449 4.556 0.002 0.000 0.301 63 H C 2.182 177.455 175.328 -0.092 0.000 1.081 63 H CA 1.309 57.275 56.048 -0.137 0.000 1.334 63 H CB 0.025 29.697 29.762 -0.150 0.000 1.385 63 H HN 0.251 nan 8.280 nan 0.000 0.504 64 R N 2.149 122.696 120.500 0.078 0.000 2.091 64 R HA -0.142 4.199 4.340 0.002 0.000 0.238 64 R C 1.847 178.164 176.300 0.029 0.000 1.136 64 R CA 1.528 57.649 56.100 0.035 0.000 0.959 64 R CB -0.102 30.216 30.300 0.030 0.000 0.856 64 R HN 0.323 nan 8.270 nan 0.000 0.437 65 K N -0.097 120.345 120.400 0.069 0.000 2.025 65 K HA -0.039 4.283 4.320 0.002 0.000 0.207 65 K C 2.211 178.814 176.600 0.005 0.000 1.049 65 K CA 1.420 57.776 56.287 0.116 0.000 0.933 65 K CB -0.218 32.444 32.500 0.269 0.000 0.714 65 K HN 0.224 nan 8.250 nan 0.000 0.438 66 A N 1.590 124.348 122.820 -0.103 0.000 1.902 66 A HA -0.137 4.184 4.320 0.002 0.000 0.217 66 A C 2.384 179.814 177.584 -0.255 0.000 1.181 66 A CA 1.907 53.688 52.037 -0.427 0.000 0.623 66 A CB -0.752 17.950 19.000 -0.497 0.000 0.818 66 A HN 0.339 nan 8.150 nan 0.000 0.443 67 A N 0.731 123.466 122.820 -0.142 0.000 1.930 67 A HA -0.167 4.154 4.320 0.002 0.000 0.217 67 A C 1.965 179.518 177.584 -0.052 0.000 1.175 67 A CA 1.633 53.624 52.037 -0.078 0.000 0.627 67 A CB -0.604 18.373 19.000 -0.038 0.000 0.815 67 A HN 0.793 nan 8.150 nan 0.000 0.443 68 E N -0.061 120.114 120.200 -0.042 0.000 2.347 68 E HA -0.047 4.304 4.350 0.002 0.000 0.196 68 E C 1.322 177.906 176.600 -0.026 0.000 1.008 68 E CA 0.763 57.152 56.400 -0.018 0.000 0.852 68 E CB -0.304 29.397 29.700 0.003 0.000 0.783 68 E HN 0.596 nan 8.360 nan 0.000 0.505 69 L N 0.274 121.457 121.223 -0.066 0.000 2.592 69 L HA 0.270 4.611 4.340 0.002 0.000 0.227 69 L C 1.338 178.176 176.870 -0.055 0.000 1.127 69 L CA 0.368 55.166 54.840 -0.069 0.000 0.884 69 L CB 0.235 42.210 42.059 -0.139 0.000 1.065 69 L HN 0.427 nan 8.230 nan 0.000 0.457 70 G N 0.016 108.791 108.800 -0.042 0.000 2.148 70 G HA2 -0.291 3.670 3.960 0.002 0.000 0.254 70 G HA3 -0.291 3.670 3.960 0.002 0.000 0.254 70 G C 0.813 175.723 174.900 0.015 0.000 0.981 70 G CA 0.482 45.579 45.100 -0.005 0.000 0.670 70 G HN 0.321 nan 8.290 nan 0.000 0.528 71 L N -0.456 120.755 121.223 -0.021 0.000 2.095 71 L HA 0.162 4.503 4.340 0.002 0.000 0.204 71 L C 2.967 179.966 176.870 0.216 0.000 1.080 71 L CA 1.143 56.028 54.840 0.075 0.000 0.759 71 L CB -0.479 41.584 42.059 0.006 0.000 0.914 71 L HN 0.292 nan 8.230 nan 0.000 0.439 72 L N -0.110 121.150 121.223 0.062 0.000 2.093 72 L HA -0.075 4.267 4.340 0.002 0.000 0.208 72 L C 2.351 179.372 176.870 0.252 0.000 1.085 72 L CA 1.257 56.153 54.840 0.092 0.000 0.755 72 L CB -0.928 41.081 42.059 -0.082 0.000 0.904 72 L HN 0.320 nan 8.230 nan 0.000 0.435 73 G N -0.259 108.660 108.800 0.199 0.000 2.985 73 G HA2 0.246 4.207 3.960 0.002 0.000 0.209 73 G HA3 0.246 4.207 3.960 0.002 0.000 0.209 73 G C 0.701 175.783 174.900 0.303 0.000 1.165 73 G CA 0.246 45.519 45.100 0.288 0.000 0.776 73 G HN 0.328 nan 8.290 nan 0.000 0.541 74 A N -0.161 122.778 122.820 0.199 0.000 2.524 74 A HA 0.489 4.810 4.320 0.002 0.000 0.250 74 A C 1.732 179.271 177.584 -0.075 0.000 1.078 74 A CA 0.892 52.971 52.037 0.070 0.000 0.761 74 A CB -0.262 18.774 19.000 0.061 0.000 1.012 74 A HN 1.563 nan 8.150 nan 0.000 0.500 75 G N 1.064 109.795 108.800 -0.114 0.000 2.205 75 G HA2 -0.237 3.724 3.960 0.002 0.000 0.261 75 G HA3 -0.237 3.724 3.960 0.002 0.000 0.261 75 G C -0.058 174.643 174.900 -0.333 0.000 0.980 75 G CA 0.499 45.445 45.100 -0.257 0.000 0.632 75 G HN 0.699 nan 8.290 nan 0.000 0.533 76 F N 2.413 122.375 119.950 0.020 0.000 2.422 76 F HA 0.582 5.110 4.527 0.002 0.000 0.333 76 F C -1.595 174.210 175.800 0.009 0.000 1.095 76 F CA -2.682 55.328 58.000 0.017 0.000 1.038 76 F CB 1.542 40.558 39.000 0.027 0.000 1.156 76 F HN -0.176 nan 8.300 nan 0.000 0.483 77 P HA 0.084 nan 4.420 nan 0.000 0.269 77 P C -0.040 177.314 177.300 0.090 0.000 1.209 77 P CA 0.001 63.165 63.100 0.105 0.000 0.776 77 P CB 0.878 32.626 31.700 0.079 0.000 0.876 78 E N 1.252 121.486 120.200 0.057 0.000 2.160 78 E HA -0.213 4.138 4.350 0.002 0.000 0.195 78 E C 1.209 177.827 176.600 0.030 0.000 0.991 78 E CA 1.737 58.162 56.400 0.042 0.000 0.810 78 E CB -0.518 29.198 29.700 0.027 0.000 0.742 78 E HN 0.604 nan 8.360 nan 0.000 0.466 79 D N -0.268 120.149 120.400 0.027 0.000 2.363 79 D HA -0.030 4.611 4.640 0.002 0.000 0.220 79 D C 1.127 177.433 176.300 0.010 0.000 0.994 79 D CA 0.839 54.848 54.000 0.015 0.000 0.890 79 D CB -0.049 40.758 40.800 0.012 0.000 0.906 79 D HN 0.157 nan 8.370 nan 0.000 0.530 80 A N -0.491 122.341 122.820 0.019 0.000 2.387 80 A HA 0.620 4.941 4.320 0.002 0.000 0.234 80 A C 1.812 179.386 177.584 -0.017 0.000 1.253 80 A CA 0.246 52.281 52.037 -0.002 0.000 0.894 80 A CB -0.313 18.689 19.000 0.002 0.000 0.963 80 A HN 0.489 nan 8.150 nan 0.000 0.508 81 G N -1.599 107.202 108.800 0.002 0.000 2.175 81 G HA2 -0.059 3.902 3.960 0.002 0.000 0.244 81 G HA3 -0.059 3.902 3.960 0.002 0.000 0.244 81 G C 0.784 175.700 174.900 0.027 0.000 0.982 81 G CA 0.274 45.374 45.100 0.001 0.000 0.641 81 G HN 1.316 nan 8.290 nan 0.000 0.527 82 G N -0.311 108.529 108.800 0.066 0.000 2.563 82 G HA2 0.580 4.541 3.960 0.002 0.000 0.283 82 G HA3 0.580 4.541 3.960 0.002 0.000 0.283 82 G C 1.058 176.017 174.900 0.097 0.000 1.309 82 G CA 0.916 46.097 45.100 0.136 0.000 1.022 82 G HN 1.346 nan 8.290 nan 0.000 0.501 83 S N -1.525 114.239 115.700 0.107 0.000 2.593 83 S HA 0.493 4.964 4.470 0.002 0.000 0.236 83 S C 1.200 175.827 174.600 0.045 0.000 0.991 83 S CA 0.643 58.880 58.200 0.062 0.000 0.963 83 S CB -0.279 62.953 63.200 0.053 0.000 0.865 83 S HN 2.291 nan 8.310 nan 0.000 0.488 84 G N 0.953 109.785 108.800 0.054 0.000 2.598 84 G HA2 0.286 4.247 3.960 0.002 0.000 0.244 84 G HA3 0.286 4.247 3.960 0.002 0.000 0.244 84 G C 0.511 175.409 174.900 -0.005 0.000 1.302 84 G CA -0.259 44.856 45.100 0.025 0.000 0.903 84 G HN 2.014 nan 8.290 nan 0.000 0.575 85 G N -1.012 107.774 108.800 -0.023 0.000 2.542 85 G HA2 0.458 4.419 3.960 0.002 0.000 0.235 85 G HA3 0.458 4.419 3.960 0.002 0.000 0.235 85 G C -0.272 174.586 174.900 -0.071 0.000 1.286 85 G CA 1.075 46.145 45.100 -0.049 0.000 0.904 85 G HN 2.925 nan 8.290 nan 0.000 0.577 86 D N -2.780 117.561 120.400 -0.097 0.000 2.752 86 D HA 0.578 5.219 4.640 0.002 0.000 0.313 86 D C 1.332 177.555 176.300 -0.129 0.000 1.225 86 D CA 0.665 54.597 54.000 -0.113 0.000 0.976 86 D CB 0.533 41.266 40.800 -0.112 0.000 1.443 86 D HN 1.354 nan 8.370 nan 0.000 0.515 87 G N -0.842 107.886 108.800 -0.121 0.000 2.498 87 G HA2 0.036 3.997 3.960 0.002 0.000 0.219 87 G HA3 0.036 3.997 3.960 0.002 0.000 0.219 87 G C 1.236 176.109 174.900 -0.045 0.000 1.119 87 G CA 0.893 45.935 45.100 -0.095 0.000 0.766 87 G HN 0.659 nan 8.290 nan 0.000 0.552 88 A N 0.741 123.496 122.820 -0.108 0.000 2.014 88 A HA 0.023 4.344 4.320 0.002 0.000 0.218 88 A C 2.040 179.616 177.584 -0.014 0.000 1.163 88 A CA 1.637 53.594 52.037 -0.134 0.000 0.652 88 A CB -0.148 18.469 19.000 -0.638 0.000 0.808 88 A HN 0.268 nan 8.150 nan 0.000 0.449 89 D N -0.012 120.352 120.400 -0.060 0.000 2.097 89 D HA -0.087 4.554 4.640 0.002 0.000 0.197 89 D C -0.570 175.731 176.300 0.001 0.000 0.984 89 D CA 1.530 55.514 54.000 -0.026 0.000 0.826 89 D CB -1.387 39.385 40.800 -0.046 0.000 0.973 89 D HN 0.309 nan 8.370 nan 0.000 0.460 90 P HA -0.066 nan 4.420 nan 0.000 0.220 90 P C 1.832 179.117 177.300 -0.024 0.000 1.148 90 P CA 0.543 63.627 63.100 -0.027 0.000 0.803 90 P CB 0.070 31.745 31.700 -0.042 0.000 0.782 91 V N -0.358 119.582 119.914 0.045 0.000 2.307 91 V HA -0.179 3.942 4.120 0.002 0.000 0.245 91 V C 2.559 178.681 176.094 0.046 0.000 1.045 91 V CA 1.611 63.951 62.300 0.066 0.000 1.024 91 V CB -1.160 30.808 31.823 0.242 0.000 0.651 91 V HN -0.035 nan 8.190 nan 0.000 0.449 92 V N -0.099 119.902 119.914 0.145 0.000 2.343 92 V HA -0.260 3.861 4.120 0.002 0.000 0.247 92 V C 2.178 178.267 176.094 -0.009 0.000 1.051 92 V CA 2.204 64.573 62.300 0.114 0.000 1.036 92 V CB -0.464 31.456 31.823 0.161 0.000 0.654 92 V HN 0.440 nan 8.190 nan 0.000 0.451 93 I N -0.655 119.900 120.570 -0.025 0.000 2.179 93 I HA -0.288 3.883 4.170 0.002 0.000 0.242 93 I C 2.684 178.717 176.117 -0.140 0.000 1.088 93 I CA 1.685 62.953 61.300 -0.053 0.000 1.357 93 I CB -0.525 37.442 38.000 -0.054 0.000 1.051 93 I HN 0.442 nan 8.210 nan 0.000 0.409 94 C N 1.278 120.430 119.300 -0.247 0.000 2.413 94 C HA -0.176 4.285 4.460 0.002 0.000 0.276 94 C C 2.701 177.478 174.990 -0.356 0.000 1.236 94 C CA 1.359 60.090 59.018 -0.477 0.000 1.735 94 C CB -1.003 26.334 27.740 -0.672 0.000 2.031 94 C HN 0.474 nan 8.230 nan 0.000 0.474 95 E N -0.031 119.926 120.200 -0.405 0.000 2.049 95 E HA -0.226 4.125 4.350 0.002 0.000 0.198 95 E C 2.208 178.329 176.600 -0.798 0.000 1.007 95 E CA 1.606 57.599 56.400 -0.677 0.000 0.809 95 E CB -0.252 29.105 29.700 -0.572 0.000 0.749 95 E HN 0.651 nan 8.360 nan 0.000 0.450 96 E N -0.011 119.956 120.200 -0.389 0.000 2.152 96 E HA -0.108 4.243 4.350 0.002 0.000 0.192 96 E C 2.070 178.661 176.600 -0.014 0.000 0.983 96 E CA 0.585 56.901 56.400 -0.139 0.000 0.818 96 E CB -0.063 29.653 29.700 0.027 0.000 0.758 96 E HN 0.281 nan 8.360 nan 0.000 0.467 97 M N 0.077 119.664 119.600 -0.021 0.000 2.108 97 M HA -0.158 4.323 4.480 0.002 0.000 0.261 97 M C 1.949 178.198 176.300 -0.085 0.000 1.066 97 M CA 1.632 56.940 55.300 0.014 0.000 1.107 97 M CB -1.083 31.548 32.600 0.051 0.000 1.356 97 M HN 0.196 nan 8.290 nan 0.000 0.406 98 H N -1.575 117.434 119.070 -0.101 0.000 2.403 98 H HA -0.079 4.478 4.556 0.002 0.000 0.298 98 H C 1.715 177.113 175.328 0.116 0.000 1.059 98 H CA 1.335 57.362 56.048 -0.036 0.000 1.363 98 H CB -0.257 29.428 29.762 -0.129 0.000 1.410 98 H HN 0.271 nan 8.280 nan 0.000 0.528 99 Y N 0.475 120.846 120.300 0.118 0.000 2.274 99 Y HA -0.049 4.503 4.550 0.002 0.000 0.290 99 Y C 2.476 178.420 175.900 0.073 0.000 1.145 99 Y CA 0.681 58.836 58.100 0.092 0.000 1.203 99 Y CB -0.879 37.633 38.460 0.086 0.000 0.984 99 Y HN 0.251 nan 8.280 nan 0.000 0.533 100 A N -0.893 122.055 122.820 0.214 0.000 2.208 100 A HA 0.377 4.698 4.320 0.002 0.000 0.209 100 A C 2.043 179.675 177.584 0.081 0.000 1.161 100 A CA 1.032 53.147 52.037 0.129 0.000 0.782 100 A CB -0.828 18.235 19.000 0.105 0.000 0.816 100 A HN 0.588 nan 8.150 nan 0.000 0.477 101 G N -1.024 107.823 108.800 0.080 0.000 2.148 101 G HA2 -0.175 3.786 3.960 0.002 0.000 0.203 101 G HA3 -0.175 3.786 3.960 0.002 0.000 0.203 101 G C 0.375 175.276 174.900 0.002 0.000 0.993 101 G CA 0.463 45.590 45.100 0.046 0.000 0.661 101 G HN 1.127 nan 8.290 nan 0.000 0.518 102 S N 1.211 116.890 115.700 -0.035 0.000 2.549 102 S HA 0.485 4.956 4.470 0.002 0.000 0.286 102 S C -1.579 172.971 174.600 -0.083 0.000 1.314 102 S CA -0.343 57.816 58.200 -0.067 0.000 1.062 102 S CB 0.653 63.798 63.200 -0.092 0.000 0.865 102 S HN 0.199 nan 8.310 nan 0.000 0.498 103 P HA 0.152 nan 4.420 nan 0.000 0.269 103 P C 1.019 178.303 177.300 -0.027 0.000 1.209 103 P CA -0.050 63.058 63.100 0.014 0.000 0.776 103 P CB 0.247 31.974 31.700 0.046 0.000 0.876 104 G N 2.652 111.501 108.800 0.082 0.000 2.469 104 G HA2 -0.250 3.712 3.960 0.002 0.000 0.220 104 G HA3 -0.250 3.712 3.960 0.002 0.000 0.220 104 G C 1.650 176.270 174.900 -0.466 0.000 1.136 104 G CA 0.966 46.134 45.100 0.113 0.000 0.759 104 G HN 0.634 nan 8.290 nan 0.000 0.562 105 G N 0.087 108.609 108.800 -0.463 0.000 2.421 105 G HA2 -0.034 3.928 3.960 0.002 0.000 0.217 105 G HA3 -0.034 3.928 3.960 0.002 0.000 0.217 105 G C 1.728 176.445 174.900 -0.304 0.000 1.143 105 G CA 0.983 45.741 45.100 -0.570 0.000 0.784 105 G HN 0.323 nan 8.290 nan 0.000 0.541 106 V N -0.014 119.830 119.914 -0.116 0.000 2.261 106 V HA -0.223 3.898 4.120 0.002 0.000 0.246 106 V C 2.252 178.314 176.094 -0.054 0.000 1.047 106 V CA 1.855 64.141 62.300 -0.024 0.000 1.015 106 V CB -0.754 31.143 31.823 0.124 0.000 0.642 106 V HN 0.474 nan 8.190 nan 0.000 0.446 107 Y N 1.339 121.573 120.300 -0.110 0.000 2.128 107 Y HA -0.287 4.264 4.550 0.002 0.000 0.284 107 Y C 2.392 178.284 175.900 -0.013 0.000 1.154 107 Y CA 1.873 59.985 58.100 0.021 0.000 1.149 107 Y CB -0.548 37.890 38.460 -0.037 0.000 0.976 107 Y HN 0.158 nan 8.280 nan 0.000 0.505 108 A N -1.337 121.306 122.820 -0.294 0.000 1.902 108 A HA -0.154 4.167 4.320 0.002 0.000 0.217 108 A C 2.415 179.840 177.584 -0.265 0.000 1.181 108 A CA 2.035 53.824 52.037 -0.413 0.000 0.623 108 A CB -1.001 17.282 19.000 -1.194 0.000 0.818 108 A HN 0.460 nan 8.150 nan 0.000 0.443 109 S N -1.178 114.375 115.700 -0.245 0.000 2.458 109 S HA 0.052 4.523 4.470 0.002 0.000 0.223 109 S C 1.706 176.218 174.600 -0.147 0.000 1.019 109 S CA 0.676 58.794 58.200 -0.138 0.000 0.937 109 S CB -0.127 63.008 63.200 -0.107 0.000 0.788 109 S HN 0.440 nan 8.310 nan 0.000 0.511 110 L N 0.552 121.593 121.223 -0.303 0.000 2.072 110 L HA 0.238 4.580 4.340 0.002 0.000 0.205 110 L C 0.601 177.040 176.870 -0.719 0.000 1.079 110 L CA 1.834 56.279 54.840 -0.658 0.000 0.752 110 L CB -0.457 41.227 42.059 -0.625 0.000 0.906 110 L HN 0.248 nan 8.230 nan 0.000 0.436 111 F N -0.882 118.791 119.950 -0.461 0.000 2.819 111 F HA 0.182 4.710 4.527 0.002 0.000 0.294 111 F C 1.748 177.438 175.800 -0.184 0.000 1.166 111 F CA -0.012 57.760 58.000 -0.379 0.000 1.374 111 F CB -0.695 37.876 39.000 -0.716 0.000 0.956 111 F HN -0.108 nan 8.300 nan 0.000 0.509 112 T N -1.289 113.259 114.554 -0.010 0.000 2.929 112 T HA -0.229 4.122 4.350 0.002 0.000 0.271 112 T C 2.264 177.014 174.700 0.083 0.000 1.085 112 T CA 1.382 63.509 62.100 0.045 0.000 1.125 112 T CB -0.733 68.146 68.868 0.018 0.000 0.874 112 T HN 0.695 nan 8.240 nan 0.000 0.494 113 C N 1.781 121.127 119.300 0.078 0.000 2.403 113 C HA 0.015 4.476 4.460 0.002 0.000 0.279 113 C C 2.953 178.043 174.990 0.167 0.000 1.269 113 C CA 0.047 59.117 59.018 0.086 0.000 1.774 113 C CB -1.737 26.034 27.740 0.052 0.000 1.993 113 C HN 0.510 nan 8.230 nan 0.000 0.496 114 G N 1.964 110.925 108.800 0.269 0.000 2.475 114 G HA2 -0.182 3.779 3.960 0.002 0.000 0.220 114 G HA3 -0.182 3.779 3.960 0.002 0.000 0.220 114 G C 1.489 176.544 174.900 0.259 0.000 1.125 114 G CA 1.477 46.784 45.100 0.344 0.000 0.755 114 G HN 0.908 nan 8.290 nan 0.000 0.565 115 I N -3.299 117.396 120.570 0.208 0.000 4.035 115 I HA 0.548 4.719 4.170 0.002 0.000 0.321 115 I C 2.396 178.652 176.117 0.232 0.000 1.289 115 I CA 0.698 62.125 61.300 0.212 0.000 1.236 115 I CB 0.333 38.473 38.000 0.234 0.000 1.076 115 I HN 0.041 nan 8.210 nan 0.000 0.418 116 A N 1.791 124.715 122.820 0.174 0.000 2.021 116 A HA 0.099 4.420 4.320 0.002 0.000 0.216 116 A C 2.254 179.965 177.584 0.211 0.000 1.163 116 A CA 1.439 53.581 52.037 0.174 0.000 0.676 116 A CB -0.461 18.580 19.000 0.068 0.000 0.818 116 A HN 0.441 nan 8.150 nan 0.000 0.453 117 V N -3.578 116.403 119.914 0.112 0.000 3.565 117 V HA 0.125 4.246 4.120 0.002 0.000 0.260 117 V C -0.678 175.409 176.094 -0.013 0.000 1.231 117 V CA 0.612 62.925 62.300 0.022 0.000 1.100 117 V CB -0.594 31.120 31.823 -0.181 0.000 0.807 117 V HN 0.299 nan 8.190 nan 0.000 0.454 118 P HA -0.124 nan 4.420 nan 0.000 0.218 118 P C 1.133 178.356 177.300 -0.129 0.000 1.149 118 P CA 1.988 65.050 63.100 -0.063 0.000 0.817 118 P CB -0.170 31.476 31.700 -0.090 0.000 0.785 119 H N -0.773 118.307 119.070 0.017 0.000 2.353 119 H HA 0.010 4.567 4.556 0.002 0.000 0.300 119 H C 2.338 177.656 175.328 -0.016 0.000 1.090 119 H CA 1.385 57.425 56.048 -0.013 0.000 1.327 119 H CB -1.097 28.642 29.762 -0.038 0.000 1.383 119 H HN 0.036 nan 8.280 nan 0.000 0.508 120 M N -0.086 119.583 119.600 0.115 0.000 2.117 120 M HA -0.120 4.361 4.480 0.002 0.000 0.262 120 M C 2.096 178.410 176.300 0.023 0.000 1.065 120 M CA 1.481 56.809 55.300 0.046 0.000 1.114 120 M CB -0.221 32.392 32.600 0.021 0.000 1.361 120 M HN 0.230 nan 8.290 nan 0.000 0.408 121 I N 0.062 120.639 120.570 0.012 0.000 2.226 121 I HA -0.245 3.926 4.170 0.002 0.000 0.245 121 I C 2.631 178.762 176.117 0.024 0.000 1.100 121 I CA 1.245 62.553 61.300 0.013 0.000 1.374 121 I CB -0.502 37.514 38.000 0.027 0.000 1.057 121 I HN 0.244 nan 8.210 nan 0.000 0.413 122 A N 0.472 123.306 122.820 0.023 0.000 2.015 122 A HA -0.193 4.128 4.320 0.002 0.000 0.219 122 A C 2.455 180.049 177.584 0.017 0.000 1.163 122 A CA 1.762 53.810 52.037 0.018 0.000 0.646 122 A CB -0.716 18.287 19.000 0.006 0.000 0.806 122 A HN 0.528 nan 8.150 nan 0.000 0.448 123 S N -1.026 114.686 115.700 0.021 0.000 2.419 123 S HA 0.175 4.646 4.470 0.002 0.000 0.233 123 S C 1.712 176.319 174.600 0.011 0.000 1.016 123 S CA 1.519 59.729 58.200 0.016 0.000 0.974 123 S CB -0.823 62.387 63.200 0.016 0.000 0.786 123 S HN 1.984 nan 8.310 nan 0.000 0.492 124 G N 1.095 109.902 108.800 0.011 0.000 2.168 124 G HA2 -0.273 3.688 3.960 0.002 0.000 0.263 124 G HA3 -0.273 3.688 3.960 0.002 0.000 0.263 124 G C -0.174 174.729 174.900 0.004 0.000 0.977 124 G CA 0.346 45.450 45.100 0.008 0.000 0.659 124 G HN 0.696 nan 8.290 nan 0.000 0.533 125 D N 0.277 120.681 120.400 0.006 0.000 2.344 125 D HA 0.356 4.998 4.640 0.002 0.000 0.253 125 D C 1.503 177.804 176.300 0.001 0.000 1.255 125 D CA -0.274 53.728 54.000 0.004 0.000 0.894 125 D CB 0.895 41.700 40.800 0.008 0.000 1.067 125 D HN 0.241 nan 8.370 nan 0.000 0.492 126 Q N 4.021 123.819 119.800 -0.005 0.000 2.135 126 Q HA -0.166 4.176 4.340 0.002 0.000 0.204 126 Q C 1.926 177.913 176.000 -0.020 0.000 0.981 126 Q CA 1.428 57.224 55.803 -0.012 0.000 0.856 126 Q CB 0.011 28.741 28.738 -0.013 0.000 0.902 126 Q HN 0.514 nan 8.270 nan 0.000 0.425 127 R N -0.670 119.819 120.500 -0.018 0.000 2.081 127 R HA -0.090 4.252 4.340 0.002 0.000 0.235 127 R C 2.093 178.377 176.300 -0.026 0.000 1.131 127 R CA 1.345 57.426 56.100 -0.031 0.000 0.960 127 R CB -0.249 30.039 30.300 -0.021 0.000 0.856 127 R HN 0.339 nan 8.270 nan 0.000 0.436 128 L N 0.273 121.511 121.223 0.025 0.000 2.093 128 L HA -0.166 4.175 4.340 0.002 0.000 0.208 128 L C 2.403 179.300 176.870 0.045 0.000 1.085 128 L CA 1.094 55.995 54.840 0.101 0.000 0.755 128 L CB -0.334 41.773 42.059 0.080 0.000 0.904 128 L HN 0.250 nan 8.230 nan 0.000 0.435 129 I N -0.101 120.469 120.570 0.001 0.000 2.202 129 I HA -0.271 3.901 4.170 0.002 0.000 0.242 129 I C 2.066 178.155 176.117 -0.046 0.000 1.091 129 I CA 1.247 62.536 61.300 -0.019 0.000 1.368 129 I CB -0.319 37.670 38.000 -0.017 0.000 1.058 129 I HN 0.236 nan 8.210 nan 0.000 0.410 130 D N 0.180 120.544 120.400 -0.061 0.000 2.144 130 D HA -0.121 4.520 4.640 0.002 0.000 0.200 130 D C 2.222 178.437 176.300 -0.143 0.000 0.978 130 D CA 1.432 55.382 54.000 -0.083 0.000 0.833 130 D CB -0.314 40.441 40.800 -0.075 0.000 0.961 130 D HN 0.242 nan 8.370 nan 0.000 0.470 131 T N -0.640 113.779 114.554 -0.225 0.000 2.937 131 T HA -0.042 4.309 4.350 0.002 0.000 0.260 131 T C 1.289 175.645 174.700 -0.573 0.000 1.051 131 T CA 0.896 62.725 62.100 -0.452 0.000 1.141 131 T CB 0.038 68.497 68.868 -0.681 0.000 0.879 131 T HN 0.160 nan 8.240 nan 0.000 0.459 132 Y N -0.447 119.720 120.300 -0.222 0.000 2.678 132 Y HA 0.309 4.860 4.550 0.002 0.000 0.274 132 Y C 2.336 178.118 175.900 -0.196 0.000 1.114 132 Y CA -0.366 57.510 58.100 -0.375 0.000 1.274 132 Y CB -0.429 37.599 38.460 -0.720 0.000 1.438 132 Y HN -0.117 nan 8.280 nan 0.000 0.493 133 V N 1.016 120.933 119.914 0.006 0.000 2.244 133 V HA -0.266 3.855 4.120 0.002 0.000 0.244 133 V C 2.441 178.511 176.094 -0.041 0.000 1.042 133 V CA 2.343 64.628 62.300 -0.024 0.000 1.006 133 V CB -0.629 31.155 31.823 -0.065 0.000 0.641 133 V HN 0.285 nan 8.190 nan 0.000 0.446 134 R N 0.767 121.239 120.500 -0.046 0.000 2.080 134 R HA -0.170 4.171 4.340 0.002 0.000 0.236 134 R C -0.159 176.126 176.300 -0.025 0.000 1.137 134 R CA 2.277 58.353 56.100 -0.040 0.000 0.943 134 R CB -1.425 28.851 30.300 -0.039 0.000 0.846 134 R HN 0.425 nan 8.270 nan 0.000 0.431 135 P HA -0.022 nan 4.420 nan 0.000 0.222 135 P C 0.707 178.024 177.300 0.027 0.000 1.147 135 P CA 1.321 64.417 63.100 -0.006 0.000 0.790 135 P CB 0.039 31.727 31.700 -0.020 0.000 0.780 136 T N -0.247 114.343 114.554 0.060 0.000 2.770 136 T HA -0.033 4.319 4.350 0.002 0.000 0.263 136 T C 1.667 176.381 174.700 0.022 0.000 1.039 136 T CA 1.008 63.157 62.100 0.081 0.000 1.142 136 T CB -0.814 68.153 68.868 0.165 0.000 0.868 136 T HN 0.086 nan 8.240 nan 0.000 0.435 137 L N 0.388 121.601 121.223 -0.017 0.000 2.275 137 L HA 0.038 4.379 4.340 0.002 0.000 0.215 137 L C 2.374 179.242 176.870 -0.003 0.000 1.119 137 L CA 0.732 55.558 54.840 -0.022 0.000 0.790 137 L CB -0.310 41.717 42.059 -0.054 0.000 0.919 137 L HN 0.024 nan 8.230 nan 0.000 0.443 138 R N 0.286 120.784 120.500 -0.003 0.000 2.317 138 R HA 0.172 4.513 4.340 0.002 0.000 0.208 138 R C 1.283 177.583 176.300 -0.001 0.000 0.914 138 R CA 0.592 56.690 56.100 -0.004 0.000 1.060 138 R CB -0.216 30.081 30.300 -0.006 0.000 1.015 138 R HN 0.373 nan 8.270 nan 0.000 0.498 139 G N 1.249 110.055 108.800 0.009 0.000 2.148 139 G HA2 -0.351 3.610 3.960 0.002 0.000 0.254 139 G HA3 -0.351 3.610 3.960 0.002 0.000 0.254 139 G C 0.765 175.669 174.900 0.007 0.000 0.981 139 G CA 0.726 45.844 45.100 0.030 0.000 0.670 139 G HN 0.489 nan 8.290 nan 0.000 0.528 140 E N -0.258 119.939 120.200 -0.005 0.000 2.140 140 E HA 0.110 4.461 4.350 0.002 0.000 0.191 140 E C 1.130 177.713 176.600 -0.029 0.000 0.973 140 E CA 0.578 56.967 56.400 -0.018 0.000 0.829 140 E CB 0.081 29.774 29.700 -0.013 0.000 0.781 140 E HN 0.522 nan 8.360 nan 0.000 0.466 141 K N 0.454 120.852 120.400 -0.003 0.000 2.281 141 K HA 0.496 4.817 4.320 0.002 0.000 0.242 141 K C -0.801 175.774 176.600 -0.042 0.000 0.971 141 K CA -0.711 55.591 56.287 0.026 0.000 0.834 141 K CB 2.294 34.899 32.500 0.175 0.000 1.181 141 K HN -0.008 nan 8.250 nan 0.000 0.435 142 I N 1.164 121.660 120.570 -0.124 0.000 2.389 142 I HA 0.321 4.493 4.170 0.002 0.000 0.288 142 I C 0.213 176.099 176.117 -0.386 0.000 0.999 142 I CA -0.601 60.549 61.300 -0.249 0.000 1.129 142 I CB 1.990 39.763 38.000 -0.377 0.000 1.288 142 I HN 0.642 nan 8.210 nan 0.000 0.444 143 G N 4.042 112.561 108.800 -0.468 0.000 2.417 143 G HA2 0.835 4.796 3.960 0.002 0.000 0.334 143 G HA3 0.835 4.796 3.960 0.002 0.000 0.334 143 G C -1.167 173.480 174.900 -0.421 0.000 1.150 143 G CA -0.489 44.029 45.100 -0.970 0.000 0.923 143 G HN 0.749 nan 8.290 nan 0.000 0.485 144 A N 0.086 122.688 122.820 -0.364 0.000 2.479 144 A HA 0.797 5.119 4.320 0.002 0.000 0.296 144 A C -1.587 175.985 177.584 -0.021 0.000 1.121 144 A CA -0.649 51.324 52.037 -0.107 0.000 0.743 144 A CB 2.059 21.025 19.000 -0.055 0.000 1.323 144 A HN 1.225 nan 8.150 nan 0.000 0.415 145 L N 0.878 122.132 121.223 0.052 0.000 2.356 145 L HA 0.803 5.144 4.340 0.002 0.000 0.277 145 L C -0.181 176.739 176.870 0.083 0.000 0.996 145 L CA -0.118 54.762 54.840 0.066 0.000 0.822 145 L CB 1.568 43.697 42.059 0.117 0.000 1.256 145 L HN 1.013 nan 8.230 nan 0.000 0.413 146 A N 5.999 128.856 122.820 0.062 0.000 2.360 146 A HA 0.631 4.952 4.320 0.002 0.000 0.309 146 A C 0.092 177.702 177.584 0.043 0.000 1.311 146 A CA -0.342 51.749 52.037 0.089 0.000 0.805 146 A CB 0.146 19.239 19.000 0.155 0.000 1.144 146 A HN 0.845 nan 8.150 nan 0.000 0.486 147 I N 0.578 121.190 120.570 0.070 0.000 3.366 147 I HA 0.042 4.213 4.170 0.002 0.000 0.267 147 I C 0.799 176.964 176.117 0.080 0.000 1.149 147 I CA 0.377 61.713 61.300 0.060 0.000 1.436 147 I CB -0.074 37.987 38.000 0.101 0.000 1.379 147 I HN 0.426 nan 8.210 nan 0.000 0.460 148 T N 3.195 117.817 114.554 0.115 0.000 2.928 148 T HA 0.103 4.454 4.350 0.002 0.000 0.305 148 T C -0.128 174.608 174.700 0.060 0.000 1.035 148 T CA 0.374 62.544 62.100 0.116 0.000 1.145 148 T CB 0.296 69.271 68.868 0.178 0.000 0.963 148 T HN 0.180 nan 8.240 nan 0.000 0.545 149 E N 3.132 123.360 120.200 0.046 0.000 2.299 149 E HA 0.249 4.600 4.350 0.002 0.000 0.265 149 E C -1.804 174.783 176.600 -0.021 0.000 0.911 149 E CA -2.384 54.021 56.400 0.007 0.000 0.789 149 E CB 1.472 31.186 29.700 0.024 0.000 1.246 149 E HN 0.209 nan 8.360 nan 0.000 0.427 150 P HA -0.152 nan 4.420 nan 0.000 0.217 150 P C 1.058 178.365 177.300 0.013 0.000 1.148 150 P CA 1.252 64.319 63.100 -0.056 0.000 0.828 150 P CB 0.131 31.804 31.700 -0.045 0.000 0.783 151 G N -1.878 106.937 108.800 0.025 0.000 2.813 151 G HA2 0.357 4.319 3.960 0.002 0.000 0.209 151 G HA3 0.357 4.319 3.960 0.002 0.000 0.209 151 G C 0.486 175.420 174.900 0.058 0.000 1.150 151 G CA 0.515 45.639 45.100 0.040 0.000 0.785 151 G HN 0.545 nan 8.290 nan 0.000 0.535 152 G N -2.528 106.316 108.800 0.073 0.000 2.378 152 G HA2 0.462 4.423 3.960 0.002 0.000 0.302 152 G HA3 0.462 4.423 3.960 0.002 0.000 0.302 152 G C 0.203 175.171 174.900 0.113 0.000 1.669 152 G CA 0.184 45.341 45.100 0.095 0.000 0.920 152 G HN 0.634 nan 8.290 nan 0.000 0.697 153 G N -0.349 108.527 108.800 0.128 0.000 2.728 153 G HA2 0.300 4.261 3.960 0.002 0.000 0.203 153 G HA3 0.300 4.261 3.960 0.002 0.000 0.203 153 G C 1.527 176.498 174.900 0.119 0.000 1.073 153 G CA 1.523 46.705 45.100 0.136 0.000 0.778 153 G HN 0.796 nan 8.290 nan 0.000 0.553 154 S N 0.650 116.410 115.700 0.099 0.000 2.377 154 S HA -0.025 4.446 4.470 0.002 0.000 0.223 154 S C 1.078 175.765 174.600 0.145 0.000 1.030 154 S CA 0.630 58.885 58.200 0.091 0.000 0.970 154 S CB -0.016 63.222 63.200 0.064 0.000 0.830 154 S HN 0.305 nan 8.310 nan 0.000 0.473 155 D N 1.977 122.468 120.400 0.151 0.000 2.845 155 D HA 0.198 4.839 4.640 0.002 0.000 0.235 155 D C 0.957 177.396 176.300 0.231 0.000 1.158 155 D CA -0.149 53.971 54.000 0.201 0.000 0.990 155 D CB -0.126 40.775 40.800 0.169 0.000 1.094 155 D HN -0.044 nan 8.370 nan 0.000 0.486 156 V N 1.685 121.757 119.914 0.264 0.000 2.392 156 V HA -0.174 3.947 4.120 0.002 0.000 0.249 156 V C 2.514 178.754 176.094 0.243 0.000 1.059 156 V CA 2.073 64.533 62.300 0.267 0.000 1.051 156 V CB -0.562 31.448 31.823 0.310 0.000 0.658 156 V HN 0.593 nan 8.190 nan 0.000 0.455 157 G N -1.104 107.830 108.800 0.222 0.000 2.470 157 G HA2 -0.215 3.746 3.960 0.002 0.000 0.220 157 G HA3 -0.215 3.746 3.960 0.002 0.000 0.220 157 G C 0.923 175.570 174.900 -0.420 0.000 1.121 157 G CA 0.711 45.688 45.100 -0.205 0.000 0.766 157 G HN 0.695 nan 8.290 nan 0.000 0.553 158 H N -0.737 118.345 119.070 0.021 0.000 2.475 158 H HA 0.331 4.888 4.556 0.002 0.000 0.276 158 H C 0.317 175.654 175.328 0.015 0.000 1.126 158 H CA -1.078 54.972 56.048 0.003 0.000 1.023 158 H CB -0.006 29.757 29.762 0.002 0.000 1.669 158 H HN 0.290 nan 8.280 nan 0.000 0.573 159 L N -1.912 119.360 121.223 0.081 0.000 2.529 159 L HA 0.309 4.650 4.340 0.002 0.000 0.287 159 L C 1.288 178.171 176.870 0.021 0.000 1.241 159 L CA 0.364 55.235 54.840 0.051 0.000 0.857 159 L CB 0.340 42.418 42.059 0.031 0.000 1.113 159 L HN 0.210 nan 8.230 nan 0.000 0.504 160 R N 1.176 121.683 120.500 0.012 0.000 2.307 160 R HA 0.222 4.563 4.340 0.002 0.000 0.200 160 R C 1.020 177.305 176.300 -0.025 0.000 0.893 160 R CA 0.656 56.757 56.100 0.003 0.000 1.042 160 R CB -1.337 28.973 30.300 0.016 0.000 1.059 160 R HN 0.826 nan 8.270 nan 0.000 0.530 161 T N 1.908 116.429 114.554 -0.055 0.000 2.871 161 T HA 0.453 4.805 4.350 0.002 0.000 0.296 161 T C 0.397 175.028 174.700 -0.115 0.000 0.998 161 T CA 0.632 62.665 62.100 -0.112 0.000 1.162 161 T CB 0.606 69.347 68.868 -0.212 0.000 0.947 161 T HN 0.764 nan 8.240 nan 0.000 0.536 162 R N 1.245 121.687 120.500 -0.097 0.000 2.664 162 R HA 0.849 5.190 4.340 0.002 0.000 0.286 162 R C -0.442 175.810 176.300 -0.080 0.000 0.967 162 R CA -0.735 55.322 56.100 -0.072 0.000 0.933 162 R CB 1.101 31.383 30.300 -0.030 0.000 1.146 162 R HN 0.942 nan 8.270 nan 0.000 0.468 163 A N 2.563 125.345 122.820 -0.064 0.000 2.363 163 A HA 0.571 4.892 4.320 0.002 0.000 0.296 163 A C -1.378 176.276 177.584 0.116 0.000 1.237 163 A CA -0.644 51.383 52.037 -0.016 0.000 0.773 163 A CB 0.694 19.592 19.000 -0.169 0.000 1.153 163 A HN 0.767 nan 8.150 nan 0.000 0.473 164 D N 2.244 122.727 120.400 0.139 0.000 2.233 164 D HA 0.319 4.960 4.640 0.002 0.000 0.240 164 D C -0.301 176.084 176.300 0.141 0.000 1.074 164 D CA -0.207 53.870 54.000 0.127 0.000 0.838 164 D CB 2.144 42.981 40.800 0.062 0.000 1.124 164 D HN 0.439 nan 8.370 nan 0.000 0.475 165 L N 2.442 123.711 121.223 0.077 0.000 2.462 165 L HA 0.118 4.460 4.340 0.002 0.000 0.272 165 L C -0.168 176.656 176.870 -0.077 0.000 1.166 165 L CA 0.453 55.214 54.840 -0.131 0.000 0.880 165 L CB 0.368 42.314 42.059 -0.189 0.000 1.142 165 L HN 0.219 nan 8.230 nan 0.000 0.473 166 D N 4.312 124.663 120.400 -0.083 0.000 2.378 166 D HA 0.512 5.153 4.640 0.002 0.000 0.265 166 D C 0.601 176.886 176.300 -0.024 0.000 1.229 166 D CA 0.700 54.681 54.000 -0.032 0.000 0.914 166 D CB 0.465 41.263 40.800 -0.003 0.000 1.140 166 D HN 0.835 nan 8.370 nan 0.000 0.516 167 G N 4.170 112.944 108.800 -0.043 0.000 2.687 167 G HA2 -0.334 3.627 3.960 0.002 0.000 0.303 167 G HA3 -0.334 3.627 3.960 0.002 0.000 0.303 167 G C 0.488 175.350 174.900 -0.064 0.000 1.209 167 G CA 0.633 45.714 45.100 -0.031 0.000 0.968 167 G HN 0.595 nan 8.290 nan 0.000 0.549 168 D N 0.799 121.194 120.400 -0.009 0.000 2.538 168 D HA 0.444 5.086 4.640 0.002 0.000 0.231 168 D C 0.381 176.545 176.300 -0.227 0.000 1.229 168 D CA 0.021 53.958 54.000 -0.104 0.000 0.828 168 D CB -0.094 40.661 40.800 -0.075 0.000 1.035 168 D HN 0.651 nan 8.370 nan 0.000 0.495 169 H N -1.008 117.965 119.070 -0.162 0.000 2.747 169 H HA 0.467 5.024 4.556 0.002 0.000 0.371 169 H C -1.113 174.082 175.328 -0.221 0.000 1.161 169 H CA -0.650 55.322 56.048 -0.126 0.000 1.167 169 H CB 1.053 30.792 29.762 -0.038 0.000 1.732 169 H HN -0.132 nan 8.280 nan 0.000 0.544 170 Y N 0.307 120.660 120.300 0.088 0.000 2.320 170 Y HA 0.421 4.973 4.550 0.002 0.000 0.324 170 Y C -0.132 175.802 175.900 0.057 0.000 1.190 170 Y CA -0.622 57.503 58.100 0.041 0.000 1.215 170 Y CB 1.163 39.618 38.460 -0.008 0.000 1.221 170 Y HN 0.245 nan 8.280 nan 0.000 0.486 171 V N 5.326 125.351 119.914 0.186 0.000 2.384 171 V HA 0.384 4.505 4.120 0.002 0.000 0.287 171 V C -0.220 175.927 176.094 0.089 0.000 1.020 171 V CA -0.837 61.531 62.300 0.114 0.000 0.850 171 V CB 0.991 32.856 31.823 0.070 0.000 0.987 171 V HN 0.557 nan 8.190 nan 0.000 0.436 172 I N 4.947 125.559 120.570 0.070 0.000 2.378 172 I HA 0.502 4.673 4.170 0.002 0.000 0.291 172 I C -0.363 175.782 176.117 0.046 0.000 0.992 172 I CA -0.392 60.913 61.300 0.008 0.000 1.154 172 I CB 1.581 39.546 38.000 -0.058 0.000 1.315 172 I HN 0.545 nan 8.210 nan 0.000 0.448 173 N N 4.617 123.320 118.700 0.006 0.000 2.352 173 N HA 0.747 5.488 4.740 0.002 0.000 0.291 173 N C -0.259 175.255 175.510 0.007 0.000 1.040 173 N CA -0.181 52.898 53.050 0.048 0.000 0.864 173 N CB 2.739 41.250 38.487 0.040 0.000 1.440 173 N HN 0.961 nan 8.380 nan 0.000 0.483 174 G N 0.382 109.229 108.800 0.078 0.000 2.398 174 G HA2 0.526 4.487 3.960 0.002 0.000 0.251 174 G HA3 0.526 4.487 3.960 0.002 0.000 0.251 174 G C -2.076 172.935 174.900 0.185 0.000 1.277 174 G CA -0.048 45.087 45.100 0.058 0.000 0.927 174 G HN 0.695 nan 8.290 nan 0.000 0.477 175 A N -0.619 122.286 122.820 0.141 0.000 2.574 175 A HA 0.852 5.174 4.320 0.002 0.000 0.297 175 A C -1.132 176.540 177.584 0.146 0.000 1.062 175 A CA -0.542 51.610 52.037 0.192 0.000 0.686 175 A CB 2.080 21.136 19.000 0.093 0.000 1.285 175 A HN 0.656 nan 8.150 nan 0.000 0.403 176 K N 0.304 120.818 120.400 0.190 0.000 2.435 176 K HA 0.863 5.184 4.320 0.002 0.000 0.251 176 K C -0.933 175.676 176.600 0.014 0.000 0.954 176 K CA -0.463 55.893 56.287 0.116 0.000 0.820 176 K CB 2.171 34.799 32.500 0.214 0.000 1.292 176 K HN 0.777 nan 8.250 nan 0.000 0.436 177 T N -0.312 114.191 114.554 -0.085 0.000 2.816 177 T HA 0.428 4.779 4.350 0.002 0.000 0.299 177 T C -1.389 173.182 174.700 -0.215 0.000 1.230 177 T CA -0.243 61.701 62.100 -0.261 0.000 1.007 177 T CB 0.229 68.766 68.868 -0.551 0.000 1.289 177 T HN 0.545 nan 8.240 nan 0.000 0.508 178 Y N -0.008 120.332 120.300 0.067 0.000 3.689 178 Y HA -0.118 4.433 4.550 0.002 0.000 0.221 178 Y C 0.115 176.071 175.900 0.093 0.000 1.247 178 Y CA -0.574 57.568 58.100 0.070 0.000 1.671 178 Y CB -2.364 36.129 38.460 0.054 0.000 1.521 178 Y HN 0.394 nan 8.280 nan 0.000 0.632 179 I N 0.918 121.591 120.570 0.170 0.000 2.322 179 I HA 0.116 4.287 4.170 0.002 0.000 0.292 179 I C 1.014 177.213 176.117 0.136 0.000 1.060 179 I CA -0.471 60.916 61.300 0.146 0.000 1.309 179 I CB 0.512 38.578 38.000 0.109 0.000 1.415 179 I HN 0.088 nan 8.210 nan 0.000 0.492 180 T N 5.042 119.692 114.554 0.160 0.000 2.888 180 T HA 0.066 4.417 4.350 0.002 0.000 0.301 180 T C 1.095 175.833 174.700 0.064 0.000 1.001 180 T CA 0.151 62.337 62.100 0.144 0.000 1.147 180 T CB 0.346 69.329 68.868 0.191 0.000 0.931 180 T HN 0.726 nan 8.240 nan 0.000 0.541 181 S N 1.578 117.295 115.700 0.029 0.000 3.445 181 S HA -0.191 4.280 4.470 0.002 0.000 0.319 181 S C 1.750 176.324 174.600 -0.044 0.000 1.209 181 S CA 0.714 58.900 58.200 -0.024 0.000 0.934 181 S CB -1.363 61.811 63.200 -0.043 0.000 0.999 181 S HN 1.049 nan 8.310 nan 0.000 0.582 182 G N -0.137 108.656 108.800 -0.012 0.000 2.511 182 G HA2 0.085 4.046 3.960 0.002 0.000 0.217 182 G HA3 0.085 4.046 3.960 0.002 0.000 0.217 182 G C 1.119 175.974 174.900 -0.075 0.000 1.133 182 G CA 0.933 46.018 45.100 -0.025 0.000 0.792 182 G HN 0.557 nan 8.290 nan 0.000 0.539 183 V N 0.388 120.259 119.914 -0.071 0.000 2.407 183 V HA -0.030 4.091 4.120 0.002 0.000 0.245 183 V C 2.737 178.763 176.094 -0.113 0.000 1.041 183 V CA 1.426 63.669 62.300 -0.096 0.000 1.040 183 V CB -0.313 31.468 31.823 -0.070 0.000 0.671 183 V HN 0.278 nan 8.190 nan 0.000 0.455 184 R N 0.389 120.823 120.500 -0.111 0.000 2.210 184 R HA 0.283 4.624 4.340 0.002 0.000 0.203 184 R C 1.125 177.338 176.300 -0.145 0.000 1.010 184 R CA 0.510 56.531 56.100 -0.133 0.000 1.008 184 R CB -0.148 30.060 30.300 -0.154 0.000 0.923 184 R HN 0.443 nan 8.270 nan 0.000 0.469 185 A N 1.774 124.509 122.820 -0.143 0.000 2.540 185 A HA -0.054 4.267 4.320 0.002 0.000 0.239 185 A C 0.396 177.914 177.584 -0.109 0.000 1.061 185 A CA 0.006 51.940 52.037 -0.171 0.000 0.758 185 A CB 0.255 19.146 19.000 -0.182 0.000 0.991 185 A HN 0.164 nan 8.150 nan 0.000 0.502 186 D N -0.069 120.277 120.400 -0.090 0.000 2.224 186 D HA 0.033 4.674 4.640 0.002 0.000 0.205 186 D C -0.011 176.421 176.300 0.221 0.000 0.965 186 D CA 1.881 55.922 54.000 0.069 0.000 0.852 186 D CB 0.004 40.891 40.800 0.146 0.000 0.947 186 D HN 0.745 nan 8.370 nan 0.000 0.494 187 Y N -2.257 118.101 120.300 0.097 0.000 2.571 187 Y HA 0.558 5.109 4.550 0.002 0.000 0.341 187 Y C -1.398 174.541 175.900 0.063 0.000 1.076 187 Y CA -1.378 56.777 58.100 0.092 0.000 1.029 187 Y CB 1.216 39.688 38.460 0.021 0.000 1.308 187 Y HN -0.375 nan 8.280 nan 0.000 0.461 188 V N 3.093 123.105 119.914 0.162 0.000 2.443 188 V HA 0.353 4.474 4.120 0.002 0.000 0.293 188 V C -0.615 175.519 176.094 0.067 0.000 1.021 188 V CA -0.984 61.375 62.300 0.097 0.000 0.848 188 V CB 1.494 33.466 31.823 0.248 0.000 0.998 188 V HN 0.756 nan 8.190 nan 0.000 0.424 189 V N 4.559 124.504 119.914 0.051 0.000 2.415 189 V HA 0.231 4.352 4.120 0.002 0.000 0.267 189 V C 0.627 176.677 176.094 -0.074 0.000 1.042 189 V CA 0.402 62.683 62.300 -0.031 0.000 1.000 189 V CB 0.737 32.542 31.823 -0.030 0.000 1.015 189 V HN 0.947 nan 8.190 nan 0.000 0.478 190 T N 4.893 119.376 114.554 -0.119 0.000 2.779 190 T HA 0.615 4.966 4.350 0.002 0.000 0.280 190 T C 0.213 174.793 174.700 -0.200 0.000 0.987 190 T CA -0.270 61.747 62.100 -0.139 0.000 0.966 190 T CB 1.551 70.304 68.868 -0.192 0.000 0.933 190 T HN 0.820 nan 8.240 nan 0.000 0.442 191 A N 2.733 125.449 122.820 -0.173 0.000 2.354 191 A HA 0.754 5.075 4.320 0.002 0.000 0.281 191 A C 0.215 177.686 177.584 -0.189 0.000 1.174 191 A CA -0.550 51.387 52.037 -0.167 0.000 0.828 191 A CB -0.133 18.801 19.000 -0.109 0.000 1.099 191 A HN 1.069 nan 8.150 nan 0.000 0.516 192 A N 2.825 125.524 122.820 -0.201 0.000 2.515 192 A HA 0.703 5.024 4.320 0.002 0.000 0.298 192 A C -0.085 177.404 177.584 -0.158 0.000 1.059 192 A CA -0.782 51.132 52.037 -0.205 0.000 0.698 192 A CB 0.897 19.735 19.000 -0.271 0.000 1.289 192 A HN 0.927 nan 8.150 nan 0.000 0.404 193 R N 1.492 121.921 120.500 -0.119 0.000 2.291 193 R HA 0.294 4.635 4.340 0.002 0.000 0.333 193 R C 0.703 176.958 176.300 -0.076 0.000 1.082 193 R CA 0.787 56.836 56.100 -0.086 0.000 0.948 193 R CB 0.170 30.433 30.300 -0.061 0.000 1.009 193 R HN 0.830 nan 8.270 nan 0.000 0.460 194 T N 0.240 114.748 114.554 -0.076 0.000 3.037 194 T HA 0.231 4.582 4.350 0.002 0.000 0.252 194 T C 0.972 175.674 174.700 0.002 0.000 1.073 194 T CA 0.250 62.332 62.100 -0.030 0.000 1.091 194 T CB 0.707 69.542 68.868 -0.054 0.000 0.935 194 T HN 0.541 nan 8.240 nan 0.000 0.488 195 G N 0.666 109.453 108.800 -0.021 0.000 3.247 195 G HA2 0.636 4.597 3.960 0.002 0.000 0.163 195 G HA3 0.636 4.597 3.960 0.002 0.000 0.163 195 G C 0.265 175.151 174.900 -0.024 0.000 1.206 195 G CA -0.327 44.763 45.100 -0.016 0.000 0.918 195 G HN 0.465 nan 8.290 nan 0.000 0.625 196 G N -0.052 108.729 108.800 -0.031 0.000 2.621 196 G HA2 0.531 4.492 3.960 0.002 0.000 0.271 196 G HA3 0.531 4.492 3.960 0.002 0.000 0.271 196 G C -2.136 172.737 174.900 -0.046 0.000 1.236 196 G CA -0.681 44.400 45.100 -0.032 0.000 0.958 196 G HN 0.466 nan 8.290 nan 0.000 0.512 197 P HA 0.309 nan 4.420 nan 0.000 0.269 197 P C 0.720 177.955 177.300 -0.108 0.000 1.217 197 P CA 1.179 64.257 63.100 -0.037 0.000 0.783 197 P CB 0.271 31.977 31.700 0.010 0.000 0.898 198 G N 0.320 108.996 108.800 -0.208 0.000 2.782 198 G HA2 -0.048 3.913 3.960 0.002 0.000 0.228 198 G HA3 -0.048 3.913 3.960 0.002 0.000 0.228 198 G C 0.950 175.586 174.900 -0.439 0.000 1.372 198 G CA 0.202 45.030 45.100 -0.454 0.000 0.862 198 G HN 0.566 nan 8.290 nan 0.000 0.547 199 A N -0.790 121.680 122.820 -0.584 0.000 1.940 199 A HA 0.221 4.542 4.320 0.002 0.000 0.219 199 A C 2.811 180.167 177.584 -0.382 0.000 1.176 199 A CA 2.739 54.332 52.037 -0.741 0.000 0.631 199 A CB -0.889 17.252 19.000 -1.431 0.000 0.814 199 A HN 2.404 nan 8.150 nan 0.000 0.446 200 G N -1.278 107.361 108.800 -0.269 0.000 2.776 200 G HA2 0.246 4.207 3.960 0.002 0.000 0.209 200 G HA3 0.246 4.207 3.960 0.002 0.000 0.209 200 G C 0.996 175.840 174.900 -0.093 0.000 1.145 200 G CA 0.885 45.901 45.100 -0.139 0.000 0.791 200 G HN 0.767 nan 8.290 nan 0.000 0.530 201 G N -0.247 108.488 108.800 -0.108 0.000 3.502 201 G HA2 0.393 4.354 3.960 0.002 0.000 0.267 201 G HA3 0.393 4.354 3.960 0.002 0.000 0.267 201 G C -0.183 174.674 174.900 -0.072 0.000 1.090 201 G CA -0.089 44.966 45.100 -0.076 0.000 0.795 201 G HN 0.195 nan 8.290 nan 0.000 0.535 202 V N 0.917 120.792 119.914 -0.065 0.000 2.472 202 V HA 0.627 4.749 4.120 0.002 0.000 0.290 202 V C 0.006 176.058 176.094 -0.069 0.000 1.037 202 V CA -0.327 61.939 62.300 -0.057 0.000 0.908 202 V CB 1.521 33.342 31.823 -0.004 0.000 0.985 202 V HN 0.177 nan 8.190 nan 0.000 0.454 203 S N 3.987 119.614 115.700 -0.120 0.000 2.671 203 S HA 0.764 5.236 4.470 0.002 0.000 0.299 203 S C -0.875 173.612 174.600 -0.190 0.000 1.116 203 S CA -0.668 57.439 58.200 -0.155 0.000 0.912 203 S CB 1.787 64.855 63.200 -0.219 0.000 1.130 203 S HN 0.498 nan 8.310 nan 0.000 0.501 204 L N 2.033 123.138 121.223 -0.195 0.000 2.322 204 L HA 0.650 4.992 4.340 0.002 0.000 0.281 204 L C -1.182 175.555 176.870 -0.222 0.000 1.014 204 L CA -0.408 54.302 54.840 -0.217 0.000 0.815 204 L CB 1.115 43.035 42.059 -0.233 0.000 1.247 204 L HN 0.487 nan 8.230 nan 0.000 0.421 205 I N 3.143 123.574 120.570 -0.231 0.000 2.534 205 I HA 0.297 4.468 4.170 0.002 0.000 0.288 205 I C -0.439 175.566 176.117 -0.186 0.000 1.077 205 I CA -0.832 60.334 61.300 -0.223 0.000 1.051 205 I CB 2.514 40.342 38.000 -0.288 0.000 1.234 205 I HN 0.151 nan 8.210 nan 0.000 0.425 206 V N 6.673 126.475 119.914 -0.187 0.000 2.508 206 V HA 0.235 4.356 4.120 0.002 0.000 0.281 206 V C 0.051 176.053 176.094 -0.153 0.000 1.041 206 V CA -0.365 61.800 62.300 -0.225 0.000 1.016 206 V CB 1.262 32.787 31.823 -0.497 0.000 0.984 206 V HN 0.409 nan 8.190 nan 0.000 0.478 207 V N 4.232 124.075 119.914 -0.118 0.000 2.407 207 V HA 0.369 4.490 4.120 0.002 0.000 0.291 207 V C -0.456 175.659 176.094 0.035 0.000 1.018 207 V CA -0.911 61.306 62.300 -0.138 0.000 0.842 207 V CB 1.730 33.289 31.823 -0.441 0.000 0.996 207 V HN 0.804 nan 8.190 nan 0.000 0.426 208 D N 3.440 123.928 120.400 0.146 0.000 2.350 208 D HA 0.160 4.801 4.640 0.002 0.000 0.249 208 D C 0.258 176.772 176.300 0.355 0.000 1.119 208 D CA -0.126 54.038 54.000 0.273 0.000 0.886 208 D CB 1.090 42.032 40.800 0.238 0.000 1.195 208 D HN 0.474 nan 8.370 nan 0.000 0.437 209 K N 0.545 121.138 120.400 0.322 0.000 2.524 209 K HA 0.156 4.477 4.320 0.002 0.000 0.279 209 K C 1.087 177.770 176.600 0.138 0.000 0.993 209 K CA 0.809 57.211 56.287 0.191 0.000 1.030 209 K CB 0.161 32.694 32.500 0.054 0.000 0.891 209 K HN 0.611 nan 8.250 nan 0.000 0.488 210 G N 2.323 111.168 108.800 0.075 0.000 2.199 210 G HA2 -0.255 3.706 3.960 0.002 0.000 0.254 210 G HA3 -0.255 3.706 3.960 0.002 0.000 0.254 210 G C 0.137 175.097 174.900 0.101 0.000 0.982 210 G CA 0.368 45.500 45.100 0.054 0.000 0.632 210 G HN 0.689 nan 8.290 nan 0.000 0.529 211 T N 3.769 118.432 114.554 0.182 0.000 2.908 211 T HA 0.410 4.761 4.350 0.002 0.000 0.301 211 T C -1.920 172.865 174.700 0.142 0.000 1.019 211 T CA 0.075 62.272 62.100 0.161 0.000 1.152 211 T CB 1.092 70.066 68.868 0.176 0.000 0.966 211 T HN 0.179 nan 8.240 nan 0.000 0.540 212 P HA 0.214 nan 4.420 nan 0.000 0.264 212 P C 1.070 178.426 177.300 0.092 0.000 1.193 212 P CA 0.711 63.854 63.100 0.071 0.000 0.763 212 P CB 0.266 31.994 31.700 0.046 0.000 0.810 213 G N 2.036 110.884 108.800 0.080 0.000 2.195 213 G HA2 -0.257 3.704 3.960 0.002 0.000 0.246 213 G HA3 -0.257 3.704 3.960 0.002 0.000 0.246 213 G C -0.214 174.765 174.900 0.131 0.000 0.984 213 G CA -0.445 44.709 45.100 0.090 0.000 0.633 213 G HN 0.528 nan 8.290 nan 0.000 0.525 214 F N 3.118 123.020 119.950 -0.081 0.000 2.334 214 F HA 0.706 5.234 4.527 0.002 0.000 0.367 214 F C -0.237 175.450 175.800 -0.188 0.000 1.115 214 F CA -1.852 56.024 58.000 -0.206 0.000 1.116 214 F CB 0.772 39.663 39.000 -0.181 0.000 1.230 214 F HN 0.056 nan 8.300 nan 0.000 0.484 215 E N 4.230 124.222 120.200 -0.345 0.000 2.317 215 E HA 0.343 4.694 4.350 0.002 0.000 0.270 215 E C -1.169 175.183 176.600 -0.413 0.000 0.885 215 E CA -0.925 55.255 56.400 -0.367 0.000 0.760 215 E CB 2.717 32.316 29.700 -0.169 0.000 1.227 215 E HN 0.247 nan 8.360 nan 0.000 0.434 216 V N 2.739 122.440 119.914 -0.355 0.000 2.387 216 V HA 0.038 4.159 4.120 0.002 0.000 0.260 216 V C 1.194 177.199 176.094 -0.148 0.000 1.054 216 V CA 0.315 62.467 62.300 -0.247 0.000 0.967 216 V CB 0.528 32.220 31.823 -0.218 0.000 1.036 216 V HN 0.727 nan 8.190 nan 0.000 0.481 217 T N 4.788 119.276 114.554 -0.110 0.000 2.812 217 T HA 0.085 4.437 4.350 0.002 0.000 0.264 217 T C 0.792 175.461 174.700 -0.051 0.000 1.042 217 T CA 1.085 63.144 62.100 -0.068 0.000 1.140 217 T CB 0.037 68.877 68.868 -0.046 0.000 0.870 217 T HN 0.558 nan 8.240 nan 0.000 0.445 218 R N 0.500 120.971 120.500 -0.048 0.000 2.604 218 R HA 0.379 4.720 4.340 0.002 0.000 0.270 218 R C -1.293 174.993 176.300 -0.023 0.000 1.052 218 R CA -0.724 55.359 56.100 -0.028 0.000 0.902 218 R CB 2.128 32.421 30.300 -0.012 0.000 1.233 218 R HN -0.003 nan 8.270 nan 0.000 0.455 219 K N 4.166 124.559 120.400 -0.013 0.000 2.267 219 K HA 0.286 4.607 4.320 0.002 0.000 0.282 219 K C -0.580 176.036 176.600 0.027 0.000 1.078 219 K CA -0.339 55.949 56.287 0.003 0.000 0.903 219 K CB 0.547 33.044 32.500 -0.005 0.000 1.111 219 K HN 0.487 nan 8.250 nan 0.000 0.475 220 L N 3.269 124.523 121.223 0.053 0.000 2.380 220 L HA 0.099 4.440 4.340 0.002 0.000 0.273 220 L C 0.346 177.261 176.870 0.075 0.000 1.138 220 L CA -0.352 54.535 54.840 0.078 0.000 0.832 220 L CB 0.555 42.695 42.059 0.135 0.000 1.124 220 L HN 0.660 nan 8.230 nan 0.000 0.454 221 D N 3.845 124.284 120.400 0.064 0.000 2.280 221 D HA 0.316 4.957 4.640 0.002 0.000 0.243 221 D C -0.723 175.609 176.300 0.053 0.000 1.129 221 D CA -0.227 53.804 54.000 0.051 0.000 0.848 221 D CB 0.842 41.665 40.800 0.038 0.000 1.107 221 D HN 0.343 nan 8.370 nan 0.000 0.471 222 K N 3.474 123.904 120.400 0.050 0.000 2.395 222 K HA 0.251 4.572 4.320 0.002 0.000 0.247 222 K C 0.996 177.607 176.600 0.018 0.000 0.973 222 K CA -0.906 55.402 56.287 0.034 0.000 0.828 222 K CB 2.197 34.731 32.500 0.057 0.000 1.272 222 K HN 0.344 nan 8.250 nan 0.000 0.439 223 M N 0.487 120.080 119.600 -0.012 0.000 2.108 223 M HA -0.092 4.390 4.480 0.002 0.000 0.261 223 M C 0.547 176.845 176.300 -0.003 0.000 1.066 223 M CA 2.017 57.306 55.300 -0.019 0.000 1.107 223 M CB 0.124 32.694 32.600 -0.051 0.000 1.356 223 M HN 0.835 nan 8.290 nan 0.000 0.406 224 G N -3.378 105.428 108.800 0.009 0.000 2.870 224 G HA2 0.357 4.318 3.960 0.002 0.000 0.299 224 G HA3 0.357 4.318 3.960 0.002 0.000 0.299 224 G C -1.612 173.411 174.900 0.206 0.000 1.324 224 G CA -0.499 44.645 45.100 0.073 0.000 0.808 224 G HN 0.454 nan 8.290 nan 0.000 0.535 225 W N 0.432 121.741 121.300 0.016 0.000 6.170 225 W HA -0.174 4.488 4.660 0.002 0.000 0.394 225 W C 1.642 178.183 176.519 0.037 0.000 1.480 225 W CA 0.211 57.580 57.345 0.040 0.000 1.027 225 W CB -1.353 28.134 29.460 0.045 0.000 2.638 225 W HN 0.659 nan 8.180 nan 0.000 1.547 226 R N -0.136 120.484 120.500 0.200 0.000 2.115 226 R HA -0.119 4.222 4.340 0.002 0.000 0.230 226 R C 2.240 178.601 176.300 0.103 0.000 1.111 226 R CA 1.700 57.873 56.100 0.122 0.000 0.976 226 R CB -0.519 29.822 30.300 0.067 0.000 0.870 226 R HN 0.303 nan 8.270 nan 0.000 0.445 227 S N -0.222 115.538 115.700 0.100 0.000 2.515 227 S HA -0.022 4.449 4.470 0.002 0.000 0.231 227 S C 1.018 175.637 174.600 0.031 0.000 0.987 227 S CA -0.020 58.235 58.200 0.092 0.000 0.936 227 S CB 0.163 63.454 63.200 0.153 0.000 0.766 227 S HN 0.062 nan 8.310 nan 0.000 0.528 228 S N 3.441 119.161 115.700 0.033 0.000 2.465 228 S HA 0.196 4.667 4.470 0.002 0.000 0.279 228 S C -0.418 174.217 174.600 0.059 0.000 1.201 228 S CA -0.928 57.275 58.200 0.006 0.000 1.053 228 S CB 0.123 63.313 63.200 -0.016 0.000 0.953 228 S HN 0.513 nan 8.310 nan 0.000 0.488 229 D N 3.960 124.372 120.400 0.020 0.000 2.317 229 D HA 0.152 4.793 4.640 0.002 0.000 0.252 229 D C -0.774 175.560 176.300 0.056 0.000 1.174 229 D CA -0.269 53.746 54.000 0.025 0.000 0.866 229 D CB 0.822 41.610 40.800 -0.019 0.000 1.127 229 D HN 0.332 nan 8.370 nan 0.000 0.467 230 T N 1.163 115.768 114.554 0.084 0.000 2.809 230 T HA 0.600 4.951 4.350 0.002 0.000 0.284 230 T C -0.316 174.434 174.700 0.083 0.000 0.992 230 T CA -0.711 61.461 62.100 0.120 0.000 0.957 230 T CB 1.535 70.514 68.868 0.186 0.000 0.942 230 T HN 0.616 nan 8.240 nan 0.000 0.439 231 A N 2.592 125.448 122.820 0.061 0.000 2.337 231 A HA 0.715 5.036 4.320 0.002 0.000 0.329 231 A C -0.191 177.394 177.584 0.001 0.000 1.146 231 A CA -0.813 51.231 52.037 0.012 0.000 0.800 231 A CB 0.918 19.903 19.000 -0.025 0.000 1.220 231 A HN 0.829 nan 8.150 nan 0.000 0.472 232 E N 2.058 122.240 120.200 -0.029 0.000 2.174 232 E HA 0.557 4.908 4.350 0.002 0.000 0.282 232 E C -1.413 175.159 176.600 -0.047 0.000 0.992 232 E CA -0.314 56.056 56.400 -0.051 0.000 0.803 232 E CB 0.620 30.283 29.700 -0.061 0.000 1.090 232 E HN 0.598 nan 8.360 nan 0.000 0.396 233 L N 3.321 124.539 121.223 -0.008 0.000 2.346 233 L HA 0.459 4.800 4.340 0.002 0.000 0.274 233 L C -0.279 176.614 176.870 0.038 0.000 1.007 233 L CA -0.859 53.964 54.840 -0.028 0.000 0.818 233 L CB 1.985 44.086 42.059 0.070 0.000 1.284 233 L HN 0.560 nan 8.230 nan 0.000 0.424 234 S N 0.633 116.309 115.700 -0.041 0.000 2.532 234 S HA 0.723 5.194 4.470 0.002 0.000 0.301 234 S C -1.274 173.345 174.600 0.033 0.000 1.083 234 S CA -0.705 57.537 58.200 0.071 0.000 1.025 234 S CB 1.422 64.646 63.200 0.040 0.000 1.056 234 S HN 0.361 nan 8.310 nan 0.000 0.494 235 Y N 0.450 120.832 120.300 0.136 0.000 2.332 235 Y HA 0.482 5.033 4.550 0.002 0.000 0.326 235 Y C 0.035 175.979 175.900 0.073 0.000 0.978 235 Y CA -0.724 57.453 58.100 0.128 0.000 1.205 235 Y CB 2.071 40.560 38.460 0.050 0.000 1.131 235 Y HN 0.696 nan 8.280 nan 0.000 0.462 236 T N 3.936 118.602 114.554 0.186 0.000 2.842 236 T HA 0.183 4.534 4.350 0.002 0.000 0.308 236 T C -0.668 174.093 174.700 0.102 0.000 1.041 236 T CA -0.821 61.349 62.100 0.118 0.000 0.964 236 T CB 0.268 69.183 68.868 0.079 0.000 0.972 236 T HN 0.582 nan 8.240 nan 0.000 0.460 237 D N 1.713 122.167 120.400 0.090 0.000 2.704 237 D HA -0.128 4.513 4.640 0.002 0.000 0.232 237 D C -0.033 176.316 176.300 0.081 0.000 1.183 237 D CA 0.539 54.582 54.000 0.071 0.000 0.647 237 D CB -0.873 39.955 40.800 0.046 0.000 1.013 237 D HN 0.311 nan 8.370 nan 0.000 0.415 238 V N 1.064 121.046 119.914 0.113 0.000 2.427 238 V HA 0.105 4.226 4.120 0.002 0.000 0.268 238 V C 1.231 177.387 176.094 0.102 0.000 1.046 238 V CA -0.130 62.241 62.300 0.118 0.000 0.970 238 V CB 1.249 33.169 31.823 0.162 0.000 1.001 238 V HN 0.077 nan 8.190 nan 0.000 0.476 239 R N 3.858 124.412 120.500 0.090 0.000 2.202 239 R HA 0.612 4.953 4.340 0.002 0.000 0.334 239 R C -1.247 175.165 176.300 0.186 0.000 1.036 239 R CA -0.228 55.934 56.100 0.104 0.000 0.878 239 R CB 1.228 31.530 30.300 0.004 0.000 1.067 239 R HN 0.591 nan 8.270 nan 0.000 0.457 240 V N 6.509 126.574 119.914 0.250 0.000 2.656 240 V HA 0.389 4.510 4.120 0.002 0.000 0.307 240 V C -2.178 174.029 176.094 0.187 0.000 1.051 240 V CA -2.265 60.167 62.300 0.219 0.000 0.893 240 V CB 1.980 33.875 31.823 0.119 0.000 0.999 240 V HN 0.749 nan 8.190 nan 0.000 0.426 241 P HA 0.049 nan 4.420 nan 0.000 0.269 241 P C 1.116 178.352 177.300 -0.106 0.000 1.209 241 P CA 0.149 63.037 63.100 -0.354 0.000 0.776 241 P CB 0.894 32.441 31.700 -0.255 0.000 0.876 242 V N 0.198 120.008 119.914 -0.174 0.000 2.720 242 V HA -0.192 3.929 4.120 0.002 0.000 0.256 242 V C 2.120 178.248 176.094 0.056 0.000 1.082 242 V CA 1.848 64.151 62.300 0.005 0.000 1.101 242 V CB -2.105 29.616 31.823 -0.169 0.000 0.693 242 V HN 0.518 nan 8.190 nan 0.000 0.479 243 A N 0.853 123.661 122.820 -0.020 0.000 2.178 243 A HA -0.116 4.205 4.320 0.002 0.000 0.218 243 A C 1.782 179.383 177.584 0.028 0.000 1.157 243 A CA 1.785 53.823 52.037 0.001 0.000 0.689 243 A CB -0.860 18.128 19.000 -0.019 0.000 0.787 243 A HN 0.619 nan 8.150 nan 0.000 0.465 244 N N -0.770 117.953 118.700 0.037 0.000 2.398 244 N HA 0.112 4.853 4.740 0.002 0.000 0.188 244 N C 0.091 175.582 175.510 -0.032 0.000 1.122 244 N CA -0.124 52.934 53.050 0.013 0.000 0.866 244 N CB -0.249 38.243 38.487 0.008 0.000 0.970 244 N HN 0.459 nan 8.380 nan 0.000 0.462 245 L N 1.266 122.493 121.223 0.008 0.000 2.455 245 L HA 0.122 4.463 4.340 0.002 0.000 0.272 245 L C -0.437 176.405 176.870 -0.046 0.000 1.174 245 L CA -0.007 54.807 54.840 -0.044 0.000 0.869 245 L CB 0.604 42.690 42.059 0.044 0.000 1.130 245 L HN -0.185 nan 8.230 nan 0.000 0.474 246 V N 7.207 127.074 119.914 -0.080 0.000 2.364 246 V HA 0.696 4.817 4.120 0.002 0.000 0.272 246 V C 0.979 177.051 176.094 -0.037 0.000 1.036 246 V CA 0.262 62.530 62.300 -0.054 0.000 0.880 246 V CB -0.147 31.636 31.823 -0.068 0.000 0.991 246 V HN 1.220 nan 8.190 nan 0.000 0.460 247 G N 5.423 114.215 108.800 -0.013 0.000 2.569 247 G HA2 -0.213 3.748 3.960 0.002 0.000 0.259 247 G HA3 -0.213 3.748 3.960 0.002 0.000 0.259 247 G C 0.089 174.985 174.900 -0.007 0.000 1.263 247 G CA -0.118 44.979 45.100 -0.006 0.000 0.928 247 G HN 0.829 nan 8.290 nan 0.000 0.572 248 S N 0.368 116.066 115.700 -0.005 0.000 2.586 248 S HA 0.450 4.922 4.470 0.002 0.000 0.274 248 S C 0.488 175.084 174.600 -0.007 0.000 1.281 248 S CA -0.035 58.166 58.200 0.001 0.000 1.035 248 S CB 1.549 64.751 63.200 0.003 0.000 0.962 248 S HN 0.751 nan 8.310 nan 0.000 0.512 249 E N 1.657 121.861 120.200 0.008 0.000 2.481 249 E HA -0.078 4.273 4.350 0.002 0.000 0.263 249 E C -0.080 176.514 176.600 -0.011 0.000 0.992 249 E CA 0.190 56.591 56.400 0.002 0.000 0.938 249 E CB 0.124 29.857 29.700 0.055 0.000 0.933 249 E HN 0.599 nan 8.360 nan 0.000 0.453 250 N N 1.826 120.507 118.700 -0.032 0.000 2.782 250 N HA -0.181 4.560 4.740 0.002 0.000 0.251 250 N C 0.152 175.653 175.510 -0.014 0.000 1.101 250 N CA 1.487 54.520 53.050 -0.028 0.000 0.764 250 N CB -1.802 36.674 38.487 -0.019 0.000 1.122 250 N HN 0.652 nan 8.380 nan 0.000 0.561 251 T N -4.813 109.733 114.554 -0.013 0.000 3.129 251 T HA 0.378 4.729 4.350 0.002 0.000 0.267 251 T C 1.707 176.409 174.700 0.004 0.000 1.018 251 T CA 0.473 62.576 62.100 0.004 0.000 0.903 251 T CB 0.576 69.445 68.868 0.001 0.000 1.067 251 T HN 0.214 nan 8.240 nan 0.000 0.549 252 G N 1.135 109.927 108.800 -0.012 0.000 2.418 252 G HA2 -0.129 3.832 3.960 0.002 0.000 0.217 252 G HA3 -0.129 3.832 3.960 0.002 0.000 0.217 252 G C 1.020 175.912 174.900 -0.012 0.000 1.158 252 G CA 0.510 45.586 45.100 -0.041 0.000 0.771 252 G HN 0.473 nan 8.290 nan 0.000 0.545 253 F N 2.276 122.165 119.950 -0.102 0.000 2.134 253 F HA 0.058 4.586 4.527 0.002 0.000 0.299 253 F C 2.823 178.565 175.800 -0.096 0.000 1.097 253 F CA 1.293 59.233 58.000 -0.101 0.000 1.264 253 F CB -0.187 38.765 39.000 -0.080 0.000 1.001 253 F HN 0.230 nan 8.300 nan 0.000 0.479 254 A N -0.147 122.717 122.820 0.074 0.000 1.877 254 A HA -0.233 4.088 4.320 0.002 0.000 0.216 254 A C 2.131 179.670 177.584 -0.075 0.000 1.186 254 A CA 1.784 53.820 52.037 -0.002 0.000 0.620 254 A CB -0.914 18.110 19.000 0.039 0.000 0.822 254 A HN 0.553 nan 8.150 nan 0.000 0.443 255 Q N -0.564 119.208 119.800 -0.046 0.000 2.096 255 Q HA -0.159 4.182 4.340 0.002 0.000 0.204 255 Q C 2.010 177.999 176.000 -0.019 0.000 0.982 255 Q CA 1.643 57.444 55.803 -0.004 0.000 0.850 255 Q CB -0.394 28.365 28.738 0.034 0.000 0.901 255 Q HN 0.745 nan 8.270 nan 0.000 0.422 256 I N 0.301 120.756 120.570 -0.192 0.000 2.454 256 I HA -0.254 3.917 4.170 0.002 0.000 0.254 256 I C 2.117 177.841 176.117 -0.656 0.000 1.156 256 I CA 0.909 61.947 61.300 -0.436 0.000 1.433 256 I CB -0.186 37.445 38.000 -0.616 0.000 1.082 256 I HN 0.157 nan 8.210 nan 0.000 0.432 257 A N 0.166 122.717 122.820 -0.448 0.000 2.095 257 A HA 0.275 4.596 4.320 0.002 0.000 0.212 257 A C 2.389 179.891 177.584 -0.137 0.000 1.162 257 A CA 0.757 52.615 52.037 -0.298 0.000 0.753 257 A CB -0.344 18.507 19.000 -0.250 0.000 0.840 257 A HN 0.328 nan 8.150 nan 0.000 0.468 258 A N -0.654 122.101 122.820 -0.108 0.000 2.225 258 A HA 0.329 4.650 4.320 0.002 0.000 0.215 258 A C 1.850 179.387 177.584 -0.079 0.000 1.164 258 A CA 1.709 53.705 52.037 -0.068 0.000 0.710 258 A CB -0.379 18.592 19.000 -0.048 0.000 0.780 258 A HN 1.035 nan 8.150 nan 0.000 0.473 259 A N -2.504 120.248 122.820 -0.113 0.000 2.242 259 A HA 0.439 4.761 4.320 0.002 0.000 0.205 259 A C 1.220 178.836 177.584 0.053 0.000 1.353 259 A CA -0.027 51.951 52.037 -0.099 0.000 1.005 259 A CB -0.163 18.656 19.000 -0.301 0.000 1.127 259 A HN 0.251 nan 8.150 nan 0.000 0.498 260 F N 0.774 120.719 119.950 -0.007 0.000 2.307 260 F HA -0.147 4.381 4.527 0.002 0.000 0.301 260 F C 2.302 178.105 175.800 0.004 0.000 1.076 260 F CA 0.837 58.839 58.000 0.004 0.000 1.383 260 F CB -0.807 38.181 39.000 -0.020 0.000 1.055 260 F HN 0.066 nan 8.300 nan 0.000 0.526 261 V N 0.026 120.039 119.914 0.165 0.000 2.233 261 V HA -0.334 3.787 4.120 0.002 0.000 0.247 261 V C 2.668 178.810 176.094 0.079 0.000 1.050 261 V CA 1.938 64.293 62.300 0.091 0.000 1.010 261 V CB -1.449 30.401 31.823 0.044 0.000 0.637 261 V HN 0.333 nan 8.190 nan 0.000 0.444 262 A N -0.494 122.368 122.820 0.071 0.000 1.908 262 A HA -0.318 4.003 4.320 0.002 0.000 0.218 262 A C 2.282 179.926 177.584 0.100 0.000 1.181 262 A CA 2.244 54.322 52.037 0.067 0.000 0.627 262 A CB -0.621 18.410 19.000 0.051 0.000 0.818 262 A HN 0.673 nan 8.150 nan 0.000 0.445 263 E N -0.441 119.844 120.200 0.141 0.000 2.085 263 E HA -0.231 4.120 4.350 0.002 0.000 0.194 263 E C 2.245 178.910 176.600 0.109 0.000 0.994 263 E CA 1.365 57.860 56.400 0.159 0.000 0.801 263 E CB -0.081 29.748 29.700 0.215 0.000 0.743 263 E HN 0.627 nan 8.360 nan 0.000 0.453 264 R N -0.286 120.263 120.500 0.081 0.000 2.093 264 R HA -0.029 4.312 4.340 0.002 0.000 0.224 264 R C 2.456 178.787 176.300 0.052 0.000 1.101 264 R CA 0.945 57.070 56.100 0.043 0.000 0.979 264 R CB -0.055 30.258 30.300 0.022 0.000 0.877 264 R HN 0.088 nan 8.270 nan 0.000 0.441 265 V N 0.399 120.349 119.914 0.060 0.000 2.392 265 V HA -0.192 3.929 4.120 0.002 0.000 0.249 265 V C 2.320 178.429 176.094 0.025 0.000 1.059 265 V CA 2.179 64.514 62.300 0.058 0.000 1.051 265 V CB -0.830 31.028 31.823 0.059 0.000 0.658 265 V HN 0.555 nan 8.190 nan 0.000 0.455 266 G N -0.364 108.456 108.800 0.033 0.000 2.418 266 G HA2 -0.195 3.767 3.960 0.002 0.000 0.217 266 G HA3 -0.195 3.767 3.960 0.002 0.000 0.217 266 G C 1.570 176.445 174.900 -0.042 0.000 1.158 266 G CA 0.862 45.965 45.100 0.004 0.000 0.771 266 G HN 0.479 nan 8.290 nan 0.000 0.545 267 L N 0.697 121.935 121.223 0.025 0.000 2.093 267 L HA 0.019 4.361 4.340 0.002 0.000 0.208 267 L C 3.382 180.219 176.870 -0.055 0.000 1.085 267 L CA 0.833 55.685 54.840 0.021 0.000 0.755 267 L CB -0.362 41.730 42.059 0.054 0.000 0.904 267 L HN 0.287 nan 8.230 nan 0.000 0.435 268 A N -0.114 122.688 122.820 -0.030 0.000 1.908 268 A HA -0.216 4.105 4.320 0.002 0.000 0.218 268 A C 2.384 179.870 177.584 -0.164 0.000 1.181 268 A CA 2.433 54.470 52.037 0.000 0.000 0.627 268 A CB -0.967 18.098 19.000 0.108 0.000 0.818 268 A HN 0.396 nan 8.150 nan 0.000 0.445 269 T N 0.237 114.587 114.554 -0.340 0.000 2.746 269 T HA -0.184 4.167 4.350 0.002 0.000 0.267 269 T C 2.005 176.140 174.700 -0.941 0.000 1.039 269 T CA 1.650 63.218 62.100 -0.887 0.000 1.142 269 T CB -0.323 68.194 68.868 -0.585 0.000 0.866 269 T HN 0.624 nan 8.240 nan 0.000 0.444 270 Q N 0.591 119.982 119.800 -0.681 0.000 2.170 270 Q HA -0.045 4.296 4.340 0.002 0.000 0.203 270 Q C 2.716 178.429 176.000 -0.478 0.000 0.976 270 Q CA 1.359 56.678 55.803 -0.806 0.000 0.858 270 Q CB -0.325 28.174 28.738 -0.399 0.000 0.907 270 Q HN 0.588 nan 8.270 nan 0.000 0.433 271 A N 1.050 123.701 122.820 -0.283 0.000 1.854 271 A HA -0.193 4.129 4.320 0.002 0.000 0.214 271 A C 1.989 179.543 177.584 -0.051 0.000 1.192 271 A CA 1.482 53.454 52.037 -0.109 0.000 0.611 271 A CB -0.912 18.072 19.000 -0.026 0.000 0.832 271 A HN 0.578 nan 8.150 nan 0.000 0.442 272 Y N -1.245 119.024 120.300 -0.050 0.000 2.314 272 Y HA 0.306 4.858 4.550 0.002 0.000 0.293 272 Y C 2.260 178.188 175.900 0.048 0.000 1.129 272 Y CA 0.464 58.564 58.100 0.000 0.000 1.201 272 Y CB -0.934 37.524 38.460 -0.004 0.000 0.999 272 Y HN 0.194 nan 8.280 nan 0.000 0.541 273 A N 1.250 123.923 122.820 -0.245 0.000 1.975 273 A HA 0.154 4.476 4.320 0.002 0.000 0.215 273 A C 2.438 180.106 177.584 0.140 0.000 1.170 273 A CA 0.998 53.048 52.037 0.021 0.000 0.656 273 A CB -1.451 17.295 19.000 -0.423 0.000 0.821 273 A HN 0.574 nan 8.150 nan 0.000 0.449 274 G N -0.076 108.715 108.800 -0.014 0.000 2.418 274 G HA2 -0.021 3.940 3.960 0.002 0.000 0.217 274 G HA3 -0.021 3.940 3.960 0.002 0.000 0.217 274 G C 1.718 176.700 174.900 0.137 0.000 1.158 274 G CA 1.404 46.571 45.100 0.112 0.000 0.771 274 G HN 0.734 nan 8.290 nan 0.000 0.545 275 A N 0.288 123.186 122.820 0.129 0.000 1.902 275 A HA -0.104 4.217 4.320 0.002 0.000 0.217 275 A C 2.310 179.992 177.584 0.163 0.000 1.181 275 A CA 2.270 54.399 52.037 0.153 0.000 0.623 275 A CB -0.497 18.603 19.000 0.166 0.000 0.818 275 A HN 0.422 nan 8.150 nan 0.000 0.443 276 Q N -0.142 119.772 119.800 0.191 0.000 2.096 276 Q HA -0.226 4.115 4.340 0.002 0.000 0.204 276 Q C 2.145 178.209 176.000 0.107 0.000 0.982 276 Q CA 2.287 58.166 55.803 0.126 0.000 0.850 276 Q CB -0.284 28.512 28.738 0.097 0.000 0.901 276 Q HN 0.525 nan 8.270 nan 0.000 0.422 277 R N -0.491 120.114 120.500 0.174 0.000 2.081 277 R HA -0.072 4.269 4.340 0.002 0.000 0.235 277 R C 2.200 178.578 176.300 0.129 0.000 1.131 277 R CA 1.984 58.177 56.100 0.154 0.000 0.960 277 R CB -1.168 29.244 30.300 0.186 0.000 0.856 277 R HN 0.469 nan 8.270 nan 0.000 0.436 278 C N 0.206 119.584 119.300 0.131 0.000 2.413 278 C HA -0.068 4.393 4.460 0.002 0.000 0.276 278 C C 2.550 177.633 174.990 0.156 0.000 1.248 278 C CA 0.766 59.861 59.018 0.130 0.000 1.742 278 C CB -1.259 26.555 27.740 0.123 0.000 2.017 278 C HN 0.601 nan 8.230 nan 0.000 0.481 279 L N 1.576 122.882 121.223 0.138 0.000 2.012 279 L HA -0.136 4.205 4.340 0.002 0.000 0.210 279 L C 2.044 178.985 176.870 0.119 0.000 1.073 279 L CA 2.162 57.079 54.840 0.128 0.000 0.748 279 L CB -1.018 41.103 42.059 0.103 0.000 0.891 279 L HN 0.275 nan 8.230 nan 0.000 0.431 280 D N -0.331 120.127 120.400 0.096 0.000 2.104 280 D HA -0.214 4.428 4.640 0.002 0.000 0.194 280 D C 2.340 178.721 176.300 0.136 0.000 0.994 280 D CA 1.834 55.886 54.000 0.087 0.000 0.830 280 D CB -0.341 40.495 40.800 0.060 0.000 0.959 280 D HN 0.389 nan 8.370 nan 0.000 0.452 281 L N 0.581 121.912 121.223 0.180 0.000 2.042 281 L HA -0.172 4.169 4.340 0.002 0.000 0.210 281 L C 2.497 179.594 176.870 0.379 0.000 1.076 281 L CA 1.313 56.323 54.840 0.284 0.000 0.749 281 L CB -0.662 41.558 42.059 0.268 0.000 0.893 281 L HN 0.038 nan 8.230 nan 0.000 0.432 282 T N -1.027 113.725 114.554 0.330 0.000 2.857 282 T HA -0.090 4.261 4.350 0.002 0.000 0.266 282 T C 2.028 176.804 174.700 0.127 0.000 1.048 282 T CA 0.936 63.174 62.100 0.230 0.000 1.139 282 T CB -0.118 68.885 68.868 0.226 0.000 0.874 282 T HN 0.036 nan 8.240 nan 0.000 0.455 283 V N 1.683 121.668 119.914 0.118 0.000 2.287 283 V HA -0.212 3.909 4.120 0.002 0.000 0.248 283 V C 2.573 178.704 176.094 0.061 0.000 1.053 283 V CA 1.963 64.308 62.300 0.075 0.000 1.027 283 V CB -0.571 31.290 31.823 0.063 0.000 0.646 283 V HN 0.559 nan 8.190 nan 0.000 0.447 284 E N -0.585 119.670 120.200 0.092 0.000 2.031 284 E HA -0.287 4.064 4.350 0.002 0.000 0.193 284 E C 2.179 178.819 176.600 0.068 0.000 0.994 284 E CA 1.880 58.330 56.400 0.084 0.000 0.800 284 E CB -0.305 29.469 29.700 0.124 0.000 0.752 284 E HN 0.746 nan 8.360 nan 0.000 0.447 285 W N 0.993 122.201 121.300 -0.153 0.000 2.318 285 W HA -0.268 4.393 4.660 0.002 0.000 0.313 285 W C 1.913 178.288 176.519 -0.240 0.000 1.221 285 W CA 1.587 58.739 57.345 -0.322 0.000 1.266 285 W CB -0.628 28.261 29.460 -0.951 0.000 1.150 285 W HN 0.240 nan 8.180 nan 0.000 0.496 286 C N 0.524 119.763 119.300 -0.102 0.000 2.446 286 C HA -0.020 4.441 4.460 0.002 0.000 0.279 286 C C 2.596 177.487 174.990 -0.165 0.000 1.366 286 C CA 0.647 59.571 59.018 -0.158 0.000 1.763 286 C CB -1.212 26.520 27.740 -0.015 0.000 1.929 286 C HN 0.303 nan 8.230 nan 0.000 0.509 287 R N 0.812 121.242 120.500 -0.117 0.000 2.193 287 R HA -0.014 4.327 4.340 0.002 0.000 0.213 287 R C 1.065 177.280 176.300 -0.141 0.000 1.055 287 R CA 1.036 57.077 56.100 -0.098 0.000 0.995 287 R CB -0.186 30.084 30.300 -0.051 0.000 0.893 287 R HN 0.654 nan 8.270 nan 0.000 0.459 288 N N -0.434 118.136 118.700 -0.217 0.000 2.184 288 N HA 0.021 4.762 4.740 0.002 0.000 0.206 288 N C -0.194 175.094 175.510 -0.371 0.000 1.151 288 N CA -0.192 52.716 53.050 -0.237 0.000 0.878 288 N CB 0.680 39.063 38.487 -0.173 0.000 1.014 288 N HN -0.164 nan 8.380 nan 0.000 0.512 289 R N 1.506 121.689 120.500 -0.529 0.000 2.295 289 R HA 0.243 4.584 4.340 0.002 0.000 0.324 289 R C -1.683 174.403 176.300 -0.356 0.000 0.968 289 R CA -0.445 55.274 56.100 -0.634 0.000 0.837 289 R CB 0.305 29.867 30.300 -1.231 0.000 1.133 289 R HN -0.064 nan 8.270 nan 0.000 0.450 290 D N 2.723 122.972 120.400 -0.252 0.000 2.168 290 D HA 0.347 4.988 4.640 0.002 0.000 0.246 290 D C -0.465 175.760 176.300 -0.124 0.000 1.050 290 D CA -0.068 53.842 54.000 -0.150 0.000 0.857 290 D CB 2.038 42.767 40.800 -0.118 0.000 1.169 290 D HN 0.671 nan 8.370 nan 0.000 0.453 291 T N -1.862 112.659 114.554 -0.056 0.000 2.933 291 T HA 0.432 4.783 4.350 0.002 0.000 0.305 291 T C 0.040 174.794 174.700 0.090 0.000 1.092 291 T CA -0.749 61.316 62.100 -0.058 0.000 1.008 291 T CB 0.731 69.628 68.868 0.048 0.000 1.102 291 T HN 0.290 nan 8.240 nan 0.000 0.469 292 F N 1.214 121.146 119.950 -0.029 0.000 3.100 292 F HA -0.089 4.439 4.527 0.002 0.000 0.283 292 F C 1.674 177.459 175.800 -0.026 0.000 0.900 292 F CA 1.573 59.559 58.000 -0.023 0.000 1.010 292 F CB -1.856 37.134 39.000 -0.018 0.000 1.029 292 F HN 1.591 nan 8.300 nan 0.000 0.637 293 G N -0.568 108.269 108.800 0.061 0.000 2.176 293 G HA2 -0.251 3.710 3.960 0.002 0.000 0.232 293 G HA3 -0.251 3.710 3.960 0.002 0.000 0.232 293 G C 0.166 175.075 174.900 0.015 0.000 0.986 293 G CA -0.059 45.059 45.100 0.030 0.000 0.643 293 G HN 0.762 nan 8.290 nan 0.000 0.522 294 R N -0.911 119.600 120.500 0.018 0.000 2.734 294 R HA 0.581 4.922 4.340 0.002 0.000 0.271 294 R C -3.403 172.881 176.300 -0.027 0.000 1.021 294 R CA -2.178 53.919 56.100 -0.006 0.000 0.893 294 R CB 0.795 31.096 30.300 0.003 0.000 1.244 294 R HN 0.031 nan 8.270 nan 0.000 0.464 295 P HA 0.040 nan 4.420 nan 0.000 0.267 295 P C 0.689 177.951 177.300 -0.063 0.000 1.200 295 P CA -0.129 62.922 63.100 -0.082 0.000 0.772 295 P CB 0.561 32.212 31.700 -0.080 0.000 0.855 296 L N 2.455 123.623 121.223 -0.093 0.000 2.081 296 L HA -0.184 4.157 4.340 0.002 0.000 0.212 296 L C 2.212 179.066 176.870 -0.026 0.000 1.080 296 L CA 1.464 56.275 54.840 -0.048 0.000 0.754 296 L CB -0.461 41.557 42.059 -0.068 0.000 0.893 296 L HN 0.449 nan 8.230 nan 0.000 0.433 297 I N -0.404 120.141 120.570 -0.041 0.000 3.083 297 I HA -0.226 3.945 4.170 0.002 0.000 0.273 297 I C 2.331 178.441 176.117 -0.011 0.000 1.297 297 I CA 0.973 62.262 61.300 -0.019 0.000 1.452 297 I CB 0.093 38.079 38.000 -0.023 0.000 1.078 297 I HN 0.316 nan 8.210 nan 0.000 0.484 298 S N 0.044 115.735 115.700 -0.015 0.000 2.562 298 S HA 0.122 4.593 4.470 0.002 0.000 0.221 298 S C 0.905 175.503 174.600 -0.003 0.000 0.975 298 S CA -0.307 57.887 58.200 -0.009 0.000 0.918 298 S CB -0.095 63.097 63.200 -0.012 0.000 0.772 298 S HN 0.187 nan 8.310 nan 0.000 0.531 299 R N 2.131 122.632 120.500 0.001 0.000 2.308 299 R HA 0.232 4.573 4.340 0.002 0.000 0.305 299 R C 1.350 177.654 176.300 0.007 0.000 1.053 299 R CA -0.169 55.932 56.100 0.003 0.000 0.957 299 R CB 0.749 31.054 30.300 0.008 0.000 1.022 299 R HN 0.565 nan 8.270 nan 0.000 0.461 300 Q N 3.074 122.876 119.800 0.004 0.000 2.096 300 Q HA -0.252 4.089 4.340 0.002 0.000 0.208 300 Q C 1.424 177.435 176.000 0.018 0.000 0.993 300 Q CA 2.573 58.381 55.803 0.008 0.000 0.862 300 Q CB -0.016 28.723 28.738 0.003 0.000 0.915 300 Q HN 0.739 nan 8.270 nan 0.000 0.416 301 A N -0.104 122.726 122.820 0.016 0.000 1.933 301 A HA -0.112 4.209 4.320 0.002 0.000 0.218 301 A C 2.229 179.838 177.584 0.041 0.000 1.175 301 A CA 1.497 53.550 52.037 0.028 0.000 0.628 301 A CB -0.648 18.363 19.000 0.019 0.000 0.814 301 A HN 0.326 nan 8.150 nan 0.000 0.444 302 V N -0.066 119.869 119.914 0.036 0.000 2.295 302 V HA -0.331 3.790 4.120 0.002 0.000 0.246 302 V C 2.627 178.752 176.094 0.052 0.000 1.049 302 V CA 2.274 64.601 62.300 0.045 0.000 1.024 302 V CB -1.028 30.817 31.823 0.037 0.000 0.648 302 V HN 0.645 nan 8.190 nan 0.000 0.447 303 Q N 0.057 119.880 119.800 0.039 0.000 2.096 303 Q HA -0.236 4.106 4.340 0.002 0.000 0.204 303 Q C 2.149 178.180 176.000 0.052 0.000 0.982 303 Q CA 1.882 57.708 55.803 0.039 0.000 0.850 303 Q CB -0.275 28.478 28.738 0.025 0.000 0.901 303 Q HN 0.606 nan 8.270 nan 0.000 0.422 304 N N -0.599 118.134 118.700 0.056 0.000 2.300 304 N HA -0.063 4.678 4.740 0.002 0.000 0.179 304 N C 1.607 177.186 175.510 0.114 0.000 1.016 304 N CA 1.221 54.311 53.050 0.067 0.000 0.876 304 N CB -0.274 38.246 38.487 0.055 0.000 0.979 304 N HN 0.142 nan 8.380 nan 0.000 0.432 305 T N 1.498 116.131 114.554 0.132 0.000 2.708 305 T HA 0.009 4.360 4.350 0.002 0.000 0.266 305 T C 2.039 176.870 174.700 0.219 0.000 1.037 305 T CA 0.696 62.920 62.100 0.207 0.000 1.146 305 T CB -0.246 68.698 68.868 0.126 0.000 0.865 305 T HN 0.124 nan 8.240 nan 0.000 0.435 306 L N 0.821 122.128 121.223 0.140 0.000 2.042 306 L HA -0.115 4.226 4.340 0.002 0.000 0.210 306 L C 3.043 179.983 176.870 0.117 0.000 1.076 306 L CA 1.335 56.252 54.840 0.127 0.000 0.749 306 L CB -0.696 41.415 42.059 0.087 0.000 0.893 306 L HN 0.236 nan 8.230 nan 0.000 0.432 307 A N 0.309 123.183 122.820 0.089 0.000 1.933 307 A HA -0.106 4.216 4.320 0.002 0.000 0.218 307 A C 2.424 180.036 177.584 0.047 0.000 1.175 307 A CA 1.628 53.698 52.037 0.055 0.000 0.628 307 A CB -1.246 17.774 19.000 0.034 0.000 0.814 307 A HN 0.444 nan 8.150 nan 0.000 0.444 308 G N -0.582 108.265 108.800 0.079 0.000 2.442 308 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 308 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 308 G C 1.632 176.527 174.900 -0.007 0.000 1.141 308 G CA 1.223 46.319 45.100 -0.007 0.000 0.763 308 G HN 0.476 nan 8.290 nan 0.000 0.554 309 M N 0.727 120.484 119.600 0.261 0.000 2.086 309 M HA -0.005 4.476 4.480 0.002 0.000 0.261 309 M C 3.099 179.470 176.300 0.118 0.000 1.067 309 M CA 1.469 56.947 55.300 0.297 0.000 1.116 309 M CB -0.290 32.490 32.600 0.300 0.000 1.348 309 M HN 0.304 nan 8.290 nan 0.000 0.407 310 A N 0.319 123.185 122.820 0.077 0.000 1.908 310 A HA -0.223 4.098 4.320 0.002 0.000 0.218 310 A C 2.149 179.726 177.584 -0.011 0.000 1.181 310 A CA 2.037 54.092 52.037 0.030 0.000 0.627 310 A CB -0.814 18.200 19.000 0.023 0.000 0.818 310 A HN 0.483 nan 8.150 nan 0.000 0.445 311 R N -0.478 120.000 120.500 -0.037 0.000 2.080 311 R HA -0.156 4.186 4.340 0.002 0.000 0.236 311 R C 2.427 178.670 176.300 -0.095 0.000 1.137 311 R CA 1.829 57.883 56.100 -0.077 0.000 0.943 311 R CB -0.291 29.944 30.300 -0.108 0.000 0.846 311 R HN 0.523 nan 8.270 nan 0.000 0.431 312 R N 0.053 120.481 120.500 -0.119 0.000 2.081 312 R HA -0.099 4.243 4.340 0.002 0.000 0.235 312 R C 2.384 178.655 176.300 -0.049 0.000 1.131 312 R CA 1.795 57.823 56.100 -0.120 0.000 0.960 312 R CB -0.393 29.807 30.300 -0.166 0.000 0.856 312 R HN 0.318 nan 8.270 nan 0.000 0.436 313 I N 0.524 121.093 120.570 -0.002 0.000 2.142 313 I HA -0.284 3.887 4.170 0.002 0.000 0.240 313 I C 2.006 178.084 176.117 -0.065 0.000 1.078 313 I CA 1.547 62.861 61.300 0.022 0.000 1.343 313 I CB -0.292 37.747 38.000 0.065 0.000 1.046 313 I HN 0.117 nan 8.210 nan 0.000 0.405 314 D N 0.234 120.590 120.400 -0.074 0.000 2.144 314 D HA -0.135 4.507 4.640 0.002 0.000 0.200 314 D C 2.186 178.400 176.300 -0.143 0.000 0.978 314 D CA 0.945 54.878 54.000 -0.112 0.000 0.833 314 D CB 0.153 40.905 40.800 -0.079 0.000 0.961 314 D HN 0.042 nan 8.370 nan 0.000 0.470 315 V N 0.566 120.411 119.914 -0.114 0.000 2.295 315 V HA -0.209 3.913 4.120 0.002 0.000 0.246 315 V C 2.481 178.514 176.094 -0.102 0.000 1.049 315 V CA 1.771 64.010 62.300 -0.102 0.000 1.024 315 V CB -0.830 30.931 31.823 -0.103 0.000 0.648 315 V HN 0.289 nan 8.190 nan 0.000 0.447 316 A N 0.051 122.800 122.820 -0.119 0.000 1.902 316 A HA -0.252 4.070 4.320 0.002 0.000 0.217 316 A C 2.388 179.778 177.584 -0.324 0.000 1.181 316 A CA 2.088 54.065 52.037 -0.102 0.000 0.623 316 A CB -0.539 18.456 19.000 -0.008 0.000 0.818 316 A HN 0.514 nan 8.150 nan 0.000 0.443 317 R N -0.448 119.659 120.500 -0.655 0.000 2.070 317 R HA -0.088 4.254 4.340 0.002 0.000 0.233 317 R C 1.928 177.854 176.300 -0.623 0.000 1.137 317 R CA 1.837 57.216 56.100 -1.202 0.000 0.945 317 R CB -0.527 29.183 30.300 -0.982 0.000 0.845 317 R HN 0.238 nan 8.270 nan 0.000 0.430 318 V N 0.379 120.080 119.914 -0.354 0.000 2.332 318 V HA -0.272 3.849 4.120 0.002 0.000 0.248 318 V C 2.017 178.043 176.094 -0.114 0.000 1.055 318 V CA 1.998 64.167 62.300 -0.217 0.000 1.038 318 V CB -0.674 31.074 31.823 -0.126 0.000 0.651 318 V HN 0.423 nan 8.190 nan 0.000 0.450 319 Y N 1.146 121.354 120.300 -0.153 0.000 2.200 319 Y HA -0.225 4.326 4.550 0.002 0.000 0.290 319 Y C 2.680 178.598 175.900 0.029 0.000 1.137 319 Y CA 2.197 60.271 58.100 -0.043 0.000 1.163 319 Y CB -0.416 38.020 38.460 -0.041 0.000 0.988 319 Y HN 0.237 nan 8.280 nan 0.000 0.518 320 T N 0.396 114.979 114.554 0.049 0.000 2.708 320 T HA -0.171 4.180 4.350 0.002 0.000 0.266 320 T C 1.891 176.569 174.700 -0.036 0.000 1.037 320 T CA 1.730 63.866 62.100 0.059 0.000 1.146 320 T CB -0.223 68.753 68.868 0.180 0.000 0.865 320 T HN 0.304 nan 8.240 nan 0.000 0.435 321 R N -0.081 120.312 120.500 -0.179 0.000 2.105 321 R HA -0.129 4.212 4.340 0.002 0.000 0.239 321 R C 2.404 178.758 176.300 0.091 0.000 1.135 321 R CA 1.659 57.627 56.100 -0.220 0.000 0.967 321 R CB -0.425 29.394 30.300 -0.801 0.000 0.861 321 R HN 0.585 nan 8.270 nan 0.000 0.442 322 H N 0.398 119.402 119.070 -0.110 0.000 2.387 322 H HA -0.073 4.484 4.556 0.002 0.000 0.299 322 H C 1.780 177.037 175.328 -0.118 0.000 1.090 322 H CA 1.697 57.681 56.048 -0.107 0.000 1.332 322 H CB 0.007 29.627 29.762 -0.237 0.000 1.386 322 H HN -0.073 nan 8.280 nan 0.000 0.516 323 V N -0.058 119.724 119.914 -0.221 0.000 2.295 323 V HA -0.260 3.861 4.120 0.002 0.000 0.246 323 V C 2.581 178.607 176.094 -0.113 0.000 1.049 323 V CA 1.580 63.758 62.300 -0.204 0.000 1.024 323 V CB -0.600 31.169 31.823 -0.090 0.000 0.648 323 V HN 0.379 nan 8.190 nan 0.000 0.447 324 V N -0.082 119.838 119.914 0.009 0.000 2.332 324 V HA -0.298 3.823 4.120 0.002 0.000 0.248 324 V C 2.403 178.515 176.094 0.030 0.000 1.055 324 V CA 2.194 64.540 62.300 0.078 0.000 1.038 324 V CB -0.768 31.213 31.823 0.264 0.000 0.651 324 V HN 0.614 nan 8.190 nan 0.000 0.450 325 E N -0.226 120.005 120.200 0.053 0.000 2.085 325 E HA -0.225 4.127 4.350 0.002 0.000 0.194 325 E C 2.505 179.040 176.600 -0.108 0.000 0.994 325 E CA 1.124 57.514 56.400 -0.017 0.000 0.801 325 E CB -0.171 29.548 29.700 0.032 0.000 0.743 325 E HN 0.391 nan 8.360 nan 0.000 0.453 326 R N 0.790 121.166 120.500 -0.207 0.000 2.092 326 R HA -0.078 4.263 4.340 0.002 0.000 0.231 326 R C 2.188 178.418 176.300 -0.116 0.000 1.119 326 R CA 1.055 57.037 56.100 -0.198 0.000 0.970 326 R CB -0.542 29.583 30.300 -0.293 0.000 0.864 326 R HN 0.386 nan 8.270 nan 0.000 0.440 327 Q N 0.389 120.131 119.800 -0.097 0.000 2.061 327 Q HA -0.067 4.274 4.340 0.002 0.000 0.204 327 Q C 2.218 178.180 176.000 -0.063 0.000 0.984 327 Q CA 1.205 56.969 55.803 -0.066 0.000 0.846 327 Q CB -0.181 28.527 28.738 -0.049 0.000 0.902 327 Q HN 0.283 nan 8.270 nan 0.000 0.421 328 L N -0.081 121.100 121.223 -0.069 0.000 2.201 328 L HA -0.104 4.237 4.340 0.002 0.000 0.212 328 L C 2.110 178.941 176.870 -0.065 0.000 1.105 328 L CA 0.635 55.431 54.840 -0.073 0.000 0.775 328 L CB -0.365 41.637 42.059 -0.095 0.000 0.913 328 L HN 0.162 nan 8.230 nan 0.000 0.440 329 A N -0.406 122.376 122.820 -0.064 0.000 2.238 329 A HA 0.325 4.646 4.320 0.002 0.000 0.208 329 A C 1.668 179.226 177.584 -0.044 0.000 1.177 329 A CA 0.672 52.677 52.037 -0.052 0.000 0.804 329 A CB -0.366 18.602 19.000 -0.052 0.000 0.823 329 A HN 0.501 nan 8.150 nan 0.000 0.482 330 G N -0.540 108.232 108.800 -0.046 0.000 2.132 330 G HA2 -0.201 3.761 3.960 0.002 0.000 0.234 330 G HA3 -0.201 3.761 3.960 0.002 0.000 0.234 330 G C -0.231 174.648 174.900 -0.035 0.000 0.989 330 G CA 0.215 45.293 45.100 -0.037 0.000 0.676 330 G HN 0.522 nan 8.290 nan 0.000 0.522 331 E N 0.317 120.490 120.200 -0.044 0.000 2.360 331 E HA 0.491 4.842 4.350 0.002 0.000 0.269 331 E C 1.619 178.197 176.600 -0.037 0.000 1.022 331 E CA 0.690 57.066 56.400 -0.039 0.000 0.887 331 E CB 0.898 30.568 29.700 -0.050 0.000 0.990 331 E HN 0.427 nan 8.360 nan 0.000 0.426 332 T N -0.714 113.823 114.554 -0.029 0.000 2.969 332 T HA 0.079 4.430 4.350 0.002 0.000 0.250 332 T C 0.479 175.164 174.700 -0.026 0.000 1.021 332 T CA -0.357 61.728 62.100 -0.026 0.000 1.003 332 T CB 0.103 68.959 68.868 -0.020 0.000 1.040 332 T HN 0.225 nan 8.240 nan 0.000 0.492 333 N N 1.155 119.838 118.700 -0.027 0.000 2.609 333 N HA 0.387 5.128 4.740 0.002 0.000 0.234 333 N C -0.279 175.206 175.510 -0.042 0.000 1.001 333 N CA -0.663 52.368 53.050 -0.032 0.000 0.926 333 N CB 0.404 38.872 38.487 -0.031 0.000 1.130 333 N HN 0.319 nan 8.380 nan 0.000 0.510 334 L N 3.791 124.987 121.223 -0.045 0.000 3.168 334 L HA 0.339 4.680 4.340 0.002 0.000 0.277 334 L C 1.357 178.184 176.870 -0.072 0.000 1.245 334 L CA -0.070 54.737 54.840 -0.054 0.000 1.035 334 L CB 0.124 42.154 42.059 -0.048 0.000 1.399 334 L HN 0.533 nan 8.230 nan 0.000 0.580 335 I N 0.576 121.100 120.570 -0.078 0.000 2.226 335 I HA -0.289 3.882 4.170 0.002 0.000 0.245 335 I C 2.710 178.724 176.117 -0.173 0.000 1.100 335 I CA 1.594 62.843 61.300 -0.086 0.000 1.374 335 I CB -0.109 37.854 38.000 -0.061 0.000 1.057 335 I HN 0.376 nan 8.210 nan 0.000 0.413 336 A N 0.372 123.031 122.820 -0.269 0.000 1.930 336 A HA -0.205 4.116 4.320 0.002 0.000 0.217 336 A C 2.116 179.206 177.584 -0.822 0.000 1.175 336 A CA 1.651 53.344 52.037 -0.573 0.000 0.627 336 A CB -0.474 18.158 19.000 -0.613 0.000 0.815 336 A HN 0.356 nan 8.150 nan 0.000 0.443 337 E N -0.399 119.564 120.200 -0.394 0.000 2.150 337 E HA -0.077 4.275 4.350 0.002 0.000 0.193 337 E C 1.898 178.554 176.600 0.093 0.000 0.985 337 E CA 1.081 57.448 56.400 -0.055 0.000 0.814 337 E CB -0.290 29.456 29.700 0.076 0.000 0.752 337 E HN 0.355 nan 8.360 nan 0.000 0.466 338 V N 0.096 120.004 119.914 -0.009 0.000 2.358 338 V HA -0.299 3.822 4.120 0.002 0.000 0.246 338 V C 2.233 178.360 176.094 0.055 0.000 1.047 338 V CA 1.504 63.832 62.300 0.047 0.000 1.035 338 V CB -0.441 31.390 31.823 0.015 0.000 0.658 338 V HN 0.457 nan 8.190 nan 0.000 0.452 339 C N -0.202 119.078 119.300 -0.035 0.000 2.413 339 C HA -0.175 4.286 4.460 0.002 0.000 0.276 339 C C 2.537 177.623 174.990 0.161 0.000 1.236 339 C CA 0.797 59.818 59.018 0.005 0.000 1.735 339 C CB -1.296 26.399 27.740 -0.076 0.000 2.031 339 C HN 0.517 nan 8.230 nan 0.000 0.474 340 F N 1.825 121.816 119.950 0.068 0.000 2.134 340 F HA -0.063 4.465 4.527 0.002 0.000 0.299 340 F C 2.576 178.377 175.800 0.002 0.000 1.097 340 F CA 1.024 59.025 58.000 0.001 0.000 1.264 340 F CB -1.706 37.280 39.000 -0.023 0.000 1.001 340 F HN 0.197 nan 8.300 nan 0.000 0.479 341 A N -0.116 122.946 122.820 0.403 0.000 1.883 341 A HA -0.250 4.071 4.320 0.002 0.000 0.217 341 A C 2.347 180.050 177.584 0.198 0.000 1.186 341 A CA 2.055 54.318 52.037 0.376 0.000 0.624 341 A CB -0.799 18.441 19.000 0.400 0.000 0.822 341 A HN 0.359 nan 8.150 nan 0.000 0.444 342 K N -0.280 120.208 120.400 0.147 0.000 2.025 342 K HA -0.119 4.203 4.320 0.002 0.000 0.207 342 K C 1.854 178.492 176.600 0.063 0.000 1.049 342 K CA 1.562 57.901 56.287 0.085 0.000 0.933 342 K CB -0.318 32.211 32.500 0.048 0.000 0.714 342 K HN 0.635 nan 8.250 nan 0.000 0.438 343 N N -0.639 118.102 118.700 0.069 0.000 2.166 343 N HA -0.115 4.626 4.740 0.002 0.000 0.186 343 N C 1.422 176.942 175.510 0.016 0.000 1.019 343 N CA 1.571 54.646 53.050 0.041 0.000 0.856 343 N CB 0.007 38.531 38.487 0.061 0.000 0.993 343 N HN 0.218 nan 8.380 nan 0.000 0.426 344 T N 0.606 115.163 114.554 0.004 0.000 2.777 344 T HA -0.051 4.300 4.350 0.002 0.000 0.266 344 T C 2.052 176.755 174.700 0.005 0.000 1.040 344 T CA 1.125 63.199 62.100 -0.044 0.000 1.141 344 T CB -0.209 68.580 68.868 -0.132 0.000 0.868 344 T HN 0.295 nan 8.240 nan 0.000 0.444 345 A N 0.925 123.780 122.820 0.059 0.000 1.930 345 A HA -0.002 4.319 4.320 0.002 0.000 0.217 345 A C 2.565 180.190 177.584 0.069 0.000 1.175 345 A CA 1.079 53.179 52.037 0.105 0.000 0.627 345 A CB -0.947 18.162 19.000 0.181 0.000 0.815 345 A HN 0.338 nan 8.150 nan 0.000 0.443 346 V N 0.138 120.075 119.914 0.039 0.000 2.295 346 V HA -0.283 3.838 4.120 0.002 0.000 0.246 346 V C 2.546 178.657 176.094 0.027 0.000 1.049 346 V CA 2.359 64.668 62.300 0.015 0.000 1.024 346 V CB -0.678 31.140 31.823 -0.009 0.000 0.648 346 V HN 0.790 nan 8.190 nan 0.000 0.447 347 E N 0.128 120.343 120.200 0.025 0.000 2.077 347 E HA -0.229 4.122 4.350 0.002 0.000 0.193 347 E C 2.216 178.862 176.600 0.077 0.000 0.989 347 E CA 1.411 57.833 56.400 0.036 0.000 0.800 347 E CB -0.196 29.504 29.700 -0.001 0.000 0.746 347 E HN 0.568 nan 8.360 nan 0.000 0.452 348 A N 0.719 123.573 122.820 0.057 0.000 1.873 348 A HA -0.059 4.262 4.320 0.002 0.000 0.215 348 A C 2.439 180.123 177.584 0.167 0.000 1.186 348 A CA 1.659 53.745 52.037 0.083 0.000 0.616 348 A CB -1.165 17.863 19.000 0.048 0.000 0.823 348 A HN 0.448 nan 8.150 nan 0.000 0.442 349 G N -0.564 108.312 108.800 0.126 0.000 2.402 349 G HA2 -0.190 3.772 3.960 0.002 0.000 0.216 349 G HA3 -0.190 3.772 3.960 0.002 0.000 0.216 349 G C 1.421 176.389 174.900 0.114 0.000 1.162 349 G CA 0.945 46.116 45.100 0.119 0.000 0.777 349 G HN 0.641 nan 8.290 nan 0.000 0.539 350 E N -0.713 119.542 120.200 0.092 0.000 2.085 350 E HA -0.180 4.171 4.350 0.002 0.000 0.194 350 E C 2.055 178.742 176.600 0.144 0.000 0.994 350 E CA 0.960 57.398 56.400 0.063 0.000 0.801 350 E CB -0.219 29.501 29.700 0.034 0.000 0.743 350 E HN 0.646 nan 8.360 nan 0.000 0.453 351 W N 0.944 122.258 121.300 0.024 0.000 2.378 351 W HA -0.208 4.453 4.660 0.002 0.000 0.313 351 W C 2.142 178.698 176.519 0.061 0.000 1.197 351 W CA 1.276 58.645 57.345 0.040 0.000 1.304 351 W CB -0.294 29.181 29.460 0.025 0.000 1.148 351 W HN -0.194 nan 8.180 nan 0.000 0.494 352 V N 1.108 121.272 119.914 0.416 0.000 2.343 352 V HA -0.304 3.817 4.120 0.002 0.000 0.247 352 V C 2.421 178.581 176.094 0.110 0.000 1.051 352 V CA 2.149 64.621 62.300 0.286 0.000 1.036 352 V CB -1.703 30.297 31.823 0.293 0.000 0.654 352 V HN 0.334 nan 8.190 nan 0.000 0.451 353 A N 0.342 123.234 122.820 0.121 0.000 1.902 353 A HA -0.269 4.052 4.320 0.002 0.000 0.217 353 A C 2.073 179.762 177.584 0.174 0.000 1.181 353 A CA 2.240 54.361 52.037 0.140 0.000 0.623 353 A CB -0.810 18.268 19.000 0.130 0.000 0.818 353 A HN 0.604 nan 8.150 nan 0.000 0.443 354 N N -0.454 118.327 118.700 0.135 0.000 2.120 354 N HA -0.163 4.578 4.740 0.002 0.000 0.188 354 N C 1.857 177.295 175.510 -0.120 0.000 1.024 354 N CA 1.754 54.854 53.050 0.082 0.000 0.852 354 N CB -0.213 38.284 38.487 0.017 0.000 1.003 354 N HN 0.403 nan 8.380 nan 0.000 0.424 355 Q N -0.135 119.502 119.800 -0.272 0.000 2.167 355 Q HA 0.047 4.388 4.340 0.002 0.000 0.202 355 Q C 2.021 177.963 176.000 -0.097 0.000 0.970 355 Q CA 1.181 56.799 55.803 -0.308 0.000 0.855 355 Q CB -0.509 27.875 28.738 -0.589 0.000 0.911 355 Q HN 0.509 nan 8.270 nan 0.000 0.438 356 A N 0.595 123.409 122.820 -0.011 0.000 1.858 356 A HA -0.128 4.194 4.320 0.002 0.000 0.216 356 A C 2.459 180.107 177.584 0.105 0.000 1.190 356 A CA 1.525 53.623 52.037 0.101 0.000 0.617 356 A CB -0.833 18.239 19.000 0.120 0.000 0.827 356 A HN 0.186 nan 8.150 nan 0.000 0.443 357 V N -0.018 119.884 119.914 -0.020 0.000 2.278 357 V HA -0.351 3.770 4.120 0.002 0.000 0.251 357 V C 2.799 178.862 176.094 -0.051 0.000 1.062 357 V CA 2.599 64.837 62.300 -0.104 0.000 1.038 357 V CB -0.813 30.855 31.823 -0.257 0.000 0.646 357 V HN 0.723 nan 8.190 nan 0.000 0.447 358 Q N -0.351 119.412 119.800 -0.061 0.000 2.084 358 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 358 Q C 2.002 178.006 176.000 0.007 0.000 0.978 358 Q CA 1.816 57.589 55.803 -0.050 0.000 0.844 358 Q CB -0.375 28.314 28.738 -0.083 0.000 0.898 358 Q HN 0.633 nan 8.270 nan 0.000 0.426 359 L N -0.996 120.248 121.223 0.035 0.000 2.291 359 L HA -0.043 4.298 4.340 0.002 0.000 0.214 359 L C 1.528 178.423 176.870 0.041 0.000 1.120 359 L CA 0.397 55.282 54.840 0.074 0.000 0.799 359 L CB -0.179 41.930 42.059 0.083 0.000 0.925 359 L HN 0.235 nan 8.230 nan 0.000 0.446 360 F N -0.003 119.778 119.950 -0.283 0.000 2.502 360 F HA 0.070 4.598 4.527 0.002 0.000 0.298 360 F C 1.939 177.533 175.800 -0.343 0.000 1.111 360 F CA 0.779 58.323 58.000 -0.760 0.000 1.445 360 F CB -0.511 38.001 39.000 -0.812 0.000 1.081 360 F HN 0.180 nan 8.300 nan 0.000 0.558 361 G N 0.403 109.220 108.800 0.029 0.000 2.566 361 G HA2 -0.345 3.616 3.960 0.002 0.000 0.280 361 G HA3 -0.345 3.616 3.960 0.002 0.000 0.280 361 G C 1.340 176.246 174.900 0.011 0.000 1.225 361 G CA -0.026 45.100 45.100 0.044 0.000 0.966 361 G HN 0.540 nan 8.290 nan 0.000 0.560 362 G N -0.985 107.835 108.800 0.033 0.000 2.450 362 G HA2 -0.012 3.949 3.960 0.002 0.000 0.220 362 G HA3 -0.012 3.949 3.960 0.002 0.000 0.220 362 G C 1.825 176.747 174.900 0.037 0.000 1.130 362 G CA 2.377 47.495 45.100 0.029 0.000 0.760 362 G HN 1.027 nan 8.290 nan 0.000 0.557 363 M N 1.833 121.438 119.600 0.007 0.000 2.213 363 M HA 0.105 4.587 4.480 0.002 0.000 0.263 363 M C 2.352 178.566 176.300 -0.143 0.000 1.062 363 M CA 1.622 56.890 55.300 -0.052 0.000 1.105 363 M CB -0.690 31.827 32.600 -0.138 0.000 1.385 363 M HN 0.088 nan 8.290 nan 0.000 0.417 364 G N -1.795 106.914 108.800 -0.153 0.000 2.509 364 G HA2 -0.252 3.709 3.960 0.002 0.000 0.218 364 G HA3 -0.252 3.709 3.960 0.002 0.000 0.218 364 G C 1.141 175.956 174.900 -0.141 0.000 1.124 364 G CA 0.448 45.400 45.100 -0.247 0.000 0.776 364 G HN 0.585 nan 8.290 nan 0.000 0.547 365 Y N 0.306 120.494 120.300 -0.187 0.000 2.457 365 Y HA 0.434 4.985 4.550 0.002 0.000 0.263 365 Y C 0.959 176.793 175.900 -0.111 0.000 1.164 365 Y CA -0.481 57.528 58.100 -0.153 0.000 1.274 365 Y CB 0.300 38.687 38.460 -0.121 0.000 1.097 365 Y HN -0.045 nan 8.280 nan 0.000 0.523 366 M N -0.381 119.178 119.600 -0.068 0.000 2.318 366 M HA 0.316 4.797 4.480 0.002 0.000 0.347 366 M C 1.464 177.697 176.300 -0.112 0.000 1.175 366 M CA -0.156 55.101 55.300 -0.073 0.000 1.075 366 M CB 1.107 33.693 32.600 -0.024 0.000 1.614 366 M HN 0.218 nan 8.290 nan 0.000 0.456 367 A N 2.413 125.179 122.820 -0.089 0.000 2.019 367 A HA -0.158 4.164 4.320 0.002 0.000 0.219 367 A C 1.729 179.295 177.584 -0.030 0.000 1.164 367 A CA 1.763 53.759 52.037 -0.069 0.000 0.644 367 A CB -0.727 18.251 19.000 -0.036 0.000 0.805 367 A HN 0.917 nan 8.150 nan 0.000 0.449 368 E N -0.021 120.169 120.200 -0.017 0.000 2.338 368 E HA -0.026 4.325 4.350 0.002 0.000 0.197 368 E C 0.073 176.652 176.600 -0.035 0.000 1.007 368 E CA 0.807 57.205 56.400 -0.002 0.000 0.849 368 E CB -0.167 29.537 29.700 0.006 0.000 0.774 368 E HN 0.381 nan 8.360 nan 0.000 0.506 369 S N 1.246 116.886 115.700 -0.100 0.000 2.475 369 S HA 0.037 4.508 4.470 0.002 0.000 0.281 369 S C 0.480 174.955 174.600 -0.207 0.000 1.198 369 S CA -0.557 57.526 58.200 -0.194 0.000 1.063 369 S CB 1.644 64.624 63.200 -0.366 0.000 0.972 369 S HN 0.294 nan 8.310 nan 0.000 0.486 370 E N 2.620 122.714 120.200 -0.176 0.000 2.160 370 E HA -0.144 4.207 4.350 0.002 0.000 0.195 370 E C 1.681 178.178 176.600 -0.172 0.000 0.991 370 E CA 0.881 57.204 56.400 -0.128 0.000 0.810 370 E CB 0.069 29.729 29.700 -0.066 0.000 0.742 370 E HN 0.504 nan 8.360 nan 0.000 0.466 371 V N 1.478 121.189 119.914 -0.338 0.000 2.469 371 V HA -0.232 3.890 4.120 0.002 0.000 0.251 371 V C 2.316 178.297 176.094 -0.189 0.000 1.064 371 V CA 2.196 64.306 62.300 -0.317 0.000 1.066 371 V CB -0.307 31.128 31.823 -0.647 0.000 0.667 371 V HN 0.370 nan 8.190 nan 0.000 0.461 372 E N 0.386 120.454 120.200 -0.220 0.000 2.077 372 E HA -0.282 4.069 4.350 0.002 0.000 0.193 372 E C 2.412 178.986 176.600 -0.043 0.000 0.989 372 E CA 1.826 58.139 56.400 -0.146 0.000 0.800 372 E CB -0.285 29.301 29.700 -0.190 0.000 0.746 372 E HN 0.620 nan 8.360 nan 0.000 0.452 373 R N -0.154 120.317 120.500 -0.048 0.000 2.075 373 R HA -0.106 4.235 4.340 0.002 0.000 0.232 373 R C 2.440 178.768 176.300 0.047 0.000 1.126 373 R CA 1.207 57.307 56.100 0.000 0.000 0.963 373 R CB 0.008 30.303 30.300 -0.009 0.000 0.858 373 R HN 0.177 nan 8.270 nan 0.000 0.435 374 Q N -0.467 119.358 119.800 0.041 0.000 2.124 374 Q HA -0.233 4.109 4.340 0.002 0.000 0.202 374 Q C 1.824 177.876 176.000 0.086 0.000 0.977 374 Q CA 1.524 57.371 55.803 0.073 0.000 0.850 374 Q CB -0.460 28.314 28.738 0.060 0.000 0.901 374 Q HN 0.462 nan 8.270 nan 0.000 0.429 375 Y N 1.623 121.900 120.300 -0.039 0.000 2.145 375 Y HA -0.199 4.352 4.550 0.002 0.000 0.286 375 Y C 2.349 178.229 175.900 -0.034 0.000 1.145 375 Y CA 1.649 59.726 58.100 -0.038 0.000 1.148 375 Y CB 0.000 38.425 38.460 -0.059 0.000 0.981 375 Y HN -0.017 nan 8.280 nan 0.000 0.507 376 R N -0.104 120.427 120.500 0.053 0.000 2.081 376 R HA -0.148 4.193 4.340 0.002 0.000 0.235 376 R C 1.716 177.968 176.300 -0.080 0.000 1.131 376 R CA 1.567 57.645 56.100 -0.037 0.000 0.960 376 R CB -0.356 29.959 30.300 0.025 0.000 0.856 376 R HN 0.364 nan 8.270 nan 0.000 0.436 377 D N 0.461 120.866 120.400 0.008 0.000 2.144 377 D HA -0.142 4.499 4.640 0.002 0.000 0.200 377 D C 1.705 177.984 176.300 -0.036 0.000 0.978 377 D CA 0.975 55.020 54.000 0.075 0.000 0.833 377 D CB -0.101 40.851 40.800 0.254 0.000 0.961 377 D HN 0.023 nan 8.370 nan 0.000 0.470 378 M N 0.493 120.056 119.600 -0.062 0.000 2.213 378 M HA -0.106 4.375 4.480 0.002 0.000 0.263 378 M C 1.767 177.953 176.300 -0.191 0.000 1.062 378 M CA 1.208 56.447 55.300 -0.101 0.000 1.105 378 M CB -0.007 32.535 32.600 -0.097 0.000 1.385 378 M HN -0.246 nan 8.290 nan 0.000 0.417 379 R N 0.028 120.371 120.500 -0.262 0.000 2.237 379 R HA 0.045 4.386 4.340 0.002 0.000 0.219 379 R C 1.852 177.987 176.300 -0.276 0.000 1.080 379 R CA 1.076 57.012 56.100 -0.273 0.000 0.995 379 R CB -0.949 29.168 30.300 -0.305 0.000 0.875 379 R HN 0.603 nan 8.270 nan 0.000 0.462 380 I N -0.353 119.998 120.570 -0.366 0.000 2.676 380 I HA -0.149 4.022 4.170 0.002 0.000 0.259 380 I C 1.167 177.038 176.117 -0.410 0.000 1.194 380 I CA 0.761 61.770 61.300 -0.486 0.000 1.473 380 I CB 0.173 37.649 38.000 -0.874 0.000 1.096 380 I HN 0.193 nan 8.210 nan 0.000 0.443 381 L N 0.091 121.130 121.223 -0.307 0.000 2.217 381 L HA -0.050 4.291 4.340 0.002 0.000 0.211 381 L C 2.303 179.084 176.870 -0.148 0.000 1.107 381 L CA 1.142 55.861 54.840 -0.202 0.000 0.783 381 L CB -0.839 41.153 42.059 -0.112 0.000 0.919 381 L HN 0.314 nan 8.230 nan 0.000 0.442 382 G N -0.721 107.994 108.800 -0.143 0.000 2.920 382 G HA2 0.077 4.038 3.960 0.002 0.000 0.208 382 G HA3 0.077 4.038 3.960 0.002 0.000 0.208 382 G C 1.411 176.240 174.900 -0.119 0.000 1.159 382 G CA 0.023 45.059 45.100 -0.107 0.000 0.784 382 G HN 0.274 nan 8.290 nan 0.000 0.535 383 I N 0.338 120.810 120.570 -0.162 0.000 2.947 383 I HA 0.219 4.390 4.170 0.002 0.000 0.263 383 I C 1.934 177.953 176.117 -0.164 0.000 1.130 383 I CA 0.066 61.267 61.300 -0.165 0.000 1.448 383 I CB -0.065 37.810 38.000 -0.208 0.000 1.222 383 I HN 0.089 nan 8.210 nan 0.000 0.453 384 G N 0.015 108.696 108.800 -0.198 0.000 2.569 384 G HA2 0.353 4.314 3.960 0.002 0.000 0.249 384 G HA3 0.353 4.314 3.960 0.002 0.000 0.249 384 G C 0.961 175.788 174.900 -0.122 0.000 1.216 384 G CA 0.328 45.335 45.100 -0.156 0.000 0.845 384 G HN 0.607 nan 8.290 nan 0.000 0.568 385 G N -0.881 107.849 108.800 -0.116 0.000 2.225 385 G HA2 0.345 4.306 3.960 0.002 0.000 0.267 385 G HA3 0.345 4.306 3.960 0.002 0.000 0.267 385 G C 0.961 175.681 174.900 -0.299 0.000 1.024 385 G CA 0.883 45.867 45.100 -0.194 0.000 0.784 385 G HN 2.762 nan 8.290 nan 0.000 0.507 386 G N -1.443 107.195 108.800 -0.271 0.000 3.421 386 G HA2 0.444 4.405 3.960 0.002 0.000 0.686 386 G HA3 0.444 4.405 3.960 0.002 0.000 0.686 386 G C 0.282 175.106 174.900 -0.127 0.000 1.056 386 G CA 0.382 45.351 45.100 -0.220 0.000 0.891 386 G HN 2.401 nan 8.290 nan 0.000 0.514 387 T N 0.586 115.086 114.554 -0.090 0.000 2.855 387 T HA 0.463 4.814 4.350 0.002 0.000 0.314 387 T C 1.931 176.602 174.700 -0.047 0.000 1.077 387 T CA 0.951 63.010 62.100 -0.069 0.000 1.095 387 T CB 0.965 69.802 68.868 -0.051 0.000 0.987 387 T HN 0.981 nan 8.240 nan 0.000 0.546 388 T N 1.838 116.368 114.554 -0.039 0.000 2.653 388 T HA -0.163 4.189 4.350 0.002 0.000 0.268 388 T C 1.793 176.493 174.700 -0.000 0.000 1.035 388 T CA 2.172 64.262 62.100 -0.016 0.000 1.154 388 T CB -0.485 68.373 68.868 -0.016 0.000 0.862 388 T HN 0.790 nan 8.240 nan 0.000 0.441 389 E N 0.558 120.756 120.200 -0.002 0.000 2.106 389 E HA -0.004 4.347 4.350 0.002 0.000 0.192 389 E C 2.199 178.809 176.600 0.017 0.000 0.984 389 E CA 0.536 56.942 56.400 0.011 0.000 0.806 389 E CB -0.299 29.405 29.700 0.008 0.000 0.750 389 E HN 0.333 nan 8.360 nan 0.000 0.458 390 I N 0.496 121.069 120.570 0.006 0.000 2.286 390 I HA -0.216 3.955 4.170 0.002 0.000 0.248 390 I C 2.035 178.159 176.117 0.011 0.000 1.115 390 I CA 1.297 62.603 61.300 0.010 0.000 1.392 390 I CB -0.741 37.254 38.000 -0.007 0.000 1.065 390 I HN 0.183 nan 8.210 nan 0.000 0.418 391 L N -0.307 120.916 121.223 0.001 0.000 2.179 391 L HA -0.126 4.215 4.340 0.002 0.000 0.208 391 L C 2.447 179.342 176.870 0.042 0.000 1.096 391 L CA 1.016 55.861 54.840 0.008 0.000 0.779 391 L CB -0.855 41.205 42.059 0.001 0.000 0.922 391 L HN 0.175 nan 8.230 nan 0.000 0.443 392 T N -0.927 113.661 114.554 0.056 0.000 2.777 392 T HA -0.138 4.213 4.350 0.002 0.000 0.266 392 T C 2.178 176.929 174.700 0.084 0.000 1.040 392 T CA 1.601 63.754 62.100 0.088 0.000 1.141 392 T CB -0.041 68.872 68.868 0.074 0.000 0.868 392 T HN 0.229 nan 8.240 nan 0.000 0.444 393 S N 1.264 117.001 115.700 0.062 0.000 2.383 393 S HA -0.011 4.460 4.470 0.002 0.000 0.227 393 S C 1.918 176.550 174.600 0.055 0.000 1.026 393 S CA 0.588 58.826 58.200 0.064 0.000 0.981 393 S CB -0.421 62.812 63.200 0.056 0.000 0.818 393 S HN 0.264 nan 8.310 nan 0.000 0.472 394 L N 1.990 123.236 121.223 0.039 0.000 2.056 394 L HA 0.041 4.383 4.340 0.002 0.000 0.207 394 L C 2.314 179.177 176.870 -0.013 0.000 1.078 394 L CA 1.781 56.633 54.840 0.021 0.000 0.749 394 L CB -1.055 41.013 42.059 0.016 0.000 0.901 394 L HN 0.233 nan 8.230 nan 0.000 0.433 395 A N -0.336 122.476 122.820 -0.014 0.000 1.883 395 A HA -0.143 4.178 4.320 0.002 0.000 0.217 395 A C 2.477 180.042 177.584 -0.032 0.000 1.186 395 A CA 1.967 53.968 52.037 -0.060 0.000 0.624 395 A CB -1.249 17.767 19.000 0.028 0.000 0.822 395 A HN 0.579 nan 8.150 nan 0.000 0.444 396 A N -0.295 122.560 122.820 0.058 0.000 1.908 396 A HA -0.208 4.113 4.320 0.002 0.000 0.218 396 A C 2.161 179.757 177.584 0.020 0.000 1.181 396 A CA 2.107 54.202 52.037 0.097 0.000 0.627 396 A CB -0.498 18.605 19.000 0.173 0.000 0.818 396 A HN 0.568 nan 8.150 nan 0.000 0.445 397 K N -0.958 119.453 120.400 0.019 0.000 2.026 397 K HA -0.148 4.173 4.320 0.002 0.000 0.208 397 K C 2.029 178.604 176.600 -0.042 0.000 1.048 397 K CA 1.929 58.223 56.287 0.011 0.000 0.929 397 K CB -0.389 32.128 32.500 0.028 0.000 0.713 397 K HN 0.458 nan 8.250 nan 0.000 0.439 398 T N 1.859 116.367 114.554 -0.075 0.000 2.788 398 T HA -0.096 4.255 4.350 0.002 0.000 0.268 398 T C 1.676 176.270 174.700 -0.177 0.000 1.044 398 T CA 1.190 63.225 62.100 -0.108 0.000 1.139 398 T CB -0.070 68.721 68.868 -0.127 0.000 0.867 398 T HN 0.190 nan 8.240 nan 0.000 0.454 399 L N 0.440 121.482 121.223 -0.301 0.000 2.552 399 L HA 0.212 4.553 4.340 0.002 0.000 0.227 399 L C 1.887 178.435 176.870 -0.535 0.000 1.146 399 L CA 0.423 54.926 54.840 -0.562 0.000 0.858 399 L CB -0.563 40.847 42.059 -1.081 0.000 0.969 399 L HN 0.493 nan 8.230 nan 0.000 0.451 400 G N -0.777 107.883 108.800 -0.233 0.000 2.147 400 G HA2 -0.292 3.669 3.960 0.002 0.000 0.244 400 G HA3 -0.292 3.669 3.960 0.002 0.000 0.244 400 G C 0.237 175.260 174.900 0.204 0.000 1.005 400 G CA -0.238 44.852 45.100 -0.017 0.000 0.713 400 G HN 0.224 nan 8.290 nan 0.000 0.515 401 F N 0.601 120.574 119.950 0.039 0.000 2.713 401 F HA 0.332 4.860 4.527 0.002 0.000 0.294 401 F C 1.816 177.636 175.800 0.033 0.000 1.152 401 F CA -0.175 57.847 58.000 0.038 0.000 1.385 401 F CB 0.173 39.201 39.000 0.047 0.000 0.981 401 F HN 0.408 nan 8.300 nan 0.000 0.514 402 Q N -0.501 119.417 119.800 0.197 0.000 2.171 402 Q HA 0.223 4.564 4.340 0.002 0.000 0.218 402 Q C 0.259 176.313 176.000 0.091 0.000 0.822 402 Q CA -0.049 55.827 55.803 0.121 0.000 0.987 402 Q CB 0.894 29.687 28.738 0.092 0.000 1.144 402 Q HN 0.315 nan 8.270 nan 0.000 0.494 403 S N 0.000 115.760 115.700 0.101 0.000 2.498 403 S HA 0.000 4.471 4.470 0.002 0.000 0.327 403 S CA 0.000 58.243 58.200 0.072 0.000 1.107 403 S CB 0.000 63.236 63.200 0.059 0.000 0.593 403 S HN 0.000 nan 8.310 nan 0.000 0.517