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 2vv5_1_G DATA FIRST_RESID 25 DATA SEQUENCE LSYAVNIVAA LAIIIVGLII ARMISNAVNR LMISRKIDAT VADFLSALVR DATA SEQUENCE YGIIAFTLIA ALGRVGVQTA SVIAVLGAAG LVVGLALQGS LSNLAAGVLL DATA SEQUENCE VMFRPFRAGE YVDLGGVAGT VLSVQIFSTT MRTADGKIIV IPNGKIIAGN DATA SEQUENCE IINFSREPVR RNEFIIGVAY DSDIDQVKQI LTNIIQSEDR ILKDREMTVR DATA SEQUENCE LNELGASSIN FVVRVWSNSG DLQNVYWDVL ERIKREFDAA GISFPYPQMD DATA SEQUENCE VNFKRVK 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.881 176.870 0.019 0.000 1.165 25 L CA 0.000 54.868 54.840 0.047 0.000 0.813 25 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 26 S N -0.999 114.758 115.700 0.094 0.000 2.561 26 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 26 S C 1.326 175.994 174.600 0.113 0.000 0.977 26 S CA 0.615 58.859 58.200 0.073 0.000 0.926 26 S CB -0.451 62.791 63.200 0.070 0.000 0.769 26 S HN 0.675 nan 8.310 nan 0.000 0.533 27 Y N 0.514 120.815 120.300 0.003 0.000 2.461 27 Y HA 0.719 5.269 4.550 -0.000 0.000 0.277 27 Y C 1.380 177.282 175.900 0.003 0.000 1.182 27 Y CA -0.624 57.478 58.100 0.003 0.000 1.276 27 Y CB -0.430 38.031 38.460 0.003 0.000 1.087 27 Y HN 0.195 nan 8.280 nan 0.000 0.519 28 A N -0.008 122.605 122.820 -0.345 0.000 2.337 28 A HA 0.329 4.649 4.320 -0.000 0.000 0.227 28 A C 1.494 179.003 177.584 -0.125 0.000 1.259 28 A CA 0.435 52.294 52.037 -0.297 0.000 0.870 28 A CB -0.712 18.115 19.000 -0.290 0.000 0.927 28 A HN 0.361 nan 8.150 nan 0.000 0.497 29 V N 0.115 119.990 119.914 -0.064 0.000 2.788 29 V HA -0.146 3.974 4.120 -0.000 0.000 0.251 29 V C 2.024 178.109 176.094 -0.015 0.000 1.068 29 V CA 1.830 64.115 62.300 -0.026 0.000 1.090 29 V CB -0.668 31.154 31.823 -0.001 0.000 0.710 29 V HN 0.579 nan 8.190 nan 0.000 0.467 30 N N 0.473 119.169 118.700 -0.007 0.000 2.289 30 N HA -0.083 4.656 4.740 -0.000 0.000 0.184 30 N C 1.644 177.151 175.510 -0.005 0.000 1.016 30 N CA 1.241 54.296 53.050 0.008 0.000 0.872 30 N CB -0.267 38.241 38.487 0.036 0.000 0.973 30 N HN 0.430 nan 8.380 nan 0.000 0.433 31 I N -0.367 120.185 120.570 -0.030 0.000 2.226 31 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 31 I C 1.748 177.854 176.117 -0.018 0.000 1.100 31 I CA 0.855 62.137 61.300 -0.029 0.000 1.374 31 I CB -0.266 37.702 38.000 -0.053 0.000 1.057 31 I HN 0.000 nan 8.210 nan 0.000 0.413 32 V N 1.076 120.978 119.914 -0.020 0.000 2.358 32 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 32 V C 2.715 178.807 176.094 -0.003 0.000 1.047 32 V CA 1.935 64.228 62.300 -0.012 0.000 1.035 32 V CB -0.939 30.876 31.823 -0.013 0.000 0.658 32 V HN 0.487 nan 8.190 nan 0.000 0.452 33 A N -0.014 122.805 122.820 -0.000 0.000 1.933 33 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 33 A C 2.435 180.025 177.584 0.009 0.000 1.175 33 A CA 1.955 53.996 52.037 0.006 0.000 0.628 33 A CB -0.718 18.287 19.000 0.010 0.000 0.814 33 A HN 0.562 nan 8.150 nan 0.000 0.444 34 A N 0.037 122.863 122.820 0.008 0.000 1.883 34 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 34 A C 2.174 179.765 177.584 0.012 0.000 1.186 34 A CA 1.580 53.625 52.037 0.012 0.000 0.624 34 A CB -0.637 18.369 19.000 0.010 0.000 0.822 34 A HN 0.484 nan 8.150 nan 0.000 0.444 35 L N -0.907 120.320 121.223 0.007 0.000 1.994 35 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 35 L C 3.174 180.050 176.870 0.010 0.000 1.071 35 L CA 1.252 56.097 54.840 0.008 0.000 0.745 35 L CB -0.921 41.140 42.059 0.003 0.000 0.892 35 L HN 0.466 nan 8.230 nan 0.000 0.431 36 A N 0.623 123.448 122.820 0.009 0.000 1.903 36 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 36 A C 2.191 179.783 177.584 0.014 0.000 1.191 36 A CA 2.107 54.150 52.037 0.010 0.000 0.638 36 A CB -0.858 18.147 19.000 0.008 0.000 0.823 36 A HN 0.369 nan 8.150 nan 0.000 0.451 37 I N -0.419 120.161 120.570 0.017 0.000 2.208 37 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 37 I C 2.318 178.451 176.117 0.027 0.000 1.097 37 I CA 1.343 62.657 61.300 0.022 0.000 1.363 37 I CB -0.245 37.770 38.000 0.025 0.000 1.051 37 I HN 0.347 nan 8.210 nan 0.000 0.413 38 I N 0.289 120.874 120.570 0.025 0.000 2.202 38 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 38 I C 2.404 178.536 176.117 0.027 0.000 1.091 38 I CA 1.584 62.901 61.300 0.028 0.000 1.368 38 I CB -0.253 37.761 38.000 0.023 0.000 1.058 38 I HN 0.149 nan 8.210 nan 0.000 0.410 39 I N 0.008 120.591 120.570 0.021 0.000 2.202 39 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 39 I C 2.528 178.656 176.117 0.020 0.000 1.091 39 I CA 1.156 62.467 61.300 0.019 0.000 1.368 39 I CB -0.420 37.588 38.000 0.014 0.000 1.058 39 I HN -0.003 nan 8.210 nan 0.000 0.410 40 V N 1.231 121.156 119.914 0.019 0.000 2.332 40 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 40 V C 2.585 178.694 176.094 0.025 0.000 1.055 40 V CA 2.211 64.522 62.300 0.019 0.000 1.038 40 V CB -1.500 30.333 31.823 0.016 0.000 0.651 40 V HN 0.594 nan 8.190 nan 0.000 0.450 41 G N -0.558 108.261 108.800 0.032 0.000 2.404 41 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 41 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 41 G C 1.640 176.566 174.900 0.043 0.000 1.174 41 G CA 0.835 45.961 45.100 0.044 0.000 0.780 41 G HN 0.440 nan 8.290 nan 0.000 0.537 42 L N 0.125 121.371 121.223 0.038 0.000 2.042 42 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 42 L C 2.873 179.760 176.870 0.028 0.000 1.076 42 L CA 0.887 55.749 54.840 0.037 0.000 0.749 42 L CB -0.191 41.889 42.059 0.036 0.000 0.893 42 L HN 0.220 nan 8.230 nan 0.000 0.432 43 I N -0.719 119.864 120.570 0.022 0.000 2.202 43 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 43 I C 2.455 178.580 176.117 0.014 0.000 1.091 43 I CA 1.425 62.734 61.300 0.015 0.000 1.368 43 I CB -0.171 37.837 38.000 0.013 0.000 1.058 43 I HN 0.241 nan 8.210 nan 0.000 0.410 44 I N 0.774 121.355 120.570 0.018 0.000 2.361 44 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 44 I C 2.639 178.767 176.117 0.019 0.000 1.133 44 I CA 1.416 62.727 61.300 0.018 0.000 1.413 44 I CB -0.006 38.007 38.000 0.022 0.000 1.073 44 I HN 0.178 nan 8.210 nan 0.000 0.424 45 A N 0.598 123.433 122.820 0.025 0.000 1.873 45 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 45 A C 2.367 179.947 177.584 -0.006 0.000 1.186 45 A CA 1.261 53.309 52.037 0.018 0.000 0.616 45 A CB -0.608 18.410 19.000 0.031 0.000 0.823 45 A HN 0.349 nan 8.150 nan 0.000 0.442 46 R N -1.448 119.049 120.500 -0.005 0.000 2.127 46 R HA -0.081 4.258 4.340 -0.000 0.000 0.238 46 R C 2.170 178.460 176.300 -0.018 0.000 1.134 46 R CA 1.596 57.686 56.100 -0.017 0.000 0.975 46 R CB -0.238 30.060 30.300 -0.004 0.000 0.865 46 R HN 0.620 nan 8.270 nan 0.000 0.447 47 M N -0.044 119.551 119.600 -0.009 0.000 2.486 47 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 47 M C 1.870 178.164 176.300 -0.011 0.000 1.125 47 M CA 0.993 56.288 55.300 -0.008 0.000 1.144 47 M CB 0.277 32.876 32.600 -0.003 0.000 1.353 47 M HN 0.119 nan 8.290 nan 0.000 0.466 48 I N 0.314 120.878 120.570 -0.009 0.000 2.163 48 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 48 I C 2.548 178.652 176.117 -0.022 0.000 1.081 48 I CA 1.732 63.026 61.300 -0.010 0.000 1.353 48 I CB -0.301 37.698 38.000 -0.002 0.000 1.054 48 I HN 0.403 nan 8.210 nan 0.000 0.407 49 S N 0.839 116.518 115.700 -0.034 0.000 2.359 49 S HA -0.265 4.204 4.470 -0.000 0.000 0.224 49 S C 1.784 176.356 174.600 -0.047 0.000 1.035 49 S CA 1.851 60.018 58.200 -0.055 0.000 1.018 49 S CB -0.865 62.281 63.200 -0.090 0.000 0.876 49 S HN 0.398 nan 8.310 nan 0.000 0.448 50 N N 2.600 121.277 118.700 -0.039 0.000 2.061 50 N HA -0.047 4.693 4.740 -0.000 0.000 0.193 50 N C 1.660 177.156 175.510 -0.023 0.000 1.030 50 N CA 1.777 54.809 53.050 -0.029 0.000 0.856 50 N CB -0.751 37.723 38.487 -0.022 0.000 1.023 50 N HN 0.595 nan 8.380 nan 0.000 0.424 51 A N -0.846 121.962 122.820 -0.020 0.000 2.206 51 A HA 0.099 4.418 4.320 -0.000 0.000 0.211 51 A C 2.065 179.639 177.584 -0.017 0.000 1.158 51 A CA 0.592 52.620 52.037 -0.016 0.000 0.761 51 A CB -0.124 18.869 19.000 -0.012 0.000 0.801 51 A HN 0.183 nan 8.150 nan 0.000 0.473 52 V N 0.809 120.710 119.914 -0.022 0.000 2.374 52 V HA -0.166 3.954 4.120 -0.000 0.000 0.241 52 V C 2.145 178.225 176.094 -0.023 0.000 1.034 52 V CA 1.891 64.177 62.300 -0.023 0.000 1.037 52 V CB -0.833 30.972 31.823 -0.031 0.000 0.682 52 V HN 0.891 nan 8.190 nan 0.000 0.463 53 N N -0.186 118.498 118.700 -0.026 0.000 2.521 53 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 53 N C 1.825 177.326 175.510 -0.016 0.000 1.146 53 N CA 0.385 53.423 53.050 -0.021 0.000 0.893 53 N CB -0.056 38.418 38.487 -0.022 0.000 0.975 53 N HN 0.094 nan 8.380 nan 0.000 0.451 54 R N 0.472 120.962 120.500 -0.016 0.000 2.066 54 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 54 R C 1.890 178.183 176.300 -0.012 0.000 1.131 54 R CA 0.910 57.002 56.100 -0.013 0.000 0.955 54 R CB -0.857 29.436 30.300 -0.012 0.000 0.851 54 R HN 0.442 nan 8.270 nan 0.000 0.432 55 L N 0.513 121.728 121.223 -0.013 0.000 2.017 55 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 55 L C 2.255 179.119 176.870 -0.011 0.000 1.073 55 L CA 1.779 56.612 54.840 -0.011 0.000 0.745 55 L CB -0.530 41.522 42.059 -0.012 0.000 0.894 55 L HN 0.109 nan 8.230 nan 0.000 0.432 56 M N -0.773 118.819 119.600 -0.012 0.000 2.086 56 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 56 M C 2.273 178.567 176.300 -0.010 0.000 1.067 56 M CA 2.095 57.389 55.300 -0.010 0.000 1.116 56 M CB -0.327 32.267 32.600 -0.010 0.000 1.348 56 M HN 0.290 nan 8.290 nan 0.000 0.407 57 I N -0.213 120.351 120.570 -0.010 0.000 2.361 57 I HA -0.279 3.890 4.170 -0.000 0.000 0.251 57 I C 2.464 178.574 176.117 -0.012 0.000 1.133 57 I CA 1.499 62.792 61.300 -0.011 0.000 1.413 57 I CB -0.324 37.670 38.000 -0.010 0.000 1.073 57 I HN 0.391 nan 8.210 nan 0.000 0.424 58 S N 0.375 116.068 115.700 -0.011 0.000 2.453 58 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 58 S C 2.069 176.662 174.600 -0.011 0.000 1.005 58 S CA 0.282 58.476 58.200 -0.011 0.000 0.949 58 S CB -0.159 63.035 63.200 -0.010 0.000 0.774 58 S HN 0.334 nan 8.310 nan 0.000 0.510 59 R N 1.148 121.641 120.500 -0.011 0.000 2.056 59 R HA 0.250 4.590 4.340 -0.000 0.000 0.227 59 R C 1.522 177.813 176.300 -0.015 0.000 1.149 59 R CA 1.346 57.439 56.100 -0.012 0.000 0.937 59 R CB -0.303 29.991 30.300 -0.011 0.000 0.835 59 R HN 0.481 nan 8.270 nan 0.000 0.430 60 K N -2.611 117.780 120.400 -0.016 0.000 1.386 60 K HA -0.048 4.272 4.320 -0.000 0.000 0.084 60 K C 1.532 178.119 176.600 -0.022 0.000 2.391 60 K CA 0.694 56.968 56.287 -0.021 0.000 1.047 60 K CB -0.835 31.650 32.500 -0.025 0.000 2.660 60 K HN 0.072 nan 8.250 nan 0.000 0.355 61 I N 0.720 121.279 120.570 -0.017 0.000 3.586 61 I HA -0.363 3.806 4.170 -0.000 0.000 0.172 61 I C 0.353 176.458 176.117 -0.020 0.000 0.781 61 I CA 2.193 63.484 61.300 -0.015 0.000 1.025 61 I CB -0.376 37.622 38.000 -0.003 0.000 0.795 61 I HN 0.329 nan 8.210 nan 0.000 0.304 62 D N -1.545 118.847 120.400 -0.014 0.000 2.194 62 D HA 0.239 4.878 4.640 -0.000 0.000 0.136 62 D C 0.492 176.789 176.300 -0.004 0.000 0.961 62 D CA 0.289 54.279 54.000 -0.016 0.000 1.080 62 D CB 0.647 41.437 40.800 -0.016 0.000 3.935 62 D HN 0.494 nan 8.370 nan 0.000 0.561 63 A N 2.837 125.651 122.820 -0.011 0.000 1.940 63 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 63 A C 1.840 179.428 177.584 0.006 0.000 1.190 63 A CA 2.936 54.969 52.037 -0.006 0.000 0.647 63 A CB -0.579 18.413 19.000 -0.014 0.000 0.821 63 A HN 0.661 nan 8.150 nan 0.000 0.457 64 T N -0.602 113.954 114.554 0.004 0.000 2.770 64 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 64 T C 1.864 176.611 174.700 0.078 0.000 1.039 64 T CA 1.389 63.499 62.100 0.018 0.000 1.142 64 T CB -0.660 68.196 68.868 -0.019 0.000 0.868 64 T HN 0.198 nan 8.240 nan 0.000 0.435 65 V N 2.211 122.173 119.914 0.079 0.000 2.392 65 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 65 V C 2.976 179.145 176.094 0.125 0.000 1.059 65 V CA 1.591 63.977 62.300 0.143 0.000 1.051 65 V CB -1.500 30.381 31.823 0.097 0.000 0.658 65 V HN 0.546 nan 8.190 nan 0.000 0.455 66 A N 0.363 123.221 122.820 0.064 0.000 1.851 66 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 66 A C 2.049 179.655 177.584 0.036 0.000 1.195 66 A CA 2.180 54.236 52.037 0.032 0.000 0.622 66 A CB -0.859 18.149 19.000 0.012 0.000 0.831 66 A HN 0.501 nan 8.150 nan 0.000 0.444 67 D N -1.246 119.186 120.400 0.052 0.000 2.133 67 D HA -0.150 4.489 4.640 -0.000 0.000 0.195 67 D C 1.595 177.956 176.300 0.103 0.000 0.997 67 D CA 1.403 55.434 54.000 0.052 0.000 0.840 67 D CB -0.405 40.425 40.800 0.051 0.000 0.947 67 D HN 0.424 nan 8.370 nan 0.000 0.452 68 F N 1.238 121.177 119.950 -0.018 0.000 2.039 68 F HA -0.065 4.461 4.527 -0.000 0.000 0.294 68 F C 2.231 178.025 175.800 -0.011 0.000 1.130 68 F CA 1.018 59.016 58.000 -0.004 0.000 1.189 68 F CB -0.810 38.197 39.000 0.012 0.000 0.983 68 F HN -0.123 nan 8.300 nan 0.000 0.471 69 L N -0.322 120.765 121.223 -0.227 0.000 2.051 69 L HA -0.317 4.022 4.340 -0.000 0.000 0.214 69 L C 2.808 179.548 176.870 -0.217 0.000 1.076 69 L CA 1.851 56.508 54.840 -0.305 0.000 0.758 69 L CB -0.993 40.990 42.059 -0.126 0.000 0.890 69 L HN 0.361 nan 8.230 nan 0.000 0.433 70 S N -0.298 115.326 115.700 -0.127 0.000 2.348 70 S HA -0.201 4.269 4.470 -0.000 0.000 0.221 70 S C 2.032 176.530 174.600 -0.169 0.000 1.033 70 S CA 1.322 59.453 58.200 -0.115 0.000 1.010 70 S CB -0.165 62.990 63.200 -0.074 0.000 0.891 70 S HN 0.457 nan 8.310 nan 0.000 0.442 71 A N 0.608 123.318 122.820 -0.184 0.000 2.178 71 A HA 0.154 4.473 4.320 -0.000 0.000 0.218 71 A C 2.104 179.487 177.584 -0.336 0.000 1.157 71 A CA 0.929 52.781 52.037 -0.309 0.000 0.689 71 A CB -0.576 18.302 19.000 -0.205 0.000 0.787 71 A HN 0.596 nan 8.150 nan 0.000 0.465 72 L N -1.164 119.912 121.223 -0.244 0.000 2.131 72 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 72 L C 2.466 179.258 176.870 -0.129 0.000 1.087 72 L CA 0.656 55.392 54.840 -0.174 0.000 0.767 72 L CB -0.335 41.562 42.059 -0.271 0.000 0.917 72 L HN 0.232 nan 8.230 nan 0.000 0.441 73 V N -0.226 119.606 119.914 -0.136 0.000 2.261 73 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 73 V C 2.635 178.680 176.094 -0.083 0.000 1.047 73 V CA 1.848 64.099 62.300 -0.081 0.000 1.015 73 V CB -0.674 31.110 31.823 -0.065 0.000 0.642 73 V HN 0.437 nan 8.190 nan 0.000 0.446 74 R N -0.659 119.748 120.500 -0.155 0.000 2.122 74 R HA -0.233 4.107 4.340 -0.000 0.000 0.236 74 R C 2.348 178.584 176.300 -0.107 0.000 1.129 74 R CA 2.614 58.601 56.100 -0.189 0.000 0.925 74 R CB -0.565 29.509 30.300 -0.376 0.000 0.850 74 R HN 0.625 nan 8.270 nan 0.000 0.431 75 Y N -0.951 119.320 120.300 -0.049 0.000 2.497 75 Y HA -0.056 4.494 4.550 -0.000 0.000 0.292 75 Y C 2.331 178.160 175.900 -0.119 0.000 1.137 75 Y CA 0.059 58.121 58.100 -0.063 0.000 1.285 75 Y CB -0.061 38.369 38.460 -0.050 0.000 0.991 75 Y HN 0.371 nan 8.280 nan 0.000 0.556 76 G N 0.400 109.189 108.800 -0.017 0.000 2.394 76 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.214 76 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.214 76 G C 1.538 176.271 174.900 -0.279 0.000 1.176 76 G CA 0.652 45.631 45.100 -0.202 0.000 0.786 76 G HN 0.340 nan 8.290 nan 0.000 0.533 77 I N 1.553 122.100 120.570 -0.038 0.000 2.315 77 I HA -0.103 4.066 4.170 -0.000 0.000 0.248 77 I C 2.634 178.808 176.117 0.096 0.000 1.117 77 I CA 0.992 62.368 61.300 0.128 0.000 1.404 77 I CB -0.121 37.956 38.000 0.128 0.000 1.071 77 I HN 0.340 nan 8.210 nan 0.000 0.419 78 I N -1.246 119.353 120.570 0.049 0.000 3.111 78 I HA 0.002 4.171 4.170 -0.000 0.000 0.272 78 I C 2.416 178.546 176.117 0.020 0.000 1.268 78 I CA 0.999 62.336 61.300 0.060 0.000 1.467 78 I CB -0.301 37.750 38.000 0.086 0.000 1.087 78 I HN 0.007 nan 8.210 nan 0.000 0.467 79 A N 1.609 124.388 122.820 -0.068 0.000 1.897 79 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 79 A C 2.021 179.549 177.584 -0.093 0.000 1.181 79 A CA 1.218 53.173 52.037 -0.137 0.000 0.620 79 A CB -1.078 17.761 19.000 -0.268 0.000 0.821 79 A HN 0.524 nan 8.150 nan 0.000 0.443 80 F N 0.414 120.379 119.950 0.024 0.000 2.146 80 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 80 F C 2.795 178.604 175.800 0.016 0.000 1.096 80 F CA 1.411 59.421 58.000 0.016 0.000 1.275 80 F CB -0.595 38.413 39.000 0.013 0.000 1.008 80 F HN 0.129 nan 8.300 nan 0.000 0.480 81 T N 0.873 115.551 114.554 0.206 0.000 2.720 81 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 81 T C 2.064 176.815 174.700 0.085 0.000 1.037 81 T CA 1.163 63.336 62.100 0.122 0.000 1.144 81 T CB -0.515 68.408 68.868 0.091 0.000 0.864 81 T HN 0.176 nan 8.240 nan 0.000 0.444 82 L N 0.062 121.324 121.223 0.066 0.000 2.131 82 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 82 L C 2.364 179.263 176.870 0.048 0.000 1.092 82 L CA 1.029 55.895 54.840 0.043 0.000 0.759 82 L CB -0.456 41.616 42.059 0.021 0.000 0.903 82 L HN 0.293 nan 8.230 nan 0.000 0.435 83 I N -0.471 120.142 120.570 0.070 0.000 2.202 83 I HA -0.263 3.906 4.170 -0.000 0.000 0.242 83 I C 2.675 178.832 176.117 0.066 0.000 1.091 83 I CA 1.296 62.640 61.300 0.073 0.000 1.368 83 I CB -0.351 37.716 38.000 0.113 0.000 1.058 83 I HN 0.181 nan 8.210 nan 0.000 0.410 84 A N 0.308 123.174 122.820 0.076 0.000 1.970 84 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 84 A C 2.453 180.063 177.584 0.042 0.000 1.170 84 A CA 1.342 53.411 52.037 0.054 0.000 0.645 84 A CB -0.580 18.451 19.000 0.052 0.000 0.816 84 A HN 0.402 nan 8.150 nan 0.000 0.447 85 A N -0.064 122.783 122.820 0.044 0.000 1.872 85 A HA 0.057 4.376 4.320 -0.000 0.000 0.214 85 A C 2.118 179.720 177.584 0.029 0.000 1.187 85 A CA 1.306 53.363 52.037 0.034 0.000 0.614 85 A CB -0.591 18.429 19.000 0.033 0.000 0.826 85 A HN 0.423 nan 8.150 nan 0.000 0.442 86 L N -0.453 120.788 121.223 0.030 0.000 2.083 86 L HA -0.112 4.227 4.340 -0.000 0.000 0.209 86 L C 2.805 179.693 176.870 0.029 0.000 1.083 86 L CA 0.993 55.849 54.840 0.027 0.000 0.752 86 L CB -0.786 41.288 42.059 0.024 0.000 0.899 86 L HN 0.494 nan 8.230 nan 0.000 0.433 87 G N -0.055 108.764 108.800 0.032 0.000 2.475 87 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 87 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 87 G C 1.629 176.548 174.900 0.032 0.000 1.125 87 G CA 0.432 45.551 45.100 0.032 0.000 0.755 87 G HN 0.247 nan 8.290 nan 0.000 0.565 88 R N -0.069 120.450 120.500 0.031 0.000 2.299 88 R HA 0.072 4.412 4.340 -0.000 0.000 0.197 88 R C 0.954 177.278 176.300 0.040 0.000 0.971 88 R CA 0.255 56.375 56.100 0.033 0.000 1.030 88 R CB -0.009 30.308 30.300 0.028 0.000 0.932 88 R HN 0.376 nan 8.270 nan 0.000 0.477 89 V N 0.370 120.306 119.914 0.037 0.000 2.993 89 V HA 0.263 4.383 4.120 -0.000 0.000 0.377 89 V C 0.820 176.944 176.094 0.049 0.000 1.318 89 V CA 0.068 62.395 62.300 0.044 0.000 1.312 89 V CB -0.025 31.815 31.823 0.029 0.000 1.342 89 V HN 0.462 nan 8.190 nan 0.000 0.544 90 G N 1.118 109.947 108.800 0.047 0.000 2.338 90 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.296 90 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.296 90 G C 0.131 175.051 174.900 0.033 0.000 1.040 90 G CA 0.453 45.578 45.100 0.041 0.000 1.004 90 G HN 0.640 nan 8.290 nan 0.000 0.509 91 V N 0.477 120.409 119.914 0.029 0.000 2.615 91 V HA 0.315 4.435 4.120 -0.000 0.000 0.308 91 V C 1.245 177.353 176.094 0.023 0.000 1.257 91 V CA 0.603 62.918 62.300 0.025 0.000 1.454 91 V CB 0.541 32.378 31.823 0.023 0.000 1.537 91 V HN 0.762 nan 8.190 nan 0.000 0.566 92 Q N 1.169 120.982 119.800 0.022 0.000 2.251 92 Q HA -0.406 3.934 4.340 -0.000 0.000 0.218 92 Q C 1.330 177.342 176.000 0.020 0.000 0.840 92 Q CA 2.229 58.043 55.803 0.019 0.000 1.339 92 Q CB -1.543 27.204 28.738 0.015 0.000 1.907 92 Q HN 0.990 nan 8.270 nan 0.000 0.572 93 T N -3.608 110.960 114.554 0.025 0.000 12.353 93 T HA -0.426 3.924 4.350 -0.000 0.000 0.419 93 T C 0.869 175.586 174.700 0.028 0.000 1.442 93 T CA 3.572 65.690 62.100 0.030 0.000 2.386 93 T CB -1.641 67.246 68.868 0.032 0.000 2.853 93 T HN 1.328 nan 8.240 nan 0.000 0.824 94 A N 0.710 123.543 122.820 0.023 0.000 2.255 94 A HA 0.374 4.693 4.320 -0.000 0.000 0.206 94 A C 2.215 179.808 177.584 0.015 0.000 1.193 94 A CA 1.820 53.869 52.037 0.020 0.000 0.794 94 A CB -0.533 18.477 19.000 0.017 0.000 0.794 94 A HN 1.160 nan 8.150 nan 0.000 0.481 95 S N -1.736 113.973 115.700 0.015 0.000 2.497 95 S HA 0.035 4.505 4.470 -0.000 0.000 0.221 95 S C 1.510 176.116 174.600 0.010 0.000 1.037 95 S CA 0.807 59.014 58.200 0.011 0.000 0.920 95 S CB -0.304 62.903 63.200 0.011 0.000 0.800 95 S HN 0.170 nan 8.310 nan 0.000 0.505 96 V N 3.580 123.502 119.914 0.014 0.000 2.323 96 V HA -0.104 4.016 4.120 -0.000 0.000 0.244 96 V C 2.519 178.617 176.094 0.007 0.000 1.041 96 V CA 1.674 63.981 62.300 0.012 0.000 1.025 96 V CB -0.954 30.881 31.823 0.020 0.000 0.656 96 V HN 0.688 nan 8.190 nan 0.000 0.451 97 I N 0.454 121.032 120.570 0.013 0.000 2.248 97 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 97 I C 2.328 178.446 176.117 0.001 0.000 1.107 97 I CA 2.167 63.472 61.300 0.008 0.000 1.373 97 I CB -0.804 37.208 38.000 0.019 0.000 1.055 97 I HN 0.113 nan 8.210 nan 0.000 0.418 98 A N 1.032 123.853 122.820 0.003 0.000 1.855 98 A HA 0.017 4.337 4.320 -0.000 0.000 0.213 98 A C 2.401 179.982 177.584 -0.004 0.000 1.195 98 A CA 1.688 53.725 52.037 0.000 0.000 0.610 98 A CB -1.148 17.854 19.000 0.003 0.000 0.837 98 A HN 0.287 nan 8.150 nan 0.000 0.444 99 V N 0.468 120.380 119.914 -0.004 0.000 2.255 99 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 99 V C 2.605 178.690 176.094 -0.016 0.000 1.051 99 V CA 2.051 64.346 62.300 -0.008 0.000 1.018 99 V CB -0.769 31.050 31.823 -0.006 0.000 0.641 99 V HN 0.554 nan 8.190 nan 0.000 0.445 100 L N 0.085 121.297 121.223 -0.018 0.000 2.083 100 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 100 L C 2.639 179.490 176.870 -0.031 0.000 1.083 100 L CA 1.686 56.508 54.840 -0.030 0.000 0.752 100 L CB -1.276 40.761 42.059 -0.036 0.000 0.899 100 L HN 0.513 nan 8.230 nan 0.000 0.433 101 G N -0.150 108.636 108.800 -0.023 0.000 2.476 101 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 101 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 101 G C 1.757 176.647 174.900 -0.018 0.000 1.164 101 G CA 1.005 46.094 45.100 -0.019 0.000 0.768 101 G HN 0.491 nan 8.290 nan 0.000 0.560 102 A N 1.172 123.983 122.820 -0.016 0.000 1.858 102 A HA 0.262 4.582 4.320 -0.000 0.000 0.216 102 A C 2.882 180.453 177.584 -0.021 0.000 1.190 102 A CA 2.477 54.504 52.037 -0.016 0.000 0.617 102 A CB -1.025 17.967 19.000 -0.013 0.000 0.827 102 A HN 0.927 nan 8.150 nan 0.000 0.443 103 A N -0.388 122.416 122.820 -0.027 0.000 1.859 103 A HA -0.001 4.318 4.320 -0.000 0.000 0.217 103 A C 2.514 180.073 177.584 -0.041 0.000 1.198 103 A CA 2.379 54.395 52.037 -0.036 0.000 0.629 103 A CB -1.658 17.316 19.000 -0.043 0.000 0.830 103 A HN 0.886 nan 8.150 nan 0.000 0.446 104 G N -0.459 108.314 108.800 -0.044 0.000 2.476 104 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 104 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 104 G C 1.501 176.386 174.900 -0.026 0.000 1.164 104 G CA 1.362 46.437 45.100 -0.042 0.000 0.768 104 G HN 0.498 nan 8.290 nan 0.000 0.560 105 L N 0.656 121.867 121.223 -0.020 0.000 2.012 105 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 105 L C 3.003 179.864 176.870 -0.015 0.000 1.073 105 L CA 1.483 56.315 54.840 -0.013 0.000 0.748 105 L CB -0.631 41.422 42.059 -0.011 0.000 0.891 105 L HN 0.102 nan 8.230 nan 0.000 0.431 106 V N -1.375 118.528 119.914 -0.020 0.000 2.295 106 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 106 V C 2.498 178.578 176.094 -0.024 0.000 1.049 106 V CA 1.598 63.886 62.300 -0.021 0.000 1.024 106 V CB -0.420 31.390 31.823 -0.022 0.000 0.648 106 V HN 0.331 nan 8.190 nan 0.000 0.447 107 V N 0.815 120.711 119.914 -0.029 0.000 2.233 107 V HA -0.258 3.861 4.120 -0.000 0.000 0.247 107 V C 2.694 178.777 176.094 -0.019 0.000 1.050 107 V CA 2.398 64.680 62.300 -0.030 0.000 1.010 107 V CB -1.588 30.209 31.823 -0.043 0.000 0.637 107 V HN 0.619 nan 8.190 nan 0.000 0.444 108 G N -0.199 108.594 108.800 -0.011 0.000 2.556 108 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 108 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 108 G C 1.536 176.433 174.900 -0.006 0.000 1.156 108 G CA 1.533 46.634 45.100 0.002 0.000 0.766 108 G HN 0.461 nan 8.290 nan 0.000 0.583 109 L N 0.425 121.640 121.223 -0.012 0.000 2.005 109 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 109 L C 3.493 180.347 176.870 -0.027 0.000 1.072 109 L CA 1.181 56.011 54.840 -0.017 0.000 0.744 109 L CB -0.785 41.264 42.059 -0.017 0.000 0.895 109 L HN 0.336 nan 8.230 nan 0.000 0.433 110 A N 0.069 122.871 122.820 -0.029 0.000 1.917 110 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 110 A C 2.236 179.788 177.584 -0.053 0.000 1.182 110 A CA 1.611 53.625 52.037 -0.039 0.000 0.633 110 A CB -0.608 18.371 19.000 -0.035 0.000 0.819 110 A HN 0.331 nan 8.150 nan 0.000 0.448 111 L N -2.154 119.043 121.223 -0.043 0.000 1.995 111 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 111 L C 2.453 179.281 176.870 -0.069 0.000 1.098 111 L CA 1.560 56.365 54.840 -0.057 0.000 0.762 111 L CB -0.927 41.122 42.059 -0.017 0.000 0.900 111 L HN 0.666 nan 8.230 nan 0.000 0.441 112 Q N -0.424 119.355 119.800 -0.035 0.000 2.755 112 Q HA -0.418 3.922 4.340 -0.000 0.000 0.292 112 Q C 1.687 177.659 176.000 -0.047 0.000 1.270 112 Q CA 2.819 58.605 55.803 -0.028 0.000 1.027 112 Q CB -1.279 27.447 28.738 -0.020 0.000 0.943 112 Q HN 0.663 nan 8.270 nan 0.000 0.713 113 G N -0.583 108.177 108.800 -0.066 0.000 2.679 113 G HA2 -0.399 3.560 3.960 -0.000 0.000 0.222 113 G HA3 -0.399 3.560 3.960 -0.000 0.000 0.222 113 G C 1.375 176.206 174.900 -0.115 0.000 1.164 113 G CA 1.969 47.020 45.100 -0.082 0.000 0.769 113 G HN 0.542 nan 8.290 nan 0.000 0.610 114 S N 0.505 116.075 115.700 -0.216 0.000 2.365 114 S HA -0.189 4.281 4.470 -0.000 0.000 0.221 114 S C 2.224 176.838 174.600 0.022 0.000 1.037 114 S CA 1.431 59.439 58.200 -0.320 0.000 1.060 114 S CB -0.629 62.283 63.200 -0.481 0.000 0.974 114 S HN 0.337 nan 8.310 nan 0.000 0.427 115 L N 1.596 122.823 121.223 0.006 0.000 2.034 115 L HA -0.208 4.132 4.340 -0.000 0.000 0.217 115 L C 2.513 179.377 176.870 -0.010 0.000 1.077 115 L CA 2.264 57.099 54.840 -0.008 0.000 0.769 115 L CB -0.736 41.310 42.059 -0.021 0.000 0.890 115 L HN 0.364 nan 8.230 nan 0.000 0.435 116 S N -0.631 115.069 115.700 0.000 0.000 2.368 116 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 116 S C 1.881 176.501 174.600 0.034 0.000 1.030 116 S CA 1.653 59.857 58.200 0.007 0.000 0.999 116 S CB -0.462 62.739 63.200 0.002 0.000 0.844 116 S HN 0.645 nan 8.310 nan 0.000 0.459 117 N N 1.422 120.170 118.700 0.079 0.000 2.188 117 N HA -0.036 4.704 4.740 -0.000 0.000 0.184 117 N C 1.806 177.412 175.510 0.160 0.000 1.018 117 N CA 1.064 54.203 53.050 0.147 0.000 0.858 117 N CB -0.655 37.975 38.487 0.239 0.000 0.989 117 N HN 0.454 nan 8.380 nan 0.000 0.426 118 L N 0.759 122.090 121.223 0.181 0.000 2.046 118 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 118 L C 2.164 179.000 176.870 -0.056 0.000 1.077 118 L CA 1.240 56.091 54.840 0.018 0.000 0.747 118 L CB -0.253 41.797 42.059 -0.015 0.000 0.896 118 L HN 0.088 nan 8.230 nan 0.000 0.432 119 A N -0.277 122.511 122.820 -0.054 0.000 1.873 119 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 119 A C 2.447 180.025 177.584 -0.009 0.000 1.186 119 A CA 1.502 53.510 52.037 -0.049 0.000 0.616 119 A CB -0.959 18.015 19.000 -0.043 0.000 0.823 119 A HN 0.551 nan 8.150 nan 0.000 0.442 120 A N -0.290 122.534 122.820 0.007 0.000 1.940 120 A HA 0.069 4.388 4.320 -0.000 0.000 0.219 120 A C 2.413 180.004 177.584 0.011 0.000 1.176 120 A CA 2.072 54.118 52.037 0.015 0.000 0.631 120 A CB -1.498 17.520 19.000 0.030 0.000 0.814 120 A HN 0.761 nan 8.150 nan 0.000 0.446 121 G N -0.152 108.649 108.800 0.002 0.000 2.545 121 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.217 121 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.217 121 G C 1.552 176.436 174.900 -0.025 0.000 1.218 121 G CA 1.737 46.825 45.100 -0.020 0.000 0.787 121 G HN 0.363 nan 8.290 nan 0.000 0.571 122 V N 1.317 121.216 119.914 -0.025 0.000 2.220 122 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 122 V C 2.950 179.064 176.094 0.033 0.000 1.056 122 V CA 2.070 64.365 62.300 -0.009 0.000 1.016 122 V CB -0.868 30.954 31.823 -0.000 0.000 0.639 122 V HN 0.393 nan 8.190 nan 0.000 0.446 123 L N -0.840 120.431 121.223 0.080 0.000 2.010 123 L HA -0.295 4.045 4.340 -0.000 0.000 0.219 123 L C 2.508 179.483 176.870 0.175 0.000 1.077 123 L CA 1.909 56.869 54.840 0.200 0.000 0.773 123 L CB -0.742 41.376 42.059 0.099 0.000 0.892 123 L HN 0.323 nan 8.230 nan 0.000 0.436 124 L N -0.494 120.738 121.223 0.016 0.000 2.042 124 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 124 L C 2.585 179.372 176.870 -0.137 0.000 1.076 124 L CA 1.517 56.286 54.840 -0.118 0.000 0.749 124 L CB -0.656 41.292 42.059 -0.185 0.000 0.893 124 L HN 0.305 nan 8.230 nan 0.000 0.432 125 V N -2.173 117.689 119.914 -0.085 0.000 2.667 125 V HA -0.166 3.953 4.120 -0.000 0.000 0.252 125 V C 1.825 177.866 176.094 -0.089 0.000 1.065 125 V CA 1.453 63.700 62.300 -0.089 0.000 1.083 125 V CB -0.540 31.243 31.823 -0.066 0.000 0.692 125 V HN 0.632 nan 8.190 nan 0.000 0.468 126 M N -3.107 116.445 119.600 -0.080 0.000 2.475 126 M HA 0.527 5.007 4.480 -0.000 0.000 0.261 126 M C 0.755 176.799 176.300 -0.428 0.000 1.177 126 M CA 0.677 55.849 55.300 -0.214 0.000 0.979 126 M CB 0.192 32.658 32.600 -0.224 0.000 1.482 126 M HN 0.143 nan 8.290 nan 0.000 0.484 127 F N 0.204 120.098 119.950 -0.093 0.000 2.964 127 F HA 0.410 4.937 4.527 -0.000 0.000 0.371 127 F C 0.255 175.989 175.800 -0.110 0.000 1.026 127 F CA -0.619 57.329 58.000 -0.086 0.000 1.106 127 F CB 0.643 39.595 39.000 -0.079 0.000 1.135 127 F HN 0.060 nan 8.300 nan 0.000 0.557 128 R N 0.442 120.930 120.500 -0.020 0.000 3.301 128 R HA -0.191 4.149 4.340 -0.000 0.000 0.249 128 R C -2.219 174.040 176.300 -0.067 0.000 0.964 128 R CA 0.418 56.457 56.100 -0.102 0.000 0.653 128 R CB -1.557 28.710 30.300 -0.055 0.000 1.043 128 R HN 0.240 nan 8.270 nan 0.000 0.454 129 P HA -0.167 nan 4.420 nan 0.000 0.220 129 P C 0.191 177.537 177.300 0.076 0.000 1.148 129 P CA 1.434 64.525 63.100 -0.015 0.000 0.803 129 P CB 0.010 31.694 31.700 -0.026 0.000 0.782 130 F N -0.514 119.457 119.950 0.034 0.000 2.565 130 F HA 0.678 5.205 4.527 -0.000 0.000 0.313 130 F C -0.058 175.763 175.800 0.034 0.000 1.091 130 F CA -1.836 56.182 58.000 0.031 0.000 0.915 130 F CB 1.383 40.395 39.000 0.021 0.000 1.208 130 F HN -0.284 nan 8.300 nan 0.000 0.453 131 R N 2.326 122.961 120.500 0.226 0.000 2.828 131 R HA 0.877 5.217 4.340 -0.000 0.000 0.264 131 R C -0.695 175.745 176.300 0.232 0.000 1.022 131 R CA -0.875 55.316 56.100 0.150 0.000 1.021 131 R CB 1.494 31.840 30.300 0.077 0.000 1.163 131 R HN 1.001 nan 8.270 nan 0.000 0.494 132 A N 0.588 123.508 122.820 0.167 0.000 2.566 132 A HA 0.354 4.674 4.320 -0.000 0.000 0.245 132 A C 1.324 178.976 177.584 0.112 0.000 1.056 132 A CA 0.971 53.093 52.037 0.141 0.000 0.757 132 A CB -0.871 18.185 19.000 0.092 0.000 0.979 132 A HN 1.312 nan 8.150 nan 0.000 0.508 133 G N 1.756 110.618 108.800 0.104 0.000 2.213 133 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 133 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 133 G C 0.051 175.015 174.900 0.108 0.000 0.992 133 G CA 0.302 45.456 45.100 0.089 0.000 0.632 133 G HN 0.846 nan 8.290 nan 0.000 0.511 134 E N -0.284 119.995 120.200 0.131 0.000 2.343 134 E HA 0.486 4.836 4.350 -0.000 0.000 0.269 134 E C -0.721 175.970 176.600 0.152 0.000 1.047 134 E CA -0.815 55.677 56.400 0.153 0.000 0.874 134 E CB 1.129 30.935 29.700 0.176 0.000 1.033 134 E HN 0.267 nan 8.360 nan 0.000 0.409 135 Y N 2.764 123.100 120.300 0.061 0.000 2.327 135 Y HA 0.334 4.884 4.550 -0.000 0.000 0.336 135 Y C -0.508 175.490 175.900 0.164 0.000 1.035 135 Y CA -0.491 57.633 58.100 0.040 0.000 1.165 135 Y CB 0.543 38.987 38.460 -0.028 0.000 1.181 135 Y HN 0.248 nan 8.280 nan 0.000 0.494 136 V N 2.960 122.672 119.914 -0.336 0.000 3.049 136 V HA 0.497 4.616 4.120 -0.000 0.000 0.309 136 V C -1.449 174.494 176.094 -0.252 0.000 1.148 136 V CA -1.018 61.188 62.300 -0.156 0.000 0.990 136 V CB 2.161 33.831 31.823 -0.255 0.000 1.039 136 V HN 0.718 nan 8.190 nan 0.000 0.430 137 D N 2.904 123.264 120.400 -0.066 0.000 2.414 137 D HA 0.423 5.063 4.640 -0.000 0.000 0.232 137 D C -0.539 175.706 176.300 -0.091 0.000 1.070 137 D CA -0.277 53.686 54.000 -0.062 0.000 0.839 137 D CB 1.599 42.444 40.800 0.076 0.000 1.079 137 D HN 0.708 nan 8.370 nan 0.000 0.521 138 L N 3.644 124.796 121.223 -0.119 0.000 2.701 138 L HA 0.385 4.724 4.340 -0.000 0.000 0.237 138 L C 0.987 177.825 176.870 -0.052 0.000 1.204 138 L CA -0.732 54.056 54.840 -0.088 0.000 1.109 138 L CB 0.576 42.560 42.059 -0.126 0.000 1.409 138 L HN 0.664 nan 8.230 nan 0.000 0.428 139 G N 0.416 109.194 108.800 -0.037 0.000 2.531 139 G HA2 0.003 3.962 3.960 -0.000 0.000 0.283 139 G HA3 0.003 3.962 3.960 -0.000 0.000 0.283 139 G C 0.823 175.709 174.900 -0.023 0.000 1.068 139 G CA 0.257 45.343 45.100 -0.024 0.000 1.273 139 G HN 0.968 nan 8.290 nan 0.000 0.532 140 G N -1.867 106.921 108.800 -0.019 0.000 2.454 140 G HA2 0.032 3.992 3.960 -0.000 0.000 0.225 140 G HA3 0.032 3.992 3.960 -0.000 0.000 0.225 140 G C 1.126 176.013 174.900 -0.022 0.000 1.138 140 G CA 1.208 46.299 45.100 -0.015 0.000 0.667 140 G HN 2.377 nan 8.290 nan 0.000 0.512 141 V N -0.955 118.936 119.914 -0.040 0.000 2.539 141 V HA 0.946 5.066 4.120 -0.000 0.000 0.292 141 V C 0.200 176.233 176.094 -0.102 0.000 1.045 141 V CA -0.037 62.228 62.300 -0.058 0.000 0.945 141 V CB 1.472 33.261 31.823 -0.057 0.000 0.993 141 V HN 2.089 nan 8.190 nan 0.000 0.464 142 A N 2.657 125.397 122.820 -0.134 0.000 2.455 142 A HA 1.045 5.365 4.320 -0.000 0.000 0.300 142 A C -0.052 177.318 177.584 -0.356 0.000 1.040 142 A CA 0.015 51.876 52.037 -0.294 0.000 0.697 142 A CB 1.659 20.491 19.000 -0.282 0.000 1.265 142 A HN 2.087 nan 8.150 nan 0.000 0.407 143 G N -0.336 108.132 108.800 -0.552 0.000 2.550 143 G HA2 0.577 4.536 3.960 -0.000 0.000 0.293 143 G HA3 0.577 4.536 3.960 -0.000 0.000 0.293 143 G C -0.917 173.827 174.900 -0.260 0.000 1.402 143 G CA -0.307 44.630 45.100 -0.272 0.000 0.784 143 G HN 0.809 nan 8.290 nan 0.000 0.482 144 T N 0.809 115.400 114.554 0.063 0.000 2.780 144 T HA 0.445 4.795 4.350 -0.000 0.000 0.294 144 T C 0.581 175.275 174.700 -0.009 0.000 0.949 144 T CA -0.252 61.904 62.100 0.093 0.000 1.074 144 T CB 1.531 70.487 68.868 0.147 0.000 0.910 144 T HN 0.440 nan 8.240 nan 0.000 0.501 145 V N 4.993 124.885 119.914 -0.038 0.000 2.637 145 V HA 0.121 4.241 4.120 -0.000 0.000 0.296 145 V C 1.123 177.237 176.094 0.035 0.000 1.046 145 V CA 0.242 62.518 62.300 -0.041 0.000 1.066 145 V CB 0.644 32.453 31.823 -0.024 0.000 0.968 145 V HN 0.819 nan 8.190 nan 0.000 0.483 146 L N 3.110 124.355 121.223 0.037 0.000 2.453 146 L HA 0.306 4.646 4.340 -0.000 0.000 0.190 146 L C 0.545 177.453 176.870 0.064 0.000 1.093 146 L CA 0.568 55.436 54.840 0.046 0.000 0.834 146 L CB 0.393 42.471 42.059 0.030 0.000 1.090 146 L HN 0.793 nan 8.230 nan 0.000 0.489 147 S N -0.960 114.784 115.700 0.074 0.000 2.563 147 S HA 0.474 4.943 4.470 -0.000 0.000 0.279 147 S C -1.012 173.641 174.600 0.089 0.000 1.155 147 S CA -0.819 57.425 58.200 0.073 0.000 0.928 147 S CB 1.672 64.897 63.200 0.042 0.000 1.107 147 S HN -0.168 nan 8.310 nan 0.000 0.462 148 V N 3.342 123.312 119.914 0.093 0.000 2.364 148 V HA 0.485 4.605 4.120 -0.000 0.000 0.272 148 V C -0.141 175.967 176.094 0.024 0.000 1.036 148 V CA -0.096 62.256 62.300 0.086 0.000 0.880 148 V CB 0.795 32.664 31.823 0.076 0.000 0.991 148 V HN 0.944 nan 8.190 nan 0.000 0.460 149 Q N 2.274 122.081 119.800 0.011 0.000 2.378 149 Q HA 0.527 4.867 4.340 -0.000 0.000 0.276 149 Q C 1.276 177.211 176.000 -0.109 0.000 1.083 149 Q CA -0.859 54.917 55.803 -0.045 0.000 0.856 149 Q CB 2.099 30.816 28.738 -0.034 0.000 1.383 149 Q HN 0.595 nan 8.270 nan 0.000 0.458 150 I N -0.131 120.294 120.570 -0.241 0.000 2.404 150 I HA -0.431 3.739 4.170 -0.000 0.000 0.236 150 I C 0.445 176.266 176.117 -0.493 0.000 0.953 150 I CA 2.049 63.041 61.300 -0.512 0.000 1.253 150 I CB 0.076 37.541 38.000 -0.893 0.000 0.960 150 I HN 0.667 nan 8.210 nan 0.000 0.402 151 F N -0.155 119.792 119.950 -0.004 0.000 2.740 151 F HA 0.266 4.792 4.527 -0.000 0.000 0.304 151 F C 0.815 176.619 175.800 0.007 0.000 1.098 151 F CA 0.194 58.191 58.000 -0.005 0.000 1.258 151 F CB -0.156 38.840 39.000 -0.008 0.000 1.061 151 F HN 0.051 nan 8.300 nan 0.000 0.598 152 S N -1.151 114.644 115.700 0.158 0.000 2.546 152 S HA 0.689 5.159 4.470 -0.000 0.000 0.274 152 S C -0.597 174.053 174.600 0.084 0.000 1.121 152 S CA -0.692 57.579 58.200 0.119 0.000 0.887 152 S CB 2.108 65.380 63.200 0.120 0.000 1.094 152 S HN -0.102 nan 8.310 nan 0.000 0.474 153 T N 2.264 116.869 114.554 0.085 0.000 2.888 153 T HA 0.710 5.060 4.350 -0.000 0.000 0.284 153 T C -0.624 174.103 174.700 0.045 0.000 1.017 153 T CA -0.490 61.664 62.100 0.089 0.000 1.022 153 T CB 1.559 70.517 68.868 0.151 0.000 1.013 153 T HN 0.707 nan 8.240 nan 0.000 0.465 154 T N 3.959 118.535 114.554 0.037 0.000 2.792 154 T HA 0.656 5.006 4.350 -0.000 0.000 0.280 154 T C -0.147 174.546 174.700 -0.011 0.000 0.990 154 T CA -0.796 61.312 62.100 0.013 0.000 0.960 154 T CB 0.681 69.562 68.868 0.022 0.000 0.939 154 T HN 0.650 nan 8.240 nan 0.000 0.439 155 M N 1.200 120.778 119.600 -0.036 0.000 2.658 155 M HA 0.701 5.180 4.480 -0.000 0.000 0.295 155 M C -0.799 175.484 176.300 -0.029 0.000 1.248 155 M CA -1.161 54.105 55.300 -0.056 0.000 0.843 155 M CB 2.587 35.110 32.600 -0.128 0.000 1.749 155 M HN 0.256 nan 8.290 nan 0.000 0.464 156 R N 1.638 122.132 120.500 -0.011 0.000 2.409 156 R HA 0.418 4.758 4.340 -0.000 0.000 0.313 156 R C -0.923 175.395 176.300 0.031 0.000 0.953 156 R CA -0.265 55.841 56.100 0.010 0.000 0.849 156 R CB 1.633 31.945 30.300 0.020 0.000 1.171 156 R HN 1.011 nan 8.270 nan 0.000 0.458 157 T N 1.245 115.813 114.554 0.023 0.000 2.926 157 T HA 0.110 4.460 4.350 -0.000 0.000 0.307 157 T C 1.631 176.367 174.700 0.061 0.000 1.059 157 T CA 0.061 62.189 62.100 0.047 0.000 1.122 157 T CB 1.528 70.408 68.868 0.020 0.000 0.972 157 T HN 0.637 nan 8.240 nan 0.000 0.545 158 A N 2.606 125.481 122.820 0.091 0.000 2.009 158 A HA -0.223 4.097 4.320 -0.000 0.000 0.222 158 A C 1.858 179.442 177.584 0.001 0.000 1.175 158 A CA 2.389 54.436 52.037 0.018 0.000 0.651 158 A CB -1.160 17.811 19.000 -0.049 0.000 0.815 158 A HN 1.085 nan 8.150 nan 0.000 0.459 159 D N -4.420 115.985 120.400 0.008 0.000 2.360 159 D HA 0.369 5.008 4.640 -0.000 0.000 0.210 159 D C 1.052 177.354 176.300 0.005 0.000 1.047 159 D CA 1.045 55.047 54.000 0.002 0.000 0.854 159 D CB 0.112 40.912 40.800 0.001 0.000 0.936 159 D HN 0.740 nan 8.370 nan 0.000 0.514 160 G N -0.142 108.663 108.800 0.009 0.000 2.205 160 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.180 160 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.180 160 G C 0.014 174.917 174.900 0.006 0.000 1.004 160 G CA -0.340 44.764 45.100 0.008 0.000 0.670 160 G HN 0.329 nan 8.290 nan 0.000 0.496 161 K N 0.499 120.902 120.400 0.005 0.000 2.295 161 K HA 0.501 4.821 4.320 -0.000 0.000 0.270 161 K C 0.087 176.688 176.600 0.002 0.000 1.011 161 K CA -0.162 56.127 56.287 0.002 0.000 0.953 161 K CB 1.047 33.547 32.500 -0.000 0.000 0.956 161 K HN 0.062 nan 8.250 nan 0.000 0.477 162 I N 3.533 124.103 120.570 0.000 0.000 2.377 162 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 162 I C 0.105 176.218 176.117 -0.006 0.000 0.987 162 I CA -0.602 60.697 61.300 -0.002 0.000 1.185 162 I CB 1.152 39.154 38.000 0.003 0.000 1.341 162 I HN 0.493 nan 8.210 nan 0.000 0.455 163 I N 6.104 126.666 120.570 -0.014 0.000 2.474 163 I HA 0.393 4.562 4.170 -0.000 0.000 0.294 163 I C -0.537 175.572 176.117 -0.013 0.000 1.005 163 I CA -0.865 60.424 61.300 -0.017 0.000 1.113 163 I CB 2.368 40.349 38.000 -0.032 0.000 1.289 163 I HN 0.081 nan 8.210 nan 0.000 0.436 164 V N 7.310 127.222 119.914 -0.003 0.000 2.326 164 V HA 0.444 4.564 4.120 -0.000 0.000 0.281 164 V C -0.036 176.064 176.094 0.010 0.000 1.015 164 V CA -0.350 61.956 62.300 0.009 0.000 0.823 164 V CB 1.222 33.057 31.823 0.019 0.000 1.009 164 V HN 0.454 nan 8.190 nan 0.000 0.436 165 I N 7.007 127.584 120.570 0.013 0.000 2.412 165 I HA 0.438 4.608 4.170 -0.000 0.000 0.296 165 I C -2.448 173.694 176.117 0.043 0.000 0.987 165 I CA -2.319 58.990 61.300 0.016 0.000 1.180 165 I CB 2.408 40.407 38.000 -0.001 0.000 1.340 165 I HN 0.381 nan 8.210 nan 0.000 0.455 166 P HA 0.173 nan 4.420 nan 0.000 0.276 166 P C -0.090 177.253 177.300 0.072 0.000 1.235 166 P CA -0.223 62.914 63.100 0.061 0.000 0.772 166 P CB 0.509 32.231 31.700 0.037 0.000 0.871 167 N N 2.707 121.464 118.700 0.096 0.000 2.091 167 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 167 N C 2.069 177.621 175.510 0.069 0.000 1.021 167 N CA 2.075 55.181 53.050 0.092 0.000 0.862 167 N CB -1.027 37.514 38.487 0.089 0.000 1.018 167 N HN 0.574 nan 8.380 nan 0.000 0.429 168 G N 0.900 109.736 108.800 0.059 0.000 2.446 168 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 168 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 168 G C 1.534 176.451 174.900 0.028 0.000 1.168 168 G CA 0.898 46.020 45.100 0.036 0.000 0.771 168 G HN 0.334 nan 8.290 nan 0.000 0.551 169 K N 0.063 120.480 120.400 0.029 0.000 2.026 169 K HA -0.014 4.305 4.320 -0.000 0.000 0.208 169 K C 2.535 179.151 176.600 0.027 0.000 1.048 169 K CA 1.052 57.351 56.287 0.020 0.000 0.929 169 K CB -0.266 32.243 32.500 0.015 0.000 0.713 169 K HN 0.367 nan 8.250 nan 0.000 0.439 170 I N 0.713 121.311 120.570 0.048 0.000 2.163 170 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 170 I C 2.352 178.508 176.117 0.065 0.000 1.085 170 I CA 0.977 62.321 61.300 0.073 0.000 1.347 170 I CB -0.239 37.846 38.000 0.142 0.000 1.044 170 I HN 0.204 nan 8.210 nan 0.000 0.408 171 I N 0.743 121.341 120.570 0.048 0.000 2.676 171 I HA -0.115 4.055 4.170 -0.000 0.000 0.259 171 I C 2.081 178.197 176.117 -0.003 0.000 1.194 171 I CA 1.015 62.325 61.300 0.018 0.000 1.473 171 I CB -0.253 37.749 38.000 0.004 0.000 1.096 171 I HN 0.105 nan 8.210 nan 0.000 0.443 172 A N -0.653 122.168 122.820 0.003 0.000 2.387 172 A HA 0.665 4.985 4.320 -0.000 0.000 0.234 172 A C 1.097 178.677 177.584 -0.005 0.000 1.253 172 A CA 0.297 52.330 52.037 -0.007 0.000 0.894 172 A CB -0.697 18.300 19.000 -0.005 0.000 0.963 172 A HN 0.341 nan 8.150 nan 0.000 0.508 173 G N -0.565 108.236 108.800 0.002 0.000 2.568 173 G HA2 0.462 4.421 3.960 -0.000 0.000 0.313 173 G HA3 0.462 4.421 3.960 -0.000 0.000 0.313 173 G C -0.875 174.024 174.900 -0.001 0.000 1.227 173 G CA -0.770 44.329 45.100 -0.001 0.000 0.979 173 G HN 0.126 nan 8.290 nan 0.000 0.486 174 N N -0.435 118.260 118.700 -0.008 0.000 2.441 174 N HA 0.166 4.906 4.740 -0.000 0.000 0.251 174 N C -0.208 175.301 175.510 -0.002 0.000 1.242 174 N CA 0.238 53.282 53.050 -0.012 0.000 0.898 174 N CB 1.043 39.516 38.487 -0.022 0.000 1.100 174 N HN 0.277 nan 8.380 nan 0.000 0.443 175 I N 2.699 123.273 120.570 0.007 0.000 2.390 175 I HA 0.312 4.481 4.170 -0.000 0.000 0.283 175 I C -0.088 176.020 176.117 -0.015 0.000 1.016 175 I CA -0.517 60.801 61.300 0.031 0.000 1.151 175 I CB 0.765 38.836 38.000 0.119 0.000 1.293 175 I HN 0.224 nan 8.210 nan 0.000 0.458 176 I N 6.266 126.796 120.570 -0.067 0.000 2.325 176 I HA 0.202 4.371 4.170 -0.000 0.000 0.291 176 I C 0.204 176.220 176.117 -0.168 0.000 1.019 176 I CA -0.118 61.082 61.300 -0.166 0.000 1.302 176 I CB 0.744 38.598 38.000 -0.242 0.000 1.401 176 I HN 0.526 nan 8.210 nan 0.000 0.485 177 N N 6.458 125.063 118.700 -0.158 0.000 2.518 177 N HA 0.244 4.984 4.740 -0.000 0.000 0.254 177 N C 0.256 175.721 175.510 -0.075 0.000 0.979 177 N CA -0.340 52.689 53.050 -0.035 0.000 0.930 177 N CB 0.888 39.409 38.487 0.056 0.000 1.152 177 N HN 0.357 nan 8.380 nan 0.000 0.505 178 F N 1.104 121.096 119.950 0.070 0.000 2.407 178 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 178 F C 2.032 177.883 175.800 0.086 0.000 1.097 178 F CA 0.699 58.758 58.000 0.098 0.000 1.422 178 F CB 0.441 39.564 39.000 0.204 0.000 1.067 178 F HN 0.426 nan 8.300 nan 0.000 0.539 179 S N -1.470 114.375 115.700 0.242 0.000 2.520 179 S HA 0.101 4.571 4.470 -0.000 0.000 0.219 179 S C 1.784 176.458 174.600 0.123 0.000 1.028 179 S CA -0.326 57.980 58.200 0.177 0.000 0.921 179 S CB 0.225 63.532 63.200 0.179 0.000 0.844 179 S HN 0.199 nan 8.310 nan 0.000 0.495 180 R N 1.528 122.092 120.500 0.108 0.000 2.115 180 R HA 0.090 4.430 4.340 -0.000 0.000 0.226 180 R C 0.420 176.764 176.300 0.072 0.000 1.100 180 R CA 0.815 56.965 56.100 0.084 0.000 0.980 180 R CB 0.128 30.474 30.300 0.076 0.000 0.875 180 R HN 0.161 nan 8.270 nan 0.000 0.445 181 E N 0.194 120.441 120.200 0.077 0.000 2.313 181 E HA 0.048 4.398 4.350 -0.000 0.000 0.276 181 E C -1.742 174.913 176.600 0.092 0.000 1.031 181 E CA -1.851 54.598 56.400 0.081 0.000 0.857 181 E CB 1.328 31.085 29.700 0.095 0.000 1.040 181 E HN 0.001 nan 8.360 nan 0.000 0.408 182 P HA 0.029 nan 4.420 nan 0.000 0.239 182 P C -0.317 177.044 177.300 0.101 0.000 1.188 182 P CA 0.220 63.366 63.100 0.078 0.000 0.794 182 P CB 0.554 32.288 31.700 0.055 0.000 0.937 183 V N 0.087 120.088 119.914 0.144 0.000 2.638 183 V HA 0.531 4.651 4.120 -0.000 0.000 0.306 183 V C -0.795 175.528 176.094 0.382 0.000 1.052 183 V CA -0.876 61.556 62.300 0.220 0.000 0.885 183 V CB 2.544 34.474 31.823 0.179 0.000 0.999 183 V HN -0.092 nan 8.190 nan 0.000 0.424 184 R N 4.083 124.781 120.500 0.329 0.000 2.885 184 R HA 0.686 5.026 4.340 -0.000 0.000 0.260 184 R C -1.231 174.921 176.300 -0.246 0.000 1.107 184 R CA -1.089 55.087 56.100 0.125 0.000 0.978 184 R CB 1.974 32.290 30.300 0.027 0.000 1.227 184 R HN 0.608 nan 8.270 nan 0.000 0.473 185 R N 1.708 121.801 120.500 -0.679 0.000 2.502 185 R HA 0.287 4.626 4.340 -0.000 0.000 0.298 185 R C -1.425 174.533 176.300 -0.568 0.000 1.018 185 R CA -0.488 55.016 56.100 -0.994 0.000 0.899 185 R CB 1.094 30.114 30.300 -2.132 0.000 1.181 185 R HN 0.668 nan 8.270 nan 0.000 0.444 186 N N 2.410 120.852 118.700 -0.430 0.000 2.530 186 N HA 0.077 4.816 4.740 -0.000 0.000 0.277 186 N C -0.712 174.521 175.510 -0.461 0.000 1.168 186 N CA 0.102 52.898 53.050 -0.423 0.000 0.979 186 N CB 1.488 39.698 38.487 -0.461 0.000 1.141 186 N HN 0.547 nan 8.380 nan 0.000 0.459 187 E N 2.008 121.933 120.200 -0.457 0.000 2.244 187 E HA 0.255 4.604 4.350 -0.000 0.000 0.260 187 E C -1.294 175.098 176.600 -0.346 0.000 0.884 187 E CA -0.454 55.759 56.400 -0.312 0.000 0.777 187 E CB 0.621 30.224 29.700 -0.162 0.000 1.197 187 E HN 0.294 nan 8.360 nan 0.000 0.416 188 F N 4.071 124.033 119.950 0.020 0.000 2.404 188 F HA 0.451 4.978 4.527 -0.000 0.000 0.339 188 F C 0.479 176.297 175.800 0.030 0.000 1.105 188 F CA -0.682 57.320 58.000 0.004 0.000 1.087 188 F CB 1.054 39.993 39.000 -0.102 0.000 1.143 188 F HN 0.332 nan 8.300 nan 0.000 0.491 189 I N 4.615 125.316 120.570 0.218 0.000 2.382 189 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 189 I C -1.078 175.133 176.117 0.157 0.000 1.007 189 I CA -0.569 60.830 61.300 0.166 0.000 1.142 189 I CB 1.161 39.228 38.000 0.112 0.000 1.289 189 I HN 0.393 nan 8.210 nan 0.000 0.453 190 I N 5.809 126.491 120.570 0.186 0.000 2.404 190 I HA 0.457 4.627 4.170 -0.000 0.000 0.293 190 I C 0.590 176.883 176.117 0.294 0.000 0.992 190 I CA -0.178 61.234 61.300 0.187 0.000 1.149 190 I CB 1.831 39.917 38.000 0.143 0.000 1.315 190 I HN 0.467 nan 8.210 nan 0.000 0.446 191 G N 5.746 114.715 108.800 0.282 0.000 2.368 191 G HA2 0.633 4.593 3.960 -0.000 0.000 0.320 191 G HA3 0.633 4.593 3.960 -0.000 0.000 0.320 191 G C -0.690 174.440 174.900 0.383 0.000 1.158 191 G CA -0.472 44.800 45.100 0.287 0.000 0.912 191 G HN 0.593 nan 8.290 nan 0.000 0.456 192 V N 0.081 120.190 119.914 0.326 0.000 3.126 192 V HA 0.938 5.058 4.120 -0.000 0.000 0.314 192 V C 0.511 176.685 176.094 0.134 0.000 1.138 192 V CA -0.939 61.496 62.300 0.224 0.000 1.034 192 V CB 1.359 33.287 31.823 0.174 0.000 1.075 192 V HN 1.246 nan 8.190 nan 0.000 0.442 193 A N 0.665 123.533 122.820 0.079 0.000 2.425 193 A HA 0.479 4.798 4.320 -0.000 0.000 0.242 193 A C 0.408 178.061 177.584 0.115 0.000 1.077 193 A CA 0.016 52.120 52.037 0.112 0.000 0.781 193 A CB -0.317 18.722 19.000 0.065 0.000 1.020 193 A HN 1.012 nan 8.150 nan 0.000 0.494 194 Y N 0.525 120.847 120.300 0.037 0.000 2.274 194 Y HA -0.177 4.372 4.550 -0.000 0.000 0.290 194 Y C 1.969 177.881 175.900 0.021 0.000 1.145 194 Y CA 2.333 60.452 58.100 0.032 0.000 1.203 194 Y CB 0.057 38.529 38.460 0.021 0.000 0.984 194 Y HN 0.791 nan 8.280 nan 0.000 0.533 195 D N -1.330 119.158 120.400 0.146 0.000 2.325 195 D HA 0.016 4.656 4.640 -0.000 0.000 0.234 195 D C 0.005 176.316 176.300 0.017 0.000 1.122 195 D CA 0.143 54.186 54.000 0.070 0.000 0.850 195 D CB -0.321 40.508 40.800 0.049 0.000 0.921 195 D HN 0.028 nan 8.370 nan 0.000 0.513 196 S N 0.698 116.401 115.700 0.006 0.000 2.584 196 S HA 0.051 4.521 4.470 -0.000 0.000 0.273 196 S C -0.041 174.537 174.600 -0.037 0.000 1.311 196 S CA -0.676 57.494 58.200 -0.050 0.000 1.034 196 S CB 1.511 64.662 63.200 -0.082 0.000 0.939 196 S HN 0.200 nan 8.310 nan 0.000 0.513 197 D N 2.167 122.520 120.400 -0.078 0.000 2.358 197 D HA 0.028 4.667 4.640 -0.000 0.000 0.258 197 D C 1.220 177.494 176.300 -0.044 0.000 1.223 197 D CA -0.355 53.611 54.000 -0.056 0.000 0.886 197 D CB 0.400 41.153 40.800 -0.079 0.000 1.120 197 D HN 0.242 nan 8.370 nan 0.000 0.482 198 I N 3.391 123.981 120.570 0.032 0.000 2.163 198 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 198 I C 1.750 177.898 176.117 0.053 0.000 1.085 198 I CA 0.987 62.366 61.300 0.132 0.000 1.347 198 I CB -0.853 37.228 38.000 0.135 0.000 1.044 198 I HN 0.425 nan 8.210 nan 0.000 0.408 199 D N 0.479 120.884 120.400 0.008 0.000 2.117 199 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 199 D C 2.209 178.465 176.300 -0.073 0.000 0.987 199 D CA 1.030 55.020 54.000 -0.017 0.000 0.829 199 D CB -0.125 40.666 40.800 -0.014 0.000 0.961 199 D HN 0.453 nan 8.370 nan 0.000 0.460 200 Q N 0.447 120.180 119.800 -0.112 0.000 2.084 200 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 200 Q C 2.228 178.073 176.000 -0.258 0.000 0.978 200 Q CA 0.925 56.628 55.803 -0.167 0.000 0.844 200 Q CB 0.147 28.774 28.738 -0.185 0.000 0.898 200 Q HN 0.062 nan 8.270 nan 0.000 0.426 201 V N 1.471 121.170 119.914 -0.359 0.000 2.255 201 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 201 V C 2.264 178.130 176.094 -0.380 0.000 1.051 201 V CA 2.091 64.055 62.300 -0.561 0.000 1.018 201 V CB -0.496 30.750 31.823 -0.960 0.000 0.641 201 V HN 0.359 nan 8.190 nan 0.000 0.445 202 K N -0.453 119.781 120.400 -0.277 0.000 2.063 202 K HA -0.293 4.027 4.320 -0.000 0.000 0.208 202 K C 2.250 178.812 176.600 -0.063 0.000 1.048 202 K CA 1.960 58.184 56.287 -0.105 0.000 0.928 202 K CB -0.210 32.296 32.500 0.009 0.000 0.713 202 K HN 0.404 nan 8.250 nan 0.000 0.442 203 Q N 1.256 121.011 119.800 -0.074 0.000 2.079 203 Q HA -0.068 4.271 4.340 -0.000 0.000 0.200 203 Q C 1.847 177.823 176.000 -0.040 0.000 0.974 203 Q CA 1.324 57.098 55.803 -0.048 0.000 0.840 203 Q CB -0.063 28.642 28.738 -0.054 0.000 0.898 203 Q HN 0.294 nan 8.270 nan 0.000 0.430 204 I N -0.273 120.262 120.570 -0.058 0.000 2.202 204 I HA -0.276 3.893 4.170 -0.000 0.000 0.242 204 I C 2.072 178.212 176.117 0.039 0.000 1.091 204 I CA 0.904 62.201 61.300 -0.005 0.000 1.368 204 I CB -0.315 37.687 38.000 0.004 0.000 1.058 204 I HN 0.213 nan 8.210 nan 0.000 0.410 205 L N 0.003 121.259 121.223 0.055 0.000 1.989 205 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 205 L C 2.667 179.534 176.870 -0.005 0.000 1.071 205 L CA 1.781 56.630 54.840 0.016 0.000 0.749 205 L CB -0.992 41.072 42.059 0.008 0.000 0.890 205 L HN 0.223 nan 8.230 nan 0.000 0.431 206 T N -0.529 114.028 114.554 0.004 0.000 2.720 206 T HA -0.154 4.195 4.350 -0.000 0.000 0.268 206 T C 1.693 176.397 174.700 0.007 0.000 1.037 206 T CA 1.403 63.511 62.100 0.013 0.000 1.144 206 T CB -0.229 68.649 68.868 0.016 0.000 0.864 206 T HN 0.282 nan 8.240 nan 0.000 0.444 207 N N 0.696 119.396 118.700 -0.000 0.000 2.459 207 N HA 0.127 4.867 4.740 -0.000 0.000 0.181 207 N C 1.744 177.251 175.510 -0.005 0.000 1.046 207 N CA 0.474 53.523 53.050 -0.001 0.000 0.904 207 N CB -0.144 38.340 38.487 -0.005 0.000 0.964 207 N HN 0.426 nan 8.380 nan 0.000 0.444 208 I N 1.112 121.673 120.570 -0.015 0.000 2.193 208 I HA -0.187 3.983 4.170 -0.000 0.000 0.240 208 I C 2.199 178.299 176.117 -0.028 0.000 1.084 208 I CA 0.806 62.086 61.300 -0.034 0.000 1.365 208 I CB -0.176 37.778 38.000 -0.078 0.000 1.064 208 I HN 0.053 nan 8.210 nan 0.000 0.410 209 I N -1.657 118.901 120.570 -0.021 0.000 2.439 209 I HA -0.190 3.979 4.170 -0.000 0.000 0.251 209 I C 2.420 178.553 176.117 0.027 0.000 1.139 209 I CA 1.120 62.425 61.300 0.010 0.000 1.438 209 I CB -0.575 37.445 38.000 0.034 0.000 1.085 209 I HN 0.203 nan 8.210 nan 0.000 0.427 210 Q N 1.819 121.631 119.800 0.021 0.000 2.135 210 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 210 Q C 2.565 178.578 176.000 0.021 0.000 0.981 210 Q CA 2.410 58.227 55.803 0.024 0.000 0.856 210 Q CB -0.259 28.489 28.738 0.018 0.000 0.902 210 Q HN 0.813 nan 8.270 nan 0.000 0.425 211 S N -0.604 115.104 115.700 0.014 0.000 2.478 211 S HA -0.013 4.457 4.470 -0.000 0.000 0.222 211 S C 0.784 175.394 174.600 0.016 0.000 1.008 211 S CA -0.074 58.133 58.200 0.012 0.000 0.928 211 S CB 0.112 63.315 63.200 0.005 0.000 0.781 211 S HN 0.104 nan 8.310 nan 0.000 0.518 212 E N 2.653 122.864 120.200 0.018 0.000 2.292 212 E HA 0.107 4.457 4.350 -0.000 0.000 0.265 212 E C 0.010 176.632 176.600 0.037 0.000 1.093 212 E CA -0.028 56.388 56.400 0.027 0.000 0.922 212 E CB 0.226 29.944 29.700 0.030 0.000 1.001 212 E HN 0.147 nan 8.360 nan 0.000 0.444 213 D N 4.367 124.788 120.400 0.035 0.000 2.178 213 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 213 D C 1.146 177.474 176.300 0.046 0.000 0.974 213 D CA 0.901 54.923 54.000 0.037 0.000 0.841 213 D CB 0.089 40.907 40.800 0.031 0.000 0.953 213 D HN 0.463 nan 8.370 nan 0.000 0.478 214 R N -0.024 120.507 120.500 0.052 0.000 2.280 214 R HA 0.126 4.466 4.340 -0.000 0.000 0.207 214 R C 0.661 177.007 176.300 0.077 0.000 1.043 214 R CA 0.118 56.254 56.100 0.060 0.000 1.006 214 R CB 0.158 30.495 30.300 0.061 0.000 0.885 214 R HN 0.178 nan 8.270 nan 0.000 0.467 215 I N 2.124 122.742 120.570 0.081 0.000 2.396 215 I HA 0.003 4.173 4.170 -0.000 0.000 0.289 215 I C -0.258 175.920 176.117 0.102 0.000 1.056 215 I CA -0.519 60.843 61.300 0.105 0.000 1.365 215 I CB 0.899 38.962 38.000 0.104 0.000 1.407 215 I HN -0.069 nan 8.210 nan 0.000 0.509 216 L N 9.180 130.479 121.223 0.127 0.000 2.530 216 L HA 0.035 4.375 4.340 -0.000 0.000 0.273 216 L C 1.443 178.367 176.870 0.090 0.000 1.141 216 L CA 0.431 55.332 54.840 0.101 0.000 0.905 216 L CB 0.079 42.202 42.059 0.107 0.000 1.202 216 L HN 0.477 nan 8.230 nan 0.000 0.473 217 K N 1.806 122.241 120.400 0.060 0.000 2.365 217 K HA -0.021 4.299 4.320 -0.000 0.000 0.197 217 K C 0.863 177.482 176.600 0.032 0.000 1.042 217 K CA 0.436 56.754 56.287 0.051 0.000 0.987 217 K CB 0.066 32.590 32.500 0.040 0.000 0.779 217 K HN 0.700 nan 8.250 nan 0.000 0.484 218 D N 0.500 120.908 120.400 0.014 0.000 2.340 218 D HA -0.039 4.601 4.640 -0.000 0.000 0.220 218 D C 0.707 176.982 176.300 -0.042 0.000 1.039 218 D CA 0.045 54.038 54.000 -0.011 0.000 0.866 218 D CB 0.166 40.954 40.800 -0.020 0.000 0.913 218 D HN -0.017 nan 8.370 nan 0.000 0.523 219 R N 0.028 120.506 120.500 -0.037 0.000 2.960 219 R HA 0.267 4.606 4.340 -0.000 0.000 0.249 219 R C -0.485 175.822 176.300 0.011 0.000 1.192 219 R CA -0.830 55.202 56.100 -0.112 0.000 1.035 219 R CB 1.340 31.454 30.300 -0.309 0.000 1.234 219 R HN -0.092 nan 8.270 nan 0.000 0.493 220 E N 1.107 121.323 120.200 0.026 0.000 2.760 220 E HA -0.177 4.173 4.350 -0.000 0.000 0.268 220 E C -0.869 175.880 176.600 0.248 0.000 0.935 220 E CA 1.062 57.580 56.400 0.198 0.000 0.960 220 E CB 0.391 30.320 29.700 0.382 0.000 0.931 220 E HN 0.355 nan 8.360 nan 0.000 0.483 221 M N 3.851 123.552 119.600 0.168 0.000 2.542 221 M HA 0.113 4.592 4.480 -0.000 0.000 0.273 221 M C -1.243 175.130 176.300 0.122 0.000 1.296 221 M CA -0.208 55.180 55.300 0.147 0.000 0.631 221 M CB 1.492 34.159 32.600 0.112 0.000 1.747 221 M HN 0.274 nan 8.290 nan 0.000 0.378 222 T N 1.289 115.922 114.554 0.132 0.000 2.729 222 T HA 0.442 4.792 4.350 -0.000 0.000 0.296 222 T C -0.164 174.609 174.700 0.123 0.000 0.928 222 T CA -0.223 61.947 62.100 0.116 0.000 1.045 222 T CB 0.977 69.912 68.868 0.112 0.000 0.902 222 T HN 0.187 nan 8.240 nan 0.000 0.500 223 V N 5.696 125.682 119.914 0.119 0.000 2.407 223 V HA 0.639 4.759 4.120 -0.000 0.000 0.291 223 V C 0.099 176.295 176.094 0.169 0.000 1.018 223 V CA -0.693 61.693 62.300 0.143 0.000 0.842 223 V CB 1.424 33.312 31.823 0.109 0.000 0.996 223 V HN 0.754 nan 8.190 nan 0.000 0.426 224 R N 2.797 123.431 120.500 0.224 0.000 2.663 224 R HA 0.486 4.826 4.340 -0.000 0.000 0.267 224 R C -1.556 174.840 176.300 0.159 0.000 1.038 224 R CA -1.018 55.202 56.100 0.201 0.000 0.886 224 R CB 2.081 32.441 30.300 0.101 0.000 1.249 224 R HN 0.583 nan 8.270 nan 0.000 0.463 225 L N 2.510 123.716 121.223 -0.029 0.000 2.433 225 L HA 0.188 4.528 4.340 -0.000 0.000 0.275 225 L C 0.256 176.970 176.870 -0.261 0.000 1.128 225 L CA 0.776 55.319 54.840 -0.495 0.000 0.875 225 L CB 0.393 42.176 42.059 -0.460 0.000 1.171 225 L HN 0.703 nan 8.230 nan 0.000 0.463 226 N N 2.953 121.498 118.700 -0.258 0.000 2.516 226 N HA 0.110 4.849 4.740 -0.000 0.000 0.197 226 N C -0.556 174.891 175.510 -0.105 0.000 1.064 226 N CA 0.347 53.328 53.050 -0.115 0.000 0.866 226 N CB 0.487 38.945 38.487 -0.048 0.000 1.255 226 N HN 0.735 nan 8.380 nan 0.000 0.447 227 E N 0.402 120.517 120.200 -0.141 0.000 2.278 227 E HA 0.231 4.581 4.350 -0.000 0.000 0.272 227 E C -1.327 175.200 176.600 -0.121 0.000 0.890 227 E CA -0.498 55.848 56.400 -0.090 0.000 0.770 227 E CB 1.041 30.718 29.700 -0.039 0.000 1.212 227 E HN 0.089 nan 8.360 nan 0.000 0.415 228 L N 4.318 125.496 121.223 -0.075 0.000 2.325 228 L HA 0.408 4.748 4.340 -0.000 0.000 0.284 228 L C 0.753 177.668 176.870 0.075 0.000 1.089 228 L CA -0.191 54.631 54.840 -0.030 0.000 0.836 228 L CB 0.600 42.682 42.059 0.038 0.000 1.184 228 L HN 0.607 nan 8.230 nan 0.000 0.444 229 G N 1.370 110.244 108.800 0.122 0.000 2.642 229 G HA2 0.514 4.474 3.960 -0.000 0.000 0.291 229 G HA3 0.514 4.474 3.960 -0.000 0.000 0.291 229 G C 0.746 175.774 174.900 0.213 0.000 1.345 229 G CA 0.159 45.343 45.100 0.140 0.000 1.043 229 G HN 0.639 nan 8.290 nan 0.000 0.528 230 A N -0.599 122.308 122.820 0.145 0.000 1.845 230 A HA 0.111 4.430 4.320 -0.000 0.000 0.215 230 A C 1.941 179.601 177.584 0.126 0.000 1.195 230 A CA 2.484 54.587 52.037 0.110 0.000 0.616 230 A CB -0.359 18.690 19.000 0.082 0.000 0.832 230 A HN 0.774 nan 8.150 nan 0.000 0.443 231 S N -1.402 114.405 115.700 0.179 0.000 2.960 231 S HA 0.334 4.804 4.470 -0.000 0.000 0.256 231 S C -0.194 174.589 174.600 0.304 0.000 1.017 231 S CA 0.184 58.496 58.200 0.187 0.000 1.144 231 S CB 0.300 63.578 63.200 0.131 0.000 1.109 231 S HN 0.853 nan 8.310 nan 0.000 0.638 232 S N 0.607 116.518 115.700 0.352 0.000 2.537 232 S HA 0.676 5.145 4.470 -0.000 0.000 0.270 232 S C -0.879 173.726 174.600 0.008 0.000 1.142 232 S CA -0.795 57.540 58.200 0.225 0.000 0.870 232 S CB 1.013 64.316 63.200 0.170 0.000 1.112 232 S HN 0.219 nan 8.310 nan 0.000 0.466 233 I N 2.641 123.070 120.570 -0.234 0.000 2.441 233 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 233 I C -0.498 175.546 176.117 -0.122 0.000 1.049 233 I CA -0.375 60.700 61.300 -0.375 0.000 1.381 233 I CB 0.594 38.340 38.000 -0.422 0.000 1.409 233 I HN 0.586 nan 8.210 nan 0.000 0.523 234 N N 7.210 125.801 118.700 -0.183 0.000 2.446 234 N HA 0.376 5.115 4.740 -0.000 0.000 0.265 234 N C -1.031 174.376 175.510 -0.171 0.000 0.975 234 N CA -0.308 52.712 53.050 -0.049 0.000 0.928 234 N CB 1.219 39.700 38.487 -0.011 0.000 1.160 234 N HN 0.251 nan 8.380 nan 0.000 0.495 235 F N 0.499 120.485 119.950 0.060 0.000 2.404 235 F HA 0.367 4.894 4.527 -0.000 0.000 0.339 235 F C 0.724 176.570 175.800 0.077 0.000 1.105 235 F CA -0.855 57.185 58.000 0.067 0.000 1.087 235 F CB 1.431 40.489 39.000 0.096 0.000 1.143 235 F HN 0.009 nan 8.300 nan 0.000 0.491 236 V N 5.161 125.205 119.914 0.216 0.000 2.398 236 V HA 0.636 4.755 4.120 -0.000 0.000 0.286 236 V C -1.056 175.156 176.094 0.197 0.000 1.026 236 V CA -0.514 61.889 62.300 0.171 0.000 0.868 236 V CB 1.640 33.521 31.823 0.097 0.000 0.982 236 V HN 0.507 nan 8.190 nan 0.000 0.443 237 V N 7.904 127.947 119.914 0.217 0.000 2.495 237 V HA 0.649 4.769 4.120 -0.000 0.000 0.298 237 V C -0.149 176.067 176.094 0.203 0.000 1.031 237 V CA -0.691 61.745 62.300 0.226 0.000 0.871 237 V CB 1.945 33.922 31.823 0.257 0.000 0.988 237 V HN 0.892 nan 8.190 nan 0.000 0.432 238 R N 3.212 123.793 120.500 0.135 0.000 2.502 238 R HA 0.791 5.131 4.340 -0.000 0.000 0.300 238 R C -1.364 174.978 176.300 0.070 0.000 0.984 238 R CA -0.565 55.559 56.100 0.039 0.000 0.882 238 R CB 2.341 32.648 30.300 0.012 0.000 1.180 238 R HN 0.649 nan 8.270 nan 0.000 0.444 239 V N -0.847 119.070 119.914 0.006 0.000 2.888 239 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 239 V C -1.304 174.789 176.094 -0.002 0.000 1.114 239 V CA -1.226 61.135 62.300 0.100 0.000 0.940 239 V CB 1.723 33.644 31.823 0.164 0.000 1.021 239 V HN 0.649 nan 8.190 nan 0.000 0.426 240 W N 1.774 123.098 121.300 0.040 0.000 2.449 240 W HA 0.831 5.491 4.660 -0.000 0.000 0.331 240 W C 0.401 176.938 176.519 0.030 0.000 1.119 240 W CA 0.102 57.462 57.345 0.026 0.000 1.240 240 W CB 2.101 31.574 29.460 0.021 0.000 1.251 240 W HN 0.854 nan 8.180 nan 0.000 0.576 241 S N 1.213 117.065 115.700 0.254 0.000 2.638 241 S HA 0.352 4.822 4.470 -0.000 0.000 0.274 241 S C -0.757 173.933 174.600 0.151 0.000 1.157 241 S CA -1.208 57.088 58.200 0.160 0.000 0.826 241 S CB 1.191 64.447 63.200 0.092 0.000 1.139 241 S HN 0.355 nan 8.310 nan 0.000 0.474 242 N N 1.219 119.983 118.700 0.106 0.000 2.416 242 N HA 0.098 4.838 4.740 -0.000 0.000 0.246 242 N C 1.191 176.744 175.510 0.072 0.000 1.260 242 N CA 0.058 53.162 53.050 0.089 0.000 0.897 242 N CB 0.661 39.187 38.487 0.064 0.000 1.110 242 N HN 0.569 nan 8.380 nan 0.000 0.439 243 S N 0.955 116.697 115.700 0.070 0.000 2.383 243 S HA -0.098 4.371 4.470 -0.000 0.000 0.229 243 S C 1.830 176.440 174.600 0.017 0.000 1.030 243 S CA 1.692 59.923 58.200 0.051 0.000 1.002 243 S CB -0.436 62.804 63.200 0.067 0.000 0.829 243 S HN 0.734 nan 8.310 nan 0.000 0.467 244 G N 0.945 109.758 108.800 0.021 0.000 2.418 244 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 244 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 244 G C 1.115 176.014 174.900 -0.002 0.000 1.158 244 G CA 1.072 46.176 45.100 0.006 0.000 0.771 244 G HN 0.501 nan 8.290 nan 0.000 0.545 245 D N 0.069 120.478 120.400 0.014 0.000 2.269 245 D HA -0.031 4.609 4.640 -0.000 0.000 0.208 245 D C 2.384 178.680 176.300 -0.007 0.000 0.963 245 D CA 0.050 54.061 54.000 0.019 0.000 0.864 245 D CB -0.148 40.677 40.800 0.041 0.000 0.936 245 D HN 0.287 nan 8.370 nan 0.000 0.505 246 L N 0.718 121.923 121.223 -0.030 0.000 2.064 246 L HA -0.340 4.000 4.340 -0.000 0.000 0.216 246 L C 2.356 179.147 176.870 -0.131 0.000 1.077 246 L CA 1.677 56.475 54.840 -0.070 0.000 0.766 246 L CB -0.028 41.974 42.059 -0.096 0.000 0.890 246 L HN -0.052 nan 8.230 nan 0.000 0.435 247 Q N -0.041 119.637 119.800 -0.203 0.000 2.049 247 Q HA -0.182 4.158 4.340 -0.000 0.000 0.198 247 Q C 1.899 177.688 176.000 -0.351 0.000 0.971 247 Q CA 2.317 57.870 55.803 -0.416 0.000 0.833 247 Q CB -0.228 28.226 28.738 -0.473 0.000 0.896 247 Q HN 0.566 nan 8.270 nan 0.000 0.434 248 N N -1.032 117.625 118.700 -0.072 0.000 2.188 248 N HA -0.095 4.644 4.740 -0.000 0.000 0.184 248 N C 1.544 177.152 175.510 0.164 0.000 1.018 248 N CA 1.206 54.347 53.050 0.151 0.000 0.858 248 N CB -0.084 38.499 38.487 0.161 0.000 0.989 248 N HN 0.044 nan 8.380 nan 0.000 0.426 249 V N 0.243 120.217 119.914 0.100 0.000 2.343 249 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 249 V C 1.787 178.009 176.094 0.213 0.000 1.051 249 V CA 1.505 63.884 62.300 0.132 0.000 1.036 249 V CB -0.660 31.227 31.823 0.107 0.000 0.654 249 V HN 0.386 nan 8.190 nan 0.000 0.451 250 Y N -0.621 119.712 120.300 0.055 0.000 2.114 250 Y HA -0.265 4.284 4.550 -0.000 0.000 0.284 250 Y C 2.386 178.438 175.900 0.252 0.000 1.143 250 Y CA 2.126 60.322 58.100 0.161 0.000 1.135 250 Y CB -0.248 38.100 38.460 -0.187 0.000 0.980 250 Y HN 0.209 nan 8.280 nan 0.000 0.499 251 W N 1.324 122.843 121.300 0.366 0.000 2.355 251 W HA -0.210 4.450 4.660 -0.000 0.000 0.309 251 W C 2.251 178.796 176.519 0.043 0.000 1.206 251 W CA 1.519 58.992 57.345 0.214 0.000 1.284 251 W CB -1.090 28.461 29.460 0.152 0.000 1.145 251 W HN 0.273 nan 8.180 nan 0.000 0.502 252 D N -0.241 120.329 120.400 0.284 0.000 2.097 252 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 252 D C 2.207 178.511 176.300 0.007 0.000 0.989 252 D CA 1.524 55.597 54.000 0.122 0.000 0.827 252 D CB -0.327 40.538 40.800 0.109 0.000 0.966 252 D HN -0.049 nan 8.370 nan 0.000 0.456 253 V N 1.349 121.237 119.914 -0.043 0.000 2.594 253 V HA -0.198 3.921 4.120 -0.000 0.000 0.253 253 V C 2.310 178.167 176.094 -0.395 0.000 1.069 253 V CA 0.860 63.015 62.300 -0.242 0.000 1.082 253 V CB -0.261 31.348 31.823 -0.357 0.000 0.680 253 V HN 0.117 nan 8.190 nan 0.000 0.469 254 L N 0.448 121.480 121.223 -0.317 0.000 2.034 254 L HA -0.052 4.287 4.340 -0.000 0.000 0.203 254 L C 2.457 179.207 176.870 -0.201 0.000 1.074 254 L CA 2.284 56.924 54.840 -0.334 0.000 0.748 254 L CB -0.894 41.035 42.059 -0.217 0.000 0.905 254 L HN 0.415 nan 8.230 nan 0.000 0.439 255 E N -0.555 119.592 120.200 -0.088 0.000 2.136 255 E HA -0.375 3.975 4.350 -0.000 0.000 0.202 255 E C 2.340 178.893 176.600 -0.078 0.000 1.019 255 E CA 1.882 58.245 56.400 -0.063 0.000 0.819 255 E CB -0.103 29.582 29.700 -0.025 0.000 0.739 255 E HN 0.360 nan 8.360 nan 0.000 0.458 256 R N 0.314 120.753 120.500 -0.102 0.000 2.070 256 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 256 R C 2.428 178.654 176.300 -0.123 0.000 1.138 256 R CA 1.874 57.916 56.100 -0.096 0.000 0.936 256 R CB -0.455 29.780 30.300 -0.108 0.000 0.839 256 R HN 0.268 nan 8.270 nan 0.000 0.429 257 I N 0.859 121.282 120.570 -0.246 0.000 2.145 257 I HA -0.387 3.783 4.170 -0.000 0.000 0.244 257 I C 2.328 178.310 176.117 -0.226 0.000 1.075 257 I CA 1.810 62.880 61.300 -0.384 0.000 1.332 257 I CB -0.436 37.193 38.000 -0.620 0.000 1.033 257 I HN 0.215 nan 8.210 nan 0.000 0.410 258 K N 1.504 121.841 120.400 -0.106 0.000 2.032 258 K HA -0.195 4.124 4.320 -0.000 0.000 0.209 258 K C 2.133 178.836 176.600 0.172 0.000 1.048 258 K CA 1.710 58.069 56.287 0.121 0.000 0.927 258 K CB -0.313 32.162 32.500 -0.042 0.000 0.712 258 K HN 0.163 nan 8.250 nan 0.000 0.441 259 R N 0.228 120.767 120.500 0.065 0.000 2.070 259 R HA -0.075 4.265 4.340 -0.000 0.000 0.233 259 R C 2.359 178.708 176.300 0.083 0.000 1.137 259 R CA 1.639 57.776 56.100 0.062 0.000 0.945 259 R CB -0.346 29.968 30.300 0.022 0.000 0.845 259 R HN 0.317 nan 8.270 nan 0.000 0.430 260 E N 0.233 120.486 120.200 0.089 0.000 2.051 260 E HA -0.181 4.168 4.350 -0.000 0.000 0.192 260 E C 1.968 178.673 176.600 0.174 0.000 0.991 260 E CA 1.164 57.632 56.400 0.113 0.000 0.799 260 E CB -0.274 29.501 29.700 0.124 0.000 0.748 260 E HN 0.199 nan 8.360 nan 0.000 0.449 261 F N 2.031 121.939 119.950 -0.070 0.000 2.126 261 F HA -0.186 4.340 4.527 -0.000 0.000 0.299 261 F C 2.096 177.777 175.800 -0.200 0.000 1.096 261 F CA 1.227 59.116 58.000 -0.184 0.000 1.255 261 F CB -0.647 38.163 39.000 -0.317 0.000 0.997 261 F HN -0.018 nan 8.300 nan 0.000 0.479 262 D N -0.281 120.169 120.400 0.084 0.000 2.084 262 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 262 D C 2.357 178.651 176.300 -0.010 0.000 0.985 262 D CA 1.584 55.595 54.000 0.018 0.000 0.826 262 D CB -0.704 40.139 40.800 0.072 0.000 0.978 262 D HN 0.176 nan 8.370 nan 0.000 0.456 263 A N 0.414 123.239 122.820 0.009 0.000 2.070 263 A HA 0.048 4.368 4.320 -0.000 0.000 0.220 263 A C 2.087 179.650 177.584 -0.035 0.000 1.159 263 A CA 1.821 53.853 52.037 -0.009 0.000 0.656 263 A CB -0.386 18.616 19.000 0.002 0.000 0.800 263 A HN 0.226 nan 8.150 nan 0.000 0.453 264 A N -2.211 120.574 122.820 -0.057 0.000 2.238 264 A HA 0.437 4.756 4.320 -0.000 0.000 0.210 264 A C 1.708 179.209 177.584 -0.139 0.000 1.179 264 A CA 1.155 53.131 52.037 -0.101 0.000 0.827 264 A CB -0.536 18.384 19.000 -0.133 0.000 0.856 264 A HN 1.790 nan 8.150 nan 0.000 0.488 265 G N -0.890 107.828 108.800 -0.137 0.000 2.159 265 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.227 265 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.227 265 G C 0.055 174.835 174.900 -0.200 0.000 0.986 265 G CA 0.082 45.099 45.100 -0.140 0.000 0.651 265 G HN 0.404 nan 8.290 nan 0.000 0.523 266 I N 1.618 122.006 120.570 -0.304 0.000 2.395 266 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 266 I C 0.572 176.444 176.117 -0.409 0.000 1.023 266 I CA -0.199 60.853 61.300 -0.414 0.000 1.350 266 I CB 1.666 39.206 38.000 -0.767 0.000 1.409 266 I HN 0.129 nan 8.210 nan 0.000 0.507 267 S N 6.407 121.922 115.700 -0.309 0.000 2.442 267 S HA 0.496 4.966 4.470 -0.000 0.000 0.297 267 S C -0.462 174.001 174.600 -0.227 0.000 1.131 267 S CA -0.609 57.434 58.200 -0.261 0.000 1.092 267 S CB 0.253 63.376 63.200 -0.129 0.000 0.998 267 S HN 0.299 nan 8.310 nan 0.000 0.478 268 F N 6.547 126.507 119.950 0.017 0.000 2.466 268 F HA 0.286 4.813 4.527 -0.000 0.000 0.363 268 F C -1.351 174.396 175.800 -0.088 0.000 1.109 268 F CA -1.577 56.428 58.000 0.008 0.000 1.161 268 F CB 0.394 39.391 39.000 -0.006 0.000 1.117 268 F HN 0.398 nan 8.300 nan 0.000 0.539 269 P HA 0.127 nan 4.420 nan 0.000 0.282 269 P C -0.957 176.382 177.300 0.064 0.000 1.249 269 P CA -0.324 62.803 63.100 0.045 0.000 0.806 269 P CB 0.812 32.584 31.700 0.119 0.000 0.984 270 Y N 1.682 122.051 120.300 0.116 0.000 2.296 270 Y HA 0.238 4.787 4.550 -0.000 0.000 0.343 270 Y C -1.399 174.551 175.900 0.083 0.000 1.292 270 Y CA -2.003 56.151 58.100 0.091 0.000 1.490 270 Y CB -1.294 37.209 38.460 0.072 0.000 1.359 270 Y HN 0.310 nan 8.280 nan 0.000 0.599 271 P HA 0.053 nan 4.420 nan 0.000 0.268 271 P C -0.719 176.659 177.300 0.130 0.000 1.204 271 P CA -0.041 63.152 63.100 0.155 0.000 0.768 271 P CB 0.543 32.309 31.700 0.110 0.000 0.842 272 Q N 1.910 121.770 119.800 0.099 0.000 2.195 272 Q HA 0.769 5.108 4.340 -0.000 0.000 0.250 272 Q C -0.445 175.582 176.000 0.045 0.000 0.988 272 Q CA -0.587 55.259 55.803 0.071 0.000 0.911 272 Q CB 1.841 30.610 28.738 0.050 0.000 1.258 272 Q HN 0.417 nan 8.270 nan 0.000 0.475 273 M N 1.129 120.748 119.600 0.031 0.000 2.362 273 M HA 0.212 4.692 4.480 -0.000 0.000 0.242 273 M C -2.247 174.060 176.300 0.012 0.000 0.995 273 M CA -0.221 55.093 55.300 0.024 0.000 0.904 273 M CB 1.621 34.244 32.600 0.038 0.000 2.202 273 M HN 0.266 nan 8.290 nan 0.000 0.464 274 D N 3.817 124.215 120.400 -0.004 0.000 2.313 274 D HA 0.495 5.135 4.640 -0.000 0.000 0.239 274 D C -0.735 175.565 176.300 -0.001 0.000 1.142 274 D CA 0.105 54.093 54.000 -0.019 0.000 0.847 274 D CB 1.655 42.433 40.800 -0.036 0.000 1.082 274 D HN 0.428 nan 8.370 nan 0.000 0.480 275 V N 3.691 123.606 119.914 0.002 0.000 2.483 275 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 275 V C 0.161 176.263 176.094 0.013 0.000 1.035 275 V CA -0.841 61.500 62.300 0.067 0.000 0.896 275 V CB 1.560 33.500 31.823 0.195 0.000 0.986 275 V HN 0.410 nan 8.190 nan 0.000 0.447 276 N N 4.809 123.568 118.700 0.097 0.000 2.696 276 N HA 0.392 5.132 4.740 -0.000 0.000 0.246 276 N C -0.583 175.063 175.510 0.227 0.000 1.057 276 N CA -0.211 52.880 53.050 0.068 0.000 0.867 276 N CB 1.135 39.643 38.487 0.034 0.000 1.141 276 N HN 0.534 nan 8.380 nan 0.000 0.517 277 F N 1.249 121.199 119.950 -0.000 0.000 2.553 277 F HA 0.046 4.573 4.527 -0.000 0.000 0.356 277 F C 1.023 176.823 175.800 -0.000 0.000 1.142 277 F CA -0.073 57.926 58.000 0.000 0.000 1.322 277 F CB 0.801 39.801 39.000 0.000 0.000 1.126 277 F HN 0.052 nan 8.300 nan 0.000 0.599 278 K N 3.318 123.814 120.400 0.160 0.000 2.716 278 K HA 0.193 4.513 4.320 -0.000 0.000 0.249 278 K C -0.781 175.830 176.600 0.019 0.000 1.004 278 K CA -0.822 55.512 56.287 0.078 0.000 0.968 278 K CB 1.352 33.884 32.500 0.053 0.000 1.214 278 K HN 0.443 nan 8.250 nan 0.000 0.476 279 R N 1.343 121.855 120.500 0.021 0.000 2.638 279 R HA 0.093 4.433 4.340 -0.000 0.000 0.268 279 R C 0.077 176.376 176.300 -0.002 0.000 1.006 279 R CA 0.069 56.166 56.100 -0.004 0.000 1.088 279 R CB 0.683 30.988 30.300 0.008 0.000 0.950 279 R HN 0.281 nan 8.270 nan 0.000 0.419 280 V N 0.701 120.608 119.914 -0.012 0.000 3.182 280 V HA 0.842 4.962 4.120 -0.000 0.000 0.311 280 V C -0.281 175.809 176.094 -0.007 0.000 1.221 280 V CA 0.139 62.435 62.300 -0.007 0.000 1.060 280 V CB 2.008 33.825 31.823 -0.010 0.000 1.164 280 V HN 0.971 nan 8.190 nan 0.000 0.466 281 K N 0.000 120.397 120.400 -0.005 0.000 2.780 281 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 281 K CA 0.000 nan 56.287 nan 0.000 0.838 281 K CB 0.000 nan 32.500 nan 0.000 1.064 281 K HN 0.000 nan 8.250 nan 0.000 0.543