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 3gzs_1_A DATA FIRST_RESID 48 DATA SEQUENCE GVIYGAYLPN LEKSVIPIGT ASESTEPVNR YQIGVNLAGD AWAGYXSPRD DATA SEQUENCE NKFNGSKNFT NYFXYENWVN YVYSFXVTDV YSPWXQIKRI SQDEGTRNDE DATA SEQUENCE IYALAQIIKI AALHRTTDXF GPIPYSQVGK GSFKVAYDSQ ESVYRSFLKE DATA SEQUENCE LEEAVQTLDD YSNKSKEVLP AFDIVYNGDV NKWXRFANSL XLRLAIRVRF DATA SEQUENCE ADAGLAKEYA EKAVKHPAGL INSKELAAQX GKGAGLQXKN PLKVINEEYN DATA SEQUENCE DTRXGATIYS YLAGYNDARA AVYFVKNNGF KAVRCGIAKS GDAYNGFTRP DATA SEQUENCE NVHEDDPLYW XKASEVXFLK AEGALAGFDX GGSAGDFYNA GIRXSFSENG DATA SEQUENCE LDNSSAETYL KDSTRKPANY TDTSNGELSA NAPSSITIRW ENGATEEEKL DATA SEQUENCE ERIITQKYLA IFPNGQEAWT EWRRTGYPRQ IVVAENKTNS AVLIGNGYDL DATA SEQUENCE GGVRRLPYPR TEYEQNGENL HNAISQYLGG VDNAATKVWW DKKSK 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 48 G HA2 0.000 nan 3.960 nan 0.000 0.244 48 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 48 G C 0.000 175.105 174.900 0.342 0.000 0.946 48 G CA 0.000 45.304 45.100 0.340 0.000 0.502 49 V N 2.588 122.632 119.914 0.217 0.000 2.490 49 V HA -0.133 3.987 4.120 -0.000 0.000 0.250 49 V C 3.162 179.169 176.094 -0.144 0.000 1.061 49 V CA 3.282 65.652 62.300 0.118 0.000 1.064 49 V CB -0.553 31.335 31.823 0.109 0.000 0.670 49 V HN 1.098 nan 8.190 nan 0.000 0.461 50 I N -0.998 119.478 120.570 -0.157 0.000 2.315 50 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 50 I C 2.263 178.159 176.117 -0.368 0.000 1.125 50 I CA 2.711 63.834 61.300 -0.294 0.000 1.392 50 I CB -1.726 36.046 38.000 -0.379 0.000 1.065 50 I HN 0.574 nan 8.210 nan 0.000 0.424 51 Y N 1.401 121.609 120.300 -0.153 0.000 2.546 51 Y HA 0.309 4.859 4.550 -0.000 0.000 0.287 51 Y C 2.563 178.179 175.900 -0.474 0.000 1.158 51 Y CA 0.487 58.500 58.100 -0.145 0.000 1.307 51 Y CB -0.801 37.639 38.460 -0.033 0.000 1.036 51 Y HN 0.326 nan 8.280 nan 0.000 0.532 52 G N -0.174 108.095 108.800 -0.885 0.000 2.471 52 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 52 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 52 G C 1.800 176.330 174.900 -0.617 0.000 1.125 52 G CA 0.916 45.121 45.100 -1.492 0.000 0.775 52 G HN 0.453 nan 8.290 nan 0.000 0.548 53 A N -0.004 122.492 122.820 -0.540 0.000 1.903 53 A HA 0.241 4.561 4.320 -0.000 0.000 0.213 53 A C 2.142 179.508 177.584 -0.364 0.000 1.185 53 A CA 1.067 52.808 52.037 -0.493 0.000 0.628 53 A CB -0.325 18.238 19.000 -0.730 0.000 0.830 53 A HN 0.334 nan 8.150 nan 0.000 0.446 54 Y N -0.943 119.320 120.300 -0.061 0.000 2.314 54 Y HA 0.072 4.621 4.550 -0.000 0.000 0.294 54 Y C 2.106 178.030 175.900 0.040 0.000 1.119 54 Y CA 0.552 58.655 58.100 0.005 0.000 1.179 54 Y CB -0.719 37.755 38.460 0.023 0.000 1.025 54 Y HN 0.281 nan 8.280 nan 0.000 0.541 55 L N 1.227 122.557 121.223 0.178 0.000 1.994 55 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 55 L C -0.820 176.137 176.870 0.145 0.000 1.071 55 L CA 2.033 56.967 54.840 0.155 0.000 0.745 55 L CB -1.671 40.474 42.059 0.143 0.000 0.892 55 L HN 0.001 nan 8.230 nan 0.000 0.431 56 P HA -0.112 nan 4.420 nan 0.000 0.215 56 P C 1.124 178.489 177.300 0.109 0.000 1.153 56 P CA 1.453 64.621 63.100 0.113 0.000 0.853 56 P CB -0.223 31.529 31.700 0.087 0.000 0.788 57 N N -0.515 118.243 118.700 0.098 0.000 2.104 57 N HA -0.149 4.590 4.740 -0.000 0.000 0.190 57 N C 1.656 177.241 175.510 0.125 0.000 1.024 57 N CA 0.910 54.023 53.050 0.104 0.000 0.853 57 N CB -1.109 37.446 38.487 0.112 0.000 1.008 57 N HN 0.097 nan 8.380 nan 0.000 0.424 58 L N 1.876 123.190 121.223 0.151 0.000 2.046 58 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 58 L C 1.864 178.823 176.870 0.148 0.000 1.077 58 L CA 1.697 56.625 54.840 0.146 0.000 0.747 58 L CB -0.591 41.569 42.059 0.170 0.000 0.896 58 L HN 0.129 nan 8.230 nan 0.000 0.432 59 E N -0.503 119.822 120.200 0.209 0.000 2.106 59 E HA -0.220 4.129 4.350 -0.000 0.000 0.192 59 E C 1.981 178.771 176.600 0.316 0.000 0.984 59 E CA 1.162 57.771 56.400 0.349 0.000 0.806 59 E CB -0.111 29.792 29.700 0.339 0.000 0.750 59 E HN 0.499 nan 8.360 nan 0.000 0.458 60 K N 0.598 121.107 120.400 0.181 0.000 2.439 60 K HA -0.040 4.280 4.320 -0.000 0.000 0.197 60 K C 2.122 178.776 176.600 0.091 0.000 1.041 60 K CA 1.042 57.404 56.287 0.125 0.000 0.970 60 K CB 0.101 32.643 32.500 0.070 0.000 0.773 60 K HN 0.056 nan 8.250 nan 0.000 0.479 61 S N -0.491 115.258 115.700 0.081 0.000 2.524 61 S HA 0.008 4.478 4.470 -0.000 0.000 0.216 61 S C 1.905 176.500 174.600 -0.009 0.000 0.987 61 S CA -0.026 58.197 58.200 0.038 0.000 0.909 61 S CB -0.014 63.209 63.200 0.037 0.000 0.781 61 S HN -0.047 nan 8.310 nan 0.000 0.521 62 V N 1.836 121.719 119.914 -0.052 0.000 2.261 62 V HA 0.133 4.253 4.120 -0.000 0.000 0.246 62 V C 1.006 177.005 176.094 -0.158 0.000 1.047 62 V CA 1.287 63.430 62.300 -0.262 0.000 1.015 62 V CB -0.529 30.834 31.823 -0.767 0.000 0.642 62 V HN 0.561 nan 8.190 nan 0.000 0.446 63 I N 0.639 121.213 120.570 0.006 0.000 2.468 63 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 63 I C -2.779 173.413 176.117 0.125 0.000 1.039 63 I CA -2.018 59.348 61.300 0.110 0.000 1.074 63 I CB 2.082 40.207 38.000 0.210 0.000 1.228 63 I HN 0.077 nan 8.210 nan 0.000 0.436 64 P HA 0.176 nan 4.420 nan 0.000 0.258 64 P C -0.645 176.641 177.300 -0.023 0.000 1.172 64 P CA 0.644 63.729 63.100 -0.025 0.000 0.762 64 P CB 0.536 32.120 31.700 -0.192 0.000 0.764 65 I N 1.793 122.340 120.570 -0.039 0.000 2.897 65 I HA 0.705 4.875 4.170 -0.000 0.000 0.299 65 I C -0.720 175.367 176.117 -0.050 0.000 1.527 65 I CA -0.452 60.803 61.300 -0.076 0.000 0.979 65 I CB 2.039 39.988 38.000 -0.084 0.000 1.360 65 I HN 0.528 nan 8.210 nan 0.000 0.495 66 G N 1.889 110.649 108.800 -0.065 0.000 2.682 66 G HA2 0.562 4.522 3.960 -0.000 0.000 0.303 66 G HA3 0.562 4.522 3.960 -0.000 0.000 0.303 66 G C -0.795 174.074 174.900 -0.052 0.000 1.341 66 G CA 0.103 45.177 45.100 -0.043 0.000 0.784 66 G HN 0.709 nan 8.290 nan 0.000 0.497 67 T N -2.181 112.352 114.554 -0.036 0.000 2.770 67 T HA 0.533 4.883 4.350 -0.000 0.000 0.281 67 T C 1.918 176.597 174.700 -0.036 0.000 0.981 67 T CA 0.891 62.969 62.100 -0.036 0.000 0.955 67 T CB 1.053 69.908 68.868 -0.022 0.000 1.060 67 T HN 1.420 nan 8.240 nan 0.000 0.531 68 A N 0.958 123.759 122.820 -0.033 0.000 1.883 68 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 68 A C 2.674 180.247 177.584 -0.019 0.000 1.186 68 A CA 2.424 54.443 52.037 -0.029 0.000 0.624 68 A CB -1.631 17.354 19.000 -0.025 0.000 0.822 68 A HN 1.199 nan 8.150 nan 0.000 0.444 69 S N -0.564 115.129 115.700 -0.012 0.000 2.419 69 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 69 S C 1.653 176.252 174.600 -0.002 0.000 1.016 69 S CA 1.477 59.674 58.200 -0.004 0.000 0.974 69 S CB -0.265 62.934 63.200 -0.002 0.000 0.786 69 S HN 0.719 nan 8.310 nan 0.000 0.492 70 E N 0.746 120.942 120.200 -0.007 0.000 2.452 70 E HA 0.191 4.541 4.350 -0.000 0.000 0.197 70 E C 0.110 176.705 176.600 -0.008 0.000 1.022 70 E CA -0.152 56.246 56.400 -0.004 0.000 0.890 70 E CB 0.342 30.038 29.700 -0.007 0.000 0.918 70 E HN 0.454 nan 8.360 nan 0.000 0.496 71 S N -0.504 115.186 115.700 -0.017 0.000 2.641 71 S HA 0.128 4.598 4.470 -0.000 0.000 0.261 71 S C 0.655 175.251 174.600 -0.006 0.000 1.257 71 S CA 0.285 58.468 58.200 -0.028 0.000 0.983 71 S CB 1.124 64.292 63.200 -0.053 0.000 0.990 71 S HN 0.398 nan 8.310 nan 0.000 0.572 72 T N 0.491 115.039 114.554 -0.011 0.000 12.493 72 T HA -0.287 4.063 4.350 -0.000 0.000 0.412 72 T C 1.398 176.148 174.700 0.084 0.000 1.492 72 T CA 1.756 63.884 62.100 0.047 0.000 2.445 72 T CB -1.404 67.514 68.868 0.084 0.000 2.784 72 T HN 0.711 nan 8.240 nan 0.000 0.755 73 E N 2.810 123.044 120.200 0.057 0.000 2.038 73 E HA -0.074 4.275 4.350 -0.000 0.000 0.195 73 E C -0.381 176.241 176.600 0.037 0.000 1.000 73 E CA 2.513 58.950 56.400 0.063 0.000 0.803 73 E CB -0.842 28.891 29.700 0.054 0.000 0.750 73 E HN 0.554 nan 8.360 nan 0.000 0.448 74 P HA -0.045 nan 4.420 nan 0.000 0.225 74 P C 1.408 178.664 177.300 -0.073 0.000 1.156 74 P CA 0.744 63.792 63.100 -0.085 0.000 0.787 74 P CB 0.113 31.764 31.700 -0.082 0.000 0.802 75 V N 1.214 121.116 119.914 -0.020 0.000 2.407 75 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 75 V C 2.297 178.442 176.094 0.085 0.000 1.055 75 V CA 2.003 64.308 62.300 0.009 0.000 1.049 75 V CB -1.438 30.366 31.823 -0.032 0.000 0.662 75 V HN 0.130 nan 8.190 nan 0.000 0.455 76 N N 0.368 119.130 118.700 0.103 0.000 2.223 76 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 76 N C 1.931 177.458 175.510 0.027 0.000 1.016 76 N CA 1.196 54.308 53.050 0.103 0.000 0.863 76 N CB -0.324 38.241 38.487 0.131 0.000 0.983 76 N HN 0.535 nan 8.380 nan 0.000 0.429 77 R N -0.440 119.966 120.500 -0.157 0.000 2.073 77 R HA -0.069 4.270 4.340 -0.000 0.000 0.229 77 R C 1.966 178.006 176.300 -0.432 0.000 1.120 77 R CA 0.833 56.536 56.100 -0.662 0.000 0.967 77 R CB -0.519 28.959 30.300 -1.370 0.000 0.862 77 R HN 0.273 nan 8.270 nan 0.000 0.436 78 Y N 2.013 122.111 120.300 -0.337 0.000 2.181 78 Y HA -0.288 4.261 4.550 -0.000 0.000 0.288 78 Y C 2.679 178.497 175.900 -0.137 0.000 1.146 78 Y CA 1.845 59.827 58.100 -0.196 0.000 1.164 78 Y CB -0.046 38.323 38.460 -0.152 0.000 0.982 78 Y HN 0.084 nan 8.280 nan 0.000 0.515 79 Q N 0.070 119.852 119.800 -0.030 0.000 2.050 79 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 79 Q C 2.112 177.930 176.000 -0.303 0.000 0.980 79 Q CA 2.343 58.078 55.803 -0.113 0.000 0.840 79 Q CB -0.225 28.487 28.738 -0.045 0.000 0.898 79 Q HN 0.639 nan 8.270 nan 0.000 0.424 80 I N -0.632 119.735 120.570 -0.338 0.000 2.333 80 I HA -0.071 4.099 4.170 -0.000 0.000 0.246 80 I C 2.158 178.190 176.117 -0.142 0.000 1.106 80 I CA 0.937 61.944 61.300 -0.488 0.000 1.411 80 I CB -0.263 37.367 38.000 -0.617 0.000 1.082 80 I HN 0.308 nan 8.210 nan 0.000 0.420 81 G N -0.233 108.571 108.800 0.006 0.000 2.623 81 G HA2 0.045 4.005 3.960 -0.000 0.000 0.214 81 G HA3 0.045 4.005 3.960 -0.000 0.000 0.214 81 G C 1.352 176.178 174.900 -0.123 0.000 1.138 81 G CA 0.586 45.758 45.100 0.119 0.000 0.794 81 G HN 0.242 nan 8.290 nan 0.000 0.535 82 V N -0.381 119.324 119.914 -0.349 0.000 3.161 82 V HA 0.093 4.213 4.120 -0.000 0.000 0.221 82 V C 2.109 177.938 176.094 -0.442 0.000 1.296 82 V CA 0.541 62.551 62.300 -0.483 0.000 1.306 82 V CB -0.213 31.061 31.823 -0.916 0.000 1.171 82 V HN 0.317 nan 8.190 nan 0.000 0.513 83 N N 0.503 118.931 118.700 -0.454 0.000 2.166 83 N HA -0.088 4.651 4.740 -0.000 0.000 0.186 83 N C 1.466 176.857 175.510 -0.198 0.000 1.019 83 N CA 1.402 54.312 53.050 -0.233 0.000 0.856 83 N CB 0.128 38.553 38.487 -0.103 0.000 0.993 83 N HN 0.395 nan 8.380 nan 0.000 0.426 84 L N -0.201 120.877 121.223 -0.242 0.000 2.607 84 L HA 0.266 4.606 4.340 -0.000 0.000 0.228 84 L C 1.277 177.962 176.870 -0.307 0.000 1.123 84 L CA -0.373 54.361 54.840 -0.176 0.000 0.890 84 L CB 0.358 42.322 42.059 -0.159 0.000 1.103 84 L HN 0.128 nan 8.230 nan 0.000 0.468 85 A N 0.002 122.460 122.820 -0.605 0.000 2.713 85 A HA 0.474 4.794 4.320 -0.000 0.000 0.212 85 A C 1.951 178.588 177.584 -1.578 0.000 2.263 85 A CA 0.616 51.778 52.037 -1.459 0.000 1.645 85 A CB -1.287 17.197 19.000 -0.860 0.000 1.159 85 A HN 0.147 nan 8.150 nan 0.000 0.394 86 G N 0.010 108.301 108.800 -0.849 0.000 2.469 86 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.220 86 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.220 86 G C 0.910 175.688 174.900 -0.204 0.000 1.136 86 G CA 1.656 46.563 45.100 -0.322 0.000 0.759 86 G HN 0.478 nan 8.290 nan 0.000 0.562 87 D N 0.771 121.048 120.400 -0.205 0.000 2.123 87 D HA -0.018 4.621 4.640 -0.000 0.000 0.196 87 D C 2.782 179.054 176.300 -0.047 0.000 0.992 87 D CA 1.278 55.258 54.000 -0.033 0.000 0.833 87 D CB -0.378 40.424 40.800 0.003 0.000 0.954 87 D HN 0.329 nan 8.370 nan 0.000 0.455 88 A N 0.369 123.058 122.820 -0.219 0.000 1.872 88 A HA -0.120 4.199 4.320 -0.000 0.000 0.214 88 A C 1.901 179.462 177.584 -0.039 0.000 1.187 88 A CA 0.800 52.744 52.037 -0.154 0.000 0.614 88 A CB -0.922 17.921 19.000 -0.262 0.000 0.826 88 A HN 0.238 nan 8.150 nan 0.000 0.442 89 W N -0.510 120.719 121.300 -0.117 0.000 2.519 89 W HA 0.219 4.879 4.660 -0.001 0.000 0.266 89 W C 2.236 178.649 176.519 -0.177 0.000 1.253 89 W CA 0.503 57.746 57.345 -0.169 0.000 1.274 89 W CB -0.850 28.368 29.460 -0.403 0.000 1.114 89 W HN 0.454 nan 8.180 nan 0.000 0.596 90 A N -0.512 122.358 122.820 0.083 0.000 2.275 90 A HA 0.473 4.793 4.320 -0.000 0.000 0.212 90 A C 1.819 179.438 177.584 0.059 0.000 1.201 90 A CA 0.932 52.988 52.037 0.032 0.000 0.843 90 A CB -0.574 18.415 19.000 -0.017 0.000 0.873 90 A HN 0.420 nan 8.150 nan 0.000 0.492 91 G N -1.909 106.940 108.800 0.081 0.000 2.143 91 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.249 91 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.249 91 G C 0.092 175.205 174.900 0.355 0.000 0.981 91 G CA 0.352 45.559 45.100 0.178 0.000 0.665 91 G HN 0.327 nan 8.290 nan 0.000 0.528 95 P HA 0.202 nan 4.420 nan 0.000 0.269 95 P C 0.550 177.905 177.300 0.092 0.000 1.209 95 P CA -0.285 62.918 63.100 0.172 0.000 0.776 95 P CB 0.585 32.453 31.700 0.280 0.000 0.876 96 R N 1.408 121.979 120.500 0.118 0.000 2.083 96 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 96 R C 0.070 176.429 176.300 0.099 0.000 1.137 96 R CA 1.659 57.824 56.100 0.109 0.000 0.951 96 R CB -0.062 30.308 30.300 0.117 0.000 0.851 96 R HN 0.510 nan 8.270 nan 0.000 0.434 97 D N -0.444 119.967 120.400 0.019 0.000 2.788 97 D HA 0.079 4.718 4.640 -0.000 0.000 0.247 97 D C -1.653 174.548 176.300 -0.165 0.000 1.236 97 D CA -0.632 53.342 54.000 -0.044 0.000 0.898 97 D CB 1.286 42.033 40.800 -0.089 0.000 1.401 97 D HN -0.009 nan 8.370 nan 0.000 0.549 98 N N 2.860 121.499 118.700 -0.101 0.000 2.971 98 N HA 0.036 4.775 4.740 -0.000 0.000 0.294 98 N C 0.640 176.023 175.510 -0.212 0.000 1.210 98 N CA 0.097 53.079 53.050 -0.113 0.000 1.157 98 N CB 0.064 38.545 38.487 -0.009 0.000 1.450 98 N HN 0.456 nan 8.380 nan 0.000 0.527 99 K N 0.532 120.655 120.400 -0.462 0.000 2.360 99 K HA 0.120 4.440 4.320 -0.000 0.000 0.196 99 K C -0.233 176.178 176.600 -0.316 0.000 1.049 99 K CA -0.196 55.864 56.287 -0.379 0.000 1.049 99 K CB 0.056 32.327 32.500 -0.382 0.000 0.881 99 K HN 0.005 nan 8.250 nan 0.000 0.542 100 F N 3.252 123.206 119.950 0.007 0.000 2.572 100 F HA 0.046 4.572 4.527 -0.001 0.000 0.370 100 F C 0.807 176.509 175.800 -0.164 0.000 1.103 100 F CA -0.026 57.983 58.000 0.015 0.000 1.286 100 F CB -0.299 38.828 39.000 0.212 0.000 1.105 100 F HN 0.236 nan 8.300 nan 0.000 0.583 101 N N 2.096 120.774 118.700 -0.038 0.000 2.705 101 N HA -0.190 4.550 4.740 -0.000 0.000 0.255 101 N C 0.673 175.988 175.510 -0.324 0.000 1.008 101 N CA 0.958 53.810 53.050 -0.331 0.000 0.742 101 N CB -1.043 36.950 38.487 -0.824 0.000 0.906 101 N HN 1.267 nan 8.380 nan 0.000 0.541 102 G N -0.065 108.613 108.800 -0.204 0.000 2.305 102 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.287 102 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.287 102 G C 0.583 175.356 174.900 -0.211 0.000 1.036 102 G CA 0.925 45.907 45.100 -0.196 0.000 0.887 102 G HN 1.540 nan 8.290 nan 0.000 0.505 103 S N -2.097 113.494 115.700 -0.182 0.000 3.587 103 S HA -0.199 4.271 4.470 -0.000 0.000 0.337 103 S C 0.449 174.937 174.600 -0.187 0.000 1.119 103 S CA 1.924 60.035 58.200 -0.149 0.000 0.976 103 S CB -0.784 62.342 63.200 -0.123 0.000 0.922 103 S HN 1.047 nan 8.310 nan 0.000 0.503 104 K N 1.471 121.687 120.400 -0.306 0.000 2.621 104 K HA 0.461 4.781 4.320 -0.000 0.000 0.233 104 K C -0.220 176.194 176.600 -0.309 0.000 0.972 104 K CA -0.513 55.511 56.287 -0.438 0.000 0.988 104 K CB 0.988 32.889 32.500 -0.998 0.000 1.187 104 K HN 0.548 nan 8.250 nan 0.000 0.471 105 N N -0.387 118.313 118.700 -0.000 0.000 3.344 105 N HA 0.278 5.018 4.740 -0.000 0.000 0.296 105 N C 0.169 175.911 175.510 0.386 0.000 1.571 105 N CA -0.861 52.180 53.050 -0.015 0.000 0.844 105 N CB 0.027 38.380 38.487 -0.224 0.000 1.718 105 N HN -0.092 nan 8.380 nan 0.000 0.589 106 F N 0.345 120.492 119.950 0.328 0.000 2.154 106 F HA -0.151 4.375 4.527 -0.001 0.000 0.301 106 F C 2.635 178.763 175.800 0.546 0.000 1.087 106 F CA 1.879 60.199 58.000 0.534 0.000 1.274 106 F CB -1.583 37.724 39.000 0.513 0.000 1.009 106 F HN 0.783 nan 8.300 nan 0.000 0.485 107 T N -0.897 113.969 114.554 0.519 0.000 2.881 107 T HA -0.165 4.184 4.350 -0.000 0.000 0.270 107 T C 1.037 175.833 174.700 0.161 0.000 1.068 107 T CA 1.342 63.633 62.100 0.320 0.000 1.131 107 T CB -0.700 68.295 68.868 0.212 0.000 0.871 107 T HN 0.310 nan 8.240 nan 0.000 0.479 108 N N -0.399 118.395 118.700 0.156 0.000 2.338 108 N HA 0.107 4.847 4.740 -0.000 0.000 0.251 108 N C -0.565 175.015 175.510 0.116 0.000 1.199 108 N CA -0.925 52.103 53.050 -0.036 0.000 0.879 108 N CB -0.381 38.096 38.487 -0.017 0.000 1.159 108 N HN 0.300 nan 8.380 nan 0.000 0.514 109 Y N -2.318 118.144 120.300 0.269 0.000 4.841 109 Y HA -0.249 4.301 4.550 -0.001 0.000 0.242 109 Y C 0.059 176.093 175.900 0.224 0.000 1.002 109 Y CA -0.487 57.727 58.100 0.190 0.000 2.011 109 Y CB -2.796 35.704 38.460 0.065 0.000 1.554 109 Y HN 0.375 nan 8.280 nan 0.000 0.618 113 E N 3.050 123.245 120.200 -0.008 0.000 2.097 113 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 113 E C 1.023 177.525 176.600 -0.164 0.000 1.000 113 E CA 2.451 58.813 56.400 -0.063 0.000 0.804 113 E CB -0.502 29.180 29.700 -0.030 0.000 0.740 113 E HN 0.752 nan 8.360 nan 0.000 0.454 114 N N -0.572 117.771 118.700 -0.594 0.000 2.120 114 N HA -0.098 4.641 4.740 -0.000 0.000 0.188 114 N C 1.523 177.029 175.510 -0.006 0.000 1.024 114 N CA 1.550 54.367 53.050 -0.387 0.000 0.852 114 N CB -0.351 37.764 38.487 -0.620 0.000 1.003 114 N HN 0.633 nan 8.380 nan 0.000 0.424 115 W N 0.852 121.966 121.300 -0.311 0.000 2.358 115 W HA 0.040 4.699 4.660 -0.001 0.000 0.303 115 W C 2.148 178.815 176.519 0.246 0.000 1.208 115 W CA 0.240 57.590 57.345 0.008 0.000 1.274 115 W CB -1.099 28.236 29.460 -0.208 0.000 1.138 115 W HN -0.141 nan 8.180 nan 0.000 0.515 116 V N 1.009 121.227 119.914 0.507 0.000 2.343 116 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 116 V C 2.220 178.547 176.094 0.389 0.000 1.051 116 V CA 2.032 64.627 62.300 0.492 0.000 1.036 116 V CB -0.975 31.098 31.823 0.416 0.000 0.654 116 V HN 0.138 nan 8.190 nan 0.000 0.451 117 N N -0.474 118.391 118.700 0.275 0.000 2.069 117 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 117 N C 1.790 177.478 175.510 0.297 0.000 1.031 117 N CA 1.826 55.014 53.050 0.230 0.000 0.852 117 N CB -0.517 38.062 38.487 0.154 0.000 1.018 117 N HN 0.584 nan 8.380 nan 0.000 0.423 118 Y N 1.901 122.293 120.300 0.153 0.000 2.114 118 Y HA -0.135 4.415 4.550 -0.000 0.000 0.284 118 Y C 2.355 178.221 175.900 -0.057 0.000 1.143 118 Y CA 0.939 59.125 58.100 0.144 0.000 1.135 118 Y CB -0.668 37.903 38.460 0.185 0.000 0.980 118 Y HN -0.195 nan 8.280 nan 0.000 0.499 119 V N -0.448 119.404 119.914 -0.104 0.000 2.343 119 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 119 V C 2.121 177.919 176.094 -0.492 0.000 1.051 119 V CA 2.239 64.094 62.300 -0.741 0.000 1.036 119 V CB -1.151 30.613 31.823 -0.098 0.000 0.654 119 V HN 0.559 nan 8.190 nan 0.000 0.451 120 Y N 0.730 120.991 120.300 -0.065 0.000 2.165 120 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 120 Y C 2.936 178.745 175.900 -0.152 0.000 1.155 120 Y CA 2.012 60.047 58.100 -0.109 0.000 1.164 120 Y CB -0.358 38.010 38.460 -0.154 0.000 0.978 120 Y HN 0.230 nan 8.280 nan 0.000 0.513 121 S N 0.230 115.980 115.700 0.082 0.000 2.353 121 S HA -0.169 4.301 4.470 -0.000 0.000 0.222 121 S C 0.859 175.471 174.600 0.019 0.000 1.035 121 S CA 1.041 59.300 58.200 0.098 0.000 1.025 121 S CB -1.043 62.280 63.200 0.206 0.000 0.902 121 S HN 0.365 nan 8.310 nan 0.000 0.440 125 T N 0.768 115.328 114.554 0.009 0.000 2.720 125 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 125 T C 1.261 176.028 174.700 0.111 0.000 1.037 125 T CA 2.222 64.384 62.100 0.103 0.000 1.144 125 T CB -0.325 68.606 68.868 0.106 0.000 0.864 125 T HN 0.509 nan 8.240 nan 0.000 0.444 126 D N 0.496 120.949 120.400 0.088 0.000 2.264 126 D HA -0.004 4.635 4.640 -0.000 0.000 0.208 126 D C 2.097 178.437 176.300 0.067 0.000 0.966 126 D CA 0.353 54.411 54.000 0.096 0.000 0.864 126 D CB -0.269 40.600 40.800 0.116 0.000 0.933 126 D HN 0.249 nan 8.370 nan 0.000 0.499 127 V N -0.030 119.879 119.914 -0.007 0.000 2.331 127 V HA -0.180 3.940 4.120 -0.000 0.000 0.242 127 V C 1.855 177.939 176.094 -0.015 0.000 1.034 127 V CA 1.013 63.261 62.300 -0.087 0.000 1.027 127 V CB -0.605 31.045 31.823 -0.287 0.000 0.667 127 V HN 0.095 nan 8.190 nan 0.000 0.457 128 Y N 1.103 121.430 120.300 0.045 0.000 2.293 128 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 128 Y C 2.848 178.870 175.900 0.204 0.000 1.137 128 Y CA 1.309 59.488 58.100 0.132 0.000 1.202 128 Y CB -0.775 37.715 38.460 0.049 0.000 0.990 128 Y HN 0.164 nan 8.280 nan 0.000 0.537 129 S N 0.626 116.490 115.700 0.273 0.000 2.351 129 S HA -0.150 4.320 4.470 -0.000 0.000 0.220 129 S C -0.168 174.509 174.600 0.128 0.000 1.035 129 S CA 1.825 60.130 58.200 0.175 0.000 1.031 129 S CB -1.513 61.772 63.200 0.142 0.000 0.928 129 S HN 0.379 nan 8.310 nan 0.000 0.433 130 P HA -0.076 nan 4.420 nan 0.000 0.217 130 P C 0.687 178.040 177.300 0.088 0.000 1.150 130 P CA 0.730 63.913 63.100 0.138 0.000 0.832 130 P CB -0.187 31.646 31.700 0.223 0.000 0.787 134 I N 1.696 122.028 120.570 -0.395 0.000 2.252 134 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 134 I C 2.517 178.532 176.117 -0.170 0.000 1.102 134 I CA 1.449 62.687 61.300 -0.105 0.000 1.385 134 I CB -0.116 37.883 38.000 -0.002 0.000 1.064 134 I HN 0.135 nan 8.210 nan 0.000 0.414 135 K N 1.364 121.502 120.400 -0.437 0.000 2.026 135 K HA -0.244 4.075 4.320 -0.000 0.000 0.208 135 K C 2.410 178.757 176.600 -0.420 0.000 1.048 135 K CA 1.502 57.461 56.287 -0.547 0.000 0.929 135 K CB -0.138 31.821 32.500 -0.903 0.000 0.713 135 K HN 0.104 nan 8.250 nan 0.000 0.439 136 R N 0.727 121.010 120.500 -0.361 0.000 2.096 136 R HA -0.150 4.190 4.340 -0.000 0.000 0.240 136 R C 2.222 178.408 176.300 -0.190 0.000 1.139 136 R CA 2.029 57.973 56.100 -0.259 0.000 0.952 136 R CB -0.326 29.834 30.300 -0.234 0.000 0.854 136 R HN 0.292 nan 8.270 nan 0.000 0.436 137 I N 0.581 121.057 120.570 -0.158 0.000 2.286 137 I HA -0.198 3.971 4.170 -0.000 0.000 0.245 137 I C 2.376 178.500 176.117 0.012 0.000 1.104 137 I CA 1.426 62.670 61.300 -0.094 0.000 1.397 137 I CB -0.186 37.705 38.000 -0.182 0.000 1.072 137 I HN 0.324 nan 8.210 nan 0.000 0.417 138 S N -0.531 115.204 115.700 0.058 0.000 2.470 138 S HA 0.001 4.470 4.470 -0.000 0.000 0.225 138 S C 1.766 176.302 174.600 -0.106 0.000 1.006 138 S CA 0.347 58.576 58.200 0.048 0.000 0.934 138 S CB 0.142 63.357 63.200 0.025 0.000 0.778 138 S HN 0.394 nan 8.310 nan 0.000 0.517 139 Q N 0.039 119.707 119.800 -0.220 0.000 2.404 139 Q HA 0.223 4.563 4.340 -0.000 0.000 0.262 139 Q C 0.037 175.916 176.000 -0.200 0.000 0.846 139 Q CA 0.487 56.123 55.803 -0.279 0.000 0.978 139 Q CB 0.355 28.764 28.738 -0.549 0.000 1.156 139 Q HN 0.503 nan 8.270 nan 0.000 0.548 140 D N 0.982 121.272 120.400 -0.184 0.000 2.440 140 D HA 0.179 4.819 4.640 -0.000 0.000 0.216 140 D C -0.480 175.759 176.300 -0.101 0.000 1.150 140 D CA 0.187 54.103 54.000 -0.141 0.000 0.832 140 D CB 0.854 41.560 40.800 -0.157 0.000 0.992 140 D HN 0.133 nan 8.370 nan 0.000 0.502 141 E N 0.131 120.279 120.200 -0.087 0.000 2.294 141 E HA 0.478 4.828 4.350 -0.000 0.000 0.272 141 E C 0.401 176.975 176.600 -0.044 0.000 0.896 141 E CA -0.671 55.691 56.400 -0.063 0.000 0.802 141 E CB 2.313 31.971 29.700 -0.069 0.000 1.267 141 E HN 0.071 nan 8.360 nan 0.000 0.406 142 G N 2.234 111.013 108.800 -0.034 0.000 2.564 142 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.273 142 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.273 142 G C 0.391 175.281 174.900 -0.017 0.000 1.242 142 G CA -0.211 44.877 45.100 -0.020 0.000 0.951 142 G HN 0.790 nan 8.290 nan 0.000 0.564 143 T N 0.920 115.472 114.554 -0.004 0.000 2.888 143 T HA 0.547 4.897 4.350 -0.000 0.000 0.301 143 T C 0.990 175.689 174.700 -0.001 0.000 1.001 143 T CA 0.848 62.949 62.100 0.002 0.000 1.147 143 T CB 0.036 68.913 68.868 0.015 0.000 0.931 143 T HN 0.726 nan 8.240 nan 0.000 0.541 144 R N 3.148 123.641 120.500 -0.011 0.000 2.643 144 R HA 0.172 4.512 4.340 -0.000 0.000 0.270 144 R C -0.037 176.258 176.300 -0.008 0.000 1.061 144 R CA -0.499 55.587 56.100 -0.024 0.000 1.107 144 R CB 0.409 30.687 30.300 -0.035 0.000 0.999 144 R HN 0.688 nan 8.270 nan 0.000 0.460 145 N N 1.963 120.653 118.700 -0.017 0.000 2.776 145 N HA 0.038 4.778 4.740 -0.000 0.000 0.245 145 N C -0.690 174.787 175.510 -0.055 0.000 1.121 145 N CA -0.138 52.891 53.050 -0.035 0.000 0.852 145 N CB 0.933 39.400 38.487 -0.035 0.000 1.142 145 N HN 0.423 nan 8.380 nan 0.000 0.514 146 D N 0.898 121.278 120.400 -0.034 0.000 2.178 146 D HA -0.168 4.471 4.640 -0.000 0.000 0.202 146 D C 1.841 178.110 176.300 -0.052 0.000 0.974 146 D CA 1.053 55.059 54.000 0.010 0.000 0.841 146 D CB 0.374 41.194 40.800 0.034 0.000 0.953 146 D HN 0.689 nan 8.370 nan 0.000 0.478 147 E N 1.115 121.192 120.200 -0.204 0.000 2.110 147 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 147 E C 2.241 178.658 176.600 -0.304 0.000 0.988 147 E CA 0.736 56.921 56.400 -0.359 0.000 0.804 147 E CB -0.675 28.462 29.700 -0.938 0.000 0.745 147 E HN 0.338 nan 8.360 nan 0.000 0.458 148 I N 0.100 120.497 120.570 -0.289 0.000 2.315 148 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 148 I C 2.589 178.612 176.117 -0.158 0.000 1.117 148 I CA 1.214 62.333 61.300 -0.302 0.000 1.404 148 I CB -0.374 37.335 38.000 -0.485 0.000 1.071 148 I HN 0.025 nan 8.210 nan 0.000 0.419 149 Y N 1.727 121.906 120.300 -0.202 0.000 2.242 149 Y HA -0.158 4.391 4.550 -0.000 0.000 0.291 149 Y C 2.490 178.348 175.900 -0.070 0.000 1.137 149 Y CA 0.955 58.980 58.100 -0.123 0.000 1.181 149 Y CB -0.478 37.926 38.460 -0.094 0.000 0.989 149 Y HN 0.100 nan 8.280 nan 0.000 0.527 150 A N 0.041 122.777 122.820 -0.140 0.000 1.940 150 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 150 A C 2.196 179.651 177.584 -0.216 0.000 1.176 150 A CA 1.783 53.708 52.037 -0.188 0.000 0.631 150 A CB -1.204 17.735 19.000 -0.101 0.000 0.814 150 A HN 0.516 nan 8.150 nan 0.000 0.446 151 L N -0.231 120.835 121.223 -0.262 0.000 2.017 151 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 151 L C 2.667 179.350 176.870 -0.312 0.000 1.073 151 L CA 2.306 56.902 54.840 -0.407 0.000 0.745 151 L CB -0.923 40.844 42.059 -0.487 0.000 0.894 151 L HN 0.328 nan 8.230 nan 0.000 0.432 152 A N -1.236 121.477 122.820 -0.180 0.000 1.933 152 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 152 A C 2.168 179.781 177.584 0.048 0.000 1.175 152 A CA 1.576 53.607 52.037 -0.010 0.000 0.628 152 A CB -0.554 18.496 19.000 0.083 0.000 0.814 152 A HN 0.626 nan 8.150 nan 0.000 0.444 153 Q N -0.352 119.387 119.800 -0.102 0.000 2.084 153 Q HA -0.134 4.205 4.340 -0.000 0.000 0.202 153 Q C 2.163 178.104 176.000 -0.099 0.000 0.978 153 Q CA 1.492 57.219 55.803 -0.126 0.000 0.844 153 Q CB -0.392 28.172 28.738 -0.289 0.000 0.898 153 Q HN 0.786 nan 8.270 nan 0.000 0.426 154 I N 0.358 120.882 120.570 -0.077 0.000 2.226 154 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 154 I C 2.233 178.411 176.117 0.101 0.000 1.100 154 I CA 1.033 62.354 61.300 0.034 0.000 1.374 154 I CB -0.264 37.830 38.000 0.156 0.000 1.057 154 I HN 0.121 nan 8.210 nan 0.000 0.413 155 I N 0.484 121.086 120.570 0.053 0.000 2.252 155 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 155 I C 2.616 178.683 176.117 -0.083 0.000 1.102 155 I CA 1.185 62.525 61.300 0.067 0.000 1.385 155 I CB -0.426 37.632 38.000 0.098 0.000 1.064 155 I HN 0.175 nan 8.210 nan 0.000 0.414 156 K N 1.735 122.070 120.400 -0.108 0.000 2.032 156 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 156 K C 2.132 178.559 176.600 -0.289 0.000 1.048 156 K CA 1.762 57.896 56.287 -0.256 0.000 0.927 156 K CB -0.147 32.083 32.500 -0.449 0.000 0.712 156 K HN 0.273 nan 8.250 nan 0.000 0.441 157 I N 0.929 121.331 120.570 -0.281 0.000 2.394 157 I HA -0.206 3.963 4.170 -0.000 0.000 0.251 157 I C 2.455 178.353 176.117 -0.365 0.000 1.136 157 I CA 0.918 61.917 61.300 -0.502 0.000 1.425 157 I CB -0.315 37.354 38.000 -0.552 0.000 1.079 157 I HN 0.247 nan 8.210 nan 0.000 0.425 158 A N 0.765 123.479 122.820 -0.178 0.000 1.972 158 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 158 A C 2.479 179.947 177.584 -0.194 0.000 1.169 158 A CA 1.962 53.954 52.037 -0.074 0.000 0.635 158 A CB -0.567 18.347 19.000 -0.142 0.000 0.810 158 A HN 0.442 nan 8.150 nan 0.000 0.446 159 A N -0.547 122.096 122.820 -0.295 0.000 1.871 159 A HA 0.220 4.539 4.320 -0.000 0.000 0.211 159 A C 2.035 179.448 177.584 -0.285 0.000 1.207 159 A CA 1.026 52.879 52.037 -0.306 0.000 0.620 159 A CB -0.483 18.356 19.000 -0.269 0.000 0.860 159 A HN 0.396 nan 8.150 nan 0.000 0.450 160 L N 0.598 121.660 121.223 -0.268 0.000 2.291 160 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 160 L C 2.596 179.437 176.870 -0.049 0.000 1.120 160 L CA 1.200 55.944 54.840 -0.160 0.000 0.799 160 L CB -0.805 41.209 42.059 -0.076 0.000 0.925 160 L HN 0.721 nan 8.230 nan 0.000 0.446 161 H N 0.488 119.373 119.070 -0.308 0.000 2.423 161 H HA -0.113 4.443 4.556 -0.000 0.000 0.297 161 H C 1.989 177.355 175.328 0.063 0.000 1.075 161 H CA 0.986 56.934 56.048 -0.167 0.000 1.342 161 H CB -0.154 29.324 29.762 -0.473 0.000 1.395 161 H HN 0.306 nan 8.280 nan 0.000 0.530 162 R N 0.378 120.487 120.500 -0.651 0.000 2.092 162 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 162 R C 2.523 178.814 176.300 -0.014 0.000 1.119 162 R CA 1.743 57.640 56.100 -0.339 0.000 0.970 162 R CB -0.123 29.976 30.300 -0.336 0.000 0.864 162 R HN 0.328 nan 8.270 nan 0.000 0.440 163 T N -0.225 114.332 114.554 0.006 0.000 2.708 163 T HA -0.179 4.170 4.350 -0.000 0.000 0.266 163 T C 1.940 176.812 174.700 0.286 0.000 1.037 163 T CA 1.925 64.116 62.100 0.151 0.000 1.146 163 T CB -0.379 68.514 68.868 0.041 0.000 0.865 163 T HN 0.301 nan 8.240 nan 0.000 0.435 164 T N 1.348 116.050 114.554 0.246 0.000 2.821 164 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 164 T C 0.677 175.578 174.700 0.335 0.000 1.046 164 T CA 0.618 62.893 62.100 0.293 0.000 1.139 164 T CB -0.608 68.405 68.868 0.242 0.000 0.871 164 T HN 0.207 nan 8.240 nan 0.000 0.454 168 G N 0.448 109.373 108.800 0.208 0.000 2.662 168 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.236 168 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.236 168 G C -2.747 172.282 174.900 0.214 0.000 1.212 168 G CA -0.583 44.585 45.100 0.114 0.000 0.968 168 G HN -0.036 nan 8.290 nan 0.000 0.576 169 P HA 0.507 nan 4.420 nan 0.000 0.266 169 P C -0.024 177.540 177.300 0.440 0.000 1.195 169 P CA 0.614 63.872 63.100 0.263 0.000 0.768 169 P CB 0.444 32.351 31.700 0.345 0.000 0.838 170 I N -0.532 120.130 120.570 0.154 0.000 2.994 170 I HA 0.645 4.815 4.170 -0.000 0.000 0.306 170 I C -2.872 173.025 176.117 -0.367 0.000 1.195 170 I CA -3.502 57.741 61.300 -0.094 0.000 1.001 170 I CB 2.530 40.543 38.000 0.023 0.000 1.244 170 I HN 0.030 nan 8.210 nan 0.000 0.437 171 P HA 0.102 nan 4.420 nan 0.000 0.271 171 P C -1.407 175.856 177.300 -0.061 0.000 1.220 171 P CA 0.653 63.501 63.100 -0.420 0.000 0.768 171 P CB 0.855 32.278 31.700 -0.461 0.000 0.848 172 Y N 2.127 122.311 120.300 -0.193 0.000 3.065 172 Y HA -0.036 4.514 4.550 -0.001 0.000 0.135 172 Y C 2.385 178.214 175.900 -0.118 0.000 0.909 172 Y CA 1.039 59.075 58.100 -0.107 0.000 1.898 172 Y CB -0.467 37.924 38.460 -0.115 0.000 1.298 172 Y HN 0.280 nan 8.280 nan 0.000 0.255 173 S N 0.266 115.963 115.700 -0.004 0.000 2.442 173 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 173 S C 1.122 175.671 174.600 -0.085 0.000 1.007 173 S CA 1.425 59.581 58.200 -0.074 0.000 0.965 173 S CB -0.219 62.998 63.200 0.029 0.000 0.773 173 S HN 0.561 nan 8.310 nan 0.000 0.504 174 Q N 0.871 120.619 119.800 -0.086 0.000 2.319 174 Q HA 0.371 4.710 4.340 -0.000 0.000 0.202 174 Q C 0.105 176.025 176.000 -0.133 0.000 0.896 174 Q CA -0.051 55.702 55.803 -0.082 0.000 0.942 174 Q CB 0.053 28.760 28.738 -0.051 0.000 1.083 174 Q HN 0.443 nan 8.270 nan 0.000 0.510 175 V N 0.814 120.594 119.914 -0.224 0.000 2.655 175 V HA 0.278 4.398 4.120 -0.000 0.000 0.300 175 V C 1.362 177.357 176.094 -0.165 0.000 1.044 175 V CA 1.081 63.193 62.300 -0.313 0.000 1.095 175 V CB 0.752 32.156 31.823 -0.698 0.000 0.952 175 V HN 0.651 nan 8.190 nan 0.000 0.485 176 G N 4.070 112.792 108.800 -0.131 0.000 2.143 176 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 176 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 176 G C 0.455 175.327 174.900 -0.047 0.000 0.991 176 G CA 0.375 45.439 45.100 -0.060 0.000 0.689 176 G HN 0.726 nan 8.290 nan 0.000 0.522 177 K N -0.038 120.333 120.400 -0.049 0.000 2.570 177 K HA 0.434 4.754 4.320 -0.000 0.000 0.210 177 K C 1.724 178.310 176.600 -0.022 0.000 1.048 177 K CA 0.287 56.553 56.287 -0.034 0.000 1.167 177 K CB 0.159 32.640 32.500 -0.031 0.000 0.892 177 K HN 1.203 nan 8.250 nan 0.000 0.480 178 G N 0.970 109.760 108.800 -0.018 0.000 2.179 178 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.260 178 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.260 178 G C 0.050 174.964 174.900 0.022 0.000 0.977 178 G CA 0.435 45.535 45.100 0.000 0.000 0.641 178 G HN 0.353 nan 8.290 nan 0.000 0.533 179 S N -1.036 114.676 115.700 0.020 0.000 2.454 179 S HA 0.668 5.138 4.470 -0.000 0.000 0.306 179 S C 0.803 175.451 174.600 0.080 0.000 1.100 179 S CA 0.122 58.354 58.200 0.054 0.000 1.087 179 S CB 1.067 64.285 63.200 0.031 0.000 1.019 179 S HN 0.721 nan 8.310 nan 0.000 0.480 180 F N 4.955 124.896 119.950 -0.015 0.000 2.128 180 F HA 0.277 4.804 4.527 0.000 0.000 0.295 180 F C 0.939 176.735 175.800 -0.006 0.000 1.100 180 F CA 1.074 59.068 58.000 -0.009 0.000 1.260 180 F CB 0.053 39.052 39.000 -0.002 0.000 1.009 180 F HN 0.469 nan 8.300 nan 0.000 0.476 181 K N 1.920 122.408 120.400 0.147 0.000 2.310 181 K HA 0.330 4.649 4.320 -0.000 0.000 0.290 181 K C -1.026 175.567 176.600 -0.012 0.000 1.077 181 K CA -0.349 55.961 56.287 0.039 0.000 0.922 181 K CB 1.398 33.975 32.500 0.129 0.000 1.057 181 K HN -0.055 nan 8.250 nan 0.000 0.479 182 V N 2.769 122.646 119.914 -0.062 0.000 2.435 182 V HA 0.343 4.463 4.120 -0.000 0.000 0.290 182 V C 0.299 176.409 176.094 0.028 0.000 1.030 182 V CA -1.018 61.249 62.300 -0.056 0.000 0.881 182 V CB 1.483 33.216 31.823 -0.149 0.000 0.983 182 V HN 0.865 nan 8.190 nan 0.000 0.445 183 A N 4.087 126.931 122.820 0.040 0.000 2.386 183 A HA 0.571 4.891 4.320 -0.000 0.000 0.248 183 A C -0.839 176.834 177.584 0.148 0.000 1.082 183 A CA 0.026 52.135 52.037 0.120 0.000 0.789 183 A CB 0.036 19.078 19.000 0.071 0.000 1.025 183 A HN 0.668 nan 8.150 nan 0.000 0.490 184 Y N 0.699 120.993 120.300 -0.010 0.000 2.310 184 Y HA 0.344 4.893 4.550 -0.000 0.000 0.326 184 Y C 0.142 176.068 175.900 0.043 0.000 1.151 184 Y CA -0.435 57.674 58.100 0.015 0.000 1.195 184 Y CB 1.170 39.641 38.460 0.017 0.000 1.210 184 Y HN 0.620 nan 8.280 nan 0.000 0.483 185 D N 0.289 120.731 120.400 0.070 0.000 2.229 185 D HA 0.242 4.882 4.640 -0.000 0.000 0.249 185 D C -0.379 175.767 176.300 -0.257 0.000 1.027 185 D CA -0.335 53.632 54.000 -0.055 0.000 0.923 185 D CB 1.137 41.887 40.800 -0.083 0.000 1.174 185 D HN 0.489 nan 8.370 nan 0.000 0.443 186 S N 0.526 115.864 115.700 -0.605 0.000 2.572 186 S HA -0.031 4.439 4.470 -0.000 0.000 0.279 186 S C 1.113 175.371 174.600 -0.570 0.000 1.341 186 S CA -0.399 57.181 58.200 -1.032 0.000 1.043 186 S CB 1.364 63.847 63.200 -1.195 0.000 0.887 186 S HN 0.533 nan 8.310 nan 0.000 0.516 187 Q N 0.906 120.446 119.800 -0.432 0.000 2.135 187 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 187 Q C 2.025 177.778 176.000 -0.413 0.000 0.981 187 Q CA 1.973 57.640 55.803 -0.228 0.000 0.856 187 Q CB -0.247 28.494 28.738 0.004 0.000 0.902 187 Q HN 0.978 nan 8.270 nan 0.000 0.425 188 E N -0.066 119.565 120.200 -0.949 0.000 2.049 188 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 188 E C 1.976 178.112 176.600 -0.774 0.000 1.007 188 E CA 1.911 57.364 56.400 -1.578 0.000 0.809 188 E CB -0.161 28.435 29.700 -1.839 0.000 0.749 188 E HN 0.490 nan 8.360 nan 0.000 0.450 189 S N -0.188 115.169 115.700 -0.572 0.000 2.383 189 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 189 S C 2.147 176.498 174.600 -0.414 0.000 1.026 189 S CA 1.193 59.163 58.200 -0.383 0.000 0.981 189 S CB -0.542 62.487 63.200 -0.285 0.000 0.818 189 S HN 0.183 nan 8.310 nan 0.000 0.472 190 V N 0.727 120.316 119.914 -0.542 0.000 2.287 190 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 190 V C 2.359 177.777 176.094 -1.126 0.000 1.053 190 V CA 2.042 63.773 62.300 -0.948 0.000 1.027 190 V CB -1.064 30.151 31.823 -1.014 0.000 0.646 190 V HN 0.478 nan 8.190 nan 0.000 0.447 191 Y N 0.497 120.357 120.300 -0.734 0.000 2.181 191 Y HA -0.194 4.356 4.550 -0.001 0.000 0.288 191 Y C 2.707 178.445 175.900 -0.270 0.000 1.146 191 Y CA 1.732 59.607 58.100 -0.374 0.000 1.164 191 Y CB -0.315 38.156 38.460 0.018 0.000 0.982 191 Y HN 0.128 nan 8.280 nan 0.000 0.515 192 R N -1.279 119.128 120.500 -0.154 0.000 2.096 192 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 192 R C 2.627 178.832 176.300 -0.157 0.000 1.127 192 R CA 1.400 57.418 56.100 -0.136 0.000 0.968 192 R CB -0.549 29.682 30.300 -0.115 0.000 0.861 192 R HN 0.156 nan 8.270 nan 0.000 0.440 193 S N 0.077 115.655 115.700 -0.203 0.000 2.355 193 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 193 S C 1.642 176.230 174.600 -0.022 0.000 1.031 193 S CA 0.933 59.075 58.200 -0.097 0.000 0.993 193 S CB -0.161 63.007 63.200 -0.054 0.000 0.859 193 S HN 0.156 nan 8.310 nan 0.000 0.453 194 F N 2.004 121.819 119.950 -0.225 0.000 2.091 194 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 194 F C 2.157 177.798 175.800 -0.265 0.000 1.103 194 F CA 0.831 58.675 58.000 -0.261 0.000 1.228 194 F CB -1.241 37.508 39.000 -0.419 0.000 0.984 194 F HN 0.210 nan 8.300 nan 0.000 0.477 195 L N -0.533 120.592 121.223 -0.164 0.000 2.046 195 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 195 L C 2.661 179.330 176.870 -0.336 0.000 1.077 195 L CA 1.825 56.368 54.840 -0.496 0.000 0.747 195 L CB -0.865 40.510 42.059 -1.139 0.000 0.896 195 L HN 0.039 nan 8.230 nan 0.000 0.432 196 K N 0.201 120.501 120.400 -0.167 0.000 2.057 196 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 196 K C 1.870 178.502 176.600 0.054 0.000 1.050 196 K CA 1.640 57.955 56.287 0.047 0.000 0.935 196 K CB -0.271 32.268 32.500 0.065 0.000 0.715 196 K HN 0.500 nan 8.250 nan 0.000 0.439 197 E N 0.222 120.444 120.200 0.038 0.000 2.077 197 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 197 E C 2.223 178.826 176.600 0.004 0.000 0.989 197 E CA 1.622 58.046 56.400 0.041 0.000 0.800 197 E CB -0.207 29.536 29.700 0.072 0.000 0.746 197 E HN 0.327 nan 8.360 nan 0.000 0.452 198 L N 0.865 122.075 121.223 -0.022 0.000 2.046 198 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 198 L C 2.682 179.543 176.870 -0.016 0.000 1.077 198 L CA 1.282 56.094 54.840 -0.047 0.000 0.747 198 L CB -0.338 41.662 42.059 -0.098 0.000 0.896 198 L HN 0.185 nan 8.230 nan 0.000 0.432 199 E N 0.385 120.606 120.200 0.035 0.000 2.051 199 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 199 E C 1.991 178.622 176.600 0.053 0.000 0.991 199 E CA 1.465 57.906 56.400 0.069 0.000 0.799 199 E CB 0.082 29.886 29.700 0.173 0.000 0.748 199 E HN 0.501 nan 8.360 nan 0.000 0.449 200 E N -0.005 120.230 120.200 0.058 0.000 2.106 200 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 200 E C 2.011 178.632 176.600 0.036 0.000 0.984 200 E CA 0.825 57.259 56.400 0.056 0.000 0.806 200 E CB -0.108 29.629 29.700 0.062 0.000 0.750 200 E HN 0.341 nan 8.360 nan 0.000 0.458 201 A N 0.889 123.714 122.820 0.008 0.000 1.902 201 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 201 A C 2.485 180.073 177.584 0.006 0.000 1.181 201 A CA 1.154 53.183 52.037 -0.013 0.000 0.623 201 A CB -0.629 18.346 19.000 -0.042 0.000 0.818 201 A HN 0.120 nan 8.150 nan 0.000 0.443 202 V N -0.118 119.792 119.914 -0.006 0.000 2.407 202 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 202 V C 2.737 178.854 176.094 0.037 0.000 1.055 202 V CA 2.327 64.610 62.300 -0.027 0.000 1.049 202 V CB -0.701 31.009 31.823 -0.187 0.000 0.662 202 V HN 0.713 nan 8.190 nan 0.000 0.455 203 Q N 0.352 120.191 119.800 0.064 0.000 2.050 203 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 203 Q C 2.208 178.267 176.000 0.099 0.000 0.980 203 Q CA 2.612 58.479 55.803 0.107 0.000 0.840 203 Q CB -0.787 28.009 28.738 0.097 0.000 0.898 203 Q HN 0.595 nan 8.270 nan 0.000 0.424 204 T N 0.854 115.455 114.554 0.079 0.000 2.684 204 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 204 T C 1.659 176.427 174.700 0.113 0.000 1.036 204 T CA 1.453 63.602 62.100 0.081 0.000 1.148 204 T CB -0.270 68.627 68.868 0.049 0.000 0.863 204 T HN 0.239 nan 8.240 nan 0.000 0.436 205 L N 0.642 121.928 121.223 0.104 0.000 2.141 205 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 205 L C 2.518 179.504 176.870 0.193 0.000 1.094 205 L CA 1.075 56.012 54.840 0.162 0.000 0.763 205 L CB -0.451 41.688 42.059 0.133 0.000 0.908 205 L HN 0.196 nan 8.230 nan 0.000 0.437 206 D N 0.070 120.563 120.400 0.154 0.000 2.144 206 D HA -0.182 4.458 4.640 -0.000 0.000 0.200 206 D C 1.735 178.107 176.300 0.120 0.000 0.978 206 D CA 1.076 55.164 54.000 0.147 0.000 0.833 206 D CB 0.115 41.021 40.800 0.176 0.000 0.961 206 D HN 0.195 nan 8.370 nan 0.000 0.470 207 D N -0.896 119.580 120.400 0.126 0.000 2.117 207 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 207 D C 1.759 178.135 176.300 0.125 0.000 0.982 207 D CA 0.670 54.735 54.000 0.108 0.000 0.828 207 D CB -0.513 40.351 40.800 0.106 0.000 0.967 207 D HN 0.344 nan 8.370 nan 0.000 0.464 208 Y N 1.941 122.265 120.300 0.040 0.000 2.352 208 Y HA -0.194 4.356 4.550 -0.000 0.000 0.292 208 Y C 2.331 178.252 175.900 0.036 0.000 1.136 208 Y CA 1.467 59.588 58.100 0.034 0.000 1.227 208 Y CB -0.215 38.264 38.460 0.032 0.000 0.991 208 Y HN -0.040 nan 8.280 nan 0.000 0.545 209 S N -0.233 115.473 115.700 0.009 0.000 2.419 209 S HA -0.210 4.259 4.470 -0.000 0.000 0.233 209 S C 1.732 176.263 174.600 -0.115 0.000 1.016 209 S CA 1.302 59.466 58.200 -0.061 0.000 0.974 209 S CB -0.606 62.618 63.200 0.039 0.000 0.786 209 S HN 0.561 nan 8.310 nan 0.000 0.492 210 N N 1.865 120.515 118.700 -0.083 0.000 2.223 210 N HA -0.062 4.677 4.740 -0.000 0.000 0.185 210 N C 1.682 177.117 175.510 -0.125 0.000 1.016 210 N CA 1.321 54.327 53.050 -0.074 0.000 0.863 210 N CB -0.258 38.210 38.487 -0.032 0.000 0.983 210 N HN 0.643 nan 8.380 nan 0.000 0.429 211 K N 0.054 120.321 120.400 -0.221 0.000 2.044 211 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 211 K C 0.400 176.806 176.600 -0.324 0.000 1.045 211 K CA 0.470 56.605 56.287 -0.254 0.000 0.951 211 K CB 0.251 32.589 32.500 -0.270 0.000 0.738 211 K HN -0.003 nan 8.250 nan 0.000 0.443 212 S N -2.015 113.341 115.700 -0.573 0.000 2.556 212 S HA 0.469 4.939 4.470 -0.000 0.000 0.271 212 S C -0.268 174.157 174.600 -0.293 0.000 1.135 212 S CA -0.307 57.655 58.200 -0.398 0.000 0.858 212 S CB 1.782 64.775 63.200 -0.344 0.000 1.114 212 S HN 0.189 nan 8.310 nan 0.000 0.468 213 K N 1.543 121.889 120.400 -0.091 0.000 2.404 213 K HA 0.425 4.745 4.320 -0.000 0.000 0.194 213 K C 0.329 176.984 176.600 0.091 0.000 1.023 213 K CA 0.554 56.841 56.287 -0.000 0.000 1.094 213 K CB -0.309 32.191 32.500 -0.001 0.000 0.841 213 K HN 0.742 nan 8.250 nan 0.000 0.523 214 E N -0.911 119.370 120.200 0.134 0.000 2.317 214 E HA 0.534 4.884 4.350 -0.000 0.000 0.270 214 E C -1.831 174.936 176.600 0.280 0.000 0.885 214 E CA -1.057 55.455 56.400 0.187 0.000 0.760 214 E CB 2.469 32.238 29.700 0.115 0.000 1.227 214 E HN 0.012 nan 8.360 nan 0.000 0.434 215 V N 5.052 125.092 119.914 0.210 0.000 2.524 215 V HA 0.273 4.393 4.120 -0.000 0.000 0.297 215 V C -0.418 175.717 176.094 0.069 0.000 1.035 215 V CA -0.511 61.849 62.300 0.100 0.000 0.867 215 V CB 0.702 32.499 31.823 -0.043 0.000 1.004 215 V HN 0.821 nan 8.190 nan 0.000 0.426 216 L N 7.888 129.149 121.223 0.063 0.000 3.854 216 L HA -0.131 4.209 4.340 -0.000 0.000 0.460 216 L C -1.174 175.752 176.870 0.094 0.000 1.228 216 L CA 0.390 55.301 54.840 0.119 0.000 0.760 216 L CB -0.695 41.452 42.059 0.147 0.000 1.597 216 L HN 0.607 nan 8.230 nan 0.000 0.852 217 P HA -0.197 nan 4.420 nan 0.000 0.217 217 P C 1.404 178.654 177.300 -0.084 0.000 1.150 217 P CA 1.902 65.013 63.100 0.017 0.000 0.832 217 P CB 0.194 31.901 31.700 0.012 0.000 0.787 218 A N -1.536 121.117 122.820 -0.278 0.000 2.119 218 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 218 A C 1.334 178.569 177.584 -0.581 0.000 1.153 218 A CA 0.911 52.640 52.037 -0.514 0.000 0.692 218 A CB -1.184 17.336 19.000 -0.799 0.000 0.799 218 A HN 0.135 nan 8.150 nan 0.000 0.458 219 F N -0.965 119.017 119.950 0.055 0.000 2.706 219 F HA 0.234 4.761 4.527 -0.000 0.000 0.313 219 F C 0.177 176.016 175.800 0.065 0.000 1.096 219 F CA -1.260 56.773 58.000 0.054 0.000 1.219 219 F CB 0.253 39.293 39.000 0.066 0.000 1.051 219 F HN 0.080 nan 8.300 nan 0.000 0.568 220 D N 1.142 121.663 120.400 0.201 0.000 2.380 220 D HA 0.256 4.895 4.640 -0.000 0.000 0.230 220 D C 1.126 177.496 176.300 0.117 0.000 1.154 220 D CA 0.140 54.262 54.000 0.204 0.000 0.859 220 D CB 0.574 41.544 40.800 0.283 0.000 1.045 220 D HN 0.191 nan 8.370 nan 0.000 0.495 221 I N 3.039 123.650 120.570 0.068 0.000 2.439 221 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 221 I C 2.045 178.053 176.117 -0.181 0.000 1.139 221 I CA 0.360 61.632 61.300 -0.046 0.000 1.438 221 I CB 0.083 38.047 38.000 -0.061 0.000 1.085 221 I HN 0.341 nan 8.210 nan 0.000 0.427 222 V N -0.250 119.510 119.914 -0.256 0.000 2.270 222 V HA -0.243 3.876 4.120 -0.000 0.000 0.245 222 V C 1.326 177.001 176.094 -0.699 0.000 1.043 222 V CA 1.888 63.778 62.300 -0.683 0.000 1.014 222 V CB -0.537 30.673 31.823 -1.022 0.000 0.645 222 V HN 0.369 nan 8.190 nan 0.000 0.447 223 Y N -0.781 119.381 120.300 -0.230 0.000 2.675 223 Y HA 0.399 4.949 4.550 -0.000 0.000 0.248 223 Y C 0.878 176.754 175.900 -0.041 0.000 1.161 223 Y CA -1.198 56.770 58.100 -0.219 0.000 1.203 223 Y CB -0.380 37.822 38.460 -0.430 0.000 1.262 223 Y HN 0.251 nan 8.280 nan 0.000 0.544 224 N N 0.674 119.453 118.700 0.132 0.000 2.721 224 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 224 N C 1.339 176.942 175.510 0.155 0.000 1.072 224 N CA 1.412 54.524 53.050 0.104 0.000 0.710 224 N CB -1.239 37.274 38.487 0.044 0.000 0.993 224 N HN 0.776 nan 8.380 nan 0.000 0.547 225 G N -0.276 108.694 108.800 0.282 0.000 2.179 225 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.260 225 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.260 225 G C -0.267 174.820 174.900 0.311 0.000 0.977 225 G CA 0.336 45.613 45.100 0.295 0.000 0.641 225 G HN 0.608 nan 8.290 nan 0.000 0.533 226 D N 0.872 121.431 120.400 0.265 0.000 2.368 226 D HA 0.274 4.914 4.640 -0.000 0.000 0.268 226 D C 1.783 178.221 176.300 0.231 0.000 1.298 226 D CA 0.399 54.489 54.000 0.149 0.000 0.938 226 D CB 1.106 41.902 40.800 -0.006 0.000 1.101 226 D HN 0.066 nan 8.370 nan 0.000 0.509 227 V N 5.040 125.094 119.914 0.233 0.000 2.343 227 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 227 V C 2.418 178.622 176.094 0.184 0.000 1.051 227 V CA 1.719 64.183 62.300 0.272 0.000 1.036 227 V CB -0.644 31.334 31.823 0.257 0.000 0.654 227 V HN 0.694 nan 8.190 nan 0.000 0.451 228 N N 0.275 119.019 118.700 0.074 0.000 2.120 228 N HA -0.219 4.520 4.740 -0.000 0.000 0.188 228 N C 1.896 177.358 175.510 -0.081 0.000 1.024 228 N CA 1.410 54.469 53.050 0.014 0.000 0.852 228 N CB -0.013 38.466 38.487 -0.014 0.000 1.003 228 N HN 0.506 nan 8.380 nan 0.000 0.424 229 K N -0.384 119.853 120.400 -0.271 0.000 2.148 229 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 229 K C 0.658 176.894 176.600 -0.607 0.000 1.050 229 K CA 0.645 56.507 56.287 -0.708 0.000 0.942 229 K CB -0.075 31.544 32.500 -1.469 0.000 0.724 229 K HN 0.204 nan 8.250 nan 0.000 0.446 233 F N 2.731 122.709 119.950 0.047 0.000 2.102 233 F HA 0.036 4.562 4.527 -0.000 0.000 0.298 233 F C 2.163 178.041 175.800 0.130 0.000 1.105 233 F CA 2.031 60.110 58.000 0.131 0.000 1.239 233 F CB -0.319 38.820 39.000 0.232 0.000 0.991 233 F HN 0.093 nan 8.300 nan 0.000 0.474 234 A N 0.622 123.451 122.820 0.016 0.000 1.908 234 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 234 A C 2.099 179.568 177.584 -0.192 0.000 1.181 234 A CA 2.022 53.984 52.037 -0.124 0.000 0.627 234 A CB -1.007 18.023 19.000 0.050 0.000 0.818 234 A HN 0.527 nan 8.150 nan 0.000 0.445 235 N N 0.230 118.855 118.700 -0.124 0.000 2.142 235 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 235 N C 1.976 177.415 175.510 -0.119 0.000 1.023 235 N CA 1.595 54.578 53.050 -0.111 0.000 0.852 235 N CB -0.454 37.992 38.487 -0.068 0.000 0.998 235 N HN 0.465 nan 8.380 nan 0.000 0.424 236 S N 0.863 116.481 115.700 -0.137 0.000 2.368 236 S HA -0.050 4.419 4.470 -0.000 0.000 0.224 236 S C 1.071 175.539 174.600 -0.220 0.000 1.029 236 S CA 0.134 58.256 58.200 -0.130 0.000 0.988 236 S CB -0.235 62.933 63.200 -0.053 0.000 0.838 236 S HN 0.226 nan 8.310 nan 0.000 0.462 240 R N 0.520 120.966 120.500 -0.091 0.000 2.083 240 R HA -0.060 4.279 4.340 -0.000 0.000 0.237 240 R C 1.833 178.086 176.300 -0.078 0.000 1.137 240 R CA 2.361 58.410 56.100 -0.086 0.000 0.951 240 R CB -0.362 29.860 30.300 -0.130 0.000 0.851 240 R HN 0.502 nan 8.270 nan 0.000 0.434 241 L N 0.113 121.282 121.223 -0.090 0.000 2.217 241 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 241 L C 2.642 179.565 176.870 0.089 0.000 1.107 241 L CA 0.889 55.754 54.840 0.043 0.000 0.783 241 L CB -0.450 41.584 42.059 -0.041 0.000 0.919 241 L HN 0.329 nan 8.230 nan 0.000 0.442 242 A N 0.461 123.292 122.820 0.019 0.000 1.872 242 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 242 A C 2.147 179.729 177.584 -0.003 0.000 1.187 242 A CA 0.938 52.993 52.037 0.029 0.000 0.614 242 A CB -0.327 18.693 19.000 0.035 0.000 0.826 242 A HN 0.191 nan 8.150 nan 0.000 0.442 243 I N 0.005 120.571 120.570 -0.007 0.000 2.208 243 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 243 I C 2.482 178.502 176.117 -0.162 0.000 1.097 243 I CA 1.773 63.057 61.300 -0.027 0.000 1.363 243 I CB -1.251 36.741 38.000 -0.014 0.000 1.051 243 I HN 0.427 nan 8.210 nan 0.000 0.413 244 R N 1.173 121.564 120.500 -0.183 0.000 2.117 244 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 244 R C 2.023 178.089 176.300 -0.390 0.000 1.143 244 R CA 1.882 57.766 56.100 -0.360 0.000 0.968 244 R CB -0.101 29.960 30.300 -0.398 0.000 0.863 244 R HN 0.394 nan 8.270 nan 0.000 0.444 245 V N -1.921 117.840 119.914 -0.255 0.000 3.623 245 V HA 0.121 4.241 4.120 -0.000 0.000 0.271 245 V C 1.645 177.583 176.094 -0.260 0.000 1.248 245 V CA 0.391 62.532 62.300 -0.264 0.000 1.156 245 V CB -0.349 31.454 31.823 -0.033 0.000 0.870 245 V HN 0.221 nan 8.190 nan 0.000 0.453 246 R N 0.097 120.404 120.500 -0.322 0.000 2.113 246 R HA -0.155 4.185 4.340 -0.000 0.000 0.244 246 R C 1.925 178.035 176.300 -0.317 0.000 1.142 246 R CA 2.481 58.374 56.100 -0.344 0.000 0.953 246 R CB -0.549 29.368 30.300 -0.639 0.000 0.860 246 R HN 0.625 nan 8.270 nan 0.000 0.438 247 F N -0.400 119.489 119.950 -0.102 0.000 2.512 247 F HA 0.115 4.642 4.527 -0.000 0.000 0.296 247 F C 2.345 178.029 175.800 -0.194 0.000 1.110 247 F CA 0.501 58.425 58.000 -0.126 0.000 1.446 247 F CB -0.552 38.367 39.000 -0.135 0.000 1.092 247 F HN 0.036 nan 8.300 nan 0.000 0.554 248 A N -1.361 121.336 122.820 -0.205 0.000 1.903 248 A HA -0.002 4.318 4.320 -0.000 0.000 0.213 248 A C 0.336 177.850 177.584 -0.117 0.000 1.185 248 A CA 1.394 53.188 52.037 -0.404 0.000 0.628 248 A CB -0.086 18.145 19.000 -1.282 0.000 0.830 248 A HN 0.185 nan 8.150 nan 0.000 0.446 249 D N -2.164 118.202 120.400 -0.056 0.000 2.318 249 D HA 0.489 5.129 4.640 -0.000 0.000 0.233 249 D C 0.479 176.813 176.300 0.057 0.000 1.348 249 D CA 0.313 54.357 54.000 0.073 0.000 0.983 249 D CB 0.956 41.876 40.800 0.200 0.000 1.416 249 D HN 0.075 nan 8.370 nan 0.000 0.558 250 A N 2.323 125.185 122.820 0.069 0.000 1.972 250 A HA 0.076 4.396 4.320 -0.000 0.000 0.219 250 A C 1.987 179.621 177.584 0.084 0.000 1.169 250 A CA 1.879 53.985 52.037 0.114 0.000 0.635 250 A CB -0.423 18.667 19.000 0.151 0.000 0.810 250 A HN 0.556 nan 8.150 nan 0.000 0.446 251 G N -0.231 108.607 108.800 0.064 0.000 2.418 251 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 251 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 251 G C 1.469 176.370 174.900 0.001 0.000 1.158 251 G CA 1.150 46.266 45.100 0.028 0.000 0.771 251 G HN 0.455 nan 8.290 nan 0.000 0.545 252 L N 1.283 122.543 121.223 0.062 0.000 2.056 252 L HA 0.193 4.533 4.340 -0.000 0.000 0.207 252 L C 3.088 180.007 176.870 0.082 0.000 1.078 252 L CA 2.032 56.949 54.840 0.129 0.000 0.749 252 L CB -0.649 41.525 42.059 0.192 0.000 0.901 252 L HN 0.232 nan 8.230 nan 0.000 0.433 253 A N -0.637 122.171 122.820 -0.020 0.000 1.902 253 A HA -0.280 4.039 4.320 -0.000 0.000 0.217 253 A C 2.455 179.699 177.584 -0.566 0.000 1.181 253 A CA 2.075 54.025 52.037 -0.145 0.000 0.623 253 A CB -0.612 18.374 19.000 -0.023 0.000 0.818 253 A HN 0.485 nan 8.150 nan 0.000 0.443 254 K N -0.287 119.643 120.400 -0.783 0.000 2.026 254 K HA -0.207 4.112 4.320 -0.000 0.000 0.208 254 K C 2.121 178.417 176.600 -0.507 0.000 1.048 254 K CA 1.637 57.278 56.287 -1.076 0.000 0.929 254 K CB -0.217 31.957 32.500 -0.544 0.000 0.713 254 K HN 0.628 nan 8.250 nan 0.000 0.439 255 E N -0.554 119.465 120.200 -0.301 0.000 2.033 255 E HA -0.253 4.096 4.350 -0.000 0.000 0.199 255 E C 1.748 178.127 176.600 -0.368 0.000 1.011 255 E CA 1.841 58.059 56.400 -0.303 0.000 0.815 255 E CB -0.172 29.345 29.700 -0.304 0.000 0.755 255 E HN 0.439 nan 8.360 nan 0.000 0.451 256 Y N -0.357 119.858 120.300 -0.143 0.000 2.420 256 Y HA 0.123 4.673 4.550 -0.000 0.000 0.292 256 Y C 2.198 178.028 175.900 -0.115 0.000 1.119 256 Y CA 0.680 58.721 58.100 -0.098 0.000 1.229 256 Y CB -0.212 38.212 38.460 -0.060 0.000 1.026 256 Y HN 0.186 nan 8.280 nan 0.000 0.554 257 A N 0.414 123.196 122.820 -0.062 0.000 1.877 257 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 257 A C 2.023 179.571 177.584 -0.061 0.000 1.186 257 A CA 1.910 53.904 52.037 -0.071 0.000 0.620 257 A CB -0.543 18.384 19.000 -0.122 0.000 0.822 257 A HN 0.483 nan 8.150 nan 0.000 0.443 258 E N -0.232 119.897 120.200 -0.118 0.000 2.072 258 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 258 E C 2.072 178.645 176.600 -0.045 0.000 0.985 258 E CA 1.227 57.586 56.400 -0.068 0.000 0.801 258 E CB -0.149 29.497 29.700 -0.089 0.000 0.750 258 E HN 0.567 nan 8.360 nan 0.000 0.452 259 K N 0.590 120.948 120.400 -0.070 0.000 2.063 259 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 259 K C 2.209 178.837 176.600 0.046 0.000 1.048 259 K CA 1.170 57.442 56.287 -0.025 0.000 0.928 259 K CB -0.152 32.305 32.500 -0.071 0.000 0.713 259 K HN 0.048 nan 8.250 nan 0.000 0.442 260 A N 1.096 123.937 122.820 0.035 0.000 1.877 260 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 260 A C 2.323 179.930 177.584 0.039 0.000 1.186 260 A CA 1.936 53.993 52.037 0.034 0.000 0.620 260 A CB -0.785 18.217 19.000 0.004 0.000 0.822 260 A HN 0.230 nan 8.150 nan 0.000 0.443 261 V N -2.946 116.978 119.914 0.017 0.000 3.041 261 V HA 0.011 4.131 4.120 -0.000 0.000 0.260 261 V C 1.575 177.690 176.094 0.034 0.000 1.105 261 V CA 2.067 64.374 62.300 0.012 0.000 1.125 261 V CB -0.580 31.235 31.823 -0.012 0.000 0.730 261 V HN 0.478 nan 8.190 nan 0.000 0.479 262 K N -0.773 119.650 120.400 0.040 0.000 2.367 262 K HA 0.153 4.472 4.320 -0.000 0.000 0.194 262 K C 0.753 177.373 176.600 0.035 0.000 1.027 262 K CA -0.231 56.073 56.287 0.029 0.000 1.075 262 K CB -0.018 32.487 32.500 0.009 0.000 0.845 262 K HN 0.555 nan 8.250 nan 0.000 0.529 263 H N 2.921 121.990 119.070 -0.002 0.000 2.886 263 H HA 0.020 4.575 4.556 -0.000 0.000 0.329 263 H C -1.680 173.653 175.328 0.008 0.000 1.044 263 H CA -1.145 54.906 56.048 0.005 0.000 1.456 263 H CB 1.356 31.125 29.762 0.011 0.000 1.464 263 H HN -0.037 nan 8.280 nan 0.000 0.573 264 P HA -0.090 nan 4.420 nan 0.000 0.222 264 P C 1.013 178.332 177.300 0.033 0.000 1.147 264 P CA 1.092 64.120 63.100 -0.119 0.000 0.790 264 P CB 0.068 31.657 31.700 -0.186 0.000 0.780 265 A N -0.375 122.585 122.820 0.232 0.000 2.066 265 A HA 0.357 4.677 4.320 -0.000 0.000 0.218 265 A C 1.297 178.962 177.584 0.135 0.000 1.157 265 A CA 1.226 53.395 52.037 0.220 0.000 0.670 265 A CB -1.184 17.994 19.000 0.297 0.000 0.804 265 A HN 0.431 nan 8.150 nan 0.000 0.453 266 G N -2.251 106.635 108.800 0.143 0.000 2.660 266 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.247 266 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.247 266 G C -0.606 174.326 174.900 0.054 0.000 1.328 266 G CA -0.289 44.856 45.100 0.075 0.000 0.884 266 G HN 0.721 nan 8.290 nan 0.000 0.531 267 L N -0.757 120.485 121.223 0.031 0.000 2.257 267 L HA 0.638 4.978 4.340 -0.000 0.000 0.257 267 L C 0.614 177.499 176.870 0.025 0.000 1.033 267 L CA -1.274 53.579 54.840 0.020 0.000 0.835 267 L CB 1.912 43.974 42.059 0.004 0.000 1.398 267 L HN 0.572 nan 8.230 nan 0.000 0.429 268 I N 2.484 123.080 120.570 0.044 0.000 2.471 268 I HA -0.021 4.149 4.170 -0.000 0.000 0.294 268 I C -0.024 176.115 176.117 0.037 0.000 1.123 268 I CA 0.255 61.591 61.300 0.060 0.000 1.336 268 I CB -0.051 38.023 38.000 0.123 0.000 1.430 268 I HN 0.619 nan 8.210 nan 0.000 0.533 269 N N 3.898 122.612 118.700 0.024 0.000 2.291 269 N HA 0.078 4.818 4.740 -0.000 0.000 0.244 269 N C -0.441 175.076 175.510 0.012 0.000 1.216 269 N CA -0.391 52.669 53.050 0.016 0.000 0.879 269 N CB 0.651 39.147 38.487 0.016 0.000 1.167 269 N HN 0.490 nan 8.380 nan 0.000 0.515 270 S N -1.026 114.685 115.700 0.017 0.000 2.552 270 S HA 0.271 4.741 4.470 -0.000 0.000 0.272 270 S C 0.508 175.123 174.600 0.025 0.000 1.150 270 S CA -0.856 57.352 58.200 0.014 0.000 0.849 270 S CB 1.546 64.751 63.200 0.008 0.000 1.113 270 S HN 0.185 nan 8.310 nan 0.000 0.458 271 K N -0.049 120.364 120.400 0.022 0.000 2.209 271 K HA -0.032 4.287 4.320 -0.000 0.000 0.204 271 K C 1.741 178.375 176.600 0.055 0.000 1.048 271 K CA 1.702 58.009 56.287 0.034 0.000 0.940 271 K CB -0.935 31.577 32.500 0.020 0.000 0.729 271 K HN 0.783 nan 8.250 nan 0.000 0.451 272 E N 2.088 122.310 120.200 0.036 0.000 2.338 272 E HA -0.004 4.346 4.350 -0.000 0.000 0.197 272 E C 1.842 178.469 176.600 0.044 0.000 1.007 272 E CA 1.048 57.467 56.400 0.032 0.000 0.849 272 E CB -0.627 29.079 29.700 0.011 0.000 0.774 272 E HN 0.475 nan 8.360 nan 0.000 0.506 273 L N -0.391 120.861 121.223 0.048 0.000 2.607 273 L HA 0.415 4.755 4.340 -0.000 0.000 0.228 273 L C 1.549 178.518 176.870 0.165 0.000 1.123 273 L CA -0.073 54.797 54.840 0.050 0.000 0.890 273 L CB 0.229 42.286 42.059 -0.004 0.000 1.103 273 L HN 0.336 nan 8.230 nan 0.000 0.468 274 A N 1.062 123.974 122.820 0.154 0.000 2.498 274 A HA 0.465 4.785 4.320 -0.000 0.000 0.239 274 A C 0.582 178.204 177.584 0.064 0.000 1.068 274 A CA 0.131 52.273 52.037 0.175 0.000 0.766 274 A CB 0.166 19.305 19.000 0.231 0.000 1.003 274 A HN 0.256 nan 8.150 nan 0.000 0.497 275 A N 2.539 125.339 122.820 -0.033 0.000 2.310 275 A HA 0.566 4.886 4.320 -0.000 0.000 0.300 275 A C 0.148 177.359 177.584 -0.621 0.000 1.269 275 A CA -0.223 51.467 52.037 -0.578 0.000 0.909 275 A CB -0.144 18.441 19.000 -0.693 0.000 1.144 275 A HN 1.104 nan 8.150 nan 0.000 0.540 279 K N 0.379 120.678 120.400 -0.168 0.000 2.206 279 K HA 0.775 5.095 4.320 -0.000 0.000 0.264 279 K C -0.105 176.421 176.600 -0.124 0.000 0.967 279 K CA -0.017 56.196 56.287 -0.122 0.000 0.844 279 K CB 0.924 33.367 32.500 -0.095 0.000 1.099 279 K HN 1.734 nan 8.250 nan 0.000 0.441 280 G N -0.738 108.004 108.800 -0.096 0.000 2.473 280 G HA2 0.515 4.475 3.960 -0.000 0.000 0.298 280 G HA3 0.515 4.475 3.960 -0.000 0.000 0.298 280 G C -0.127 174.746 174.900 -0.044 0.000 1.575 280 G CA 0.260 45.312 45.100 -0.080 0.000 0.846 280 G HN 1.432 nan 8.290 nan 0.000 0.585 281 A N -0.648 122.155 122.820 -0.029 0.000 2.783 281 A HA 0.319 4.639 4.320 -0.000 0.000 0.292 281 A C 2.500 180.072 177.584 -0.020 0.000 1.495 281 A CA 2.227 54.252 52.037 -0.019 0.000 0.787 281 A CB -1.395 17.622 19.000 0.028 0.000 1.017 281 A HN 3.163 nan 8.150 nan 0.000 0.516 282 G N -3.122 105.661 108.800 -0.030 0.000 2.189 282 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.267 282 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.267 282 G C 0.171 175.059 174.900 -0.020 0.000 0.975 282 G CA 0.893 45.978 45.100 -0.025 0.000 0.644 282 G HN 1.503 nan 8.290 nan 0.000 0.537 283 L N -0.877 120.333 121.223 -0.022 0.000 2.332 283 L HA 0.858 5.198 4.340 -0.000 0.000 0.269 283 L C 0.301 177.144 176.870 -0.045 0.000 1.016 283 L CA -1.124 53.702 54.840 -0.024 0.000 0.809 283 L CB 1.670 43.722 42.059 -0.012 0.000 1.280 283 L HN 0.222 nan 8.230 nan 0.000 0.447 287 N N 5.007 123.607 118.700 -0.167 0.000 2.414 287 N HA 0.003 4.743 4.740 -0.000 0.000 0.268 287 N C -1.444 173.907 175.510 -0.266 0.000 1.286 287 N CA -0.699 52.218 53.050 -0.222 0.000 0.896 287 N CB 0.882 39.261 38.487 -0.179 0.000 1.093 287 N HN 0.197 nan 8.380 nan 0.000 0.480 288 P HA -0.116 nan 4.420 nan 0.000 0.221 288 P C 1.555 178.665 177.300 -0.317 0.000 1.150 288 P CA 0.359 63.228 63.100 -0.385 0.000 0.800 288 P CB 0.402 31.769 31.700 -0.556 0.000 0.787 289 L N 0.399 121.419 121.223 -0.339 0.000 2.141 289 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 289 L C 2.396 179.190 176.870 -0.127 0.000 1.094 289 L CA 1.803 56.551 54.840 -0.153 0.000 0.763 289 L CB -1.100 40.881 42.059 -0.130 0.000 0.908 289 L HN -0.187 nan 8.230 nan 0.000 0.437 290 K N -0.524 119.781 120.400 -0.158 0.000 2.057 290 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 290 K C 1.865 178.372 176.600 -0.154 0.000 1.049 290 K CA 1.891 58.096 56.287 -0.136 0.000 0.931 290 K CB -0.267 32.157 32.500 -0.126 0.000 0.714 290 K HN 0.304 nan 8.250 nan 0.000 0.440 291 V N 1.684 121.470 119.914 -0.213 0.000 2.358 291 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 291 V C 2.500 178.318 176.094 -0.459 0.000 1.047 291 V CA 1.579 63.683 62.300 -0.328 0.000 1.035 291 V CB -0.347 31.246 31.823 -0.383 0.000 0.658 291 V HN 0.226 nan 8.190 nan 0.000 0.452 292 I N 0.779 121.150 120.570 -0.332 0.000 2.286 292 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 292 I C 2.439 178.555 176.117 -0.001 0.000 1.115 292 I CA 1.893 63.106 61.300 -0.145 0.000 1.392 292 I CB -0.445 37.582 38.000 0.044 0.000 1.065 292 I HN 0.407 nan 8.210 nan 0.000 0.418 293 N N 0.865 119.551 118.700 -0.023 0.000 2.092 293 N HA -0.166 4.574 4.740 -0.000 0.000 0.189 293 N C 1.760 177.286 175.510 0.027 0.000 1.040 293 N CA 1.680 54.748 53.050 0.030 0.000 0.845 293 N CB 0.030 38.525 38.487 0.014 0.000 1.017 293 N HN 0.303 nan 8.380 nan 0.000 0.426 294 E N -0.295 119.890 120.200 -0.024 0.000 2.042 294 E HA -0.087 4.263 4.350 -0.000 0.000 0.189 294 E C 1.693 178.298 176.600 0.008 0.000 0.974 294 E CA 0.610 57.005 56.400 -0.008 0.000 0.806 294 E CB -0.097 29.584 29.700 -0.032 0.000 0.769 294 E HN 0.488 nan 8.360 nan 0.000 0.451 295 E N 0.005 120.178 120.200 -0.045 0.000 2.076 295 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 295 E C 1.444 178.164 176.600 0.201 0.000 0.979 295 E CA 0.787 57.196 56.400 0.015 0.000 0.807 295 E CB 0.171 29.818 29.700 -0.087 0.000 0.761 295 E HN 0.225 nan 8.360 nan 0.000 0.454 296 Y N 0.164 120.495 120.300 0.052 0.000 2.510 296 Y HA 0.159 4.708 4.550 -0.000 0.000 0.273 296 Y C 0.986 176.939 175.900 0.088 0.000 1.119 296 Y CA 0.243 58.388 58.100 0.075 0.000 1.286 296 Y CB -0.496 38.017 38.460 0.088 0.000 1.061 296 Y HN 0.044 nan 8.280 nan 0.000 0.542 297 N N 1.196 120.028 118.700 0.220 0.000 2.716 297 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 297 N C -0.293 175.330 175.510 0.188 0.000 1.033 297 N CA 0.918 54.067 53.050 0.165 0.000 0.727 297 N CB -1.035 37.529 38.487 0.129 0.000 0.950 297 N HN 0.299 nan 8.380 nan 0.000 0.541 298 D N -1.324 119.219 120.400 0.238 0.000 2.398 298 D HA 0.164 4.803 4.640 -0.000 0.000 0.210 298 D C 0.109 176.556 176.300 0.245 0.000 1.094 298 D CA 0.517 54.684 54.000 0.279 0.000 0.839 298 D CB 0.598 41.637 40.800 0.398 0.000 0.963 298 D HN 0.332 nan 8.370 nan 0.000 0.506 299 T N -0.159 114.515 114.554 0.199 0.000 2.909 299 T HA 0.558 4.907 4.350 -0.000 0.000 0.299 299 T C -0.891 173.926 174.700 0.195 0.000 1.073 299 T CA -0.634 61.580 62.100 0.189 0.000 0.999 299 T CB 1.620 70.595 68.868 0.178 0.000 1.098 299 T HN -0.247 nan 8.240 nan 0.000 0.477 303 A N 0.698 123.410 122.820 -0.180 0.000 1.933 303 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 303 A C 2.431 179.988 177.584 -0.045 0.000 1.175 303 A CA 2.883 54.702 52.037 -0.364 0.000 0.628 303 A CB -0.762 17.655 19.000 -0.973 0.000 0.814 303 A HN 0.783 nan 8.150 nan 0.000 0.444 304 T N -0.073 114.501 114.554 0.034 0.000 2.643 304 T HA -0.106 4.244 4.350 -0.000 0.000 0.264 304 T C 1.860 176.770 174.700 0.350 0.000 1.045 304 T CA 1.421 63.625 62.100 0.174 0.000 1.155 304 T CB -0.350 68.628 68.868 0.185 0.000 0.863 304 T HN 0.436 nan 8.240 nan 0.000 0.420 305 I N 0.244 121.063 120.570 0.414 0.000 2.361 305 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 305 I C 2.239 178.503 176.117 0.246 0.000 1.133 305 I CA 1.320 62.915 61.300 0.492 0.000 1.413 305 I CB -0.178 38.123 38.000 0.501 0.000 1.073 305 I HN 0.330 nan 8.210 nan 0.000 0.424 306 Y N 0.818 121.119 120.300 0.001 0.000 2.128 306 Y HA -0.359 4.191 4.550 -0.000 0.000 0.284 306 Y C 2.799 178.669 175.900 -0.050 0.000 1.154 306 Y CA 2.062 60.102 58.100 -0.100 0.000 1.149 306 Y CB -0.771 37.642 38.460 -0.078 0.000 0.976 306 Y HN 0.229 nan 8.280 nan 0.000 0.505 307 S N -0.602 115.035 115.700 -0.105 0.000 2.365 307 S HA -0.280 4.189 4.470 -0.000 0.000 0.225 307 S C 1.834 176.113 174.600 -0.536 0.000 1.039 307 S CA 1.978 59.974 58.200 -0.340 0.000 1.033 307 S CB -0.789 62.231 63.200 -0.299 0.000 0.887 307 S HN 0.647 nan 8.310 nan 0.000 0.447 308 Y N 1.304 121.459 120.300 -0.241 0.000 2.153 308 Y HA 0.137 4.687 4.550 -0.000 0.000 0.289 308 Y C 2.336 178.044 175.900 -0.320 0.000 1.127 308 Y CA 1.094 58.969 58.100 -0.374 0.000 1.131 308 Y CB -0.526 37.888 38.460 -0.077 0.000 0.995 308 Y HN 0.182 nan 8.280 nan 0.000 0.505 309 L N -0.690 120.533 121.223 0.001 0.000 2.017 309 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 309 L C 2.653 179.445 176.870 -0.131 0.000 1.073 309 L CA 1.284 56.113 54.840 -0.018 0.000 0.745 309 L CB -0.861 41.126 42.059 -0.120 0.000 0.894 309 L HN 0.256 nan 8.230 nan 0.000 0.432 310 A N 0.178 122.766 122.820 -0.386 0.000 1.873 310 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 310 A C 2.413 179.868 177.584 -0.214 0.000 1.186 310 A CA 1.526 53.343 52.037 -0.367 0.000 0.616 310 A CB -1.278 17.198 19.000 -0.873 0.000 0.823 310 A HN 0.424 nan 8.150 nan 0.000 0.442 311 G N -1.369 107.243 108.800 -0.313 0.000 2.440 311 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 311 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 311 G C 1.244 176.126 174.900 -0.029 0.000 1.154 311 G CA 1.221 46.185 45.100 -0.227 0.000 0.767 311 G HN 0.532 nan 8.290 nan 0.000 0.552 312 Y N 0.064 120.378 120.300 0.024 0.000 2.529 312 Y HA 0.163 4.712 4.550 -0.000 0.000 0.290 312 Y C 1.414 177.383 175.900 0.115 0.000 1.177 312 Y CA -0.693 57.442 58.100 0.057 0.000 1.305 312 Y CB -0.711 37.832 38.460 0.138 0.000 1.047 312 Y HN 0.287 nan 8.280 nan 0.000 0.522 313 N N 1.508 120.344 118.700 0.227 0.000 2.725 313 N HA -0.233 4.507 4.740 -0.000 0.000 0.251 313 N C -0.895 174.790 175.510 0.292 0.000 1.031 313 N CA 0.689 53.862 53.050 0.204 0.000 0.720 313 N CB -1.096 37.490 38.487 0.166 0.000 0.930 313 N HN 0.268 nan 8.380 nan 0.000 0.543 314 D N -0.210 120.381 120.400 0.320 0.000 2.371 314 D HA 0.338 4.978 4.640 -0.000 0.000 0.256 314 D C 1.227 177.577 176.300 0.084 0.000 1.193 314 D CA 0.632 54.829 54.000 0.328 0.000 0.881 314 D CB 0.925 41.907 40.800 0.305 0.000 1.143 314 D HN 0.415 nan 8.370 nan 0.000 0.473 315 A N 5.060 127.898 122.820 0.030 0.000 2.070 315 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 315 A C 2.008 179.417 177.584 -0.292 0.000 1.159 315 A CA 0.959 52.951 52.037 -0.075 0.000 0.656 315 A CB -0.101 18.898 19.000 -0.001 0.000 0.800 315 A HN 0.643 nan 8.150 nan 0.000 0.453 316 R N -0.528 119.644 120.500 -0.548 0.000 2.235 316 R HA 0.048 4.388 4.340 -0.000 0.000 0.213 316 R C 2.320 178.238 176.300 -0.636 0.000 1.059 316 R CA 0.725 56.349 56.100 -0.794 0.000 0.997 316 R CB -0.359 29.264 30.300 -1.129 0.000 0.884 316 R HN 0.515 nan 8.270 nan 0.000 0.462 317 A N 1.450 124.098 122.820 -0.287 0.000 1.892 317 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 317 A C 2.321 179.989 177.584 0.140 0.000 1.188 317 A CA 1.921 53.879 52.037 -0.132 0.000 0.631 317 A CB -0.633 18.235 19.000 -0.220 0.000 0.822 317 A HN 0.386 nan 8.150 nan 0.000 0.447 318 A N -1.015 121.932 122.820 0.212 0.000 2.119 318 A HA 0.203 4.522 4.320 -0.000 0.000 0.217 318 A C 2.064 179.715 177.584 0.110 0.000 1.153 318 A CA 1.404 53.600 52.037 0.265 0.000 0.692 318 A CB -0.461 18.643 19.000 0.174 0.000 0.799 318 A HN 0.358 nan 8.150 nan 0.000 0.458 319 V N -1.581 118.303 119.914 -0.049 0.000 2.446 319 V HA -0.145 3.975 4.120 -0.000 0.000 0.244 319 V C 2.239 178.362 176.094 0.048 0.000 1.039 319 V CA 1.310 63.571 62.300 -0.064 0.000 1.045 319 V CB -0.953 30.733 31.823 -0.229 0.000 0.681 319 V HN 0.609 nan 8.190 nan 0.000 0.459 320 Y N -0.740 119.477 120.300 -0.137 0.000 2.263 320 Y HA 0.185 4.734 4.550 -0.000 0.000 0.292 320 Y C 0.917 176.490 175.900 -0.545 0.000 1.130 320 Y CA -0.198 57.675 58.100 -0.380 0.000 1.179 320 Y CB -0.375 37.586 38.460 -0.832 0.000 0.998 320 Y HN 0.187 nan 8.280 nan 0.000 0.532 321 F N -2.418 117.657 119.950 0.209 0.000 2.588 321 F HA 0.486 5.012 4.527 -0.000 0.000 0.314 321 F C -0.420 175.558 175.800 0.297 0.000 1.069 321 F CA -1.835 56.316 58.000 0.251 0.000 0.931 321 F CB 1.259 40.414 39.000 0.259 0.000 1.260 321 F HN -0.603 nan 8.300 nan 0.000 0.465 322 V N 2.908 123.069 119.914 0.411 0.000 2.397 322 V HA 0.041 4.160 4.120 -0.000 0.000 0.262 322 V C 1.118 177.320 176.094 0.179 0.000 1.047 322 V CA -0.026 62.416 62.300 0.238 0.000 1.003 322 V CB 0.674 32.589 31.823 0.154 0.000 1.037 322 V HN 0.812 nan 8.190 nan 0.000 0.480 323 K N 4.667 125.089 120.400 0.036 0.000 2.031 323 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 323 K C 1.326 177.730 176.600 -0.326 0.000 1.049 323 K CA 1.292 57.316 56.287 -0.437 0.000 0.939 323 K CB 0.052 32.254 32.500 -0.497 0.000 0.717 323 K HN 0.825 nan 8.250 nan 0.000 0.438 324 N N 0.226 118.837 118.700 -0.149 0.000 1.188 324 N HA -0.315 4.424 4.740 -0.000 0.000 0.128 324 N C 0.685 176.110 175.510 -0.141 0.000 0.759 324 N CA 1.798 54.785 53.050 -0.104 0.000 0.905 324 N CB -1.546 36.904 38.487 -0.063 0.000 1.156 324 N HN 0.249 nan 8.380 nan 0.000 0.553 325 N N 2.349 120.975 118.700 -0.124 0.000 2.331 325 N HA 0.098 4.838 4.740 -0.000 0.000 0.180 325 N C 0.948 176.362 175.510 -0.159 0.000 1.019 325 N CA 1.643 54.624 53.050 -0.115 0.000 0.881 325 N CB -0.019 38.417 38.487 -0.084 0.000 0.972 325 N HN 0.711 nan 8.380 nan 0.000 0.435 326 G N -1.033 107.621 108.800 -0.244 0.000 2.325 326 G HA2 0.312 4.272 3.960 -0.000 0.000 0.297 326 G HA3 0.312 4.272 3.960 -0.000 0.000 0.297 326 G C -1.658 173.047 174.900 -0.325 0.000 1.448 326 G CA -0.910 44.011 45.100 -0.299 0.000 0.838 326 G HN -0.064 nan 8.290 nan 0.000 0.579 327 F N 0.752 120.723 119.950 0.035 0.000 2.399 327 F HA 0.619 5.146 4.527 -0.000 0.000 0.342 327 F C 0.984 176.706 175.800 -0.129 0.000 1.106 327 F CA -0.026 57.986 58.000 0.020 0.000 1.196 327 F CB 1.667 40.770 39.000 0.173 0.000 1.163 327 F HN 0.070 nan 8.300 nan 0.000 0.547 328 K N 2.580 122.953 120.400 -0.044 0.000 2.613 328 K HA 0.714 5.034 4.320 -0.000 0.000 0.248 328 K C -0.970 175.597 176.600 -0.055 0.000 0.959 328 K CA -0.640 55.434 56.287 -0.355 0.000 0.855 328 K CB 2.046 33.954 32.500 -0.986 0.000 1.143 328 K HN 0.681 nan 8.250 nan 0.000 0.437 329 A N 2.238 125.072 122.820 0.024 0.000 2.299 329 A HA 0.772 5.092 4.320 -0.000 0.000 0.332 329 A C -0.574 177.163 177.584 0.255 0.000 1.131 329 A CA -0.651 51.452 52.037 0.111 0.000 0.844 329 A CB 1.137 20.080 19.000 -0.095 0.000 1.251 329 A HN 0.375 nan 8.150 nan 0.000 0.486 330 V N 1.058 120.952 119.914 -0.033 0.000 2.555 330 V HA 0.472 4.592 4.120 -0.000 0.000 0.302 330 V C 0.377 176.277 176.094 -0.324 0.000 1.038 330 V CA -0.693 61.426 62.300 -0.302 0.000 0.887 330 V CB 1.505 33.043 31.823 -0.474 0.000 0.991 330 V HN 0.967 nan 8.190 nan 0.000 0.434 331 R N 2.147 122.439 120.500 -0.346 0.000 2.441 331 R HA 0.444 4.784 4.340 -0.000 0.000 0.284 331 R C -0.321 175.873 176.300 -0.178 0.000 1.070 331 R CA -0.282 55.637 56.100 -0.301 0.000 1.047 331 R CB 0.915 31.087 30.300 -0.215 0.000 1.016 331 R HN 0.832 nan 8.270 nan 0.000 0.477 332 C N 2.955 122.182 119.300 -0.123 0.000 2.466 332 C HA 0.572 5.031 4.460 -0.000 0.000 0.379 332 C C 0.837 175.783 174.990 -0.073 0.000 1.251 332 C CA 1.043 60.023 59.018 -0.064 0.000 2.263 332 C CB -0.082 27.648 27.740 -0.017 0.000 2.511 332 C HN 1.046 nan 8.230 nan 0.000 0.573 333 G N 5.209 113.972 108.800 -0.062 0.000 2.368 333 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.290 333 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.290 333 G C -0.514 174.343 174.900 -0.071 0.000 1.098 333 G CA 0.521 45.556 45.100 -0.107 0.000 1.073 333 G HN 1.475 nan 8.290 nan 0.000 0.511 334 I N -2.796 117.752 120.570 -0.037 0.000 3.145 334 I HA 0.940 5.110 4.170 -0.000 0.000 0.313 334 I C 0.492 176.605 176.117 -0.006 0.000 1.122 334 I CA -1.316 59.976 61.300 -0.014 0.000 0.987 334 I CB 1.887 39.889 38.000 0.005 0.000 1.236 334 I HN 0.591 nan 8.210 nan 0.000 0.453 335 A N 2.354 125.175 122.820 0.001 0.000 2.366 335 A HA 0.237 4.557 4.320 -0.000 0.000 0.249 335 A C 0.228 177.806 177.584 -0.010 0.000 1.084 335 A CA -0.344 51.685 52.037 -0.013 0.000 0.794 335 A CB 0.223 19.214 19.000 -0.015 0.000 1.034 335 A HN 0.844 nan 8.150 nan 0.000 0.491 336 K N 0.191 120.567 120.400 -0.040 0.000 2.511 336 K HA 0.041 4.361 4.320 -0.000 0.000 0.280 336 K C 0.640 177.214 176.600 -0.043 0.000 1.008 336 K CA 0.952 57.206 56.287 -0.055 0.000 1.050 336 K CB 0.162 32.614 32.500 -0.080 0.000 0.889 336 K HN 0.777 nan 8.250 nan 0.000 0.484 337 S N 2.387 118.060 115.700 -0.045 0.000 2.780 337 S HA 0.226 4.696 4.470 -0.000 0.000 0.248 337 S C 1.014 175.534 174.600 -0.133 0.000 1.036 337 S CA -0.043 58.104 58.200 -0.089 0.000 1.061 337 S CB 0.426 63.576 63.200 -0.082 0.000 1.037 337 S HN 1.085 nan 8.310 nan 0.000 0.584 338 G N 3.156 111.897 108.800 -0.099 0.000 2.596 338 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.304 338 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.304 338 G C 0.079 174.920 174.900 -0.098 0.000 1.189 338 G CA 0.772 45.815 45.100 -0.094 0.000 0.986 338 G HN 0.455 nan 8.290 nan 0.000 0.548 339 D N 1.830 122.167 120.400 -0.104 0.000 2.328 339 D HA 0.420 5.060 4.640 -0.000 0.000 0.221 339 D C 2.328 178.529 176.300 -0.164 0.000 1.072 339 D CA 1.096 55.041 54.000 -0.092 0.000 0.850 339 D CB -0.178 40.588 40.800 -0.056 0.000 0.922 339 D HN 0.687 nan 8.370 nan 0.000 0.516 340 A N 0.240 122.871 122.820 -0.314 0.000 1.917 340 A HA -0.226 4.093 4.320 -0.000 0.000 0.219 340 A C 1.095 178.233 177.584 -0.743 0.000 1.182 340 A CA 1.280 52.968 52.037 -0.582 0.000 0.633 340 A CB -0.634 17.822 19.000 -0.907 0.000 0.819 340 A HN 0.265 nan 8.150 nan 0.000 0.448 341 Y N -0.288 119.837 120.300 -0.292 0.000 2.658 341 Y HA 0.179 4.729 4.550 -0.000 0.000 0.276 341 Y C 1.543 177.412 175.900 -0.052 0.000 1.167 341 Y CA -0.616 57.205 58.100 -0.465 0.000 1.230 341 Y CB -0.470 37.661 38.460 -0.547 0.000 1.144 341 Y HN 0.254 nan 8.280 nan 0.000 0.529 342 N N 0.570 119.327 118.700 0.095 0.000 2.120 342 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 342 N C 2.143 177.774 175.510 0.202 0.000 1.024 342 N CA 1.568 54.697 53.050 0.132 0.000 0.852 342 N CB -0.505 38.026 38.487 0.072 0.000 1.003 342 N HN 0.451 nan 8.380 nan 0.000 0.424 343 G N -1.443 107.518 108.800 0.267 0.000 2.920 343 G HA2 0.055 4.014 3.960 -0.000 0.000 0.208 343 G HA3 0.055 4.014 3.960 -0.000 0.000 0.208 343 G C 0.081 175.174 174.900 0.322 0.000 1.159 343 G CA -0.278 44.973 45.100 0.252 0.000 0.784 343 G HN 0.017 nan 8.290 nan 0.000 0.535 344 F N 0.994 121.019 119.950 0.125 0.000 2.399 344 F HA 0.330 4.857 4.527 -0.000 0.000 0.313 344 F C 1.298 177.172 175.800 0.125 0.000 1.202 344 F CA -0.793 57.285 58.000 0.130 0.000 1.192 344 F CB 0.250 39.353 39.000 0.173 0.000 1.256 344 F HN -0.259 nan 8.300 nan 0.000 0.558 345 T N 2.822 117.525 114.554 0.248 0.000 2.888 345 T HA 0.268 4.617 4.350 -0.000 0.000 0.301 345 T C 0.251 175.128 174.700 0.295 0.000 1.001 345 T CA -0.182 62.061 62.100 0.239 0.000 1.147 345 T CB 0.054 69.074 68.868 0.254 0.000 0.931 345 T HN 0.323 nan 8.240 nan 0.000 0.541 346 R N 3.382 124.070 120.500 0.314 0.000 2.720 346 R HA 0.442 4.782 4.340 -0.000 0.000 0.272 346 R C -2.408 174.154 176.300 0.436 0.000 0.991 346 R CA -2.273 54.019 56.100 0.320 0.000 1.010 346 R CB 0.761 31.183 30.300 0.203 0.000 1.141 346 R HN 0.401 nan 8.270 nan 0.000 0.494 347 P HA -0.031 nan 4.420 nan 0.000 0.271 347 P C -0.984 176.353 177.300 0.063 0.000 1.218 347 P CA -0.202 62.990 63.100 0.152 0.000 0.780 347 P CB 0.536 32.268 31.700 0.054 0.000 0.901 348 N N 2.033 120.734 118.700 0.002 0.000 2.645 348 N HA 0.301 5.040 4.740 -0.000 0.000 0.233 348 N C -1.504 173.976 175.510 -0.050 0.000 1.058 348 N CA -0.302 52.748 53.050 0.001 0.000 0.942 348 N CB -0.419 38.114 38.487 0.078 0.000 1.210 348 N HN 0.148 nan 8.380 nan 0.000 0.512 349 V N 3.852 123.669 119.914 -0.162 0.000 2.932 349 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 349 V C -1.368 174.533 176.094 -0.323 0.000 1.147 349 V CA -0.635 61.577 62.300 -0.148 0.000 0.951 349 V CB 1.674 33.434 31.823 -0.106 0.000 1.031 349 V HN 0.745 nan 8.190 nan 0.000 0.426 350 H N 2.338 121.390 119.070 -0.031 0.000 2.616 350 H HA 0.441 4.997 4.556 -0.000 0.000 0.353 350 H C 0.809 176.100 175.328 -0.061 0.000 1.170 350 H CA 0.123 56.150 56.048 -0.036 0.000 1.212 350 H CB 1.790 31.537 29.762 -0.025 0.000 1.653 350 H HN 0.780 nan 8.280 nan 0.000 0.537 351 E N 0.556 120.796 120.200 0.066 0.000 2.108 351 E HA -0.257 4.093 4.350 -0.000 0.000 0.203 351 E C 0.101 176.681 176.600 -0.034 0.000 1.022 351 E CA 1.816 58.210 56.400 -0.010 0.000 0.823 351 E CB 0.122 29.820 29.700 -0.003 0.000 0.744 351 E HN 0.587 nan 8.360 nan 0.000 0.456 352 D N 0.820 121.211 120.400 -0.015 0.000 2.427 352 D HA 0.074 4.714 4.640 -0.000 0.000 0.224 352 D C -0.906 175.358 176.300 -0.060 0.000 1.157 352 D CA -0.007 53.962 54.000 -0.051 0.000 0.828 352 D CB 0.026 40.795 40.800 -0.050 0.000 0.974 352 D HN 0.082 nan 8.370 nan 0.000 0.498 353 D N 1.936 122.313 120.400 -0.038 0.000 2.371 353 D HA 0.130 4.769 4.640 -0.000 0.000 0.256 353 D C -2.149 174.078 176.300 -0.122 0.000 1.193 353 D CA -1.263 52.714 54.000 -0.039 0.000 0.881 353 D CB 0.771 41.577 40.800 0.009 0.000 1.143 353 D HN -0.012 nan 8.370 nan 0.000 0.473 354 P HA 0.067 nan 4.420 nan 0.000 0.267 354 P C -0.448 176.597 177.300 -0.425 0.000 1.200 354 P CA -0.264 62.607 63.100 -0.381 0.000 0.772 354 P CB 0.580 31.927 31.700 -0.588 0.000 0.855 355 L N 3.686 124.645 121.223 -0.439 0.000 2.287 355 L HA 0.427 4.767 4.340 -0.000 0.000 0.287 355 L C -1.103 175.551 176.870 -0.361 0.000 1.022 355 L CA -0.708 53.967 54.840 -0.274 0.000 0.814 355 L CB 0.320 42.269 42.059 -0.183 0.000 1.217 355 L HN 0.280 nan 8.230 nan 0.000 0.420 356 Y N 4.054 124.331 120.300 -0.037 0.000 2.326 356 Y HA 0.281 4.831 4.550 -0.000 0.000 0.337 356 Y C -0.100 175.914 175.900 0.189 0.000 1.023 356 Y CA -0.307 57.786 58.100 -0.012 0.000 1.143 356 Y CB 0.722 39.185 38.460 0.005 0.000 1.183 356 Y HN 0.528 nan 8.280 nan 0.000 0.485 360 A N 0.700 123.550 122.820 0.050 0.000 1.933 360 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 360 A C 1.915 179.519 177.584 0.034 0.000 1.175 360 A CA 2.399 54.463 52.037 0.045 0.000 0.628 360 A CB -0.851 18.165 19.000 0.026 0.000 0.814 360 A HN 0.768 nan 8.150 nan 0.000 0.444 361 S N -0.145 115.582 115.700 0.046 0.000 2.383 361 S HA -0.257 4.212 4.470 -0.000 0.000 0.229 361 S C 1.833 176.524 174.600 0.151 0.000 1.030 361 S CA 1.497 59.734 58.200 0.062 0.000 1.002 361 S CB -0.494 62.808 63.200 0.171 0.000 0.829 361 S HN 0.710 nan 8.310 nan 0.000 0.467 362 E N 1.154 121.481 120.200 0.212 0.000 2.077 362 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 362 E C 0.592 177.288 176.600 0.160 0.000 0.989 362 E CA 0.783 57.343 56.400 0.266 0.000 0.800 362 E CB -0.196 29.623 29.700 0.198 0.000 0.746 362 E HN 0.435 nan 8.360 nan 0.000 0.452 366 L N 0.764 122.071 121.223 0.140 0.000 2.056 366 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 366 L C 2.192 179.040 176.870 -0.037 0.000 1.078 366 L CA 1.561 56.433 54.840 0.053 0.000 0.749 366 L CB -0.404 41.666 42.059 0.019 0.000 0.901 366 L HN 0.074 nan 8.230 nan 0.000 0.433 367 K N -0.044 120.238 120.400 -0.196 0.000 2.097 367 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 367 K C 2.231 178.669 176.600 -0.272 0.000 1.050 367 K CA 1.163 57.198 56.287 -0.419 0.000 0.938 367 K CB -0.210 31.657 32.500 -1.055 0.000 0.718 367 K HN 0.267 nan 8.250 nan 0.000 0.442 368 A N 1.729 124.494 122.820 -0.092 0.000 1.883 368 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 368 A C 2.087 179.729 177.584 0.098 0.000 1.186 368 A CA 1.851 53.957 52.037 0.115 0.000 0.624 368 A CB -0.462 18.657 19.000 0.198 0.000 0.822 368 A HN 0.425 nan 8.150 nan 0.000 0.444 369 E N -0.680 119.576 120.200 0.093 0.000 2.072 369 E HA -0.064 4.285 4.350 -0.000 0.000 0.191 369 E C 2.040 178.613 176.600 -0.045 0.000 0.985 369 E CA 0.919 57.355 56.400 0.061 0.000 0.801 369 E CB -0.453 29.293 29.700 0.077 0.000 0.750 369 E HN 0.490 nan 8.360 nan 0.000 0.452 370 G N 0.606 109.391 108.800 -0.026 0.000 2.432 370 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 370 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 370 G C 1.595 176.413 174.900 -0.137 0.000 1.135 370 G CA 0.868 45.950 45.100 -0.030 0.000 0.767 370 G HN 0.411 nan 8.290 nan 0.000 0.550 371 A N 0.508 123.315 122.820 -0.021 0.000 1.873 371 A HA 0.111 4.431 4.320 -0.000 0.000 0.215 371 A C 2.327 179.896 177.584 -0.025 0.000 1.186 371 A CA 1.540 53.597 52.037 0.034 0.000 0.616 371 A CB -0.516 18.577 19.000 0.155 0.000 0.823 371 A HN 0.425 nan 8.150 nan 0.000 0.442 372 L N -0.086 121.133 121.223 -0.006 0.000 2.079 372 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 372 L C 2.478 179.280 176.870 -0.114 0.000 1.081 372 L CA 2.128 56.972 54.840 0.006 0.000 0.752 372 L CB -0.508 41.598 42.059 0.078 0.000 0.896 372 L HN 0.336 nan 8.230 nan 0.000 0.433 373 A N -1.257 121.375 122.820 -0.313 0.000 2.209 373 A HA 0.330 4.649 4.320 -0.000 0.000 0.212 373 A C 1.779 179.024 177.584 -0.565 0.000 1.158 373 A CA 0.798 52.500 52.037 -0.559 0.000 0.742 373 A CB -0.834 17.512 19.000 -1.090 0.000 0.790 373 A HN 0.884 nan 8.150 nan 0.000 0.472 374 G N -2.245 106.343 108.800 -0.354 0.000 2.157 374 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.239 374 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.239 374 G C -0.103 174.817 174.900 0.035 0.000 0.982 374 G CA 0.042 45.068 45.100 -0.123 0.000 0.650 374 G HN 0.293 nan 8.290 nan 0.000 0.527 375 F N 1.164 121.128 119.950 0.024 0.000 2.380 375 F HA 0.660 5.187 4.527 -0.000 0.000 0.325 375 F C 0.861 176.676 175.800 0.025 0.000 1.136 375 F CA -1.743 56.266 58.000 0.014 0.000 1.171 375 F CB 0.423 39.421 39.000 -0.002 0.000 1.230 375 F HN 0.046 nan 8.300 nan 0.000 0.554 379 G N -0.141 108.789 108.800 0.216 0.000 2.355 379 G HA2 0.617 4.577 3.960 -0.000 0.000 0.296 379 G HA3 0.617 4.577 3.960 -0.000 0.000 0.296 379 G C -0.258 174.651 174.900 0.014 0.000 1.507 379 G CA 0.403 45.453 45.100 -0.084 0.000 0.823 379 G HN 1.295 nan 8.290 nan 0.000 0.569 380 S N -0.218 115.385 115.700 -0.161 0.000 2.632 380 S HA 0.627 5.097 4.470 -0.000 0.000 0.267 380 S C 1.777 176.347 174.600 -0.050 0.000 1.276 380 S CA 0.684 58.847 58.200 -0.062 0.000 0.998 380 S CB 1.637 64.784 63.200 -0.089 0.000 0.953 380 S HN 2.078 nan 8.310 nan 0.000 0.547 381 A N 2.136 124.951 122.820 -0.008 0.000 1.902 381 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 381 A C 2.192 179.421 177.584 -0.592 0.000 1.181 381 A CA 1.738 53.721 52.037 -0.091 0.000 0.623 381 A CB -1.829 17.205 19.000 0.057 0.000 0.818 381 A HN 1.168 nan 8.150 nan 0.000 0.443 382 G N -0.297 107.962 108.800 -0.901 0.000 2.418 382 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 382 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 382 G C 1.144 175.663 174.900 -0.635 0.000 1.158 382 G CA 1.233 45.434 45.100 -1.498 0.000 0.771 382 G HN 0.470 nan 8.290 nan 0.000 0.545 383 D N 0.383 120.522 120.400 -0.436 0.000 2.117 383 D HA -0.045 4.595 4.640 -0.000 0.000 0.198 383 D C 2.145 178.229 176.300 -0.359 0.000 0.982 383 D CA 0.569 54.339 54.000 -0.383 0.000 0.828 383 D CB -0.338 40.181 40.800 -0.467 0.000 0.967 383 D HN 0.324 nan 8.370 nan 0.000 0.464 384 F N -0.042 119.784 119.950 -0.207 0.000 2.259 384 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 384 F C 2.260 177.907 175.800 -0.255 0.000 1.088 384 F CA 0.265 58.143 58.000 -0.204 0.000 1.358 384 F CB -0.868 38.039 39.000 -0.155 0.000 1.040 384 F HN -0.011 nan 8.300 nan 0.000 0.505 385 Y N 1.460 121.642 120.300 -0.197 0.000 2.114 385 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 385 Y C 2.303 178.145 175.900 -0.096 0.000 1.143 385 Y CA 1.889 59.907 58.100 -0.137 0.000 1.135 385 Y CB -0.724 37.558 38.460 -0.296 0.000 0.980 385 Y HN -0.081 nan 8.280 nan 0.000 0.499 386 N N 0.566 119.189 118.700 -0.129 0.000 2.120 386 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 386 N C 1.973 177.364 175.510 -0.198 0.000 1.024 386 N CA 1.529 54.476 53.050 -0.172 0.000 0.852 386 N CB -0.815 37.624 38.487 -0.081 0.000 1.003 386 N HN 0.546 nan 8.380 nan 0.000 0.424 387 A N 0.616 123.322 122.820 -0.190 0.000 1.933 387 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 387 A C 2.385 179.829 177.584 -0.235 0.000 1.175 387 A CA 1.817 53.754 52.037 -0.167 0.000 0.628 387 A CB -1.107 17.826 19.000 -0.111 0.000 0.814 387 A HN 0.357 nan 8.150 nan 0.000 0.444 388 G N 0.104 108.629 108.800 -0.459 0.000 2.418 388 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 388 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 388 G C 1.514 176.248 174.900 -0.277 0.000 1.158 388 G CA 1.135 45.739 45.100 -0.826 0.000 0.771 388 G HN 0.486 nan 8.290 nan 0.000 0.545 389 I N 0.276 120.773 120.570 -0.122 0.000 2.252 389 I HA -0.038 4.132 4.170 -0.000 0.000 0.245 389 I C 1.988 178.116 176.117 0.018 0.000 1.102 389 I CA 0.455 61.797 61.300 0.069 0.000 1.385 389 I CB -0.170 37.796 38.000 -0.058 0.000 1.064 389 I HN 0.062 nan 8.210 nan 0.000 0.414 393 F N 2.568 122.472 119.950 -0.076 0.000 2.134 393 F HA 0.095 4.621 4.527 -0.000 0.000 0.299 393 F C 2.845 178.602 175.800 -0.071 0.000 1.097 393 F CA 1.797 59.734 58.000 -0.105 0.000 1.264 393 F CB -0.640 38.289 39.000 -0.119 0.000 1.001 393 F HN 0.378 nan 8.300 nan 0.000 0.479 394 S N -0.226 115.553 115.700 0.131 0.000 2.356 394 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 394 S C 1.994 176.605 174.600 0.018 0.000 1.032 394 S CA 1.671 59.905 58.200 0.056 0.000 1.005 394 S CB -0.362 62.861 63.200 0.039 0.000 0.867 394 S HN 0.473 nan 8.310 nan 0.000 0.449 395 E N 0.758 120.963 120.200 0.008 0.000 2.160 395 E HA -0.085 4.264 4.350 -0.000 0.000 0.195 395 E C 1.132 177.712 176.600 -0.033 0.000 0.991 395 E CA 1.033 57.419 56.400 -0.024 0.000 0.810 395 E CB -0.137 29.534 29.700 -0.049 0.000 0.742 395 E HN 0.511 nan 8.360 nan 0.000 0.466 396 N N -0.367 118.298 118.700 -0.058 0.000 2.314 396 N HA 0.028 4.767 4.740 -0.000 0.000 0.200 396 N C 0.617 176.077 175.510 -0.084 0.000 1.135 396 N CA 0.771 53.764 53.050 -0.095 0.000 0.835 396 N CB 1.276 39.619 38.487 -0.240 0.000 0.989 396 N HN 0.237 nan 8.380 nan 0.000 0.478 397 G N 0.909 109.685 108.800 -0.039 0.000 2.153 397 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.252 397 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.252 397 G C 0.019 174.909 174.900 -0.018 0.000 0.994 397 G CA 0.103 45.191 45.100 -0.021 0.000 0.698 397 G HN 0.282 nan 8.290 nan 0.000 0.521 398 L N 0.842 122.054 121.223 -0.018 0.000 2.399 398 L HA 0.515 4.855 4.340 -0.000 0.000 0.266 398 L C 0.691 177.616 176.870 0.092 0.000 1.114 398 L CA -0.818 54.040 54.840 0.031 0.000 0.804 398 L CB 0.689 42.756 42.059 0.014 0.000 1.146 398 L HN 0.365 nan 8.230 nan 0.000 0.451 399 D N -0.257 120.199 120.400 0.093 0.000 2.344 399 D HA -0.005 4.634 4.640 -0.000 0.000 0.244 399 D C 0.484 176.829 176.300 0.074 0.000 1.134 399 D CA -0.496 53.545 54.000 0.068 0.000 0.930 399 D CB 0.588 41.415 40.800 0.046 0.000 1.175 399 D HN 0.396 nan 8.370 nan 0.000 0.437 400 N N 0.026 118.744 118.700 0.029 0.000 2.244 400 N HA -0.197 4.543 4.740 -0.000 0.000 0.183 400 N C 1.488 176.976 175.510 -0.036 0.000 1.016 400 N CA 1.499 54.542 53.050 -0.012 0.000 0.866 400 N CB -0.159 38.317 38.487 -0.018 0.000 0.980 400 N HN 0.490 nan 8.380 nan 0.000 0.430 401 S N -1.047 114.648 115.700 -0.009 0.000 2.370 401 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 401 S C 2.366 176.959 174.600 -0.011 0.000 1.033 401 S CA 1.640 59.834 58.200 -0.009 0.000 1.011 401 S CB -1.235 61.970 63.200 0.008 0.000 0.852 401 S HN 0.452 nan 8.310 nan 0.000 0.457 402 S N 2.331 118.044 115.700 0.023 0.000 2.368 402 S HA 0.270 4.739 4.470 -0.000 0.000 0.225 402 S C 2.232 176.760 174.600 -0.120 0.000 1.030 402 S CA 1.671 59.908 58.200 0.063 0.000 0.999 402 S CB -1.131 62.193 63.200 0.206 0.000 0.844 402 S HN 0.892 nan 8.310 nan 0.000 0.459 403 A N 1.152 123.757 122.820 -0.359 0.000 1.883 403 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 403 A C 2.085 179.428 177.584 -0.402 0.000 1.186 403 A CA 1.815 53.331 52.037 -0.869 0.000 0.624 403 A CB -0.440 18.174 19.000 -0.643 0.000 0.822 403 A HN 0.491 nan 8.150 nan 0.000 0.444 404 E N -0.383 119.697 120.200 -0.200 0.000 2.051 404 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 404 E C 2.157 178.721 176.600 -0.061 0.000 0.991 404 E CA 1.767 58.103 56.400 -0.107 0.000 0.799 404 E CB -0.914 28.746 29.700 -0.067 0.000 0.748 404 E HN 0.595 nan 8.360 nan 0.000 0.449 405 T N 0.790 115.322 114.554 -0.037 0.000 2.788 405 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 405 T C 1.719 176.430 174.700 0.019 0.000 1.044 405 T CA 1.293 63.395 62.100 0.002 0.000 1.139 405 T CB -0.431 68.456 68.868 0.031 0.000 0.867 405 T HN 0.243 nan 8.240 nan 0.000 0.454 406 Y N 2.612 122.834 120.300 -0.131 0.000 2.133 406 Y HA -0.112 4.438 4.550 -0.000 0.000 0.287 406 Y C 1.984 177.816 175.900 -0.114 0.000 1.134 406 Y CA 1.197 59.230 58.100 -0.112 0.000 1.133 406 Y CB -0.427 37.917 38.460 -0.193 0.000 0.987 406 Y HN 0.211 nan 8.280 nan 0.000 0.502 407 L N -0.999 120.250 121.223 0.042 0.000 2.456 407 L HA 0.042 4.381 4.340 -0.000 0.000 0.224 407 L C 1.506 178.380 176.870 0.006 0.000 1.148 407 L CA 1.371 56.221 54.840 0.016 0.000 0.825 407 L CB -1.080 40.977 42.059 -0.002 0.000 0.937 407 L HN -0.178 nan 8.230 nan 0.000 0.450 408 K N -0.967 119.419 120.400 -0.022 0.000 2.393 408 K HA 0.117 4.437 4.320 -0.000 0.000 0.193 408 K C 0.364 176.942 176.600 -0.036 0.000 1.026 408 K CA 0.337 56.618 56.287 -0.009 0.000 1.064 408 K CB -0.838 31.658 32.500 -0.007 0.000 0.833 408 K HN 0.534 nan 8.250 nan 0.000 0.521 409 D N 1.378 121.721 120.400 -0.095 0.000 2.346 409 D HA 0.020 4.660 4.640 -0.000 0.000 0.260 409 D C 0.580 176.819 176.300 -0.102 0.000 1.252 409 D CA 0.184 54.113 54.000 -0.118 0.000 0.895 409 D CB 0.679 41.347 40.800 -0.220 0.000 1.097 409 D HN 0.241 nan 8.370 nan 0.000 0.489 410 S N 0.803 116.471 115.700 -0.052 0.000 2.629 410 S HA 0.021 4.491 4.470 -0.000 0.000 0.236 410 S C 1.310 175.898 174.600 -0.019 0.000 1.010 410 S CA 0.209 58.388 58.200 -0.036 0.000 0.981 410 S CB 0.190 63.376 63.200 -0.023 0.000 0.919 410 S HN 0.471 nan 8.310 nan 0.000 0.514 411 T N -0.591 113.955 114.554 -0.013 0.000 3.056 411 T HA 0.334 4.684 4.350 -0.000 0.000 0.241 411 T C 0.783 175.500 174.700 0.028 0.000 1.006 411 T CA -0.366 61.737 62.100 0.005 0.000 1.115 411 T CB -0.243 68.628 68.868 0.005 0.000 0.939 411 T HN 0.177 nan 8.240 nan 0.000 0.462 412 R N 1.918 122.443 120.500 0.042 0.000 2.537 412 R HA 0.476 4.816 4.340 -0.000 0.000 0.280 412 R C -0.374 176.038 176.300 0.187 0.000 1.058 412 R CA 0.286 56.446 56.100 0.100 0.000 1.057 412 R CB 0.529 30.906 30.300 0.129 0.000 0.973 412 R HN 0.409 nan 8.270 nan 0.000 0.438 413 K N 2.913 123.389 120.400 0.127 0.000 2.400 413 K HA 0.414 4.734 4.320 -0.000 0.000 0.246 413 K C -2.544 173.992 176.600 -0.106 0.000 0.995 413 K CA -2.180 54.163 56.287 0.094 0.000 0.840 413 K CB 1.606 34.125 32.500 0.032 0.000 1.293 413 K HN 0.253 nan 8.250 nan 0.000 0.445 414 P HA -0.067 nan 4.420 nan 0.000 0.265 414 P C -1.134 175.986 177.300 -0.301 0.000 1.187 414 P CA 0.178 62.975 63.100 -0.504 0.000 0.766 414 P CB 0.519 31.808 31.700 -0.685 0.000 0.820 415 A N 3.237 125.876 122.820 -0.302 0.000 2.286 415 A HA 0.325 4.644 4.320 -0.000 0.000 0.286 415 A C 0.293 177.848 177.584 -0.048 0.000 1.097 415 A CA -0.477 51.470 52.037 -0.150 0.000 0.821 415 A CB 0.069 18.967 19.000 -0.171 0.000 1.076 415 A HN 0.492 nan 8.150 nan 0.000 0.490 416 N N -0.134 118.584 118.700 0.030 0.000 2.525 416 N HA 0.195 4.935 4.740 -0.000 0.000 0.271 416 N C -1.061 174.577 175.510 0.214 0.000 1.194 416 N CA 0.327 53.429 53.050 0.087 0.000 0.964 416 N CB 0.568 39.086 38.487 0.051 0.000 1.126 416 N HN 0.616 nan 8.380 nan 0.000 0.452 417 Y N 0.708 121.070 120.300 0.104 0.000 2.341 417 Y HA 0.281 4.831 4.550 -0.000 0.000 0.340 417 Y C -0.461 175.467 175.900 0.046 0.000 0.997 417 Y CA -0.332 57.836 58.100 0.112 0.000 1.149 417 Y CB 0.697 39.206 38.460 0.082 0.000 1.171 417 Y HN 0.289 nan 8.280 nan 0.000 0.494 418 T N 6.368 120.498 114.554 -0.706 0.000 2.779 418 T HA 0.156 4.506 4.350 -0.000 0.000 0.280 418 T C -1.376 172.800 174.700 -0.873 0.000 0.987 418 T CA -0.670 61.073 62.100 -0.596 0.000 0.966 418 T CB 0.735 69.451 68.868 -0.253 0.000 0.933 418 T HN 0.544 nan 8.240 nan 0.000 0.442 419 D N 2.331 122.390 120.400 -0.569 0.000 2.427 419 D HA 0.173 4.813 4.640 -0.000 0.000 0.226 419 D C 1.502 177.811 176.300 0.015 0.000 1.076 419 D CA -0.453 53.444 54.000 -0.171 0.000 0.849 419 D CB 1.325 42.164 40.800 0.066 0.000 1.052 419 D HN 0.580 nan 8.370 nan 0.000 0.515 420 T N 0.238 114.848 114.554 0.093 0.000 2.962 420 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 420 T C 1.577 176.357 174.700 0.132 0.000 1.088 420 T CA 0.772 62.919 62.100 0.079 0.000 1.127 420 T CB 0.073 68.958 68.868 0.029 0.000 0.883 420 T HN 0.157 nan 8.240 nan 0.000 0.493 421 S N 1.520 117.360 115.700 0.233 0.000 2.458 421 S HA 0.175 4.645 4.470 -0.000 0.000 0.223 421 S C 0.756 175.374 174.600 0.031 0.000 1.019 421 S CA 0.069 58.323 58.200 0.089 0.000 0.937 421 S CB -0.153 63.009 63.200 -0.063 0.000 0.788 421 S HN 0.603 nan 8.310 nan 0.000 0.511 422 N N 0.165 118.914 118.700 0.081 0.000 2.701 422 N HA 0.258 4.998 4.740 -0.000 0.000 0.258 422 N C 0.460 176.006 175.510 0.060 0.000 1.262 422 N CA -0.039 53.047 53.050 0.060 0.000 0.780 422 N CB 0.704 39.238 38.487 0.078 0.000 1.380 422 N HN 0.059 nan 8.380 nan 0.000 0.548 423 G N 1.126 109.944 108.800 0.029 0.000 2.479 423 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 423 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 423 G C 0.939 175.854 174.900 0.025 0.000 1.115 423 G CA 0.586 45.693 45.100 0.012 0.000 0.757 423 G HN 0.648 nan 8.290 nan 0.000 0.560 424 E N -0.399 119.823 120.200 0.036 0.000 2.338 424 E HA 0.057 4.407 4.350 -0.000 0.000 0.197 424 E C 1.942 178.581 176.600 0.064 0.000 1.007 424 E CA 0.167 56.592 56.400 0.041 0.000 0.849 424 E CB -0.096 29.624 29.700 0.033 0.000 0.774 424 E HN 0.461 nan 8.360 nan 0.000 0.506 425 L N 0.507 121.785 121.223 0.092 0.000 2.607 425 L HA 0.159 4.499 4.340 -0.000 0.000 0.228 425 L C 0.520 177.517 176.870 0.213 0.000 1.123 425 L CA -0.442 54.487 54.840 0.148 0.000 0.890 425 L CB 0.485 42.657 42.059 0.188 0.000 1.103 425 L HN -0.092 nan 8.230 nan 0.000 0.468 426 S N 0.764 116.529 115.700 0.108 0.000 2.572 426 S HA 0.561 5.031 4.470 -0.000 0.000 0.279 426 S C 0.234 174.925 174.600 0.153 0.000 1.341 426 S CA -0.349 57.891 58.200 0.067 0.000 1.043 426 S CB 1.367 64.543 63.200 -0.039 0.000 0.887 426 S HN 0.321 nan 8.310 nan 0.000 0.516 427 A N 2.811 125.763 122.820 0.219 0.000 2.572 427 A HA 0.594 4.914 4.320 -0.000 0.000 0.295 427 A C -0.566 177.102 177.584 0.140 0.000 1.072 427 A CA -1.018 51.123 52.037 0.174 0.000 0.691 427 A CB 0.898 20.011 19.000 0.189 0.000 1.291 427 A HN 0.825 nan 8.150 nan 0.000 0.404 428 N N 0.524 119.277 118.700 0.088 0.000 2.467 428 N HA 0.465 5.205 4.740 -0.000 0.000 0.262 428 N C 0.343 175.881 175.510 0.046 0.000 1.234 428 N CA 0.028 53.113 53.050 0.058 0.000 0.952 428 N CB 0.839 39.348 38.487 0.038 0.000 1.158 428 N HN 0.913 nan 8.380 nan 0.000 0.463 429 A N 1.908 124.731 122.820 0.006 0.000 2.540 429 A HA 0.077 4.397 4.320 -0.000 0.000 0.239 429 A C -1.179 176.377 177.584 -0.048 0.000 1.061 429 A CA -0.809 51.191 52.037 -0.061 0.000 0.758 429 A CB -0.053 18.879 19.000 -0.113 0.000 0.991 429 A HN 0.622 nan 8.150 nan 0.000 0.502 430 P HA 0.047 nan 4.420 nan 0.000 0.236 430 P C 0.287 177.613 177.300 0.042 0.000 1.177 430 P CA 0.876 63.990 63.100 0.023 0.000 0.773 430 P CB 0.385 32.134 31.700 0.082 0.000 0.878 431 S N -0.976 114.713 115.700 -0.020 0.000 2.570 431 S HA 0.430 4.899 4.470 -0.000 0.000 0.270 431 S C 0.116 174.708 174.600 -0.013 0.000 1.149 431 S CA -0.205 58.016 58.200 0.034 0.000 0.837 431 S CB 1.068 64.377 63.200 0.181 0.000 1.124 431 S HN -0.004 nan 8.310 nan 0.000 0.465 432 S N 1.933 117.644 115.700 0.019 0.000 2.749 432 S HA 0.339 4.808 4.470 -0.000 0.000 0.246 432 S C 0.069 174.704 174.600 0.059 0.000 1.023 432 S CA -0.264 57.946 58.200 0.018 0.000 1.012 432 S CB -0.263 62.938 63.200 0.002 0.000 0.942 432 S HN 0.624 nan 8.310 nan 0.000 0.531 433 I N 4.538 125.168 120.570 0.100 0.000 2.618 433 I HA 0.246 4.416 4.170 -0.000 0.000 0.284 433 I C 0.691 176.932 176.117 0.207 0.000 1.146 433 I CA 0.653 62.018 61.300 0.109 0.000 1.425 433 I CB 0.855 38.912 38.000 0.095 0.000 1.383 433 I HN 0.467 nan 8.210 nan 0.000 0.562 434 T N 4.670 119.285 114.554 0.102 0.000 2.912 434 T HA 0.459 4.809 4.350 -0.000 0.000 0.280 434 T C 1.382 176.061 174.700 -0.035 0.000 0.989 434 T CA -0.528 61.612 62.100 0.067 0.000 0.995 434 T CB 1.018 69.891 68.868 0.009 0.000 1.077 434 T HN 0.485 nan 8.240 nan 0.000 0.531 435 I N -0.548 119.902 120.570 -0.201 0.000 2.235 435 I HA 0.083 4.253 4.170 -0.000 0.000 0.241 435 I C 1.864 178.036 176.117 0.091 0.000 1.085 435 I CA 0.303 61.489 61.300 -0.191 0.000 1.378 435 I CB -0.154 37.518 38.000 -0.546 0.000 1.076 435 I HN 0.568 nan 8.210 nan 0.000 0.415 436 R N 2.719 123.235 120.500 0.026 0.000 2.504 436 R HA -0.149 4.191 4.340 -0.000 0.000 0.291 436 R C -0.315 176.086 176.300 0.169 0.000 0.974 436 R CA 0.043 56.217 56.100 0.124 0.000 1.077 436 R CB 0.233 30.558 30.300 0.042 0.000 0.926 436 R HN 0.317 nan 8.270 nan 0.000 0.407 437 W N 5.215 126.570 121.300 0.092 0.000 2.193 437 W HA 0.015 4.675 4.660 -0.000 0.000 0.338 437 W C -0.945 175.546 176.519 -0.047 0.000 1.310 437 W CA 0.216 57.537 57.345 -0.040 0.000 1.243 437 W CB 0.534 30.004 29.460 0.018 0.000 1.165 437 W HN 0.604 nan 8.180 nan 0.000 0.566 438 E N 4.354 124.097 120.200 -0.763 0.000 2.216 438 E HA 0.041 4.391 4.350 -0.000 0.000 0.260 438 E C 0.619 176.829 176.600 -0.651 0.000 0.880 438 E CA -0.628 55.473 56.400 -0.499 0.000 0.765 438 E CB 1.327 30.815 29.700 -0.353 0.000 1.174 438 E HN 0.436 nan 8.360 nan 0.000 0.417 439 N N 1.867 120.420 118.700 -0.246 0.000 2.223 439 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 439 N C 1.500 176.940 175.510 -0.118 0.000 1.016 439 N CA 1.001 54.009 53.050 -0.070 0.000 0.863 439 N CB 0.085 38.623 38.487 0.084 0.000 0.983 439 N HN 0.580 nan 8.380 nan 0.000 0.429 440 G N -0.396 108.322 108.800 -0.136 0.000 3.088 440 G HA2 0.344 4.304 3.960 -0.000 0.000 0.212 440 G HA3 0.344 4.304 3.960 -0.000 0.000 0.212 440 G C 0.472 175.285 174.900 -0.146 0.000 1.173 440 G CA 0.166 45.200 45.100 -0.110 0.000 0.779 440 G HN 0.396 nan 8.290 nan 0.000 0.540 441 A N 0.633 123.311 122.820 -0.236 0.000 2.346 441 A HA 0.573 4.892 4.320 -0.000 0.000 0.252 441 A C 1.132 178.607 177.584 -0.182 0.000 1.089 441 A CA 0.343 52.236 52.037 -0.240 0.000 0.797 441 A CB -0.009 18.770 19.000 -0.370 0.000 1.047 441 A HN 0.538 nan 8.150 nan 0.000 0.494 442 T N -1.154 113.315 114.554 -0.143 0.000 2.802 442 T HA 0.185 4.535 4.350 -0.000 0.000 0.305 442 T C 0.767 175.412 174.700 -0.093 0.000 1.053 442 T CA 0.435 62.480 62.100 -0.092 0.000 1.058 442 T CB 0.456 69.286 68.868 -0.063 0.000 0.988 442 T HN 0.659 nan 8.240 nan 0.000 0.539 443 E N 0.289 120.463 120.200 -0.043 0.000 2.118 443 E HA -0.161 4.188 4.350 -0.000 0.000 0.195 443 E C 2.193 178.796 176.600 0.005 0.000 0.992 443 E CA 1.062 57.455 56.400 -0.012 0.000 0.804 443 E CB 0.037 29.748 29.700 0.020 0.000 0.741 443 E HN 0.637 nan 8.360 nan 0.000 0.458 444 E N 0.854 121.063 120.200 0.016 0.000 2.072 444 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 444 E C 1.907 178.476 176.600 -0.051 0.000 0.985 444 E CA 0.914 57.354 56.400 0.066 0.000 0.801 444 E CB -0.057 29.710 29.700 0.112 0.000 0.750 444 E HN 0.375 nan 8.360 nan 0.000 0.452 445 E N 0.696 120.826 120.200 -0.117 0.000 2.110 445 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 445 E C 2.074 178.505 176.600 -0.281 0.000 0.988 445 E CA 0.884 57.158 56.400 -0.209 0.000 0.804 445 E CB 0.022 29.601 29.700 -0.202 0.000 0.745 445 E HN 0.142 nan 8.360 nan 0.000 0.458 446 K N 0.398 120.636 120.400 -0.270 0.000 2.057 446 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 446 K C 2.167 178.736 176.600 -0.051 0.000 1.049 446 K CA 0.809 56.917 56.287 -0.297 0.000 0.931 446 K CB -0.145 32.248 32.500 -0.177 0.000 0.714 446 K HN 0.033 nan 8.250 nan 0.000 0.440 447 L N 1.906 123.117 121.223 -0.019 0.000 2.056 447 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 447 L C 2.232 179.017 176.870 -0.140 0.000 1.078 447 L CA 1.773 56.645 54.840 0.054 0.000 0.749 447 L CB -0.463 41.713 42.059 0.194 0.000 0.901 447 L HN 0.186 nan 8.230 nan 0.000 0.433 448 E N -0.674 119.191 120.200 -0.559 0.000 2.058 448 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 448 E C 2.332 178.735 176.600 -0.329 0.000 0.997 448 E CA 1.407 57.202 56.400 -1.009 0.000 0.801 448 E CB -0.072 28.995 29.700 -1.055 0.000 0.746 448 E HN 0.464 nan 8.360 nan 0.000 0.450 449 R N 0.069 120.471 120.500 -0.163 0.000 2.073 449 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 449 R C 2.569 179.021 176.300 0.253 0.000 1.134 449 R CA 1.673 57.798 56.100 0.041 0.000 0.952 449 R CB -0.421 29.815 30.300 -0.107 0.000 0.850 449 R HN 0.309 nan 8.270 nan 0.000 0.433 450 I N 0.751 121.468 120.570 0.245 0.000 2.127 450 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 450 I C 2.190 178.411 176.117 0.173 0.000 1.075 450 I CA 1.145 62.681 61.300 0.393 0.000 1.334 450 I CB -0.249 37.970 38.000 0.364 0.000 1.040 450 I HN 0.138 nan 8.210 nan 0.000 0.405 451 I N 0.303 120.953 120.570 0.133 0.000 2.439 451 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 451 I C 2.556 178.723 176.117 0.083 0.000 1.139 451 I CA 1.572 62.947 61.300 0.125 0.000 1.438 451 I CB -1.622 36.521 38.000 0.238 0.000 1.085 451 I HN 0.245 nan 8.210 nan 0.000 0.427 452 T N 0.630 115.211 114.554 0.046 0.000 2.777 452 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 452 T C 1.903 176.657 174.700 0.090 0.000 1.040 452 T CA 1.053 63.150 62.100 -0.004 0.000 1.141 452 T CB -0.022 68.831 68.868 -0.025 0.000 0.868 452 T HN 0.267 nan 8.240 nan 0.000 0.444 453 Q N 0.898 120.723 119.800 0.042 0.000 2.123 453 Q HA 0.038 4.378 4.340 -0.000 0.000 0.199 453 Q C 2.279 177.942 176.000 -0.562 0.000 0.966 453 Q CA 1.089 56.826 55.803 -0.109 0.000 0.845 453 Q CB -0.288 28.439 28.738 -0.017 0.000 0.907 453 Q HN 0.493 nan 8.270 nan 0.000 0.439 454 K N 0.067 119.949 120.400 -0.863 0.000 2.057 454 K HA -0.209 4.110 4.320 -0.000 0.000 0.207 454 K C 2.113 178.691 176.600 -0.036 0.000 1.049 454 K CA 1.195 57.089 56.287 -0.657 0.000 0.931 454 K CB -0.305 32.036 32.500 -0.265 0.000 0.714 454 K HN 0.128 nan 8.250 nan 0.000 0.440 455 Y N 1.397 121.680 120.300 -0.028 0.000 2.151 455 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 455 Y C 1.626 177.682 175.900 0.260 0.000 1.166 455 Y CA 1.817 60.011 58.100 0.156 0.000 1.163 455 Y CB -0.151 38.378 38.460 0.115 0.000 0.974 455 Y HN 0.036 nan 8.280 nan 0.000 0.511 456 L N -0.397 121.005 121.223 0.299 0.000 2.156 456 L HA -0.122 4.217 4.340 -0.000 0.000 0.208 456 L C 2.746 179.744 176.870 0.213 0.000 1.095 456 L CA 0.850 55.834 54.840 0.241 0.000 0.770 456 L CB -0.809 41.440 42.059 0.317 0.000 0.914 456 L HN 0.366 nan 8.230 nan 0.000 0.439 457 A N 0.935 123.855 122.820 0.166 0.000 1.897 457 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 457 A C 2.100 179.776 177.584 0.152 0.000 1.181 457 A CA 1.335 53.496 52.037 0.207 0.000 0.620 457 A CB -0.538 18.650 19.000 0.312 0.000 0.821 457 A HN 0.526 nan 8.150 nan 0.000 0.443 458 I N -3.967 116.682 120.570 0.131 0.000 3.564 458 I HA 0.248 4.418 4.170 -0.000 0.000 0.294 458 I C 0.763 176.891 176.117 0.018 0.000 1.289 458 I CA -0.483 60.880 61.300 0.105 0.000 1.325 458 I CB -0.378 37.721 38.000 0.166 0.000 1.039 458 I HN 0.144 nan 8.210 nan 0.000 0.474 459 F N 5.734 125.488 119.950 -0.325 0.000 2.629 459 F HA 0.176 4.702 4.527 -0.000 0.000 0.377 459 F C -1.730 173.707 175.800 -0.606 0.000 1.101 459 F CA -1.659 55.855 58.000 -0.810 0.000 1.301 459 F CB 0.380 38.576 39.000 -1.340 0.000 1.062 459 F HN -0.004 nan 8.300 nan 0.000 0.583 460 P HA 0.024 nan 4.420 nan 0.000 0.241 460 P C -0.860 176.233 177.300 -0.344 0.000 1.783 460 P CA -0.099 62.124 63.100 -1.461 0.000 1.052 460 P CB -0.227 30.558 31.700 -1.526 0.000 1.594 461 N N 1.150 119.830 118.700 -0.035 0.000 2.671 461 N HA 0.068 4.808 4.740 -0.000 0.000 0.274 461 N C 1.570 177.247 175.510 0.279 0.000 1.188 461 N CA 0.171 53.313 53.050 0.152 0.000 1.065 461 N CB -0.308 38.282 38.487 0.170 0.000 1.415 461 N HN 0.094 nan 8.380 nan 0.000 0.511 462 G N 1.533 110.475 108.800 0.236 0.000 2.422 462 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.218 462 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.218 462 G C 1.205 176.206 174.900 0.169 0.000 1.140 462 G CA 0.530 45.711 45.100 0.136 0.000 0.775 462 G HN 0.527 nan 8.290 nan 0.000 0.545 463 Q N 0.692 120.599 119.800 0.178 0.000 2.050 463 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 463 Q C 2.317 178.509 176.000 0.320 0.000 0.980 463 Q CA 2.102 58.079 55.803 0.290 0.000 0.840 463 Q CB -0.407 28.440 28.738 0.182 0.000 0.898 463 Q HN 0.457 nan 8.270 nan 0.000 0.424 464 E N -0.474 119.866 120.200 0.233 0.000 2.107 464 E HA -0.004 4.345 4.350 -0.000 0.000 0.191 464 E C 1.721 178.447 176.600 0.210 0.000 0.982 464 E CA 1.320 57.842 56.400 0.203 0.000 0.809 464 E CB -0.553 29.266 29.700 0.198 0.000 0.756 464 E HN 0.415 nan 8.360 nan 0.000 0.459 465 A N 0.168 123.122 122.820 0.223 0.000 1.877 465 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 465 A C 2.132 179.921 177.584 0.343 0.000 1.186 465 A CA 1.608 53.781 52.037 0.227 0.000 0.620 465 A CB -1.345 17.595 19.000 -0.101 0.000 0.822 465 A HN 0.619 nan 8.150 nan 0.000 0.443 466 W N 1.314 122.717 121.300 0.173 0.000 2.355 466 W HA -0.142 4.517 4.660 -0.001 0.000 0.309 466 W C 2.132 178.868 176.519 0.362 0.000 1.206 466 W CA 2.366 59.889 57.345 0.296 0.000 1.284 466 W CB -0.913 28.728 29.460 0.302 0.000 1.145 466 W HN 0.262 nan 8.180 nan 0.000 0.502 467 T N 1.126 115.705 114.554 0.041 0.000 2.684 467 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 467 T C 1.507 176.128 174.700 -0.132 0.000 1.036 467 T CA 1.915 63.915 62.100 -0.167 0.000 1.148 467 T CB -0.323 68.481 68.868 -0.106 0.000 0.863 467 T HN 0.134 nan 8.240 nan 0.000 0.436 468 E N -0.126 120.077 120.200 0.004 0.000 2.150 468 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 468 E C 1.787 178.437 176.600 0.084 0.000 0.985 468 E CA 0.610 57.022 56.400 0.020 0.000 0.814 468 E CB -0.282 29.480 29.700 0.104 0.000 0.752 468 E HN 0.703 nan 8.360 nan 0.000 0.466 469 W N 2.245 123.565 121.300 0.033 0.000 2.381 469 W HA -0.104 4.555 4.660 -0.001 0.000 0.301 469 W C 2.193 178.691 176.519 -0.034 0.000 1.205 469 W CA 1.419 58.784 57.345 0.033 0.000 1.285 469 W CB -0.101 29.427 29.460 0.112 0.000 1.133 469 W HN -0.106 nan 8.180 nan 0.000 0.521 470 R N -0.080 120.305 120.500 -0.193 0.000 2.083 470 R HA -0.187 4.152 4.340 -0.000 0.000 0.237 470 R C 2.457 178.579 176.300 -0.298 0.000 1.137 470 R CA 1.962 57.814 56.100 -0.412 0.000 0.951 470 R CB -0.619 29.580 30.300 -0.169 0.000 0.851 470 R HN 0.203 nan 8.270 nan 0.000 0.434 471 R N 0.202 120.656 120.500 -0.077 0.000 2.090 471 R HA -0.091 4.249 4.340 -0.000 0.000 0.228 471 R C 1.806 178.051 176.300 -0.090 0.000 1.110 471 R CA 1.942 58.054 56.100 0.019 0.000 0.973 471 R CB 0.094 30.330 30.300 -0.106 0.000 0.869 471 R HN 0.351 nan 8.270 nan 0.000 0.440 472 T N -5.497 108.946 114.554 -0.185 0.000 2.955 472 T HA 0.266 4.616 4.350 -0.000 0.000 0.251 472 T C 1.240 175.580 174.700 -0.601 0.000 1.002 472 T CA 0.504 62.482 62.100 -0.203 0.000 0.970 472 T CB 1.053 69.983 68.868 0.104 0.000 1.091 472 T HN 0.340 nan 8.240 nan 0.000 0.495 473 G N 0.702 109.056 108.800 -0.744 0.000 2.175 473 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.244 473 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.244 473 G C -0.297 174.390 174.900 -0.355 0.000 0.982 473 G CA 0.141 44.703 45.100 -0.895 0.000 0.641 473 G HN 0.620 nan 8.290 nan 0.000 0.527 474 Y N 1.034 121.417 120.300 0.137 0.000 2.468 474 Y HA 0.636 5.186 4.550 -0.000 0.000 0.342 474 Y C -1.952 174.060 175.900 0.188 0.000 1.021 474 Y CA -2.855 55.373 58.100 0.214 0.000 1.079 474 Y CB 1.785 40.321 38.460 0.128 0.000 1.226 474 Y HN -0.037 nan 8.280 nan 0.000 0.460 475 P HA 0.211 nan 4.420 nan 0.000 0.277 475 P C -0.778 176.686 177.300 0.274 0.000 1.240 475 P CA -0.546 62.561 63.100 0.012 0.000 0.798 475 P CB 0.975 32.211 31.700 -0.773 0.000 0.979 476 R N 1.542 122.290 120.500 0.413 0.000 2.522 476 R HA 0.095 4.435 4.340 -0.000 0.000 0.284 476 R C 0.787 177.278 176.300 0.319 0.000 1.032 476 R CA 0.098 56.453 56.100 0.425 0.000 1.049 476 R CB 0.022 30.526 30.300 0.339 0.000 0.956 476 R HN 0.478 nan 8.270 nan 0.000 0.422 477 Q N 2.229 122.170 119.800 0.236 0.000 2.205 477 Q HA 0.325 4.665 4.340 -0.000 0.000 0.249 477 Q C 0.129 176.187 176.000 0.098 0.000 0.948 477 Q CA -0.672 55.185 55.803 0.090 0.000 0.895 477 Q CB 1.718 30.384 28.738 -0.120 0.000 1.249 477 Q HN 0.520 nan 8.270 nan 0.000 0.458 478 I N 2.218 122.821 120.570 0.055 0.000 2.337 478 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 478 I C 0.744 176.876 176.117 0.024 0.000 1.046 478 I CA -0.603 60.719 61.300 0.037 0.000 1.324 478 I CB 0.716 38.711 38.000 -0.009 0.000 1.409 478 I HN 0.319 nan 8.210 nan 0.000 0.494 479 V N 6.081 126.026 119.914 0.052 0.000 3.237 479 V HA 0.203 4.322 4.120 -0.000 0.000 0.305 479 V C 0.695 176.799 176.094 0.016 0.000 1.096 479 V CA -0.822 61.514 62.300 0.059 0.000 1.130 479 V CB 1.012 32.893 31.823 0.096 0.000 1.048 479 V HN 0.538 nan 8.190 nan 0.000 0.484 480 V N 0.965 120.872 119.914 -0.012 0.000 2.999 480 V HA 0.524 4.644 4.120 -0.000 0.000 0.307 480 V C 1.407 177.471 176.094 -0.050 0.000 1.084 480 V CA 0.501 62.742 62.300 -0.100 0.000 1.155 480 V CB -0.142 31.491 31.823 -0.317 0.000 0.975 480 V HN 1.507 nan 8.190 nan 0.000 0.490 481 A N 2.771 125.562 122.820 -0.048 0.000 1.984 481 A HA 0.214 4.534 4.320 -0.000 0.000 0.214 481 A C 0.931 178.503 177.584 -0.019 0.000 1.173 481 A CA 0.921 52.950 52.037 -0.013 0.000 0.673 481 A CB -0.369 18.634 19.000 0.004 0.000 0.830 481 A HN 1.136 nan 8.150 nan 0.000 0.453 482 E N -0.676 119.495 120.200 -0.049 0.000 2.314 482 E HA 0.518 4.868 4.350 -0.000 0.000 0.272 482 E C -1.511 175.046 176.600 -0.071 0.000 0.884 482 E CA -1.062 55.315 56.400 -0.039 0.000 0.753 482 E CB 1.069 30.752 29.700 -0.028 0.000 1.213 482 E HN 0.027 nan 8.360 nan 0.000 0.432 483 N N 2.024 120.714 118.700 -0.018 0.000 2.442 483 N HA 0.199 4.938 4.740 -0.000 0.000 0.274 483 N C -0.958 174.594 175.510 0.069 0.000 1.002 483 N CA -0.650 52.414 53.050 0.023 0.000 0.910 483 N CB 1.176 39.721 38.487 0.096 0.000 1.244 483 N HN 0.413 nan 8.380 nan 0.000 0.492 484 K N 1.616 122.076 120.400 0.101 0.000 2.699 484 K HA 0.122 4.441 4.320 -0.000 0.000 0.210 484 K C 0.187 176.946 176.600 0.266 0.000 1.076 484 K CA -0.260 56.103 56.287 0.127 0.000 1.109 484 K CB 0.037 32.569 32.500 0.054 0.000 0.862 484 K HN 0.475 nan 8.250 nan 0.000 0.470 485 T N 2.557 117.263 114.554 0.253 0.000 2.932 485 T HA 0.015 4.365 4.350 -0.000 0.000 0.312 485 T C 0.992 175.813 174.700 0.202 0.000 1.071 485 T CA 0.127 62.377 62.100 0.251 0.000 1.128 485 T CB 0.284 69.263 68.868 0.186 0.000 0.984 485 T HN 0.387 nan 8.240 nan 0.000 0.549 486 N N 1.680 120.438 118.700 0.096 0.000 2.235 486 N HA 0.136 4.875 4.740 -0.000 0.000 0.231 486 N C 0.191 175.670 175.510 -0.052 0.000 1.177 486 N CA -0.358 52.694 53.050 0.004 0.000 0.874 486 N CB 0.735 39.109 38.487 -0.188 0.000 1.097 486 N HN 0.304 nan 8.380 nan 0.000 0.518 487 S N -0.374 115.305 115.700 -0.034 0.000 3.025 487 S HA 0.524 4.994 4.470 -0.000 0.000 0.251 487 S C 0.300 174.873 174.600 -0.046 0.000 0.954 487 S CA 0.168 58.337 58.200 -0.053 0.000 1.092 487 S CB -0.725 62.425 63.200 -0.083 0.000 1.079 487 S HN 0.589 nan 8.310 nan 0.000 0.543 488 A N -0.095 122.715 122.820 -0.017 0.000 2.847 488 A HA -0.150 4.170 4.320 -0.000 0.000 0.263 488 A C 0.309 177.871 177.584 -0.037 0.000 1.391 488 A CA 0.986 53.013 52.037 -0.017 0.000 0.866 488 A CB -2.544 16.440 19.000 -0.025 0.000 1.057 488 A HN 0.762 nan 8.150 nan 0.000 0.673 489 V N 0.485 120.370 119.914 -0.049 0.000 2.614 489 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 489 V C 0.683 176.772 176.094 -0.008 0.000 1.049 489 V CA -0.165 62.066 62.300 -0.116 0.000 1.038 489 V CB 1.097 32.742 31.823 -0.298 0.000 0.980 489 V HN 0.406 nan 8.190 nan 0.000 0.481 490 L N 4.717 125.927 121.223 -0.022 0.000 2.325 490 L HA 0.444 4.784 4.340 -0.000 0.000 0.279 490 L C 1.080 178.038 176.870 0.147 0.000 1.054 490 L CA 0.096 54.972 54.840 0.060 0.000 0.804 490 L CB 1.068 43.145 42.059 0.030 0.000 1.200 490 L HN 0.471 nan 8.230 nan 0.000 0.436 491 I N 1.351 122.037 120.570 0.192 0.000 2.163 491 I HA -0.140 4.029 4.170 -0.000 0.000 0.243 491 I C 1.538 177.772 176.117 0.196 0.000 1.085 491 I CA 1.278 62.720 61.300 0.236 0.000 1.347 491 I CB -0.422 37.665 38.000 0.144 0.000 1.044 491 I HN 0.909 nan 8.210 nan 0.000 0.408 492 G N 1.665 110.547 108.800 0.137 0.000 2.598 492 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.244 492 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.244 492 G C 0.174 175.159 174.900 0.141 0.000 1.302 492 G CA 0.372 45.549 45.100 0.129 0.000 0.903 492 G HN 0.529 nan 8.290 nan 0.000 0.575 493 N N 0.325 119.125 118.700 0.167 0.000 2.200 493 N HA 0.448 5.187 4.740 -0.000 0.000 0.224 493 N C 1.642 177.302 175.510 0.249 0.000 1.179 493 N CA 1.213 54.371 53.050 0.180 0.000 0.877 493 N CB 0.501 39.087 38.487 0.166 0.000 1.072 493 N HN 2.434 nan 8.380 nan 0.000 0.519 494 G N -0.428 108.558 108.800 0.310 0.000 2.168 494 G HA2 -0.402 3.557 3.960 -0.000 0.000 0.263 494 G HA3 -0.402 3.557 3.960 -0.000 0.000 0.263 494 G C 0.114 175.390 174.900 0.627 0.000 0.977 494 G CA 1.136 46.468 45.100 0.385 0.000 0.659 494 G HN 0.524 nan 8.290 nan 0.000 0.533 495 Y N 0.910 121.411 120.300 0.335 0.000 3.034 495 Y HA 0.361 4.911 4.550 -0.000 0.000 0.139 495 Y C 1.593 177.410 175.900 -0.138 0.000 0.876 495 Y CA 1.185 59.365 58.100 0.135 0.000 1.866 495 Y CB -0.064 38.426 38.460 0.050 0.000 1.273 495 Y HN 0.090 nan 8.280 nan 0.000 0.317 496 D N 0.655 120.633 120.400 -0.703 0.000 2.398 496 D HA 0.167 4.806 4.640 -0.000 0.000 0.210 496 D C -0.523 175.542 176.300 -0.392 0.000 1.094 496 D CA 0.239 53.757 54.000 -0.804 0.000 0.839 496 D CB 0.411 40.618 40.800 -0.988 0.000 0.963 496 D HN 0.177 nan 8.370 nan 0.000 0.506 497 L N 0.420 121.542 121.223 -0.169 0.000 2.385 497 L HA 0.648 4.988 4.340 -0.000 0.000 0.273 497 L C 0.454 177.344 176.870 0.034 0.000 0.990 497 L CA 0.879 55.675 54.840 -0.073 0.000 0.821 497 L CB 1.626 43.674 42.059 -0.020 0.000 1.279 497 L HN 0.310 nan 8.230 nan 0.000 0.412 498 G N 2.607 111.412 108.800 0.009 0.000 2.632 498 G HA2 0.386 4.345 3.960 -0.000 0.000 0.224 498 G HA3 0.386 4.345 3.960 -0.000 0.000 0.224 498 G C 0.320 175.302 174.900 0.137 0.000 1.341 498 G CA -0.268 44.864 45.100 0.054 0.000 0.880 498 G HN 2.412 nan 8.290 nan 0.000 0.566 499 G N -2.967 105.860 108.800 0.044 0.000 2.829 499 G HA2 0.245 4.205 3.960 -0.000 0.000 0.628 499 G HA3 0.245 4.205 3.960 -0.000 0.000 0.628 499 G C 0.024 174.717 174.900 -0.344 0.000 1.412 499 G CA 0.279 45.315 45.100 -0.108 0.000 0.864 499 G HN 2.026 nan 8.290 nan 0.000 0.544 500 V N 2.225 121.789 119.914 -0.583 0.000 2.439 500 V HA 0.249 4.368 4.120 -0.000 0.000 0.271 500 V C 1.650 177.720 176.094 -0.040 0.000 1.040 500 V CA 0.173 62.107 62.300 -0.610 0.000 1.002 500 V CB 1.240 32.201 31.823 -1.436 0.000 1.000 500 V HN 0.729 nan 8.190 nan 0.000 0.477 501 R N 4.097 124.535 120.500 -0.104 0.000 2.254 501 R HA 0.215 4.555 4.340 -0.000 0.000 0.195 501 R C 0.655 176.896 176.300 -0.098 0.000 0.957 501 R CA 0.277 56.323 56.100 -0.091 0.000 1.024 501 R CB 0.194 30.390 30.300 -0.173 0.000 0.952 501 R HN 0.881 nan 8.270 nan 0.000 0.484 502 R N -1.550 118.929 120.500 -0.034 0.000 2.828 502 R HA 0.245 4.584 4.340 -0.000 0.000 0.280 502 R C -1.627 174.607 176.300 -0.110 0.000 1.020 502 R CA -0.898 55.187 56.100 -0.025 0.000 0.855 502 R CB 0.193 30.404 30.300 -0.148 0.000 1.278 502 R HN -0.203 nan 8.270 nan 0.000 0.495 503 L N 2.272 123.385 121.223 -0.184 0.000 2.350 503 L HA 0.513 4.852 4.340 -0.000 0.000 0.275 503 L C -2.008 174.794 176.870 -0.114 0.000 1.099 503 L CA -1.708 52.983 54.840 -0.249 0.000 0.808 503 L CB 0.671 42.442 42.059 -0.480 0.000 1.149 503 L HN 0.580 nan 8.230 nan 0.000 0.442 504 P HA 0.066 nan 4.420 nan 0.000 0.274 504 P C -1.006 176.458 177.300 0.274 0.000 1.246 504 P CA -0.295 62.837 63.100 0.053 0.000 0.795 504 P CB 0.269 32.008 31.700 0.066 0.000 1.006 505 Y N 0.957 121.457 120.300 0.333 0.000 2.457 505 Y HA 0.150 4.700 4.550 -0.000 0.000 0.341 505 Y C -1.226 174.806 175.900 0.220 0.000 1.240 505 Y CA -1.608 56.649 58.100 0.261 0.000 1.437 505 Y CB -1.000 37.516 38.460 0.093 0.000 1.328 505 Y HN 0.313 nan 8.280 nan 0.000 0.588 506 P HA 0.106 nan 4.420 nan 0.000 0.277 506 P C 0.441 177.843 177.300 0.170 0.000 1.240 506 P CA -0.322 62.856 63.100 0.130 0.000 0.798 506 P CB 1.145 32.805 31.700 -0.065 0.000 0.979 507 R N 0.452 121.035 120.500 0.138 0.000 2.127 507 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 507 R C 2.374 178.752 176.300 0.130 0.000 1.134 507 R CA 2.272 58.447 56.100 0.125 0.000 0.975 507 R CB -2.326 27.990 30.300 0.027 0.000 0.865 507 R HN 0.828 nan 8.270 nan 0.000 0.447 508 T N -0.580 114.010 114.554 0.060 0.000 2.833 508 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 508 T C 1.626 176.323 174.700 -0.005 0.000 1.054 508 T CA 1.206 63.327 62.100 0.035 0.000 1.135 508 T CB -0.176 68.710 68.868 0.029 0.000 0.869 508 T HN 0.274 nan 8.240 nan 0.000 0.466 509 E N 0.488 120.631 120.200 -0.095 0.000 2.152 509 E HA -0.016 4.333 4.350 -0.000 0.000 0.192 509 E C 1.866 178.387 176.600 -0.132 0.000 0.983 509 E CA 0.833 57.125 56.400 -0.180 0.000 0.818 509 E CB -0.374 29.097 29.700 -0.380 0.000 0.758 509 E HN 0.696 nan 8.360 nan 0.000 0.467 510 Y N 1.419 121.664 120.300 -0.091 0.000 2.293 510 Y HA -0.118 4.432 4.550 -0.001 0.000 0.291 510 Y C 2.238 178.121 175.900 -0.028 0.000 1.137 510 Y CA 1.233 59.300 58.100 -0.055 0.000 1.202 510 Y CB 0.061 38.504 38.460 -0.028 0.000 0.990 510 Y HN 0.105 nan 8.280 nan 0.000 0.537 511 E N -0.534 119.749 120.200 0.139 0.000 2.122 511 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 511 E C 1.707 178.360 176.600 0.089 0.000 0.977 511 E CA 1.252 57.711 56.400 0.098 0.000 0.820 511 E CB 0.008 29.761 29.700 0.088 0.000 0.770 511 E HN 0.653 nan 8.360 nan 0.000 0.462 512 Q N -0.683 119.172 119.800 0.092 0.000 2.214 512 Q HA 0.161 4.500 4.340 -0.000 0.000 0.229 512 Q C 0.568 176.648 176.000 0.134 0.000 0.835 512 Q CA 0.103 56.003 55.803 0.162 0.000 0.953 512 Q CB 0.474 29.379 28.738 0.278 0.000 1.131 512 Q HN -0.078 nan 8.270 nan 0.000 0.501 513 N N 0.142 118.855 118.700 0.022 0.000 2.598 513 N HA 0.196 4.936 4.740 -0.000 0.000 0.295 513 N C 0.543 175.993 175.510 -0.100 0.000 1.729 513 N CA 0.319 53.356 53.050 -0.022 0.000 0.877 513 N CB 0.858 39.317 38.487 -0.046 0.000 1.405 513 N HN 0.275 nan 8.380 nan 0.000 0.491 514 G N -0.544 108.212 108.800 -0.075 0.000 2.422 514 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.218 514 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.218 514 G C 1.281 176.114 174.900 -0.112 0.000 1.146 514 G CA 0.850 45.877 45.100 -0.121 0.000 0.769 514 G HN 0.344 nan 8.290 nan 0.000 0.547 515 E N 1.022 121.187 120.200 -0.058 0.000 2.028 515 E HA -0.106 4.243 4.350 -0.000 0.000 0.191 515 E C 2.655 179.227 176.600 -0.046 0.000 0.988 515 E CA 1.030 57.415 56.400 -0.025 0.000 0.799 515 E CB -0.484 29.212 29.700 -0.007 0.000 0.755 515 E HN 0.483 nan 8.360 nan 0.000 0.447 516 N N 0.255 118.911 118.700 -0.074 0.000 2.166 516 N HA -0.096 4.643 4.740 -0.000 0.000 0.186 516 N C 1.817 177.142 175.510 -0.309 0.000 1.019 516 N CA 0.990 53.980 53.050 -0.102 0.000 0.856 516 N CB -0.449 38.039 38.487 0.001 0.000 0.993 516 N HN 0.153 nan 8.380 nan 0.000 0.426 517 L N 0.742 121.695 121.223 -0.449 0.000 2.056 517 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 517 L C 2.324 178.909 176.870 -0.476 0.000 1.078 517 L CA 1.739 56.121 54.840 -0.763 0.000 0.749 517 L CB -0.848 40.729 42.059 -0.803 0.000 0.901 517 L HN 0.226 nan 8.230 nan 0.000 0.433 518 H N -0.550 118.299 119.070 -0.369 0.000 2.352 518 H HA -0.149 4.407 4.556 0.000 0.000 0.299 518 H C 2.013 177.221 175.328 -0.200 0.000 1.097 518 H CA 2.163 58.071 56.048 -0.235 0.000 1.311 518 H CB -0.066 29.602 29.762 -0.156 0.000 1.377 518 H HN 0.366 nan 8.280 nan 0.000 0.504 519 N N 0.335 118.862 118.700 -0.289 0.000 2.120 519 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 519 N C 2.016 177.320 175.510 -0.344 0.000 1.024 519 N CA 1.369 54.226 53.050 -0.321 0.000 0.852 519 N CB -0.693 37.689 38.487 -0.176 0.000 1.003 519 N HN 0.552 nan 8.380 nan 0.000 0.424 520 A N 1.164 123.815 122.820 -0.280 0.000 1.873 520 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 520 A C 2.357 179.885 177.584 -0.093 0.000 1.186 520 A CA 0.854 52.818 52.037 -0.122 0.000 0.616 520 A CB -0.663 18.259 19.000 -0.131 0.000 0.823 520 A HN 0.197 nan 8.150 nan 0.000 0.442 521 I N -0.667 119.826 120.570 -0.128 0.000 2.179 521 I HA -0.234 3.935 4.170 -0.000 0.000 0.242 521 I C 2.872 178.911 176.117 -0.130 0.000 1.088 521 I CA 1.596 62.874 61.300 -0.036 0.000 1.357 521 I CB -0.242 37.750 38.000 -0.012 0.000 1.051 521 I HN 0.422 nan 8.210 nan 0.000 0.409 522 S N 0.121 115.651 115.700 -0.284 0.000 2.355 522 S HA -0.225 4.244 4.470 -0.000 0.000 0.222 522 S C 2.024 176.452 174.600 -0.286 0.000 1.031 522 S CA 1.508 59.528 58.200 -0.300 0.000 0.993 522 S CB -0.127 62.799 63.200 -0.456 0.000 0.859 522 S HN 0.438 nan 8.310 nan 0.000 0.453 523 Q N -1.417 118.118 119.800 -0.441 0.000 2.123 523 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 523 Q C 1.271 176.957 176.000 -0.523 0.000 0.966 523 Q CA 1.375 56.805 55.803 -0.621 0.000 0.845 523 Q CB -0.046 28.021 28.738 -1.120 0.000 0.907 523 Q HN 0.728 nan 8.270 nan 0.000 0.439 524 Y N -1.545 118.732 120.300 -0.038 0.000 2.444 524 Y HA 0.242 4.792 4.550 -0.000 0.000 0.252 524 Y C 1.134 177.030 175.900 -0.007 0.000 1.091 524 Y CA 0.048 58.139 58.100 -0.014 0.000 1.276 524 Y CB 0.714 39.177 38.460 0.005 0.000 1.170 524 Y HN -0.075 nan 8.280 nan 0.000 0.517 525 L N -0.686 120.592 121.223 0.091 0.000 3.066 525 L HA 0.419 4.758 4.340 -0.000 0.000 0.265 525 L C 1.190 178.060 176.870 0.001 0.000 1.232 525 L CA 0.129 54.996 54.840 0.044 0.000 1.031 525 L CB 0.255 42.346 42.059 0.053 0.000 1.379 525 L HN 0.314 nan 8.230 nan 0.000 0.563 526 G N 0.578 109.369 108.800 -0.015 0.000 2.296 526 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.282 526 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.282 526 G C 1.081 175.964 174.900 -0.029 0.000 1.014 526 G CA 0.575 45.658 45.100 -0.028 0.000 0.812 526 G HN 0.737 nan 8.290 nan 0.000 0.508 527 G N -3.292 105.486 108.800 -0.037 0.000 2.184 527 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.264 527 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.264 527 G C 0.292 175.202 174.900 0.017 0.000 0.975 527 G CA 0.564 45.651 45.100 -0.021 0.000 0.642 527 G HN 1.722 nan 8.290 nan 0.000 0.536 528 V N 1.170 121.092 119.914 0.014 0.000 2.325 528 V HA 0.450 4.569 4.120 -0.000 0.000 0.280 528 V C -0.306 175.804 176.094 0.026 0.000 1.016 528 V CA -0.430 61.883 62.300 0.021 0.000 0.818 528 V CB 1.623 33.444 31.823 -0.002 0.000 1.019 528 V HN 0.292 nan 8.190 nan 0.000 0.434 529 D N 5.104 125.547 120.400 0.072 0.000 2.558 529 D HA 0.263 4.902 4.640 -0.000 0.000 0.221 529 D C 0.066 176.393 176.300 0.045 0.000 1.143 529 D CA 0.026 54.078 54.000 0.087 0.000 1.010 529 D CB 0.093 41.041 40.800 0.247 0.000 1.068 529 D HN 0.722 nan 8.370 nan 0.000 0.511 530 N N 0.036 118.726 118.700 -0.017 0.000 2.902 530 N HA 0.413 5.153 4.740 -0.000 0.000 0.268 530 N C 0.118 175.575 175.510 -0.089 0.000 1.450 530 N CA -0.633 52.392 53.050 -0.042 0.000 0.819 530 N CB 0.756 39.221 38.487 -0.037 0.000 1.540 530 N HN -0.085 nan 8.380 nan 0.000 0.545 531 A N -0.975 121.777 122.820 -0.114 0.000 2.206 531 A HA 0.381 4.701 4.320 -0.000 0.000 0.211 531 A C 1.641 179.116 177.584 -0.181 0.000 1.158 531 A CA 1.175 53.109 52.037 -0.171 0.000 0.761 531 A CB -1.073 17.789 19.000 -0.229 0.000 0.801 531 A HN 0.847 nan 8.150 nan 0.000 0.473 532 A N -0.906 121.829 122.820 -0.142 0.000 2.132 532 A HA 0.230 4.550 4.320 -0.000 0.000 0.213 532 A C 1.230 178.738 177.584 -0.126 0.000 1.154 532 A CA 0.775 52.733 52.037 -0.132 0.000 0.753 532 A CB -0.390 18.551 19.000 -0.097 0.000 0.826 532 A HN 0.293 nan 8.150 nan 0.000 0.469 533 T N 1.766 116.248 114.554 -0.119 0.000 2.907 533 T HA 0.299 4.649 4.350 -0.000 0.000 0.298 533 T C 0.023 174.626 174.700 -0.162 0.000 1.017 533 T CA 0.101 62.130 62.100 -0.118 0.000 1.118 533 T CB 0.687 69.501 68.868 -0.090 0.000 0.948 533 T HN 0.325 nan 8.240 nan 0.000 0.531 534 K N 1.793 122.088 120.400 -0.176 0.000 2.118 534 K HA 0.530 4.850 4.320 -0.000 0.000 0.267 534 K C 0.332 176.768 176.600 -0.273 0.000 0.991 534 K CA -0.860 55.276 56.287 -0.253 0.000 0.916 534 K CB 1.227 33.577 32.500 -0.250 0.000 1.041 534 K HN 0.477 nan 8.250 nan 0.000 0.455 535 V N -0.728 118.921 119.914 -0.442 0.000 3.295 535 V HA 0.175 4.295 4.120 -0.000 0.000 0.308 535 V C 1.083 176.911 176.094 -0.444 0.000 1.068 535 V CA -0.496 61.530 62.300 -0.458 0.000 1.062 535 V CB 0.705 32.123 31.823 -0.674 0.000 1.162 535 V HN 1.079 nan 8.190 nan 0.000 0.456 536 W N 1.759 122.776 121.300 -0.472 0.000 2.335 536 W HA -0.132 4.527 4.660 -0.000 0.000 0.311 536 W C 2.201 178.564 176.519 -0.259 0.000 1.213 536 W CA 2.024 59.185 57.345 -0.306 0.000 1.274 536 W CB -0.310 29.020 29.460 -0.217 0.000 1.148 536 W HN 0.815 nan 8.180 nan 0.000 0.498 537 W N 0.150 121.189 121.300 -0.434 0.000 2.699 537 W HA 0.044 4.704 4.660 -0.000 0.000 0.249 537 W C 0.157 176.424 176.519 -0.419 0.000 1.280 537 W CA 0.424 57.343 57.345 -0.710 0.000 1.345 537 W CB -1.105 27.992 29.460 -0.605 0.000 1.128 537 W HN -0.095 nan 8.180 nan 0.000 0.642 538 D N 2.439 122.643 120.400 -0.327 0.000 2.508 538 D HA 0.063 4.703 4.640 -0.000 0.000 0.224 538 D C 0.722 176.892 176.300 -0.216 0.000 1.171 538 D CA 0.272 54.154 54.000 -0.196 0.000 1.006 538 D CB 0.487 40.983 40.800 -0.505 0.000 1.073 538 D HN -0.124 nan 8.370 nan 0.000 0.513 539 K N 1.975 122.288 120.400 -0.145 0.000 2.374 539 K HA 0.136 4.456 4.320 -0.000 0.000 0.202 539 K C 1.237 177.690 176.600 -0.245 0.000 1.040 539 K CA -0.058 56.121 56.287 -0.180 0.000 1.085 539 K CB 0.948 33.367 32.500 -0.135 0.000 0.873 539 K HN 0.279 nan 8.250 nan 0.000 0.539 540 K N 1.117 121.307 120.400 -0.351 0.000 2.141 540 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 540 K C 0.979 177.346 176.600 -0.387 0.000 1.045 540 K CA 0.276 56.287 56.287 -0.460 0.000 0.971 540 K CB 0.178 32.277 32.500 -0.669 0.000 0.795 540 K HN 0.061 nan 8.250 nan 0.000 0.459 541 S N 2.173 117.635 115.700 -0.396 0.000 2.580 541 S HA -0.021 4.449 4.470 -0.000 0.000 0.261 541 S C 0.063 174.496 174.600 -0.278 0.000 1.366 541 S CA -0.327 57.641 58.200 -0.388 0.000 0.996 541 S CB 0.399 63.359 63.200 -0.400 0.000 0.902 541 S HN 0.244 nan 8.310 nan 0.000 0.566 542 K N 0.000 120.255 120.400 -0.242 0.000 2.780 542 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 542 K CA 0.000 56.187 56.287 -0.168 0.000 0.838 542 K CB 0.000 32.418 32.500 -0.136 0.000 1.064 542 K HN 0.000 nan 8.250 nan 0.000 0.543