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 1dbg_1_A DATA FIRST_RESID 26 DATA SEQUENCE QVVASNETLY QVVKEVKPGG LVQIADGTYK DVQLIVSNSG KSGLPITIKA DATA SEQUENCE LNPGKVFFTG DAKVELRGEH LILEGIWFKD GNRAIQAWKS HGPGLVAIYG DATA SEQUENCE SYNRITACVF DCFDEANSAY ITTSLTEDGK VPQHCRIDHC SFTDKITFDQ DATA SEQUENCE VINLNNTARA IKDGSVGGPG MYHRVDHCFF SNPQKPGNAG GGIRIGYYRN DATA SEQUENCE DIGRCLVDSN LFMRQDSEAE IITSKSQENV YYGNTYLNCQ GTMNFRHGDH DATA SEQUENCE QVAINNFYIG NDQRFGYGGM FVWGSRHVIA CNYFELSETI KSRGNAALYL DATA SEQUENCE NPGAMASEHA LAFDMLIANN AFINVNGYAI HFNPLDERRK EYCAANRLKF DATA SEQUENCE ETPHQLMLKG NLFFKDKPYV YPFFKDDYFI AGKNSWTGNV ALGVEKGIPV DATA SEQUENCE NISANRSAYK PVKIKDIQPI EGIALDLNAL ISKGITGKPL SWDEVRPYWL DATA SEQUENCE KEMPGTYALT ARLSADRAAK FKAVIKRNKE H 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 26 Q HA 0.000 nan 4.340 nan 0.000 0.214 26 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 26 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 26 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 27 V N 1.179 121.090 119.914 -0.005 0.000 2.406 27 V HA 0.671 4.786 4.120 -0.008 0.000 0.272 27 V C 0.131 176.226 176.094 0.003 0.000 1.043 27 V CA -0.587 61.709 62.300 -0.007 0.000 0.915 27 V CB 1.008 32.827 31.823 -0.006 0.000 0.988 27 V HN 0.601 nan 8.190 nan 0.000 0.466 28 V N 2.544 122.460 119.914 0.003 0.000 2.628 28 V HA 0.949 5.064 4.120 -0.008 0.000 0.306 28 V C 0.419 176.558 176.094 0.076 0.000 1.045 28 V CA -0.184 62.129 62.300 0.022 0.000 0.905 28 V CB 1.705 33.529 31.823 0.003 0.000 0.997 28 V HN 0.844 nan 8.190 nan 0.000 0.436 29 A N 2.702 125.586 122.820 0.108 0.000 2.571 29 A HA 0.749 5.063 4.320 -0.008 0.000 0.274 29 A C 0.672 178.360 177.584 0.173 0.000 1.196 29 A CA 0.459 52.602 52.037 0.175 0.000 0.957 29 A CB -0.253 18.787 19.000 0.066 0.000 1.150 29 A HN 1.630 nan 8.150 nan 0.000 0.539 30 S N -1.708 114.108 115.700 0.193 0.000 2.607 30 S HA 0.381 4.846 4.470 -0.008 0.000 0.273 30 S C 0.106 174.726 174.600 0.034 0.000 1.148 30 S CA -0.615 57.620 58.200 0.059 0.000 0.833 30 S CB 0.725 63.894 63.200 -0.052 0.000 1.130 30 S HN 0.011 nan 8.310 nan 0.000 0.470 31 N N 1.404 120.038 118.700 -0.109 0.000 2.069 31 N HA -0.102 4.633 4.740 -0.008 0.000 0.191 31 N C 1.411 176.370 175.510 -0.917 0.000 1.031 31 N CA 1.605 54.368 53.050 -0.478 0.000 0.852 31 N CB -0.532 37.679 38.487 -0.460 0.000 1.018 31 N HN 0.670 nan 8.380 nan 0.000 0.423 32 E N 0.205 120.099 120.200 -0.511 0.000 2.085 32 E HA -0.126 4.219 4.350 -0.008 0.000 0.194 32 E C 2.042 178.547 176.600 -0.158 0.000 0.994 32 E CA 1.645 57.862 56.400 -0.305 0.000 0.801 32 E CB -0.667 28.978 29.700 -0.091 0.000 0.743 32 E HN 0.632 nan 8.360 nan 0.000 0.453 33 T N -0.218 114.270 114.554 -0.111 0.000 2.904 33 T HA -0.107 4.238 4.350 -0.008 0.000 0.267 33 T C 2.016 176.700 174.700 -0.027 0.000 1.059 33 T CA 0.896 62.974 62.100 -0.036 0.000 1.137 33 T CB -0.292 68.568 68.868 -0.013 0.000 0.879 33 T HN 0.045 nan 8.240 nan 0.000 0.467 34 L N 0.494 121.664 121.223 -0.089 0.000 1.994 34 L HA 0.042 4.377 4.340 -0.008 0.000 0.208 34 L C 2.390 179.321 176.870 0.103 0.000 1.071 34 L CA 1.523 56.341 54.840 -0.036 0.000 0.745 34 L CB -1.044 40.948 42.059 -0.111 0.000 0.892 34 L HN 0.388 nan 8.230 nan 0.000 0.431 35 Y N -0.432 119.881 120.300 0.021 0.000 2.128 35 Y HA -0.357 4.188 4.550 -0.008 0.000 0.284 35 Y C 2.854 178.768 175.900 0.024 0.000 1.154 35 Y CA 1.252 59.365 58.100 0.022 0.000 1.149 35 Y CB -0.372 38.101 38.460 0.022 0.000 0.976 35 Y HN 0.425 nan 8.280 nan 0.000 0.505 36 Q N 0.554 120.464 119.800 0.183 0.000 2.020 36 Q HA -0.169 4.166 4.340 -0.008 0.000 0.202 36 Q C 2.218 178.266 176.000 0.079 0.000 0.982 36 Q CA 2.105 57.972 55.803 0.107 0.000 0.838 36 Q CB -0.246 28.535 28.738 0.071 0.000 0.899 36 Q HN 0.320 nan 8.270 nan 0.000 0.423 37 V N 0.378 120.332 119.914 0.066 0.000 2.407 37 V HA -0.222 3.893 4.120 -0.008 0.000 0.248 37 V C 2.331 178.461 176.094 0.060 0.000 1.055 37 V CA 1.441 63.771 62.300 0.051 0.000 1.049 37 V CB -0.314 31.530 31.823 0.036 0.000 0.662 37 V HN 0.288 nan 8.190 nan 0.000 0.455 38 V N -0.291 119.672 119.914 0.082 0.000 2.626 38 V HA -0.226 3.889 4.120 -0.008 0.000 0.252 38 V C 2.286 178.423 176.094 0.072 0.000 1.067 38 V CA 1.735 64.085 62.300 0.084 0.000 1.081 38 V CB -0.718 31.172 31.823 0.111 0.000 0.686 38 V HN 0.553 nan 8.190 nan 0.000 0.468 39 K N -0.026 120.417 120.400 0.072 0.000 2.366 39 K HA -0.070 4.245 4.320 -0.008 0.000 0.198 39 K C 1.752 178.379 176.600 0.045 0.000 1.044 39 K CA 1.073 57.394 56.287 0.055 0.000 0.973 39 K CB 0.036 32.569 32.500 0.056 0.000 0.767 39 K HN 0.640 nan 8.250 nan 0.000 0.475 40 E N 0.219 120.445 120.200 0.044 0.000 2.447 40 E HA 0.036 4.381 4.350 -0.008 0.000 0.204 40 E C 0.149 176.769 176.600 0.033 0.000 0.977 40 E CA -0.184 56.237 56.400 0.035 0.000 0.950 40 E CB 0.579 30.298 29.700 0.032 0.000 0.975 40 E HN -0.077 nan 8.360 nan 0.000 0.496 41 V N 2.523 122.460 119.914 0.038 0.000 2.694 41 V HA -0.068 4.047 4.120 -0.008 0.000 0.306 41 V C -0.200 175.914 176.094 0.033 0.000 1.054 41 V CA 0.588 62.909 62.300 0.035 0.000 1.161 41 V CB 0.425 32.273 31.823 0.041 0.000 0.916 41 V HN 0.079 nan 8.190 nan 0.000 0.490 42 K N 6.100 126.516 120.400 0.026 0.000 2.211 42 K HA 0.520 4.835 4.320 -0.008 0.000 0.237 42 K C -2.597 174.015 176.600 0.021 0.000 1.002 42 K CA -1.838 54.463 56.287 0.022 0.000 0.885 42 K CB 0.965 33.473 32.500 0.013 0.000 1.136 42 K HN 0.423 nan 8.250 nan 0.000 0.448 43 P HA -0.071 nan 4.420 nan 0.000 0.264 43 P C 0.396 177.695 177.300 -0.001 0.000 1.183 43 P CA 1.124 64.228 63.100 0.008 0.000 0.763 43 P CB 0.384 32.078 31.700 -0.010 0.000 0.807 44 G N 1.829 110.630 108.800 0.001 0.000 2.199 44 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.254 44 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.254 44 G C 0.673 175.575 174.900 0.004 0.000 0.982 44 G CA -0.195 44.903 45.100 -0.004 0.000 0.632 44 G HN 0.892 nan 8.290 nan 0.000 0.529 45 G N -0.567 108.240 108.800 0.013 0.000 2.614 45 G HA2 0.561 4.516 3.960 -0.008 0.000 0.239 45 G HA3 0.561 4.516 3.960 -0.008 0.000 0.239 45 G C -0.437 174.472 174.900 0.015 0.000 1.240 45 G CA 0.383 45.491 45.100 0.014 0.000 0.842 45 G HN 1.223 nan 8.290 nan 0.000 0.584 46 L N 1.754 122.983 121.223 0.010 0.000 2.406 46 L HA 0.540 4.875 4.340 -0.008 0.000 0.270 46 L C -0.689 176.183 176.870 0.003 0.000 0.982 46 L CA -0.634 54.209 54.840 0.005 0.000 0.843 46 L CB 2.116 44.173 42.059 -0.004 0.000 1.225 46 L HN 0.277 nan 8.230 nan 0.000 0.412 47 V N 5.096 125.012 119.914 0.004 0.000 2.347 47 V HA 0.511 4.626 4.120 -0.008 0.000 0.280 47 V C -0.233 175.847 176.094 -0.023 0.000 1.021 47 V CA -0.463 61.836 62.300 -0.001 0.000 0.847 47 V CB 1.323 33.154 31.823 0.014 0.000 0.990 47 V HN 0.749 nan 8.190 nan 0.000 0.444 48 Q N 4.537 124.317 119.800 -0.033 0.000 2.333 48 Q HA 0.594 4.929 4.340 -0.008 0.000 0.265 48 Q C -0.879 175.078 176.000 -0.072 0.000 0.989 48 Q CA -0.439 55.330 55.803 -0.057 0.000 0.842 48 Q CB 2.680 31.390 28.738 -0.047 0.000 1.262 48 Q HN 0.667 nan 8.270 nan 0.000 0.451 49 I N 2.350 122.847 120.570 -0.121 0.000 2.352 49 I HA 0.294 4.459 4.170 -0.008 0.000 0.290 49 I C 0.493 176.556 176.117 -0.090 0.000 1.036 49 I CA -0.550 60.653 61.300 -0.163 0.000 1.336 49 I CB 1.048 38.847 38.000 -0.334 0.000 1.407 49 I HN 0.623 nan 8.210 nan 0.000 0.497 50 A N 5.894 128.724 122.820 0.017 0.000 2.466 50 A HA 0.067 4.382 4.320 -0.008 0.000 0.238 50 A C 0.057 177.703 177.584 0.104 0.000 1.074 50 A CA -0.441 51.629 52.037 0.055 0.000 0.774 50 A CB 0.036 19.084 19.000 0.080 0.000 1.015 50 A HN 0.709 nan 8.150 nan 0.000 0.498 51 D N 0.379 120.799 120.400 0.034 0.000 2.525 51 D HA 0.416 5.051 4.640 -0.008 0.000 0.235 51 D C 0.640 176.995 176.300 0.093 0.000 1.137 51 D CA 2.076 56.092 54.000 0.025 0.000 0.868 51 D CB 0.607 41.400 40.800 -0.013 0.000 1.180 51 D HN 1.054 nan 8.370 nan 0.000 0.465 52 G N 0.735 109.614 108.800 0.132 0.000 2.359 52 G HA2 0.204 4.159 3.960 -0.008 0.000 0.293 52 G HA3 0.204 4.159 3.960 -0.008 0.000 0.293 52 G C -1.219 173.766 174.900 0.143 0.000 1.300 52 G CA -0.861 44.281 45.100 0.069 0.000 0.888 52 G HN 0.372 nan 8.290 nan 0.000 0.541 53 T N 0.762 115.269 114.554 -0.079 0.000 2.771 53 T HA 0.572 4.917 4.350 -0.008 0.000 0.281 53 T C -1.257 173.266 174.700 -0.295 0.000 0.982 53 T CA 0.061 62.175 62.100 0.023 0.000 0.978 53 T CB 0.845 69.708 68.868 -0.008 0.000 0.930 53 T HN 0.375 nan 8.240 nan 0.000 0.447 54 Y N 2.534 122.898 120.300 0.108 0.000 2.721 54 Y HA 0.375 4.920 4.550 -0.008 0.000 0.328 54 Y C 0.582 176.470 175.900 -0.019 0.000 1.003 54 Y CA -1.017 57.078 58.100 -0.009 0.000 1.275 54 Y CB 0.650 39.049 38.460 -0.102 0.000 1.097 54 Y HN 0.431 nan 8.280 nan 0.000 0.514 55 K N 3.088 123.501 120.400 0.021 0.000 2.276 55 K HA 0.124 4.439 4.320 -0.008 0.000 0.283 55 K C -0.209 176.425 176.600 0.057 0.000 1.044 55 K CA -0.033 56.281 56.287 0.045 0.000 0.944 55 K CB 0.436 32.938 32.500 0.003 0.000 1.012 55 K HN 0.690 nan 8.250 nan 0.000 0.472 56 D N 0.879 121.339 120.400 0.100 0.000 2.945 56 D HA -0.176 4.459 4.640 -0.008 0.000 0.225 56 D C -0.109 176.273 176.300 0.137 0.000 1.158 56 D CA 0.606 54.682 54.000 0.126 0.000 0.805 56 D CB -1.530 39.332 40.800 0.103 0.000 1.098 56 D HN 0.313 nan 8.370 nan 0.000 0.426 57 V N 0.822 120.787 119.914 0.085 0.000 2.599 57 V HA -0.033 4.082 4.120 -0.008 0.000 0.300 57 V C 0.494 176.667 176.094 0.132 0.000 1.034 57 V CA 0.786 63.121 62.300 0.059 0.000 1.115 57 V CB 1.187 32.817 31.823 -0.322 0.000 0.934 57 V HN 0.036 nan 8.190 nan 0.000 0.485 58 Q N 6.075 126.013 119.800 0.230 0.000 2.788 58 Q HA 0.284 4.619 4.340 -0.008 0.000 0.261 58 Q C -0.801 175.182 176.000 -0.029 0.000 1.029 58 Q CA -0.609 55.241 55.803 0.079 0.000 0.848 58 Q CB 1.299 30.030 28.738 -0.012 0.000 1.185 58 Q HN 0.686 nan 8.270 nan 0.000 0.482 59 L N 3.243 124.528 121.223 0.103 0.000 2.407 59 L HA 0.243 4.578 4.340 -0.008 0.000 0.282 59 L C -0.799 176.128 176.870 0.095 0.000 1.110 59 L CA 0.234 55.151 54.840 0.128 0.000 0.863 59 L CB 0.212 42.390 42.059 0.197 0.000 1.207 59 L HN 0.228 nan 8.230 nan 0.000 0.454 60 I N 7.128 127.708 120.570 0.017 0.000 2.390 60 I HA 0.239 4.404 4.170 -0.008 0.000 0.283 60 I C -0.391 175.754 176.117 0.048 0.000 1.016 60 I CA -0.517 60.799 61.300 0.026 0.000 1.151 60 I CB 1.362 39.334 38.000 -0.046 0.000 1.293 60 I HN 0.163 nan 8.210 nan 0.000 0.458 61 V N 6.056 126.023 119.914 0.089 0.000 2.318 61 V HA 0.249 4.364 4.120 -0.008 0.000 0.271 61 V C 1.101 177.242 176.094 0.078 0.000 1.030 61 V CA 0.046 62.400 62.300 0.091 0.000 0.844 61 V CB 0.987 32.880 31.823 0.117 0.000 1.015 61 V HN 0.808 nan 8.190 nan 0.000 0.460 62 S N 2.880 118.614 115.700 0.056 0.000 2.483 62 S HA 0.104 4.569 4.470 -0.008 0.000 0.221 62 S C 0.976 175.610 174.600 0.058 0.000 1.030 62 S CA -0.165 58.063 58.200 0.046 0.000 0.925 62 S CB 0.060 63.273 63.200 0.021 0.000 0.795 62 S HN 0.775 nan 8.310 nan 0.000 0.511 63 N N 2.142 120.878 118.700 0.061 0.000 2.326 63 N HA 0.276 5.011 4.740 -0.008 0.000 0.239 63 N C -0.442 175.118 175.510 0.083 0.000 1.301 63 N CA 0.385 53.474 53.050 0.064 0.000 0.909 63 N CB 0.394 38.916 38.487 0.058 0.000 1.156 63 N HN 0.049 nan 8.380 nan 0.000 0.462 64 S N -1.317 114.435 115.700 0.088 0.000 2.542 64 S HA 0.704 5.169 4.470 -0.008 0.000 0.293 64 S C 0.475 175.143 174.600 0.114 0.000 1.089 64 S CA -0.916 57.355 58.200 0.119 0.000 0.961 64 S CB 1.931 65.210 63.200 0.132 0.000 1.062 64 S HN 0.625 nan 8.310 nan 0.000 0.483 65 G N 1.346 110.240 108.800 0.157 0.000 2.543 65 G HA2 0.640 4.595 3.960 -0.008 0.000 0.267 65 G HA3 0.640 4.595 3.960 -0.008 0.000 0.267 65 G C -0.864 174.074 174.900 0.064 0.000 1.406 65 G CA -0.520 44.644 45.100 0.108 0.000 1.048 65 G HN 0.558 nan 8.290 nan 0.000 0.548 66 K N -0.947 119.375 120.400 -0.131 0.000 2.480 66 K HA 0.452 4.767 4.320 -0.008 0.000 0.258 66 K C -0.619 175.509 176.600 -0.788 0.000 0.990 66 K CA -0.609 55.442 56.287 -0.394 0.000 0.857 66 K CB 2.137 34.518 32.500 -0.198 0.000 1.384 66 K HN 0.448 nan 8.250 nan 0.000 0.446 67 S N 0.239 115.347 115.700 -0.988 0.000 2.546 67 S HA 0.211 4.676 4.470 -0.008 0.000 0.290 67 S C 1.112 175.519 174.600 -0.322 0.000 1.262 67 S CA 1.628 59.412 58.200 -0.693 0.000 1.083 67 S CB -0.654 62.298 63.200 -0.413 0.000 0.859 67 S HN 0.843 nan 8.310 nan 0.000 0.495 68 G N 3.742 112.419 108.800 -0.204 0.000 2.225 68 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.254 68 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.254 68 G C 0.183 175.027 174.900 -0.093 0.000 0.988 68 G CA 0.347 45.380 45.100 -0.112 0.000 0.625 68 G HN 0.804 nan 8.290 nan 0.000 0.527 69 L N 2.030 123.178 121.223 -0.126 0.000 2.625 69 L HA 0.312 4.646 4.340 -0.008 0.000 0.255 69 L C -2.105 174.736 176.870 -0.048 0.000 1.493 69 L CA -1.700 53.094 54.840 -0.077 0.000 0.796 69 L CB 1.592 43.604 42.059 -0.078 0.000 1.064 69 L HN 0.032 nan 8.230 nan 0.000 0.516 70 P HA 0.150 nan 4.420 nan 0.000 0.274 70 P C -0.295 177.042 177.300 0.061 0.000 1.246 70 P CA -0.096 63.048 63.100 0.074 0.000 0.795 70 P CB 1.690 33.455 31.700 0.108 0.000 1.006 71 I N 0.906 121.527 120.570 0.085 0.000 2.321 71 I HA 0.187 4.352 4.170 -0.008 0.000 0.291 71 I C 0.442 176.600 176.117 0.069 0.000 0.998 71 I CA -0.164 61.176 61.300 0.067 0.000 1.227 71 I CB 1.156 39.202 38.000 0.076 0.000 1.368 71 I HN 0.156 nan 8.210 nan 0.000 0.466 72 T N 7.522 122.105 114.554 0.049 0.000 2.758 72 T HA 0.560 4.905 4.350 -0.008 0.000 0.285 72 T C -0.083 174.636 174.700 0.032 0.000 0.981 72 T CA -0.271 61.855 62.100 0.043 0.000 0.965 72 T CB 0.793 69.677 68.868 0.026 0.000 0.927 72 T HN 0.277 nan 8.240 nan 0.000 0.448 73 I N 4.983 125.576 120.570 0.037 0.000 2.382 73 I HA 0.470 4.635 4.170 -0.008 0.000 0.285 73 I C 0.057 176.165 176.117 -0.016 0.000 1.007 73 I CA -0.743 60.570 61.300 0.022 0.000 1.142 73 I CB 0.989 39.025 38.000 0.059 0.000 1.289 73 I HN 0.570 nan 8.210 nan 0.000 0.453 74 K N 4.777 125.143 120.400 -0.056 0.000 2.533 74 K HA 0.862 5.177 4.320 -0.008 0.000 0.272 74 K C -1.202 175.296 176.600 -0.169 0.000 0.985 74 K CA -0.963 55.258 56.287 -0.110 0.000 0.876 74 K CB 1.865 34.327 32.500 -0.064 0.000 1.452 74 K HN 0.404 nan 8.250 nan 0.000 0.439 75 A N 1.460 124.126 122.820 -0.257 0.000 2.425 75 A HA 0.190 4.505 4.320 -0.008 0.000 0.249 75 A C 0.845 178.304 177.584 -0.208 0.000 1.084 75 A CA -0.615 51.246 52.037 -0.294 0.000 0.781 75 A CB 0.243 18.976 19.000 -0.444 0.000 1.019 75 A HN 0.781 nan 8.150 nan 0.000 0.490 76 L N 1.775 122.901 121.223 -0.161 0.000 2.046 76 L HA -0.044 4.291 4.340 -0.008 0.000 0.208 76 L C 0.212 177.009 176.870 -0.122 0.000 1.077 76 L CA 1.707 56.482 54.840 -0.109 0.000 0.747 76 L CB -0.295 41.718 42.059 -0.077 0.000 0.896 76 L HN 0.703 nan 8.230 nan 0.000 0.432 77 N N 0.277 118.872 118.700 -0.174 0.000 2.682 77 N HA 0.312 5.047 4.740 -0.008 0.000 0.252 77 N C -2.594 172.697 175.510 -0.366 0.000 1.081 77 N CA -1.400 51.534 53.050 -0.193 0.000 0.844 77 N CB 1.144 39.548 38.487 -0.139 0.000 1.167 77 N HN 0.038 nan 8.380 nan 0.000 0.523 78 P HA 0.061 nan 4.420 nan 0.000 0.262 78 P C 0.975 177.596 177.300 -1.132 0.000 1.182 78 P CA 0.913 63.362 63.100 -1.084 0.000 0.761 78 P CB 0.549 31.373 31.700 -1.460 0.000 0.795 79 G N 2.867 110.907 108.800 -1.266 0.000 2.231 79 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.206 79 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.206 79 G C 0.687 175.273 174.900 -0.523 0.000 0.996 79 G CA -0.207 44.517 45.100 -0.628 0.000 0.645 79 G HN 0.530 nan 8.290 nan 0.000 0.498 80 K N -0.181 119.861 120.400 -0.597 0.000 2.447 80 K HA 0.498 4.812 4.320 -0.008 0.000 0.205 80 K C -0.105 176.161 176.600 -0.555 0.000 1.059 80 K CA 0.085 56.099 56.287 -0.456 0.000 1.065 80 K CB 2.058 34.436 32.500 -0.204 0.000 0.885 80 K HN 0.190 nan 8.250 nan 0.000 0.545 81 V N 1.960 121.379 119.914 -0.824 0.000 2.409 81 V HA 0.435 4.550 4.120 -0.008 0.000 0.291 81 V C -1.056 174.567 176.094 -0.786 0.000 1.020 81 V CA -0.708 61.268 62.300 -0.540 0.000 0.848 81 V CB 0.944 32.508 31.823 -0.432 0.000 0.990 81 V HN 0.035 nan 8.190 nan 0.000 0.430 82 F N 4.161 124.136 119.950 0.042 0.000 2.529 82 F HA 0.576 5.097 4.527 -0.009 0.000 0.320 82 F C -0.197 175.788 175.800 0.308 0.000 1.118 82 F CA -0.650 57.374 58.000 0.040 0.000 0.915 82 F CB 1.567 40.548 39.000 -0.033 0.000 1.161 82 F HN 0.290 nan 8.300 nan 0.000 0.445 83 F N 2.367 122.313 119.950 -0.007 0.000 2.405 83 F HA 0.503 5.025 4.527 -0.009 0.000 0.355 83 F C 0.555 176.506 175.800 0.252 0.000 1.121 83 F CA -0.557 57.446 58.000 0.005 0.000 1.112 83 F CB 1.680 40.450 39.000 -0.383 0.000 1.126 83 F HN 0.556 nan 8.300 nan 0.000 0.481 84 T N 0.179 114.978 114.554 0.409 0.000 2.742 84 T HA 0.850 5.195 4.350 -0.008 0.000 0.282 84 T C 0.264 175.098 174.700 0.223 0.000 1.025 84 T CA -0.166 62.123 62.100 0.315 0.000 1.020 84 T CB 1.408 70.363 68.868 0.145 0.000 1.317 84 T HN 0.995 nan 8.240 nan 0.000 0.538 85 G N 0.951 109.786 108.800 0.059 0.000 2.552 85 G HA2 -0.189 3.766 3.960 -0.008 0.000 0.265 85 G HA3 -0.189 3.766 3.960 -0.008 0.000 0.265 85 G C -0.311 174.655 174.900 0.110 0.000 1.234 85 G CA 0.336 45.461 45.100 0.040 0.000 0.944 85 G HN 1.116 nan 8.290 nan 0.000 0.568 86 D N 1.947 122.427 120.400 0.134 0.000 2.608 86 D HA 0.576 5.211 4.640 -0.008 0.000 0.224 86 D C 0.809 177.262 176.300 0.255 0.000 1.123 86 D CA 0.986 55.099 54.000 0.189 0.000 1.030 86 D CB -0.452 40.447 40.800 0.166 0.000 1.093 86 D HN 0.874 nan 8.370 nan 0.000 0.497 87 A N 2.495 125.521 122.820 0.343 0.000 2.248 87 A HA 0.791 5.106 4.320 -0.008 0.000 0.316 87 A C -0.105 177.674 177.584 0.326 0.000 1.101 87 A CA -0.617 51.623 52.037 0.338 0.000 0.875 87 A CB 1.075 20.328 19.000 0.422 0.000 1.207 87 A HN 0.392 nan 8.150 nan 0.000 0.504 88 K N -0.482 120.102 120.400 0.306 0.000 2.636 88 K HA 0.475 4.789 4.320 -0.008 0.000 0.268 88 K C -2.465 174.318 176.600 0.305 0.000 0.958 88 K CA -0.493 55.998 56.287 0.340 0.000 0.875 88 K CB 1.512 34.284 32.500 0.453 0.000 1.382 88 K HN 0.544 nan 8.250 nan 0.000 0.405 89 V N 2.841 122.947 119.914 0.319 0.000 2.531 89 V HA 0.441 4.556 4.120 -0.008 0.000 0.301 89 V C -1.059 175.203 176.094 0.280 0.000 1.034 89 V CA -0.658 61.827 62.300 0.309 0.000 0.865 89 V CB 1.779 33.839 31.823 0.395 0.000 0.995 89 V HN 0.785 nan 8.190 nan 0.000 0.424 90 E N 4.915 125.266 120.200 0.252 0.000 2.216 90 E HA 0.499 4.844 4.350 -0.008 0.000 0.260 90 E C -1.283 175.464 176.600 0.244 0.000 0.880 90 E CA -0.551 56.023 56.400 0.291 0.000 0.765 90 E CB 2.354 32.199 29.700 0.243 0.000 1.174 90 E HN 0.527 nan 8.360 nan 0.000 0.417 91 L N 4.232 125.612 121.223 0.262 0.000 2.314 91 L HA 0.385 4.720 4.340 -0.008 0.000 0.275 91 L C 1.224 178.235 176.870 0.235 0.000 1.068 91 L CA -0.154 54.808 54.840 0.205 0.000 0.894 91 L CB 0.337 42.495 42.059 0.166 0.000 1.275 91 L HN 0.421 nan 8.230 nan 0.000 0.432 92 R N 1.382 121.992 120.500 0.184 0.000 2.156 92 R HA 0.125 4.460 4.340 -0.008 0.000 0.207 92 R C 1.291 177.667 176.300 0.127 0.000 1.040 92 R CA 0.362 56.555 56.100 0.156 0.000 1.013 92 R CB 0.310 30.634 30.300 0.041 0.000 0.931 92 R HN 0.680 nan 8.270 nan 0.000 0.465 93 G N 0.616 109.484 108.800 0.115 0.000 2.535 93 G HA2 0.167 4.122 3.960 -0.008 0.000 0.282 93 G HA3 0.167 4.122 3.960 -0.008 0.000 0.282 93 G C -0.505 174.470 174.900 0.125 0.000 1.350 93 G CA -0.457 44.710 45.100 0.112 0.000 1.039 93 G HN 0.073 nan 8.290 nan 0.000 0.509 94 E N -1.259 119.021 120.200 0.133 0.000 2.299 94 E HA 0.339 4.684 4.350 -0.008 0.000 0.260 94 E C -0.668 176.018 176.600 0.143 0.000 0.944 94 E CA -0.984 55.482 56.400 0.110 0.000 0.815 94 E CB 1.236 31.004 29.700 0.113 0.000 1.252 94 E HN 0.540 nan 8.360 nan 0.000 0.418 95 H N -0.195 118.996 119.070 0.201 0.000 2.748 95 H HA -0.167 4.384 4.556 -0.008 0.000 0.322 95 H C -0.848 174.546 175.328 0.110 0.000 1.208 95 H CA 0.512 56.642 56.048 0.137 0.000 1.151 95 H CB -1.815 27.982 29.762 0.057 0.000 1.505 95 H HN 0.334 nan 8.280 nan 0.000 0.429 96 L N 0.615 121.945 121.223 0.178 0.000 2.322 96 L HA 0.692 5.027 4.340 -0.008 0.000 0.269 96 L C 0.720 177.671 176.870 0.135 0.000 1.012 96 L CA -0.869 54.059 54.840 0.146 0.000 0.815 96 L CB 2.231 44.371 42.059 0.134 0.000 1.295 96 L HN 0.038 nan 8.230 nan 0.000 0.438 97 I N 2.569 123.209 120.570 0.117 0.000 2.571 97 I HA 0.309 4.474 4.170 -0.008 0.000 0.289 97 I C -1.366 174.809 176.117 0.098 0.000 1.115 97 I CA -0.507 60.858 61.300 0.108 0.000 1.045 97 I CB 2.588 40.643 38.000 0.093 0.000 1.238 97 I HN 0.276 nan 8.210 nan 0.000 0.424 98 L N 6.874 128.162 121.223 0.108 0.000 2.305 98 L HA 0.570 4.905 4.340 -0.008 0.000 0.284 98 L C -0.565 176.352 176.870 0.078 0.000 1.013 98 L CA 0.189 55.086 54.840 0.096 0.000 0.819 98 L CB 1.321 43.468 42.059 0.146 0.000 1.227 98 L HN 0.676 nan 8.230 nan 0.000 0.417 99 E N 3.609 123.822 120.200 0.022 0.000 2.314 99 E HA 0.557 4.902 4.350 -0.008 0.000 0.272 99 E C 0.233 176.783 176.600 -0.084 0.000 0.884 99 E CA -0.326 56.091 56.400 0.028 0.000 0.753 99 E CB 1.659 31.402 29.700 0.073 0.000 1.213 99 E HN 0.892 nan 8.360 nan 0.000 0.432 100 G N 4.174 112.938 108.800 -0.060 0.000 2.273 100 G HA2 -0.192 3.763 3.960 -0.008 0.000 0.280 100 G HA3 -0.192 3.763 3.960 -0.008 0.000 0.280 100 G C -0.140 174.444 174.900 -0.527 0.000 1.047 100 G CA 0.452 45.355 45.100 -0.328 0.000 0.869 100 G HN 0.340 nan 8.290 nan 0.000 0.502 101 I N -0.669 119.661 120.570 -0.401 0.000 2.460 101 I HA 0.508 4.673 4.170 -0.008 0.000 0.298 101 I C -0.040 175.804 176.117 -0.455 0.000 0.989 101 I CA -1.735 59.163 61.300 -0.671 0.000 1.173 101 I CB 1.603 38.981 38.000 -1.036 0.000 1.338 101 I HN 0.250 nan 8.210 nan 0.000 0.456 102 W N 7.166 128.054 121.300 -0.687 0.000 2.362 102 W HA 0.447 5.102 4.660 -0.008 0.000 0.316 102 W C -1.828 174.536 176.519 -0.258 0.000 1.024 102 W CA -1.258 55.911 57.345 -0.293 0.000 1.270 102 W CB 1.231 30.603 29.460 -0.147 0.000 1.273 102 W HN 0.194 nan 8.180 nan 0.000 0.424 103 F N 6.549 126.532 119.950 0.054 0.000 2.391 103 F HA 0.352 4.875 4.527 -0.008 0.000 0.359 103 F C 0.572 176.702 175.800 0.550 0.000 1.122 103 F CA -0.172 57.943 58.000 0.192 0.000 1.120 103 F CB 0.850 39.620 39.000 -0.383 0.000 1.142 103 F HN 0.238 nan 8.300 nan 0.000 0.483 104 K N 0.346 121.216 120.400 0.784 0.000 2.556 104 K HA 0.411 4.726 4.320 -0.008 0.000 0.289 104 K C -1.304 175.377 176.600 0.135 0.000 1.040 104 K CA -1.025 55.560 56.287 0.495 0.000 0.894 104 K CB 1.228 34.016 32.500 0.480 0.000 1.547 104 K HN 0.252 nan 8.250 nan 0.000 0.417 105 D N 0.054 120.433 120.400 -0.035 0.000 2.704 105 D HA -0.145 4.490 4.640 -0.008 0.000 0.232 105 D C 0.157 176.258 176.300 -0.333 0.000 1.183 105 D CA 1.701 55.611 54.000 -0.150 0.000 0.647 105 D CB -1.375 39.366 40.800 -0.099 0.000 1.013 105 D HN 0.772 nan 8.370 nan 0.000 0.415 106 G N -0.003 108.330 108.800 -0.779 0.000 2.562 106 G HA2 0.391 4.346 3.960 -0.008 0.000 0.275 106 G HA3 0.391 4.346 3.960 -0.008 0.000 0.275 106 G C 0.589 175.206 174.900 -0.471 0.000 1.196 106 G CA -0.305 44.093 45.100 -1.171 0.000 0.908 106 G HN 0.245 nan 8.290 nan 0.000 0.524 107 N N -1.437 117.105 118.700 -0.262 0.000 2.550 107 N HA 0.028 4.763 4.740 -0.008 0.000 0.277 107 N C 0.032 175.551 175.510 0.015 0.000 1.595 107 N CA -0.414 52.586 53.050 -0.083 0.000 0.888 107 N CB 0.253 38.715 38.487 -0.043 0.000 1.424 107 N HN 0.453 nan 8.380 nan 0.000 0.501 108 R N 0.420 120.931 120.500 0.018 0.000 2.694 108 R HA 0.479 4.814 4.340 -0.008 0.000 0.268 108 R C 0.181 176.559 176.300 0.130 0.000 1.061 108 R CA 0.069 56.210 56.100 0.067 0.000 1.133 108 R CB 0.572 30.713 30.300 -0.264 0.000 1.020 108 R HN 0.280 nan 8.270 nan 0.000 0.475 109 A N 3.451 126.434 122.820 0.272 0.000 2.491 109 A HA 0.086 4.401 4.320 -0.008 0.000 0.261 109 A C 1.524 179.283 177.584 0.292 0.000 1.101 109 A CA -0.288 51.898 52.037 0.248 0.000 0.772 109 A CB -0.375 18.768 19.000 0.239 0.000 1.043 109 A HN 0.949 nan 8.150 nan 0.000 0.501 110 I N 0.954 121.638 120.570 0.191 0.000 2.567 110 I HA -0.197 3.968 4.170 -0.008 0.000 0.257 110 I C 1.762 177.988 176.117 0.183 0.000 1.184 110 I CA 1.493 62.904 61.300 0.185 0.000 1.451 110 I CB -0.213 37.862 38.000 0.126 0.000 1.089 110 I HN 0.739 nan 8.210 nan 0.000 0.441 111 Q N 1.972 121.867 119.800 0.158 0.000 2.360 111 Q HA 0.228 4.563 4.340 -0.008 0.000 0.202 111 Q C 1.382 177.454 176.000 0.120 0.000 0.915 111 Q CA 0.930 56.802 55.803 0.115 0.000 0.943 111 Q CB 0.477 29.261 28.738 0.076 0.000 1.064 111 Q HN 0.597 nan 8.270 nan 0.000 0.511 112 A N -0.651 122.286 122.820 0.195 0.000 2.382 112 A HA 0.381 4.695 4.320 -0.008 0.000 0.228 112 A C -0.509 177.054 177.584 -0.036 0.000 1.217 112 A CA -0.398 51.694 52.037 0.091 0.000 0.923 112 A CB 0.222 19.287 19.000 0.108 0.000 0.979 112 A HN 0.272 nan 8.150 nan 0.000 0.515 113 W N 0.745 122.097 121.300 0.086 0.000 2.761 113 W HA 0.619 5.274 4.660 -0.008 0.000 0.340 113 W C -0.024 176.544 176.519 0.083 0.000 1.072 113 W CA -0.580 56.822 57.345 0.096 0.000 1.215 113 W CB 1.289 30.822 29.460 0.123 0.000 1.420 113 W HN 0.163 nan 8.180 nan 0.000 0.519 114 K N -0.096 120.476 120.400 0.286 0.000 2.482 114 K HA 0.791 5.106 4.320 -0.008 0.000 0.257 114 K C -0.593 176.114 176.600 0.178 0.000 0.969 114 K CA -0.944 55.458 56.287 0.192 0.000 0.842 114 K CB 1.815 34.393 32.500 0.130 0.000 1.359 114 K HN 0.197 nan 8.250 nan 0.000 0.441 115 S N 1.792 117.561 115.700 0.116 0.000 2.572 115 S HA 0.098 4.563 4.470 -0.008 0.000 0.279 115 S C -0.034 174.586 174.600 0.032 0.000 1.341 115 S CA -0.124 58.072 58.200 -0.008 0.000 1.043 115 S CB -0.206 62.931 63.200 -0.104 0.000 0.887 115 S HN 0.888 nan 8.310 nan 0.000 0.516 116 H N -1.625 117.513 119.070 0.115 0.000 3.433 116 H HA -0.133 4.419 4.556 -0.007 0.000 0.197 116 H C 0.674 176.072 175.328 0.118 0.000 1.059 116 H CA 0.914 57.045 56.048 0.138 0.000 1.185 116 H CB -1.592 28.256 29.762 0.143 0.000 1.106 116 H HN 0.717 nan 8.280 nan 0.000 0.329 117 G N 0.801 109.710 108.800 0.182 0.000 2.753 117 G HA2 0.573 4.528 3.960 -0.008 0.000 0.285 117 G HA3 0.573 4.528 3.960 -0.008 0.000 0.285 117 G C -2.172 172.807 174.900 0.132 0.000 1.344 117 G CA -0.829 44.359 45.100 0.146 0.000 1.050 117 G HN 0.016 nan 8.290 nan 0.000 0.532 118 P HA 0.220 nan 4.420 nan 0.000 0.272 118 P C 0.350 177.803 177.300 0.254 0.000 1.223 118 P CA 0.072 63.247 63.100 0.125 0.000 0.784 118 P CB 1.040 32.835 31.700 0.158 0.000 0.923 119 G N 0.993 109.885 108.800 0.155 0.000 2.588 119 G HA2 0.191 4.146 3.960 -0.008 0.000 0.281 119 G HA3 0.191 4.146 3.960 -0.008 0.000 0.281 119 G C 0.836 175.876 174.900 0.233 0.000 1.236 119 G CA -0.639 44.555 45.100 0.157 0.000 0.969 119 G HN 0.511 nan 8.290 nan 0.000 0.504 120 L N -0.162 121.100 121.223 0.065 0.000 2.043 120 L HA -0.014 4.321 4.340 -0.008 0.000 0.212 120 L C 1.023 177.922 176.870 0.048 0.000 1.075 120 L CA 1.626 56.419 54.840 -0.079 0.000 0.752 120 L CB -0.274 41.591 42.059 -0.323 0.000 0.891 120 L HN 0.143 nan 8.230 nan 0.000 0.432 121 V N 0.977 120.905 119.914 0.022 0.000 2.357 121 V HA 0.700 4.815 4.120 -0.008 0.000 0.284 121 V C 0.018 176.151 176.094 0.064 0.000 1.018 121 V CA -0.239 62.113 62.300 0.087 0.000 0.841 121 V CB 0.727 32.599 31.823 0.081 0.000 0.991 121 V HN 0.351 nan 8.190 nan 0.000 0.437 122 A N 6.703 129.586 122.820 0.106 0.000 2.287 122 A HA 0.831 5.146 4.320 -0.008 0.000 0.317 122 A C -0.569 176.968 177.584 -0.077 0.000 1.220 122 A CA -0.486 51.521 52.037 -0.049 0.000 0.835 122 A CB 0.550 19.532 19.000 -0.030 0.000 1.180 122 A HN 0.789 nan 8.150 nan 0.000 0.500 123 I N 3.069 123.524 120.570 -0.192 0.000 2.307 123 I HA 0.207 4.372 4.170 -0.008 0.000 0.289 123 I C -0.392 175.616 176.117 -0.182 0.000 1.021 123 I CA -0.039 61.208 61.300 -0.088 0.000 1.224 123 I CB 0.741 38.693 38.000 -0.081 0.000 1.376 123 I HN 0.819 nan 8.210 nan 0.000 0.470 124 Y N 4.314 124.637 120.300 0.039 0.000 2.449 124 Y HA 0.324 4.869 4.550 -0.009 0.000 0.254 124 Y C 1.473 177.397 175.900 0.041 0.000 1.140 124 Y CA -0.350 57.773 58.100 0.038 0.000 1.272 124 Y CB 0.608 39.093 38.460 0.042 0.000 1.114 124 Y HN 0.537 nan 8.280 nan 0.000 0.525 125 G N -0.574 108.332 108.800 0.177 0.000 2.489 125 G HA2 0.492 4.447 3.960 -0.008 0.000 0.327 125 G HA3 0.492 4.447 3.960 -0.008 0.000 0.327 125 G C -0.571 174.374 174.900 0.075 0.000 1.189 125 G CA -0.550 44.627 45.100 0.129 0.000 0.962 125 G HN 0.004 nan 8.290 nan 0.000 0.486 126 S N -1.124 114.604 115.700 0.047 0.000 2.669 126 S HA 0.403 4.868 4.470 -0.008 0.000 0.270 126 S C -0.440 174.121 174.600 -0.064 0.000 1.225 126 S CA -0.160 57.983 58.200 -0.095 0.000 0.991 126 S CB 0.280 63.309 63.200 -0.286 0.000 0.987 126 S HN 0.664 nan 8.310 nan 0.000 0.552 127 Y N -0.966 119.351 120.300 0.028 0.000 3.825 127 Y HA -0.221 4.324 4.550 -0.008 0.000 0.221 127 Y C 0.156 176.036 175.900 -0.033 0.000 1.195 127 Y CA -0.025 58.035 58.100 -0.066 0.000 1.699 127 Y CB -2.239 35.928 38.460 -0.487 0.000 1.531 127 Y HN 0.447 nan 8.280 nan 0.000 0.640 128 N N 1.193 119.959 118.700 0.110 0.000 2.430 128 N HA 0.634 5.369 4.740 -0.008 0.000 0.298 128 N C -0.312 175.267 175.510 0.115 0.000 1.130 128 N CA -0.844 52.274 53.050 0.113 0.000 0.894 128 N CB 1.859 40.401 38.487 0.093 0.000 1.209 128 N HN 0.341 nan 8.380 nan 0.000 0.503 129 R N 1.135 121.709 120.500 0.124 0.000 2.621 129 R HA 0.551 4.886 4.340 -0.008 0.000 0.284 129 R C -1.448 174.930 176.300 0.130 0.000 0.998 129 R CA -0.579 55.597 56.100 0.126 0.000 0.895 129 R CB 1.444 31.825 30.300 0.135 0.000 1.195 129 R HN 0.655 nan 8.270 nan 0.000 0.450 130 I N 3.254 123.907 120.570 0.139 0.000 2.410 130 I HA 0.380 4.545 4.170 -0.008 0.000 0.286 130 I C -1.456 174.767 176.117 0.177 0.000 1.009 130 I CA -0.173 61.226 61.300 0.165 0.000 1.111 130 I CB 2.028 40.142 38.000 0.190 0.000 1.262 130 I HN 0.694 nan 8.210 nan 0.000 0.443 131 T N 4.783 119.439 114.554 0.171 0.000 2.903 131 T HA 0.614 4.959 4.350 -0.008 0.000 0.299 131 T C 0.060 174.871 174.700 0.185 0.000 1.093 131 T CA 0.315 62.525 62.100 0.183 0.000 1.002 131 T CB 1.537 70.510 68.868 0.175 0.000 1.127 131 T HN 1.312 nan 8.240 nan 0.000 0.488 132 A N 1.489 124.418 122.820 0.182 0.000 2.745 132 A HA -0.123 4.192 4.320 -0.008 0.000 0.296 132 A C 0.496 178.230 177.584 0.251 0.000 1.500 132 A CA 0.828 52.970 52.037 0.175 0.000 0.766 132 A CB -2.692 16.474 19.000 0.277 0.000 1.030 132 A HN 0.909 nan 8.150 nan 0.000 0.489 133 C N -1.027 118.349 119.300 0.128 0.000 2.454 133 C HA 0.730 5.185 4.460 -0.008 0.000 0.336 133 C C 0.650 175.595 174.990 -0.074 0.000 1.189 133 C CA -0.545 58.520 59.018 0.079 0.000 1.877 133 C CB 1.775 29.580 27.740 0.109 0.000 2.348 133 C HN 0.660 nan 8.230 nan 0.000 0.508 134 V N 2.188 121.974 119.914 -0.213 0.000 2.448 134 V HA 0.521 4.636 4.120 -0.008 0.000 0.295 134 V C -1.071 174.727 176.094 -0.494 0.000 1.025 134 V CA -0.211 61.827 62.300 -0.437 0.000 0.859 134 V CB 1.197 32.482 31.823 -0.896 0.000 0.988 134 V HN 0.705 nan 8.190 nan 0.000 0.431 135 F N 2.921 122.698 119.950 -0.290 0.000 2.445 135 F HA 0.528 5.050 4.527 -0.008 0.000 0.348 135 F C -0.150 175.597 175.800 -0.090 0.000 1.125 135 F CA -0.855 57.023 58.000 -0.204 0.000 0.983 135 F CB 1.594 40.428 39.000 -0.276 0.000 1.198 135 F HN 0.434 nan 8.300 nan 0.000 0.436 136 D N 2.535 123.022 120.400 0.145 0.000 2.469 136 D HA 0.169 4.804 4.640 -0.008 0.000 0.251 136 D C -0.245 176.217 176.300 0.270 0.000 1.173 136 D CA -0.296 53.827 54.000 0.205 0.000 0.882 136 D CB 1.140 42.049 40.800 0.182 0.000 1.129 136 D HN 0.721 nan 8.370 nan 0.000 0.549 137 C N 5.791 125.266 119.300 0.291 0.000 3.200 137 C HA -0.256 4.199 4.460 -0.008 0.000 0.263 137 C C 1.506 176.656 174.990 0.267 0.000 1.345 137 C CA 0.079 59.253 59.018 0.260 0.000 2.274 137 C CB -2.513 25.311 27.740 0.141 0.000 1.459 137 C HN 0.749 nan 8.230 nan 0.000 0.501 138 F N 2.507 122.552 119.950 0.158 0.000 2.011 138 F HA 0.067 4.589 4.527 -0.008 0.000 0.296 138 F C 1.452 177.319 175.800 0.111 0.000 1.144 138 F CA 2.984 61.039 58.000 0.091 0.000 1.185 138 F CB 0.096 39.066 39.000 -0.049 0.000 0.961 138 F HN 0.796 nan 8.300 nan 0.000 0.485 139 D N -2.829 117.639 120.400 0.112 0.000 3.309 139 D HA 0.125 4.760 4.640 -0.008 0.000 0.335 139 D C -0.186 176.179 176.300 0.108 0.000 1.393 139 D CA -0.388 53.597 54.000 -0.024 0.000 0.963 139 D CB 0.029 40.720 40.800 -0.181 0.000 1.431 139 D HN 0.148 nan 8.370 nan 0.000 0.583 140 E N -0.838 119.411 120.200 0.080 0.000 2.498 140 E HA 0.427 4.772 4.350 -0.008 0.000 0.203 140 E C -0.225 176.457 176.600 0.137 0.000 1.013 140 E CA -0.267 56.205 56.400 0.121 0.000 0.927 140 E CB 0.948 30.710 29.700 0.103 0.000 1.012 140 E HN 0.466 nan 8.360 nan 0.000 0.482 141 A N 1.847 124.732 122.820 0.109 0.000 2.362 141 A HA 0.189 4.504 4.320 -0.008 0.000 0.276 141 A C -0.083 177.595 177.584 0.156 0.000 1.153 141 A CA -0.585 51.519 52.037 0.112 0.000 0.813 141 A CB 0.209 19.173 19.000 -0.060 0.000 1.081 141 A HN 0.070 nan 8.150 nan 0.000 0.507 142 N N 1.923 120.753 118.700 0.217 0.000 2.475 142 N HA 0.377 5.112 4.740 -0.008 0.000 0.267 142 N C 0.010 175.659 175.510 0.230 0.000 1.169 142 N CA 0.916 54.100 53.050 0.223 0.000 0.947 142 N CB 0.865 39.490 38.487 0.231 0.000 1.061 142 N HN 0.947 nan 8.380 nan 0.000 0.466 143 S N -0.211 115.584 115.700 0.158 0.000 2.701 143 S HA 0.514 4.979 4.470 -0.008 0.000 0.267 143 S C -1.131 173.486 174.600 0.029 0.000 1.034 143 S CA -1.033 57.260 58.200 0.154 0.000 0.867 143 S CB 0.214 63.597 63.200 0.305 0.000 1.123 143 S HN 0.589 nan 8.310 nan 0.000 0.470 144 A N 0.354 123.172 122.820 -0.003 0.000 2.272 144 A HA 0.700 5.015 4.320 -0.008 0.000 0.275 144 A C 0.314 177.883 177.584 -0.025 0.000 1.096 144 A CA -0.381 51.585 52.037 -0.119 0.000 0.822 144 A CB -0.303 18.616 19.000 -0.135 0.000 1.088 144 A HN 0.974 nan 8.150 nan 0.000 0.495 145 Y N -0.453 119.679 120.300 -0.279 0.000 2.397 145 Y HA 0.290 4.835 4.550 -0.008 0.000 0.292 145 Y C 0.608 176.241 175.900 -0.445 0.000 1.115 145 Y CA 0.397 58.267 58.100 -0.384 0.000 1.208 145 Y CB -0.036 38.091 38.460 -0.556 0.000 1.046 145 Y HN 0.330 nan 8.280 nan 0.000 0.552 146 I N 0.159 120.570 120.570 -0.265 0.000 2.619 146 I HA 0.353 4.518 4.170 -0.008 0.000 0.292 146 I C -0.644 175.367 176.117 -0.177 0.000 1.100 146 I CA -0.648 60.522 61.300 -0.217 0.000 1.043 146 I CB 2.428 40.282 38.000 -0.243 0.000 1.239 146 I HN -0.145 nan 8.210 nan 0.000 0.420 147 T N 0.262 114.731 114.554 -0.141 0.000 2.883 147 T HA 0.632 4.977 4.350 -0.008 0.000 0.301 147 T C -0.513 174.063 174.700 -0.207 0.000 1.158 147 T CA -0.786 61.216 62.100 -0.164 0.000 1.007 147 T CB 1.965 70.753 68.868 -0.132 0.000 1.186 147 T HN 0.584 nan 8.240 nan 0.000 0.499 148 T N -0.038 114.381 114.554 -0.226 0.000 2.771 148 T HA 0.726 5.071 4.350 -0.008 0.000 0.281 148 T C -0.372 174.192 174.700 -0.228 0.000 0.982 148 T CA -0.675 61.276 62.100 -0.248 0.000 0.978 148 T CB 0.976 69.674 68.868 -0.284 0.000 0.930 148 T HN 0.676 nan 8.240 nan 0.000 0.447 149 S N 2.489 117.985 115.700 -0.340 0.000 2.542 149 S HA 0.639 5.104 4.470 -0.008 0.000 0.293 149 S C -0.519 174.020 174.600 -0.101 0.000 1.089 149 S CA -0.917 57.105 58.200 -0.297 0.000 0.961 149 S CB 1.004 63.859 63.200 -0.574 0.000 1.062 149 S HN 0.594 nan 8.310 nan 0.000 0.483 150 L N 2.748 123.997 121.223 0.042 0.000 2.397 150 L HA 0.341 4.676 4.340 -0.008 0.000 0.271 150 L C 1.300 178.318 176.870 0.247 0.000 1.148 150 L CA 0.075 54.992 54.840 0.127 0.000 0.825 150 L CB 0.194 42.312 42.059 0.099 0.000 1.117 150 L HN 0.854 nan 8.230 nan 0.000 0.456 151 T N -1.626 113.067 114.554 0.232 0.000 2.828 151 T HA 0.156 4.501 4.350 -0.008 0.000 0.290 151 T C 0.973 175.736 174.700 0.106 0.000 1.019 151 T CA -0.656 61.556 62.100 0.185 0.000 1.031 151 T CB 0.520 69.453 68.868 0.109 0.000 1.001 151 T HN 0.640 nan 8.240 nan 0.000 0.531 152 E N 0.795 121.027 120.200 0.054 0.000 2.267 152 E HA -0.165 4.180 4.350 -0.008 0.000 0.197 152 E C 1.433 178.054 176.600 0.035 0.000 0.998 152 E CA 1.325 57.748 56.400 0.038 0.000 0.830 152 E CB -0.080 29.625 29.700 0.009 0.000 0.751 152 E HN 0.804 nan 8.360 nan 0.000 0.491 153 D N -0.980 119.442 120.400 0.036 0.000 2.340 153 D HA 0.003 4.638 4.640 -0.008 0.000 0.220 153 D C 1.297 177.620 176.300 0.039 0.000 1.039 153 D CA 0.781 54.800 54.000 0.032 0.000 0.866 153 D CB 0.639 41.455 40.800 0.027 0.000 0.913 153 D HN 0.231 nan 8.370 nan 0.000 0.523 154 G N 0.896 109.727 108.800 0.052 0.000 2.195 154 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.224 154 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.224 154 G C 0.124 175.058 174.900 0.058 0.000 0.990 154 G CA -0.148 44.984 45.100 0.053 0.000 0.639 154 G HN 0.398 nan 8.290 nan 0.000 0.514 155 K N 0.693 121.132 120.400 0.064 0.000 2.448 155 K HA 0.422 4.737 4.320 -0.008 0.000 0.278 155 K C 0.050 176.691 176.600 0.070 0.000 1.009 155 K CA -0.039 56.287 56.287 0.065 0.000 0.995 155 K CB 1.876 34.418 32.500 0.071 0.000 0.917 155 K HN 0.072 nan 8.250 nan 0.000 0.481 156 V N 5.379 125.324 119.914 0.051 0.000 2.370 156 V HA 0.175 4.290 4.120 -0.008 0.000 0.283 156 V C -2.104 174.009 176.094 0.033 0.000 1.023 156 V CA -2.187 60.136 62.300 0.039 0.000 0.857 156 V CB 1.151 32.983 31.823 0.015 0.000 0.985 156 V HN 0.657 nan 8.190 nan 0.000 0.443 157 P HA 0.250 nan 4.420 nan 0.000 0.268 157 P C -0.635 176.711 177.300 0.077 0.000 1.205 157 P CA 0.053 63.194 63.100 0.070 0.000 0.771 157 P CB 0.455 32.197 31.700 0.070 0.000 0.858 158 Q N 0.514 120.287 119.800 -0.044 0.000 2.495 158 Q HA 0.329 4.664 4.340 -0.008 0.000 0.287 158 Q C -0.505 175.316 176.000 -0.297 0.000 1.078 158 Q CA -0.837 54.770 55.803 -0.326 0.000 0.793 158 Q CB 1.473 29.940 28.738 -0.451 0.000 1.459 158 Q HN 0.518 nan 8.270 nan 0.000 0.422 159 H N -1.819 117.151 119.070 -0.167 0.000 2.713 159 H HA -0.171 4.381 4.556 -0.008 0.000 0.311 159 H C -0.801 174.569 175.328 0.071 0.000 1.175 159 H CA 0.350 56.353 56.048 -0.075 0.000 1.143 159 H CB -2.040 27.529 29.762 -0.320 0.000 1.434 159 H HN 0.494 nan 8.280 nan 0.000 0.418 160 C N 0.413 119.960 119.300 0.412 0.000 2.349 160 C HA 0.723 5.178 4.460 -0.008 0.000 0.361 160 C C 1.173 176.267 174.990 0.173 0.000 1.189 160 C CA -0.714 58.422 59.018 0.197 0.000 2.155 160 C CB 2.288 30.007 27.740 -0.035 0.000 2.336 160 C HN 0.577 nan 8.230 nan 0.000 0.540 161 R N 1.073 121.643 120.500 0.118 0.000 2.621 161 R HA 0.728 5.063 4.340 -0.008 0.000 0.284 161 R C -1.955 174.412 176.300 0.113 0.000 0.998 161 R CA -0.426 55.751 56.100 0.127 0.000 0.895 161 R CB 0.967 31.360 30.300 0.155 0.000 1.195 161 R HN 0.804 nan 8.270 nan 0.000 0.450 162 I N 5.232 125.874 120.570 0.120 0.000 2.411 162 I HA 0.307 4.472 4.170 -0.008 0.000 0.284 162 I C -0.931 175.289 176.117 0.171 0.000 1.012 162 I CA -0.562 60.825 61.300 0.144 0.000 1.119 162 I CB 1.677 39.757 38.000 0.134 0.000 1.261 162 I HN 0.654 nan 8.210 nan 0.000 0.448 163 D N 3.993 124.507 120.400 0.189 0.000 2.661 163 D HA 0.267 4.902 4.640 -0.008 0.000 0.228 163 D C -0.285 176.149 176.300 0.224 0.000 1.183 163 D CA -0.744 53.375 54.000 0.198 0.000 0.844 163 D CB 1.217 42.199 40.800 0.303 0.000 1.555 163 D HN 0.612 nan 8.370 nan 0.000 0.453 164 H N -1.960 117.146 119.070 0.059 0.000 2.741 164 H HA -0.160 4.391 4.556 -0.008 0.000 0.305 164 H C -0.515 174.730 175.328 -0.138 0.000 1.169 164 H CA 0.729 56.749 56.048 -0.047 0.000 1.144 164 H CB -1.903 27.828 29.762 -0.052 0.000 1.397 164 H HN 0.435 nan 8.280 nan 0.000 0.409 165 C N -0.173 119.053 119.300 -0.124 0.000 2.391 165 C HA 0.683 5.138 4.460 -0.008 0.000 0.339 165 C C 0.862 175.473 174.990 -0.632 0.000 1.205 165 C CA -0.426 58.385 59.018 -0.346 0.000 1.937 165 C CB 1.870 29.375 27.740 -0.391 0.000 2.341 165 C HN 0.661 nan 8.230 nan 0.000 0.516 166 S N 1.117 116.444 115.700 -0.621 0.000 2.449 166 S HA 0.772 5.237 4.470 -0.008 0.000 0.310 166 S C -1.333 172.908 174.600 -0.598 0.000 1.096 166 S CA -0.393 57.553 58.200 -0.423 0.000 1.095 166 S CB 0.105 63.246 63.200 -0.099 0.000 1.007 166 S HN 0.466 nan 8.310 nan 0.000 0.474 167 F N 3.237 123.118 119.950 -0.116 0.000 2.434 167 F HA 0.422 4.944 4.527 -0.008 0.000 0.355 167 F C 0.666 176.463 175.800 -0.005 0.000 1.115 167 F CA -0.596 57.372 58.000 -0.054 0.000 1.010 167 F CB 1.747 40.577 39.000 -0.283 0.000 1.234 167 F HN 0.534 nan 8.300 nan 0.000 0.439 168 T N -1.778 112.918 114.554 0.237 0.000 2.906 168 T HA 0.448 4.793 4.350 -0.008 0.000 0.295 168 T C -0.521 174.273 174.700 0.157 0.000 1.061 168 T CA -0.967 61.229 62.100 0.159 0.000 1.000 168 T CB 1.872 70.822 68.868 0.137 0.000 1.103 168 T HN 0.389 nan 8.240 nan 0.000 0.486 169 D N -0.146 120.289 120.400 0.059 0.000 2.708 169 D HA -0.150 4.485 4.640 -0.008 0.000 0.236 169 D C -0.066 176.198 176.300 -0.059 0.000 1.146 169 D CA 1.035 55.011 54.000 -0.040 0.000 0.662 169 D CB -0.815 39.999 40.800 0.023 0.000 1.059 169 D HN 0.804 nan 8.370 nan 0.000 0.428 170 K N 1.065 121.425 120.400 -0.066 0.000 2.412 170 K HA 0.196 4.511 4.320 -0.008 0.000 0.284 170 K C 1.526 177.959 176.600 -0.278 0.000 1.046 170 K CA -0.155 56.076 56.287 -0.093 0.000 0.999 170 K CB 0.238 32.547 32.500 -0.319 0.000 0.941 170 K HN 0.393 nan 8.250 nan 0.000 0.474 171 I N 0.986 121.453 120.570 -0.171 0.000 3.927 171 I HA 0.148 4.313 4.170 -0.008 0.000 0.332 171 I C -0.198 175.985 176.117 0.109 0.000 1.485 171 I CA -0.711 60.470 61.300 -0.199 0.000 1.131 171 I CB 0.407 38.355 38.000 -0.087 0.000 1.092 171 I HN 0.358 nan 8.210 nan 0.000 0.410 172 T N -2.335 112.219 114.554 -0.001 0.000 2.942 172 T HA 0.598 4.943 4.350 -0.008 0.000 0.289 172 T C -0.251 174.403 174.700 -0.077 0.000 1.044 172 T CA -0.468 61.665 62.100 0.055 0.000 1.023 172 T CB 1.752 70.687 68.868 0.111 0.000 1.123 172 T HN 0.048 nan 8.240 nan 0.000 0.512 173 F N 1.255 121.216 119.950 0.018 0.000 2.435 173 F HA 0.501 5.024 4.527 -0.008 0.000 0.316 173 F C 1.276 177.026 175.800 -0.083 0.000 1.220 173 F CA 0.634 58.620 58.000 -0.024 0.000 1.241 173 F CB 0.034 39.028 39.000 -0.010 0.000 1.234 173 F HN 0.926 nan 8.300 nan 0.000 0.569 174 D N 0.002 120.445 120.400 0.070 0.000 10.697 174 D HA -0.176 4.458 4.640 -0.008 0.000 0.348 174 D C -0.783 175.429 176.300 -0.148 0.000 3.134 174 D CA -0.206 53.745 54.000 -0.082 0.000 2.641 174 D CB 0.103 40.846 40.800 -0.095 0.000 1.229 174 D HN 0.500 nan 8.370 nan 0.000 0.945 175 Q N -0.273 119.423 119.800 -0.172 0.000 2.584 175 Q HA 0.325 4.660 4.340 -0.008 0.000 0.235 175 Q C 1.303 177.140 176.000 -0.272 0.000 1.079 175 Q CA 0.051 55.736 55.803 -0.197 0.000 0.977 175 Q CB 0.481 29.113 28.738 -0.177 0.000 1.293 175 Q HN 0.325 nan 8.270 nan 0.000 0.553 176 V N 0.051 119.788 119.914 -0.294 0.000 2.407 176 V HA -0.007 4.108 4.120 -0.008 0.000 0.245 176 V C 0.606 176.431 176.094 -0.449 0.000 1.041 176 V CA 1.309 63.345 62.300 -0.440 0.000 1.040 176 V CB -0.081 31.537 31.823 -0.342 0.000 0.671 176 V HN 0.523 nan 8.190 nan 0.000 0.455 177 I N 0.557 120.936 120.570 -0.319 0.000 2.533 177 I HA 0.416 4.580 4.170 -0.008 0.000 0.290 177 I C -1.081 174.922 176.117 -0.190 0.000 1.056 177 I CA -0.399 60.740 61.300 -0.269 0.000 1.057 177 I CB 2.001 39.868 38.000 -0.222 0.000 1.240 177 I HN 0.104 nan 8.210 nan 0.000 0.423 178 N N 7.230 125.822 118.700 -0.180 0.000 2.354 178 N HA 0.531 5.266 4.740 -0.008 0.000 0.287 178 N C -1.131 174.278 175.510 -0.170 0.000 1.016 178 N CA -0.457 52.488 53.050 -0.174 0.000 0.871 178 N CB 2.759 41.144 38.487 -0.169 0.000 1.299 178 N HN 0.445 nan 8.380 nan 0.000 0.482 179 L N 2.641 123.770 121.223 -0.156 0.000 2.283 179 L HA 0.397 4.731 4.340 -0.008 0.000 0.281 179 L C -0.166 176.628 176.870 -0.127 0.000 1.033 179 L CA -0.664 54.107 54.840 -0.115 0.000 0.848 179 L CB 0.527 42.569 42.059 -0.029 0.000 1.226 179 L HN 0.239 nan 8.230 nan 0.000 0.429 180 N N 3.026 121.654 118.700 -0.120 0.000 2.456 180 N HA 0.237 4.972 4.740 -0.008 0.000 0.288 180 N C 0.115 175.603 175.510 -0.036 0.000 1.059 180 N CA -0.295 52.684 53.050 -0.118 0.000 0.946 180 N CB 1.775 40.207 38.487 -0.092 0.000 1.150 180 N HN 0.571 nan 8.380 nan 0.000 0.479 181 N N -1.110 117.577 118.700 -0.022 0.000 2.143 181 N HA -0.000 4.735 4.740 -0.008 0.000 0.229 181 N C -0.691 174.854 175.510 0.058 0.000 1.294 181 N CA -0.237 52.817 53.050 0.007 0.000 0.883 181 N CB 0.456 38.923 38.487 -0.032 0.000 1.148 181 N HN 0.502 nan 8.380 nan 0.000 0.511 182 T N -3.232 111.390 114.554 0.114 0.000 2.853 182 T HA 0.802 5.147 4.350 -0.008 0.000 0.311 182 T C -1.088 173.770 174.700 0.263 0.000 1.307 182 T CA -0.736 61.476 62.100 0.187 0.000 1.019 182 T CB 1.603 70.635 68.868 0.273 0.000 1.264 182 T HN 0.258 nan 8.240 nan 0.000 0.497 183 A N 1.506 124.446 122.820 0.200 0.000 2.304 183 A HA 0.741 5.056 4.320 -0.008 0.000 0.301 183 A C 0.474 178.139 177.584 0.134 0.000 1.132 183 A CA -0.869 51.275 52.037 0.178 0.000 0.819 183 A CB 0.562 19.618 19.000 0.093 0.000 1.094 183 A HN 0.969 nan 8.150 nan 0.000 0.492 184 R N 0.688 121.202 120.500 0.024 0.000 2.489 184 R HA 0.431 4.766 4.340 -0.008 0.000 0.287 184 R C -0.341 175.868 176.300 -0.153 0.000 1.053 184 R CA 0.748 56.670 56.100 -0.296 0.000 1.036 184 R CB 0.208 30.259 30.300 -0.416 0.000 0.966 184 R HN 0.940 nan 8.270 nan 0.000 0.432 185 A N 4.834 127.574 122.820 -0.133 0.000 2.589 185 A HA 0.255 4.570 4.320 -0.008 0.000 0.296 185 A C 0.716 178.205 177.584 -0.159 0.000 1.062 185 A CA -0.824 51.133 52.037 -0.135 0.000 0.686 185 A CB 0.866 19.785 19.000 -0.136 0.000 1.282 185 A HN 0.620 nan 8.150 nan 0.000 0.404 186 I N 0.059 120.547 120.570 -0.136 0.000 2.147 186 I HA -0.225 3.940 4.170 -0.008 0.000 0.245 186 I C 1.295 177.294 176.117 -0.196 0.000 1.059 186 I CA 2.501 63.728 61.300 -0.122 0.000 1.320 186 I CB -1.278 36.665 38.000 -0.096 0.000 1.021 186 I HN 0.989 nan 8.210 nan 0.000 0.415 187 K N -0.424 119.807 120.400 -0.282 0.000 3.510 187 K HA -0.265 4.050 4.320 -0.008 0.000 0.873 187 K C -0.162 176.240 176.600 -0.330 0.000 2.131 187 K CA 1.025 57.034 56.287 -0.463 0.000 1.393 187 K CB -1.057 30.818 32.500 -1.042 0.000 2.631 187 K HN 0.616 nan 8.250 nan 0.000 0.210 188 D N -3.405 116.753 120.400 -0.403 0.000 2.786 188 D HA -0.042 4.593 4.640 -0.008 0.000 0.243 188 D C -0.085 176.121 176.300 -0.156 0.000 1.084 188 D CA 1.359 55.214 54.000 -0.241 0.000 0.731 188 D CB -1.628 39.082 40.800 -0.150 0.000 1.079 188 D HN 0.911 nan 8.370 nan 0.000 0.435 189 G N 0.043 108.745 108.800 -0.164 0.000 2.335 189 G HA2 0.469 4.424 3.960 -0.008 0.000 0.314 189 G HA3 0.469 4.424 3.960 -0.008 0.000 0.314 189 G C 1.259 176.107 174.900 -0.086 0.000 1.129 189 G CA -0.253 44.785 45.100 -0.104 0.000 0.912 189 G HN 0.745 nan 8.290 nan 0.000 0.443 190 S N 1.384 117.051 115.700 -0.055 0.000 2.462 190 S HA -0.255 4.210 4.470 -0.008 0.000 0.255 190 S C 1.468 176.049 174.600 -0.030 0.000 1.058 190 S CA 1.204 59.383 58.200 -0.035 0.000 1.019 190 S CB -1.525 61.663 63.200 -0.019 0.000 0.801 190 S HN 1.519 nan 8.310 nan 0.000 0.491 191 V N -0.545 119.346 119.914 -0.039 0.000 3.061 191 V HA 0.644 4.759 4.120 -0.008 0.000 0.306 191 V C 0.703 176.785 176.094 -0.020 0.000 1.118 191 V CA -0.149 62.134 62.300 -0.027 0.000 1.231 191 V CB 0.164 31.967 31.823 -0.033 0.000 0.956 191 V HN 0.583 nan 8.190 nan 0.000 0.499 192 G N 1.373 110.174 108.800 0.002 0.000 2.690 192 G HA2 0.671 4.626 3.960 -0.008 0.000 0.291 192 G HA3 0.671 4.626 3.960 -0.008 0.000 0.291 192 G C -0.283 174.634 174.900 0.029 0.000 1.403 192 G CA -0.492 44.623 45.100 0.025 0.000 0.864 192 G HN 1.253 nan 8.290 nan 0.000 0.480 193 G N 0.498 109.326 108.800 0.047 0.000 2.503 193 G HA2 0.599 4.554 3.960 -0.008 0.000 0.257 193 G HA3 0.599 4.554 3.960 -0.008 0.000 0.257 193 G C -2.121 172.774 174.900 -0.010 0.000 1.214 193 G CA -0.923 44.194 45.100 0.029 0.000 0.839 193 G HN 0.511 nan 8.290 nan 0.000 0.559 194 P HA 0.173 nan 4.420 nan 0.000 0.274 194 P C 0.629 177.851 177.300 -0.130 0.000 1.231 194 P CA -0.049 63.021 63.100 -0.050 0.000 0.790 194 P CB 0.968 32.654 31.700 -0.022 0.000 0.951 195 G N 1.699 110.384 108.800 -0.193 0.000 2.414 195 G HA2 0.133 4.088 3.960 -0.008 0.000 0.236 195 G HA3 0.133 4.088 3.960 -0.008 0.000 0.236 195 G C 0.840 175.402 174.900 -0.564 0.000 1.293 195 G CA -0.298 44.528 45.100 -0.457 0.000 0.869 195 G HN 0.459 nan 8.290 nan 0.000 0.556 196 M N 0.782 119.963 119.600 -0.698 0.000 2.657 196 M HA 0.172 4.647 4.480 -0.008 0.000 0.262 196 M C 0.152 175.933 176.300 -0.865 0.000 1.213 196 M CA 0.204 55.059 55.300 -0.742 0.000 1.182 196 M CB 0.255 32.449 32.600 -0.676 0.000 1.303 196 M HN 0.669 nan 8.290 nan 0.000 0.501 197 Y N -0.238 119.750 120.300 -0.521 0.000 3.589 197 Y HA -0.265 4.280 4.550 -0.008 0.000 0.218 197 Y C 0.176 175.902 175.900 -0.290 0.000 1.234 197 Y CA -0.115 57.763 58.100 -0.370 0.000 1.576 197 Y CB -2.991 35.232 38.460 -0.396 0.000 1.487 197 Y HN 0.365 nan 8.280 nan 0.000 0.616 198 H N 0.620 119.664 119.070 -0.043 0.000 2.509 198 H HA 0.715 5.266 4.556 -0.009 0.000 0.359 198 H C 0.348 175.685 175.328 0.015 0.000 1.253 198 H CA -0.684 55.358 56.048 -0.010 0.000 1.373 198 H CB 1.258 30.994 29.762 -0.044 0.000 1.555 198 H HN 0.326 nan 8.280 nan 0.000 0.586 199 R N 0.551 121.166 120.500 0.192 0.000 2.574 199 R HA 0.453 4.788 4.340 -0.008 0.000 0.288 199 R C -2.042 174.330 176.300 0.120 0.000 1.004 199 R CA -0.615 55.561 56.100 0.127 0.000 0.895 199 R CB 1.434 31.813 30.300 0.132 0.000 1.191 199 R HN 0.329 nan 8.270 nan 0.000 0.444 200 V N 5.546 125.522 119.914 0.104 0.000 2.409 200 V HA 0.361 4.476 4.120 -0.008 0.000 0.290 200 V C -0.760 175.401 176.094 0.112 0.000 1.017 200 V CA -0.581 61.797 62.300 0.130 0.000 0.841 200 V CB 1.419 33.333 31.823 0.153 0.000 1.003 200 V HN 0.890 nan 8.190 nan 0.000 0.426 201 D N 2.795 123.254 120.400 0.099 0.000 2.596 201 D HA 0.298 4.933 4.640 -0.008 0.000 0.234 201 D C -0.003 176.259 176.300 -0.064 0.000 1.181 201 D CA -0.670 53.327 54.000 -0.005 0.000 0.856 201 D CB 1.316 42.141 40.800 0.043 0.000 1.498 201 D HN 0.576 nan 8.370 nan 0.000 0.446 202 H N -1.599 117.365 119.070 -0.176 0.000 2.741 202 H HA -0.158 4.393 4.556 -0.008 0.000 0.305 202 H C -0.338 174.814 175.328 -0.294 0.000 1.169 202 H CA 0.622 56.454 56.048 -0.360 0.000 1.144 202 H CB -1.882 27.336 29.762 -0.908 0.000 1.397 202 H HN 0.406 nan 8.280 nan 0.000 0.409 203 C N 0.300 119.560 119.300 -0.067 0.000 2.399 203 C HA 0.599 5.054 4.460 -0.008 0.000 0.348 203 C C 0.688 175.636 174.990 -0.070 0.000 1.183 203 C CA -0.781 58.184 59.018 -0.087 0.000 2.023 203 C CB 1.269 29.008 27.740 -0.001 0.000 2.361 203 C HN 0.419 nan 8.230 nan 0.000 0.521 204 F N 2.073 121.816 119.950 -0.344 0.000 2.467 204 F HA 0.730 5.252 4.527 -0.008 0.000 0.336 204 F C -1.234 174.372 175.800 -0.323 0.000 1.123 204 F CA -1.139 56.750 58.000 -0.185 0.000 0.964 204 F CB 0.528 39.574 39.000 0.076 0.000 1.136 204 F HN 0.474 nan 8.300 nan 0.000 0.447 205 F N 3.856 123.346 119.950 -0.767 0.000 2.507 205 F HA 0.542 5.064 4.527 -0.008 0.000 0.328 205 F C -0.148 175.278 175.800 -0.623 0.000 1.136 205 F CA -0.826 56.877 58.000 -0.495 0.000 0.930 205 F CB 2.070 40.881 39.000 -0.315 0.000 1.166 205 F HN 0.369 nan 8.300 nan 0.000 0.436 206 S N 4.215 119.766 115.700 -0.249 0.000 2.614 206 S HA 0.513 4.978 4.470 -0.008 0.000 0.259 206 S C -1.626 172.996 174.600 0.037 0.000 1.118 206 S CA -0.561 57.579 58.200 -0.100 0.000 1.065 206 S CB 0.251 63.352 63.200 -0.166 0.000 1.121 206 S HN 0.660 nan 8.310 nan 0.000 0.458 207 N N 4.635 123.339 118.700 0.005 0.000 2.264 207 N HA 0.508 5.243 4.740 -0.008 0.000 0.288 207 N C -3.152 171.995 175.510 -0.605 0.000 1.094 207 N CA -1.222 51.687 53.050 -0.236 0.000 0.817 207 N CB 2.615 40.996 38.487 -0.176 0.000 1.604 207 N HN 0.367 nan 8.380 nan 0.000 0.473 208 P HA -0.028 nan 4.420 nan 0.000 0.269 208 P C -0.686 176.333 177.300 -0.468 0.000 1.215 208 P CA -0.056 62.305 63.100 -1.233 0.000 0.780 208 P CB 1.122 32.133 31.700 -1.148 0.000 0.898 209 Q N 1.981 121.651 119.800 -0.216 0.000 2.296 209 Q HA 0.124 4.459 4.340 -0.008 0.000 0.262 209 Q C -0.497 175.557 176.000 0.090 0.000 0.981 209 Q CA 0.050 55.825 55.803 -0.048 0.000 0.905 209 Q CB 0.334 29.038 28.738 -0.057 0.000 1.186 209 Q HN 0.283 nan 8.270 nan 0.000 0.399 210 K N 4.605 125.001 120.400 -0.008 0.000 2.123 210 K HA 0.529 4.844 4.320 -0.008 0.000 0.248 210 K C -2.359 174.189 176.600 -0.087 0.000 0.969 210 K CA -1.988 54.230 56.287 -0.115 0.000 0.882 210 K CB 1.233 33.538 32.500 -0.326 0.000 1.080 210 K HN 0.564 nan 8.250 nan 0.000 0.441 211 P HA 0.060 nan 4.420 nan 0.000 0.279 211 P C 0.343 177.684 177.300 0.069 0.000 1.239 211 P CA 0.239 63.348 63.100 0.015 0.000 0.789 211 P CB 0.932 32.653 31.700 0.035 0.000 0.933 212 G N 3.911 112.736 108.800 0.041 0.000 2.574 212 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.282 212 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.282 212 G C -0.048 174.878 174.900 0.042 0.000 1.257 212 G CA -0.308 44.819 45.100 0.045 0.000 0.956 212 G HN 0.690 nan 8.290 nan 0.000 0.560 213 N N 1.934 120.666 118.700 0.053 0.000 3.124 213 N HA 0.388 5.123 4.740 -0.008 0.000 0.284 213 N C 1.008 176.579 175.510 0.102 0.000 1.209 213 N CA 0.701 53.776 53.050 0.042 0.000 1.149 213 N CB 0.716 39.220 38.487 0.029 0.000 1.434 213 N HN 0.919 nan 8.380 nan 0.000 0.529 214 A N 0.246 123.133 122.820 0.110 0.000 2.307 214 A HA 0.438 4.753 4.320 -0.008 0.000 0.218 214 A C 1.062 178.689 177.584 0.073 0.000 1.228 214 A CA 0.175 52.338 52.037 0.211 0.000 0.857 214 A CB -0.170 18.840 19.000 0.016 0.000 0.897 214 A HN 0.510 nan 8.150 nan 0.000 0.495 215 G N -1.757 107.042 108.800 -0.002 0.000 3.322 215 G HA2 0.322 4.277 3.960 -0.008 0.000 0.686 215 G HA3 0.322 4.277 3.960 -0.008 0.000 0.686 215 G C 0.300 175.135 174.900 -0.108 0.000 1.015 215 G CA -0.246 44.815 45.100 -0.066 0.000 0.826 215 G HN 1.092 nan 8.290 nan 0.000 0.538 216 G N 0.803 109.534 108.800 -0.114 0.000 3.182 216 G HA2 0.755 4.709 3.960 -0.008 0.000 0.167 216 G HA3 0.755 4.709 3.960 -0.008 0.000 0.167 216 G C 1.439 176.261 174.900 -0.130 0.000 1.537 216 G CA 0.773 45.801 45.100 -0.119 0.000 1.046 216 G HN 1.658 nan 8.290 nan 0.000 0.580 217 G N -0.615 108.108 108.800 -0.128 0.000 2.473 217 G HA2 0.295 4.250 3.960 -0.008 0.000 0.212 217 G HA3 0.295 4.250 3.960 -0.008 0.000 0.212 217 G C 0.398 175.191 174.900 -0.178 0.000 1.211 217 G CA 0.319 45.334 45.100 -0.142 0.000 0.813 217 G HN 0.432 nan 8.290 nan 0.000 0.541 218 I N -0.545 119.923 120.570 -0.169 0.000 2.647 218 I HA 0.471 4.636 4.170 -0.008 0.000 0.295 218 I C -0.641 175.416 176.117 -0.101 0.000 1.078 218 I CA -0.874 60.352 61.300 -0.124 0.000 1.048 218 I CB 2.782 40.745 38.000 -0.063 0.000 1.239 218 I HN 0.044 nan 8.210 nan 0.000 0.421 219 R N 6.199 126.633 120.500 -0.109 0.000 2.621 219 R HA 0.750 5.085 4.340 -0.008 0.000 0.292 219 R C -1.861 174.367 176.300 -0.119 0.000 0.969 219 R CA -0.525 55.503 56.100 -0.120 0.000 0.887 219 R CB 1.761 31.962 30.300 -0.165 0.000 1.180 219 R HN 0.657 nan 8.270 nan 0.000 0.450 220 I N 4.811 125.329 120.570 -0.088 0.000 2.439 220 I HA 0.446 4.611 4.170 -0.008 0.000 0.283 220 I C 0.351 176.399 176.117 -0.116 0.000 1.023 220 I CA -0.318 60.934 61.300 -0.079 0.000 1.100 220 I CB 1.714 39.716 38.000 0.003 0.000 1.238 220 I HN 1.027 nan 8.210 nan 0.000 0.445 221 G N 4.358 113.044 108.800 -0.190 0.000 2.725 221 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.220 221 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.220 221 G C -0.559 174.166 174.900 -0.291 0.000 1.357 221 G CA 0.135 45.129 45.100 -0.178 0.000 0.866 221 G HN 0.600 nan 8.290 nan 0.000 0.548 222 Y N -1.651 118.524 120.300 -0.207 0.000 2.728 222 Y HA 0.367 4.913 4.550 -0.007 0.000 0.267 222 Y C 0.871 176.226 175.900 -0.908 0.000 1.169 222 Y CA -0.142 57.612 58.100 -0.578 0.000 1.168 222 Y CB 0.918 38.907 38.460 -0.786 0.000 1.370 222 Y HN 0.529 nan 8.280 nan 0.000 0.482 223 Y N -0.052 120.275 120.300 0.045 0.000 2.602 223 Y HA 0.291 4.838 4.550 -0.004 0.000 0.342 223 Y C 1.114 176.978 175.900 -0.060 0.000 1.029 223 Y CA -1.718 56.290 58.100 -0.154 0.000 1.080 223 Y CB 0.655 39.018 38.460 -0.162 0.000 1.284 223 Y HN -0.133 nan 8.280 nan 0.000 0.485 224 R N -0.104 120.441 120.500 0.074 0.000 2.200 224 R HA -0.144 4.191 4.340 -0.008 0.000 0.234 224 R C 0.130 176.484 176.300 0.090 0.000 1.127 224 R CA 1.954 58.120 56.100 0.111 0.000 0.989 224 R CB -0.243 30.132 30.300 0.125 0.000 0.869 224 R HN 0.541 nan 8.270 nan 0.000 0.459 225 N N 0.931 119.682 118.700 0.085 0.000 2.467 225 N HA -0.014 4.721 4.740 -0.008 0.000 0.184 225 N C -0.600 174.942 175.510 0.053 0.000 1.106 225 N CA 0.449 53.532 53.050 0.056 0.000 0.892 225 N CB 0.071 38.577 38.487 0.031 0.000 0.969 225 N HN 0.298 nan 8.380 nan 0.000 0.454 226 D N 1.066 121.512 120.400 0.076 0.000 2.345 226 D HA 0.146 4.781 4.640 -0.008 0.000 0.247 226 D C 0.505 176.806 176.300 0.001 0.000 1.108 226 D CA 0.062 54.092 54.000 0.048 0.000 0.894 226 D CB 1.539 42.381 40.800 0.070 0.000 1.203 226 D HN -0.078 nan 8.370 nan 0.000 0.430 227 I N 1.517 122.063 120.570 -0.039 0.000 2.336 227 I HA 0.255 4.420 4.170 -0.008 0.000 0.292 227 I C 1.368 177.390 176.117 -0.158 0.000 0.991 227 I CA -0.377 60.870 61.300 -0.090 0.000 1.227 227 I CB 1.098 39.038 38.000 -0.100 0.000 1.366 227 I HN 0.468 nan 8.210 nan 0.000 0.466 228 G N 4.591 113.283 108.800 -0.180 0.000 2.729 228 G HA2 0.030 3.985 3.960 -0.008 0.000 0.211 228 G HA3 0.030 3.985 3.960 -0.008 0.000 0.211 228 G C 0.642 175.322 174.900 -0.366 0.000 1.182 228 G CA -0.296 44.666 45.100 -0.230 0.000 0.851 228 G HN 0.615 nan 8.290 nan 0.000 0.607 229 R N -0.924 119.385 120.500 -0.317 0.000 3.416 229 R HA -0.160 4.175 4.340 -0.008 0.000 0.263 229 R C -0.682 175.439 176.300 -0.299 0.000 1.053 229 R CA 0.162 56.059 56.100 -0.339 0.000 0.705 229 R CB -2.667 27.322 30.300 -0.519 0.000 1.124 229 R HN 0.334 nan 8.270 nan 0.000 0.444 230 C N 0.325 119.484 119.300 -0.235 0.000 2.366 230 C HA 0.615 5.070 4.460 -0.008 0.000 0.345 230 C C 0.392 175.278 174.990 -0.173 0.000 1.209 230 C CA -0.924 57.996 59.018 -0.163 0.000 2.050 230 C CB 1.185 28.854 27.740 -0.117 0.000 2.359 230 C HN 0.409 nan 8.230 nan 0.000 0.527 231 L N 3.499 124.665 121.223 -0.095 0.000 2.296 231 L HA 0.726 5.061 4.340 -0.008 0.000 0.286 231 L C -0.745 176.075 176.870 -0.082 0.000 1.023 231 L CA 0.172 54.954 54.840 -0.097 0.000 0.812 231 L CB 1.240 43.296 42.059 -0.004 0.000 1.223 231 L HN 0.506 nan 8.230 nan 0.000 0.421 232 V N 5.720 125.539 119.914 -0.159 0.000 2.349 232 V HA 0.534 4.649 4.120 -0.008 0.000 0.284 232 V C -1.002 175.132 176.094 0.066 0.000 1.014 232 V CA -0.551 61.731 62.300 -0.030 0.000 0.826 232 V CB 1.205 33.008 31.823 -0.033 0.000 1.009 232 V HN 0.866 nan 8.190 nan 0.000 0.431 233 D N 2.019 122.460 120.400 0.068 0.000 2.661 233 D HA 0.343 4.978 4.640 -0.008 0.000 0.228 233 D C -0.068 176.170 176.300 -0.103 0.000 1.183 233 D CA -0.745 53.287 54.000 0.053 0.000 0.844 233 D CB 2.028 42.917 40.800 0.149 0.000 1.555 233 D HN 0.288 nan 8.370 nan 0.000 0.453 234 S N 0.498 116.099 115.700 -0.165 0.000 3.682 234 S HA -0.159 4.306 4.470 -0.008 0.000 0.354 234 S C -0.350 174.051 174.600 -0.331 0.000 1.034 234 S CA 0.239 58.241 58.200 -0.331 0.000 1.084 234 S CB -1.695 61.114 63.200 -0.652 0.000 0.903 234 S HN 0.629 nan 8.310 nan 0.000 0.470 235 N N 0.519 119.122 118.700 -0.161 0.000 2.430 235 N HA 0.640 5.375 4.740 -0.008 0.000 0.298 235 N C -0.662 174.732 175.510 -0.194 0.000 1.130 235 N CA -0.643 52.312 53.050 -0.158 0.000 0.894 235 N CB 1.478 39.899 38.487 -0.110 0.000 1.209 235 N HN 0.279 nan 8.380 nan 0.000 0.503 236 L N 2.096 123.205 121.223 -0.189 0.000 2.316 236 L HA 0.522 4.857 4.340 -0.008 0.000 0.280 236 L C -1.639 175.097 176.870 -0.223 0.000 1.006 236 L CA -0.412 54.383 54.840 -0.075 0.000 0.836 236 L CB 0.123 42.291 42.059 0.182 0.000 1.221 236 L HN 0.312 nan 8.230 nan 0.000 0.418 237 F N 6.163 126.024 119.950 -0.149 0.000 2.361 237 F HA 0.527 5.049 4.527 -0.008 0.000 0.364 237 F C 0.250 175.998 175.800 -0.087 0.000 1.117 237 F CA -0.353 57.567 58.000 -0.133 0.000 1.071 237 F CB 1.338 40.224 39.000 -0.190 0.000 1.188 237 F HN 0.407 nan 8.300 nan 0.000 0.464 238 M N 4.903 124.489 119.600 -0.025 0.000 2.046 238 M HA 0.416 4.891 4.480 -0.008 0.000 0.309 238 M C -0.150 176.172 176.300 0.037 0.000 0.935 238 M CA -0.290 55.033 55.300 0.039 0.000 0.915 238 M CB 0.539 33.232 32.600 0.156 0.000 1.474 238 M HN 0.740 nan 8.290 nan 0.000 0.415 239 R N 1.811 122.363 120.500 0.087 0.000 3.336 239 R HA -0.173 4.162 4.340 -0.008 0.000 0.260 239 R C -0.599 175.831 176.300 0.217 0.000 1.032 239 R CA 0.458 56.647 56.100 0.148 0.000 0.693 239 R CB -1.712 28.628 30.300 0.066 0.000 1.134 239 R HN 0.738 nan 8.270 nan 0.000 0.433 240 Q N 1.378 121.282 119.800 0.172 0.000 2.452 240 Q HA 0.081 4.416 4.340 -0.008 0.000 0.230 240 Q C -0.214 175.851 176.000 0.107 0.000 1.180 240 Q CA 0.342 56.238 55.803 0.155 0.000 0.914 240 Q CB 0.629 29.519 28.738 0.253 0.000 1.408 240 Q HN 0.126 nan 8.270 nan 0.000 0.520 241 D N 1.630 122.070 120.400 0.068 0.000 2.431 241 D HA 0.088 4.723 4.640 -0.008 0.000 0.213 241 D C 0.822 177.076 176.300 -0.077 0.000 1.130 241 D CA 0.112 54.114 54.000 0.003 0.000 0.834 241 D CB 0.514 41.326 40.800 0.021 0.000 0.985 241 D HN 0.446 nan 8.370 nan 0.000 0.504 242 S N 0.983 116.622 115.700 -0.101 0.000 2.390 242 S HA -0.231 4.234 4.470 -0.008 0.000 0.234 242 S C 1.024 175.561 174.600 -0.105 0.000 1.063 242 S CA 1.791 59.913 58.200 -0.131 0.000 1.108 242 S CB -0.055 63.061 63.200 -0.140 0.000 0.975 242 S HN 0.679 nan 8.310 nan 0.000 0.442 243 E N -2.424 117.725 120.200 -0.084 0.000 2.394 243 E HA 0.742 5.087 4.350 -0.008 0.000 0.266 243 E C 0.520 177.079 176.600 -0.068 0.000 1.065 243 E CA -0.196 56.161 56.400 -0.072 0.000 0.885 243 E CB 0.236 29.896 29.700 -0.067 0.000 1.659 243 E HN -0.073 nan 8.360 nan 0.000 0.462 244 A N -0.208 122.570 122.820 -0.071 0.000 1.978 244 A HA -0.119 4.196 4.320 -0.008 0.000 0.220 244 A C 0.503 178.031 177.584 -0.093 0.000 1.170 244 A CA 1.395 53.381 52.037 -0.084 0.000 0.636 244 A CB -0.746 18.192 19.000 -0.105 0.000 0.810 244 A HN 0.453 nan 8.150 nan 0.000 0.448 245 E N -0.547 119.594 120.200 -0.098 0.000 2.109 245 E HA 0.412 4.757 4.350 -0.008 0.000 0.278 245 E C 0.242 176.768 176.600 -0.124 0.000 0.954 245 E CA -0.376 55.957 56.400 -0.112 0.000 0.779 245 E CB 1.190 30.816 29.700 -0.123 0.000 1.093 245 E HN 0.429 nan 8.360 nan 0.000 0.401 246 I N 2.612 123.094 120.570 -0.147 0.000 2.202 246 I HA -0.101 4.064 4.170 -0.008 0.000 0.242 246 I C 0.855 176.826 176.117 -0.243 0.000 1.091 246 I CA 1.214 62.403 61.300 -0.185 0.000 1.368 246 I CB 0.160 38.017 38.000 -0.239 0.000 1.058 246 I HN 0.400 nan 8.210 nan 0.000 0.410 247 I N -0.288 120.129 120.570 -0.255 0.000 2.534 247 I HA 0.140 4.305 4.170 -0.008 0.000 0.288 247 I C -0.332 175.679 176.117 -0.178 0.000 1.077 247 I CA -0.267 60.901 61.300 -0.221 0.000 1.051 247 I CB 2.304 40.144 38.000 -0.267 0.000 1.234 247 I HN -0.188 nan 8.210 nan 0.000 0.425 248 T N 4.286 118.759 114.554 -0.134 0.000 3.042 248 T HA 0.189 4.534 4.350 -0.008 0.000 0.356 248 T C -0.210 174.440 174.700 -0.083 0.000 1.233 248 T CA -0.198 61.823 62.100 -0.132 0.000 1.038 248 T CB 0.282 69.057 68.868 -0.155 0.000 1.089 248 T HN 0.522 nan 8.240 nan 0.000 0.531 249 S N 4.424 120.106 115.700 -0.030 0.000 2.414 249 S HA 0.300 4.765 4.470 -0.008 0.000 0.290 249 S C 0.597 175.213 174.600 0.027 0.000 1.160 249 S CA -0.398 57.843 58.200 0.068 0.000 1.069 249 S CB -0.116 63.204 63.200 0.200 0.000 1.012 249 S HN 0.699 nan 8.310 nan 0.000 0.510 250 K N 3.280 123.682 120.400 0.003 0.000 3.109 250 K HA 0.229 4.544 4.320 -0.008 0.000 0.214 250 K C -0.599 176.023 176.600 0.036 0.000 1.196 250 K CA -0.307 56.000 56.287 0.033 0.000 1.115 250 K CB 0.351 32.864 32.500 0.021 0.000 1.103 250 K HN 0.642 nan 8.250 nan 0.000 0.467 251 S N -1.126 114.593 115.700 0.033 0.000 2.567 251 S HA 0.257 4.722 4.470 -0.008 0.000 0.270 251 S C -0.853 173.743 174.600 -0.006 0.000 1.152 251 S CA -1.213 56.993 58.200 0.010 0.000 0.835 251 S CB 1.346 64.526 63.200 -0.033 0.000 1.115 251 S HN 0.152 nan 8.310 nan 0.000 0.459 252 Q N 0.702 120.492 119.800 -0.017 0.000 2.417 252 Q HA 0.353 4.688 4.340 -0.008 0.000 0.241 252 Q C -0.412 175.525 176.000 -0.104 0.000 1.008 252 Q CA -0.192 55.591 55.803 -0.034 0.000 0.901 252 Q CB 0.199 28.934 28.738 -0.004 0.000 1.259 252 Q HN 0.804 nan 8.270 nan 0.000 0.489 253 E N 0.353 120.462 120.200 -0.151 0.000 2.360 253 E HA -0.263 4.082 4.350 -0.008 0.000 0.238 253 E C -0.769 175.700 176.600 -0.219 0.000 1.186 253 E CA 0.016 56.265 56.400 -0.253 0.000 0.719 253 E CB -1.102 28.450 29.700 -0.246 0.000 1.236 253 E HN 0.449 nan 8.360 nan 0.000 0.386 254 N N 0.181 118.772 118.700 -0.183 0.000 2.509 254 N HA 0.356 5.091 4.740 -0.008 0.000 0.287 254 N C -0.393 174.991 175.510 -0.210 0.000 1.121 254 N CA -0.256 52.674 53.050 -0.201 0.000 0.977 254 N CB 1.791 40.203 38.487 -0.124 0.000 1.167 254 N HN -0.109 nan 8.380 nan 0.000 0.476 255 V N 2.693 122.422 119.914 -0.308 0.000 2.444 255 V HA 0.319 4.434 4.120 -0.008 0.000 0.294 255 V C -1.162 174.745 176.094 -0.312 0.000 1.022 255 V CA -0.662 61.536 62.300 -0.170 0.000 0.850 255 V CB 0.617 32.391 31.823 -0.082 0.000 0.992 255 V HN 0.487 nan 8.190 nan 0.000 0.426 256 Y N 4.863 125.276 120.300 0.188 0.000 2.402 256 Y HA 0.569 5.114 4.550 -0.009 0.000 0.332 256 Y C -0.509 175.543 175.900 0.254 0.000 0.960 256 Y CA -0.582 57.648 58.100 0.217 0.000 1.228 256 Y CB 1.251 39.856 38.460 0.242 0.000 1.120 256 Y HN 0.673 nan 8.280 nan 0.000 0.491 257 Y N 1.097 121.487 120.300 0.151 0.000 2.406 257 Y HA 0.560 5.105 4.550 -0.009 0.000 0.340 257 Y C 0.649 176.600 175.900 0.086 0.000 0.975 257 Y CA -0.767 57.397 58.100 0.108 0.000 1.056 257 Y CB 1.948 40.446 38.460 0.063 0.000 1.210 257 Y HN 0.751 nan 8.280 nan 0.000 0.448 258 G N 3.909 112.323 108.800 -0.643 0.000 2.249 258 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.273 258 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.273 258 G C -0.692 174.100 174.900 -0.181 0.000 1.036 258 G CA 0.147 44.935 45.100 -0.521 0.000 0.824 258 G HN 0.647 nan 8.290 nan 0.000 0.504 259 N N 0.033 118.690 118.700 -0.072 0.000 2.487 259 N HA 0.508 5.243 4.740 -0.008 0.000 0.292 259 N C -0.278 175.134 175.510 -0.163 0.000 1.108 259 N CA 0.071 53.065 53.050 -0.095 0.000 0.956 259 N CB 1.351 39.824 38.487 -0.023 0.000 1.176 259 N HN 0.099 nan 8.380 nan 0.000 0.484 260 T N 1.945 116.349 114.554 -0.250 0.000 2.797 260 T HA 0.396 4.741 4.350 -0.008 0.000 0.279 260 T C -0.892 173.623 174.700 -0.308 0.000 0.991 260 T CA -0.312 61.687 62.100 -0.169 0.000 0.979 260 T CB 0.246 69.051 68.868 -0.105 0.000 0.943 260 T HN 0.239 nan 8.240 nan 0.000 0.444 261 Y N 2.940 123.212 120.300 -0.046 0.000 2.555 261 Y HA 0.528 5.073 4.550 -0.008 0.000 0.326 261 Y C -0.352 175.561 175.900 0.021 0.000 0.984 261 Y CA -1.157 56.952 58.100 0.015 0.000 1.298 261 Y CB 0.820 39.230 38.460 -0.083 0.000 1.094 261 Y HN 0.391 nan 8.280 nan 0.000 0.500 262 L N 4.825 126.117 121.223 0.116 0.000 2.272 262 L HA 0.495 4.830 4.340 -0.008 0.000 0.289 262 L C 0.009 176.831 176.870 -0.079 0.000 1.032 262 L CA -0.373 54.479 54.840 0.020 0.000 0.810 262 L CB 0.477 42.546 42.059 0.018 0.000 1.205 262 L HN 0.633 nan 8.230 nan 0.000 0.422 263 N N 2.689 121.186 118.700 -0.339 0.000 2.686 263 N HA -0.220 4.515 4.740 -0.008 0.000 0.261 263 N C -0.951 174.416 175.510 -0.239 0.000 1.001 263 N CA 0.914 53.409 53.050 -0.925 0.000 0.764 263 N CB -1.482 36.601 38.487 -0.674 0.000 0.898 263 N HN 0.517 nan 8.380 nan 0.000 0.544 264 C N 0.806 120.150 119.300 0.073 0.000 2.295 264 C HA 0.227 4.682 4.460 -0.008 0.000 0.331 264 C C 1.232 176.447 174.990 0.375 0.000 1.280 264 C CA -0.791 58.377 59.018 0.249 0.000 1.746 264 C CB 1.179 29.050 27.740 0.218 0.000 2.328 264 C HN 0.327 nan 8.230 nan 0.000 0.521 265 Q N 2.262 122.216 119.800 0.256 0.000 3.026 265 Q HA 0.464 4.799 4.340 -0.008 0.000 0.258 265 Q C 0.603 176.639 176.000 0.060 0.000 1.388 265 Q CA 0.038 55.920 55.803 0.133 0.000 1.000 265 Q CB 0.341 29.053 28.738 -0.043 0.000 1.634 265 Q HN 1.037 nan 8.270 nan 0.000 0.571 266 G N 0.254 109.102 108.800 0.079 0.000 2.321 266 G HA2 0.321 4.276 3.960 -0.008 0.000 0.296 266 G HA3 0.321 4.276 3.960 -0.008 0.000 0.296 266 G C -1.105 173.797 174.900 0.002 0.000 1.287 266 G CA -0.540 44.564 45.100 0.006 0.000 0.846 266 G HN 0.225 nan 8.290 nan 0.000 0.508 267 T N -2.072 112.445 114.554 -0.062 0.000 2.906 267 T HA 0.671 5.016 4.350 -0.008 0.000 0.295 267 T C -0.102 174.483 174.700 -0.192 0.000 1.061 267 T CA -0.748 61.293 62.100 -0.099 0.000 1.000 267 T CB 2.016 70.855 68.868 -0.047 0.000 1.103 267 T HN 0.829 nan 8.240 nan 0.000 0.486 268 M N 3.550 122.956 119.600 -0.325 0.000 2.105 268 M HA 0.363 4.838 4.480 -0.008 0.000 0.350 268 M C -1.327 174.764 176.300 -0.348 0.000 1.308 268 M CA -0.268 54.780 55.300 -0.421 0.000 1.108 268 M CB -0.157 32.068 32.600 -0.625 0.000 1.622 268 M HN 0.658 nan 8.290 nan 0.000 0.468 269 N N 5.659 124.224 118.700 -0.226 0.000 2.370 269 N HA 0.422 5.156 4.740 -0.008 0.000 0.303 269 N C -1.410 174.141 175.510 0.067 0.000 1.103 269 N CA -0.281 52.743 53.050 -0.043 0.000 0.848 269 N CB 1.243 39.851 38.487 0.201 0.000 1.235 269 N HN 0.601 nan 8.380 nan 0.000 0.496 270 F N 1.362 121.329 119.950 0.029 0.000 2.359 270 F HA 0.229 4.751 4.527 -0.008 0.000 0.355 270 F C 1.604 177.490 175.800 0.143 0.000 1.132 270 F CA -0.746 57.238 58.000 -0.028 0.000 1.246 270 F CB 0.927 39.779 39.000 -0.246 0.000 1.569 270 F HN 0.359 nan 8.300 nan 0.000 0.561 271 R N 0.784 121.322 120.500 0.063 0.000 2.057 271 R HA 0.009 4.344 4.340 -0.008 0.000 0.229 271 R C -0.009 175.917 176.300 -0.624 0.000 1.136 271 R CA 1.608 57.386 56.100 -0.537 0.000 0.952 271 R CB -0.008 29.852 30.300 -0.732 0.000 0.848 271 R HN 0.330 nan 8.270 nan 0.000 0.430 272 H N -1.860 117.151 119.070 -0.098 0.000 2.851 272 H HA 0.506 5.057 4.556 -0.007 0.000 0.372 272 H C -0.565 174.793 175.328 0.050 0.000 1.158 272 H CA -0.368 55.658 56.048 -0.037 0.000 1.159 272 H CB 1.819 31.528 29.762 -0.089 0.000 1.757 272 H HN 0.450 nan 8.280 nan 0.000 0.546 273 G N 2.844 111.783 108.800 0.231 0.000 3.209 273 G HA2 -0.136 3.819 3.960 -0.008 0.000 0.686 273 G HA3 -0.136 3.819 3.960 -0.008 0.000 0.686 273 G C -0.891 174.125 174.900 0.194 0.000 1.065 273 G CA -0.810 44.386 45.100 0.160 0.000 0.812 273 G HN 0.524 nan 8.290 nan 0.000 0.573 274 D N 0.528 121.003 120.400 0.126 0.000 2.411 274 D HA 0.430 5.065 4.640 -0.008 0.000 0.251 274 D C 1.097 177.448 176.300 0.084 0.000 1.201 274 D CA 0.602 54.627 54.000 0.042 0.000 0.996 274 D CB 0.301 41.059 40.800 -0.069 0.000 1.101 274 D HN 0.917 nan 8.370 nan 0.000 0.504 275 H N -0.393 118.572 119.070 -0.174 0.000 2.680 275 H HA -0.195 4.356 4.556 -0.009 0.000 0.328 275 H C -0.691 174.625 175.328 -0.021 0.000 1.139 275 H CA 0.022 56.021 56.048 -0.081 0.000 1.124 275 H CB -0.724 28.989 29.762 -0.081 0.000 1.584 275 H HN 0.273 nan 8.280 nan 0.000 0.410 276 Q N 0.715 120.589 119.800 0.123 0.000 2.297 276 Q HA 0.654 4.989 4.340 -0.008 0.000 0.268 276 Q C -0.426 175.412 176.000 -0.271 0.000 1.045 276 Q CA -0.967 54.592 55.803 -0.407 0.000 0.861 276 Q CB 3.034 31.017 28.738 -1.258 0.000 1.344 276 Q HN 0.142 nan 8.270 nan 0.000 0.452 277 V N 0.524 120.377 119.914 -0.101 0.000 2.588 277 V HA 0.724 4.839 4.120 -0.008 0.000 0.304 277 V C -1.005 175.375 176.094 0.477 0.000 1.042 277 V CA -0.741 61.678 62.300 0.198 0.000 0.877 277 V CB 1.636 33.512 31.823 0.089 0.000 0.996 277 V HN 0.820 nan 8.190 nan 0.000 0.425 278 A N 6.371 129.498 122.820 0.513 0.000 2.410 278 A HA 0.885 5.200 4.320 -0.008 0.000 0.289 278 A C -0.968 176.793 177.584 0.295 0.000 1.200 278 A CA -0.301 52.004 52.037 0.447 0.000 0.751 278 A CB 0.562 19.764 19.000 0.335 0.000 1.161 278 A HN 0.747 nan 8.150 nan 0.000 0.459 279 I N 1.939 122.686 120.570 0.295 0.000 2.498 279 I HA 0.351 4.515 4.170 -0.008 0.000 0.290 279 I C 0.436 176.671 176.117 0.196 0.000 1.032 279 I CA -0.760 60.696 61.300 0.259 0.000 1.073 279 I CB 1.850 40.038 38.000 0.312 0.000 1.251 279 I HN 0.778 nan 8.210 nan 0.000 0.426 280 N N 3.944 122.668 118.700 0.040 0.000 2.725 280 N HA -0.177 4.558 4.740 -0.008 0.000 0.251 280 N C -0.835 174.476 175.510 -0.332 0.000 1.031 280 N CA 0.453 53.403 53.050 -0.166 0.000 0.720 280 N CB -0.497 37.945 38.487 -0.075 0.000 0.930 280 N HN 0.653 nan 8.380 nan 0.000 0.543 281 N N 0.020 118.538 118.700 -0.303 0.000 2.492 281 N HA 0.368 5.103 4.740 -0.008 0.000 0.289 281 N C -0.474 174.663 175.510 -0.621 0.000 1.133 281 N CA 0.083 52.938 53.050 -0.324 0.000 0.961 281 N CB 0.468 38.818 38.487 -0.229 0.000 1.186 281 N HN 0.040 nan 8.380 nan 0.000 0.493 282 F N 1.280 120.990 119.950 -0.400 0.000 2.426 282 F HA 0.334 4.856 4.527 -0.008 0.000 0.348 282 F C -0.462 175.094 175.800 -0.405 0.000 1.124 282 F CA -0.663 57.161 58.000 -0.292 0.000 1.008 282 F CB 0.738 39.635 39.000 -0.171 0.000 1.139 282 F HN 0.306 nan 8.300 nan 0.000 0.452 283 Y N 4.691 124.988 120.300 -0.005 0.000 2.478 283 Y HA 0.514 5.059 4.550 -0.008 0.000 0.329 283 Y C -0.371 175.607 175.900 0.130 0.000 0.967 283 Y CA -0.850 57.248 58.100 -0.004 0.000 1.255 283 Y CB 0.624 38.914 38.460 -0.284 0.000 1.103 283 Y HN 0.248 nan 8.280 nan 0.000 0.497 284 I N 2.642 123.358 120.570 0.243 0.000 2.433 284 I HA 0.544 4.709 4.170 -0.008 0.000 0.292 284 I C 0.377 176.545 176.117 0.084 0.000 1.001 284 I CA -0.828 60.593 61.300 0.202 0.000 1.119 284 I CB 1.784 39.877 38.000 0.155 0.000 1.289 284 I HN 0.700 nan 8.210 nan 0.000 0.438 285 G N 4.416 113.283 108.800 0.111 0.000 2.644 285 G HA2 0.394 4.349 3.960 -0.008 0.000 0.300 285 G HA3 0.394 4.349 3.960 -0.008 0.000 0.300 285 G C -0.035 174.935 174.900 0.116 0.000 1.395 285 G CA -0.621 44.489 45.100 0.017 0.000 0.964 285 G HN 0.815 nan 8.290 nan 0.000 0.511 286 N N 1.059 119.789 118.700 0.050 0.000 2.235 286 N HA 0.162 4.897 4.740 -0.008 0.000 0.231 286 N C -0.649 174.941 175.510 0.134 0.000 1.177 286 N CA -0.509 52.607 53.050 0.109 0.000 0.874 286 N CB 0.767 39.297 38.487 0.072 0.000 1.097 286 N HN 0.479 nan 8.380 nan 0.000 0.518 287 D N -0.703 119.820 120.400 0.205 0.000 2.744 287 D HA 0.091 4.726 4.640 -0.008 0.000 0.304 287 D C -0.223 176.219 176.300 0.237 0.000 1.179 287 D CA -0.661 53.454 54.000 0.190 0.000 1.024 287 D CB 0.719 41.606 40.800 0.145 0.000 1.453 287 D HN -0.053 nan 8.370 nan 0.000 0.529 288 Q N -0.964 118.908 119.800 0.120 0.000 2.189 288 Q HA 0.276 4.611 4.340 -0.008 0.000 0.221 288 Q C 1.289 177.245 176.000 -0.073 0.000 0.848 288 Q CA -0.271 55.559 55.803 0.045 0.000 1.007 288 Q CB 0.851 29.606 28.738 0.028 0.000 1.116 288 Q HN 0.341 nan 8.270 nan 0.000 0.481 289 R N -0.069 120.374 120.500 -0.096 0.000 2.075 289 R HA 0.003 4.338 4.340 -0.008 0.000 0.232 289 R C -0.226 175.592 176.300 -0.803 0.000 1.126 289 R CA 1.222 57.051 56.100 -0.453 0.000 0.963 289 R CB 0.423 30.445 30.300 -0.462 0.000 0.858 289 R HN 0.056 nan 8.270 nan 0.000 0.435 290 F N -2.686 117.104 119.950 -0.267 0.000 2.726 290 F HA 0.443 4.965 4.527 -0.008 0.000 0.324 290 F C 0.361 175.679 175.800 -0.804 0.000 1.140 290 F CA -1.185 56.557 58.000 -0.430 0.000 0.964 290 F CB 0.860 39.667 39.000 -0.321 0.000 1.399 290 F HN -0.160 nan 8.300 nan 0.000 0.491 291 G N -0.064 108.570 108.800 -0.277 0.000 2.353 291 G HA2 0.489 4.444 3.960 -0.008 0.000 0.284 291 G HA3 0.489 4.444 3.960 -0.008 0.000 0.284 291 G C -1.746 172.967 174.900 -0.311 0.000 1.172 291 G CA -0.080 44.859 45.100 -0.269 0.000 0.854 291 G HN 0.472 nan 8.290 nan 0.000 0.485 292 Y N 0.234 120.614 120.300 0.134 0.000 2.621 292 Y HA 0.733 5.278 4.550 -0.009 0.000 0.334 292 Y C 0.820 176.801 175.900 0.134 0.000 1.074 292 Y CA -0.722 57.461 58.100 0.138 0.000 1.149 292 Y CB 2.642 41.198 38.460 0.159 0.000 1.302 292 Y HN 0.778 nan 8.280 nan 0.000 0.501 293 G N -0.974 108.021 108.800 0.324 0.000 2.694 293 G HA2 0.611 4.566 3.960 -0.008 0.000 0.290 293 G HA3 0.611 4.566 3.960 -0.008 0.000 0.290 293 G C -0.797 174.221 174.900 0.197 0.000 1.386 293 G CA -0.507 44.730 45.100 0.229 0.000 0.872 293 G HN 1.135 nan 8.290 nan 0.000 0.475 294 G N -1.019 107.794 108.800 0.021 0.000 2.539 294 G HA2 0.404 4.359 3.960 -0.008 0.000 0.686 294 G HA3 0.404 4.359 3.960 -0.008 0.000 0.686 294 G C -0.915 173.796 174.900 -0.315 0.000 1.258 294 G CA -0.512 44.575 45.100 -0.021 0.000 0.846 294 G HN 0.833 nan 8.290 nan 0.000 0.647 295 M N 0.508 120.003 119.600 -0.176 0.000 2.324 295 M HA 0.543 5.018 4.480 -0.008 0.000 0.288 295 M C -1.425 174.821 176.300 -0.089 0.000 1.097 295 M CA -0.455 54.679 55.300 -0.277 0.000 0.928 295 M CB 2.735 35.085 32.600 -0.415 0.000 1.648 295 M HN 0.511 nan 8.290 nan 0.000 0.460 296 F N 3.147 122.957 119.950 -0.234 0.000 2.449 296 F HA 0.679 5.200 4.527 -0.009 0.000 0.342 296 F C -1.010 174.609 175.800 -0.301 0.000 1.127 296 F CA -0.652 57.166 58.000 -0.305 0.000 0.975 296 F CB 1.131 39.872 39.000 -0.430 0.000 1.146 296 F HN 0.216 nan 8.300 nan 0.000 0.444 297 V N 6.005 125.729 119.914 -0.317 0.000 2.417 297 V HA 0.308 4.423 4.120 -0.008 0.000 0.291 297 V C -0.686 175.433 176.094 0.042 0.000 1.024 297 V CA -0.788 61.477 62.300 -0.059 0.000 0.861 297 V CB 1.253 33.006 31.823 -0.117 0.000 0.985 297 V HN 0.697 nan 8.190 nan 0.000 0.436 298 W N 2.457 123.898 121.300 0.235 0.000 2.639 298 W HA 0.677 5.332 4.660 -0.008 0.000 0.347 298 W C 0.689 177.445 176.519 0.395 0.000 1.067 298 W CA 0.204 57.712 57.345 0.271 0.000 1.218 298 W CB 2.132 31.715 29.460 0.206 0.000 1.393 298 W HN 1.001 nan 8.180 nan 0.000 0.557 299 G N 1.285 110.423 108.800 0.562 0.000 2.757 299 G HA2 -0.057 3.898 3.960 -0.008 0.000 0.638 299 G HA3 -0.057 3.898 3.960 -0.008 0.000 0.638 299 G C -0.562 174.409 174.900 0.118 0.000 1.344 299 G CA -0.277 45.070 45.100 0.411 0.000 0.855 299 G HN 0.901 nan 8.290 nan 0.000 0.537 300 S N -1.361 114.156 115.700 -0.306 0.000 2.745 300 S HA 0.833 5.298 4.470 -0.008 0.000 0.306 300 S C 0.710 174.821 174.600 -0.816 0.000 1.137 300 S CA 0.293 58.088 58.200 -0.675 0.000 0.900 300 S CB 1.963 64.528 63.200 -1.060 0.000 1.176 300 S HN 1.827 nan 8.310 nan 0.000 0.520 301 R N -0.089 120.047 120.500 -0.606 0.000 3.875 301 R HA -0.136 4.199 4.340 -0.008 0.000 0.321 301 R C -0.525 175.645 176.300 -0.216 0.000 1.196 301 R CA 0.908 56.765 56.100 -0.405 0.000 0.868 301 R CB -2.516 27.544 30.300 -0.400 0.000 1.333 301 R HN 0.723 nan 8.270 nan 0.000 0.522 302 H N -0.284 118.793 119.070 0.011 0.000 2.546 302 H HA 0.384 4.935 4.556 -0.009 0.000 0.365 302 H C 0.424 175.833 175.328 0.134 0.000 1.220 302 H CA -0.192 55.922 56.048 0.109 0.000 1.386 302 H CB 0.994 30.899 29.762 0.238 0.000 1.510 302 H HN -0.151 nan 8.280 nan 0.000 0.591 303 V N 3.439 123.553 119.914 0.334 0.000 2.380 303 V HA 0.230 4.345 4.120 -0.008 0.000 0.286 303 V C 0.117 176.381 176.094 0.283 0.000 1.015 303 V CA -0.374 62.069 62.300 0.238 0.000 0.834 303 V CB 0.861 32.796 31.823 0.187 0.000 1.009 303 V HN 0.484 nan 8.190 nan 0.000 0.428 304 I N 4.724 125.433 120.570 0.231 0.000 2.405 304 I HA 0.795 4.960 4.170 -0.008 0.000 0.280 304 I C 0.186 176.397 176.117 0.157 0.000 1.027 304 I CA -0.223 61.200 61.300 0.205 0.000 1.161 304 I CB 1.428 39.520 38.000 0.154 0.000 1.300 304 I HN 0.668 nan 8.210 nan 0.000 0.463 305 A N 3.439 126.350 122.820 0.152 0.000 2.539 305 A HA 0.580 4.895 4.320 -0.008 0.000 0.296 305 A C 0.348 177.986 177.584 0.090 0.000 1.073 305 A CA -0.446 51.661 52.037 0.117 0.000 0.700 305 A CB 1.301 20.367 19.000 0.110 0.000 1.296 305 A HN 0.817 nan 8.150 nan 0.000 0.405 306 C N 0.812 120.149 119.300 0.061 0.000 4.259 306 C HA -0.128 4.327 4.460 -0.008 0.000 0.294 306 C C 0.568 175.510 174.990 -0.080 0.000 1.459 306 C CA 0.437 59.465 59.018 0.016 0.000 2.016 306 C CB -3.021 24.747 27.740 0.046 0.000 1.274 306 C HN 0.746 nan 8.230 nan 0.000 0.792 307 N N -0.159 118.497 118.700 -0.073 0.000 2.524 307 N HA 0.451 5.186 4.740 -0.008 0.000 0.283 307 N C -0.616 174.721 175.510 -0.289 0.000 1.142 307 N CA -0.078 52.845 53.050 -0.212 0.000 0.984 307 N CB 0.891 39.316 38.487 -0.105 0.000 1.155 307 N HN 0.536 nan 8.380 nan 0.000 0.467 308 Y N 1.764 121.700 120.300 -0.606 0.000 2.328 308 Y HA 0.423 4.968 4.550 -0.008 0.000 0.333 308 Y C -1.435 174.249 175.900 -0.361 0.000 0.958 308 Y CA -0.946 56.903 58.100 -0.418 0.000 1.167 308 Y CB 0.361 38.571 38.460 -0.418 0.000 1.151 308 Y HN 0.306 nan 8.280 nan 0.000 0.470 309 F N 4.552 124.205 119.950 -0.495 0.000 2.449 309 F HA 0.417 4.939 4.527 -0.009 0.000 0.342 309 F C -0.149 175.501 175.800 -0.251 0.000 1.127 309 F CA -0.863 57.005 58.000 -0.220 0.000 0.975 309 F CB 1.778 40.613 39.000 -0.275 0.000 1.146 309 F HN 0.482 nan 8.300 nan 0.000 0.444 310 E N 5.156 125.467 120.200 0.184 0.000 2.621 310 E HA 0.402 4.747 4.350 -0.008 0.000 0.263 310 E C -1.899 174.852 176.600 0.252 0.000 1.033 310 E CA -0.256 56.269 56.400 0.208 0.000 0.778 310 E CB 0.713 30.620 29.700 0.345 0.000 1.426 310 E HN 0.647 nan 8.360 nan 0.000 0.394 311 L N 3.515 124.869 121.223 0.218 0.000 2.294 311 L HA 0.295 4.630 4.340 -0.008 0.000 0.283 311 L C 1.458 178.399 176.870 0.119 0.000 1.015 311 L CA -0.451 54.511 54.840 0.204 0.000 0.831 311 L CB 1.609 43.786 42.059 0.196 0.000 1.217 311 L HN 0.514 nan 8.230 nan 0.000 0.420 312 S N 1.019 116.827 115.700 0.180 0.000 2.419 312 S HA 0.021 4.486 4.470 -0.008 0.000 0.233 312 S C 0.566 175.141 174.600 -0.041 0.000 1.016 312 S CA 0.606 58.881 58.200 0.125 0.000 0.974 312 S CB 0.009 63.345 63.200 0.226 0.000 0.786 312 S HN 0.630 nan 8.310 nan 0.000 0.492 313 E N 0.940 121.159 120.200 0.031 0.000 2.321 313 E HA 0.414 4.759 4.350 -0.008 0.000 0.278 313 E C -0.849 175.730 176.600 -0.034 0.000 0.902 313 E CA -0.365 55.996 56.400 -0.065 0.000 0.758 313 E CB 2.179 31.830 29.700 -0.083 0.000 1.213 313 E HN 0.419 nan 8.360 nan 0.000 0.426 314 T N -1.598 112.902 114.554 -0.090 0.000 2.938 314 T HA 0.677 5.022 4.350 -0.008 0.000 0.285 314 T C 0.702 175.407 174.700 0.008 0.000 1.028 314 T CA -0.803 61.281 62.100 -0.027 0.000 1.005 314 T CB 0.769 69.572 68.868 -0.108 0.000 1.157 314 T HN 0.333 nan 8.240 nan 0.000 0.550 315 I N 2.292 122.917 120.570 0.092 0.000 2.363 315 I HA 0.215 4.380 4.170 -0.008 0.000 0.292 315 I C 1.593 177.775 176.117 0.108 0.000 1.075 315 I CA -0.578 60.772 61.300 0.084 0.000 1.333 315 I CB 1.132 39.179 38.000 0.078 0.000 1.415 315 I HN 0.741 nan 8.210 nan 0.000 0.502 316 K N 5.011 125.458 120.400 0.078 0.000 2.032 316 K HA -0.201 4.114 4.320 -0.008 0.000 0.209 316 K C 2.023 178.682 176.600 0.098 0.000 1.048 316 K CA 2.363 58.710 56.287 0.100 0.000 0.927 316 K CB -0.314 32.233 32.500 0.079 0.000 0.712 316 K HN 0.658 nan 8.250 nan 0.000 0.441 317 S N -0.199 115.535 115.700 0.057 0.000 2.419 317 S HA -0.098 4.367 4.470 -0.008 0.000 0.235 317 S C 1.764 176.376 174.600 0.020 0.000 1.019 317 S CA 0.678 58.897 58.200 0.031 0.000 0.982 317 S CB -0.274 62.926 63.200 0.000 0.000 0.789 317 S HN 0.250 nan 8.310 nan 0.000 0.490 318 R N 0.702 121.215 120.500 0.021 0.000 2.290 318 R HA 0.299 4.634 4.340 -0.008 0.000 0.197 318 R C 1.600 178.021 176.300 0.202 0.000 0.913 318 R CA 0.761 56.844 56.100 -0.029 0.000 1.040 318 R CB -0.109 29.989 30.300 -0.337 0.000 0.992 318 R HN 0.654 nan 8.270 nan 0.000 0.500 319 G N 0.918 109.906 108.800 0.313 0.000 2.198 319 G HA2 -0.192 3.763 3.960 -0.008 0.000 0.156 319 G HA3 -0.192 3.763 3.960 -0.008 0.000 0.156 319 G C -0.275 174.910 174.900 0.475 0.000 1.012 319 G CA -0.337 45.018 45.100 0.425 0.000 0.692 319 G HN 0.179 nan 8.290 nan 0.000 0.492 320 N N -0.378 118.521 118.700 0.331 0.000 2.641 320 N HA -0.017 4.718 4.740 -0.008 0.000 0.267 320 N C 0.202 175.634 175.510 -0.131 0.000 1.087 320 N CA 1.633 54.711 53.050 0.047 0.000 0.731 320 N CB -1.180 37.240 38.487 -0.111 0.000 0.886 320 N HN 1.915 nan 8.380 nan 0.000 0.547 321 A N -0.702 121.987 122.820 -0.217 0.000 2.564 321 A HA 0.919 5.234 4.320 -0.008 0.000 0.288 321 A C 0.534 177.826 177.584 -0.487 0.000 1.164 321 A CA 0.145 51.868 52.037 -0.523 0.000 0.712 321 A CB 0.800 19.274 19.000 -0.877 0.000 1.303 321 A HN 0.320 nan 8.150 nan 0.000 0.418 322 A N -0.807 121.765 122.820 -0.413 0.000 1.909 322 A HA 0.522 4.837 4.320 -0.008 0.000 0.209 322 A C 0.406 177.750 177.584 -0.399 0.000 1.247 322 A CA 1.097 52.990 52.037 -0.241 0.000 0.660 322 A CB -0.298 18.597 19.000 -0.175 0.000 0.910 322 A HN 1.407 nan 8.150 nan 0.000 0.465 323 L N 0.405 121.291 121.223 -0.561 0.000 2.319 323 L HA 0.606 4.941 4.340 -0.008 0.000 0.281 323 L C -1.954 174.563 176.870 -0.588 0.000 1.005 323 L CA -0.868 53.676 54.840 -0.492 0.000 0.828 323 L CB 1.032 42.826 42.059 -0.442 0.000 1.227 323 L HN 0.290 nan 8.230 nan 0.000 0.415 324 Y N 5.597 125.566 120.300 -0.551 0.000 2.331 324 Y HA 0.537 5.082 4.550 -0.008 0.000 0.338 324 Y C -0.334 174.989 175.900 -0.961 0.000 0.976 324 Y CA -0.713 56.887 58.100 -0.834 0.000 1.137 324 Y CB 1.295 38.959 38.460 -1.326 0.000 1.172 324 Y HN 0.379 nan 8.280 nan 0.000 0.478 325 L N 3.874 124.728 121.223 -0.616 0.000 2.276 325 L HA 0.325 4.660 4.340 -0.008 0.000 0.286 325 L C -0.117 176.487 176.870 -0.444 0.000 1.024 325 L CA -0.714 53.841 54.840 -0.475 0.000 0.826 325 L CB 0.858 42.707 42.059 -0.351 0.000 1.211 325 L HN 0.629 nan 8.230 nan 0.000 0.422 326 N N 6.026 124.427 118.700 -0.498 0.000 2.440 326 N HA 0.086 4.821 4.740 -0.008 0.000 0.265 326 N C -2.345 173.096 175.510 -0.115 0.000 1.239 326 N CA -0.612 52.230 53.050 -0.348 0.000 0.909 326 N CB 0.722 38.905 38.487 -0.507 0.000 1.066 326 N HN 0.266 nan 8.380 nan 0.000 0.474 327 P HA 0.440 nan 4.420 nan 0.000 0.286 327 P C -0.171 177.159 177.300 0.050 0.000 1.261 327 P CA -0.250 62.800 63.100 -0.084 0.000 0.821 327 P CB 1.789 33.469 31.700 -0.035 0.000 1.013 328 G N 0.359 109.100 108.800 -0.098 0.000 2.351 328 G HA2 0.432 4.387 3.960 -0.008 0.000 0.279 328 G HA3 0.432 4.387 3.960 -0.008 0.000 0.279 328 G C -1.734 173.208 174.900 0.071 0.000 1.297 328 G CA -0.125 45.077 45.100 0.171 0.000 0.886 328 G HN 0.528 nan 8.290 nan 0.000 0.493 329 A N 0.032 122.981 122.820 0.215 0.000 2.309 329 A HA 0.691 5.006 4.320 -0.008 0.000 0.298 329 A C 0.559 178.221 177.584 0.129 0.000 1.165 329 A CA -0.102 52.021 52.037 0.144 0.000 0.821 329 A CB 0.703 19.822 19.000 0.200 0.000 1.102 329 A HN 1.179 nan 8.150 nan 0.000 0.500 330 M N 2.885 122.508 119.600 0.039 0.000 2.260 330 M HA 0.301 4.776 4.480 -0.008 0.000 0.348 330 M C 1.039 177.425 176.300 0.142 0.000 1.342 330 M CA 1.410 56.745 55.300 0.058 0.000 1.040 330 M CB 0.038 32.598 32.600 -0.065 0.000 1.810 330 M HN 1.871 nan 8.290 nan 0.000 0.453 331 A N 3.011 125.958 122.820 0.211 0.000 2.783 331 A HA -0.184 4.131 4.320 -0.008 0.000 0.292 331 A C 0.426 178.113 177.584 0.173 0.000 1.495 331 A CA 1.121 53.273 52.037 0.191 0.000 0.787 331 A CB -2.544 16.546 19.000 0.149 0.000 1.017 331 A HN 1.070 nan 8.150 nan 0.000 0.516 332 S N -1.762 114.066 115.700 0.213 0.000 2.677 332 S HA 0.628 5.093 4.470 -0.008 0.000 0.290 332 S C 0.912 175.642 174.600 0.217 0.000 1.124 332 S CA 0.322 58.653 58.200 0.219 0.000 1.017 332 S CB 0.943 64.316 63.200 0.288 0.000 1.215 332 S HN 0.793 nan 8.310 nan 0.000 0.524 333 E N 0.252 120.578 120.200 0.209 0.000 2.204 333 E HA -0.138 4.207 4.350 -0.008 0.000 0.195 333 E C 0.048 176.558 176.600 -0.150 0.000 0.990 333 E CA 1.372 57.813 56.400 0.068 0.000 0.821 333 E CB -0.134 29.612 29.700 0.077 0.000 0.750 333 E HN 0.666 nan 8.360 nan 0.000 0.477 334 H N -0.197 118.980 119.070 0.178 0.000 2.336 334 H HA 0.453 5.005 4.556 -0.008 0.000 0.230 334 H C -0.903 174.696 175.328 0.452 0.000 1.426 334 H CA -0.143 56.080 56.048 0.291 0.000 1.359 334 H CB 0.220 30.076 29.762 0.156 0.000 1.555 334 H HN 0.169 nan 8.280 nan 0.000 0.512 335 A N 2.344 125.475 122.820 0.519 0.000 2.566 335 A HA 0.031 4.345 4.320 -0.008 0.000 0.245 335 A C 0.656 178.502 177.584 0.437 0.000 1.056 335 A CA -0.284 52.017 52.037 0.439 0.000 0.757 335 A CB -0.077 19.160 19.000 0.395 0.000 0.979 335 A HN 0.582 nan 8.150 nan 0.000 0.508 336 L N 2.947 124.352 121.223 0.305 0.000 2.559 336 L HA 0.319 4.654 4.340 -0.008 0.000 0.282 336 L C 0.673 177.756 176.870 0.354 0.000 1.232 336 L CA 1.006 55.978 54.840 0.220 0.000 0.885 336 L CB 0.296 42.388 42.059 0.055 0.000 1.131 336 L HN 0.815 nan 8.230 nan 0.000 0.498 337 A N 6.542 129.514 122.820 0.253 0.000 2.260 337 A HA 0.639 4.954 4.320 -0.008 0.000 0.312 337 A C -0.763 176.992 177.584 0.285 0.000 1.321 337 A CA -0.357 51.830 52.037 0.249 0.000 0.928 337 A CB -0.529 18.528 19.000 0.095 0.000 1.158 337 A HN 0.798 nan 8.150 nan 0.000 0.542 338 F N -0.098 119.820 119.950 -0.053 0.000 2.745 338 F HA 0.650 5.172 4.527 -0.009 0.000 0.316 338 F C -0.369 175.314 175.800 -0.194 0.000 1.155 338 F CA -1.226 56.659 58.000 -0.192 0.000 0.937 338 F CB 0.480 39.249 39.000 -0.384 0.000 1.361 338 F HN 0.523 nan 8.300 nan 0.000 0.472 339 D N 1.562 121.719 120.400 -0.406 0.000 2.904 339 D HA -0.171 4.464 4.640 -0.008 0.000 0.231 339 D C -0.874 175.211 176.300 -0.358 0.000 1.185 339 D CA 1.780 55.519 54.000 -0.435 0.000 0.783 339 D CB -0.507 39.903 40.800 -0.649 0.000 0.961 339 D HN 0.948 nan 8.370 nan 0.000 0.409 340 M N -0.687 118.795 119.600 -0.196 0.000 2.683 340 M HA 0.618 5.093 4.480 -0.008 0.000 0.274 340 M C -1.645 174.626 176.300 -0.049 0.000 1.272 340 M CA -1.456 53.782 55.300 -0.104 0.000 0.833 340 M CB 1.507 34.101 32.600 -0.009 0.000 1.708 340 M HN 0.012 nan 8.290 nan 0.000 0.463 341 L N 2.336 123.564 121.223 0.007 0.000 2.287 341 L HA 0.641 4.976 4.340 -0.008 0.000 0.287 341 L C -1.581 175.318 176.870 0.047 0.000 1.022 341 L CA -0.360 54.489 54.840 0.015 0.000 0.814 341 L CB 1.084 43.161 42.059 0.031 0.000 1.217 341 L HN 0.707 nan 8.230 nan 0.000 0.420 342 I N 6.057 126.636 120.570 0.016 0.000 2.428 342 I HA 0.621 4.786 4.170 -0.008 0.000 0.279 342 I C -0.249 175.903 176.117 0.058 0.000 1.040 342 I CA -0.316 61.009 61.300 0.043 0.000 1.171 342 I CB 1.098 39.097 38.000 -0.001 0.000 1.312 342 I HN 0.767 nan 8.210 nan 0.000 0.470 343 A N 4.279 127.149 122.820 0.084 0.000 2.454 343 A HA 0.606 4.921 4.320 -0.008 0.000 0.302 343 A C 0.397 178.041 177.584 0.100 0.000 1.079 343 A CA -0.574 51.517 52.037 0.089 0.000 0.731 343 A CB 0.987 20.030 19.000 0.072 0.000 1.299 343 A HN 0.697 nan 8.150 nan 0.000 0.413 344 N N 0.702 119.473 118.700 0.118 0.000 2.678 344 N HA -0.150 4.585 4.740 -0.008 0.000 0.249 344 N C -0.309 175.257 175.510 0.093 0.000 1.119 344 N CA 1.238 54.368 53.050 0.134 0.000 0.718 344 N CB -1.202 37.346 38.487 0.102 0.000 1.060 344 N HN 0.752 nan 8.380 nan 0.000 0.552 345 N N 0.429 119.158 118.700 0.050 0.000 2.493 345 N HA 0.542 5.277 4.740 -0.008 0.000 0.275 345 N C 0.143 175.521 175.510 -0.220 0.000 1.186 345 N CA 0.026 53.032 53.050 -0.074 0.000 0.978 345 N CB 1.322 39.771 38.487 -0.062 0.000 1.184 345 N HN 0.256 nan 8.380 nan 0.000 0.487 346 A N 1.206 123.794 122.820 -0.387 0.000 2.343 346 A HA 0.647 4.962 4.320 -0.008 0.000 0.308 346 A C -1.420 175.768 177.584 -0.659 0.000 1.092 346 A CA -0.608 51.180 52.037 -0.416 0.000 0.751 346 A CB 0.238 19.100 19.000 -0.230 0.000 1.203 346 A HN 0.517 nan 8.150 nan 0.000 0.452 347 F N 3.808 123.564 119.950 -0.324 0.000 2.359 347 F HA 0.422 4.943 4.527 -0.009 0.000 0.369 347 F C -0.172 175.577 175.800 -0.085 0.000 1.084 347 F CA -0.772 57.118 58.000 -0.183 0.000 1.096 347 F CB 1.229 40.135 39.000 -0.157 0.000 1.335 347 F HN 0.281 nan 8.300 nan 0.000 0.457 348 I N 3.766 124.325 120.570 -0.019 0.000 2.330 348 I HA 0.203 4.368 4.170 -0.008 0.000 0.289 348 I C 0.385 176.636 176.117 0.222 0.000 1.001 348 I CA -0.722 60.663 61.300 0.142 0.000 1.193 348 I CB 0.815 38.854 38.000 0.065 0.000 1.345 348 I HN 0.542 nan 8.210 nan 0.000 0.461 349 N N 3.532 122.394 118.700 0.271 0.000 2.707 349 N HA -0.147 4.588 4.740 -0.008 0.000 0.253 349 N C -0.368 175.359 175.510 0.363 0.000 0.998 349 N CA 0.409 53.641 53.050 0.304 0.000 0.751 349 N CB -0.668 37.993 38.487 0.289 0.000 0.920 349 N HN 0.339 nan 8.380 nan 0.000 0.539 350 V N 1.309 121.373 119.914 0.250 0.000 2.508 350 V HA 0.046 4.161 4.120 -0.008 0.000 0.281 350 V C 1.130 177.172 176.094 -0.086 0.000 1.041 350 V CA -0.498 61.862 62.300 0.102 0.000 1.016 350 V CB 1.437 33.323 31.823 0.105 0.000 0.984 350 V HN 0.298 nan 8.190 nan 0.000 0.478 351 N N 4.230 122.670 118.700 -0.433 0.000 3.124 351 N HA 0.475 5.210 4.740 -0.008 0.000 0.284 351 N C -0.002 175.125 175.510 -0.639 0.000 1.209 351 N CA 0.847 53.403 53.050 -0.824 0.000 1.149 351 N CB 0.103 37.818 38.487 -1.287 0.000 1.434 351 N HN 0.970 nan 8.380 nan 0.000 0.529 352 G N 0.619 108.973 108.800 -0.743 0.000 2.324 352 G HA2 0.089 4.044 3.960 -0.008 0.000 0.293 352 G HA3 0.089 4.044 3.960 -0.008 0.000 0.293 352 G C -1.667 172.772 174.900 -0.769 0.000 1.297 352 G CA -1.006 43.247 45.100 -1.412 0.000 0.853 352 G HN 0.161 nan 8.290 nan 0.000 0.535 353 Y N 0.767 120.783 120.300 -0.474 0.000 2.411 353 Y HA 0.395 4.940 4.550 -0.008 0.000 0.333 353 Y C 1.845 177.578 175.900 -0.278 0.000 1.186 353 Y CA 0.621 58.566 58.100 -0.259 0.000 1.381 353 Y CB 1.268 39.602 38.460 -0.211 0.000 1.273 353 Y HN 0.759 nan 8.280 nan 0.000 0.546 354 A N 3.491 126.250 122.820 -0.101 0.000 1.873 354 A HA 0.045 4.360 4.320 -0.008 0.000 0.215 354 A C 0.534 177.843 177.584 -0.458 0.000 1.186 354 A CA 1.222 53.082 52.037 -0.295 0.000 0.616 354 A CB -0.284 18.476 19.000 -0.401 0.000 0.823 354 A HN 0.678 nan 8.150 nan 0.000 0.442 355 I N -1.036 119.391 120.570 -0.237 0.000 2.534 355 I HA 0.251 4.416 4.170 -0.008 0.000 0.288 355 I C -0.983 174.985 176.117 -0.248 0.000 1.077 355 I CA -0.615 60.492 61.300 -0.322 0.000 1.051 355 I CB 1.927 39.720 38.000 -0.345 0.000 1.234 355 I HN 0.222 nan 8.210 nan 0.000 0.425 356 H N 6.428 125.198 119.070 -0.501 0.000 2.541 356 H HA 0.343 4.894 4.556 -0.008 0.000 0.316 356 H C -0.403 174.690 175.328 -0.392 0.000 1.043 356 H CA -0.539 55.285 56.048 -0.375 0.000 1.232 356 H CB 1.096 30.637 29.762 -0.368 0.000 1.406 356 H HN 0.465 nan 8.280 nan 0.000 0.469 357 F N 2.969 122.997 119.950 0.130 0.000 2.797 357 F HA 0.052 4.574 4.527 -0.009 0.000 0.302 357 F C 1.023 176.899 175.800 0.126 0.000 1.130 357 F CA 0.130 58.184 58.000 0.090 0.000 1.387 357 F CB 0.285 39.333 39.000 0.079 0.000 1.107 357 F HN 0.549 nan 8.300 nan 0.000 0.577 358 N N -0.980 117.980 118.700 0.433 0.000 2.605 358 N HA 0.100 4.835 4.740 -0.008 0.000 0.265 358 N C -3.386 172.173 175.510 0.082 0.000 1.625 358 N CA -0.927 52.271 53.050 0.247 0.000 0.862 358 N CB 0.073 38.792 38.487 0.387 0.000 1.415 358 N HN -0.050 nan 8.380 nan 0.000 0.513 359 P HA 0.091 nan 4.420 nan 0.000 0.268 359 P C 0.964 178.231 177.300 -0.056 0.000 1.205 359 P CA 0.036 62.831 63.100 -0.507 0.000 0.771 359 P CB 1.104 32.534 31.700 -0.450 0.000 0.858 360 L N 0.120 121.347 121.223 0.007 0.000 3.839 360 L HA -0.271 4.064 4.340 -0.008 0.000 0.416 360 L C 1.482 178.394 176.870 0.070 0.000 1.195 360 L CA 0.871 55.737 54.840 0.044 0.000 0.946 360 L CB -1.755 40.316 42.059 0.020 0.000 1.891 360 L HN 0.495 nan 8.230 nan 0.000 0.963 361 D N 0.195 120.674 120.400 0.130 0.000 2.178 361 D HA -0.208 4.427 4.640 -0.008 0.000 0.201 361 D C 1.431 177.748 176.300 0.028 0.000 0.980 361 D CA 1.787 55.899 54.000 0.187 0.000 0.842 361 D CB 0.007 41.027 40.800 0.367 0.000 0.948 361 D HN 0.657 nan 8.370 nan 0.000 0.472 362 E N 0.376 120.597 120.200 0.035 0.000 2.077 362 E HA -0.115 4.230 4.350 -0.008 0.000 0.193 362 E C 2.453 179.022 176.600 -0.051 0.000 0.989 362 E CA 0.781 57.167 56.400 -0.023 0.000 0.800 362 E CB 0.015 29.724 29.700 0.015 0.000 0.746 362 E HN 0.331 nan 8.360 nan 0.000 0.452 363 R N 0.353 120.842 120.500 -0.019 0.000 2.075 363 R HA -0.008 4.327 4.340 -0.008 0.000 0.232 363 R C 2.373 178.673 176.300 -0.000 0.000 1.126 363 R CA 0.703 56.795 56.100 -0.013 0.000 0.963 363 R CB -0.102 30.180 30.300 -0.028 0.000 0.858 363 R HN 0.014 nan 8.270 nan 0.000 0.435 364 R N 1.339 121.836 120.500 -0.006 0.000 2.096 364 R HA -0.084 4.251 4.340 -0.008 0.000 0.235 364 R C 2.015 178.326 176.300 0.019 0.000 1.127 364 R CA 1.336 57.489 56.100 0.088 0.000 0.968 364 R CB -0.284 30.159 30.300 0.238 0.000 0.861 364 R HN 0.291 nan 8.270 nan 0.000 0.440 365 K N 0.604 120.775 120.400 -0.383 0.000 2.026 365 K HA -0.168 4.147 4.320 -0.008 0.000 0.208 365 K C 2.103 178.588 176.600 -0.190 0.000 1.048 365 K CA 1.340 57.246 56.287 -0.635 0.000 0.929 365 K CB -0.127 31.934 32.500 -0.731 0.000 0.713 365 K HN 0.248 nan 8.250 nan 0.000 0.439 366 E N 0.074 120.217 120.200 -0.095 0.000 2.077 366 E HA -0.234 4.111 4.350 -0.008 0.000 0.193 366 E C 1.947 178.570 176.600 0.040 0.000 0.989 366 E CA 1.073 57.461 56.400 -0.021 0.000 0.800 366 E CB -0.095 29.605 29.700 0.001 0.000 0.746 366 E HN 0.304 nan 8.360 nan 0.000 0.452 367 Y N 0.550 120.847 120.300 -0.004 0.000 2.128 367 Y HA -0.300 4.245 4.550 -0.008 0.000 0.284 367 Y C 2.276 178.224 175.900 0.080 0.000 1.154 367 Y CA 1.774 59.909 58.100 0.058 0.000 1.149 367 Y CB -0.493 38.030 38.460 0.103 0.000 0.976 367 Y HN 0.173 nan 8.280 nan 0.000 0.505 368 C N 0.100 119.476 119.300 0.126 0.000 2.446 368 C HA -0.075 4.380 4.460 -0.008 0.000 0.277 368 C C 3.049 178.028 174.990 -0.020 0.000 1.275 368 C CA 1.003 60.068 59.018 0.078 0.000 1.727 368 C CB -1.758 26.124 27.740 0.237 0.000 2.010 368 C HN 0.733 nan 8.230 nan 0.000 0.486 369 A N 0.668 123.475 122.820 -0.022 0.000 1.902 369 A HA 0.059 4.374 4.320 -0.008 0.000 0.217 369 A C 2.342 179.889 177.584 -0.061 0.000 1.181 369 A CA 2.017 54.035 52.037 -0.032 0.000 0.623 369 A CB -0.891 18.090 19.000 -0.032 0.000 0.818 369 A HN 0.578 nan 8.150 nan 0.000 0.443 370 A N -0.636 122.128 122.820 -0.094 0.000 2.067 370 A HA -0.077 4.237 4.320 -0.008 0.000 0.219 370 A C 1.584 179.078 177.584 -0.150 0.000 1.158 370 A CA 1.349 53.320 52.037 -0.109 0.000 0.661 370 A CB -0.323 18.614 19.000 -0.105 0.000 0.801 370 A HN 0.545 nan 8.150 nan 0.000 0.452 371 N N -0.759 117.815 118.700 -0.210 0.000 2.187 371 N HA 0.098 4.833 4.740 -0.008 0.000 0.212 371 N C -0.466 174.985 175.510 -0.098 0.000 1.152 371 N CA 0.011 52.944 53.050 -0.196 0.000 0.872 371 N CB 0.347 38.623 38.487 -0.351 0.000 1.025 371 N HN 0.403 nan 8.380 nan 0.000 0.514 372 R N 0.367 120.828 120.500 -0.066 0.000 3.525 372 R HA -0.146 4.189 4.340 -0.008 0.000 0.276 372 R C -0.551 175.746 176.300 -0.005 0.000 1.116 372 R CA 0.521 56.605 56.100 -0.027 0.000 0.745 372 R CB -2.099 28.186 30.300 -0.024 0.000 1.185 372 R HN 0.240 nan 8.270 nan 0.000 0.454 373 L N 0.182 121.409 121.223 0.008 0.000 2.358 373 L HA 0.394 4.729 4.340 -0.008 0.000 0.268 373 L C 0.688 177.606 176.870 0.080 0.000 1.032 373 L CA -0.823 54.048 54.840 0.052 0.000 0.805 373 L CB 1.219 43.332 42.059 0.090 0.000 1.253 373 L HN 0.018 nan 8.230 nan 0.000 0.452 374 K N 1.766 122.214 120.400 0.080 0.000 2.267 374 K HA 0.221 4.536 4.320 -0.008 0.000 0.282 374 K C -0.917 175.754 176.600 0.117 0.000 1.078 374 K CA -0.517 55.817 56.287 0.079 0.000 0.903 374 K CB 0.542 33.055 32.500 0.022 0.000 1.111 374 K HN 0.332 nan 8.250 nan 0.000 0.475 375 F N 4.368 124.322 119.950 0.008 0.000 2.467 375 F HA 0.153 4.675 4.527 -0.009 0.000 0.362 375 F C -0.319 175.452 175.800 -0.048 0.000 1.090 375 F CA 0.381 58.382 58.000 0.003 0.000 1.202 375 F CB 0.560 39.568 39.000 0.014 0.000 1.113 375 F HN 0.614 nan 8.300 nan 0.000 0.541 376 E N 2.276 122.012 120.200 -0.774 0.000 2.423 376 E HA 0.509 4.854 4.350 -0.008 0.000 0.269 376 E C -1.028 175.024 176.600 -0.913 0.000 0.948 376 E CA -1.113 54.869 56.400 -0.696 0.000 0.802 376 E CB 2.125 31.584 29.700 -0.402 0.000 1.339 376 E HN 0.564 nan 8.360 nan 0.000 0.445 377 T N -2.058 112.139 114.554 -0.594 0.000 2.916 377 T HA 0.472 4.817 4.350 -0.008 0.000 0.292 377 T C -2.821 171.820 174.700 -0.098 0.000 1.055 377 T CA -2.513 59.320 62.100 -0.445 0.000 1.009 377 T CB 1.418 69.962 68.868 -0.539 0.000 1.118 377 T HN 0.048 nan 8.240 nan 0.000 0.497 378 P HA 0.106 nan 4.420 nan 0.000 0.260 378 P C -0.345 177.102 177.300 0.244 0.000 1.172 378 P CA 0.546 63.744 63.100 0.164 0.000 0.760 378 P CB -0.007 31.795 31.700 0.171 0.000 0.773 379 H N 1.418 120.540 119.070 0.087 0.000 2.933 379 H HA 0.329 4.879 4.556 -0.009 0.000 0.310 379 H C -0.436 174.958 175.328 0.110 0.000 1.351 379 H CA -0.892 55.189 56.048 0.056 0.000 1.137 379 H CB 0.706 30.462 29.762 -0.010 0.000 1.853 379 H HN 0.337 nan 8.280 nan 0.000 0.539 380 Q N 0.223 120.005 119.800 -0.030 0.000 2.481 380 Q HA -0.150 4.185 4.340 -0.008 0.000 0.272 380 Q C -0.659 175.281 176.000 -0.101 0.000 1.157 380 Q CA 0.771 56.523 55.803 -0.085 0.000 0.935 380 Q CB -1.421 27.222 28.738 -0.157 0.000 1.338 380 Q HN 0.415 nan 8.270 nan 0.000 0.494 381 L N 0.808 121.987 121.223 -0.073 0.000 2.305 381 L HA 0.353 4.688 4.340 -0.008 0.000 0.281 381 L C 0.427 177.205 176.870 -0.154 0.000 1.085 381 L CA -0.429 54.350 54.840 -0.102 0.000 0.813 381 L CB 0.678 42.698 42.059 -0.065 0.000 1.157 381 L HN 0.049 nan 8.230 nan 0.000 0.436 382 M N 5.569 125.086 119.600 -0.139 0.000 2.080 382 M HA 0.337 4.812 4.480 -0.008 0.000 0.350 382 M C -0.880 175.320 176.300 -0.166 0.000 1.143 382 M CA -0.542 54.677 55.300 -0.134 0.000 1.064 382 M CB 0.689 33.246 32.600 -0.071 0.000 1.429 382 M HN 0.338 nan 8.290 nan 0.000 0.418 383 L N 4.584 125.628 121.223 -0.298 0.000 2.264 383 L HA 0.417 4.752 4.340 -0.008 0.000 0.287 383 L C 0.104 176.933 176.870 -0.069 0.000 1.039 383 L CA 0.121 54.790 54.840 -0.284 0.000 0.829 383 L CB 0.438 42.034 42.059 -0.772 0.000 1.211 383 L HN 0.471 nan 8.230 nan 0.000 0.427 384 K N 1.914 122.331 120.400 0.029 0.000 2.345 384 K HA 0.616 4.931 4.320 -0.008 0.000 0.255 384 K C 0.703 177.388 176.600 0.142 0.000 0.934 384 K CA -0.674 55.669 56.287 0.093 0.000 0.801 384 K CB 2.022 34.557 32.500 0.060 0.000 1.137 384 K HN 0.627 nan 8.250 nan 0.000 0.424 385 G N 2.354 111.267 108.800 0.189 0.000 2.321 385 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.287 385 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.287 385 G C -0.283 174.824 174.900 0.345 0.000 1.018 385 G CA -0.016 45.227 45.100 0.239 0.000 0.855 385 G HN 0.655 nan 8.290 nan 0.000 0.507 386 N N -0.620 118.251 118.700 0.285 0.000 2.524 386 N HA 0.499 5.234 4.740 -0.008 0.000 0.283 386 N C -0.268 175.170 175.510 -0.121 0.000 1.142 386 N CA -0.390 52.708 53.050 0.079 0.000 0.984 386 N CB 1.853 40.352 38.487 0.021 0.000 1.155 386 N HN 0.250 nan 8.380 nan 0.000 0.467 387 L N 2.449 123.386 121.223 -0.476 0.000 2.313 387 L HA 0.538 4.873 4.340 -0.008 0.000 0.283 387 L C -1.583 174.911 176.870 -0.625 0.000 1.013 387 L CA -0.362 54.099 54.840 -0.630 0.000 0.816 387 L CB 0.278 41.785 42.059 -0.920 0.000 1.236 387 L HN 0.311 nan 8.230 nan 0.000 0.419 388 F N 6.413 126.246 119.950 -0.195 0.000 2.460 388 F HA 0.546 5.067 4.527 -0.009 0.000 0.341 388 F C -0.590 175.013 175.800 -0.328 0.000 1.130 388 F CA -0.487 57.229 58.000 -0.473 0.000 0.962 388 F CB 1.449 39.715 39.000 -1.223 0.000 1.171 388 F HN 0.361 nan 8.300 nan 0.000 0.436 389 F N 4.426 124.381 119.950 0.008 0.000 2.588 389 F HA 0.703 5.225 4.527 -0.009 0.000 0.310 389 F C -1.368 174.651 175.800 0.365 0.000 1.082 389 F CA -0.817 57.312 58.000 0.216 0.000 0.929 389 F CB 1.743 40.791 39.000 0.080 0.000 1.254 389 F HN 0.331 nan 8.300 nan 0.000 0.455 390 K N 3.875 123.785 120.400 -0.817 0.000 2.561 390 K HA 0.276 4.591 4.320 -0.008 0.000 0.254 390 K C -1.752 174.351 176.600 -0.828 0.000 0.942 390 K CA -0.265 55.661 56.287 -0.600 0.000 0.818 390 K CB 1.637 34.027 32.500 -0.183 0.000 1.306 390 K HN 0.808 nan 8.250 nan 0.000 0.435 391 D N 2.216 122.271 120.400 -0.575 0.000 2.538 391 D HA 0.157 4.792 4.640 -0.008 0.000 0.241 391 D C -0.541 175.617 176.300 -0.238 0.000 1.297 391 D CA -0.111 53.690 54.000 -0.331 0.000 0.804 391 D CB 0.444 41.169 40.800 -0.125 0.000 1.122 391 D HN 0.321 nan 8.370 nan 0.000 0.519 392 K N 1.335 121.533 120.400 -0.338 0.000 2.095 392 K HA 0.355 4.670 4.320 -0.008 0.000 0.252 392 K C -2.056 174.240 176.600 -0.506 0.000 0.977 392 K CA -1.976 54.020 56.287 -0.485 0.000 0.900 392 K CB 1.551 33.550 32.500 -0.836 0.000 1.060 392 K HN -0.172 nan 8.250 nan 0.000 0.449 393 P HA -0.111 nan 4.420 nan 0.000 0.299 393 P C -0.876 176.360 177.300 -0.107 0.000 1.515 393 P CA 0.553 63.520 63.100 -0.222 0.000 0.770 393 P CB -0.317 31.298 31.700 -0.141 0.000 1.614 394 Y N -0.183 120.083 120.300 -0.057 0.000 2.314 394 Y HA 0.090 4.635 4.550 -0.008 0.000 0.334 394 Y C 2.101 177.946 175.900 -0.092 0.000 1.266 394 Y CA -1.184 56.897 58.100 -0.032 0.000 1.391 394 Y CB 1.100 39.564 38.460 0.005 0.000 1.306 394 Y HN -0.218 nan 8.280 nan 0.000 0.558 395 V N -1.644 118.299 119.914 0.047 0.000 3.621 395 V HA 0.153 4.268 4.120 -0.008 0.000 0.285 395 V C -0.530 175.388 176.094 -0.293 0.000 1.346 395 V CA -0.102 62.095 62.300 -0.172 0.000 1.104 395 V CB -1.092 30.570 31.823 -0.267 0.000 0.913 395 V HN 0.497 nan 8.190 nan 0.000 0.432 396 Y N 3.389 123.541 120.300 -0.247 0.000 2.316 396 Y HA 0.630 5.175 4.550 -0.008 0.000 0.331 396 Y C -1.775 173.895 175.900 -0.384 0.000 1.083 396 Y CA -2.953 54.905 58.100 -0.403 0.000 1.206 396 Y CB 0.559 38.630 38.460 -0.648 0.000 1.195 396 Y HN 0.122 nan 8.280 nan 0.000 0.497 397 P HA 0.055 nan 4.420 nan 0.000 0.274 397 P C 0.381 177.544 177.300 -0.229 0.000 1.256 397 P CA -0.056 62.900 63.100 -0.241 0.000 0.795 397 P CB 0.886 32.538 31.700 -0.079 0.000 1.038 398 F N -0.761 118.967 119.950 -0.369 0.000 2.171 398 F HA -0.065 4.457 4.527 -0.009 0.000 0.300 398 F C 1.087 176.351 175.800 -0.894 0.000 1.090 398 F CA 1.006 58.520 58.000 -0.810 0.000 1.293 398 F CB -0.218 37.916 39.000 -1.444 0.000 1.013 398 F HN 0.125 nan 8.300 nan 0.000 0.486 399 F N -0.798 119.266 119.950 0.190 0.000 2.603 399 F HA 0.467 4.989 4.527 -0.008 0.000 0.317 399 F C -0.309 175.459 175.800 -0.053 0.000 1.066 399 F CA -1.310 56.760 58.000 0.116 0.000 0.941 399 F CB 1.586 40.672 39.000 0.142 0.000 1.291 399 F HN -0.505 nan 8.300 nan 0.000 0.472 400 K N 1.592 121.951 120.400 -0.069 0.000 2.545 400 K HA 0.320 4.635 4.320 -0.008 0.000 0.252 400 K C -2.121 174.438 176.600 -0.067 0.000 0.948 400 K CA -0.431 55.595 56.287 -0.435 0.000 0.827 400 K CB 1.280 32.888 32.500 -1.487 0.000 1.128 400 K HN 0.664 nan 8.250 nan 0.000 0.429 401 D N 3.904 124.304 120.400 -0.000 0.000 2.330 401 D HA 0.136 4.771 4.640 -0.008 0.000 0.249 401 D C -0.321 176.045 176.300 0.111 0.000 1.306 401 D CA -0.288 53.786 54.000 0.124 0.000 0.956 401 D CB 1.311 42.096 40.800 -0.026 0.000 1.261 401 D HN 0.553 nan 8.370 nan 0.000 0.544 402 D N 1.485 121.970 120.400 0.141 0.000 2.348 402 D HA -0.105 4.530 4.640 -0.008 0.000 0.216 402 D C 0.339 176.524 176.300 -0.191 0.000 0.970 402 D CA 0.834 54.803 54.000 -0.053 0.000 0.889 402 D CB 0.328 41.045 40.800 -0.138 0.000 0.912 402 D HN 0.526 nan 8.370 nan 0.000 0.524 403 Y N -0.606 119.746 120.300 0.087 0.000 2.734 403 Y HA 0.201 4.746 4.550 -0.008 0.000 0.278 403 Y C 0.051 175.964 175.900 0.022 0.000 1.108 403 Y CA -1.265 56.870 58.100 0.057 0.000 1.211 403 Y CB -0.609 37.880 38.460 0.049 0.000 1.182 403 Y HN -0.232 nan 8.280 nan 0.000 0.547 404 F N 2.534 122.500 119.950 0.027 0.000 2.608 404 F HA 0.258 4.780 4.527 -0.008 0.000 0.380 404 F C -0.152 175.631 175.800 -0.030 0.000 1.083 404 F CA -0.082 57.888 58.000 -0.050 0.000 1.266 404 F CB 0.203 39.136 39.000 -0.111 0.000 1.076 404 F HN -0.008 nan 8.300 nan 0.000 0.574 405 I N 6.056 126.006 120.570 -1.033 0.000 2.499 405 I HA 0.353 4.518 4.170 -0.008 0.000 0.288 405 I C -0.289 175.207 176.117 -1.035 0.000 1.048 405 I CA -1.187 59.668 61.300 -0.741 0.000 1.062 405 I CB 1.682 39.477 38.000 -0.341 0.000 1.238 405 I HN 0.785 nan 8.210 nan 0.000 0.426 406 A N 4.069 126.500 122.820 -0.648 0.000 2.546 406 A HA 0.431 4.746 4.320 -0.008 0.000 0.243 406 A C 1.310 178.777 177.584 -0.195 0.000 1.063 406 A CA 0.929 52.778 52.037 -0.314 0.000 0.757 406 A CB -0.289 18.692 19.000 -0.032 0.000 0.991 406 A HN 1.377 nan 8.150 nan 0.000 0.503 407 G N 1.969 110.716 108.800 -0.089 0.000 2.189 407 G HA2 -0.387 3.568 3.960 -0.008 0.000 0.267 407 G HA3 -0.387 3.568 3.960 -0.008 0.000 0.267 407 G C 0.979 175.859 174.900 -0.034 0.000 0.975 407 G CA 1.158 46.244 45.100 -0.023 0.000 0.644 407 G HN 1.356 nan 8.290 nan 0.000 0.537 408 K N -0.627 119.712 120.400 -0.102 0.000 2.217 408 K HA 0.053 4.368 4.320 -0.008 0.000 0.202 408 K C 0.781 177.399 176.600 0.029 0.000 1.051 408 K CA 1.130 57.395 56.287 -0.038 0.000 0.952 408 K CB 0.042 32.490 32.500 -0.088 0.000 0.736 408 K HN 0.379 nan 8.250 nan 0.000 0.453 409 N N 0.190 118.910 118.700 0.033 0.000 2.453 409 N HA 0.139 4.874 4.740 -0.008 0.000 0.290 409 N C -1.577 173.978 175.510 0.075 0.000 1.250 409 N CA -0.659 52.407 53.050 0.028 0.000 0.815 409 N CB 2.023 40.514 38.487 0.007 0.000 1.381 409 N HN 0.059 nan 8.380 nan 0.000 0.510 410 S N 0.132 115.812 115.700 -0.034 0.000 2.552 410 S HA 0.594 5.059 4.470 -0.008 0.000 0.314 410 S C -1.774 172.797 174.600 -0.049 0.000 1.099 410 S CA -0.693 57.532 58.200 0.042 0.000 1.070 410 S CB 0.130 63.339 63.200 0.014 0.000 0.998 410 S HN 0.388 nan 8.310 nan 0.000 0.474 411 W N 2.799 124.113 121.300 0.023 0.000 2.475 411 W HA 0.572 5.227 4.660 -0.008 0.000 0.317 411 W C -0.254 176.297 176.519 0.052 0.000 1.046 411 W CA -0.425 56.941 57.345 0.035 0.000 1.215 411 W CB 1.893 31.355 29.460 0.004 0.000 1.335 411 W HN 0.458 nan 8.180 nan 0.000 0.471 412 T N 1.530 116.235 114.554 0.251 0.000 3.032 412 T HA 0.476 4.821 4.350 -0.008 0.000 0.312 412 T C 0.461 175.274 174.700 0.188 0.000 1.078 412 T CA -0.226 61.986 62.100 0.186 0.000 1.028 412 T CB 1.547 70.486 68.868 0.117 0.000 1.091 412 T HN 0.913 nan 8.240 nan 0.000 0.457 413 G N 3.213 112.121 108.800 0.180 0.000 2.203 413 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.263 413 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.263 413 G C 0.059 175.118 174.900 0.265 0.000 1.012 413 G CA -0.236 44.972 45.100 0.179 0.000 0.749 413 G HN 0.693 nan 8.290 nan 0.000 0.512 414 N N -1.027 117.870 118.700 0.328 0.000 2.458 414 N HA 0.615 5.350 4.740 -0.008 0.000 0.271 414 N C -0.245 175.489 175.510 0.375 0.000 1.210 414 N CA -0.123 53.183 53.050 0.427 0.000 0.978 414 N CB 2.018 40.861 38.487 0.594 0.000 1.206 414 N HN 0.082 nan 8.380 nan 0.000 0.536 415 V N 0.028 120.159 119.914 0.361 0.000 2.760 415 V HA 0.713 4.828 4.120 -0.008 0.000 0.309 415 V C -0.822 175.425 176.094 0.254 0.000 1.077 415 V CA -0.786 61.669 62.300 0.259 0.000 0.910 415 V CB 1.632 33.579 31.823 0.205 0.000 1.008 415 V HN 0.854 nan 8.190 nan 0.000 0.424 416 A N 5.862 128.809 122.820 0.211 0.000 2.427 416 A HA 0.999 5.314 4.320 -0.008 0.000 0.298 416 A C -1.193 176.554 177.584 0.271 0.000 1.036 416 A CA -0.485 51.647 52.037 0.157 0.000 0.701 416 A CB 1.611 20.649 19.000 0.063 0.000 1.250 416 A HN 1.458 nan 8.150 nan 0.000 0.412 417 L N -0.284 121.182 121.223 0.404 0.000 2.653 417 L HA 0.923 5.258 4.340 -0.008 0.000 0.257 417 L C 0.272 177.336 176.870 0.323 0.000 0.969 417 L CA -0.268 54.789 54.840 0.360 0.000 0.869 417 L CB 1.641 43.875 42.059 0.292 0.000 1.439 417 L HN 1.914 nan 8.230 nan 0.000 0.414 418 G N 0.775 109.631 108.800 0.093 0.000 2.481 418 G HA2 -0.059 3.896 3.960 -0.008 0.000 0.200 418 G HA3 -0.059 3.896 3.960 -0.008 0.000 0.200 418 G C -0.333 174.424 174.900 -0.238 0.000 1.012 418 G CA 0.333 45.359 45.100 -0.123 0.000 0.676 418 G HN 1.259 nan 8.290 nan 0.000 0.488 419 V N 1.077 120.780 119.914 -0.352 0.000 3.242 419 V HA 0.591 4.706 4.120 -0.008 0.000 0.298 419 V C -0.382 175.463 176.094 -0.414 0.000 1.352 419 V CA 0.007 62.033 62.300 -0.457 0.000 1.052 419 V CB 1.811 33.233 31.823 -0.668 0.000 1.101 419 V HN 0.931 nan 8.190 nan 0.000 0.446 420 E N 2.834 122.858 120.200 -0.293 0.000 2.436 420 E HA 0.101 4.446 4.350 -0.008 0.000 0.262 420 E C 0.186 176.667 176.600 -0.198 0.000 1.063 420 E CA -0.040 56.249 56.400 -0.186 0.000 0.944 420 E CB 0.708 30.321 29.700 -0.145 0.000 0.950 420 E HN 0.585 nan 8.360 nan 0.000 0.444 421 K N 1.196 121.563 120.400 -0.056 0.000 2.116 421 K HA -0.006 4.309 4.320 -0.008 0.000 0.203 421 K C 1.299 177.926 176.600 0.045 0.000 1.052 421 K CA 0.911 57.227 56.287 0.048 0.000 0.952 421 K CB -0.163 32.401 32.500 0.107 0.000 0.729 421 K HN 0.882 nan 8.250 nan 0.000 0.446 422 G N 1.466 110.248 108.800 -0.030 0.000 2.234 422 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.235 422 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.235 422 G C 0.211 175.052 174.900 -0.099 0.000 0.997 422 G CA 0.345 45.428 45.100 -0.028 0.000 0.623 422 G HN 0.390 nan 8.290 nan 0.000 0.514 423 I N -2.356 118.111 120.570 -0.172 0.000 2.865 423 I HA 0.672 4.837 4.170 -0.008 0.000 0.302 423 I C -2.448 173.328 176.117 -0.569 0.000 1.140 423 I CA -2.999 58.033 61.300 -0.447 0.000 1.021 423 I CB 2.382 40.051 38.000 -0.552 0.000 1.233 423 I HN -0.088 nan 8.210 nan 0.000 0.427 424 P HA 0.168 nan 4.420 nan 0.000 0.241 424 P C -0.750 176.206 177.300 -0.572 0.000 1.760 424 P CA 0.080 62.825 63.100 -0.591 0.000 1.081 424 P CB 0.150 31.549 31.700 -0.502 0.000 1.975 425 V N 2.580 122.176 119.914 -0.530 0.000 2.588 425 V HA 0.261 4.376 4.120 -0.008 0.000 0.304 425 V C 0.519 176.391 176.094 -0.370 0.000 1.042 425 V CA -0.898 61.078 62.300 -0.540 0.000 0.877 425 V CB 2.080 33.273 31.823 -1.050 0.000 0.996 425 V HN 0.355 nan 8.190 nan 0.000 0.425 426 N N 4.767 123.323 118.700 -0.240 0.000 2.399 426 N HA 0.433 5.168 4.740 -0.008 0.000 0.259 426 N C -1.079 174.370 175.510 -0.102 0.000 1.160 426 N CA -0.157 52.816 53.050 -0.129 0.000 0.946 426 N CB 0.365 38.813 38.487 -0.065 0.000 1.156 426 N HN 0.598 nan 8.380 nan 0.000 0.489 427 I N 1.559 122.088 120.570 -0.069 0.000 2.545 427 I HA 0.108 4.273 4.170 -0.008 0.000 0.292 427 I C 0.370 176.527 176.117 0.065 0.000 1.040 427 I CA -0.859 60.448 61.300 0.011 0.000 1.068 427 I CB 1.931 39.935 38.000 0.007 0.000 1.251 427 I HN 0.376 nan 8.210 nan 0.000 0.424 428 S N 3.387 119.151 115.700 0.107 0.000 2.558 428 S HA 0.224 4.689 4.470 -0.008 0.000 0.288 428 S C 0.830 175.509 174.600 0.131 0.000 1.318 428 S CA 0.241 58.510 58.200 0.114 0.000 1.056 428 S CB 0.865 64.145 63.200 0.134 0.000 0.853 428 S HN 0.746 nan 8.310 nan 0.000 0.505 429 A N 4.211 127.100 122.820 0.115 0.000 2.430 429 A HA 0.290 4.605 4.320 -0.008 0.000 0.243 429 A C 0.670 178.333 177.584 0.132 0.000 1.254 429 A CA -0.342 51.773 52.037 0.130 0.000 0.914 429 A CB -0.225 18.840 19.000 0.107 0.000 0.998 429 A HN 0.739 nan 8.150 nan 0.000 0.515 430 N N 0.944 119.720 118.700 0.126 0.000 2.508 430 N HA 0.097 4.832 4.740 -0.008 0.000 0.253 430 N C 0.929 176.524 175.510 0.142 0.000 1.145 430 N CA -0.122 52.999 53.050 0.119 0.000 0.973 430 N CB 0.535 39.084 38.487 0.102 0.000 1.305 430 N HN 0.311 nan 8.380 nan 0.000 0.506 431 R N 1.907 122.485 120.500 0.130 0.000 2.075 431 R HA 0.054 4.388 4.340 -0.008 0.000 0.232 431 R C 1.381 177.759 176.300 0.130 0.000 1.126 431 R CA 1.638 57.811 56.100 0.122 0.000 0.963 431 R CB -0.511 29.828 30.300 0.064 0.000 0.858 431 R HN 0.402 nan 8.270 nan 0.000 0.435 432 S N -0.176 115.581 115.700 0.095 0.000 2.442 432 S HA -0.059 4.406 4.470 -0.008 0.000 0.236 432 S C 1.547 176.200 174.600 0.088 0.000 1.007 432 S CA 1.037 59.285 58.200 0.079 0.000 0.965 432 S CB -0.101 63.134 63.200 0.058 0.000 0.773 432 S HN 0.552 nan 8.310 nan 0.000 0.504 433 A N -0.164 122.720 122.820 0.107 0.000 2.308 433 A HA 0.276 4.591 4.320 -0.008 0.000 0.217 433 A C 0.461 178.109 177.584 0.106 0.000 1.216 433 A CA -0.399 51.692 52.037 0.089 0.000 0.864 433 A CB -0.318 18.732 19.000 0.083 0.000 0.902 433 A HN 0.440 nan 8.150 nan 0.000 0.499 434 Y N 1.954 122.282 120.300 0.046 0.000 2.620 434 Y HA 0.328 4.873 4.550 -0.009 0.000 0.330 434 Y C -0.101 175.824 175.900 0.041 0.000 1.186 434 Y CA 0.307 58.437 58.100 0.050 0.000 1.467 434 Y CB 0.211 38.699 38.460 0.046 0.000 1.262 434 Y HN 0.173 nan 8.280 nan 0.000 0.550 435 K N 7.870 127.743 120.400 -0.878 0.000 2.550 435 K HA 0.317 4.632 4.320 -0.008 0.000 0.252 435 K C -2.791 173.377 176.600 -0.720 0.000 0.943 435 K CA -1.958 53.926 56.287 -0.673 0.000 0.806 435 K CB 2.001 34.344 32.500 -0.261 0.000 1.289 435 K HN 0.418 nan 8.250 nan 0.000 0.435 436 P HA 0.052 nan 4.420 nan 0.000 0.269 436 P C -0.361 176.869 177.300 -0.118 0.000 1.215 436 P CA -0.399 62.566 63.100 -0.225 0.000 0.780 436 P CB 0.773 32.425 31.700 -0.080 0.000 0.898 437 V N 2.459 122.352 119.914 -0.035 0.000 2.743 437 V HA 0.217 4.332 4.120 -0.008 0.000 0.301 437 V C 0.690 176.787 176.094 0.004 0.000 1.057 437 V CA -0.486 61.808 62.300 -0.009 0.000 1.006 437 V CB 0.976 32.813 31.823 0.023 0.000 1.024 437 V HN 0.451 nan 8.190 nan 0.000 0.473 438 K N 3.519 123.922 120.400 0.004 0.000 2.276 438 K HA 0.512 4.827 4.320 -0.008 0.000 0.283 438 K C -0.773 175.836 176.600 0.017 0.000 1.044 438 K CA -0.004 56.289 56.287 0.010 0.000 0.944 438 K CB 0.401 32.905 32.500 0.006 0.000 1.012 438 K HN 0.347 nan 8.250 nan 0.000 0.472 439 I N 3.354 123.936 120.570 0.020 0.000 2.498 439 I HA 0.283 4.448 4.170 -0.008 0.000 0.290 439 I C 0.292 176.421 176.117 0.020 0.000 1.032 439 I CA -0.469 60.845 61.300 0.023 0.000 1.073 439 I CB 1.837 39.856 38.000 0.031 0.000 1.251 439 I HN 0.656 nan 8.210 nan 0.000 0.426 440 K N 2.531 122.941 120.400 0.017 0.000 2.585 440 K HA 0.075 4.390 4.320 -0.008 0.000 0.210 440 K C 0.287 176.895 176.600 0.013 0.000 1.294 440 K CA -0.017 56.278 56.287 0.014 0.000 1.025 440 K CB 1.004 33.511 32.500 0.011 0.000 1.076 440 K HN 0.610 nan 8.250 nan 0.000 0.613 441 D N 0.715 121.123 120.400 0.014 0.000 2.368 441 D HA 0.012 4.647 4.640 -0.008 0.000 0.218 441 D C 0.198 176.507 176.300 0.015 0.000 1.112 441 D CA -0.141 53.865 54.000 0.010 0.000 0.834 441 D CB 0.330 41.132 40.800 0.004 0.000 0.953 441 D HN -0.033 nan 8.370 nan 0.000 0.505 442 I N 2.173 122.758 120.570 0.025 0.000 2.337 442 I HA 0.109 4.274 4.170 -0.008 0.000 0.291 442 I C 0.674 176.819 176.117 0.046 0.000 1.046 442 I CA -0.404 60.922 61.300 0.042 0.000 1.324 442 I CB 0.779 38.811 38.000 0.054 0.000 1.409 442 I HN -0.102 nan 8.210 nan 0.000 0.494 443 Q N 7.968 127.805 119.800 0.060 0.000 2.332 443 Q HA 0.270 4.605 4.340 -0.008 0.000 0.263 443 Q C -1.940 174.099 176.000 0.065 0.000 0.979 443 Q CA -1.335 54.504 55.803 0.060 0.000 0.885 443 Q CB 0.493 29.274 28.738 0.071 0.000 1.218 443 Q HN 0.422 nan 8.270 nan 0.000 0.405 444 P HA 0.227 nan 4.420 nan 0.000 0.274 444 P C -0.308 177.000 177.300 0.013 0.000 1.246 444 P CA -0.281 62.828 63.100 0.016 0.000 0.795 444 P CB 0.934 32.638 31.700 0.007 0.000 1.006 445 I N 1.116 121.674 120.570 -0.019 0.000 2.371 445 I HA 0.110 4.275 4.170 -0.008 0.000 0.290 445 I C 1.293 177.422 176.117 0.020 0.000 1.028 445 I CA -0.630 60.650 61.300 -0.034 0.000 1.345 445 I CB 0.541 38.481 38.000 -0.100 0.000 1.407 445 I HN 0.397 nan 8.210 nan 0.000 0.501 446 E N 5.345 125.576 120.200 0.052 0.000 2.465 446 E HA -0.023 4.322 4.350 -0.008 0.000 0.260 446 E C 1.000 177.711 176.600 0.185 0.000 0.980 446 E CA 1.188 57.645 56.400 0.095 0.000 0.927 446 E CB 0.698 30.462 29.700 0.107 0.000 0.934 446 E HN 0.922 nan 8.360 nan 0.000 0.459 447 G N 4.160 113.035 108.800 0.126 0.000 2.217 447 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.246 447 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.246 447 G C 0.374 175.363 174.900 0.147 0.000 0.990 447 G CA 0.228 45.416 45.100 0.146 0.000 0.627 447 G HN 0.523 nan 8.290 nan 0.000 0.522 448 I N 1.470 122.096 120.570 0.093 0.000 2.382 448 I HA 0.559 4.724 4.170 -0.008 0.000 0.285 448 I C 0.928 177.053 176.117 0.013 0.000 1.007 448 I CA -0.467 60.861 61.300 0.048 0.000 1.142 448 I CB 1.868 39.875 38.000 0.013 0.000 1.289 448 I HN 0.180 nan 8.210 nan 0.000 0.453 449 A N 8.503 131.330 122.820 0.011 0.000 3.004 449 A HA 0.429 4.744 4.320 -0.008 0.000 0.252 449 A C -0.052 177.511 177.584 -0.035 0.000 1.802 449 A CA 0.273 52.306 52.037 -0.006 0.000 1.424 449 A CB -0.733 18.270 19.000 0.005 0.000 1.005 449 A HN 0.634 nan 8.150 nan 0.000 0.631 450 L N 0.001 121.191 121.223 -0.056 0.000 2.386 450 L HA 0.347 4.682 4.340 -0.008 0.000 0.271 450 L C -0.630 176.191 176.870 -0.081 0.000 0.993 450 L CA -0.902 53.873 54.840 -0.107 0.000 0.819 450 L CB 2.180 44.132 42.059 -0.178 0.000 1.294 450 L HN 0.210 nan 8.230 nan 0.000 0.414 451 D N 3.483 123.834 120.400 -0.082 0.000 2.468 451 D HA 0.194 4.828 4.640 -0.008 0.000 0.218 451 D C 1.054 177.323 176.300 -0.051 0.000 1.155 451 D CA -0.126 53.845 54.000 -0.048 0.000 0.924 451 D CB 0.959 41.738 40.800 -0.034 0.000 1.029 451 D HN 0.441 nan 8.370 nan 0.000 0.515 452 L N 2.790 123.992 121.223 -0.035 0.000 2.042 452 L HA -0.187 4.148 4.340 -0.008 0.000 0.210 452 L C 2.070 178.945 176.870 0.008 0.000 1.076 452 L CA 0.705 55.536 54.840 -0.015 0.000 0.749 452 L CB -0.387 41.677 42.059 0.008 0.000 0.893 452 L HN 0.334 nan 8.230 nan 0.000 0.432 453 N N 0.515 119.221 118.700 0.010 0.000 2.120 453 N HA -0.149 4.585 4.740 -0.008 0.000 0.188 453 N C 1.933 177.452 175.510 0.015 0.000 1.024 453 N CA 1.631 54.691 53.050 0.017 0.000 0.852 453 N CB -0.187 38.308 38.487 0.014 0.000 1.003 453 N HN 0.336 nan 8.380 nan 0.000 0.424 454 A N 1.541 124.365 122.820 0.006 0.000 1.898 454 A HA -0.015 4.300 4.320 -0.008 0.000 0.216 454 A C 2.426 180.019 177.584 0.016 0.000 1.181 454 A CA 0.784 52.826 52.037 0.008 0.000 0.620 454 A CB -0.642 18.358 19.000 -0.000 0.000 0.819 454 A HN 0.162 nan 8.150 nan 0.000 0.442 455 L N -0.594 120.633 121.223 0.007 0.000 2.056 455 L HA -0.162 4.173 4.340 -0.008 0.000 0.207 455 L C 2.480 179.390 176.870 0.067 0.000 1.078 455 L CA 1.245 56.105 54.840 0.032 0.000 0.749 455 L CB -0.580 41.467 42.059 -0.019 0.000 0.901 455 L HN 0.363 nan 8.230 nan 0.000 0.433 456 I N -0.663 119.940 120.570 0.056 0.000 2.179 456 I HA -0.258 3.906 4.170 -0.008 0.000 0.242 456 I C 2.594 178.742 176.117 0.052 0.000 1.088 456 I CA 1.175 62.514 61.300 0.065 0.000 1.357 456 I CB -0.298 37.738 38.000 0.060 0.000 1.051 456 I HN 0.153 nan 8.210 nan 0.000 0.409 457 S N 0.470 116.193 115.700 0.038 0.000 2.399 457 S HA -0.161 4.304 4.470 -0.008 0.000 0.231 457 S C 1.887 176.503 174.600 0.026 0.000 1.022 457 S CA 1.160 59.377 58.200 0.027 0.000 0.983 457 S CB -0.201 63.011 63.200 0.020 0.000 0.803 457 S HN 0.381 nan 8.310 nan 0.000 0.480 458 K N 0.676 121.099 120.400 0.037 0.000 2.288 458 K HA 0.134 4.449 4.320 -0.008 0.000 0.201 458 K C 1.311 177.938 176.600 0.045 0.000 1.048 458 K CA 0.477 56.788 56.287 0.040 0.000 0.956 458 K CB -0.168 32.365 32.500 0.054 0.000 0.746 458 K HN 0.429 nan 8.250 nan 0.000 0.461 459 G N 1.214 110.046 108.800 0.053 0.000 2.545 459 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.216 459 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.216 459 G C -0.514 174.427 174.900 0.069 0.000 1.314 459 G CA -0.705 44.432 45.100 0.062 0.000 0.906 459 G HN 0.115 nan 8.290 nan 0.000 0.563 460 I N 2.291 122.903 120.570 0.070 0.000 2.352 460 I HA 0.449 4.614 4.170 -0.008 0.000 0.290 460 I C 1.222 177.385 176.117 0.077 0.000 1.036 460 I CA 0.310 61.634 61.300 0.039 0.000 1.336 460 I CB 1.115 39.131 38.000 0.027 0.000 1.407 460 I HN 0.845 nan 8.210 nan 0.000 0.497 461 T N 2.160 116.770 114.554 0.093 0.000 2.950 461 T HA 0.788 5.133 4.350 -0.008 0.000 0.288 461 T C 0.474 175.289 174.700 0.191 0.000 1.035 461 T CA -0.012 62.162 62.100 0.123 0.000 1.028 461 T CB 1.852 70.790 68.868 0.116 0.000 1.109 461 T HN 1.007 nan 8.240 nan 0.000 0.514 462 G N 1.421 110.293 108.800 0.121 0.000 2.575 462 G HA2 -0.046 3.908 3.960 -0.008 0.000 0.267 462 G HA3 -0.046 3.908 3.960 -0.008 0.000 0.267 462 G C -0.394 174.513 174.900 0.012 0.000 1.264 462 G CA 0.693 45.830 45.100 0.061 0.000 0.935 462 G HN 1.494 nan 8.290 nan 0.000 0.568 463 K N -1.998 118.209 120.400 -0.321 0.000 2.614 463 K HA 0.637 4.952 4.320 -0.008 0.000 0.293 463 K C -3.363 172.457 176.600 -1.300 0.000 1.045 463 K CA -1.479 54.270 56.287 -0.897 0.000 0.880 463 K CB 0.792 33.020 32.500 -0.453 0.000 1.552 463 K HN 0.446 nan 8.250 nan 0.000 0.404 464 P HA 0.009 nan 4.420 nan 0.000 0.264 464 P C -0.765 176.286 177.300 -0.414 0.000 1.183 464 P CA 0.062 62.695 63.100 -0.778 0.000 0.763 464 P CB 0.319 31.744 31.700 -0.458 0.000 0.807 465 L N 1.958 123.015 121.223 -0.277 0.000 2.436 465 L HA 0.310 4.645 4.340 -0.008 0.000 0.265 465 L C 1.063 177.884 176.870 -0.081 0.000 1.168 465 L CA 0.054 54.801 54.840 -0.155 0.000 0.815 465 L CB 0.650 42.640 42.059 -0.115 0.000 1.109 465 L HN 0.485 nan 8.230 nan 0.000 0.462 466 S N 0.583 116.253 115.700 -0.050 0.000 2.726 466 S HA 0.202 4.667 4.470 -0.008 0.000 0.308 466 S C 0.658 175.284 174.600 0.045 0.000 1.115 466 S CA -0.887 57.316 58.200 0.006 0.000 0.965 466 S CB 1.131 64.325 63.200 -0.011 0.000 1.145 466 S HN 0.892 nan 8.310 nan 0.000 0.532 467 W N 1.337 122.541 121.300 -0.160 0.000 2.318 467 W HA -0.216 4.438 4.660 -0.009 0.000 0.313 467 W C 0.611 177.004 176.519 -0.211 0.000 1.221 467 W CA 2.102 59.284 57.345 -0.272 0.000 1.266 467 W CB -0.515 28.735 29.460 -0.349 0.000 1.150 467 W HN 0.734 nan 8.180 nan 0.000 0.496 468 D N 0.345 120.589 120.400 -0.261 0.000 2.263 468 D HA -0.175 4.460 4.640 -0.008 0.000 0.208 468 D C 1.628 177.749 176.300 -0.299 0.000 0.971 468 D CA 1.478 55.251 54.000 -0.379 0.000 0.867 468 D CB -0.385 40.307 40.800 -0.180 0.000 0.929 468 D HN 0.513 nan 8.370 nan 0.000 0.492 469 E N -0.003 120.084 120.200 -0.189 0.000 2.481 469 E HA -0.037 4.308 4.350 -0.008 0.000 0.195 469 E C 1.885 178.444 176.600 -0.068 0.000 1.047 469 E CA 0.222 56.561 56.400 -0.103 0.000 0.867 469 E CB 0.585 30.256 29.700 -0.048 0.000 0.858 469 E HN 0.266 nan 8.360 nan 0.000 0.513 470 V N -1.556 118.240 119.914 -0.197 0.000 3.480 470 V HA 0.153 4.268 4.120 -0.008 0.000 0.263 470 V C 0.866 176.747 176.094 -0.356 0.000 1.442 470 V CA -0.562 61.634 62.300 -0.173 0.000 1.053 470 V CB -0.222 31.545 31.823 -0.093 0.000 0.846 470 V HN 0.045 nan 8.190 nan 0.000 0.440 471 R N 1.750 121.772 120.500 -0.796 0.000 2.758 471 R HA 0.241 4.576 4.340 -0.008 0.000 0.263 471 R C -2.545 173.369 176.300 -0.644 0.000 1.010 471 R CA -0.853 54.561 56.100 -1.144 0.000 1.114 471 R CB -1.242 27.823 30.300 -2.060 0.000 0.985 471 R HN 0.206 nan 8.270 nan 0.000 0.439 472 P HA -0.067 nan 4.420 nan 0.000 0.268 472 P C -0.196 176.625 177.300 -0.797 0.000 1.204 472 P CA -0.062 62.596 63.100 -0.737 0.000 0.768 472 P CB 0.137 31.114 31.700 -1.206 0.000 0.842 473 Y N 3.110 123.162 120.300 -0.413 0.000 2.228 473 Y HA -0.203 4.342 4.550 -0.009 0.000 0.285 473 Y C 1.540 177.327 175.900 -0.189 0.000 1.178 473 Y CA 0.984 58.926 58.100 -0.264 0.000 1.202 473 Y CB -1.429 36.949 38.460 -0.138 0.000 0.974 473 Y HN 0.494 nan 8.280 nan 0.000 0.527 474 W N 0.506 121.449 121.300 -0.595 0.000 3.139 474 W HA 0.344 4.999 4.660 -0.009 0.000 0.260 474 W C -0.242 176.173 176.519 -0.173 0.000 1.312 474 W CA -0.544 56.604 57.345 -0.327 0.000 1.606 474 W CB -0.560 28.625 29.460 -0.458 0.000 1.118 474 W HN 0.032 nan 8.180 nan 0.000 0.675 475 L N 2.987 123.702 121.223 -0.847 0.000 2.275 475 L HA 0.195 4.530 4.340 -0.008 0.000 0.288 475 L C 1.087 177.805 176.870 -0.252 0.000 1.046 475 L CA -0.116 54.362 54.840 -0.604 0.000 0.805 475 L CB 1.762 43.200 42.059 -1.036 0.000 1.193 475 L HN -0.176 nan 8.230 nan 0.000 0.426 476 K N 2.455 122.846 120.400 -0.015 0.000 2.190 476 K HA 0.136 4.451 4.320 -0.008 0.000 0.202 476 K C -0.083 176.663 176.600 0.243 0.000 1.045 476 K CA 0.375 56.698 56.287 0.060 0.000 0.976 476 K CB 0.360 32.898 32.500 0.064 0.000 0.849 476 K HN 0.586 nan 8.250 nan 0.000 0.468 477 E N 1.216 121.536 120.200 0.200 0.000 2.242 477 E HA 0.184 4.529 4.350 -0.008 0.000 0.275 477 E C -0.848 175.749 176.600 -0.005 0.000 1.002 477 E CA -0.464 56.011 56.400 0.125 0.000 0.841 477 E CB 1.632 31.369 29.700 0.062 0.000 1.109 477 E HN 0.040 nan 8.360 nan 0.000 0.394 478 M N 3.859 123.170 119.600 -0.482 0.000 2.268 478 M HA 0.155 4.630 4.480 -0.008 0.000 0.349 478 M C -2.300 173.778 176.300 -0.370 0.000 1.485 478 M CA -1.256 53.475 55.300 -0.949 0.000 1.094 478 M CB 0.410 32.209 32.600 -1.335 0.000 1.843 478 M HN 0.190 nan 8.290 nan 0.000 0.460 479 P HA 0.473 nan 4.420 nan 0.000 0.274 479 P C -0.285 177.014 177.300 -0.002 0.000 1.237 479 P CA 0.193 63.271 63.100 -0.036 0.000 0.793 479 P CB 0.688 32.324 31.700 -0.106 0.000 0.977 480 G N 0.442 109.288 108.800 0.076 0.000 2.782 480 G HA2 -0.088 3.867 3.960 -0.008 0.000 0.228 480 G HA3 -0.088 3.867 3.960 -0.008 0.000 0.228 480 G C 0.443 175.381 174.900 0.063 0.000 1.372 480 G CA 0.113 45.264 45.100 0.086 0.000 0.862 480 G HN 0.774 nan 8.290 nan 0.000 0.547 481 T N -4.435 110.173 114.554 0.090 0.000 2.993 481 T HA 0.211 4.556 4.350 -0.008 0.000 0.260 481 T C 1.599 176.357 174.700 0.096 0.000 0.939 481 T CA 1.287 63.431 62.100 0.073 0.000 0.886 481 T CB 0.128 69.040 68.868 0.073 0.000 1.209 481 T HN 0.998 nan 8.240 nan 0.000 0.518 482 Y N 2.910 123.219 120.300 0.016 0.000 2.181 482 Y HA 0.169 4.714 4.550 -0.008 0.000 0.288 482 Y C 2.724 178.650 175.900 0.044 0.000 1.146 482 Y CA 1.389 59.502 58.100 0.021 0.000 1.164 482 Y CB -0.746 37.704 38.460 -0.016 0.000 0.982 482 Y HN 0.346 nan 8.280 nan 0.000 0.515 483 A N -0.084 122.769 122.820 0.055 0.000 1.883 483 A HA -0.183 4.131 4.320 -0.008 0.000 0.217 483 A C 2.173 179.730 177.584 -0.044 0.000 1.186 483 A CA 2.123 54.174 52.037 0.023 0.000 0.624 483 A CB -1.043 18.073 19.000 0.192 0.000 0.822 483 A HN 0.522 nan 8.150 nan 0.000 0.444 484 L N -1.040 120.156 121.223 -0.045 0.000 2.477 484 L HA 0.036 4.371 4.340 -0.008 0.000 0.220 484 L C 2.175 179.015 176.870 -0.051 0.000 1.106 484 L CA 1.312 56.122 54.840 -0.050 0.000 0.851 484 L CB 0.048 42.072 42.059 -0.058 0.000 0.994 484 L HN 0.645 nan 8.230 nan 0.000 0.462 485 T N -5.316 109.196 114.554 -0.070 0.000 2.986 485 T HA 0.365 4.710 4.350 -0.008 0.000 0.264 485 T C 1.116 175.770 174.700 -0.076 0.000 0.964 485 T CA 0.450 62.522 62.100 -0.046 0.000 0.895 485 T CB 0.801 69.666 68.868 -0.004 0.000 1.163 485 T HN 0.126 nan 8.240 nan 0.000 0.517 486 A N 0.909 123.569 122.820 -0.266 0.000 2.847 486 A HA -0.177 4.138 4.320 -0.008 0.000 0.263 486 A C 0.398 177.981 177.584 -0.003 0.000 1.391 486 A CA 1.308 53.081 52.037 -0.440 0.000 0.866 486 A CB -2.235 16.754 19.000 -0.018 0.000 1.057 486 A HN 0.693 nan 8.150 nan 0.000 0.673 487 R N -2.032 118.529 120.500 0.101 0.000 2.771 487 R HA 0.742 5.077 4.340 -0.008 0.000 0.274 487 R C -1.122 175.315 176.300 0.229 0.000 0.987 487 R CA -0.961 55.264 56.100 0.208 0.000 0.908 487 R CB 1.153 31.527 30.300 0.123 0.000 1.213 487 R HN 0.237 nan 8.270 nan 0.000 0.468 488 L N 0.829 122.169 121.223 0.195 0.000 2.334 488 L HA 0.420 4.755 4.340 -0.008 0.000 0.272 488 L C 0.165 177.097 176.870 0.103 0.000 1.020 488 L CA -0.024 54.895 54.840 0.130 0.000 0.812 488 L CB 1.904 44.013 42.059 0.083 0.000 1.264 488 L HN 0.812 nan 8.230 nan 0.000 0.439 489 S N 1.248 116.997 115.700 0.081 0.000 2.596 489 S HA 0.321 4.786 4.470 -0.008 0.000 0.260 489 S C 1.277 175.919 174.600 0.070 0.000 1.336 489 S CA 0.028 58.268 58.200 0.068 0.000 0.993 489 S CB 0.601 63.835 63.200 0.057 0.000 0.923 489 S HN 0.795 nan 8.310 nan 0.000 0.567 490 A N 0.788 123.644 122.820 0.060 0.000 1.883 490 A HA -0.143 4.172 4.320 -0.008 0.000 0.217 490 A C 1.852 179.472 177.584 0.061 0.000 1.186 490 A CA 2.154 54.227 52.037 0.060 0.000 0.624 490 A CB -1.494 17.535 19.000 0.047 0.000 0.822 490 A HN 0.994 nan 8.150 nan 0.000 0.444 491 D N -0.917 119.513 120.400 0.051 0.000 2.117 491 D HA -0.130 4.505 4.640 -0.008 0.000 0.197 491 D C 2.183 178.519 176.300 0.062 0.000 0.987 491 D CA 1.367 55.396 54.000 0.049 0.000 0.829 491 D CB -0.123 40.698 40.800 0.035 0.000 0.961 491 D HN 0.440 nan 8.370 nan 0.000 0.460 492 R N -0.222 120.317 120.500 0.064 0.000 2.115 492 R HA 0.123 4.458 4.340 -0.008 0.000 0.226 492 R C 2.269 178.632 176.300 0.105 0.000 1.100 492 R CA 0.909 57.050 56.100 0.067 0.000 0.980 492 R CB -0.148 30.178 30.300 0.043 0.000 0.875 492 R HN 0.150 nan 8.270 nan 0.000 0.445 493 A N 1.259 124.150 122.820 0.118 0.000 1.969 493 A HA -0.028 4.287 4.320 -0.008 0.000 0.218 493 A C 2.323 180.013 177.584 0.176 0.000 1.169 493 A CA 1.442 53.585 52.037 0.177 0.000 0.635 493 A CB -0.396 18.692 19.000 0.146 0.000 0.810 493 A HN 0.355 nan 8.150 nan 0.000 0.445 494 A N 0.212 123.105 122.820 0.121 0.000 1.873 494 A HA -0.139 4.176 4.320 -0.008 0.000 0.215 494 A C 2.098 179.749 177.584 0.112 0.000 1.186 494 A CA 1.732 53.828 52.037 0.098 0.000 0.616 494 A CB -0.413 18.630 19.000 0.072 0.000 0.823 494 A HN 0.529 nan 8.150 nan 0.000 0.442 495 K N -1.500 118.974 120.400 0.124 0.000 2.057 495 K HA -0.099 4.216 4.320 -0.008 0.000 0.207 495 K C 1.793 178.515 176.600 0.202 0.000 1.049 495 K CA 1.431 57.797 56.287 0.132 0.000 0.931 495 K CB -0.341 32.225 32.500 0.110 0.000 0.714 495 K HN 0.439 nan 8.250 nan 0.000 0.440 496 F N 2.744 122.711 119.950 0.028 0.000 2.134 496 F HA -0.162 4.360 4.527 -0.009 0.000 0.299 496 F C 1.745 177.560 175.800 0.025 0.000 1.097 496 F CA 1.481 59.487 58.000 0.010 0.000 1.264 496 F CB -0.104 38.887 39.000 -0.016 0.000 1.001 496 F HN -0.137 nan 8.300 nan 0.000 0.479 497 K N -0.092 120.333 120.400 0.042 0.000 2.057 497 K HA -0.106 4.209 4.320 -0.008 0.000 0.207 497 K C 2.308 178.897 176.600 -0.017 0.000 1.049 497 K CA 1.200 57.446 56.287 -0.069 0.000 0.931 497 K CB -0.545 31.953 32.500 -0.003 0.000 0.714 497 K HN 0.301 nan 8.250 nan 0.000 0.440 498 A N 1.116 123.963 122.820 0.045 0.000 1.902 498 A HA -0.130 4.185 4.320 -0.008 0.000 0.217 498 A C 2.386 180.014 177.584 0.074 0.000 1.181 498 A CA 1.419 53.490 52.037 0.057 0.000 0.623 498 A CB -0.684 18.358 19.000 0.069 0.000 0.818 498 A HN 0.067 nan 8.150 nan 0.000 0.443 499 V N 0.266 120.245 119.914 0.108 0.000 2.295 499 V HA -0.284 3.831 4.120 -0.008 0.000 0.246 499 V C 2.436 178.657 176.094 0.211 0.000 1.049 499 V CA 2.143 64.549 62.300 0.176 0.000 1.024 499 V CB -0.664 31.307 31.823 0.246 0.000 0.648 499 V HN 0.584 nan 8.190 nan 0.000 0.447 500 I N -0.284 120.343 120.570 0.096 0.000 2.226 500 I HA -0.268 3.896 4.170 -0.008 0.000 0.245 500 I C 2.570 178.732 176.117 0.075 0.000 1.100 500 I CA 1.832 63.197 61.300 0.108 0.000 1.374 500 I CB -0.432 37.463 38.000 -0.175 0.000 1.057 500 I HN 0.275 nan 8.210 nan 0.000 0.413 501 K N 1.764 122.181 120.400 0.029 0.000 2.057 501 K HA -0.195 4.120 4.320 -0.008 0.000 0.207 501 K C 2.239 178.858 176.600 0.031 0.000 1.049 501 K CA 1.516 57.820 56.287 0.029 0.000 0.931 501 K CB -0.070 32.447 32.500 0.028 0.000 0.714 501 K HN 0.338 nan 8.250 nan 0.000 0.440 502 R N -0.240 120.279 120.500 0.031 0.000 2.316 502 R HA -0.006 4.329 4.340 -0.008 0.000 0.202 502 R C 1.418 177.698 176.300 -0.032 0.000 1.029 502 R CA 1.109 57.211 56.100 0.004 0.000 1.018 502 R CB -0.283 30.025 30.300 0.013 0.000 0.888 502 R HN 0.134 nan 8.270 nan 0.000 0.471 503 N N 0.883 119.555 118.700 -0.047 0.000 2.236 503 N HA 0.019 4.754 4.740 -0.008 0.000 0.196 503 N C -0.560 174.877 175.510 -0.121 0.000 1.114 503 N CA 0.017 52.967 53.050 -0.166 0.000 0.859 503 N CB 0.506 38.743 38.487 -0.418 0.000 0.982 503 N HN 0.259 nan 8.380 nan 0.000 0.493 504 K N 0.710 121.086 120.400 -0.040 0.000 2.211 504 K HA 0.213 4.528 4.320 -0.008 0.000 0.237 504 K C -0.481 176.126 176.600 0.012 0.000 1.002 504 K CA -0.511 55.770 56.287 -0.010 0.000 0.885 504 K CB 1.589 34.098 32.500 0.015 0.000 1.136 504 K HN -0.037 nan 8.250 nan 0.000 0.448 505 E N 1.455 121.669 120.200 0.024 0.000 2.442 505 E HA -0.107 4.238 4.350 -0.008 0.000 0.262 505 E C -0.018 176.644 176.600 0.104 0.000 1.004 505 E CA 0.479 56.908 56.400 0.049 0.000 0.928 505 E CB 0.373 30.095 29.700 0.036 0.000 0.937 505 E HN 0.406 nan 8.360 nan 0.000 0.446 506 H N 0.000 119.067 119.070 -0.005 0.000 2.539 506 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 506 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 506 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 506 H HN 0.000 nan 8.280 nan 0.000 0.496