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 3grf_1_A DATA FIRST_RESID 4 DATA SEQUENCE KQTRHLLTIS ALCPKELAYL IDRALDMKKN PAKYTARAAN KTLLAFFAKP DATA SEQUENCE SLRTRVSLET AMTRLGGHAI YYELXXXXXX XXXXTVQDTA EVFSRMVDIC DATA SEQUENCE TARLATKEMM REMAQHASVP CINALDDFGH PLQMVCDFMT IKEKFTAAGE DATA SEQUENCE FSNGFKGIKF AYcGDSMNNV TYDLMRGcAL LGMEcHVCCP DHKDFKPIKE DATA SEQUENCE VIDECEEIIA KHGTGGSIKI FHDcKKGCEG VDVVYTDSWM XXXXXXXXKE DATA SEQUENCE ARLKVLTPFQ VDDAVMAVTS KRSIFMNCLP ATRGEEQTAS VIDGPKSVCY DATA SEQUENCE DEAGNRLHSA MAVLDFFLHD CK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.609 176.600 0.014 0.000 0.988 4 K CA 0.000 56.307 56.287 0.033 0.000 0.838 4 K CB 0.000 32.508 32.500 0.013 0.000 1.064 5 Q N -0.405 119.402 119.800 0.011 0.000 2.402 5 Q HA -0.098 4.244 4.340 0.005 0.000 0.156 5 Q C -0.737 175.245 176.000 -0.029 0.000 0.563 5 Q CA 1.985 57.785 55.803 -0.005 0.000 1.312 5 Q CB -1.407 27.328 28.738 -0.007 0.000 1.149 5 Q HN 0.855 nan 8.270 nan 0.000 1.029 6 T N 2.472 116.994 114.554 -0.052 0.000 2.851 6 T HA 0.296 4.649 4.350 0.005 0.000 0.298 6 T C 0.442 175.011 174.700 -0.219 0.000 0.977 6 T CA -0.276 61.742 62.100 -0.135 0.000 1.126 6 T CB 0.853 69.620 68.868 -0.167 0.000 0.916 6 T HN 0.042 nan 8.240 nan 0.000 0.529 7 R N 3.122 123.547 120.500 -0.125 0.000 2.389 7 R HA 0.231 4.574 4.340 0.005 0.000 0.295 7 R C 0.219 176.522 176.300 0.005 0.000 1.075 7 R CA -0.247 55.860 56.100 0.011 0.000 1.005 7 R CB 0.453 30.817 30.300 0.106 0.000 0.987 7 R HN 0.687 nan 8.270 nan 0.000 0.452 8 H N 1.459 120.670 119.070 0.234 0.000 2.810 8 H HA 0.425 4.984 4.556 0.004 0.000 0.316 8 H C -0.563 174.771 175.328 0.009 0.000 1.426 8 H CA -0.864 55.227 56.048 0.072 0.000 1.413 8 H CB 1.568 31.354 29.762 0.040 0.000 1.874 8 H HN 0.210 nan 8.280 nan 0.000 0.737 9 L N 1.769 122.990 121.223 -0.003 0.000 2.490 9 L HA 0.159 4.502 4.340 0.005 0.000 0.261 9 L C -0.420 176.451 176.870 0.002 0.000 1.232 9 L CA 0.129 54.940 54.840 -0.048 0.000 0.892 9 L CB 0.100 41.960 42.059 -0.332 0.000 1.085 9 L HN 0.456 nan 8.230 nan 0.000 0.491 10 L N 0.722 121.984 121.223 0.065 0.000 2.463 10 L HA 0.284 4.626 4.340 0.005 0.000 0.219 10 L C 0.712 177.636 176.870 0.090 0.000 1.088 10 L CA 1.044 55.924 54.840 0.067 0.000 0.849 10 L CB -0.052 42.052 42.059 0.075 0.000 1.012 10 L HN 0.712 nan 8.230 nan 0.000 0.468 11 T N -4.920 109.682 114.554 0.081 0.000 2.787 11 T HA 0.307 4.660 4.350 0.005 0.000 0.297 11 T C 0.351 175.079 174.700 0.047 0.000 1.221 11 T CA -0.585 61.542 62.100 0.046 0.000 1.006 11 T CB 1.963 70.831 68.868 0.000 0.000 1.328 11 T HN -0.177 nan 8.240 nan 0.000 0.509 12 I N 1.564 122.145 120.570 0.019 0.000 2.761 12 I HA 0.043 4.215 4.170 0.005 0.000 0.261 12 I C 2.287 178.409 176.117 0.009 0.000 1.198 12 I CA 1.493 62.806 61.300 0.022 0.000 1.482 12 I CB -0.150 37.853 38.000 0.005 0.000 1.100 12 I HN 0.831 nan 8.210 nan 0.000 0.445 13 S N 0.098 115.797 115.700 -0.001 0.000 2.660 13 S HA 0.146 4.618 4.470 0.005 0.000 0.223 13 S C 1.938 176.571 174.600 0.056 0.000 0.963 13 S CA 0.383 58.585 58.200 0.004 0.000 0.932 13 S CB -0.551 62.645 63.200 -0.007 0.000 0.775 13 S HN 0.370 nan 8.310 nan 0.000 0.531 14 A N 0.980 123.855 122.820 0.091 0.000 2.119 14 A HA 0.386 4.709 4.320 0.005 0.000 0.217 14 A C 0.839 178.518 177.584 0.157 0.000 1.153 14 A CA 0.288 52.411 52.037 0.144 0.000 0.692 14 A CB -0.292 18.824 19.000 0.193 0.000 0.799 14 A HN 0.608 nan 8.150 nan 0.000 0.458 15 L N 0.149 121.441 121.223 0.114 0.000 2.334 15 L HA 0.344 4.687 4.340 0.005 0.000 0.275 15 L C 0.596 177.463 176.870 -0.005 0.000 1.036 15 L CA -1.144 53.745 54.840 0.082 0.000 0.807 15 L CB 1.422 43.517 42.059 0.059 0.000 1.231 15 L HN 0.478 nan 8.230 nan 0.000 0.438 16 C N 0.677 119.964 119.300 -0.021 0.000 2.480 16 C HA 0.397 4.860 4.460 0.005 0.000 0.358 16 C C -1.158 173.714 174.990 -0.196 0.000 1.309 16 C CA -1.183 57.759 59.018 -0.127 0.000 2.465 16 C CB 0.840 28.556 27.740 -0.040 0.000 2.379 16 C HN 0.654 nan 8.230 nan 0.000 0.642 17 P HA -0.091 nan 4.420 nan 0.000 0.216 17 P C 1.506 178.716 177.300 -0.150 0.000 1.150 17 P CA 1.808 64.744 63.100 -0.273 0.000 0.837 17 P CB -0.036 31.472 31.700 -0.319 0.000 0.786 18 K N 0.130 120.470 120.400 -0.099 0.000 2.155 18 K HA -0.098 4.225 4.320 0.005 0.000 0.203 18 K C 1.917 178.505 176.600 -0.020 0.000 1.052 18 K CA 1.102 57.369 56.287 -0.033 0.000 0.948 18 K CB -0.198 32.294 32.500 -0.012 0.000 0.728 18 K HN 0.034 nan 8.250 nan 0.000 0.448 19 E N 0.232 120.400 120.200 -0.054 0.000 2.072 19 E HA -0.188 4.165 4.350 0.005 0.000 0.191 19 E C 1.796 178.329 176.600 -0.112 0.000 0.985 19 E CA 0.988 57.332 56.400 -0.093 0.000 0.801 19 E CB -0.088 29.582 29.700 -0.050 0.000 0.750 19 E HN 0.178 nan 8.360 nan 0.000 0.452 20 L N 0.961 122.123 121.223 -0.103 0.000 2.056 20 L HA -0.067 4.276 4.340 0.005 0.000 0.207 20 L C 2.125 178.942 176.870 -0.089 0.000 1.078 20 L CA 1.991 56.759 54.840 -0.119 0.000 0.749 20 L CB -0.735 41.209 42.059 -0.192 0.000 0.901 20 L HN 0.020 nan 8.230 nan 0.000 0.433 21 A N -1.605 121.186 122.820 -0.048 0.000 1.968 21 A HA -0.242 4.081 4.320 0.005 0.000 0.217 21 A C 2.285 179.905 177.584 0.059 0.000 1.169 21 A CA 1.432 53.495 52.037 0.043 0.000 0.638 21 A CB -1.076 17.972 19.000 0.080 0.000 0.812 21 A HN 0.634 nan 8.150 nan 0.000 0.446 22 Y N -0.072 120.179 120.300 -0.082 0.000 2.181 22 Y HA -0.163 4.390 4.550 0.005 0.000 0.288 22 Y C 1.886 177.701 175.900 -0.142 0.000 1.146 22 Y CA 1.621 59.658 58.100 -0.105 0.000 1.164 22 Y CB -0.197 38.172 38.460 -0.153 0.000 0.982 22 Y HN 0.196 nan 8.280 nan 0.000 0.515 23 L N 0.298 121.413 121.223 -0.181 0.000 2.083 23 L HA -0.195 4.148 4.340 0.005 0.000 0.209 23 L C 2.314 179.079 176.870 -0.175 0.000 1.083 23 L CA 1.511 56.207 54.840 -0.239 0.000 0.752 23 L CB -1.108 40.858 42.059 -0.155 0.000 0.899 23 L HN 0.354 nan 8.230 nan 0.000 0.433 24 I N -0.554 119.966 120.570 -0.084 0.000 2.113 24 I HA -0.317 3.856 4.170 0.005 0.000 0.238 24 I C 2.061 178.145 176.117 -0.056 0.000 1.070 24 I CA 1.438 62.738 61.300 -0.001 0.000 1.332 24 I CB -0.383 37.698 38.000 0.136 0.000 1.044 24 I HN 0.237 nan 8.210 nan 0.000 0.402 25 D N 0.154 120.501 120.400 -0.088 0.000 2.178 25 D HA -0.204 4.439 4.640 0.005 0.000 0.201 25 D C 2.201 178.381 176.300 -0.199 0.000 0.980 25 D CA 1.058 54.987 54.000 -0.118 0.000 0.842 25 D CB -0.246 40.498 40.800 -0.093 0.000 0.948 25 D HN 0.220 nan 8.370 nan 0.000 0.472 26 R N 0.929 121.221 120.500 -0.346 0.000 2.066 26 R HA -0.015 4.328 4.340 0.005 0.000 0.232 26 R C 2.146 178.289 176.300 -0.263 0.000 1.131 26 R CA 1.473 57.359 56.100 -0.357 0.000 0.955 26 R CB -0.377 29.599 30.300 -0.540 0.000 0.851 26 R HN 0.058 nan 8.270 nan 0.000 0.432 27 A N 0.759 123.462 122.820 -0.195 0.000 1.892 27 A HA -0.170 4.152 4.320 0.005 0.000 0.218 27 A C 2.204 179.709 177.584 -0.131 0.000 1.188 27 A CA 1.625 53.590 52.037 -0.120 0.000 0.631 27 A CB -0.735 18.241 19.000 -0.041 0.000 0.822 27 A HN 0.380 nan 8.150 nan 0.000 0.447 28 L N -1.008 120.142 121.223 -0.122 0.000 2.093 28 L HA -0.178 4.165 4.340 0.005 0.000 0.208 28 L C 2.350 179.143 176.870 -0.128 0.000 1.085 28 L CA 1.760 56.526 54.840 -0.124 0.000 0.755 28 L CB -0.437 41.564 42.059 -0.097 0.000 0.904 28 L HN 0.462 nan 8.230 nan 0.000 0.435 29 D N -0.326 120.008 120.400 -0.110 0.000 2.194 29 D HA -0.149 4.494 4.640 0.005 0.000 0.204 29 D C 2.280 178.559 176.300 -0.034 0.000 0.964 29 D CA 0.965 54.944 54.000 -0.036 0.000 0.846 29 D CB 0.138 40.965 40.800 0.046 0.000 0.962 29 D HN 0.168 nan 8.370 nan 0.000 0.490 30 M N -0.332 119.122 119.600 -0.243 0.000 2.319 30 M HA -0.045 4.438 4.480 0.005 0.000 0.265 30 M C 2.165 178.364 176.300 -0.168 0.000 1.068 30 M CA 0.809 55.902 55.300 -0.344 0.000 1.118 30 M CB -0.026 32.240 32.600 -0.556 0.000 1.395 30 M HN -0.086 nan 8.290 nan 0.000 0.435 31 K N 0.850 121.078 120.400 -0.286 0.000 2.057 31 K HA -0.174 4.149 4.320 0.005 0.000 0.207 31 K C 2.016 178.453 176.600 -0.272 0.000 1.049 31 K CA 1.434 57.395 56.287 -0.544 0.000 0.931 31 K CB 0.110 32.197 32.500 -0.689 0.000 0.714 31 K HN 0.172 nan 8.250 nan 0.000 0.440 32 K N -0.366 119.945 120.400 -0.148 0.000 2.166 32 K HA 0.032 4.355 4.320 0.005 0.000 0.201 32 K C 0.084 176.678 176.600 -0.010 0.000 1.052 32 K CA 0.644 56.888 56.287 -0.072 0.000 0.969 32 K CB 0.406 32.873 32.500 -0.054 0.000 0.761 32 K HN 0.112 nan 8.250 nan 0.000 0.459 33 N N 1.045 119.771 118.700 0.045 0.000 2.757 33 N HA 0.118 4.861 4.740 0.005 0.000 0.296 33 N C -2.401 173.230 175.510 0.201 0.000 1.874 33 N CA -0.899 52.212 53.050 0.102 0.000 0.885 33 N CB 1.517 40.069 38.487 0.109 0.000 1.242 33 N HN 0.109 nan 8.380 nan 0.000 0.488 34 P HA -0.088 nan 4.420 nan 0.000 0.220 34 P C 1.269 178.690 177.300 0.201 0.000 1.148 34 P CA 0.751 63.977 63.100 0.210 0.000 0.803 34 P CB 0.419 32.194 31.700 0.125 0.000 0.782 35 A N 0.552 123.437 122.820 0.109 0.000 2.076 35 A HA -0.179 4.144 4.320 0.005 0.000 0.220 35 A C 2.202 179.796 177.584 0.016 0.000 1.160 35 A CA 1.525 53.597 52.037 0.059 0.000 0.653 35 A CB -1.038 17.980 19.000 0.029 0.000 0.801 35 A HN 0.182 nan 8.150 nan 0.000 0.455 36 K N -1.910 118.469 120.400 -0.036 0.000 2.288 36 K HA -0.038 4.285 4.320 0.005 0.000 0.201 36 K C 0.422 176.789 176.600 -0.390 0.000 1.048 36 K CA 1.063 57.180 56.287 -0.284 0.000 0.956 36 K CB -0.094 32.082 32.500 -0.540 0.000 0.746 36 K HN 0.684 nan 8.250 nan 0.000 0.461 37 Y N -0.781 119.535 120.300 0.026 0.000 2.555 37 Y HA 0.081 4.634 4.550 0.005 0.000 0.259 37 Y C 1.701 177.630 175.900 0.048 0.000 1.179 37 Y CA -0.016 58.105 58.100 0.036 0.000 1.230 37 Y CB 0.714 39.198 38.460 0.039 0.000 1.146 37 Y HN -0.107 nan 8.280 nan 0.000 0.526 38 T N -0.282 114.350 114.554 0.130 0.000 3.072 38 T HA 0.065 4.418 4.350 0.005 0.000 0.266 38 T C 1.550 176.306 174.700 0.093 0.000 1.127 38 T CA 1.229 63.394 62.100 0.108 0.000 1.107 38 T CB -0.057 68.855 68.868 0.073 0.000 0.910 38 T HN 0.422 nan 8.240 nan 0.000 0.513 39 A N -0.328 122.546 122.820 0.090 0.000 2.635 39 A HA 0.353 4.676 4.320 0.005 0.000 0.279 39 A C 1.843 179.496 177.584 0.114 0.000 1.122 39 A CA -0.382 51.706 52.037 0.085 0.000 0.965 39 A CB 0.133 19.168 19.000 0.058 0.000 1.221 39 A HN 0.075 nan 8.150 nan 0.000 0.566 40 R N 0.348 120.938 120.500 0.150 0.000 2.096 40 R HA -0.051 4.291 4.340 0.005 0.000 0.235 40 R C 1.406 177.854 176.300 0.247 0.000 1.127 40 R CA 1.558 57.783 56.100 0.208 0.000 0.968 40 R CB -0.498 29.945 30.300 0.237 0.000 0.861 40 R HN 0.496 nan 8.270 nan 0.000 0.440 41 A N 0.247 123.178 122.820 0.185 0.000 2.630 41 A HA 0.502 4.824 4.320 0.005 0.000 0.290 41 A C 0.309 177.958 177.584 0.109 0.000 1.267 41 A CA -0.050 52.076 52.037 0.148 0.000 0.950 41 A CB 0.098 19.183 19.000 0.141 0.000 1.144 41 A HN 0.191 nan 8.150 nan 0.000 0.527 42 A N 0.914 123.795 122.820 0.100 0.000 2.567 42 A HA 0.309 4.632 4.320 0.005 0.000 0.240 42 A C 1.012 178.635 177.584 0.066 0.000 1.053 42 A CA 0.604 52.688 52.037 0.078 0.000 0.755 42 A CB -0.312 18.728 19.000 0.067 0.000 0.978 42 A HN 0.751 nan 8.150 nan 0.000 0.507 43 N N -0.320 118.417 118.700 0.061 0.000 2.815 43 N HA -0.159 4.584 4.740 0.005 0.000 0.247 43 N C -0.325 175.219 175.510 0.056 0.000 1.030 43 N CA 1.944 55.025 53.050 0.051 0.000 0.881 43 N CB -0.999 37.511 38.487 0.038 0.000 1.134 43 N HN 0.817 nan 8.380 nan 0.000 0.582 44 K N 0.756 121.197 120.400 0.068 0.000 2.156 44 K HA 0.497 4.820 4.320 0.005 0.000 0.254 44 K C 0.389 177.038 176.600 0.083 0.000 0.950 44 K CA -0.388 55.937 56.287 0.063 0.000 0.849 44 K CB 1.922 34.453 32.500 0.051 0.000 1.100 44 K HN 0.137 nan 8.250 nan 0.000 0.434 45 T N 0.180 114.779 114.554 0.075 0.000 2.893 45 T HA 0.543 4.896 4.350 0.005 0.000 0.291 45 T C -1.260 173.463 174.700 0.038 0.000 1.028 45 T CA -0.990 61.157 62.100 0.079 0.000 0.995 45 T CB 1.040 69.975 68.868 0.112 0.000 1.051 45 T HN 0.381 nan 8.240 nan 0.000 0.470 46 L N 3.678 124.904 121.223 0.004 0.000 2.317 46 L HA 0.817 5.160 4.340 0.005 0.000 0.281 46 L C -1.275 175.535 176.870 -0.101 0.000 1.024 46 L CA -0.940 53.880 54.840 -0.033 0.000 0.810 46 L CB 1.384 43.433 42.059 -0.017 0.000 1.240 46 L HN 0.735 nan 8.230 nan 0.000 0.427 47 L N 5.611 126.725 121.223 -0.182 0.000 2.272 47 L HA 0.801 5.143 4.340 0.005 0.000 0.289 47 L C -0.415 176.196 176.870 -0.430 0.000 1.032 47 L CA -0.285 54.342 54.840 -0.355 0.000 0.810 47 L CB 0.843 42.581 42.059 -0.534 0.000 1.205 47 L HN 0.829 nan 8.230 nan 0.000 0.422 48 A N 5.845 128.437 122.820 -0.380 0.000 2.360 48 A HA 0.583 4.906 4.320 0.005 0.000 0.309 48 A C -0.964 176.454 177.584 -0.277 0.000 1.311 48 A CA -0.403 51.488 52.037 -0.242 0.000 0.805 48 A CB -0.262 18.797 19.000 0.097 0.000 1.144 48 A HN 0.572 nan 8.150 nan 0.000 0.486 49 F N 1.230 121.033 119.950 -0.244 0.000 2.412 49 F HA 0.563 5.093 4.527 0.004 0.000 0.348 49 F C -0.137 175.455 175.800 -0.348 0.000 1.102 49 F CA 0.325 58.217 58.000 -0.180 0.000 1.196 49 F CB 0.893 39.767 39.000 -0.211 0.000 1.144 49 F HN 0.461 nan 8.300 nan 0.000 0.541 50 F N 0.984 121.028 119.950 0.156 0.000 2.562 50 F HA 0.445 4.975 4.527 0.004 0.000 0.319 50 F C 0.536 176.407 175.800 0.118 0.000 1.154 50 F CA -0.738 57.347 58.000 0.142 0.000 0.931 50 F CB 1.969 41.100 39.000 0.219 0.000 1.198 50 F HN 0.536 nan 8.300 nan 0.000 0.444 51 A N 3.199 126.150 122.820 0.219 0.000 2.178 51 A HA 0.191 4.514 4.320 0.005 0.000 0.211 51 A C 0.482 178.161 177.584 0.158 0.000 1.157 51 A CA 0.527 52.653 52.037 0.149 0.000 0.780 51 A CB -0.041 19.005 19.000 0.076 0.000 0.828 51 A HN 0.640 nan 8.150 nan 0.000 0.476 52 K N -0.093 120.436 120.400 0.216 0.000 2.569 52 K HA 0.429 4.752 4.320 0.005 0.000 0.259 52 K C -3.463 173.280 176.600 0.239 0.000 0.932 52 K CA -1.499 54.896 56.287 0.180 0.000 0.833 52 K CB 1.753 34.323 32.500 0.117 0.000 1.340 52 K HN -0.188 nan 8.250 nan 0.000 0.429 53 P HA 0.030 nan 4.420 nan 0.000 0.268 53 P C -1.180 176.152 177.300 0.053 0.000 1.205 53 P CA -0.180 62.950 63.100 0.049 0.000 0.771 53 P CB 1.125 32.819 31.700 -0.010 0.000 0.858 54 S N 2.476 118.170 115.700 -0.009 0.000 2.776 54 S HA 0.219 4.692 4.470 0.005 0.000 0.284 54 S C 0.676 175.236 174.600 -0.067 0.000 1.160 54 S CA -0.712 57.506 58.200 0.030 0.000 1.051 54 S CB 0.279 63.569 63.200 0.150 0.000 1.037 54 S HN 0.349 nan 8.310 nan 0.000 0.485 55 L N 5.742 126.923 121.223 -0.071 0.000 1.990 55 L HA -0.042 4.301 4.340 0.005 0.000 0.213 55 L C 2.543 179.373 176.870 -0.067 0.000 1.072 55 L CA 1.811 56.589 54.840 -0.103 0.000 0.755 55 L CB -0.287 41.728 42.059 -0.072 0.000 0.889 55 L HN 0.789 nan 8.230 nan 0.000 0.432 56 R N -1.175 119.321 120.500 -0.007 0.000 2.094 56 R HA -0.183 4.160 4.340 0.005 0.000 0.239 56 R C 2.163 178.494 176.300 0.052 0.000 1.137 56 R CA 2.407 58.521 56.100 0.023 0.000 0.943 56 R CB -0.727 29.610 30.300 0.062 0.000 0.850 56 R HN 0.448 nan 8.270 nan 0.000 0.433 57 T N 0.101 114.726 114.554 0.118 0.000 2.770 57 T HA -0.080 4.273 4.350 0.005 0.000 0.263 57 T C 1.796 176.617 174.700 0.201 0.000 1.039 57 T CA 0.749 62.986 62.100 0.228 0.000 1.142 57 T CB -0.116 68.988 68.868 0.394 0.000 0.868 57 T HN 0.169 nan 8.240 nan 0.000 0.435 58 R N 0.690 121.189 120.500 -0.001 0.000 2.073 58 R HA -0.042 4.300 4.340 0.005 0.000 0.234 58 R C 2.363 178.598 176.300 -0.109 0.000 1.134 58 R CA 1.127 57.107 56.100 -0.200 0.000 0.952 58 R CB -0.741 29.168 30.300 -0.652 0.000 0.850 58 R HN 0.267 nan 8.270 nan 0.000 0.433 59 V N 0.955 120.801 119.914 -0.112 0.000 2.453 59 V HA -0.206 3.917 4.120 0.005 0.000 0.247 59 V C 2.430 178.492 176.094 -0.054 0.000 1.048 59 V CA 1.982 64.224 62.300 -0.096 0.000 1.049 59 V CB -0.303 31.461 31.823 -0.097 0.000 0.672 59 V HN 0.510 nan 8.190 nan 0.000 0.457 60 S N -0.315 115.369 115.700 -0.026 0.000 2.387 60 S HA -0.121 4.351 4.470 0.005 0.000 0.226 60 S C 1.945 176.544 174.600 -0.003 0.000 1.026 60 S CA 0.956 59.139 58.200 -0.029 0.000 0.972 60 S CB -0.434 62.755 63.200 -0.019 0.000 0.814 60 S HN 0.314 nan 8.310 nan 0.000 0.477 61 L N 1.918 123.168 121.223 0.045 0.000 2.027 61 L HA 0.132 4.475 4.340 0.005 0.000 0.206 61 L C 2.790 179.677 176.870 0.030 0.000 1.074 61 L CA 1.757 56.637 54.840 0.068 0.000 0.745 61 L CB -1.329 40.828 42.059 0.162 0.000 0.898 61 L HN 0.407 nan 8.230 nan 0.000 0.433 62 E N -1.495 118.709 120.200 0.006 0.000 2.072 62 E HA -0.169 4.184 4.350 0.005 0.000 0.191 62 E C 1.911 178.495 176.600 -0.026 0.000 0.985 62 E CA 1.541 57.920 56.400 -0.035 0.000 0.801 62 E CB 0.141 29.802 29.700 -0.064 0.000 0.750 62 E HN 0.443 nan 8.360 nan 0.000 0.452 63 T N 0.499 115.037 114.554 -0.026 0.000 2.821 63 T HA -0.118 4.235 4.350 0.005 0.000 0.267 63 T C 1.872 176.568 174.700 -0.007 0.000 1.046 63 T CA 1.025 63.112 62.100 -0.022 0.000 1.139 63 T CB -0.206 68.635 68.868 -0.044 0.000 0.871 63 T HN 0.242 nan 8.240 nan 0.000 0.454 64 A N 1.974 124.789 122.820 -0.009 0.000 1.908 64 A HA -0.096 4.227 4.320 0.005 0.000 0.218 64 A C 2.317 179.923 177.584 0.037 0.000 1.181 64 A CA 1.429 53.471 52.037 0.008 0.000 0.627 64 A CB -0.560 18.448 19.000 0.014 0.000 0.818 64 A HN 0.304 nan 8.150 nan 0.000 0.445 65 M N -0.529 119.092 119.600 0.034 0.000 2.132 65 M HA -0.085 4.398 4.480 0.005 0.000 0.263 65 M C 2.190 178.531 176.300 0.068 0.000 1.065 65 M CA 1.940 57.271 55.300 0.053 0.000 1.122 65 M CB -1.965 30.652 32.600 0.029 0.000 1.365 65 M HN 0.440 nan 8.290 nan 0.000 0.411 66 T N 0.355 114.944 114.554 0.058 0.000 2.759 66 T HA -0.143 4.209 4.350 0.005 0.000 0.269 66 T C 1.951 176.692 174.700 0.069 0.000 1.042 66 T CA 1.260 63.401 62.100 0.070 0.000 1.140 66 T CB -0.249 68.653 68.868 0.056 0.000 0.864 66 T HN 0.382 nan 8.240 nan 0.000 0.455 67 R N 0.025 120.562 120.500 0.063 0.000 2.189 67 R HA 0.086 4.429 4.340 0.005 0.000 0.223 67 R C 1.527 177.889 176.300 0.104 0.000 1.092 67 R CA 0.572 56.717 56.100 0.076 0.000 0.989 67 R CB -0.100 30.240 30.300 0.066 0.000 0.876 67 R HN 0.214 nan 8.270 nan 0.000 0.457 68 L N -1.384 119.904 121.223 0.107 0.000 2.513 68 L HA 0.259 4.602 4.340 0.005 0.000 0.222 68 L C 1.187 178.131 176.870 0.123 0.000 1.096 68 L CA 1.161 56.083 54.840 0.135 0.000 0.857 68 L CB 0.242 42.383 42.059 0.137 0.000 1.026 68 L HN 0.411 nan 8.230 nan 0.000 0.469 69 G N -1.329 107.532 108.800 0.103 0.000 2.134 69 G HA2 -0.134 3.829 3.960 0.005 0.000 0.209 69 G HA3 -0.134 3.829 3.960 0.005 0.000 0.209 69 G C 0.585 175.543 174.900 0.095 0.000 0.993 69 G CA 0.073 45.228 45.100 0.091 0.000 0.669 69 G HN 0.649 nan 8.290 nan 0.000 0.519 70 G N -1.582 107.282 108.800 0.108 0.000 3.122 70 G HA2 0.726 4.689 3.960 0.005 0.000 0.180 70 G HA3 0.726 4.689 3.960 0.005 0.000 0.180 70 G C -0.845 174.160 174.900 0.174 0.000 1.279 70 G CA -0.038 45.136 45.100 0.123 0.000 0.987 70 G HN 0.769 nan 8.290 nan 0.000 0.589 71 H N -1.121 117.975 119.070 0.043 0.000 3.038 71 H HA 0.561 5.120 4.556 0.005 0.000 0.362 71 H C -1.375 173.976 175.328 0.038 0.000 1.167 71 H CA -0.374 55.697 56.048 0.037 0.000 1.197 71 H CB 2.012 31.792 29.762 0.031 0.000 1.840 71 H HN 0.728 nan 8.280 nan 0.000 0.540 72 A N 5.397 127.856 122.820 -0.603 0.000 2.318 72 A HA 0.490 4.813 4.320 0.005 0.000 0.324 72 A C -0.434 176.845 177.584 -0.508 0.000 1.170 72 A CA -0.728 51.084 52.037 -0.376 0.000 0.810 72 A CB 0.597 19.501 19.000 -0.160 0.000 1.198 72 A HN 0.579 nan 8.150 nan 0.000 0.484 73 I N 2.770 123.223 120.570 -0.195 0.000 2.337 73 I HA 0.075 4.248 4.170 0.005 0.000 0.291 73 I C -0.562 175.559 176.117 0.006 0.000 1.046 73 I CA -0.262 61.006 61.300 -0.053 0.000 1.324 73 I CB 0.589 38.581 38.000 -0.013 0.000 1.409 73 I HN 0.726 nan 8.210 nan 0.000 0.494 74 Y N 8.549 128.820 120.300 -0.048 0.000 2.539 74 Y HA 0.127 4.680 4.550 0.005 0.000 0.352 74 Y C -1.125 174.792 175.900 0.028 0.000 1.004 74 Y CA -0.475 57.636 58.100 0.019 0.000 1.278 74 Y CB -0.019 38.416 38.460 -0.041 0.000 1.136 74 Y HN 0.412 nan 8.280 nan 0.000 0.528 75 Y N 7.583 127.565 120.300 -0.531 0.000 2.491 75 Y HA 0.229 4.782 4.550 0.004 0.000 0.334 75 Y C -0.115 175.540 175.900 -0.409 0.000 0.969 75 Y CA -0.912 56.892 58.100 -0.494 0.000 1.241 75 Y CB 0.353 38.479 38.460 -0.556 0.000 1.105 75 Y HN 0.630 nan 8.280 nan 0.000 0.503 76 E N 6.205 126.114 120.200 -0.485 0.000 2.313 76 E HA 0.235 4.588 4.350 0.005 0.000 0.276 76 E C -1.169 175.492 176.600 0.101 0.000 1.031 76 E CA -0.208 56.068 56.400 -0.207 0.000 0.857 76 E CB 1.890 31.454 29.700 -0.226 0.000 1.040 76 E HN 0.655 nan 8.360 nan 0.000 0.408 89 V N 2.941 122.775 119.914 -0.134 0.000 2.453 89 V HA -0.054 4.068 4.120 0.005 0.000 0.247 89 V C 2.165 178.137 176.094 -0.204 0.000 1.048 89 V CA 2.534 64.750 62.300 -0.139 0.000 1.049 89 V CB -0.472 31.296 31.823 -0.092 0.000 0.672 89 V HN 0.930 nan 8.190 nan 0.000 0.457 90 Q N -0.336 119.250 119.800 -0.357 0.000 2.045 90 Q HA -0.293 4.049 4.340 0.005 0.000 0.206 90 Q C 1.983 177.773 176.000 -0.351 0.000 0.991 90 Q CA 2.681 58.109 55.803 -0.625 0.000 0.851 90 Q CB -0.264 27.880 28.738 -0.991 0.000 0.911 90 Q HN 0.729 nan 8.270 nan 0.000 0.418 91 D N -0.395 119.850 120.400 -0.259 0.000 2.117 91 D HA -0.110 4.532 4.640 0.005 0.000 0.197 91 D C 1.906 178.099 176.300 -0.179 0.000 0.987 91 D CA 1.765 55.657 54.000 -0.180 0.000 0.829 91 D CB -0.471 40.253 40.800 -0.126 0.000 0.961 91 D HN 0.293 nan 8.370 nan 0.000 0.460 92 T N 0.593 115.042 114.554 -0.174 0.000 2.652 92 T HA -0.152 4.201 4.350 0.005 0.000 0.267 92 T C 2.012 176.446 174.700 -0.442 0.000 1.039 92 T CA 1.799 63.814 62.100 -0.142 0.000 1.153 92 T CB -0.420 68.410 68.868 -0.062 0.000 0.863 92 T HN 0.199 nan 8.240 nan 0.000 0.428 93 A N 1.614 124.051 122.820 -0.640 0.000 1.902 93 A HA -0.124 4.199 4.320 0.005 0.000 0.217 93 A C 2.306 179.391 177.584 -0.831 0.000 1.181 93 A CA 1.301 52.592 52.037 -1.244 0.000 0.623 93 A CB -0.456 18.217 19.000 -0.545 0.000 0.818 93 A HN 0.358 nan 8.150 nan 0.000 0.443 94 E N -0.207 119.751 120.200 -0.403 0.000 2.118 94 E HA -0.130 4.223 4.350 0.005 0.000 0.195 94 E C 2.135 178.619 176.600 -0.194 0.000 0.992 94 E CA 1.415 57.679 56.400 -0.226 0.000 0.804 94 E CB -0.350 29.261 29.700 -0.148 0.000 0.741 94 E HN 0.426 nan 8.360 nan 0.000 0.458 95 V N 1.166 120.956 119.914 -0.207 0.000 2.446 95 V HA -0.185 3.938 4.120 0.005 0.000 0.244 95 V C 2.163 178.259 176.094 0.003 0.000 1.039 95 V CA 1.619 63.873 62.300 -0.078 0.000 1.045 95 V CB -0.643 31.160 31.823 -0.033 0.000 0.681 95 V HN 0.294 nan 8.190 nan 0.000 0.459 96 F N 0.257 120.231 119.950 0.041 0.000 2.407 96 F HA -0.017 4.512 4.527 0.005 0.000 0.299 96 F C 2.118 177.949 175.800 0.053 0.000 1.097 96 F CA 0.985 59.018 58.000 0.055 0.000 1.422 96 F CB -0.893 38.159 39.000 0.087 0.000 1.067 96 F HN 0.009 nan 8.300 nan 0.000 0.539 97 S N 0.459 116.224 115.700 0.108 0.000 2.515 97 S HA 0.022 4.494 4.470 0.005 0.000 0.231 97 S C 1.491 176.141 174.600 0.082 0.000 0.987 97 S CA 0.485 58.759 58.200 0.124 0.000 0.936 97 S CB -0.355 62.852 63.200 0.010 0.000 0.766 97 S HN 0.458 nan 8.310 nan 0.000 0.528 98 R N -0.370 120.168 120.500 0.064 0.000 2.432 98 R HA 0.402 4.744 4.340 0.005 0.000 0.260 98 R C 1.215 177.556 176.300 0.067 0.000 0.935 98 R CA 0.095 56.225 56.100 0.050 0.000 1.080 98 R CB 0.135 30.450 30.300 0.026 0.000 1.155 98 R HN 0.376 nan 8.270 nan 0.000 0.531 99 M N -0.675 118.986 119.600 0.103 0.000 2.902 99 M HA 0.118 4.601 4.480 0.005 0.000 0.225 99 M C 0.532 176.891 176.300 0.098 0.000 1.711 99 M CA 0.201 55.560 55.300 0.098 0.000 1.213 99 M CB 0.717 33.383 32.600 0.111 0.000 1.265 99 M HN -0.065 nan 8.290 nan 0.000 0.577 100 V N -1.396 118.596 119.914 0.129 0.000 2.997 100 V HA 0.314 4.437 4.120 0.005 0.000 0.311 100 V C 0.018 176.171 176.094 0.098 0.000 1.066 100 V CA -0.499 61.860 62.300 0.098 0.000 1.039 100 V CB 0.952 32.814 31.823 0.065 0.000 1.081 100 V HN 0.314 nan 8.190 nan 0.000 0.467 101 D N 0.584 121.026 120.400 0.070 0.000 2.355 101 D HA 0.329 4.972 4.640 0.005 0.000 0.206 101 D C 0.238 176.582 176.300 0.073 0.000 1.010 101 D CA 1.127 55.162 54.000 0.059 0.000 0.875 101 D CB 1.484 42.306 40.800 0.037 0.000 0.966 101 D HN 0.606 nan 8.370 nan 0.000 0.512 102 I N -0.525 120.087 120.570 0.069 0.000 2.947 102 I HA 0.279 4.452 4.170 0.005 0.000 0.301 102 I C -2.169 173.959 176.117 0.017 0.000 1.453 102 I CA -0.693 60.649 61.300 0.071 0.000 0.984 102 I CB 2.582 40.630 38.000 0.080 0.000 1.333 102 I HN -0.081 nan 8.210 nan 0.000 0.475 103 C N 4.252 123.560 119.300 0.012 0.000 2.686 103 C HA 0.892 5.354 4.460 0.005 0.000 0.318 103 C C -0.509 174.453 174.990 -0.047 0.000 1.160 103 C CA 0.218 59.191 59.018 -0.076 0.000 1.396 103 C CB 0.960 28.640 27.740 -0.101 0.000 1.924 103 C HN 0.895 nan 8.230 nan 0.000 0.471 104 T N 2.469 116.968 114.554 -0.091 0.000 2.908 104 T HA 0.908 5.261 4.350 0.005 0.000 0.290 104 T C -0.531 174.098 174.700 -0.117 0.000 1.034 104 T CA -0.303 61.741 62.100 -0.094 0.000 1.010 104 T CB 1.815 70.620 68.868 -0.106 0.000 1.068 104 T HN 1.930 nan 8.240 nan 0.000 0.481 105 A N 1.719 124.462 122.820 -0.129 0.000 2.488 105 A HA 0.786 5.109 4.320 0.005 0.000 0.298 105 A C -0.709 176.757 177.584 -0.198 0.000 1.044 105 A CA -0.928 51.032 52.037 -0.128 0.000 0.693 105 A CB 1.695 20.677 19.000 -0.030 0.000 1.272 105 A HN 0.678 nan 8.150 nan 0.000 0.402 106 R N 2.777 123.120 120.500 -0.262 0.000 2.335 106 R HA 0.561 4.904 4.340 0.005 0.000 0.302 106 R C -1.706 174.553 176.300 -0.068 0.000 1.147 106 R CA -0.178 55.819 56.100 -0.172 0.000 1.111 106 R CB -0.258 29.930 30.300 -0.186 0.000 1.122 106 R HN 0.736 nan 8.270 nan 0.000 0.557 107 L N 1.829 123.018 121.223 -0.057 0.000 2.341 107 L HA 0.537 4.880 4.340 0.005 0.000 0.267 107 L C 1.513 178.370 176.870 -0.022 0.000 1.009 107 L CA -0.785 54.032 54.840 -0.037 0.000 0.819 107 L CB 1.669 43.689 42.059 -0.064 0.000 1.323 107 L HN 0.437 nan 8.230 nan 0.000 0.425 108 A N 1.041 123.854 122.820 -0.011 0.000 1.852 108 A HA -0.126 4.196 4.320 0.005 0.000 0.217 108 A C 1.075 178.655 177.584 -0.007 0.000 1.215 108 A CA 2.326 54.361 52.037 -0.004 0.000 0.641 108 A CB -0.947 18.052 19.000 -0.002 0.000 0.838 108 A HN 0.798 nan 8.150 nan 0.000 0.450 109 T N -3.319 111.227 114.554 -0.015 0.000 2.945 109 T HA 0.492 4.845 4.350 0.005 0.000 0.286 109 T C 0.624 175.313 174.700 -0.019 0.000 1.025 109 T CA -0.135 61.956 62.100 -0.014 0.000 1.039 109 T CB 1.659 70.511 68.868 -0.026 0.000 1.068 109 T HN 0.519 nan 8.240 nan 0.000 0.497 110 K N 0.548 120.940 120.400 -0.014 0.000 2.360 110 K HA -0.135 4.188 4.320 0.005 0.000 0.201 110 K C 1.236 177.801 176.600 -0.060 0.000 1.046 110 K CA 1.032 57.306 56.287 -0.022 0.000 0.940 110 K CB -0.079 32.395 32.500 -0.044 0.000 0.748 110 K HN 0.481 nan 8.250 nan 0.000 0.465 111 E N 1.880 122.040 120.200 -0.066 0.000 2.015 111 E HA -0.128 4.225 4.350 0.005 0.000 0.191 111 E C 2.153 178.717 176.600 -0.061 0.000 0.991 111 E CA 1.650 58.008 56.400 -0.069 0.000 0.802 111 E CB -0.488 29.175 29.700 -0.061 0.000 0.759 111 E HN 0.479 nan 8.360 nan 0.000 0.447 112 M N -0.046 119.520 119.600 -0.056 0.000 2.149 112 M HA -0.144 4.339 4.480 0.005 0.000 0.261 112 M C 2.422 178.678 176.300 -0.073 0.000 1.064 112 M CA 1.487 56.750 55.300 -0.063 0.000 1.102 112 M CB -0.462 32.099 32.600 -0.065 0.000 1.369 112 M HN 0.044 nan 8.290 nan 0.000 0.408 113 M N 0.592 120.151 119.600 -0.068 0.000 2.132 113 M HA -0.088 4.395 4.480 0.005 0.000 0.263 113 M C 2.149 178.392 176.300 -0.096 0.000 1.065 113 M CA 1.918 57.174 55.300 -0.074 0.000 1.122 113 M CB -0.216 32.355 32.600 -0.049 0.000 1.365 113 M HN 0.007 nan 8.290 nan 0.000 0.411 114 R N -0.548 119.898 120.500 -0.091 0.000 2.075 114 R HA -0.160 4.182 4.340 0.005 0.000 0.232 114 R C 2.165 178.390 176.300 -0.126 0.000 1.126 114 R CA 1.582 57.613 56.100 -0.114 0.000 0.963 114 R CB -0.380 29.863 30.300 -0.095 0.000 0.858 114 R HN 0.436 nan 8.270 nan 0.000 0.435 115 E N 0.998 121.147 120.200 -0.085 0.000 2.038 115 E HA -0.237 4.116 4.350 0.005 0.000 0.195 115 E C 1.841 178.437 176.600 -0.006 0.000 1.000 115 E CA 1.726 58.100 56.400 -0.043 0.000 0.803 115 E CB -0.214 29.480 29.700 -0.011 0.000 0.750 115 E HN 0.222 nan 8.360 nan 0.000 0.448 116 M N -0.181 119.403 119.600 -0.028 0.000 2.065 116 M HA -0.186 4.296 4.480 0.005 0.000 0.259 116 M C 2.202 178.487 176.300 -0.026 0.000 1.071 116 M CA 2.256 57.557 55.300 0.002 0.000 1.109 116 M CB -0.348 32.246 32.600 -0.009 0.000 1.313 116 M HN 0.238 nan 8.290 nan 0.000 0.408 117 A N -0.130 122.596 122.820 -0.156 0.000 1.917 117 A HA -0.302 4.020 4.320 0.005 0.000 0.219 117 A C 1.924 179.343 177.584 -0.275 0.000 1.182 117 A CA 2.224 54.008 52.037 -0.422 0.000 0.633 117 A CB -1.066 17.459 19.000 -0.792 0.000 0.819 117 A HN 0.752 nan 8.150 nan 0.000 0.448 118 Q N -1.273 118.377 119.800 -0.249 0.000 2.096 118 Q HA -0.246 4.097 4.340 0.005 0.000 0.208 118 Q C 1.723 177.537 176.000 -0.311 0.000 0.993 118 Q CA 2.164 57.777 55.803 -0.317 0.000 0.862 118 Q CB -0.176 28.250 28.738 -0.520 0.000 0.915 118 Q HN 0.868 nan 8.270 nan 0.000 0.416 119 H N -1.555 117.487 119.070 -0.048 0.000 2.592 119 H HA 0.345 4.904 4.556 0.005 0.000 0.265 119 H C 0.040 175.328 175.328 -0.067 0.000 0.955 119 H CA 0.394 56.404 56.048 -0.062 0.000 1.175 119 H CB 0.191 29.890 29.762 -0.106 0.000 1.433 119 H HN 0.213 nan 8.280 nan 0.000 0.537 120 A N 0.878 123.739 122.820 0.068 0.000 2.425 120 A HA 0.214 4.537 4.320 0.005 0.000 0.249 120 A C 1.121 178.787 177.584 0.137 0.000 1.084 120 A CA 0.124 52.208 52.037 0.078 0.000 0.781 120 A CB 0.490 19.630 19.000 0.234 0.000 1.019 120 A HN 0.248 nan 8.150 nan 0.000 0.490 121 S N 0.704 116.455 115.700 0.085 0.000 2.650 121 S HA 0.331 4.804 4.470 0.005 0.000 0.240 121 S C 0.120 174.761 174.600 0.068 0.000 1.007 121 S CA 0.309 58.546 58.200 0.061 0.000 0.984 121 S CB -0.827 62.389 63.200 0.028 0.000 0.910 121 S HN 1.278 nan 8.310 nan 0.000 0.509 122 V N -0.552 119.441 119.914 0.131 0.000 2.919 122 V HA 0.762 4.885 4.120 0.005 0.000 0.316 122 V C -3.009 173.160 176.094 0.124 0.000 1.077 122 V CA -3.014 59.360 62.300 0.125 0.000 0.977 122 V CB 0.760 32.688 31.823 0.175 0.000 1.039 122 V HN -0.048 nan 8.190 nan 0.000 0.441 123 P HA 0.205 nan 4.420 nan 0.000 0.262 123 P C -0.563 176.840 177.300 0.172 0.000 1.182 123 P CA 0.119 63.261 63.100 0.070 0.000 0.761 123 P CB 0.017 31.832 31.700 0.192 0.000 0.795 124 C N 4.776 124.319 119.300 0.404 0.000 2.382 124 C HA 0.613 5.076 4.460 0.005 0.000 0.327 124 C C 0.402 175.433 174.990 0.070 0.000 1.250 124 C CA -0.450 58.721 59.018 0.256 0.000 1.707 124 C CB 0.288 28.156 27.740 0.212 0.000 2.272 124 C HN 0.473 nan 8.230 nan 0.000 0.506 125 I N 2.895 123.442 120.570 -0.039 0.000 2.466 125 I HA 0.266 4.439 4.170 0.005 0.000 0.289 125 I C -0.333 175.751 176.117 -0.055 0.000 1.026 125 I CA -0.210 61.026 61.300 -0.107 0.000 1.078 125 I CB 1.393 39.303 38.000 -0.150 0.000 1.249 125 I HN 0.640 nan 8.210 nan 0.000 0.429 126 N N 5.074 123.755 118.700 -0.032 0.000 2.420 126 N HA 0.247 4.990 4.740 0.005 0.000 0.262 126 N C 0.382 175.897 175.510 0.009 0.000 1.144 126 N CA 0.011 53.052 53.050 -0.015 0.000 0.952 126 N CB 1.516 40.013 38.487 0.017 0.000 1.081 126 N HN 0.721 nan 8.380 nan 0.000 0.480 127 A N 3.366 126.164 122.820 -0.037 0.000 2.307 127 A HA 0.406 4.729 4.320 0.005 0.000 0.218 127 A C -0.101 177.430 177.584 -0.088 0.000 1.228 127 A CA -0.062 51.970 52.037 -0.007 0.000 0.857 127 A CB -0.439 18.489 19.000 -0.119 0.000 0.897 127 A HN 0.749 nan 8.150 nan 0.000 0.495 128 L N -0.172 120.967 121.223 -0.140 0.000 5.457 128 L HA 0.269 4.612 4.340 0.005 0.000 0.237 128 L C -2.241 174.554 176.870 -0.124 0.000 1.130 128 L CA 0.162 54.828 54.840 -0.291 0.000 0.814 128 L CB 0.075 41.803 42.059 -0.551 0.000 1.513 128 L HN 0.411 nan 8.230 nan 0.000 0.282 129 D N 2.141 122.505 120.400 -0.060 0.000 2.895 129 D HA 0.431 5.073 4.640 0.005 0.000 0.320 129 D C 0.012 176.330 176.300 0.029 0.000 1.249 129 D CA 0.339 54.336 54.000 -0.006 0.000 0.997 129 D CB 0.336 41.150 40.800 0.024 0.000 1.430 129 D HN 0.512 nan 8.370 nan 0.000 0.558 130 D N -1.333 119.107 120.400 0.066 0.000 2.352 130 D HA 0.005 4.647 4.640 0.005 0.000 0.232 130 D C 0.596 177.038 176.300 0.238 0.000 1.055 130 D CA 0.115 54.171 54.000 0.092 0.000 0.891 130 D CB -0.292 40.549 40.800 0.069 0.000 0.897 130 D HN 0.224 nan 8.370 nan 0.000 0.529 131 F N 0.125 120.106 119.950 0.051 0.000 2.784 131 F HA 0.461 4.992 4.527 0.005 0.000 0.316 131 F C 0.853 176.745 175.800 0.152 0.000 1.026 131 F CA 0.201 58.289 58.000 0.147 0.000 1.188 131 F CB 1.364 40.423 39.000 0.100 0.000 0.999 131 F HN 0.059 nan 8.300 nan 0.000 0.605 132 G N -1.455 107.405 108.800 0.101 0.000 2.663 132 G HA2 0.376 4.339 3.960 0.005 0.000 0.299 132 G HA3 0.376 4.339 3.960 0.005 0.000 0.299 132 G C -1.704 173.264 174.900 0.113 0.000 1.372 132 G CA -0.531 44.591 45.100 0.036 0.000 0.781 132 G HN 0.225 nan 8.290 nan 0.000 0.491 133 H N 0.448 119.514 119.070 -0.007 0.000 3.068 133 H HA 0.232 4.790 4.556 0.005 0.000 0.231 133 H C -2.091 173.247 175.328 0.017 0.000 1.339 133 H CA -1.164 54.890 56.048 0.010 0.000 1.433 133 H CB 2.159 31.930 29.762 0.014 0.000 2.168 133 H HN 0.286 nan 8.280 nan 0.000 0.623 134 P HA -0.102 nan 4.420 nan 0.000 0.221 134 P C 1.496 178.811 177.300 0.024 0.000 1.150 134 P CA 0.498 63.633 63.100 0.057 0.000 0.800 134 P CB 0.608 32.345 31.700 0.062 0.000 0.787 135 L N -0.616 120.624 121.223 0.028 0.000 2.083 135 L HA -0.174 4.169 4.340 0.005 0.000 0.209 135 L C 2.906 179.702 176.870 -0.123 0.000 1.083 135 L CA 1.431 56.266 54.840 -0.008 0.000 0.752 135 L CB -0.969 41.126 42.059 0.059 0.000 0.899 135 L HN -0.002 nan 8.230 nan 0.000 0.433 136 Q N -0.458 119.112 119.800 -0.384 0.000 2.119 136 Q HA -0.177 4.166 4.340 0.005 0.000 0.201 136 Q C 2.196 178.090 176.000 -0.177 0.000 0.972 136 Q CA 1.558 57.115 55.803 -0.408 0.000 0.847 136 Q CB 0.029 28.279 28.738 -0.813 0.000 0.903 136 Q HN 0.274 nan 8.270 nan 0.000 0.433 137 M N -0.807 118.732 119.600 -0.102 0.000 2.099 137 M HA -0.102 4.381 4.480 0.005 0.000 0.262 137 M C 2.102 178.479 176.300 0.128 0.000 1.067 137 M CA 1.029 56.346 55.300 0.028 0.000 1.124 137 M CB -1.039 31.638 32.600 0.130 0.000 1.353 137 M HN 0.113 nan 8.290 nan 0.000 0.410 138 V N -0.419 119.547 119.914 0.085 0.000 2.469 138 V HA -0.298 3.825 4.120 0.005 0.000 0.251 138 V C 2.691 178.829 176.094 0.073 0.000 1.064 138 V CA 1.652 64.009 62.300 0.094 0.000 1.066 138 V CB -1.179 30.678 31.823 0.057 0.000 0.667 138 V HN 0.615 nan 8.190 nan 0.000 0.461 139 C N 0.738 120.049 119.300 0.018 0.000 2.442 139 C HA -0.172 4.290 4.460 0.005 0.000 0.279 139 C C 2.595 177.586 174.990 0.002 0.000 1.237 139 C CA 1.612 60.633 59.018 0.005 0.000 1.722 139 C CB -1.057 26.663 27.740 -0.034 0.000 2.056 139 C HN 0.637 nan 8.230 nan 0.000 0.469 140 D N -0.029 120.334 120.400 -0.062 0.000 2.097 140 D HA -0.089 4.554 4.640 0.005 0.000 0.195 140 D C 1.917 178.131 176.300 -0.143 0.000 0.989 140 D CA 1.519 55.443 54.000 -0.127 0.000 0.827 140 D CB -0.687 39.980 40.800 -0.222 0.000 0.966 140 D HN 0.561 nan 8.370 nan 0.000 0.456 141 F N 0.718 120.706 119.950 0.062 0.000 2.186 141 F HA -0.052 4.477 4.527 0.003 0.000 0.299 141 F C 2.550 178.496 175.800 0.242 0.000 1.090 141 F CA 0.459 58.521 58.000 0.103 0.000 1.307 141 F CB -0.355 38.540 39.000 -0.176 0.000 1.019 141 F HN -0.108 nan 8.300 nan 0.000 0.489 142 M N 0.086 119.853 119.600 0.278 0.000 2.108 142 M HA -0.233 4.250 4.480 0.005 0.000 0.261 142 M C 1.966 178.330 176.300 0.106 0.000 1.066 142 M CA 2.072 57.477 55.300 0.175 0.000 1.107 142 M CB -0.531 32.125 32.600 0.094 0.000 1.356 142 M HN 0.099 nan 8.290 nan 0.000 0.406 143 T N 1.329 115.933 114.554 0.083 0.000 2.746 143 T HA -0.096 4.257 4.350 0.005 0.000 0.267 143 T C 1.750 176.480 174.700 0.049 0.000 1.039 143 T CA 1.701 63.821 62.100 0.032 0.000 1.142 143 T CB -0.371 68.501 68.868 0.006 0.000 0.866 143 T HN 0.419 nan 8.240 nan 0.000 0.444 144 I N 0.936 121.615 120.570 0.180 0.000 2.179 144 I HA -0.200 3.973 4.170 0.005 0.000 0.242 144 I C 2.597 178.858 176.117 0.240 0.000 1.088 144 I CA 1.407 62.909 61.300 0.336 0.000 1.357 144 I CB -0.283 38.075 38.000 0.597 0.000 1.051 144 I HN 0.184 nan 8.210 nan 0.000 0.409 145 K N 1.057 121.505 120.400 0.081 0.000 2.057 145 K HA -0.265 4.058 4.320 0.005 0.000 0.207 145 K C 2.087 178.374 176.600 -0.521 0.000 1.049 145 K CA 1.780 57.700 56.287 -0.613 0.000 0.931 145 K CB -0.124 32.024 32.500 -0.586 0.000 0.714 145 K HN 0.275 nan 8.250 nan 0.000 0.440 146 E N 0.359 120.418 120.200 -0.235 0.000 2.023 146 E HA -0.231 4.122 4.350 0.005 0.000 0.196 146 E C 1.809 178.304 176.600 -0.174 0.000 1.003 146 E CA 1.381 57.671 56.400 -0.183 0.000 0.809 146 E CB 0.138 29.773 29.700 -0.108 0.000 0.755 146 E HN 0.154 nan 8.360 nan 0.000 0.449 147 K N 0.111 120.405 120.400 -0.177 0.000 2.009 147 K HA -0.165 4.158 4.320 0.005 0.000 0.210 147 K C 2.108 178.553 176.600 -0.259 0.000 1.049 147 K CA 1.446 57.578 56.287 -0.257 0.000 0.929 147 K CB -0.817 31.448 32.500 -0.393 0.000 0.714 147 K HN 0.246 nan 8.250 nan 0.000 0.440 148 F N 1.409 121.319 119.950 -0.068 0.000 2.234 148 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 148 F C 2.564 178.352 175.800 -0.020 0.000 1.087 148 F CA 1.067 59.070 58.000 0.005 0.000 1.340 148 F CB -0.471 38.615 39.000 0.144 0.000 1.031 148 F HN 0.039 nan 8.300 nan 0.000 0.500 149 T N -0.351 114.189 114.554 -0.024 0.000 2.788 149 T HA -0.164 4.189 4.350 0.005 0.000 0.268 149 T C 2.196 176.891 174.700 -0.009 0.000 1.044 149 T CA 1.227 63.299 62.100 -0.047 0.000 1.139 149 T CB -0.399 68.334 68.868 -0.226 0.000 0.867 149 T HN 0.318 nan 8.240 nan 0.000 0.454 150 A N 1.101 123.897 122.820 -0.040 0.000 1.970 150 A HA 0.390 4.713 4.320 0.005 0.000 0.216 150 A C 2.433 180.014 177.584 -0.006 0.000 1.170 150 A CA 1.268 53.286 52.037 -0.033 0.000 0.645 150 A CB -0.699 18.266 19.000 -0.058 0.000 0.816 150 A HN 0.467 nan 8.150 nan 0.000 0.447 151 A N -1.246 121.580 122.820 0.009 0.000 2.239 151 A HA 0.376 4.698 4.320 0.005 0.000 0.209 151 A C 1.788 179.420 177.584 0.079 0.000 1.171 151 A CA 1.189 53.251 52.037 0.042 0.000 0.768 151 A CB -1.169 17.862 19.000 0.053 0.000 0.790 151 A HN 1.843 nan 8.150 nan 0.000 0.478 152 G N -0.565 108.286 108.800 0.086 0.000 2.198 152 G HA2 -0.236 3.726 3.960 0.005 0.000 0.260 152 G HA3 -0.236 3.726 3.960 0.005 0.000 0.260 152 G C 0.235 175.208 174.900 0.122 0.000 1.025 152 G CA 0.514 45.669 45.100 0.091 0.000 0.769 152 G HN 0.538 nan 8.290 nan 0.000 0.507 153 E N -1.115 119.202 120.200 0.195 0.000 2.437 153 E HA 0.261 4.614 4.350 0.005 0.000 0.195 153 E C 0.420 177.135 176.600 0.193 0.000 1.029 153 E CA -0.433 56.085 56.400 0.197 0.000 0.948 153 E CB 0.167 30.061 29.700 0.324 0.000 1.082 153 E HN 0.492 nan 8.360 nan 0.000 0.456 154 F N 0.502 120.454 119.950 0.002 0.000 2.735 154 F HA 0.200 4.729 4.527 0.003 0.000 0.304 154 F C 1.598 177.356 175.800 -0.070 0.000 1.119 154 F CA -0.080 57.883 58.000 -0.063 0.000 1.280 154 F CB 0.450 39.413 39.000 -0.061 0.000 0.994 154 F HN -0.179 nan 8.300 nan 0.000 0.520 155 S N 0.148 115.828 115.700 -0.034 0.000 2.383 155 S HA -0.216 4.257 4.470 0.005 0.000 0.229 155 S C 1.710 176.205 174.600 -0.174 0.000 1.030 155 S CA 1.476 59.632 58.200 -0.073 0.000 1.002 155 S CB -0.249 62.928 63.200 -0.039 0.000 0.829 155 S HN 0.420 nan 8.310 nan 0.000 0.467 156 N N 0.858 119.411 118.700 -0.244 0.000 2.313 156 N HA 0.206 4.949 4.740 0.005 0.000 0.207 156 N C 0.805 176.031 175.510 -0.473 0.000 1.141 156 N CA 0.561 53.447 53.050 -0.274 0.000 0.830 156 N CB -0.321 38.055 38.487 -0.186 0.000 1.008 156 N HN 0.378 nan 8.380 nan 0.000 0.481 157 G N 0.591 108.855 108.800 -0.892 0.000 2.578 157 G HA2 -0.361 3.602 3.960 0.005 0.000 0.275 157 G HA3 -0.361 3.602 3.960 0.005 0.000 0.275 157 G C 0.742 174.801 174.900 -1.400 0.000 1.271 157 G CA 0.272 44.456 45.100 -1.527 0.000 0.941 157 G HN 0.293 nan 8.290 nan 0.000 0.564 158 F N 1.418 121.033 119.950 -0.557 0.000 2.293 158 F HA 0.000 4.530 4.527 0.004 0.000 0.300 158 F C 2.854 178.562 175.800 -0.154 0.000 1.086 158 F CA 1.570 59.486 58.000 -0.141 0.000 1.375 158 F CB -0.059 38.951 39.000 0.017 0.000 1.045 158 F HN 0.216 nan 8.300 nan 0.000 0.516 159 K N 0.126 120.503 120.400 -0.038 0.000 2.113 159 K HA -0.147 4.176 4.320 0.005 0.000 0.208 159 K C 2.226 178.794 176.600 -0.054 0.000 1.047 159 K CA 1.472 57.736 56.287 -0.037 0.000 0.928 159 K CB -1.213 31.247 32.500 -0.066 0.000 0.716 159 K HN 0.391 nan 8.250 nan 0.000 0.446 160 G N 0.760 109.483 108.800 -0.127 0.000 2.838 160 G HA2 0.044 4.007 3.960 0.005 0.000 0.210 160 G HA3 0.044 4.007 3.960 0.005 0.000 0.210 160 G C 0.507 175.331 174.900 -0.127 0.000 1.153 160 G CA -0.285 44.742 45.100 -0.123 0.000 0.778 160 G HN 0.040 nan 8.290 nan 0.000 0.539 161 I N 1.695 122.196 120.570 -0.116 0.000 2.363 161 I HA 0.254 4.427 4.170 0.005 0.000 0.292 161 I C -0.318 175.813 176.117 0.023 0.000 1.075 161 I CA -0.998 60.229 61.300 -0.121 0.000 1.333 161 I CB 0.610 38.572 38.000 -0.063 0.000 1.415 161 I HN -0.082 nan 8.210 nan 0.000 0.502 162 K N 6.392 126.785 120.400 -0.012 0.000 2.276 162 K HA 0.346 4.668 4.320 0.005 0.000 0.283 162 K C -0.593 176.042 176.600 0.059 0.000 1.044 162 K CA -0.028 56.255 56.287 -0.007 0.000 0.944 162 K CB 0.784 33.224 32.500 -0.099 0.000 1.012 162 K HN 0.374 nan 8.250 nan 0.000 0.472 163 F N 1.866 121.784 119.950 -0.053 0.000 2.495 163 F HA 0.643 5.174 4.527 0.006 0.000 0.327 163 F C -0.902 174.892 175.800 -0.010 0.000 1.103 163 F CA -0.658 57.364 58.000 0.036 0.000 0.949 163 F CB 1.251 40.331 39.000 0.134 0.000 1.142 163 F HN 0.545 nan 8.300 nan 0.000 0.457 164 A N 5.371 127.857 122.820 -0.557 0.000 2.371 164 A HA 0.546 4.869 4.320 0.005 0.000 0.311 164 A C -2.330 175.042 177.584 -0.353 0.000 1.068 164 A CA -0.543 51.338 52.037 -0.260 0.000 0.744 164 A CB 0.749 19.665 19.000 -0.141 0.000 1.239 164 A HN 0.834 nan 8.150 nan 0.000 0.435 165 Y N 1.326 121.617 120.300 -0.015 0.000 2.341 165 Y HA 0.556 5.109 4.550 0.006 0.000 0.337 165 Y C -0.469 175.530 175.900 0.166 0.000 1.014 165 Y CA -0.547 57.612 58.100 0.098 0.000 1.111 165 Y CB 1.236 39.828 38.460 0.220 0.000 1.194 165 Y HN 0.732 nan 8.280 nan 0.000 0.462 166 c N 5.036 123.240 118.600 -0.660 0.000 2.417 166 c HA 0.935 5.508 4.570 0.005 0.000 0.324 166 c C 0.539 174.472 174.090 -0.261 0.000 1.240 166 c CA 0.386 56.608 56.329 -0.178 0.000 1.632 166 c CB 0.479 43.022 42.510 0.055 0.000 2.241 166 c HN 1.226 nan 8.230 nan 0.000 0.499 167 G N 2.768 111.646 108.800 0.130 0.000 2.306 167 G HA2 0.057 4.020 3.960 0.005 0.000 0.262 167 G HA3 0.057 4.020 3.960 0.005 0.000 0.262 167 G C -1.169 173.892 174.900 0.268 0.000 1.263 167 G CA -0.529 44.743 45.100 0.287 0.000 1.088 167 G HN 0.662 nan 8.290 nan 0.000 0.489 168 D N 0.424 121.021 120.400 0.327 0.000 2.389 168 D HA 0.472 5.115 4.640 0.005 0.000 0.263 168 D C 1.152 177.627 176.300 0.291 0.000 1.255 168 D CA 0.849 55.029 54.000 0.300 0.000 0.914 168 D CB 0.607 41.567 40.800 0.266 0.000 1.116 168 D HN 0.354 nan 8.370 nan 0.000 0.502 169 S N 3.107 118.927 115.700 0.200 0.000 2.578 169 S HA 0.112 4.584 4.470 0.005 0.000 0.231 169 S C 0.800 175.426 174.600 0.044 0.000 0.994 169 S CA -0.480 57.785 58.200 0.110 0.000 0.956 169 S CB 0.010 63.338 63.200 0.213 0.000 0.870 169 S HN 0.580 nan 8.310 nan 0.000 0.494 170 M N 3.780 123.381 119.600 0.002 0.000 2.852 170 M HA 0.326 4.808 4.480 0.005 0.000 0.321 170 M C -0.918 175.203 176.300 -0.297 0.000 1.337 170 M CA -0.049 55.237 55.300 -0.023 0.000 1.406 170 M CB -0.236 32.357 32.600 -0.012 0.000 1.152 170 M HN 0.031 nan 8.290 nan 0.000 0.508 171 N N 2.275 120.500 118.700 -0.792 0.000 2.493 171 N HA 0.109 4.851 4.740 0.005 0.000 0.279 171 N C 0.043 174.948 175.510 -1.009 0.000 1.082 171 N CA -0.410 52.254 53.050 -0.643 0.000 0.963 171 N CB 0.931 39.221 38.487 -0.328 0.000 1.627 171 N HN 0.655 nan 8.380 nan 0.000 0.499 172 N N 2.459 120.791 118.700 -0.613 0.000 2.205 172 N HA -0.131 4.612 4.740 0.005 0.000 0.186 172 N C 1.007 176.376 175.510 -0.236 0.000 1.015 172 N CA 1.343 54.165 53.050 -0.380 0.000 0.862 172 N CB -0.156 38.267 38.487 -0.107 0.000 0.986 172 N HN 0.247 nan 8.380 nan 0.000 0.429 173 V N 1.414 121.208 119.914 -0.199 0.000 2.323 173 V HA -0.167 3.956 4.120 0.005 0.000 0.244 173 V C 2.458 178.393 176.094 -0.265 0.000 1.041 173 V CA 2.129 64.359 62.300 -0.116 0.000 1.025 173 V CB -0.902 30.940 31.823 0.031 0.000 0.656 173 V HN 0.431 nan 8.190 nan 0.000 0.451 174 T N -0.811 113.462 114.554 -0.469 0.000 2.708 174 T HA -0.224 4.128 4.350 0.005 0.000 0.266 174 T C 1.708 176.320 174.700 -0.147 0.000 1.037 174 T CA 1.925 63.697 62.100 -0.548 0.000 1.146 174 T CB -0.514 67.927 68.868 -0.713 0.000 0.865 174 T HN 0.511 nan 8.240 nan 0.000 0.435 175 Y N 1.365 121.529 120.300 -0.226 0.000 2.069 175 Y HA -0.237 4.316 4.550 0.004 0.000 0.278 175 Y C 2.758 178.529 175.900 -0.215 0.000 1.175 175 Y CA 0.733 58.700 58.100 -0.222 0.000 1.134 175 Y CB -0.287 37.989 38.460 -0.306 0.000 0.965 175 Y HN 0.170 nan 8.280 nan 0.000 0.498 176 D N -0.262 120.124 120.400 -0.022 0.000 2.224 176 D HA -0.095 4.548 4.640 0.005 0.000 0.205 176 D C 1.939 178.215 176.300 -0.041 0.000 0.965 176 D CA 0.462 54.434 54.000 -0.048 0.000 0.852 176 D CB -0.040 40.747 40.800 -0.023 0.000 0.947 176 D HN 0.087 nan 8.370 nan 0.000 0.494 177 L N 0.154 121.316 121.223 -0.101 0.000 2.027 177 L HA -0.026 4.316 4.340 0.005 0.000 0.206 177 L C 2.319 179.138 176.870 -0.084 0.000 1.074 177 L CA 1.307 56.061 54.840 -0.144 0.000 0.745 177 L CB -0.906 40.964 42.059 -0.314 0.000 0.898 177 L HN 0.124 nan 8.230 nan 0.000 0.433 178 M N -1.216 118.352 119.600 -0.053 0.000 2.080 178 M HA -0.259 4.224 4.480 0.005 0.000 0.260 178 M C 2.329 178.594 176.300 -0.059 0.000 1.068 178 M CA 1.720 57.008 55.300 -0.020 0.000 1.109 178 M CB -0.411 32.198 32.600 0.016 0.000 1.342 178 M HN 0.124 nan 8.290 nan 0.000 0.405 179 R N -0.023 120.432 120.500 -0.074 0.000 2.081 179 R HA -0.096 4.247 4.340 0.005 0.000 0.235 179 R C 2.461 178.661 176.300 -0.166 0.000 1.131 179 R CA 1.444 57.483 56.100 -0.101 0.000 0.960 179 R CB -0.935 29.308 30.300 -0.095 0.000 0.856 179 R HN 0.532 nan 8.270 nan 0.000 0.436 180 G N 0.501 109.191 108.800 -0.183 0.000 2.421 180 G HA2 -0.277 3.685 3.960 0.005 0.000 0.216 180 G HA3 -0.277 3.685 3.960 0.005 0.000 0.216 180 G C 1.506 175.977 174.900 -0.715 0.000 1.171 180 G CA 0.971 45.761 45.100 -0.516 0.000 0.775 180 G HN 0.341 nan 8.290 nan 0.000 0.543 181 c N 0.871 119.224 118.600 -0.412 0.000 2.413 181 c HA 0.109 4.681 4.570 0.005 0.000 0.277 181 c C 3.568 177.529 174.090 -0.216 0.000 1.228 181 c CA 1.050 57.203 56.329 -0.293 0.000 1.731 181 c CB -1.023 41.417 42.510 -0.117 0.000 2.042 181 c HN 0.583 nan 8.230 nan 0.000 0.468 182 A N -0.056 122.674 122.820 -0.150 0.000 1.892 182 A HA -0.178 4.144 4.320 0.005 0.000 0.218 182 A C 2.009 179.514 177.584 -0.133 0.000 1.188 182 A CA 1.713 53.692 52.037 -0.096 0.000 0.631 182 A CB -0.712 18.250 19.000 -0.064 0.000 0.822 182 A HN 0.463 nan 8.150 nan 0.000 0.447 183 L N -0.692 120.405 121.223 -0.211 0.000 2.046 183 L HA -0.075 4.267 4.340 0.005 0.000 0.208 183 L C 2.247 178.948 176.870 -0.282 0.000 1.077 183 L CA 1.617 56.301 54.840 -0.259 0.000 0.747 183 L CB -0.671 41.200 42.059 -0.312 0.000 0.896 183 L HN 0.414 nan 8.230 nan 0.000 0.432 184 L N -1.458 119.545 121.223 -0.366 0.000 2.567 184 L HA 0.226 4.568 4.340 0.005 0.000 0.225 184 L C 1.193 177.970 176.870 -0.155 0.000 1.119 184 L CA 0.539 55.171 54.840 -0.347 0.000 0.871 184 L CB -0.317 41.317 42.059 -0.708 0.000 1.036 184 L HN 0.477 nan 8.230 nan 0.000 0.459 185 G N 0.696 109.423 108.800 -0.121 0.000 2.204 185 G HA2 -0.272 3.691 3.960 0.005 0.000 0.244 185 G HA3 -0.272 3.691 3.960 0.005 0.000 0.244 185 G C -0.011 174.884 174.900 -0.008 0.000 1.062 185 G CA -0.148 44.926 45.100 -0.043 0.000 0.798 185 G HN 0.201 nan 8.290 nan 0.000 0.496 186 M N -0.132 119.459 119.600 -0.014 0.000 2.367 186 M HA 0.452 4.935 4.480 0.005 0.000 0.339 186 M C 0.523 176.871 176.300 0.079 0.000 1.177 186 M CA -0.666 54.663 55.300 0.048 0.000 1.068 186 M CB 1.265 33.909 32.600 0.073 0.000 1.602 186 M HN 0.263 nan 8.290 nan 0.000 0.457 187 E N 1.262 121.528 120.200 0.109 0.000 2.265 187 E HA 0.128 4.481 4.350 0.005 0.000 0.272 187 E C -1.624 175.104 176.600 0.213 0.000 1.067 187 E CA -0.123 56.374 56.400 0.163 0.000 0.900 187 E CB 0.519 30.311 29.700 0.152 0.000 1.017 187 E HN 0.595 nan 8.360 nan 0.000 0.431 188 c N 6.303 125.077 118.600 0.290 0.000 2.322 188 c HA 0.422 4.995 4.570 0.005 0.000 0.324 188 c C -1.193 173.219 174.090 0.537 0.000 1.284 188 c CA -0.647 55.908 56.329 0.376 0.000 1.606 188 c CB -0.154 42.516 42.510 0.266 0.000 2.251 188 c HN 0.759 nan 8.230 nan 0.000 0.502 189 H N 2.797 122.050 119.070 0.306 0.000 2.476 189 H HA 0.472 5.030 4.556 0.003 0.000 0.328 189 H C -0.393 175.125 175.328 0.316 0.000 1.073 189 H CA -0.417 55.814 56.048 0.305 0.000 1.229 189 H CB 1.321 31.155 29.762 0.119 0.000 1.432 189 H HN 0.366 nan 8.280 nan 0.000 0.477 190 V N 3.619 123.801 119.914 0.447 0.000 2.333 190 V HA 0.134 4.257 4.120 0.005 0.000 0.274 190 V C 0.003 176.318 176.094 0.369 0.000 1.028 190 V CA -0.557 61.980 62.300 0.394 0.000 0.851 190 V CB 0.593 32.601 31.823 0.308 0.000 1.000 190 V HN 0.853 nan 8.190 nan 0.000 0.456 191 C N 6.015 125.533 119.300 0.363 0.000 2.203 191 C HA 0.639 5.102 4.460 0.005 0.000 0.325 191 C C 0.680 175.750 174.990 0.134 0.000 1.156 191 C CA -0.943 58.303 59.018 0.380 0.000 1.597 191 C CB -1.396 26.588 27.740 0.407 0.000 2.148 191 C HN 1.041 nan 8.230 nan 0.000 0.472 192 C N 2.313 121.570 119.300 -0.071 0.000 3.080 192 C HA 0.798 5.261 4.460 0.005 0.000 0.307 192 C C -3.190 171.349 174.990 -0.752 0.000 1.311 192 C CA -2.512 56.177 59.018 -0.549 0.000 1.533 192 C CB 1.089 28.820 27.740 -0.015 0.000 1.970 192 C HN 0.476 nan 8.230 nan 0.000 0.467 193 P HA 0.124 nan 4.420 nan 0.000 0.267 193 P C -0.387 176.800 177.300 -0.188 0.000 1.205 193 P CA 0.556 63.464 63.100 -0.320 0.000 0.765 193 P CB 0.337 31.813 31.700 -0.375 0.000 0.828 194 D N 3.068 123.251 120.400 -0.362 0.000 2.542 194 D HA -0.075 4.567 4.640 0.005 0.000 0.242 194 D C -0.627 175.558 176.300 -0.192 0.000 1.207 194 D CA 0.846 54.412 54.000 -0.722 0.000 1.172 194 D CB -0.999 39.404 40.800 -0.661 0.000 1.126 194 D HN 0.288 nan 8.370 nan 0.000 0.500 195 H N 2.861 121.848 119.070 -0.138 0.000 3.128 195 H HA 0.080 4.638 4.556 0.004 0.000 0.336 195 H C 0.736 176.137 175.328 0.122 0.000 1.026 195 H CA -0.475 55.592 56.048 0.033 0.000 1.376 195 H CB 1.174 30.996 29.762 0.100 0.000 1.882 195 H HN 0.052 nan 8.280 nan 0.000 0.479 196 K N 2.027 122.545 120.400 0.198 0.000 2.144 196 K HA -0.160 4.163 4.320 0.005 0.000 0.209 196 K C 0.317 177.059 176.600 0.236 0.000 1.047 196 K CA 1.623 58.014 56.287 0.174 0.000 0.927 196 K CB 0.192 32.727 32.500 0.058 0.000 0.716 196 K HN 0.497 nan 8.250 nan 0.000 0.454 197 D N -0.718 119.925 120.400 0.406 0.000 2.363 197 D HA -0.022 4.620 4.640 0.005 0.000 0.226 197 D C 0.672 176.688 176.300 -0.474 0.000 1.020 197 D CA 0.686 54.630 54.000 -0.094 0.000 0.892 197 D CB 0.012 40.618 40.800 -0.322 0.000 0.900 197 D HN 0.207 nan 8.370 nan 0.000 0.531 198 F N 0.109 120.075 119.950 0.027 0.000 2.781 198 F HA 0.263 4.793 4.527 0.005 0.000 0.322 198 F C 0.673 176.489 175.800 0.028 0.000 1.108 198 F CA -0.442 57.537 58.000 -0.035 0.000 1.179 198 F CB 0.652 39.562 39.000 -0.149 0.000 1.072 198 F HN -0.389 nan 8.300 nan 0.000 0.545 199 K N 1.147 121.668 120.400 0.201 0.000 2.123 199 K HA 0.450 4.772 4.320 0.005 0.000 0.248 199 K C -2.629 174.092 176.600 0.201 0.000 0.969 199 K CA -1.955 54.455 56.287 0.205 0.000 0.882 199 K CB 0.695 33.322 32.500 0.211 0.000 1.080 199 K HN -0.276 nan 8.250 nan 0.000 0.441 200 P HA -0.015 nan 4.420 nan 0.000 0.268 200 P C -0.472 176.908 177.300 0.133 0.000 1.208 200 P CA -0.177 63.081 63.100 0.262 0.000 0.777 200 P CB 0.356 32.157 31.700 0.169 0.000 0.875 201 I N 2.172 122.754 120.570 0.020 0.000 2.519 201 I HA 0.063 4.235 4.170 0.005 0.000 0.287 201 I C 1.830 177.902 176.117 -0.075 0.000 1.047 201 I CA 0.120 61.400 61.300 -0.034 0.000 1.381 201 I CB 0.637 38.604 38.000 -0.055 0.000 1.417 201 I HN 0.336 nan 8.210 nan 0.000 0.540 202 K N 4.439 124.824 120.400 -0.026 0.000 2.160 202 K HA -0.255 4.067 4.320 0.005 0.000 0.206 202 K C 1.692 178.266 176.600 -0.043 0.000 1.047 202 K CA 2.136 58.408 56.287 -0.024 0.000 0.930 202 K CB -0.039 32.457 32.500 -0.006 0.000 0.720 202 K HN 0.753 nan 8.250 nan 0.000 0.450 203 E N -0.315 119.856 120.200 -0.049 0.000 2.118 203 E HA -0.177 4.176 4.350 0.005 0.000 0.195 203 E C 1.608 178.169 176.600 -0.066 0.000 0.992 203 E CA 1.624 58.004 56.400 -0.034 0.000 0.804 203 E CB -0.195 29.505 29.700 0.001 0.000 0.741 203 E HN 0.118 nan 8.360 nan 0.000 0.458 204 V N 1.053 120.866 119.914 -0.168 0.000 2.407 204 V HA -0.163 3.960 4.120 0.005 0.000 0.245 204 V C 2.421 178.429 176.094 -0.142 0.000 1.041 204 V CA 1.517 63.662 62.300 -0.259 0.000 1.040 204 V CB -0.403 31.036 31.823 -0.640 0.000 0.671 204 V HN 0.309 nan 8.190 nan 0.000 0.455 205 I N 0.448 120.958 120.570 -0.099 0.000 2.127 205 I HA -0.274 3.898 4.170 0.005 0.000 0.241 205 I C 2.300 178.398 176.117 -0.031 0.000 1.075 205 I CA 1.812 63.087 61.300 -0.042 0.000 1.334 205 I CB -0.636 37.353 38.000 -0.019 0.000 1.040 205 I HN 0.297 nan 8.210 nan 0.000 0.405 206 D N 0.618 120.999 120.400 -0.031 0.000 2.104 206 D HA -0.248 4.395 4.640 0.005 0.000 0.194 206 D C 2.004 178.294 176.300 -0.017 0.000 0.994 206 D CA 1.479 55.467 54.000 -0.019 0.000 0.830 206 D CB -0.394 40.396 40.800 -0.015 0.000 0.959 206 D HN 0.451 nan 8.370 nan 0.000 0.452 207 E N 0.000 120.186 120.200 -0.023 0.000 2.070 207 E HA -0.215 4.138 4.350 0.005 0.000 0.197 207 E C 1.934 178.525 176.600 -0.016 0.000 1.004 207 E CA 1.552 57.942 56.400 -0.016 0.000 0.805 207 E CB -0.078 29.607 29.700 -0.024 0.000 0.744 207 E HN 0.236 nan 8.360 nan 0.000 0.451 208 C N 0.898 120.180 119.300 -0.029 0.000 2.446 208 C HA -0.045 4.418 4.460 0.005 0.000 0.277 208 C C 2.413 177.401 174.990 -0.004 0.000 1.275 208 C CA 0.832 59.838 59.018 -0.021 0.000 1.727 208 C CB -0.885 26.841 27.740 -0.024 0.000 2.010 208 C HN 0.525 nan 8.230 nan 0.000 0.486 209 E N 0.499 120.697 120.200 -0.003 0.000 2.152 209 E HA -0.201 4.152 4.350 0.005 0.000 0.192 209 E C 2.132 178.734 176.600 0.003 0.000 0.983 209 E CA 0.722 57.123 56.400 0.002 0.000 0.818 209 E CB -0.265 29.436 29.700 0.000 0.000 0.758 209 E HN 0.690 nan 8.360 nan 0.000 0.467 210 E N 1.161 121.361 120.200 -0.000 0.000 2.110 210 E HA -0.202 4.151 4.350 0.005 0.000 0.193 210 E C 2.246 178.852 176.600 0.010 0.000 0.988 210 E CA 1.115 57.513 56.400 -0.002 0.000 0.804 210 E CB -0.049 29.648 29.700 -0.005 0.000 0.745 210 E HN 0.273 nan 8.360 nan 0.000 0.458 211 I N 0.040 120.632 120.570 0.037 0.000 2.353 211 I HA -0.152 4.021 4.170 0.005 0.000 0.248 211 I C 2.248 178.449 176.117 0.140 0.000 1.119 211 I CA 1.098 62.466 61.300 0.113 0.000 1.417 211 I CB -0.409 37.663 38.000 0.119 0.000 1.078 211 I HN 0.227 nan 8.210 nan 0.000 0.421 212 I N 0.984 121.592 120.570 0.063 0.000 2.226 212 I HA -0.209 3.963 4.170 0.005 0.000 0.245 212 I C 2.447 178.588 176.117 0.040 0.000 1.100 212 I CA 1.702 63.033 61.300 0.052 0.000 1.374 212 I CB -0.402 37.613 38.000 0.024 0.000 1.057 212 I HN 0.341 nan 8.210 nan 0.000 0.413 213 A N 1.510 124.339 122.820 0.015 0.000 1.883 213 A HA -0.296 4.027 4.320 0.005 0.000 0.217 213 A C 2.477 180.040 177.584 -0.036 0.000 1.186 213 A CA 2.208 54.240 52.037 -0.008 0.000 0.624 213 A CB -0.718 18.273 19.000 -0.015 0.000 0.822 213 A HN 0.591 nan 8.150 nan 0.000 0.444 214 K N -1.321 119.032 120.400 -0.079 0.000 2.103 214 K HA -0.160 4.162 4.320 0.005 0.000 0.204 214 K C 1.388 177.806 176.600 -0.302 0.000 1.052 214 K CA 1.649 57.808 56.287 -0.214 0.000 0.945 214 K CB -0.208 32.099 32.500 -0.322 0.000 0.722 214 K HN 0.664 nan 8.250 nan 0.000 0.443 215 H N -1.095 117.966 119.070 -0.016 0.000 2.551 215 H HA 0.250 4.809 4.556 0.005 0.000 0.271 215 H C 0.461 175.779 175.328 -0.015 0.000 0.984 215 H CA 0.401 56.439 56.048 -0.016 0.000 1.164 215 H CB 0.959 30.707 29.762 -0.023 0.000 1.437 215 H HN 0.446 nan 8.280 nan 0.000 0.550 216 G N 1.725 110.565 108.800 0.066 0.000 2.393 216 G HA2 -0.369 3.593 3.960 0.005 0.000 0.299 216 G HA3 -0.369 3.593 3.960 0.005 0.000 0.299 216 G C 1.347 176.274 174.900 0.046 0.000 0.990 216 G CA 0.886 46.011 45.100 0.041 0.000 1.118 216 G HN 0.585 nan 8.290 nan 0.000 0.513 217 T N -3.228 111.356 114.554 0.050 0.000 2.985 217 T HA 0.335 4.687 4.350 0.005 0.000 0.266 217 T C 2.459 177.164 174.700 0.009 0.000 1.076 217 T CA 1.549 63.662 62.100 0.021 0.000 1.135 217 T CB 0.032 68.898 68.868 -0.004 0.000 0.890 217 T HN 2.234 nan 8.240 nan 0.000 0.480 218 G N 0.747 109.556 108.800 0.015 0.000 2.159 218 G HA2 -0.066 3.897 3.960 0.005 0.000 0.256 218 G HA3 -0.066 3.897 3.960 0.005 0.000 0.256 218 G C 0.434 175.346 174.900 0.019 0.000 0.977 218 G CA 0.014 45.123 45.100 0.015 0.000 0.652 218 G HN 1.040 nan 8.290 nan 0.000 0.531 219 G N -0.324 108.485 108.800 0.014 0.000 2.572 219 G HA2 0.723 4.685 3.960 0.005 0.000 0.261 219 G HA3 0.723 4.685 3.960 0.005 0.000 0.261 219 G C 0.263 175.187 174.900 0.041 0.000 1.197 219 G CA 0.936 46.049 45.100 0.020 0.000 0.870 219 G HN 1.786 nan 8.290 nan 0.000 0.548 220 S N -0.861 114.880 115.700 0.068 0.000 2.579 220 S HA 0.662 5.135 4.470 0.005 0.000 0.272 220 S C -1.141 173.530 174.600 0.118 0.000 1.141 220 S CA -0.921 57.329 58.200 0.084 0.000 0.843 220 S CB 1.988 65.248 63.200 0.099 0.000 1.122 220 S HN 0.445 nan 8.310 nan 0.000 0.468 221 I N 1.824 122.455 120.570 0.102 0.000 2.436 221 I HA 0.503 4.676 4.170 0.005 0.000 0.289 221 I C -0.470 175.710 176.117 0.104 0.000 1.010 221 I CA -0.538 60.835 61.300 0.121 0.000 1.098 221 I CB 1.548 39.591 38.000 0.073 0.000 1.266 221 I HN 0.793 nan 8.210 nan 0.000 0.434 222 K N 6.853 127.346 120.400 0.155 0.000 2.427 222 K HA 0.674 4.996 4.320 0.005 0.000 0.252 222 K C -1.030 175.614 176.600 0.074 0.000 0.931 222 K CA -0.695 55.613 56.287 0.036 0.000 0.793 222 K CB 2.969 35.452 32.500 -0.029 0.000 1.211 222 K HN 0.389 nan 8.250 nan 0.000 0.426 223 I N 3.293 123.802 120.570 -0.102 0.000 2.330 223 I HA 0.314 4.486 4.170 0.005 0.000 0.289 223 I C -0.851 175.082 176.117 -0.307 0.000 1.001 223 I CA -0.643 60.610 61.300 -0.078 0.000 1.193 223 I CB 0.492 38.437 38.000 -0.092 0.000 1.345 223 I HN 0.382 nan 8.210 nan 0.000 0.461 224 F N 3.882 123.743 119.950 -0.150 0.000 2.458 224 F HA 0.361 4.892 4.527 0.007 0.000 0.330 224 F C 0.902 176.649 175.800 -0.089 0.000 1.082 224 F CA -0.345 57.585 58.000 -0.116 0.000 0.995 224 F CB 1.097 40.120 39.000 0.038 0.000 1.170 224 F HN 0.424 nan 8.300 nan 0.000 0.478 225 H N -0.353 118.932 119.070 0.358 0.000 2.486 225 H HA 0.220 4.779 4.556 0.005 0.000 0.284 225 H C -1.042 174.588 175.328 0.502 0.000 1.103 225 H CA -0.219 56.071 56.048 0.403 0.000 1.089 225 H CB 0.492 30.394 29.762 0.233 0.000 1.603 225 H HN 0.488 nan 8.280 nan 0.000 0.557 226 D N -0.432 120.271 120.400 0.506 0.000 2.478 226 D HA 0.078 4.720 4.640 0.005 0.000 0.240 226 D C 0.403 176.799 176.300 0.160 0.000 1.364 226 D CA -0.359 53.757 54.000 0.193 0.000 0.987 226 D CB 0.621 41.517 40.800 0.159 0.000 1.328 226 D HN 0.174 nan 8.370 nan 0.000 0.584 227 c N 4.287 122.869 118.600 -0.030 0.000 2.413 227 c HA -0.064 4.509 4.570 0.005 0.000 0.277 227 c C 2.199 176.275 174.090 -0.023 0.000 1.265 227 c CA 0.895 57.261 56.329 0.062 0.000 1.752 227 c CB -0.664 41.841 42.510 -0.008 0.000 1.998 227 c HN 0.668 nan 8.230 nan 0.000 0.489 228 K N 0.221 120.583 120.400 -0.062 0.000 2.057 228 K HA -0.090 4.233 4.320 0.005 0.000 0.206 228 K C 2.309 178.880 176.600 -0.048 0.000 1.050 228 K CA 1.278 57.534 56.287 -0.051 0.000 0.935 228 K CB -0.055 32.416 32.500 -0.048 0.000 0.715 228 K HN 0.507 nan 8.250 nan 0.000 0.439 229 K N -0.421 119.969 120.400 -0.017 0.000 2.097 229 K HA -0.075 4.248 4.320 0.005 0.000 0.205 229 K C 2.210 178.654 176.600 -0.261 0.000 1.050 229 K CA 1.403 57.691 56.287 0.002 0.000 0.938 229 K CB -0.187 32.417 32.500 0.174 0.000 0.718 229 K HN 0.247 nan 8.250 nan 0.000 0.442 230 G N 0.758 109.314 108.800 -0.407 0.000 2.421 230 G HA2 -0.200 3.762 3.960 0.005 0.000 0.217 230 G HA3 -0.200 3.762 3.960 0.005 0.000 0.217 230 G C 1.450 176.124 174.900 -0.378 0.000 1.143 230 G CA 0.562 45.089 45.100 -0.955 0.000 0.784 230 G HN 0.288 nan 8.290 nan 0.000 0.541 231 C N 0.542 119.733 119.300 -0.180 0.000 2.697 231 C HA 0.289 4.752 4.460 0.005 0.000 0.267 231 C C 1.048 175.989 174.990 -0.081 0.000 1.278 231 C CA -1.043 57.913 59.018 -0.105 0.000 1.708 231 C CB -0.769 26.935 27.740 -0.060 0.000 1.860 231 C HN 0.444 nan 8.230 nan 0.000 0.589 232 E N 0.412 120.565 120.200 -0.078 0.000 2.415 232 E HA 0.334 4.687 4.350 0.005 0.000 0.260 232 E C 1.258 177.847 176.600 -0.018 0.000 1.016 232 E CA 0.842 57.223 56.400 -0.033 0.000 0.924 232 E CB 0.134 29.826 29.700 -0.012 0.000 0.961 232 E HN 0.569 nan 8.360 nan 0.000 0.459 233 G N 2.321 111.113 108.800 -0.013 0.000 2.205 233 G HA2 -0.310 3.653 3.960 0.005 0.000 0.261 233 G HA3 -0.310 3.653 3.960 0.005 0.000 0.261 233 G C 0.434 175.317 174.900 -0.027 0.000 0.980 233 G CA 0.272 45.368 45.100 -0.007 0.000 0.632 233 G HN 0.681 nan 8.290 nan 0.000 0.533 234 V N -2.049 117.831 119.914 -0.057 0.000 3.003 234 V HA 0.636 4.759 4.120 0.005 0.000 0.305 234 V C 0.940 177.024 176.094 -0.017 0.000 1.078 234 V CA 0.509 62.756 62.300 -0.088 0.000 1.083 234 V CB 1.417 33.140 31.823 -0.166 0.000 1.039 234 V HN 0.084 nan 8.190 nan 0.000 0.481 235 D N 1.044 121.450 120.400 0.010 0.000 2.392 235 D HA 0.217 4.859 4.640 0.005 0.000 0.206 235 D C 0.055 176.509 176.300 0.257 0.000 1.046 235 D CA 0.743 54.814 54.000 0.119 0.000 0.865 235 D CB 1.313 42.103 40.800 -0.017 0.000 0.969 235 D HN 0.451 nan 8.370 nan 0.000 0.509 236 V N 1.446 121.432 119.914 0.121 0.000 2.686 236 V HA 0.304 4.427 4.120 0.005 0.000 0.306 236 V C -0.377 175.615 176.094 -0.169 0.000 1.065 236 V CA -0.841 61.501 62.300 0.070 0.000 0.894 236 V CB 2.883 34.817 31.823 0.184 0.000 1.004 236 V HN -0.272 nan 8.190 nan 0.000 0.424 237 V N 4.886 124.727 119.914 -0.120 0.000 2.444 237 V HA 0.508 4.630 4.120 0.005 0.000 0.294 237 V C -1.227 174.734 176.094 -0.222 0.000 1.022 237 V CA -0.681 61.532 62.300 -0.146 0.000 0.850 237 V CB 1.622 33.474 31.823 0.049 0.000 0.992 237 V HN 0.777 nan 8.190 nan 0.000 0.426 238 Y N 3.322 123.359 120.300 -0.438 0.000 2.425 238 Y HA 0.756 5.308 4.550 0.003 0.000 0.344 238 Y C -0.018 175.667 175.900 -0.359 0.000 0.969 238 Y CA -0.295 57.568 58.100 -0.394 0.000 1.052 238 Y CB 2.295 40.642 38.460 -0.187 0.000 1.215 238 Y HN 0.673 nan 8.280 nan 0.000 0.451 239 T N 4.462 118.956 114.554 -0.100 0.000 2.841 239 T HA 0.590 4.943 4.350 0.005 0.000 0.296 239 T C -1.889 172.893 174.700 0.136 0.000 1.166 239 T CA -0.422 61.637 62.100 -0.068 0.000 1.007 239 T CB 1.417 70.275 68.868 -0.017 0.000 1.253 239 T HN 0.858 nan 8.240 nan 0.000 0.511 240 D N -0.234 120.315 120.400 0.248 0.000 2.692 240 D HA 0.305 4.948 4.640 0.005 0.000 0.303 240 D C -0.669 175.766 176.300 0.226 0.000 1.278 240 D CA -0.383 53.763 54.000 0.243 0.000 0.852 240 D CB 1.156 42.171 40.800 0.358 0.000 1.375 240 D HN 0.539 nan 8.370 nan 0.000 0.453 241 S N -0.121 115.684 115.700 0.174 0.000 2.575 241 S HA -0.032 4.440 4.470 0.005 0.000 0.295 241 S C 0.476 175.271 174.600 0.325 0.000 1.267 241 S CA -0.170 58.122 58.200 0.153 0.000 1.074 241 S CB -0.208 63.069 63.200 0.128 0.000 0.829 241 S HN 0.436 nan 8.310 nan 0.000 0.497 242 W N 4.154 125.521 121.300 0.112 0.000 2.595 242 W HA 0.101 4.763 4.660 0.003 0.000 0.257 242 W C 1.221 177.798 176.519 0.098 0.000 1.267 242 W CA -0.308 57.108 57.345 0.118 0.000 1.300 242 W CB -1.335 28.189 29.460 0.107 0.000 1.120 242 W HN 0.737 nan 8.180 nan 0.000 0.618 253 E N 1.006 121.233 120.200 0.046 0.000 2.869 253 E HA 0.459 4.812 4.350 0.005 0.000 0.207 253 E C 0.013 176.644 176.600 0.051 0.000 0.986 253 E CA 0.189 56.624 56.400 0.059 0.000 1.131 253 E CB 0.817 30.557 29.700 0.067 0.000 1.098 253 E HN 0.432 nan 8.360 nan 0.000 0.459 254 A N 1.102 123.944 122.820 0.036 0.000 2.359 254 A HA 0.061 4.384 4.320 0.005 0.000 0.240 254 A C 1.563 179.141 177.584 -0.010 0.000 1.306 254 A CA -0.201 51.844 52.037 0.014 0.000 0.898 254 A CB -0.496 18.513 19.000 0.015 0.000 0.956 254 A HN 0.403 nan 8.150 nan 0.000 0.497 255 R N -1.289 119.218 120.500 0.012 0.000 2.241 255 R HA -0.068 4.275 4.340 0.005 0.000 0.224 255 R C 1.083 177.254 176.300 -0.215 0.000 1.101 255 R CA 1.081 57.158 56.100 -0.039 0.000 0.995 255 R CB -0.674 29.693 30.300 0.111 0.000 0.870 255 R HN 0.348 nan 8.270 nan 0.000 0.463 256 L N 1.945 123.099 121.223 -0.116 0.000 2.191 256 L HA -0.145 4.198 4.340 0.005 0.000 0.212 256 L C 2.237 179.019 176.870 -0.146 0.000 1.103 256 L CA 1.824 56.593 54.840 -0.118 0.000 0.769 256 L CB -0.261 41.829 42.059 0.052 0.000 0.908 256 L HN 0.298 nan 8.230 nan 0.000 0.438 257 K N -1.473 118.854 120.400 -0.122 0.000 2.116 257 K HA -0.066 4.257 4.320 0.005 0.000 0.203 257 K C 1.954 178.456 176.600 -0.163 0.000 1.052 257 K CA 1.332 57.559 56.287 -0.100 0.000 0.952 257 K CB -0.858 31.608 32.500 -0.057 0.000 0.729 257 K HN 0.167 nan 8.250 nan 0.000 0.446 258 V N 0.455 120.195 119.914 -0.289 0.000 2.488 258 V HA -0.059 4.063 4.120 0.005 0.000 0.246 258 V C 1.633 177.471 176.094 -0.426 0.000 1.046 258 V CA 1.069 63.122 62.300 -0.412 0.000 1.053 258 V CB -0.172 31.225 31.823 -0.711 0.000 0.679 258 V HN 0.262 nan 8.190 nan 0.000 0.458 259 L N 0.547 121.424 121.223 -0.577 0.000 2.270 259 L HA 0.074 4.417 4.340 0.005 0.000 0.210 259 L C 2.597 179.218 176.870 -0.415 0.000 1.104 259 L CA 2.192 56.594 54.840 -0.729 0.000 0.804 259 L CB -1.490 39.633 42.059 -1.561 0.000 0.937 259 L HN 0.378 nan 8.230 nan 0.000 0.450 260 T N 0.756 115.171 114.554 -0.230 0.000 2.759 260 T HA -0.100 4.252 4.350 0.005 0.000 0.269 260 T C -0.560 174.213 174.700 0.122 0.000 1.042 260 T CA 1.360 63.517 62.100 0.095 0.000 1.140 260 T CB -0.882 68.033 68.868 0.078 0.000 0.864 260 T HN 0.231 nan 8.240 nan 0.000 0.455 261 P HA 0.040 nan 4.420 nan 0.000 0.236 261 P C 0.307 177.370 177.300 -0.394 0.000 1.172 261 P CA 0.797 63.800 63.100 -0.161 0.000 0.759 261 P CB -0.282 31.287 31.700 -0.218 0.000 0.843 262 F N -1.452 118.563 119.950 0.108 0.000 2.668 262 F HA 0.235 4.765 4.527 0.006 0.000 0.301 262 F C 1.172 177.156 175.800 0.307 0.000 1.106 262 F CA -0.585 57.517 58.000 0.169 0.000 1.289 262 F CB -0.081 38.995 39.000 0.128 0.000 1.006 262 F HN -0.169 nan 8.300 nan 0.000 0.535 263 Q N 1.699 121.756 119.800 0.428 0.000 2.311 263 Q HA 0.199 4.542 4.340 0.005 0.000 0.272 263 Q C -0.358 175.704 176.000 0.104 0.000 1.012 263 Q CA -0.143 55.838 55.803 0.297 0.000 0.891 263 Q CB 1.047 29.905 28.738 0.201 0.000 1.201 263 Q HN 0.059 nan 8.270 nan 0.000 0.391 264 V N 6.266 126.205 119.914 0.042 0.000 2.381 264 V HA 0.047 4.170 4.120 0.005 0.000 0.257 264 V C 0.068 176.087 176.094 -0.124 0.000 1.057 264 V CA -0.139 62.150 62.300 -0.019 0.000 1.013 264 V CB -0.180 31.672 31.823 0.048 0.000 1.069 264 V HN 0.867 nan 8.190 nan 0.000 0.484 265 D N 2.519 122.859 120.400 -0.099 0.000 2.595 265 D HA 0.238 4.881 4.640 0.005 0.000 0.268 265 D C 0.642 176.868 176.300 -0.123 0.000 1.181 265 D CA -0.786 53.141 54.000 -0.122 0.000 1.085 265 D CB 0.649 41.400 40.800 -0.082 0.000 1.186 265 D HN 0.133 nan 8.370 nan 0.000 0.621 266 D N -0.736 119.599 120.400 -0.109 0.000 2.144 266 D HA -0.026 4.617 4.640 0.005 0.000 0.200 266 D C 1.859 178.116 176.300 -0.072 0.000 0.978 266 D CA 1.832 55.774 54.000 -0.097 0.000 0.833 266 D CB -0.463 40.288 40.800 -0.083 0.000 0.961 266 D HN 0.502 nan 8.370 nan 0.000 0.470 267 A N 0.386 123.169 122.820 -0.062 0.000 1.968 267 A HA -0.076 4.247 4.320 0.005 0.000 0.217 267 A C 2.460 180.015 177.584 -0.048 0.000 1.169 267 A CA 0.765 52.772 52.037 -0.049 0.000 0.638 267 A CB -0.499 18.474 19.000 -0.046 0.000 0.812 267 A HN 0.123 nan 8.150 nan 0.000 0.446 268 V N -0.004 119.877 119.914 -0.055 0.000 2.270 268 V HA -0.262 3.861 4.120 0.005 0.000 0.245 268 V C 2.655 178.725 176.094 -0.040 0.000 1.043 268 V CA 2.007 64.278 62.300 -0.047 0.000 1.014 268 V CB -0.580 31.219 31.823 -0.041 0.000 0.645 268 V HN 0.502 nan 8.190 nan 0.000 0.447 269 M N -0.111 119.457 119.600 -0.052 0.000 2.213 269 M HA -0.069 4.414 4.480 0.005 0.000 0.263 269 M C 2.312 178.593 176.300 -0.031 0.000 1.062 269 M CA 1.887 57.163 55.300 -0.041 0.000 1.105 269 M CB -1.514 31.043 32.600 -0.072 0.000 1.385 269 M HN 0.403 nan 8.290 nan 0.000 0.417 270 A N 0.340 123.138 122.820 -0.037 0.000 2.178 270 A HA -0.010 4.313 4.320 0.005 0.000 0.218 270 A C 2.047 179.619 177.584 -0.019 0.000 1.157 270 A CA 1.585 53.605 52.037 -0.027 0.000 0.689 270 A CB -0.838 18.144 19.000 -0.030 0.000 0.787 270 A HN 0.437 nan 8.150 nan 0.000 0.465 271 V N -2.617 117.285 119.914 -0.021 0.000 3.647 271 V HA 0.121 4.244 4.120 0.005 0.000 0.279 271 V C 1.051 177.138 176.094 -0.012 0.000 1.314 271 V CA 0.773 63.063 62.300 -0.016 0.000 1.125 271 V CB -1.414 30.396 31.823 -0.021 0.000 0.907 271 V HN 0.530 nan 8.190 nan 0.000 0.434 272 T N -0.110 114.438 114.554 -0.009 0.000 2.770 272 T HA 0.451 4.803 4.350 0.005 0.000 0.281 272 T C 0.604 175.311 174.700 0.012 0.000 0.981 272 T CA 0.468 62.567 62.100 -0.002 0.000 0.955 272 T CB 1.135 70.007 68.868 0.006 0.000 1.060 272 T HN 0.891 nan 8.240 nan 0.000 0.531 273 S N -0.230 115.485 115.700 0.025 0.000 2.580 273 S HA 0.182 4.655 4.470 0.005 0.000 0.266 273 S C 1.065 175.694 174.600 0.047 0.000 1.354 273 S CA -0.473 57.749 58.200 0.036 0.000 1.008 273 S CB 0.417 63.645 63.200 0.047 0.000 0.898 273 S HN 0.775 nan 8.310 nan 0.000 0.555 274 K N 0.913 121.340 120.400 0.045 0.000 2.148 274 K HA -0.027 4.296 4.320 0.005 0.000 0.204 274 K C 2.375 179.015 176.600 0.067 0.000 1.050 274 K CA 1.305 57.618 56.287 0.043 0.000 0.942 274 K CB -0.149 32.372 32.500 0.034 0.000 0.724 274 K HN 0.754 nan 8.250 nan 0.000 0.446 275 R N 0.706 121.271 120.500 0.109 0.000 2.299 275 R HA 0.047 4.389 4.340 0.005 0.000 0.197 275 R C 0.075 176.512 176.300 0.227 0.000 0.971 275 R CA 0.436 56.645 56.100 0.182 0.000 1.030 275 R CB -0.481 29.985 30.300 0.276 0.000 0.932 275 R HN 0.069 nan 8.270 nan 0.000 0.477 276 S N 1.742 117.546 115.700 0.173 0.000 2.560 276 S HA 0.208 4.681 4.470 0.005 0.000 0.276 276 S C 0.725 175.391 174.600 0.111 0.000 1.350 276 S CA -0.378 57.935 58.200 0.188 0.000 1.024 276 S CB 0.469 63.736 63.200 0.111 0.000 0.864 276 S HN 0.431 nan 8.310 nan 0.000 0.536 277 I N -1.709 118.927 120.570 0.110 0.000 3.002 277 I HA 0.839 5.012 4.170 0.005 0.000 0.310 277 I C -1.104 175.055 176.117 0.071 0.000 1.087 277 I CA -1.485 59.825 61.300 0.016 0.000 1.017 277 I CB 1.928 39.842 38.000 -0.144 0.000 1.226 277 I HN 0.645 nan 8.210 nan 0.000 0.443 278 F N 4.757 124.650 119.950 -0.095 0.000 2.482 278 F HA 0.769 5.298 4.527 0.003 0.000 0.331 278 F C -1.112 174.588 175.800 -0.167 0.000 1.115 278 F CA -0.709 57.218 58.000 -0.122 0.000 0.955 278 F CB 1.806 40.727 39.000 -0.132 0.000 1.136 278 F HN 0.451 nan 8.300 nan 0.000 0.452 279 M N 5.099 123.935 119.600 -1.273 0.000 2.591 279 M HA 0.358 4.841 4.480 0.005 0.000 0.306 279 M C -1.506 173.886 176.300 -1.513 0.000 1.190 279 M CA -0.750 53.888 55.300 -1.105 0.000 0.889 279 M CB 2.605 34.770 32.600 -0.726 0.000 1.728 279 M HN 0.741 nan 8.290 nan 0.000 0.458 280 N N 0.147 118.212 118.700 -1.059 0.000 2.537 280 N HA 0.230 4.972 4.740 0.005 0.000 0.281 280 N C 0.293 175.553 175.510 -0.417 0.000 1.097 280 N CA -0.695 51.927 53.050 -0.714 0.000 0.964 280 N CB 1.462 39.742 38.487 -0.345 0.000 1.588 280 N HN 0.933 nan 8.380 nan 0.000 0.511 281 C N 2.943 122.097 119.300 -0.244 0.000 2.449 281 C HA 0.297 4.760 4.460 0.005 0.000 0.283 281 C C 0.910 175.908 174.990 0.013 0.000 1.453 281 C CA -0.346 58.652 59.018 -0.033 0.000 1.779 281 C CB -2.115 25.721 27.740 0.160 0.000 1.779 281 C HN 0.742 nan 8.230 nan 0.000 0.546 282 L N -1.850 119.377 121.223 0.006 0.000 0.584 282 L HA -0.066 4.277 4.340 0.005 0.000 0.356 282 L C -2.219 174.693 176.870 0.070 0.000 0.990 282 L CA -0.197 54.663 54.840 0.035 0.000 1.223 282 L CB -1.262 40.822 42.059 0.041 0.000 0.009 282 L HN 0.094 nan 8.230 nan 0.000 0.091 283 P HA 0.270 nan 4.420 nan 0.000 0.268 283 P C -0.697 176.620 177.300 0.027 0.000 1.204 283 P CA -0.051 63.075 63.100 0.044 0.000 0.768 283 P CB 0.957 32.683 31.700 0.043 0.000 0.842 284 A N 3.261 126.091 122.820 0.015 0.000 2.328 284 A HA 0.487 4.809 4.320 0.005 0.000 0.284 284 A C 0.234 177.801 177.584 -0.028 0.000 1.160 284 A CA -0.209 51.821 52.037 -0.012 0.000 0.818 284 A CB 0.037 19.030 19.000 -0.011 0.000 1.087 284 A HN 0.490 nan 8.150 nan 0.000 0.504 285 T N 3.176 117.689 114.554 -0.068 0.000 2.821 285 T HA 0.271 4.624 4.350 0.005 0.000 0.307 285 T C 1.115 175.735 174.700 -0.133 0.000 1.034 285 T CA -0.370 61.679 62.100 -0.084 0.000 0.953 285 T CB 0.934 69.756 68.868 -0.078 0.000 0.968 285 T HN 0.671 nan 8.240 nan 0.000 0.462 286 R N 1.917 122.356 120.500 -0.101 0.000 2.249 286 R HA 0.004 4.346 4.340 0.005 0.000 0.230 286 R C 1.999 178.214 176.300 -0.142 0.000 1.121 286 R CA 1.059 57.088 56.100 -0.119 0.000 0.997 286 R CB 0.030 30.278 30.300 -0.087 0.000 0.867 286 R HN 0.676 nan 8.270 nan 0.000 0.465 287 G N -1.213 107.504 108.800 -0.138 0.000 3.651 287 G HA2 0.088 4.051 3.960 0.005 0.000 0.279 287 G HA3 0.088 4.051 3.960 0.005 0.000 0.279 287 G C 0.270 175.051 174.900 -0.198 0.000 1.024 287 G CA -0.345 44.673 45.100 -0.135 0.000 0.813 287 G HN 0.203 nan 8.290 nan 0.000 0.518 288 E N 0.810 120.794 120.200 -0.360 0.000 2.587 288 E HA 0.017 4.369 4.350 0.005 0.000 0.260 288 E C 1.848 177.554 176.600 -1.489 0.000 0.928 288 E CA 0.036 55.971 56.400 -0.775 0.000 1.084 288 E CB -0.106 29.285 29.700 -0.515 0.000 2.100 288 E HN 0.242 nan 8.360 nan 0.000 0.551 289 E N 1.541 120.863 120.200 -1.464 0.000 2.268 289 E HA -0.159 4.194 4.350 0.005 0.000 0.195 289 E C 0.126 176.466 176.600 -0.433 0.000 0.995 289 E CA 0.946 56.642 56.400 -1.173 0.000 0.836 289 E CB 0.009 29.300 29.700 -0.683 0.000 0.763 289 E HN 0.253 nan 8.360 nan 0.000 0.491 290 Q N -0.066 119.516 119.800 -0.362 0.000 2.534 290 Q HA 0.397 4.740 4.340 0.005 0.000 0.290 290 Q C -0.650 175.198 176.000 -0.253 0.000 0.991 290 Q CA -0.748 54.904 55.803 -0.252 0.000 0.783 290 Q CB 0.956 29.549 28.738 -0.241 0.000 1.470 290 Q HN 0.010 nan 8.270 nan 0.000 0.406 291 T N -2.083 112.326 114.554 -0.240 0.000 2.868 291 T HA 0.560 4.913 4.350 0.005 0.000 0.292 291 T C 0.986 175.556 174.700 -0.216 0.000 1.028 291 T CA -0.183 61.798 62.100 -0.198 0.000 1.059 291 T CB 1.136 69.906 68.868 -0.164 0.000 0.991 291 T HN 0.817 nan 8.240 nan 0.000 0.531 292 A N 1.708 124.431 122.820 -0.161 0.000 1.972 292 A HA -0.028 4.294 4.320 0.005 0.000 0.219 292 A C 2.611 180.097 177.584 -0.164 0.000 1.169 292 A CA 1.823 53.773 52.037 -0.146 0.000 0.635 292 A CB -1.412 17.528 19.000 -0.099 0.000 0.810 292 A HN 1.210 nan 8.150 nan 0.000 0.446 293 S N -0.535 115.069 115.700 -0.160 0.000 2.419 293 S HA -0.098 4.374 4.470 0.005 0.000 0.233 293 S C 1.655 176.123 174.600 -0.220 0.000 1.016 293 S CA 1.488 59.593 58.200 -0.158 0.000 0.974 293 S CB -0.615 62.506 63.200 -0.131 0.000 0.786 293 S HN 0.248 nan 8.310 nan 0.000 0.492 294 V N 1.461 121.180 119.914 -0.324 0.000 2.374 294 V HA 0.133 4.256 4.120 0.005 0.000 0.241 294 V C 2.307 178.064 176.094 -0.562 0.000 1.034 294 V CA 1.328 63.320 62.300 -0.513 0.000 1.037 294 V CB -0.605 30.763 31.823 -0.758 0.000 0.682 294 V HN 0.537 nan 8.190 nan 0.000 0.463 295 I N 0.267 120.528 120.570 -0.515 0.000 2.361 295 I HA -0.206 3.966 4.170 0.005 0.000 0.251 295 I C 1.500 177.490 176.117 -0.211 0.000 1.133 295 I CA 1.675 62.801 61.300 -0.291 0.000 1.413 295 I CB -0.009 37.900 38.000 -0.151 0.000 1.073 295 I HN 0.333 nan 8.210 nan 0.000 0.424 296 D N 0.709 120.993 120.400 -0.195 0.000 2.369 296 D HA 0.189 4.831 4.640 0.005 0.000 0.211 296 D C 0.813 177.040 176.300 -0.122 0.000 1.077 296 D CA 0.310 54.224 54.000 -0.144 0.000 0.842 296 D CB 0.278 41.016 40.800 -0.103 0.000 0.947 296 D HN 0.405 nan 8.370 nan 0.000 0.509 297 G N 1.518 110.230 108.800 -0.147 0.000 2.543 297 G HA2 0.282 4.245 3.960 0.005 0.000 0.290 297 G HA3 0.282 4.245 3.960 0.005 0.000 0.290 297 G C -1.466 173.377 174.900 -0.094 0.000 1.310 297 G CA -0.762 44.267 45.100 -0.119 0.000 1.025 297 G HN -0.128 nan 8.290 nan 0.000 0.502 298 P HA 0.071 nan 4.420 nan 0.000 0.231 298 P C 0.984 178.258 177.300 -0.043 0.000 1.168 298 P CA 0.798 63.867 63.100 -0.052 0.000 0.779 298 P CB 0.413 32.087 31.700 -0.044 0.000 0.844 299 K N -0.225 120.153 120.400 -0.037 0.000 2.400 299 K HA 0.089 4.411 4.320 0.005 0.000 0.194 299 K C 1.037 177.663 176.600 0.042 0.000 1.033 299 K CA 0.060 56.345 56.287 -0.002 0.000 1.021 299 K CB 0.009 32.520 32.500 0.018 0.000 0.808 299 K HN -0.012 nan 8.250 nan 0.000 0.505 300 S N 1.392 117.116 115.700 0.041 0.000 2.488 300 S HA 0.062 4.534 4.470 0.005 0.000 0.278 300 S C 0.704 175.293 174.600 -0.018 0.000 1.259 300 S CA -0.629 57.633 58.200 0.103 0.000 1.061 300 S CB 0.684 63.905 63.200 0.034 0.000 0.910 300 S HN 0.161 nan 8.310 nan 0.000 0.491 301 V N 3.486 123.368 119.914 -0.053 0.000 3.271 301 V HA 0.193 4.316 4.120 0.005 0.000 0.327 301 V C 1.589 177.615 176.094 -0.114 0.000 1.389 301 V CA -0.165 62.079 62.300 -0.094 0.000 1.156 301 V CB -1.332 30.425 31.823 -0.111 0.000 1.103 301 V HN 0.918 nan 8.190 nan 0.000 0.453 302 C N 0.185 119.390 119.300 -0.158 0.000 2.413 302 C HA -0.155 4.308 4.460 0.005 0.000 0.276 302 C C 2.484 177.447 174.990 -0.045 0.000 1.248 302 C CA 1.841 60.755 59.018 -0.174 0.000 1.742 302 C CB -1.209 26.402 27.740 -0.214 0.000 2.017 302 C HN 0.718 nan 8.230 nan 0.000 0.481 303 Y N 0.497 120.773 120.300 -0.040 0.000 2.286 303 Y HA -0.131 4.423 4.550 0.006 0.000 0.293 303 Y C 2.412 178.293 175.900 -0.032 0.000 1.124 303 Y CA 0.643 58.723 58.100 -0.033 0.000 1.178 303 Y CB -0.228 38.217 38.460 -0.025 0.000 1.010 303 Y HN 0.282 nan 8.280 nan 0.000 0.536 304 D N 0.270 120.747 120.400 0.128 0.000 2.144 304 D HA -0.186 4.457 4.640 0.005 0.000 0.200 304 D C 1.887 178.209 176.300 0.036 0.000 0.978 304 D CA 1.141 55.179 54.000 0.063 0.000 0.833 304 D CB -0.238 40.577 40.800 0.025 0.000 0.961 304 D HN 0.462 nan 8.370 nan 0.000 0.470 305 E N 0.487 120.690 120.200 0.005 0.000 2.077 305 E HA -0.169 4.184 4.350 0.005 0.000 0.193 305 E C 1.876 178.476 176.600 -0.001 0.000 0.989 305 E CA 1.162 57.551 56.400 -0.018 0.000 0.800 305 E CB 0.031 29.683 29.700 -0.080 0.000 0.746 305 E HN 0.163 nan 8.360 nan 0.000 0.452 306 A N 0.744 123.577 122.820 0.021 0.000 1.929 306 A HA 0.023 4.346 4.320 0.005 0.000 0.216 306 A C 2.421 180.009 177.584 0.006 0.000 1.176 306 A CA 1.279 53.329 52.037 0.022 0.000 0.628 306 A CB -0.949 18.085 19.000 0.057 0.000 0.816 306 A HN 0.443 nan 8.150 nan 0.000 0.444 307 G N 0.048 108.856 108.800 0.015 0.000 2.448 307 G HA2 -0.243 3.720 3.960 0.005 0.000 0.219 307 G HA3 -0.243 3.720 3.960 0.005 0.000 0.219 307 G C 1.246 176.123 174.900 -0.037 0.000 1.127 307 G CA 0.957 46.049 45.100 -0.014 0.000 0.766 307 G HN 0.508 nan 8.290 nan 0.000 0.552 308 N N 0.333 119.052 118.700 0.031 0.000 2.512 308 N HA -0.011 4.731 4.740 0.005 0.000 0.183 308 N C 2.173 177.684 175.510 0.002 0.000 1.073 308 N CA 0.065 53.165 53.050 0.083 0.000 0.911 308 N CB -0.138 38.400 38.487 0.084 0.000 0.964 308 N HN 0.122 nan 8.380 nan 0.000 0.447 309 R N 0.765 121.245 120.500 -0.034 0.000 2.117 309 R HA -0.114 4.228 4.340 0.005 0.000 0.243 309 R C 1.960 178.215 176.300 -0.075 0.000 1.143 309 R CA 0.515 56.592 56.100 -0.039 0.000 0.968 309 R CB -1.009 29.279 30.300 -0.020 0.000 0.863 309 R HN 0.278 nan 8.270 nan 0.000 0.444 310 L N 0.802 121.915 121.223 -0.182 0.000 1.961 310 L HA -0.164 4.179 4.340 0.005 0.000 0.210 310 L C 2.250 178.968 176.870 -0.253 0.000 1.072 310 L CA 1.955 56.626 54.840 -0.281 0.000 0.749 310 L CB -0.904 40.870 42.059 -0.476 0.000 0.889 310 L HN 0.191 nan 8.230 nan 0.000 0.432 311 H N -0.507 118.547 119.070 -0.027 0.000 2.389 311 H HA -0.020 4.539 4.556 0.004 0.000 0.299 311 H C 2.371 177.668 175.328 -0.052 0.000 1.081 311 H CA 1.497 57.513 56.048 -0.053 0.000 1.345 311 H CB -0.712 29.013 29.762 -0.061 0.000 1.393 311 H HN 0.584 nan 8.280 nan 0.000 0.520 312 S N 0.744 116.484 115.700 0.066 0.000 2.447 312 S HA 0.022 4.495 4.470 0.005 0.000 0.233 312 S C 2.356 176.977 174.600 0.034 0.000 1.006 312 S CA 0.625 58.846 58.200 0.036 0.000 0.957 312 S CB -0.206 63.014 63.200 0.033 0.000 0.773 312 S HN 0.445 nan 8.310 nan 0.000 0.507 313 A N 2.157 124.990 122.820 0.022 0.000 1.898 313 A HA 0.224 4.547 4.320 0.005 0.000 0.214 313 A C 2.294 179.911 177.584 0.054 0.000 1.183 313 A CA 1.246 53.307 52.037 0.039 0.000 0.622 313 A CB -0.684 18.331 19.000 0.025 0.000 0.824 313 A HN 0.539 nan 8.150 nan 0.000 0.444 314 M N -0.283 119.334 119.600 0.028 0.000 2.159 314 M HA -0.123 4.360 4.480 0.005 0.000 0.263 314 M C 2.458 178.785 176.300 0.044 0.000 1.063 314 M CA 1.388 56.706 55.300 0.031 0.000 1.110 314 M CB -0.402 32.192 32.600 -0.009 0.000 1.374 314 M HN 0.471 nan 8.290 nan 0.000 0.411 315 A N -0.008 122.823 122.820 0.019 0.000 1.873 315 A HA -0.071 4.251 4.320 0.005 0.000 0.215 315 A C 2.260 179.938 177.584 0.157 0.000 1.186 315 A CA 1.445 53.496 52.037 0.022 0.000 0.616 315 A CB -0.936 18.033 19.000 -0.052 0.000 0.823 315 A HN 0.264 nan 8.150 nan 0.000 0.442 316 V N 0.313 120.334 119.914 0.178 0.000 2.295 316 V HA -0.269 3.853 4.120 0.005 0.000 0.246 316 V C 2.598 178.953 176.094 0.436 0.000 1.049 316 V CA 2.011 64.508 62.300 0.328 0.000 1.024 316 V CB -0.875 31.085 31.823 0.228 0.000 0.648 316 V HN 0.551 nan 8.190 nan 0.000 0.447 317 L N 0.010 121.399 121.223 0.276 0.000 2.017 317 L HA -0.233 4.110 4.340 0.005 0.000 0.208 317 L C 2.408 179.469 176.870 0.317 0.000 1.073 317 L CA 2.249 57.244 54.840 0.259 0.000 0.745 317 L CB -0.757 41.399 42.059 0.162 0.000 0.894 317 L HN 0.409 nan 8.230 nan 0.000 0.432 318 D N -0.221 120.356 120.400 0.295 0.000 2.106 318 D HA -0.294 4.348 4.640 0.005 0.000 0.191 318 D C 2.029 178.589 176.300 0.434 0.000 0.997 318 D CA 1.433 55.634 54.000 0.336 0.000 0.834 318 D CB -0.112 40.823 40.800 0.225 0.000 0.956 318 D HN 0.179 nan 8.370 nan 0.000 0.448 319 F N -0.337 119.750 119.950 0.227 0.000 2.095 319 F HA -0.110 4.421 4.527 0.005 0.000 0.298 319 F C 1.821 177.655 175.800 0.057 0.000 1.104 319 F CA 1.367 59.453 58.000 0.143 0.000 1.232 319 F CB -0.517 38.555 39.000 0.119 0.000 0.987 319 F HN 0.007 nan 8.300 nan 0.000 0.475 320 F N -1.005 119.053 119.950 0.180 0.000 2.367 320 F HA -0.106 4.424 4.527 0.004 0.000 0.298 320 F C 2.019 177.818 175.800 -0.003 0.000 1.094 320 F CA 0.217 58.225 58.000 0.014 0.000 1.409 320 F CB -0.481 38.571 39.000 0.087 0.000 1.064 320 F HN -0.056 nan 8.300 nan 0.000 0.528 321 L N -0.524 120.829 121.223 0.216 0.000 2.083 321 L HA -0.191 4.152 4.340 0.005 0.000 0.209 321 L C 1.701 178.488 176.870 -0.139 0.000 1.083 321 L CA 1.997 56.877 54.840 0.066 0.000 0.752 321 L CB -1.074 41.055 42.059 0.116 0.000 0.899 321 L HN 0.133 nan 8.230 nan 0.000 0.433 322 H N -2.262 116.781 119.070 -0.045 0.000 3.500 322 H HA 0.322 4.881 4.556 0.005 0.000 0.231 322 H C 0.689 175.856 175.328 -0.268 0.000 1.357 322 H CA 0.287 56.275 56.048 -0.101 0.000 1.785 322 H CB 0.054 29.794 29.762 -0.036 0.000 1.552 322 H HN -0.061 nan 8.280 nan 0.000 0.522 323 D N -2.401 117.795 120.400 -0.340 0.000 4.399 323 D HA -0.046 4.596 4.640 0.005 0.000 0.147 323 D C -0.713 175.111 176.300 -0.794 0.000 0.401 323 D CA 0.510 54.012 54.000 -0.831 0.000 0.598 323 D CB -0.710 39.770 40.800 -0.534 0.000 1.635 323 D HN 0.526 nan 8.370 nan 0.000 0.052 324 C N 0.502 119.601 119.300 -0.336 0.000 2.595 324 C HA 0.971 5.433 4.460 0.005 0.000 0.338 324 C C 0.114 175.045 174.990 -0.099 0.000 1.219 324 C CA -0.678 58.237 59.018 -0.172 0.000 1.811 324 C CB 2.215 29.885 27.740 -0.116 0.000 2.313 324 C HN 0.247 nan 8.230 nan 0.000 0.499 325 K N 0.000 120.278 120.400 -0.203 0.000 2.780 325 K HA 0.000 4.323 4.320 0.005 0.000 0.191 325 K CA 0.000 56.006 56.287 -0.468 0.000 0.838 325 K CB 0.000 32.303 32.500 -0.327 0.000 1.064 325 K HN 0.000 nan 8.250 nan 0.000 0.543