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 1tyv_1_A DATA FIRST_RESID 113 DATA SEQUENCE YSIEADKKFK YSVKLSDYPT LQDAASAAVD GLLIDRDYNF YGGETVDFGG DATA SEQUENCE KVLTIECKAK FIGDGNLIFT KLGKGSRIAG VFMESTTTPW VIKPWTDDNQ DATA SEQUENCE WLTDAAAVVA TLKQSKTDGY QPTVSDYVKF PGIETLLPPN AKGQNITSTL DATA SEQUENCE EIRECIGVEV HRASGLMAGF LFRGCHFCKM VDANNPSGGK DGIITFENLS DATA SEQUENCE GDWGKGNYVI GGRTSYGSVS SAQFLRNNGG FERDGGVIGF TSYRAGESGV DATA SEQUENCE KTWQGTVGST TSRNYNLQFR DSVVIYPVWD GFDLGADTXX XXXXXRPGDY DATA SEQUENCE PITQYPLHQL PLNHLIDNLL VRGALGVGFG MDGKGMYVSN ITVEDCAGSG DATA SEQUENCE AYLLTHESVF TNIAIIDTNT KDFQANQIYI SGACRVNGLR LIGIRSXXXX DATA SEQUENCE XLTIDAPNST VSGITGMVDP SRINVANLAE EGLGNIRANS FGYDSAAIKL DATA SEQUENCE RIHKLSKTLD SGALYSHING GAGSGSAYTQ LTAISGSTPD AVSLKVNHKD DATA SEQUENCE CRGAEIPFVP DIASDDFIKD SSCFLPYWEN NSTSLKALVK KPNGELVRLT DATA SEQUENCE LATL 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 113 Y HA 0.000 nan 4.550 nan 0.000 0.201 113 Y C 0.000 175.918 175.900 0.030 0.000 1.272 113 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 113 Y CB 0.000 38.480 38.460 0.034 0.000 1.050 114 S N 1.525 117.230 115.700 0.009 0.000 2.374 114 S HA -0.189 4.281 4.470 0.000 0.000 0.227 114 S C 1.738 176.272 174.600 -0.110 0.000 1.037 114 S CA 1.711 59.880 58.200 -0.050 0.000 1.024 114 S CB -0.653 62.571 63.200 0.040 0.000 0.861 114 S HN 0.393 nan 8.310 nan 0.000 0.456 115 I N 2.564 123.090 120.570 -0.074 0.000 2.226 115 I HA -0.136 4.034 4.170 0.000 0.000 0.245 115 I C 2.855 178.896 176.117 -0.126 0.000 1.100 115 I CA 1.776 63.037 61.300 -0.065 0.000 1.374 115 I CB -1.490 36.489 38.000 -0.035 0.000 1.057 115 I HN 0.577 nan 8.210 nan 0.000 0.413 116 E N 1.111 121.190 120.200 -0.203 0.000 2.047 116 E HA -0.178 4.172 4.350 0.000 0.000 0.191 116 E C 2.315 178.660 176.600 -0.426 0.000 0.987 116 E CA 1.309 57.545 56.400 -0.274 0.000 0.799 116 E CB 0.096 29.640 29.700 -0.260 0.000 0.752 116 E HN 0.386 nan 8.360 nan 0.000 0.449 117 A N 1.530 123.988 122.820 -0.603 0.000 1.883 117 A HA -0.220 4.100 4.320 0.000 0.000 0.217 117 A C 1.816 179.257 177.584 -0.239 0.000 1.186 117 A CA 1.950 53.665 52.037 -0.536 0.000 0.624 117 A CB -0.649 18.114 19.000 -0.395 0.000 0.822 117 A HN 0.288 nan 8.150 nan 0.000 0.444 118 D N -0.363 119.969 120.400 -0.114 0.000 2.221 118 D HA -0.102 4.538 4.640 0.000 0.000 0.204 118 D C 1.737 178.100 176.300 0.106 0.000 0.982 118 D CA 1.261 55.296 54.000 0.058 0.000 0.857 118 D CB -0.128 40.727 40.800 0.092 0.000 0.934 118 D HN 0.564 nan 8.370 nan 0.000 0.475 119 K N -0.107 120.263 120.400 -0.049 0.000 2.352 119 K HA 0.053 4.373 4.320 0.000 0.000 0.194 119 K C 1.687 178.223 176.600 -0.107 0.000 1.038 119 K CA 0.265 56.525 56.287 -0.045 0.000 1.023 119 K CB 0.477 32.933 32.500 -0.074 0.000 0.840 119 K HN 0.154 nan 8.250 nan 0.000 0.519 120 K N -0.400 119.826 120.400 -0.290 0.000 2.355 120 K HA 0.160 4.480 4.320 0.000 0.000 0.198 120 K C -0.240 176.130 176.600 -0.383 0.000 1.039 120 K CA -0.146 55.905 56.287 -0.394 0.000 1.075 120 K CB 0.379 32.532 32.500 -0.579 0.000 0.870 120 K HN -0.200 nan 8.250 nan 0.000 0.540 121 F N 2.122 122.070 119.950 -0.003 0.000 2.507 121 F HA 0.396 4.923 4.527 0.000 0.000 0.327 121 F C 0.186 176.000 175.800 0.023 0.000 1.068 121 F CA -1.719 56.264 58.000 -0.027 0.000 0.965 121 F CB 1.507 40.442 39.000 -0.109 0.000 1.192 121 F HN -0.231 nan 8.300 nan 0.000 0.476 122 K N 1.564 122.119 120.400 0.257 0.000 2.368 122 K HA 0.188 4.508 4.320 0.000 0.000 0.282 122 K C -1.569 175.125 176.600 0.156 0.000 1.035 122 K CA 0.094 56.507 56.287 0.210 0.000 0.973 122 K CB -0.063 32.520 32.500 0.138 0.000 0.957 122 K HN 0.384 nan 8.250 nan 0.000 0.474 123 Y N 2.287 122.629 120.300 0.070 0.000 2.359 123 Y HA 0.351 4.901 4.550 0.000 0.000 0.334 123 Y C 0.431 176.358 175.900 0.045 0.000 1.058 123 Y CA 0.136 58.271 58.100 0.058 0.000 1.244 123 Y CB 1.394 39.882 38.460 0.047 0.000 1.187 123 Y HN 0.596 nan 8.280 nan 0.000 0.510 124 S N 2.812 118.586 115.700 0.123 0.000 2.563 124 S HA 0.649 5.120 4.470 0.000 0.000 0.279 124 S C -1.394 173.258 174.600 0.087 0.000 1.155 124 S CA -0.805 57.453 58.200 0.096 0.000 0.928 124 S CB 0.286 63.524 63.200 0.063 0.000 1.107 124 S HN 0.607 nan 8.310 nan 0.000 0.462 125 V N 2.255 122.232 119.914 0.106 0.000 2.850 125 V HA 0.868 4.989 4.120 0.000 0.000 0.315 125 V C -0.769 175.417 176.094 0.155 0.000 1.064 125 V CA -0.887 61.505 62.300 0.154 0.000 0.979 125 V CB 1.527 33.442 31.823 0.154 0.000 1.039 125 V HN 0.975 nan 8.190 nan 0.000 0.452 126 K N 2.525 123.058 120.400 0.222 0.000 2.378 126 K HA 0.558 4.878 4.320 0.000 0.000 0.252 126 K C 0.106 176.868 176.600 0.270 0.000 0.931 126 K CA -0.855 55.538 56.287 0.177 0.000 0.794 126 K CB 2.421 34.983 32.500 0.104 0.000 1.181 126 K HN 0.484 nan 8.250 nan 0.000 0.425 127 L N 2.605 123.957 121.223 0.215 0.000 2.129 127 L HA -0.228 4.112 4.340 0.000 0.000 0.212 127 L C 2.115 179.126 176.870 0.235 0.000 1.087 127 L CA 2.429 57.419 54.840 0.251 0.000 0.757 127 L CB -0.653 41.514 42.059 0.179 0.000 0.896 127 L HN 0.945 nan 8.230 nan 0.000 0.434 128 S N -2.106 113.681 115.700 0.145 0.000 2.469 128 S HA -0.151 4.319 4.470 0.000 0.000 0.238 128 S C 1.446 176.050 174.600 0.006 0.000 0.998 128 S CA 1.166 59.415 58.200 0.082 0.000 0.957 128 S CB -0.577 62.652 63.200 0.049 0.000 0.764 128 S HN 0.523 nan 8.310 nan 0.000 0.514 129 D N 0.009 120.365 120.400 -0.073 0.000 2.339 129 D HA 0.222 4.862 4.640 0.000 0.000 0.217 129 D C -0.579 175.278 176.300 -0.738 0.000 1.050 129 D CA 0.361 54.119 54.000 -0.404 0.000 0.856 129 D CB 0.140 40.593 40.800 -0.579 0.000 0.922 129 D HN 0.499 nan 8.370 nan 0.000 0.518 130 Y N -0.541 119.795 120.300 0.060 0.000 2.536 130 Y HA 0.294 4.844 4.550 0.000 0.000 0.347 130 Y C -1.541 174.420 175.900 0.102 0.000 1.000 130 Y CA -1.975 56.164 58.100 0.066 0.000 1.051 130 Y CB 1.568 40.057 38.460 0.049 0.000 1.259 130 Y HN -0.293 nan 8.280 nan 0.000 0.468 131 P HA 0.010 nan 4.420 nan 0.000 0.226 131 P C 0.117 177.596 177.300 0.298 0.000 1.161 131 P CA 0.884 64.111 63.100 0.213 0.000 0.804 131 P CB 0.752 32.541 31.700 0.148 0.000 0.829 132 T N -3.603 111.125 114.554 0.290 0.000 2.901 132 T HA 0.359 4.709 4.350 0.000 0.000 0.293 132 T C 0.613 175.376 174.700 0.105 0.000 1.084 132 T CA -0.784 61.503 62.100 0.311 0.000 1.008 132 T CB 1.436 70.434 68.868 0.218 0.000 1.170 132 T HN -0.200 nan 8.240 nan 0.000 0.509 133 L N 0.919 122.075 121.223 -0.112 0.000 2.141 133 L HA 0.104 4.444 4.340 0.000 0.000 0.209 133 L C 2.636 179.333 176.870 -0.287 0.000 1.094 133 L CA 1.940 56.562 54.840 -0.364 0.000 0.763 133 L CB -1.163 40.517 42.059 -0.632 0.000 0.908 133 L HN 0.924 nan 8.230 nan 0.000 0.437 134 Q N -0.316 119.354 119.800 -0.217 0.000 2.124 134 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 134 Q C 1.816 177.676 176.000 -0.233 0.000 0.977 134 Q CA 2.032 57.678 55.803 -0.262 0.000 0.850 134 Q CB -0.299 28.342 28.738 -0.162 0.000 0.901 134 Q HN 0.538 nan 8.270 nan 0.000 0.429 135 D N -0.276 120.038 120.400 -0.143 0.000 2.117 135 D HA -0.146 4.494 4.640 0.000 0.000 0.197 135 D C 1.603 177.619 176.300 -0.474 0.000 0.987 135 D CA 1.495 55.406 54.000 -0.149 0.000 0.829 135 D CB -0.262 40.582 40.800 0.073 0.000 0.961 135 D HN 0.422 nan 8.370 nan 0.000 0.460 136 A N 1.221 123.694 122.820 -0.578 0.000 1.898 136 A HA -0.036 4.284 4.320 0.000 0.000 0.216 136 A C 2.355 179.665 177.584 -0.457 0.000 1.181 136 A CA 2.160 53.704 52.037 -0.822 0.000 0.620 136 A CB -0.686 18.088 19.000 -0.376 0.000 0.819 136 A HN 0.234 nan 8.150 nan 0.000 0.442 137 A N -0.534 122.077 122.820 -0.348 0.000 1.908 137 A HA -0.095 4.225 4.320 0.000 0.000 0.218 137 A C 2.436 179.888 177.584 -0.220 0.000 1.181 137 A CA 2.132 53.996 52.037 -0.289 0.000 0.627 137 A CB -0.897 17.687 19.000 -0.694 0.000 0.818 137 A HN 0.448 nan 8.150 nan 0.000 0.445 138 S N -0.388 115.165 115.700 -0.246 0.000 2.382 138 S HA -0.010 4.460 4.470 0.000 0.000 0.228 138 S C 2.158 176.688 174.600 -0.117 0.000 1.027 138 S CA 1.141 59.246 58.200 -0.158 0.000 0.991 138 S CB -0.325 62.795 63.200 -0.134 0.000 0.823 138 S HN 0.793 nan 8.310 nan 0.000 0.469 139 A N 1.160 123.873 122.820 -0.177 0.000 2.072 139 A HA 0.547 4.867 4.320 0.000 0.000 0.216 139 A C 1.188 178.751 177.584 -0.035 0.000 1.156 139 A CA 0.545 52.524 52.037 -0.097 0.000 0.701 139 A CB -0.558 18.358 19.000 -0.140 0.000 0.816 139 A HN 0.481 nan 8.150 nan 0.000 0.458 140 A N -0.695 122.089 122.820 -0.060 0.000 2.483 140 A HA 0.421 4.741 4.320 0.000 0.000 0.238 140 A C 0.950 178.553 177.584 0.032 0.000 1.070 140 A CA 0.514 52.556 52.037 0.009 0.000 0.770 140 A CB 0.453 19.464 19.000 0.017 0.000 1.008 140 A HN 0.514 nan 8.150 nan 0.000 0.497 141 V N 0.754 120.703 119.914 0.058 0.000 3.159 141 V HA 0.098 4.218 4.120 0.000 0.000 0.234 141 V C 1.266 177.368 176.094 0.013 0.000 1.313 141 V CA 1.378 63.693 62.300 0.024 0.000 1.271 141 V CB 0.269 32.102 31.823 0.016 0.000 1.053 141 V HN 1.009 nan 8.190 nan 0.000 0.476 142 D N -0.271 120.163 120.400 0.056 0.000 3.093 142 D HA 0.229 4.869 4.640 0.000 0.000 0.206 142 D C 0.937 177.266 176.300 0.048 0.000 1.512 142 D CA 1.105 55.132 54.000 0.045 0.000 1.420 142 D CB 0.587 41.431 40.800 0.074 0.000 1.166 142 D HN 0.292 nan 8.370 nan 0.000 0.285 143 G N 0.496 109.341 108.800 0.076 0.000 2.434 143 G HA2 0.556 4.516 3.960 0.000 0.000 0.330 143 G HA3 0.556 4.516 3.960 0.000 0.000 0.330 143 G C -1.451 173.484 174.900 0.058 0.000 1.155 143 G CA -0.269 44.865 45.100 0.057 0.000 0.917 143 G HN 0.245 nan 8.290 nan 0.000 0.493 144 L N 1.387 122.639 121.223 0.047 0.000 2.482 144 L HA 0.609 4.949 4.340 0.000 0.000 0.269 144 L C -1.409 175.499 176.870 0.065 0.000 0.967 144 L CA -0.989 53.885 54.840 0.057 0.000 0.851 144 L CB 1.759 43.851 42.059 0.054 0.000 1.242 144 L HN 0.439 nan 8.230 nan 0.000 0.404 145 L N 6.192 127.458 121.223 0.072 0.000 2.282 145 L HA 0.601 4.941 4.340 0.000 0.000 0.288 145 L C -0.851 176.065 176.870 0.076 0.000 1.033 145 L CA -0.173 54.706 54.840 0.065 0.000 0.807 145 L CB 1.117 43.208 42.059 0.054 0.000 1.209 145 L HN 0.470 nan 8.230 nan 0.000 0.423 146 I N 5.788 126.392 120.570 0.058 0.000 2.282 146 I HA 0.209 4.379 4.170 0.000 0.000 0.290 146 I C 0.280 176.407 176.117 0.017 0.000 1.090 146 I CA -0.123 61.202 61.300 0.042 0.000 1.231 146 I CB 0.351 38.322 38.000 -0.049 0.000 1.434 146 I HN 0.674 nan 8.210 nan 0.000 0.487 147 D N 5.781 126.210 120.400 0.048 0.000 2.395 147 D HA 0.063 4.703 4.640 0.000 0.000 0.213 147 D C 0.439 176.764 176.300 0.042 0.000 1.110 147 D CA -0.226 53.795 54.000 0.035 0.000 0.835 147 D CB 0.554 41.377 40.800 0.038 0.000 0.965 147 D HN 0.579 nan 8.370 nan 0.000 0.505 148 R N -0.712 119.829 120.500 0.069 0.000 2.668 148 R HA 0.436 4.776 4.340 0.000 0.000 0.272 148 R C -1.433 174.941 176.300 0.123 0.000 1.019 148 R CA -0.799 55.353 56.100 0.086 0.000 0.894 148 R CB 0.768 31.133 30.300 0.110 0.000 1.228 148 R HN -0.372 nan 8.270 nan 0.000 0.460 149 D N 1.477 121.939 120.400 0.105 0.000 2.472 149 D HA -0.001 4.639 4.640 0.000 0.000 0.237 149 D C -1.113 175.348 176.300 0.269 0.000 1.141 149 D CA 0.774 54.859 54.000 0.142 0.000 0.875 149 D CB 0.456 41.309 40.800 0.088 0.000 1.192 149 D HN 0.429 nan 8.370 nan 0.000 0.450 150 Y N 2.078 122.517 120.300 0.232 0.000 2.326 150 Y HA 0.213 4.763 4.550 0.000 0.000 0.329 150 Y C -0.608 175.494 175.900 0.337 0.000 0.973 150 Y CA -0.869 57.420 58.100 0.315 0.000 1.162 150 Y CB 0.885 39.632 38.460 0.477 0.000 1.147 150 Y HN 0.196 nan 8.280 nan 0.000 0.456 151 N N 7.466 126.036 118.700 -0.216 0.000 2.414 151 N HA 0.193 4.933 4.740 0.000 0.000 0.256 151 N C -1.079 174.252 175.510 -0.298 0.000 1.029 151 N CA -0.009 52.929 53.050 -0.186 0.000 0.948 151 N CB 0.829 39.212 38.487 -0.173 0.000 1.102 151 N HN 0.550 nan 8.380 nan 0.000 0.496 152 F N 1.101 120.987 119.950 -0.106 0.000 2.483 152 F HA 0.598 5.125 4.527 0.000 0.000 0.329 152 F C -0.266 175.509 175.800 -0.041 0.000 1.064 152 F CA -1.479 56.465 58.000 -0.093 0.000 0.986 152 F CB 0.412 39.405 39.000 -0.013 0.000 1.218 152 F HN 0.310 nan 8.300 nan 0.000 0.484 153 Y N 0.135 120.535 120.300 0.167 0.000 2.387 153 Y HA 0.765 5.315 4.550 0.000 0.000 0.330 153 Y C 0.367 176.403 175.900 0.227 0.000 1.133 153 Y CA -2.138 55.998 58.100 0.060 0.000 1.152 153 Y CB 0.492 38.973 38.460 0.035 0.000 1.215 153 Y HN 1.020 nan 8.280 nan 0.000 0.466 154 G N 0.890 109.853 108.800 0.272 0.000 2.225 154 G HA2 0.365 4.325 3.960 0.000 0.000 0.245 154 G HA3 0.365 4.325 3.960 0.000 0.000 0.245 154 G C 0.910 175.945 174.900 0.224 0.000 1.249 154 G CA 0.127 45.368 45.100 0.236 0.000 0.919 154 G HN 1.932 nan 8.290 nan 0.000 0.486 155 G N 1.397 110.260 108.800 0.105 0.000 2.175 155 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 155 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 155 G C 0.397 175.286 174.900 -0.018 0.000 0.982 155 G CA 0.382 45.521 45.100 0.065 0.000 0.641 155 G HN 0.988 nan 8.290 nan 0.000 0.527 156 E N 1.463 121.500 120.200 -0.272 0.000 2.493 156 E HA 0.390 4.740 4.350 0.000 0.000 0.255 156 E C -0.133 176.334 176.600 -0.222 0.000 0.999 156 E CA 0.595 56.683 56.400 -0.520 0.000 0.934 156 E CB 0.197 29.392 29.700 -0.842 0.000 0.940 156 E HN 0.189 nan 8.360 nan 0.000 0.473 157 T N 3.856 118.342 114.554 -0.114 0.000 2.797 157 T HA 0.403 4.753 4.350 0.000 0.000 0.279 157 T C -0.780 173.854 174.700 -0.110 0.000 0.991 157 T CA -0.695 61.361 62.100 -0.074 0.000 0.979 157 T CB 1.423 70.272 68.868 -0.032 0.000 0.943 157 T HN 0.228 nan 8.240 nan 0.000 0.444 158 V N 3.047 122.878 119.914 -0.139 0.000 2.495 158 V HA 0.435 4.555 4.120 0.000 0.000 0.298 158 V C -0.413 175.420 176.094 -0.434 0.000 1.031 158 V CA -0.884 61.186 62.300 -0.382 0.000 0.871 158 V CB 1.889 33.331 31.823 -0.635 0.000 0.988 158 V HN 0.830 nan 8.190 nan 0.000 0.432 159 D N 3.212 123.338 120.400 -0.456 0.000 2.349 159 D HA 0.346 4.986 4.640 0.000 0.000 0.232 159 D C -0.026 176.017 176.300 -0.428 0.000 1.071 159 D CA -0.404 53.420 54.000 -0.292 0.000 0.832 159 D CB 1.269 41.972 40.800 -0.162 0.000 1.086 159 D HN 0.372 nan 8.370 nan 0.000 0.504 160 F N 1.578 121.449 119.950 -0.132 0.000 2.692 160 F HA 0.232 4.759 4.527 0.000 0.000 0.303 160 F C 2.121 177.869 175.800 -0.087 0.000 1.114 160 F CA 0.039 57.956 58.000 -0.139 0.000 1.361 160 F CB 0.118 39.017 39.000 -0.169 0.000 1.063 160 F HN 0.640 nan 8.300 nan 0.000 0.550 161 G N 0.602 109.423 108.800 0.035 0.000 2.296 161 G HA2 -0.163 3.797 3.960 0.000 0.000 0.282 161 G HA3 -0.163 3.797 3.960 0.000 0.000 0.282 161 G C 1.368 176.291 174.900 0.039 0.000 1.014 161 G CA 0.435 45.547 45.100 0.020 0.000 0.812 161 G HN 1.135 nan 8.290 nan 0.000 0.508 162 G N -1.632 107.206 108.800 0.064 0.000 2.155 162 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 162 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 162 G C 0.425 175.348 174.900 0.039 0.000 0.983 162 G CA 1.147 46.277 45.100 0.050 0.000 0.676 162 G HN 1.000 nan 8.290 nan 0.000 0.528 163 K N -0.128 120.301 120.400 0.048 0.000 2.237 163 K HA 0.474 4.794 4.320 0.000 0.000 0.270 163 K C 0.440 177.042 176.600 0.004 0.000 1.015 163 K CA -0.548 55.754 56.287 0.025 0.000 0.949 163 K CB 1.832 34.352 32.500 0.034 0.000 0.976 163 K HN 0.007 nan 8.250 nan 0.000 0.472 164 V N 5.465 125.375 119.914 -0.007 0.000 2.322 164 V HA 0.158 4.278 4.120 0.000 0.000 0.258 164 V C -0.044 176.034 176.094 -0.028 0.000 1.074 164 V CA -0.271 62.019 62.300 -0.017 0.000 0.909 164 V CB -0.592 31.225 31.823 -0.010 0.000 1.090 164 V HN 0.523 nan 8.190 nan 0.000 0.486 165 L N 3.730 124.918 121.223 -0.058 0.000 2.330 165 L HA 0.635 4.975 4.340 0.000 0.000 0.271 165 L C 0.289 177.122 176.870 -0.060 0.000 1.013 165 L CA -0.443 54.361 54.840 -0.060 0.000 0.816 165 L CB 2.185 44.185 42.059 -0.099 0.000 1.287 165 L HN 0.381 nan 8.230 nan 0.000 0.435 166 T N 2.913 117.448 114.554 -0.032 0.000 2.821 166 T HA 0.521 4.871 4.350 0.000 0.000 0.307 166 T C -0.102 174.592 174.700 -0.010 0.000 1.034 166 T CA -0.217 61.870 62.100 -0.022 0.000 0.953 166 T CB 0.215 69.078 68.868 -0.010 0.000 0.968 166 T HN 0.243 nan 8.240 nan 0.000 0.462 167 I N 3.014 123.577 120.570 -0.011 0.000 2.304 167 I HA 0.304 4.474 4.170 0.000 0.000 0.291 167 I C 0.569 176.719 176.117 0.055 0.000 1.018 167 I CA -0.503 60.813 61.300 0.026 0.000 1.260 167 I CB 1.004 39.021 38.000 0.028 0.000 1.390 167 I HN 0.517 nan 8.210 nan 0.000 0.475 168 E N 6.189 126.420 120.200 0.052 0.000 2.113 168 E HA 0.371 4.721 4.350 0.000 0.000 0.273 168 E C -1.391 175.236 176.600 0.045 0.000 0.924 168 E CA -0.649 55.778 56.400 0.045 0.000 0.764 168 E CB 1.119 30.838 29.700 0.032 0.000 1.104 168 E HN 0.632 nan 8.360 nan 0.000 0.406 169 C N 4.767 124.092 119.300 0.041 0.000 2.295 169 C HA 0.376 4.836 4.460 0.000 0.000 0.331 169 C C 0.768 175.754 174.990 -0.007 0.000 1.280 169 C CA -0.620 58.396 59.018 -0.003 0.000 1.746 169 C CB 0.203 27.930 27.740 -0.021 0.000 2.328 169 C HN 0.789 nan 8.230 nan 0.000 0.521 170 K N 1.281 121.664 120.400 -0.028 0.000 2.536 170 K HA 0.488 4.808 4.320 0.000 0.000 0.203 170 K C 0.108 176.677 176.600 -0.051 0.000 1.063 170 K CA 0.087 56.360 56.287 -0.024 0.000 1.063 170 K CB 0.815 33.310 32.500 -0.009 0.000 0.843 170 K HN 0.788 nan 8.250 nan 0.000 0.521 171 A N 0.898 123.667 122.820 -0.085 0.000 2.568 171 A HA 0.573 4.893 4.320 0.000 0.000 0.291 171 A C -1.457 176.044 177.584 -0.139 0.000 1.159 171 A CA -0.866 51.113 52.037 -0.096 0.000 0.679 171 A CB 1.137 20.108 19.000 -0.049 0.000 1.285 171 A HN 0.055 nan 8.150 nan 0.000 0.428 172 K N -0.312 120.043 120.400 -0.076 0.000 2.123 172 K HA 0.652 4.972 4.320 0.000 0.000 0.248 172 K C -1.700 174.962 176.600 0.103 0.000 0.969 172 K CA -0.272 56.036 56.287 0.035 0.000 0.882 172 K CB 1.008 33.592 32.500 0.139 0.000 1.080 172 K HN 0.368 nan 8.250 nan 0.000 0.441 173 F N 2.102 122.261 119.950 0.348 0.000 2.388 173 F HA 0.400 4.927 4.527 0.000 0.000 0.358 173 F C 0.043 176.113 175.800 0.450 0.000 1.122 173 F CA -0.999 57.260 58.000 0.432 0.000 1.056 173 F CB 0.580 39.770 39.000 0.318 0.000 1.155 173 F HN 0.198 nan 8.300 nan 0.000 0.461 174 I N 3.086 123.965 120.570 0.516 0.000 2.362 174 I HA 0.797 4.968 4.170 0.000 0.000 0.289 174 I C 0.269 176.190 176.117 -0.327 0.000 0.994 174 I CA -0.444 60.953 61.300 0.161 0.000 1.158 174 I CB 1.534 39.587 38.000 0.088 0.000 1.315 174 I HN 0.669 nan 8.210 nan 0.000 0.451 175 G N 4.121 112.618 108.800 -0.505 0.000 2.361 175 G HA2 0.193 4.154 3.960 0.000 0.000 0.299 175 G HA3 0.193 4.154 3.960 0.000 0.000 0.299 175 G C -2.112 172.486 174.900 -0.504 0.000 1.544 175 G CA -0.825 43.708 45.100 -0.946 0.000 0.860 175 G HN 0.384 nan 8.290 nan 0.000 0.610 176 D N -0.032 120.182 120.400 -0.310 0.000 2.210 176 D HA 0.702 5.342 4.640 0.000 0.000 0.249 176 D C 0.941 177.231 176.300 -0.018 0.000 1.062 176 D CA 1.518 55.459 54.000 -0.097 0.000 0.891 176 D CB 1.539 42.302 40.800 -0.061 0.000 1.186 176 D HN 1.519 nan 8.370 nan 0.000 0.432 177 G N 1.816 110.659 108.800 0.073 0.000 2.582 177 G HA2 -0.169 3.791 3.960 0.000 0.000 0.222 177 G HA3 -0.169 3.791 3.960 0.000 0.000 0.222 177 G C -0.884 174.142 174.900 0.210 0.000 1.311 177 G CA -0.953 44.221 45.100 0.123 0.000 0.915 177 G HN 0.482 nan 8.290 nan 0.000 0.528 178 N N -0.504 118.265 118.700 0.115 0.000 2.430 178 N HA 0.621 5.361 4.740 0.000 0.000 0.292 178 N C -0.490 174.885 175.510 -0.225 0.000 1.051 178 N CA -0.501 52.506 53.050 -0.072 0.000 0.917 178 N CB 1.807 40.220 38.487 -0.123 0.000 1.164 178 N HN 0.745 nan 8.380 nan 0.000 0.484 179 L N 3.013 123.846 121.223 -0.649 0.000 2.280 179 L HA 0.578 4.918 4.340 0.000 0.000 0.287 179 L C -1.160 175.368 176.870 -0.571 0.000 1.023 179 L CA -0.314 53.988 54.840 -0.898 0.000 0.819 179 L CB 0.260 41.363 42.059 -1.593 0.000 1.212 179 L HN 0.502 nan 8.230 nan 0.000 0.420 180 I N 5.759 126.150 120.570 -0.298 0.000 2.321 180 I HA 0.300 4.470 4.170 0.000 0.000 0.291 180 I C -0.821 175.390 176.117 0.156 0.000 0.998 180 I CA -0.323 60.897 61.300 -0.132 0.000 1.227 180 I CB 0.785 38.731 38.000 -0.090 0.000 1.368 180 I HN 0.373 nan 8.210 nan 0.000 0.466 181 F N 4.451 124.347 119.950 -0.089 0.000 2.415 181 F HA 0.514 5.041 4.527 0.000 0.000 0.348 181 F C 0.712 176.570 175.800 0.096 0.000 1.119 181 F CA -1.081 56.981 58.000 0.103 0.000 1.069 181 F CB 1.688 40.744 39.000 0.093 0.000 1.124 181 F HN 0.409 nan 8.300 nan 0.000 0.472 182 T N -0.819 113.915 114.554 0.301 0.000 2.901 182 T HA 0.465 4.815 4.350 0.000 0.000 0.293 182 T C -0.370 174.457 174.700 0.212 0.000 1.084 182 T CA -1.143 61.067 62.100 0.183 0.000 1.008 182 T CB 1.934 70.853 68.868 0.084 0.000 1.170 182 T HN 0.535 nan 8.240 nan 0.000 0.509 183 K N 0.356 120.841 120.400 0.141 0.000 3.148 183 K HA -0.143 4.177 4.320 0.000 0.000 0.267 183 K C -0.480 176.210 176.600 0.150 0.000 0.996 183 K CA 0.157 56.518 56.287 0.123 0.000 0.737 183 K CB -1.840 30.709 32.500 0.083 0.000 1.308 183 K HN 0.539 nan 8.250 nan 0.000 0.470 184 L N 0.684 121.978 121.223 0.117 0.000 2.312 184 L HA 0.293 4.633 4.340 0.000 0.000 0.281 184 L C 1.312 178.204 176.870 0.038 0.000 1.070 184 L CA -0.257 54.595 54.840 0.020 0.000 0.805 184 L CB 1.146 43.150 42.059 -0.092 0.000 1.174 184 L HN 0.302 nan 8.230 nan 0.000 0.434 185 G N 2.089 110.901 108.800 0.020 0.000 2.527 185 G HA2 0.070 4.030 3.960 0.000 0.000 0.248 185 G HA3 0.070 4.030 3.960 0.000 0.000 0.248 185 G C -0.350 174.571 174.900 0.035 0.000 1.231 185 G CA -0.501 44.617 45.100 0.029 0.000 0.838 185 G HN 0.634 nan 8.290 nan 0.000 0.570 186 K N 0.388 120.816 120.400 0.045 0.000 2.472 186 K HA 0.334 4.654 4.320 0.000 0.000 0.280 186 K C 1.244 177.866 176.600 0.036 0.000 1.028 186 K CA 1.024 57.344 56.287 0.055 0.000 1.045 186 K CB -0.065 32.462 32.500 0.044 0.000 0.902 186 K HN 1.086 nan 8.250 nan 0.000 0.478 187 G N 2.231 111.060 108.800 0.048 0.000 2.184 187 G HA2 -0.215 3.745 3.960 0.000 0.000 0.206 187 G HA3 -0.215 3.745 3.960 0.000 0.000 0.206 187 G C -0.108 174.807 174.900 0.026 0.000 0.995 187 G CA 0.015 45.135 45.100 0.033 0.000 0.651 187 G HN 0.622 nan 8.290 nan 0.000 0.511 188 S N 0.107 115.821 115.700 0.023 0.000 2.579 188 S HA 0.582 5.052 4.470 0.000 0.000 0.275 188 S C 0.421 175.038 174.600 0.028 0.000 1.345 188 S CA 0.230 58.426 58.200 -0.006 0.000 1.031 188 S CB 1.467 64.635 63.200 -0.054 0.000 0.892 188 S HN 0.640 nan 8.310 nan 0.000 0.529 189 R N 1.546 122.050 120.500 0.007 0.000 2.564 189 R HA 0.545 4.886 4.340 0.000 0.000 0.284 189 R C -1.740 174.585 176.300 0.041 0.000 1.031 189 R CA -0.432 55.690 56.100 0.038 0.000 0.904 189 R CB 0.806 31.084 30.300 -0.036 0.000 1.199 189 R HN 0.614 nan 8.270 nan 0.000 0.443 190 I N 3.376 124.016 120.570 0.116 0.000 2.389 190 I HA 0.524 4.694 4.170 0.000 0.000 0.288 190 I C -0.442 175.767 176.117 0.153 0.000 0.999 190 I CA -0.686 60.696 61.300 0.137 0.000 1.129 190 I CB 2.039 40.157 38.000 0.196 0.000 1.288 190 I HN 0.647 nan 8.210 nan 0.000 0.444 191 A N 4.015 126.903 122.820 0.114 0.000 2.371 191 A HA 0.736 5.056 4.320 0.000 0.000 0.311 191 A C 0.645 178.293 177.584 0.106 0.000 1.068 191 A CA 0.029 52.134 52.037 0.113 0.000 0.744 191 A CB 1.360 20.392 19.000 0.054 0.000 1.239 191 A HN 1.135 nan 8.150 nan 0.000 0.435 192 G N 0.693 109.562 108.800 0.115 0.000 2.148 192 G HA2 -0.056 3.904 3.960 0.000 0.000 0.254 192 G HA3 -0.056 3.904 3.960 0.000 0.000 0.254 192 G C 0.594 175.579 174.900 0.141 0.000 0.981 192 G CA 0.318 45.487 45.100 0.114 0.000 0.670 192 G HN 2.109 nan 8.290 nan 0.000 0.528 193 V N 0.073 120.083 119.914 0.159 0.000 2.694 193 V HA 0.507 4.627 4.120 0.000 0.000 0.306 193 V C 0.106 176.371 176.094 0.285 0.000 1.054 193 V CA 0.390 62.812 62.300 0.203 0.000 1.161 193 V CB 0.820 32.825 31.823 0.304 0.000 0.916 193 V HN 0.685 nan 8.190 nan 0.000 0.490 194 F N 8.302 128.311 119.950 0.098 0.000 2.496 194 F HA 0.633 5.160 4.527 0.000 0.000 0.341 194 F C -0.363 175.542 175.800 0.175 0.000 1.134 194 F CA -1.071 57.014 58.000 0.141 0.000 0.968 194 F CB 1.554 40.596 39.000 0.070 0.000 1.205 194 F HN 0.392 nan 8.300 nan 0.000 0.436 195 M N 4.645 124.279 119.600 0.056 0.000 2.318 195 M HA 0.406 4.886 4.480 0.000 0.000 0.347 195 M C -0.711 175.624 176.300 0.058 0.000 1.175 195 M CA -0.286 55.087 55.300 0.122 0.000 1.075 195 M CB 1.353 33.902 32.600 -0.086 0.000 1.614 195 M HN 0.694 nan 8.290 nan 0.000 0.456 196 E N 1.265 121.596 120.200 0.218 0.000 2.304 196 E HA 0.389 4.739 4.350 0.000 0.000 0.277 196 E C -0.981 175.688 176.600 0.115 0.000 0.898 196 E CA -0.342 56.169 56.400 0.184 0.000 0.764 196 E CB 1.718 31.619 29.700 0.335 0.000 1.216 196 E HN 0.775 nan 8.360 nan 0.000 0.419 197 S N 1.820 117.555 115.700 0.057 0.000 2.593 197 S HA 0.088 4.558 4.470 0.000 0.000 0.269 197 S C 1.134 175.724 174.600 -0.017 0.000 1.334 197 S CA 0.294 58.496 58.200 0.003 0.000 1.015 197 S CB 1.287 64.488 63.200 0.002 0.000 0.912 197 S HN 0.676 nan 8.310 nan 0.000 0.541 198 T N -1.788 112.729 114.554 -0.062 0.000 3.035 198 T HA 0.127 4.477 4.350 0.000 0.000 0.259 198 T C 0.719 175.392 174.700 -0.044 0.000 1.078 198 T CA 0.366 62.431 62.100 -0.059 0.000 1.132 198 T CB -0.591 68.222 68.868 -0.092 0.000 0.900 198 T HN 0.601 nan 8.240 nan 0.000 0.480 199 T N 2.857 117.387 114.554 -0.040 0.000 2.889 199 T HA 0.440 4.790 4.350 0.000 0.000 0.291 199 T C -0.373 174.300 174.700 -0.045 0.000 0.995 199 T CA -0.260 61.817 62.100 -0.038 0.000 1.092 199 T CB 1.309 70.162 68.868 -0.024 0.000 0.954 199 T HN 0.159 nan 8.240 nan 0.000 0.506 200 T N 6.230 120.739 114.554 -0.076 0.000 2.853 200 T HA 0.392 4.743 4.350 0.000 0.000 0.317 200 T C -2.077 172.521 174.700 -0.170 0.000 1.059 200 T CA -1.089 60.942 62.100 -0.116 0.000 0.954 200 T CB 0.861 69.641 68.868 -0.148 0.000 0.994 200 T HN 0.423 nan 8.240 nan 0.000 0.479 201 P HA 0.314 nan 4.420 nan 0.000 0.282 201 P C -0.813 176.361 177.300 -0.210 0.000 1.287 201 P CA -0.887 62.152 63.100 -0.102 0.000 0.792 201 P CB 1.097 32.806 31.700 0.015 0.000 1.163 202 W N 0.459 121.747 121.300 -0.020 0.000 2.311 202 W HA 0.387 5.047 4.660 0.000 0.000 0.310 202 W C 0.147 176.632 176.519 -0.057 0.000 1.274 202 W CA 0.032 57.352 57.345 -0.040 0.000 1.215 202 W CB 0.853 30.292 29.460 -0.035 0.000 1.227 202 W HN 0.113 nan 8.180 nan 0.000 0.523 203 V N 3.737 123.711 119.914 0.101 0.000 2.769 203 V HA 0.713 4.833 4.120 0.000 0.000 0.312 203 V C -0.276 175.762 176.094 -0.092 0.000 1.061 203 V CA -1.537 60.752 62.300 -0.019 0.000 0.931 203 V CB 1.378 33.162 31.823 -0.065 0.000 1.010 203 V HN 0.484 nan 8.190 nan 0.000 0.433 204 I N 0.147 120.566 120.570 -0.252 0.000 2.676 204 I HA 0.708 4.878 4.170 0.000 0.000 0.309 204 I C -0.224 175.667 176.117 -0.376 0.000 0.990 204 I CA -0.761 60.352 61.300 -0.311 0.000 1.168 204 I CB 1.770 39.549 38.000 -0.369 0.000 1.343 204 I HN 0.828 nan 8.210 nan 0.000 0.482 205 K N 5.381 125.545 120.400 -0.394 0.000 2.701 205 K HA 0.412 4.732 4.320 0.000 0.000 0.212 205 K C -2.496 173.779 176.600 -0.541 0.000 1.035 205 K CA -1.526 54.362 56.287 -0.665 0.000 1.048 205 K CB 1.397 33.382 32.500 -0.858 0.000 1.234 205 K HN 0.447 nan 8.250 nan 0.000 0.540 206 P HA 0.050 nan 4.420 nan 0.000 0.237 206 P C -1.427 176.183 177.300 0.516 0.000 1.723 206 P CA -0.083 63.141 63.100 0.207 0.000 0.882 206 P CB -0.858 31.016 31.700 0.291 0.000 1.810 207 W N -0.876 120.466 121.300 0.070 0.000 3.213 207 W HA 0.567 5.228 4.660 0.000 0.000 0.318 207 W C -0.520 175.978 176.519 -0.035 0.000 1.248 207 W CA -0.924 56.401 57.345 -0.033 0.000 1.187 207 W CB 0.130 29.421 29.460 -0.281 0.000 1.403 207 W HN -0.143 nan 8.180 nan 0.000 0.556 208 T N -1.939 112.694 114.554 0.132 0.000 2.849 208 T HA 0.216 4.566 4.350 0.000 0.000 0.276 208 T C 0.504 175.246 174.700 0.070 0.000 0.971 208 T CA -0.085 62.036 62.100 0.036 0.000 0.949 208 T CB 1.032 69.931 68.868 0.051 0.000 1.093 208 T HN 0.539 nan 8.240 nan 0.000 0.545 209 D N 0.296 120.711 120.400 0.025 0.000 2.309 209 D HA -0.063 4.577 4.640 0.000 0.000 0.212 209 D C 0.843 177.169 176.300 0.044 0.000 0.968 209 D CA 0.957 54.978 54.000 0.034 0.000 0.882 209 D CB -0.005 40.801 40.800 0.010 0.000 0.918 209 D HN 0.621 nan 8.370 nan 0.000 0.503 210 D N 0.203 120.629 120.400 0.043 0.000 2.368 210 D HA -0.032 4.608 4.640 0.000 0.000 0.218 210 D C 0.263 176.575 176.300 0.019 0.000 1.112 210 D CA -0.188 53.830 54.000 0.030 0.000 0.834 210 D CB 0.184 41.003 40.800 0.032 0.000 0.953 210 D HN -0.026 nan 8.370 nan 0.000 0.505 211 N N 1.755 120.477 118.700 0.036 0.000 2.747 211 N HA -0.192 4.548 4.740 0.000 0.000 0.249 211 N C -0.813 174.647 175.510 -0.083 0.000 1.107 211 N CA 0.538 53.554 53.050 -0.055 0.000 0.707 211 N CB -1.212 37.148 38.487 -0.210 0.000 1.054 211 N HN 0.362 nan 8.380 nan 0.000 0.555 212 Q N -0.629 119.191 119.800 0.034 0.000 2.230 212 Q HA 0.306 4.646 4.340 0.000 0.000 0.253 212 Q C -0.259 175.846 176.000 0.176 0.000 0.919 212 Q CA -0.601 55.259 55.803 0.095 0.000 0.908 212 Q CB 0.723 29.538 28.738 0.127 0.000 1.245 212 Q HN 0.289 nan 8.270 nan 0.000 0.437 213 W N 2.431 123.868 121.300 0.227 0.000 2.190 213 W HA 0.211 4.871 4.660 0.000 0.000 0.330 213 W C -0.340 176.324 176.519 0.242 0.000 1.299 213 W CA -0.352 57.163 57.345 0.283 0.000 1.215 213 W CB 0.473 30.098 29.460 0.276 0.000 1.147 213 W HN 0.335 nan 8.180 nan 0.000 0.563 214 L N 3.237 124.796 121.223 0.561 0.000 2.289 214 L HA 0.315 4.655 4.340 0.000 0.000 0.285 214 L C 1.127 178.256 176.870 0.431 0.000 1.049 214 L CA -0.239 54.806 54.840 0.342 0.000 0.804 214 L CB 1.413 43.575 42.059 0.171 0.000 1.195 214 L HN 0.623 nan 8.230 nan 0.000 0.428 215 T N -3.469 111.300 114.554 0.358 0.000 2.975 215 T HA 0.056 4.406 4.350 0.000 0.000 0.257 215 T C 0.248 175.154 174.700 0.344 0.000 1.003 215 T CA -0.392 61.963 62.100 0.425 0.000 0.932 215 T CB 0.077 69.149 68.868 0.339 0.000 1.087 215 T HN 0.416 nan 8.240 nan 0.000 0.512 216 D N 1.485 122.009 120.400 0.207 0.000 2.317 216 D HA 0.589 5.229 4.640 0.000 0.000 0.252 216 D C 1.457 177.805 176.300 0.080 0.000 1.174 216 D CA 0.164 54.240 54.000 0.128 0.000 0.866 216 D CB 1.300 42.149 40.800 0.083 0.000 1.127 216 D HN 0.166 nan 8.370 nan 0.000 0.467 217 A N 4.349 127.225 122.820 0.094 0.000 1.892 217 A HA -0.167 4.153 4.320 0.000 0.000 0.218 217 A C 2.149 179.717 177.584 -0.026 0.000 1.188 217 A CA 2.220 54.283 52.037 0.043 0.000 0.631 217 A CB -1.031 18.012 19.000 0.070 0.000 0.822 217 A HN 0.712 nan 8.150 nan 0.000 0.447 218 A N -0.509 122.303 122.820 -0.013 0.000 1.933 218 A HA 0.171 4.491 4.320 0.000 0.000 0.218 218 A C 2.483 180.040 177.584 -0.045 0.000 1.175 218 A CA 2.110 54.129 52.037 -0.030 0.000 0.628 218 A CB -0.928 18.062 19.000 -0.017 0.000 0.814 218 A HN 1.123 nan 8.150 nan 0.000 0.444 219 A N -0.652 122.147 122.820 -0.035 0.000 1.930 219 A HA 0.065 4.385 4.320 0.000 0.000 0.217 219 A C 2.181 179.708 177.584 -0.095 0.000 1.175 219 A CA 1.649 53.659 52.037 -0.044 0.000 0.627 219 A CB -0.729 18.266 19.000 -0.008 0.000 0.815 219 A HN 0.373 nan 8.150 nan 0.000 0.443 220 V N -0.491 119.333 119.914 -0.150 0.000 2.453 220 V HA -0.178 3.942 4.120 0.000 0.000 0.247 220 V C 2.516 178.488 176.094 -0.204 0.000 1.048 220 V CA 1.740 63.886 62.300 -0.256 0.000 1.049 220 V CB -0.645 30.856 31.823 -0.535 0.000 0.672 220 V HN 0.347 nan 8.190 nan 0.000 0.457 221 V N 0.608 120.431 119.914 -0.151 0.000 2.407 221 V HA -0.233 3.887 4.120 0.000 0.000 0.248 221 V C 2.673 178.703 176.094 -0.106 0.000 1.055 221 V CA 1.854 64.082 62.300 -0.120 0.000 1.049 221 V CB -1.041 30.725 31.823 -0.094 0.000 0.662 221 V HN 0.562 nan 8.190 nan 0.000 0.455 222 A N 0.501 123.264 122.820 -0.095 0.000 2.125 222 A HA -0.185 4.135 4.320 0.000 0.000 0.219 222 A C 2.329 179.862 177.584 -0.083 0.000 1.156 222 A CA 2.001 53.991 52.037 -0.078 0.000 0.671 222 A CB -0.723 18.238 19.000 -0.064 0.000 0.794 222 A HN 0.661 nan 8.150 nan 0.000 0.459 223 T N -2.439 112.046 114.554 -0.115 0.000 3.100 223 T HA 0.293 4.644 4.350 0.000 0.000 0.253 223 T C 0.596 175.239 174.700 -0.096 0.000 1.118 223 T CA -0.261 61.757 62.100 -0.137 0.000 1.058 223 T CB -0.624 68.112 68.868 -0.221 0.000 0.953 223 T HN 0.243 nan 8.240 nan 0.000 0.515 224 L N 2.485 123.681 121.223 -0.045 0.000 2.578 224 L HA 0.167 4.507 4.340 0.000 0.000 0.279 224 L C 0.358 177.353 176.870 0.209 0.000 1.227 224 L CA 0.524 55.412 54.840 0.079 0.000 0.900 224 L CB 0.186 42.281 42.059 0.061 0.000 1.144 224 L HN 0.529 nan 8.230 nan 0.000 0.496 225 K N 2.648 123.189 120.400 0.236 0.000 2.579 225 K HA 0.428 4.748 4.320 0.000 0.000 0.284 225 K C -1.525 174.934 176.600 -0.235 0.000 0.990 225 K CA -1.062 55.262 56.287 0.062 0.000 0.880 225 K CB 1.355 33.822 32.500 -0.055 0.000 1.488 225 K HN 0.319 nan 8.250 nan 0.000 0.425 226 Q N 1.223 120.658 119.800 -0.608 0.000 2.331 226 Q HA 0.405 4.745 4.340 0.000 0.000 0.257 226 Q C -1.145 174.638 176.000 -0.362 0.000 0.957 226 Q CA -0.434 54.930 55.803 -0.731 0.000 0.923 226 Q CB 1.725 29.892 28.738 -0.952 0.000 1.212 226 Q HN 0.605 nan 8.270 nan 0.000 0.443 227 S N 1.668 117.214 115.700 -0.257 0.000 2.578 227 S HA 0.260 4.730 4.470 0.000 0.000 0.272 227 S C -0.675 173.860 174.600 -0.108 0.000 1.145 227 S CA -0.699 57.405 58.200 -0.159 0.000 0.835 227 S CB 1.122 64.239 63.200 -0.138 0.000 1.104 227 S HN 0.623 nan 8.310 nan 0.000 0.458 228 K N 1.087 121.450 120.400 -0.062 0.000 2.387 228 K HA 0.259 4.580 4.320 0.000 0.000 0.198 228 K C 0.316 176.916 176.600 -0.001 0.000 1.022 228 K CA 0.092 56.369 56.287 -0.017 0.000 1.128 228 K CB 0.704 33.214 32.500 0.017 0.000 0.853 228 K HN 0.557 nan 8.250 nan 0.000 0.523 229 T N -0.948 113.573 114.554 -0.054 0.000 2.661 229 T HA 0.063 4.413 4.350 0.000 0.000 0.305 229 T C -1.543 172.978 174.700 -0.299 0.000 1.441 229 T CA -0.423 61.605 62.100 -0.121 0.000 0.999 229 T CB 1.112 69.992 68.868 0.020 0.000 1.650 229 T HN 0.171 nan 8.240 nan 0.000 0.489 230 D N -0.543 119.450 120.400 -0.680 0.000 2.723 230 D HA 0.061 4.701 4.640 0.000 0.000 0.236 230 D C -0.050 176.023 176.300 -0.379 0.000 1.138 230 D CA 2.891 56.553 54.000 -0.563 0.000 0.676 230 D CB -1.293 39.429 40.800 -0.130 0.000 1.069 230 D HN 1.204 nan 8.370 nan 0.000 0.430 231 G N -1.052 107.504 108.800 -0.407 0.000 2.341 231 G HA2 0.492 4.452 3.960 0.000 0.000 0.293 231 G HA3 0.492 4.452 3.960 0.000 0.000 0.293 231 G C -1.471 173.524 174.900 0.157 0.000 1.298 231 G CA -0.289 44.796 45.100 -0.025 0.000 0.868 231 G HN 0.778 nan 8.290 nan 0.000 0.540 232 Y N -1.822 118.543 120.300 0.108 0.000 2.597 232 Y HA 0.796 5.346 4.550 0.000 0.000 0.340 232 Y C -0.343 175.630 175.900 0.121 0.000 1.097 232 Y CA -1.384 56.796 58.100 0.135 0.000 1.037 232 Y CB 0.894 39.481 38.460 0.212 0.000 1.305 232 Y HN 0.617 nan 8.280 nan 0.000 0.463 233 Q N 3.299 123.247 119.800 0.247 0.000 2.297 233 Q HA 0.319 4.659 4.340 0.000 0.000 0.267 233 Q C -2.462 173.677 176.000 0.232 0.000 1.006 233 Q CA -1.735 54.168 55.803 0.166 0.000 0.896 233 Q CB 0.607 29.443 28.738 0.164 0.000 1.186 233 Q HN 0.385 nan 8.270 nan 0.000 0.392 234 P HA -0.039 nan 4.420 nan 0.000 0.269 234 P C -0.630 176.758 177.300 0.146 0.000 1.209 234 P CA 0.126 63.330 63.100 0.173 0.000 0.776 234 P CB 0.837 32.618 31.700 0.136 0.000 0.876 235 T N -2.709 111.897 114.554 0.088 0.000 2.864 235 T HA 0.301 4.651 4.350 0.000 0.000 0.289 235 T C 1.105 175.537 174.700 -0.448 0.000 1.082 235 T CA -0.369 61.678 62.100 -0.088 0.000 1.009 235 T CB 0.596 69.450 68.868 -0.022 0.000 1.234 235 T HN 0.132 nan 8.240 nan 0.000 0.526 236 V N -0.073 119.518 119.914 -0.539 0.000 2.568 236 V HA -0.096 4.024 4.120 0.000 0.000 0.253 236 V C 2.435 178.276 176.094 -0.421 0.000 1.072 236 V CA 2.179 63.994 62.300 -0.807 0.000 1.084 236 V CB -1.916 29.724 31.823 -0.304 0.000 0.676 236 V HN 1.000 nan 8.190 nan 0.000 0.469 237 S N -0.225 115.360 115.700 -0.192 0.000 2.447 237 S HA -0.181 4.289 4.470 0.000 0.000 0.233 237 S C 1.600 176.352 174.600 0.254 0.000 1.006 237 S CA 1.225 59.435 58.200 0.016 0.000 0.957 237 S CB -0.622 62.475 63.200 -0.172 0.000 0.773 237 S HN 0.668 nan 8.310 nan 0.000 0.507 238 D N 0.663 121.173 120.400 0.183 0.000 2.219 238 D HA -0.039 4.601 4.640 0.000 0.000 0.205 238 D C 1.302 177.847 176.300 0.408 0.000 0.970 238 D CA 0.848 55.071 54.000 0.372 0.000 0.851 238 D CB -0.239 40.851 40.800 0.484 0.000 0.943 238 D HN 0.416 nan 8.370 nan 0.000 0.488 239 Y N 0.815 121.227 120.300 0.187 0.000 2.274 239 Y HA -0.107 4.444 4.550 0.000 0.000 0.290 239 Y C 2.506 178.449 175.900 0.072 0.000 1.145 239 Y CA -0.081 58.091 58.100 0.120 0.000 1.203 239 Y CB -0.946 37.565 38.460 0.086 0.000 0.984 239 Y HN -0.128 nan 8.280 nan 0.000 0.533 240 V N -0.402 119.646 119.914 0.222 0.000 2.379 240 V HA -0.152 3.968 4.120 0.000 0.000 0.243 240 V C 2.358 178.381 176.094 -0.119 0.000 1.035 240 V CA 1.634 63.988 62.300 0.089 0.000 1.035 240 V CB -0.432 31.499 31.823 0.181 0.000 0.673 240 V HN 0.106 nan 8.190 nan 0.000 0.457 241 K N 0.720 120.983 120.400 -0.228 0.000 2.057 241 K HA -0.088 4.232 4.320 0.000 0.000 0.207 241 K C 0.269 176.350 176.600 -0.864 0.000 1.049 241 K CA 1.568 57.389 56.287 -0.777 0.000 0.931 241 K CB -0.208 31.693 32.500 -0.999 0.000 0.714 241 K HN 0.409 nan 8.250 nan 0.000 0.440 242 F N 1.372 121.296 119.950 -0.044 0.000 2.453 242 F HA 0.359 4.886 4.527 0.000 0.000 0.358 242 F C -2.307 173.496 175.800 0.005 0.000 1.129 242 F CA -3.054 54.934 58.000 -0.020 0.000 1.200 242 F CB 0.990 40.014 39.000 0.039 0.000 1.431 242 F HN -0.169 nan 8.300 nan 0.000 0.503 243 P HA 0.106 nan 4.420 nan 0.000 0.258 243 P C 0.970 178.305 177.300 0.058 0.000 1.172 243 P CA 1.300 64.427 63.100 0.044 0.000 0.762 243 P CB 0.491 32.186 31.700 -0.008 0.000 0.764 244 G N 3.403 112.226 108.800 0.038 0.000 2.194 244 G HA2 -0.319 3.641 3.960 0.000 0.000 0.236 244 G HA3 -0.319 3.641 3.960 0.000 0.000 0.236 244 G C 0.880 175.778 174.900 -0.004 0.000 0.987 244 G CA 0.129 45.232 45.100 0.005 0.000 0.635 244 G HN 0.555 nan 8.290 nan 0.000 0.520 245 I N 0.906 121.507 120.570 0.052 0.000 2.493 245 I HA -0.010 4.160 4.170 0.000 0.000 0.254 245 I C 2.389 178.467 176.117 -0.065 0.000 1.160 245 I CA 2.210 63.537 61.300 0.045 0.000 1.445 245 I CB -0.033 38.070 38.000 0.172 0.000 1.086 245 I HN 0.493 nan 8.210 nan 0.000 0.433 246 E N 0.171 120.237 120.200 -0.223 0.000 2.085 246 E HA -0.300 4.050 4.350 0.000 0.000 0.194 246 E C 1.943 178.358 176.600 -0.307 0.000 0.994 246 E CA 2.142 58.197 56.400 -0.575 0.000 0.801 246 E CB -0.078 29.126 29.700 -0.827 0.000 0.743 246 E HN 0.627 nan 8.360 nan 0.000 0.453 247 T N -1.778 112.664 114.554 -0.188 0.000 3.067 247 T HA 0.047 4.397 4.350 0.000 0.000 0.261 247 T C 1.836 176.477 174.700 -0.098 0.000 1.110 247 T CA 0.337 62.360 62.100 -0.128 0.000 1.113 247 T CB -0.048 68.765 68.868 -0.093 0.000 0.917 247 T HN 0.134 nan 8.240 nan 0.000 0.499 248 L N -0.121 121.049 121.223 -0.087 0.000 2.307 248 L HA 0.399 4.739 4.340 0.000 0.000 0.211 248 L C 1.008 177.828 176.870 -0.084 0.000 1.099 248 L CA -0.004 54.792 54.840 -0.073 0.000 0.816 248 L CB -0.259 41.766 42.059 -0.056 0.000 0.952 248 L HN 0.221 nan 8.230 nan 0.000 0.455 249 L N 2.425 123.598 121.223 -0.084 0.000 2.453 249 L HA 0.118 4.458 4.340 0.000 0.000 0.272 249 L C -1.799 175.005 176.870 -0.111 0.000 1.182 249 L CA -1.542 53.246 54.840 -0.086 0.000 0.858 249 L CB 0.268 42.306 42.059 -0.035 0.000 1.120 249 L HN -0.122 nan 8.230 nan 0.000 0.474 250 P HA 0.119 nan 4.420 nan 0.000 0.275 250 P C -2.189 175.017 177.300 -0.156 0.000 1.228 250 P CA -1.550 61.442 63.100 -0.179 0.000 0.786 250 P CB 0.377 31.911 31.700 -0.277 0.000 0.927 251 P HA -0.212 nan 4.420 nan 0.000 0.217 251 P C 0.888 178.141 177.300 -0.078 0.000 1.148 251 P CA 1.689 64.743 63.100 -0.077 0.000 0.828 251 P CB -0.330 31.334 31.700 -0.059 0.000 0.783 252 N N 0.319 118.931 118.700 -0.146 0.000 2.550 252 N HA -0.008 4.732 4.740 0.000 0.000 0.186 252 N C 1.387 176.828 175.510 -0.114 0.000 1.110 252 N CA 1.084 54.061 53.050 -0.122 0.000 0.912 252 N CB -1.138 37.257 38.487 -0.153 0.000 0.968 252 N HN 0.113 nan 8.380 nan 0.000 0.448 253 A N -0.624 122.097 122.820 -0.166 0.000 2.348 253 A HA 0.214 4.534 4.320 0.000 0.000 0.224 253 A C 0.339 177.952 177.584 0.049 0.000 1.227 253 A CA -0.216 51.790 52.037 -0.052 0.000 0.885 253 A CB 0.050 18.967 19.000 -0.138 0.000 0.933 253 A HN 0.188 nan 8.150 nan 0.000 0.506 254 K N -1.017 119.411 120.400 0.048 0.000 2.123 254 K HA 0.506 4.826 4.320 0.000 0.000 0.259 254 K C 0.815 177.478 176.600 0.104 0.000 0.960 254 K CA 0.074 56.427 56.287 0.111 0.000 0.872 254 K CB 1.245 33.813 32.500 0.113 0.000 1.079 254 K HN 0.417 nan 8.250 nan 0.000 0.440 255 G N 1.690 110.561 108.800 0.119 0.000 2.225 255 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 255 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 255 G C -0.198 174.748 174.900 0.077 0.000 1.024 255 G CA 0.173 45.326 45.100 0.088 0.000 0.784 255 G HN 0.587 nan 8.290 nan 0.000 0.507 256 Q N -0.416 119.438 119.800 0.090 0.000 2.394 256 Q HA 0.405 4.745 4.340 0.000 0.000 0.248 256 Q C 0.705 176.749 176.000 0.073 0.000 0.992 256 Q CA 0.060 55.916 55.803 0.088 0.000 0.888 256 Q CB 0.635 29.440 28.738 0.113 0.000 1.257 256 Q HN 0.384 nan 8.270 nan 0.000 0.462 257 N N 2.061 120.797 118.700 0.060 0.000 2.636 257 N HA 0.138 4.879 4.740 0.000 0.000 0.287 257 N C -1.296 174.238 175.510 0.038 0.000 1.817 257 N CA -0.052 53.026 53.050 0.047 0.000 0.842 257 N CB 0.578 39.088 38.487 0.037 0.000 1.353 257 N HN 0.417 nan 8.380 nan 0.000 0.500 258 I N 2.034 122.631 120.570 0.044 0.000 2.312 258 I HA 0.340 4.510 4.170 0.000 0.000 0.291 258 I C 0.008 176.141 176.117 0.027 0.000 1.031 258 I CA 0.042 61.361 61.300 0.030 0.000 1.293 258 I CB 0.673 38.690 38.000 0.028 0.000 1.403 258 I HN 0.113 nan 8.210 nan 0.000 0.484 259 T N 3.394 117.955 114.554 0.012 0.000 3.097 259 T HA 0.156 4.506 4.350 0.000 0.000 0.332 259 T C -0.340 174.358 174.700 -0.003 0.000 1.269 259 T CA -0.597 61.500 62.100 -0.005 0.000 1.076 259 T CB 1.869 70.723 68.868 -0.024 0.000 1.209 259 T HN 0.478 nan 8.240 nan 0.000 0.474 260 S N 2.328 118.023 115.700 -0.009 0.000 2.434 260 S HA 0.542 5.012 4.470 0.000 0.000 0.318 260 S C -0.317 174.229 174.600 -0.089 0.000 1.062 260 S CA -0.375 57.865 58.200 0.066 0.000 1.116 260 S CB -0.143 63.118 63.200 0.102 0.000 0.977 260 S HN 0.657 nan 8.310 nan 0.000 0.480 261 T N 5.741 120.227 114.554 -0.114 0.000 2.779 261 T HA 0.391 4.741 4.350 0.000 0.000 0.280 261 T C -0.635 173.788 174.700 -0.462 0.000 0.987 261 T CA -0.471 61.431 62.100 -0.330 0.000 0.966 261 T CB 1.083 69.801 68.868 -0.249 0.000 0.933 261 T HN 0.538 nan 8.240 nan 0.000 0.442 262 L N 3.810 124.656 121.223 -0.628 0.000 2.261 262 L HA 0.434 4.774 4.340 0.000 0.000 0.289 262 L C 0.165 176.693 176.870 -0.570 0.000 1.059 262 L CA -0.181 54.268 54.840 -0.652 0.000 0.816 262 L CB 0.417 42.150 42.059 -0.544 0.000 1.191 262 L HN 0.658 nan 8.230 nan 0.000 0.431 263 E N 5.765 125.652 120.200 -0.520 0.000 2.113 263 E HA 0.315 4.666 4.350 0.000 0.000 0.273 263 E C -1.134 175.260 176.600 -0.343 0.000 0.924 263 E CA -0.778 55.381 56.400 -0.402 0.000 0.764 263 E CB 0.869 30.400 29.700 -0.282 0.000 1.104 263 E HN 0.514 nan 8.360 nan 0.000 0.406 264 I N 5.046 125.390 120.570 -0.377 0.000 2.304 264 I HA 0.292 4.462 4.170 0.000 0.000 0.291 264 I C 0.230 176.297 176.117 -0.083 0.000 1.018 264 I CA -0.269 60.917 61.300 -0.190 0.000 1.260 264 I CB 0.856 38.699 38.000 -0.261 0.000 1.390 264 I HN 0.579 nan 8.210 nan 0.000 0.475 265 R N 5.698 126.200 120.500 0.003 0.000 2.387 265 R HA 0.316 4.656 4.340 0.000 0.000 0.314 265 R C -0.208 176.127 176.300 0.059 0.000 0.958 265 R CA -0.290 55.818 56.100 0.014 0.000 0.846 265 R CB 0.733 31.032 30.300 -0.002 0.000 1.147 265 R HN 0.640 nan 8.270 nan 0.000 0.447 266 E N 1.429 121.667 120.200 0.063 0.000 2.269 266 E HA -0.263 4.087 4.350 0.000 0.000 0.223 266 E C -0.984 175.690 176.600 0.124 0.000 1.244 266 E CA 0.543 56.998 56.400 0.091 0.000 0.713 266 E CB -1.280 28.464 29.700 0.073 0.000 1.178 266 E HN 0.504 nan 8.360 nan 0.000 0.370 267 C N -0.066 119.324 119.300 0.148 0.000 2.486 267 C HA 0.765 5.225 4.460 0.000 0.000 0.348 267 C C 0.533 175.652 174.990 0.215 0.000 1.203 267 C CA -0.678 58.441 59.018 0.168 0.000 1.911 267 C CB 0.917 28.755 27.740 0.164 0.000 2.340 267 C HN 0.353 nan 8.230 nan 0.000 0.511 268 I N 1.199 121.899 120.570 0.217 0.000 2.533 268 I HA 0.511 4.681 4.170 0.000 0.000 0.290 268 I C 0.757 177.016 176.117 0.238 0.000 1.056 268 I CA 0.092 61.560 61.300 0.280 0.000 1.057 268 I CB 1.672 39.845 38.000 0.287 0.000 1.240 268 I HN 0.970 nan 8.210 nan 0.000 0.423 269 G N 4.330 113.302 108.800 0.286 0.000 2.246 269 G HA2 -0.167 3.793 3.960 0.000 0.000 0.273 269 G HA3 -0.167 3.793 3.960 0.000 0.000 0.273 269 G C -0.385 174.622 174.900 0.179 0.000 1.055 269 G CA -0.201 45.030 45.100 0.217 0.000 0.851 269 G HN 0.403 nan 8.290 nan 0.000 0.500 270 V N -0.026 120.017 119.914 0.214 0.000 2.483 270 V HA 0.597 4.717 4.120 0.000 0.000 0.295 270 V C 0.245 176.495 176.094 0.260 0.000 1.035 270 V CA -0.652 61.774 62.300 0.210 0.000 0.896 270 V CB 1.844 33.800 31.823 0.221 0.000 0.986 270 V HN 0.416 nan 8.190 nan 0.000 0.447 271 E N 2.861 123.210 120.200 0.247 0.000 2.222 271 E HA 0.602 4.952 4.350 0.000 0.000 0.267 271 E C -1.533 175.275 176.600 0.347 0.000 0.884 271 E CA -0.703 55.870 56.400 0.288 0.000 0.764 271 E CB 2.755 32.660 29.700 0.342 0.000 1.169 271 E HN 0.404 nan 8.360 nan 0.000 0.413 272 V N 3.836 123.925 119.914 0.293 0.000 2.357 272 V HA 0.239 4.359 4.120 0.000 0.000 0.284 272 V C -0.392 175.764 176.094 0.104 0.000 1.018 272 V CA -0.617 61.827 62.300 0.239 0.000 0.841 272 V CB 0.899 32.852 31.823 0.216 0.000 0.991 272 V HN 0.635 nan 8.190 nan 0.000 0.437 273 H N 4.735 123.832 119.070 0.045 0.000 2.492 273 H HA 0.491 5.047 4.556 0.000 0.000 0.345 273 H C 0.166 175.501 175.328 0.012 0.000 1.136 273 H CA -0.801 55.263 56.048 0.027 0.000 1.202 273 H CB 1.400 31.184 29.762 0.037 0.000 1.524 273 H HN 0.546 nan 8.280 nan 0.000 0.506 274 R N 0.180 120.730 120.500 0.084 0.000 3.416 274 R HA -0.170 4.170 4.340 0.000 0.000 0.263 274 R C -0.204 176.117 176.300 0.036 0.000 1.053 274 R CA 0.309 56.447 56.100 0.063 0.000 0.705 274 R CB -1.475 28.886 30.300 0.101 0.000 1.124 274 R HN 0.616 nan 8.270 nan 0.000 0.444 275 A N 0.400 123.180 122.820 -0.067 0.000 2.351 275 A HA 0.618 4.938 4.320 0.000 0.000 0.257 275 A C 0.528 178.070 177.584 -0.069 0.000 1.087 275 A CA 0.366 52.326 52.037 -0.128 0.000 0.798 275 A CB 1.404 20.053 19.000 -0.584 0.000 1.033 275 A HN 0.304 nan 8.150 nan 0.000 0.488 276 S N -0.959 114.765 115.700 0.040 0.000 2.790 276 S HA 0.889 5.359 4.470 0.000 0.000 0.292 276 S C -0.274 174.124 174.600 -0.336 0.000 1.197 276 S CA 0.295 58.481 58.200 -0.023 0.000 0.851 276 S CB 1.456 64.723 63.200 0.111 0.000 1.217 276 S HN 2.509 nan 8.310 nan 0.000 0.526 277 G N 0.008 108.343 108.800 -0.774 0.000 2.356 277 G HA2 0.350 4.310 3.960 0.000 0.000 0.300 277 G HA3 0.350 4.310 3.960 0.000 0.000 0.300 277 G C -2.532 172.082 174.900 -0.477 0.000 1.331 277 G CA -0.759 43.627 45.100 -1.191 0.000 0.905 277 G HN 0.792 nan 8.290 nan 0.000 0.587 278 L N 0.724 121.800 121.223 -0.245 0.000 2.376 278 L HA 0.552 4.892 4.340 0.000 0.000 0.275 278 L C 0.657 177.538 176.870 0.017 0.000 0.987 278 L CA -0.884 53.962 54.840 0.010 0.000 0.828 278 L CB 1.789 43.926 42.059 0.130 0.000 1.249 278 L HN 0.710 nan 8.230 nan 0.000 0.409 279 M N 1.038 120.665 119.600 0.046 0.000 2.461 279 M HA -0.186 4.294 4.480 0.000 0.000 0.203 279 M C -0.030 176.268 176.300 -0.004 0.000 0.428 279 M CA 0.715 56.039 55.300 0.041 0.000 0.509 279 M CB -1.903 30.717 32.600 0.034 0.000 1.851 279 M HN 0.717 nan 8.290 nan 0.000 0.834 280 A N -0.111 122.693 122.820 -0.026 0.000 2.304 280 A HA 0.857 5.177 4.320 0.000 0.000 0.301 280 A C 0.788 178.266 177.584 -0.176 0.000 1.132 280 A CA 0.350 52.306 52.037 -0.134 0.000 0.819 280 A CB 1.112 20.041 19.000 -0.119 0.000 1.094 280 A HN 0.800 nan 8.150 nan 0.000 0.492 281 G N -0.312 108.210 108.800 -0.465 0.000 2.659 281 G HA2 0.634 4.594 3.960 0.000 0.000 0.296 281 G HA3 0.634 4.594 3.960 0.000 0.000 0.296 281 G C -1.522 172.826 174.900 -0.919 0.000 1.369 281 G CA -0.439 44.412 45.100 -0.416 0.000 0.937 281 G HN 0.430 nan 8.290 nan 0.000 0.485 282 F N 0.735 120.586 119.950 -0.164 0.000 2.539 282 F HA 0.543 5.070 4.527 0.000 0.000 0.328 282 F C -0.366 175.228 175.800 -0.343 0.000 1.148 282 F CA -0.852 56.984 58.000 -0.273 0.000 0.940 282 F CB 2.457 41.339 39.000 -0.197 0.000 1.194 282 F HN 0.380 nan 8.300 nan 0.000 0.438 283 L N 4.606 125.601 121.223 -0.379 0.000 2.349 283 L HA 0.658 4.998 4.340 0.000 0.000 0.278 283 L C -1.745 174.822 176.870 -0.505 0.000 0.996 283 L CA -0.518 54.109 54.840 -0.356 0.000 0.825 283 L CB 0.640 42.535 42.059 -0.274 0.000 1.243 283 L HN 0.370 nan 8.230 nan 0.000 0.412 284 F N 4.760 124.505 119.950 -0.340 0.000 2.334 284 F HA 0.521 5.048 4.527 0.000 0.000 0.367 284 F C 0.454 176.160 175.800 -0.157 0.000 1.115 284 F CA -0.375 57.487 58.000 -0.230 0.000 1.116 284 F CB 0.890 39.724 39.000 -0.278 0.000 1.230 284 F HN 0.439 nan 8.300 nan 0.000 0.484 285 R N 1.998 122.488 120.500 -0.016 0.000 2.265 285 R HA 0.516 4.856 4.340 0.000 0.000 0.328 285 R C 0.787 177.078 176.300 -0.015 0.000 0.969 285 R CA 0.045 56.121 56.100 -0.040 0.000 0.832 285 R CB 0.884 31.137 30.300 -0.080 0.000 1.139 285 R HN 0.878 nan 8.270 nan 0.000 0.457 286 G N 2.998 111.773 108.800 -0.041 0.000 2.198 286 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 286 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 286 G C -0.081 174.773 174.900 -0.076 0.000 1.025 286 G CA 0.204 45.273 45.100 -0.051 0.000 0.769 286 G HN 0.624 nan 8.290 nan 0.000 0.507 287 C N -0.776 118.463 119.300 -0.102 0.000 2.351 287 C HA 0.869 5.330 4.460 0.000 0.000 0.359 287 C C 0.380 175.107 174.990 -0.439 0.000 1.193 287 C CA -0.559 58.423 59.018 -0.059 0.000 2.270 287 C CB 1.098 28.966 27.740 0.214 0.000 2.369 287 C HN 0.606 nan 8.230 nan 0.000 0.553 288 H N -1.114 117.987 119.070 0.053 0.000 2.894 288 H HA 0.484 5.040 4.556 0.000 0.000 0.367 288 H C -0.344 174.947 175.328 -0.062 0.000 1.144 288 H CA -0.642 55.303 56.048 -0.173 0.000 1.180 288 H CB 0.607 30.259 29.762 -0.182 0.000 1.758 288 H HN 0.574 nan 8.280 nan 0.000 0.541 289 F N -0.951 119.072 119.950 0.122 0.000 3.091 289 F HA -0.277 4.250 4.527 0.000 0.000 0.288 289 F C -0.306 175.545 175.800 0.086 0.000 0.907 289 F CA -0.133 57.925 58.000 0.097 0.000 1.028 289 F CB -2.244 36.822 39.000 0.110 0.000 1.022 289 F HN 0.351 nan 8.300 nan 0.000 0.665 290 C N 0.602 119.956 119.300 0.089 0.000 2.397 290 C HA 0.786 5.246 4.460 0.000 0.000 0.343 290 C C 0.440 175.413 174.990 -0.028 0.000 1.188 290 C CA -1.074 58.000 59.018 0.093 0.000 1.992 290 C CB 1.961 29.792 27.740 0.151 0.000 2.358 290 C HN 0.330 nan 8.230 nan 0.000 0.518 291 K N 1.441 121.850 120.400 0.015 0.000 2.469 291 K HA 0.591 4.911 4.320 0.000 0.000 0.254 291 K C -1.214 175.378 176.600 -0.012 0.000 0.939 291 K CA -0.695 55.594 56.287 0.003 0.000 0.812 291 K CB 1.970 34.476 32.500 0.010 0.000 1.301 291 K HN 0.453 nan 8.250 nan 0.000 0.433 292 M N 3.051 122.649 119.600 -0.004 0.000 2.036 292 M HA 0.248 4.728 4.480 0.000 0.000 0.337 292 M C -1.729 174.515 176.300 -0.093 0.000 1.012 292 M CA -0.598 54.690 55.300 -0.019 0.000 0.962 292 M CB 1.037 33.630 32.600 -0.012 0.000 1.423 292 M HN 0.331 nan 8.290 nan 0.000 0.405 293 V N 5.041 124.819 119.914 -0.226 0.000 2.435 293 V HA 0.396 4.516 4.120 0.000 0.000 0.290 293 V C -0.179 175.813 176.094 -0.169 0.000 1.030 293 V CA -0.601 61.532 62.300 -0.278 0.000 0.881 293 V CB 1.606 33.045 31.823 -0.640 0.000 0.983 293 V HN 0.881 nan 8.190 nan 0.000 0.445 294 D N 2.242 122.616 120.400 -0.044 0.000 2.686 294 D HA -0.181 4.460 4.640 0.000 0.000 0.235 294 D C 0.645 176.957 176.300 0.021 0.000 1.160 294 D CA 1.188 55.200 54.000 0.019 0.000 0.645 294 D CB -0.680 40.140 40.800 0.035 0.000 1.039 294 D HN 0.995 nan 8.370 nan 0.000 0.423 295 A N 0.847 123.681 122.820 0.024 0.000 2.566 295 A HA 0.031 4.351 4.320 0.000 0.000 0.245 295 A C 1.028 178.633 177.584 0.034 0.000 1.056 295 A CA 0.216 52.248 52.037 -0.008 0.000 0.757 295 A CB 0.157 19.177 19.000 0.033 0.000 0.979 295 A HN 0.239 nan 8.150 nan 0.000 0.508 296 N N 2.667 121.381 118.700 0.022 0.000 3.303 296 N HA -0.025 4.716 4.740 0.000 0.000 0.304 296 N C 0.328 175.877 175.510 0.064 0.000 1.302 296 N CA 0.396 53.477 53.050 0.053 0.000 1.213 296 N CB -1.098 37.434 38.487 0.074 0.000 1.481 296 N HN 0.777 nan 8.380 nan 0.000 0.546 297 N N 0.174 118.909 118.700 0.058 0.000 2.714 297 N HA -0.129 4.611 4.740 0.000 0.000 0.253 297 N C -2.373 173.191 175.510 0.090 0.000 1.024 297 N CA -0.214 52.876 53.050 0.065 0.000 0.726 297 N CB -0.043 38.476 38.487 0.054 0.000 0.908 297 N HN 0.371 nan 8.380 nan 0.000 0.542 298 P HA 0.032 nan 4.420 nan 0.000 0.271 298 P C -0.451 176.937 177.300 0.148 0.000 1.216 298 P CA 0.071 63.233 63.100 0.103 0.000 0.776 298 P CB 1.448 33.263 31.700 0.192 0.000 0.881 299 S N 1.878 117.671 115.700 0.155 0.000 2.430 299 S HA 0.487 4.958 4.470 0.000 0.000 0.289 299 S C 0.671 175.395 174.600 0.205 0.000 1.143 299 S CA -0.540 57.816 58.200 0.260 0.000 1.067 299 S CB -0.356 63.026 63.200 0.304 0.000 0.964 299 S HN 0.589 nan 8.310 nan 0.000 0.485 300 G N 3.222 112.162 108.800 0.233 0.000 2.606 300 G HA2 0.515 4.475 3.960 0.000 0.000 0.252 300 G HA3 0.515 4.475 3.960 0.000 0.000 0.252 300 G C 0.528 175.517 174.900 0.149 0.000 1.206 300 G CA -0.146 45.058 45.100 0.172 0.000 0.861 300 G HN 0.888 nan 8.290 nan 0.000 0.561 301 G N -0.591 108.266 108.800 0.096 0.000 2.940 301 G HA2 0.395 4.355 3.960 0.000 0.000 0.164 301 G HA3 0.395 4.355 3.960 0.000 0.000 0.164 301 G C 1.069 176.026 174.900 0.096 0.000 1.326 301 G CA 0.225 45.375 45.100 0.084 0.000 1.020 301 G HN 0.634 nan 8.290 nan 0.000 0.586 302 K N -0.197 120.248 120.400 0.074 0.000 2.062 302 K HA 0.020 4.340 4.320 0.000 0.000 0.205 302 K C 0.486 177.119 176.600 0.055 0.000 1.051 302 K CA 1.081 57.414 56.287 0.078 0.000 0.941 302 K CB -0.179 32.359 32.500 0.064 0.000 0.719 302 K HN 0.342 nan 8.250 nan 0.000 0.440 303 D N -0.179 120.239 120.400 0.031 0.000 2.423 303 D HA 0.208 4.848 4.640 0.000 0.000 0.255 303 D C -0.013 176.305 176.300 0.029 0.000 1.174 303 D CA 0.106 54.118 54.000 0.021 0.000 1.008 303 D CB 0.493 41.285 40.800 -0.015 0.000 1.101 303 D HN 0.306 nan 8.370 nan 0.000 0.516 304 G N -0.106 108.715 108.800 0.036 0.000 2.484 304 G HA2 0.120 4.081 3.960 0.000 0.000 0.235 304 G HA3 0.120 4.081 3.960 0.000 0.000 0.235 304 G C 1.313 176.236 174.900 0.038 0.000 1.282 304 G CA -0.297 44.833 45.100 0.049 0.000 0.857 304 G HN 0.434 nan 8.290 nan 0.000 0.571 305 I N 0.907 121.525 120.570 0.079 0.000 2.286 305 I HA 0.034 4.204 4.170 0.000 0.000 0.245 305 I C 0.688 176.899 176.117 0.157 0.000 1.104 305 I CA 1.146 62.527 61.300 0.134 0.000 1.397 305 I CB -0.177 37.937 38.000 0.190 0.000 1.072 305 I HN 0.260 nan 8.210 nan 0.000 0.417 306 I N 0.566 121.171 120.570 0.058 0.000 2.468 306 I HA 0.254 4.424 4.170 0.000 0.000 0.285 306 I C -0.928 175.078 176.117 -0.186 0.000 1.039 306 I CA -0.146 61.129 61.300 -0.041 0.000 1.074 306 I CB 1.901 39.836 38.000 -0.108 0.000 1.228 306 I HN -0.129 nan 8.210 nan 0.000 0.436 307 T N 5.754 120.153 114.554 -0.258 0.000 2.841 307 T HA 0.528 4.879 4.350 0.000 0.000 0.285 307 T C -0.737 173.693 174.700 -0.448 0.000 0.991 307 T CA -0.382 61.538 62.100 -0.299 0.000 0.966 307 T CB 0.998 69.752 68.868 -0.190 0.000 0.962 307 T HN 0.098 nan 8.240 nan 0.000 0.438 308 F N 2.499 122.270 119.950 -0.299 0.000 2.325 308 F HA 0.373 4.900 4.527 0.000 0.000 0.369 308 F C 0.677 176.374 175.800 -0.172 0.000 1.095 308 F CA -0.845 57.019 58.000 -0.226 0.000 1.082 308 F CB 1.064 39.838 39.000 -0.377 0.000 1.289 308 F HN 0.475 nan 8.300 nan 0.000 0.462 309 E N 2.880 123.062 120.200 -0.031 0.000 2.145 309 E HA 0.334 4.684 4.350 0.000 0.000 0.270 309 E C -0.883 175.659 176.600 -0.096 0.000 0.906 309 E CA -0.442 55.887 56.400 -0.119 0.000 0.761 309 E CB 0.709 30.293 29.700 -0.194 0.000 1.116 309 E HN 0.587 nan 8.360 nan 0.000 0.408 310 N N 4.596 123.222 118.700 -0.122 0.000 2.642 310 N HA 0.187 4.927 4.740 0.000 0.000 0.308 310 N C 0.416 175.804 175.510 -0.203 0.000 1.914 310 N CA -0.076 52.890 53.050 -0.140 0.000 0.893 310 N CB 0.664 39.077 38.487 -0.123 0.000 1.322 310 N HN 0.452 nan 8.380 nan 0.000 0.490 311 L N -0.914 120.193 121.223 -0.193 0.000 2.291 311 L HA 0.085 4.425 4.340 0.000 0.000 0.214 311 L C 0.129 176.896 176.870 -0.172 0.000 1.120 311 L CA 0.905 55.619 54.840 -0.209 0.000 0.799 311 L CB -0.009 41.942 42.059 -0.180 0.000 0.925 311 L HN 0.136 nan 8.230 nan 0.000 0.446 312 S N -1.193 114.434 115.700 -0.122 0.000 2.532 312 S HA 0.742 5.212 4.470 0.000 0.000 0.301 312 S C 0.269 174.843 174.600 -0.043 0.000 1.083 312 S CA -0.139 58.014 58.200 -0.078 0.000 1.025 312 S CB 2.054 65.223 63.200 -0.051 0.000 1.056 312 S HN 0.448 nan 8.310 nan 0.000 0.494 313 G N 2.516 111.306 108.800 -0.017 0.000 2.527 313 G HA2 -0.142 3.818 3.960 0.000 0.000 0.227 313 G HA3 -0.142 3.818 3.960 0.000 0.000 0.227 313 G C -1.330 173.598 174.900 0.046 0.000 1.291 313 G CA -0.524 44.597 45.100 0.035 0.000 0.904 313 G HN 0.656 nan 8.290 nan 0.000 0.577 314 D N -0.178 120.294 120.400 0.119 0.000 2.358 314 D HA 0.379 5.019 4.640 0.000 0.000 0.244 314 D C 0.372 176.818 176.300 0.243 0.000 1.163 314 D CA 0.072 54.172 54.000 0.167 0.000 0.945 314 D CB 0.277 41.129 40.800 0.087 0.000 1.152 314 D HN 0.400 nan 8.370 nan 0.000 0.451 315 W N 0.585 121.934 121.300 0.081 0.000 2.223 315 W HA 0.285 4.945 4.660 0.000 0.000 0.334 315 W C 1.333 177.936 176.519 0.141 0.000 1.334 315 W CA -0.041 57.348 57.345 0.074 0.000 1.246 315 W CB 0.179 29.649 29.460 0.017 0.000 1.184 315 W HN 0.226 nan 8.180 nan 0.000 0.563 316 G N 3.024 111.955 108.800 0.219 0.000 2.432 316 G HA2 0.299 4.259 3.960 0.000 0.000 0.239 316 G HA3 0.299 4.259 3.960 0.000 0.000 0.239 316 G C -0.876 174.054 174.900 0.050 0.000 1.291 316 G CA -0.315 44.801 45.100 0.026 0.000 0.863 316 G HN 0.439 nan 8.290 nan 0.000 0.560 317 K N 0.708 121.072 120.400 -0.060 0.000 2.523 317 K HA 0.523 4.843 4.320 0.000 0.000 0.257 317 K C 0.528 176.722 176.600 -0.677 0.000 0.932 317 K CA -0.163 55.953 56.287 -0.286 0.000 0.812 317 K CB 1.422 33.791 32.500 -0.219 0.000 1.326 317 K HN 1.285 nan 8.250 nan 0.000 0.433 318 G N 1.835 110.320 108.800 -0.525 0.000 2.148 318 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 318 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 318 G C -0.762 173.950 174.900 -0.314 0.000 0.981 318 G CA 0.365 45.262 45.100 -0.338 0.000 0.670 318 G HN 0.694 nan 8.290 nan 0.000 0.528 319 N N -0.078 118.260 118.700 -0.603 0.000 2.419 319 N HA 0.625 5.365 4.740 0.000 0.000 0.264 319 N C -0.815 174.152 175.510 -0.905 0.000 1.031 319 N CA -0.295 52.226 53.050 -0.882 0.000 0.951 319 N CB 0.673 38.356 38.487 -1.339 0.000 1.101 319 N HN 0.295 nan 8.380 nan 0.000 0.488 320 Y N 0.247 120.181 120.300 -0.610 0.000 2.576 320 Y HA 0.494 5.044 4.550 0.000 0.000 0.346 320 Y C -0.384 175.455 175.900 -0.102 0.000 1.018 320 Y CA -1.033 56.909 58.100 -0.263 0.000 1.050 320 Y CB 1.511 39.881 38.460 -0.150 0.000 1.280 320 Y HN 0.097 nan 8.280 nan 0.000 0.474 321 V N 4.638 124.667 119.914 0.190 0.000 2.350 321 V HA 0.402 4.522 4.120 0.000 0.000 0.285 321 V C -0.850 175.293 176.094 0.082 0.000 1.014 321 V CA -0.590 61.746 62.300 0.061 0.000 0.831 321 V CB 0.978 32.717 31.823 -0.139 0.000 1.000 321 V HN 0.443 nan 8.190 nan 0.000 0.433 322 I N 4.372 124.972 120.570 0.051 0.000 2.389 322 I HA 0.717 4.887 4.170 0.000 0.000 0.288 322 I C 0.779 176.944 176.117 0.080 0.000 0.999 322 I CA 0.108 61.440 61.300 0.053 0.000 1.129 322 I CB 0.816 38.795 38.000 -0.034 0.000 1.288 322 I HN 0.823 nan 8.210 nan 0.000 0.444 323 G N 4.504 113.393 108.800 0.148 0.000 2.752 323 G HA2 0.240 4.200 3.960 0.000 0.000 0.234 323 G HA3 0.240 4.200 3.960 0.000 0.000 0.234 323 G C 0.254 175.293 174.900 0.231 0.000 1.367 323 G CA 0.168 45.362 45.100 0.157 0.000 0.879 323 G HN 1.709 nan 8.290 nan 0.000 0.563 324 G N -1.204 107.689 108.800 0.155 0.000 2.750 324 G HA2 0.413 4.374 3.960 0.000 0.000 0.228 324 G HA3 0.413 4.374 3.960 0.000 0.000 0.228 324 G C -0.063 174.902 174.900 0.109 0.000 1.367 324 G CA 1.303 46.490 45.100 0.145 0.000 0.871 324 G HN 2.721 nan 8.290 nan 0.000 0.560 325 R N -2.065 118.475 120.500 0.066 0.000 2.716 325 R HA 0.836 5.176 4.340 0.000 0.000 0.271 325 R C -0.432 175.877 176.300 0.016 0.000 1.028 325 R CA -0.276 55.752 56.100 -0.120 0.000 0.883 325 R CB 1.379 31.599 30.300 -0.132 0.000 1.250 325 R HN 1.660 nan 8.270 nan 0.000 0.465 326 T N -1.661 112.864 114.554 -0.049 0.000 2.883 326 T HA 0.703 5.053 4.350 0.000 0.000 0.296 326 T C -0.734 173.973 174.700 0.011 0.000 1.117 326 T CA -0.842 61.303 62.100 0.075 0.000 1.006 326 T CB 2.031 71.030 68.868 0.219 0.000 1.191 326 T HN 0.499 nan 8.240 nan 0.000 0.508 327 S N 0.719 116.436 115.700 0.027 0.000 2.549 327 S HA 0.753 5.224 4.470 0.000 0.000 0.280 327 S C -1.327 173.230 174.600 -0.073 0.000 1.109 327 S CA -0.596 57.527 58.200 -0.128 0.000 0.905 327 S CB 0.552 63.626 63.200 -0.209 0.000 1.081 327 S HN 0.895 nan 8.310 nan 0.000 0.477 328 Y N 0.172 120.525 120.300 0.089 0.000 2.903 328 Y HA -0.067 4.483 4.550 0.000 0.000 0.466 328 Y C 0.844 176.789 175.900 0.076 0.000 1.201 328 Y CA 1.049 59.209 58.100 0.099 0.000 2.493 328 Y CB -1.518 37.068 38.460 0.210 0.000 1.237 328 Y HN 1.763 nan 8.280 nan 0.000 0.633 329 G N -1.138 107.854 108.800 0.320 0.000 2.785 329 G HA2 0.127 4.087 3.960 0.000 0.000 0.686 329 G HA3 0.127 4.087 3.960 0.000 0.000 0.686 329 G C 0.312 175.262 174.900 0.084 0.000 1.155 329 G CA -0.028 45.179 45.100 0.179 0.000 0.760 329 G HN 1.132 nan 8.290 nan 0.000 0.624 330 S N -0.444 115.315 115.700 0.098 0.000 2.428 330 S HA 0.184 4.654 4.470 0.000 0.000 0.230 330 S C 1.818 176.364 174.600 -0.091 0.000 1.014 330 S CA 1.969 60.191 58.200 0.037 0.000 0.957 330 S CB -0.205 63.107 63.200 0.186 0.000 0.784 330 S HN 1.778 nan 8.310 nan 0.000 0.499 331 V N -1.916 117.972 119.914 -0.043 0.000 5.502 331 V HA 0.582 4.703 4.120 0.000 0.000 0.283 331 V C 0.086 176.150 176.094 -0.050 0.000 1.523 331 V CA -0.966 61.289 62.300 -0.074 0.000 0.749 331 V CB 0.390 32.188 31.823 -0.042 0.000 1.393 331 V HN 0.032 nan 8.190 nan 0.000 0.425 332 S N 0.728 116.412 115.700 -0.027 0.000 2.580 332 S HA 0.300 4.770 4.470 0.000 0.000 0.274 332 S C 1.235 175.875 174.600 0.066 0.000 1.329 332 S CA 0.149 58.354 58.200 0.009 0.000 1.036 332 S CB 1.215 64.421 63.200 0.010 0.000 0.919 332 S HN 0.751 nan 8.310 nan 0.000 0.515 333 S N 1.633 117.391 115.700 0.097 0.000 2.345 333 S HA 0.105 4.575 4.470 0.000 0.000 0.220 333 S C 0.798 175.488 174.600 0.150 0.000 1.031 333 S CA 0.817 59.124 58.200 0.178 0.000 0.996 333 S CB -0.065 63.312 63.200 0.295 0.000 0.882 333 S HN 0.897 nan 8.310 nan 0.000 0.445 334 A N 1.590 124.481 122.820 0.118 0.000 2.356 334 A HA 0.676 4.996 4.320 0.000 0.000 0.310 334 A C -0.643 176.993 177.584 0.087 0.000 1.075 334 A CA -0.810 51.221 52.037 -0.011 0.000 0.746 334 A CB 1.111 20.013 19.000 -0.164 0.000 1.221 334 A HN 0.385 nan 8.150 nan 0.000 0.443 335 Q N 1.040 120.837 119.800 -0.005 0.000 2.377 335 Q HA 0.801 5.141 4.340 0.000 0.000 0.279 335 Q C -1.958 174.040 176.000 -0.003 0.000 1.049 335 Q CA -0.655 55.260 55.803 0.186 0.000 0.825 335 Q CB 1.774 30.720 28.738 0.345 0.000 1.401 335 Q HN 0.446 nan 8.270 nan 0.000 0.404 336 F N 0.932 121.038 119.950 0.261 0.000 2.551 336 F HA 0.624 5.152 4.527 0.000 0.000 0.316 336 F C -1.029 174.836 175.800 0.108 0.000 1.089 336 F CA -0.903 57.209 58.000 0.185 0.000 0.915 336 F CB 1.967 41.082 39.000 0.192 0.000 1.186 336 F HN 0.401 nan 8.300 nan 0.000 0.456 337 L N 2.392 123.699 121.223 0.139 0.000 2.406 337 L HA 0.548 4.889 4.340 0.000 0.000 0.272 337 L C 0.148 177.007 176.870 -0.018 0.000 0.980 337 L CA -0.701 54.121 54.840 -0.030 0.000 0.831 337 L CB 1.878 43.739 42.059 -0.331 0.000 1.253 337 L HN 0.613 nan 8.230 nan 0.000 0.406 338 R N 1.937 122.424 120.500 -0.022 0.000 3.264 338 R HA -0.222 4.118 4.340 0.000 0.000 0.251 338 R C -0.890 175.439 176.300 0.048 0.000 0.971 338 R CA 0.328 56.274 56.100 -0.257 0.000 0.658 338 R CB -1.031 28.884 30.300 -0.641 0.000 1.095 338 R HN 0.799 nan 8.270 nan 0.000 0.443 339 N N 0.321 119.237 118.700 0.361 0.000 2.314 339 N HA 0.401 5.141 4.740 0.000 0.000 0.304 339 N C -1.312 174.484 175.510 0.477 0.000 1.073 339 N CA -0.821 52.443 53.050 0.357 0.000 0.822 339 N CB 1.425 40.038 38.487 0.211 0.000 1.280 339 N HN 0.256 nan 8.380 nan 0.000 0.489 340 N N 0.278 119.166 118.700 0.313 0.000 2.533 340 N HA 0.285 5.025 4.740 0.000 0.000 0.289 340 N C 0.135 175.632 175.510 -0.021 0.000 1.103 340 N CA -0.448 52.677 53.050 0.126 0.000 0.877 340 N CB 1.407 39.827 38.487 -0.111 0.000 1.419 340 N HN 0.646 nan 8.380 nan 0.000 0.517 341 G N 1.090 109.853 108.800 -0.062 0.000 2.848 341 G HA2 0.353 4.313 3.960 0.000 0.000 0.208 341 G HA3 0.353 4.313 3.960 0.000 0.000 0.208 341 G C 0.778 175.621 174.900 -0.094 0.000 1.152 341 G CA 0.442 45.469 45.100 -0.122 0.000 0.789 341 G HN 1.014 nan 8.290 nan 0.000 0.531 342 G N -0.678 108.047 108.800 -0.124 0.000 2.855 342 G HA2 -0.208 3.753 3.960 0.000 0.000 0.352 342 G HA3 -0.208 3.753 3.960 0.000 0.000 0.352 342 G C 0.433 175.294 174.900 -0.063 0.000 1.415 342 G CA -0.154 44.812 45.100 -0.223 0.000 0.871 342 G HN 0.107 nan 8.290 nan 0.000 0.543 343 F N 1.189 121.117 119.950 -0.036 0.000 2.202 343 F HA -0.029 4.499 4.527 0.000 0.000 0.301 343 F C 2.774 178.563 175.800 -0.018 0.000 1.082 343 F CA 1.994 59.977 58.000 -0.028 0.000 1.313 343 F CB -0.488 38.496 39.000 -0.028 0.000 1.024 343 F HN 0.689 nan 8.300 nan 0.000 0.495 344 E N 0.524 120.810 120.200 0.143 0.000 2.472 344 E HA -0.202 4.149 4.350 0.000 0.000 0.200 344 E C 0.083 176.721 176.600 0.063 0.000 1.046 344 E CA 0.356 56.811 56.400 0.091 0.000 0.871 344 E CB -0.425 29.319 29.700 0.073 0.000 0.806 344 E HN 0.199 nan 8.360 nan 0.000 0.533 345 R N 1.360 121.884 120.500 0.040 0.000 3.264 345 R HA -0.158 4.182 4.340 0.000 0.000 0.251 345 R C -0.777 175.498 176.300 -0.041 0.000 0.971 345 R CA 0.949 57.044 56.100 -0.009 0.000 0.658 345 R CB -2.877 27.427 30.300 0.006 0.000 1.095 345 R HN 0.280 nan 8.270 nan 0.000 0.443 346 D N 0.684 121.051 120.400 -0.056 0.000 2.517 346 D HA 0.484 5.124 4.640 0.000 0.000 0.220 346 D C 0.634 176.668 176.300 -0.443 0.000 1.158 346 D CA 1.240 55.213 54.000 -0.045 0.000 0.992 346 D CB 0.197 41.044 40.800 0.077 0.000 1.058 346 D HN 0.594 nan 8.370 nan 0.000 0.516 347 G N 0.232 108.458 108.800 -0.957 0.000 2.350 347 G HA2 0.539 4.499 3.960 0.000 0.000 0.305 347 G HA3 0.539 4.499 3.960 0.000 0.000 0.305 347 G C -0.190 174.069 174.900 -1.068 0.000 1.479 347 G CA -0.065 44.173 45.100 -1.438 0.000 0.949 347 G HN 0.776 nan 8.290 nan 0.000 0.651 348 G N -2.184 106.058 108.800 -0.930 0.000 2.270 348 G HA2 0.488 4.448 3.960 0.000 0.000 0.268 348 G HA3 0.488 4.448 3.960 0.000 0.000 0.268 348 G C -1.382 173.396 174.900 -0.204 0.000 1.312 348 G CA 0.461 45.074 45.100 -0.810 0.000 1.050 348 G HN 1.851 nan 8.290 nan 0.000 0.474 349 V N 0.745 120.571 119.914 -0.146 0.000 2.483 349 V HA 0.726 4.846 4.120 0.000 0.000 0.297 349 V C -0.090 176.120 176.094 0.194 0.000 1.027 349 V CA -0.426 61.980 62.300 0.176 0.000 0.855 349 V CB 1.264 33.331 31.823 0.406 0.000 0.995 349 V HN 0.702 nan 8.190 nan 0.000 0.424 350 I N 3.165 123.858 120.570 0.205 0.000 2.499 350 I HA 0.638 4.808 4.170 0.000 0.000 0.288 350 I C 0.926 177.163 176.117 0.201 0.000 1.048 350 I CA -0.525 60.882 61.300 0.179 0.000 1.062 350 I CB 2.035 40.103 38.000 0.113 0.000 1.238 350 I HN 0.808 nan 8.210 nan 0.000 0.426 351 G N 4.289 113.213 108.800 0.207 0.000 2.198 351 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 351 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 351 G C -0.338 174.716 174.900 0.257 0.000 1.025 351 G CA 0.035 45.248 45.100 0.188 0.000 0.769 351 G HN 0.497 nan 8.290 nan 0.000 0.507 352 F N 1.181 121.214 119.950 0.139 0.000 2.432 352 F HA 0.750 5.277 4.527 0.000 0.000 0.329 352 F C 0.295 176.170 175.800 0.125 0.000 1.076 352 F CA -0.418 57.659 58.000 0.130 0.000 1.018 352 F CB 1.992 41.091 39.000 0.165 0.000 1.201 352 F HN 0.003 nan 8.300 nan 0.000 0.489 353 T N 3.442 117.559 114.554 -0.728 0.000 2.848 353 T HA 0.424 4.774 4.350 0.000 0.000 0.285 353 T C -1.161 172.946 174.700 -0.988 0.000 0.995 353 T CA -0.681 61.058 62.100 -0.602 0.000 0.970 353 T CB 1.264 69.970 68.868 -0.270 0.000 0.976 353 T HN 0.616 nan 8.240 nan 0.000 0.441 354 S N 2.886 118.227 115.700 -0.599 0.000 2.502 354 S HA 0.669 5.139 4.470 0.000 0.000 0.304 354 S C -1.538 172.994 174.600 -0.113 0.000 1.097 354 S CA -0.656 57.323 58.200 -0.368 0.000 1.045 354 S CB 0.744 63.838 63.200 -0.176 0.000 1.019 354 S HN 0.650 nan 8.310 nan 0.000 0.481 355 Y N 4.327 124.503 120.300 -0.207 0.000 2.376 355 Y HA 0.603 5.153 4.550 0.000 0.000 0.340 355 Y C 0.330 176.112 175.900 -0.197 0.000 0.965 355 Y CA -0.636 57.357 58.100 -0.179 0.000 1.078 355 Y CB 1.148 39.468 38.460 -0.233 0.000 1.193 355 Y HN 0.945 nan 8.280 nan 0.000 0.452 356 R N 3.063 123.030 120.500 -0.887 0.000 3.322 356 R HA -0.190 4.150 4.340 0.000 0.000 0.253 356 R C -1.165 174.968 176.300 -0.279 0.000 0.987 356 R CA 0.723 56.360 56.100 -0.772 0.000 0.666 356 R CB -1.724 27.677 30.300 -1.498 0.000 1.072 356 R HN 0.857 nan 8.270 nan 0.000 0.447 357 A N -0.074 122.662 122.820 -0.141 0.000 2.511 357 A HA 0.447 4.767 4.320 0.000 0.000 0.242 357 A C 1.721 179.252 177.584 -0.088 0.000 1.069 357 A CA 0.227 52.221 52.037 -0.070 0.000 0.763 357 A CB 0.313 19.291 19.000 -0.035 0.000 1.001 357 A HN 0.633 nan 8.150 nan 0.000 0.498 358 G N 0.591 109.260 108.800 -0.218 0.000 2.443 358 G HA2 -0.063 3.897 3.960 0.000 0.000 0.219 358 G HA3 -0.063 3.897 3.960 0.000 0.000 0.219 358 G C 0.991 175.820 174.900 -0.118 0.000 1.131 358 G CA 1.312 46.110 45.100 -0.503 0.000 0.775 358 G HN 0.859 nan 8.290 nan 0.000 0.547 359 E N -1.094 119.059 120.200 -0.079 0.000 3.376 359 E HA 0.336 4.686 4.350 0.000 0.000 0.294 359 E C -0.083 176.525 176.600 0.013 0.000 0.882 359 E CA -0.302 56.045 56.400 -0.089 0.000 1.130 359 E CB 0.612 30.111 29.700 -0.335 0.000 2.830 359 E HN 0.206 nan 8.360 nan 0.000 0.562 360 S N -0.925 114.737 115.700 -0.065 0.000 2.607 360 S HA 0.442 4.912 4.470 0.000 0.000 0.303 360 S C 0.551 175.120 174.600 -0.052 0.000 1.086 360 S CA -0.327 57.845 58.200 -0.046 0.000 0.995 360 S CB 1.615 64.767 63.200 -0.079 0.000 1.084 360 S HN 0.557 nan 8.310 nan 0.000 0.507 361 G N 0.657 109.394 108.800 -0.105 0.000 2.414 361 G HA2 0.075 4.035 3.960 0.000 0.000 0.215 361 G HA3 0.075 4.035 3.960 0.000 0.000 0.215 361 G C 0.030 174.919 174.900 -0.017 0.000 1.188 361 G CA 0.732 45.769 45.100 -0.105 0.000 0.783 361 G HN 0.532 nan 8.290 nan 0.000 0.537 362 V N 0.069 119.902 119.914 -0.136 0.000 2.577 362 V HA 0.558 4.678 4.120 0.000 0.000 0.303 362 V C -0.587 175.519 176.094 0.020 0.000 1.042 362 V CA -0.916 61.406 62.300 0.037 0.000 0.872 362 V CB 1.994 33.898 31.823 0.134 0.000 0.998 362 V HN 0.293 nan 8.190 nan 0.000 0.423 363 K N 2.818 123.286 120.400 0.114 0.000 2.507 363 K HA 0.627 4.947 4.320 0.000 0.000 0.251 363 K C -0.595 176.141 176.600 0.227 0.000 0.943 363 K CA -0.395 55.932 56.287 0.066 0.000 0.794 363 K CB 2.023 34.507 32.500 -0.027 0.000 1.188 363 K HN 0.819 nan 8.250 nan 0.000 0.428 364 T N 0.580 115.210 114.554 0.126 0.000 2.749 364 T HA 0.340 4.690 4.350 0.000 0.000 0.287 364 T C -0.136 174.705 174.700 0.235 0.000 0.970 364 T CA -0.708 61.543 62.100 0.253 0.000 0.980 364 T CB 0.158 69.100 68.868 0.122 0.000 0.924 364 T HN 0.379 nan 8.240 nan 0.000 0.456 365 W N 2.486 123.835 121.300 0.082 0.000 2.148 365 W HA 0.395 5.055 4.660 0.000 0.000 0.347 365 W C 0.585 177.124 176.519 0.034 0.000 1.288 365 W CA -0.019 57.349 57.345 0.038 0.000 1.252 365 W CB 0.236 29.715 29.460 0.031 0.000 1.156 365 W HN 0.652 nan 8.180 nan 0.000 0.580 366 Q N 1.155 121.045 119.800 0.150 0.000 2.387 366 Q HA 0.687 5.027 4.340 0.000 0.000 0.273 366 Q C 0.447 176.522 176.000 0.125 0.000 1.089 366 Q CA -0.121 55.743 55.803 0.103 0.000 0.824 366 Q CB 1.935 30.685 28.738 0.021 0.000 1.367 366 Q HN 0.753 nan 8.270 nan 0.000 0.443 367 G N 0.293 109.156 108.800 0.105 0.000 2.693 367 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 367 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 367 G C -0.770 174.196 174.900 0.110 0.000 1.354 367 G CA -0.473 44.684 45.100 0.094 0.000 0.873 367 G HN 0.604 nan 8.290 nan 0.000 0.562 368 T N 0.288 114.893 114.554 0.086 0.000 2.806 368 T HA 0.535 4.885 4.350 0.000 0.000 0.290 368 T C 0.085 174.829 174.700 0.073 0.000 0.966 368 T CA -0.126 62.015 62.100 0.068 0.000 1.060 368 T CB 1.619 70.517 68.868 0.049 0.000 0.927 368 T HN 1.009 nan 8.240 nan 0.000 0.485 369 V N 3.701 123.643 119.914 0.046 0.000 2.376 369 V HA 0.686 4.806 4.120 0.000 0.000 0.287 369 V C 0.908 176.992 176.094 -0.017 0.000 1.015 369 V CA 0.320 62.636 62.300 0.027 0.000 0.834 369 V CB 0.521 32.336 31.823 -0.014 0.000 1.001 369 V HN 1.243 nan 8.190 nan 0.000 0.428 370 G N 5.564 114.360 108.800 -0.007 0.000 2.552 370 G HA2 -0.248 3.713 3.960 0.000 0.000 0.267 370 G HA3 -0.248 3.713 3.960 0.000 0.000 0.267 370 G C 0.616 175.510 174.900 -0.009 0.000 1.174 370 G CA 0.323 45.412 45.100 -0.018 0.000 0.955 370 G HN 0.884 nan 8.290 nan 0.000 0.546 371 S N 0.429 116.119 115.700 -0.017 0.000 2.663 371 S HA 0.596 5.066 4.470 0.000 0.000 0.243 371 S C 0.258 174.851 174.600 -0.011 0.000 1.009 371 S CA 1.036 59.231 58.200 -0.008 0.000 0.988 371 S CB 0.901 64.096 63.200 -0.008 0.000 0.896 371 S HN 0.988 nan 8.310 nan 0.000 0.502 372 T N 0.787 115.326 114.554 -0.025 0.000 2.838 372 T HA 0.441 4.791 4.350 0.000 0.000 0.292 372 T C -0.663 174.021 174.700 -0.027 0.000 1.113 372 T CA -0.291 61.788 62.100 -0.036 0.000 1.008 372 T CB 1.807 70.624 68.868 -0.086 0.000 1.259 372 T HN 0.029 nan 8.240 nan 0.000 0.520 373 T N 0.754 115.291 114.554 -0.028 0.000 2.907 373 T HA 0.355 4.705 4.350 0.000 0.000 0.298 373 T C 1.176 175.842 174.700 -0.057 0.000 1.017 373 T CA 0.313 62.422 62.100 0.016 0.000 1.118 373 T CB 0.338 69.277 68.868 0.118 0.000 0.948 373 T HN 0.658 nan 8.240 nan 0.000 0.531 374 S N 3.910 119.633 115.700 0.038 0.000 2.554 374 S HA 0.298 4.768 4.470 0.000 0.000 0.226 374 S C 0.636 175.324 174.600 0.146 0.000 0.980 374 S CA -0.709 57.514 58.200 0.038 0.000 0.939 374 S CB 0.045 63.323 63.200 0.130 0.000 0.832 374 S HN 0.725 nan 8.310 nan 0.000 0.486 375 R N 1.363 121.977 120.500 0.191 0.000 2.774 375 R HA 0.410 4.750 4.340 0.000 0.000 0.269 375 R C -0.777 175.748 176.300 0.375 0.000 1.068 375 R CA 0.086 56.338 56.100 0.253 0.000 1.180 375 R CB 0.074 30.516 30.300 0.236 0.000 1.077 375 R HN 0.379 nan 8.270 nan 0.000 0.513 376 N N -0.482 118.363 118.700 0.241 0.000 2.242 376 N HA 0.387 5.127 4.740 0.000 0.000 0.292 376 N C -1.699 173.870 175.510 0.098 0.000 1.125 376 N CA -0.595 52.662 53.050 0.344 0.000 0.783 376 N CB 1.523 40.196 38.487 0.310 0.000 1.558 376 N HN 0.359 nan 8.380 nan 0.000 0.472 377 Y N -0.170 120.278 120.300 0.246 0.000 2.581 377 Y HA 0.433 4.983 4.550 0.000 0.000 0.345 377 Y C -0.019 175.918 175.900 0.061 0.000 1.036 377 Y CA -0.994 57.128 58.100 0.036 0.000 1.042 377 Y CB 1.413 39.811 38.460 -0.103 0.000 1.289 377 Y HN 0.468 nan 8.280 nan 0.000 0.471 378 N N 0.904 119.707 118.700 0.171 0.000 2.727 378 N HA -0.199 4.541 4.740 0.000 0.000 0.249 378 N C -1.338 174.220 175.510 0.080 0.000 1.048 378 N CA 0.848 53.979 53.050 0.135 0.000 0.714 378 N CB -1.071 37.462 38.487 0.075 0.000 0.959 378 N HN 0.510 nan 8.380 nan 0.000 0.544 379 L N 0.058 121.388 121.223 0.178 0.000 2.332 379 L HA 0.381 4.721 4.340 0.000 0.000 0.269 379 L C 0.809 177.417 176.870 -0.436 0.000 1.016 379 L CA -0.761 53.887 54.840 -0.319 0.000 0.809 379 L CB 1.298 42.936 42.059 -0.701 0.000 1.280 379 L HN -0.017 nan 8.230 nan 0.000 0.447 380 Q N 0.852 120.258 119.800 -0.656 0.000 2.245 380 Q HA 0.530 4.870 4.340 0.000 0.000 0.256 380 Q C -1.716 173.776 176.000 -0.846 0.000 0.942 380 Q CA -0.411 55.111 55.803 -0.469 0.000 0.896 380 Q CB 2.226 30.844 28.738 -0.200 0.000 1.272 380 Q HN 0.304 nan 8.270 nan 0.000 0.442 381 F N 1.747 121.690 119.950 -0.011 0.000 2.902 381 F HA 0.447 4.974 4.527 0.000 0.000 0.368 381 F C -0.284 175.525 175.800 0.016 0.000 1.202 381 F CA -0.522 57.493 58.000 0.025 0.000 1.109 381 F CB 1.133 40.134 39.000 0.002 0.000 1.418 381 F HN 0.253 nan 8.300 nan 0.000 0.527 382 R N 0.800 121.399 120.500 0.164 0.000 2.774 382 R HA 0.403 4.743 4.340 0.000 0.000 0.272 382 R C -1.035 175.346 176.300 0.136 0.000 1.000 382 R CA -1.182 54.983 56.100 0.108 0.000 0.906 382 R CB 1.841 32.180 30.300 0.065 0.000 1.227 382 R HN 0.403 nan 8.270 nan 0.000 0.468 383 D N 0.433 120.891 120.400 0.097 0.000 2.701 383 D HA -0.153 4.488 4.640 0.000 0.000 0.235 383 D C -0.904 175.495 176.300 0.166 0.000 1.155 383 D CA 1.226 55.288 54.000 0.104 0.000 0.649 383 D CB -0.853 39.999 40.800 0.086 0.000 1.050 383 D HN 0.361 nan 8.370 nan 0.000 0.425 384 S N -1.071 114.768 115.700 0.233 0.000 2.600 384 S HA 0.780 5.250 4.470 0.000 0.000 0.300 384 S C 0.019 174.837 174.600 0.364 0.000 1.087 384 S CA -0.771 57.640 58.200 0.351 0.000 0.965 384 S CB 3.110 66.652 63.200 0.569 0.000 1.089 384 S HN 0.033 nan 8.310 nan 0.000 0.496 385 V N 1.814 121.888 119.914 0.267 0.000 2.709 385 V HA 0.616 4.736 4.120 0.000 0.000 0.308 385 V C -1.029 175.101 176.094 0.061 0.000 1.062 385 V CA -0.642 61.765 62.300 0.179 0.000 0.901 385 V CB 1.886 33.749 31.823 0.067 0.000 1.003 385 V HN 0.657 nan 8.190 nan 0.000 0.425 386 V N 5.852 125.794 119.914 0.047 0.000 2.483 386 V HA 0.585 4.705 4.120 0.000 0.000 0.297 386 V C -0.456 175.607 176.094 -0.052 0.000 1.027 386 V CA -0.429 61.814 62.300 -0.096 0.000 0.855 386 V CB 1.678 33.315 31.823 -0.309 0.000 0.995 386 V HN 0.814 nan 8.190 nan 0.000 0.424 387 I N 1.379 121.924 120.570 -0.042 0.000 2.509 387 I HA 0.652 4.822 4.170 0.000 0.000 0.293 387 I C -0.371 175.746 176.117 -0.000 0.000 1.020 387 I CA -1.024 60.222 61.300 -0.089 0.000 1.088 387 I CB 1.570 39.581 38.000 0.017 0.000 1.267 387 I HN 0.624 nan 8.210 nan 0.000 0.430 388 Y N 2.310 122.666 120.300 0.093 0.000 3.305 388 Y HA -0.139 4.411 4.550 0.000 0.000 0.212 388 Y C -2.201 173.819 175.900 0.199 0.000 1.248 388 Y CA -0.054 58.131 58.100 0.143 0.000 1.359 388 Y CB -2.153 36.197 38.460 -0.184 0.000 1.407 388 Y HN 0.555 nan 8.280 nan 0.000 0.572 389 P HA 0.189 nan 4.420 nan 0.000 0.278 389 P C 1.006 178.405 177.300 0.165 0.000 1.238 389 P CA -0.163 63.019 63.100 0.137 0.000 0.794 389 P CB 2.061 33.783 31.700 0.037 0.000 0.955 390 V N 0.989 120.986 119.914 0.138 0.000 2.427 390 V HA -0.149 3.971 4.120 0.000 0.000 0.248 390 V C 1.355 177.283 176.094 -0.278 0.000 1.051 390 V CA 1.816 64.060 62.300 -0.092 0.000 1.048 390 V CB -0.986 30.923 31.823 0.142 0.000 0.666 390 V HN 0.585 nan 8.190 nan 0.000 0.456 391 W N -0.780 120.408 121.300 -0.187 0.000 4.339 391 W HA 0.334 4.994 4.660 0.000 0.000 0.547 391 W C 0.281 176.710 176.519 -0.150 0.000 3.316 391 W CA -0.062 57.164 57.345 -0.198 0.000 1.224 391 W CB -0.554 28.790 29.460 -0.193 0.000 2.202 391 W HN -0.048 nan 8.180 nan 0.000 0.395 392 D N -0.777 119.718 120.400 0.159 0.000 2.272 392 D HA 0.343 4.983 4.640 0.000 0.000 0.247 392 D C 1.050 177.354 176.300 0.008 0.000 0.990 392 D CA -0.170 53.866 54.000 0.060 0.000 0.931 392 D CB 1.250 42.078 40.800 0.047 0.000 1.195 392 D HN 0.233 nan 8.370 nan 0.000 0.477 393 G N 0.019 108.837 108.800 0.031 0.000 2.496 393 G HA2 -0.056 3.905 3.960 0.000 0.000 0.214 393 G HA3 -0.056 3.905 3.960 0.000 0.000 0.214 393 G C -0.061 174.681 174.900 -0.263 0.000 1.234 393 G CA 0.538 45.608 45.100 -0.049 0.000 0.807 393 G HN 0.360 nan 8.290 nan 0.000 0.543 394 F N 0.329 120.314 119.950 0.059 0.000 2.477 394 F HA 0.435 4.963 4.527 0.000 0.000 0.335 394 F C -1.004 174.682 175.800 -0.190 0.000 1.130 394 F CA -1.282 56.696 58.000 -0.036 0.000 0.948 394 F CB 2.300 41.327 39.000 0.045 0.000 1.154 394 F HN -0.026 nan 8.300 nan 0.000 0.439 395 D N 4.784 125.148 120.400 -0.060 0.000 2.462 395 D HA 0.322 4.962 4.640 0.000 0.000 0.249 395 D C -0.229 175.970 176.300 -0.168 0.000 1.117 395 D CA -0.109 53.815 54.000 -0.126 0.000 0.900 395 D CB 0.609 41.335 40.800 -0.122 0.000 1.039 395 D HN 0.549 nan 8.370 nan 0.000 0.516 396 L N 2.502 123.582 121.223 -0.237 0.000 2.872 396 L HA 0.429 4.769 4.340 0.000 0.000 0.245 396 L C 1.354 178.172 176.870 -0.086 0.000 1.211 396 L CA -0.667 54.027 54.840 -0.244 0.000 1.013 396 L CB 0.558 42.393 42.059 -0.373 0.000 1.326 396 L HN 0.293 nan 8.230 nan 0.000 0.525 397 G N -0.470 108.295 108.800 -0.058 0.000 2.599 397 G HA2 0.426 4.386 3.960 0.000 0.000 0.264 397 G HA3 0.426 4.386 3.960 0.000 0.000 0.264 397 G C 0.574 175.500 174.900 0.044 0.000 1.200 397 G CA 0.461 45.570 45.100 0.016 0.000 0.896 397 G HN 0.237 nan 8.290 nan 0.000 0.536 398 A N -0.475 122.384 122.820 0.066 0.000 2.048 398 A HA 0.359 4.679 4.320 0.000 0.000 0.197 398 A C 0.531 178.152 177.584 0.062 0.000 1.486 398 A CA 0.222 52.290 52.037 0.052 0.000 1.029 398 A CB 0.594 19.582 19.000 -0.021 0.000 1.101 398 A HN 0.500 nan 8.150 nan 0.000 0.470 399 D N 0.996 121.438 120.400 0.070 0.000 2.198 399 D HA 0.495 5.135 4.640 0.000 0.000 0.247 399 D C 0.038 176.370 176.300 0.053 0.000 1.010 399 D CA 0.280 54.274 54.000 -0.011 0.000 0.880 399 D CB 1.853 42.513 40.800 -0.234 0.000 1.209 399 D HN 0.342 nan 8.370 nan 0.000 0.451 409 P HA -0.010 nan 4.420 nan 0.000 0.264 409 P C 0.908 178.248 177.300 0.067 0.000 1.193 409 P CA 1.169 64.304 63.100 0.059 0.000 0.763 409 P CB 0.891 32.615 31.700 0.039 0.000 0.810 410 G N 1.383 110.225 108.800 0.069 0.000 2.159 410 G HA2 -0.191 3.769 3.960 0.000 0.000 0.256 410 G HA3 -0.191 3.769 3.960 0.000 0.000 0.256 410 G C -0.008 174.988 174.900 0.160 0.000 0.977 410 G CA 0.321 45.474 45.100 0.088 0.000 0.652 410 G HN 0.650 nan 8.290 nan 0.000 0.531 411 D N -1.802 118.680 120.400 0.136 0.000 2.744 411 D HA 0.506 5.146 4.640 0.000 0.000 0.304 411 D C -0.295 176.054 176.300 0.083 0.000 1.179 411 D CA -0.740 53.341 54.000 0.136 0.000 1.024 411 D CB 0.697 41.660 40.800 0.272 0.000 1.453 411 D HN -0.079 nan 8.370 nan 0.000 0.529 412 Y N 1.139 121.577 120.300 0.229 0.000 2.610 412 Y HA 0.155 4.705 4.550 0.000 0.000 0.332 412 Y C -1.364 174.649 175.900 0.188 0.000 1.201 412 Y CA -0.694 57.547 58.100 0.235 0.000 1.465 412 Y CB -0.080 38.643 38.460 0.439 0.000 1.283 412 Y HN -0.024 nan 8.280 nan 0.000 0.563 413 P HA 0.027 nan 4.420 nan 0.000 0.274 413 P C 0.674 178.068 177.300 0.155 0.000 1.231 413 P CA -0.250 62.953 63.100 0.172 0.000 0.790 413 P CB 1.193 32.957 31.700 0.107 0.000 0.951 414 I N 1.786 122.423 120.570 0.112 0.000 2.423 414 I HA -0.182 3.989 4.170 0.000 0.000 0.254 414 I C 2.238 178.383 176.117 0.047 0.000 1.151 414 I CA 2.036 63.387 61.300 0.086 0.000 1.421 414 I CB -1.809 36.225 38.000 0.057 0.000 1.079 414 I HN 0.441 nan 8.210 nan 0.000 0.431 415 T N -1.770 112.800 114.554 0.028 0.000 2.867 415 T HA -0.230 4.120 4.350 0.000 0.000 0.268 415 T C 1.780 176.444 174.700 -0.061 0.000 1.057 415 T CA 1.177 63.273 62.100 -0.008 0.000 1.136 415 T CB -0.256 68.609 68.868 -0.004 0.000 0.874 415 T HN 0.392 nan 8.240 nan 0.000 0.466 416 Q N -0.227 119.518 119.800 -0.091 0.000 2.061 416 Q HA 0.092 4.432 4.340 0.000 0.000 0.195 416 Q C -0.502 175.201 176.000 -0.495 0.000 0.967 416 Q CA 0.639 56.254 55.803 -0.313 0.000 0.829 416 Q CB 0.330 28.872 28.738 -0.326 0.000 0.900 416 Q HN 0.641 nan 8.270 nan 0.000 0.450 417 Y N 0.310 120.614 120.300 0.006 0.000 2.326 417 Y HA 0.429 4.979 4.550 0.000 0.000 0.329 417 Y C -2.266 173.645 175.900 0.020 0.000 0.973 417 Y CA -3.138 54.958 58.100 -0.007 0.000 1.162 417 Y CB 1.526 39.967 38.460 -0.032 0.000 1.147 417 Y HN 0.153 nan 8.280 nan 0.000 0.456 418 P HA -0.025 nan 4.420 nan 0.000 0.271 418 P C -0.343 176.999 177.300 0.071 0.000 1.233 418 P CA -0.418 62.730 63.100 0.080 0.000 0.789 418 P CB 0.747 32.477 31.700 0.050 0.000 0.951 419 L N 3.592 124.819 121.223 0.006 0.000 2.559 419 L HA -0.075 4.265 4.340 0.000 0.000 0.282 419 L C 0.940 177.762 176.870 -0.080 0.000 1.232 419 L CA 1.102 55.868 54.840 -0.123 0.000 0.885 419 L CB -0.911 41.033 42.059 -0.191 0.000 1.131 419 L HN 0.522 nan 8.230 nan 0.000 0.498 420 H N 2.079 121.183 119.070 0.058 0.000 3.395 420 H HA -0.189 4.367 4.556 0.000 0.000 0.222 420 H C 0.240 175.592 175.328 0.040 0.000 1.099 420 H CA 1.352 57.426 56.048 0.042 0.000 1.182 420 H CB -1.123 28.662 29.762 0.037 0.000 1.188 420 H HN 0.791 nan 8.280 nan 0.000 0.317 421 Q N 0.371 120.245 119.800 0.124 0.000 2.165 421 Q HA 0.339 4.680 4.340 0.000 0.000 0.245 421 Q C 0.362 176.371 176.000 0.014 0.000 0.841 421 Q CA -0.198 55.670 55.803 0.109 0.000 1.078 421 Q CB 1.021 29.849 28.738 0.150 0.000 1.169 421 Q HN 0.271 nan 8.270 nan 0.000 0.475 422 L N 2.851 124.040 121.223 -0.057 0.000 2.417 422 L HA 0.200 4.540 4.340 0.000 0.000 0.268 422 L C -1.735 174.963 176.870 -0.288 0.000 1.158 422 L CA -1.615 53.072 54.840 -0.254 0.000 0.819 422 L CB 0.377 42.393 42.059 -0.070 0.000 1.112 422 L HN -0.045 nan 8.230 nan 0.000 0.458 423 P HA 0.108 nan 4.420 nan 0.000 0.225 423 P C 0.774 178.048 177.300 -0.043 0.000 1.813 423 P CA -0.095 62.861 63.100 -0.240 0.000 1.013 423 P CB 0.158 31.653 31.700 -0.343 0.000 1.961 424 L N 1.014 122.144 121.223 -0.156 0.000 2.079 424 L HA -0.203 4.137 4.340 0.000 0.000 0.210 424 L C 0.923 177.598 176.870 -0.326 0.000 1.081 424 L CA 1.172 55.793 54.840 -0.365 0.000 0.752 424 L CB -1.271 40.458 42.059 -0.550 0.000 0.896 424 L HN 0.260 nan 8.230 nan 0.000 0.433 425 N N -2.196 116.399 118.700 -0.174 0.000 2.741 425 N HA -0.184 4.556 4.740 0.000 0.000 0.251 425 N C -0.275 175.231 175.510 -0.006 0.000 1.112 425 N CA 0.172 53.190 53.050 -0.052 0.000 0.750 425 N CB -0.892 37.611 38.487 0.026 0.000 1.119 425 N HN 0.397 nan 8.380 nan 0.000 0.561 426 H N 0.278 119.406 119.070 0.097 0.000 2.790 426 H HA 0.182 4.738 4.556 0.000 0.000 0.358 426 H C 0.324 175.712 175.328 0.100 0.000 1.103 426 H CA 0.030 56.149 56.048 0.118 0.000 1.426 426 H CB 0.640 30.556 29.762 0.257 0.000 1.424 426 H HN 0.110 nan 8.280 nan 0.000 0.599 427 L N 4.364 125.703 121.223 0.193 0.000 2.259 427 L HA 0.314 4.654 4.340 0.000 0.000 0.288 427 L C -0.679 176.275 176.870 0.140 0.000 1.051 427 L CA 0.086 54.992 54.840 0.111 0.000 0.824 427 L CB -0.356 41.728 42.059 0.041 0.000 1.206 427 L HN 0.398 nan 8.230 nan 0.000 0.429 428 I N 4.619 125.283 120.570 0.155 0.000 2.389 428 I HA 0.493 4.663 4.170 0.000 0.000 0.288 428 I C -0.969 175.181 176.117 0.054 0.000 0.999 428 I CA -0.430 60.963 61.300 0.155 0.000 1.129 428 I CB 1.809 39.942 38.000 0.221 0.000 1.288 428 I HN 0.559 nan 8.210 nan 0.000 0.444 429 D N 4.839 125.250 120.400 0.018 0.000 2.706 429 D HA 0.233 4.873 4.640 0.000 0.000 0.225 429 D C -0.618 175.661 176.300 -0.035 0.000 1.241 429 D CA -0.364 53.624 54.000 -0.020 0.000 0.784 429 D CB 1.057 41.858 40.800 0.002 0.000 1.521 429 D HN 0.423 nan 8.370 nan 0.000 0.461 430 N N 1.992 120.659 118.700 -0.055 0.000 2.608 430 N HA -0.158 4.582 4.740 0.000 0.000 0.273 430 N C -1.739 173.745 175.510 -0.044 0.000 1.133 430 N CA 0.853 53.879 53.050 -0.040 0.000 0.726 430 N CB -0.924 37.561 38.487 -0.004 0.000 0.890 430 N HN 0.476 nan 8.380 nan 0.000 0.548 431 L N 0.878 122.034 121.223 -0.112 0.000 2.362 431 L HA 0.713 5.053 4.340 0.000 0.000 0.271 431 L C -0.181 176.673 176.870 -0.026 0.000 1.002 431 L CA -1.238 53.534 54.840 -0.114 0.000 0.818 431 L CB 1.757 43.541 42.059 -0.459 0.000 1.298 431 L HN 0.235 nan 8.230 nan 0.000 0.420 432 L N 3.103 124.394 121.223 0.114 0.000 2.385 432 L HA 0.780 5.120 4.340 0.000 0.000 0.273 432 L C -1.202 175.787 176.870 0.199 0.000 0.990 432 L CA -0.341 54.564 54.840 0.108 0.000 0.821 432 L CB 2.093 44.196 42.059 0.072 0.000 1.279 432 L HN 0.292 nan 8.230 nan 0.000 0.412 433 V N 5.229 125.232 119.914 0.149 0.000 2.638 433 V HA 0.695 4.815 4.120 0.000 0.000 0.306 433 V C -0.619 175.491 176.094 0.028 0.000 1.052 433 V CA -0.654 61.727 62.300 0.135 0.000 0.885 433 V CB 1.970 33.924 31.823 0.218 0.000 0.999 433 V HN 0.845 nan 8.190 nan 0.000 0.424 434 R N 2.539 123.001 120.500 -0.063 0.000 2.604 434 R HA 0.597 4.937 4.340 0.000 0.000 0.281 434 R C 0.562 176.638 176.300 -0.373 0.000 1.020 434 R CA 0.361 56.367 56.100 -0.155 0.000 0.899 434 R CB 1.858 32.068 30.300 -0.150 0.000 1.205 434 R HN 1.176 nan 8.270 nan 0.000 0.450 435 G N 1.778 110.420 108.800 -0.263 0.000 2.136 435 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 435 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 435 G C 0.073 175.067 174.900 0.157 0.000 0.989 435 G CA 0.133 45.090 45.100 -0.239 0.000 0.682 435 G HN 0.887 nan 8.290 nan 0.000 0.522 436 A N -0.518 122.347 122.820 0.075 0.000 2.477 436 A HA 0.636 4.956 4.320 0.000 0.000 0.246 436 A C 1.383 178.949 177.584 -0.030 0.000 1.078 436 A CA 0.660 52.741 52.037 0.074 0.000 0.770 436 A CB 0.524 19.540 19.000 0.027 0.000 1.011 436 A HN 1.217 nan 8.150 nan 0.000 0.494 437 L N 3.050 124.080 121.223 -0.321 0.000 2.341 437 L HA 0.226 4.566 4.340 0.000 0.000 0.214 437 L C 1.480 178.172 176.870 -0.297 0.000 1.115 437 L CA 2.090 56.556 54.840 -0.623 0.000 0.820 437 L CB -0.689 40.558 42.059 -1.353 0.000 0.944 437 L HN 0.774 nan 8.230 nan 0.000 0.452 438 G N -1.391 107.250 108.800 -0.265 0.000 3.365 438 G HA2 0.381 4.341 3.960 0.000 0.000 0.185 438 G HA3 0.381 4.341 3.960 0.000 0.000 0.185 438 G C -0.802 174.061 174.900 -0.061 0.000 1.565 438 G CA -0.071 44.904 45.100 -0.209 0.000 0.984 438 G HN -0.111 nan 8.290 nan 0.000 0.604 439 V N 1.157 121.058 119.914 -0.022 0.000 2.439 439 V HA 0.472 4.592 4.120 0.000 0.000 0.282 439 V C 1.616 177.760 176.094 0.083 0.000 1.039 439 V CA 0.312 62.633 62.300 0.035 0.000 0.913 439 V CB 1.051 32.894 31.823 0.033 0.000 0.983 439 V HN 0.784 nan 8.190 nan 0.000 0.460 440 G N 3.794 112.667 108.800 0.122 0.000 2.433 440 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 440 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 440 G C 0.152 175.246 174.900 0.322 0.000 1.186 440 G CA 0.896 46.106 45.100 0.183 0.000 0.779 440 G HN 0.505 nan 8.290 nan 0.000 0.543 441 F N 0.639 120.670 119.950 0.134 0.000 2.562 441 F HA 0.640 5.168 4.527 0.000 0.000 0.319 441 F C -0.135 175.742 175.800 0.129 0.000 1.154 441 F CA -0.912 57.181 58.000 0.155 0.000 0.931 441 F CB 1.711 40.775 39.000 0.106 0.000 1.198 441 F HN 0.212 nan 8.300 nan 0.000 0.444 442 G N 6.848 115.390 108.800 -0.430 0.000 2.591 442 G HA2 0.738 4.698 3.960 0.000 0.000 0.306 442 G HA3 0.738 4.698 3.960 0.000 0.000 0.306 442 G C -1.514 173.131 174.900 -0.425 0.000 1.334 442 G CA -0.900 44.038 45.100 -0.270 0.000 0.981 442 G HN 0.907 nan 8.290 nan 0.000 0.491 443 M N 0.460 119.923 119.600 -0.229 0.000 3.012 443 M HA 0.686 5.166 4.480 0.000 0.000 0.272 443 M C -2.231 174.051 176.300 -0.031 0.000 1.187 443 M CA -1.008 54.203 55.300 -0.150 0.000 0.813 443 M CB 2.401 34.891 32.600 -0.183 0.000 1.626 443 M HN 0.560 nan 8.290 nan 0.000 0.507 444 D N -0.547 119.866 120.400 0.023 0.000 2.652 444 D HA 0.937 5.577 4.640 0.000 0.000 0.285 444 D C -0.190 176.151 176.300 0.068 0.000 1.173 444 D CA 0.218 54.255 54.000 0.060 0.000 0.981 444 D CB 1.574 42.469 40.800 0.158 0.000 1.440 444 D HN 1.332 nan 8.370 nan 0.000 0.485 445 G N -0.982 107.865 108.800 0.079 0.000 2.357 445 G HA2 0.318 4.278 3.960 0.000 0.000 0.643 445 G HA3 0.318 4.278 3.960 0.000 0.000 0.643 445 G C -1.666 173.255 174.900 0.035 0.000 1.358 445 G CA -0.595 44.522 45.100 0.028 0.000 0.986 445 G HN 0.639 nan 8.290 nan 0.000 0.620 446 K N -0.437 119.958 120.400 -0.007 0.000 2.318 446 K HA 0.607 4.928 4.320 0.000 0.000 0.249 446 K C 0.950 177.513 176.600 -0.061 0.000 0.942 446 K CA 0.138 56.424 56.287 -0.001 0.000 0.808 446 K CB 1.469 33.999 32.500 0.050 0.000 1.189 446 K HN 2.434 nan 8.250 nan 0.000 0.428 447 G N 3.178 111.916 108.800 -0.103 0.000 2.198 447 G HA2 -0.204 3.756 3.960 0.000 0.000 0.260 447 G HA3 -0.204 3.756 3.960 0.000 0.000 0.260 447 G C -0.021 174.803 174.900 -0.126 0.000 1.025 447 G CA 0.255 45.284 45.100 -0.119 0.000 0.769 447 G HN 0.324 nan 8.290 nan 0.000 0.507 448 M N -0.638 118.848 119.600 -0.190 0.000 2.250 448 M HA 0.516 4.996 4.480 0.000 0.000 0.344 448 M C -0.087 175.986 176.300 -0.378 0.000 1.150 448 M CA -0.659 54.537 55.300 -0.174 0.000 1.147 448 M CB 0.520 33.033 32.600 -0.146 0.000 1.498 448 M HN 0.111 nan 8.290 nan 0.000 0.461 449 Y N 0.792 120.980 120.300 -0.187 0.000 2.326 449 Y HA 0.555 5.106 4.550 0.000 0.000 0.331 449 Y C -0.317 175.472 175.900 -0.184 0.000 0.962 449 Y CA -0.611 57.363 58.100 -0.210 0.000 1.167 449 Y CB 1.634 40.017 38.460 -0.128 0.000 1.148 449 Y HN 0.346 nan 8.280 nan 0.000 0.463 450 V N 3.362 123.167 119.914 -0.181 0.000 2.656 450 V HA 0.747 4.867 4.120 0.000 0.000 0.307 450 V C -0.764 175.305 176.094 -0.042 0.000 1.051 450 V CA -0.764 61.484 62.300 -0.085 0.000 0.893 450 V CB 2.006 33.780 31.823 -0.082 0.000 0.999 450 V HN 0.768 nan 8.190 nan 0.000 0.426 451 S N 2.613 118.298 115.700 -0.025 0.000 2.556 451 S HA 0.600 5.070 4.470 0.000 0.000 0.271 451 S C -0.567 173.997 174.600 -0.059 0.000 1.135 451 S CA -0.867 57.319 58.200 -0.023 0.000 0.858 451 S CB 1.775 64.973 63.200 -0.002 0.000 1.114 451 S HN 0.772 nan 8.310 nan 0.000 0.468 452 N N 0.669 119.339 118.700 -0.051 0.000 2.681 452 N HA -0.106 4.634 4.740 0.000 0.000 0.259 452 N C -1.087 174.356 175.510 -0.112 0.000 1.066 452 N CA 0.696 53.708 53.050 -0.063 0.000 0.717 452 N CB -1.153 37.309 38.487 -0.041 0.000 0.885 452 N HN 0.677 nan 8.380 nan 0.000 0.547 453 I N 0.689 121.167 120.570 -0.153 0.000 2.404 453 I HA 0.320 4.490 4.170 0.000 0.000 0.293 453 I C 0.680 176.711 176.117 -0.144 0.000 0.992 453 I CA -0.149 61.008 61.300 -0.239 0.000 1.149 453 I CB 1.781 39.499 38.000 -0.470 0.000 1.315 453 I HN -0.062 nan 8.210 nan 0.000 0.446 454 T N 5.672 120.166 114.554 -0.100 0.000 2.815 454 T HA 0.576 4.926 4.350 0.000 0.000 0.289 454 T C -0.271 174.421 174.700 -0.014 0.000 1.000 454 T CA -0.454 61.619 62.100 -0.046 0.000 0.958 454 T CB 1.862 70.717 68.868 -0.023 0.000 0.944 454 T HN 0.239 nan 8.240 nan 0.000 0.442 455 V N 4.581 124.493 119.914 -0.002 0.000 2.444 455 V HA 0.605 4.725 4.120 0.000 0.000 0.294 455 V C -0.295 175.811 176.094 0.020 0.000 1.022 455 V CA -0.873 61.447 62.300 0.032 0.000 0.850 455 V CB 1.576 33.435 31.823 0.060 0.000 0.992 455 V HN 0.975 nan 8.190 nan 0.000 0.426 456 E N 2.634 122.843 120.200 0.016 0.000 2.356 456 E HA 0.527 4.878 4.350 0.000 0.000 0.275 456 E C -0.968 175.636 176.600 0.006 0.000 0.904 456 E CA -0.903 55.503 56.400 0.010 0.000 0.757 456 E CB 2.140 31.844 29.700 0.006 0.000 1.232 456 E HN 0.464 nan 8.360 nan 0.000 0.442 457 D N 0.610 121.019 120.400 0.016 0.000 2.812 457 D HA -0.164 4.476 4.640 0.000 0.000 0.237 457 D C -1.499 174.825 176.300 0.041 0.000 1.162 457 D CA 0.466 54.484 54.000 0.030 0.000 0.740 457 D CB -1.177 39.645 40.800 0.036 0.000 1.000 457 D HN 0.590 nan 8.370 nan 0.000 0.416 458 C N 0.856 120.176 119.300 0.033 0.000 2.435 458 C HA 0.860 5.320 4.460 0.000 0.000 0.333 458 C C 1.907 176.900 174.990 0.004 0.000 1.202 458 C CA -0.116 58.925 59.018 0.038 0.000 1.830 458 C CB 1.156 28.914 27.740 0.029 0.000 2.326 458 C HN 0.626 nan 8.230 nan 0.000 0.507 459 A N 2.128 124.941 122.820 -0.012 0.000 1.970 459 A HA 0.381 4.701 4.320 0.000 0.000 0.216 459 A C 1.165 178.605 177.584 -0.241 0.000 1.170 459 A CA 1.332 53.274 52.037 -0.158 0.000 0.645 459 A CB -0.495 18.407 19.000 -0.164 0.000 0.816 459 A HN 1.014 nan 8.150 nan 0.000 0.447 460 G N -1.478 107.296 108.800 -0.045 0.000 2.613 460 G HA2 0.440 4.400 3.960 0.000 0.000 0.303 460 G HA3 0.440 4.400 3.960 0.000 0.000 0.303 460 G C -0.147 174.761 174.900 0.014 0.000 1.312 460 G CA -0.065 45.062 45.100 0.045 0.000 1.036 460 G HN 0.137 nan 8.290 nan 0.000 0.513 461 S N -1.168 114.554 115.700 0.036 0.000 2.561 461 S HA 0.195 4.665 4.470 0.000 0.000 0.294 461 S C 1.711 176.358 174.600 0.078 0.000 1.294 461 S CA 0.425 58.662 58.200 0.063 0.000 1.055 461 S CB 0.852 64.115 63.200 0.105 0.000 0.819 461 S HN 0.854 nan 8.310 nan 0.000 0.503 462 G N 1.963 110.812 108.800 0.081 0.000 2.394 462 G HA2 0.366 4.327 3.960 0.000 0.000 0.215 462 G HA3 0.366 4.327 3.960 0.000 0.000 0.215 462 G C 0.138 175.128 174.900 0.149 0.000 1.165 462 G CA 0.676 45.831 45.100 0.092 0.000 0.784 462 G HN 1.007 nan 8.290 nan 0.000 0.535 463 A N -1.467 121.445 122.820 0.153 0.000 2.488 463 A HA 0.626 4.946 4.320 0.000 0.000 0.298 463 A C -2.111 175.599 177.584 0.210 0.000 1.044 463 A CA -0.575 51.580 52.037 0.197 0.000 0.693 463 A CB 1.448 20.535 19.000 0.146 0.000 1.272 463 A HN 0.304 nan 8.150 nan 0.000 0.402 464 Y N 2.735 123.069 120.300 0.057 0.000 2.402 464 Y HA 0.617 5.167 4.550 0.000 0.000 0.325 464 Y C -1.433 174.476 175.900 0.014 0.000 1.009 464 Y CA -0.738 57.407 58.100 0.075 0.000 1.278 464 Y CB 1.245 39.737 38.460 0.053 0.000 1.105 464 Y HN 0.553 nan 8.280 nan 0.000 0.476 465 L N 7.625 128.675 121.223 -0.289 0.000 2.324 465 L HA 0.408 4.748 4.340 0.000 0.000 0.274 465 L C -0.406 176.254 176.870 -0.349 0.000 1.012 465 L CA -0.486 54.198 54.840 -0.260 0.000 0.859 465 L CB 1.358 43.248 42.059 -0.282 0.000 1.224 465 L HN 0.617 nan 8.230 nan 0.000 0.429 466 L N 3.693 124.761 121.223 -0.259 0.000 2.796 466 L HA 0.214 4.554 4.340 0.000 0.000 0.235 466 L C 0.511 177.328 176.870 -0.088 0.000 1.344 466 L CA -0.126 54.561 54.840 -0.254 0.000 1.245 466 L CB -0.587 41.225 42.059 -0.413 0.000 1.556 466 L HN 0.647 nan 8.230 nan 0.000 0.423 467 T N -4.012 110.522 114.554 -0.033 0.000 2.945 467 T HA 0.556 4.906 4.350 0.000 0.000 0.286 467 T C -0.749 174.025 174.700 0.124 0.000 1.025 467 T CA -0.754 61.398 62.100 0.086 0.000 1.039 467 T CB 2.567 71.562 68.868 0.212 0.000 1.068 467 T HN 0.205 nan 8.240 nan 0.000 0.497 468 H N -0.435 118.638 119.070 0.004 0.000 2.806 468 H HA 0.356 4.912 4.556 0.000 0.000 0.367 468 H C -0.370 174.939 175.328 -0.032 0.000 1.136 468 H CA -0.595 55.447 56.048 -0.011 0.000 1.178 468 H CB 1.318 31.081 29.762 0.002 0.000 1.718 468 H HN 0.950 nan 8.280 nan 0.000 0.540 469 E N 1.396 121.269 120.200 -0.545 0.000 2.328 469 E HA -0.158 4.192 4.350 0.000 0.000 0.233 469 E C -0.760 175.666 176.600 -0.290 0.000 1.219 469 E CA 1.015 57.159 56.400 -0.426 0.000 0.717 469 E CB -1.083 28.352 29.700 -0.441 0.000 1.210 469 E HN 0.456 nan 8.360 nan 0.000 0.381 470 S N -0.512 115.039 115.700 -0.249 0.000 2.600 470 S HA 0.653 5.123 4.470 0.000 0.000 0.300 470 S C -0.193 174.130 174.600 -0.461 0.000 1.087 470 S CA -0.808 57.160 58.200 -0.386 0.000 0.965 470 S CB 2.662 65.670 63.200 -0.320 0.000 1.089 470 S HN 0.091 nan 8.310 nan 0.000 0.496 471 V N 2.283 121.741 119.914 -0.760 0.000 2.540 471 V HA 0.553 4.673 4.120 0.000 0.000 0.302 471 V C -1.510 174.141 176.094 -0.738 0.000 1.035 471 V CA -0.558 61.388 62.300 -0.590 0.000 0.873 471 V CB 1.020 32.483 31.823 -0.600 0.000 0.992 471 V HN 0.786 nan 8.190 nan 0.000 0.428 472 F N 1.790 121.676 119.950 -0.106 0.000 2.427 472 F HA 0.612 5.139 4.527 0.000 0.000 0.348 472 F C 0.523 176.293 175.800 -0.049 0.000 1.125 472 F CA -0.419 57.542 58.000 -0.065 0.000 0.989 472 F CB 2.158 41.121 39.000 -0.061 0.000 1.165 472 F HN 0.332 nan 8.300 nan 0.000 0.442 473 T N 2.569 117.167 114.554 0.074 0.000 2.807 473 T HA 0.268 4.618 4.350 0.000 0.000 0.279 473 T C -0.377 174.341 174.700 0.030 0.000 0.993 473 T CA -0.840 61.287 62.100 0.046 0.000 0.970 473 T CB 0.990 69.876 68.868 0.031 0.000 0.950 473 T HN 0.603 nan 8.240 nan 0.000 0.441 474 N N 2.598 121.310 118.700 0.020 0.000 2.648 474 N HA -0.150 4.590 4.740 0.000 0.000 0.265 474 N C -0.990 174.512 175.510 -0.012 0.000 1.100 474 N CA 0.236 53.287 53.050 0.001 0.000 0.715 474 N CB -1.089 37.395 38.487 -0.006 0.000 0.881 474 N HN 0.462 nan 8.380 nan 0.000 0.548 475 I N 0.484 121.049 120.570 -0.009 0.000 2.412 475 I HA 0.644 4.814 4.170 0.000 0.000 0.296 475 I C 0.704 176.799 176.117 -0.036 0.000 0.987 475 I CA -1.103 60.176 61.300 -0.035 0.000 1.180 475 I CB 1.150 39.131 38.000 -0.031 0.000 1.340 475 I HN 0.423 nan 8.210 nan 0.000 0.455 476 A N 7.738 130.532 122.820 -0.044 0.000 2.332 476 A HA 0.749 5.069 4.320 0.000 0.000 0.300 476 A C -0.810 176.759 177.584 -0.024 0.000 1.153 476 A CA -0.433 51.587 52.037 -0.029 0.000 0.764 476 A CB 0.825 19.811 19.000 -0.023 0.000 1.174 476 A HN 0.467 nan 8.150 nan 0.000 0.467 477 I N 4.911 125.471 120.570 -0.016 0.000 2.405 477 I HA 0.309 4.479 4.170 0.000 0.000 0.280 477 I C -0.801 175.317 176.117 0.000 0.000 1.027 477 I CA -0.308 60.990 61.300 -0.004 0.000 1.161 477 I CB 0.897 38.895 38.000 -0.003 0.000 1.300 477 I HN 0.406 nan 8.210 nan 0.000 0.463 478 I N 5.326 125.898 120.570 0.004 0.000 2.382 478 I HA 0.278 4.448 4.170 0.000 0.000 0.285 478 I C -0.289 175.833 176.117 0.008 0.000 1.007 478 I CA -0.363 60.940 61.300 0.005 0.000 1.142 478 I CB 1.128 39.130 38.000 0.003 0.000 1.289 478 I HN 0.459 nan 8.210 nan 0.000 0.453 479 D N 3.413 123.817 120.400 0.007 0.000 2.956 479 D HA -0.133 4.507 4.640 0.000 0.000 0.240 479 D C 0.411 176.715 176.300 0.006 0.000 1.141 479 D CA 0.928 54.932 54.000 0.007 0.000 0.820 479 D CB -0.467 40.340 40.800 0.012 0.000 0.988 479 D HN 0.793 nan 8.370 nan 0.000 0.417 480 T N -2.629 111.926 114.554 0.002 0.000 2.910 480 T HA 0.575 4.925 4.350 0.000 0.000 0.287 480 T C 0.632 175.318 174.700 -0.023 0.000 1.050 480 T CA -0.302 61.797 62.100 -0.001 0.000 1.011 480 T CB 2.033 70.911 68.868 0.017 0.000 1.195 480 T HN 0.091 nan 8.240 nan 0.000 0.540 481 N N -0.192 118.482 118.700 -0.043 0.000 2.735 481 N HA -0.206 4.534 4.740 0.000 0.000 0.248 481 N C 0.926 176.357 175.510 -0.133 0.000 1.083 481 N CA 1.348 54.348 53.050 -0.084 0.000 0.703 481 N CB -1.546 36.918 38.487 -0.037 0.000 1.005 481 N HN 1.007 nan 8.380 nan 0.000 0.550 482 T N -3.611 110.860 114.554 -0.138 0.000 3.007 482 T HA -0.071 4.279 4.350 0.000 0.000 0.270 482 T C 1.212 175.784 174.700 -0.213 0.000 1.107 482 T CA 1.202 63.225 62.100 -0.127 0.000 1.118 482 T CB -0.009 68.820 68.868 -0.065 0.000 0.889 482 T HN 0.402 nan 8.240 nan 0.000 0.506 483 K N 0.616 120.761 120.400 -0.425 0.000 2.414 483 K HA 0.130 4.450 4.320 0.000 0.000 0.204 483 K C -0.177 176.092 176.600 -0.551 0.000 1.026 483 K CA -0.047 55.873 56.287 -0.612 0.000 1.108 483 K CB 0.424 32.208 32.500 -1.193 0.000 0.855 483 K HN 0.224 nan 8.250 nan 0.000 0.517 484 D N 0.445 120.651 120.400 -0.323 0.000 2.811 484 D HA -0.203 4.437 4.640 0.000 0.000 0.231 484 D C 0.395 176.692 176.300 -0.006 0.000 1.157 484 D CA 0.595 54.516 54.000 -0.132 0.000 0.716 484 D CB -0.700 40.061 40.800 -0.066 0.000 1.077 484 D HN 0.176 nan 8.370 nan 0.000 0.428 485 F N 0.206 120.105 119.950 -0.084 0.000 2.186 485 F HA -0.024 4.503 4.527 0.000 0.000 0.299 485 F C 1.914 177.645 175.800 -0.115 0.000 1.090 485 F CA 1.138 59.065 58.000 -0.121 0.000 1.307 485 F CB -0.200 38.696 39.000 -0.174 0.000 1.019 485 F HN 0.067 nan 8.300 nan 0.000 0.489 486 Q N -1.943 117.912 119.800 0.091 0.000 2.385 486 Q HA 0.664 5.005 4.340 0.000 0.000 0.262 486 Q C 0.965 176.970 176.000 0.009 0.000 1.050 486 Q CA -0.004 55.810 55.803 0.019 0.000 0.903 486 Q CB 1.358 30.102 28.738 0.010 0.000 1.325 486 Q HN 0.014 nan 8.270 nan 0.000 0.485 487 A N 0.560 123.377 122.820 -0.004 0.000 2.169 487 A HA 0.108 4.429 4.320 0.000 0.000 0.212 487 A C -0.011 177.582 177.584 0.016 0.000 1.153 487 A CA 0.818 52.853 52.037 -0.004 0.000 0.756 487 A CB -0.589 18.395 19.000 -0.027 0.000 0.813 487 A HN 0.679 nan 8.150 nan 0.000 0.471 488 N N -2.764 115.957 118.700 0.035 0.000 3.046 488 N HA 0.146 4.886 4.740 0.000 0.000 0.243 488 N C -0.404 175.142 175.510 0.060 0.000 1.452 488 N CA -0.636 52.446 53.050 0.052 0.000 0.882 488 N CB 0.493 39.031 38.487 0.085 0.000 1.425 488 N HN 0.002 nan 8.380 nan 0.000 0.517 489 Q N -0.106 119.724 119.800 0.050 0.000 2.204 489 Q HA 0.303 4.643 4.340 0.000 0.000 0.198 489 Q C 0.211 176.250 176.000 0.065 0.000 0.946 489 Q CA 0.855 56.684 55.803 0.044 0.000 0.859 489 Q CB 0.751 29.502 28.738 0.023 0.000 0.946 489 Q HN 0.574 nan 8.270 nan 0.000 0.474 490 I N -0.543 120.065 120.570 0.064 0.000 2.571 490 I HA 0.295 4.465 4.170 0.000 0.000 0.289 490 I C -1.968 174.196 176.117 0.078 0.000 1.115 490 I CA -1.105 60.225 61.300 0.050 0.000 1.045 490 I CB 1.673 39.657 38.000 -0.025 0.000 1.238 490 I HN -0.106 nan 8.210 nan 0.000 0.424 491 Y N 7.992 128.247 120.300 -0.076 0.000 2.376 491 Y HA 0.756 5.306 4.550 0.000 0.000 0.340 491 Y C -1.482 174.263 175.900 -0.258 0.000 0.965 491 Y CA -1.012 56.999 58.100 -0.147 0.000 1.078 491 Y CB 1.470 39.843 38.460 -0.145 0.000 1.193 491 Y HN 0.423 nan 8.280 nan 0.000 0.452 492 I N 5.617 125.600 120.570 -0.979 0.000 2.478 492 I HA 0.215 4.385 4.170 0.000 0.000 0.287 492 I C 0.525 176.040 176.117 -1.003 0.000 1.042 492 I CA -0.412 60.389 61.300 -0.832 0.000 1.067 492 I CB 2.382 40.103 38.000 -0.465 0.000 1.233 492 I HN 0.776 nan 8.210 nan 0.000 0.431 493 S N 3.837 119.021 115.700 -0.859 0.000 2.356 493 S HA 0.110 4.580 4.470 0.000 0.000 0.219 493 S C 1.104 175.583 174.600 -0.201 0.000 1.036 493 S CA 0.454 58.356 58.200 -0.497 0.000 0.965 493 S CB -0.216 62.838 63.200 -0.243 0.000 0.864 493 S HN 0.677 nan 8.310 nan 0.000 0.471 494 G N 0.731 109.471 108.800 -0.101 0.000 2.535 494 G HA2 0.572 4.532 3.960 0.000 0.000 0.282 494 G HA3 0.572 4.532 3.960 0.000 0.000 0.282 494 G C -0.205 174.765 174.900 0.116 0.000 1.350 494 G CA -0.488 44.665 45.100 0.090 0.000 1.039 494 G HN 0.730 nan 8.290 nan 0.000 0.509 495 A N -0.772 122.216 122.820 0.280 0.000 2.671 495 A HA 0.498 4.818 4.320 0.000 0.000 0.306 495 A C 0.163 177.723 177.584 -0.039 0.000 1.473 495 A CA -0.290 51.791 52.037 0.074 0.000 1.155 495 A CB -1.056 17.993 19.000 0.082 0.000 1.123 495 A HN 0.606 nan 8.150 nan 0.000 0.545 496 C N 1.688 120.980 119.300 -0.013 0.000 2.822 496 C HA 0.799 5.259 4.460 0.000 0.000 0.341 496 C C 0.079 175.072 174.990 0.005 0.000 1.301 496 C CA -1.027 57.994 59.018 0.006 0.000 1.706 496 C CB 1.676 29.501 27.740 0.143 0.000 2.178 496 C HN 0.782 nan 8.230 nan 0.000 0.481 497 R N 0.899 121.412 120.500 0.020 0.000 2.480 497 R HA 0.684 5.024 4.340 0.000 0.000 0.306 497 R C -1.672 174.680 176.300 0.086 0.000 0.958 497 R CA -0.385 55.721 56.100 0.010 0.000 0.861 497 R CB 1.583 31.854 30.300 -0.048 0.000 1.171 497 R HN 0.545 nan 8.270 nan 0.000 0.445 498 V N 3.478 123.430 119.914 0.063 0.000 2.444 498 V HA 0.311 4.431 4.120 0.000 0.000 0.294 498 V C -0.176 175.940 176.094 0.037 0.000 1.022 498 V CA -0.906 61.445 62.300 0.085 0.000 0.850 498 V CB 1.805 33.646 31.823 0.030 0.000 0.992 498 V HN 0.543 nan 8.190 nan 0.000 0.426 499 N N 3.838 122.563 118.700 0.043 0.000 2.626 499 N HA 0.557 5.297 4.740 0.000 0.000 0.242 499 N C -0.044 175.478 175.510 0.019 0.000 1.005 499 N CA 0.600 53.663 53.050 0.021 0.000 0.905 499 N CB 1.438 39.935 38.487 0.018 0.000 1.128 499 N HN 1.108 nan 8.380 nan 0.000 0.512 500 G N 2.142 110.947 108.800 0.009 0.000 3.251 500 G HA2 -0.075 3.885 3.960 0.000 0.000 0.680 500 G HA3 -0.075 3.885 3.960 0.000 0.000 0.680 500 G C -1.555 173.345 174.900 0.001 0.000 1.129 500 G CA -0.546 44.556 45.100 0.004 0.000 0.994 500 G HN 0.583 nan 8.290 nan 0.000 0.450 501 L N 3.214 124.432 121.223 -0.008 0.000 2.446 501 L HA 0.730 5.070 4.340 0.000 0.000 0.268 501 L C 0.160 177.021 176.870 -0.016 0.000 0.975 501 L CA -0.942 53.889 54.840 -0.016 0.000 0.848 501 L CB 1.199 43.243 42.059 -0.026 0.000 1.225 501 L HN 0.587 nan 8.230 nan 0.000 0.410 502 R N 5.870 126.361 120.500 -0.016 0.000 2.265 502 R HA 0.731 5.071 4.340 0.000 0.000 0.319 502 R C -1.263 175.031 176.300 -0.011 0.000 1.006 502 R CA -0.651 55.442 56.100 -0.012 0.000 0.880 502 R CB 1.336 31.630 30.300 -0.010 0.000 1.077 502 R HN 0.561 nan 8.270 nan 0.000 0.454 503 L N 3.914 125.132 121.223 -0.008 0.000 2.370 503 L HA 0.561 4.901 4.340 0.000 0.000 0.266 503 L C -0.670 176.200 176.870 0.000 0.000 1.002 503 L CA -1.223 53.614 54.840 -0.005 0.000 0.818 503 L CB 1.722 43.778 42.059 -0.006 0.000 1.325 503 L HN 0.440 nan 8.230 nan 0.000 0.418 504 I N 0.733 121.304 120.570 0.002 0.000 8.362 504 I HA -0.159 4.012 4.170 0.000 0.000 0.126 504 I C 0.519 176.639 176.117 0.005 0.000 1.855 504 I CA 0.770 62.072 61.300 0.005 0.000 2.037 504 I CB -1.635 36.370 38.000 0.008 0.000 3.817 504 I HN 0.920 nan 8.210 nan 0.000 0.169 505 G N 5.054 113.857 108.800 0.006 0.000 2.968 505 G HA2 0.535 4.496 3.960 0.000 0.000 0.206 505 G HA3 0.535 4.496 3.960 0.000 0.000 0.206 505 G C 0.915 175.819 174.900 0.007 0.000 2.051 505 G CA 0.539 45.642 45.100 0.006 0.000 0.773 505 G HN 0.657 nan 8.290 nan 0.000 0.741 506 I N 0.007 120.582 120.570 0.009 0.000 4.154 506 I HA 0.377 4.547 4.170 0.000 0.000 0.334 506 I C 1.651 177.774 176.117 0.010 0.000 1.371 506 I CA -0.188 61.118 61.300 0.009 0.000 1.110 506 I CB 0.128 38.134 38.000 0.009 0.000 1.085 506 I HN 0.132 nan 8.210 nan 0.000 0.398 507 R N -0.109 120.397 120.500 0.010 0.000 1.364 507 R HA 0.490 4.830 4.340 0.000 0.000 0.097 507 R C 0.630 176.934 176.300 0.007 0.000 0.962 507 R CA 0.122 56.227 56.100 0.008 0.000 1.960 507 R CB -0.309 29.995 30.300 0.005 0.000 1.053 507 R HN 0.155 nan 8.270 nan 0.000 0.714 515 T N 0.484 115.050 114.554 0.021 0.000 2.866 515 T HA 0.248 4.598 4.350 0.000 0.000 0.250 515 T C 0.267 174.978 174.700 0.018 0.000 1.033 515 T CA 1.061 63.171 62.100 0.016 0.000 1.145 515 T CB 0.330 69.204 68.868 0.010 0.000 0.866 515 T HN 0.430 nan 8.240 nan 0.000 0.434 516 I N 1.358 121.934 120.570 0.011 0.000 2.466 516 I HA 0.439 4.609 4.170 0.000 0.000 0.289 516 I C -2.042 174.083 176.117 0.013 0.000 1.026 516 I CA -0.833 60.469 61.300 0.003 0.000 1.078 516 I CB 1.975 39.957 38.000 -0.031 0.000 1.249 516 I HN -0.101 nan 8.210 nan 0.000 0.429 517 D N 6.809 127.237 120.400 0.047 0.000 2.440 517 D HA 0.605 5.245 4.640 0.000 0.000 0.252 517 D C -0.957 175.350 176.300 0.011 0.000 1.180 517 D CA -0.178 53.866 54.000 0.075 0.000 0.894 517 D CB 1.767 42.669 40.800 0.170 0.000 1.111 517 D HN 0.603 nan 8.370 nan 0.000 0.544 518 A N 4.801 127.581 122.820 -0.067 0.000 3.266 518 A HA 0.461 4.781 4.320 0.000 0.000 0.310 518 A C -1.993 175.534 177.584 -0.096 0.000 1.066 518 A CA -1.001 50.941 52.037 -0.157 0.000 0.839 518 A CB 0.934 19.833 19.000 -0.168 0.000 1.192 518 A HN 0.328 nan 8.150 nan 0.000 0.496 519 P HA -0.166 nan 4.420 nan 0.000 0.217 519 P C 0.722 178.003 177.300 -0.031 0.000 1.148 519 P CA 1.463 64.547 63.100 -0.027 0.000 0.834 519 P CB 0.232 31.935 31.700 0.005 0.000 0.783 520 N N -2.032 116.641 118.700 -0.044 0.000 2.187 520 N HA 0.111 4.851 4.740 0.000 0.000 0.212 520 N C -0.120 175.375 175.510 -0.025 0.000 1.152 520 N CA 0.222 53.259 53.050 -0.021 0.000 0.872 520 N CB 0.467 38.954 38.487 0.001 0.000 1.025 520 N HN 0.063 nan 8.380 nan 0.000 0.514 521 S N -0.052 115.619 115.700 -0.048 0.000 2.608 521 S HA 0.451 4.921 4.470 0.000 0.000 0.291 521 S C 0.188 174.763 174.600 -0.040 0.000 1.146 521 S CA -0.350 57.824 58.200 -0.044 0.000 1.043 521 S CB 2.149 65.310 63.200 -0.064 0.000 1.037 521 S HN -0.045 nan 8.310 nan 0.000 0.520 522 T N 2.266 116.801 114.554 -0.031 0.000 2.771 522 T HA 0.588 4.938 4.350 0.000 0.000 0.281 522 T C -0.562 174.123 174.700 -0.026 0.000 0.982 522 T CA -0.414 61.668 62.100 -0.030 0.000 0.978 522 T CB 0.846 69.699 68.868 -0.025 0.000 0.930 522 T HN 0.329 nan 8.240 nan 0.000 0.447 523 V N 2.229 122.125 119.914 -0.031 0.000 2.914 523 V HA 0.860 4.981 4.120 0.000 0.000 0.314 523 V C -0.196 175.884 176.094 -0.023 0.000 1.084 523 V CA -0.759 61.525 62.300 -0.027 0.000 0.963 523 V CB 2.243 34.041 31.823 -0.040 0.000 1.025 523 V HN 0.857 nan 8.190 nan 0.000 0.432 524 S N 1.225 116.915 115.700 -0.016 0.000 2.541 524 S HA 0.677 5.147 4.470 0.000 0.000 0.271 524 S C 0.179 174.773 174.600 -0.010 0.000 1.133 524 S CA 0.472 58.664 58.200 -0.013 0.000 0.876 524 S CB 1.578 64.772 63.200 -0.009 0.000 1.105 524 S HN 2.349 nan 8.310 nan 0.000 0.470 525 G N 3.080 111.875 108.800 -0.010 0.000 2.212 525 G HA2 -0.177 3.783 3.960 0.000 0.000 0.255 525 G HA3 -0.177 3.783 3.960 0.000 0.000 0.255 525 G C -0.131 174.764 174.900 -0.008 0.000 1.062 525 G CA 0.144 45.240 45.100 -0.007 0.000 0.815 525 G HN 0.789 nan 8.290 nan 0.000 0.497 526 I N 1.598 122.161 120.570 -0.011 0.000 2.529 526 I HA 0.425 4.595 4.170 0.000 0.000 0.284 526 I C 1.113 177.226 176.117 -0.006 0.000 1.082 526 I CA 0.600 61.893 61.300 -0.012 0.000 1.406 526 I CB 1.130 39.120 38.000 -0.016 0.000 1.405 526 I HN 0.372 nan 8.210 nan 0.000 0.548 527 T N 1.996 116.547 114.554 -0.005 0.000 2.893 527 T HA 0.874 5.224 4.350 0.000 0.000 0.291 527 T C -0.251 174.449 174.700 0.000 0.000 1.028 527 T CA -0.545 61.554 62.100 -0.001 0.000 0.995 527 T CB 2.093 70.960 68.868 -0.001 0.000 1.051 527 T HN 1.144 nan 8.240 nan 0.000 0.470 528 G N 1.672 110.475 108.800 0.004 0.000 2.406 528 G HA2 0.224 4.185 3.960 0.000 0.000 0.680 528 G HA3 0.224 4.185 3.960 0.000 0.000 0.680 528 G C -0.285 174.622 174.900 0.012 0.000 1.338 528 G CA -0.878 44.226 45.100 0.006 0.000 0.941 528 G HN 0.755 nan 8.290 nan 0.000 0.633 529 M N 1.270 120.879 119.600 0.015 0.000 3.663 529 M HA 0.220 4.700 4.480 0.000 0.000 0.198 529 M C 1.127 177.439 176.300 0.020 0.000 1.365 529 M CA -0.292 55.021 55.300 0.022 0.000 1.595 529 M CB -0.782 31.832 32.600 0.025 0.000 1.120 529 M HN 0.539 nan 8.290 nan 0.000 0.522 530 V N 1.597 121.521 119.914 0.017 0.000 2.811 530 V HA 0.070 4.190 4.120 0.000 0.000 0.302 530 V C 0.043 176.152 176.094 0.024 0.000 1.063 530 V CA -0.157 62.154 62.300 0.017 0.000 1.088 530 V CB 1.197 33.027 31.823 0.011 0.000 0.982 530 V HN 0.507 nan 8.190 nan 0.000 0.485 531 D N 6.617 127.032 120.400 0.026 0.000 2.316 531 D HA 0.351 4.992 4.640 0.000 0.000 0.245 531 D C -1.733 174.596 176.300 0.047 0.000 1.171 531 D CA -2.139 51.880 54.000 0.032 0.000 0.856 531 D CB 1.848 42.665 40.800 0.028 0.000 1.090 531 D HN 0.334 nan 8.370 nan 0.000 0.476 532 P HA -0.152 nan 4.420 nan 0.000 0.219 532 P C 1.240 178.660 177.300 0.200 0.000 1.146 532 P CA 1.070 64.245 63.100 0.125 0.000 0.808 532 P CB 0.073 31.853 31.700 0.134 0.000 0.779 533 S N -0.870 114.902 115.700 0.121 0.000 2.507 533 S HA -0.055 4.415 4.470 0.000 0.000 0.235 533 S C 1.566 176.223 174.600 0.095 0.000 0.988 533 S CA 0.488 58.754 58.200 0.110 0.000 0.944 533 S CB -0.735 62.491 63.200 0.044 0.000 0.762 533 S HN 0.159 nan 8.310 nan 0.000 0.526 534 R N 0.327 120.869 120.500 0.070 0.000 2.466 534 R HA 0.455 4.796 4.340 0.000 0.000 0.279 534 R C -0.562 175.755 176.300 0.029 0.000 0.976 534 R CA -0.039 56.087 56.100 0.044 0.000 1.081 534 R CB 0.102 30.420 30.300 0.031 0.000 1.215 534 R HN 0.446 nan 8.270 nan 0.000 0.546 535 I N 0.898 121.481 120.570 0.023 0.000 2.378 535 I HA 0.203 4.373 4.170 0.000 0.000 0.291 535 I C -0.581 175.494 176.117 -0.070 0.000 0.992 535 I CA -0.915 60.364 61.300 -0.034 0.000 1.154 535 I CB 1.658 39.613 38.000 -0.076 0.000 1.315 535 I HN -0.085 nan 8.210 nan 0.000 0.448 536 N N 6.589 125.255 118.700 -0.056 0.000 2.519 536 N HA 0.608 5.348 4.740 0.000 0.000 0.286 536 N C -1.246 174.226 175.510 -0.063 0.000 1.079 536 N CA -0.441 52.575 53.050 -0.056 0.000 0.878 536 N CB 1.549 40.033 38.487 -0.005 0.000 1.375 536 N HN 0.432 nan 8.380 nan 0.000 0.514 537 V N 0.294 120.155 119.914 -0.088 0.000 3.181 537 V HA 0.883 5.004 4.120 0.000 0.000 0.308 537 V C 0.789 176.844 176.094 -0.064 0.000 1.214 537 V CA -0.362 61.893 62.300 -0.076 0.000 1.053 537 V CB 1.120 32.893 31.823 -0.084 0.000 1.069 537 V HN 0.439 nan 8.190 nan 0.000 0.441 538 A N 0.708 123.498 122.820 -0.050 0.000 1.930 538 A HA 0.269 4.589 4.320 0.000 0.000 0.215 538 A C 0.900 178.462 177.584 -0.036 0.000 1.176 538 A CA 1.493 53.509 52.037 -0.035 0.000 0.632 538 A CB -0.572 18.412 19.000 -0.025 0.000 0.819 538 A HN 1.076 nan 8.150 nan 0.000 0.445 539 N N -1.499 117.176 118.700 -0.043 0.000 2.431 539 N HA 0.444 5.184 4.740 0.000 0.000 0.275 539 N C -2.376 173.107 175.510 -0.045 0.000 1.091 539 N CA -0.560 52.467 53.050 -0.039 0.000 0.922 539 N CB 1.333 39.804 38.487 -0.026 0.000 1.666 539 N HN 0.115 nan 8.380 nan 0.000 0.484 540 L N 2.919 124.113 121.223 -0.047 0.000 2.381 540 L HA 0.909 5.249 4.340 0.000 0.000 0.274 540 L C -1.411 175.441 176.870 -0.030 0.000 0.988 540 L CA -0.228 54.585 54.840 -0.046 0.000 0.824 540 L CB 1.489 43.508 42.059 -0.067 0.000 1.263 540 L HN 0.726 nan 8.230 nan 0.000 0.410 541 A N 3.544 126.350 122.820 -0.024 0.000 2.594 541 A HA 0.787 5.107 4.320 0.000 0.000 0.296 541 A C -1.633 175.943 177.584 -0.014 0.000 1.061 541 A CA -0.645 51.382 52.037 -0.017 0.000 0.689 541 A CB 1.479 20.470 19.000 -0.015 0.000 1.280 541 A HN 0.472 nan 8.150 nan 0.000 0.406 542 E N 1.983 122.176 120.200 -0.012 0.000 2.489 542 E HA 0.236 4.586 4.350 0.000 0.000 0.232 542 E C -0.197 176.398 176.600 -0.009 0.000 0.990 542 E CA -0.492 55.902 56.400 -0.009 0.000 0.768 542 E CB 1.006 30.701 29.700 -0.009 0.000 1.270 542 E HN 0.635 nan 8.360 nan 0.000 0.423 543 E N 0.730 120.925 120.200 -0.008 0.000 2.208 543 E HA -0.029 4.321 4.350 0.000 0.000 0.193 543 E C 1.043 177.639 176.600 -0.006 0.000 0.988 543 E CA 0.600 56.996 56.400 -0.007 0.000 0.828 543 E CB 0.328 30.023 29.700 -0.007 0.000 0.763 543 E HN 0.422 nan 8.360 nan 0.000 0.478 544 G N 1.159 109.955 108.800 -0.006 0.000 4.433 544 G HA2 0.374 4.334 3.960 0.000 0.000 0.304 544 G HA3 0.374 4.334 3.960 0.000 0.000 0.304 544 G C 0.195 175.092 174.900 -0.004 0.000 1.254 544 G CA -0.353 44.743 45.100 -0.005 0.000 0.999 544 G HN -0.050 nan 8.290 nan 0.000 0.576 545 L N 0.291 121.511 121.223 -0.005 0.000 2.439 545 L HA 0.590 4.931 4.340 0.000 0.000 0.261 545 L C 1.364 178.232 176.870 -0.004 0.000 1.153 545 L CA -0.602 54.235 54.840 -0.004 0.000 0.808 545 L CB 1.096 43.152 42.059 -0.005 0.000 1.126 545 L HN 0.244 nan 8.230 nan 0.000 0.460 546 G N 0.354 109.152 108.800 -0.003 0.000 2.630 546 G HA2 0.150 4.110 3.960 0.000 0.000 0.223 546 G HA3 0.150 4.110 3.960 0.000 0.000 0.223 546 G C -0.143 174.755 174.900 -0.003 0.000 1.434 546 G CA -0.737 44.362 45.100 -0.003 0.000 1.057 546 G HN 0.608 nan 8.290 nan 0.000 0.570 547 N N -0.132 118.566 118.700 -0.003 0.000 2.454 547 N HA 0.141 4.881 4.740 0.000 0.000 0.254 547 N C -0.395 175.113 175.510 -0.004 0.000 1.228 547 N CA 0.496 53.543 53.050 -0.004 0.000 0.900 547 N CB 1.239 39.725 38.487 -0.003 0.000 1.089 547 N HN 0.206 nan 8.380 nan 0.000 0.449 548 I N 1.070 121.636 120.570 -0.006 0.000 2.603 548 I HA 0.389 4.559 4.170 0.000 0.000 0.300 548 I C 0.370 176.482 176.117 -0.008 0.000 1.017 548 I CA -0.757 60.540 61.300 -0.006 0.000 1.098 548 I CB 2.094 40.088 38.000 -0.010 0.000 1.279 548 I HN 0.242 nan 8.210 nan 0.000 0.437 549 R N 4.192 124.690 120.500 -0.003 0.000 2.532 549 R HA 0.748 5.088 4.340 0.000 0.000 0.297 549 R C -1.443 174.856 176.300 -0.001 0.000 0.984 549 R CA -0.563 55.534 56.100 -0.006 0.000 0.884 549 R CB 1.842 32.141 30.300 -0.001 0.000 1.182 549 R HN 0.745 nan 8.270 nan 0.000 0.442 550 A N 4.762 127.574 122.820 -0.014 0.000 2.253 550 A HA 0.369 4.689 4.320 0.000 0.000 0.316 550 A C -0.815 176.759 177.584 -0.016 0.000 1.327 550 A CA -0.760 51.271 52.037 -0.010 0.000 0.917 550 A CB 0.442 19.423 19.000 -0.032 0.000 1.162 550 A HN 0.805 nan 8.150 nan 0.000 0.535 551 N N 1.892 120.603 118.700 0.019 0.000 2.437 551 N HA 0.232 4.972 4.740 0.000 0.000 0.259 551 N C -0.859 174.641 175.510 -0.018 0.000 0.983 551 N CA -0.001 53.032 53.050 -0.029 0.000 0.937 551 N CB 1.807 40.339 38.487 0.076 0.000 1.122 551 N HN 0.504 nan 8.380 nan 0.000 0.499 552 S N 2.689 118.298 115.700 -0.152 0.000 2.442 552 S HA 0.586 5.056 4.470 0.000 0.000 0.297 552 S C -1.017 173.440 174.600 -0.238 0.000 1.131 552 S CA -0.543 57.641 58.200 -0.026 0.000 1.092 552 S CB 0.080 63.305 63.200 0.041 0.000 0.998 552 S HN 0.304 nan 8.310 nan 0.000 0.478 553 F N 2.311 122.317 119.950 0.093 0.000 2.520 553 F HA 0.607 5.134 4.527 0.000 0.000 0.322 553 F C 1.326 177.023 175.800 -0.172 0.000 1.103 553 F CA -0.084 57.908 58.000 -0.013 0.000 0.926 553 F CB 1.947 40.931 39.000 -0.027 0.000 1.154 553 F HN 0.820 nan 8.300 nan 0.000 0.453 554 G N 1.381 110.158 108.800 -0.039 0.000 2.162 554 G HA2 -0.303 3.658 3.960 0.000 0.000 0.260 554 G HA3 -0.303 3.658 3.960 0.000 0.000 0.260 554 G C -0.695 173.957 174.900 -0.414 0.000 0.976 554 G CA 0.015 44.957 45.100 -0.265 0.000 0.655 554 G HN 0.540 nan 8.290 nan 0.000 0.533 555 Y N -0.943 119.380 120.300 0.038 0.000 2.605 555 Y HA 0.546 5.096 4.550 0.000 0.000 0.343 555 Y C 0.653 176.556 175.900 0.005 0.000 1.036 555 Y CA -1.320 56.795 58.100 0.026 0.000 1.065 555 Y CB 1.137 39.616 38.460 0.031 0.000 1.288 555 Y HN -0.050 nan 8.280 nan 0.000 0.481 556 D N 0.368 120.890 120.400 0.203 0.000 2.340 556 D HA 0.053 4.693 4.640 0.000 0.000 0.220 556 D C -0.192 176.158 176.300 0.083 0.000 1.039 556 D CA 0.547 54.613 54.000 0.110 0.000 0.866 556 D CB 0.319 41.178 40.800 0.099 0.000 0.913 556 D HN 0.435 nan 8.370 nan 0.000 0.523 557 S N -0.862 114.888 115.700 0.082 0.000 2.607 557 S HA 0.754 5.224 4.470 0.000 0.000 0.273 557 S C -0.948 173.629 174.600 -0.037 0.000 1.148 557 S CA -0.980 57.192 58.200 -0.046 0.000 0.833 557 S CB 2.753 65.883 63.200 -0.117 0.000 1.130 557 S HN 0.007 nan 8.310 nan 0.000 0.470 558 A N 0.398 123.157 122.820 -0.101 0.000 2.374 558 A HA 1.019 5.339 4.320 0.000 0.000 0.317 558 A C -0.269 177.260 177.584 -0.092 0.000 1.094 558 A CA -0.573 51.419 52.037 -0.074 0.000 0.765 558 A CB 1.313 20.262 19.000 -0.085 0.000 1.268 558 A HN 2.059 nan 8.150 nan 0.000 0.438 559 A N 1.020 123.773 122.820 -0.112 0.000 2.549 559 A HA 0.747 5.067 4.320 0.000 0.000 0.297 559 A C -1.287 176.165 177.584 -0.220 0.000 1.061 559 A CA -0.306 51.592 52.037 -0.233 0.000 0.690 559 A CB 0.984 19.814 19.000 -0.283 0.000 1.287 559 A HN 0.774 nan 8.150 nan 0.000 0.402 560 I N 2.157 122.557 120.570 -0.284 0.000 2.466 560 I HA 0.274 4.444 4.170 0.000 0.000 0.279 560 I C -0.305 175.663 176.117 -0.248 0.000 1.033 560 I CA -0.231 60.950 61.300 -0.198 0.000 1.123 560 I CB 1.700 39.614 38.000 -0.143 0.000 1.237 560 I HN 0.603 nan 8.210 nan 0.000 0.460 561 K N 6.120 126.398 120.400 -0.205 0.000 2.118 561 K HA 0.779 5.099 4.320 0.000 0.000 0.254 561 K C -1.164 175.370 176.600 -0.111 0.000 0.961 561 K CA -0.803 55.370 56.287 -0.189 0.000 0.876 561 K CB 2.074 34.475 32.500 -0.165 0.000 1.077 561 K HN 0.296 nan 8.250 nan 0.000 0.440 562 L N 1.457 122.623 121.223 -0.095 0.000 2.365 562 L HA 0.534 4.874 4.340 0.000 0.000 0.273 562 L C -0.504 176.336 176.870 -0.050 0.000 1.000 562 L CA -0.522 54.284 54.840 -0.057 0.000 0.819 562 L CB 1.856 43.883 42.059 -0.053 0.000 1.284 562 L HN 0.499 nan 8.230 nan 0.000 0.418 563 R N 3.181 123.665 120.500 -0.027 0.000 2.514 563 R HA 0.613 4.953 4.340 0.000 0.000 0.296 563 R C -1.532 174.759 176.300 -0.015 0.000 1.012 563 R CA -0.483 55.579 56.100 -0.063 0.000 0.897 563 R CB 1.235 31.466 30.300 -0.115 0.000 1.184 563 R HN 0.645 nan 8.270 nan 0.000 0.440 564 I N 4.998 125.541 120.570 -0.044 0.000 2.291 564 I HA 0.157 4.327 4.170 0.000 0.000 0.290 564 I C 0.589 176.694 176.117 -0.020 0.000 1.050 564 I CA -0.574 60.733 61.300 0.011 0.000 1.245 564 I CB 1.217 39.215 38.000 -0.004 0.000 1.405 564 I HN 0.742 nan 8.210 nan 0.000 0.478 565 H N 3.861 122.925 119.070 -0.010 0.000 2.489 565 H HA -0.140 4.416 4.556 0.000 0.000 0.293 565 H C 2.075 177.400 175.328 -0.005 0.000 1.066 565 H CA 1.333 57.377 56.048 -0.007 0.000 1.305 565 H CB 0.066 29.825 29.762 -0.006 0.000 1.386 565 H HN 0.498 nan 8.280 nan 0.000 0.551 566 K N 0.196 120.647 120.400 0.085 0.000 2.148 566 K HA -0.115 4.205 4.320 0.000 0.000 0.204 566 K C 1.862 178.471 176.600 0.015 0.000 1.050 566 K CA 0.862 57.176 56.287 0.045 0.000 0.942 566 K CB -0.054 32.467 32.500 0.034 0.000 0.724 566 K HN 0.193 nan 8.250 nan 0.000 0.446 567 L N -0.348 120.873 121.223 -0.004 0.000 2.049 567 L HA 0.082 4.422 4.340 0.000 0.000 0.203 567 L C 0.291 177.140 176.870 -0.035 0.000 1.074 567 L CA 1.216 56.044 54.840 -0.020 0.000 0.749 567 L CB 0.301 42.343 42.059 -0.029 0.000 0.907 567 L HN 0.095 nan 8.230 nan 0.000 0.439 568 S N -1.984 113.674 115.700 -0.070 0.000 2.548 568 S HA 0.299 4.769 4.470 0.000 0.000 0.278 568 S C 0.047 174.532 174.600 -0.191 0.000 1.150 568 S CA -0.736 57.410 58.200 -0.090 0.000 0.907 568 S CB 1.051 64.203 63.200 -0.080 0.000 1.108 568 S HN 0.232 nan 8.310 nan 0.000 0.459 569 K N 1.566 121.879 120.400 -0.146 0.000 2.400 569 K HA 0.061 4.381 4.320 0.000 0.000 0.194 569 K C 1.476 177.971 176.600 -0.175 0.000 1.033 569 K CA 1.159 57.319 56.287 -0.213 0.000 1.021 569 K CB 0.111 32.635 32.500 0.040 0.000 0.808 569 K HN 0.788 nan 8.250 nan 0.000 0.505 570 T N -1.922 112.565 114.554 -0.112 0.000 2.990 570 T HA 0.243 4.593 4.350 0.000 0.000 0.250 570 T C 0.620 175.278 174.700 -0.071 0.000 1.041 570 T CA -0.223 61.836 62.100 -0.069 0.000 1.010 570 T CB 0.138 68.986 68.868 -0.033 0.000 1.003 570 T HN -0.110 nan 8.240 nan 0.000 0.499 571 L N 2.138 123.307 121.223 -0.090 0.000 2.346 571 L HA 0.537 4.877 4.340 0.000 0.000 0.276 571 L C -0.815 176.003 176.870 -0.087 0.000 1.006 571 L CA -1.183 53.616 54.840 -0.069 0.000 0.817 571 L CB 1.767 43.796 42.059 -0.050 0.000 1.272 571 L HN 0.048 nan 8.230 nan 0.000 0.421 572 D N 0.762 121.124 120.400 -0.063 0.000 2.389 572 D HA 0.055 4.695 4.640 0.000 0.000 0.247 572 D C 0.904 177.172 176.300 -0.053 0.000 1.128 572 D CA 0.129 54.090 54.000 -0.065 0.000 0.884 572 D CB 1.837 42.604 40.800 -0.055 0.000 1.194 572 D HN 0.629 nan 8.370 nan 0.000 0.441 573 S N 0.998 116.663 115.700 -0.057 0.000 2.478 573 S HA 0.232 4.702 4.470 0.000 0.000 0.222 573 S C 0.891 175.469 174.600 -0.037 0.000 1.008 573 S CA 0.153 58.326 58.200 -0.045 0.000 0.928 573 S CB 0.542 63.715 63.200 -0.045 0.000 0.781 573 S HN 0.600 nan 8.310 nan 0.000 0.518 574 G N -0.529 108.243 108.800 -0.047 0.000 2.559 574 G HA2 0.702 4.662 3.960 0.000 0.000 0.291 574 G HA3 0.702 4.662 3.960 0.000 0.000 0.291 574 G C -1.668 173.176 174.900 -0.094 0.000 1.424 574 G CA -0.314 44.758 45.100 -0.047 0.000 0.786 574 G HN 0.922 nan 8.290 nan 0.000 0.485 575 A N -0.972 121.778 122.820 -0.117 0.000 2.608 575 A HA 0.750 5.070 4.320 0.000 0.000 0.292 575 A C -2.208 175.231 177.584 -0.242 0.000 1.066 575 A CA -0.554 51.315 52.037 -0.279 0.000 0.676 575 A CB 1.802 20.456 19.000 -0.577 0.000 1.277 575 A HN 2.009 nan 8.150 nan 0.000 0.413 576 L N 1.264 122.292 121.223 -0.324 0.000 2.343 576 L HA 0.810 5.150 4.340 0.000 0.000 0.278 576 L C -1.778 174.912 176.870 -0.300 0.000 0.996 576 L CA -0.363 54.362 54.840 -0.193 0.000 0.831 576 L CB 0.505 42.488 42.059 -0.127 0.000 1.232 576 L HN 0.623 nan 8.230 nan 0.000 0.413 577 Y N 2.070 122.284 120.300 -0.143 0.000 2.587 577 Y HA 0.733 5.283 4.550 0.000 0.000 0.337 577 Y C 0.211 175.884 175.900 -0.378 0.000 1.065 577 Y CA -0.583 57.324 58.100 -0.322 0.000 1.126 577 Y CB 2.353 40.516 38.460 -0.496 0.000 1.279 577 Y HN 0.563 nan 8.280 nan 0.000 0.489 578 S N 0.571 116.085 115.700 -0.310 0.000 2.647 578 S HA 0.560 5.030 4.470 0.000 0.000 0.300 578 S C -1.794 172.511 174.600 -0.491 0.000 1.129 578 S CA -0.525 57.495 58.200 -0.301 0.000 1.029 578 S CB 0.026 63.131 63.200 -0.159 0.000 1.007 578 S HN 0.709 nan 8.310 nan 0.000 0.484 579 H N 2.564 121.396 119.070 -0.396 0.000 2.572 579 H HA 0.506 5.062 4.556 0.000 0.000 0.359 579 H C -0.160 175.034 175.328 -0.225 0.000 1.134 579 H CA -0.747 55.060 56.048 -0.402 0.000 1.187 579 H CB 1.266 30.568 29.762 -0.767 0.000 1.597 579 H HN 0.519 nan 8.280 nan 0.000 0.524 580 I N 2.174 122.771 120.570 0.044 0.000 2.648 580 I HA -0.046 4.124 4.170 0.000 0.000 0.284 580 I C -0.007 176.179 176.117 0.115 0.000 1.153 580 I CA 0.558 61.893 61.300 0.058 0.000 1.426 580 I CB 0.213 38.239 38.000 0.043 0.000 1.381 580 I HN 0.597 nan 8.210 nan 0.000 0.571 581 N N 4.506 123.268 118.700 0.104 0.000 2.437 581 N HA 0.435 5.175 4.740 0.000 0.000 0.259 581 N C 0.609 176.138 175.510 0.032 0.000 0.983 581 N CA 0.448 53.549 53.050 0.085 0.000 0.937 581 N CB 1.514 40.039 38.487 0.063 0.000 1.122 581 N HN 0.921 nan 8.380 nan 0.000 0.499 582 G N 1.752 110.561 108.800 0.016 0.000 2.866 582 G HA2 -0.173 3.787 3.960 0.000 0.000 0.274 582 G HA3 -0.173 3.787 3.960 0.000 0.000 0.274 582 G C 0.159 175.067 174.900 0.014 0.000 1.413 582 G CA -0.182 44.921 45.100 0.005 0.000 0.997 582 G HN 0.903 nan 8.290 nan 0.000 0.559 583 G N -0.954 107.853 108.800 0.013 0.000 2.749 583 G HA2 0.794 4.754 3.960 0.000 0.000 0.300 583 G HA3 0.794 4.754 3.960 0.000 0.000 0.300 583 G C -0.021 174.885 174.900 0.011 0.000 1.352 583 G CA 0.796 45.904 45.100 0.013 0.000 0.789 583 G HN 2.074 nan 8.290 nan 0.000 0.509 584 A N -1.218 121.607 122.820 0.008 0.000 2.531 584 A HA 0.512 4.832 4.320 0.000 0.000 0.236 584 A C 1.636 179.221 177.584 0.002 0.000 1.062 584 A CA 1.598 53.637 52.037 0.003 0.000 0.760 584 A CB -0.432 18.569 19.000 0.002 0.000 0.995 584 A HN 2.738 nan 8.150 nan 0.000 0.501 585 G N 1.022 109.822 108.800 -0.001 0.000 2.155 585 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 585 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 585 G C 1.147 176.048 174.900 0.001 0.000 0.983 585 G CA 1.351 46.451 45.100 -0.001 0.000 0.676 585 G HN 2.126 nan 8.290 nan 0.000 0.528 586 S N -0.519 115.183 115.700 0.003 0.000 2.481 586 S HA 0.337 4.807 4.470 0.000 0.000 0.231 586 S C 2.382 176.985 174.600 0.005 0.000 0.996 586 S CA 1.424 59.626 58.200 0.004 0.000 0.942 586 S CB -0.173 63.031 63.200 0.007 0.000 0.768 586 S HN 2.354 nan 8.310 nan 0.000 0.520 587 G N 0.310 109.112 108.800 0.004 0.000 2.168 587 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 587 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 587 G C 0.009 174.915 174.900 0.010 0.000 0.997 587 G CA 0.480 45.583 45.100 0.004 0.000 0.708 587 G HN 1.207 nan 8.290 nan 0.000 0.520 588 S N -1.005 114.704 115.700 0.015 0.000 2.540 588 S HA 0.962 5.432 4.470 0.000 0.000 0.275 588 S C -0.226 174.401 174.600 0.045 0.000 1.123 588 S CA 0.744 58.961 58.200 0.028 0.000 0.907 588 S CB 1.821 65.036 63.200 0.025 0.000 1.081 588 S HN 1.994 nan 8.310 nan 0.000 0.476 589 A N 2.465 125.325 122.820 0.066 0.000 2.609 589 A HA 0.798 5.118 4.320 0.000 0.000 0.291 589 A C -1.846 175.839 177.584 0.167 0.000 1.096 589 A CA -0.754 51.334 52.037 0.086 0.000 0.684 589 A CB 0.998 20.006 19.000 0.014 0.000 1.282 589 A HN 1.494 nan 8.150 nan 0.000 0.412 590 Y N -0.823 119.526 120.300 0.082 0.000 2.446 590 Y HA 0.815 5.365 4.550 0.000 0.000 0.345 590 Y C -0.261 175.721 175.900 0.137 0.000 0.984 590 Y CA -0.786 57.378 58.100 0.106 0.000 1.058 590 Y CB 1.532 40.071 38.460 0.132 0.000 1.220 590 Y HN 0.455 nan 8.280 nan 0.000 0.455 591 T N 4.604 119.290 114.554 0.219 0.000 2.829 591 T HA 0.335 4.685 4.350 0.000 0.000 0.282 591 T C -1.064 173.774 174.700 0.231 0.000 0.990 591 T CA -0.638 61.535 62.100 0.121 0.000 1.028 591 T CB 1.093 70.008 68.868 0.080 0.000 0.951 591 T HN 0.751 nan 8.240 nan 0.000 0.460 592 Q N 2.713 122.636 119.800 0.204 0.000 2.323 592 Q HA 0.607 4.947 4.340 0.000 0.000 0.271 592 Q C -1.944 174.178 176.000 0.203 0.000 1.048 592 Q CA -0.919 55.044 55.803 0.267 0.000 0.792 592 Q CB 1.568 30.542 28.738 0.395 0.000 1.280 592 Q HN 0.457 nan 8.270 nan 0.000 0.441 593 L N 3.811 125.117 121.223 0.139 0.000 2.305 593 L HA 0.596 4.936 4.340 0.000 0.000 0.284 593 L C -0.638 176.281 176.870 0.082 0.000 1.013 593 L CA 0.121 55.008 54.840 0.080 0.000 0.819 593 L CB 1.730 43.814 42.059 0.041 0.000 1.227 593 L HN 0.830 nan 8.230 nan 0.000 0.417 594 T N 2.015 116.617 114.554 0.080 0.000 2.926 594 T HA 0.991 5.341 4.350 0.000 0.000 0.289 594 T C -0.583 174.130 174.700 0.022 0.000 1.054 594 T CA -0.356 61.787 62.100 0.072 0.000 1.015 594 T CB 1.914 70.871 68.868 0.149 0.000 1.167 594 T HN 0.917 nan 8.240 nan 0.000 0.526 595 A N 0.981 123.807 122.820 0.010 0.000 2.549 595 A HA 0.705 5.026 4.320 0.000 0.000 0.297 595 A C -0.842 176.733 177.584 -0.015 0.000 1.061 595 A CA -0.949 51.081 52.037 -0.012 0.000 0.690 595 A CB 1.173 20.156 19.000 -0.028 0.000 1.287 595 A HN 1.128 nan 8.150 nan 0.000 0.402 596 I N 1.301 121.859 120.570 -0.021 0.000 2.519 596 I HA 0.564 4.734 4.170 0.000 0.000 0.287 596 I C 0.149 176.246 176.117 -0.033 0.000 1.047 596 I CA 0.331 61.617 61.300 -0.023 0.000 1.381 596 I CB 1.206 39.191 38.000 -0.025 0.000 1.417 596 I HN 0.629 nan 8.210 nan 0.000 0.540 597 S N 4.193 119.873 115.700 -0.033 0.000 2.543 597 S HA 0.556 5.026 4.470 0.000 0.000 0.271 597 S C 0.044 174.625 174.600 -0.032 0.000 1.148 597 S CA 0.125 58.301 58.200 -0.040 0.000 0.914 597 S CB 1.305 64.474 63.200 -0.051 0.000 1.096 597 S HN 1.290 nan 8.310 nan 0.000 0.471 598 G N 2.566 111.349 108.800 -0.028 0.000 2.283 598 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 598 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 598 G C 0.522 175.410 174.900 -0.019 0.000 1.029 598 G CA 0.751 45.838 45.100 -0.021 0.000 0.840 598 G HN 1.811 nan 8.290 nan 0.000 0.505 599 S N -2.368 113.319 115.700 -0.021 0.000 3.476 599 S HA -0.219 4.251 4.470 0.000 0.000 0.309 599 S C 0.787 175.376 174.600 -0.019 0.000 1.222 599 S CA 1.545 59.733 58.200 -0.020 0.000 0.922 599 S CB -1.354 61.837 63.200 -0.017 0.000 1.023 599 S HN 1.554 nan 8.310 nan 0.000 0.591 600 T N 2.850 117.392 114.554 -0.019 0.000 2.821 600 T HA 0.457 4.807 4.350 0.000 0.000 0.307 600 T C -2.556 172.137 174.700 -0.012 0.000 1.034 600 T CA -1.298 60.792 62.100 -0.016 0.000 0.953 600 T CB 1.512 70.368 68.868 -0.020 0.000 0.968 600 T HN -0.078 nan 8.240 nan 0.000 0.462 601 P HA 0.136 nan 4.420 nan 0.000 0.266 601 P C 0.089 177.405 177.300 0.026 0.000 1.195 601 P CA 0.239 63.345 63.100 0.010 0.000 0.768 601 P CB 0.275 31.987 31.700 0.019 0.000 0.838 602 D N 0.560 120.987 120.400 0.046 0.000 2.945 602 D HA -0.235 4.405 4.640 0.000 0.000 0.225 602 D C 1.125 177.435 176.300 0.015 0.000 1.158 602 D CA 1.332 55.372 54.000 0.067 0.000 0.805 602 D CB -1.543 39.326 40.800 0.115 0.000 1.098 602 D HN 0.465 nan 8.370 nan 0.000 0.426 603 A N -0.596 122.220 122.820 -0.007 0.000 1.972 603 A HA 0.093 4.413 4.320 0.000 0.000 0.219 603 A C 1.180 178.735 177.584 -0.047 0.000 1.169 603 A CA 1.292 53.310 52.037 -0.032 0.000 0.635 603 A CB 0.458 19.436 19.000 -0.036 0.000 0.810 603 A HN 0.223 nan 8.150 nan 0.000 0.446 604 V N -0.004 119.886 119.914 -0.040 0.000 2.656 604 V HA 0.637 4.757 4.120 0.000 0.000 0.307 604 V C -0.351 175.726 176.094 -0.029 0.000 1.051 604 V CA 0.017 62.283 62.300 -0.056 0.000 0.893 604 V CB 1.628 33.411 31.823 -0.066 0.000 0.999 604 V HN 0.599 nan 8.190 nan 0.000 0.426 605 S N 3.789 119.468 115.700 -0.036 0.000 2.565 605 S HA 0.758 5.228 4.470 0.000 0.000 0.269 605 S C -1.430 173.167 174.600 -0.005 0.000 1.153 605 S CA -0.755 57.447 58.200 0.002 0.000 0.835 605 S CB 1.795 65.021 63.200 0.044 0.000 1.122 605 S HN 0.818 nan 8.310 nan 0.000 0.462 606 L N 1.240 122.479 121.223 0.026 0.000 2.322 606 L HA 0.807 5.147 4.340 0.000 0.000 0.281 606 L C -1.361 175.553 176.870 0.073 0.000 1.014 606 L CA -0.503 54.354 54.840 0.028 0.000 0.815 606 L CB 1.347 43.420 42.059 0.024 0.000 1.247 606 L HN 0.811 nan 8.230 nan 0.000 0.421 607 K N 3.460 123.902 120.400 0.070 0.000 2.328 607 K HA 0.715 5.035 4.320 0.000 0.000 0.246 607 K C -1.464 175.212 176.600 0.128 0.000 0.955 607 K CA -0.547 55.825 56.287 0.142 0.000 0.817 607 K CB 2.462 35.017 32.500 0.092 0.000 1.208 607 K HN 0.286 nan 8.250 nan 0.000 0.432 608 V N 2.717 122.742 119.914 0.185 0.000 2.443 608 V HA 0.381 4.501 4.120 0.000 0.000 0.293 608 V C 0.232 176.436 176.094 0.183 0.000 1.021 608 V CA -0.830 61.556 62.300 0.143 0.000 0.848 608 V CB 1.051 32.942 31.823 0.112 0.000 0.998 608 V HN 0.959 nan 8.190 nan 0.000 0.424 609 N N 2.679 121.458 118.700 0.131 0.000 2.869 609 N HA -0.191 4.549 4.740 0.000 0.000 0.249 609 N C 0.307 175.882 175.510 0.108 0.000 1.104 609 N CA 0.218 53.338 53.050 0.117 0.000 0.760 609 N CB -0.551 38.010 38.487 0.122 0.000 1.108 609 N HN 0.981 nan 8.380 nan 0.000 0.555 610 H N 1.971 120.992 119.070 -0.082 0.000 2.964 610 H HA 0.005 4.561 4.556 0.000 0.000 0.328 610 H C 0.563 175.776 175.328 -0.192 0.000 1.030 610 H CA 1.445 57.268 56.048 -0.374 0.000 1.445 610 H CB 0.545 29.974 29.762 -0.556 0.000 1.449 610 H HN 0.200 nan 8.280 nan 0.000 0.581 611 K N 3.301 123.261 120.400 -0.733 0.000 3.088 611 K HA -0.270 4.050 4.320 0.000 0.000 0.273 611 K C 0.128 176.624 176.600 -0.172 0.000 1.111 611 K CA 1.137 57.159 56.287 -0.441 0.000 0.803 611 K CB -0.974 31.254 32.500 -0.454 0.000 1.226 611 K HN 0.931 nan 8.250 nan 0.000 0.485 612 D N -1.254 119.090 120.400 -0.092 0.000 2.911 612 D HA -0.229 4.411 4.640 0.000 0.000 0.227 612 D C 1.065 177.355 176.300 -0.017 0.000 1.164 612 D CA 1.366 55.351 54.000 -0.024 0.000 0.782 612 D CB -1.307 39.482 40.800 -0.018 0.000 1.094 612 D HN 0.588 nan 8.370 nan 0.000 0.425 613 C N -1.154 118.134 119.300 -0.021 0.000 2.456 613 C HA 0.220 4.680 4.460 0.000 0.000 0.279 613 C C 1.637 176.636 174.990 0.016 0.000 1.427 613 C CA 0.626 59.644 59.018 -0.001 0.000 1.778 613 C CB -0.730 27.014 27.740 0.008 0.000 1.842 613 C HN 0.541 nan 8.230 nan 0.000 0.531 614 R N 0.076 120.592 120.500 0.026 0.000 3.878 614 R HA -0.120 4.220 4.340 0.000 0.000 0.330 614 R C 0.474 176.797 176.300 0.038 0.000 1.186 614 R CA 0.625 56.745 56.100 0.033 0.000 0.885 614 R CB -2.293 28.022 30.300 0.025 0.000 1.377 614 R HN 0.827 nan 8.270 nan 0.000 0.523 615 G N -0.769 108.057 108.800 0.042 0.000 2.658 615 G HA2 0.780 4.740 3.960 0.000 0.000 0.292 615 G HA3 0.780 4.740 3.960 0.000 0.000 0.292 615 G C -1.195 173.737 174.900 0.052 0.000 1.320 615 G CA -0.087 45.040 45.100 0.044 0.000 0.933 615 G HN 0.256 nan 8.290 nan 0.000 0.476 616 A N 0.073 122.925 122.820 0.052 0.000 2.274 616 A HA 0.671 4.991 4.320 0.000 0.000 0.309 616 A C -0.029 177.582 177.584 0.045 0.000 1.226 616 A CA -0.497 51.572 52.037 0.054 0.000 0.853 616 A CB 0.857 19.889 19.000 0.054 0.000 1.146 616 A HN 0.625 nan 8.150 nan 0.000 0.518 617 E N 3.045 123.263 120.200 0.030 0.000 2.115 617 E HA 0.491 4.841 4.350 0.000 0.000 0.282 617 E C -1.189 175.418 176.600 0.012 0.000 0.987 617 E CA -0.291 56.113 56.400 0.006 0.000 0.797 617 E CB 0.504 30.172 29.700 -0.053 0.000 1.086 617 E HN 0.605 nan 8.360 nan 0.000 0.397 618 I N 6.896 127.490 120.570 0.039 0.000 2.354 618 I HA 0.333 4.503 4.170 0.000 0.000 0.292 618 I C -1.889 174.255 176.117 0.045 0.000 0.989 618 I CA -2.203 59.127 61.300 0.049 0.000 1.188 618 I CB 1.537 39.590 38.000 0.088 0.000 1.342 618 I HN 0.461 nan 8.210 nan 0.000 0.457 619 P HA 0.297 nan 4.420 nan 0.000 0.280 619 P C -1.169 176.130 177.300 -0.001 0.000 1.244 619 P CA -0.149 62.883 63.100 -0.113 0.000 0.784 619 P CB 0.710 32.336 31.700 -0.124 0.000 0.913 620 F N 0.337 120.303 119.950 0.027 0.000 2.561 620 F HA 0.544 5.071 4.527 0.000 0.000 0.321 620 F C -0.398 175.464 175.800 0.105 0.000 1.065 620 F CA -1.870 56.184 58.000 0.089 0.000 0.934 620 F CB 0.353 39.435 39.000 0.137 0.000 1.215 620 F HN -0.016 nan 8.300 nan 0.000 0.471 621 V N 2.985 123.156 119.914 0.428 0.000 2.540 621 V HA 0.059 4.179 4.120 0.000 0.000 0.297 621 V C -1.475 174.918 176.094 0.499 0.000 1.024 621 V CA -0.732 61.772 62.300 0.340 0.000 1.105 621 V CB 0.570 32.621 31.823 0.380 0.000 0.938 621 V HN 0.726 nan 8.190 nan 0.000 0.482 622 P HA 0.042 nan 4.420 nan 0.000 0.239 622 P C -0.009 177.553 177.300 0.438 0.000 1.184 622 P CA 0.888 64.181 63.100 0.321 0.000 0.760 622 P CB 0.325 32.089 31.700 0.107 0.000 0.884 623 D N -1.936 118.712 120.400 0.414 0.000 2.812 623 D HA 0.210 4.850 4.640 0.000 0.000 0.318 623 D C -0.651 175.849 176.300 0.333 0.000 1.234 623 D CA -0.832 53.382 54.000 0.357 0.000 0.989 623 D CB 0.947 41.888 40.800 0.236 0.000 1.442 623 D HN -0.384 nan 8.370 nan 0.000 0.537 624 I N 1.553 122.239 120.570 0.193 0.000 2.662 624 I HA 0.228 4.398 4.170 0.000 0.000 0.285 624 I C 0.758 176.735 176.117 -0.233 0.000 1.161 624 I CA -0.173 61.111 61.300 -0.027 0.000 1.415 624 I CB -0.771 37.207 38.000 -0.036 0.000 1.385 624 I HN 0.366 nan 8.210 nan 0.000 0.552 625 A N 5.691 128.122 122.820 -0.648 0.000 2.401 625 A HA 0.329 4.649 4.320 0.000 0.000 0.259 625 A C 0.610 177.845 177.584 -0.582 0.000 1.103 625 A CA -0.208 51.606 52.037 -0.370 0.000 0.789 625 A CB 0.393 19.267 19.000 -0.210 0.000 1.035 625 A HN 0.757 nan 8.150 nan 0.000 0.491 626 S N 0.758 115.886 115.700 -0.953 0.000 2.617 626 S HA 0.178 4.648 4.470 0.000 0.000 0.269 626 S C 0.715 174.994 174.600 -0.534 0.000 1.292 626 S CA -0.431 57.293 58.200 -0.794 0.000 1.010 626 S CB 0.453 63.044 63.200 -1.014 0.000 0.944 626 S HN 0.641 nan 8.310 nan 0.000 0.536 627 D N 1.596 121.816 120.400 -0.301 0.000 2.158 627 D HA -0.128 4.512 4.640 0.000 0.000 0.197 627 D C 1.398 177.645 176.300 -0.088 0.000 0.995 627 D CA 1.553 55.464 54.000 -0.148 0.000 0.846 627 D CB -0.270 40.471 40.800 -0.097 0.000 0.941 627 D HN 0.818 nan 8.370 nan 0.000 0.456 628 D N -0.420 119.909 120.400 -0.118 0.000 2.363 628 D HA -0.144 4.496 4.640 0.000 0.000 0.220 628 D C 1.612 178.023 176.300 0.186 0.000 0.994 628 D CA 0.139 54.147 54.000 0.013 0.000 0.890 628 D CB -0.582 40.225 40.800 0.013 0.000 0.906 628 D HN 0.125 nan 8.370 nan 0.000 0.530 629 F N 1.126 121.070 119.950 -0.011 0.000 2.259 629 F HA 0.215 4.742 4.527 0.000 0.000 0.298 629 F C 1.443 177.247 175.800 0.008 0.000 1.088 629 F CA -0.586 57.412 58.000 -0.003 0.000 1.358 629 F CB -0.654 38.341 39.000 -0.007 0.000 1.040 629 F HN 0.009 nan 8.300 nan 0.000 0.505 630 I N 0.565 121.259 120.570 0.207 0.000 2.474 630 I HA -0.001 4.169 4.170 0.000 0.000 0.287 630 I C 1.273 177.444 176.117 0.089 0.000 1.048 630 I CA 0.099 61.476 61.300 0.128 0.000 1.383 630 I CB 1.023 39.092 38.000 0.116 0.000 1.412 630 I HN 0.006 nan 8.210 nan 0.000 0.531 631 K N 4.578 125.016 120.400 0.063 0.000 2.161 631 K HA 0.111 4.431 4.320 0.000 0.000 0.205 631 K C -0.168 176.455 176.600 0.038 0.000 1.035 631 K CA 0.238 56.553 56.287 0.045 0.000 0.970 631 K CB 0.295 32.813 32.500 0.030 0.000 0.866 631 K HN 0.610 nan 8.250 nan 0.000 0.461 632 D N 0.778 121.199 120.400 0.034 0.000 2.228 632 D HA 0.182 4.822 4.640 0.000 0.000 0.247 632 D C -0.678 175.647 176.300 0.042 0.000 0.995 632 D CA -0.277 53.742 54.000 0.032 0.000 0.903 632 D CB 2.021 42.835 40.800 0.023 0.000 1.205 632 D HN 0.030 nan 8.370 nan 0.000 0.459 633 S N -0.079 115.645 115.700 0.039 0.000 2.579 633 S HA 0.109 4.579 4.470 0.000 0.000 0.275 633 S C 0.766 175.398 174.600 0.052 0.000 1.345 633 S CA -0.241 57.986 58.200 0.045 0.000 1.031 633 S CB 0.901 64.123 63.200 0.036 0.000 0.892 633 S HN 0.550 nan 8.310 nan 0.000 0.529 634 S N -0.187 115.551 115.700 0.065 0.000 3.698 634 S HA -0.169 4.301 4.470 0.000 0.000 0.338 634 S C -0.245 174.415 174.600 0.100 0.000 1.089 634 S CA 0.429 58.675 58.200 0.078 0.000 0.991 634 S CB -1.720 61.516 63.200 0.059 0.000 0.909 634 S HN 0.783 nan 8.310 nan 0.000 0.485 635 C N 1.169 120.538 119.300 0.115 0.000 2.994 635 C HA 0.904 5.364 4.460 0.000 0.000 0.304 635 C C -0.394 174.718 174.990 0.204 0.000 1.273 635 C CA -0.874 58.210 59.018 0.109 0.000 1.537 635 C CB 1.468 29.228 27.740 0.034 0.000 2.001 635 C HN 0.707 nan 8.230 nan 0.000 0.471 636 F N 1.025 121.013 119.950 0.064 0.000 2.588 636 F HA 0.888 5.415 4.527 0.000 0.000 0.314 636 F C -1.281 174.582 175.800 0.104 0.000 1.069 636 F CA -1.305 56.744 58.000 0.082 0.000 0.931 636 F CB 1.094 40.135 39.000 0.068 0.000 1.260 636 F HN 0.381 nan 8.300 nan 0.000 0.465 637 L N 5.349 126.743 121.223 0.285 0.000 2.377 637 L HA 0.634 4.974 4.340 0.000 0.000 0.270 637 L C -2.717 174.386 176.870 0.387 0.000 0.991 637 L CA -2.485 52.485 54.840 0.217 0.000 0.851 637 L CB 1.573 43.760 42.059 0.214 0.000 1.218 637 L HN 0.439 nan 8.230 nan 0.000 0.420 638 P HA 0.216 nan 4.420 nan 0.000 0.271 638 P C -1.765 175.796 177.300 0.434 0.000 1.216 638 P CA 0.214 63.524 63.100 0.350 0.000 0.776 638 P CB 0.512 32.404 31.700 0.322 0.000 0.881 639 Y N -0.111 120.322 120.300 0.221 0.000 2.562 639 Y HA 0.535 5.085 4.550 0.000 0.000 0.345 639 Y C -1.288 174.739 175.900 0.210 0.000 1.045 639 Y CA -1.594 56.672 58.100 0.276 0.000 1.028 639 Y CB 1.114 39.722 38.460 0.247 0.000 1.297 639 Y HN 0.423 nan 8.280 nan 0.000 0.463 640 W N 4.153 125.596 121.300 0.238 0.000 2.316 640 W HA 0.399 5.059 4.660 0.000 0.000 0.311 640 W C -1.032 175.566 176.519 0.132 0.000 1.217 640 W CA -0.349 57.023 57.345 0.044 0.000 1.199 640 W CB 1.616 31.204 29.460 0.213 0.000 1.202 640 W HN 0.902 nan 8.180 nan 0.000 0.528 641 E N 4.515 124.324 120.200 -0.652 0.000 2.256 641 E HA 0.012 4.362 4.350 0.000 0.000 0.243 641 E C 0.533 176.584 176.600 -0.914 0.000 0.925 641 E CA -0.172 55.921 56.400 -0.512 0.000 0.748 641 E CB 0.446 29.919 29.700 -0.379 0.000 1.206 641 E HN 0.602 nan 8.360 nan 0.000 0.428 642 N N 3.157 121.462 118.700 -0.658 0.000 2.223 642 N HA -0.208 4.532 4.740 0.000 0.000 0.185 642 N C 1.517 176.905 175.510 -0.203 0.000 1.016 642 N CA 1.709 54.538 53.050 -0.369 0.000 0.863 642 N CB 0.090 38.662 38.487 0.142 0.000 0.983 642 N HN 0.525 nan 8.380 nan 0.000 0.429 643 N N -0.536 118.066 118.700 -0.163 0.000 2.571 643 N HA -0.069 4.671 4.740 0.000 0.000 0.189 643 N C 0.329 175.761 175.510 -0.130 0.000 1.154 643 N CA 1.223 54.213 53.050 -0.100 0.000 0.907 643 N CB -0.186 38.263 38.487 -0.063 0.000 0.977 643 N HN 0.310 nan 8.380 nan 0.000 0.449 644 S N -3.030 112.536 115.700 -0.222 0.000 2.893 644 S HA 0.116 4.586 4.470 0.000 0.000 0.258 644 S C -0.050 174.398 174.600 -0.252 0.000 1.034 644 S CA -0.039 58.041 58.200 -0.199 0.000 1.167 644 S CB -0.558 62.531 63.200 -0.186 0.000 1.137 644 S HN 0.102 nan 8.310 nan 0.000 0.650 645 T N 1.413 115.746 114.554 -0.369 0.000 3.803 645 T HA -0.135 4.215 4.350 0.000 0.000 0.376 645 T C -0.142 174.275 174.700 -0.473 0.000 0.761 645 T CA 1.072 62.950 62.100 -0.370 0.000 1.962 645 T CB -2.277 66.575 68.868 -0.027 0.000 1.780 645 T HN 0.628 nan 8.240 nan 0.000 0.771 646 S N 0.235 115.451 115.700 -0.806 0.000 2.570 646 S HA 0.737 5.208 4.470 0.000 0.000 0.286 646 S C -0.184 174.058 174.600 -0.596 0.000 1.099 646 S CA -1.012 56.873 58.200 -0.525 0.000 0.913 646 S CB 1.895 64.878 63.200 -0.362 0.000 1.085 646 S HN 0.415 nan 8.310 nan 0.000 0.480 647 L N 2.787 123.826 121.223 -0.306 0.000 2.282 647 L HA 0.526 4.867 4.340 0.000 0.000 0.288 647 L C -0.190 176.472 176.870 -0.345 0.000 1.033 647 L CA -0.607 54.070 54.840 -0.272 0.000 0.807 647 L CB 0.887 42.843 42.059 -0.171 0.000 1.209 647 L HN 0.435 nan 8.230 nan 0.000 0.423 648 K N 2.568 122.636 120.400 -0.552 0.000 2.280 648 K HA 0.837 5.157 4.320 0.000 0.000 0.234 648 K C -0.899 175.392 176.600 -0.514 0.000 1.028 648 K CA -0.804 55.095 56.287 -0.647 0.000 0.882 648 K CB 2.079 33.920 32.500 -1.099 0.000 1.194 648 K HN 0.531 nan 8.250 nan 0.000 0.458 649 A N 1.324 124.001 122.820 -0.239 0.000 2.385 649 A HA 0.408 4.728 4.320 0.000 0.000 0.290 649 A C -1.339 176.407 177.584 0.271 0.000 1.094 649 A CA -0.675 51.418 52.037 0.093 0.000 0.729 649 A CB 0.694 19.718 19.000 0.041 0.000 1.194 649 A HN 0.469 nan 8.150 nan 0.000 0.442 650 L N 3.900 125.405 121.223 0.470 0.000 2.315 650 L HA 0.579 4.919 4.340 0.000 0.000 0.283 650 L C -0.719 176.312 176.870 0.268 0.000 1.089 650 L CA 0.266 55.318 54.840 0.353 0.000 0.833 650 L CB 0.840 43.064 42.059 0.274 0.000 1.170 650 L HN 0.399 nan 8.230 nan 0.000 0.442 651 V N 5.719 125.748 119.914 0.192 0.000 2.495 651 V HA 0.412 4.532 4.120 0.000 0.000 0.298 651 V C -0.103 176.064 176.094 0.121 0.000 1.031 651 V CA -0.856 61.547 62.300 0.173 0.000 0.871 651 V CB 1.628 33.522 31.823 0.118 0.000 0.988 651 V HN 0.727 nan 8.190 nan 0.000 0.432 652 K N 4.867 125.339 120.400 0.120 0.000 2.347 652 K HA 0.407 4.727 4.320 0.000 0.000 0.262 652 K C 0.080 176.726 176.600 0.076 0.000 1.052 652 K CA -0.555 55.782 56.287 0.083 0.000 0.946 652 K CB 0.525 33.070 32.500 0.075 0.000 1.220 652 K HN 0.595 nan 8.250 nan 0.000 0.450 653 K N 3.452 123.888 120.400 0.060 0.000 2.344 653 K HA -0.032 4.288 4.320 0.000 0.000 0.260 653 K C -1.868 174.758 176.600 0.045 0.000 0.988 653 K CA -1.260 55.057 56.287 0.050 0.000 0.909 653 K CB 0.224 32.746 32.500 0.035 0.000 0.968 653 K HN 0.330 nan 8.250 nan 0.000 0.505 654 P HA -0.210 nan 4.420 nan 0.000 0.217 654 P C 0.427 177.743 177.300 0.028 0.000 1.148 654 P CA 1.527 64.648 63.100 0.035 0.000 0.828 654 P CB -0.081 31.637 31.700 0.030 0.000 0.783 655 N N -2.116 116.599 118.700 0.025 0.000 2.461 655 N HA 0.052 4.792 4.740 0.000 0.000 0.188 655 N C 1.206 176.728 175.510 0.021 0.000 1.134 655 N CA 0.619 53.681 53.050 0.021 0.000 0.878 655 N CB -0.356 38.141 38.487 0.017 0.000 0.972 655 N HN 0.069 nan 8.380 nan 0.000 0.456 656 G N 0.149 108.964 108.800 0.027 0.000 2.195 656 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 656 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 656 G C -0.335 174.581 174.900 0.027 0.000 0.984 656 G CA -0.072 45.044 45.100 0.027 0.000 0.633 656 G HN 0.510 nan 8.290 nan 0.000 0.525 657 E N 0.352 120.567 120.200 0.025 0.000 2.343 657 E HA 0.543 4.893 4.350 0.000 0.000 0.269 657 E C 0.468 177.086 176.600 0.031 0.000 1.047 657 E CA -0.419 55.995 56.400 0.023 0.000 0.874 657 E CB 1.125 30.836 29.700 0.018 0.000 1.033 657 E HN 0.329 nan 8.360 nan 0.000 0.409 658 L N 2.397 123.636 121.223 0.028 0.000 2.334 658 L HA 0.543 4.884 4.340 0.000 0.000 0.277 658 L C -0.230 176.662 176.870 0.036 0.000 1.075 658 L CA -0.704 54.158 54.840 0.037 0.000 0.804 658 L CB 1.277 43.352 42.059 0.027 0.000 1.174 658 L HN 0.267 nan 8.230 nan 0.000 0.438 659 V N 3.715 123.659 119.914 0.050 0.000 2.932 659 V HA 0.474 4.595 4.120 0.000 0.000 0.307 659 V C -1.063 175.074 176.094 0.072 0.000 1.147 659 V CA -0.584 61.743 62.300 0.046 0.000 0.951 659 V CB 2.770 34.612 31.823 0.031 0.000 1.031 659 V HN 0.764 nan 8.190 nan 0.000 0.426 660 R N 5.820 126.364 120.500 0.072 0.000 2.343 660 R HA 0.752 5.092 4.340 0.000 0.000 0.320 660 R C -1.151 175.177 176.300 0.047 0.000 0.956 660 R CA -0.477 55.691 56.100 0.113 0.000 0.836 660 R CB 1.606 32.004 30.300 0.164 0.000 1.151 660 R HN 0.597 nan 8.270 nan 0.000 0.450 661 L N 0.961 122.193 121.223 0.015 0.000 2.303 661 L HA 0.545 4.885 4.340 0.000 0.000 0.266 661 L C 0.065 176.873 176.870 -0.103 0.000 1.011 661 L CA -1.086 53.727 54.840 -0.046 0.000 0.818 661 L CB 2.291 44.313 42.059 -0.063 0.000 1.326 661 L HN 0.484 nan 8.230 nan 0.000 0.435 662 T N 1.526 116.012 114.554 -0.112 0.000 2.771 662 T HA 0.247 4.597 4.350 0.000 0.000 0.291 662 T C 0.500 175.114 174.700 -0.144 0.000 0.954 662 T CA -0.222 61.792 62.100 -0.144 0.000 1.045 662 T CB 1.660 70.456 68.868 -0.120 0.000 0.917 662 T HN 0.371 nan 8.240 nan 0.000 0.484 663 L N 3.399 124.524 121.223 -0.164 0.000 2.349 663 L HA 0.661 5.001 4.340 0.000 0.000 0.200 663 L C 0.631 177.436 176.870 -0.108 0.000 1.064 663 L CA 0.874 55.628 54.840 -0.144 0.000 0.821 663 L CB -0.044 41.935 42.059 -0.133 0.000 1.027 663 L HN 0.716 nan 8.230 nan 0.000 0.476 664 A N -1.416 121.338 122.820 -0.109 0.000 2.520 664 A HA 0.721 5.042 4.320 0.000 0.000 0.298 664 A C -0.684 176.849 177.584 -0.084 0.000 1.051 664 A CA 0.165 52.158 52.037 -0.073 0.000 0.690 664 A CB 0.986 19.962 19.000 -0.039 0.000 1.281 664 A HN 0.232 nan 8.150 nan 0.000 0.402 665 T N -0.444 114.073 114.554 -0.061 0.000 2.841 665 T HA 0.717 5.067 4.350 0.000 0.000 0.296 665 T C -0.017 174.663 174.700 -0.033 0.000 1.166 665 T CA -0.760 61.301 62.100 -0.065 0.000 1.007 665 T CB 0.608 69.431 68.868 -0.076 0.000 1.253 665 T HN 0.544 nan 8.240 nan 0.000 0.511 666 L N 0.000 121.204 121.223 -0.031 0.000 2.949 666 L HA 0.000 4.340 4.340 0.000 0.000 0.249 666 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 666 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 666 L HN 0.000 nan 8.230 nan 0.000 0.502