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_C 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 0.000 176.810 176.870 -0.100 0.000 1.165 25 L CA 0.000 54.767 54.840 -0.121 0.000 0.813 25 L CB 0.000 41.958 42.059 -0.168 0.000 0.961 26 S N -0.540 115.162 115.700 0.003 0.000 2.561 26 S HA -0.074 4.396 4.470 0.001 0.000 0.225 26 S C 1.284 175.934 174.600 0.082 0.000 0.977 26 S CA 0.570 58.789 58.200 0.032 0.000 0.926 26 S CB -0.259 62.973 63.200 0.054 0.000 0.769 26 S HN 0.687 nan 8.310 nan 0.000 0.533 27 Y N -0.098 120.203 120.300 0.003 0.000 2.461 27 Y HA 0.682 5.233 4.550 0.001 0.000 0.277 27 Y C 1.289 177.191 175.900 0.003 0.000 1.182 27 Y CA -0.291 57.810 58.100 0.003 0.000 1.276 27 Y CB -0.328 38.133 38.460 0.003 0.000 1.087 27 Y HN 0.127 nan 8.280 nan 0.000 0.519 28 A N 0.098 122.769 122.820 -0.248 0.000 2.379 28 A HA 0.321 4.641 4.320 0.001 0.000 0.236 28 A C 1.410 178.951 177.584 -0.072 0.000 1.272 28 A CA 0.386 52.307 52.037 -0.193 0.000 0.886 28 A CB -0.663 18.197 19.000 -0.233 0.000 0.962 28 A HN 0.371 nan 8.150 nan 0.000 0.504 29 V N 0.065 119.964 119.914 -0.024 0.000 2.878 29 V HA -0.127 3.994 4.120 0.001 0.000 0.250 29 V C 1.986 178.088 176.094 0.014 0.000 1.075 29 V CA 1.674 63.973 62.300 -0.001 0.000 1.096 29 V CB -0.691 31.140 31.823 0.013 0.000 0.724 29 V HN 0.533 nan 8.190 nan 0.000 0.467 30 N N 0.561 119.281 118.700 0.033 0.000 2.289 30 N HA -0.059 4.682 4.740 0.001 0.000 0.184 30 N C 1.661 177.187 175.510 0.028 0.000 1.016 30 N CA 1.188 54.263 53.050 0.042 0.000 0.872 30 N CB -0.290 38.240 38.487 0.072 0.000 0.973 30 N HN 0.421 nan 8.380 nan 0.000 0.433 31 I N -0.286 120.293 120.570 0.014 0.000 2.179 31 I HA -0.234 3.937 4.170 0.001 0.000 0.242 31 I C 1.749 177.870 176.117 0.005 0.000 1.088 31 I CA 0.903 62.207 61.300 0.006 0.000 1.357 31 I CB -0.266 37.726 38.000 -0.012 0.000 1.051 31 I HN -0.013 nan 8.210 nan 0.000 0.409 32 V N 1.061 120.976 119.914 0.002 0.000 2.343 32 V HA -0.271 3.850 4.120 0.001 0.000 0.247 32 V C 2.706 178.805 176.094 0.009 0.000 1.051 32 V CA 1.936 64.238 62.300 0.003 0.000 1.036 32 V CB -0.961 30.862 31.823 -0.000 0.000 0.654 32 V HN 0.489 nan 8.190 nan 0.000 0.451 33 A N -0.018 122.809 122.820 0.013 0.000 1.933 33 A HA -0.090 4.231 4.320 0.001 0.000 0.218 33 A C 2.435 180.030 177.584 0.019 0.000 1.175 33 A CA 1.943 53.990 52.037 0.016 0.000 0.628 33 A CB -0.721 18.291 19.000 0.020 0.000 0.814 33 A HN 0.561 nan 8.150 nan 0.000 0.444 34 A N 0.025 122.857 122.820 0.020 0.000 1.883 34 A HA -0.096 4.225 4.320 0.001 0.000 0.217 34 A C 2.170 179.766 177.584 0.020 0.000 1.186 34 A CA 1.570 53.620 52.037 0.022 0.000 0.624 34 A CB -0.621 18.392 19.000 0.023 0.000 0.822 34 A HN 0.477 nan 8.150 nan 0.000 0.444 35 L N -0.930 120.303 121.223 0.016 0.000 2.017 35 L HA -0.228 4.113 4.340 0.001 0.000 0.208 35 L C 3.178 180.058 176.870 0.016 0.000 1.073 35 L CA 1.288 56.137 54.840 0.015 0.000 0.745 35 L CB -0.955 41.110 42.059 0.011 0.000 0.894 35 L HN 0.474 nan 8.230 nan 0.000 0.432 36 A N 0.633 123.462 122.820 0.015 0.000 1.903 36 A HA -0.257 4.064 4.320 0.001 0.000 0.219 36 A C 2.202 179.796 177.584 0.018 0.000 1.191 36 A CA 1.994 54.040 52.037 0.015 0.000 0.638 36 A CB -0.829 18.178 19.000 0.013 0.000 0.823 36 A HN 0.379 nan 8.150 nan 0.000 0.451 37 I N -0.474 120.109 120.570 0.021 0.000 2.208 37 I HA -0.270 3.901 4.170 0.001 0.000 0.245 37 I C 2.364 178.499 176.117 0.031 0.000 1.097 37 I CA 1.306 62.622 61.300 0.026 0.000 1.363 37 I CB -0.284 37.734 38.000 0.029 0.000 1.051 37 I HN 0.357 nan 8.210 nan 0.000 0.413 38 I N 0.555 121.142 120.570 0.029 0.000 2.179 38 I HA -0.302 3.868 4.170 0.001 0.000 0.242 38 I C 2.472 178.607 176.117 0.030 0.000 1.088 38 I CA 1.691 63.010 61.300 0.031 0.000 1.357 38 I CB -0.203 37.813 38.000 0.027 0.000 1.051 38 I HN 0.167 nan 8.210 nan 0.000 0.409 39 I N -0.019 120.566 120.570 0.024 0.000 2.202 39 I HA -0.242 3.928 4.170 0.001 0.000 0.242 39 I C 2.558 178.688 176.117 0.022 0.000 1.091 39 I CA 1.130 62.443 61.300 0.022 0.000 1.368 39 I CB -0.358 37.652 38.000 0.017 0.000 1.058 39 I HN 0.012 nan 8.210 nan 0.000 0.410 40 V N 1.232 121.158 119.914 0.021 0.000 2.332 40 V HA -0.244 3.876 4.120 0.001 0.000 0.248 40 V C 2.582 178.692 176.094 0.027 0.000 1.055 40 V CA 2.266 64.579 62.300 0.021 0.000 1.038 40 V CB -1.397 30.437 31.823 0.019 0.000 0.651 40 V HN 0.589 nan 8.190 nan 0.000 0.450 41 G N -0.617 108.203 108.800 0.034 0.000 2.421 41 G HA2 -0.186 3.775 3.960 0.001 0.000 0.216 41 G HA3 -0.186 3.775 3.960 0.001 0.000 0.216 41 G C 1.584 176.512 174.900 0.046 0.000 1.171 41 G CA 0.778 45.906 45.100 0.047 0.000 0.775 41 G HN 0.426 nan 8.290 nan 0.000 0.543 42 L N 0.040 121.288 121.223 0.041 0.000 2.042 42 L HA -0.067 4.273 4.340 0.001 0.000 0.210 42 L C 2.915 179.803 176.870 0.029 0.000 1.076 42 L CA 0.988 55.852 54.840 0.040 0.000 0.749 42 L CB -0.364 41.718 42.059 0.038 0.000 0.893 42 L HN 0.251 nan 8.230 nan 0.000 0.432 43 I N -0.468 120.116 120.570 0.024 0.000 2.202 43 I HA -0.318 3.852 4.170 0.001 0.000 0.242 43 I C 2.478 178.604 176.117 0.015 0.000 1.091 43 I CA 1.322 62.633 61.300 0.017 0.000 1.368 43 I CB -0.116 37.892 38.000 0.014 0.000 1.058 43 I HN 0.161 nan 8.210 nan 0.000 0.410 44 I N 0.635 121.217 120.570 0.020 0.000 2.361 44 I HA -0.297 3.873 4.170 0.001 0.000 0.251 44 I C 2.622 178.751 176.117 0.021 0.000 1.133 44 I CA 1.334 62.646 61.300 0.019 0.000 1.413 44 I CB -0.050 37.964 38.000 0.024 0.000 1.073 44 I HN 0.193 nan 8.210 nan 0.000 0.424 45 A N 0.322 123.159 122.820 0.027 0.000 1.855 45 A HA -0.198 4.122 4.320 0.001 0.000 0.215 45 A C 2.377 179.958 177.584 -0.005 0.000 1.191 45 A CA 1.338 53.387 52.037 0.021 0.000 0.613 45 A CB -0.585 18.435 19.000 0.033 0.000 0.829 45 A HN 0.318 nan 8.150 nan 0.000 0.442 46 R N -0.665 119.833 120.500 -0.004 0.000 2.127 46 R HA -0.155 4.185 4.340 0.001 0.000 0.238 46 R C 2.263 178.552 176.300 -0.017 0.000 1.134 46 R CA 1.870 57.960 56.100 -0.017 0.000 0.975 46 R CB -0.370 29.927 30.300 -0.005 0.000 0.865 46 R HN 0.857 nan 8.270 nan 0.000 0.447 47 M N -1.930 117.666 119.600 -0.008 0.000 2.501 47 M HA 0.100 4.581 4.480 0.001 0.000 0.261 47 M C 1.672 177.966 176.300 -0.010 0.000 1.129 47 M CA 1.143 56.438 55.300 -0.008 0.000 1.126 47 M CB 0.138 32.736 32.600 -0.003 0.000 1.359 47 M HN -0.057 nan 8.290 nan 0.000 0.471 48 I N 1.402 121.968 120.570 -0.008 0.000 2.163 48 I HA -0.223 3.948 4.170 0.001 0.000 0.240 48 I C 2.936 179.040 176.117 -0.021 0.000 1.081 48 I CA 1.910 63.205 61.300 -0.009 0.000 1.353 48 I CB -0.340 37.661 38.000 0.001 0.000 1.054 48 I HN 0.603 nan 8.210 nan 0.000 0.407 49 S N 1.406 117.086 115.700 -0.033 0.000 2.359 49 S HA -0.242 4.228 4.470 0.001 0.000 0.224 49 S C 1.802 176.374 174.600 -0.047 0.000 1.035 49 S CA 1.898 60.065 58.200 -0.055 0.000 1.018 49 S CB -0.578 62.567 63.200 -0.091 0.000 0.876 49 S HN 0.366 nan 8.310 nan 0.000 0.448 50 N N 2.588 121.265 118.700 -0.039 0.000 2.094 50 N HA 0.022 4.763 4.740 0.001 0.000 0.191 50 N C 1.779 177.275 175.510 -0.024 0.000 1.023 50 N CA 1.674 54.706 53.050 -0.030 0.000 0.857 50 N CB -0.899 37.574 38.487 -0.023 0.000 1.013 50 N HN 0.673 nan 8.380 nan 0.000 0.426 51 A N -0.344 122.464 122.820 -0.020 0.000 2.206 51 A HA 0.084 4.405 4.320 0.001 0.000 0.211 51 A C 2.075 179.648 177.584 -0.017 0.000 1.158 51 A CA 0.497 52.524 52.037 -0.016 0.000 0.761 51 A CB -0.082 18.911 19.000 -0.012 0.000 0.801 51 A HN 0.104 nan 8.150 nan 0.000 0.473 52 V N 1.001 120.901 119.914 -0.022 0.000 2.341 52 V HA -0.163 3.957 4.120 0.001 0.000 0.240 52 V C 2.044 178.124 176.094 -0.023 0.000 1.035 52 V CA 1.824 64.110 62.300 -0.023 0.000 1.033 52 V CB -0.993 30.812 31.823 -0.030 0.000 0.678 52 V HN 0.886 nan 8.190 nan 0.000 0.464 53 N N -0.044 118.640 118.700 -0.027 0.000 2.521 53 N HA -0.090 4.650 4.740 0.001 0.000 0.188 53 N C 1.749 177.249 175.510 -0.017 0.000 1.146 53 N CA 0.326 53.364 53.050 -0.021 0.000 0.893 53 N CB -0.111 38.363 38.487 -0.022 0.000 0.975 53 N HN 0.128 nan 8.380 nan 0.000 0.451 54 R N 0.453 120.943 120.500 -0.016 0.000 2.066 54 R HA -0.035 4.305 4.340 0.001 0.000 0.232 54 R C 1.809 178.102 176.300 -0.012 0.000 1.131 54 R CA 0.952 57.045 56.100 -0.013 0.000 0.955 54 R CB -0.743 29.550 30.300 -0.012 0.000 0.851 54 R HN 0.435 nan 8.270 nan 0.000 0.432 55 L N 0.676 121.892 121.223 -0.013 0.000 2.017 55 L HA -0.118 4.222 4.340 0.001 0.000 0.208 55 L C 2.263 179.126 176.870 -0.011 0.000 1.073 55 L CA 1.789 56.622 54.840 -0.011 0.000 0.745 55 L CB -0.547 41.505 42.059 -0.011 0.000 0.894 55 L HN 0.118 nan 8.230 nan 0.000 0.432 56 M N -0.762 118.831 119.600 -0.012 0.000 2.067 56 M HA -0.212 4.268 4.480 0.001 0.000 0.260 56 M C 2.255 178.549 176.300 -0.010 0.000 1.069 56 M CA 2.113 57.407 55.300 -0.010 0.000 1.117 56 M CB -0.359 32.236 32.600 -0.009 0.000 1.334 56 M HN 0.272 nan 8.290 nan 0.000 0.407 57 I N -0.238 120.326 120.570 -0.010 0.000 2.335 57 I HA -0.294 3.877 4.170 0.001 0.000 0.251 57 I C 2.417 178.527 176.117 -0.012 0.000 1.129 57 I CA 1.560 62.854 61.300 -0.011 0.000 1.402 57 I CB -0.374 37.619 38.000 -0.011 0.000 1.069 57 I HN 0.395 nan 8.210 nan 0.000 0.424 58 S N 0.349 116.042 115.700 -0.011 0.000 2.453 58 S HA -0.038 4.432 4.470 0.001 0.000 0.231 58 S C 2.041 176.634 174.600 -0.011 0.000 1.005 58 S CA 0.254 58.448 58.200 -0.011 0.000 0.949 58 S CB -0.145 63.049 63.200 -0.010 0.000 0.774 58 S HN 0.331 nan 8.310 nan 0.000 0.510 59 R N 1.212 121.705 120.500 -0.011 0.000 2.051 59 R HA 0.281 4.622 4.340 0.001 0.000 0.225 59 R C 1.631 177.922 176.300 -0.014 0.000 1.155 59 R CA 1.292 57.385 56.100 -0.012 0.000 0.945 59 R CB -0.371 29.923 30.300 -0.010 0.000 0.840 59 R HN 0.507 nan 8.270 nan 0.000 0.432 60 K N -2.487 117.903 120.400 -0.016 0.000 1.520 60 K HA -0.070 4.250 4.320 0.001 0.000 0.095 60 K C 1.516 178.102 176.600 -0.022 0.000 2.416 60 K CA 0.710 56.985 56.287 -0.021 0.000 1.084 60 K CB -0.848 31.637 32.500 -0.025 0.000 2.691 60 K HN 0.045 nan 8.250 nan 0.000 0.366 61 I N 0.996 121.556 120.570 -0.017 0.000 3.622 61 I HA -0.354 3.816 4.170 0.001 0.000 0.171 61 I C 0.265 176.371 176.117 -0.020 0.000 0.765 61 I CA 2.362 63.653 61.300 -0.014 0.000 1.020 61 I CB -0.373 37.626 38.000 -0.002 0.000 0.803 61 I HN 0.405 nan 8.210 nan 0.000 0.300 62 D N -1.757 118.635 120.400 -0.014 0.000 2.289 62 D HA 0.206 4.847 4.640 0.001 0.000 0.128 62 D C 0.615 176.913 176.300 -0.004 0.000 0.893 62 D CA 0.327 54.318 54.000 -0.016 0.000 1.186 62 D CB 0.659 41.449 40.800 -0.017 0.000 4.254 62 D HN 0.555 nan 8.370 nan 0.000 0.630 63 A N 2.880 125.694 122.820 -0.011 0.000 1.940 63 A HA -0.252 4.069 4.320 0.001 0.000 0.221 63 A C 1.897 179.485 177.584 0.008 0.000 1.190 63 A CA 2.809 54.843 52.037 -0.005 0.000 0.647 63 A CB -0.484 18.508 19.000 -0.014 0.000 0.821 63 A HN 0.642 nan 8.150 nan 0.000 0.457 64 T N -0.660 113.897 114.554 0.006 0.000 2.770 64 T HA -0.058 4.293 4.350 0.001 0.000 0.263 64 T C 1.889 176.637 174.700 0.080 0.000 1.039 64 T CA 1.419 63.531 62.100 0.020 0.000 1.142 64 T CB -0.464 68.393 68.868 -0.018 0.000 0.868 64 T HN 0.198 nan 8.240 nan 0.000 0.435 65 V N 2.022 121.984 119.914 0.080 0.000 2.469 65 V HA -0.177 3.943 4.120 0.001 0.000 0.251 65 V C 2.847 179.015 176.094 0.123 0.000 1.064 65 V CA 1.577 63.964 62.300 0.144 0.000 1.066 65 V CB -1.367 30.515 31.823 0.098 0.000 0.667 65 V HN 0.511 nan 8.190 nan 0.000 0.461 66 A N 0.350 123.208 122.820 0.063 0.000 1.835 66 A HA -0.260 4.061 4.320 0.001 0.000 0.215 66 A C 2.051 179.657 177.584 0.036 0.000 1.199 66 A CA 2.081 54.137 52.037 0.031 0.000 0.615 66 A CB -0.821 18.186 19.000 0.012 0.000 0.838 66 A HN 0.491 nan 8.150 nan 0.000 0.444 67 D N -1.189 119.242 120.400 0.052 0.000 2.133 67 D HA -0.151 4.490 4.640 0.001 0.000 0.195 67 D C 1.591 177.952 176.300 0.102 0.000 0.997 67 D CA 1.389 55.420 54.000 0.051 0.000 0.840 67 D CB -0.404 40.426 40.800 0.050 0.000 0.947 67 D HN 0.419 nan 8.370 nan 0.000 0.452 68 F N 1.229 121.168 119.950 -0.018 0.000 2.039 68 F HA -0.062 4.465 4.527 0.001 0.000 0.294 68 F C 2.234 178.027 175.800 -0.011 0.000 1.130 68 F CA 1.014 59.011 58.000 -0.004 0.000 1.189 68 F CB -0.802 38.205 39.000 0.011 0.000 0.983 68 F HN -0.126 nan 8.300 nan 0.000 0.471 69 L N -0.304 120.787 121.223 -0.219 0.000 2.051 69 L HA -0.320 4.021 4.340 0.001 0.000 0.214 69 L C 2.803 179.544 176.870 -0.215 0.000 1.076 69 L CA 1.847 56.508 54.840 -0.299 0.000 0.758 69 L CB -0.994 40.992 42.059 -0.120 0.000 0.890 69 L HN 0.364 nan 8.230 nan 0.000 0.433 70 S N -0.281 115.343 115.700 -0.127 0.000 2.348 70 S HA -0.199 4.271 4.470 0.001 0.000 0.221 70 S C 2.032 176.530 174.600 -0.171 0.000 1.033 70 S CA 1.314 59.445 58.200 -0.115 0.000 1.010 70 S CB -0.163 62.992 63.200 -0.075 0.000 0.891 70 S HN 0.455 nan 8.310 nan 0.000 0.442 71 A N 0.623 123.332 122.820 -0.186 0.000 2.178 71 A HA 0.159 4.480 4.320 0.001 0.000 0.218 71 A C 2.108 179.488 177.584 -0.340 0.000 1.157 71 A CA 0.914 52.764 52.037 -0.312 0.000 0.689 71 A CB -0.577 18.299 19.000 -0.207 0.000 0.787 71 A HN 0.597 nan 8.150 nan 0.000 0.465 72 L N -1.163 119.911 121.223 -0.248 0.000 2.095 72 L HA -0.094 4.247 4.340 0.001 0.000 0.204 72 L C 2.468 179.260 176.870 -0.131 0.000 1.080 72 L CA 0.669 55.402 54.840 -0.178 0.000 0.759 72 L CB -0.335 41.559 42.059 -0.274 0.000 0.914 72 L HN 0.234 nan 8.230 nan 0.000 0.439 73 V N -0.233 119.599 119.914 -0.137 0.000 2.261 73 V HA -0.321 3.799 4.120 0.001 0.000 0.246 73 V C 2.635 178.679 176.094 -0.084 0.000 1.047 73 V CA 1.830 64.081 62.300 -0.082 0.000 1.015 73 V CB -0.669 31.115 31.823 -0.066 0.000 0.642 73 V HN 0.436 nan 8.190 nan 0.000 0.446 74 R N -0.663 119.744 120.500 -0.156 0.000 2.122 74 R HA -0.232 4.109 4.340 0.001 0.000 0.236 74 R C 2.355 178.590 176.300 -0.108 0.000 1.129 74 R CA 2.614 58.600 56.100 -0.189 0.000 0.925 74 R CB -0.577 29.498 30.300 -0.374 0.000 0.850 74 R HN 0.621 nan 8.270 nan 0.000 0.431 75 Y N -0.898 119.373 120.300 -0.049 0.000 2.497 75 Y HA -0.071 4.479 4.550 0.001 0.000 0.292 75 Y C 2.347 178.177 175.900 -0.116 0.000 1.137 75 Y CA 0.100 58.162 58.100 -0.063 0.000 1.285 75 Y CB -0.102 38.328 38.460 -0.050 0.000 0.991 75 Y HN 0.377 nan 8.280 nan 0.000 0.556 76 G N 0.392 109.183 108.800 -0.015 0.000 2.394 76 G HA2 -0.188 3.773 3.960 0.001 0.000 0.214 76 G HA3 -0.188 3.773 3.960 0.001 0.000 0.214 76 G C 1.541 176.280 174.900 -0.269 0.000 1.176 76 G CA 0.698 45.678 45.100 -0.199 0.000 0.786 76 G HN 0.347 nan 8.290 nan 0.000 0.533 77 I N 1.514 122.065 120.570 -0.033 0.000 2.315 77 I HA -0.098 4.073 4.170 0.001 0.000 0.248 77 I C 2.626 178.804 176.117 0.102 0.000 1.117 77 I CA 0.965 62.346 61.300 0.134 0.000 1.404 77 I CB -0.112 37.965 38.000 0.129 0.000 1.071 77 I HN 0.342 nan 8.210 nan 0.000 0.419 78 I N -1.247 119.356 120.570 0.054 0.000 3.111 78 I HA 0.002 4.173 4.170 0.001 0.000 0.272 78 I C 2.404 178.536 176.117 0.026 0.000 1.268 78 I CA 0.995 62.334 61.300 0.064 0.000 1.467 78 I CB -0.283 37.770 38.000 0.089 0.000 1.087 78 I HN 0.007 nan 8.210 nan 0.000 0.467 79 A N 1.591 124.375 122.820 -0.060 0.000 1.897 79 A HA -0.010 4.310 4.320 0.001 0.000 0.215 79 A C 2.023 179.558 177.584 -0.081 0.000 1.181 79 A CA 1.206 53.166 52.037 -0.128 0.000 0.620 79 A CB -1.083 17.759 19.000 -0.263 0.000 0.821 79 A HN 0.522 nan 8.150 nan 0.000 0.443 80 F N 0.444 120.408 119.950 0.024 0.000 2.134 80 F HA -0.163 4.364 4.527 0.001 0.000 0.299 80 F C 2.802 178.612 175.800 0.016 0.000 1.097 80 F CA 1.418 59.428 58.000 0.016 0.000 1.264 80 F CB -0.609 38.398 39.000 0.013 0.000 1.001 80 F HN 0.130 nan 8.300 nan 0.000 0.479 81 T N 0.879 115.558 114.554 0.209 0.000 2.684 81 T HA -0.187 4.163 4.350 0.001 0.000 0.267 81 T C 2.059 176.812 174.700 0.087 0.000 1.036 81 T CA 1.180 63.354 62.100 0.123 0.000 1.148 81 T CB -0.523 68.401 68.868 0.093 0.000 0.863 81 T HN 0.177 nan 8.240 nan 0.000 0.436 82 L N 0.051 121.316 121.223 0.069 0.000 2.131 82 L HA -0.027 4.313 4.340 0.001 0.000 0.210 82 L C 2.357 179.257 176.870 0.051 0.000 1.092 82 L CA 1.003 55.870 54.840 0.046 0.000 0.759 82 L CB -0.457 41.617 42.059 0.024 0.000 0.903 82 L HN 0.296 nan 8.230 nan 0.000 0.435 83 I N -0.472 120.142 120.570 0.072 0.000 2.202 83 I HA -0.260 3.910 4.170 0.001 0.000 0.242 83 I C 2.677 178.834 176.117 0.066 0.000 1.091 83 I CA 1.292 62.636 61.300 0.074 0.000 1.368 83 I CB -0.345 37.723 38.000 0.114 0.000 1.058 83 I HN 0.179 nan 8.210 nan 0.000 0.410 84 A N 0.308 123.173 122.820 0.075 0.000 1.970 84 A HA 0.050 4.370 4.320 0.001 0.000 0.216 84 A C 2.451 180.061 177.584 0.043 0.000 1.170 84 A CA 1.349 53.418 52.037 0.053 0.000 0.645 84 A CB -0.584 18.446 19.000 0.050 0.000 0.816 84 A HN 0.403 nan 8.150 nan 0.000 0.447 85 A N -0.086 122.761 122.820 0.046 0.000 1.872 85 A HA 0.061 4.381 4.320 0.001 0.000 0.214 85 A C 2.119 179.723 177.584 0.033 0.000 1.187 85 A CA 1.298 53.357 52.037 0.037 0.000 0.614 85 A CB -0.578 18.444 19.000 0.037 0.000 0.826 85 A HN 0.424 nan 8.150 nan 0.000 0.442 86 L N -0.467 120.776 121.223 0.034 0.000 2.046 86 L HA -0.108 4.233 4.340 0.001 0.000 0.208 86 L C 2.810 179.699 176.870 0.031 0.000 1.077 86 L CA 0.987 55.845 54.840 0.030 0.000 0.747 86 L CB -0.791 41.284 42.059 0.027 0.000 0.896 86 L HN 0.491 nan 8.230 nan 0.000 0.432 87 G N -0.018 108.802 108.800 0.033 0.000 2.475 87 G HA2 -0.255 3.705 3.960 0.001 0.000 0.220 87 G HA3 -0.255 3.705 3.960 0.001 0.000 0.220 87 G C 1.626 176.543 174.900 0.029 0.000 1.125 87 G CA 0.459 45.577 45.100 0.030 0.000 0.755 87 G HN 0.249 nan 8.290 nan 0.000 0.565 88 R N -0.073 120.446 120.500 0.031 0.000 2.299 88 R HA 0.073 4.414 4.340 0.001 0.000 0.197 88 R C 0.922 177.247 176.300 0.043 0.000 0.971 88 R CA 0.252 56.372 56.100 0.033 0.000 1.030 88 R CB -0.003 30.315 30.300 0.031 0.000 0.932 88 R HN 0.377 nan 8.270 nan 0.000 0.477 89 V N 0.374 120.314 119.914 0.042 0.000 2.993 89 V HA 0.265 4.386 4.120 0.001 0.000 0.377 89 V C 0.807 176.930 176.094 0.048 0.000 1.318 89 V CA 0.035 62.366 62.300 0.053 0.000 1.312 89 V CB -0.008 31.843 31.823 0.046 0.000 1.342 89 V HN 0.457 nan 8.190 nan 0.000 0.544 90 G N 1.130 109.953 108.800 0.038 0.000 2.371 90 G HA2 -0.211 3.750 3.960 0.001 0.000 0.299 90 G HA3 -0.211 3.750 3.960 0.001 0.000 0.299 90 G C 0.127 175.042 174.900 0.024 0.000 1.014 90 G CA 0.476 45.592 45.100 0.027 0.000 1.097 90 G HN 0.644 nan 8.290 nan 0.000 0.512 91 V N 0.529 120.457 119.914 0.024 0.000 2.776 91 V HA 0.311 4.431 4.120 0.001 0.000 0.332 91 V C 1.231 177.337 176.094 0.019 0.000 1.201 91 V CA 0.599 62.912 62.300 0.021 0.000 1.401 91 V CB 0.550 32.386 31.823 0.022 0.000 1.552 91 V HN 0.770 nan 8.190 nan 0.000 0.605 92 Q N 1.155 120.964 119.800 0.016 0.000 2.251 92 Q HA -0.405 3.936 4.340 0.001 0.000 0.218 92 Q C 1.325 177.335 176.000 0.016 0.000 0.840 92 Q CA 2.245 58.056 55.803 0.013 0.000 1.339 92 Q CB -1.527 27.218 28.738 0.010 0.000 1.907 92 Q HN 0.992 nan 8.270 nan 0.000 0.572 93 T N -3.578 110.989 114.554 0.021 0.000 12.353 93 T HA -0.427 3.924 4.350 0.001 0.000 0.419 93 T C 0.868 175.583 174.700 0.026 0.000 1.442 93 T CA 3.570 65.687 62.100 0.027 0.000 2.386 93 T CB -1.652 67.234 68.868 0.029 0.000 2.853 93 T HN 1.339 nan 8.240 nan 0.000 0.824 94 A N 0.744 123.576 122.820 0.021 0.000 2.255 94 A HA 0.374 4.695 4.320 0.001 0.000 0.206 94 A C 2.191 179.783 177.584 0.014 0.000 1.193 94 A CA 1.835 53.883 52.037 0.018 0.000 0.794 94 A CB -0.546 18.463 19.000 0.015 0.000 0.794 94 A HN 1.183 nan 8.150 nan 0.000 0.481 95 S N -1.889 113.819 115.700 0.013 0.000 2.497 95 S HA 0.054 4.524 4.470 0.001 0.000 0.218 95 S C 1.464 176.069 174.600 0.009 0.000 1.023 95 S CA 0.773 58.979 58.200 0.010 0.000 0.913 95 S CB -0.216 62.990 63.200 0.009 0.000 0.800 95 S HN 0.167 nan 8.310 nan 0.000 0.505 96 V N 3.489 123.411 119.914 0.013 0.000 2.379 96 V HA -0.083 4.037 4.120 0.001 0.000 0.245 96 V C 2.499 178.597 176.094 0.007 0.000 1.044 96 V CA 1.610 63.917 62.300 0.012 0.000 1.036 96 V CB -0.913 30.922 31.823 0.020 0.000 0.664 96 V HN 0.684 nan 8.190 nan 0.000 0.453 97 I N 0.489 121.067 120.570 0.013 0.000 2.248 97 I HA -0.173 3.998 4.170 0.001 0.000 0.248 97 I C 2.333 178.450 176.117 0.000 0.000 1.107 97 I CA 2.162 63.467 61.300 0.008 0.000 1.373 97 I CB -0.805 37.206 38.000 0.018 0.000 1.055 97 I HN 0.112 nan 8.210 nan 0.000 0.418 98 A N 1.038 123.860 122.820 0.003 0.000 1.855 98 A HA 0.013 4.333 4.320 0.001 0.000 0.213 98 A C 2.405 179.986 177.584 -0.005 0.000 1.195 98 A CA 1.699 53.736 52.037 -0.000 0.000 0.610 98 A CB -1.151 17.851 19.000 0.002 0.000 0.837 98 A HN 0.288 nan 8.150 nan 0.000 0.444 99 V N 0.456 120.367 119.914 -0.005 0.000 2.255 99 V HA -0.268 3.852 4.120 0.001 0.000 0.247 99 V C 2.602 178.687 176.094 -0.015 0.000 1.051 99 V CA 2.040 64.335 62.300 -0.008 0.000 1.018 99 V CB -0.752 31.068 31.823 -0.006 0.000 0.641 99 V HN 0.553 nan 8.190 nan 0.000 0.445 100 L N 0.048 121.260 121.223 -0.018 0.000 2.083 100 L HA -0.116 4.224 4.340 0.001 0.000 0.209 100 L C 2.635 179.487 176.870 -0.031 0.000 1.083 100 L CA 1.675 56.497 54.840 -0.030 0.000 0.752 100 L CB -1.267 40.771 42.059 -0.036 0.000 0.899 100 L HN 0.509 nan 8.230 nan 0.000 0.433 101 G N -0.138 108.649 108.800 -0.023 0.000 2.491 101 G HA2 -0.319 3.641 3.960 0.001 0.000 0.218 101 G HA3 -0.319 3.641 3.960 0.001 0.000 0.218 101 G C 1.756 176.645 174.900 -0.018 0.000 1.180 101 G CA 1.000 46.088 45.100 -0.019 0.000 0.774 101 G HN 0.489 nan 8.290 nan 0.000 0.562 102 A N 1.131 123.942 122.820 -0.016 0.000 1.877 102 A HA 0.272 4.592 4.320 0.001 0.000 0.216 102 A C 2.873 180.444 177.584 -0.021 0.000 1.186 102 A CA 2.428 54.456 52.037 -0.015 0.000 0.620 102 A CB -0.982 18.011 19.000 -0.013 0.000 0.822 102 A HN 0.911 nan 8.150 nan 0.000 0.443 103 A N -0.354 122.450 122.820 -0.026 0.000 1.859 103 A HA 0.014 4.334 4.320 0.001 0.000 0.217 103 A C 2.509 180.069 177.584 -0.041 0.000 1.198 103 A CA 2.325 54.341 52.037 -0.035 0.000 0.629 103 A CB -1.647 17.328 19.000 -0.042 0.000 0.830 103 A HN 0.867 nan 8.150 nan 0.000 0.446 104 G N -0.395 108.378 108.800 -0.044 0.000 2.476 104 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 104 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 104 G C 1.506 176.391 174.900 -0.026 0.000 1.164 104 G CA 1.372 46.446 45.100 -0.042 0.000 0.768 104 G HN 0.500 nan 8.290 nan 0.000 0.560 105 L N 0.659 121.870 121.223 -0.019 0.000 1.989 105 L HA -0.070 4.270 4.340 0.001 0.000 0.211 105 L C 3.013 179.874 176.870 -0.015 0.000 1.071 105 L CA 1.565 56.397 54.840 -0.013 0.000 0.749 105 L CB -0.656 41.397 42.059 -0.011 0.000 0.890 105 L HN 0.103 nan 8.230 nan 0.000 0.431 106 V N -1.353 118.550 119.914 -0.019 0.000 2.343 106 V HA -0.294 3.826 4.120 0.001 0.000 0.247 106 V C 2.495 178.575 176.094 -0.023 0.000 1.051 106 V CA 1.616 63.904 62.300 -0.020 0.000 1.036 106 V CB -0.443 31.367 31.823 -0.021 0.000 0.654 106 V HN 0.343 nan 8.190 nan 0.000 0.451 107 V N 0.793 120.690 119.914 -0.028 0.000 2.233 107 V HA -0.250 3.871 4.120 0.001 0.000 0.247 107 V C 2.693 178.777 176.094 -0.018 0.000 1.050 107 V CA 2.381 64.663 62.300 -0.029 0.000 1.010 107 V CB -1.563 30.234 31.823 -0.042 0.000 0.637 107 V HN 0.618 nan 8.190 nan 0.000 0.444 108 G N -0.223 108.571 108.800 -0.010 0.000 2.556 108 G HA2 -0.290 3.671 3.960 0.001 0.000 0.220 108 G HA3 -0.290 3.671 3.960 0.001 0.000 0.220 108 G C 1.541 176.438 174.900 -0.005 0.000 1.156 108 G CA 1.502 46.604 45.100 0.002 0.000 0.766 108 G HN 0.460 nan 8.290 nan 0.000 0.583 109 L N 0.401 121.617 121.223 -0.012 0.000 2.005 109 L HA -0.052 4.288 4.340 0.001 0.000 0.207 109 L C 3.486 180.341 176.870 -0.025 0.000 1.072 109 L CA 1.169 55.999 54.840 -0.016 0.000 0.744 109 L CB -0.751 41.298 42.059 -0.016 0.000 0.895 109 L HN 0.336 nan 8.230 nan 0.000 0.433 110 A N 0.040 122.844 122.820 -0.028 0.000 1.948 110 A HA -0.182 4.139 4.320 0.001 0.000 0.220 110 A C 2.236 179.790 177.584 -0.051 0.000 1.177 110 A CA 1.540 53.555 52.037 -0.037 0.000 0.636 110 A CB -0.577 18.403 19.000 -0.033 0.000 0.815 110 A HN 0.324 nan 8.150 nan 0.000 0.449 111 L N -2.082 119.117 121.223 -0.041 0.000 1.995 111 L HA -0.181 4.159 4.340 0.001 0.000 0.206 111 L C 2.457 179.287 176.870 -0.066 0.000 1.098 111 L CA 1.601 56.408 54.840 -0.054 0.000 0.762 111 L CB -0.927 41.123 42.059 -0.014 0.000 0.900 111 L HN 0.664 nan 8.230 nan 0.000 0.441 112 Q N -0.444 119.337 119.800 -0.033 0.000 2.755 112 Q HA -0.418 3.922 4.340 0.001 0.000 0.292 112 Q C 1.686 177.658 176.000 -0.046 0.000 1.270 112 Q CA 2.823 58.609 55.803 -0.027 0.000 1.027 112 Q CB -1.277 27.449 28.738 -0.019 0.000 0.943 112 Q HN 0.663 nan 8.270 nan 0.000 0.713 113 G N -0.596 108.165 108.800 -0.065 0.000 2.679 113 G HA2 -0.402 3.558 3.960 0.001 0.000 0.222 113 G HA3 -0.402 3.558 3.960 0.001 0.000 0.222 113 G C 1.383 176.214 174.900 -0.114 0.000 1.164 113 G CA 1.976 47.027 45.100 -0.081 0.000 0.769 113 G HN 0.540 nan 8.290 nan 0.000 0.610 114 S N 0.456 116.028 115.700 -0.213 0.000 2.365 114 S HA -0.172 4.299 4.470 0.001 0.000 0.221 114 S C 2.231 176.846 174.600 0.026 0.000 1.037 114 S CA 1.406 59.418 58.200 -0.313 0.000 1.060 114 S CB -0.574 62.335 63.200 -0.485 0.000 0.974 114 S HN 0.339 nan 8.310 nan 0.000 0.427 115 L N 1.599 122.827 121.223 0.009 0.000 2.021 115 L HA -0.198 4.143 4.340 0.001 0.000 0.215 115 L C 2.504 179.368 176.870 -0.009 0.000 1.074 115 L CA 2.221 57.059 54.840 -0.005 0.000 0.760 115 L CB -0.731 41.316 42.059 -0.020 0.000 0.889 115 L HN 0.355 nan 8.230 nan 0.000 0.433 116 S N -0.584 115.116 115.700 0.001 0.000 2.356 116 S HA -0.206 4.265 4.470 0.001 0.000 0.223 116 S C 1.883 176.504 174.600 0.034 0.000 1.032 116 S CA 1.661 59.865 58.200 0.006 0.000 1.005 116 S CB -0.463 62.737 63.200 0.001 0.000 0.867 116 S HN 0.645 nan 8.310 nan 0.000 0.449 117 N N 1.476 120.222 118.700 0.077 0.000 2.166 117 N HA -0.044 4.696 4.740 0.001 0.000 0.186 117 N C 1.804 177.409 175.510 0.159 0.000 1.019 117 N CA 1.103 54.240 53.050 0.145 0.000 0.856 117 N CB -0.714 37.915 38.487 0.236 0.000 0.993 117 N HN 0.454 nan 8.380 nan 0.000 0.426 118 L N 0.740 122.074 121.223 0.184 0.000 2.046 118 L HA -0.138 4.202 4.340 0.001 0.000 0.208 118 L C 2.149 178.986 176.870 -0.054 0.000 1.077 118 L CA 1.360 56.211 54.840 0.018 0.000 0.747 118 L CB -0.272 41.775 42.059 -0.019 0.000 0.896 118 L HN 0.104 nan 8.230 nan 0.000 0.432 119 A N -0.362 122.427 122.820 -0.052 0.000 1.898 119 A HA -0.125 4.195 4.320 0.001 0.000 0.216 119 A C 2.441 180.020 177.584 -0.009 0.000 1.181 119 A CA 1.495 53.502 52.037 -0.050 0.000 0.620 119 A CB -0.943 18.031 19.000 -0.044 0.000 0.819 119 A HN 0.558 nan 8.150 nan 0.000 0.442 120 A N -0.263 122.561 122.820 0.007 0.000 1.908 120 A HA 0.075 4.396 4.320 0.001 0.000 0.218 120 A C 2.427 180.017 177.584 0.011 0.000 1.181 120 A CA 2.070 54.116 52.037 0.015 0.000 0.627 120 A CB -1.520 17.498 19.000 0.030 0.000 0.818 120 A HN 0.766 nan 8.150 nan 0.000 0.445 121 G N -0.130 108.671 108.800 0.003 0.000 2.586 121 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 121 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 121 G C 1.554 176.439 174.900 -0.025 0.000 1.216 121 G CA 1.811 46.900 45.100 -0.019 0.000 0.786 121 G HN 0.374 nan 8.290 nan 0.000 0.583 122 V N 1.306 121.205 119.914 -0.025 0.000 2.220 122 V HA -0.265 3.856 4.120 0.001 0.000 0.250 122 V C 2.958 179.072 176.094 0.033 0.000 1.056 122 V CA 2.094 64.388 62.300 -0.009 0.000 1.016 122 V CB -0.855 30.968 31.823 -0.001 0.000 0.639 122 V HN 0.396 nan 8.190 nan 0.000 0.446 123 L N -0.863 120.408 121.223 0.080 0.000 1.997 123 L HA -0.286 4.055 4.340 0.001 0.000 0.216 123 L C 2.503 179.481 176.870 0.179 0.000 1.074 123 L CA 1.859 56.819 54.840 0.201 0.000 0.763 123 L CB -0.718 41.402 42.059 0.102 0.000 0.890 123 L HN 0.321 nan 8.230 nan 0.000 0.434 124 L N -0.494 120.740 121.223 0.018 0.000 2.042 124 L HA -0.202 4.138 4.340 0.001 0.000 0.210 124 L C 2.571 179.360 176.870 -0.134 0.000 1.076 124 L CA 1.490 56.261 54.840 -0.115 0.000 0.749 124 L CB -0.634 41.315 42.059 -0.184 0.000 0.893 124 L HN 0.299 nan 8.230 nan 0.000 0.432 125 V N -2.287 117.577 119.914 -0.084 0.000 2.719 125 V HA -0.157 3.964 4.120 0.001 0.000 0.252 125 V C 1.826 177.868 176.094 -0.087 0.000 1.065 125 V CA 1.383 63.630 62.300 -0.088 0.000 1.086 125 V CB -0.517 31.267 31.823 -0.066 0.000 0.700 125 V HN 0.627 nan 8.190 nan 0.000 0.467 126 M N -3.124 116.429 119.600 -0.079 0.000 2.475 126 M HA 0.522 5.002 4.480 0.001 0.000 0.261 126 M C 0.806 176.848 176.300 -0.430 0.000 1.177 126 M CA 0.711 55.882 55.300 -0.215 0.000 0.979 126 M CB 0.165 32.627 32.600 -0.230 0.000 1.482 126 M HN 0.147 nan 8.290 nan 0.000 0.484 127 F N 0.248 120.144 119.950 -0.090 0.000 2.912 127 F HA 0.413 4.940 4.527 0.001 0.000 0.357 127 F C 0.279 176.017 175.800 -0.104 0.000 1.003 127 F CA -0.594 57.357 58.000 -0.082 0.000 1.132 127 F CB 0.652 39.607 39.000 -0.076 0.000 1.055 127 F HN 0.056 nan 8.300 nan 0.000 0.572 128 R N 0.374 120.868 120.500 -0.010 0.000 3.322 128 R HA -0.186 4.155 4.340 0.001 0.000 0.253 128 R C -2.239 174.024 176.300 -0.061 0.000 0.987 128 R CA 0.408 56.452 56.100 -0.094 0.000 0.666 128 R CB -1.615 28.656 30.300 -0.049 0.000 1.072 128 R HN 0.238 nan 8.270 nan 0.000 0.447 129 P HA -0.170 nan 4.420 nan 0.000 0.220 129 P C 0.203 177.558 177.300 0.091 0.000 1.148 129 P CA 1.457 64.555 63.100 -0.004 0.000 0.803 129 P CB 0.003 31.694 31.700 -0.015 0.000 0.782 130 F N -0.540 119.432 119.950 0.036 0.000 2.565 130 F HA 0.676 5.204 4.527 0.001 0.000 0.313 130 F C -0.022 175.800 175.800 0.036 0.000 1.091 130 F CA -1.854 56.167 58.000 0.034 0.000 0.915 130 F CB 1.364 40.378 39.000 0.024 0.000 1.208 130 F HN -0.282 nan 8.300 nan 0.000 0.453 131 R N 2.305 122.945 120.500 0.233 0.000 2.758 131 R HA 0.876 5.216 4.340 0.001 0.000 0.265 131 R C -0.665 175.776 176.300 0.234 0.000 1.016 131 R CA -0.856 55.336 56.100 0.153 0.000 1.040 131 R CB 1.482 31.829 30.300 0.079 0.000 1.152 131 R HN 1.001 nan 8.270 nan 0.000 0.503 132 A N 0.600 123.521 122.820 0.169 0.000 2.567 132 A HA 0.352 4.672 4.320 0.001 0.000 0.240 132 A C 1.332 178.984 177.584 0.114 0.000 1.053 132 A CA 0.965 53.087 52.037 0.142 0.000 0.755 132 A CB -0.856 18.200 19.000 0.093 0.000 0.978 132 A HN 1.320 nan 8.150 nan 0.000 0.507 133 G N 1.703 110.566 108.800 0.105 0.000 2.213 133 G HA2 -0.182 3.778 3.960 0.001 0.000 0.226 133 G HA3 -0.182 3.778 3.960 0.001 0.000 0.226 133 G C 0.044 175.008 174.900 0.108 0.000 0.992 133 G CA 0.319 45.472 45.100 0.090 0.000 0.632 133 G HN 0.856 nan 8.290 nan 0.000 0.511 134 E N -0.248 120.031 120.200 0.132 0.000 2.343 134 E HA 0.480 4.830 4.350 0.001 0.000 0.269 134 E C -0.681 176.012 176.600 0.155 0.000 1.047 134 E CA -0.810 55.683 56.400 0.155 0.000 0.874 134 E CB 1.129 30.935 29.700 0.176 0.000 1.033 134 E HN 0.274 nan 8.360 nan 0.000 0.409 135 Y N 2.863 123.196 120.300 0.056 0.000 2.327 135 Y HA 0.331 4.882 4.550 0.001 0.000 0.336 135 Y C -0.467 175.524 175.900 0.152 0.000 1.035 135 Y CA -0.475 57.645 58.100 0.033 0.000 1.165 135 Y CB 0.548 38.987 38.460 -0.035 0.000 1.181 135 Y HN 0.255 nan 8.280 nan 0.000 0.494 136 V N 2.825 122.538 119.914 -0.335 0.000 3.114 136 V HA 0.509 4.629 4.120 0.001 0.000 0.308 136 V C -1.498 174.445 176.094 -0.251 0.000 1.168 136 V CA -1.019 61.187 62.300 -0.156 0.000 1.015 136 V CB 2.158 33.827 31.823 -0.256 0.000 1.050 136 V HN 0.712 nan 8.190 nan 0.000 0.433 137 D N 2.581 122.938 120.400 -0.071 0.000 2.414 137 D HA 0.438 5.079 4.640 0.001 0.000 0.232 137 D C -0.549 175.694 176.300 -0.095 0.000 1.070 137 D CA -0.282 53.676 54.000 -0.069 0.000 0.839 137 D CB 1.628 42.466 40.800 0.063 0.000 1.079 137 D HN 0.709 nan 8.370 nan 0.000 0.521 138 L N 3.611 124.762 121.223 -0.121 0.000 2.701 138 L HA 0.396 4.736 4.340 0.001 0.000 0.237 138 L C 0.983 177.821 176.870 -0.054 0.000 1.204 138 L CA -0.736 54.050 54.840 -0.091 0.000 1.109 138 L CB 0.572 42.554 42.059 -0.128 0.000 1.409 138 L HN 0.673 nan 8.230 nan 0.000 0.428 139 G N 0.321 109.098 108.800 -0.039 0.000 2.531 139 G HA2 0.006 3.966 3.960 0.001 0.000 0.283 139 G HA3 0.006 3.966 3.960 0.001 0.000 0.283 139 G C 0.813 175.697 174.900 -0.026 0.000 1.068 139 G CA 0.252 45.337 45.100 -0.026 0.000 1.273 139 G HN 0.954 nan 8.290 nan 0.000 0.532 140 G N -1.901 106.886 108.800 -0.022 0.000 2.420 140 G HA2 0.039 3.999 3.960 0.001 0.000 0.221 140 G HA3 0.039 3.999 3.960 0.001 0.000 0.221 140 G C 1.127 176.012 174.900 -0.025 0.000 1.117 140 G CA 1.173 46.263 45.100 -0.017 0.000 0.657 140 G HN 2.370 nan 8.290 nan 0.000 0.512 141 V N -0.820 119.069 119.914 -0.042 0.000 2.539 141 V HA 0.941 5.062 4.120 0.001 0.000 0.292 141 V C 0.215 176.245 176.094 -0.106 0.000 1.045 141 V CA -0.001 62.262 62.300 -0.061 0.000 0.945 141 V CB 1.441 33.228 31.823 -0.059 0.000 0.993 141 V HN 2.097 nan 8.190 nan 0.000 0.464 142 A N 2.705 125.439 122.820 -0.143 0.000 2.449 142 A HA 1.049 5.370 4.320 0.001 0.000 0.302 142 A C -0.032 177.329 177.584 -0.372 0.000 1.048 142 A CA 0.001 51.851 52.037 -0.312 0.000 0.708 142 A CB 1.695 20.501 19.000 -0.324 0.000 1.274 142 A HN 2.057 nan 8.150 nan 0.000 0.410 143 G N -0.418 108.044 108.800 -0.564 0.000 2.606 143 G HA2 0.583 4.543 3.960 0.001 0.000 0.300 143 G HA3 0.583 4.543 3.960 0.001 0.000 0.300 143 G C -0.933 173.818 174.900 -0.248 0.000 1.360 143 G CA -0.285 44.648 45.100 -0.278 0.000 0.783 143 G HN 0.823 nan 8.290 nan 0.000 0.484 144 T N 0.786 115.388 114.554 0.080 0.000 2.780 144 T HA 0.453 4.804 4.350 0.001 0.000 0.294 144 T C 0.508 175.207 174.700 -0.002 0.000 0.949 144 T CA -0.263 61.899 62.100 0.103 0.000 1.074 144 T CB 1.569 70.525 68.868 0.146 0.000 0.910 144 T HN 0.431 nan 8.240 nan 0.000 0.501 145 V N 5.023 124.917 119.914 -0.032 0.000 2.637 145 V HA 0.115 4.235 4.120 0.001 0.000 0.296 145 V C 1.133 177.251 176.094 0.040 0.000 1.046 145 V CA 0.243 62.522 62.300 -0.034 0.000 1.066 145 V CB 0.586 32.399 31.823 -0.017 0.000 0.968 145 V HN 0.822 nan 8.190 nan 0.000 0.483 146 L N 3.259 124.507 121.223 0.041 0.000 2.347 146 L HA 0.295 4.636 4.340 0.001 0.000 0.196 146 L C 0.559 177.468 176.870 0.065 0.000 1.072 146 L CA 0.576 55.445 54.840 0.049 0.000 0.817 146 L CB 0.358 42.436 42.059 0.033 0.000 1.029 146 L HN 0.795 nan 8.230 nan 0.000 0.478 147 S N -1.000 114.744 115.700 0.075 0.000 2.563 147 S HA 0.460 4.930 4.470 0.001 0.000 0.279 147 S C -0.993 173.660 174.600 0.088 0.000 1.155 147 S CA -0.833 57.411 58.200 0.073 0.000 0.928 147 S CB 1.628 64.854 63.200 0.043 0.000 1.107 147 S HN -0.170 nan 8.310 nan 0.000 0.462 148 V N 3.365 123.334 119.914 0.092 0.000 2.364 148 V HA 0.467 4.587 4.120 0.001 0.000 0.272 148 V C -0.095 176.013 176.094 0.023 0.000 1.036 148 V CA -0.066 62.284 62.300 0.083 0.000 0.880 148 V CB 0.726 32.592 31.823 0.071 0.000 0.991 148 V HN 0.940 nan 8.190 nan 0.000 0.460 149 Q N 2.298 122.105 119.800 0.012 0.000 2.378 149 Q HA 0.525 4.866 4.340 0.001 0.000 0.276 149 Q C 1.278 177.217 176.000 -0.102 0.000 1.083 149 Q CA -0.867 54.911 55.803 -0.041 0.000 0.856 149 Q CB 2.078 30.797 28.738 -0.031 0.000 1.383 149 Q HN 0.590 nan 8.270 nan 0.000 0.458 150 I N -0.140 120.292 120.570 -0.230 0.000 2.404 150 I HA -0.428 3.743 4.170 0.001 0.000 0.236 150 I C 0.464 176.306 176.117 -0.459 0.000 0.953 150 I CA 2.050 63.056 61.300 -0.490 0.000 1.253 150 I CB 0.077 37.555 38.000 -0.870 0.000 0.960 150 I HN 0.664 nan 8.210 nan 0.000 0.402 151 F N -0.196 119.751 119.950 -0.004 0.000 2.740 151 F HA 0.272 4.799 4.527 0.001 0.000 0.304 151 F C 0.760 176.564 175.800 0.007 0.000 1.098 151 F CA 0.175 58.172 58.000 -0.005 0.000 1.258 151 F CB -0.128 38.867 39.000 -0.008 0.000 1.061 151 F HN 0.045 nan 8.300 nan 0.000 0.598 152 S N -1.134 114.661 115.700 0.159 0.000 2.536 152 S HA 0.673 5.143 4.470 0.001 0.000 0.271 152 S C -0.616 174.035 174.600 0.085 0.000 1.134 152 S CA -0.701 57.570 58.200 0.118 0.000 0.897 152 S CB 2.058 65.329 63.200 0.118 0.000 1.094 152 S HN -0.104 nan 8.310 nan 0.000 0.473 153 T N 2.358 116.963 114.554 0.085 0.000 2.859 153 T HA 0.700 5.051 4.350 0.001 0.000 0.281 153 T C -0.609 174.120 174.700 0.048 0.000 1.005 153 T CA -0.474 61.681 62.100 0.091 0.000 1.025 153 T CB 1.531 70.491 68.868 0.154 0.000 0.977 153 T HN 0.702 nan 8.240 nan 0.000 0.458 154 T N 4.198 118.776 114.554 0.041 0.000 2.792 154 T HA 0.656 5.007 4.350 0.001 0.000 0.280 154 T C -0.129 174.568 174.700 -0.005 0.000 0.990 154 T CA -0.794 61.316 62.100 0.016 0.000 0.960 154 T CB 0.646 69.529 68.868 0.024 0.000 0.939 154 T HN 0.650 nan 8.240 nan 0.000 0.439 155 M N 1.235 120.816 119.600 -0.031 0.000 2.658 155 M HA 0.699 5.180 4.480 0.001 0.000 0.295 155 M C -0.822 175.462 176.300 -0.026 0.000 1.248 155 M CA -1.165 54.105 55.300 -0.050 0.000 0.843 155 M CB 2.613 35.141 32.600 -0.121 0.000 1.749 155 M HN 0.252 nan 8.290 nan 0.000 0.464 156 R N 1.632 122.126 120.500 -0.009 0.000 2.409 156 R HA 0.423 4.763 4.340 0.001 0.000 0.313 156 R C -0.970 175.349 176.300 0.033 0.000 0.953 156 R CA -0.265 55.842 56.100 0.012 0.000 0.849 156 R CB 1.670 31.983 30.300 0.022 0.000 1.171 156 R HN 1.007 nan 8.270 nan 0.000 0.458 157 T N 1.278 115.846 114.554 0.024 0.000 2.930 157 T HA 0.123 4.474 4.350 0.001 0.000 0.306 157 T C 1.624 176.361 174.700 0.062 0.000 1.045 157 T CA 0.046 62.174 62.100 0.048 0.000 1.134 157 T CB 1.573 70.453 68.868 0.020 0.000 0.961 157 T HN 0.637 nan 8.240 nan 0.000 0.545 158 A N 2.778 125.655 122.820 0.095 0.000 2.023 158 A HA -0.229 4.091 4.320 0.001 0.000 0.223 158 A C 1.842 179.428 177.584 0.003 0.000 1.180 158 A CA 2.387 54.438 52.037 0.023 0.000 0.659 158 A CB -1.137 17.838 19.000 -0.042 0.000 0.817 158 A HN 1.086 nan 8.150 nan 0.000 0.466 159 D N -4.581 115.825 120.400 0.010 0.000 2.360 159 D HA 0.375 5.016 4.640 0.001 0.000 0.210 159 D C 1.039 177.342 176.300 0.005 0.000 1.047 159 D CA 0.993 54.995 54.000 0.004 0.000 0.854 159 D CB 0.135 40.937 40.800 0.002 0.000 0.936 159 D HN 0.724 nan 8.370 nan 0.000 0.514 160 G N -0.060 108.746 108.800 0.010 0.000 2.205 160 G HA2 -0.224 3.736 3.960 0.001 0.000 0.180 160 G HA3 -0.224 3.736 3.960 0.001 0.000 0.180 160 G C 0.003 174.907 174.900 0.007 0.000 1.004 160 G CA -0.365 44.740 45.100 0.008 0.000 0.670 160 G HN 0.315 nan 8.290 nan 0.000 0.496 161 K N 0.539 120.942 120.400 0.006 0.000 2.355 161 K HA 0.488 4.809 4.320 0.001 0.000 0.270 161 K C 0.128 176.729 176.600 0.002 0.000 1.003 161 K CA -0.161 56.128 56.287 0.003 0.000 0.957 161 K CB 1.048 33.548 32.500 0.000 0.000 0.939 161 K HN 0.066 nan 8.250 nan 0.000 0.482 162 I N 3.705 124.276 120.570 0.001 0.000 2.359 162 I HA 0.323 4.493 4.170 0.001 0.000 0.294 162 I C 0.153 176.267 176.117 -0.005 0.000 0.987 162 I CA -0.572 60.727 61.300 -0.001 0.000 1.225 162 I CB 1.089 39.091 38.000 0.004 0.000 1.366 162 I HN 0.493 nan 8.210 nan 0.000 0.466 163 I N 6.054 126.616 120.570 -0.012 0.000 2.474 163 I HA 0.410 4.580 4.170 0.001 0.000 0.294 163 I C -0.562 175.548 176.117 -0.011 0.000 1.005 163 I CA -0.876 60.415 61.300 -0.016 0.000 1.113 163 I CB 2.422 40.403 38.000 -0.031 0.000 1.289 163 I HN 0.085 nan 8.210 nan 0.000 0.436 164 V N 7.161 127.073 119.914 -0.002 0.000 2.350 164 V HA 0.459 4.579 4.120 0.001 0.000 0.285 164 V C -0.098 176.002 176.094 0.011 0.000 1.014 164 V CA -0.365 61.941 62.300 0.010 0.000 0.831 164 V CB 1.334 33.169 31.823 0.019 0.000 1.000 164 V HN 0.449 nan 8.190 nan 0.000 0.433 165 I N 6.873 127.452 120.570 0.014 0.000 2.441 165 I HA 0.447 4.618 4.170 0.001 0.000 0.295 165 I C -2.479 173.664 176.117 0.042 0.000 0.994 165 I CA -2.339 58.971 61.300 0.016 0.000 1.144 165 I CB 2.509 40.509 38.000 0.000 0.000 1.314 165 I HN 0.385 nan 8.210 nan 0.000 0.445 166 P HA 0.165 nan 4.420 nan 0.000 0.276 166 P C -0.085 177.257 177.300 0.070 0.000 1.235 166 P CA -0.199 62.937 63.100 0.059 0.000 0.772 166 P CB 0.486 32.207 31.700 0.035 0.000 0.871 167 N N 2.683 121.440 118.700 0.095 0.000 2.132 167 N HA -0.167 4.573 4.740 0.001 0.000 0.191 167 N C 2.054 177.605 175.510 0.068 0.000 1.015 167 N CA 2.030 55.134 53.050 0.091 0.000 0.864 167 N CB -0.980 37.560 38.487 0.088 0.000 1.006 167 N HN 0.571 nan 8.380 nan 0.000 0.430 168 G N 0.857 109.691 108.800 0.058 0.000 2.421 168 G HA2 -0.278 3.682 3.960 0.001 0.000 0.216 168 G HA3 -0.278 3.682 3.960 0.001 0.000 0.216 168 G C 1.525 176.441 174.900 0.027 0.000 1.171 168 G CA 0.831 45.952 45.100 0.035 0.000 0.775 168 G HN 0.325 nan 8.290 nan 0.000 0.543 169 K N 0.067 120.484 120.400 0.027 0.000 2.032 169 K HA -0.017 4.303 4.320 0.001 0.000 0.209 169 K C 2.528 179.144 176.600 0.026 0.000 1.048 169 K CA 1.074 57.373 56.287 0.019 0.000 0.927 169 K CB -0.268 32.241 32.500 0.014 0.000 0.712 169 K HN 0.361 nan 8.250 nan 0.000 0.441 170 I N 0.684 121.282 120.570 0.047 0.000 2.163 170 I HA -0.290 3.881 4.170 0.001 0.000 0.243 170 I C 2.341 178.497 176.117 0.064 0.000 1.085 170 I CA 0.946 62.289 61.300 0.071 0.000 1.347 170 I CB -0.220 37.864 38.000 0.140 0.000 1.044 170 I HN 0.205 nan 8.210 nan 0.000 0.408 171 I N 0.702 121.300 120.570 0.046 0.000 2.676 171 I HA -0.095 4.075 4.170 0.001 0.000 0.259 171 I C 2.041 178.156 176.117 -0.003 0.000 1.194 171 I CA 0.959 62.269 61.300 0.017 0.000 1.473 171 I CB -0.216 37.786 38.000 0.004 0.000 1.096 171 I HN 0.095 nan 8.210 nan 0.000 0.443 172 A N -0.622 122.199 122.820 0.002 0.000 2.465 172 A HA 0.681 5.001 4.320 0.001 0.000 0.255 172 A C 1.051 178.631 177.584 -0.006 0.000 1.274 172 A CA 0.259 52.292 52.037 -0.007 0.000 0.920 172 A CB -0.708 18.288 19.000 -0.006 0.000 1.033 172 A HN 0.335 nan 8.150 nan 0.000 0.516 173 G N -0.570 108.230 108.800 0.000 0.000 2.568 173 G HA2 0.462 4.422 3.960 0.001 0.000 0.313 173 G HA3 0.462 4.422 3.960 0.001 0.000 0.313 173 G C -0.852 174.047 174.900 -0.002 0.000 1.227 173 G CA -0.770 44.328 45.100 -0.002 0.000 0.979 173 G HN 0.131 nan 8.290 nan 0.000 0.486 174 N N -0.453 118.241 118.700 -0.010 0.000 2.441 174 N HA 0.167 4.907 4.740 0.001 0.000 0.251 174 N C -0.204 175.303 175.510 -0.004 0.000 1.242 174 N CA 0.223 53.265 53.050 -0.013 0.000 0.898 174 N CB 1.049 39.522 38.487 -0.024 0.000 1.100 174 N HN 0.275 nan 8.380 nan 0.000 0.443 175 I N 2.675 123.248 120.570 0.005 0.000 2.359 175 I HA 0.310 4.481 4.170 0.001 0.000 0.284 175 I C -0.077 176.029 176.117 -0.018 0.000 1.018 175 I CA -0.511 60.805 61.300 0.027 0.000 1.173 175 I CB 0.723 38.791 38.000 0.113 0.000 1.326 175 I HN 0.223 nan 8.210 nan 0.000 0.462 176 I N 6.277 126.805 120.570 -0.070 0.000 2.325 176 I HA 0.200 4.370 4.170 0.001 0.000 0.291 176 I C 0.219 176.234 176.117 -0.169 0.000 1.019 176 I CA -0.123 61.077 61.300 -0.167 0.000 1.302 176 I CB 0.752 38.603 38.000 -0.248 0.000 1.401 176 I HN 0.526 nan 8.210 nan 0.000 0.485 177 N N 6.519 125.126 118.700 -0.154 0.000 2.518 177 N HA 0.239 4.980 4.740 0.001 0.000 0.254 177 N C 0.265 175.740 175.510 -0.058 0.000 0.979 177 N CA -0.338 52.695 53.050 -0.029 0.000 0.930 177 N CB 0.837 39.359 38.487 0.058 0.000 1.152 177 N HN 0.361 nan 8.380 nan 0.000 0.505 178 F N 1.092 121.084 119.950 0.070 0.000 2.407 178 F HA -0.001 4.526 4.527 0.001 0.000 0.299 178 F C 2.020 177.872 175.800 0.087 0.000 1.097 178 F CA 0.694 58.753 58.000 0.098 0.000 1.422 178 F CB 0.436 39.557 39.000 0.202 0.000 1.067 178 F HN 0.424 nan 8.300 nan 0.000 0.539 179 S N -1.480 114.369 115.700 0.248 0.000 2.520 179 S HA 0.099 4.569 4.470 0.001 0.000 0.219 179 S C 1.783 176.457 174.600 0.124 0.000 1.028 179 S CA -0.330 57.976 58.200 0.178 0.000 0.921 179 S CB 0.219 63.527 63.200 0.179 0.000 0.844 179 S HN 0.200 nan 8.310 nan 0.000 0.495 180 R N 1.529 122.096 120.500 0.111 0.000 2.115 180 R HA 0.088 4.429 4.340 0.001 0.000 0.226 180 R C 0.410 176.755 176.300 0.074 0.000 1.100 180 R CA 0.812 56.964 56.100 0.086 0.000 0.980 180 R CB 0.129 30.476 30.300 0.079 0.000 0.875 180 R HN 0.161 nan 8.270 nan 0.000 0.445 181 E N 0.166 120.414 120.200 0.079 0.000 2.313 181 E HA 0.050 4.400 4.350 0.001 0.000 0.276 181 E C -1.743 174.912 176.600 0.092 0.000 1.031 181 E CA -1.867 54.582 56.400 0.082 0.000 0.857 181 E CB 1.331 31.089 29.700 0.095 0.000 1.040 181 E HN -0.002 nan 8.360 nan 0.000 0.408 182 P HA 0.033 nan 4.420 nan 0.000 0.239 182 P C -0.312 177.048 177.300 0.100 0.000 1.188 182 P CA 0.206 63.352 63.100 0.077 0.000 0.794 182 P CB 0.564 32.297 31.700 0.055 0.000 0.937 183 V N 0.138 120.137 119.914 0.141 0.000 2.638 183 V HA 0.534 4.655 4.120 0.001 0.000 0.306 183 V C -0.780 175.542 176.094 0.380 0.000 1.052 183 V CA -0.881 61.550 62.300 0.218 0.000 0.885 183 V CB 2.530 34.458 31.823 0.174 0.000 0.999 183 V HN -0.090 nan 8.190 nan 0.000 0.424 184 R N 4.066 124.767 120.500 0.334 0.000 2.885 184 R HA 0.681 5.021 4.340 0.001 0.000 0.260 184 R C -1.233 174.924 176.300 -0.237 0.000 1.107 184 R CA -1.087 55.097 56.100 0.139 0.000 0.978 184 R CB 1.966 32.286 30.300 0.033 0.000 1.227 184 R HN 0.601 nan 8.270 nan 0.000 0.473 185 R N 1.763 121.854 120.500 -0.682 0.000 2.502 185 R HA 0.283 4.623 4.340 0.001 0.000 0.298 185 R C -1.386 174.573 176.300 -0.567 0.000 1.018 185 R CA -0.484 55.015 56.100 -1.002 0.000 0.899 185 R CB 1.025 30.027 30.300 -2.164 0.000 1.181 185 R HN 0.668 nan 8.270 nan 0.000 0.444 186 N N 2.380 120.822 118.700 -0.429 0.000 2.525 186 N HA 0.058 4.798 4.740 0.001 0.000 0.271 186 N C -0.667 174.569 175.510 -0.457 0.000 1.194 186 N CA 0.170 52.968 53.050 -0.420 0.000 0.964 186 N CB 1.384 39.596 38.487 -0.458 0.000 1.126 186 N HN 0.547 nan 8.380 nan 0.000 0.452 187 E N 1.961 121.891 120.200 -0.449 0.000 2.244 187 E HA 0.252 4.602 4.350 0.001 0.000 0.260 187 E C -1.276 175.122 176.600 -0.337 0.000 0.884 187 E CA -0.453 55.761 56.400 -0.310 0.000 0.777 187 E CB 0.605 30.208 29.700 -0.161 0.000 1.197 187 E HN 0.289 nan 8.360 nan 0.000 0.416 188 F N 3.978 123.939 119.950 0.019 0.000 2.385 188 F HA 0.455 4.982 4.527 0.001 0.000 0.336 188 F C 0.494 176.312 175.800 0.029 0.000 1.100 188 F CA -0.675 57.327 58.000 0.003 0.000 1.116 188 F CB 1.046 39.982 39.000 -0.106 0.000 1.166 188 F HN 0.333 nan 8.300 nan 0.000 0.511 189 I N 4.454 125.155 120.570 0.219 0.000 2.411 189 I HA 0.319 4.489 4.170 0.001 0.000 0.284 189 I C -1.123 175.088 176.117 0.156 0.000 1.012 189 I CA -0.563 60.836 61.300 0.165 0.000 1.119 189 I CB 1.193 39.260 38.000 0.112 0.000 1.261 189 I HN 0.390 nan 8.210 nan 0.000 0.448 190 I N 5.814 126.495 120.570 0.186 0.000 2.378 190 I HA 0.451 4.621 4.170 0.001 0.000 0.291 190 I C 0.606 176.899 176.117 0.293 0.000 0.992 190 I CA -0.168 61.245 61.300 0.188 0.000 1.154 190 I CB 1.814 39.900 38.000 0.144 0.000 1.315 190 I HN 0.466 nan 8.210 nan 0.000 0.448 191 G N 5.832 114.798 108.800 0.278 0.000 2.335 191 G HA2 0.626 4.587 3.960 0.001 0.000 0.316 191 G HA3 0.626 4.587 3.960 0.001 0.000 0.316 191 G C -0.626 174.504 174.900 0.383 0.000 1.129 191 G CA -0.459 44.811 45.100 0.283 0.000 0.899 191 G HN 0.584 nan 8.290 nan 0.000 0.448 192 V N 0.086 120.193 119.914 0.322 0.000 3.113 192 V HA 0.937 5.058 4.120 0.001 0.000 0.316 192 V C 0.537 176.710 176.094 0.133 0.000 1.125 192 V CA -0.967 61.467 62.300 0.224 0.000 1.026 192 V CB 1.345 33.273 31.823 0.175 0.000 1.080 192 V HN 1.218 nan 8.190 nan 0.000 0.444 193 A N 0.483 123.350 122.820 0.078 0.000 2.425 193 A HA 0.481 4.802 4.320 0.001 0.000 0.242 193 A C 0.402 178.052 177.584 0.111 0.000 1.077 193 A CA -0.020 52.083 52.037 0.111 0.000 0.781 193 A CB -0.317 18.722 19.000 0.064 0.000 1.020 193 A HN 0.996 nan 8.150 nan 0.000 0.494 194 Y N 0.551 120.872 120.300 0.035 0.000 2.274 194 Y HA -0.177 4.373 4.550 0.000 0.000 0.290 194 Y C 1.940 177.851 175.900 0.018 0.000 1.145 194 Y CA 2.324 60.441 58.100 0.029 0.000 1.203 194 Y CB 0.070 38.541 38.460 0.019 0.000 0.984 194 Y HN 0.791 nan 8.280 nan 0.000 0.533 195 D N -1.350 119.136 120.400 0.144 0.000 2.325 195 D HA 0.020 4.661 4.640 0.001 0.000 0.234 195 D C -0.005 176.304 176.300 0.015 0.000 1.122 195 D CA 0.136 54.178 54.000 0.068 0.000 0.850 195 D CB -0.312 40.517 40.800 0.048 0.000 0.921 195 D HN 0.026 nan 8.370 nan 0.000 0.513 196 S N 0.655 116.356 115.700 0.002 0.000 2.584 196 S HA 0.058 4.528 4.470 0.001 0.000 0.273 196 S C -0.053 174.523 174.600 -0.039 0.000 1.311 196 S CA -0.689 57.479 58.200 -0.053 0.000 1.034 196 S CB 1.530 64.679 63.200 -0.086 0.000 0.939 196 S HN 0.195 nan 8.310 nan 0.000 0.513 197 D N 2.177 122.530 120.400 -0.080 0.000 2.358 197 D HA 0.032 4.673 4.640 0.001 0.000 0.258 197 D C 1.223 177.496 176.300 -0.046 0.000 1.223 197 D CA -0.352 53.613 54.000 -0.058 0.000 0.886 197 D CB 0.368 41.121 40.800 -0.080 0.000 1.120 197 D HN 0.242 nan 8.370 nan 0.000 0.482 198 I N 3.396 123.983 120.570 0.029 0.000 2.163 198 I HA -0.244 3.927 4.170 0.001 0.000 0.243 198 I C 1.739 177.883 176.117 0.046 0.000 1.085 198 I CA 1.012 62.388 61.300 0.127 0.000 1.347 198 I CB -0.833 37.246 38.000 0.131 0.000 1.044 198 I HN 0.422 nan 8.210 nan 0.000 0.408 199 D N 0.441 120.844 120.400 0.005 0.000 2.144 199 D HA -0.205 4.435 4.640 0.001 0.000 0.199 199 D C 2.213 178.468 176.300 -0.075 0.000 0.984 199 D CA 1.020 55.009 54.000 -0.019 0.000 0.834 199 D CB -0.134 40.656 40.800 -0.016 0.000 0.955 199 D HN 0.455 nan 8.370 nan 0.000 0.465 200 Q N 0.399 120.132 119.800 -0.113 0.000 2.079 200 Q HA -0.110 4.230 4.340 0.001 0.000 0.200 200 Q C 2.210 178.056 176.000 -0.257 0.000 0.974 200 Q CA 0.880 56.583 55.803 -0.167 0.000 0.840 200 Q CB 0.165 28.792 28.738 -0.184 0.000 0.898 200 Q HN 0.065 nan 8.270 nan 0.000 0.430 201 V N 1.463 121.163 119.914 -0.356 0.000 2.255 201 V HA -0.305 3.815 4.120 0.001 0.000 0.247 201 V C 2.259 178.128 176.094 -0.374 0.000 1.051 201 V CA 2.065 64.033 62.300 -0.552 0.000 1.018 201 V CB -0.492 30.756 31.823 -0.958 0.000 0.641 201 V HN 0.355 nan 8.190 nan 0.000 0.445 202 K N -0.436 119.797 120.400 -0.277 0.000 2.063 202 K HA -0.296 4.024 4.320 0.001 0.000 0.208 202 K C 2.253 178.813 176.600 -0.066 0.000 1.048 202 K CA 1.993 58.212 56.287 -0.113 0.000 0.928 202 K CB -0.211 32.290 32.500 0.002 0.000 0.713 202 K HN 0.405 nan 8.250 nan 0.000 0.442 203 Q N 1.235 120.990 119.800 -0.075 0.000 2.079 203 Q HA -0.067 4.274 4.340 0.001 0.000 0.200 203 Q C 1.846 177.822 176.000 -0.039 0.000 0.974 203 Q CA 1.297 57.072 55.803 -0.048 0.000 0.840 203 Q CB -0.054 28.652 28.738 -0.054 0.000 0.898 203 Q HN 0.294 nan 8.270 nan 0.000 0.430 204 I N -0.274 120.263 120.570 -0.055 0.000 2.163 204 I HA -0.280 3.891 4.170 0.001 0.000 0.240 204 I C 2.069 178.210 176.117 0.041 0.000 1.081 204 I CA 0.935 62.235 61.300 -0.000 0.000 1.353 204 I CB -0.320 37.689 38.000 0.014 0.000 1.054 204 I HN 0.216 nan 8.210 nan 0.000 0.407 205 L N -0.004 121.252 121.223 0.055 0.000 2.012 205 L HA -0.242 4.099 4.340 0.001 0.000 0.210 205 L C 2.663 179.529 176.870 -0.007 0.000 1.073 205 L CA 1.752 56.600 54.840 0.014 0.000 0.748 205 L CB -0.964 41.099 42.059 0.005 0.000 0.891 205 L HN 0.225 nan 8.230 nan 0.000 0.431 206 T N -0.544 114.011 114.554 0.002 0.000 2.759 206 T HA -0.147 4.204 4.350 0.001 0.000 0.269 206 T C 1.686 176.389 174.700 0.006 0.000 1.042 206 T CA 1.351 63.458 62.100 0.011 0.000 1.140 206 T CB -0.220 68.657 68.868 0.015 0.000 0.864 206 T HN 0.282 nan 8.240 nan 0.000 0.455 207 N N 0.707 119.407 118.700 -0.001 0.000 2.459 207 N HA 0.132 4.872 4.740 0.001 0.000 0.181 207 N C 1.738 177.245 175.510 -0.006 0.000 1.046 207 N CA 0.465 53.514 53.050 -0.002 0.000 0.904 207 N CB -0.137 38.347 38.487 -0.005 0.000 0.964 207 N HN 0.424 nan 8.380 nan 0.000 0.444 208 I N 1.135 121.695 120.570 -0.016 0.000 2.193 208 I HA -0.188 3.982 4.170 0.001 0.000 0.240 208 I C 2.207 178.306 176.117 -0.030 0.000 1.084 208 I CA 0.806 62.085 61.300 -0.036 0.000 1.365 208 I CB -0.191 37.760 38.000 -0.080 0.000 1.064 208 I HN 0.050 nan 8.210 nan 0.000 0.410 209 I N -1.558 118.998 120.570 -0.024 0.000 2.439 209 I HA -0.204 3.966 4.170 0.001 0.000 0.251 209 I C 2.414 178.545 176.117 0.024 0.000 1.139 209 I CA 1.188 62.492 61.300 0.006 0.000 1.438 209 I CB -0.579 37.439 38.000 0.031 0.000 1.085 209 I HN 0.214 nan 8.210 nan 0.000 0.427 210 Q N 1.754 121.566 119.800 0.019 0.000 2.135 210 Q HA -0.159 4.181 4.340 0.001 0.000 0.204 210 Q C 2.553 178.565 176.000 0.020 0.000 0.981 210 Q CA 2.324 58.141 55.803 0.023 0.000 0.856 210 Q CB -0.228 28.520 28.738 0.017 0.000 0.902 210 Q HN 0.818 nan 8.270 nan 0.000 0.425 211 S N -0.657 115.050 115.700 0.013 0.000 2.478 211 S HA -0.008 4.462 4.470 0.001 0.000 0.222 211 S C 0.787 175.396 174.600 0.015 0.000 1.008 211 S CA -0.097 58.110 58.200 0.011 0.000 0.928 211 S CB 0.116 63.319 63.200 0.005 0.000 0.781 211 S HN 0.098 nan 8.310 nan 0.000 0.518 212 E N 2.683 122.894 120.200 0.017 0.000 2.292 212 E HA 0.104 4.454 4.350 0.001 0.000 0.265 212 E C 0.010 176.632 176.600 0.036 0.000 1.093 212 E CA -0.025 56.390 56.400 0.026 0.000 0.922 212 E CB 0.224 29.941 29.700 0.028 0.000 1.001 212 E HN 0.152 nan 8.360 nan 0.000 0.444 213 D N 4.411 124.832 120.400 0.034 0.000 2.178 213 D HA -0.108 4.532 4.640 0.001 0.000 0.202 213 D C 1.135 177.462 176.300 0.046 0.000 0.974 213 D CA 0.854 54.876 54.000 0.036 0.000 0.841 213 D CB 0.094 40.913 40.800 0.031 0.000 0.953 213 D HN 0.463 nan 8.370 nan 0.000 0.478 214 R N 0.015 120.545 120.500 0.051 0.000 2.280 214 R HA 0.124 4.465 4.340 0.001 0.000 0.207 214 R C 0.695 177.041 176.300 0.076 0.000 1.043 214 R CA 0.126 56.262 56.100 0.060 0.000 1.006 214 R CB 0.160 30.496 30.300 0.060 0.000 0.885 214 R HN 0.174 nan 8.270 nan 0.000 0.467 215 I N 2.133 122.751 120.570 0.080 0.000 2.396 215 I HA 0.000 4.171 4.170 0.001 0.000 0.289 215 I C -0.260 175.917 176.117 0.101 0.000 1.056 215 I CA -0.513 60.849 61.300 0.103 0.000 1.365 215 I CB 0.887 38.949 38.000 0.102 0.000 1.407 215 I HN -0.071 nan 8.210 nan 0.000 0.509 216 L N 9.185 130.483 121.223 0.126 0.000 2.530 216 L HA 0.040 4.380 4.340 0.001 0.000 0.273 216 L C 1.441 178.365 176.870 0.091 0.000 1.141 216 L CA 0.424 55.324 54.840 0.101 0.000 0.905 216 L CB 0.076 42.199 42.059 0.108 0.000 1.202 216 L HN 0.473 nan 8.230 nan 0.000 0.473 217 K N 1.778 122.214 120.400 0.060 0.000 2.365 217 K HA -0.024 4.296 4.320 0.001 0.000 0.197 217 K C 0.871 177.491 176.600 0.034 0.000 1.042 217 K CA 0.442 56.760 56.287 0.052 0.000 0.987 217 K CB 0.056 32.580 32.500 0.040 0.000 0.779 217 K HN 0.698 nan 8.250 nan 0.000 0.484 218 D N 0.249 120.659 120.400 0.016 0.000 2.340 218 D HA -0.030 4.610 4.640 0.001 0.000 0.220 218 D C 0.680 176.957 176.300 -0.038 0.000 1.039 218 D CA 0.092 54.087 54.000 -0.009 0.000 0.866 218 D CB 0.242 41.032 40.800 -0.018 0.000 0.913 218 D HN -0.034 nan 8.370 nan 0.000 0.523 219 R N 0.003 120.484 120.500 -0.032 0.000 3.006 219 R HA 0.268 4.608 4.340 0.001 0.000 0.235 219 R C -0.306 176.006 176.300 0.020 0.000 1.362 219 R CA -0.896 55.143 56.100 -0.100 0.000 1.067 219 R CB 1.381 31.509 30.300 -0.287 0.000 1.396 219 R HN -0.012 nan 8.270 nan 0.000 0.504 220 E N 1.205 121.427 120.200 0.038 0.000 2.829 220 E HA -0.179 4.171 4.350 0.001 0.000 0.264 220 E C -0.778 175.972 176.600 0.251 0.000 0.922 220 E CA 1.018 57.539 56.400 0.201 0.000 0.960 220 E CB 0.411 30.339 29.700 0.380 0.000 0.918 220 E HN 0.291 nan 8.360 nan 0.000 0.497 221 M N 4.007 123.707 119.600 0.167 0.000 2.850 221 M HA 0.115 4.596 4.480 0.001 0.000 0.288 221 M C -1.183 175.189 176.300 0.121 0.000 1.450 221 M CA -0.227 55.160 55.300 0.145 0.000 0.555 221 M CB 1.456 34.122 32.600 0.111 0.000 1.507 221 M HN 0.276 nan 8.290 nan 0.000 0.415 222 T N 1.237 115.869 114.554 0.131 0.000 2.729 222 T HA 0.415 4.766 4.350 0.001 0.000 0.296 222 T C -0.133 174.640 174.700 0.121 0.000 0.928 222 T CA -0.193 61.976 62.100 0.115 0.000 1.045 222 T CB 0.956 69.890 68.868 0.111 0.000 0.902 222 T HN 0.175 nan 8.240 nan 0.000 0.500 223 V N 5.783 125.767 119.914 0.116 0.000 2.407 223 V HA 0.626 4.747 4.120 0.001 0.000 0.291 223 V C 0.117 176.311 176.094 0.166 0.000 1.018 223 V CA -0.683 61.700 62.300 0.139 0.000 0.842 223 V CB 1.339 33.225 31.823 0.104 0.000 0.996 223 V HN 0.750 nan 8.190 nan 0.000 0.426 224 R N 2.852 123.485 120.500 0.220 0.000 2.629 224 R HA 0.482 4.822 4.340 0.001 0.000 0.266 224 R C -1.504 174.894 176.300 0.162 0.000 1.051 224 R CA -1.013 55.207 56.100 0.200 0.000 0.895 224 R CB 2.140 32.501 30.300 0.102 0.000 1.246 224 R HN 0.591 nan 8.270 nan 0.000 0.459 225 L N 2.562 123.780 121.223 -0.008 0.000 2.500 225 L HA 0.165 4.505 4.340 0.001 0.000 0.272 225 L C 0.280 177.003 176.870 -0.244 0.000 1.149 225 L CA 0.797 55.356 54.840 -0.469 0.000 0.897 225 L CB 0.387 42.181 42.059 -0.443 0.000 1.178 225 L HN 0.700 nan 8.230 nan 0.000 0.473 226 N N 2.897 121.449 118.700 -0.246 0.000 2.503 226 N HA 0.109 4.850 4.740 0.001 0.000 0.210 226 N C -0.587 174.862 175.510 -0.102 0.000 1.077 226 N CA 0.365 53.349 53.050 -0.110 0.000 0.855 226 N CB 0.484 38.944 38.487 -0.044 0.000 1.323 226 N HN 0.738 nan 8.380 nan 0.000 0.452 227 E N 0.401 120.519 120.200 -0.138 0.000 2.278 227 E HA 0.236 4.586 4.350 0.001 0.000 0.272 227 E C -1.340 175.192 176.600 -0.113 0.000 0.890 227 E CA -0.485 55.863 56.400 -0.087 0.000 0.770 227 E CB 1.023 30.701 29.700 -0.037 0.000 1.212 227 E HN 0.088 nan 8.360 nan 0.000 0.415 228 L N 4.283 125.465 121.223 -0.067 0.000 2.325 228 L HA 0.425 4.765 4.340 0.001 0.000 0.284 228 L C 0.752 177.669 176.870 0.078 0.000 1.089 228 L CA -0.190 54.637 54.840 -0.021 0.000 0.836 228 L CB 0.683 42.769 42.059 0.045 0.000 1.184 228 L HN 0.612 nan 8.230 nan 0.000 0.444 229 G N 1.348 110.226 108.800 0.130 0.000 2.753 229 G HA2 0.521 4.481 3.960 0.001 0.000 0.285 229 G HA3 0.521 4.481 3.960 0.001 0.000 0.285 229 G C 0.722 175.749 174.900 0.212 0.000 1.344 229 G CA 0.151 45.338 45.100 0.145 0.000 1.050 229 G HN 0.644 nan 8.290 nan 0.000 0.532 230 A N -0.583 122.323 122.820 0.144 0.000 1.845 230 A HA 0.121 4.441 4.320 0.001 0.000 0.215 230 A C 1.904 179.561 177.584 0.122 0.000 1.195 230 A CA 2.456 54.557 52.037 0.108 0.000 0.616 230 A CB -0.353 18.696 19.000 0.082 0.000 0.832 230 A HN 0.782 nan 8.150 nan 0.000 0.443 231 S N -1.328 114.476 115.700 0.174 0.000 3.009 231 S HA 0.347 4.818 4.470 0.001 0.000 0.254 231 S C -0.255 174.524 174.600 0.298 0.000 1.004 231 S CA 0.181 58.491 58.200 0.183 0.000 1.119 231 S CB 0.284 63.562 63.200 0.129 0.000 1.075 231 S HN 0.865 nan 8.310 nan 0.000 0.618 232 S N 0.562 116.476 115.700 0.356 0.000 2.537 232 S HA 0.667 5.138 4.470 0.001 0.000 0.270 232 S C -0.912 173.697 174.600 0.014 0.000 1.142 232 S CA -0.802 57.536 58.200 0.230 0.000 0.870 232 S CB 0.957 64.260 63.200 0.171 0.000 1.112 232 S HN 0.218 nan 8.310 nan 0.000 0.466 233 I N 2.636 123.065 120.570 -0.235 0.000 2.441 233 I HA 0.250 4.421 4.170 0.001 0.000 0.287 233 I C -0.518 175.524 176.117 -0.124 0.000 1.049 233 I CA -0.390 60.685 61.300 -0.376 0.000 1.381 233 I CB 0.600 38.337 38.000 -0.438 0.000 1.409 233 I HN 0.576 nan 8.210 nan 0.000 0.523 234 N N 7.263 125.854 118.700 -0.181 0.000 2.444 234 N HA 0.371 5.111 4.740 0.001 0.000 0.262 234 N C -1.009 174.399 175.510 -0.170 0.000 0.974 234 N CA -0.302 52.718 53.050 -0.050 0.000 0.933 234 N CB 1.119 39.599 38.487 -0.012 0.000 1.137 234 N HN 0.251 nan 8.380 nan 0.000 0.498 235 F N 0.512 120.498 119.950 0.060 0.000 2.404 235 F HA 0.368 4.895 4.527 0.001 0.000 0.339 235 F C 0.740 176.587 175.800 0.078 0.000 1.105 235 F CA -0.840 57.200 58.000 0.067 0.000 1.087 235 F CB 1.395 40.453 39.000 0.096 0.000 1.143 235 F HN 0.009 nan 8.300 nan 0.000 0.491 236 V N 5.159 125.204 119.914 0.219 0.000 2.398 236 V HA 0.643 4.764 4.120 0.001 0.000 0.286 236 V C -1.058 175.153 176.094 0.195 0.000 1.026 236 V CA -0.518 61.885 62.300 0.172 0.000 0.868 236 V CB 1.658 33.540 31.823 0.098 0.000 0.982 236 V HN 0.507 nan 8.190 nan 0.000 0.443 237 V N 7.822 127.864 119.914 0.215 0.000 2.495 237 V HA 0.650 4.771 4.120 0.001 0.000 0.298 237 V C -0.172 176.044 176.094 0.203 0.000 1.031 237 V CA -0.708 61.727 62.300 0.224 0.000 0.871 237 V CB 1.975 33.951 31.823 0.254 0.000 0.988 237 V HN 0.888 nan 8.190 nan 0.000 0.432 238 R N 3.187 123.768 120.500 0.135 0.000 2.502 238 R HA 0.776 5.116 4.340 0.001 0.000 0.300 238 R C -1.347 174.993 176.300 0.066 0.000 0.984 238 R CA -0.543 55.580 56.100 0.039 0.000 0.882 238 R CB 2.297 32.604 30.300 0.012 0.000 1.180 238 R HN 0.654 nan 8.270 nan 0.000 0.444 239 V N -0.807 119.109 119.914 0.004 0.000 2.888 239 V HA 0.668 4.788 4.120 0.001 0.000 0.309 239 V C -1.241 174.845 176.094 -0.012 0.000 1.114 239 V CA -1.229 61.128 62.300 0.095 0.000 0.940 239 V CB 1.717 33.637 31.823 0.161 0.000 1.021 239 V HN 0.636 nan 8.190 nan 0.000 0.426 240 W N 1.794 123.118 121.300 0.040 0.000 2.449 240 W HA 0.827 5.487 4.660 0.000 0.000 0.331 240 W C 0.420 176.957 176.519 0.031 0.000 1.119 240 W CA 0.119 57.480 57.345 0.026 0.000 1.240 240 W CB 2.077 31.549 29.460 0.021 0.000 1.251 240 W HN 0.855 nan 8.180 nan 0.000 0.576 241 S N 1.132 116.981 115.700 0.248 0.000 2.638 241 S HA 0.349 4.820 4.470 0.001 0.000 0.274 241 S C -0.779 173.911 174.600 0.151 0.000 1.157 241 S CA -1.209 57.086 58.200 0.159 0.000 0.826 241 S CB 1.165 64.419 63.200 0.091 0.000 1.139 241 S HN 0.352 nan 8.310 nan 0.000 0.474 242 N N 1.264 120.027 118.700 0.106 0.000 2.416 242 N HA 0.097 4.837 4.740 0.001 0.000 0.246 242 N C 1.203 176.756 175.510 0.072 0.000 1.260 242 N CA 0.062 53.166 53.050 0.089 0.000 0.897 242 N CB 0.643 39.168 38.487 0.064 0.000 1.110 242 N HN 0.573 nan 8.380 nan 0.000 0.439 243 S N 1.020 116.762 115.700 0.071 0.000 2.383 243 S HA -0.108 4.362 4.470 0.001 0.000 0.229 243 S C 1.836 176.445 174.600 0.016 0.000 1.030 243 S CA 1.736 59.967 58.200 0.051 0.000 1.002 243 S CB -0.451 62.789 63.200 0.066 0.000 0.829 243 S HN 0.735 nan 8.310 nan 0.000 0.467 244 G N 0.959 109.771 108.800 0.021 0.000 2.418 244 G HA2 -0.188 3.772 3.960 0.001 0.000 0.217 244 G HA3 -0.188 3.772 3.960 0.001 0.000 0.217 244 G C 1.139 176.038 174.900 -0.001 0.000 1.158 244 G CA 1.083 46.187 45.100 0.006 0.000 0.771 244 G HN 0.505 nan 8.290 nan 0.000 0.545 245 D N 0.110 120.519 120.400 0.015 0.000 2.224 245 D HA -0.043 4.597 4.640 0.001 0.000 0.205 245 D C 2.402 178.699 176.300 -0.005 0.000 0.965 245 D CA 0.109 54.121 54.000 0.020 0.000 0.852 245 D CB -0.192 40.633 40.800 0.042 0.000 0.947 245 D HN 0.285 nan 8.370 nan 0.000 0.494 246 L N 0.743 121.949 121.223 -0.029 0.000 2.034 246 L HA -0.346 3.995 4.340 0.001 0.000 0.217 246 L C 2.375 179.169 176.870 -0.127 0.000 1.077 246 L CA 1.717 56.516 54.840 -0.068 0.000 0.769 246 L CB -0.055 41.947 42.059 -0.095 0.000 0.890 246 L HN -0.045 nan 8.230 nan 0.000 0.435 247 Q N -0.101 119.579 119.800 -0.200 0.000 2.049 247 Q HA -0.180 4.160 4.340 0.001 0.000 0.198 247 Q C 1.885 177.678 176.000 -0.344 0.000 0.971 247 Q CA 2.287 57.845 55.803 -0.408 0.000 0.833 247 Q CB -0.219 28.240 28.738 -0.465 0.000 0.896 247 Q HN 0.574 nan 8.270 nan 0.000 0.434 248 N N -1.036 117.626 118.700 -0.064 0.000 2.188 248 N HA -0.096 4.644 4.740 0.001 0.000 0.184 248 N C 1.547 177.157 175.510 0.167 0.000 1.018 248 N CA 1.220 54.365 53.050 0.158 0.000 0.858 248 N CB -0.094 38.491 38.487 0.163 0.000 0.989 248 N HN 0.043 nan 8.380 nan 0.000 0.426 249 V N 0.274 120.250 119.914 0.102 0.000 2.343 249 V HA -0.273 3.848 4.120 0.001 0.000 0.247 249 V C 1.796 178.017 176.094 0.212 0.000 1.051 249 V CA 1.547 63.926 62.300 0.132 0.000 1.036 249 V CB -0.659 31.229 31.823 0.107 0.000 0.654 249 V HN 0.383 nan 8.190 nan 0.000 0.451 250 Y N -0.613 119.715 120.300 0.046 0.000 2.097 250 Y HA -0.277 4.273 4.550 0.001 0.000 0.282 250 Y C 2.392 178.435 175.900 0.238 0.000 1.152 250 Y CA 2.199 60.386 58.100 0.145 0.000 1.136 250 Y CB -0.269 38.075 38.460 -0.194 0.000 0.975 250 Y HN 0.216 nan 8.280 nan 0.000 0.498 251 W N 1.308 122.829 121.300 0.368 0.000 2.358 251 W HA -0.208 4.453 4.660 0.001 0.000 0.303 251 W C 2.228 178.773 176.519 0.043 0.000 1.208 251 W CA 1.521 58.996 57.345 0.216 0.000 1.274 251 W CB -1.043 28.509 29.460 0.153 0.000 1.138 251 W HN 0.289 nan 8.180 nan 0.000 0.515 252 D N -0.292 120.277 120.400 0.281 0.000 2.117 252 D HA -0.127 4.513 4.640 0.001 0.000 0.198 252 D C 2.213 178.515 176.300 0.003 0.000 0.982 252 D CA 1.433 55.505 54.000 0.120 0.000 0.828 252 D CB -0.283 40.582 40.800 0.107 0.000 0.967 252 D HN -0.049 nan 8.370 nan 0.000 0.464 253 V N 1.372 121.257 119.914 -0.048 0.000 2.594 253 V HA -0.195 3.926 4.120 0.001 0.000 0.253 253 V C 2.304 178.153 176.094 -0.408 0.000 1.069 253 V CA 0.835 62.986 62.300 -0.248 0.000 1.082 253 V CB -0.241 31.366 31.823 -0.360 0.000 0.680 253 V HN 0.114 nan 8.190 nan 0.000 0.469 254 L N 0.462 121.485 121.223 -0.333 0.000 2.034 254 L HA -0.066 4.274 4.340 0.001 0.000 0.203 254 L C 2.463 179.210 176.870 -0.205 0.000 1.074 254 L CA 2.314 56.949 54.840 -0.341 0.000 0.748 254 L CB -0.905 41.020 42.059 -0.225 0.000 0.905 254 L HN 0.416 nan 8.230 nan 0.000 0.439 255 E N -0.595 119.551 120.200 -0.091 0.000 2.136 255 E HA -0.378 3.973 4.350 0.001 0.000 0.202 255 E C 2.337 178.888 176.600 -0.081 0.000 1.019 255 E CA 1.893 58.254 56.400 -0.065 0.000 0.819 255 E CB -0.100 29.584 29.700 -0.026 0.000 0.739 255 E HN 0.359 nan 8.360 nan 0.000 0.458 256 R N 0.304 120.740 120.500 -0.106 0.000 2.070 256 R HA -0.082 4.258 4.340 0.001 0.000 0.232 256 R C 2.433 178.656 176.300 -0.129 0.000 1.138 256 R CA 1.838 57.878 56.100 -0.100 0.000 0.936 256 R CB -0.454 29.779 30.300 -0.111 0.000 0.839 256 R HN 0.261 nan 8.270 nan 0.000 0.429 257 I N 0.883 121.301 120.570 -0.254 0.000 2.145 257 I HA -0.392 3.778 4.170 0.001 0.000 0.244 257 I C 2.326 178.299 176.117 -0.240 0.000 1.075 257 I CA 1.835 62.896 61.300 -0.399 0.000 1.332 257 I CB -0.430 37.189 38.000 -0.635 0.000 1.033 257 I HN 0.217 nan 8.210 nan 0.000 0.410 258 K N 1.475 121.805 120.400 -0.118 0.000 2.032 258 K HA -0.191 4.130 4.320 0.001 0.000 0.209 258 K C 2.130 178.831 176.600 0.169 0.000 1.048 258 K CA 1.684 58.039 56.287 0.112 0.000 0.927 258 K CB -0.304 32.167 32.500 -0.048 0.000 0.712 258 K HN 0.163 nan 8.250 nan 0.000 0.441 259 R N 0.250 120.788 120.500 0.063 0.000 2.070 259 R HA -0.077 4.264 4.340 0.001 0.000 0.233 259 R C 2.351 178.703 176.300 0.085 0.000 1.137 259 R CA 1.645 57.783 56.100 0.062 0.000 0.945 259 R CB -0.347 29.966 30.300 0.022 0.000 0.845 259 R HN 0.315 nan 8.270 nan 0.000 0.430 260 E N 0.231 120.487 120.200 0.092 0.000 2.051 260 E HA -0.181 4.169 4.350 0.001 0.000 0.192 260 E C 1.967 178.676 176.600 0.182 0.000 0.991 260 E CA 1.160 57.630 56.400 0.117 0.000 0.799 260 E CB -0.273 29.504 29.700 0.127 0.000 0.748 260 E HN 0.200 nan 8.360 nan 0.000 0.449 261 F N 2.021 121.933 119.950 -0.064 0.000 2.126 261 F HA -0.185 4.342 4.527 0.001 0.000 0.299 261 F C 2.095 177.777 175.800 -0.196 0.000 1.096 261 F CA 1.212 59.106 58.000 -0.176 0.000 1.255 261 F CB -0.626 38.199 39.000 -0.291 0.000 0.997 261 F HN -0.017 nan 8.300 nan 0.000 0.479 262 D N -0.316 120.137 120.400 0.089 0.000 2.084 262 D HA -0.098 4.542 4.640 0.001 0.000 0.196 262 D C 2.366 178.661 176.300 -0.009 0.000 0.985 262 D CA 1.541 55.553 54.000 0.020 0.000 0.826 262 D CB -0.686 40.158 40.800 0.074 0.000 0.978 262 D HN 0.175 nan 8.370 nan 0.000 0.456 263 A N 0.500 123.326 122.820 0.011 0.000 2.019 263 A HA 0.024 4.344 4.320 0.001 0.000 0.219 263 A C 2.112 179.675 177.584 -0.035 0.000 1.164 263 A CA 1.885 53.917 52.037 -0.008 0.000 0.644 263 A CB -0.414 18.588 19.000 0.004 0.000 0.805 263 A HN 0.228 nan 8.150 nan 0.000 0.449 264 A N -2.244 120.542 122.820 -0.056 0.000 2.178 264 A HA 0.431 4.751 4.320 0.001 0.000 0.211 264 A C 1.736 179.237 177.584 -0.138 0.000 1.157 264 A CA 1.189 53.165 52.037 -0.100 0.000 0.780 264 A CB -0.552 18.369 19.000 -0.133 0.000 0.828 264 A HN 1.807 nan 8.150 nan 0.000 0.476 265 G N -0.951 107.766 108.800 -0.138 0.000 2.159 265 G HA2 -0.175 3.785 3.960 0.001 0.000 0.227 265 G HA3 -0.175 3.785 3.960 0.001 0.000 0.227 265 G C 0.063 174.841 174.900 -0.203 0.000 0.986 265 G CA 0.072 45.088 45.100 -0.141 0.000 0.651 265 G HN 0.401 nan 8.290 nan 0.000 0.523 266 I N 1.651 122.035 120.570 -0.310 0.000 2.395 266 I HA 0.428 4.599 4.170 0.001 0.000 0.289 266 I C 0.579 176.444 176.117 -0.421 0.000 1.023 266 I CA -0.166 60.880 61.300 -0.423 0.000 1.350 266 I CB 1.648 39.179 38.000 -0.781 0.000 1.409 266 I HN 0.132 nan 8.210 nan 0.000 0.507 267 S N 6.417 121.925 115.700 -0.319 0.000 2.442 267 S HA 0.501 4.971 4.470 0.001 0.000 0.297 267 S C -0.479 173.980 174.600 -0.235 0.000 1.131 267 S CA -0.608 57.429 58.200 -0.271 0.000 1.092 267 S CB 0.270 63.390 63.200 -0.134 0.000 0.998 267 S HN 0.299 nan 8.310 nan 0.000 0.478 268 F N 6.501 126.461 119.950 0.018 0.000 2.466 268 F HA 0.295 4.823 4.527 0.001 0.000 0.363 268 F C -1.383 174.367 175.800 -0.083 0.000 1.109 268 F CA -1.596 56.411 58.000 0.011 0.000 1.161 268 F CB 0.445 39.445 39.000 -0.000 0.000 1.117 268 F HN 0.396 nan 8.300 nan 0.000 0.539 269 P HA 0.132 nan 4.420 nan 0.000 0.284 269 P C -0.916 176.427 177.300 0.072 0.000 1.253 269 P CA -0.336 62.794 63.100 0.050 0.000 0.800 269 P CB 0.812 32.585 31.700 0.121 0.000 0.961 270 Y N 1.875 122.245 120.300 0.116 0.000 2.258 270 Y HA 0.215 4.766 4.550 0.001 0.000 0.345 270 Y C -1.400 174.550 175.900 0.083 0.000 1.303 270 Y CA -1.880 56.275 58.100 0.091 0.000 1.537 270 Y CB -1.355 37.149 38.460 0.072 0.000 1.383 270 Y HN 0.311 nan 8.280 nan 0.000 0.606 271 P HA 0.075 nan 4.420 nan 0.000 0.271 271 P C -0.740 176.637 177.300 0.129 0.000 1.216 271 P CA -0.093 63.099 63.100 0.154 0.000 0.771 271 P CB 0.565 32.330 31.700 0.109 0.000 0.864 272 Q N 1.993 121.852 119.800 0.098 0.000 2.195 272 Q HA 0.768 5.108 4.340 0.001 0.000 0.250 272 Q C -0.447 175.580 176.000 0.044 0.000 0.988 272 Q CA -0.584 55.261 55.803 0.070 0.000 0.911 272 Q CB 1.837 30.605 28.738 0.050 0.000 1.258 272 Q HN 0.414 nan 8.270 nan 0.000 0.475 273 M N 1.129 120.747 119.600 0.030 0.000 2.362 273 M HA 0.204 4.684 4.480 0.001 0.000 0.242 273 M C -2.244 174.063 176.300 0.010 0.000 0.995 273 M CA -0.225 55.089 55.300 0.023 0.000 0.904 273 M CB 1.603 34.225 32.600 0.037 0.000 2.202 273 M HN 0.268 nan 8.290 nan 0.000 0.464 274 D N 3.819 124.216 120.400 -0.005 0.000 2.280 274 D HA 0.486 5.127 4.640 0.001 0.000 0.243 274 D C -0.719 175.581 176.300 -0.001 0.000 1.129 274 D CA 0.109 54.097 54.000 -0.020 0.000 0.848 274 D CB 1.624 42.402 40.800 -0.036 0.000 1.107 274 D HN 0.422 nan 8.370 nan 0.000 0.471 275 V N 3.688 123.603 119.914 0.001 0.000 2.483 275 V HA 0.309 4.430 4.120 0.001 0.000 0.295 275 V C 0.174 176.274 176.094 0.010 0.000 1.035 275 V CA -0.852 61.487 62.300 0.065 0.000 0.896 275 V CB 1.556 33.493 31.823 0.190 0.000 0.986 275 V HN 0.409 nan 8.190 nan 0.000 0.447 276 N N 4.906 123.661 118.700 0.091 0.000 2.706 276 N HA 0.388 5.129 4.740 0.001 0.000 0.240 276 N C -0.518 175.123 175.510 0.219 0.000 1.039 276 N CA -0.205 52.883 53.050 0.064 0.000 0.888 276 N CB 1.069 39.575 38.487 0.032 0.000 1.128 276 N HN 0.535 nan 8.380 nan 0.000 0.512 277 F N 1.251 121.201 119.950 -0.000 0.000 2.595 277 F HA 0.021 4.549 4.527 0.001 0.000 0.359 277 F C 1.030 176.830 175.800 -0.000 0.000 1.147 277 F CA -0.045 57.955 58.000 -0.000 0.000 1.341 277 F CB 0.763 39.763 39.000 0.000 0.000 1.104 277 F HN 0.057 nan 8.300 nan 0.000 0.603 278 K N 3.109 123.604 120.400 0.159 0.000 2.716 278 K HA 0.189 4.509 4.320 0.001 0.000 0.249 278 K C -0.816 175.796 176.600 0.019 0.000 1.004 278 K CA -0.825 55.509 56.287 0.078 0.000 0.968 278 K CB 1.372 33.904 32.500 0.053 0.000 1.214 278 K HN 0.439 nan 8.250 nan 0.000 0.476 279 R N 1.356 121.868 120.500 0.021 0.000 2.638 279 R HA 0.100 4.440 4.340 0.001 0.000 0.268 279 R C 0.073 176.372 176.300 -0.002 0.000 1.006 279 R CA 0.058 56.155 56.100 -0.004 0.000 1.088 279 R CB 0.704 31.009 30.300 0.008 0.000 0.950 279 R HN 0.288 nan 8.270 nan 0.000 0.419 280 V N 0.664 120.571 119.914 -0.011 0.000 3.182 280 V HA 0.844 4.964 4.120 0.001 0.000 0.311 280 V C -0.301 175.789 176.094 -0.007 0.000 1.221 280 V CA 0.148 62.444 62.300 -0.007 0.000 1.060 280 V CB 2.010 33.827 31.823 -0.009 0.000 1.164 280 V HN 0.970 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 0.001 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