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 3k11_1_A DATA FIRST_RESID 26 DATA SEQUENCE INDSNTPLHL LQPAYQGTYG DLTPEQVKKD IDRVFAYIDK ETPARVVDKN DATA SEQUENCE TGKVITDYTA XGDEAQLERG AFRLASYEWG VTYSALIAAA ETTGDKRYTD DATA SEQUENCE YVQNRFRFLA EVAPHFKRVY EEKGKTDSQL LQILTPHALD DAGAVCTAXI DATA SEQUENCE KLRLKDESLP VDGLIQNYFD FIINKEYRLA DGTFARNRPQ RNTLWLDDXF DATA SEQUENCE XGIPAVAQXS RYDKEAKNKY LAEAVKQFLQ FADRXFIPEK GLYRHGWVES DATA SEQUENCE STDHPAFCWA RANGWALLTA CELLDVLPED YPQRPKVXDY FRAHVRGVTA DATA SEQUENCE LQSGEGFWHQ LLDCNDSYLE TSATAIYVYC LAHAINKGWI DAIAYGPVAQ DATA SEQUENCE LGWHAVAGKI NEEGQVEGTC VGTGXAFDPA FYYYRPVNVY AAHGYGPVLW DATA SEQUENCE AGAEXIRLLN TQHPQXNDSA VQYYQEKQKT TAPIFAVDS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 26 I C 0.000 176.113 176.117 -0.006 0.000 1.063 26 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 26 I CB 0.000 37.992 38.000 -0.012 0.000 1.214 27 N N 2.373 121.071 118.700 -0.002 0.000 3.278 27 N HA 0.338 5.078 4.740 0.001 0.000 0.307 27 N C 0.336 175.851 175.510 0.007 0.000 1.551 27 N CA -0.631 52.420 53.050 0.001 0.000 0.794 27 N CB 0.698 39.185 38.487 0.001 0.000 1.770 27 N HN 0.218 nan 8.380 nan 0.000 0.612 28 D N -0.664 119.742 120.400 0.010 0.000 2.178 28 D HA -0.038 4.602 4.640 0.001 0.000 0.201 28 D C 0.912 177.225 176.300 0.021 0.000 0.980 28 D CA 1.644 55.655 54.000 0.019 0.000 0.842 28 D CB 0.004 40.813 40.800 0.015 0.000 0.948 28 D HN 0.449 nan 8.370 nan 0.000 0.472 29 S N -0.497 115.211 115.700 0.014 0.000 2.395 29 S HA -0.095 4.375 4.470 0.001 0.000 0.225 29 S C 1.373 175.982 174.600 0.014 0.000 1.027 29 S CA 1.106 59.313 58.200 0.013 0.000 0.965 29 S CB -0.302 62.903 63.200 0.008 0.000 0.812 29 S HN 0.566 nan 8.310 nan 0.000 0.482 30 N N 0.228 118.934 118.700 0.011 0.000 2.184 30 N HA 0.089 4.830 4.740 0.001 0.000 0.206 30 N C -0.423 175.090 175.510 0.006 0.000 1.151 30 N CA 0.055 53.109 53.050 0.008 0.000 0.878 30 N CB 0.296 38.785 38.487 0.004 0.000 1.014 30 N HN -0.004 nan 8.380 nan 0.000 0.512 31 T N 1.530 116.089 114.554 0.008 0.000 2.916 31 T HA 0.420 4.771 4.350 0.001 0.000 0.298 31 T C -3.031 171.673 174.700 0.007 0.000 1.031 31 T CA -1.234 60.864 62.100 -0.004 0.000 0.993 31 T CB 2.562 71.422 68.868 -0.014 0.000 1.045 31 T HN -0.014 nan 8.240 nan 0.000 0.454 32 P HA 0.285 nan 4.420 nan 0.000 0.260 32 P C 0.744 177.937 177.300 -0.179 0.000 1.651 32 P CA -0.248 62.788 63.100 -0.107 0.000 1.139 32 P CB 0.033 31.560 31.700 -0.289 0.000 1.756 33 L N 2.080 123.291 121.223 -0.020 0.000 2.127 33 L HA -0.217 4.124 4.340 0.001 0.000 0.211 33 L C 2.473 179.329 176.870 -0.024 0.000 1.089 33 L CA 1.690 56.520 54.840 -0.018 0.000 0.757 33 L CB -1.161 40.912 42.059 0.024 0.000 0.899 33 L HN 0.472 nan 8.230 nan 0.000 0.434 34 H N -1.347 117.716 119.070 -0.012 0.000 2.545 34 H HA -0.057 4.499 4.556 0.001 0.000 0.282 34 H C 1.693 177.018 175.328 -0.006 0.000 1.020 34 H CA 0.826 56.867 56.048 -0.012 0.000 1.243 34 H CB -0.209 29.549 29.762 -0.007 0.000 1.377 34 H HN 0.301 nan 8.280 nan 0.000 0.581 35 L N 0.627 121.594 121.223 -0.426 0.000 2.693 35 L HA 0.251 4.591 4.340 0.001 0.000 0.235 35 L C 0.074 176.865 176.870 -0.130 0.000 1.127 35 L CA -0.327 54.356 54.840 -0.261 0.000 0.914 35 L CB 0.338 42.192 42.059 -0.341 0.000 1.193 35 L HN 0.207 nan 8.230 nan 0.000 0.502 36 L N 0.950 122.106 121.223 -0.111 0.000 2.514 36 L HA -0.054 4.286 4.340 0.001 0.000 0.280 36 L C 0.714 177.544 176.870 -0.068 0.000 1.223 36 L CA -0.001 54.793 54.840 -0.077 0.000 0.864 36 L CB 0.234 42.251 42.059 -0.070 0.000 1.118 36 L HN 0.134 nan 8.230 nan 0.000 0.494 37 Q N 5.153 124.919 119.800 -0.056 0.000 2.281 37 Q HA 0.211 4.551 4.340 0.001 0.000 0.267 37 Q C -2.279 173.644 176.000 -0.128 0.000 1.053 37 Q CA -1.011 54.761 55.803 -0.051 0.000 0.905 37 Q CB 0.594 29.322 28.738 -0.017 0.000 1.195 37 Q HN 0.199 nan 8.270 nan 0.000 0.398 38 P HA 0.166 nan 4.420 nan 0.000 0.271 38 P C -1.226 175.780 177.300 -0.490 0.000 1.218 38 P CA -0.183 62.632 63.100 -0.475 0.000 0.780 38 P CB 0.921 32.069 31.700 -0.920 0.000 0.901 39 A N 2.677 125.261 122.820 -0.394 0.000 3.168 39 A HA 0.212 4.532 4.320 0.001 0.000 0.260 39 A C -0.429 177.031 177.584 -0.207 0.000 1.598 39 A CA -0.380 51.523 52.037 -0.222 0.000 1.285 39 A CB -1.519 17.399 19.000 -0.136 0.000 1.149 39 A HN 0.417 nan 8.150 nan 0.000 0.630 40 Y N -0.196 120.074 120.300 -0.050 0.000 2.578 40 Y HA 0.009 4.560 4.550 0.001 0.000 0.339 40 Y C 1.708 177.596 175.900 -0.020 0.000 1.231 40 Y CA 0.736 58.810 58.100 -0.044 0.000 1.461 40 Y CB 0.589 39.026 38.460 -0.037 0.000 1.323 40 Y HN 0.686 nan 8.280 nan 0.000 0.590 41 Q N 1.518 121.415 119.800 0.161 0.000 2.123 41 Q HA 0.117 4.457 4.340 0.001 0.000 0.196 41 Q C 1.004 177.061 176.000 0.095 0.000 0.958 41 Q CA 0.787 56.648 55.803 0.096 0.000 0.841 41 Q CB 0.075 28.859 28.738 0.076 0.000 0.915 41 Q HN 0.967 nan 8.270 nan 0.000 0.455 42 G N -0.376 108.486 108.800 0.102 0.000 2.702 42 G HA2 0.357 4.318 3.960 0.001 0.000 0.254 42 G HA3 0.357 4.318 3.960 0.001 0.000 0.254 42 G C -0.779 174.124 174.900 0.005 0.000 1.380 42 G CA -0.429 44.702 45.100 0.051 0.000 1.042 42 G HN 0.151 nan 8.290 nan 0.000 0.557 43 T N -0.469 114.037 114.554 -0.078 0.000 2.904 43 T HA 0.461 4.811 4.350 0.001 0.000 0.290 43 T C -1.295 173.085 174.700 -0.534 0.000 1.018 43 T CA 0.482 62.448 62.100 -0.223 0.000 1.075 43 T CB 0.997 69.775 68.868 -0.151 0.000 0.986 43 T HN 0.387 nan 8.240 nan 0.000 0.523 44 Y N -0.147 119.655 120.300 -0.829 0.000 2.544 44 Y HA 0.551 5.101 4.550 0.001 0.000 0.342 44 Y C 0.283 175.801 175.900 -0.638 0.000 1.062 44 Y CA 0.588 58.118 58.100 -0.948 0.000 1.023 44 Y CB 1.406 39.046 38.460 -1.367 0.000 1.308 44 Y HN 1.003 nan 8.280 nan 0.000 0.457 45 G N 3.212 111.400 108.800 -1.020 0.000 2.443 45 G HA2 -0.165 3.795 3.960 0.001 0.000 0.209 45 G HA3 -0.165 3.795 3.960 0.001 0.000 0.209 45 G C -1.327 173.552 174.900 -0.034 0.000 1.176 45 G CA -0.408 44.458 45.100 -0.390 0.000 1.074 45 G HN 0.667 nan 8.290 nan 0.000 0.577 46 D N 0.480 120.897 120.400 0.028 0.000 2.506 46 D HA 0.446 5.086 4.640 0.001 0.000 0.234 46 D C 0.111 176.497 176.300 0.142 0.000 1.143 46 D CA 0.750 54.792 54.000 0.071 0.000 0.871 46 D CB 1.468 42.302 40.800 0.057 0.000 1.190 46 D HN 0.692 nan 8.370 nan 0.000 0.459 47 L N 1.518 122.784 121.223 0.073 0.000 2.464 47 L HA 0.346 4.686 4.340 0.001 0.000 0.266 47 L C -0.452 176.416 176.870 -0.003 0.000 0.965 47 L CA -0.419 54.445 54.840 0.040 0.000 0.833 47 L CB 2.039 44.056 42.059 -0.070 0.000 1.296 47 L HN 0.456 nan 8.230 nan 0.000 0.405 48 T N 1.826 116.384 114.554 0.006 0.000 2.895 48 T HA 0.591 4.941 4.350 0.001 0.000 0.283 48 T C -2.154 172.522 174.700 -0.041 0.000 1.014 48 T CA -1.843 60.248 62.100 -0.015 0.000 1.037 48 T CB 1.620 70.491 68.868 0.006 0.000 1.006 48 T HN 0.524 nan 8.240 nan 0.000 0.468 49 P HA -0.053 nan 4.420 nan 0.000 0.220 49 P C 0.934 178.207 177.300 -0.045 0.000 1.148 49 P CA 1.004 64.057 63.100 -0.078 0.000 0.803 49 P CB 0.206 31.862 31.700 -0.073 0.000 0.782 50 E N 0.226 120.416 120.200 -0.016 0.000 2.077 50 E HA -0.176 4.174 4.350 0.001 0.000 0.193 50 E C 2.351 178.968 176.600 0.028 0.000 0.989 50 E CA 1.195 57.599 56.400 0.007 0.000 0.800 50 E CB -0.789 28.918 29.700 0.012 0.000 0.746 50 E HN 0.379 nan 8.360 nan 0.000 0.452 51 Q N -0.079 119.743 119.800 0.037 0.000 2.084 51 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 51 Q C 2.220 178.289 176.000 0.114 0.000 0.978 51 Q CA 1.483 57.333 55.803 0.078 0.000 0.844 51 Q CB -0.028 28.765 28.738 0.092 0.000 0.898 51 Q HN 0.188 nan 8.270 nan 0.000 0.426 52 V N 0.884 120.827 119.914 0.047 0.000 2.358 52 V HA -0.235 3.885 4.120 0.001 0.000 0.246 52 V C 2.176 178.287 176.094 0.029 0.000 1.047 52 V CA 1.820 64.118 62.300 -0.003 0.000 1.035 52 V CB -0.431 31.166 31.823 -0.376 0.000 0.658 52 V HN 0.221 nan 8.190 nan 0.000 0.452 53 K N 1.200 121.605 120.400 0.008 0.000 2.097 53 K HA -0.189 4.131 4.320 0.001 0.000 0.206 53 K C 2.138 178.800 176.600 0.103 0.000 1.049 53 K CA 1.703 58.020 56.287 0.049 0.000 0.933 53 K CB -0.422 32.099 32.500 0.035 0.000 0.717 53 K HN 0.395 nan 8.250 nan 0.000 0.442 54 K N 0.084 120.544 120.400 0.099 0.000 2.063 54 K HA -0.187 4.133 4.320 0.001 0.000 0.208 54 K C 1.103 177.790 176.600 0.145 0.000 1.048 54 K CA 2.026 58.380 56.287 0.112 0.000 0.928 54 K CB -0.123 32.434 32.500 0.095 0.000 0.713 54 K HN 0.175 nan 8.250 nan 0.000 0.442 55 D N 0.782 121.290 120.400 0.180 0.000 2.103 55 D HA -0.127 4.513 4.640 0.001 0.000 0.199 55 D C 1.948 178.384 176.300 0.226 0.000 0.978 55 D CA 1.495 55.622 54.000 0.213 0.000 0.829 55 D CB -0.205 40.772 40.800 0.296 0.000 0.981 55 D HN 0.509 nan 8.370 nan 0.000 0.464 56 I N -0.890 119.818 120.570 0.230 0.000 2.394 56 I HA -0.148 4.023 4.170 0.001 0.000 0.251 56 I C 1.416 177.663 176.117 0.217 0.000 1.136 56 I CA 1.317 62.726 61.300 0.181 0.000 1.425 56 I CB -0.204 37.829 38.000 0.056 0.000 1.079 56 I HN -0.295 nan 8.210 nan 0.000 0.425 57 D N 1.386 121.931 120.400 0.241 0.000 2.144 57 D HA -0.174 4.466 4.640 0.001 0.000 0.199 57 D C 2.266 178.739 176.300 0.289 0.000 0.984 57 D CA 1.127 55.312 54.000 0.309 0.000 0.834 57 D CB -0.220 40.715 40.800 0.224 0.000 0.955 57 D HN 0.423 nan 8.370 nan 0.000 0.465 58 R N 0.391 121.021 120.500 0.216 0.000 2.075 58 R HA -0.083 4.258 4.340 0.001 0.000 0.232 58 R C 2.110 178.544 176.300 0.222 0.000 1.126 58 R CA 0.848 57.059 56.100 0.185 0.000 0.963 58 R CB -0.115 30.266 30.300 0.134 0.000 0.858 58 R HN -0.005 nan 8.270 nan 0.000 0.435 59 V N 0.727 120.784 119.914 0.238 0.000 2.307 59 V HA -0.228 3.892 4.120 0.001 0.000 0.245 59 V C 2.014 178.286 176.094 0.297 0.000 1.045 59 V CA 1.826 64.301 62.300 0.291 0.000 1.024 59 V CB -0.690 31.283 31.823 0.250 0.000 0.651 59 V HN 0.319 nan 8.190 nan 0.000 0.449 60 F N 1.714 121.729 119.950 0.110 0.000 2.102 60 F HA -0.160 4.367 4.527 0.000 0.000 0.298 60 F C 2.284 178.132 175.800 0.079 0.000 1.105 60 F CA 1.403 59.427 58.000 0.040 0.000 1.239 60 F CB -0.688 38.378 39.000 0.110 0.000 0.991 60 F HN 0.070 nan 8.300 nan 0.000 0.474 61 A N -0.605 122.237 122.820 0.036 0.000 1.902 61 A HA -0.248 4.072 4.320 0.001 0.000 0.217 61 A C 2.151 179.725 177.584 -0.017 0.000 1.181 61 A CA 1.706 53.708 52.037 -0.058 0.000 0.623 61 A CB -1.685 17.373 19.000 0.096 0.000 0.818 61 A HN 0.621 nan 8.150 nan 0.000 0.443 62 Y N 1.427 121.721 120.300 -0.009 0.000 2.114 62 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 62 Y C 2.044 177.963 175.900 0.032 0.000 1.143 62 Y CA 1.901 60.023 58.100 0.038 0.000 1.135 62 Y CB -0.462 38.063 38.460 0.109 0.000 0.980 62 Y HN 0.405 nan 8.280 nan 0.000 0.499 63 I N -1.873 118.620 120.570 -0.130 0.000 2.493 63 I HA -0.091 4.080 4.170 0.001 0.000 0.254 63 I C 2.031 178.088 176.117 -0.100 0.000 1.160 63 I CA 1.903 63.113 61.300 -0.150 0.000 1.445 63 I CB -0.649 37.366 38.000 0.024 0.000 1.086 63 I HN 0.093 nan 8.210 nan 0.000 0.433 64 D N 1.934 122.187 120.400 -0.245 0.000 2.092 64 D HA -0.205 4.435 4.640 0.001 0.000 0.193 64 D C 2.064 178.335 176.300 -0.048 0.000 0.994 64 D CA 1.532 55.454 54.000 -0.131 0.000 0.828 64 D CB 0.001 40.549 40.800 -0.419 0.000 0.963 64 D HN 0.196 nan 8.370 nan 0.000 0.450 65 K N 0.257 120.587 120.400 -0.117 0.000 2.148 65 K HA -0.049 4.271 4.320 0.001 0.000 0.204 65 K C 1.657 178.176 176.600 -0.136 0.000 1.050 65 K CA 0.645 56.871 56.287 -0.102 0.000 0.942 65 K CB -0.086 32.366 32.500 -0.080 0.000 0.724 65 K HN 0.300 nan 8.250 nan 0.000 0.446 66 E N 0.716 120.792 120.200 -0.207 0.000 2.494 66 E HA -0.021 4.329 4.350 0.001 0.000 0.193 66 E C 0.172 176.665 176.600 -0.178 0.000 1.074 66 E CA 0.381 56.633 56.400 -0.246 0.000 0.867 66 E CB 0.172 29.625 29.700 -0.411 0.000 0.924 66 E HN 0.294 nan 8.360 nan 0.000 0.502 67 T N -0.561 113.941 114.554 -0.087 0.000 3.585 67 T HA 0.264 4.615 4.350 0.001 0.000 0.252 67 T C -2.652 171.994 174.700 -0.090 0.000 1.382 67 T CA -1.868 60.183 62.100 -0.080 0.000 1.584 67 T CB 0.986 69.895 68.868 0.068 0.000 0.892 67 T HN -0.167 nan 8.240 nan 0.000 0.671 68 P HA 0.329 nan 4.420 nan 0.000 0.268 68 P C -0.184 176.951 177.300 -0.275 0.000 1.204 68 P CA -0.116 62.882 63.100 -0.170 0.000 0.768 68 P CB 0.678 32.293 31.700 -0.143 0.000 0.842 69 A N 5.210 127.769 122.820 -0.435 0.000 3.095 69 A HA 0.368 4.688 4.320 0.001 0.000 0.301 69 A C 0.368 177.213 177.584 -1.231 0.000 1.432 69 A CA -0.462 50.969 52.037 -1.011 0.000 1.140 69 A CB -0.337 18.150 19.000 -0.856 0.000 1.174 69 A HN 0.484 nan 8.150 nan 0.000 0.546 70 R N -0.269 119.832 120.500 -0.665 0.000 2.739 70 R HA 0.605 4.945 4.340 0.001 0.000 0.271 70 R C -1.484 174.942 176.300 0.209 0.000 1.010 70 R CA -0.892 55.116 56.100 -0.154 0.000 0.897 70 R CB 2.094 32.359 30.300 -0.059 0.000 1.236 70 R HN 0.150 nan 8.270 nan 0.000 0.466 71 V N 2.289 122.422 119.914 0.366 0.000 2.427 71 V HA 0.496 4.617 4.120 0.001 0.000 0.286 71 V C 0.079 176.300 176.094 0.211 0.000 1.034 71 V CA -0.547 61.961 62.300 0.346 0.000 0.893 71 V CB 1.477 33.521 31.823 0.368 0.000 0.982 71 V HN 0.619 nan 8.190 nan 0.000 0.452 72 V N 0.796 120.805 119.914 0.158 0.000 3.102 72 V HA 0.629 4.749 4.120 0.001 0.000 0.312 72 V C -0.447 175.698 176.094 0.084 0.000 1.135 72 V CA -0.951 61.405 62.300 0.094 0.000 1.022 72 V CB 2.118 33.973 31.823 0.054 0.000 1.056 72 V HN 0.779 nan 8.190 nan 0.000 0.436 73 D N 2.060 122.493 120.400 0.054 0.000 2.383 73 D HA 0.097 4.737 4.640 0.001 0.000 0.252 73 D C 1.178 177.499 176.300 0.035 0.000 1.166 73 D CA 0.116 54.141 54.000 0.042 0.000 0.879 73 D CB 1.718 42.533 40.800 0.025 0.000 1.164 73 D HN 0.879 nan 8.370 nan 0.000 0.462 74 K N 3.050 123.474 120.400 0.039 0.000 2.283 74 K HA -0.144 4.176 4.320 0.001 0.000 0.202 74 K C 0.740 177.347 176.600 0.012 0.000 1.048 74 K CA 1.044 57.347 56.287 0.026 0.000 0.948 74 K CB 0.015 32.534 32.500 0.031 0.000 0.742 74 K HN 0.323 nan 8.250 nan 0.000 0.458 75 N N 0.512 119.219 118.700 0.012 0.000 2.368 75 N HA -0.076 4.664 4.740 0.001 0.000 0.178 75 N C 1.493 177.004 175.510 0.002 0.000 1.021 75 N CA 1.452 54.505 53.050 0.006 0.000 0.875 75 N CB 0.295 38.786 38.487 0.007 0.000 1.020 75 N HN 0.398 nan 8.380 nan 0.000 0.433 76 T N -3.811 110.746 114.554 0.004 0.000 3.014 76 T HA 0.325 4.676 4.350 0.001 0.000 0.250 76 T C 1.606 176.305 174.700 -0.001 0.000 1.060 76 T CA 0.446 62.547 62.100 0.000 0.000 1.040 76 T CB 0.471 69.339 68.868 0.001 0.000 0.971 76 T HN 0.247 nan 8.240 nan 0.000 0.497 77 G N 1.911 110.713 108.800 0.002 0.000 2.184 77 G HA2 -0.273 3.688 3.960 0.001 0.000 0.264 77 G HA3 -0.273 3.688 3.960 0.001 0.000 0.264 77 G C 0.023 174.926 174.900 0.005 0.000 0.975 77 G CA 0.207 45.308 45.100 0.001 0.000 0.642 77 G HN 0.669 nan 8.290 nan 0.000 0.536 78 K N 0.471 120.875 120.400 0.007 0.000 2.448 78 K HA 0.375 4.695 4.320 0.001 0.000 0.278 78 K C 0.835 177.445 176.600 0.017 0.000 1.009 78 K CA -0.329 55.962 56.287 0.006 0.000 0.995 78 K CB 1.371 33.873 32.500 0.003 0.000 0.917 78 K HN 0.063 nan 8.250 nan 0.000 0.481 79 V N 5.211 125.133 119.914 0.014 0.000 2.572 79 V HA 0.052 4.173 4.120 0.001 0.000 0.291 79 V C 0.503 176.613 176.094 0.028 0.000 1.039 79 V CA 0.097 62.414 62.300 0.029 0.000 1.055 79 V CB 0.345 32.178 31.823 0.016 0.000 0.969 79 V HN 0.554 nan 8.190 nan 0.000 0.482 80 I N 4.782 125.391 120.570 0.064 0.000 2.354 80 I HA 0.310 4.480 4.170 0.001 0.000 0.292 80 I C 1.071 177.201 176.117 0.022 0.000 0.989 80 I CA -0.063 61.266 61.300 0.049 0.000 1.188 80 I CB 1.902 39.958 38.000 0.094 0.000 1.342 80 I HN 0.845 nan 8.210 nan 0.000 0.457 81 T N -0.808 113.657 114.554 -0.149 0.000 2.959 81 T HA 0.081 4.432 4.350 0.001 0.000 0.254 81 T C 0.499 174.805 174.700 -0.655 0.000 1.003 81 T CA -0.147 61.703 62.100 -0.418 0.000 0.950 81 T CB 0.100 68.815 68.868 -0.256 0.000 1.090 81 T HN 0.390 nan 8.240 nan 0.000 0.503 82 D N 1.122 121.307 120.400 -0.358 0.000 2.483 82 D HA 0.180 4.820 4.640 0.001 0.000 0.220 82 D C 0.086 176.246 176.300 -0.232 0.000 1.173 82 D CA -0.766 53.057 54.000 -0.296 0.000 0.964 82 D CB -0.058 40.648 40.800 -0.157 0.000 1.046 82 D HN 0.211 nan 8.370 nan 0.000 0.517 83 Y N 0.841 120.950 120.300 -0.318 0.000 2.352 83 Y HA -0.109 4.441 4.550 0.000 0.000 0.292 83 Y C 2.644 178.259 175.900 -0.476 0.000 1.136 83 Y CA 1.037 58.812 58.100 -0.543 0.000 1.227 83 Y CB -0.923 36.934 38.460 -1.004 0.000 0.991 83 Y HN 0.364 nan 8.280 nan 0.000 0.545 84 T N -1.010 113.447 114.554 -0.162 0.000 3.055 84 T HA 0.263 4.613 4.350 0.001 0.000 0.265 84 T C 0.948 175.652 174.700 0.007 0.000 1.111 84 T CA 0.442 62.558 62.100 0.027 0.000 1.118 84 T CB -0.452 68.466 68.868 0.084 0.000 0.909 84 T HN 0.213 nan 8.240 nan 0.000 0.501 88 D N 0.254 120.682 120.400 0.047 0.000 2.350 88 D HA -0.056 4.585 4.640 0.001 0.000 0.216 88 D C 2.174 178.518 176.300 0.074 0.000 0.968 88 D CA 1.501 55.547 54.000 0.076 0.000 0.894 88 D CB 0.245 41.088 40.800 0.071 0.000 0.909 88 D HN 0.411 nan 8.370 nan 0.000 0.520 89 E N 0.329 120.560 120.200 0.053 0.000 2.347 89 E HA -0.051 4.299 4.350 0.001 0.000 0.196 89 E C 0.471 177.115 176.600 0.074 0.000 1.008 89 E CA 0.230 56.661 56.400 0.051 0.000 0.852 89 E CB -0.540 29.179 29.700 0.032 0.000 0.783 89 E HN 0.198 nan 8.360 nan 0.000 0.505 90 A N 1.613 124.487 122.820 0.090 0.000 2.401 90 A HA 0.350 4.671 4.320 0.001 0.000 0.259 90 A C 0.137 177.900 177.584 0.297 0.000 1.103 90 A CA -0.234 51.887 52.037 0.140 0.000 0.789 90 A CB 0.188 19.188 19.000 0.001 0.000 1.035 90 A HN 0.409 nan 8.150 nan 0.000 0.491 91 Q N 1.602 121.567 119.800 0.275 0.000 2.511 91 Q HA 0.667 5.007 4.340 0.001 0.000 0.289 91 Q C -1.536 174.589 176.000 0.208 0.000 1.021 91 Q CA -0.989 54.946 55.803 0.220 0.000 0.785 91 Q CB 0.986 29.774 28.738 0.082 0.000 1.472 91 Q HN 0.541 nan 8.270 nan 0.000 0.411 92 L N 1.579 122.852 121.223 0.083 0.000 2.453 92 L HA 0.153 4.493 4.340 0.001 0.000 0.272 92 L C 0.593 177.493 176.870 0.050 0.000 1.182 92 L CA -0.083 54.825 54.840 0.112 0.000 0.858 92 L CB 0.344 42.427 42.059 0.040 0.000 1.120 92 L HN 0.771 nan 8.230 nan 0.000 0.474 93 E N 3.662 123.888 120.200 0.044 0.000 2.465 93 E HA -0.040 4.311 4.350 0.001 0.000 0.260 93 E C -0.532 176.030 176.600 -0.064 0.000 0.980 93 E CA -0.565 55.826 56.400 -0.015 0.000 0.927 93 E CB 0.581 30.259 29.700 -0.036 0.000 0.934 93 E HN 0.308 nan 8.360 nan 0.000 0.459 94 R N 3.560 124.011 120.500 -0.083 0.000 2.220 94 R HA 0.254 4.595 4.340 0.001 0.000 0.340 94 R C 0.225 176.423 176.300 -0.169 0.000 1.076 94 R CA -0.130 55.893 56.100 -0.128 0.000 0.920 94 R CB 0.945 31.172 30.300 -0.123 0.000 1.062 94 R HN 0.615 nan 8.270 nan 0.000 0.469 95 G N 0.626 109.300 108.800 -0.210 0.000 2.583 95 G HA2 0.384 4.344 3.960 0.001 0.000 0.280 95 G HA3 0.384 4.344 3.960 0.001 0.000 0.280 95 G C 0.682 175.341 174.900 -0.402 0.000 1.376 95 G CA 0.029 44.969 45.100 -0.268 0.000 1.043 95 G HN 0.476 nan 8.290 nan 0.000 0.538 96 A N -1.400 121.074 122.820 -0.575 0.000 2.014 96 A HA 0.364 4.684 4.320 0.001 0.000 0.218 96 A C 0.232 177.112 177.584 -1.173 0.000 1.163 96 A CA 0.811 52.285 52.037 -0.938 0.000 0.652 96 A CB -0.304 18.039 19.000 -1.094 0.000 0.808 96 A HN 0.318 nan 8.150 nan 0.000 0.449 97 F N -0.912 118.768 119.950 -0.450 0.000 2.551 97 F HA 0.533 5.061 4.527 0.000 0.000 0.316 97 F C 0.331 175.730 175.800 -0.668 0.000 1.089 97 F CA -1.056 56.548 58.000 -0.661 0.000 0.915 97 F CB 1.497 39.749 39.000 -1.247 0.000 1.186 97 F HN -0.117 nan 8.300 nan 0.000 0.456 98 R N 2.597 122.884 120.500 -0.355 0.000 2.357 98 R HA 0.363 4.704 4.340 0.001 0.000 0.296 98 R C 0.835 176.959 176.300 -0.295 0.000 1.052 98 R CA -0.520 55.424 56.100 -0.261 0.000 0.988 98 R CB 0.948 31.163 30.300 -0.143 0.000 1.025 98 R HN 0.765 nan 8.270 nan 0.000 0.469 99 L N 1.641 122.779 121.223 -0.141 0.000 2.201 99 L HA -0.110 4.231 4.340 0.001 0.000 0.212 99 L C 1.406 178.478 176.870 0.336 0.000 1.105 99 L CA 1.304 56.189 54.840 0.075 0.000 0.775 99 L CB -0.008 42.165 42.059 0.190 0.000 0.913 99 L HN 0.732 nan 8.230 nan 0.000 0.440 100 A N -0.976 121.969 122.820 0.208 0.000 2.616 100 A HA 0.289 4.609 4.320 0.001 0.000 0.294 100 A C 0.717 178.398 177.584 0.161 0.000 1.091 100 A CA -0.243 51.948 52.037 0.256 0.000 0.971 100 A CB -0.004 19.113 19.000 0.195 0.000 1.222 100 A HN 0.249 nan 8.150 nan 0.000 0.521 101 S N -0.703 115.075 115.700 0.130 0.000 2.624 101 S HA 0.332 4.803 4.470 0.001 0.000 0.263 101 S C 1.036 175.696 174.600 0.100 0.000 1.287 101 S CA 0.171 58.407 58.200 0.060 0.000 0.990 101 S CB 0.115 63.295 63.200 -0.034 0.000 0.950 101 S HN 0.888 nan 8.310 nan 0.000 0.561 102 Y N -0.030 120.300 120.300 0.051 0.000 2.293 102 Y HA 0.054 4.605 4.550 0.001 0.000 0.291 102 Y C 1.750 177.698 175.900 0.081 0.000 1.137 102 Y CA 1.354 59.465 58.100 0.018 0.000 1.202 102 Y CB -1.145 37.292 38.460 -0.038 0.000 0.990 102 Y HN 0.655 nan 8.280 nan 0.000 0.537 103 E N 0.287 120.259 120.200 -0.380 0.000 2.085 103 E HA -0.219 4.131 4.350 0.001 0.000 0.194 103 E C 1.874 178.529 176.600 0.090 0.000 0.994 103 E CA 1.862 58.177 56.400 -0.142 0.000 0.801 103 E CB -0.633 28.905 29.700 -0.269 0.000 0.743 103 E HN 0.681 nan 8.360 nan 0.000 0.453 104 W N 0.603 121.797 121.300 -0.177 0.000 2.518 104 W HA 0.032 4.693 4.660 0.000 0.000 0.273 104 W C 2.115 178.475 176.519 -0.265 0.000 1.247 104 W CA 0.821 57.995 57.345 -0.284 0.000 1.288 104 W CB -0.089 29.204 29.460 -0.278 0.000 1.107 104 W HN 0.231 nan 8.180 nan 0.000 0.586 105 G N 0.623 109.510 108.800 0.145 0.000 2.469 105 G HA2 -0.300 3.661 3.960 0.001 0.000 0.219 105 G HA3 -0.300 3.661 3.960 0.001 0.000 0.219 105 G C 1.352 176.290 174.900 0.064 0.000 1.150 105 G CA 1.570 46.796 45.100 0.210 0.000 0.763 105 G HN 0.112 nan 8.290 nan 0.000 0.561 106 V N 0.816 120.759 119.914 0.048 0.000 2.343 106 V HA -0.178 3.943 4.120 0.001 0.000 0.247 106 V C 3.119 179.047 176.094 -0.277 0.000 1.051 106 V CA 2.314 64.646 62.300 0.053 0.000 1.036 106 V CB -1.058 30.914 31.823 0.250 0.000 0.654 106 V HN 0.386 nan 8.190 nan 0.000 0.451 107 T N -0.651 113.579 114.554 -0.540 0.000 2.720 107 T HA -0.211 4.139 4.350 0.001 0.000 0.268 107 T C 1.797 176.103 174.700 -0.657 0.000 1.037 107 T CA 1.998 63.589 62.100 -0.849 0.000 1.144 107 T CB -0.388 67.429 68.868 -1.752 0.000 0.864 107 T HN 0.466 nan 8.240 nan 0.000 0.444 108 Y N 1.591 121.667 120.300 -0.374 0.000 2.145 108 Y HA -0.078 4.472 4.550 0.000 0.000 0.286 108 Y C 3.040 178.732 175.900 -0.347 0.000 1.145 108 Y CA 0.501 58.444 58.100 -0.262 0.000 1.148 108 Y CB -1.023 37.397 38.460 -0.067 0.000 0.981 108 Y HN 0.129 nan 8.280 nan 0.000 0.507 109 S N -0.253 115.277 115.700 -0.284 0.000 2.368 109 S HA -0.221 4.249 4.470 0.001 0.000 0.225 109 S C 2.366 176.269 174.600 -1.162 0.000 1.030 109 S CA 1.016 58.844 58.200 -0.621 0.000 0.999 109 S CB -0.687 62.100 63.200 -0.688 0.000 0.844 109 S HN 0.518 nan 8.310 nan 0.000 0.459 110 A N 1.328 123.354 122.820 -1.323 0.000 1.883 110 A HA -0.079 4.241 4.320 0.001 0.000 0.217 110 A C 2.103 179.242 177.584 -0.741 0.000 1.186 110 A CA 1.367 52.637 52.037 -1.277 0.000 0.624 110 A CB -0.754 17.846 19.000 -0.667 0.000 0.822 110 A HN 0.477 nan 8.150 nan 0.000 0.444 111 L N -0.794 120.108 121.223 -0.536 0.000 2.156 111 L HA -0.112 4.229 4.340 0.001 0.000 0.208 111 L C 2.426 179.150 176.870 -0.245 0.000 1.095 111 L CA 0.821 55.425 54.840 -0.394 0.000 0.770 111 L CB -0.441 41.471 42.059 -0.246 0.000 0.914 111 L HN 0.375 nan 8.230 nan 0.000 0.439 112 I N 0.017 120.449 120.570 -0.230 0.000 2.163 112 I HA -0.315 3.855 4.170 0.001 0.000 0.243 112 I C 2.782 178.825 176.117 -0.123 0.000 1.085 112 I CA 1.359 62.579 61.300 -0.133 0.000 1.347 112 I CB -0.429 37.504 38.000 -0.111 0.000 1.044 112 I HN 0.208 nan 8.210 nan 0.000 0.408 113 A N 0.549 123.237 122.820 -0.221 0.000 1.898 113 A HA -0.106 4.215 4.320 0.001 0.000 0.216 113 A C 2.535 180.089 177.584 -0.051 0.000 1.181 113 A CA 1.666 53.655 52.037 -0.080 0.000 0.620 113 A CB -0.836 18.161 19.000 -0.005 0.000 0.819 113 A HN 0.421 nan 8.150 nan 0.000 0.442 114 A N -0.059 122.662 122.820 -0.166 0.000 1.933 114 A HA 0.152 4.472 4.320 0.001 0.000 0.218 114 A C 2.468 180.093 177.584 0.069 0.000 1.175 114 A CA 2.007 53.952 52.037 -0.155 0.000 0.628 114 A CB -0.951 17.707 19.000 -0.571 0.000 0.814 114 A HN 1.058 nan 8.150 nan 0.000 0.444 115 A N -0.513 122.364 122.820 0.095 0.000 1.933 115 A HA -0.195 4.125 4.320 0.001 0.000 0.218 115 A C 2.041 179.658 177.584 0.055 0.000 1.175 115 A CA 1.803 53.912 52.037 0.121 0.000 0.628 115 A CB -0.448 18.588 19.000 0.060 0.000 0.814 115 A HN 0.676 nan 8.150 nan 0.000 0.444 116 E N -0.546 119.676 120.200 0.037 0.000 2.072 116 E HA -0.143 4.207 4.350 0.001 0.000 0.190 116 E C 2.102 178.721 176.600 0.032 0.000 0.982 116 E CA 1.604 58.024 56.400 0.034 0.000 0.803 116 E CB -0.086 29.640 29.700 0.042 0.000 0.755 116 E HN 0.736 nan 8.360 nan 0.000 0.453 117 T N -2.176 112.400 114.554 0.037 0.000 3.023 117 T HA -0.052 4.298 4.350 0.001 0.000 0.266 117 T C 1.878 176.587 174.700 0.014 0.000 1.093 117 T CA 1.383 63.498 62.100 0.024 0.000 1.129 117 T CB -0.099 68.784 68.868 0.024 0.000 0.899 117 T HN 0.197 nan 8.240 nan 0.000 0.491 118 T N -3.093 111.481 114.554 0.034 0.000 2.990 118 T HA 0.475 4.825 4.350 0.001 0.000 0.249 118 T C 1.990 176.690 174.700 -0.001 0.000 1.039 118 T CA 0.739 62.856 62.100 0.029 0.000 1.036 118 T CB -0.297 68.629 68.868 0.096 0.000 0.994 118 T HN 0.882 nan 8.240 nan 0.000 0.489 119 G N 1.720 110.520 108.800 -0.001 0.000 2.162 119 G HA2 -0.235 3.725 3.960 0.001 0.000 0.260 119 G HA3 -0.235 3.725 3.960 0.001 0.000 0.260 119 G C -0.182 174.674 174.900 -0.073 0.000 0.976 119 G CA 0.219 45.303 45.100 -0.026 0.000 0.655 119 G HN 0.718 nan 8.290 nan 0.000 0.533 120 D N 0.494 120.814 120.400 -0.132 0.000 2.352 120 D HA 0.442 5.082 4.640 0.001 0.000 0.245 120 D C 1.514 177.628 176.300 -0.310 0.000 1.224 120 D CA -0.158 53.656 54.000 -0.310 0.000 0.879 120 D CB 0.739 41.161 40.800 -0.630 0.000 1.057 120 D HN 0.073 nan 8.370 nan 0.000 0.491 121 K N 2.861 123.148 120.400 -0.188 0.000 2.439 121 K HA -0.003 4.317 4.320 0.001 0.000 0.197 121 K C 2.028 178.558 176.600 -0.116 0.000 1.041 121 K CA 0.433 56.655 56.287 -0.109 0.000 0.970 121 K CB -0.173 32.293 32.500 -0.056 0.000 0.773 121 K HN 0.515 nan 8.250 nan 0.000 0.479 122 R N -0.538 119.827 120.500 -0.225 0.000 2.105 122 R HA -0.121 4.220 4.340 0.001 0.000 0.239 122 R C 2.047 178.296 176.300 -0.085 0.000 1.135 122 R CA 1.832 57.854 56.100 -0.130 0.000 0.967 122 R CB -0.453 29.747 30.300 -0.167 0.000 0.861 122 R HN 0.400 nan 8.270 nan 0.000 0.442 123 Y N 0.663 120.785 120.300 -0.296 0.000 2.145 123 Y HA -0.178 4.372 4.550 0.001 0.000 0.286 123 Y C 2.855 178.708 175.900 -0.078 0.000 1.145 123 Y CA 1.499 59.369 58.100 -0.383 0.000 1.148 123 Y CB -1.189 37.014 38.460 -0.429 0.000 0.981 123 Y HN 0.167 nan 8.280 nan 0.000 0.507 124 T N -2.812 111.798 114.554 0.095 0.000 2.985 124 T HA -0.095 4.256 4.350 0.001 0.000 0.266 124 T C 1.371 176.123 174.700 0.086 0.000 1.076 124 T CA 1.178 63.319 62.100 0.069 0.000 1.135 124 T CB -0.330 68.558 68.868 0.033 0.000 0.890 124 T HN 0.121 nan 8.240 nan 0.000 0.480 125 D N 0.673 121.134 120.400 0.102 0.000 2.149 125 D HA -0.096 4.545 4.640 0.001 0.000 0.198 125 D C 1.579 177.976 176.300 0.161 0.000 0.990 125 D CA 1.049 55.116 54.000 0.111 0.000 0.839 125 D CB -0.535 40.333 40.800 0.113 0.000 0.948 125 D HN 0.530 nan 8.370 nan 0.000 0.460 126 Y N 1.353 121.740 120.300 0.146 0.000 2.128 126 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 126 Y C 2.181 178.123 175.900 0.070 0.000 1.154 126 Y CA 1.358 59.569 58.100 0.184 0.000 1.149 126 Y CB -0.246 38.456 38.460 0.403 0.000 0.976 126 Y HN -0.178 nan 8.280 nan 0.000 0.505 127 V N 0.691 120.684 119.914 0.133 0.000 2.307 127 V HA -0.288 3.832 4.120 0.001 0.000 0.245 127 V C 2.391 178.230 176.094 -0.425 0.000 1.045 127 V CA 1.975 64.114 62.300 -0.268 0.000 1.024 127 V CB -0.802 30.858 31.823 -0.272 0.000 0.651 127 V HN 0.413 nan 8.190 nan 0.000 0.449 128 Q N 0.353 120.067 119.800 -0.144 0.000 2.045 128 Q HA -0.266 4.074 4.340 0.001 0.000 0.206 128 Q C 2.314 178.303 176.000 -0.019 0.000 0.991 128 Q CA 2.061 57.842 55.803 -0.037 0.000 0.851 128 Q CB -0.831 27.919 28.738 0.020 0.000 0.911 128 Q HN 0.746 nan 8.270 nan 0.000 0.418 129 N N 0.296 118.969 118.700 -0.044 0.000 2.084 129 N HA -0.164 4.576 4.740 0.001 0.000 0.190 129 N C 1.648 177.152 175.510 -0.010 0.000 1.030 129 N CA 0.928 53.964 53.050 -0.024 0.000 0.849 129 N CB 0.177 38.631 38.487 -0.056 0.000 1.012 129 N HN 0.084 nan 8.380 nan 0.000 0.423 130 R N 0.272 120.689 120.500 -0.138 0.000 2.075 130 R HA -0.047 4.293 4.340 0.001 0.000 0.232 130 R C 2.131 178.538 176.300 0.178 0.000 1.126 130 R CA 0.708 56.797 56.100 -0.017 0.000 0.963 130 R CB -1.282 28.959 30.300 -0.099 0.000 0.858 130 R HN 0.324 nan 8.270 nan 0.000 0.435 131 F N 1.216 121.102 119.950 -0.107 0.000 2.146 131 F HA -0.040 4.488 4.527 0.001 0.000 0.298 131 F C 2.353 178.137 175.800 -0.026 0.000 1.096 131 F CA 0.823 58.756 58.000 -0.112 0.000 1.275 131 F CB -0.723 38.181 39.000 -0.160 0.000 1.008 131 F HN -0.017 nan 8.300 nan 0.000 0.480 132 R N -1.034 119.591 120.500 0.209 0.000 2.092 132 R HA -0.175 4.166 4.340 0.001 0.000 0.231 132 R C 2.187 178.582 176.300 0.158 0.000 1.119 132 R CA 1.417 57.605 56.100 0.147 0.000 0.970 132 R CB -0.750 29.627 30.300 0.127 0.000 0.864 132 R HN 0.251 nan 8.270 nan 0.000 0.440 133 F N 1.460 121.444 119.950 0.056 0.000 2.113 133 F HA -0.118 4.410 4.527 0.001 0.000 0.297 133 F C 1.779 177.603 175.800 0.039 0.000 1.103 133 F CA 1.368 59.399 58.000 0.052 0.000 1.248 133 F CB -0.304 38.718 39.000 0.036 0.000 0.999 133 F HN -0.129 nan 8.300 nan 0.000 0.475 134 L N 0.156 121.330 121.223 -0.083 0.000 2.046 134 L HA -0.196 4.145 4.340 0.001 0.000 0.208 134 L C 2.831 179.583 176.870 -0.197 0.000 1.077 134 L CA 1.211 55.920 54.840 -0.218 0.000 0.747 134 L CB -1.278 40.770 42.059 -0.017 0.000 0.896 134 L HN 0.288 nan 8.230 nan 0.000 0.432 135 A N -0.279 122.480 122.820 -0.101 0.000 1.933 135 A HA -0.267 4.054 4.320 0.001 0.000 0.218 135 A C 2.283 179.816 177.584 -0.085 0.000 1.175 135 A CA 1.947 53.930 52.037 -0.090 0.000 0.628 135 A CB -0.491 18.485 19.000 -0.041 0.000 0.814 135 A HN 0.499 nan 8.150 nan 0.000 0.444 136 E N -0.023 120.134 120.200 -0.072 0.000 2.047 136 E HA -0.139 4.211 4.350 0.001 0.000 0.191 136 E C 1.939 178.508 176.600 -0.052 0.000 0.987 136 E CA 1.900 58.290 56.400 -0.017 0.000 0.799 136 E CB -0.128 29.605 29.700 0.056 0.000 0.752 136 E HN 0.544 nan 8.360 nan 0.000 0.449 137 V N -1.864 117.895 119.914 -0.258 0.000 3.052 137 V HA 0.195 4.316 4.120 0.001 0.000 0.254 137 V C 2.259 178.352 176.094 -0.002 0.000 1.100 137 V CA 1.008 63.154 62.300 -0.257 0.000 1.112 137 V CB -0.290 31.194 31.823 -0.565 0.000 0.738 137 V HN 0.299 nan 8.190 nan 0.000 0.469 138 A N 1.669 124.441 122.820 -0.080 0.000 1.892 138 A HA -0.102 4.218 4.320 0.001 0.000 0.218 138 A C 0.753 178.325 177.584 -0.020 0.000 1.188 138 A CA 2.478 54.486 52.037 -0.048 0.000 0.631 138 A CB -2.101 16.815 19.000 -0.140 0.000 0.822 138 A HN 0.624 nan 8.150 nan 0.000 0.447 139 P HA -0.144 nan 4.420 nan 0.000 0.218 139 P C 1.094 178.282 177.300 -0.186 0.000 1.149 139 P CA 1.389 64.388 63.100 -0.168 0.000 0.817 139 P CB -0.270 31.268 31.700 -0.270 0.000 0.785 140 H N -2.052 116.978 119.070 -0.068 0.000 2.363 140 H HA 0.027 4.583 4.556 0.001 0.000 0.301 140 H C 1.943 177.191 175.328 -0.132 0.000 1.074 140 H CA 1.110 57.081 56.048 -0.128 0.000 1.354 140 H CB -0.864 28.755 29.762 -0.239 0.000 1.397 140 H HN 0.156 nan 8.280 nan 0.000 0.516 141 F N 1.509 121.465 119.950 0.010 0.000 2.171 141 F HA -0.115 4.413 4.527 0.000 0.000 0.300 141 F C 2.649 178.460 175.800 0.018 0.000 1.090 141 F CA 1.065 59.057 58.000 -0.013 0.000 1.293 141 F CB -0.093 38.858 39.000 -0.082 0.000 1.013 141 F HN 0.022 nan 8.300 nan 0.000 0.486 142 K N 0.702 121.205 120.400 0.171 0.000 2.032 142 K HA -0.248 4.072 4.320 0.001 0.000 0.209 142 K C 2.441 179.116 176.600 0.125 0.000 1.048 142 K CA 1.550 57.917 56.287 0.134 0.000 0.927 142 K CB -0.179 32.349 32.500 0.046 0.000 0.712 142 K HN 0.134 nan 8.250 nan 0.000 0.441 143 R N 0.514 121.051 120.500 0.062 0.000 2.094 143 R HA -0.154 4.186 4.340 0.001 0.000 0.239 143 R C 2.027 178.368 176.300 0.068 0.000 1.137 143 R CA 2.022 58.147 56.100 0.042 0.000 0.943 143 R CB -0.564 29.749 30.300 0.022 0.000 0.850 143 R HN 0.098 nan 8.270 nan 0.000 0.433 144 V N 0.625 120.591 119.914 0.086 0.000 2.324 144 V HA -0.284 3.837 4.120 0.001 0.000 0.250 144 V C 2.213 178.405 176.094 0.164 0.000 1.060 144 V CA 2.106 64.465 62.300 0.098 0.000 1.042 144 V CB -0.881 30.997 31.823 0.092 0.000 0.650 144 V HN 0.438 nan 8.190 nan 0.000 0.450 145 Y N 1.183 121.516 120.300 0.054 0.000 2.181 145 Y HA -0.215 4.336 4.550 0.001 0.000 0.288 145 Y C 2.504 178.418 175.900 0.025 0.000 1.146 145 Y CA 1.939 60.065 58.100 0.043 0.000 1.164 145 Y CB -0.355 38.130 38.460 0.042 0.000 0.982 145 Y HN 0.406 nan 8.280 nan 0.000 0.515 146 E N -0.281 119.896 120.200 -0.038 0.000 2.072 146 E HA -0.199 4.151 4.350 0.001 0.000 0.191 146 E C 2.064 178.605 176.600 -0.098 0.000 0.985 146 E CA 1.532 57.855 56.400 -0.130 0.000 0.801 146 E CB -0.104 29.567 29.700 -0.047 0.000 0.750 146 E HN 0.626 nan 8.360 nan 0.000 0.452 147 E N 0.226 120.405 120.200 -0.035 0.000 2.076 147 E HA -0.077 4.273 4.350 0.001 0.000 0.190 147 E C 1.698 178.283 176.600 -0.024 0.000 0.979 147 E CA 0.667 57.052 56.400 -0.025 0.000 0.807 147 E CB 0.239 29.938 29.700 -0.002 0.000 0.761 147 E HN -0.011 nan 8.360 nan 0.000 0.454 148 K N -0.889 119.508 120.400 -0.004 0.000 2.354 148 K HA 0.135 4.455 4.320 0.001 0.000 0.194 148 K C 1.212 177.815 176.600 0.004 0.000 1.038 148 K CA 0.740 57.035 56.287 0.014 0.000 1.052 148 K CB 1.361 33.891 32.500 0.050 0.000 0.861 148 K HN 0.260 nan 8.250 nan 0.000 0.535 149 G N 2.788 111.554 108.800 -0.057 0.000 2.184 149 G HA2 -0.319 3.642 3.960 0.001 0.000 0.264 149 G HA3 -0.319 3.642 3.960 0.001 0.000 0.264 149 G C -0.072 174.900 174.900 0.119 0.000 0.975 149 G CA 1.060 46.098 45.100 -0.103 0.000 0.642 149 G HN 0.420 nan 8.290 nan 0.000 0.536 150 K N -1.593 118.965 120.400 0.265 0.000 2.568 150 K HA 0.795 5.116 4.320 0.001 0.000 0.273 150 K C -0.989 175.784 176.600 0.289 0.000 0.951 150 K CA -0.379 56.105 56.287 0.329 0.000 0.854 150 K CB 2.003 34.600 32.500 0.162 0.000 1.424 150 K HN 0.378 nan 8.250 nan 0.000 0.427 151 T N -0.525 114.129 114.554 0.166 0.000 2.648 151 T HA 0.134 4.485 4.350 0.001 0.000 0.304 151 T C -1.703 173.008 174.700 0.018 0.000 1.312 151 T CA -0.542 61.631 62.100 0.122 0.000 1.023 151 T CB 1.399 70.375 68.868 0.180 0.000 1.612 151 T HN 0.746 nan 8.240 nan 0.000 0.487 152 D N 1.326 121.736 120.400 0.015 0.000 2.520 152 D HA 0.062 4.702 4.640 0.001 0.000 0.243 152 D C 1.620 177.822 176.300 -0.164 0.000 1.160 152 D CA 0.927 54.872 54.000 -0.093 0.000 0.877 152 D CB 0.977 41.650 40.800 -0.212 0.000 1.150 152 D HN 0.553 nan 8.370 nan 0.000 0.494 153 S N 3.240 118.868 115.700 -0.119 0.000 2.420 153 S HA -0.277 4.193 4.470 0.001 0.000 0.237 153 S C 1.565 176.076 174.600 -0.149 0.000 1.023 153 S CA 1.057 59.182 58.200 -0.124 0.000 0.991 153 S CB -0.236 62.919 63.200 -0.075 0.000 0.792 153 S HN 0.673 nan 8.310 nan 0.000 0.488 154 Q N 0.022 119.721 119.800 -0.168 0.000 2.167 154 Q HA 0.102 4.442 4.340 0.001 0.000 0.202 154 Q C 1.978 177.841 176.000 -0.228 0.000 0.970 154 Q CA 0.813 56.514 55.803 -0.170 0.000 0.855 154 Q CB -0.207 28.433 28.738 -0.163 0.000 0.911 154 Q HN 0.449 nan 8.270 nan 0.000 0.438 155 L N 0.299 121.319 121.223 -0.337 0.000 2.240 155 L HA -0.063 4.277 4.340 0.001 0.000 0.211 155 L C 2.081 178.774 176.870 -0.295 0.000 1.106 155 L CA 1.125 55.735 54.840 -0.383 0.000 0.793 155 L CB -0.653 41.046 42.059 -0.600 0.000 0.927 155 L HN 0.322 nan 8.230 nan 0.000 0.446 156 L N -0.767 120.281 121.223 -0.292 0.000 2.201 156 L HA -0.224 4.117 4.340 0.001 0.000 0.212 156 L C 2.564 179.295 176.870 -0.231 0.000 1.105 156 L CA 0.850 55.510 54.840 -0.300 0.000 0.775 156 L CB -0.314 41.562 42.059 -0.306 0.000 0.913 156 L HN 0.391 nan 8.230 nan 0.000 0.440 157 Q N 0.646 120.339 119.800 -0.178 0.000 2.079 157 Q HA -0.186 4.155 4.340 0.001 0.000 0.200 157 Q C 2.298 178.231 176.000 -0.112 0.000 0.974 157 Q CA 1.484 57.205 55.803 -0.137 0.000 0.840 157 Q CB 0.068 28.760 28.738 -0.077 0.000 0.898 157 Q HN 0.516 nan 8.270 nan 0.000 0.430 158 I N 0.197 120.698 120.570 -0.114 0.000 2.233 158 I HA -0.263 3.907 4.170 0.001 0.000 0.243 158 I C 2.035 177.985 176.117 -0.279 0.000 1.093 158 I CA 0.849 62.074 61.300 -0.125 0.000 1.380 158 I CB -0.039 37.866 38.000 -0.158 0.000 1.067 158 I HN 0.224 nan 8.210 nan 0.000 0.413 159 L N -0.275 120.798 121.223 -0.250 0.000 2.162 159 L HA -0.016 4.324 4.340 0.001 0.000 0.205 159 L C 0.956 177.696 176.870 -0.216 0.000 1.086 159 L CA 1.028 55.731 54.840 -0.229 0.000 0.778 159 L CB -0.353 41.604 42.059 -0.170 0.000 0.928 159 L HN 0.332 nan 8.230 nan 0.000 0.446 160 T N -2.374 112.021 114.554 -0.266 0.000 3.504 160 T HA 0.351 4.702 4.350 0.001 0.000 0.286 160 T C -2.648 171.657 174.700 -0.658 0.000 1.530 160 T CA -1.735 60.157 62.100 -0.346 0.000 1.652 160 T CB 0.422 69.153 68.868 -0.228 0.000 0.895 160 T HN -0.157 nan 8.240 nan 0.000 0.674 161 P HA 0.186 nan 4.420 nan 0.000 0.269 161 P C -0.320 176.262 177.300 -1.197 0.000 1.209 161 P CA 0.012 62.664 63.100 -0.748 0.000 0.776 161 P CB 0.770 32.102 31.700 -0.613 0.000 0.876 162 H N 0.149 118.840 119.070 -0.631 0.000 3.058 162 H HA 0.545 5.101 4.556 0.001 0.000 0.266 162 H C 0.260 175.428 175.328 -0.266 0.000 1.135 162 H CA -0.181 55.615 56.048 -0.419 0.000 1.174 162 H CB 0.900 30.578 29.762 -0.140 0.000 1.581 162 H HN 0.549 nan 8.280 nan 0.000 0.553 163 A N 0.123 122.736 122.820 -0.344 0.000 2.612 163 A HA 0.317 4.637 4.320 0.001 0.000 0.293 163 A C 0.239 177.792 177.584 -0.053 0.000 1.075 163 A CA -0.678 51.352 52.037 -0.011 0.000 0.680 163 A CB 0.589 19.554 19.000 -0.058 0.000 1.279 163 A HN 0.198 nan 8.150 nan 0.000 0.411 164 L N 0.078 121.313 121.223 0.019 0.000 2.127 164 L HA -0.175 4.165 4.340 0.001 0.000 0.211 164 L C 1.826 178.570 176.870 -0.210 0.000 1.089 164 L CA 2.155 56.924 54.840 -0.117 0.000 0.757 164 L CB -0.502 41.399 42.059 -0.264 0.000 0.899 164 L HN 0.985 nan 8.230 nan 0.000 0.434 165 D N -1.950 118.325 120.400 -0.208 0.000 2.378 165 D HA -0.153 4.487 4.640 0.001 0.000 0.227 165 D C 1.047 177.322 176.300 -0.041 0.000 1.012 165 D CA 0.506 54.400 54.000 -0.178 0.000 0.905 165 D CB -0.221 40.456 40.800 -0.204 0.000 0.895 165 D HN 0.217 nan 8.370 nan 0.000 0.532 166 D N -0.520 119.801 120.400 -0.132 0.000 2.349 166 D HA 0.283 4.923 4.640 0.001 0.000 0.214 166 D C 1.305 177.479 176.300 -0.209 0.000 1.063 166 D CA 0.558 54.475 54.000 -0.138 0.000 0.847 166 D CB 0.935 41.598 40.800 -0.228 0.000 0.933 166 D HN 0.380 nan 8.370 nan 0.000 0.513 167 A N -0.384 122.246 122.820 -0.317 0.000 1.704 167 A HA 0.380 4.700 4.320 0.001 0.000 0.211 167 A C 1.978 179.205 177.584 -0.595 0.000 1.792 167 A CA 0.690 52.377 52.037 -0.583 0.000 1.264 167 A CB -0.417 18.465 19.000 -0.197 0.000 1.235 167 A HN 0.141 nan 8.150 nan 0.000 0.440 168 G N 0.468 109.041 108.800 -0.378 0.000 2.433 168 G HA2 0.063 4.024 3.960 0.001 0.000 0.216 168 G HA3 0.063 4.024 3.960 0.001 0.000 0.216 168 G C 1.717 176.398 174.900 -0.364 0.000 1.186 168 G CA 1.770 46.656 45.100 -0.357 0.000 0.779 168 G HN 0.951 nan 8.290 nan 0.000 0.543 169 A N -0.092 122.516 122.820 -0.354 0.000 1.902 169 A HA 0.075 4.395 4.320 0.001 0.000 0.217 169 A C 2.615 180.118 177.584 -0.134 0.000 1.181 169 A CA 1.956 53.828 52.037 -0.275 0.000 0.623 169 A CB -0.611 18.318 19.000 -0.117 0.000 0.818 169 A HN 0.277 nan 8.150 nan 0.000 0.443 170 V N -1.268 118.549 119.914 -0.161 0.000 2.307 170 V HA -0.270 3.850 4.120 0.001 0.000 0.245 170 V C 2.653 178.610 176.094 -0.228 0.000 1.045 170 V CA 1.772 64.014 62.300 -0.096 0.000 1.024 170 V CB -1.110 30.635 31.823 -0.130 0.000 0.651 170 V HN 0.779 nan 8.190 nan 0.000 0.449 171 C N 0.188 119.243 119.300 -0.408 0.000 2.401 171 C HA -0.222 4.239 4.460 0.001 0.000 0.276 171 C C 3.055 177.925 174.990 -0.200 0.000 1.233 171 C CA 2.212 61.074 59.018 -0.259 0.000 1.753 171 C CB -1.209 26.402 27.740 -0.214 0.000 2.029 171 C HN 0.669 nan 8.230 nan 0.000 0.478 172 T N 1.237 115.684 114.554 -0.179 0.000 2.652 172 T HA -0.022 4.329 4.350 0.001 0.000 0.267 172 T C 1.131 175.788 174.700 -0.072 0.000 1.039 172 T CA 1.312 63.334 62.100 -0.129 0.000 1.153 172 T CB -0.653 68.131 68.868 -0.140 0.000 0.863 172 T HN 0.786 nan 8.240 nan 0.000 0.428 176 K N 1.083 121.488 120.400 0.009 0.000 2.032 176 K HA -0.164 4.157 4.320 0.001 0.000 0.209 176 K C 1.906 178.551 176.600 0.076 0.000 1.048 176 K CA 1.765 58.083 56.287 0.051 0.000 0.927 176 K CB -0.042 32.485 32.500 0.045 0.000 0.712 176 K HN 0.133 nan 8.250 nan 0.000 0.441 177 L N 1.101 122.387 121.223 0.105 0.000 2.131 177 L HA -0.049 4.291 4.340 0.001 0.000 0.206 177 L C 2.313 179.250 176.870 0.112 0.000 1.087 177 L CA 1.434 56.346 54.840 0.121 0.000 0.767 177 L CB -0.309 41.867 42.059 0.195 0.000 0.917 177 L HN 0.006 nan 8.230 nan 0.000 0.441 178 R N -0.785 119.783 120.500 0.113 0.000 2.096 178 R HA -0.115 4.225 4.340 0.001 0.000 0.235 178 R C 2.151 178.529 176.300 0.130 0.000 1.127 178 R CA 1.415 57.592 56.100 0.129 0.000 0.968 178 R CB -0.299 30.105 30.300 0.173 0.000 0.861 178 R HN 0.407 nan 8.270 nan 0.000 0.440 179 L N 0.328 121.634 121.223 0.139 0.000 2.362 179 L HA -0.118 4.223 4.340 0.001 0.000 0.219 179 L C 1.860 178.770 176.870 0.067 0.000 1.134 179 L CA 1.263 56.164 54.840 0.103 0.000 0.807 179 L CB -0.091 42.035 42.059 0.111 0.000 0.927 179 L HN 0.159 nan 8.230 nan 0.000 0.447 180 K N -1.118 119.323 120.400 0.068 0.000 2.379 180 K HA 0.027 4.347 4.320 0.001 0.000 0.194 180 K C -0.079 176.550 176.600 0.048 0.000 1.031 180 K CA 0.223 56.542 56.287 0.053 0.000 1.037 180 K CB 0.367 32.898 32.500 0.052 0.000 0.824 180 K HN -0.003 nan 8.250 nan 0.000 0.516 181 D N 0.041 120.475 120.400 0.056 0.000 2.319 181 D HA 0.086 4.726 4.640 0.001 0.000 0.237 181 D C 0.412 176.744 176.300 0.053 0.000 1.353 181 D CA 0.059 54.090 54.000 0.051 0.000 0.992 181 D CB 0.969 41.803 40.800 0.057 0.000 1.368 181 D HN 0.083 nan 8.370 nan 0.000 0.564 182 E N 1.201 121.423 120.200 0.037 0.000 2.333 182 E HA -0.154 4.196 4.350 0.001 0.000 0.198 182 E C 1.569 178.188 176.600 0.032 0.000 1.007 182 E CA 1.507 57.924 56.400 0.029 0.000 0.845 182 E CB -0.486 29.220 29.700 0.009 0.000 0.766 182 E HN 0.448 nan 8.360 nan 0.000 0.507 183 S N -0.745 114.977 115.700 0.035 0.000 2.561 183 S HA 0.173 4.643 4.470 0.001 0.000 0.225 183 S C 0.887 175.515 174.600 0.045 0.000 0.977 183 S CA 0.109 58.330 58.200 0.035 0.000 0.926 183 S CB -0.347 62.873 63.200 0.033 0.000 0.769 183 S HN 0.398 nan 8.310 nan 0.000 0.533 184 L N 4.238 125.495 121.223 0.057 0.000 2.456 184 L HA 0.363 4.704 4.340 0.001 0.000 0.277 184 L C -2.312 174.589 176.870 0.052 0.000 1.124 184 L CA -1.731 53.150 54.840 0.069 0.000 0.880 184 L CB 0.478 42.594 42.059 0.095 0.000 1.192 184 L HN 0.001 nan 8.230 nan 0.000 0.463 185 P HA 0.034 nan 4.420 nan 0.000 0.214 185 P C 0.342 177.636 177.300 -0.009 0.000 1.807 185 P CA 0.000 63.112 63.100 0.020 0.000 0.921 185 P CB 0.018 31.729 31.700 0.020 0.000 1.835 186 V N -3.541 116.360 119.914 -0.021 0.000 3.444 186 V HA 0.140 4.260 4.120 0.001 0.000 0.308 186 V C 1.522 177.573 176.094 -0.073 0.000 1.371 186 V CA 0.322 62.568 62.300 -0.091 0.000 1.141 186 V CB -0.660 31.049 31.823 -0.191 0.000 1.037 186 V HN 0.000 nan 8.190 nan 0.000 0.433 187 D N 2.543 122.948 120.400 0.008 0.000 2.144 187 D HA -0.057 4.583 4.640 0.001 0.000 0.199 187 D C 2.211 178.509 176.300 -0.003 0.000 0.984 187 D CA 2.024 56.062 54.000 0.062 0.000 0.834 187 D CB -0.266 40.608 40.800 0.123 0.000 0.955 187 D HN 0.435 nan 8.370 nan 0.000 0.465 188 G N 0.143 108.920 108.800 -0.037 0.000 2.418 188 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 188 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 188 G C 1.704 176.529 174.900 -0.126 0.000 1.158 188 G CA 0.673 45.734 45.100 -0.065 0.000 0.771 188 G HN 0.333 nan 8.290 nan 0.000 0.545 189 L N -0.013 121.104 121.223 -0.178 0.000 2.056 189 L HA 0.036 4.376 4.340 0.001 0.000 0.207 189 L C 2.837 179.561 176.870 -0.243 0.000 1.078 189 L CA 0.581 55.233 54.840 -0.312 0.000 0.749 189 L CB -0.339 41.529 42.059 -0.318 0.000 0.901 189 L HN 0.175 nan 8.230 nan 0.000 0.433 190 I N -0.661 119.832 120.570 -0.128 0.000 2.163 190 I HA -0.296 3.874 4.170 0.001 0.000 0.243 190 I C 2.725 178.842 176.117 0.000 0.000 1.085 190 I CA 1.128 62.378 61.300 -0.084 0.000 1.347 190 I CB -0.331 37.483 38.000 -0.309 0.000 1.044 190 I HN 0.354 nan 8.210 nan 0.000 0.408 191 Q N 0.195 119.994 119.800 -0.002 0.000 2.124 191 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 191 Q C 1.909 177.955 176.000 0.076 0.000 0.977 191 Q CA 1.634 57.480 55.803 0.072 0.000 0.850 191 Q CB -0.778 27.998 28.738 0.064 0.000 0.901 191 Q HN 0.504 nan 8.270 nan 0.000 0.429 192 N N -0.127 118.562 118.700 -0.019 0.000 2.106 192 N HA -0.166 4.574 4.740 0.001 0.000 0.188 192 N C 1.553 177.087 175.510 0.040 0.000 1.029 192 N CA 1.165 54.185 53.050 -0.049 0.000 0.848 192 N CB -0.180 38.188 38.487 -0.199 0.000 1.007 192 N HN 0.121 nan 8.380 nan 0.000 0.423 193 Y N -0.434 119.867 120.300 0.001 0.000 2.128 193 Y HA -0.095 4.456 4.550 0.000 0.000 0.284 193 Y C 2.091 178.032 175.900 0.069 0.000 1.154 193 Y CA 1.051 59.157 58.100 0.009 0.000 1.149 193 Y CB -0.977 37.458 38.460 -0.041 0.000 0.976 193 Y HN 0.119 nan 8.280 nan 0.000 0.505 194 F N 0.717 120.732 119.950 0.109 0.000 2.259 194 F HA -0.117 4.410 4.527 0.001 0.000 0.298 194 F C 2.153 177.968 175.800 0.024 0.000 1.088 194 F CA 1.553 59.559 58.000 0.010 0.000 1.358 194 F CB -0.408 38.552 39.000 -0.066 0.000 1.040 194 F HN 0.067 nan 8.300 nan 0.000 0.505 195 D N -0.356 120.117 120.400 0.122 0.000 2.104 195 D HA -0.300 4.340 4.640 0.001 0.000 0.194 195 D C 2.197 178.470 176.300 -0.046 0.000 0.994 195 D CA 1.590 55.616 54.000 0.043 0.000 0.830 195 D CB -0.544 40.307 40.800 0.085 0.000 0.959 195 D HN 0.304 nan 8.370 nan 0.000 0.452 196 F N 0.792 120.698 119.950 -0.073 0.000 2.069 196 F HA -0.136 4.392 4.527 0.001 0.000 0.298 196 F C 2.125 177.827 175.800 -0.164 0.000 1.113 196 F CA 1.541 59.489 58.000 -0.087 0.000 1.214 196 F CB -0.437 38.525 39.000 -0.063 0.000 0.978 196 F HN 0.001 nan 8.300 nan 0.000 0.474 197 I N -0.216 120.156 120.570 -0.330 0.000 2.127 197 I HA -0.303 3.867 4.170 0.001 0.000 0.241 197 I C 2.306 178.113 176.117 -0.517 0.000 1.075 197 I CA 1.669 62.655 61.300 -0.524 0.000 1.334 197 I CB -0.476 37.202 38.000 -0.536 0.000 1.040 197 I HN 0.212 nan 8.210 nan 0.000 0.405 198 I N 0.223 120.432 120.570 -0.602 0.000 2.852 198 I HA -0.106 4.064 4.170 0.001 0.000 0.264 198 I C 1.753 177.762 176.117 -0.180 0.000 1.179 198 I CA 1.341 62.416 61.300 -0.376 0.000 1.480 198 I CB -0.248 37.438 38.000 -0.524 0.000 1.111 198 I HN 0.193 nan 8.210 nan 0.000 0.441 199 N N -0.544 118.030 118.700 -0.211 0.000 2.397 199 N HA 0.101 4.842 4.740 0.001 0.000 0.190 199 N C 1.387 176.798 175.510 -0.166 0.000 1.099 199 N CA 0.443 53.416 53.050 -0.129 0.000 0.876 199 N CB 0.354 38.803 38.487 -0.063 0.000 1.143 199 N HN 0.304 nan 8.380 nan 0.000 0.468 200 K N 0.427 120.631 120.400 -0.326 0.000 2.350 200 K HA 0.100 4.420 4.320 0.001 0.000 0.196 200 K C 0.301 176.640 176.600 -0.435 0.000 1.084 200 K CA -0.108 55.980 56.287 -0.331 0.000 0.967 200 K CB 0.585 32.916 32.500 -0.282 0.000 0.950 200 K HN -0.069 nan 8.250 nan 0.000 0.512 201 E N 1.286 121.009 120.200 -0.795 0.000 2.442 201 E HA -0.112 4.238 4.350 0.001 0.000 0.262 201 E C -0.981 175.592 176.600 -0.045 0.000 1.004 201 E CA -0.048 56.083 56.400 -0.449 0.000 0.928 201 E CB 0.183 29.621 29.700 -0.436 0.000 0.937 201 E HN -0.008 nan 8.360 nan 0.000 0.446 202 Y N 4.026 124.322 120.300 -0.007 0.000 2.597 202 Y HA 0.161 4.711 4.550 0.001 0.000 0.336 202 Y C 0.016 175.971 175.900 0.092 0.000 1.216 202 Y CA 0.628 58.755 58.100 0.045 0.000 1.463 202 Y CB 0.490 38.990 38.460 0.068 0.000 1.303 202 Y HN 0.521 nan 8.280 nan 0.000 0.576 203 R N 4.753 124.839 120.500 -0.689 0.000 2.808 203 R HA 0.492 4.832 4.340 0.001 0.000 0.272 203 R C -1.017 174.896 176.300 -0.645 0.000 0.995 203 R CA -1.092 54.741 56.100 -0.445 0.000 0.917 203 R CB 1.573 31.704 30.300 -0.281 0.000 1.217 203 R HN 0.638 nan 8.270 nan 0.000 0.471 204 L N 0.924 121.969 121.223 -0.296 0.000 2.468 204 L HA 0.081 4.421 4.340 0.001 0.000 0.253 204 L C 1.721 178.489 176.870 -0.170 0.000 1.237 204 L CA 0.278 55.020 54.840 -0.164 0.000 0.823 204 L CB 0.268 42.286 42.059 -0.067 0.000 1.124 204 L HN 0.896 nan 8.230 nan 0.000 0.504 205 A N 0.833 123.603 122.820 -0.083 0.000 1.940 205 A HA -0.211 4.109 4.320 0.001 0.000 0.219 205 A C 1.585 179.119 177.584 -0.083 0.000 1.176 205 A CA 1.865 53.861 52.037 -0.069 0.000 0.631 205 A CB -0.656 18.333 19.000 -0.019 0.000 0.814 205 A HN 0.936 nan 8.150 nan 0.000 0.446 206 D N -2.266 118.079 120.400 -0.091 0.000 2.349 206 D HA 0.273 4.914 4.640 0.001 0.000 0.224 206 D C 1.147 177.359 176.300 -0.145 0.000 1.029 206 D CA 1.048 54.987 54.000 -0.101 0.000 0.879 206 D CB -0.478 40.264 40.800 -0.095 0.000 0.906 206 D HN 0.808 nan 8.370 nan 0.000 0.528 207 G N -0.482 108.210 108.800 -0.181 0.000 2.213 207 G HA2 -0.258 3.702 3.960 0.001 0.000 0.236 207 G HA3 -0.258 3.702 3.960 0.001 0.000 0.236 207 G C 0.431 175.131 174.900 -0.334 0.000 0.991 207 G CA 0.157 45.119 45.100 -0.231 0.000 0.629 207 G HN 0.451 nan 8.290 nan 0.000 0.517 208 T N 2.795 117.152 114.554 -0.329 0.000 2.867 208 T HA 0.404 4.754 4.350 0.001 0.000 0.297 208 T C 0.466 174.984 174.700 -0.304 0.000 0.989 208 T CA -0.003 61.835 62.100 -0.437 0.000 1.159 208 T CB 0.327 68.863 68.868 -0.553 0.000 0.928 208 T HN 0.215 nan 8.240 nan 0.000 0.538 209 F N 2.283 122.177 119.950 -0.094 0.000 2.612 209 F HA 0.360 4.887 4.527 0.001 0.000 0.389 209 F C 0.934 176.780 175.800 0.077 0.000 1.055 209 F CA -0.373 57.653 58.000 0.042 0.000 1.232 209 F CB -0.531 38.592 39.000 0.206 0.000 1.044 209 F HN 0.715 nan 8.300 nan 0.000 0.560 210 A N 4.945 127.958 122.820 0.321 0.000 2.564 210 A HA 0.942 5.262 4.320 0.001 0.000 0.288 210 A C -0.605 177.229 177.584 0.417 0.000 1.164 210 A CA -1.096 51.156 52.037 0.357 0.000 0.712 210 A CB 1.833 21.026 19.000 0.322 0.000 1.303 210 A HN 0.678 nan 8.150 nan 0.000 0.418 211 R N -0.118 120.617 120.500 0.393 0.000 2.867 211 R HA 0.468 4.809 4.340 0.001 0.000 0.268 211 R C -0.948 175.459 176.300 0.178 0.000 1.014 211 R CA -0.921 55.321 56.100 0.235 0.000 0.946 211 R CB 1.345 31.712 30.300 0.112 0.000 1.208 211 R HN 0.668 nan 8.270 nan 0.000 0.477 212 N N 1.499 120.199 118.700 0.000 0.000 2.238 212 N HA 0.048 4.789 4.740 0.001 0.000 0.222 212 N C -0.652 174.892 175.510 0.058 0.000 1.133 212 N CA 0.069 53.096 53.050 -0.038 0.000 0.854 212 N CB 0.621 38.966 38.487 -0.236 0.000 1.041 212 N HN 0.440 nan 8.380 nan 0.000 0.510 213 R N -0.102 120.492 120.500 0.157 0.000 2.686 213 R HA 0.484 4.825 4.340 0.001 0.000 0.283 213 R C -2.469 174.096 176.300 0.441 0.000 0.978 213 R CA -1.288 54.942 56.100 0.217 0.000 0.897 213 R CB 1.794 32.194 30.300 0.168 0.000 1.192 213 R HN -0.262 nan 8.270 nan 0.000 0.457 214 P HA -0.016 nan 4.420 nan 0.000 0.245 214 P C -0.647 176.724 177.300 0.118 0.000 1.212 214 P CA 0.674 63.871 63.100 0.162 0.000 0.774 214 P CB 0.538 32.287 31.700 0.081 0.000 0.999 215 Q N -0.560 119.324 119.800 0.140 0.000 2.495 215 Q HA 0.352 4.693 4.340 0.001 0.000 0.287 215 Q C -0.456 175.602 176.000 0.097 0.000 1.078 215 Q CA -1.071 54.789 55.803 0.094 0.000 0.793 215 Q CB 1.963 30.752 28.738 0.084 0.000 1.459 215 Q HN -0.139 nan 8.270 nan 0.000 0.422 216 R N 1.380 121.914 120.500 0.057 0.000 2.623 216 R HA 0.033 4.373 4.340 0.001 0.000 0.271 216 R C -0.440 175.928 176.300 0.114 0.000 1.043 216 R CA 0.522 56.655 56.100 0.055 0.000 1.083 216 R CB -0.118 30.203 30.300 0.035 0.000 0.974 216 R HN 0.532 nan 8.270 nan 0.000 0.436 217 N N 1.773 120.583 118.700 0.183 0.000 2.696 217 N HA -0.177 4.563 4.740 0.001 0.000 0.256 217 N C -1.442 174.238 175.510 0.284 0.000 1.031 217 N CA 1.625 54.847 53.050 0.287 0.000 0.730 217 N CB -1.053 37.578 38.487 0.240 0.000 0.894 217 N HN 0.620 nan 8.380 nan 0.000 0.544 218 T N 0.885 115.635 114.554 0.328 0.000 2.795 218 T HA 0.549 4.900 4.350 0.001 0.000 0.282 218 T C 0.839 175.843 174.700 0.507 0.000 0.980 218 T CA -0.616 61.714 62.100 0.383 0.000 1.012 218 T CB 1.430 70.518 68.868 0.367 0.000 0.936 218 T HN 0.104 nan 8.240 nan 0.000 0.457 219 L N 2.882 124.422 121.223 0.529 0.000 2.289 219 L HA 0.483 4.824 4.340 0.001 0.000 0.285 219 L C -0.828 176.377 176.870 0.558 0.000 1.049 219 L CA -0.785 54.373 54.840 0.529 0.000 0.804 219 L CB 0.928 43.196 42.059 0.349 0.000 1.195 219 L HN 0.603 nan 8.230 nan 0.000 0.428 220 W N 3.349 124.855 121.300 0.344 0.000 2.429 220 W HA 0.300 4.960 4.660 0.000 0.000 0.314 220 W C 0.746 177.450 176.519 0.308 0.000 1.062 220 W CA -0.596 56.900 57.345 0.252 0.000 1.211 220 W CB 1.210 30.791 29.460 0.203 0.000 1.305 220 W HN 0.329 nan 8.180 nan 0.000 0.476 221 L N 2.869 124.383 121.223 0.485 0.000 2.081 221 L HA -0.243 4.098 4.340 0.001 0.000 0.212 221 L C 1.384 178.421 176.870 0.278 0.000 1.080 221 L CA 2.179 57.219 54.840 0.333 0.000 0.754 221 L CB -0.654 41.636 42.059 0.384 0.000 0.893 221 L HN 0.419 nan 8.230 nan 0.000 0.433 222 D N -0.529 120.185 120.400 0.522 0.000 2.221 222 D HA -0.134 4.506 4.640 0.001 0.000 0.204 222 D C 0.789 177.154 176.300 0.109 0.000 0.982 222 D CA 1.051 55.303 54.000 0.421 0.000 0.857 222 D CB -0.252 40.863 40.800 0.526 0.000 0.934 222 D HN 0.449 nan 8.370 nan 0.000 0.475 228 I N 1.697 122.284 120.570 0.029 0.000 2.286 228 I HA 0.018 4.188 4.170 0.001 0.000 0.245 228 I C -0.432 175.708 176.117 0.040 0.000 1.104 228 I CA 0.882 62.254 61.300 0.119 0.000 1.397 228 I CB -0.613 37.480 38.000 0.154 0.000 1.072 228 I HN 0.086 nan 8.210 nan 0.000 0.417 229 P HA -0.178 nan 4.420 nan 0.000 0.216 229 P C 1.517 178.782 177.300 -0.060 0.000 1.150 229 P CA 1.758 64.821 63.100 -0.061 0.000 0.837 229 P CB -0.004 31.602 31.700 -0.156 0.000 0.786 230 A N -0.633 122.136 122.820 -0.085 0.000 1.877 230 A HA -0.169 4.151 4.320 0.001 0.000 0.216 230 A C 2.315 179.935 177.584 0.059 0.000 1.186 230 A CA 1.941 53.962 52.037 -0.027 0.000 0.620 230 A CB -1.716 17.283 19.000 -0.002 0.000 0.822 230 A HN 0.030 nan 8.150 nan 0.000 0.443 231 V N -0.100 119.905 119.914 0.153 0.000 2.295 231 V HA -0.241 3.880 4.120 0.001 0.000 0.246 231 V C 3.067 179.180 176.094 0.032 0.000 1.049 231 V CA 1.932 64.328 62.300 0.159 0.000 1.024 231 V CB -1.387 30.576 31.823 0.232 0.000 0.648 231 V HN 0.619 nan 8.190 nan 0.000 0.447 232 A N -0.817 122.027 122.820 0.039 0.000 1.883 232 A HA -0.172 4.148 4.320 0.001 0.000 0.217 232 A C 1.674 179.257 177.584 -0.003 0.000 1.186 232 A CA 1.296 53.343 52.037 0.016 0.000 0.624 232 A CB -0.365 18.639 19.000 0.007 0.000 0.822 232 A HN 0.554 nan 8.150 nan 0.000 0.444 236 R N -0.471 120.079 120.500 0.084 0.000 2.173 236 R HA 0.321 4.661 4.340 0.001 0.000 0.208 236 R C 1.833 178.193 176.300 0.099 0.000 1.035 236 R CA 1.206 57.352 56.100 0.077 0.000 1.004 236 R CB -0.233 30.109 30.300 0.070 0.000 0.917 236 R HN 0.548 nan 8.270 nan 0.000 0.462 237 Y N 0.852 121.133 120.300 -0.032 0.000 2.389 237 Y HA 0.060 4.610 4.550 0.000 0.000 0.292 237 Y C 0.304 176.188 175.900 -0.026 0.000 1.117 237 Y CA 0.484 58.557 58.100 -0.045 0.000 1.195 237 Y CB 0.634 39.035 38.460 -0.098 0.000 1.076 237 Y HN -0.181 nan 8.280 nan 0.000 0.548 238 D N 0.708 121.185 120.400 0.128 0.000 2.473 238 D HA 0.185 4.825 4.640 0.001 0.000 0.226 238 D C 1.092 177.411 176.300 0.031 0.000 1.089 238 D CA 0.426 54.468 54.000 0.070 0.000 0.883 238 D CB 1.244 42.158 40.800 0.190 0.000 1.029 238 D HN 0.324 nan 8.370 nan 0.000 0.517 239 K N 3.406 123.793 120.400 -0.021 0.000 2.074 239 K HA -0.194 4.126 4.320 0.001 0.000 0.209 239 K C 1.500 178.087 176.600 -0.021 0.000 1.048 239 K CA 1.410 57.685 56.287 -0.020 0.000 0.926 239 K CB -0.658 31.820 32.500 -0.037 0.000 0.713 239 K HN 0.494 nan 8.250 nan 0.000 0.444 240 E N -0.389 119.795 120.200 -0.028 0.000 2.204 240 E HA -0.051 4.300 4.350 0.001 0.000 0.195 240 E C 1.694 178.248 176.600 -0.077 0.000 0.990 240 E CA 1.304 57.680 56.400 -0.040 0.000 0.821 240 E CB -0.131 29.550 29.700 -0.032 0.000 0.750 240 E HN 0.642 nan 8.360 nan 0.000 0.477 241 A N 0.640 123.393 122.820 -0.112 0.000 2.535 241 A HA 0.118 4.438 4.320 0.001 0.000 0.273 241 A C 1.736 179.179 177.584 -0.235 0.000 1.267 241 A CA -0.110 51.750 52.037 -0.294 0.000 0.940 241 A CB 0.052 18.698 19.000 -0.590 0.000 1.101 241 A HN 0.055 nan 8.150 nan 0.000 0.521 242 K N 0.818 121.181 120.400 -0.062 0.000 2.020 242 K HA -0.228 4.093 4.320 0.001 0.000 0.212 242 K C 1.411 178.022 176.600 0.018 0.000 1.050 242 K CA 2.082 58.378 56.287 0.015 0.000 0.929 242 K CB -0.184 32.331 32.500 0.025 0.000 0.714 242 K HN 0.421 nan 8.250 nan 0.000 0.443 243 N N 1.069 119.772 118.700 0.004 0.000 2.120 243 N HA -0.176 4.564 4.740 0.001 0.000 0.188 243 N C 1.628 177.158 175.510 0.033 0.000 1.024 243 N CA 1.240 54.319 53.050 0.048 0.000 0.852 243 N CB -0.213 38.298 38.487 0.040 0.000 1.003 243 N HN 0.327 nan 8.380 nan 0.000 0.424 244 K N -0.086 120.274 120.400 -0.068 0.000 2.057 244 K HA -0.146 4.174 4.320 0.001 0.000 0.207 244 K C 1.448 178.062 176.600 0.024 0.000 1.049 244 K CA 1.221 57.452 56.287 -0.095 0.000 0.931 244 K CB -0.105 32.227 32.500 -0.281 0.000 0.714 244 K HN 0.086 nan 8.250 nan 0.000 0.440 245 Y N 0.959 121.300 120.300 0.069 0.000 2.286 245 Y HA -0.020 4.530 4.550 0.001 0.000 0.293 245 Y C 2.005 177.926 175.900 0.035 0.000 1.124 245 Y CA 0.459 58.606 58.100 0.078 0.000 1.178 245 Y CB -0.451 38.052 38.460 0.072 0.000 1.010 245 Y HN -0.012 nan 8.280 nan 0.000 0.536 246 L N -0.660 120.640 121.223 0.129 0.000 2.042 246 L HA -0.262 4.078 4.340 0.001 0.000 0.210 246 L C 2.633 179.499 176.870 -0.007 0.000 1.076 246 L CA 1.404 56.218 54.840 -0.043 0.000 0.749 246 L CB -0.838 41.123 42.059 -0.162 0.000 0.893 246 L HN 0.201 nan 8.230 nan 0.000 0.432 247 A N -0.331 122.565 122.820 0.127 0.000 1.898 247 A HA -0.233 4.087 4.320 0.001 0.000 0.216 247 A C 2.190 179.848 177.584 0.122 0.000 1.181 247 A CA 1.780 53.920 52.037 0.172 0.000 0.620 247 A CB -0.415 18.682 19.000 0.161 0.000 0.819 247 A HN 0.381 nan 8.150 nan 0.000 0.442 248 E N 0.310 120.589 120.200 0.131 0.000 2.072 248 E HA -0.025 4.325 4.350 0.001 0.000 0.191 248 E C 2.006 178.664 176.600 0.097 0.000 0.985 248 E CA 1.461 57.926 56.400 0.109 0.000 0.801 248 E CB -0.463 29.340 29.700 0.172 0.000 0.750 248 E HN 0.450 nan 8.360 nan 0.000 0.452 249 A N 0.088 122.979 122.820 0.119 0.000 1.883 249 A HA -0.171 4.149 4.320 0.001 0.000 0.217 249 A C 2.504 180.156 177.584 0.114 0.000 1.186 249 A CA 1.812 53.915 52.037 0.110 0.000 0.624 249 A CB -0.893 18.147 19.000 0.066 0.000 0.822 249 A HN 0.203 nan 8.150 nan 0.000 0.444 250 V N 0.235 120.192 119.914 0.071 0.000 2.343 250 V HA -0.270 3.850 4.120 0.001 0.000 0.247 250 V C 2.548 178.740 176.094 0.164 0.000 1.051 250 V CA 2.385 64.749 62.300 0.106 0.000 1.036 250 V CB -0.661 31.226 31.823 0.107 0.000 0.654 250 V HN 0.695 nan 8.190 nan 0.000 0.451 251 K N -0.508 119.961 120.400 0.115 0.000 2.032 251 K HA -0.240 4.081 4.320 0.001 0.000 0.209 251 K C 2.338 178.974 176.600 0.060 0.000 1.048 251 K CA 1.583 57.913 56.287 0.073 0.000 0.927 251 K CB -0.131 32.384 32.500 0.025 0.000 0.712 251 K HN 0.383 nan 8.250 nan 0.000 0.441 252 Q N -0.016 119.822 119.800 0.063 0.000 2.030 252 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 252 Q C 2.027 178.193 176.000 0.277 0.000 0.986 252 Q CA 1.656 57.529 55.803 0.117 0.000 0.843 252 Q CB -0.546 28.282 28.738 0.150 0.000 0.904 252 Q HN 0.368 nan 8.270 nan 0.000 0.420 253 F N 1.158 121.178 119.950 0.116 0.000 2.091 253 F HA -0.228 4.299 4.527 0.001 0.000 0.299 253 F C 2.103 177.921 175.800 0.030 0.000 1.103 253 F CA 1.381 59.424 58.000 0.071 0.000 1.228 253 F CB -0.180 38.828 39.000 0.015 0.000 0.984 253 F HN -0.013 nan 8.300 nan 0.000 0.477 254 L N -0.590 120.778 121.223 0.242 0.000 2.179 254 L HA -0.151 4.189 4.340 0.001 0.000 0.208 254 L C 2.387 179.252 176.870 -0.008 0.000 1.096 254 L CA 0.921 55.841 54.840 0.133 0.000 0.779 254 L CB -0.702 41.485 42.059 0.212 0.000 0.922 254 L HN 0.216 nan 8.230 nan 0.000 0.443 255 Q N -0.669 119.113 119.800 -0.031 0.000 2.123 255 Q HA -0.143 4.197 4.340 0.001 0.000 0.199 255 Q C 2.172 178.019 176.000 -0.256 0.000 0.966 255 Q CA 1.426 57.138 55.803 -0.153 0.000 0.845 255 Q CB -0.043 28.578 28.738 -0.195 0.000 0.907 255 Q HN 0.356 nan 8.270 nan 0.000 0.439 256 F N 0.557 120.365 119.950 -0.236 0.000 2.051 256 F HA -0.206 4.322 4.527 0.001 0.000 0.296 256 F C 2.436 178.065 175.800 -0.285 0.000 1.122 256 F CA 1.320 59.163 58.000 -0.262 0.000 1.201 256 F CB -0.571 38.278 39.000 -0.252 0.000 0.978 256 F HN 0.057 nan 8.300 nan 0.000 0.472 257 A N -0.176 122.526 122.820 -0.197 0.000 1.933 257 A HA -0.199 4.122 4.320 0.001 0.000 0.218 257 A C 1.821 179.309 177.584 -0.161 0.000 1.175 257 A CA 2.062 53.899 52.037 -0.333 0.000 0.628 257 A CB -0.873 17.394 19.000 -1.221 0.000 0.814 257 A HN 0.324 nan 8.150 nan 0.000 0.444 258 D N -0.383 119.955 120.400 -0.103 0.000 2.218 258 D HA -0.041 4.599 4.640 0.001 0.000 0.204 258 D C 1.267 177.521 176.300 -0.077 0.000 0.976 258 D CA 0.764 54.773 54.000 0.014 0.000 0.853 258 D CB -0.073 40.737 40.800 0.018 0.000 0.939 258 D HN 0.486 nan 8.370 nan 0.000 0.481 262 I N 7.508 127.557 120.570 -0.868 0.000 2.555 262 I HA 0.296 4.466 4.170 0.001 0.000 0.275 262 I C -1.889 173.802 176.117 -0.710 0.000 1.082 262 I CA -1.643 59.344 61.300 -0.522 0.000 1.167 262 I CB 1.398 39.196 38.000 -0.336 0.000 1.312 262 I HN 0.344 nan 8.210 nan 0.000 0.493 263 P HA -0.165 nan 4.420 nan 0.000 0.217 263 P C 1.033 178.242 177.300 -0.152 0.000 1.148 263 P CA 1.343 64.324 63.100 -0.199 0.000 0.828 263 P CB 0.318 32.041 31.700 0.038 0.000 0.783 264 E N -0.264 119.852 120.200 -0.139 0.000 2.204 264 E HA -0.125 4.225 4.350 0.001 0.000 0.194 264 E C 1.700 178.238 176.600 -0.104 0.000 0.989 264 E CA 1.175 57.521 56.400 -0.089 0.000 0.824 264 E CB -0.442 29.217 29.700 -0.067 0.000 0.756 264 E HN 0.358 nan 8.360 nan 0.000 0.477 265 K N -1.477 118.819 120.400 -0.173 0.000 2.370 265 K HA 0.205 4.525 4.320 0.001 0.000 0.194 265 K C 0.827 177.336 176.600 -0.151 0.000 1.070 265 K CA 0.492 56.693 56.287 -0.143 0.000 0.998 265 K CB 0.868 33.280 32.500 -0.146 0.000 0.911 265 K HN 0.174 nan 8.250 nan 0.000 0.533 266 G N 2.231 110.858 108.800 -0.288 0.000 2.221 266 G HA2 -0.251 3.709 3.960 0.001 0.000 0.265 266 G HA3 -0.251 3.709 3.960 0.001 0.000 0.265 266 G C -0.193 174.640 174.900 -0.111 0.000 1.041 266 G CA 0.308 45.305 45.100 -0.171 0.000 0.807 266 G HN 0.130 nan 8.290 nan 0.000 0.502 267 L N -2.187 118.782 121.223 -0.425 0.000 2.341 267 L HA 0.705 5.045 4.340 0.001 0.000 0.254 267 L C -0.377 176.281 176.870 -0.353 0.000 1.040 267 L CA -1.588 53.183 54.840 -0.115 0.000 0.837 267 L CB 1.548 43.599 42.059 -0.013 0.000 1.425 267 L HN 0.030 nan 8.230 nan 0.000 0.414 268 Y N 0.228 120.499 120.300 -0.047 0.000 2.387 268 Y HA 0.455 5.006 4.550 0.001 0.000 0.336 268 Y C 0.109 176.050 175.900 0.069 0.000 1.067 268 Y CA -0.720 57.383 58.100 0.006 0.000 1.114 268 Y CB 1.495 39.971 38.460 0.027 0.000 1.208 268 Y HN 0.431 nan 8.280 nan 0.000 0.458 269 R N 1.618 122.274 120.500 0.259 0.000 2.594 269 R HA 0.121 4.462 4.340 0.001 0.000 0.272 269 R C 0.719 177.241 176.300 0.370 0.000 1.074 269 R CA -0.400 55.862 56.100 0.270 0.000 1.105 269 R CB 0.534 30.990 30.300 0.259 0.000 1.008 269 R HN 0.929 nan 8.270 nan 0.000 0.472 270 H N 1.043 120.257 119.070 0.239 0.000 2.389 270 H HA 0.017 4.573 4.556 0.001 0.000 0.299 270 H C 0.208 175.653 175.328 0.196 0.000 1.081 270 H CA 0.798 56.998 56.048 0.255 0.000 1.345 270 H CB 0.419 30.332 29.762 0.252 0.000 1.393 270 H HN 0.758 nan 8.280 nan 0.000 0.520 271 G N -1.160 107.732 108.800 0.154 0.000 2.642 271 G HA2 0.368 4.328 3.960 0.001 0.000 0.293 271 G HA3 0.368 4.328 3.960 0.001 0.000 0.293 271 G C -2.272 172.853 174.900 0.375 0.000 1.341 271 G CA -0.671 44.471 45.100 0.069 0.000 0.916 271 G HN 0.321 nan 8.290 nan 0.000 0.474 272 W N 1.604 122.992 121.300 0.146 0.000 3.216 272 W HA 0.538 5.198 4.660 0.001 0.000 0.335 272 W C -1.542 175.069 176.519 0.153 0.000 1.077 272 W CA -0.598 56.827 57.345 0.133 0.000 1.252 272 W CB 1.770 31.229 29.460 -0.001 0.000 1.312 272 W HN 0.411 nan 8.180 nan 0.000 0.446 273 V N 6.188 126.022 119.914 -0.134 0.000 2.370 273 V HA 0.104 4.224 4.120 0.001 0.000 0.279 273 V C 1.050 176.781 176.094 -0.605 0.000 1.029 273 V CA -0.190 61.996 62.300 -0.190 0.000 0.870 273 V CB 1.569 33.340 31.823 -0.088 0.000 0.984 273 V HN 0.787 nan 8.190 nan 0.000 0.451 274 E N 3.327 123.219 120.200 -0.512 0.000 2.118 274 E HA -0.209 4.141 4.350 0.001 0.000 0.195 274 E C 2.030 178.445 176.600 -0.309 0.000 0.992 274 E CA 1.759 57.794 56.400 -0.608 0.000 0.804 274 E CB 0.173 29.844 29.700 -0.049 0.000 0.741 274 E HN 0.874 nan 8.360 nan 0.000 0.458 275 S N -0.281 115.309 115.700 -0.184 0.000 2.481 275 S HA 0.021 4.492 4.470 0.001 0.000 0.231 275 S C 1.004 175.498 174.600 -0.177 0.000 0.996 275 S CA 0.084 58.207 58.200 -0.129 0.000 0.942 275 S CB 0.119 63.267 63.200 -0.088 0.000 0.768 275 S HN -0.003 nan 8.310 nan 0.000 0.520 276 S N 2.463 118.009 115.700 -0.257 0.000 2.549 276 S HA 0.268 4.738 4.470 0.001 0.000 0.279 276 S C 1.440 175.765 174.600 -0.458 0.000 1.321 276 S CA 0.122 58.111 58.200 -0.352 0.000 1.054 276 S CB 1.262 64.200 63.200 -0.437 0.000 0.899 276 S HN 0.700 nan 8.310 nan 0.000 0.497 277 T N -0.852 113.489 114.554 -0.354 0.000 3.067 277 T HA 0.109 4.460 4.350 0.001 0.000 0.261 277 T C 0.004 174.481 174.700 -0.372 0.000 1.110 277 T CA 0.378 62.304 62.100 -0.291 0.000 1.113 277 T CB -0.025 68.745 68.868 -0.163 0.000 0.917 277 T HN 0.389 nan 8.240 nan 0.000 0.499 278 D N 0.548 120.666 120.400 -0.470 0.000 2.527 278 D HA 0.384 5.024 4.640 0.001 0.000 0.233 278 D C -0.894 175.051 176.300 -0.593 0.000 1.063 278 D CA -0.624 53.132 54.000 -0.405 0.000 0.880 278 D CB 1.259 41.940 40.800 -0.198 0.000 1.457 278 D HN 0.214 nan 8.370 nan 0.000 0.475 279 H N 0.916 119.968 119.070 -0.030 0.000 2.541 279 H HA 0.321 4.878 4.556 0.001 0.000 0.246 279 H C -2.216 173.170 175.328 0.097 0.000 1.341 279 H CA -1.433 54.624 56.048 0.015 0.000 1.469 279 H CB 0.548 30.376 29.762 0.110 0.000 1.472 279 H HN 0.005 nan 8.280 nan 0.000 0.503 280 P HA 0.085 nan 4.420 nan 0.000 0.266 280 P C -0.331 177.069 177.300 0.167 0.000 1.195 280 P CA -0.096 63.096 63.100 0.154 0.000 0.768 280 P CB 0.861 32.733 31.700 0.287 0.000 0.838 281 A N 3.215 125.984 122.820 -0.086 0.000 2.258 281 A HA 0.570 4.891 4.320 0.001 0.000 0.316 281 A C -1.012 176.329 177.584 -0.405 0.000 1.279 281 A CA -0.402 51.586 52.037 -0.082 0.000 0.876 281 A CB -0.255 18.709 19.000 -0.060 0.000 1.170 281 A HN 0.391 nan 8.150 nan 0.000 0.520 282 F N 1.847 121.829 119.950 0.054 0.000 2.366 282 F HA 0.269 4.796 4.527 0.001 0.000 0.366 282 F C 0.228 175.973 175.800 -0.091 0.000 1.096 282 F CA -0.556 57.380 58.000 -0.107 0.000 1.060 282 F CB 1.536 40.334 39.000 -0.337 0.000 1.282 282 F HN 0.506 nan 8.300 nan 0.000 0.450 283 C N 3.498 122.823 119.300 0.042 0.000 2.861 283 C HA 0.041 4.501 4.460 0.001 0.000 0.542 283 C C 0.254 175.302 174.990 0.097 0.000 1.074 283 C CA -1.043 58.028 59.018 0.089 0.000 1.232 283 C CB -2.135 25.638 27.740 0.055 0.000 1.433 283 C HN 0.733 nan 8.230 nan 0.000 0.606 284 W N 1.659 122.865 121.300 -0.156 0.000 2.322 284 W HA 0.382 5.043 4.660 0.001 0.000 0.328 284 W C 0.949 177.395 176.519 -0.122 0.000 1.395 284 W CA 0.047 57.256 57.345 -0.227 0.000 1.267 284 W CB 0.527 29.756 29.460 -0.385 0.000 1.259 284 W HN 0.678 nan 8.180 nan 0.000 0.560 285 A N 6.012 128.595 122.820 -0.395 0.000 1.877 285 A HA -0.225 4.096 4.320 0.001 0.000 0.216 285 A C 2.147 179.259 177.584 -0.787 0.000 1.186 285 A CA 1.937 53.740 52.037 -0.390 0.000 0.620 285 A CB -0.617 18.268 19.000 -0.191 0.000 0.822 285 A HN 0.793 nan 8.150 nan 0.000 0.443 286 R N -0.421 119.224 120.500 -1.425 0.000 2.081 286 R HA -0.074 4.266 4.340 0.001 0.000 0.235 286 R C 2.237 177.723 176.300 -1.355 0.000 1.131 286 R CA 1.560 56.773 56.100 -1.479 0.000 0.960 286 R CB -0.429 28.951 30.300 -1.533 0.000 0.856 286 R HN 0.418 nan 8.270 nan 0.000 0.436 287 A N 0.818 122.955 122.820 -1.138 0.000 1.969 287 A HA -0.123 4.197 4.320 0.001 0.000 0.218 287 A C 1.806 179.315 177.584 -0.124 0.000 1.169 287 A CA 1.362 53.232 52.037 -0.278 0.000 0.635 287 A CB -0.583 18.556 19.000 0.232 0.000 0.810 287 A HN 0.455 nan 8.150 nan 0.000 0.445 288 N N 0.013 118.632 118.700 -0.135 0.000 2.223 288 N HA -0.134 4.607 4.740 0.001 0.000 0.185 288 N C 1.879 177.463 175.510 0.125 0.000 1.016 288 N CA 1.255 54.384 53.050 0.130 0.000 0.863 288 N CB -0.301 38.333 38.487 0.246 0.000 0.983 288 N HN 0.505 nan 8.380 nan 0.000 0.429 289 G N 0.079 108.726 108.800 -0.255 0.000 2.421 289 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 289 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 289 G C 1.336 176.079 174.900 -0.262 0.000 1.171 289 G CA 0.315 45.139 45.100 -0.460 0.000 0.775 289 G HN 0.420 nan 8.290 nan 0.000 0.543 290 W N 0.902 122.039 121.300 -0.272 0.000 2.342 290 W HA 0.008 4.669 4.660 0.000 0.000 0.297 290 W C 3.025 179.482 176.519 -0.104 0.000 1.213 290 W CA 0.403 57.574 57.345 -0.289 0.000 1.251 290 W CB 0.068 29.433 29.460 -0.159 0.000 1.136 290 W HN 0.299 nan 8.180 nan 0.000 0.526 291 A N -0.154 122.744 122.820 0.131 0.000 1.930 291 A HA -0.157 4.164 4.320 0.001 0.000 0.217 291 A C 1.852 179.570 177.584 0.222 0.000 1.175 291 A CA 1.248 53.261 52.037 -0.040 0.000 0.627 291 A CB -0.835 17.841 19.000 -0.541 0.000 0.815 291 A HN 0.246 nan 8.150 nan 0.000 0.443 292 L N -0.885 120.546 121.223 0.346 0.000 2.056 292 L HA -0.072 4.268 4.340 0.001 0.000 0.207 292 L C 2.219 179.290 176.870 0.335 0.000 1.078 292 L CA 1.556 56.642 54.840 0.411 0.000 0.749 292 L CB -0.507 41.671 42.059 0.199 0.000 0.901 292 L HN 0.367 nan 8.230 nan 0.000 0.433 293 L N -1.255 120.090 121.223 0.204 0.000 2.093 293 L HA -0.143 4.197 4.340 0.001 0.000 0.208 293 L C 2.310 179.347 176.870 0.278 0.000 1.085 293 L CA 2.132 57.069 54.840 0.161 0.000 0.755 293 L CB -1.080 40.966 42.059 -0.022 0.000 0.904 293 L HN 0.279 nan 8.230 nan 0.000 0.435 294 T N -0.008 114.758 114.554 0.353 0.000 2.684 294 T HA -0.196 4.155 4.350 0.001 0.000 0.267 294 T C 1.930 176.792 174.700 0.270 0.000 1.036 294 T CA 1.477 63.791 62.100 0.356 0.000 1.148 294 T CB -0.560 68.492 68.868 0.307 0.000 0.863 294 T HN 0.523 nan 8.240 nan 0.000 0.436 295 A N 0.646 123.655 122.820 0.316 0.000 1.908 295 A HA -0.158 4.162 4.320 0.001 0.000 0.218 295 A C 2.732 180.204 177.584 -0.187 0.000 1.181 295 A CA 1.719 53.797 52.037 0.068 0.000 0.627 295 A CB -1.373 17.808 19.000 0.301 0.000 0.818 295 A HN 0.648 nan 8.150 nan 0.000 0.445 296 C N -0.624 118.648 119.300 -0.047 0.000 2.432 296 C HA -0.075 4.386 4.460 0.001 0.000 0.277 296 C C 2.699 177.794 174.990 0.174 0.000 1.249 296 C CA 1.069 60.146 59.018 0.099 0.000 1.725 296 C CB -1.108 26.759 27.740 0.213 0.000 2.028 296 C HN 0.602 nan 8.230 nan 0.000 0.477 297 E N 0.491 120.787 120.200 0.161 0.000 2.077 297 E HA -0.183 4.168 4.350 0.001 0.000 0.193 297 E C 2.012 178.666 176.600 0.091 0.000 0.989 297 E CA 0.967 57.468 56.400 0.168 0.000 0.800 297 E CB -0.548 29.274 29.700 0.203 0.000 0.746 297 E HN 0.549 nan 8.360 nan 0.000 0.452 298 L N 0.735 121.965 121.223 0.012 0.000 2.044 298 L HA -0.080 4.260 4.340 0.001 0.000 0.205 298 L C 2.255 179.040 176.870 -0.142 0.000 1.075 298 L CA 1.329 56.119 54.840 -0.084 0.000 0.747 298 L CB -0.524 41.435 42.059 -0.166 0.000 0.903 298 L HN 0.040 nan 8.230 nan 0.000 0.435 299 L N -0.552 120.533 121.223 -0.230 0.000 2.275 299 L HA -0.165 4.175 4.340 0.001 0.000 0.215 299 L C 1.916 178.824 176.870 0.062 0.000 1.119 299 L CA 0.705 55.360 54.840 -0.308 0.000 0.790 299 L CB -0.707 40.779 42.059 -0.955 0.000 0.919 299 L HN 0.267 nan 8.230 nan 0.000 0.443 300 D N -0.606 119.929 120.400 0.225 0.000 2.219 300 D HA -0.113 4.528 4.640 0.001 0.000 0.205 300 D C 2.144 178.531 176.300 0.145 0.000 0.970 300 D CA 0.991 55.159 54.000 0.280 0.000 0.851 300 D CB 0.265 41.241 40.800 0.293 0.000 0.943 300 D HN 0.156 nan 8.370 nan 0.000 0.488 301 V N 0.277 120.229 119.914 0.064 0.000 2.788 301 V HA 0.061 4.181 4.120 0.001 0.000 0.241 301 V C 1.226 177.305 176.094 -0.025 0.000 1.083 301 V CA 0.064 62.378 62.300 0.022 0.000 1.103 301 V CB 0.205 32.029 31.823 0.001 0.000 0.800 301 V HN 0.083 nan 8.190 nan 0.000 0.476 302 L N 2.360 123.531 121.223 -0.087 0.000 2.540 302 L HA 0.134 4.475 4.340 0.001 0.000 0.276 302 L C -2.042 174.814 176.870 -0.025 0.000 1.212 302 L CA -1.252 53.502 54.840 -0.143 0.000 0.893 302 L CB -0.261 41.676 42.059 -0.203 0.000 1.138 302 L HN 0.139 nan 8.230 nan 0.000 0.491 303 P HA -0.033 nan 4.420 nan 0.000 0.266 303 P C 0.284 177.640 177.300 0.093 0.000 1.193 303 P CA 0.009 63.160 63.100 0.087 0.000 0.770 303 P CB 0.478 32.265 31.700 0.145 0.000 0.836 304 E N 1.305 121.551 120.200 0.075 0.000 2.338 304 E HA -0.150 4.200 4.350 0.001 0.000 0.197 304 E C 0.484 177.121 176.600 0.060 0.000 1.007 304 E CA 1.032 57.469 56.400 0.063 0.000 0.849 304 E CB -0.089 29.649 29.700 0.063 0.000 0.774 304 E HN 0.601 nan 8.360 nan 0.000 0.506 305 D N -0.728 119.714 120.400 0.071 0.000 2.388 305 D HA -0.096 4.545 4.640 0.001 0.000 0.221 305 D C -0.006 176.326 176.300 0.052 0.000 1.133 305 D CA -0.535 53.493 54.000 0.047 0.000 0.831 305 D CB -0.798 40.019 40.800 0.027 0.000 0.962 305 D HN 0.016 nan 8.370 nan 0.000 0.502 306 Y N 2.402 122.692 120.300 -0.016 0.000 2.620 306 Y HA 0.106 4.656 4.550 0.001 0.000 0.330 306 Y C -1.137 174.751 175.900 -0.020 0.000 1.186 306 Y CA -1.405 56.685 58.100 -0.017 0.000 1.467 306 Y CB 0.963 39.408 38.460 -0.024 0.000 1.262 306 Y HN -0.141 nan 8.280 nan 0.000 0.550 307 P HA -0.168 nan 4.420 nan 0.000 0.218 307 P C 0.376 177.603 177.300 -0.122 0.000 1.149 307 P CA 1.396 64.331 63.100 -0.276 0.000 0.817 307 P CB 0.422 31.924 31.700 -0.330 0.000 0.785 308 Q N -1.065 118.713 119.800 -0.036 0.000 2.360 308 Q HA 0.124 4.465 4.340 0.001 0.000 0.202 308 Q C 2.125 178.203 176.000 0.130 0.000 0.915 308 Q CA 0.124 55.992 55.803 0.109 0.000 0.943 308 Q CB -0.603 28.248 28.738 0.188 0.000 1.064 308 Q HN 0.183 nan 8.270 nan 0.000 0.511 309 R N 0.744 121.335 120.500 0.152 0.000 2.091 309 R HA -0.128 4.212 4.340 0.001 0.000 0.238 309 R C -0.918 175.365 176.300 -0.027 0.000 1.136 309 R CA 1.431 57.554 56.100 0.038 0.000 0.959 309 R CB -0.764 29.559 30.300 0.038 0.000 0.856 309 R HN 0.196 nan 8.270 nan 0.000 0.437 310 P HA -0.178 nan 4.420 nan 0.000 0.216 310 P C 0.606 177.892 177.300 -0.024 0.000 1.150 310 P CA 1.386 64.471 63.100 -0.024 0.000 0.843 310 P CB 0.022 31.712 31.700 -0.016 0.000 0.787 311 K N -0.181 120.222 120.400 0.005 0.000 2.025 311 K HA -0.042 4.279 4.320 0.001 0.000 0.207 311 K C 0.807 177.465 176.600 0.096 0.000 1.049 311 K CA 0.818 57.124 56.287 0.032 0.000 0.933 311 K CB -1.021 31.537 32.500 0.096 0.000 0.714 311 K HN -0.142 nan 8.250 nan 0.000 0.438 315 Y N 0.896 121.178 120.300 -0.030 0.000 2.181 315 Y HA -0.084 4.466 4.550 0.000 0.000 0.288 315 Y C 2.268 178.161 175.900 -0.011 0.000 1.146 315 Y CA 1.373 59.397 58.100 -0.126 0.000 1.164 315 Y CB -0.393 38.117 38.460 0.083 0.000 0.982 315 Y HN 0.060 nan 8.280 nan 0.000 0.515 316 F N 0.797 120.839 119.950 0.152 0.000 2.075 316 F HA -0.210 4.318 4.527 0.000 0.000 0.297 316 F C 2.335 178.184 175.800 0.081 0.000 1.113 316 F CA 1.683 59.756 58.000 0.122 0.000 1.218 316 F CB -0.516 38.464 39.000 -0.034 0.000 0.984 316 F HN -0.150 nan 8.300 nan 0.000 0.472 317 R N 0.045 120.496 120.500 -0.082 0.000 2.105 317 R HA -0.138 4.202 4.340 0.001 0.000 0.239 317 R C 2.428 178.655 176.300 -0.121 0.000 1.135 317 R CA 1.273 57.262 56.100 -0.185 0.000 0.967 317 R CB -0.868 29.418 30.300 -0.023 0.000 0.861 317 R HN 0.409 nan 8.270 nan 0.000 0.442 318 A N 0.122 122.932 122.820 -0.018 0.000 1.930 318 A HA -0.206 4.114 4.320 0.001 0.000 0.217 318 A C 1.930 179.653 177.584 0.233 0.000 1.175 318 A CA 1.361 53.461 52.037 0.105 0.000 0.627 318 A CB -0.741 18.351 19.000 0.153 0.000 0.815 318 A HN 0.449 nan 8.150 nan 0.000 0.443 319 H N -0.843 118.270 119.070 0.072 0.000 2.389 319 H HA -0.068 4.488 4.556 0.001 0.000 0.299 319 H C 2.027 177.289 175.328 -0.109 0.000 1.081 319 H CA 1.258 57.390 56.048 0.140 0.000 1.345 319 H CB 0.211 30.111 29.762 0.231 0.000 1.393 319 H HN 0.248 nan 8.280 nan 0.000 0.520 320 V N 1.221 120.932 119.914 -0.338 0.000 2.287 320 V HA -0.299 3.822 4.120 0.001 0.000 0.248 320 V C 2.534 178.453 176.094 -0.292 0.000 1.053 320 V CA 2.042 64.025 62.300 -0.528 0.000 1.027 320 V CB -0.454 30.900 31.823 -0.783 0.000 0.646 320 V HN 0.441 nan 8.190 nan 0.000 0.447 321 R N -0.071 120.354 120.500 -0.126 0.000 2.073 321 R HA -0.120 4.220 4.340 0.001 0.000 0.234 321 R C 2.479 178.792 176.300 0.022 0.000 1.134 321 R CA 1.587 57.695 56.100 0.014 0.000 0.952 321 R CB -0.899 29.434 30.300 0.054 0.000 0.850 321 R HN 0.597 nan 8.270 nan 0.000 0.433 322 G N 0.297 109.114 108.800 0.029 0.000 2.402 322 G HA2 -0.189 3.772 3.960 0.001 0.000 0.216 322 G HA3 -0.189 3.772 3.960 0.001 0.000 0.216 322 G C 1.479 176.376 174.900 -0.004 0.000 1.162 322 G CA 0.603 45.725 45.100 0.036 0.000 0.777 322 G HN 0.117 nan 8.290 nan 0.000 0.539 323 V N 1.774 121.613 119.914 -0.126 0.000 2.307 323 V HA -0.188 3.932 4.120 0.001 0.000 0.245 323 V C 3.367 179.465 176.094 0.007 0.000 1.045 323 V CA 2.504 64.632 62.300 -0.286 0.000 1.024 323 V CB -1.014 30.290 31.823 -0.865 0.000 0.651 323 V HN 0.642 nan 8.190 nan 0.000 0.449 324 T N -0.910 113.655 114.554 0.019 0.000 2.867 324 T HA -0.093 4.257 4.350 0.001 0.000 0.268 324 T C 1.895 176.723 174.700 0.213 0.000 1.057 324 T CA 1.280 63.524 62.100 0.239 0.000 1.136 324 T CB -0.498 68.506 68.868 0.226 0.000 0.874 324 T HN 0.456 nan 8.240 nan 0.000 0.466 325 A N 1.374 124.272 122.820 0.131 0.000 2.070 325 A HA 0.222 4.542 4.320 0.001 0.000 0.220 325 A C 2.115 179.743 177.584 0.073 0.000 1.159 325 A CA 0.937 53.023 52.037 0.082 0.000 0.656 325 A CB -0.728 18.306 19.000 0.057 0.000 0.800 325 A HN 0.599 nan 8.150 nan 0.000 0.453 326 L N -0.591 120.713 121.223 0.135 0.000 2.700 326 L HA 0.142 4.482 4.340 0.001 0.000 0.234 326 L C 0.938 177.800 176.870 -0.013 0.000 1.156 326 L CA -0.326 54.587 54.840 0.121 0.000 0.946 326 L CB -0.104 42.065 42.059 0.184 0.000 1.216 326 L HN 0.463 nan 8.230 nan 0.000 0.493 327 Q N 1.769 121.420 119.800 -0.248 0.000 2.300 327 Q HA 0.054 4.394 4.340 0.001 0.000 0.280 327 Q C 0.534 176.256 176.000 -0.463 0.000 1.033 327 Q CA -0.068 55.167 55.803 -0.946 0.000 0.903 327 Q CB 0.901 29.115 28.738 -0.873 0.000 1.195 327 Q HN 0.402 nan 8.270 nan 0.000 0.386 328 S N 2.226 117.655 115.700 -0.451 0.000 2.624 328 S HA 0.237 4.707 4.470 0.001 0.000 0.263 328 S C 1.171 175.677 174.600 -0.157 0.000 1.287 328 S CA -0.340 57.752 58.200 -0.179 0.000 0.990 328 S CB 1.208 64.295 63.200 -0.188 0.000 0.950 328 S HN 0.805 nan 8.310 nan 0.000 0.561 329 G N 0.063 108.831 108.800 -0.053 0.000 2.535 329 G HA2 -0.069 3.892 3.960 0.001 0.000 0.218 329 G HA3 -0.069 3.892 3.960 0.001 0.000 0.218 329 G C 0.945 175.843 174.900 -0.004 0.000 1.122 329 G CA 0.242 45.328 45.100 -0.023 0.000 0.769 329 G HN 0.738 nan 8.290 nan 0.000 0.549 330 E N -0.336 119.861 120.200 -0.006 0.000 2.474 330 E HA 0.188 4.538 4.350 0.001 0.000 0.195 330 E C 1.960 178.515 176.600 -0.076 0.000 1.039 330 E CA 0.570 57.000 56.400 0.051 0.000 0.881 330 E CB 0.265 30.085 29.700 0.199 0.000 0.970 330 E HN 0.403 nan 8.360 nan 0.000 0.486 331 G N 0.912 109.588 108.800 -0.206 0.000 2.268 331 G HA2 -0.286 3.675 3.960 0.001 0.000 0.240 331 G HA3 -0.286 3.675 3.960 0.001 0.000 0.240 331 G C 0.255 174.833 174.900 -0.537 0.000 1.010 331 G CA 0.075 44.943 45.100 -0.386 0.000 0.618 331 G HN 0.217 nan 8.290 nan 0.000 0.516 332 F N 0.532 120.325 119.950 -0.261 0.000 2.403 332 F HA 0.609 5.137 4.527 0.001 0.000 0.320 332 F C 1.152 176.774 175.800 -0.298 0.000 1.176 332 F CA -0.422 57.493 58.000 -0.142 0.000 1.206 332 F CB 0.428 39.358 39.000 -0.117 0.000 1.235 332 F HN 0.037 nan 8.300 nan 0.000 0.565 333 W N 0.721 122.100 121.300 0.131 0.000 2.509 333 W HA 0.263 4.924 4.660 0.000 0.000 0.351 333 W C -0.078 176.398 176.519 -0.071 0.000 1.107 333 W CA -0.702 56.671 57.345 0.048 0.000 1.264 333 W CB 0.845 30.419 29.460 0.190 0.000 1.312 333 W HN 0.256 nan 8.180 nan 0.000 0.608 334 H N 1.477 120.672 119.070 0.209 0.000 2.582 334 H HA -0.022 4.534 4.556 0.001 0.000 0.345 334 H C 1.085 176.378 175.328 -0.058 0.000 1.104 334 H CA 0.159 56.219 56.048 0.020 0.000 1.390 334 H CB 1.623 31.368 29.762 -0.028 0.000 1.461 334 H HN 0.347 nan 8.280 nan 0.000 0.551 335 Q N 2.619 122.334 119.800 -0.141 0.000 2.096 335 Q HA -0.103 4.237 4.340 0.001 0.000 0.208 335 Q C -0.172 175.805 176.000 -0.037 0.000 0.993 335 Q CA 1.538 57.190 55.803 -0.251 0.000 0.862 335 Q CB -0.050 28.233 28.738 -0.757 0.000 0.915 335 Q HN 0.551 nan 8.270 nan 0.000 0.416 336 L N 1.353 122.511 121.223 -0.109 0.000 2.280 336 L HA 0.221 4.562 4.340 0.001 0.000 0.287 336 L C 0.743 177.617 176.870 0.006 0.000 1.023 336 L CA -0.465 54.352 54.840 -0.039 0.000 0.819 336 L CB 1.101 43.112 42.059 -0.081 0.000 1.212 336 L HN 0.272 nan 8.230 nan 0.000 0.420 337 L N 2.160 123.421 121.223 0.062 0.000 2.083 337 L HA -0.183 4.157 4.340 0.001 0.000 0.209 337 L C 1.458 178.382 176.870 0.089 0.000 1.083 337 L CA 1.210 56.128 54.840 0.131 0.000 0.752 337 L CB -0.194 41.938 42.059 0.122 0.000 0.899 337 L HN 0.787 nan 8.230 nan 0.000 0.433 338 D N -2.153 118.261 120.400 0.024 0.000 2.388 338 D HA 0.024 4.664 4.640 0.001 0.000 0.221 338 D C -0.110 176.163 176.300 -0.045 0.000 1.133 338 D CA -0.169 53.826 54.000 -0.008 0.000 0.831 338 D CB -0.397 40.397 40.800 -0.009 0.000 0.962 338 D HN 0.088 nan 8.370 nan 0.000 0.502 339 C N 2.539 121.783 119.300 -0.094 0.000 2.437 339 C HA 0.237 4.697 4.460 0.001 0.000 0.307 339 C C 1.372 176.159 174.990 -0.340 0.000 1.093 339 C CA -1.034 57.913 59.018 -0.118 0.000 1.463 339 C CB -0.102 27.601 27.740 -0.061 0.000 1.926 339 C HN 0.347 nan 8.230 nan 0.000 0.420 340 N N 1.358 119.820 118.700 -0.397 0.000 2.571 340 N HA -0.107 4.633 4.740 0.001 0.000 0.189 340 N C 0.616 175.860 175.510 -0.444 0.000 1.154 340 N CA 0.864 53.436 53.050 -0.798 0.000 0.907 340 N CB -0.143 38.090 38.487 -0.422 0.000 0.977 340 N HN 0.732 nan 8.380 nan 0.000 0.449 341 D N -1.068 119.236 120.400 -0.161 0.000 2.363 341 D HA 0.020 4.660 4.640 0.001 0.000 0.214 341 D C -0.072 176.282 176.300 0.090 0.000 1.093 341 D CA -0.301 53.727 54.000 0.047 0.000 0.837 341 D CB -0.446 40.441 40.800 0.146 0.000 0.948 341 D HN 0.238 nan 8.370 nan 0.000 0.507 342 S N 0.001 115.622 115.700 -0.132 0.000 2.654 342 S HA 0.455 4.925 4.470 0.001 0.000 0.283 342 S C 0.163 174.782 174.600 0.031 0.000 1.180 342 S CA -1.035 56.973 58.200 -0.321 0.000 1.021 342 S CB 0.611 63.324 63.200 -0.813 0.000 1.018 342 S HN 0.270 nan 8.310 nan 0.000 0.532 343 Y N 0.757 121.023 120.300 -0.057 0.000 2.457 343 Y HA 0.497 5.048 4.550 0.000 0.000 0.341 343 Y C -0.245 175.616 175.900 -0.064 0.000 1.240 343 Y CA -1.297 56.776 58.100 -0.044 0.000 1.437 343 Y CB -0.020 38.384 38.460 -0.094 0.000 1.328 343 Y HN 0.554 nan 8.280 nan 0.000 0.588 344 L N 3.733 124.983 121.223 0.045 0.000 2.360 344 L HA 0.236 4.577 4.340 0.001 0.000 0.276 344 L C 0.291 177.120 176.870 -0.067 0.000 1.121 344 L CA -0.064 54.676 54.840 -0.167 0.000 0.845 344 L CB 0.559 42.382 42.059 -0.393 0.000 1.143 344 L HN 0.712 nan 8.230 nan 0.000 0.452 345 E N 1.860 122.055 120.200 -0.007 0.000 2.187 345 E HA 0.239 4.590 4.350 0.001 0.000 0.268 345 E C -0.003 176.644 176.600 0.079 0.000 0.896 345 E CA -0.300 56.139 56.400 0.064 0.000 0.766 345 E CB 2.097 31.812 29.700 0.026 0.000 1.142 345 E HN 0.577 nan 8.360 nan 0.000 0.408 346 T N 1.627 116.211 114.554 0.051 0.000 2.809 346 T HA -0.115 4.235 4.350 0.001 0.000 0.260 346 T C 1.756 176.449 174.700 -0.010 0.000 1.039 346 T CA 1.659 63.827 62.100 0.114 0.000 1.141 346 T CB -0.014 68.883 68.868 0.048 0.000 0.869 346 T HN 0.569 nan 8.240 nan 0.000 0.437 347 S N 2.337 117.980 115.700 -0.096 0.000 2.368 347 S HA -0.022 4.448 4.470 0.001 0.000 0.225 347 S C 2.453 176.822 174.600 -0.384 0.000 1.030 347 S CA 1.000 59.082 58.200 -0.196 0.000 0.999 347 S CB -0.754 62.352 63.200 -0.157 0.000 0.844 347 S HN 0.472 nan 8.310 nan 0.000 0.459 348 A N 1.852 124.383 122.820 -0.481 0.000 1.902 348 A HA -0.040 4.280 4.320 0.001 0.000 0.217 348 A C 2.442 179.510 177.584 -0.860 0.000 1.181 348 A CA 2.134 53.674 52.037 -0.828 0.000 0.623 348 A CB -1.757 16.808 19.000 -0.725 0.000 0.818 348 A HN 0.574 nan 8.150 nan 0.000 0.443 349 T N 0.392 114.788 114.554 -0.264 0.000 2.684 349 T HA -0.089 4.261 4.350 0.001 0.000 0.267 349 T C 2.212 176.877 174.700 -0.058 0.000 1.036 349 T CA 1.775 63.922 62.100 0.079 0.000 1.148 349 T CB -0.491 68.592 68.868 0.358 0.000 0.863 349 T HN 0.620 nan 8.240 nan 0.000 0.436 350 A N 1.080 123.831 122.820 -0.115 0.000 1.877 350 A HA -0.032 4.289 4.320 0.001 0.000 0.216 350 A C 2.290 179.805 177.584 -0.115 0.000 1.186 350 A CA 1.293 53.296 52.037 -0.056 0.000 0.620 350 A CB -0.822 18.147 19.000 -0.050 0.000 0.822 350 A HN 0.524 nan 8.150 nan 0.000 0.443 351 I N -1.489 118.884 120.570 -0.329 0.000 2.151 351 I HA -0.327 3.844 4.170 0.001 0.000 0.243 351 I C 2.412 178.363 176.117 -0.276 0.000 1.080 351 I CA 1.607 62.680 61.300 -0.378 0.000 1.339 351 I CB -0.562 37.036 38.000 -0.670 0.000 1.039 351 I HN 0.397 nan 8.210 nan 0.000 0.409 352 Y N 0.259 120.343 120.300 -0.360 0.000 2.181 352 Y HA -0.183 4.367 4.550 0.001 0.000 0.288 352 Y C 2.601 178.343 175.900 -0.262 0.000 1.146 352 Y CA 0.785 58.601 58.100 -0.473 0.000 1.164 352 Y CB -1.467 36.371 38.460 -1.036 0.000 0.982 352 Y HN -0.060 nan 8.280 nan 0.000 0.515 353 V N -0.447 119.489 119.914 0.036 0.000 2.287 353 V HA -0.346 3.775 4.120 0.001 0.000 0.248 353 V C 2.141 178.248 176.094 0.020 0.000 1.053 353 V CA 2.160 64.519 62.300 0.099 0.000 1.027 353 V CB -1.038 30.911 31.823 0.211 0.000 0.646 353 V HN 0.482 nan 8.190 nan 0.000 0.447 354 Y N 0.549 120.801 120.300 -0.081 0.000 2.097 354 Y HA -0.317 4.233 4.550 0.000 0.000 0.282 354 Y C 2.593 178.398 175.900 -0.158 0.000 1.152 354 Y CA 1.916 59.909 58.100 -0.178 0.000 1.136 354 Y CB -0.919 37.319 38.460 -0.370 0.000 0.975 354 Y HN 0.251 nan 8.280 nan 0.000 0.498 355 C N 0.482 119.595 119.300 -0.311 0.000 2.413 355 C HA -0.175 4.285 4.460 0.001 0.000 0.276 355 C C 2.851 177.741 174.990 -0.166 0.000 1.248 355 C CA 1.298 60.158 59.018 -0.264 0.000 1.742 355 C CB -1.530 26.233 27.740 0.037 0.000 2.017 355 C HN 0.637 nan 8.230 nan 0.000 0.481 356 L N 0.942 122.080 121.223 -0.143 0.000 2.027 356 L HA -0.104 4.237 4.340 0.001 0.000 0.206 356 L C 2.911 179.694 176.870 -0.146 0.000 1.074 356 L CA 1.568 56.334 54.840 -0.123 0.000 0.745 356 L CB -0.824 41.177 42.059 -0.096 0.000 0.898 356 L HN 0.309 nan 8.230 nan 0.000 0.433 357 A N -0.604 122.109 122.820 -0.179 0.000 1.902 357 A HA -0.301 4.019 4.320 0.001 0.000 0.217 357 A C 2.120 179.558 177.584 -0.244 0.000 1.181 357 A CA 1.989 53.917 52.037 -0.181 0.000 0.623 357 A CB -0.839 18.070 19.000 -0.150 0.000 0.818 357 A HN 0.494 nan 8.150 nan 0.000 0.443 358 H N 0.000 118.762 119.070 -0.514 0.000 2.321 358 H HA 0.022 4.579 4.556 0.000 0.000 0.300 358 H C 2.195 177.193 175.328 -0.550 0.000 1.087 358 H CA 1.940 57.636 56.048 -0.586 0.000 1.319 358 H CB -0.289 28.920 29.762 -0.921 0.000 1.379 358 H HN 0.388 nan 8.280 nan 0.000 0.501 359 A N 0.253 122.858 122.820 -0.359 0.000 1.933 359 A HA -0.082 4.239 4.320 0.001 0.000 0.218 359 A C 2.547 179.968 177.584 -0.272 0.000 1.175 359 A CA 1.538 53.432 52.037 -0.239 0.000 0.628 359 A CB -0.717 18.510 19.000 0.379 0.000 0.814 359 A HN 0.499 nan 8.150 nan 0.000 0.444 360 I N 0.022 120.471 120.570 -0.201 0.000 2.202 360 I HA -0.237 3.933 4.170 0.001 0.000 0.242 360 I C 2.069 178.049 176.117 -0.229 0.000 1.091 360 I CA 1.107 62.318 61.300 -0.149 0.000 1.368 360 I CB -0.452 37.482 38.000 -0.109 0.000 1.058 360 I HN 0.265 nan 8.210 nan 0.000 0.410 361 N N 1.018 119.534 118.700 -0.306 0.000 2.149 361 N HA -0.157 4.583 4.740 0.001 0.000 0.188 361 N C 1.603 176.855 175.510 -0.430 0.000 1.019 361 N CA 1.142 54.005 53.050 -0.312 0.000 0.857 361 N CB -0.217 38.091 38.487 -0.297 0.000 0.997 361 N HN 0.296 nan 8.380 nan 0.000 0.426 362 K N -0.164 119.789 120.400 -0.745 0.000 2.459 362 K HA 0.097 4.417 4.320 0.001 0.000 0.193 362 K C 0.904 177.133 176.600 -0.619 0.000 1.030 362 K CA 0.474 56.203 56.287 -0.929 0.000 1.026 362 K CB 0.037 31.334 32.500 -2.006 0.000 0.809 362 K HN 0.309 nan 8.250 nan 0.000 0.504 363 G N 0.784 109.361 108.800 -0.371 0.000 2.143 363 G HA2 -0.182 3.779 3.960 0.001 0.000 0.249 363 G HA3 -0.182 3.779 3.960 0.001 0.000 0.249 363 G C 0.504 175.464 174.900 0.099 0.000 0.981 363 G CA 0.200 45.242 45.100 -0.097 0.000 0.665 363 G HN 0.215 nan 8.290 nan 0.000 0.528 364 W N 0.137 121.428 121.300 -0.015 0.000 2.523 364 W HA 0.451 5.112 4.660 0.001 0.000 0.278 364 W C 1.726 178.300 176.519 0.092 0.000 1.236 364 W CA 0.829 58.201 57.345 0.045 0.000 1.306 364 W CB -0.336 29.163 29.460 0.065 0.000 1.101 364 W HN 0.601 nan 8.180 nan 0.000 0.577 365 I N -2.067 118.672 120.570 0.282 0.000 3.074 365 I HA 0.457 4.627 4.170 0.001 0.000 0.310 365 I C -0.925 175.307 176.117 0.192 0.000 1.153 365 I CA -1.076 60.356 61.300 0.220 0.000 0.993 365 I CB 2.242 40.305 38.000 0.106 0.000 1.237 365 I HN -0.382 nan 8.210 nan 0.000 0.443 366 D N 2.426 122.977 120.400 0.252 0.000 2.351 366 D HA 0.467 5.107 4.640 0.001 0.000 0.251 366 D C 0.960 177.307 176.300 0.077 0.000 1.137 366 D CA 0.369 54.445 54.000 0.128 0.000 0.879 366 D CB 1.991 42.825 40.800 0.056 0.000 1.181 366 D HN 0.697 nan 8.370 nan 0.000 0.448 367 A N 3.919 126.749 122.820 0.016 0.000 1.898 367 A HA -0.103 4.217 4.320 0.001 0.000 0.216 367 A C 2.125 179.645 177.584 -0.106 0.000 1.181 367 A CA 0.871 52.884 52.037 -0.039 0.000 0.620 367 A CB -0.570 18.456 19.000 0.044 0.000 0.819 367 A HN 0.771 nan 8.150 nan 0.000 0.442 368 I N -0.261 120.264 120.570 -0.074 0.000 2.226 368 I HA -0.267 3.903 4.170 0.001 0.000 0.245 368 I C 2.933 178.934 176.117 -0.194 0.000 1.100 368 I CA 1.095 62.330 61.300 -0.108 0.000 1.374 368 I CB -0.252 37.689 38.000 -0.098 0.000 1.057 368 I HN 0.356 nan 8.210 nan 0.000 0.413 369 A N -0.163 122.491 122.820 -0.276 0.000 1.897 369 A HA -0.172 4.148 4.320 0.001 0.000 0.215 369 A C 1.854 179.060 177.584 -0.630 0.000 1.181 369 A CA 1.575 53.302 52.037 -0.516 0.000 0.620 369 A CB -0.554 17.985 19.000 -0.769 0.000 0.821 369 A HN 0.453 nan 8.150 nan 0.000 0.443 370 Y N -1.007 119.201 120.300 -0.153 0.000 2.462 370 Y HA 0.252 4.802 4.550 0.000 0.000 0.253 370 Y C 2.511 178.224 175.900 -0.311 0.000 1.095 370 Y CA -0.381 57.615 58.100 -0.173 0.000 1.283 370 Y CB -0.706 37.678 38.460 -0.126 0.000 1.138 370 Y HN 0.264 nan 8.280 nan 0.000 0.522 371 G N 1.755 110.266 108.800 -0.481 0.000 2.476 371 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 371 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 371 G C -0.686 173.775 174.900 -0.732 0.000 1.164 371 G CA 0.990 45.373 45.100 -1.196 0.000 0.768 371 G HN 0.271 nan 8.290 nan 0.000 0.560 372 P HA 0.023 nan 4.420 nan 0.000 0.221 372 P C 2.017 179.305 177.300 -0.019 0.000 1.150 372 P CA 0.422 63.492 63.100 -0.051 0.000 0.800 372 P CB 0.049 31.755 31.700 0.009 0.000 0.787 373 V N 0.427 120.334 119.914 -0.012 0.000 2.261 373 V HA -0.252 3.868 4.120 0.001 0.000 0.246 373 V C 2.487 178.644 176.094 0.105 0.000 1.047 373 V CA 2.345 64.689 62.300 0.073 0.000 1.015 373 V CB -1.758 30.175 31.823 0.183 0.000 0.642 373 V HN 0.102 nan 8.190 nan 0.000 0.446 374 A N -0.603 122.252 122.820 0.059 0.000 1.877 374 A HA -0.322 3.998 4.320 0.001 0.000 0.216 374 A C 2.251 179.883 177.584 0.081 0.000 1.186 374 A CA 2.272 54.352 52.037 0.071 0.000 0.620 374 A CB -0.600 18.387 19.000 -0.021 0.000 0.822 374 A HN 0.599 nan 8.150 nan 0.000 0.443 375 Q N -0.960 118.863 119.800 0.039 0.000 2.050 375 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 375 Q C 1.962 177.983 176.000 0.035 0.000 0.980 375 Q CA 1.806 57.640 55.803 0.052 0.000 0.840 375 Q CB -0.290 28.514 28.738 0.110 0.000 0.898 375 Q HN 0.544 nan 8.270 nan 0.000 0.424 376 L N 0.054 121.302 121.223 0.042 0.000 2.046 376 L HA 0.007 4.348 4.340 0.001 0.000 0.208 376 L C 2.107 178.958 176.870 -0.033 0.000 1.077 376 L CA 2.444 57.304 54.840 0.033 0.000 0.747 376 L CB -1.113 40.946 42.059 0.001 0.000 0.896 376 L HN 0.297 nan 8.230 nan 0.000 0.432 377 G N -0.956 107.842 108.800 -0.004 0.000 2.442 377 G HA2 -0.332 3.628 3.960 0.001 0.000 0.219 377 G HA3 -0.332 3.628 3.960 0.001 0.000 0.219 377 G C 1.503 176.370 174.900 -0.056 0.000 1.141 377 G CA 0.721 45.821 45.100 -0.000 0.000 0.763 377 G HN 0.641 nan 8.290 nan 0.000 0.554 378 W N 0.890 122.123 121.300 -0.111 0.000 2.358 378 W HA -0.108 4.552 4.660 0.001 0.000 0.303 378 W C 2.304 178.715 176.519 -0.180 0.000 1.208 378 W CA 1.471 58.724 57.345 -0.153 0.000 1.274 378 W CB -0.401 28.950 29.460 -0.183 0.000 1.138 378 W HN 0.323 nan 8.180 nan 0.000 0.515 379 H N 0.342 119.287 119.070 -0.208 0.000 2.353 379 H HA -0.166 4.390 4.556 0.000 0.000 0.298 379 H C 2.376 177.465 175.328 -0.400 0.000 1.103 379 H CA 2.133 58.017 56.048 -0.274 0.000 1.293 379 H CB -0.975 28.680 29.762 -0.179 0.000 1.372 379 H HN 0.213 nan 8.280 nan 0.000 0.501 380 A N 0.523 123.118 122.820 -0.374 0.000 1.858 380 A HA -0.125 4.196 4.320 0.001 0.000 0.216 380 A C 2.915 180.106 177.584 -0.654 0.000 1.190 380 A CA 1.850 53.442 52.037 -0.742 0.000 0.617 380 A CB -0.944 17.246 19.000 -1.348 0.000 0.827 380 A HN 0.220 nan 8.150 nan 0.000 0.443 381 V N -0.100 119.434 119.914 -0.633 0.000 2.343 381 V HA -0.241 3.879 4.120 0.001 0.000 0.247 381 V C 3.061 178.818 176.094 -0.562 0.000 1.051 381 V CA 1.959 63.966 62.300 -0.489 0.000 1.036 381 V CB -1.220 30.287 31.823 -0.527 0.000 0.654 381 V HN 0.625 nan 8.190 nan 0.000 0.451 382 A N 0.516 122.807 122.820 -0.882 0.000 1.978 382 A HA -0.108 4.213 4.320 0.001 0.000 0.220 382 A C 2.333 179.758 177.584 -0.265 0.000 1.170 382 A CA 1.768 53.416 52.037 -0.648 0.000 0.636 382 A CB -1.096 17.512 19.000 -0.653 0.000 0.810 382 A HN 0.566 nan 8.150 nan 0.000 0.448 383 G N -1.113 107.571 108.800 -0.192 0.000 2.535 383 G HA2 -0.108 3.853 3.960 0.001 0.000 0.218 383 G HA3 -0.108 3.853 3.960 0.001 0.000 0.218 383 G C 1.299 176.189 174.900 -0.017 0.000 1.122 383 G CA 0.700 45.766 45.100 -0.056 0.000 0.769 383 G HN 0.401 nan 8.290 nan 0.000 0.549 384 K N -0.018 120.361 120.400 -0.035 0.000 2.358 384 K HA 0.272 4.592 4.320 0.001 0.000 0.200 384 K C 0.307 176.863 176.600 -0.073 0.000 1.030 384 K CA -0.245 56.028 56.287 -0.024 0.000 1.097 384 K CB 0.788 33.305 32.500 0.029 0.000 0.862 384 K HN 0.319 nan 8.250 nan 0.000 0.534 385 I N 3.968 124.484 120.570 -0.089 0.000 2.281 385 I HA -0.019 4.151 4.170 0.001 0.000 0.293 385 I C 0.373 176.462 176.117 -0.047 0.000 1.085 385 I CA -0.667 60.592 61.300 -0.069 0.000 1.257 385 I CB 0.093 38.063 38.000 -0.050 0.000 1.430 385 I HN 0.079 nan 8.210 nan 0.000 0.489 386 N N 4.830 123.494 118.700 -0.060 0.000 2.327 386 N HA -0.033 4.707 4.740 0.001 0.000 0.257 386 N C 0.917 176.399 175.510 -0.046 0.000 1.281 386 N CA -0.374 52.643 53.050 -0.056 0.000 0.942 386 N CB 0.470 38.913 38.487 -0.073 0.000 1.199 386 N HN 0.564 nan 8.380 nan 0.000 0.532 387 E N -0.630 119.549 120.200 -0.035 0.000 2.097 387 E HA -0.338 4.012 4.350 0.001 0.000 0.196 387 E C 1.218 177.802 176.600 -0.027 0.000 1.000 387 E CA 1.458 57.848 56.400 -0.017 0.000 0.804 387 E CB -0.060 29.634 29.700 -0.010 0.000 0.740 387 E HN 0.783 nan 8.360 nan 0.000 0.454 388 E N -1.263 118.891 120.200 -0.077 0.000 2.274 388 E HA -0.083 4.268 4.350 0.001 0.000 0.194 388 E C 0.983 177.466 176.600 -0.195 0.000 0.996 388 E CA 0.763 57.089 56.400 -0.123 0.000 0.840 388 E CB 0.071 29.649 29.700 -0.203 0.000 0.772 388 E HN 0.471 nan 8.360 nan 0.000 0.491 389 G N 0.672 109.373 108.800 -0.166 0.000 2.163 389 G HA2 -0.256 3.705 3.960 0.001 0.000 0.213 389 G HA3 -0.256 3.705 3.960 0.001 0.000 0.213 389 G C -0.053 174.779 174.900 -0.112 0.000 0.991 389 G CA 0.150 45.209 45.100 -0.069 0.000 0.653 389 G HN 0.307 nan 8.290 nan 0.000 0.518 390 Q N -0.456 119.153 119.800 -0.317 0.000 2.368 390 Q HA 0.555 4.895 4.340 0.001 0.000 0.237 390 Q C -0.035 175.958 176.000 -0.011 0.000 0.987 390 Q CA -0.242 55.516 55.803 -0.076 0.000 0.896 390 Q CB 1.965 30.585 28.738 -0.197 0.000 1.241 390 Q HN 0.174 nan 8.270 nan 0.000 0.485 391 V N 2.227 122.104 119.914 -0.062 0.000 2.334 391 V HA 0.174 4.295 4.120 0.001 0.000 0.281 391 V C -0.233 175.775 176.094 -0.144 0.000 1.016 391 V CA -0.456 61.703 62.300 -0.235 0.000 0.832 391 V CB 1.158 32.643 31.823 -0.564 0.000 0.999 391 V HN 0.683 nan 8.190 nan 0.000 0.439 392 E N 2.777 122.916 120.200 -0.102 0.000 2.318 392 E HA 0.553 4.903 4.350 0.001 0.000 0.265 392 E C 1.062 177.612 176.600 -0.083 0.000 1.069 392 E CA 0.101 56.452 56.400 -0.081 0.000 0.893 392 E CB 1.283 30.936 29.700 -0.079 0.000 1.076 392 E HN 0.954 nan 8.360 nan 0.000 0.414 393 G N 1.682 110.428 108.800 -0.090 0.000 2.147 393 G HA2 -0.253 3.708 3.960 0.001 0.000 0.244 393 G HA3 -0.253 3.708 3.960 0.001 0.000 0.244 393 G C 0.119 174.995 174.900 -0.040 0.000 1.005 393 G CA 0.312 45.345 45.100 -0.112 0.000 0.713 393 G HN 0.427 nan 8.290 nan 0.000 0.515 394 T N 0.494 115.045 114.554 -0.005 0.000 2.771 394 T HA 0.408 4.759 4.350 0.001 0.000 0.291 394 T C 0.787 175.550 174.700 0.104 0.000 0.954 394 T CA 0.169 62.298 62.100 0.049 0.000 1.045 394 T CB 1.524 70.430 68.868 0.063 0.000 0.917 394 T HN 0.742 nan 8.240 nan 0.000 0.484 395 C N 6.181 125.574 119.300 0.155 0.000 2.634 395 C HA 0.366 4.826 4.460 0.001 0.000 0.418 395 C C 1.252 176.322 174.990 0.134 0.000 1.373 395 C CA -0.615 58.532 59.018 0.215 0.000 1.756 395 C CB -1.636 26.303 27.740 0.331 0.000 2.589 395 C HN 0.783 nan 8.230 nan 0.000 0.602 396 V N 5.463 125.462 119.914 0.141 0.000 3.546 396 V HA 0.577 4.698 4.120 0.001 0.000 0.296 396 V C 1.156 177.328 176.094 0.130 0.000 1.082 396 V CA 0.035 62.433 62.300 0.165 0.000 1.086 396 V CB -0.520 31.400 31.823 0.162 0.000 1.174 396 V HN 1.265 nan 8.190 nan 0.000 0.464 397 G N 0.359 109.316 108.800 0.261 0.000 2.321 397 G HA2 0.425 4.385 3.960 0.001 0.000 0.237 397 G HA3 0.425 4.385 3.960 0.001 0.000 0.237 397 G C -0.078 174.961 174.900 0.231 0.000 1.282 397 G CA 0.359 45.658 45.100 0.331 0.000 0.886 397 G HN 1.097 nan 8.290 nan 0.000 0.528 398 T N 1.560 116.269 114.554 0.258 0.000 3.011 398 T HA 0.582 4.933 4.350 0.001 0.000 0.303 398 T C 0.630 175.475 174.700 0.241 0.000 0.997 398 T CA 0.106 62.246 62.100 0.066 0.000 1.007 398 T CB 1.698 70.350 68.868 -0.360 0.000 1.017 398 T HN 0.838 nan 8.240 nan 0.000 0.443 402 F N 0.850 120.620 119.950 -0.299 0.000 2.850 402 F HA 0.348 4.876 4.527 0.001 0.000 0.329 402 F C 0.231 175.968 175.800 -0.105 0.000 1.182 402 F CA 0.057 57.995 58.000 -0.105 0.000 1.270 402 F CB 0.796 39.821 39.000 0.042 0.000 0.979 402 F HN 0.655 nan 8.300 nan 0.000 0.506 403 D N -2.245 117.966 120.400 -0.315 0.000 2.661 403 D HA 0.353 4.994 4.640 0.001 0.000 0.228 403 D C -2.486 173.735 176.300 -0.132 0.000 1.183 403 D CA -1.983 51.988 54.000 -0.049 0.000 0.844 403 D CB 2.283 43.107 40.800 0.039 0.000 1.555 403 D HN -0.229 nan 8.370 nan 0.000 0.453 404 P HA -0.029 nan 4.420 nan 0.000 0.224 404 P C 1.236 178.780 177.300 0.407 0.000 1.157 404 P CA 0.829 64.211 63.100 0.470 0.000 0.799 404 P CB 0.082 32.090 31.700 0.514 0.000 0.809 405 A N 0.333 123.289 122.820 0.227 0.000 1.908 405 A HA -0.218 4.102 4.320 0.001 0.000 0.218 405 A C 2.124 179.904 177.584 0.326 0.000 1.181 405 A CA 1.554 53.749 52.037 0.263 0.000 0.627 405 A CB -1.937 17.137 19.000 0.123 0.000 0.818 405 A HN 0.165 nan 8.150 nan 0.000 0.445 406 F N -0.497 119.463 119.950 0.018 0.000 2.091 406 F HA -0.269 4.259 4.527 0.001 0.000 0.299 406 F C 2.100 177.821 175.800 -0.131 0.000 1.103 406 F CA 2.120 60.035 58.000 -0.143 0.000 1.228 406 F CB -0.484 38.272 39.000 -0.407 0.000 0.984 406 F HN 0.312 nan 8.300 nan 0.000 0.477 407 Y N -1.496 118.842 120.300 0.063 0.000 2.220 407 Y HA -0.182 4.368 4.550 0.001 0.000 0.291 407 Y C 2.319 178.215 175.900 -0.006 0.000 1.129 407 Y CA 1.803 59.846 58.100 -0.094 0.000 1.161 407 Y CB -1.215 37.259 38.460 0.024 0.000 0.997 407 Y HN 0.058 nan 8.280 nan 0.000 0.522 408 Y N -2.274 118.109 120.300 0.139 0.000 2.333 408 Y HA -0.246 4.305 4.550 0.001 0.000 0.290 408 Y C 1.227 177.084 175.900 -0.072 0.000 1.144 408 Y CA 1.427 59.538 58.100 0.018 0.000 1.228 408 Y CB -0.552 37.909 38.460 0.003 0.000 0.985 408 Y HN 0.154 nan 8.280 nan 0.000 0.542 409 Y N -0.771 119.657 120.300 0.214 0.000 2.555 409 Y HA 0.208 4.758 4.550 0.001 0.000 0.259 409 Y C 0.444 176.357 175.900 0.022 0.000 1.179 409 Y CA -0.791 57.384 58.100 0.124 0.000 1.230 409 Y CB 0.227 38.720 38.460 0.055 0.000 1.146 409 Y HN -0.332 nan 8.280 nan 0.000 0.526 410 R N 1.747 122.292 120.500 0.075 0.000 2.502 410 R HA 0.058 4.398 4.340 0.001 0.000 0.292 410 R C -2.536 173.812 176.300 0.081 0.000 0.998 410 R CA -1.794 54.288 56.100 -0.030 0.000 1.056 410 R CB -0.586 29.660 30.300 -0.090 0.000 0.939 410 R HN 0.121 nan 8.270 nan 0.000 0.411 411 P HA -0.027 nan 4.420 nan 0.000 0.269 411 P C -0.374 176.926 177.300 0.001 0.000 1.217 411 P CA -0.183 62.917 63.100 -0.001 0.000 0.783 411 P CB 0.560 32.275 31.700 0.025 0.000 0.898 412 V N -0.609 119.262 119.914 -0.071 0.000 2.667 412 V HA 0.735 4.855 4.120 0.001 0.000 0.308 412 V C -0.575 175.523 176.094 0.006 0.000 1.048 412 V CA -0.604 61.670 62.300 -0.042 0.000 0.928 412 V CB 1.976 33.706 31.823 -0.156 0.000 1.004 412 V HN 0.569 nan 8.190 nan 0.000 0.444 413 N N 1.483 120.220 118.700 0.062 0.000 2.431 413 N HA 0.223 4.963 4.740 0.001 0.000 0.275 413 N C 0.518 176.090 175.510 0.103 0.000 1.091 413 N CA 0.091 53.194 53.050 0.088 0.000 0.922 413 N CB 2.566 41.148 38.487 0.159 0.000 1.666 413 N HN 0.866 nan 8.380 nan 0.000 0.484 414 V N 1.632 121.550 119.914 0.006 0.000 2.568 414 V HA -0.158 3.962 4.120 0.001 0.000 0.253 414 V C 1.216 177.371 176.094 0.103 0.000 1.072 414 V CA 1.348 63.623 62.300 -0.041 0.000 1.084 414 V CB -1.061 30.608 31.823 -0.256 0.000 0.676 414 V HN 0.636 nan 8.190 nan 0.000 0.469 415 Y N 1.348 121.848 120.300 0.334 0.000 2.490 415 Y HA 0.654 5.204 4.550 0.000 0.000 0.281 415 Y C 1.794 177.984 175.900 0.484 0.000 1.174 415 Y CA -0.553 57.782 58.100 0.391 0.000 1.295 415 Y CB -0.827 37.700 38.460 0.111 0.000 1.062 415 Y HN 0.315 nan 8.280 nan 0.000 0.522 416 A N 0.764 123.902 122.820 0.530 0.000 2.515 416 A HA 0.371 4.691 4.320 0.001 0.000 0.263 416 A C 1.591 179.547 177.584 0.620 0.000 1.096 416 A CA 0.529 52.888 52.037 0.537 0.000 0.769 416 A CB 0.005 19.275 19.000 0.449 0.000 1.040 416 A HN 0.472 nan 8.150 nan 0.000 0.505 417 A N 2.296 125.402 122.820 0.477 0.000 2.119 417 A HA -0.006 4.315 4.320 0.001 0.000 0.217 417 A C 1.497 179.271 177.584 0.316 0.000 1.153 417 A CA 1.518 53.803 52.037 0.413 0.000 0.692 417 A CB -0.740 18.403 19.000 0.239 0.000 0.799 417 A HN 0.966 nan 8.150 nan 0.000 0.458 418 H N -0.707 118.544 119.070 0.301 0.000 2.521 418 H HA 0.037 4.593 4.556 0.001 0.000 0.286 418 H C 2.168 177.555 175.328 0.098 0.000 1.034 418 H CA 1.032 57.221 56.048 0.235 0.000 1.278 418 H CB -0.205 29.703 29.762 0.244 0.000 1.386 418 H HN 0.459 nan 8.280 nan 0.000 0.567 419 G N -0.771 108.099 108.800 0.117 0.000 2.464 419 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 419 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 419 G C 0.915 175.624 174.900 -0.319 0.000 1.138 419 G CA 0.243 45.235 45.100 -0.180 0.000 0.793 419 G HN 0.353 nan 8.290 nan 0.000 0.539 420 Y N 1.089 121.359 120.300 -0.050 0.000 2.153 420 Y HA 0.073 4.624 4.550 0.000 0.000 0.289 420 Y C 3.035 178.799 175.900 -0.226 0.000 1.127 420 Y CA 0.945 58.948 58.100 -0.161 0.000 1.131 420 Y CB -0.760 37.532 38.460 -0.281 0.000 0.995 420 Y HN 0.163 nan 8.280 nan 0.000 0.505 421 G N 0.513 109.206 108.800 -0.178 0.000 2.491 421 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 421 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 421 G C -0.671 174.224 174.900 -0.009 0.000 1.180 421 G CA 1.142 46.125 45.100 -0.195 0.000 0.774 421 G HN 0.281 nan 8.290 nan 0.000 0.562 422 P HA -0.037 nan 4.420 nan 0.000 0.215 422 P C 2.145 179.492 177.300 0.079 0.000 1.153 422 P CA 0.776 63.910 63.100 0.057 0.000 0.853 422 P CB -0.097 31.573 31.700 -0.050 0.000 0.788 423 V N -0.653 119.283 119.914 0.036 0.000 2.343 423 V HA -0.221 3.899 4.120 0.001 0.000 0.247 423 V C 2.441 178.657 176.094 0.202 0.000 1.051 423 V CA 1.631 64.008 62.300 0.129 0.000 1.036 423 V CB -1.222 30.604 31.823 0.004 0.000 0.654 423 V HN 0.058 nan 8.190 nan 0.000 0.451 424 L N -1.632 119.628 121.223 0.061 0.000 2.046 424 L HA -0.206 4.135 4.340 0.001 0.000 0.208 424 L C 2.438 179.307 176.870 -0.002 0.000 1.077 424 L CA 1.817 56.638 54.840 -0.032 0.000 0.747 424 L CB -0.561 41.383 42.059 -0.191 0.000 0.896 424 L HN 0.455 nan 8.230 nan 0.000 0.432 425 W N 0.742 121.940 121.300 -0.171 0.000 2.381 425 W HA -0.115 4.545 4.660 0.000 0.000 0.301 425 W C 2.615 179.118 176.519 -0.026 0.000 1.205 425 W CA 1.403 58.622 57.345 -0.209 0.000 1.285 425 W CB -0.533 28.680 29.460 -0.412 0.000 1.133 425 W HN 0.145 nan 8.180 nan 0.000 0.521 426 A N 0.401 123.381 122.820 0.267 0.000 1.908 426 A HA -0.111 4.209 4.320 0.001 0.000 0.218 426 A C 2.333 179.874 177.584 -0.071 0.000 1.181 426 A CA 2.439 54.608 52.037 0.219 0.000 0.627 426 A CB -1.492 17.705 19.000 0.330 0.000 0.818 426 A HN 0.304 nan 8.150 nan 0.000 0.445 427 G N -0.576 108.085 108.800 -0.231 0.000 2.421 427 G HA2 -0.007 3.953 3.960 0.001 0.000 0.216 427 G HA3 -0.007 3.953 3.960 0.001 0.000 0.216 427 G C 1.792 176.462 174.900 -0.382 0.000 1.171 427 G CA 1.567 46.222 45.100 -0.741 0.000 0.775 427 G HN 0.843 nan 8.290 nan 0.000 0.543 428 A N 0.396 123.123 122.820 -0.155 0.000 1.917 428 A HA 0.021 4.342 4.320 0.001 0.000 0.219 428 A C 1.556 179.126 177.584 -0.022 0.000 1.182 428 A CA 1.857 53.850 52.037 -0.073 0.000 0.633 428 A CB -0.323 18.670 19.000 -0.012 0.000 0.819 428 A HN 0.437 nan 8.150 nan 0.000 0.448 432 R N 1.982 122.436 120.500 -0.077 0.000 2.096 432 R HA -0.069 4.271 4.340 0.001 0.000 0.235 432 R C 2.066 178.323 176.300 -0.072 0.000 1.127 432 R CA 1.937 58.002 56.100 -0.059 0.000 0.968 432 R CB -0.554 29.727 30.300 -0.032 0.000 0.861 432 R HN 0.363 nan 8.270 nan 0.000 0.440 433 L N 0.211 121.391 121.223 -0.072 0.000 2.017 433 L HA -0.053 4.287 4.340 0.001 0.000 0.208 433 L C 1.926 178.769 176.870 -0.046 0.000 1.073 433 L CA 1.781 56.596 54.840 -0.041 0.000 0.745 433 L CB -0.455 41.596 42.059 -0.013 0.000 0.894 433 L HN 0.299 nan 8.230 nan 0.000 0.432 434 L N -0.410 120.767 121.223 -0.077 0.000 2.201 434 L HA -0.143 4.197 4.340 0.001 0.000 0.212 434 L C 1.779 178.560 176.870 -0.149 0.000 1.105 434 L CA 0.693 55.462 54.840 -0.117 0.000 0.775 434 L CB -0.678 41.311 42.059 -0.116 0.000 0.913 434 L HN 0.347 nan 8.230 nan 0.000 0.440 435 N N -0.835 117.791 118.700 -0.123 0.000 2.467 435 N HA -0.058 4.683 4.740 0.001 0.000 0.184 435 N C 1.626 177.048 175.510 -0.146 0.000 1.106 435 N CA 1.401 54.381 53.050 -0.116 0.000 0.892 435 N CB 0.208 38.651 38.487 -0.074 0.000 0.969 435 N HN 0.459 nan 8.380 nan 0.000 0.454 436 T N -4.199 110.252 114.554 -0.172 0.000 2.964 436 T HA 0.210 4.561 4.350 0.001 0.000 0.250 436 T C 0.774 175.331 174.700 -0.240 0.000 0.982 436 T CA -0.211 61.792 62.100 -0.161 0.000 0.959 436 T CB 0.796 69.610 68.868 -0.089 0.000 1.141 436 T HN -0.202 nan 8.240 nan 0.000 0.494 437 Q N 0.928 120.568 119.800 -0.265 0.000 2.169 437 Q HA 0.371 4.711 4.340 0.001 0.000 0.234 437 Q C -0.590 175.039 176.000 -0.619 0.000 0.980 437 Q CA -0.418 55.222 55.803 -0.272 0.000 0.941 437 Q CB 0.845 29.562 28.738 -0.035 0.000 1.199 437 Q HN 0.504 nan 8.270 nan 0.000 0.496 438 H N 0.604 119.625 119.070 -0.080 0.000 2.336 438 H HA 0.280 4.836 4.556 0.000 0.000 0.230 438 H C -2.134 173.141 175.328 -0.088 0.000 1.426 438 H CA -1.551 54.457 56.048 -0.067 0.000 1.359 438 H CB 0.640 30.411 29.762 0.014 0.000 1.555 438 H HN 0.301 nan 8.280 nan 0.000 0.512 439 P HA 0.083 nan 4.420 nan 0.000 0.272 439 P C 0.062 177.361 177.300 -0.002 0.000 1.223 439 P CA 0.184 63.061 63.100 -0.372 0.000 0.784 439 P CB 1.932 33.091 31.700 -0.902 0.000 0.923 443 D N 2.062 122.496 120.400 0.058 0.000 2.772 443 D HA -0.167 4.474 4.640 0.001 0.000 0.233 443 D C -0.322 176.041 176.300 0.104 0.000 1.143 443 D CA 1.992 56.041 54.000 0.080 0.000 0.700 443 D CB -1.208 39.611 40.800 0.032 0.000 1.076 443 D HN 0.675 nan 8.370 nan 0.000 0.430 444 S N -3.858 111.920 115.700 0.131 0.000 3.018 444 S HA -0.194 4.277 4.470 0.001 0.000 0.274 444 S C 0.333 175.069 174.600 0.226 0.000 1.300 444 S CA 1.091 59.387 58.200 0.160 0.000 1.179 444 S CB -1.426 61.840 63.200 0.110 0.000 1.427 444 S HN 1.157 nan 8.310 nan 0.000 0.668 445 A N 0.689 123.635 122.820 0.211 0.000 2.350 445 A HA 0.754 5.074 4.320 0.001 0.000 0.324 445 A C 0.107 177.830 177.584 0.231 0.000 1.118 445 A CA -0.449 51.748 52.037 0.268 0.000 0.783 445 A CB 1.214 20.308 19.000 0.156 0.000 1.236 445 A HN 0.524 nan 8.150 nan 0.000 0.457 446 V N 3.489 123.536 119.914 0.220 0.000 2.485 446 V HA 0.142 4.263 4.120 0.001 0.000 0.287 446 V C -0.021 176.152 176.094 0.132 0.000 1.022 446 V CA 0.345 62.714 62.300 0.115 0.000 1.067 446 V CB 0.394 32.225 31.823 0.013 0.000 0.967 446 V HN 0.838 nan 8.190 nan 0.000 0.479 447 Q N 3.435 123.306 119.800 0.119 0.000 2.375 447 Q HA 0.448 4.788 4.340 0.001 0.000 0.271 447 Q C -1.356 174.567 176.000 -0.128 0.000 1.074 447 Q CA -0.722 55.073 55.803 -0.013 0.000 0.808 447 Q CB 2.672 31.355 28.738 -0.091 0.000 1.327 447 Q HN 0.649 nan 8.270 nan 0.000 0.441 448 Y N 1.369 121.439 120.300 -0.384 0.000 2.327 448 Y HA 0.319 4.870 4.550 0.001 0.000 0.336 448 Y C -0.661 174.917 175.900 -0.537 0.000 1.035 448 Y CA -0.171 57.748 58.100 -0.301 0.000 1.165 448 Y CB 0.774 39.139 38.460 -0.157 0.000 1.181 448 Y HN 0.406 nan 8.280 nan 0.000 0.494 449 Y N 1.543 121.897 120.300 0.089 0.000 2.409 449 Y HA 0.267 4.817 4.550 0.001 0.000 0.343 449 Y C 0.721 176.708 175.900 0.146 0.000 0.973 449 Y CA -1.037 57.138 58.100 0.125 0.000 1.064 449 Y CB 1.889 40.427 38.460 0.131 0.000 1.207 449 Y HN 0.484 nan 8.280 nan 0.000 0.452 450 Q N 0.202 120.164 119.800 0.269 0.000 2.354 450 Q HA 0.080 4.420 4.340 0.001 0.000 0.203 450 Q C -0.164 176.008 176.000 0.286 0.000 0.933 450 Q CA 0.470 56.409 55.803 0.227 0.000 0.901 450 Q CB 0.584 29.409 28.738 0.144 0.000 1.007 450 Q HN 0.516 nan 8.270 nan 0.000 0.495 451 E N 0.248 120.573 120.200 0.209 0.000 2.212 451 E HA 0.324 4.674 4.350 0.001 0.000 0.268 451 E C -0.920 175.600 176.600 -0.132 0.000 0.902 451 E CA -1.198 55.216 56.400 0.023 0.000 0.779 451 E CB 1.592 31.293 29.700 0.000 0.000 1.172 451 E HN 0.010 nan 8.360 nan 0.000 0.409 452 K N 2.616 122.682 120.400 -0.557 0.000 2.447 452 K HA -0.024 4.297 4.320 0.001 0.000 0.281 452 K C -0.164 176.277 176.600 -0.266 0.000 1.031 452 K CA 0.255 56.264 56.287 -0.464 0.000 1.019 452 K CB 0.274 32.430 32.500 -0.573 0.000 0.918 452 K HN 0.264 nan 8.250 nan 0.000 0.476 453 Q N 3.734 123.369 119.800 -0.276 0.000 2.286 453 Q HA 0.096 4.436 4.340 0.001 0.000 0.257 453 Q C -0.471 175.314 176.000 -0.358 0.000 0.941 453 Q CA 0.126 55.702 55.803 -0.378 0.000 0.912 453 Q CB 0.931 29.273 28.738 -0.661 0.000 1.192 453 Q HN 0.482 nan 8.270 nan 0.000 0.410 454 K N 1.621 121.839 120.400 -0.303 0.000 2.535 454 K HA 0.248 4.569 4.320 0.001 0.000 0.242 454 K C -0.147 176.295 176.600 -0.263 0.000 1.210 454 K CA -0.064 56.082 56.287 -0.235 0.000 1.178 454 K CB 0.439 32.841 32.500 -0.163 0.000 1.778 454 K HN 0.412 nan 8.250 nan 0.000 0.372 455 T N -0.738 113.609 114.554 -0.344 0.000 2.886 455 T HA 0.144 4.495 4.350 0.001 0.000 0.330 455 T C 0.147 174.663 174.700 -0.306 0.000 1.488 455 T CA -0.574 61.321 62.100 -0.343 0.000 1.054 455 T CB 1.499 70.074 68.868 -0.488 0.000 1.348 455 T HN 0.338 nan 8.240 nan 0.000 0.489 456 T N 0.198 114.644 114.554 -0.182 0.000 3.084 456 T HA 0.601 4.951 4.350 0.001 0.000 0.270 456 T C 0.802 175.478 174.700 -0.040 0.000 1.008 456 T CA 0.243 62.282 62.100 -0.101 0.000 0.900 456 T CB 0.158 68.991 68.868 -0.059 0.000 1.084 456 T HN 0.848 nan 8.240 nan 0.000 0.538 457 A N 2.961 125.756 122.820 -0.042 0.000 2.511 457 A HA 0.506 4.827 4.320 0.001 0.000 0.242 457 A C -0.874 176.814 177.584 0.174 0.000 1.069 457 A CA -1.120 50.954 52.037 0.062 0.000 0.763 457 A CB 0.204 19.255 19.000 0.086 0.000 1.001 457 A HN 0.192 nan 8.150 nan 0.000 0.498 458 P HA -0.004 nan 4.420 nan 0.000 0.220 458 P C -0.145 177.288 177.300 0.221 0.000 1.148 458 P CA 1.185 64.391 63.100 0.177 0.000 0.803 458 P CB 0.071 31.840 31.700 0.116 0.000 0.782 459 I N -0.735 119.966 120.570 0.219 0.000 2.533 459 I HA 0.411 4.581 4.170 0.001 0.000 0.290 459 I C -0.782 175.463 176.117 0.213 0.000 1.056 459 I CA -1.157 60.219 61.300 0.128 0.000 1.057 459 I CB 1.860 39.917 38.000 0.095 0.000 1.240 459 I HN -0.191 nan 8.210 nan 0.000 0.423 460 F N 3.869 123.836 119.950 0.027 0.000 2.693 460 F HA 0.881 5.409 4.527 0.001 0.000 0.309 460 F C -1.031 174.775 175.800 0.009 0.000 1.129 460 F CA -1.081 56.919 58.000 0.001 0.000 0.948 460 F CB 0.972 39.950 39.000 -0.037 0.000 1.315 460 F HN 0.412 nan 8.300 nan 0.000 0.447 461 A N 1.574 124.501 122.820 0.178 0.000 2.303 461 A HA 0.720 5.040 4.320 0.001 0.000 0.317 461 A C -0.786 176.937 177.584 0.230 0.000 1.149 461 A CA -0.869 51.236 52.037 0.114 0.000 0.822 461 A CB 1.058 20.102 19.000 0.073 0.000 1.131 461 A HN 0.831 nan 8.150 nan 0.000 0.493 462 V N 3.141 123.160 119.914 0.175 0.000 2.521 462 V HA 0.067 4.187 4.120 0.001 0.000 0.286 462 V C 0.075 176.226 176.094 0.095 0.000 1.034 462 V CA -0.329 62.070 62.300 0.165 0.000 1.045 462 V CB 0.427 32.360 31.823 0.185 0.000 0.974 462 V HN 0.886 nan 8.190 nan 0.000 0.480 463 D N 2.982 123.417 120.400 0.059 0.000 2.378 463 D HA 0.417 5.057 4.640 0.001 0.000 0.238 463 D C 0.642 176.961 176.300 0.032 0.000 1.180 463 D CA 0.667 54.685 54.000 0.031 0.000 0.895 463 D CB 0.636 41.437 40.800 0.002 0.000 1.192 463 D HN 0.822 nan 8.370 nan 0.000 0.438 464 S N 0.000 115.714 115.700 0.023 0.000 2.498 464 S HA 0.000 4.470 4.470 0.001 0.000 0.327 464 S CA 0.000 58.213 58.200 0.021 0.000 1.107 464 S CB 0.000 63.210 63.200 0.017 0.000 0.593 464 S HN 0.000 nan 8.310 nan 0.000 0.517