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_F 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 0.000 176.875 176.870 0.008 0.000 1.165 25 L CA 0.000 54.864 54.840 0.039 0.000 0.813 25 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 26 S N -1.052 114.697 115.700 0.082 0.000 2.561 26 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 26 S C 1.299 175.960 174.600 0.102 0.000 0.977 26 S CA 0.502 58.740 58.200 0.064 0.000 0.926 26 S CB -0.401 62.837 63.200 0.063 0.000 0.769 26 S HN 0.680 nan 8.310 nan 0.000 0.533 27 Y N 0.569 120.871 120.300 0.003 0.000 2.461 27 Y HA 0.702 5.252 4.550 -0.000 0.000 0.277 27 Y C 1.366 177.268 175.900 0.003 0.000 1.182 27 Y CA -0.504 57.598 58.100 0.003 0.000 1.276 27 Y CB -0.390 38.072 38.460 0.003 0.000 1.087 27 Y HN 0.181 nan 8.280 nan 0.000 0.519 28 A N 0.003 122.597 122.820 -0.377 0.000 2.379 28 A HA 0.286 4.606 4.320 -0.000 0.000 0.236 28 A C 1.613 179.115 177.584 -0.137 0.000 1.272 28 A CA 0.535 52.378 52.037 -0.324 0.000 0.886 28 A CB -0.670 18.140 19.000 -0.316 0.000 0.962 28 A HN 0.409 nan 8.150 nan 0.000 0.504 29 V N 0.068 119.938 119.914 -0.072 0.000 2.788 29 V HA -0.117 4.002 4.120 -0.000 0.000 0.251 29 V C 1.895 177.978 176.094 -0.018 0.000 1.068 29 V CA 1.523 63.805 62.300 -0.031 0.000 1.090 29 V CB -0.526 31.294 31.823 -0.005 0.000 0.710 29 V HN 0.634 nan 8.190 nan 0.000 0.467 30 N N 0.291 118.986 118.700 -0.009 0.000 2.289 30 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 30 N C 1.747 177.254 175.510 -0.005 0.000 1.016 30 N CA 1.668 54.723 53.050 0.008 0.000 0.872 30 N CB -0.059 38.452 38.487 0.040 0.000 0.973 30 N HN 0.461 nan 8.380 nan 0.000 0.433 31 I N 0.672 121.224 120.570 -0.031 0.000 2.226 31 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 31 I C 2.147 178.253 176.117 -0.019 0.000 1.100 31 I CA 0.876 62.158 61.300 -0.030 0.000 1.374 31 I CB -0.257 37.711 38.000 -0.055 0.000 1.057 31 I HN -0.091 nan 8.210 nan 0.000 0.413 32 V N 1.126 121.027 119.914 -0.021 0.000 2.343 32 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 32 V C 2.719 178.811 176.094 -0.004 0.000 1.051 32 V CA 1.938 64.231 62.300 -0.013 0.000 1.036 32 V CB -0.991 30.823 31.823 -0.014 0.000 0.654 32 V HN 0.486 nan 8.190 nan 0.000 0.451 33 A N -0.014 122.806 122.820 -0.001 0.000 1.933 33 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 33 A C 2.435 180.025 177.584 0.010 0.000 1.175 33 A CA 1.895 53.936 52.037 0.006 0.000 0.628 33 A CB -0.700 18.306 19.000 0.010 0.000 0.814 33 A HN 0.558 nan 8.150 nan 0.000 0.444 34 A N 0.058 122.883 122.820 0.009 0.000 1.883 34 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 34 A C 2.179 179.770 177.584 0.012 0.000 1.186 34 A CA 1.598 53.643 52.037 0.013 0.000 0.624 34 A CB -0.656 18.350 19.000 0.011 0.000 0.822 34 A HN 0.483 nan 8.150 nan 0.000 0.444 35 L N -0.895 120.333 121.223 0.007 0.000 1.994 35 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 35 L C 3.173 180.050 176.870 0.011 0.000 1.071 35 L CA 1.191 56.035 54.840 0.008 0.000 0.745 35 L CB -0.815 41.246 42.059 0.003 0.000 0.892 35 L HN 0.463 nan 8.230 nan 0.000 0.431 36 A N 0.518 123.343 122.820 0.009 0.000 1.903 36 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 36 A C 2.209 179.802 177.584 0.014 0.000 1.191 36 A CA 2.063 54.106 52.037 0.010 0.000 0.638 36 A CB -0.865 18.140 19.000 0.008 0.000 0.823 36 A HN 0.389 nan 8.150 nan 0.000 0.451 37 I N -0.465 120.115 120.570 0.017 0.000 2.286 37 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 37 I C 2.313 178.447 176.117 0.028 0.000 1.115 37 I CA 1.276 62.589 61.300 0.023 0.000 1.392 37 I CB -0.254 37.762 38.000 0.026 0.000 1.065 37 I HN 0.355 nan 8.210 nan 0.000 0.418 38 I N 0.478 121.063 120.570 0.026 0.000 2.252 38 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 38 I C 2.424 178.558 176.117 0.027 0.000 1.102 38 I CA 1.576 62.893 61.300 0.028 0.000 1.385 38 I CB -0.224 37.791 38.000 0.024 0.000 1.064 38 I HN 0.154 nan 8.210 nan 0.000 0.414 39 I N 0.090 120.672 120.570 0.021 0.000 2.163 39 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 39 I C 2.551 178.680 176.117 0.020 0.000 1.081 39 I CA 1.146 62.458 61.300 0.019 0.000 1.353 39 I CB -0.432 37.577 38.000 0.014 0.000 1.054 39 I HN -0.008 nan 8.210 nan 0.000 0.407 40 V N 1.279 121.205 119.914 0.019 0.000 2.332 40 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 40 V C 2.594 178.703 176.094 0.025 0.000 1.055 40 V CA 2.270 64.582 62.300 0.019 0.000 1.038 40 V CB -1.537 30.296 31.823 0.017 0.000 0.651 40 V HN 0.600 nan 8.190 nan 0.000 0.450 41 G N -0.528 108.292 108.800 0.032 0.000 2.404 41 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 41 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 41 G C 1.620 176.546 174.900 0.044 0.000 1.174 41 G CA 0.839 45.965 45.100 0.045 0.000 0.780 41 G HN 0.449 nan 8.290 nan 0.000 0.537 42 L N 0.058 121.305 121.223 0.039 0.000 2.046 42 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 42 L C 2.867 179.753 176.870 0.027 0.000 1.077 42 L CA 0.780 55.642 54.840 0.037 0.000 0.747 42 L CB -0.246 41.834 42.059 0.036 0.000 0.896 42 L HN 0.216 nan 8.230 nan 0.000 0.432 43 I N -0.554 120.029 120.570 0.022 0.000 2.202 43 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 43 I C 2.472 178.597 176.117 0.014 0.000 1.091 43 I CA 1.412 62.721 61.300 0.015 0.000 1.368 43 I CB -0.116 37.892 38.000 0.013 0.000 1.058 43 I HN 0.210 nan 8.210 nan 0.000 0.410 44 I N 0.694 121.275 120.570 0.018 0.000 2.361 44 I HA -0.302 3.867 4.170 -0.000 0.000 0.251 44 I C 2.620 178.749 176.117 0.019 0.000 1.133 44 I CA 1.413 62.723 61.300 0.018 0.000 1.413 44 I CB -0.016 37.998 38.000 0.022 0.000 1.073 44 I HN 0.185 nan 8.210 nan 0.000 0.424 45 A N 0.612 123.447 122.820 0.025 0.000 1.855 45 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 45 A C 2.367 179.946 177.584 -0.007 0.000 1.191 45 A CA 1.325 53.373 52.037 0.018 0.000 0.613 45 A CB -0.612 18.406 19.000 0.030 0.000 0.829 45 A HN 0.355 nan 8.150 nan 0.000 0.442 46 R N -0.766 119.731 120.500 -0.006 0.000 2.127 46 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 46 R C 2.258 178.547 176.300 -0.018 0.000 1.134 46 R CA 1.871 57.960 56.100 -0.018 0.000 0.975 46 R CB -0.408 29.889 30.300 -0.006 0.000 0.865 46 R HN 0.855 nan 8.270 nan 0.000 0.447 47 M N -1.739 117.855 119.600 -0.009 0.000 2.486 47 M HA 0.096 4.576 4.480 -0.000 0.000 0.264 47 M C 1.683 177.976 176.300 -0.011 0.000 1.125 47 M CA 1.317 56.611 55.300 -0.009 0.000 1.144 47 M CB 0.098 32.696 32.600 -0.003 0.000 1.353 47 M HN -0.076 nan 8.290 nan 0.000 0.466 48 I N 1.427 121.991 120.570 -0.009 0.000 2.163 48 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 48 I C 2.774 178.878 176.117 -0.022 0.000 1.081 48 I CA 1.708 63.002 61.300 -0.010 0.000 1.353 48 I CB -0.427 37.573 38.000 -0.000 0.000 1.054 48 I HN 0.579 nan 8.210 nan 0.000 0.407 49 S N 1.057 116.736 115.700 -0.034 0.000 2.359 49 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 49 S C 1.727 176.299 174.600 -0.047 0.000 1.035 49 S CA 1.787 59.954 58.200 -0.054 0.000 1.018 49 S CB -0.882 62.264 63.200 -0.089 0.000 0.876 49 S HN 0.374 nan 8.310 nan 0.000 0.448 50 N N 2.704 121.381 118.700 -0.039 0.000 2.061 50 N HA 0.015 4.755 4.740 -0.000 0.000 0.193 50 N C 1.738 177.235 175.510 -0.023 0.000 1.030 50 N CA 1.642 54.674 53.050 -0.029 0.000 0.856 50 N CB -0.652 37.821 38.487 -0.022 0.000 1.023 50 N HN 0.650 nan 8.380 nan 0.000 0.424 51 A N -0.474 122.334 122.820 -0.020 0.000 2.206 51 A HA 0.089 4.409 4.320 -0.000 0.000 0.211 51 A C 1.979 179.553 177.584 -0.017 0.000 1.158 51 A CA 0.496 52.523 52.037 -0.016 0.000 0.761 51 A CB -0.073 18.920 19.000 -0.012 0.000 0.801 51 A HN 0.112 nan 8.150 nan 0.000 0.473 52 V N 1.011 120.911 119.914 -0.022 0.000 2.374 52 V HA -0.164 3.956 4.120 -0.000 0.000 0.241 52 V C 2.062 178.143 176.094 -0.023 0.000 1.034 52 V CA 1.846 64.132 62.300 -0.023 0.000 1.037 52 V CB -0.886 30.919 31.823 -0.030 0.000 0.682 52 V HN 0.905 nan 8.190 nan 0.000 0.463 53 N N -0.199 118.485 118.700 -0.026 0.000 2.461 53 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 53 N C 1.771 177.271 175.510 -0.016 0.000 1.134 53 N CA 0.305 53.343 53.050 -0.020 0.000 0.878 53 N CB -0.088 38.387 38.487 -0.021 0.000 0.972 53 N HN 0.110 nan 8.380 nan 0.000 0.456 54 R N 0.451 120.941 120.500 -0.016 0.000 2.066 54 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 54 R C 1.801 178.094 176.300 -0.012 0.000 1.131 54 R CA 0.864 56.956 56.100 -0.013 0.000 0.955 54 R CB -0.778 29.515 30.300 -0.012 0.000 0.851 54 R HN 0.412 nan 8.270 nan 0.000 0.432 55 L N 0.745 121.961 121.223 -0.012 0.000 2.017 55 L HA -0.112 4.227 4.340 -0.000 0.000 0.208 55 L C 2.191 179.055 176.870 -0.011 0.000 1.073 55 L CA 1.783 56.616 54.840 -0.011 0.000 0.745 55 L CB -0.595 41.457 42.059 -0.011 0.000 0.894 55 L HN 0.117 nan 8.230 nan 0.000 0.432 56 M N -0.925 118.668 119.600 -0.012 0.000 2.086 56 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 56 M C 2.284 178.578 176.300 -0.010 0.000 1.067 56 M CA 1.955 57.249 55.300 -0.010 0.000 1.116 56 M CB -0.365 32.230 32.600 -0.009 0.000 1.348 56 M HN 0.249 nan 8.290 nan 0.000 0.407 57 I N -0.009 120.555 120.570 -0.010 0.000 2.361 57 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 57 I C 2.407 178.517 176.117 -0.012 0.000 1.133 57 I CA 1.477 62.770 61.300 -0.011 0.000 1.413 57 I CB -0.360 37.633 38.000 -0.010 0.000 1.073 57 I HN 0.383 nan 8.210 nan 0.000 0.424 58 S N 0.337 116.030 115.700 -0.011 0.000 2.453 58 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 58 S C 2.030 176.624 174.600 -0.011 0.000 1.005 58 S CA 0.277 58.471 58.200 -0.011 0.000 0.949 58 S CB -0.157 63.037 63.200 -0.010 0.000 0.774 58 S HN 0.344 nan 8.310 nan 0.000 0.510 59 R N 2.241 122.734 120.500 -0.011 0.000 2.051 59 R HA 0.075 4.415 4.340 -0.000 0.000 0.225 59 R C 1.637 177.928 176.300 -0.015 0.000 1.155 59 R CA 1.920 58.013 56.100 -0.012 0.000 0.945 59 R CB -0.361 29.933 30.300 -0.011 0.000 0.840 59 R HN 0.771 nan 8.270 nan 0.000 0.432 60 K N -2.578 117.812 120.400 -0.016 0.000 1.218 60 K HA -0.064 4.256 4.320 -0.000 0.000 0.075 60 K C 1.697 178.283 176.600 -0.022 0.000 2.419 60 K CA 0.684 56.959 56.287 -0.021 0.000 1.018 60 K CB -1.325 31.159 32.500 -0.026 0.000 2.696 60 K HN 0.038 nan 8.250 nan 0.000 0.337 61 I N 1.298 121.857 120.570 -0.018 0.000 3.940 61 I HA -0.358 3.812 4.170 -0.000 0.000 0.148 61 I C 0.357 176.462 176.117 -0.021 0.000 0.729 61 I CA 2.247 63.538 61.300 -0.015 0.000 0.920 61 I CB -0.722 37.276 38.000 -0.003 0.000 0.732 61 I HN 0.561 nan 8.210 nan 0.000 0.270 62 D N -1.677 118.714 120.400 -0.014 0.000 2.289 62 D HA 0.213 4.853 4.640 -0.000 0.000 0.128 62 D C 0.604 176.901 176.300 -0.004 0.000 0.893 62 D CA 0.306 54.296 54.000 -0.017 0.000 1.186 62 D CB 0.728 41.517 40.800 -0.018 0.000 4.254 62 D HN 0.539 nan 8.370 nan 0.000 0.630 63 A N 2.890 125.703 122.820 -0.011 0.000 1.915 63 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 63 A C 1.860 179.448 177.584 0.006 0.000 1.198 63 A CA 2.974 55.007 52.037 -0.006 0.000 0.647 63 A CB -0.677 18.314 19.000 -0.015 0.000 0.825 63 A HN 0.683 nan 8.150 nan 0.000 0.456 64 T N -0.746 113.811 114.554 0.004 0.000 2.770 64 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 64 T C 1.833 176.578 174.700 0.075 0.000 1.039 64 T CA 1.306 63.416 62.100 0.017 0.000 1.142 64 T CB -0.696 68.160 68.868 -0.020 0.000 0.868 64 T HN 0.171 nan 8.240 nan 0.000 0.435 65 V N 2.190 122.150 119.914 0.076 0.000 2.392 65 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 65 V C 2.996 179.164 176.094 0.125 0.000 1.059 65 V CA 1.658 64.040 62.300 0.137 0.000 1.051 65 V CB -1.453 30.424 31.823 0.091 0.000 0.658 65 V HN 0.571 nan 8.190 nan 0.000 0.455 66 A N 0.206 123.065 122.820 0.064 0.000 1.851 66 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 66 A C 2.051 179.657 177.584 0.037 0.000 1.195 66 A CA 2.130 54.186 52.037 0.032 0.000 0.622 66 A CB -0.835 18.172 19.000 0.012 0.000 0.831 66 A HN 0.503 nan 8.150 nan 0.000 0.444 67 D N -1.217 119.215 120.400 0.053 0.000 2.133 67 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 67 D C 1.592 177.953 176.300 0.102 0.000 0.997 67 D CA 1.391 55.422 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 0.420 nan 8.370 nan 0.000 0.452 68 F N 1.265 121.205 119.950 -0.017 0.000 2.039 68 F HA -0.074 4.453 4.527 -0.000 0.000 0.294 68 F C 2.246 178.040 175.800 -0.010 0.000 1.130 68 F CA 1.038 59.036 58.000 -0.003 0.000 1.189 68 F CB -0.835 38.172 39.000 0.012 0.000 0.983 68 F HN -0.124 nan 8.300 nan 0.000 0.471 69 L N -0.267 120.817 121.223 -0.231 0.000 2.051 69 L HA -0.328 4.012 4.340 -0.000 0.000 0.214 69 L C 2.809 179.547 176.870 -0.219 0.000 1.076 69 L CA 1.874 56.529 54.840 -0.308 0.000 0.758 69 L CB -1.001 40.983 42.059 -0.126 0.000 0.890 69 L HN 0.374 nan 8.230 nan 0.000 0.433 70 S N -0.317 115.306 115.700 -0.128 0.000 2.348 70 S HA -0.194 4.276 4.470 -0.000 0.000 0.221 70 S C 2.027 176.527 174.600 -0.167 0.000 1.033 70 S CA 1.284 59.416 58.200 -0.114 0.000 1.010 70 S CB -0.159 62.996 63.200 -0.074 0.000 0.891 70 S HN 0.455 nan 8.310 nan 0.000 0.442 71 A N 0.596 123.307 122.820 -0.182 0.000 2.178 71 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 71 A C 2.097 179.488 177.584 -0.323 0.000 1.157 71 A CA 0.898 52.754 52.037 -0.302 0.000 0.689 71 A CB -0.565 18.319 19.000 -0.193 0.000 0.787 71 A HN 0.596 nan 8.150 nan 0.000 0.465 72 L N -1.194 119.885 121.223 -0.240 0.000 2.095 72 L HA -0.087 4.253 4.340 -0.000 0.000 0.204 72 L C 2.465 179.261 176.870 -0.124 0.000 1.080 72 L CA 0.642 55.379 54.840 -0.170 0.000 0.759 72 L CB -0.333 41.565 42.059 -0.270 0.000 0.914 72 L HN 0.230 nan 8.230 nan 0.000 0.439 73 V N -0.207 119.628 119.914 -0.131 0.000 2.255 73 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 73 V C 2.633 178.680 176.094 -0.078 0.000 1.051 73 V CA 1.859 64.113 62.300 -0.078 0.000 1.018 73 V CB -0.678 31.107 31.823 -0.063 0.000 0.641 73 V HN 0.438 nan 8.190 nan 0.000 0.445 74 R N -0.670 119.741 120.500 -0.148 0.000 2.122 74 R HA -0.235 4.105 4.340 -0.000 0.000 0.236 74 R C 2.352 178.594 176.300 -0.097 0.000 1.129 74 R CA 2.639 58.630 56.100 -0.181 0.000 0.925 74 R CB -0.581 29.500 30.300 -0.364 0.000 0.850 74 R HN 0.624 nan 8.270 nan 0.000 0.431 75 Y N -0.934 119.337 120.300 -0.049 0.000 2.497 75 Y HA -0.066 4.484 4.550 -0.000 0.000 0.292 75 Y C 2.347 178.177 175.900 -0.117 0.000 1.137 75 Y CA 0.084 58.147 58.100 -0.063 0.000 1.285 75 Y CB -0.083 38.347 38.460 -0.050 0.000 0.991 75 Y HN 0.378 nan 8.280 nan 0.000 0.556 76 G N 0.378 109.170 108.800 -0.014 0.000 2.394 76 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 76 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 76 G C 1.538 176.273 174.900 -0.275 0.000 1.176 76 G CA 0.672 45.652 45.100 -0.200 0.000 0.786 76 G HN 0.346 nan 8.290 nan 0.000 0.533 77 I N 1.516 122.066 120.570 -0.032 0.000 2.315 77 I HA -0.095 4.075 4.170 -0.000 0.000 0.248 77 I C 2.623 178.800 176.117 0.100 0.000 1.117 77 I CA 0.960 62.340 61.300 0.134 0.000 1.404 77 I CB -0.112 37.966 38.000 0.130 0.000 1.071 77 I HN 0.340 nan 8.210 nan 0.000 0.419 78 I N -1.265 119.336 120.570 0.051 0.000 3.111 78 I HA 0.011 4.181 4.170 -0.000 0.000 0.272 78 I C 2.404 178.533 176.117 0.020 0.000 1.268 78 I CA 0.979 62.315 61.300 0.061 0.000 1.467 78 I CB -0.281 37.770 38.000 0.086 0.000 1.087 78 I HN 0.003 nan 8.210 nan 0.000 0.467 79 A N 1.551 124.331 122.820 -0.068 0.000 1.929 79 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 79 A C 2.013 179.541 177.584 -0.092 0.000 1.176 79 A CA 1.168 53.124 52.037 -0.135 0.000 0.628 79 A CB -1.056 17.784 19.000 -0.266 0.000 0.816 79 A HN 0.523 nan 8.150 nan 0.000 0.444 80 F N 0.402 120.366 119.950 0.023 0.000 2.146 80 F HA -0.157 4.370 4.527 0.000 0.000 0.298 80 F C 2.797 178.606 175.800 0.015 0.000 1.096 80 F CA 1.424 59.434 58.000 0.016 0.000 1.275 80 F CB -0.601 38.406 39.000 0.013 0.000 1.008 80 F HN 0.126 nan 8.300 nan 0.000 0.480 81 T N 0.881 115.559 114.554 0.206 0.000 2.720 81 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 81 T C 2.066 176.816 174.700 0.084 0.000 1.037 81 T CA 1.157 63.330 62.100 0.121 0.000 1.144 81 T CB -0.511 68.412 68.868 0.091 0.000 0.864 81 T HN 0.174 nan 8.240 nan 0.000 0.444 82 L N 0.063 121.326 121.223 0.066 0.000 2.131 82 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 82 L C 2.370 179.269 176.870 0.049 0.000 1.092 82 L CA 1.041 55.907 54.840 0.043 0.000 0.759 82 L CB -0.461 41.611 42.059 0.021 0.000 0.903 82 L HN 0.294 nan 8.230 nan 0.000 0.435 83 I N -0.438 120.174 120.570 0.070 0.000 2.202 83 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 83 I C 2.683 178.840 176.117 0.066 0.000 1.091 83 I CA 1.328 62.672 61.300 0.073 0.000 1.368 83 I CB -0.360 37.708 38.000 0.113 0.000 1.058 83 I HN 0.183 nan 8.210 nan 0.000 0.410 84 A N 0.303 123.168 122.820 0.075 0.000 1.970 84 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 84 A C 2.453 180.062 177.584 0.043 0.000 1.170 84 A CA 1.358 53.427 52.037 0.054 0.000 0.645 84 A CB -0.591 18.440 19.000 0.051 0.000 0.816 84 A HN 0.407 nan 8.150 nan 0.000 0.447 85 A N -0.057 122.789 122.820 0.044 0.000 1.872 85 A HA 0.050 4.370 4.320 -0.000 0.000 0.214 85 A C 2.121 179.723 177.584 0.030 0.000 1.187 85 A CA 1.318 53.375 52.037 0.034 0.000 0.614 85 A CB -0.598 18.422 19.000 0.034 0.000 0.826 85 A HN 0.425 nan 8.150 nan 0.000 0.442 86 L N -0.453 120.788 121.223 0.031 0.000 2.083 86 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 86 L C 2.806 179.694 176.870 0.031 0.000 1.083 86 L CA 0.994 55.851 54.840 0.028 0.000 0.752 86 L CB -0.790 41.285 42.059 0.025 0.000 0.899 86 L HN 0.496 nan 8.230 nan 0.000 0.433 87 G N -0.054 108.766 108.800 0.033 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 1.628 176.547 174.900 0.032 0.000 1.125 87 G CA 0.435 45.554 45.100 0.032 0.000 0.755 87 G HN 0.249 nan 8.290 nan 0.000 0.565 88 R N -0.071 120.448 120.500 0.032 0.000 2.299 88 R HA 0.072 4.412 4.340 -0.000 0.000 0.197 88 R C 0.930 177.255 176.300 0.043 0.000 0.971 88 R CA 0.254 56.374 56.100 0.034 0.000 1.030 88 R CB -0.008 30.309 30.300 0.029 0.000 0.932 88 R HN 0.375 nan 8.270 nan 0.000 0.477 89 V N 0.390 120.329 119.914 0.041 0.000 2.993 89 V HA 0.265 4.385 4.120 -0.000 0.000 0.377 89 V C 0.810 176.936 176.094 0.054 0.000 1.318 89 V CA 0.044 62.374 62.300 0.051 0.000 1.312 89 V CB -0.019 31.826 31.823 0.036 0.000 1.342 89 V HN 0.460 nan 8.190 nan 0.000 0.544 90 G N 1.130 109.959 108.800 0.049 0.000 2.366 90 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.299 90 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.299 90 G C 0.132 175.052 174.900 0.034 0.000 1.020 90 G CA 0.468 45.592 45.100 0.041 0.000 1.026 90 G HN 0.645 nan 8.290 nan 0.000 0.512 91 V N 0.492 120.424 119.914 0.030 0.000 2.812 91 V HA 0.313 4.433 4.120 -0.000 0.000 0.344 91 V C 1.240 177.347 176.094 0.023 0.000 1.244 91 V CA 0.603 62.918 62.300 0.025 0.000 1.447 91 V CB 0.538 32.376 31.823 0.024 0.000 1.534 91 V HN 0.767 nan 8.190 nan 0.000 0.590 92 Q N 1.175 120.988 119.800 0.021 0.000 2.251 92 Q HA -0.406 3.934 4.340 -0.000 0.000 0.218 92 Q C 1.333 177.345 176.000 0.020 0.000 0.840 92 Q CA 2.253 58.067 55.803 0.018 0.000 1.339 92 Q CB -1.539 27.208 28.738 0.015 0.000 1.907 92 Q HN 0.998 nan 8.270 nan 0.000 0.572 93 T N -3.606 110.963 114.554 0.025 0.000 12.353 93 T HA -0.427 3.923 4.350 -0.000 0.000 0.419 93 T C 0.885 175.602 174.700 0.028 0.000 1.442 93 T CA 3.594 65.712 62.100 0.030 0.000 2.386 93 T CB -1.650 67.237 68.868 0.032 0.000 2.853 93 T HN 1.338 nan 8.240 nan 0.000 0.824 94 A N 0.736 123.570 122.820 0.023 0.000 2.255 94 A HA 0.360 4.680 4.320 -0.000 0.000 0.206 94 A C 2.229 179.822 177.584 0.015 0.000 1.193 94 A CA 1.869 53.918 52.037 0.020 0.000 0.794 94 A CB -0.552 18.458 19.000 0.017 0.000 0.794 94 A HN 1.192 nan 8.150 nan 0.000 0.481 95 S N -1.765 113.944 115.700 0.015 0.000 2.497 95 S HA 0.043 4.513 4.470 -0.000 0.000 0.221 95 S C 1.498 176.104 174.600 0.010 0.000 1.037 95 S CA 0.791 58.998 58.200 0.011 0.000 0.920 95 S CB -0.267 62.940 63.200 0.011 0.000 0.800 95 S HN 0.171 nan 8.310 nan 0.000 0.505 96 V N 3.552 123.475 119.914 0.014 0.000 2.323 96 V HA -0.096 4.024 4.120 -0.000 0.000 0.244 96 V C 2.515 178.613 176.094 0.007 0.000 1.041 96 V CA 1.651 63.958 62.300 0.012 0.000 1.025 96 V CB -0.943 30.892 31.823 0.020 0.000 0.656 96 V HN 0.687 nan 8.190 nan 0.000 0.451 97 I N 0.477 121.055 120.570 0.013 0.000 2.248 97 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 97 I C 2.327 178.445 176.117 0.000 0.000 1.107 97 I CA 2.166 63.471 61.300 0.008 0.000 1.373 97 I CB -0.795 37.217 38.000 0.019 0.000 1.055 97 I HN 0.117 nan 8.210 nan 0.000 0.418 98 A N 1.047 123.869 122.820 0.003 0.000 1.855 98 A HA 0.015 4.335 4.320 -0.000 0.000 0.213 98 A C 2.401 179.983 177.584 -0.005 0.000 1.195 98 A CA 1.693 53.730 52.037 -0.000 0.000 0.610 98 A CB -1.148 17.853 19.000 0.003 0.000 0.837 98 A HN 0.287 nan 8.150 nan 0.000 0.444 99 V N 0.471 120.382 119.914 -0.005 0.000 2.255 99 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 99 V C 2.602 178.686 176.094 -0.016 0.000 1.051 99 V CA 2.038 64.332 62.300 -0.009 0.000 1.018 99 V CB -0.763 31.056 31.823 -0.006 0.000 0.641 99 V HN 0.552 nan 8.190 nan 0.000 0.445 100 L N 0.079 121.291 121.223 -0.019 0.000 2.083 100 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 100 L C 2.636 179.486 176.870 -0.032 0.000 1.083 100 L CA 1.673 56.495 54.840 -0.031 0.000 0.752 100 L CB -1.262 40.774 42.059 -0.037 0.000 0.899 100 L HN 0.510 nan 8.230 nan 0.000 0.433 101 G N -0.155 108.631 108.800 -0.023 0.000 2.476 101 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 101 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 101 G C 1.761 176.650 174.900 -0.018 0.000 1.164 101 G CA 0.984 46.072 45.100 -0.019 0.000 0.768 101 G HN 0.488 nan 8.290 nan 0.000 0.560 102 A N 1.175 123.985 122.820 -0.016 0.000 1.858 102 A HA 0.262 4.582 4.320 -0.000 0.000 0.216 102 A C 2.878 180.449 177.584 -0.021 0.000 1.190 102 A CA 2.464 54.491 52.037 -0.016 0.000 0.617 102 A CB -1.011 17.981 19.000 -0.013 0.000 0.827 102 A HN 0.912 nan 8.150 nan 0.000 0.443 103 A N -0.391 122.413 122.820 -0.027 0.000 1.859 103 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 103 A C 2.508 180.067 177.584 -0.041 0.000 1.198 103 A CA 2.339 54.355 52.037 -0.036 0.000 0.629 103 A CB -1.644 17.330 19.000 -0.043 0.000 0.830 103 A HN 0.873 nan 8.150 nan 0.000 0.446 104 G N -0.436 108.337 108.800 -0.045 0.000 2.476 104 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 104 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 104 G C 1.503 176.388 174.900 -0.026 0.000 1.164 104 G CA 1.351 46.426 45.100 -0.043 0.000 0.768 104 G HN 0.495 nan 8.290 nan 0.000 0.560 105 L N 0.649 121.860 121.223 -0.020 0.000 2.012 105 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 105 L C 3.000 179.860 176.870 -0.015 0.000 1.073 105 L CA 1.495 56.328 54.840 -0.013 0.000 0.748 105 L CB -0.617 41.436 42.059 -0.011 0.000 0.891 105 L HN 0.100 nan 8.230 nan 0.000 0.431 106 V N -1.373 118.529 119.914 -0.020 0.000 2.343 106 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 106 V C 2.492 178.572 176.094 -0.023 0.000 1.051 106 V CA 1.588 63.876 62.300 -0.021 0.000 1.036 106 V CB -0.416 31.394 31.823 -0.022 0.000 0.654 106 V HN 0.332 nan 8.190 nan 0.000 0.451 107 V N 0.833 120.730 119.914 -0.029 0.000 2.233 107 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 107 V C 2.700 178.783 176.094 -0.018 0.000 1.050 107 V CA 2.411 64.693 62.300 -0.030 0.000 1.010 107 V CB -1.600 30.197 31.823 -0.043 0.000 0.637 107 V HN 0.617 nan 8.190 nan 0.000 0.444 108 G N -0.225 108.568 108.800 -0.011 0.000 2.556 108 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 108 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 108 G C 1.536 176.432 174.900 -0.006 0.000 1.156 108 G CA 1.533 46.634 45.100 0.001 0.000 0.766 108 G HN 0.463 nan 8.290 nan 0.000 0.583 109 L N 0.381 121.597 121.223 -0.012 0.000 2.005 109 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 109 L C 3.489 180.343 176.870 -0.027 0.000 1.072 109 L CA 1.150 55.980 54.840 -0.017 0.000 0.744 109 L CB -0.771 41.278 42.059 -0.017 0.000 0.895 109 L HN 0.335 nan 8.230 nan 0.000 0.433 110 A N 0.122 122.924 122.820 -0.029 0.000 1.917 110 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 110 A C 2.235 179.788 177.584 -0.052 0.000 1.182 110 A CA 1.578 53.593 52.037 -0.038 0.000 0.633 110 A CB -0.610 18.369 19.000 -0.034 0.000 0.819 110 A HN 0.321 nan 8.150 nan 0.000 0.448 111 L N -2.115 119.082 121.223 -0.043 0.000 1.995 111 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 111 L C 2.456 179.285 176.870 -0.068 0.000 1.098 111 L CA 1.611 56.417 54.840 -0.057 0.000 0.762 111 L CB -0.929 41.119 42.059 -0.017 0.000 0.900 111 L HN 0.672 nan 8.230 nan 0.000 0.441 112 Q N -0.475 119.304 119.800 -0.035 0.000 2.755 112 Q HA -0.418 3.922 4.340 -0.000 0.000 0.292 112 Q C 1.682 177.654 176.000 -0.048 0.000 1.270 112 Q CA 2.804 58.589 55.803 -0.028 0.000 1.027 112 Q CB -1.296 27.430 28.738 -0.020 0.000 0.943 112 Q HN 0.669 nan 8.270 nan 0.000 0.713 113 G N -0.580 108.180 108.800 -0.066 0.000 2.624 113 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.221 113 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.221 113 G C 1.372 176.203 174.900 -0.115 0.000 1.169 113 G CA 1.946 46.997 45.100 -0.082 0.000 0.771 113 G HN 0.540 nan 8.290 nan 0.000 0.598 114 S N 0.494 116.064 115.700 -0.217 0.000 2.365 114 S HA -0.186 4.284 4.470 -0.000 0.000 0.221 114 S C 2.224 176.837 174.600 0.023 0.000 1.037 114 S CA 1.421 59.428 58.200 -0.321 0.000 1.060 114 S CB -0.630 62.283 63.200 -0.479 0.000 0.974 114 S HN 0.335 nan 8.310 nan 0.000 0.427 115 L N 1.603 122.829 121.223 0.006 0.000 2.034 115 L HA -0.213 4.127 4.340 -0.000 0.000 0.217 115 L C 2.512 179.376 176.870 -0.011 0.000 1.077 115 L CA 2.282 57.117 54.840 -0.008 0.000 0.769 115 L CB -0.745 41.300 42.059 -0.023 0.000 0.890 115 L HN 0.365 nan 8.230 nan 0.000 0.435 116 S N -0.668 115.031 115.700 -0.001 0.000 2.368 116 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 116 S C 1.881 176.500 174.600 0.033 0.000 1.030 116 S CA 1.644 59.847 58.200 0.005 0.000 0.999 116 S CB -0.460 62.740 63.200 0.000 0.000 0.844 116 S HN 0.644 nan 8.310 nan 0.000 0.459 117 N N 1.449 120.195 118.700 0.077 0.000 2.188 117 N HA -0.036 4.704 4.740 -0.000 0.000 0.184 117 N C 1.810 177.414 175.510 0.157 0.000 1.018 117 N CA 1.095 54.232 53.050 0.145 0.000 0.858 117 N CB -0.695 37.934 38.487 0.238 0.000 0.989 117 N HN 0.453 nan 8.380 nan 0.000 0.426 118 L N 0.762 122.094 121.223 0.181 0.000 2.046 118 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 118 L C 2.141 178.978 176.870 -0.056 0.000 1.077 118 L CA 1.333 56.185 54.840 0.019 0.000 0.747 118 L CB -0.259 41.792 42.059 -0.015 0.000 0.896 118 L HN 0.097 nan 8.230 nan 0.000 0.432 119 A N -0.383 122.404 122.820 -0.055 0.000 1.898 119 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 119 A C 2.435 180.014 177.584 -0.009 0.000 1.181 119 A CA 1.435 53.442 52.037 -0.051 0.000 0.620 119 A CB -0.892 18.080 19.000 -0.047 0.000 0.819 119 A HN 0.557 nan 8.150 nan 0.000 0.442 120 A N -0.235 122.588 122.820 0.007 0.000 1.908 120 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 120 A C 2.417 180.007 177.584 0.011 0.000 1.181 120 A CA 2.022 54.068 52.037 0.015 0.000 0.627 120 A CB -1.494 17.524 19.000 0.030 0.000 0.818 120 A HN 0.745 nan 8.150 nan 0.000 0.445 121 G N -0.109 108.693 108.800 0.003 0.000 2.586 121 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 121 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 121 G C 1.554 176.439 174.900 -0.025 0.000 1.216 121 G CA 1.793 46.881 45.100 -0.019 0.000 0.786 121 G HN 0.366 nan 8.290 nan 0.000 0.583 122 V N 1.313 121.212 119.914 -0.024 0.000 2.220 122 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 122 V C 2.956 179.071 176.094 0.036 0.000 1.056 122 V CA 2.081 64.377 62.300 -0.007 0.000 1.016 122 V CB -0.861 30.963 31.823 0.001 0.000 0.639 122 V HN 0.395 nan 8.190 nan 0.000 0.446 123 L N -0.851 120.420 121.223 0.081 0.000 2.010 123 L HA -0.288 4.052 4.340 -0.000 0.000 0.219 123 L C 2.506 179.480 176.870 0.173 0.000 1.077 123 L CA 1.875 56.834 54.840 0.199 0.000 0.773 123 L CB -0.725 41.391 42.059 0.096 0.000 0.892 123 L HN 0.321 nan 8.230 nan 0.000 0.436 124 L N -0.491 120.741 121.223 0.015 0.000 2.042 124 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 124 L C 2.580 179.367 176.870 -0.139 0.000 1.076 124 L CA 1.466 56.235 54.840 -0.118 0.000 0.749 124 L CB -0.627 41.320 42.059 -0.186 0.000 0.893 124 L HN 0.301 nan 8.230 nan 0.000 0.432 125 V N -2.174 117.689 119.914 -0.085 0.000 2.667 125 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 125 V C 1.829 177.871 176.094 -0.087 0.000 1.065 125 V CA 1.428 63.675 62.300 -0.088 0.000 1.083 125 V CB -0.525 31.259 31.823 -0.065 0.000 0.692 125 V HN 0.628 nan 8.190 nan 0.000 0.468 126 M N -3.130 116.424 119.600 -0.077 0.000 2.475 126 M HA 0.522 5.002 4.480 -0.000 0.000 0.261 126 M C 0.786 176.831 176.300 -0.426 0.000 1.177 126 M CA 0.701 55.874 55.300 -0.211 0.000 0.979 126 M CB 0.175 32.643 32.600 -0.220 0.000 1.482 126 M HN 0.150 nan 8.290 nan 0.000 0.484 127 F N 0.228 120.123 119.950 -0.092 0.000 2.964 127 F HA 0.410 4.937 4.527 -0.000 0.000 0.371 127 F C 0.259 175.995 175.800 -0.107 0.000 1.026 127 F CA -0.607 57.342 58.000 -0.085 0.000 1.106 127 F CB 0.645 39.599 39.000 -0.078 0.000 1.135 127 F HN 0.055 nan 8.300 nan 0.000 0.557 128 R N 0.458 120.949 120.500 -0.015 0.000 3.301 128 R HA -0.189 4.151 4.340 -0.000 0.000 0.249 128 R C -2.224 174.038 176.300 -0.064 0.000 0.964 128 R CA 0.412 56.453 56.100 -0.098 0.000 0.653 128 R CB -1.568 28.701 30.300 -0.052 0.000 1.043 128 R HN 0.240 nan 8.270 nan 0.000 0.454 129 P HA -0.169 nan 4.420 nan 0.000 0.220 129 P C 0.198 177.547 177.300 0.082 0.000 1.148 129 P CA 1.445 64.538 63.100 -0.011 0.000 0.803 129 P CB 0.012 31.698 31.700 -0.023 0.000 0.782 130 F N -0.512 119.460 119.950 0.036 0.000 2.576 130 F HA 0.680 5.207 4.527 -0.000 0.000 0.313 130 F C -0.038 175.784 175.800 0.036 0.000 1.078 130 F CA -1.851 56.169 58.000 0.033 0.000 0.921 130 F CB 1.366 40.380 39.000 0.024 0.000 1.232 130 F HN -0.282 nan 8.300 nan 0.000 0.459 131 R N 2.273 122.910 120.500 0.228 0.000 2.787 131 R HA 0.876 5.216 4.340 -0.000 0.000 0.271 131 R C -0.671 175.769 176.300 0.233 0.000 0.993 131 R CA -0.868 55.323 56.100 0.152 0.000 0.993 131 R CB 1.493 31.840 30.300 0.078 0.000 1.155 131 R HN 1.009 nan 8.270 nan 0.000 0.486 132 A N 0.599 123.521 122.820 0.169 0.000 2.584 132 A HA 0.347 4.667 4.320 -0.000 0.000 0.239 132 A C 1.336 178.989 177.584 0.115 0.000 1.043 132 A CA 1.001 53.124 52.037 0.143 0.000 0.756 132 A CB -0.862 18.194 19.000 0.093 0.000 0.963 132 A HN 1.326 nan 8.150 nan 0.000 0.511 133 G N 1.692 110.555 108.800 0.105 0.000 2.213 133 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.226 133 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.226 133 G C 0.054 175.019 174.900 0.108 0.000 0.992 133 G CA 0.317 45.471 45.100 0.090 0.000 0.632 133 G HN 0.860 nan 8.290 nan 0.000 0.511 134 E N -0.279 120.000 120.200 0.132 0.000 2.343 134 E HA 0.482 4.832 4.350 -0.000 0.000 0.269 134 E C -0.690 176.003 176.600 0.156 0.000 1.047 134 E CA -0.795 55.698 56.400 0.155 0.000 0.874 134 E CB 1.101 30.907 29.700 0.178 0.000 1.033 134 E HN 0.272 nan 8.360 nan 0.000 0.409 135 Y N 2.718 123.054 120.300 0.059 0.000 2.327 135 Y HA 0.337 4.887 4.550 -0.000 0.000 0.336 135 Y C -0.503 175.494 175.900 0.161 0.000 1.035 135 Y CA -0.502 57.620 58.100 0.037 0.000 1.165 135 Y CB 0.566 39.005 38.460 -0.035 0.000 1.181 135 Y HN 0.251 nan 8.280 nan 0.000 0.494 136 V N 2.965 122.689 119.914 -0.317 0.000 3.049 136 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 136 V C -1.452 174.494 176.094 -0.246 0.000 1.148 136 V CA -1.017 61.194 62.300 -0.148 0.000 0.990 136 V CB 2.150 33.822 31.823 -0.253 0.000 1.039 136 V HN 0.722 nan 8.190 nan 0.000 0.430 137 D N 2.896 123.256 120.400 -0.067 0.000 2.392 137 D HA 0.422 5.062 4.640 -0.000 0.000 0.228 137 D C -0.516 175.727 176.300 -0.095 0.000 1.074 137 D CA -0.281 53.680 54.000 -0.065 0.000 0.838 137 D CB 1.607 42.447 40.800 0.066 0.000 1.067 137 D HN 0.709 nan 8.370 nan 0.000 0.511 138 L N 3.672 124.822 121.223 -0.121 0.000 2.701 138 L HA 0.382 4.722 4.340 -0.000 0.000 0.237 138 L C 0.991 177.829 176.870 -0.053 0.000 1.204 138 L CA -0.736 54.050 54.840 -0.090 0.000 1.109 138 L CB 0.553 42.535 42.059 -0.128 0.000 1.409 138 L HN 0.668 nan 8.230 nan 0.000 0.428 139 G N 0.399 109.176 108.800 -0.038 0.000 2.531 139 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.283 139 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.283 139 G C 0.830 175.715 174.900 -0.025 0.000 1.068 139 G CA 0.271 45.356 45.100 -0.025 0.000 1.273 139 G HN 0.962 nan 8.290 nan 0.000 0.532 140 G N -1.871 106.916 108.800 -0.022 0.000 2.420 140 G HA2 0.036 3.996 3.960 -0.000 0.000 0.221 140 G HA3 0.036 3.996 3.960 -0.000 0.000 0.221 140 G C 1.116 176.002 174.900 -0.024 0.000 1.117 140 G CA 1.190 46.280 45.100 -0.017 0.000 0.657 140 G HN 2.380 nan 8.290 nan 0.000 0.512 141 V N -0.951 118.938 119.914 -0.041 0.000 2.539 141 V HA 0.948 5.068 4.120 -0.000 0.000 0.292 141 V C 0.199 176.230 176.094 -0.104 0.000 1.045 141 V CA -0.042 62.222 62.300 -0.060 0.000 0.945 141 V CB 1.479 33.267 31.823 -0.059 0.000 0.993 141 V HN 2.073 nan 8.190 nan 0.000 0.464 142 A N 2.661 125.398 122.820 -0.138 0.000 2.422 142 A HA 1.051 5.371 4.320 -0.000 0.000 0.302 142 A C -0.035 177.332 177.584 -0.362 0.000 1.041 142 A CA 0.003 51.860 52.037 -0.300 0.000 0.708 142 A CB 1.683 20.505 19.000 -0.297 0.000 1.257 142 A HN 2.085 nan 8.150 nan 0.000 0.414 143 G N -0.385 108.084 108.800 -0.552 0.000 2.550 143 G HA2 0.576 4.536 3.960 -0.000 0.000 0.293 143 G HA3 0.576 4.536 3.960 -0.000 0.000 0.293 143 G C -0.927 173.824 174.900 -0.249 0.000 1.402 143 G CA -0.299 44.637 45.100 -0.273 0.000 0.784 143 G HN 0.812 nan 8.290 nan 0.000 0.482 144 T N 0.793 115.390 114.554 0.071 0.000 2.780 144 T HA 0.451 4.801 4.350 -0.000 0.000 0.294 144 T C 0.562 175.259 174.700 -0.006 0.000 0.949 144 T CA -0.256 61.904 62.100 0.099 0.000 1.074 144 T CB 1.550 70.507 68.868 0.148 0.000 0.910 144 T HN 0.441 nan 8.240 nan 0.000 0.501 145 V N 4.990 124.883 119.914 -0.036 0.000 2.637 145 V HA 0.118 4.238 4.120 -0.000 0.000 0.296 145 V C 1.129 177.246 176.094 0.037 0.000 1.046 145 V CA 0.246 62.522 62.300 -0.039 0.000 1.066 145 V CB 0.609 32.420 31.823 -0.020 0.000 0.968 145 V HN 0.818 nan 8.190 nan 0.000 0.483 146 L N 3.139 124.385 121.223 0.039 0.000 2.453 146 L HA 0.301 4.641 4.340 -0.000 0.000 0.190 146 L C 0.573 177.481 176.870 0.064 0.000 1.093 146 L CA 0.571 55.439 54.840 0.047 0.000 0.834 146 L CB 0.381 42.458 42.059 0.031 0.000 1.090 146 L HN 0.793 nan 8.230 nan 0.000 0.489 147 S N -0.968 114.777 115.700 0.074 0.000 2.563 147 S HA 0.483 4.953 4.470 -0.000 0.000 0.279 147 S C -0.998 173.657 174.600 0.092 0.000 1.155 147 S CA -0.815 57.429 58.200 0.074 0.000 0.928 147 S CB 1.757 64.983 63.200 0.043 0.000 1.107 147 S HN -0.167 nan 8.310 nan 0.000 0.462 148 V N 3.289 123.261 119.914 0.096 0.000 2.364 148 V HA 0.478 4.598 4.120 -0.000 0.000 0.272 148 V C -0.133 175.976 176.094 0.025 0.000 1.036 148 V CA -0.104 62.248 62.300 0.088 0.000 0.880 148 V CB 0.715 32.584 31.823 0.078 0.000 0.991 148 V HN 0.941 nan 8.190 nan 0.000 0.460 149 Q N 2.252 122.059 119.800 0.012 0.000 2.378 149 Q HA 0.528 4.867 4.340 -0.000 0.000 0.276 149 Q C 1.279 177.215 176.000 -0.106 0.000 1.083 149 Q CA -0.867 54.910 55.803 -0.043 0.000 0.856 149 Q CB 2.120 30.838 28.738 -0.033 0.000 1.383 149 Q HN 0.592 nan 8.270 nan 0.000 0.458 150 I N -0.125 120.303 120.570 -0.237 0.000 2.404 150 I HA -0.430 3.740 4.170 -0.000 0.000 0.236 150 I C 0.470 176.295 176.117 -0.487 0.000 0.953 150 I CA 2.045 63.043 61.300 -0.503 0.000 1.253 150 I CB 0.077 37.546 38.000 -0.886 0.000 0.960 150 I HN 0.662 nan 8.210 nan 0.000 0.402 151 F N -0.161 119.787 119.950 -0.004 0.000 2.712 151 F HA 0.265 4.792 4.527 -0.000 0.000 0.297 151 F C 0.825 176.630 175.800 0.007 0.000 1.114 151 F CA 0.197 58.194 58.000 -0.005 0.000 1.305 151 F CB -0.177 38.818 39.000 -0.008 0.000 1.086 151 F HN 0.052 nan 8.300 nan 0.000 0.599 152 S N -1.128 114.668 115.700 0.159 0.000 2.540 152 S HA 0.673 5.143 4.470 -0.000 0.000 0.275 152 S C -0.594 174.057 174.600 0.084 0.000 1.123 152 S CA -0.692 57.579 58.200 0.118 0.000 0.907 152 S CB 2.055 65.326 63.200 0.119 0.000 1.081 152 S HN -0.101 nan 8.310 nan 0.000 0.476 153 T N 2.362 116.968 114.554 0.086 0.000 2.895 153 T HA 0.701 5.051 4.350 -0.000 0.000 0.283 153 T C -0.565 174.162 174.700 0.046 0.000 1.014 153 T CA -0.468 61.687 62.100 0.091 0.000 1.037 153 T CB 1.501 70.460 68.868 0.152 0.000 1.006 153 T HN 0.710 nan 8.240 nan 0.000 0.468 154 T N 3.985 118.563 114.554 0.039 0.000 2.792 154 T HA 0.656 5.006 4.350 -0.000 0.000 0.280 154 T C -0.142 174.552 174.700 -0.009 0.000 0.990 154 T CA -0.797 61.312 62.100 0.014 0.000 0.960 154 T CB 0.692 69.573 68.868 0.023 0.000 0.939 154 T HN 0.650 nan 8.240 nan 0.000 0.439 155 M N 1.199 120.778 119.600 -0.034 0.000 2.658 155 M HA 0.704 5.184 4.480 -0.000 0.000 0.295 155 M C -0.818 175.465 176.300 -0.028 0.000 1.248 155 M CA -1.162 54.106 55.300 -0.054 0.000 0.843 155 M CB 2.586 35.111 32.600 -0.125 0.000 1.749 155 M HN 0.261 nan 8.290 nan 0.000 0.464 156 R N 1.564 122.057 120.500 -0.011 0.000 2.439 156 R HA 0.437 4.777 4.340 -0.000 0.000 0.310 156 R C -0.954 175.363 176.300 0.030 0.000 0.955 156 R CA -0.275 55.831 56.100 0.010 0.000 0.853 156 R CB 1.696 32.008 30.300 0.020 0.000 1.171 156 R HN 1.011 nan 8.270 nan 0.000 0.449 157 T N 1.240 115.808 114.554 0.022 0.000 2.926 157 T HA 0.129 4.479 4.350 -0.000 0.000 0.307 157 T C 1.624 176.360 174.700 0.060 0.000 1.059 157 T CA 0.037 62.164 62.100 0.046 0.000 1.122 157 T CB 1.556 70.435 68.868 0.019 0.000 0.972 157 T HN 0.641 nan 8.240 nan 0.000 0.545 158 A N 2.605 125.480 122.820 0.092 0.000 2.023 158 A HA -0.226 4.094 4.320 -0.000 0.000 0.223 158 A C 1.853 179.438 177.584 0.002 0.000 1.180 158 A CA 2.396 54.444 52.037 0.019 0.000 0.659 158 A CB -1.177 17.796 19.000 -0.046 0.000 0.817 158 A HN 1.086 nan 8.150 nan 0.000 0.466 159 D N -4.407 115.999 120.400 0.009 0.000 2.350 159 D HA 0.369 5.009 4.640 -0.000 0.000 0.213 159 D C 1.048 177.351 176.300 0.005 0.000 1.031 159 D CA 1.029 55.031 54.000 0.003 0.000 0.861 159 D CB 0.113 40.914 40.800 0.002 0.000 0.926 159 D HN 0.736 nan 8.370 nan 0.000 0.520 160 G N -0.104 108.701 108.800 0.009 0.000 2.205 160 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.180 160 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.180 160 G C -0.003 174.900 174.900 0.006 0.000 1.004 160 G CA -0.342 44.762 45.100 0.008 0.000 0.670 160 G HN 0.329 nan 8.290 nan 0.000 0.496 161 K N 0.578 120.981 120.400 0.005 0.000 2.295 161 K HA 0.499 4.819 4.320 -0.000 0.000 0.270 161 K C 0.109 176.710 176.600 0.001 0.000 1.011 161 K CA -0.193 56.095 56.287 0.002 0.000 0.953 161 K CB 1.091 33.591 32.500 -0.000 0.000 0.956 161 K HN 0.063 nan 8.250 nan 0.000 0.477 162 I N 3.784 124.354 120.570 0.000 0.000 2.359 162 I HA 0.320 4.490 4.170 -0.000 0.000 0.294 162 I C 0.149 176.263 176.117 -0.006 0.000 0.987 162 I CA -0.591 60.708 61.300 -0.002 0.000 1.225 162 I CB 1.084 39.086 38.000 0.003 0.000 1.366 162 I HN 0.495 nan 8.210 nan 0.000 0.466 163 I N 6.092 126.654 120.570 -0.013 0.000 2.474 163 I HA 0.404 4.574 4.170 -0.000 0.000 0.294 163 I C -0.539 175.571 176.117 -0.012 0.000 1.005 163 I CA -0.869 60.421 61.300 -0.017 0.000 1.113 163 I CB 2.375 40.355 38.000 -0.033 0.000 1.289 163 I HN 0.083 nan 8.210 nan 0.000 0.436 164 V N 7.183 127.096 119.914 -0.003 0.000 2.326 164 V HA 0.450 4.570 4.120 -0.000 0.000 0.281 164 V C -0.069 176.031 176.094 0.011 0.000 1.015 164 V CA -0.363 61.942 62.300 0.009 0.000 0.823 164 V CB 1.258 33.093 31.823 0.019 0.000 1.009 164 V HN 0.452 nan 8.190 nan 0.000 0.436 165 I N 6.936 127.514 120.570 0.013 0.000 2.412 165 I HA 0.440 4.610 4.170 -0.000 0.000 0.296 165 I C -2.452 173.691 176.117 0.043 0.000 0.987 165 I CA -2.317 58.993 61.300 0.016 0.000 1.180 165 I CB 2.416 40.415 38.000 -0.001 0.000 1.340 165 I HN 0.383 nan 8.210 nan 0.000 0.455 166 P HA 0.167 nan 4.420 nan 0.000 0.276 166 P C -0.095 177.248 177.300 0.072 0.000 1.235 166 P CA -0.221 62.916 63.100 0.061 0.000 0.772 166 P CB 0.497 32.219 31.700 0.037 0.000 0.871 167 N N 2.625 121.383 118.700 0.096 0.000 2.132 167 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 167 N C 2.057 177.608 175.510 0.069 0.000 1.015 167 N CA 2.029 55.135 53.050 0.092 0.000 0.864 167 N CB -1.011 37.530 38.487 0.089 0.000 1.006 167 N HN 0.574 nan 8.380 nan 0.000 0.430 168 G N 0.904 109.739 108.800 0.059 0.000 2.421 168 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.216 168 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.216 168 G C 1.532 176.448 174.900 0.027 0.000 1.171 168 G CA 0.855 45.977 45.100 0.036 0.000 0.775 168 G HN 0.327 nan 8.290 nan 0.000 0.543 169 K N 0.067 120.484 120.400 0.028 0.000 2.026 169 K HA -0.019 4.301 4.320 -0.000 0.000 0.208 169 K C 2.536 179.152 176.600 0.027 0.000 1.048 169 K CA 1.074 57.373 56.287 0.019 0.000 0.929 169 K CB -0.271 32.238 32.500 0.015 0.000 0.713 169 K HN 0.363 nan 8.250 nan 0.000 0.439 170 I N 0.709 121.307 120.570 0.047 0.000 2.151 170 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 170 I C 2.358 178.514 176.117 0.065 0.000 1.080 170 I CA 0.999 62.343 61.300 0.073 0.000 1.339 170 I CB -0.245 37.840 38.000 0.142 0.000 1.039 170 I HN 0.210 nan 8.210 nan 0.000 0.409 171 I N 0.716 121.315 120.570 0.048 0.000 2.676 171 I HA -0.104 4.066 4.170 -0.000 0.000 0.259 171 I C 2.074 178.189 176.117 -0.003 0.000 1.194 171 I CA 0.992 62.303 61.300 0.018 0.000 1.473 171 I CB -0.232 37.770 38.000 0.003 0.000 1.096 171 I HN 0.101 nan 8.210 nan 0.000 0.443 172 A N -0.621 122.200 122.820 0.002 0.000 2.387 172 A HA 0.665 4.985 4.320 -0.000 0.000 0.234 172 A C 1.098 178.678 177.584 -0.006 0.000 1.253 172 A CA 0.281 52.314 52.037 -0.007 0.000 0.894 172 A CB -0.716 18.280 19.000 -0.006 0.000 0.963 172 A HN 0.341 nan 8.150 nan 0.000 0.508 173 G N -0.569 108.232 108.800 0.001 0.000 2.568 173 G HA2 0.459 4.419 3.960 -0.000 0.000 0.313 173 G HA3 0.459 4.419 3.960 -0.000 0.000 0.313 173 G C -0.821 174.078 174.900 -0.002 0.000 1.227 173 G CA -0.769 44.330 45.100 -0.002 0.000 0.979 173 G HN 0.133 nan 8.290 nan 0.000 0.486 174 N N -0.490 118.204 118.700 -0.009 0.000 2.441 174 N HA 0.158 4.898 4.740 -0.000 0.000 0.251 174 N C -0.214 175.294 175.510 -0.002 0.000 1.242 174 N CA 0.258 53.301 53.050 -0.013 0.000 0.898 174 N CB 1.004 39.477 38.487 -0.024 0.000 1.100 174 N HN 0.274 nan 8.380 nan 0.000 0.443 175 I N 2.665 123.239 120.570 0.007 0.000 2.390 175 I HA 0.310 4.480 4.170 -0.000 0.000 0.283 175 I C -0.108 176.000 176.117 -0.015 0.000 1.016 175 I CA -0.514 60.805 61.300 0.031 0.000 1.151 175 I CB 0.766 38.837 38.000 0.119 0.000 1.293 175 I HN 0.224 nan 8.210 nan 0.000 0.458 176 I N 6.235 126.764 120.570 -0.068 0.000 2.325 176 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 176 I C 0.215 176.232 176.117 -0.168 0.000 1.019 176 I CA -0.107 61.092 61.300 -0.168 0.000 1.302 176 I CB 0.730 38.579 38.000 -0.251 0.000 1.401 176 I HN 0.523 nan 8.210 nan 0.000 0.485 177 N N 6.504 125.112 118.700 -0.154 0.000 2.518 177 N HA 0.242 4.982 4.740 -0.000 0.000 0.254 177 N C 0.252 175.728 175.510 -0.055 0.000 0.979 177 N CA -0.344 52.690 53.050 -0.028 0.000 0.930 177 N CB 0.847 39.370 38.487 0.060 0.000 1.152 177 N HN 0.358 nan 8.380 nan 0.000 0.505 178 F N 1.089 121.081 119.950 0.070 0.000 2.407 178 F HA 0.002 4.529 4.527 0.000 0.000 0.299 178 F C 2.008 177.860 175.800 0.086 0.000 1.097 178 F CA 0.698 58.756 58.000 0.097 0.000 1.422 178 F CB 0.443 39.563 39.000 0.200 0.000 1.067 178 F HN 0.424 nan 8.300 nan 0.000 0.539 179 S N -1.491 114.356 115.700 0.246 0.000 2.520 179 S HA 0.102 4.572 4.470 -0.000 0.000 0.219 179 S C 1.777 176.452 174.600 0.125 0.000 1.028 179 S CA -0.337 57.969 58.200 0.178 0.000 0.921 179 S CB 0.228 63.536 63.200 0.179 0.000 0.844 179 S HN 0.201 nan 8.310 nan 0.000 0.495 180 R N 1.533 122.099 120.500 0.111 0.000 2.115 180 R HA 0.092 4.432 4.340 -0.000 0.000 0.226 180 R C 0.408 176.753 176.300 0.074 0.000 1.100 180 R CA 0.803 56.955 56.100 0.087 0.000 0.980 180 R CB 0.131 30.478 30.300 0.079 0.000 0.875 180 R HN 0.162 nan 8.270 nan 0.000 0.445 181 E N 0.199 120.446 120.200 0.080 0.000 2.313 181 E HA 0.048 4.398 4.350 -0.000 0.000 0.276 181 E C -1.741 174.915 176.600 0.093 0.000 1.031 181 E CA -1.854 54.596 56.400 0.083 0.000 0.857 181 E CB 1.328 31.086 29.700 0.097 0.000 1.040 181 E HN 0.001 nan 8.360 nan 0.000 0.408 182 P HA 0.032 nan 4.420 nan 0.000 0.239 182 P C -0.330 177.031 177.300 0.102 0.000 1.188 182 P CA 0.213 63.361 63.100 0.079 0.000 0.794 182 P CB 0.560 32.294 31.700 0.056 0.000 0.937 183 V N 0.131 120.131 119.914 0.144 0.000 2.638 183 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 183 V C -0.813 175.514 176.094 0.389 0.000 1.052 183 V CA -0.868 61.565 62.300 0.222 0.000 0.885 183 V CB 2.512 34.443 31.823 0.180 0.000 0.999 183 V HN -0.091 nan 8.190 nan 0.000 0.424 184 R N 4.134 124.835 120.500 0.334 0.000 2.885 184 R HA 0.683 5.023 4.340 -0.000 0.000 0.260 184 R C -1.229 174.923 176.300 -0.246 0.000 1.107 184 R CA -1.089 55.088 56.100 0.129 0.000 0.978 184 R CB 2.008 32.325 30.300 0.029 0.000 1.227 184 R HN 0.604 nan 8.270 nan 0.000 0.473 185 R N 1.759 121.843 120.500 -0.695 0.000 2.502 185 R HA 0.284 4.624 4.340 -0.000 0.000 0.298 185 R C -1.388 174.567 176.300 -0.574 0.000 1.018 185 R CA -0.483 55.008 56.100 -1.015 0.000 0.899 185 R CB 1.047 30.038 30.300 -2.182 0.000 1.181 185 R HN 0.669 nan 8.270 nan 0.000 0.444 186 N N 2.366 120.806 118.700 -0.432 0.000 2.503 186 N HA 0.068 4.808 4.740 -0.000 0.000 0.267 186 N C -0.688 174.543 175.510 -0.464 0.000 1.214 186 N CA 0.141 52.937 53.050 -0.425 0.000 0.959 186 N CB 1.417 39.631 38.487 -0.455 0.000 1.142 186 N HN 0.548 nan 8.380 nan 0.000 0.455 187 E N 1.900 121.822 120.200 -0.463 0.000 2.244 187 E HA 0.256 4.606 4.350 -0.000 0.000 0.260 187 E C -1.310 175.078 176.600 -0.355 0.000 0.884 187 E CA -0.448 55.760 56.400 -0.321 0.000 0.777 187 E CB 0.623 30.223 29.700 -0.167 0.000 1.197 187 E HN 0.291 nan 8.360 nan 0.000 0.416 188 F N 4.014 123.977 119.950 0.021 0.000 2.404 188 F HA 0.461 4.988 4.527 -0.000 0.000 0.339 188 F C 0.467 176.285 175.800 0.030 0.000 1.105 188 F CA -0.684 57.319 58.000 0.005 0.000 1.087 188 F CB 1.072 40.010 39.000 -0.103 0.000 1.143 188 F HN 0.332 nan 8.300 nan 0.000 0.491 189 I N 4.509 125.208 120.570 0.214 0.000 2.382 189 I HA 0.326 4.496 4.170 -0.000 0.000 0.285 189 I C -1.104 175.106 176.117 0.155 0.000 1.007 189 I CA -0.574 60.824 61.300 0.164 0.000 1.142 189 I CB 1.214 39.281 38.000 0.111 0.000 1.289 189 I HN 0.387 nan 8.210 nan 0.000 0.453 190 I N 5.823 126.504 120.570 0.185 0.000 2.378 190 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 190 I C 0.575 176.868 176.117 0.292 0.000 0.992 190 I CA -0.194 61.217 61.300 0.186 0.000 1.154 190 I CB 1.833 39.915 38.000 0.136 0.000 1.315 190 I HN 0.472 nan 8.210 nan 0.000 0.448 191 G N 5.777 114.745 108.800 0.280 0.000 2.368 191 G HA2 0.631 4.591 3.960 -0.000 0.000 0.320 191 G HA3 0.631 4.591 3.960 -0.000 0.000 0.320 191 G C -0.663 174.466 174.900 0.381 0.000 1.158 191 G CA -0.477 44.794 45.100 0.286 0.000 0.912 191 G HN 0.586 nan 8.290 nan 0.000 0.456 192 V N 0.146 120.255 119.914 0.326 0.000 3.113 192 V HA 0.939 5.059 4.120 -0.000 0.000 0.316 192 V C 0.538 176.716 176.094 0.139 0.000 1.125 192 V CA -0.931 61.508 62.300 0.231 0.000 1.026 192 V CB 1.351 33.283 31.823 0.183 0.000 1.080 192 V HN 1.224 nan 8.190 nan 0.000 0.444 193 A N 0.614 123.485 122.820 0.085 0.000 2.425 193 A HA 0.479 4.799 4.320 -0.000 0.000 0.242 193 A C 0.407 178.060 177.584 0.116 0.000 1.077 193 A CA 0.014 52.121 52.037 0.117 0.000 0.781 193 A CB -0.308 18.734 19.000 0.070 0.000 1.020 193 A HN 1.005 nan 8.150 nan 0.000 0.494 194 Y N 0.462 120.785 120.300 0.039 0.000 2.274 194 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 194 Y C 1.953 177.866 175.900 0.022 0.000 1.145 194 Y CA 2.296 60.416 58.100 0.033 0.000 1.203 194 Y CB 0.071 38.544 38.460 0.022 0.000 0.984 194 Y HN 0.788 nan 8.280 nan 0.000 0.533 195 D N -1.323 119.165 120.400 0.147 0.000 2.325 195 D HA 0.017 4.657 4.640 -0.000 0.000 0.234 195 D C 0.019 176.330 176.300 0.018 0.000 1.122 195 D CA 0.144 54.187 54.000 0.071 0.000 0.850 195 D CB -0.312 40.518 40.800 0.050 0.000 0.921 195 D HN 0.026 nan 8.370 nan 0.000 0.513 196 S N 0.669 116.373 115.700 0.006 0.000 2.584 196 S HA 0.052 4.522 4.470 -0.000 0.000 0.273 196 S C -0.043 174.535 174.600 -0.036 0.000 1.311 196 S CA -0.665 57.505 58.200 -0.050 0.000 1.034 196 S CB 1.501 64.651 63.200 -0.082 0.000 0.939 196 S HN 0.197 nan 8.310 nan 0.000 0.513 197 D N 2.155 122.509 120.400 -0.078 0.000 2.358 197 D HA 0.037 4.677 4.640 -0.000 0.000 0.258 197 D C 1.225 177.497 176.300 -0.045 0.000 1.223 197 D CA -0.358 53.608 54.000 -0.057 0.000 0.886 197 D CB 0.381 41.134 40.800 -0.079 0.000 1.120 197 D HN 0.238 nan 8.370 nan 0.000 0.482 198 I N 3.393 123.982 120.570 0.031 0.000 2.163 198 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 198 I C 1.751 177.897 176.117 0.047 0.000 1.085 198 I CA 1.021 62.399 61.300 0.129 0.000 1.347 198 I CB -0.844 37.237 38.000 0.135 0.000 1.044 198 I HN 0.425 nan 8.210 nan 0.000 0.408 199 D N 0.435 120.839 120.400 0.006 0.000 2.144 199 D HA -0.206 4.434 4.640 -0.000 0.000 0.199 199 D C 2.213 178.469 176.300 -0.074 0.000 0.984 199 D CA 1.016 55.005 54.000 -0.018 0.000 0.834 199 D CB -0.126 40.664 40.800 -0.015 0.000 0.955 199 D HN 0.457 nan 8.370 nan 0.000 0.465 200 Q N 0.383 120.115 119.800 -0.113 0.000 2.079 200 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 200 Q C 2.214 178.058 176.000 -0.259 0.000 0.974 200 Q CA 0.886 56.588 55.803 -0.168 0.000 0.840 200 Q CB 0.170 28.797 28.738 -0.186 0.000 0.898 200 Q HN 0.067 nan 8.270 nan 0.000 0.430 201 V N 1.435 121.135 119.914 -0.357 0.000 2.287 201 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 201 V C 2.247 178.115 176.094 -0.377 0.000 1.053 201 V CA 2.028 63.996 62.300 -0.553 0.000 1.027 201 V CB -0.483 30.776 31.823 -0.941 0.000 0.646 201 V HN 0.350 nan 8.190 nan 0.000 0.447 202 K N -0.416 119.818 120.400 -0.277 0.000 2.063 202 K HA -0.290 4.030 4.320 -0.000 0.000 0.208 202 K C 2.257 178.818 176.600 -0.065 0.000 1.048 202 K CA 1.956 58.176 56.287 -0.111 0.000 0.928 202 K CB -0.208 32.294 32.500 0.003 0.000 0.713 202 K HN 0.398 nan 8.250 nan 0.000 0.442 203 Q N 1.268 121.023 119.800 -0.075 0.000 2.079 203 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 203 Q C 1.850 177.825 176.000 -0.041 0.000 0.974 203 Q CA 1.333 57.106 55.803 -0.049 0.000 0.840 203 Q CB -0.076 28.629 28.738 -0.055 0.000 0.898 203 Q HN 0.294 nan 8.270 nan 0.000 0.430 204 I N -0.258 120.277 120.570 -0.058 0.000 2.202 204 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 204 I C 2.077 178.218 176.117 0.040 0.000 1.091 204 I CA 0.941 62.239 61.300 -0.004 0.000 1.368 204 I CB -0.318 37.685 38.000 0.005 0.000 1.058 204 I HN 0.214 nan 8.210 nan 0.000 0.410 205 L N -0.027 121.229 121.223 0.055 0.000 2.012 205 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 205 L C 2.660 179.527 176.870 -0.005 0.000 1.073 205 L CA 1.713 56.563 54.840 0.016 0.000 0.748 205 L CB -0.955 41.110 42.059 0.008 0.000 0.891 205 L HN 0.224 nan 8.230 nan 0.000 0.431 206 T N -0.542 114.015 114.554 0.003 0.000 2.759 206 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 206 T C 1.689 176.393 174.700 0.007 0.000 1.042 206 T CA 1.358 63.465 62.100 0.012 0.000 1.140 206 T CB -0.214 68.663 68.868 0.016 0.000 0.864 206 T HN 0.280 nan 8.240 nan 0.000 0.455 207 N N 0.711 119.411 118.700 -0.000 0.000 2.396 207 N HA 0.136 4.876 4.740 -0.000 0.000 0.180 207 N C 1.744 177.250 175.510 -0.006 0.000 1.028 207 N CA 0.458 53.507 53.050 -0.002 0.000 0.893 207 N CB -0.145 38.339 38.487 -0.006 0.000 0.967 207 N HN 0.422 nan 8.380 nan 0.000 0.440 208 I N 1.139 121.699 120.570 -0.015 0.000 2.193 208 I HA -0.191 3.978 4.170 -0.000 0.000 0.240 208 I C 2.192 178.292 176.117 -0.029 0.000 1.084 208 I CA 0.832 62.111 61.300 -0.035 0.000 1.365 208 I CB -0.189 37.764 38.000 -0.078 0.000 1.064 208 I HN 0.056 nan 8.210 nan 0.000 0.410 209 I N -1.655 118.902 120.570 -0.022 0.000 2.439 209 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 209 I C 2.421 178.553 176.117 0.026 0.000 1.139 209 I CA 1.129 62.433 61.300 0.008 0.000 1.438 209 I CB -0.582 37.438 38.000 0.032 0.000 1.085 209 I HN 0.202 nan 8.210 nan 0.000 0.427 210 Q N 1.806 121.619 119.800 0.020 0.000 2.135 210 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 210 Q C 2.567 178.579 176.000 0.020 0.000 0.981 210 Q CA 2.393 58.210 55.803 0.023 0.000 0.856 210 Q CB -0.255 28.494 28.738 0.017 0.000 0.902 210 Q HN 0.815 nan 8.270 nan 0.000 0.425 211 S N -0.586 115.122 115.700 0.013 0.000 2.478 211 S HA -0.017 4.453 4.470 -0.000 0.000 0.222 211 S C 0.803 175.413 174.600 0.016 0.000 1.008 211 S CA -0.062 58.145 58.200 0.012 0.000 0.928 211 S CB 0.090 63.293 63.200 0.005 0.000 0.781 211 S HN 0.111 nan 8.310 nan 0.000 0.518 212 E N 2.635 122.845 120.200 0.018 0.000 2.328 212 E HA 0.100 4.450 4.350 -0.000 0.000 0.265 212 E C -0.003 176.619 176.600 0.036 0.000 1.057 212 E CA -0.009 56.407 56.400 0.026 0.000 0.916 212 E CB 0.240 29.957 29.700 0.028 0.000 0.993 212 E HN 0.149 nan 8.360 nan 0.000 0.446 213 D N 4.383 124.803 120.400 0.035 0.000 2.178 213 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 213 D C 1.157 177.485 176.300 0.046 0.000 0.974 213 D CA 0.880 54.902 54.000 0.037 0.000 0.841 213 D CB 0.085 40.904 40.800 0.031 0.000 0.953 213 D HN 0.462 nan 8.370 nan 0.000 0.478 214 R N -0.005 120.526 120.500 0.052 0.000 2.280 214 R HA 0.123 4.463 4.340 -0.000 0.000 0.207 214 R C 0.664 177.010 176.300 0.077 0.000 1.043 214 R CA 0.126 56.262 56.100 0.061 0.000 1.006 214 R CB 0.143 30.480 30.300 0.062 0.000 0.885 214 R HN 0.178 nan 8.270 nan 0.000 0.467 215 I N 2.136 122.755 120.570 0.081 0.000 2.396 215 I HA -0.003 4.167 4.170 -0.000 0.000 0.289 215 I C -0.246 175.932 176.117 0.102 0.000 1.056 215 I CA -0.497 60.866 61.300 0.105 0.000 1.365 215 I CB 0.870 38.932 38.000 0.104 0.000 1.407 215 I HN -0.068 nan 8.210 nan 0.000 0.509 216 L N 9.202 130.502 121.223 0.128 0.000 2.530 216 L HA 0.034 4.374 4.340 -0.000 0.000 0.273 216 L C 1.452 178.377 176.870 0.092 0.000 1.141 216 L CA 0.435 55.336 54.840 0.102 0.000 0.905 216 L CB 0.079 42.204 42.059 0.110 0.000 1.202 216 L HN 0.478 nan 8.230 nan 0.000 0.473 217 K N 1.781 122.217 120.400 0.061 0.000 2.365 217 K HA -0.028 4.292 4.320 -0.000 0.000 0.197 217 K C 0.884 177.504 176.600 0.034 0.000 1.042 217 K CA 0.471 56.790 56.287 0.052 0.000 0.987 217 K CB 0.048 32.572 32.500 0.040 0.000 0.779 217 K HN 0.701 nan 8.250 nan 0.000 0.484 218 D N 0.368 120.777 120.400 0.016 0.000 2.340 218 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 218 D C 0.610 176.886 176.300 -0.040 0.000 1.039 218 D CA 0.092 54.086 54.000 -0.010 0.000 0.866 218 D CB 0.202 40.991 40.800 -0.018 0.000 0.913 218 D HN -0.029 nan 8.370 nan 0.000 0.523 219 R N -0.076 120.404 120.500 -0.034 0.000 2.960 219 R HA 0.285 4.625 4.340 -0.000 0.000 0.249 219 R C -0.276 176.032 176.300 0.013 0.000 1.192 219 R CA -0.925 55.111 56.100 -0.107 0.000 1.035 219 R CB 1.394 31.520 30.300 -0.290 0.000 1.234 219 R HN -0.021 nan 8.270 nan 0.000 0.493 220 E N 1.183 121.399 120.200 0.026 0.000 2.760 220 E HA -0.183 4.167 4.350 -0.000 0.000 0.268 220 E C -0.790 175.959 176.600 0.249 0.000 0.935 220 E CA 1.034 57.551 56.400 0.196 0.000 0.960 220 E CB 0.417 30.342 29.700 0.375 0.000 0.931 220 E HN 0.294 nan 8.360 nan 0.000 0.483 221 M N 3.948 123.649 119.600 0.168 0.000 2.400 221 M HA 0.114 4.594 4.480 -0.000 0.000 0.241 221 M C -1.225 175.149 176.300 0.123 0.000 1.158 221 M CA -0.219 55.170 55.300 0.147 0.000 0.613 221 M CB 1.476 34.144 32.600 0.112 0.000 1.615 221 M HN 0.275 nan 8.290 nan 0.000 0.371 222 T N 1.283 115.916 114.554 0.133 0.000 2.729 222 T HA 0.432 4.782 4.350 -0.000 0.000 0.296 222 T C -0.155 174.619 174.700 0.123 0.000 0.928 222 T CA -0.219 61.951 62.100 0.117 0.000 1.045 222 T CB 0.975 69.910 68.868 0.113 0.000 0.902 222 T HN 0.187 nan 8.240 nan 0.000 0.500 223 V N 5.717 125.703 119.914 0.119 0.000 2.407 223 V HA 0.631 4.751 4.120 -0.000 0.000 0.291 223 V C 0.102 176.298 176.094 0.169 0.000 1.018 223 V CA -0.689 61.696 62.300 0.142 0.000 0.842 223 V CB 1.375 33.262 31.823 0.107 0.000 0.996 223 V HN 0.751 nan 8.190 nan 0.000 0.426 224 R N 2.832 123.467 120.500 0.224 0.000 2.663 224 R HA 0.488 4.828 4.340 -0.000 0.000 0.267 224 R C -1.534 174.867 176.300 0.168 0.000 1.038 224 R CA -1.016 55.206 56.100 0.204 0.000 0.886 224 R CB 2.111 32.473 30.300 0.103 0.000 1.249 224 R HN 0.583 nan 8.270 nan 0.000 0.463 225 L N 2.568 123.785 121.223 -0.011 0.000 2.433 225 L HA 0.187 4.527 4.340 -0.000 0.000 0.275 225 L C 0.244 176.958 176.870 -0.260 0.000 1.128 225 L CA 0.776 55.325 54.840 -0.485 0.000 0.875 225 L CB 0.386 42.170 42.059 -0.459 0.000 1.171 225 L HN 0.700 nan 8.230 nan 0.000 0.463 226 N N 2.978 121.524 118.700 -0.257 0.000 2.516 226 N HA 0.107 4.847 4.740 -0.000 0.000 0.197 226 N C -0.556 174.891 175.510 -0.104 0.000 1.064 226 N CA 0.368 53.349 53.050 -0.114 0.000 0.866 226 N CB 0.484 38.943 38.487 -0.046 0.000 1.255 226 N HN 0.737 nan 8.380 nan 0.000 0.447 227 E N 0.412 120.528 120.200 -0.141 0.000 2.274 227 E HA 0.228 4.578 4.350 -0.000 0.000 0.269 227 E C -1.326 175.204 176.600 -0.117 0.000 0.891 227 E CA -0.484 55.863 56.400 -0.089 0.000 0.784 227 E CB 1.001 30.678 29.700 -0.038 0.000 1.225 227 E HN 0.091 nan 8.360 nan 0.000 0.412 228 L N 4.363 125.544 121.223 -0.071 0.000 2.385 228 L HA 0.401 4.741 4.340 -0.000 0.000 0.281 228 L C 0.764 177.682 176.870 0.081 0.000 1.106 228 L CA -0.173 54.652 54.840 -0.024 0.000 0.856 228 L CB 0.572 42.657 42.059 0.044 0.000 1.186 228 L HN 0.608 nan 8.230 nan 0.000 0.453 229 G N 1.381 110.259 108.800 0.129 0.000 2.642 229 G HA2 0.513 4.472 3.960 -0.000 0.000 0.291 229 G HA3 0.513 4.472 3.960 -0.000 0.000 0.291 229 G C 0.751 175.779 174.900 0.213 0.000 1.345 229 G CA 0.157 45.343 45.100 0.144 0.000 1.043 229 G HN 0.639 nan 8.290 nan 0.000 0.528 230 A N -0.591 122.316 122.820 0.144 0.000 1.845 230 A HA 0.107 4.427 4.320 -0.000 0.000 0.215 230 A C 1.933 179.589 177.584 0.121 0.000 1.195 230 A CA 2.483 54.585 52.037 0.108 0.000 0.616 230 A CB -0.366 18.683 19.000 0.082 0.000 0.832 230 A HN 0.781 nan 8.150 nan 0.000 0.443 231 S N -1.370 114.434 115.700 0.174 0.000 2.960 231 S HA 0.341 4.811 4.470 -0.000 0.000 0.256 231 S C -0.206 174.575 174.600 0.301 0.000 1.017 231 S CA 0.178 58.488 58.200 0.183 0.000 1.144 231 S CB 0.287 63.565 63.200 0.130 0.000 1.109 231 S HN 0.852 nan 8.310 nan 0.000 0.638 232 S N 0.595 116.509 115.700 0.355 0.000 2.537 232 S HA 0.677 5.147 4.470 -0.000 0.000 0.270 232 S C -0.882 173.731 174.600 0.022 0.000 1.142 232 S CA -0.803 57.537 58.200 0.234 0.000 0.870 232 S CB 1.000 64.305 63.200 0.174 0.000 1.112 232 S HN 0.218 nan 8.310 nan 0.000 0.466 233 I N 2.634 123.065 120.570 -0.232 0.000 2.441 233 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 233 I C -0.498 175.547 176.117 -0.121 0.000 1.049 233 I CA -0.373 60.704 61.300 -0.373 0.000 1.381 233 I CB 0.592 38.335 38.000 -0.428 0.000 1.409 233 I HN 0.579 nan 8.210 nan 0.000 0.523 234 N N 7.196 125.787 118.700 -0.181 0.000 2.446 234 N HA 0.382 5.122 4.740 -0.000 0.000 0.265 234 N C -1.033 174.376 175.510 -0.168 0.000 0.975 234 N CA -0.311 52.712 53.050 -0.045 0.000 0.928 234 N CB 1.234 39.717 38.487 -0.008 0.000 1.160 234 N HN 0.250 nan 8.380 nan 0.000 0.495 235 F N 0.485 120.471 119.950 0.061 0.000 2.399 235 F HA 0.375 4.902 4.527 -0.000 0.000 0.334 235 F C 0.711 176.558 175.800 0.078 0.000 1.097 235 F CA -0.870 57.171 58.000 0.067 0.000 1.076 235 F CB 1.452 40.509 39.000 0.096 0.000 1.162 235 F HN 0.008 nan 8.300 nan 0.000 0.495 236 V N 5.114 125.162 119.914 0.224 0.000 2.435 236 V HA 0.649 4.769 4.120 -0.000 0.000 0.290 236 V C -1.058 175.155 176.094 0.198 0.000 1.030 236 V CA -0.502 61.902 62.300 0.174 0.000 0.881 236 V CB 1.636 33.518 31.823 0.098 0.000 0.983 236 V HN 0.510 nan 8.190 nan 0.000 0.445 237 V N 7.821 127.865 119.914 0.216 0.000 2.495 237 V HA 0.655 4.775 4.120 -0.000 0.000 0.298 237 V C -0.186 176.030 176.094 0.204 0.000 1.031 237 V CA -0.712 61.724 62.300 0.228 0.000 0.871 237 V CB 1.993 33.974 31.823 0.262 0.000 0.988 237 V HN 0.894 nan 8.190 nan 0.000 0.432 238 R N 3.163 123.745 120.500 0.137 0.000 2.502 238 R HA 0.785 5.125 4.340 -0.000 0.000 0.300 238 R C -1.377 174.966 176.300 0.072 0.000 0.984 238 R CA -0.558 55.566 56.100 0.040 0.000 0.882 238 R CB 2.329 32.637 30.300 0.014 0.000 1.180 238 R HN 0.652 nan 8.270 nan 0.000 0.444 239 V N -0.844 119.076 119.914 0.009 0.000 2.888 239 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 239 V C -1.293 174.800 176.094 -0.002 0.000 1.114 239 V CA -1.226 61.135 62.300 0.102 0.000 0.940 239 V CB 1.717 33.639 31.823 0.166 0.000 1.021 239 V HN 0.644 nan 8.190 nan 0.000 0.426 240 W N 1.796 123.121 121.300 0.042 0.000 2.449 240 W HA 0.830 5.490 4.660 0.000 0.000 0.331 240 W C 0.409 176.947 176.519 0.033 0.000 1.119 240 W CA 0.106 57.468 57.345 0.028 0.000 1.240 240 W CB 2.089 31.563 29.460 0.023 0.000 1.251 240 W HN 0.851 nan 8.180 nan 0.000 0.576 241 S N 1.219 117.072 115.700 0.254 0.000 2.638 241 S HA 0.350 4.820 4.470 -0.000 0.000 0.274 241 S C -0.749 173.943 174.600 0.153 0.000 1.157 241 S CA -1.204 57.093 58.200 0.161 0.000 0.826 241 S CB 1.185 64.441 63.200 0.094 0.000 1.139 241 S HN 0.354 nan 8.310 nan 0.000 0.474 242 N N 1.229 119.994 118.700 0.108 0.000 2.381 242 N HA 0.093 4.833 4.740 -0.000 0.000 0.241 242 N C 1.199 176.753 175.510 0.073 0.000 1.279 242 N CA 0.060 53.165 53.050 0.091 0.000 0.896 242 N CB 0.612 39.138 38.487 0.065 0.000 1.118 242 N HN 0.570 nan 8.380 nan 0.000 0.438 243 S N 0.882 116.625 115.700 0.072 0.000 2.382 243 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 243 S C 1.830 176.441 174.600 0.017 0.000 1.027 243 S CA 1.676 59.907 58.200 0.052 0.000 0.991 243 S CB -0.445 62.795 63.200 0.067 0.000 0.823 243 S HN 0.731 nan 8.310 nan 0.000 0.469 244 G N 0.948 109.761 108.800 0.022 0.000 2.418 244 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 244 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 244 G C 1.121 176.022 174.900 0.001 0.000 1.158 244 G CA 1.071 46.175 45.100 0.007 0.000 0.771 244 G HN 0.504 nan 8.290 nan 0.000 0.545 245 D N 0.077 120.488 120.400 0.017 0.000 2.224 245 D HA -0.031 4.608 4.640 -0.000 0.000 0.205 245 D C 2.391 178.691 176.300 -0.001 0.000 0.965 245 D CA 0.057 54.071 54.000 0.023 0.000 0.852 245 D CB -0.158 40.668 40.800 0.044 0.000 0.947 245 D HN 0.284 nan 8.370 nan 0.000 0.494 246 L N 0.751 121.959 121.223 -0.025 0.000 2.034 246 L HA -0.345 3.995 4.340 -0.000 0.000 0.217 246 L C 2.374 179.171 176.870 -0.122 0.000 1.077 246 L CA 1.713 56.514 54.840 -0.065 0.000 0.769 246 L CB -0.052 41.951 42.059 -0.093 0.000 0.890 246 L HN -0.050 nan 8.230 nan 0.000 0.435 247 Q N -0.062 119.621 119.800 -0.194 0.000 2.046 247 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 247 Q C 1.898 177.703 176.000 -0.325 0.000 0.975 247 Q CA 2.349 57.913 55.803 -0.399 0.000 0.836 247 Q CB -0.241 28.224 28.738 -0.455 0.000 0.896 247 Q HN 0.579 nan 8.270 nan 0.000 0.428 248 N N -1.047 117.623 118.700 -0.050 0.000 2.188 248 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 248 N C 1.558 177.174 175.510 0.176 0.000 1.018 248 N CA 1.248 54.402 53.050 0.173 0.000 0.858 248 N CB -0.096 38.493 38.487 0.171 0.000 0.989 248 N HN 0.043 nan 8.380 nan 0.000 0.426 249 V N 0.279 120.259 119.914 0.110 0.000 2.343 249 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 249 V C 1.792 178.017 176.094 0.218 0.000 1.051 249 V CA 1.543 63.925 62.300 0.137 0.000 1.036 249 V CB -0.669 31.221 31.823 0.112 0.000 0.654 249 V HN 0.385 nan 8.190 nan 0.000 0.451 250 Y N -0.599 119.741 120.300 0.066 0.000 2.097 250 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 250 Y C 2.392 178.445 175.900 0.255 0.000 1.152 250 Y CA 2.171 60.375 58.100 0.173 0.000 1.136 250 Y CB -0.268 38.088 38.460 -0.172 0.000 0.975 250 Y HN 0.211 nan 8.280 nan 0.000 0.498 251 W N 1.308 122.825 121.300 0.363 0.000 2.358 251 W HA -0.213 4.447 4.660 0.000 0.000 0.303 251 W C 2.246 178.787 176.519 0.038 0.000 1.208 251 W CA 1.556 59.027 57.345 0.210 0.000 1.274 251 W CB -1.071 28.481 29.460 0.153 0.000 1.138 251 W HN 0.282 nan 8.180 nan 0.000 0.515 252 D N -0.288 120.278 120.400 0.278 0.000 2.117 252 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 252 D C 2.200 178.501 176.300 0.001 0.000 0.982 252 D CA 1.458 55.528 54.000 0.117 0.000 0.828 252 D CB -0.295 40.569 40.800 0.107 0.000 0.967 252 D HN -0.045 nan 8.370 nan 0.000 0.464 253 V N 1.358 121.242 119.914 -0.051 0.000 2.626 253 V HA -0.189 3.931 4.120 -0.000 0.000 0.252 253 V C 2.276 178.118 176.094 -0.420 0.000 1.067 253 V CA 0.797 62.944 62.300 -0.256 0.000 1.081 253 V CB -0.234 31.360 31.823 -0.381 0.000 0.686 253 V HN 0.112 nan 8.190 nan 0.000 0.468 254 L N 0.502 121.523 121.223 -0.337 0.000 2.034 254 L HA -0.053 4.287 4.340 -0.000 0.000 0.203 254 L C 2.460 179.208 176.870 -0.203 0.000 1.074 254 L CA 2.303 56.939 54.840 -0.341 0.000 0.748 254 L CB -0.921 41.003 42.059 -0.224 0.000 0.905 254 L HN 0.409 nan 8.230 nan 0.000 0.439 255 E N -0.567 119.579 120.200 -0.090 0.000 2.164 255 E HA -0.381 3.969 4.350 -0.000 0.000 0.206 255 E C 2.337 178.890 176.600 -0.080 0.000 1.032 255 E CA 1.930 58.292 56.400 -0.063 0.000 0.832 255 E CB -0.110 29.574 29.700 -0.027 0.000 0.742 255 E HN 0.356 nan 8.360 nan 0.000 0.460 256 R N 0.311 120.748 120.500 -0.104 0.000 2.075 256 R HA -0.096 4.244 4.340 -0.000 0.000 0.230 256 R C 2.436 178.663 176.300 -0.123 0.000 1.140 256 R CA 1.917 57.959 56.100 -0.098 0.000 0.928 256 R CB -0.478 29.756 30.300 -0.109 0.000 0.834 256 R HN 0.271 nan 8.270 nan 0.000 0.429 257 I N 0.855 121.279 120.570 -0.244 0.000 2.145 257 I HA -0.387 3.783 4.170 -0.000 0.000 0.244 257 I C 2.327 178.310 176.117 -0.223 0.000 1.075 257 I CA 1.810 62.882 61.300 -0.379 0.000 1.332 257 I CB -0.428 37.203 38.000 -0.616 0.000 1.033 257 I HN 0.220 nan 8.210 nan 0.000 0.410 258 K N 1.494 121.833 120.400 -0.101 0.000 2.032 258 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 258 K C 2.132 178.835 176.600 0.172 0.000 1.048 258 K CA 1.694 58.056 56.287 0.125 0.000 0.927 258 K CB -0.308 32.171 32.500 -0.034 0.000 0.712 258 K HN 0.162 nan 8.250 nan 0.000 0.441 259 R N 0.249 120.788 120.500 0.066 0.000 2.070 259 R HA -0.074 4.266 4.340 -0.000 0.000 0.233 259 R C 2.351 178.700 176.300 0.082 0.000 1.137 259 R CA 1.637 57.774 56.100 0.062 0.000 0.945 259 R CB -0.347 29.967 30.300 0.022 0.000 0.845 259 R HN 0.318 nan 8.270 nan 0.000 0.430 260 E N 0.238 120.492 120.200 0.090 0.000 2.058 260 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 260 E C 1.968 178.672 176.600 0.172 0.000 0.997 260 E CA 1.179 57.646 56.400 0.112 0.000 0.801 260 E CB -0.278 29.497 29.700 0.125 0.000 0.746 260 E HN 0.200 nan 8.360 nan 0.000 0.450 261 F N 2.020 121.927 119.950 -0.072 0.000 2.126 261 F HA -0.184 4.343 4.527 0.000 0.000 0.299 261 F C 2.097 177.777 175.800 -0.200 0.000 1.096 261 F CA 1.234 59.123 58.000 -0.185 0.000 1.255 261 F CB -0.638 38.172 39.000 -0.317 0.000 0.997 261 F HN -0.020 nan 8.300 nan 0.000 0.479 262 D N -0.278 120.173 120.400 0.085 0.000 2.084 262 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 262 D C 2.358 178.652 176.300 -0.011 0.000 0.985 262 D CA 1.577 55.588 54.000 0.018 0.000 0.826 262 D CB -0.709 40.133 40.800 0.070 0.000 0.978 262 D HN 0.176 nan 8.370 nan 0.000 0.456 263 A N 0.435 123.260 122.820 0.008 0.000 2.019 263 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 263 A C 2.099 179.662 177.584 -0.036 0.000 1.164 263 A CA 1.854 53.886 52.037 -0.009 0.000 0.644 263 A CB -0.404 18.597 19.000 0.002 0.000 0.805 263 A HN 0.228 nan 8.150 nan 0.000 0.449 264 A N -2.229 120.556 122.820 -0.058 0.000 2.238 264 A HA 0.434 4.754 4.320 -0.000 0.000 0.210 264 A C 1.721 179.221 177.584 -0.140 0.000 1.179 264 A CA 1.171 53.146 52.037 -0.104 0.000 0.827 264 A CB -0.534 18.383 19.000 -0.138 0.000 0.856 264 A HN 1.799 nan 8.150 nan 0.000 0.488 265 G N -0.911 107.806 108.800 -0.138 0.000 2.144 265 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 265 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 265 G C 0.050 174.831 174.900 -0.199 0.000 0.988 265 G CA 0.078 45.094 45.100 -0.140 0.000 0.659 265 G HN 0.403 nan 8.290 nan 0.000 0.522 266 I N 1.652 122.040 120.570 -0.303 0.000 2.395 266 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 266 I C 0.586 176.460 176.117 -0.405 0.000 1.023 266 I CA -0.204 60.849 61.300 -0.412 0.000 1.350 266 I CB 1.664 39.203 38.000 -0.767 0.000 1.409 266 I HN 0.130 nan 8.210 nan 0.000 0.507 267 S N 6.451 121.969 115.700 -0.303 0.000 2.442 267 S HA 0.495 4.965 4.470 -0.000 0.000 0.297 267 S C -0.461 174.008 174.600 -0.220 0.000 1.131 267 S CA -0.605 57.442 58.200 -0.255 0.000 1.092 267 S CB 0.251 63.376 63.200 -0.125 0.000 0.998 267 S HN 0.301 nan 8.310 nan 0.000 0.478 268 F N 6.557 126.519 119.950 0.020 0.000 2.466 268 F HA 0.290 4.817 4.527 0.000 0.000 0.363 268 F C -1.363 174.387 175.800 -0.083 0.000 1.109 268 F CA -1.591 56.416 58.000 0.011 0.000 1.161 268 F CB 0.419 39.416 39.000 -0.004 0.000 1.117 268 F HN 0.400 nan 8.300 nan 0.000 0.539 269 P HA 0.130 nan 4.420 nan 0.000 0.282 269 P C -0.931 176.414 177.300 0.074 0.000 1.249 269 P CA -0.339 62.793 63.100 0.053 0.000 0.806 269 P CB 0.813 32.587 31.700 0.124 0.000 0.984 270 Y N 1.689 122.059 120.300 0.117 0.000 2.296 270 Y HA 0.219 4.769 4.550 -0.000 0.000 0.343 270 Y C -1.389 174.561 175.900 0.083 0.000 1.292 270 Y CA -1.926 56.228 58.100 0.091 0.000 1.490 270 Y CB -1.348 37.156 38.460 0.073 0.000 1.359 270 Y HN 0.311 nan 8.280 nan 0.000 0.599 271 P HA 0.051 nan 4.420 nan 0.000 0.268 271 P C -0.701 176.677 177.300 0.130 0.000 1.204 271 P CA -0.034 63.159 63.100 0.154 0.000 0.768 271 P CB 0.542 32.307 31.700 0.108 0.000 0.842 272 Q N 1.943 121.802 119.800 0.099 0.000 2.194 272 Q HA 0.771 5.111 4.340 -0.000 0.000 0.245 272 Q C -0.415 175.612 176.000 0.045 0.000 0.993 272 Q CA -0.582 55.264 55.803 0.071 0.000 0.930 272 Q CB 1.755 30.523 28.738 0.050 0.000 1.238 272 Q HN 0.421 nan 8.270 nan 0.000 0.486 273 M N 1.055 120.674 119.600 0.030 0.000 2.342 273 M HA 0.204 4.684 4.480 -0.000 0.000 0.260 273 M C -2.253 174.053 176.300 0.011 0.000 1.023 273 M CA -0.227 55.087 55.300 0.023 0.000 0.919 273 M CB 1.618 34.240 32.600 0.037 0.000 2.048 273 M HN 0.268 nan 8.290 nan 0.000 0.479 274 D N 3.766 124.164 120.400 -0.004 0.000 2.280 274 D HA 0.501 5.141 4.640 -0.000 0.000 0.243 274 D C -0.739 175.561 176.300 -0.000 0.000 1.129 274 D CA 0.103 54.092 54.000 -0.019 0.000 0.848 274 D CB 1.656 42.435 40.800 -0.035 0.000 1.107 274 D HN 0.424 nan 8.370 nan 0.000 0.471 275 V N 3.698 123.613 119.914 0.002 0.000 2.483 275 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 275 V C 0.141 176.242 176.094 0.012 0.000 1.035 275 V CA -0.849 61.491 62.300 0.066 0.000 0.896 275 V CB 1.552 33.490 31.823 0.193 0.000 0.986 275 V HN 0.412 nan 8.190 nan 0.000 0.447 276 N N 4.913 123.669 118.700 0.093 0.000 2.706 276 N HA 0.392 5.132 4.740 -0.000 0.000 0.240 276 N C -0.564 175.077 175.510 0.217 0.000 1.039 276 N CA -0.207 52.881 53.050 0.063 0.000 0.888 276 N CB 1.114 39.621 38.487 0.032 0.000 1.128 276 N HN 0.533 nan 8.380 nan 0.000 0.512 277 F N 1.244 121.193 119.950 -0.000 0.000 2.553 277 F HA 0.050 4.577 4.527 -0.000 0.000 0.356 277 F C 1.023 176.822 175.800 -0.000 0.000 1.142 277 F CA -0.080 57.920 58.000 -0.000 0.000 1.322 277 F CB 0.800 39.800 39.000 0.000 0.000 1.126 277 F HN 0.052 nan 8.300 nan 0.000 0.599 278 K N 3.203 123.701 120.400 0.164 0.000 2.716 278 K HA 0.188 4.508 4.320 -0.000 0.000 0.249 278 K C -0.813 175.800 176.600 0.021 0.000 1.004 278 K CA -0.818 55.517 56.287 0.080 0.000 0.968 278 K CB 1.358 33.890 32.500 0.054 0.000 1.214 278 K HN 0.442 nan 8.250 nan 0.000 0.476 279 R N 1.393 121.906 120.500 0.022 0.000 2.638 279 R HA 0.097 4.437 4.340 -0.000 0.000 0.268 279 R C 0.079 176.378 176.300 -0.001 0.000 1.006 279 R CA 0.058 56.156 56.100 -0.003 0.000 1.088 279 R CB 0.713 31.018 30.300 0.009 0.000 0.950 279 R HN 0.281 nan 8.270 nan 0.000 0.419 280 V N 0.816 120.723 119.914 -0.011 0.000 3.182 280 V HA 0.844 4.964 4.120 -0.000 0.000 0.311 280 V C -0.253 175.837 176.094 -0.007 0.000 1.221 280 V CA 0.136 62.432 62.300 -0.007 0.000 1.060 280 V CB 1.994 33.811 31.823 -0.009 0.000 1.164 280 V HN 0.967 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