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 1qrb_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 GGRFSYGSVS SAQFLRNNGG FERDGGVIGF TSYRAGESGV DATA SEQUENCE KTWQGTVGST TSRNYNLQFR DSVVIYPVWD GFDLGADTXX XXXXDRPGDY DATA SEQUENCE PITQYPLHQL PLNHLIDNLL VRGALGVGFG MDGKGMYVSN ITVEDCAGSG DATA SEQUENCE AYLLTHESVF TNIAIIDTNT KDFQANQIYI SGACRVNGLR LIGIRXXXXX DATA SEQUENCE SLTIDAPNST 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 58.114 58.100 0.023 0.000 1.940 113 Y CB 0.000 38.480 38.460 0.034 0.000 1.050 114 S N 1.726 117.430 115.700 0.007 0.000 2.372 114 S HA -0.225 4.245 4.470 0.000 0.000 0.227 114 S C 1.664 176.197 174.600 -0.112 0.000 1.044 114 S CA 1.734 59.903 58.200 -0.052 0.000 1.050 114 S CB -0.696 62.526 63.200 0.037 0.000 0.901 114 S HN 0.448 nan 8.310 nan 0.000 0.447 115 I N 2.601 123.126 120.570 -0.075 0.000 2.163 115 I HA -0.164 4.006 4.170 0.000 0.000 0.243 115 I C 2.879 178.918 176.117 -0.128 0.000 1.085 115 I CA 1.908 63.168 61.300 -0.067 0.000 1.347 115 I CB -1.535 36.443 38.000 -0.037 0.000 1.044 115 I HN 0.572 nan 8.210 nan 0.000 0.408 116 E N 1.138 121.216 120.200 -0.204 0.000 2.047 116 E HA -0.197 4.153 4.350 0.000 0.000 0.191 116 E C 2.317 178.665 176.600 -0.421 0.000 0.987 116 E CA 1.442 57.676 56.400 -0.275 0.000 0.799 116 E CB 0.050 29.590 29.700 -0.266 0.000 0.752 116 E HN 0.397 nan 8.360 nan 0.000 0.449 117 A N 1.467 123.924 122.820 -0.605 0.000 1.908 117 A HA -0.226 4.094 4.320 0.000 0.000 0.218 117 A C 1.843 179.285 177.584 -0.237 0.000 1.181 117 A CA 1.958 53.677 52.037 -0.531 0.000 0.627 117 A CB -0.649 18.114 19.000 -0.396 0.000 0.818 117 A HN 0.309 nan 8.150 nan 0.000 0.445 118 D N -0.390 119.938 120.400 -0.119 0.000 2.221 118 D HA -0.105 4.535 4.640 0.000 0.000 0.204 118 D C 1.768 178.128 176.300 0.100 0.000 0.982 118 D CA 1.287 55.318 54.000 0.052 0.000 0.857 118 D CB -0.130 40.720 40.800 0.084 0.000 0.934 118 D HN 0.569 nan 8.370 nan 0.000 0.475 119 K N -0.031 120.338 120.400 -0.051 0.000 2.352 119 K HA 0.042 4.363 4.320 0.000 0.000 0.194 119 K C 1.736 178.270 176.600 -0.109 0.000 1.038 119 K CA 0.291 56.550 56.287 -0.046 0.000 1.023 119 K CB 0.434 32.889 32.500 -0.074 0.000 0.840 119 K HN 0.142 nan 8.250 nan 0.000 0.519 120 K N -0.347 119.876 120.400 -0.296 0.000 2.355 120 K HA 0.159 4.479 4.320 0.000 0.000 0.198 120 K C -0.273 176.085 176.600 -0.403 0.000 1.039 120 K CA -0.127 55.918 56.287 -0.403 0.000 1.075 120 K CB 0.372 32.525 32.500 -0.579 0.000 0.870 120 K HN -0.194 nan 8.250 nan 0.000 0.540 121 F N 2.073 122.019 119.950 -0.007 0.000 2.492 121 F HA 0.393 4.921 4.527 0.000 0.000 0.327 121 F C 0.180 175.991 175.800 0.018 0.000 1.079 121 F CA -1.760 56.221 58.000 -0.032 0.000 0.967 121 F CB 1.541 40.473 39.000 -0.112 0.000 1.169 121 F HN -0.233 nan 8.300 nan 0.000 0.472 122 K N 1.779 122.333 120.400 0.257 0.000 2.368 122 K HA 0.184 4.504 4.320 0.000 0.000 0.282 122 K C -1.536 175.159 176.600 0.158 0.000 1.035 122 K CA 0.174 56.589 56.287 0.212 0.000 0.973 122 K CB -0.117 32.467 32.500 0.140 0.000 0.957 122 K HN 0.487 nan 8.250 nan 0.000 0.474 123 Y N 2.473 122.816 120.300 0.072 0.000 2.335 123 Y HA 0.302 4.852 4.550 0.000 0.000 0.331 123 Y C 0.514 176.442 175.900 0.047 0.000 1.094 123 Y CA 0.210 58.346 58.100 0.060 0.000 1.253 123 Y CB 1.475 39.964 38.460 0.049 0.000 1.203 123 Y HN 0.601 nan 8.280 nan 0.000 0.508 124 S N 2.944 118.723 115.700 0.132 0.000 2.548 124 S HA 0.586 5.056 4.470 0.000 0.000 0.278 124 S C -1.371 173.286 174.600 0.096 0.000 1.150 124 S CA -0.855 57.407 58.200 0.103 0.000 0.907 124 S CB 0.415 63.656 63.200 0.068 0.000 1.108 124 S HN 0.605 nan 8.310 nan 0.000 0.459 125 V N 2.139 122.123 119.914 0.116 0.000 2.881 125 V HA 0.875 4.995 4.120 0.000 0.000 0.316 125 V C -0.785 175.414 176.094 0.174 0.000 1.070 125 V CA -0.905 61.499 62.300 0.172 0.000 0.976 125 V CB 1.537 33.466 31.823 0.177 0.000 1.038 125 V HN 0.991 nan 8.190 nan 0.000 0.446 126 K N 2.507 123.051 120.400 0.241 0.000 2.378 126 K HA 0.557 4.878 4.320 0.000 0.000 0.252 126 K C 0.118 176.886 176.600 0.280 0.000 0.931 126 K CA -0.854 55.544 56.287 0.186 0.000 0.794 126 K CB 2.395 34.956 32.500 0.101 0.000 1.181 126 K HN 0.484 nan 8.250 nan 0.000 0.425 127 L N 2.653 124.014 121.223 0.230 0.000 2.129 127 L HA -0.231 4.109 4.340 0.000 0.000 0.212 127 L C 2.083 179.090 176.870 0.229 0.000 1.087 127 L CA 2.439 57.440 54.840 0.267 0.000 0.757 127 L CB -0.680 41.492 42.059 0.189 0.000 0.896 127 L HN 0.943 nan 8.230 nan 0.000 0.434 128 S N -2.132 113.646 115.700 0.132 0.000 2.469 128 S HA -0.145 4.325 4.470 0.000 0.000 0.238 128 S C 1.434 176.019 174.600 -0.026 0.000 0.998 128 S CA 1.147 59.386 58.200 0.065 0.000 0.957 128 S CB -0.560 62.662 63.200 0.037 0.000 0.764 128 S HN 0.524 nan 8.310 nan 0.000 0.514 129 D N -0.021 120.294 120.400 -0.142 0.000 2.339 129 D HA 0.222 4.862 4.640 0.000 0.000 0.217 129 D C -0.566 175.257 176.300 -0.794 0.000 1.050 129 D CA 0.348 54.056 54.000 -0.486 0.000 0.856 129 D CB 0.153 40.528 40.800 -0.708 0.000 0.922 129 D HN 0.496 nan 8.370 nan 0.000 0.518 130 Y N -0.473 119.862 120.300 0.059 0.000 2.536 130 Y HA 0.296 4.846 4.550 0.000 0.000 0.347 130 Y C -1.498 174.462 175.900 0.100 0.000 1.000 130 Y CA -2.001 56.137 58.100 0.064 0.000 1.051 130 Y CB 1.461 39.950 38.460 0.048 0.000 1.259 130 Y HN -0.295 nan 8.280 nan 0.000 0.468 131 P HA -0.009 nan 4.420 nan 0.000 0.219 131 P C 0.171 177.647 177.300 0.294 0.000 1.154 131 P CA 1.026 64.252 63.100 0.210 0.000 0.826 131 P CB 0.603 32.393 31.700 0.150 0.000 0.795 132 T N -3.631 111.092 114.554 0.282 0.000 2.916 132 T HA 0.363 4.713 4.350 0.000 0.000 0.292 132 T C 0.689 175.452 174.700 0.104 0.000 1.064 132 T CA -0.802 61.483 62.100 0.308 0.000 1.011 132 T CB 1.418 70.417 68.868 0.218 0.000 1.152 132 T HN -0.200 nan 8.240 nan 0.000 0.510 133 L N 0.893 122.044 121.223 -0.119 0.000 2.093 133 L HA 0.079 4.419 4.340 0.000 0.000 0.208 133 L C 2.666 179.363 176.870 -0.288 0.000 1.085 133 L CA 1.963 56.586 54.840 -0.362 0.000 0.755 133 L CB -1.228 40.461 42.059 -0.618 0.000 0.904 133 L HN 0.924 nan 8.230 nan 0.000 0.435 134 Q N -0.287 119.381 119.800 -0.220 0.000 2.124 134 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 134 Q C 1.827 177.684 176.000 -0.238 0.000 0.977 134 Q CA 2.079 57.724 55.803 -0.264 0.000 0.850 134 Q CB -0.327 28.315 28.738 -0.160 0.000 0.901 134 Q HN 0.557 nan 8.270 nan 0.000 0.429 135 D N -0.456 119.853 120.400 -0.153 0.000 2.117 135 D HA -0.126 4.515 4.640 0.000 0.000 0.197 135 D C 1.592 177.606 176.300 -0.477 0.000 0.987 135 D CA 1.453 55.354 54.000 -0.166 0.000 0.829 135 D CB -0.214 40.610 40.800 0.040 0.000 0.961 135 D HN 0.416 nan 8.370 nan 0.000 0.460 136 A N 1.255 123.729 122.820 -0.577 0.000 1.898 136 A HA -0.028 4.292 4.320 0.000 0.000 0.216 136 A C 2.347 179.657 177.584 -0.458 0.000 1.181 136 A CA 2.057 53.595 52.037 -0.832 0.000 0.620 136 A CB -0.625 18.155 19.000 -0.367 0.000 0.819 136 A HN 0.231 nan 8.150 nan 0.000 0.442 137 A N -0.505 122.100 122.820 -0.358 0.000 1.902 137 A HA -0.086 4.234 4.320 0.000 0.000 0.217 137 A C 2.423 179.863 177.584 -0.239 0.000 1.181 137 A CA 2.109 53.954 52.037 -0.321 0.000 0.623 137 A CB -0.836 17.713 19.000 -0.753 0.000 0.818 137 A HN 0.449 nan 8.150 nan 0.000 0.443 138 S N -0.409 115.135 115.700 -0.260 0.000 2.402 138 S HA 0.047 4.517 4.470 0.000 0.000 0.229 138 S C 2.121 176.645 174.600 -0.127 0.000 1.021 138 S CA 1.021 59.120 58.200 -0.169 0.000 0.974 138 S CB -0.272 62.842 63.200 -0.145 0.000 0.800 138 S HN 0.781 nan 8.310 nan 0.000 0.484 139 A N 1.165 123.871 122.820 -0.189 0.000 2.072 139 A HA 0.570 4.890 4.320 0.000 0.000 0.216 139 A C 1.177 178.735 177.584 -0.043 0.000 1.156 139 A CA 0.467 52.438 52.037 -0.110 0.000 0.701 139 A CB -0.505 18.394 19.000 -0.169 0.000 0.816 139 A HN 0.468 nan 8.150 nan 0.000 0.458 140 A N -0.661 122.121 122.820 -0.064 0.000 2.498 140 A HA 0.430 4.750 4.320 0.000 0.000 0.239 140 A C 0.941 178.544 177.584 0.033 0.000 1.068 140 A CA 0.468 52.511 52.037 0.010 0.000 0.766 140 A CB 0.473 19.487 19.000 0.023 0.000 1.003 140 A HN 0.496 nan 8.150 nan 0.000 0.497 141 V N 0.794 120.743 119.914 0.059 0.000 3.159 141 V HA 0.095 4.215 4.120 0.000 0.000 0.234 141 V C 1.279 177.380 176.094 0.013 0.000 1.313 141 V CA 1.385 63.699 62.300 0.023 0.000 1.271 141 V CB 0.285 32.114 31.823 0.010 0.000 1.053 141 V HN 1.005 nan 8.190 nan 0.000 0.476 142 D N -0.332 120.102 120.400 0.057 0.000 3.093 142 D HA 0.231 4.871 4.640 0.000 0.000 0.206 142 D C 0.914 177.245 176.300 0.051 0.000 1.512 142 D CA 1.131 55.159 54.000 0.047 0.000 1.420 142 D CB 0.671 41.517 40.800 0.078 0.000 1.166 142 D HN 0.299 nan 8.370 nan 0.000 0.285 143 G N 0.489 109.336 108.800 0.079 0.000 2.434 143 G HA2 0.561 4.522 3.960 0.000 0.000 0.330 143 G HA3 0.561 4.522 3.960 0.000 0.000 0.330 143 G C -1.498 173.441 174.900 0.064 0.000 1.155 143 G CA -0.285 44.851 45.100 0.060 0.000 0.917 143 G HN 0.232 nan 8.290 nan 0.000 0.493 144 L N 1.322 122.577 121.223 0.054 0.000 2.482 144 L HA 0.614 4.954 4.340 0.000 0.000 0.269 144 L C -1.418 175.495 176.870 0.070 0.000 0.967 144 L CA -0.940 53.940 54.840 0.065 0.000 0.851 144 L CB 1.812 43.911 42.059 0.066 0.000 1.242 144 L HN 0.445 nan 8.230 nan 0.000 0.404 145 L N 6.229 127.499 121.223 0.078 0.000 2.272 145 L HA 0.602 4.942 4.340 0.000 0.000 0.289 145 L C -0.872 176.044 176.870 0.077 0.000 1.032 145 L CA -0.187 54.693 54.840 0.067 0.000 0.810 145 L CB 1.117 43.208 42.059 0.054 0.000 1.205 145 L HN 0.465 nan 8.230 nan 0.000 0.422 146 I N 5.800 126.405 120.570 0.057 0.000 2.269 146 I HA 0.207 4.377 4.170 0.000 0.000 0.293 146 I C 0.320 176.446 176.117 0.014 0.000 1.106 146 I CA -0.109 61.214 61.300 0.039 0.000 1.248 146 I CB 0.293 38.257 38.000 -0.059 0.000 1.444 146 I HN 0.675 nan 8.210 nan 0.000 0.497 147 D N 5.708 126.136 120.400 0.046 0.000 2.395 147 D HA 0.064 4.705 4.640 0.000 0.000 0.213 147 D C 0.428 176.751 176.300 0.038 0.000 1.110 147 D CA -0.241 53.778 54.000 0.031 0.000 0.835 147 D CB 0.531 41.352 40.800 0.034 0.000 0.965 147 D HN 0.577 nan 8.370 nan 0.000 0.505 148 R N -0.654 119.886 120.500 0.066 0.000 2.668 148 R HA 0.431 4.771 4.340 0.000 0.000 0.272 148 R C -1.416 174.958 176.300 0.123 0.000 1.019 148 R CA -0.791 55.359 56.100 0.083 0.000 0.894 148 R CB 0.798 31.162 30.300 0.107 0.000 1.228 148 R HN -0.374 nan 8.270 nan 0.000 0.460 149 D N 1.525 121.988 120.400 0.105 0.000 2.472 149 D HA -0.011 4.629 4.640 0.000 0.000 0.237 149 D C -1.083 175.381 176.300 0.274 0.000 1.141 149 D CA 0.785 54.873 54.000 0.146 0.000 0.875 149 D CB 0.474 41.328 40.800 0.091 0.000 1.192 149 D HN 0.462 nan 8.370 nan 0.000 0.450 150 Y N 1.766 122.209 120.300 0.239 0.000 2.346 150 Y HA 0.206 4.756 4.550 0.000 0.000 0.332 150 Y C -0.521 175.584 175.900 0.341 0.000 0.985 150 Y CA -0.845 57.447 58.100 0.319 0.000 1.112 150 Y CB 0.933 39.683 38.460 0.484 0.000 1.170 150 Y HN 0.209 nan 8.280 nan 0.000 0.447 151 N N 7.369 125.937 118.700 -0.220 0.000 2.414 151 N HA 0.203 4.943 4.740 0.000 0.000 0.256 151 N C -1.183 174.148 175.510 -0.298 0.000 1.029 151 N CA -0.063 52.873 53.050 -0.189 0.000 0.948 151 N CB 0.948 39.328 38.487 -0.177 0.000 1.102 151 N HN 0.525 nan 8.380 nan 0.000 0.496 152 F N 1.113 121.006 119.950 -0.094 0.000 2.523 152 F HA 0.582 5.109 4.527 0.000 0.000 0.329 152 F C -0.308 175.478 175.800 -0.024 0.000 1.061 152 F CA -1.471 56.485 58.000 -0.075 0.000 0.967 152 F CB 0.398 39.402 39.000 0.008 0.000 1.218 152 F HN 0.315 nan 8.300 nan 0.000 0.480 153 Y N 0.191 120.585 120.300 0.158 0.000 2.376 153 Y HA 0.772 5.322 4.550 0.000 0.000 0.325 153 Y C 0.387 176.417 175.900 0.217 0.000 1.199 153 Y CA -2.094 56.039 58.100 0.055 0.000 1.206 153 Y CB 0.454 38.934 38.460 0.034 0.000 1.229 153 Y HN 1.015 nan 8.280 nan 0.000 0.480 154 G N 0.733 109.705 108.800 0.286 0.000 2.272 154 G HA2 0.372 4.332 3.960 0.000 0.000 0.247 154 G HA3 0.372 4.332 3.960 0.000 0.000 0.247 154 G C 0.898 175.937 174.900 0.231 0.000 1.272 154 G CA 0.084 45.329 45.100 0.241 0.000 0.921 154 G HN 1.918 nan 8.290 nan 0.000 0.495 155 G N 1.381 110.245 108.800 0.107 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 0.392 175.277 174.900 -0.025 0.000 0.982 155 G CA 0.373 45.513 45.100 0.066 0.000 0.641 155 G HN 0.971 nan 8.290 nan 0.000 0.527 156 E N 1.441 121.471 120.200 -0.283 0.000 2.415 156 E HA 0.390 4.740 4.350 0.000 0.000 0.260 156 E C -0.139 176.327 176.600 -0.224 0.000 1.016 156 E CA 0.564 56.643 56.400 -0.535 0.000 0.924 156 E CB 0.205 29.397 29.700 -0.847 0.000 0.961 156 E HN 0.193 nan 8.360 nan 0.000 0.459 157 T N 3.800 118.283 114.554 -0.119 0.000 2.797 157 T HA 0.399 4.750 4.350 0.000 0.000 0.279 157 T C -0.754 173.884 174.700 -0.104 0.000 0.991 157 T CA -0.699 61.358 62.100 -0.071 0.000 0.979 157 T CB 1.423 70.273 68.868 -0.030 0.000 0.943 157 T HN 0.224 nan 8.240 nan 0.000 0.444 158 V N 3.016 122.855 119.914 -0.126 0.000 2.495 158 V HA 0.428 4.548 4.120 0.000 0.000 0.298 158 V C -0.362 175.496 176.094 -0.393 0.000 1.031 158 V CA -0.894 61.191 62.300 -0.357 0.000 0.871 158 V CB 1.880 33.337 31.823 -0.610 0.000 0.988 158 V HN 0.831 nan 8.190 nan 0.000 0.432 159 D N 3.135 123.283 120.400 -0.420 0.000 2.329 159 D HA 0.342 4.982 4.640 0.000 0.000 0.232 159 D C 0.027 176.085 176.300 -0.404 0.000 1.088 159 D CA -0.361 53.479 54.000 -0.267 0.000 0.835 159 D CB 1.286 41.995 40.800 -0.151 0.000 1.078 159 D HN 0.394 nan 8.370 nan 0.000 0.495 160 F N 1.489 121.363 119.950 -0.126 0.000 2.732 160 F HA 0.213 4.740 4.527 0.000 0.000 0.303 160 F C 2.123 177.873 175.800 -0.084 0.000 1.110 160 F CA 0.148 58.067 58.000 -0.134 0.000 1.355 160 F CB 0.238 39.141 39.000 -0.162 0.000 1.081 160 F HN 0.648 nan 8.300 nan 0.000 0.565 161 G N 0.550 109.376 108.800 0.043 0.000 2.258 161 G HA2 -0.167 3.793 3.960 0.000 0.000 0.274 161 G HA3 -0.167 3.793 3.960 0.000 0.000 0.274 161 G C 1.313 176.238 174.900 0.043 0.000 1.021 161 G CA 0.335 45.450 45.100 0.025 0.000 0.798 161 G HN 1.120 nan 8.290 nan 0.000 0.507 162 G N -1.534 107.306 108.800 0.068 0.000 2.155 162 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 162 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 162 G C 0.404 175.329 174.900 0.042 0.000 0.983 162 G CA 1.151 46.283 45.100 0.053 0.000 0.676 162 G HN 0.999 nan 8.290 nan 0.000 0.528 163 K N -0.036 120.395 120.400 0.052 0.000 2.270 163 K HA 0.462 4.782 4.320 0.000 0.000 0.276 163 K C 0.450 177.054 176.600 0.007 0.000 1.023 163 K CA -0.547 55.758 56.287 0.030 0.000 0.955 163 K CB 1.859 34.383 32.500 0.041 0.000 0.975 163 K HN 0.008 nan 8.250 nan 0.000 0.471 164 V N 5.735 125.647 119.914 -0.004 0.000 2.338 164 V HA 0.151 4.272 4.120 0.000 0.000 0.255 164 V C 0.005 176.083 176.094 -0.026 0.000 1.082 164 V CA -0.244 62.047 62.300 -0.014 0.000 0.951 164 V CB -0.615 31.204 31.823 -0.007 0.000 1.102 164 V HN 0.528 nan 8.190 nan 0.000 0.489 165 L N 3.703 124.892 121.223 -0.057 0.000 2.322 165 L HA 0.646 4.986 4.340 0.000 0.000 0.269 165 L C 0.286 177.120 176.870 -0.060 0.000 1.012 165 L CA -0.464 54.340 54.840 -0.060 0.000 0.815 165 L CB 2.153 44.153 42.059 -0.099 0.000 1.295 165 L HN 0.364 nan 8.230 nan 0.000 0.438 166 T N 2.759 117.294 114.554 -0.032 0.000 2.874 166 T HA 0.522 4.872 4.350 0.000 0.000 0.321 166 T C -0.122 174.572 174.700 -0.009 0.000 1.075 166 T CA -0.210 61.877 62.100 -0.022 0.000 0.966 166 T CB 0.167 69.029 68.868 -0.009 0.000 1.001 166 T HN 0.244 nan 8.240 nan 0.000 0.476 167 I N 3.013 123.577 120.570 -0.010 0.000 2.297 167 I HA 0.302 4.472 4.170 0.000 0.000 0.291 167 I C 0.572 176.722 176.117 0.055 0.000 1.033 167 I CA -0.526 60.791 61.300 0.028 0.000 1.253 167 I CB 0.961 38.980 38.000 0.032 0.000 1.396 167 I HN 0.514 nan 8.210 nan 0.000 0.476 168 E N 6.230 126.460 120.200 0.050 0.000 2.109 168 E HA 0.366 4.716 4.350 0.000 0.000 0.278 168 E C -1.362 175.262 176.600 0.040 0.000 0.954 168 E CA -0.642 55.783 56.400 0.042 0.000 0.779 168 E CB 1.058 30.775 29.700 0.029 0.000 1.093 168 E HN 0.632 nan 8.360 nan 0.000 0.401 169 C N 4.834 124.155 119.300 0.034 0.000 2.295 169 C HA 0.381 4.841 4.460 0.000 0.000 0.331 169 C C 0.657 175.638 174.990 -0.016 0.000 1.280 169 C CA -0.639 58.372 59.018 -0.011 0.000 1.746 169 C CB 0.211 27.932 27.740 -0.031 0.000 2.328 169 C HN 0.794 nan 8.230 nan 0.000 0.521 170 K N 1.373 121.752 120.400 -0.036 0.000 2.592 170 K HA 0.513 4.834 4.320 0.000 0.000 0.203 170 K C 0.009 176.574 176.600 -0.059 0.000 1.070 170 K CA 0.088 56.355 56.287 -0.033 0.000 1.062 170 K CB 0.801 33.291 32.500 -0.016 0.000 0.814 170 K HN 0.796 nan 8.250 nan 0.000 0.502 171 A N 0.775 123.539 122.820 -0.093 0.000 2.557 171 A HA 0.558 4.878 4.320 0.000 0.000 0.292 171 A C -1.481 176.018 177.584 -0.142 0.000 1.139 171 A CA -0.894 51.082 52.037 -0.102 0.000 0.665 171 A CB 1.123 20.092 19.000 -0.052 0.000 1.285 171 A HN 0.075 nan 8.150 nan 0.000 0.433 172 K N -0.316 120.038 120.400 -0.076 0.000 2.095 172 K HA 0.651 4.971 4.320 0.000 0.000 0.252 172 K C -1.667 175.007 176.600 0.123 0.000 0.977 172 K CA -0.255 56.060 56.287 0.046 0.000 0.900 172 K CB 0.926 33.513 32.500 0.144 0.000 1.060 172 K HN 0.371 nan 8.250 nan 0.000 0.449 173 F N 2.093 122.256 119.950 0.355 0.000 2.361 173 F HA 0.399 4.926 4.527 0.000 0.000 0.364 173 F C -0.009 176.072 175.800 0.468 0.000 1.117 173 F CA -0.990 57.273 58.000 0.438 0.000 1.071 173 F CB 0.566 39.755 39.000 0.315 0.000 1.188 173 F HN 0.199 nan 8.300 nan 0.000 0.464 174 I N 3.077 123.968 120.570 0.535 0.000 2.362 174 I HA 0.796 4.966 4.170 0.000 0.000 0.289 174 I C 0.268 176.189 176.117 -0.326 0.000 0.994 174 I CA -0.412 60.994 61.300 0.178 0.000 1.158 174 I CB 1.548 39.607 38.000 0.098 0.000 1.315 174 I HN 0.664 nan 8.210 nan 0.000 0.451 175 G N 4.075 112.569 108.800 -0.511 0.000 2.361 175 G HA2 0.209 4.169 3.960 0.000 0.000 0.299 175 G HA3 0.209 4.169 3.960 0.000 0.000 0.299 175 G C -2.130 172.483 174.900 -0.479 0.000 1.544 175 G CA -0.815 43.706 45.100 -0.965 0.000 0.860 175 G HN 0.373 nan 8.290 nan 0.000 0.610 176 D N -0.012 120.214 120.400 -0.290 0.000 2.210 176 D HA 0.700 5.340 4.640 0.000 0.000 0.249 176 D C 0.923 177.223 176.300 0.000 0.000 1.062 176 D CA 1.521 55.473 54.000 -0.080 0.000 0.891 176 D CB 1.542 42.311 40.800 -0.052 0.000 1.186 176 D HN 1.492 nan 8.370 nan 0.000 0.432 177 G N 1.910 110.762 108.800 0.087 0.000 2.526 177 G HA2 -0.164 3.796 3.960 0.000 0.000 0.250 177 G HA3 -0.164 3.796 3.960 0.000 0.000 0.250 177 G C -0.911 174.116 174.900 0.211 0.000 1.289 177 G CA -0.967 44.212 45.100 0.132 0.000 0.947 177 G HN 0.476 nan 8.290 nan 0.000 0.517 178 N N -0.504 118.267 118.700 0.118 0.000 2.430 178 N HA 0.627 5.367 4.740 0.000 0.000 0.292 178 N C -0.540 174.843 175.510 -0.212 0.000 1.051 178 N CA -0.498 52.512 53.050 -0.067 0.000 0.917 178 N CB 1.819 40.240 38.487 -0.111 0.000 1.164 178 N HN 0.729 nan 8.380 nan 0.000 0.484 179 L N 3.093 123.945 121.223 -0.619 0.000 2.276 179 L HA 0.578 4.918 4.340 0.000 0.000 0.286 179 L C -1.182 175.355 176.870 -0.556 0.000 1.024 179 L CA -0.353 53.977 54.840 -0.850 0.000 0.826 179 L CB 0.255 41.387 42.059 -1.545 0.000 1.211 179 L HN 0.503 nan 8.230 nan 0.000 0.422 180 I N 5.726 126.124 120.570 -0.287 0.000 2.321 180 I HA 0.295 4.465 4.170 0.000 0.000 0.291 180 I C -0.776 175.429 176.117 0.147 0.000 0.998 180 I CA -0.320 60.900 61.300 -0.132 0.000 1.227 180 I CB 0.734 38.682 38.000 -0.086 0.000 1.368 180 I HN 0.363 nan 8.210 nan 0.000 0.466 181 F N 4.418 124.311 119.950 -0.095 0.000 2.415 181 F HA 0.496 5.023 4.527 0.000 0.000 0.348 181 F C 0.728 176.578 175.800 0.082 0.000 1.119 181 F CA -1.112 56.939 58.000 0.086 0.000 1.069 181 F CB 1.664 40.716 39.000 0.085 0.000 1.124 181 F HN 0.405 nan 8.300 nan 0.000 0.472 182 T N -0.797 113.930 114.554 0.290 0.000 2.916 182 T HA 0.478 4.828 4.350 0.000 0.000 0.292 182 T C -0.331 174.494 174.700 0.209 0.000 1.064 182 T CA -1.122 61.085 62.100 0.178 0.000 1.011 182 T CB 1.957 70.876 68.868 0.084 0.000 1.152 182 T HN 0.528 nan 8.240 nan 0.000 0.510 183 K N 0.309 120.795 120.400 0.143 0.000 3.077 183 K HA -0.134 4.186 4.320 0.000 0.000 0.264 183 K C -0.485 176.206 176.600 0.151 0.000 1.008 183 K CA 0.150 56.513 56.287 0.126 0.000 0.740 183 K CB -1.811 30.742 32.500 0.088 0.000 1.273 183 K HN 0.555 nan 8.250 nan 0.000 0.477 184 L N 0.678 121.971 121.223 0.116 0.000 2.326 184 L HA 0.288 4.628 4.340 0.000 0.000 0.278 184 L C 1.344 178.239 176.870 0.041 0.000 1.092 184 L CA -0.213 54.636 54.840 0.015 0.000 0.810 184 L CB 1.078 43.082 42.059 -0.093 0.000 1.153 184 L HN 0.303 nan 8.230 nan 0.000 0.439 185 G N 2.127 110.941 108.800 0.024 0.000 2.569 185 G HA2 0.083 4.044 3.960 0.000 0.000 0.249 185 G HA3 0.083 4.044 3.960 0.000 0.000 0.249 185 G C -0.380 174.545 174.900 0.042 0.000 1.216 185 G CA -0.525 44.596 45.100 0.035 0.000 0.845 185 G HN 0.622 nan 8.290 nan 0.000 0.568 186 K N 0.175 120.607 120.400 0.053 0.000 2.447 186 K HA 0.343 4.663 4.320 0.000 0.000 0.281 186 K C 1.235 177.862 176.600 0.044 0.000 1.031 186 K CA 1.047 57.372 56.287 0.064 0.000 1.019 186 K CB -0.023 32.508 32.500 0.053 0.000 0.918 186 K HN 1.070 nan 8.250 nan 0.000 0.476 187 G N 2.201 111.035 108.800 0.057 0.000 2.201 187 G HA2 -0.215 3.745 3.960 0.000 0.000 0.212 187 G HA3 -0.215 3.745 3.960 0.000 0.000 0.212 187 G C -0.118 174.801 174.900 0.032 0.000 0.994 187 G CA 0.000 45.124 45.100 0.040 0.000 0.644 187 G HN 0.614 nan 8.290 nan 0.000 0.508 188 S N 0.298 116.016 115.700 0.030 0.000 2.572 188 S HA 0.580 5.050 4.470 0.000 0.000 0.279 188 S C 0.436 175.057 174.600 0.034 0.000 1.341 188 S CA 0.145 58.345 58.200 -0.001 0.000 1.043 188 S CB 1.429 64.599 63.200 -0.050 0.000 0.887 188 S HN 0.577 nan 8.310 nan 0.000 0.516 189 R N 1.665 122.170 120.500 0.008 0.000 2.621 189 R HA 0.572 4.912 4.340 0.000 0.000 0.284 189 R C -1.565 174.757 176.300 0.037 0.000 0.998 189 R CA -0.471 55.648 56.100 0.031 0.000 0.895 189 R CB 0.934 31.200 30.300 -0.057 0.000 1.195 189 R HN 0.589 nan 8.270 nan 0.000 0.450 190 I N 3.005 123.643 120.570 0.114 0.000 2.418 190 I HA 0.508 4.678 4.170 0.000 0.000 0.287 190 I C -0.493 175.714 176.117 0.150 0.000 1.008 190 I CA -0.654 60.728 61.300 0.137 0.000 1.104 190 I CB 2.068 40.192 38.000 0.206 0.000 1.264 190 I HN 0.612 nan 8.210 nan 0.000 0.438 191 A N 3.943 126.828 122.820 0.109 0.000 2.371 191 A HA 0.746 5.066 4.320 0.000 0.000 0.311 191 A C 0.653 178.295 177.584 0.097 0.000 1.068 191 A CA 0.039 52.139 52.037 0.105 0.000 0.744 191 A CB 1.389 20.418 19.000 0.047 0.000 1.239 191 A HN 1.149 nan 8.150 nan 0.000 0.435 192 G N 0.590 109.450 108.800 0.101 0.000 2.162 192 G HA2 -0.063 3.897 3.960 0.000 0.000 0.260 192 G HA3 -0.063 3.897 3.960 0.000 0.000 0.260 192 G C 0.626 175.603 174.900 0.128 0.000 0.976 192 G CA 0.334 45.492 45.100 0.097 0.000 0.655 192 G HN 2.100 nan 8.290 nan 0.000 0.533 193 V N 0.006 120.012 119.914 0.153 0.000 2.694 193 V HA 0.489 4.609 4.120 0.000 0.000 0.306 193 V C 0.143 176.412 176.094 0.291 0.000 1.054 193 V CA 0.649 63.072 62.300 0.205 0.000 1.161 193 V CB 0.874 32.889 31.823 0.320 0.000 0.916 193 V HN 0.686 nan 8.190 nan 0.000 0.490 194 F N 8.098 128.112 119.950 0.106 0.000 2.553 194 F HA 0.603 5.130 4.527 0.000 0.000 0.335 194 F C -0.359 175.552 175.800 0.185 0.000 1.148 194 F CA -1.057 57.031 58.000 0.145 0.000 0.963 194 F CB 1.487 40.526 39.000 0.065 0.000 1.217 194 F HN 0.391 nan 8.300 nan 0.000 0.441 195 M N 4.744 124.369 119.600 0.042 0.000 2.264 195 M HA 0.397 4.878 4.480 0.000 0.000 0.352 195 M C -0.730 175.588 176.300 0.031 0.000 1.173 195 M CA -0.257 55.108 55.300 0.108 0.000 1.075 195 M CB 1.329 33.871 32.600 -0.097 0.000 1.621 195 M HN 0.687 nan 8.290 nan 0.000 0.457 196 E N 1.324 121.653 120.200 0.216 0.000 2.304 196 E HA 0.393 4.744 4.350 0.000 0.000 0.277 196 E C -0.964 175.711 176.600 0.125 0.000 0.898 196 E CA -0.339 56.172 56.400 0.184 0.000 0.764 196 E CB 1.700 31.608 29.700 0.346 0.000 1.216 196 E HN 0.777 nan 8.360 nan 0.000 0.419 197 S N 1.842 117.580 115.700 0.064 0.000 2.600 197 S HA 0.100 4.570 4.470 0.000 0.000 0.265 197 S C 1.126 175.718 174.600 -0.012 0.000 1.325 197 S CA 0.294 58.500 58.200 0.010 0.000 1.002 197 S CB 1.277 64.482 63.200 0.008 0.000 0.921 197 S HN 0.674 nan 8.310 nan 0.000 0.554 198 T N -2.109 112.410 114.554 -0.057 0.000 3.044 198 T HA 0.135 4.485 4.350 0.000 0.000 0.255 198 T C 0.707 175.382 174.700 -0.041 0.000 1.073 198 T CA 0.324 62.391 62.100 -0.056 0.000 1.125 198 T CB -0.591 68.224 68.868 -0.088 0.000 0.908 198 T HN 0.595 nan 8.240 nan 0.000 0.480 199 T N 2.921 117.452 114.554 -0.037 0.000 2.889 199 T HA 0.430 4.780 4.350 0.000 0.000 0.291 199 T C -0.363 174.311 174.700 -0.043 0.000 0.995 199 T CA -0.216 61.863 62.100 -0.035 0.000 1.092 199 T CB 1.270 70.125 68.868 -0.020 0.000 0.954 199 T HN 0.154 nan 8.240 nan 0.000 0.506 200 T N 6.503 121.012 114.554 -0.074 0.000 2.853 200 T HA 0.397 4.748 4.350 0.000 0.000 0.317 200 T C -2.058 172.541 174.700 -0.168 0.000 1.059 200 T CA -1.073 60.959 62.100 -0.113 0.000 0.954 200 T CB 0.857 69.639 68.868 -0.144 0.000 0.994 200 T HN 0.425 nan 8.240 nan 0.000 0.479 201 P HA 0.341 nan 4.420 nan 0.000 0.284 201 P C -0.856 176.323 177.300 -0.202 0.000 1.292 201 P CA -0.925 62.115 63.100 -0.100 0.000 0.800 201 P CB 1.114 32.825 31.700 0.019 0.000 1.188 202 W N 0.478 121.768 121.300 -0.017 0.000 2.311 202 W HA 0.393 5.053 4.660 0.000 0.000 0.310 202 W C 0.169 176.658 176.519 -0.051 0.000 1.274 202 W CA 0.049 57.372 57.345 -0.036 0.000 1.215 202 W CB 0.843 30.284 29.460 -0.031 0.000 1.227 202 W HN 0.118 nan 8.180 nan 0.000 0.523 203 V N 3.659 123.637 119.914 0.107 0.000 2.864 203 V HA 0.716 4.836 4.120 0.000 0.000 0.314 203 V C -0.275 175.767 176.094 -0.086 0.000 1.073 203 V CA -1.551 60.742 62.300 -0.012 0.000 0.956 203 V CB 1.480 33.268 31.823 -0.058 0.000 1.023 203 V HN 0.483 nan 8.190 nan 0.000 0.435 204 I N -0.080 120.340 120.570 -0.251 0.000 2.707 204 I HA 0.706 4.876 4.170 0.000 0.000 0.309 204 I C -0.296 175.591 176.117 -0.384 0.000 1.001 204 I CA -0.807 60.308 61.300 -0.308 0.000 1.129 204 I CB 1.889 39.675 38.000 -0.356 0.000 1.308 204 I HN 0.821 nan 8.210 nan 0.000 0.466 205 K N 4.966 125.133 120.400 -0.387 0.000 2.701 205 K HA 0.448 4.768 4.320 0.000 0.000 0.212 205 K C -2.488 173.816 176.600 -0.493 0.000 1.035 205 K CA -1.500 54.406 56.287 -0.636 0.000 1.048 205 K CB 1.343 33.337 32.500 -0.845 0.000 1.234 205 K HN 0.355 nan 8.250 nan 0.000 0.540 206 P HA 0.020 nan 4.420 nan 0.000 0.286 206 P C -1.522 176.093 177.300 0.524 0.000 1.577 206 P CA 0.197 63.441 63.100 0.240 0.000 0.805 206 P CB -0.644 31.344 31.700 0.481 0.000 1.706 207 W N -1.921 119.432 121.300 0.090 0.000 3.118 207 W HA 0.602 5.262 4.660 0.000 0.000 0.328 207 W C -0.405 176.098 176.519 -0.027 0.000 1.239 207 W CA -0.961 56.376 57.345 -0.014 0.000 1.176 207 W CB 0.190 29.495 29.460 -0.259 0.000 1.433 207 W HN -0.215 nan 8.180 nan 0.000 0.562 208 T N -1.793 112.841 114.554 0.133 0.000 2.849 208 T HA 0.213 4.563 4.350 0.000 0.000 0.276 208 T C 0.450 175.193 174.700 0.071 0.000 0.971 208 T CA -0.079 62.043 62.100 0.036 0.000 0.949 208 T CB 1.019 69.919 68.868 0.053 0.000 1.093 208 T HN 0.511 nan 8.240 nan 0.000 0.545 209 D N 0.094 120.509 120.400 0.026 0.000 2.350 209 D HA -0.030 4.610 4.640 0.000 0.000 0.216 209 D C 0.891 177.218 176.300 0.045 0.000 0.968 209 D CA 0.842 54.864 54.000 0.036 0.000 0.894 209 D CB -0.026 40.780 40.800 0.010 0.000 0.909 209 D HN 0.603 nan 8.370 nan 0.000 0.520 210 D N 0.106 120.532 120.400 0.043 0.000 2.363 210 D HA -0.029 4.612 4.640 0.000 0.000 0.214 210 D C 0.229 176.537 176.300 0.013 0.000 1.093 210 D CA -0.145 53.872 54.000 0.027 0.000 0.837 210 D CB 0.243 41.060 40.800 0.029 0.000 0.948 210 D HN -0.018 nan 8.370 nan 0.000 0.507 211 N N 1.752 120.471 118.700 0.032 0.000 2.747 211 N HA -0.190 4.550 4.740 0.000 0.000 0.249 211 N C -0.856 174.592 175.510 -0.104 0.000 1.107 211 N CA 0.542 53.551 53.050 -0.069 0.000 0.707 211 N CB -1.260 37.095 38.487 -0.221 0.000 1.054 211 N HN 0.341 nan 8.380 nan 0.000 0.555 212 Q N -0.573 119.240 119.800 0.021 0.000 2.230 212 Q HA 0.346 4.686 4.340 0.000 0.000 0.253 212 Q C -0.260 175.841 176.000 0.169 0.000 0.919 212 Q CA -0.583 55.270 55.803 0.082 0.000 0.908 212 Q CB 0.754 29.562 28.738 0.118 0.000 1.245 212 Q HN 0.285 nan 8.270 nan 0.000 0.437 213 W N 2.337 123.768 121.300 0.218 0.000 2.190 213 W HA 0.233 4.893 4.660 0.000 0.000 0.330 213 W C -0.374 176.286 176.519 0.236 0.000 1.299 213 W CA -0.385 57.127 57.345 0.277 0.000 1.215 213 W CB 0.482 30.105 29.460 0.271 0.000 1.147 213 W HN 0.344 nan 8.180 nan 0.000 0.563 214 L N 3.163 124.715 121.223 0.549 0.000 2.282 214 L HA 0.296 4.636 4.340 0.000 0.000 0.288 214 L C 1.161 178.278 176.870 0.412 0.000 1.033 214 L CA -0.250 54.788 54.840 0.329 0.000 0.807 214 L CB 1.404 43.558 42.059 0.158 0.000 1.209 214 L HN 0.626 nan 8.230 nan 0.000 0.423 215 T N -3.277 111.487 114.554 0.349 0.000 2.985 215 T HA 0.048 4.398 4.350 0.000 0.000 0.254 215 T C 0.316 175.218 174.700 0.337 0.000 1.021 215 T CA -0.363 61.987 62.100 0.417 0.000 0.957 215 T CB 0.060 69.125 68.868 0.329 0.000 1.047 215 T HN 0.417 nan 8.240 nan 0.000 0.511 216 D N 1.421 121.940 120.400 0.197 0.000 2.343 216 D HA 0.575 5.215 4.640 0.000 0.000 0.255 216 D C 1.443 177.786 176.300 0.072 0.000 1.187 216 D CA 0.160 54.234 54.000 0.123 0.000 0.875 216 D CB 1.263 42.109 40.800 0.078 0.000 1.136 216 D HN 0.165 nan 8.370 nan 0.000 0.469 217 A N 4.230 127.103 122.820 0.090 0.000 1.917 217 A HA -0.153 4.167 4.320 0.000 0.000 0.219 217 A C 2.127 179.693 177.584 -0.030 0.000 1.182 217 A CA 2.135 54.195 52.037 0.039 0.000 0.633 217 A CB -0.912 18.134 19.000 0.075 0.000 0.819 217 A HN 0.698 nan 8.150 nan 0.000 0.448 218 A N -0.475 122.337 122.820 -0.015 0.000 1.930 218 A HA 0.216 4.536 4.320 0.000 0.000 0.217 218 A C 2.479 180.035 177.584 -0.047 0.000 1.175 218 A CA 1.936 53.954 52.037 -0.031 0.000 0.627 218 A CB -0.907 18.082 19.000 -0.018 0.000 0.815 218 A HN 1.083 nan 8.150 nan 0.000 0.443 219 A N -0.594 122.204 122.820 -0.037 0.000 1.930 219 A HA 0.055 4.375 4.320 0.000 0.000 0.217 219 A C 2.180 179.707 177.584 -0.096 0.000 1.175 219 A CA 1.676 53.686 52.037 -0.045 0.000 0.627 219 A CB -0.722 18.272 19.000 -0.010 0.000 0.815 219 A HN 0.359 nan 8.150 nan 0.000 0.443 220 V N -0.533 119.290 119.914 -0.151 0.000 2.379 220 V HA -0.179 3.941 4.120 0.000 0.000 0.245 220 V C 2.522 178.496 176.094 -0.200 0.000 1.044 220 V CA 1.753 63.898 62.300 -0.257 0.000 1.036 220 V CB -0.636 30.863 31.823 -0.540 0.000 0.664 220 V HN 0.349 nan 8.190 nan 0.000 0.453 221 V N 0.603 120.429 119.914 -0.147 0.000 2.490 221 V HA -0.236 3.884 4.120 0.000 0.000 0.250 221 V C 2.645 178.677 176.094 -0.104 0.000 1.061 221 V CA 1.859 64.090 62.300 -0.116 0.000 1.064 221 V CB -1.033 30.736 31.823 -0.091 0.000 0.670 221 V HN 0.564 nan 8.190 nan 0.000 0.461 222 A N 0.455 123.219 122.820 -0.094 0.000 2.178 222 A HA -0.166 4.155 4.320 0.000 0.000 0.218 222 A C 2.312 179.848 177.584 -0.081 0.000 1.157 222 A CA 1.893 53.883 52.037 -0.077 0.000 0.689 222 A CB -0.696 18.265 19.000 -0.064 0.000 0.787 222 A HN 0.656 nan 8.150 nan 0.000 0.465 223 T N -3.021 111.466 114.554 -0.112 0.000 3.100 223 T HA 0.230 4.580 4.350 0.000 0.000 0.253 223 T C 0.518 175.164 174.700 -0.090 0.000 1.118 223 T CA -0.323 61.698 62.100 -0.133 0.000 1.058 223 T CB -0.460 68.279 68.868 -0.215 0.000 0.953 223 T HN 0.031 nan 8.240 nan 0.000 0.515 224 L N 3.261 124.461 121.223 -0.039 0.000 2.615 224 L HA 0.245 4.585 4.340 0.000 0.000 0.284 224 L C 0.350 177.352 176.870 0.221 0.000 1.237 224 L CA 0.786 55.678 54.840 0.087 0.000 0.905 224 L CB -0.300 41.788 42.059 0.048 0.000 1.149 224 L HN 0.653 nan 8.230 nan 0.000 0.499 225 K N 2.877 123.434 120.400 0.261 0.000 2.579 225 K HA 0.473 4.793 4.320 0.000 0.000 0.284 225 K C -1.334 175.128 176.600 -0.230 0.000 0.990 225 K CA -0.957 55.372 56.287 0.069 0.000 0.880 225 K CB 1.152 33.622 32.500 -0.050 0.000 1.488 225 K HN 0.391 nan 8.250 nan 0.000 0.425 226 Q N 1.190 120.634 119.800 -0.594 0.000 2.331 226 Q HA 0.428 4.768 4.340 0.000 0.000 0.257 226 Q C -1.127 174.665 176.000 -0.347 0.000 0.957 226 Q CA -0.514 54.871 55.803 -0.697 0.000 0.923 226 Q CB 1.762 29.969 28.738 -0.886 0.000 1.212 226 Q HN 0.587 nan 8.270 nan 0.000 0.443 227 S N 1.483 117.036 115.700 -0.245 0.000 2.567 227 S HA 0.251 4.721 4.470 0.000 0.000 0.270 227 S C -0.571 173.967 174.600 -0.104 0.000 1.152 227 S CA -0.681 57.428 58.200 -0.153 0.000 0.835 227 S CB 1.138 64.258 63.200 -0.133 0.000 1.115 227 S HN 0.625 nan 8.310 nan 0.000 0.459 228 K N 1.036 121.398 120.400 -0.062 0.000 2.404 228 K HA 0.239 4.559 4.320 0.000 0.000 0.194 228 K C 0.388 176.983 176.600 -0.008 0.000 1.023 228 K CA 0.139 56.415 56.287 -0.019 0.000 1.094 228 K CB 0.654 33.162 32.500 0.014 0.000 0.841 228 K HN 0.554 nan 8.250 nan 0.000 0.523 229 T N -1.018 113.499 114.554 -0.063 0.000 2.653 229 T HA 0.055 4.405 4.350 0.000 0.000 0.306 229 T C -1.510 173.001 174.700 -0.316 0.000 1.426 229 T CA -0.392 61.620 62.100 -0.146 0.000 1.008 229 T CB 1.079 69.936 68.868 -0.018 0.000 1.692 229 T HN 0.172 nan 8.240 nan 0.000 0.483 230 D N -0.584 119.394 120.400 -0.703 0.000 2.708 230 D HA 0.059 4.699 4.640 0.000 0.000 0.236 230 D C -0.063 176.043 176.300 -0.322 0.000 1.146 230 D CA 2.840 56.527 54.000 -0.520 0.000 0.662 230 D CB -1.287 39.438 40.800 -0.125 0.000 1.059 230 D HN 1.178 nan 8.370 nan 0.000 0.428 231 G N -1.095 107.506 108.800 -0.332 0.000 2.341 231 G HA2 0.490 4.450 3.960 0.000 0.000 0.293 231 G HA3 0.490 4.450 3.960 0.000 0.000 0.293 231 G C -1.477 173.529 174.900 0.177 0.000 1.298 231 G CA -0.321 44.780 45.100 0.003 0.000 0.868 231 G HN 0.781 nan 8.290 nan 0.000 0.540 232 Y N -1.797 118.580 120.300 0.128 0.000 2.597 232 Y HA 0.791 5.342 4.550 0.000 0.000 0.340 232 Y C -0.366 175.613 175.900 0.131 0.000 1.097 232 Y CA -1.373 56.817 58.100 0.149 0.000 1.037 232 Y CB 0.923 39.519 38.460 0.227 0.000 1.305 232 Y HN 0.615 nan 8.280 nan 0.000 0.463 233 Q N 3.370 123.329 119.800 0.265 0.000 2.297 233 Q HA 0.322 4.662 4.340 0.000 0.000 0.267 233 Q C -2.483 173.668 176.000 0.252 0.000 1.006 233 Q CA -1.772 54.139 55.803 0.181 0.000 0.896 233 Q CB 0.601 29.441 28.738 0.170 0.000 1.186 233 Q HN 0.382 nan 8.270 nan 0.000 0.392 234 P HA -0.038 nan 4.420 nan 0.000 0.269 234 P C -0.619 176.770 177.300 0.147 0.000 1.209 234 P CA 0.126 63.342 63.100 0.193 0.000 0.776 234 P CB 0.853 32.645 31.700 0.154 0.000 0.876 235 T N -2.504 112.097 114.554 0.078 0.000 2.831 235 T HA 0.307 4.657 4.350 0.000 0.000 0.287 235 T C 1.132 175.554 174.700 -0.463 0.000 1.070 235 T CA -0.340 61.700 62.100 -0.101 0.000 1.010 235 T CB 0.564 69.408 68.868 -0.039 0.000 1.264 235 T HN 0.128 nan 8.240 nan 0.000 0.532 236 V N -0.096 119.487 119.914 -0.552 0.000 2.568 236 V HA -0.094 4.026 4.120 0.000 0.000 0.253 236 V C 2.503 178.343 176.094 -0.422 0.000 1.072 236 V CA 2.208 64.018 62.300 -0.817 0.000 1.084 236 V CB -1.909 29.724 31.823 -0.316 0.000 0.676 236 V HN 1.016 nan 8.190 nan 0.000 0.469 237 S N -0.154 115.426 115.700 -0.201 0.000 2.423 237 S HA -0.210 4.261 4.470 0.000 0.000 0.231 237 S C 1.621 176.371 174.600 0.251 0.000 1.014 237 S CA 1.363 59.569 58.200 0.009 0.000 0.965 237 S CB -0.698 62.381 63.200 -0.201 0.000 0.785 237 S HN 0.681 nan 8.310 nan 0.000 0.495 238 D N 0.563 121.066 120.400 0.172 0.000 2.224 238 D HA -0.035 4.605 4.640 0.000 0.000 0.205 238 D C 1.299 177.837 176.300 0.397 0.000 0.965 238 D CA 0.843 55.060 54.000 0.361 0.000 0.852 238 D CB -0.231 40.851 40.800 0.470 0.000 0.947 238 D HN 0.432 nan 8.370 nan 0.000 0.494 239 Y N 0.758 121.167 120.300 0.181 0.000 2.333 239 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 239 Y C 2.497 178.436 175.900 0.064 0.000 1.144 239 Y CA -0.102 58.067 58.100 0.116 0.000 1.228 239 Y CB -0.926 37.583 38.460 0.082 0.000 0.985 239 Y HN -0.131 nan 8.280 nan 0.000 0.542 240 V N -0.454 119.587 119.914 0.212 0.000 2.446 240 V HA -0.140 3.980 4.120 0.000 0.000 0.244 240 V C 2.353 178.359 176.094 -0.148 0.000 1.039 240 V CA 1.555 63.899 62.300 0.073 0.000 1.045 240 V CB -0.362 31.564 31.823 0.170 0.000 0.681 240 V HN 0.104 nan 8.190 nan 0.000 0.459 241 K N 0.710 120.960 120.400 -0.250 0.000 2.057 241 K HA -0.067 4.254 4.320 0.000 0.000 0.207 241 K C 0.267 176.344 176.600 -0.871 0.000 1.049 241 K CA 1.516 57.329 56.287 -0.789 0.000 0.931 241 K CB -0.184 31.732 32.500 -0.974 0.000 0.714 241 K HN 0.404 nan 8.250 nan 0.000 0.440 242 F N 2.496 122.421 119.950 -0.042 0.000 2.453 242 F HA 0.335 4.862 4.527 0.000 0.000 0.358 242 F C -2.247 173.555 175.800 0.003 0.000 1.129 242 F CA -3.041 54.948 58.000 -0.019 0.000 1.200 242 F CB 0.937 39.962 39.000 0.042 0.000 1.431 242 F HN -0.076 nan 8.300 nan 0.000 0.503 243 P HA 0.048 nan 4.420 nan 0.000 0.258 243 P C 0.931 178.264 177.300 0.055 0.000 1.172 243 P CA 1.316 64.439 63.100 0.040 0.000 0.762 243 P CB 0.895 32.585 31.700 -0.017 0.000 0.764 244 G N 3.503 112.322 108.800 0.033 0.000 2.194 244 G HA2 -0.320 3.640 3.960 0.000 0.000 0.236 244 G HA3 -0.320 3.640 3.960 0.000 0.000 0.236 244 G C 0.776 175.673 174.900 -0.005 0.000 0.987 244 G CA 0.139 45.240 45.100 0.001 0.000 0.635 244 G HN 0.541 nan 8.290 nan 0.000 0.520 245 I N 0.853 121.454 120.570 0.051 0.000 2.493 245 I HA -0.005 4.166 4.170 0.000 0.000 0.254 245 I C 2.384 178.469 176.117 -0.054 0.000 1.160 245 I CA 2.143 63.472 61.300 0.050 0.000 1.445 245 I CB -0.038 38.070 38.000 0.180 0.000 1.086 245 I HN 0.491 nan 8.210 nan 0.000 0.433 246 E N 0.189 120.263 120.200 -0.210 0.000 2.085 246 E HA -0.294 4.056 4.350 0.000 0.000 0.194 246 E C 1.893 178.308 176.600 -0.309 0.000 0.994 246 E CA 2.070 58.127 56.400 -0.571 0.000 0.801 246 E CB -0.048 29.128 29.700 -0.873 0.000 0.743 246 E HN 0.619 nan 8.360 nan 0.000 0.453 247 T N -1.946 112.496 114.554 -0.188 0.000 3.081 247 T HA 0.078 4.428 4.350 0.000 0.000 0.255 247 T C 1.799 176.441 174.700 -0.096 0.000 1.113 247 T CA 0.179 62.202 62.100 -0.128 0.000 1.082 247 T CB -0.006 68.805 68.868 -0.095 0.000 0.939 247 T HN 0.125 nan 8.240 nan 0.000 0.506 248 L N -0.111 121.060 121.223 -0.086 0.000 2.354 248 L HA 0.410 4.750 4.340 0.000 0.000 0.212 248 L C 0.957 177.778 176.870 -0.082 0.000 1.091 248 L CA -0.029 54.768 54.840 -0.072 0.000 0.828 248 L CB -0.244 41.782 42.059 -0.055 0.000 0.973 248 L HN 0.213 nan 8.230 nan 0.000 0.461 249 L N 2.675 123.851 121.223 -0.079 0.000 2.455 249 L HA 0.109 4.449 4.340 0.000 0.000 0.272 249 L C -1.774 175.032 176.870 -0.107 0.000 1.174 249 L CA -1.536 53.256 54.840 -0.081 0.000 0.869 249 L CB 0.231 42.275 42.059 -0.026 0.000 1.130 249 L HN -0.120 nan 8.230 nan 0.000 0.474 250 P HA 0.098 nan 4.420 nan 0.000 0.271 250 P C -2.189 175.020 177.300 -0.152 0.000 1.218 250 P CA -1.479 61.514 63.100 -0.178 0.000 0.780 250 P CB 0.312 31.845 31.700 -0.279 0.000 0.901 251 P HA -0.200 nan 4.420 nan 0.000 0.217 251 P C 0.904 178.160 177.300 -0.073 0.000 1.148 251 P CA 1.651 64.707 63.100 -0.073 0.000 0.828 251 P CB -0.328 31.339 31.700 -0.055 0.000 0.783 252 N N 0.372 118.990 118.700 -0.136 0.000 2.550 252 N HA -0.013 4.727 4.740 0.000 0.000 0.186 252 N C 1.356 176.801 175.510 -0.109 0.000 1.110 252 N CA 1.080 54.064 53.050 -0.110 0.000 0.912 252 N CB -1.113 37.296 38.487 -0.130 0.000 0.968 252 N HN 0.107 nan 8.380 nan 0.000 0.448 253 A N -0.663 122.058 122.820 -0.166 0.000 2.348 253 A HA 0.219 4.539 4.320 0.000 0.000 0.224 253 A C 0.337 177.951 177.584 0.050 0.000 1.227 253 A CA -0.253 51.750 52.037 -0.057 0.000 0.885 253 A CB 0.095 19.001 19.000 -0.156 0.000 0.933 253 A HN 0.189 nan 8.150 nan 0.000 0.506 254 K N -1.061 119.368 120.400 0.048 0.000 2.123 254 K HA 0.508 4.828 4.320 0.000 0.000 0.259 254 K C 0.814 177.476 176.600 0.104 0.000 0.960 254 K CA -0.003 56.349 56.287 0.109 0.000 0.872 254 K CB 1.257 33.823 32.500 0.109 0.000 1.079 254 K HN 0.420 nan 8.250 nan 0.000 0.440 255 G N 1.609 110.481 108.800 0.120 0.000 2.203 255 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 255 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 255 G C -0.173 174.774 174.900 0.079 0.000 1.012 255 G CA 0.203 45.357 45.100 0.090 0.000 0.749 255 G HN 0.593 nan 8.290 nan 0.000 0.512 256 Q N -0.392 119.464 119.800 0.092 0.000 2.394 256 Q HA 0.394 4.734 4.340 0.000 0.000 0.248 256 Q C 0.699 176.744 176.000 0.075 0.000 0.992 256 Q CA 0.089 55.947 55.803 0.091 0.000 0.888 256 Q CB 0.600 29.408 28.738 0.116 0.000 1.257 256 Q HN 0.370 nan 8.270 nan 0.000 0.462 257 N N 2.077 120.814 118.700 0.063 0.000 2.646 257 N HA 0.137 4.877 4.740 0.000 0.000 0.296 257 N C -1.284 174.252 175.510 0.044 0.000 1.886 257 N CA -0.043 53.037 53.050 0.051 0.000 0.855 257 N CB 0.588 39.100 38.487 0.041 0.000 1.336 257 N HN 0.427 nan 8.380 nan 0.000 0.496 258 I N 1.999 122.599 120.570 0.049 0.000 2.325 258 I HA 0.325 4.495 4.170 0.000 0.000 0.291 258 I C 0.028 176.165 176.117 0.035 0.000 1.019 258 I CA 0.096 61.418 61.300 0.037 0.000 1.302 258 I CB 0.692 38.712 38.000 0.034 0.000 1.401 258 I HN 0.097 nan 8.210 nan 0.000 0.485 259 T N 3.499 118.066 114.554 0.022 0.000 3.193 259 T HA 0.143 4.493 4.350 0.000 0.000 0.332 259 T C -0.328 174.378 174.700 0.010 0.000 1.208 259 T CA -0.576 61.529 62.100 0.008 0.000 1.080 259 T CB 1.818 70.680 68.868 -0.009 0.000 1.180 259 T HN 0.479 nan 8.240 nan 0.000 0.469 260 S N 2.436 118.138 115.700 0.004 0.000 2.434 260 S HA 0.536 5.006 4.470 0.000 0.000 0.318 260 S C -0.270 174.285 174.600 -0.075 0.000 1.062 260 S CA -0.367 57.880 58.200 0.079 0.000 1.116 260 S CB -0.163 63.105 63.200 0.112 0.000 0.977 260 S HN 0.657 nan 8.310 nan 0.000 0.480 261 T N 5.616 120.109 114.554 -0.102 0.000 2.794 261 T HA 0.401 4.751 4.350 0.000 0.000 0.280 261 T C -0.649 173.787 174.700 -0.440 0.000 0.987 261 T CA -0.473 61.442 62.100 -0.307 0.000 0.993 261 T CB 1.112 69.846 68.868 -0.223 0.000 0.939 261 T HN 0.526 nan 8.240 nan 0.000 0.449 262 L N 3.702 124.570 121.223 -0.593 0.000 2.261 262 L HA 0.440 4.780 4.340 0.000 0.000 0.289 262 L C 0.141 176.699 176.870 -0.521 0.000 1.059 262 L CA -0.163 54.307 54.840 -0.616 0.000 0.816 262 L CB 0.462 42.219 42.059 -0.502 0.000 1.191 262 L HN 0.651 nan 8.230 nan 0.000 0.431 263 E N 5.715 125.619 120.200 -0.493 0.000 2.133 263 E HA 0.333 4.683 4.350 0.000 0.000 0.274 263 E C -1.189 175.197 176.600 -0.356 0.000 0.930 263 E CA -0.766 55.406 56.400 -0.381 0.000 0.770 263 E CB 0.929 30.470 29.700 -0.265 0.000 1.104 263 E HN 0.509 nan 8.360 nan 0.000 0.403 264 I N 4.966 125.286 120.570 -0.416 0.000 2.321 264 I HA 0.321 4.491 4.170 0.000 0.000 0.291 264 I C 0.158 176.195 176.117 -0.133 0.000 0.998 264 I CA -0.357 60.779 61.300 -0.272 0.000 1.227 264 I CB 1.027 38.731 38.000 -0.492 0.000 1.368 264 I HN 0.574 nan 8.210 nan 0.000 0.466 265 R N 5.613 126.101 120.500 -0.019 0.000 2.437 265 R HA 0.328 4.668 4.340 0.000 0.000 0.310 265 R C -0.315 176.020 176.300 0.057 0.000 0.955 265 R CA -0.297 55.807 56.100 0.007 0.000 0.851 265 R CB 0.821 31.116 30.300 -0.007 0.000 1.161 265 R HN 0.647 nan 8.270 nan 0.000 0.446 266 E N 1.393 121.633 120.200 0.066 0.000 2.228 266 E HA -0.259 4.091 4.350 0.000 0.000 0.213 266 E C -1.035 175.643 176.600 0.131 0.000 1.282 266 E CA 0.551 57.008 56.400 0.095 0.000 0.707 266 E CB -1.296 28.450 29.700 0.077 0.000 1.150 266 E HN 0.490 nan 8.360 nan 0.000 0.362 267 C N 0.009 119.406 119.300 0.161 0.000 2.595 267 C HA 0.775 5.235 4.460 0.000 0.000 0.338 267 C C 0.476 175.606 174.990 0.235 0.000 1.219 267 C CA -0.689 58.438 59.018 0.182 0.000 1.811 267 C CB 0.981 28.828 27.740 0.178 0.000 2.313 267 C HN 0.370 nan 8.230 nan 0.000 0.499 268 I N 1.187 121.897 120.570 0.233 0.000 2.545 268 I HA 0.530 4.700 4.170 0.000 0.000 0.292 268 I C 0.766 177.033 176.117 0.250 0.000 1.040 268 I CA 0.080 61.555 61.300 0.292 0.000 1.068 268 I CB 1.682 39.860 38.000 0.296 0.000 1.251 268 I HN 0.967 nan 8.210 nan 0.000 0.424 269 G N 4.262 113.239 108.800 0.295 0.000 2.246 269 G HA2 -0.164 3.796 3.960 0.000 0.000 0.273 269 G HA3 -0.164 3.796 3.960 0.000 0.000 0.273 269 G C -0.414 174.605 174.900 0.198 0.000 1.055 269 G CA -0.211 45.025 45.100 0.227 0.000 0.851 269 G HN 0.401 nan 8.290 nan 0.000 0.500 270 V N -0.017 120.045 119.914 0.247 0.000 2.459 270 V HA 0.585 4.705 4.120 0.000 0.000 0.295 270 V C 0.243 176.527 176.094 0.317 0.000 1.029 270 V CA -0.657 61.797 62.300 0.256 0.000 0.874 270 V CB 1.825 33.819 31.823 0.284 0.000 0.985 270 V HN 0.432 nan 8.190 nan 0.000 0.438 271 E N 2.926 123.300 120.200 0.290 0.000 2.212 271 E HA 0.629 4.979 4.350 0.000 0.000 0.268 271 E C -1.500 175.342 176.600 0.403 0.000 0.902 271 E CA -0.726 55.879 56.400 0.342 0.000 0.779 271 E CB 2.819 32.757 29.700 0.398 0.000 1.172 271 E HN 0.398 nan 8.360 nan 0.000 0.409 272 V N 3.716 123.853 119.914 0.372 0.000 2.384 272 V HA 0.245 4.365 4.120 0.000 0.000 0.287 272 V C -0.495 175.708 176.094 0.181 0.000 1.020 272 V CA -0.583 61.897 62.300 0.299 0.000 0.850 272 V CB 0.977 32.960 31.823 0.267 0.000 0.987 272 V HN 0.638 nan 8.190 nan 0.000 0.436 273 H N 4.792 123.896 119.070 0.057 0.000 2.524 273 H HA 0.495 5.051 4.556 0.000 0.000 0.353 273 H C 0.100 175.427 175.328 -0.002 0.000 1.136 273 H CA -0.862 55.202 56.048 0.028 0.000 1.193 273 H CB 1.441 31.226 29.762 0.038 0.000 1.558 273 H HN 0.547 nan 8.280 nan 0.000 0.515 274 R N 0.121 120.654 120.500 0.055 0.000 3.416 274 R HA -0.170 4.170 4.340 0.000 0.000 0.263 274 R C -0.174 176.115 176.300 -0.018 0.000 1.053 274 R CA 0.303 56.409 56.100 0.010 0.000 0.705 274 R CB -1.535 28.800 30.300 0.059 0.000 1.124 274 R HN 0.614 nan 8.270 nan 0.000 0.444 275 A N 0.434 123.181 122.820 -0.122 0.000 2.386 275 A HA 0.606 4.926 4.320 0.000 0.000 0.248 275 A C 0.545 178.046 177.584 -0.138 0.000 1.082 275 A CA 0.397 52.329 52.037 -0.175 0.000 0.789 275 A CB 1.352 19.970 19.000 -0.637 0.000 1.025 275 A HN 0.307 nan 8.150 nan 0.000 0.490 276 S N -1.076 114.629 115.700 0.008 0.000 2.790 276 S HA 0.880 5.350 4.470 0.000 0.000 0.292 276 S C -0.293 174.118 174.600 -0.315 0.000 1.197 276 S CA 0.302 58.472 58.200 -0.050 0.000 0.851 276 S CB 1.472 64.724 63.200 0.087 0.000 1.217 276 S HN 2.522 nan 8.310 nan 0.000 0.526 277 G N 0.050 108.394 108.800 -0.760 0.000 2.356 277 G HA2 0.343 4.303 3.960 0.000 0.000 0.300 277 G HA3 0.343 4.303 3.960 0.000 0.000 0.300 277 G C -2.538 172.060 174.900 -0.503 0.000 1.331 277 G CA -0.772 43.604 45.100 -1.207 0.000 0.905 277 G HN 0.789 nan 8.290 nan 0.000 0.587 278 L N 0.732 121.783 121.223 -0.286 0.000 2.376 278 L HA 0.557 4.898 4.340 0.000 0.000 0.275 278 L C 0.692 177.567 176.870 0.009 0.000 0.987 278 L CA -0.885 53.948 54.840 -0.011 0.000 0.828 278 L CB 1.779 43.904 42.059 0.110 0.000 1.249 278 L HN 0.705 nan 8.230 nan 0.000 0.409 279 M N 0.931 120.559 119.600 0.046 0.000 2.461 279 M HA -0.186 4.294 4.480 0.000 0.000 0.203 279 M C 0.029 176.333 176.300 0.006 0.000 0.428 279 M CA 0.726 56.055 55.300 0.047 0.000 0.509 279 M CB -1.952 30.671 32.600 0.038 0.000 1.851 279 M HN 0.727 nan 8.290 nan 0.000 0.834 280 A N -0.109 122.703 122.820 -0.013 0.000 2.293 280 A HA 0.843 5.163 4.320 0.000 0.000 0.302 280 A C 0.819 178.319 177.584 -0.140 0.000 1.119 280 A CA 0.369 52.335 52.037 -0.119 0.000 0.823 280 A CB 1.022 19.957 19.000 -0.109 0.000 1.097 280 A HN 0.820 nan 8.150 nan 0.000 0.491 281 G N -0.385 108.159 108.800 -0.427 0.000 2.706 281 G HA2 0.626 4.586 3.960 0.000 0.000 0.297 281 G HA3 0.626 4.586 3.960 0.000 0.000 0.297 281 G C -1.522 172.899 174.900 -0.799 0.000 1.403 281 G CA -0.434 44.457 45.100 -0.347 0.000 0.954 281 G HN 0.431 nan 8.290 nan 0.000 0.500 282 F N 0.760 120.666 119.950 -0.074 0.000 2.536 282 F HA 0.567 5.095 4.527 0.000 0.000 0.322 282 F C -0.384 175.291 175.800 -0.208 0.000 1.144 282 F CA -0.864 57.049 58.000 -0.145 0.000 0.924 282 F CB 2.513 41.488 39.000 -0.042 0.000 1.181 282 F HN 0.390 nan 8.300 nan 0.000 0.438 283 L N 4.556 125.647 121.223 -0.220 0.000 2.372 283 L HA 0.654 4.994 4.340 0.000 0.000 0.274 283 L C -1.806 174.853 176.870 -0.351 0.000 0.988 283 L CA -0.499 54.197 54.840 -0.240 0.000 0.833 283 L CB 0.685 42.614 42.059 -0.216 0.000 1.236 283 L HN 0.372 nan 8.230 nan 0.000 0.410 284 F N 4.700 124.468 119.950 -0.304 0.000 2.361 284 F HA 0.540 5.067 4.527 0.000 0.000 0.364 284 F C 0.453 176.176 175.800 -0.129 0.000 1.120 284 F CA -0.287 57.606 58.000 -0.179 0.000 1.102 284 F CB 1.011 39.918 39.000 -0.154 0.000 1.183 284 F HN 0.448 nan 8.300 nan 0.000 0.476 285 R N 1.993 122.496 120.500 0.006 0.000 2.310 285 R HA 0.519 4.859 4.340 0.000 0.000 0.324 285 R C 0.730 177.025 176.300 -0.009 0.000 0.955 285 R CA 0.016 56.098 56.100 -0.030 0.000 0.830 285 R CB 1.038 31.294 30.300 -0.072 0.000 1.154 285 R HN 0.872 nan 8.270 nan 0.000 0.458 286 G N 2.890 111.666 108.800 -0.041 0.000 2.198 286 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 286 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 286 G C -0.072 174.776 174.900 -0.087 0.000 1.025 286 G CA 0.272 45.338 45.100 -0.057 0.000 0.769 286 G HN 0.626 nan 8.290 nan 0.000 0.507 287 C N -0.945 118.294 119.300 -0.102 0.000 2.335 287 C HA 0.892 5.352 4.460 0.000 0.000 0.363 287 C C 0.365 175.090 174.990 -0.442 0.000 1.198 287 C CA -0.571 58.417 59.018 -0.049 0.000 2.279 287 C CB 1.173 29.076 27.740 0.271 0.000 2.334 287 C HN 0.610 nan 8.230 nan 0.000 0.559 288 H N -1.640 117.462 119.070 0.053 0.000 2.996 288 H HA 0.453 5.009 4.556 0.000 0.000 0.368 288 H C -0.383 174.899 175.328 -0.076 0.000 1.185 288 H CA -0.680 55.255 56.048 -0.188 0.000 1.160 288 H CB 0.590 30.229 29.762 -0.205 0.000 1.820 288 H HN 0.633 nan 8.280 nan 0.000 0.547 289 F N -0.880 119.140 119.950 0.117 0.000 3.091 289 F HA -0.291 4.236 4.527 0.000 0.000 0.288 289 F C -0.330 175.519 175.800 0.082 0.000 0.907 289 F CA 0.022 58.077 58.000 0.093 0.000 1.028 289 F CB -1.905 37.160 39.000 0.109 0.000 1.022 289 F HN 0.338 nan 8.300 nan 0.000 0.665 290 C N 0.713 120.054 119.300 0.069 0.000 2.397 290 C HA 0.771 5.231 4.460 0.000 0.000 0.343 290 C C 0.372 175.326 174.990 -0.061 0.000 1.188 290 C CA -1.005 58.043 59.018 0.049 0.000 1.992 290 C CB 1.917 29.677 27.740 0.032 0.000 2.358 290 C HN 0.308 nan 8.230 nan 0.000 0.518 291 K N 1.477 121.881 120.400 0.007 0.000 2.469 291 K HA 0.591 4.911 4.320 0.000 0.000 0.254 291 K C -1.207 175.426 176.600 0.054 0.000 0.939 291 K CA -0.695 55.621 56.287 0.047 0.000 0.812 291 K CB 1.960 34.493 32.500 0.054 0.000 1.301 291 K HN 0.450 nan 8.250 nan 0.000 0.433 292 M N 3.082 122.748 119.600 0.110 0.000 2.036 292 M HA 0.255 4.735 4.480 0.000 0.000 0.337 292 M C -1.748 174.579 176.300 0.045 0.000 1.012 292 M CA -0.601 54.765 55.300 0.110 0.000 0.962 292 M CB 1.019 33.728 32.600 0.181 0.000 1.423 292 M HN 0.333 nan 8.290 nan 0.000 0.405 293 V N 4.958 124.787 119.914 -0.142 0.000 2.459 293 V HA 0.407 4.527 4.120 0.000 0.000 0.295 293 V C -0.174 175.824 176.094 -0.160 0.000 1.029 293 V CA -0.625 61.535 62.300 -0.232 0.000 0.874 293 V CB 1.679 33.127 31.823 -0.624 0.000 0.985 293 V HN 0.873 nan 8.190 nan 0.000 0.438 294 D N 2.136 122.506 120.400 -0.050 0.000 2.686 294 D HA -0.183 4.457 4.640 0.000 0.000 0.235 294 D C 0.650 176.895 176.300 -0.091 0.000 1.160 294 D CA 1.201 55.182 54.000 -0.032 0.000 0.645 294 D CB -0.666 40.132 40.800 -0.003 0.000 1.039 294 D HN 0.994 nan 8.370 nan 0.000 0.423 295 A N 0.821 123.540 122.820 -0.169 0.000 2.566 295 A HA 0.033 4.353 4.320 0.000 0.000 0.245 295 A C 1.029 178.417 177.584 -0.327 0.000 1.056 295 A CA 0.185 52.003 52.037 -0.364 0.000 0.757 295 A CB 0.173 18.679 19.000 -0.824 0.000 0.979 295 A HN 0.228 nan 8.150 nan 0.000 0.508 296 N N 2.593 121.162 118.700 -0.217 0.000 3.303 296 N HA -0.028 4.712 4.740 0.000 0.000 0.304 296 N C 0.275 175.708 175.510 -0.129 0.000 1.302 296 N CA 0.400 53.374 53.050 -0.126 0.000 1.213 296 N CB -1.187 37.282 38.487 -0.031 0.000 1.481 296 N HN 0.781 nan 8.380 nan 0.000 0.546 297 N N 0.137 118.702 118.700 -0.226 0.000 2.714 297 N HA -0.133 4.607 4.740 0.000 0.000 0.253 297 N C -2.396 173.072 175.510 -0.070 0.000 1.024 297 N CA -0.255 52.701 53.050 -0.157 0.000 0.726 297 N CB 0.005 38.455 38.487 -0.060 0.000 0.908 297 N HN 0.376 nan 8.380 nan 0.000 0.542 298 P HA 0.042 nan 4.420 nan 0.000 0.271 298 P C -0.523 176.856 177.300 0.131 0.000 1.218 298 P CA 0.013 63.130 63.100 0.028 0.000 0.780 298 P CB 1.507 33.295 31.700 0.148 0.000 0.901 299 S N 1.493 117.286 115.700 0.155 0.000 2.438 299 S HA 0.522 4.992 4.470 0.000 0.000 0.293 299 S C 0.562 175.300 174.600 0.230 0.000 1.141 299 S CA -0.571 57.797 58.200 0.279 0.000 1.080 299 S CB -0.249 63.132 63.200 0.300 0.000 0.978 299 S HN 0.586 nan 8.310 nan 0.000 0.479 300 G N 3.113 112.077 108.800 0.273 0.000 2.606 300 G HA2 0.522 4.483 3.960 0.000 0.000 0.252 300 G HA3 0.522 4.483 3.960 0.000 0.000 0.252 300 G C 0.525 175.528 174.900 0.171 0.000 1.206 300 G CA -0.142 45.084 45.100 0.210 0.000 0.861 300 G HN 0.888 nan 8.290 nan 0.000 0.561 301 G N -0.567 108.302 108.800 0.116 0.000 3.019 301 G HA2 0.391 4.351 3.960 0.000 0.000 0.152 301 G HA3 0.391 4.351 3.960 0.000 0.000 0.152 301 G C 1.102 176.065 174.900 0.105 0.000 1.320 301 G CA 0.259 45.417 45.100 0.097 0.000 1.013 301 G HN 0.643 nan 8.290 nan 0.000 0.593 302 K N -0.159 120.290 120.400 0.081 0.000 2.097 302 K HA 0.011 4.331 4.320 0.000 0.000 0.205 302 K C 0.471 177.105 176.600 0.057 0.000 1.050 302 K CA 1.165 57.501 56.287 0.080 0.000 0.938 302 K CB -0.175 32.365 32.500 0.066 0.000 0.718 302 K HN 0.342 nan 8.250 nan 0.000 0.442 303 D N -0.239 120.183 120.400 0.037 0.000 2.451 303 D HA 0.218 4.858 4.640 0.000 0.000 0.259 303 D C 0.014 176.333 176.300 0.031 0.000 1.201 303 D CA 0.076 54.090 54.000 0.025 0.000 1.028 303 D CB 0.425 41.221 40.800 -0.007 0.000 1.095 303 D HN 0.300 nan 8.370 nan 0.000 0.539 304 G N -0.217 108.599 108.800 0.027 0.000 2.484 304 G HA2 0.163 4.123 3.960 0.000 0.000 0.235 304 G HA3 0.163 4.123 3.960 0.000 0.000 0.235 304 G C 1.267 176.190 174.900 0.039 0.000 1.282 304 G CA -0.307 44.810 45.100 0.028 0.000 0.857 304 G HN 0.425 nan 8.290 nan 0.000 0.571 305 I N 0.594 121.213 120.570 0.081 0.000 2.286 305 I HA 0.050 4.220 4.170 0.000 0.000 0.245 305 I C 0.721 176.982 176.117 0.239 0.000 1.104 305 I CA 0.781 62.206 61.300 0.208 0.000 1.397 305 I CB -0.084 38.128 38.000 0.353 0.000 1.072 305 I HN 0.283 nan 8.210 nan 0.000 0.417 306 I N 0.242 120.832 120.570 0.032 0.000 2.468 306 I HA 0.348 4.518 4.170 0.000 0.000 0.285 306 I C -0.900 175.063 176.117 -0.255 0.000 1.039 306 I CA 0.021 61.285 61.300 -0.058 0.000 1.074 306 I CB 1.582 39.522 38.000 -0.099 0.000 1.228 306 I HN -0.189 nan 8.210 nan 0.000 0.436 307 T N 7.679 122.049 114.554 -0.307 0.000 2.848 307 T HA 0.533 4.883 4.350 0.000 0.000 0.285 307 T C -0.859 173.538 174.700 -0.505 0.000 0.995 307 T CA -0.075 61.809 62.100 -0.360 0.000 0.970 307 T CB 0.672 69.405 68.868 -0.226 0.000 0.976 307 T HN 0.231 nan 8.240 nan 0.000 0.441 308 F N 2.346 122.088 119.950 -0.347 0.000 2.325 308 F HA 0.362 4.889 4.527 0.000 0.000 0.369 308 F C 0.709 176.388 175.800 -0.202 0.000 1.095 308 F CA -0.744 57.108 58.000 -0.247 0.000 1.082 308 F CB 1.071 39.858 39.000 -0.355 0.000 1.289 308 F HN 0.452 nan 8.300 nan 0.000 0.462 309 E N 3.056 123.229 120.200 -0.046 0.000 2.133 309 E HA 0.315 4.666 4.350 0.000 0.000 0.274 309 E C -0.894 175.642 176.600 -0.107 0.000 0.930 309 E CA -0.475 55.843 56.400 -0.136 0.000 0.770 309 E CB 0.750 30.326 29.700 -0.207 0.000 1.104 309 E HN 0.598 nan 8.360 nan 0.000 0.403 310 N N 4.597 123.217 118.700 -0.133 0.000 2.642 310 N HA 0.185 4.925 4.740 0.000 0.000 0.308 310 N C 0.431 175.814 175.510 -0.211 0.000 1.914 310 N CA -0.077 52.884 53.050 -0.148 0.000 0.893 310 N CB 0.655 39.065 38.487 -0.130 0.000 1.322 310 N HN 0.448 nan 8.380 nan 0.000 0.490 311 L N -0.949 120.152 121.223 -0.203 0.000 2.291 311 L HA 0.089 4.429 4.340 0.000 0.000 0.214 311 L C 0.151 176.915 176.870 -0.176 0.000 1.120 311 L CA 0.895 55.605 54.840 -0.218 0.000 0.799 311 L CB -0.007 41.941 42.059 -0.185 0.000 0.925 311 L HN 0.127 nan 8.230 nan 0.000 0.446 312 S N -1.060 114.565 115.700 -0.125 0.000 2.532 312 S HA 0.714 5.184 4.470 0.000 0.000 0.301 312 S C 0.341 174.915 174.600 -0.043 0.000 1.083 312 S CA -0.108 58.045 58.200 -0.078 0.000 1.025 312 S CB 1.978 65.148 63.200 -0.050 0.000 1.056 312 S HN 0.463 nan 8.310 nan 0.000 0.494 313 G N 2.794 111.584 108.800 -0.017 0.000 2.542 313 G HA2 -0.160 3.800 3.960 0.000 0.000 0.235 313 G HA3 -0.160 3.800 3.960 0.000 0.000 0.235 313 G C -1.234 173.696 174.900 0.050 0.000 1.286 313 G CA -0.465 44.656 45.100 0.035 0.000 0.904 313 G HN 0.652 nan 8.290 nan 0.000 0.577 314 D N -0.102 120.375 120.400 0.127 0.000 2.360 314 D HA 0.375 5.015 4.640 0.000 0.000 0.242 314 D C 0.434 176.886 176.300 0.254 0.000 1.184 314 D CA 0.092 54.203 54.000 0.185 0.000 0.930 314 D CB 0.225 41.093 40.800 0.114 0.000 1.161 314 D HN 0.413 nan 8.370 nan 0.000 0.447 315 W N 0.548 121.895 121.300 0.079 0.000 2.193 315 W HA 0.310 4.970 4.660 0.000 0.000 0.338 315 W C 1.323 177.917 176.519 0.125 0.000 1.310 315 W CA -0.110 57.273 57.345 0.064 0.000 1.243 315 W CB 0.224 29.690 29.460 0.009 0.000 1.165 315 W HN 0.234 nan 8.180 nan 0.000 0.566 316 G N 2.804 111.730 108.800 0.211 0.000 2.432 316 G HA2 0.320 4.280 3.960 0.000 0.000 0.239 316 G HA3 0.320 4.280 3.960 0.000 0.000 0.239 316 G C -0.931 173.996 174.900 0.044 0.000 1.291 316 G CA -0.329 44.784 45.100 0.022 0.000 0.863 316 G HN 0.437 nan 8.290 nan 0.000 0.560 317 K N 0.592 120.952 120.400 -0.066 0.000 2.523 317 K HA 0.523 4.843 4.320 0.000 0.000 0.257 317 K C 0.506 176.693 176.600 -0.689 0.000 0.932 317 K CA -0.135 55.970 56.287 -0.303 0.000 0.812 317 K CB 1.406 33.758 32.500 -0.248 0.000 1.326 317 K HN 1.301 nan 8.250 nan 0.000 0.433 318 G N 1.865 110.345 108.800 -0.533 0.000 2.143 318 G HA2 -0.285 3.675 3.960 0.000 0.000 0.248 318 G HA3 -0.285 3.675 3.960 0.000 0.000 0.248 318 G C -0.795 173.901 174.900 -0.340 0.000 0.991 318 G CA 0.373 45.270 45.100 -0.338 0.000 0.689 318 G HN 0.690 nan 8.290 nan 0.000 0.522 319 N N -0.116 118.199 118.700 -0.642 0.000 2.422 319 N HA 0.626 5.366 4.740 0.000 0.000 0.266 319 N C -0.754 174.194 175.510 -0.936 0.000 1.007 319 N CA -0.316 52.177 53.050 -0.928 0.000 0.941 319 N CB 0.684 38.343 38.487 -1.380 0.000 1.115 319 N HN 0.324 nan 8.380 nan 0.000 0.492 320 Y N 0.262 120.218 120.300 -0.573 0.000 2.576 320 Y HA 0.510 5.060 4.550 0.000 0.000 0.346 320 Y C -0.373 175.529 175.900 0.003 0.000 1.018 320 Y CA -1.112 56.861 58.100 -0.212 0.000 1.050 320 Y CB 1.550 39.939 38.460 -0.119 0.000 1.280 320 Y HN 0.091 nan 8.280 nan 0.000 0.474 321 V N 4.567 124.651 119.914 0.285 0.000 2.350 321 V HA 0.377 4.497 4.120 0.000 0.000 0.285 321 V C -0.832 175.385 176.094 0.205 0.000 1.014 321 V CA -0.596 61.848 62.300 0.239 0.000 0.831 321 V CB 1.030 32.920 31.823 0.112 0.000 1.000 321 V HN 0.444 nan 8.190 nan 0.000 0.433 322 I N 4.595 125.269 120.570 0.174 0.000 2.382 322 I HA 0.694 4.864 4.170 0.000 0.000 0.286 322 I C 0.833 177.040 176.117 0.150 0.000 1.002 322 I CA 0.195 61.567 61.300 0.119 0.000 1.135 322 I CB 0.655 38.658 38.000 0.005 0.000 1.288 322 I HN 0.835 nan 8.210 nan 0.000 0.448 323 G N 4.757 113.682 108.800 0.207 0.000 2.645 323 G HA2 0.227 4.187 3.960 0.000 0.000 0.246 323 G HA3 0.227 4.187 3.960 0.000 0.000 0.246 323 G C 0.237 175.295 174.900 0.264 0.000 1.322 323 G CA 0.198 45.420 45.100 0.203 0.000 0.898 323 G HN 1.723 nan 8.290 nan 0.000 0.573 324 G N -1.528 107.352 108.800 0.133 0.000 2.829 324 G HA2 0.412 4.372 3.960 0.000 0.000 0.628 324 G HA3 0.412 4.372 3.960 0.000 0.000 0.628 324 G C -0.141 174.764 174.900 0.007 0.000 1.412 324 G CA 0.940 46.050 45.100 0.017 0.000 0.864 324 G HN 2.504 nan 8.290 nan 0.000 0.544 325 R N -1.522 118.829 120.500 -0.248 0.000 2.725 325 R HA 0.832 5.172 4.340 0.000 0.000 0.277 325 R C -1.538 174.480 176.300 -0.470 0.000 0.987 325 R CA -1.101 54.883 56.100 -0.192 0.000 0.901 325 R CB 1.435 31.667 30.300 -0.112 0.000 1.207 325 R HN 0.610 nan 8.270 nan 0.000 0.463 326 F N 0.125 120.030 119.950 -0.075 0.000 2.565 326 F HA 0.590 5.117 4.527 0.000 0.000 0.313 326 F C -0.353 175.428 175.800 -0.032 0.000 1.091 326 F CA -0.665 57.331 58.000 -0.007 0.000 0.915 326 F CB 3.002 42.030 39.000 0.047 0.000 1.208 326 F HN 0.556 nan 8.300 nan 0.000 0.453 327 S N 1.135 116.922 115.700 0.145 0.000 2.570 327 S HA 0.729 5.199 4.470 0.000 0.000 0.286 327 S C -1.096 173.516 174.600 0.019 0.000 1.099 327 S CA -0.828 57.349 58.200 -0.038 0.000 0.913 327 S CB 1.374 64.492 63.200 -0.136 0.000 1.085 327 S HN 0.681 nan 8.310 nan 0.000 0.480 328 Y N 0.399 120.776 120.300 0.128 0.000 2.903 328 Y HA -0.130 4.420 4.550 0.000 0.000 0.466 328 Y C 0.913 176.878 175.900 0.108 0.000 1.201 328 Y CA 1.276 59.457 58.100 0.134 0.000 2.493 328 Y CB -1.341 37.261 38.460 0.236 0.000 1.237 328 Y HN 1.578 nan 8.280 nan 0.000 0.633 329 G N -0.994 108.018 108.800 0.354 0.000 2.719 329 G HA2 0.047 4.007 3.960 0.000 0.000 0.686 329 G HA3 0.047 4.007 3.960 0.000 0.000 0.686 329 G C 0.194 175.153 174.900 0.098 0.000 1.201 329 G CA -0.124 45.098 45.100 0.204 0.000 0.768 329 G HN 1.037 nan 8.290 nan 0.000 0.629 330 S N -0.606 115.156 115.700 0.102 0.000 2.436 330 S HA 0.204 4.674 4.470 0.000 0.000 0.228 330 S C 1.788 176.325 174.600 -0.105 0.000 1.014 330 S CA 1.907 60.128 58.200 0.035 0.000 0.950 330 S CB -0.196 63.110 63.200 0.177 0.000 0.784 330 S HN 1.782 nan 8.310 nan 0.000 0.504 331 V N -1.757 118.122 119.914 -0.059 0.000 4.850 331 V HA 0.587 4.707 4.120 0.000 0.000 0.283 331 V C 0.053 176.099 176.094 -0.080 0.000 1.437 331 V CA -0.967 61.274 62.300 -0.098 0.000 0.825 331 V CB 0.429 32.214 31.823 -0.064 0.000 1.338 331 V HN 0.031 nan 8.190 nan 0.000 0.445 332 S N 0.719 116.380 115.700 -0.064 0.000 2.565 332 S HA 0.290 4.760 4.470 0.000 0.000 0.276 332 S C 1.263 175.861 174.600 -0.002 0.000 1.326 332 S CA 0.153 58.330 58.200 -0.039 0.000 1.045 332 S CB 1.196 64.376 63.200 -0.035 0.000 0.918 332 S HN 0.756 nan 8.310 nan 0.000 0.505 333 S N 1.881 117.583 115.700 0.003 0.000 2.348 333 S HA 0.011 4.481 4.470 0.000 0.000 0.221 333 S C 0.855 175.397 174.600 -0.097 0.000 1.033 333 S CA 1.040 59.241 58.200 0.000 0.000 1.010 333 S CB -0.103 63.125 63.200 0.047 0.000 0.891 333 S HN 0.902 nan 8.310 nan 0.000 0.442 334 A N 1.436 124.212 122.820 -0.073 0.000 2.355 334 A HA 0.681 5.001 4.320 0.000 0.000 0.317 334 A C -0.641 176.919 177.584 -0.041 0.000 1.094 334 A CA -0.822 51.117 52.037 -0.163 0.000 0.764 334 A CB 1.091 19.935 19.000 -0.261 0.000 1.230 334 A HN 0.402 nan 8.150 nan 0.000 0.448 335 Q N 0.925 120.653 119.800 -0.119 0.000 2.377 335 Q HA 0.771 5.111 4.340 0.000 0.000 0.279 335 Q C -1.916 174.002 176.000 -0.137 0.000 1.049 335 Q CA -0.615 55.227 55.803 0.064 0.000 0.825 335 Q CB 1.835 30.714 28.738 0.234 0.000 1.401 335 Q HN 0.456 nan 8.270 nan 0.000 0.404 336 F N 1.136 121.179 119.950 0.156 0.000 2.520 336 F HA 0.604 5.131 4.527 0.000 0.000 0.322 336 F C -1.020 174.792 175.800 0.020 0.000 1.103 336 F CA -0.895 57.169 58.000 0.107 0.000 0.926 336 F CB 1.863 40.949 39.000 0.143 0.000 1.154 336 F HN 0.385 nan 8.300 nan 0.000 0.453 337 L N 2.631 123.895 121.223 0.069 0.000 2.376 337 L HA 0.543 4.884 4.340 0.000 0.000 0.275 337 L C 0.176 177.018 176.870 -0.046 0.000 0.987 337 L CA -0.749 54.042 54.840 -0.082 0.000 0.828 337 L CB 1.855 43.684 42.059 -0.385 0.000 1.249 337 L HN 0.606 nan 8.230 nan 0.000 0.409 338 R N 1.990 122.463 120.500 -0.045 0.000 3.205 338 R HA -0.229 4.111 4.340 0.000 0.000 0.249 338 R C -0.925 175.407 176.300 0.053 0.000 0.937 338 R CA 0.350 56.284 56.100 -0.276 0.000 0.641 338 R CB -1.051 28.854 30.300 -0.659 0.000 1.114 338 R HN 0.799 nan 8.270 nan 0.000 0.451 339 N N 0.416 119.337 118.700 0.369 0.000 2.314 339 N HA 0.393 5.133 4.740 0.000 0.000 0.304 339 N C -1.355 174.435 175.510 0.467 0.000 1.073 339 N CA -0.831 52.434 53.050 0.357 0.000 0.822 339 N CB 1.458 40.069 38.487 0.206 0.000 1.280 339 N HN 0.271 nan 8.380 nan 0.000 0.489 340 N N 0.395 119.274 118.700 0.299 0.000 2.533 340 N HA 0.287 5.027 4.740 0.000 0.000 0.289 340 N C 0.167 175.654 175.510 -0.040 0.000 1.103 340 N CA -0.456 52.655 53.050 0.101 0.000 0.877 340 N CB 1.394 39.783 38.487 -0.163 0.000 1.419 340 N HN 0.647 nan 8.380 nan 0.000 0.517 341 G N 1.124 109.877 108.800 -0.077 0.000 2.848 341 G HA2 0.350 4.311 3.960 0.000 0.000 0.208 341 G HA3 0.350 4.311 3.960 0.000 0.000 0.208 341 G C 0.788 175.621 174.900 -0.112 0.000 1.152 341 G CA 0.442 45.461 45.100 -0.135 0.000 0.789 341 G HN 1.015 nan 8.290 nan 0.000 0.531 342 G N -0.619 108.093 108.800 -0.148 0.000 2.796 342 G HA2 -0.214 3.746 3.960 0.000 0.000 0.226 342 G HA3 -0.214 3.746 3.960 0.000 0.000 0.226 342 G C 0.452 175.287 174.900 -0.109 0.000 1.381 342 G CA -0.134 44.809 45.100 -0.263 0.000 0.867 342 G HN 0.119 nan 8.290 nan 0.000 0.552 343 F N 1.245 121.172 119.950 -0.038 0.000 2.202 343 F HA -0.019 4.508 4.527 0.000 0.000 0.301 343 F C 2.764 178.553 175.800 -0.019 0.000 1.082 343 F CA 2.011 59.993 58.000 -0.028 0.000 1.313 343 F CB -0.448 38.536 39.000 -0.027 0.000 1.024 343 F HN 0.674 nan 8.300 nan 0.000 0.495 344 E N 0.632 120.914 120.200 0.137 0.000 2.516 344 E HA -0.172 4.178 4.350 0.000 0.000 0.199 344 E C 0.042 176.674 176.600 0.054 0.000 1.069 344 E CA 0.240 56.693 56.400 0.088 0.000 0.876 344 E CB -0.400 29.343 29.700 0.070 0.000 0.843 344 E HN 0.225 nan 8.360 nan 0.000 0.530 345 R N 1.427 121.944 120.500 0.029 0.000 3.264 345 R HA -0.160 4.180 4.340 0.000 0.000 0.251 345 R C -0.754 175.514 176.300 -0.054 0.000 0.971 345 R CA 0.948 57.034 56.100 -0.023 0.000 0.658 345 R CB -2.911 27.383 30.300 -0.010 0.000 1.095 345 R HN 0.255 nan 8.270 nan 0.000 0.443 346 D N 0.785 121.147 120.400 -0.063 0.000 2.517 346 D HA 0.478 5.118 4.640 0.000 0.000 0.220 346 D C 0.665 176.706 176.300 -0.432 0.000 1.158 346 D CA 1.264 55.236 54.000 -0.048 0.000 0.992 346 D CB 0.222 41.063 40.800 0.068 0.000 1.058 346 D HN 0.604 nan 8.370 nan 0.000 0.516 347 G N 0.360 108.612 108.800 -0.914 0.000 2.345 347 G HA2 0.537 4.497 3.960 0.000 0.000 0.310 347 G HA3 0.537 4.497 3.960 0.000 0.000 0.310 347 G C -0.213 174.060 174.900 -1.045 0.000 1.476 347 G CA -0.068 44.189 45.100 -1.406 0.000 0.978 347 G HN 0.776 nan 8.290 nan 0.000 0.656 348 G N -2.154 106.093 108.800 -0.921 0.000 2.293 348 G HA2 0.496 4.456 3.960 0.000 0.000 0.282 348 G HA3 0.496 4.456 3.960 0.000 0.000 0.282 348 G C -1.420 173.329 174.900 -0.251 0.000 1.299 348 G CA 0.438 45.044 45.100 -0.823 0.000 1.018 348 G HN 1.835 nan 8.290 nan 0.000 0.478 349 V N 0.740 120.500 119.914 -0.257 0.000 2.444 349 V HA 0.735 4.855 4.120 0.000 0.000 0.294 349 V C -0.089 176.027 176.094 0.036 0.000 1.022 349 V CA -0.418 61.867 62.300 -0.025 0.000 0.850 349 V CB 1.235 33.033 31.823 -0.042 0.000 0.992 349 V HN 0.690 nan 8.190 nan 0.000 0.426 350 I N 3.136 123.770 120.570 0.107 0.000 2.534 350 I HA 0.627 4.797 4.170 0.000 0.000 0.288 350 I C 0.932 177.164 176.117 0.192 0.000 1.077 350 I CA -0.479 60.901 61.300 0.133 0.000 1.051 350 I CB 2.067 40.119 38.000 0.087 0.000 1.234 350 I HN 0.801 nan 8.210 nan 0.000 0.425 351 G N 4.876 113.809 108.800 0.223 0.000 2.179 351 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 351 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 351 G C -0.087 175.019 174.900 0.342 0.000 1.010 351 G CA 0.669 45.910 45.100 0.235 0.000 0.736 351 G HN 0.701 nan 8.290 nan 0.000 0.513 352 F N 0.299 120.371 119.950 0.203 0.000 2.457 352 F HA 0.839 5.366 4.527 0.000 0.000 0.330 352 F C 0.052 175.988 175.800 0.227 0.000 1.069 352 F CA -0.639 57.506 58.000 0.241 0.000 1.009 352 F CB 1.875 41.057 39.000 0.304 0.000 1.276 352 F HN 0.038 nan 8.300 nan 0.000 0.492 353 T N 1.885 116.235 114.554 -0.340 0.000 2.848 353 T HA 0.359 4.709 4.350 0.000 0.000 0.285 353 T C -1.188 173.100 174.700 -0.687 0.000 0.995 353 T CA -0.688 61.154 62.100 -0.431 0.000 0.970 353 T CB 1.408 70.200 68.868 -0.127 0.000 0.976 353 T HN 0.712 nan 8.240 nan 0.000 0.441 354 S N 2.884 118.205 115.700 -0.631 0.000 2.502 354 S HA 0.672 5.142 4.470 0.000 0.000 0.304 354 S C -1.515 173.029 174.600 -0.094 0.000 1.097 354 S CA -0.680 57.301 58.200 -0.365 0.000 1.045 354 S CB 0.691 63.676 63.200 -0.358 0.000 1.019 354 S HN 0.701 nan 8.310 nan 0.000 0.481 355 Y N 4.255 124.460 120.300 -0.159 0.000 2.376 355 Y HA 0.577 5.128 4.550 0.000 0.000 0.340 355 Y C 0.327 176.115 175.900 -0.187 0.000 0.965 355 Y CA -0.657 57.350 58.100 -0.155 0.000 1.078 355 Y CB 1.047 39.385 38.460 -0.203 0.000 1.193 355 Y HN 0.918 nan 8.280 nan 0.000 0.452 356 R N 3.272 123.234 120.500 -0.896 0.000 3.322 356 R HA -0.204 4.136 4.340 0.000 0.000 0.253 356 R C -1.221 174.913 176.300 -0.278 0.000 0.987 356 R CA 0.683 56.321 56.100 -0.770 0.000 0.666 356 R CB -1.709 27.680 30.300 -1.517 0.000 1.072 356 R HN 0.803 nan 8.270 nan 0.000 0.447 357 A N 0.003 122.738 122.820 -0.141 0.000 2.477 357 A HA 0.454 4.774 4.320 0.000 0.000 0.246 357 A C 1.729 179.257 177.584 -0.092 0.000 1.078 357 A CA 0.204 52.196 52.037 -0.074 0.000 0.770 357 A CB 0.344 19.313 19.000 -0.052 0.000 1.011 357 A HN 0.643 nan 8.150 nan 0.000 0.494 358 G N 0.616 109.279 108.800 -0.229 0.000 2.448 358 G HA2 -0.066 3.894 3.960 0.000 0.000 0.219 358 G HA3 -0.066 3.894 3.960 0.000 0.000 0.219 358 G C 0.942 175.744 174.900 -0.163 0.000 1.127 358 G CA 1.347 46.119 45.100 -0.547 0.000 0.766 358 G HN 0.862 nan 8.290 nan 0.000 0.552 359 E N -1.271 118.863 120.200 -0.109 0.000 3.419 359 E HA 0.347 4.697 4.350 0.000 0.000 0.273 359 E C -0.107 176.488 176.600 -0.008 0.000 0.962 359 E CA -0.343 55.985 56.400 -0.120 0.000 1.015 359 E CB 0.560 30.031 29.700 -0.380 0.000 2.979 359 E HN 0.198 nan 8.360 nan 0.000 0.568 360 S N -0.947 114.703 115.700 -0.084 0.000 2.648 360 S HA 0.443 4.913 4.470 0.000 0.000 0.305 360 S C 0.582 175.137 174.600 -0.074 0.000 1.094 360 S CA -0.305 57.859 58.200 -0.060 0.000 0.983 360 S CB 1.576 64.724 63.200 -0.088 0.000 1.101 360 S HN 0.565 nan 8.310 nan 0.000 0.514 361 G N 0.535 109.262 108.800 -0.122 0.000 2.414 361 G HA2 0.081 4.041 3.960 0.000 0.000 0.215 361 G HA3 0.081 4.041 3.960 0.000 0.000 0.215 361 G C 0.057 174.952 174.900 -0.009 0.000 1.188 361 G CA 0.750 45.787 45.100 -0.106 0.000 0.783 361 G HN 0.521 nan 8.290 nan 0.000 0.537 362 V N -0.205 119.623 119.914 -0.144 0.000 2.709 362 V HA 0.581 4.701 4.120 0.000 0.000 0.308 362 V C -0.620 175.456 176.094 -0.031 0.000 1.062 362 V CA -0.947 61.336 62.300 -0.029 0.000 0.901 362 V CB 2.105 33.958 31.823 0.049 0.000 1.003 362 V HN 0.286 nan 8.190 nan 0.000 0.425 363 K N 2.576 123.008 120.400 0.054 0.000 2.541 363 K HA 0.582 4.902 4.320 0.000 0.000 0.250 363 K C -0.625 176.097 176.600 0.205 0.000 0.950 363 K CA -0.380 55.930 56.287 0.038 0.000 0.805 363 K CB 1.908 34.389 32.500 -0.030 0.000 1.166 363 K HN 0.846 nan 8.250 nan 0.000 0.430 364 T N 0.765 115.387 114.554 0.113 0.000 2.733 364 T HA 0.320 4.670 4.350 0.000 0.000 0.294 364 T C -0.052 174.793 174.700 0.243 0.000 0.956 364 T CA -0.699 61.541 62.100 0.232 0.000 0.987 364 T CB 0.101 69.021 68.868 0.086 0.000 0.920 364 T HN 0.369 nan 8.240 nan 0.000 0.470 365 W N 2.584 123.915 121.300 0.052 0.000 2.187 365 W HA 0.368 5.028 4.660 0.000 0.000 0.348 365 W C 0.594 177.123 176.519 0.017 0.000 1.282 365 W CA -0.000 57.353 57.345 0.014 0.000 1.271 365 W CB 0.158 29.625 29.460 0.011 0.000 1.170 365 W HN 0.653 nan 8.180 nan 0.000 0.583 366 Q N 1.107 120.980 119.800 0.122 0.000 2.387 366 Q HA 0.674 5.014 4.340 0.000 0.000 0.273 366 Q C 0.412 176.470 176.000 0.097 0.000 1.089 366 Q CA -0.128 55.724 55.803 0.080 0.000 0.824 366 Q CB 2.002 30.740 28.738 -0.001 0.000 1.367 366 Q HN 0.759 nan 8.270 nan 0.000 0.443 367 G N 0.368 109.223 108.800 0.093 0.000 2.693 367 G HA2 -0.214 3.747 3.960 0.000 0.000 0.226 367 G HA3 -0.214 3.747 3.960 0.000 0.000 0.226 367 G C -0.770 174.194 174.900 0.107 0.000 1.354 367 G CA -0.512 44.638 45.100 0.084 0.000 0.873 367 G HN 0.596 nan 8.290 nan 0.000 0.562 368 T N 0.238 114.842 114.554 0.083 0.000 2.806 368 T HA 0.527 4.877 4.350 0.000 0.000 0.290 368 T C 0.116 174.865 174.700 0.082 0.000 0.966 368 T CA -0.124 62.019 62.100 0.071 0.000 1.060 368 T CB 1.623 70.522 68.868 0.051 0.000 0.927 368 T HN 1.006 nan 8.240 nan 0.000 0.485 369 V N 3.778 123.731 119.914 0.065 0.000 2.376 369 V HA 0.671 4.791 4.120 0.000 0.000 0.287 369 V C 0.920 177.017 176.094 0.005 0.000 1.015 369 V CA 0.378 62.714 62.300 0.060 0.000 0.834 369 V CB 0.492 32.345 31.823 0.050 0.000 1.001 369 V HN 1.245 nan 8.190 nan 0.000 0.428 370 G N 5.200 114.007 108.800 0.011 0.000 2.552 370 G HA2 -0.282 3.678 3.960 0.000 0.000 0.267 370 G HA3 -0.282 3.678 3.960 0.000 0.000 0.267 370 G C 0.858 175.758 174.900 -0.001 0.000 1.174 370 G CA 0.558 45.655 45.100 -0.005 0.000 0.955 370 G HN 1.064 nan 8.290 nan 0.000 0.546 371 S N 0.169 115.862 115.700 -0.011 0.000 2.650 371 S HA 0.563 5.033 4.470 0.000 0.000 0.240 371 S C 0.492 175.086 174.600 -0.010 0.000 1.007 371 S CA 1.408 59.605 58.200 -0.005 0.000 0.984 371 S CB -0.116 63.079 63.200 -0.007 0.000 0.910 371 S HN 1.141 nan 8.310 nan 0.000 0.509 372 T N -0.107 114.433 114.554 -0.023 0.000 2.804 372 T HA 0.475 4.826 4.350 0.000 0.000 0.290 372 T C -0.688 173.995 174.700 -0.028 0.000 1.099 372 T CA -0.281 61.797 62.100 -0.038 0.000 1.011 372 T CB 1.751 70.564 68.868 -0.092 0.000 1.291 372 T HN 0.081 nan 8.240 nan 0.000 0.523 373 T N 0.606 115.136 114.554 -0.039 0.000 2.897 373 T HA 0.396 4.746 4.350 0.000 0.000 0.294 373 T C 1.148 175.804 174.700 -0.072 0.000 1.004 373 T CA 0.180 62.283 62.100 0.005 0.000 1.106 373 T CB 0.458 69.391 68.868 0.108 0.000 0.949 373 T HN 0.641 nan 8.240 nan 0.000 0.520 374 S N 3.912 119.631 115.700 0.031 0.000 2.539 374 S HA 0.296 4.766 4.470 0.000 0.000 0.221 374 S C 0.676 175.356 174.600 0.133 0.000 0.987 374 S CA -0.685 57.534 58.200 0.032 0.000 0.929 374 S CB 0.016 63.307 63.200 0.153 0.000 0.832 374 S HN 0.724 nan 8.310 nan 0.000 0.492 375 R N 1.373 121.984 120.500 0.184 0.000 2.863 375 R HA 0.389 4.730 4.340 0.000 0.000 0.273 375 R C -0.754 175.773 176.300 0.379 0.000 1.057 375 R CA 0.157 56.409 56.100 0.254 0.000 1.191 375 R CB 0.068 30.514 30.300 0.244 0.000 1.104 375 R HN 0.386 nan 8.270 nan 0.000 0.519 376 N N -0.556 118.297 118.700 0.254 0.000 2.242 376 N HA 0.387 5.127 4.740 0.000 0.000 0.292 376 N C -1.697 173.880 175.510 0.111 0.000 1.125 376 N CA -0.585 52.676 53.050 0.352 0.000 0.783 376 N CB 1.526 40.194 38.487 0.300 0.000 1.558 376 N HN 0.353 nan 8.380 nan 0.000 0.472 377 Y N -0.153 120.287 120.300 0.234 0.000 2.581 377 Y HA 0.425 4.975 4.550 0.000 0.000 0.345 377 Y C -0.068 175.865 175.900 0.054 0.000 1.036 377 Y CA -0.982 57.137 58.100 0.032 0.000 1.042 377 Y CB 1.411 39.805 38.460 -0.110 0.000 1.289 377 Y HN 0.469 nan 8.280 nan 0.000 0.471 378 N N 1.027 119.828 118.700 0.167 0.000 2.714 378 N HA -0.202 4.538 4.740 0.000 0.000 0.252 378 N C -1.352 174.198 175.510 0.066 0.000 1.014 378 N CA 0.870 53.996 53.050 0.127 0.000 0.735 378 N CB -1.076 37.449 38.487 0.063 0.000 0.924 378 N HN 0.502 nan 8.380 nan 0.000 0.540 379 L N 0.021 121.337 121.223 0.154 0.000 2.313 379 L HA 0.389 4.730 4.340 0.000 0.000 0.268 379 L C 0.760 177.331 176.870 -0.499 0.000 1.010 379 L CA -0.789 53.840 54.840 -0.352 0.000 0.814 379 L CB 1.366 42.999 42.059 -0.710 0.000 1.304 379 L HN -0.007 nan 8.230 nan 0.000 0.441 380 Q N 0.836 120.196 119.800 -0.733 0.000 2.274 380 Q HA 0.548 4.888 4.340 0.000 0.000 0.260 380 Q C -1.700 173.702 176.000 -0.996 0.000 0.974 380 Q CA -0.355 55.117 55.803 -0.551 0.000 0.876 380 Q CB 2.276 30.865 28.738 -0.248 0.000 1.297 380 Q HN 0.334 nan 8.270 nan 0.000 0.446 381 F N 1.688 121.595 119.950 -0.071 0.000 2.902 381 F HA 0.463 4.990 4.527 0.000 0.000 0.368 381 F C -0.224 175.550 175.800 -0.043 0.000 1.202 381 F CA -0.626 57.339 58.000 -0.058 0.000 1.109 381 F CB 1.216 40.163 39.000 -0.088 0.000 1.418 381 F HN 0.243 nan 8.300 nan 0.000 0.527 382 R N 0.759 121.318 120.500 0.099 0.000 2.799 382 R HA 0.373 4.713 4.340 0.000 0.000 0.270 382 R C -1.071 175.302 176.300 0.122 0.000 1.010 382 R CA -1.261 54.884 56.100 0.075 0.000 0.916 382 R CB 1.693 32.016 30.300 0.039 0.000 1.228 382 R HN 0.418 nan 8.270 nan 0.000 0.469 383 D N 0.471 120.930 120.400 0.098 0.000 2.702 383 D HA -0.155 4.485 4.640 0.000 0.000 0.233 383 D C -0.888 175.534 176.300 0.203 0.000 1.164 383 D CA 1.226 55.298 54.000 0.121 0.000 0.638 383 D CB -0.821 40.038 40.800 0.098 0.000 1.041 383 D HN 0.351 nan 8.370 nan 0.000 0.422 384 S N -1.033 114.835 115.700 0.280 0.000 2.600 384 S HA 0.752 5.222 4.470 0.000 0.000 0.300 384 S C 0.012 174.873 174.600 0.436 0.000 1.087 384 S CA -0.768 57.708 58.200 0.459 0.000 0.965 384 S CB 3.090 66.736 63.200 0.744 0.000 1.089 384 S HN 0.022 nan 8.310 nan 0.000 0.496 385 V N 2.072 122.202 119.914 0.359 0.000 2.588 385 V HA 0.586 4.707 4.120 0.000 0.000 0.304 385 V C -0.980 175.178 176.094 0.107 0.000 1.042 385 V CA -0.591 61.844 62.300 0.225 0.000 0.877 385 V CB 1.834 33.722 31.823 0.109 0.000 0.996 385 V HN 0.659 nan 8.190 nan 0.000 0.425 386 V N 6.263 126.233 119.914 0.094 0.000 2.483 386 V HA 0.590 4.711 4.120 0.000 0.000 0.297 386 V C -0.416 175.650 176.094 -0.047 0.000 1.027 386 V CA -0.462 61.800 62.300 -0.064 0.000 0.855 386 V CB 1.720 33.400 31.823 -0.237 0.000 0.995 386 V HN 0.806 nan 8.190 nan 0.000 0.424 387 I N 1.470 122.006 120.570 -0.056 0.000 2.545 387 I HA 0.633 4.803 4.170 0.000 0.000 0.292 387 I C -0.347 175.727 176.117 -0.071 0.000 1.040 387 I CA -1.009 60.209 61.300 -0.137 0.000 1.068 387 I CB 1.675 39.648 38.000 -0.044 0.000 1.251 387 I HN 0.679 nan 8.210 nan 0.000 0.424 388 Y N 2.160 122.516 120.300 0.093 0.000 3.305 388 Y HA -0.142 4.409 4.550 0.000 0.000 0.212 388 Y C -2.162 173.864 175.900 0.211 0.000 1.248 388 Y CA -0.151 58.036 58.100 0.146 0.000 1.359 388 Y CB -1.934 36.406 38.460 -0.201 0.000 1.407 388 Y HN 0.543 nan 8.280 nan 0.000 0.572 389 P HA 0.158 nan 4.420 nan 0.000 0.278 389 P C 0.963 178.364 177.300 0.169 0.000 1.238 389 P CA -0.151 63.031 63.100 0.136 0.000 0.794 389 P CB 2.048 33.767 31.700 0.032 0.000 0.955 390 V N 1.013 121.017 119.914 0.149 0.000 2.515 390 V HA -0.147 3.973 4.120 0.000 0.000 0.250 390 V C 1.353 177.322 176.094 -0.208 0.000 1.058 390 V CA 1.796 64.061 62.300 -0.058 0.000 1.064 390 V CB -0.968 30.963 31.823 0.180 0.000 0.675 390 V HN 0.580 nan 8.190 nan 0.000 0.461 391 W N -0.704 120.484 121.300 -0.188 0.000 4.170 391 W HA 0.332 4.992 4.660 0.000 0.000 0.499 391 W C 0.324 176.751 176.519 -0.152 0.000 3.125 391 W CA -0.070 57.156 57.345 -0.199 0.000 1.311 391 W CB -0.566 28.777 29.460 -0.193 0.000 2.212 391 W HN -0.045 nan 8.180 nan 0.000 0.427 392 D N -0.781 119.715 120.400 0.159 0.000 2.326 392 D HA 0.334 4.974 4.640 0.000 0.000 0.248 392 D C 1.074 177.375 176.300 0.002 0.000 1.001 392 D CA -0.165 53.870 54.000 0.058 0.000 0.961 392 D CB 1.171 41.999 40.800 0.046 0.000 1.183 392 D HN 0.261 nan 8.370 nan 0.000 0.502 393 G N -0.078 108.736 108.800 0.024 0.000 2.454 393 G HA2 -0.047 3.913 3.960 0.000 0.000 0.214 393 G HA3 -0.047 3.913 3.960 0.000 0.000 0.214 393 G C -0.034 174.680 174.900 -0.310 0.000 1.217 393 G CA 0.531 45.592 45.100 -0.065 0.000 0.799 393 G HN 0.367 nan 8.290 nan 0.000 0.538 394 F N 0.100 120.081 119.950 0.051 0.000 2.518 394 F HA 0.420 4.947 4.527 0.000 0.000 0.323 394 F C -1.108 174.561 175.800 -0.217 0.000 1.129 394 F CA -1.166 56.798 58.000 -0.060 0.000 0.920 394 F CB 2.438 41.439 39.000 0.002 0.000 1.160 394 F HN -0.066 nan 8.300 nan 0.000 0.440 395 D N 4.784 125.135 120.400 -0.082 0.000 2.462 395 D HA 0.319 4.959 4.640 0.000 0.000 0.249 395 D C -0.186 176.000 176.300 -0.190 0.000 1.117 395 D CA -0.096 53.818 54.000 -0.143 0.000 0.900 395 D CB 0.604 41.327 40.800 -0.128 0.000 1.039 395 D HN 0.547 nan 8.370 nan 0.000 0.516 396 L N 2.230 123.292 121.223 -0.268 0.000 2.791 396 L HA 0.422 4.762 4.340 0.000 0.000 0.239 396 L C 1.387 178.196 176.870 -0.103 0.000 1.203 396 L CA -0.648 54.025 54.840 -0.277 0.000 1.002 396 L CB 0.500 42.306 42.059 -0.421 0.000 1.295 396 L HN 0.270 nan 8.230 nan 0.000 0.504 397 G N -0.451 108.306 108.800 -0.073 0.000 2.572 397 G HA2 0.417 4.377 3.960 0.000 0.000 0.261 397 G HA3 0.417 4.377 3.960 0.000 0.000 0.261 397 G C 0.588 175.507 174.900 0.030 0.000 1.197 397 G CA 0.439 45.541 45.100 0.003 0.000 0.870 397 G HN 0.237 nan 8.290 nan 0.000 0.548 398 A N -0.365 122.487 122.820 0.054 0.000 2.066 398 A HA 0.351 4.671 4.320 0.000 0.000 0.198 398 A C 0.577 178.198 177.584 0.060 0.000 1.405 398 A CA 0.223 52.286 52.037 0.043 0.000 0.973 398 A CB 0.556 19.538 19.000 -0.030 0.000 1.026 398 A HN 0.507 nan 8.150 nan 0.000 0.474 399 D N 0.991 121.438 120.400 0.078 0.000 2.181 399 D HA 0.489 5.129 4.640 0.000 0.000 0.248 399 D C 0.073 176.420 176.300 0.078 0.000 1.020 399 D CA 0.282 54.290 54.000 0.014 0.000 0.891 399 D CB 1.773 42.460 40.800 -0.189 0.000 1.187 399 D HN 0.332 nan 8.370 nan 0.000 0.443 408 R N 1.737 122.287 120.500 0.084 0.000 2.564 408 R HA 0.306 4.646 4.340 0.000 0.000 0.282 408 R C -2.703 173.655 176.300 0.098 0.000 1.573 408 R CA -1.393 54.770 56.100 0.105 0.000 1.588 408 R CB 1.269 31.662 30.300 0.156 0.000 1.154 408 R HN -0.005 nan 8.270 nan 0.000 0.606 409 P HA -0.053 nan 4.420 nan 0.000 0.264 409 P C 0.795 178.134 177.300 0.066 0.000 1.193 409 P CA 1.001 64.136 63.100 0.058 0.000 0.763 409 P CB 0.927 32.651 31.700 0.039 0.000 0.810 410 G N 1.463 110.303 108.800 0.067 0.000 2.184 410 G HA2 -0.198 3.762 3.960 0.000 0.000 0.264 410 G HA3 -0.198 3.762 3.960 0.000 0.000 0.264 410 G C 0.044 175.039 174.900 0.157 0.000 0.975 410 G CA 0.393 45.543 45.100 0.084 0.000 0.642 410 G HN 0.646 nan 8.290 nan 0.000 0.536 411 D N -1.686 118.798 120.400 0.140 0.000 2.781 411 D HA 0.492 5.132 4.640 0.000 0.000 0.295 411 D C -0.155 176.195 176.300 0.083 0.000 1.143 411 D CA -0.784 53.305 54.000 0.149 0.000 1.076 411 D CB 0.702 41.675 40.800 0.288 0.000 1.444 411 D HN 0.016 nan 8.370 nan 0.000 0.567 412 Y N 1.031 121.468 120.300 0.229 0.000 2.610 412 Y HA 0.153 4.703 4.550 0.000 0.000 0.332 412 Y C -1.310 174.697 175.900 0.178 0.000 1.201 412 Y CA -0.885 57.351 58.100 0.227 0.000 1.465 412 Y CB 0.378 39.092 38.460 0.424 0.000 1.283 412 Y HN 0.015 nan 8.280 nan 0.000 0.563 413 P HA -0.014 nan 4.420 nan 0.000 0.274 413 P C 0.600 177.988 177.300 0.147 0.000 1.231 413 P CA -0.186 63.013 63.100 0.164 0.000 0.790 413 P CB 1.169 32.930 31.700 0.101 0.000 0.951 414 I N 2.031 122.664 120.570 0.106 0.000 2.530 414 I HA -0.177 3.993 4.170 0.000 0.000 0.257 414 I C 2.210 178.352 176.117 0.042 0.000 1.179 414 I CA 2.087 63.434 61.300 0.080 0.000 1.440 414 I CB -1.677 36.354 38.000 0.052 0.000 1.087 414 I HN 0.454 nan 8.210 nan 0.000 0.440 415 T N -2.322 112.246 114.554 0.023 0.000 2.951 415 T HA -0.183 4.168 4.350 0.000 0.000 0.268 415 T C 1.741 176.402 174.700 -0.065 0.000 1.073 415 T CA 0.939 63.032 62.100 -0.011 0.000 1.134 415 T CB -0.101 68.763 68.868 -0.008 0.000 0.884 415 T HN 0.391 nan 8.240 nan 0.000 0.479 416 Q N -0.302 119.440 119.800 -0.097 0.000 2.061 416 Q HA 0.114 4.454 4.340 0.000 0.000 0.195 416 Q C -0.523 175.186 176.000 -0.485 0.000 0.967 416 Q CA 0.599 56.211 55.803 -0.319 0.000 0.829 416 Q CB 0.341 28.873 28.738 -0.343 0.000 0.900 416 Q HN 0.634 nan 8.270 nan 0.000 0.450 417 Y N 0.426 120.722 120.300 -0.007 0.000 2.326 417 Y HA 0.438 4.988 4.550 0.000 0.000 0.329 417 Y C -2.237 173.668 175.900 0.009 0.000 0.973 417 Y CA -3.147 54.941 58.100 -0.021 0.000 1.162 417 Y CB 1.496 39.924 38.460 -0.053 0.000 1.147 417 Y HN 0.175 nan 8.280 nan 0.000 0.456 418 P HA -0.018 nan 4.420 nan 0.000 0.271 418 P C -0.388 176.947 177.300 0.058 0.000 1.244 418 P CA -0.441 62.702 63.100 0.071 0.000 0.793 418 P CB 0.740 32.465 31.700 0.043 0.000 0.984 419 L N 3.128 124.344 121.223 -0.011 0.000 2.525 419 L HA -0.047 4.293 4.340 0.000 0.000 0.278 419 L C 0.909 177.716 176.870 -0.105 0.000 1.218 419 L CA 1.007 55.758 54.840 -0.148 0.000 0.878 419 L CB -0.856 41.062 42.059 -0.236 0.000 1.127 419 L HN 0.514 nan 8.230 nan 0.000 0.492 420 H N 2.128 121.229 119.070 0.051 0.000 3.211 420 H HA -0.192 4.364 4.556 0.000 0.000 0.240 420 H C 0.222 175.569 175.328 0.032 0.000 1.148 420 H CA 1.347 57.417 56.048 0.037 0.000 1.160 420 H CB -1.173 28.610 29.762 0.036 0.000 1.232 420 H HN 0.783 nan 8.280 nan 0.000 0.321 421 Q N 0.290 120.156 119.800 0.110 0.000 2.141 421 Q HA 0.335 4.676 4.340 0.000 0.000 0.248 421 Q C 0.379 176.373 176.000 -0.010 0.000 0.834 421 Q CA -0.209 55.648 55.803 0.091 0.000 1.096 421 Q CB 1.074 29.892 28.738 0.133 0.000 1.189 421 Q HN 0.269 nan 8.270 nan 0.000 0.471 422 L N 3.000 124.179 121.223 -0.073 0.000 2.439 422 L HA 0.179 4.519 4.340 0.000 0.000 0.269 422 L C -1.723 174.958 176.870 -0.316 0.000 1.179 422 L CA -1.535 53.145 54.840 -0.267 0.000 0.828 422 L CB 0.342 42.355 42.059 -0.076 0.000 1.106 422 L HN -0.049 nan 8.230 nan 0.000 0.467 423 P HA 0.103 nan 4.420 nan 0.000 0.225 423 P C 0.796 178.056 177.300 -0.067 0.000 1.813 423 P CA -0.098 62.840 63.100 -0.270 0.000 1.013 423 P CB 0.156 31.633 31.700 -0.372 0.000 1.961 424 L N 0.960 122.070 121.223 -0.189 0.000 2.079 424 L HA -0.206 4.134 4.340 0.000 0.000 0.210 424 L C 0.848 177.508 176.870 -0.350 0.000 1.081 424 L CA 1.138 55.734 54.840 -0.406 0.000 0.752 424 L CB -1.317 40.384 42.059 -0.596 0.000 0.896 424 L HN 0.256 nan 8.230 nan 0.000 0.433 425 N N -1.800 116.788 118.700 -0.188 0.000 2.725 425 N HA -0.182 4.558 4.740 0.000 0.000 0.249 425 N C -0.260 175.247 175.510 -0.004 0.000 1.103 425 N CA 0.218 53.234 53.050 -0.056 0.000 0.707 425 N CB -0.880 37.621 38.487 0.024 0.000 1.043 425 N HN 0.391 nan 8.380 nan 0.000 0.553 426 H N 0.167 119.289 119.070 0.087 0.000 2.690 426 H HA 0.235 4.791 4.556 0.000 0.000 0.365 426 H C 0.285 175.668 175.328 0.091 0.000 1.142 426 H CA -0.059 56.056 56.048 0.112 0.000 1.417 426 H CB 0.708 30.624 29.762 0.257 0.000 1.446 426 H HN 0.103 nan 8.280 nan 0.000 0.599 427 L N 4.117 125.448 121.223 0.180 0.000 2.264 427 L HA 0.330 4.670 4.340 0.000 0.000 0.287 427 L C -0.735 176.204 176.870 0.115 0.000 1.039 427 L CA 0.034 54.931 54.840 0.095 0.000 0.829 427 L CB -0.388 41.685 42.059 0.023 0.000 1.211 427 L HN 0.399 nan 8.230 nan 0.000 0.427 428 I N 4.610 125.261 120.570 0.136 0.000 2.410 428 I HA 0.484 4.654 4.170 0.000 0.000 0.286 428 I C -1.024 175.113 176.117 0.033 0.000 1.009 428 I CA -0.435 60.943 61.300 0.131 0.000 1.111 428 I CB 1.825 39.951 38.000 0.211 0.000 1.262 428 I HN 0.556 nan 8.210 nan 0.000 0.443 429 D N 4.726 125.125 120.400 -0.001 0.000 2.803 429 D HA 0.261 4.901 4.640 0.000 0.000 0.218 429 D C -0.544 175.735 176.300 -0.035 0.000 1.245 429 D CA -0.360 53.623 54.000 -0.028 0.000 0.821 429 D CB 1.095 41.890 40.800 -0.008 0.000 1.626 429 D HN 0.423 nan 8.370 nan 0.000 0.487 430 N N 1.877 120.549 118.700 -0.047 0.000 2.681 430 N HA -0.154 4.586 4.740 0.000 0.000 0.259 430 N C -1.679 173.823 175.510 -0.015 0.000 1.066 430 N CA 0.822 53.858 53.050 -0.023 0.000 0.717 430 N CB -0.890 37.600 38.487 0.007 0.000 0.885 430 N HN 0.469 nan 8.380 nan 0.000 0.547 431 L N 0.583 121.764 121.223 -0.071 0.000 2.346 431 L HA 0.722 5.062 4.340 0.000 0.000 0.274 431 L C -0.134 176.755 176.870 0.032 0.000 1.007 431 L CA -1.223 53.588 54.840 -0.048 0.000 0.818 431 L CB 1.685 43.538 42.059 -0.344 0.000 1.284 431 L HN 0.207 nan 8.230 nan 0.000 0.424 432 L N 3.170 124.491 121.223 0.162 0.000 2.385 432 L HA 0.765 5.105 4.340 0.000 0.000 0.273 432 L C -1.179 175.827 176.870 0.226 0.000 0.990 432 L CA -0.331 54.593 54.840 0.141 0.000 0.821 432 L CB 2.090 44.210 42.059 0.100 0.000 1.279 432 L HN 0.284 nan 8.230 nan 0.000 0.412 433 V N 4.888 124.907 119.914 0.175 0.000 2.638 433 V HA 0.728 4.849 4.120 0.000 0.000 0.306 433 V C -0.661 175.461 176.094 0.048 0.000 1.052 433 V CA -0.664 61.732 62.300 0.159 0.000 0.885 433 V CB 1.955 33.923 31.823 0.242 0.000 0.999 433 V HN 0.848 nan 8.190 nan 0.000 0.424 434 R N 2.536 123.009 120.500 -0.046 0.000 2.584 434 R HA 0.623 4.964 4.340 0.000 0.000 0.276 434 R C 0.516 176.617 176.300 -0.332 0.000 1.046 434 R CA 0.464 56.483 56.100 -0.135 0.000 0.906 434 R CB 1.804 32.020 30.300 -0.140 0.000 1.215 434 R HN 1.239 nan 8.270 nan 0.000 0.449 435 G N 1.799 110.475 108.800 -0.207 0.000 2.143 435 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 435 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 435 G C 0.187 175.213 174.900 0.209 0.000 0.991 435 G CA 0.122 45.141 45.100 -0.134 0.000 0.689 435 G HN 0.938 nan 8.290 nan 0.000 0.522 436 A N -0.568 122.310 122.820 0.098 0.000 2.511 436 A HA 0.593 4.913 4.320 0.000 0.000 0.242 436 A C 1.405 178.975 177.584 -0.022 0.000 1.069 436 A CA 0.739 52.828 52.037 0.087 0.000 0.763 436 A CB 0.451 19.468 19.000 0.030 0.000 1.001 436 A HN 1.276 nan 8.150 nan 0.000 0.498 437 L N 2.803 123.819 121.223 -0.345 0.000 2.418 437 L HA 0.247 4.587 4.340 0.000 0.000 0.218 437 L C 1.360 178.049 176.870 -0.301 0.000 1.125 437 L CA 1.957 56.383 54.840 -0.690 0.000 0.835 437 L CB -0.648 40.548 42.059 -1.437 0.000 0.953 437 L HN 0.777 nan 8.230 nan 0.000 0.454 438 G N -1.441 107.213 108.800 -0.242 0.000 3.392 438 G HA2 0.404 4.364 3.960 0.000 0.000 0.188 438 G HA3 0.404 4.364 3.960 0.000 0.000 0.188 438 G C -0.855 174.014 174.900 -0.053 0.000 1.485 438 G CA -0.102 44.889 45.100 -0.181 0.000 0.943 438 G HN -0.126 nan 8.290 nan 0.000 0.627 439 V N 1.188 121.088 119.914 -0.024 0.000 2.509 439 V HA 0.469 4.589 4.120 0.000 0.000 0.284 439 V C 1.645 177.788 176.094 0.082 0.000 1.047 439 V CA 0.375 62.694 62.300 0.031 0.000 0.952 439 V CB 1.071 32.906 31.823 0.021 0.000 0.988 439 V HN 0.799 nan 8.190 nan 0.000 0.469 440 G N 3.642 112.517 108.800 0.126 0.000 2.434 440 G HA2 -0.130 3.830 3.960 0.000 0.000 0.214 440 G HA3 -0.130 3.830 3.960 0.000 0.000 0.214 440 G C 0.118 175.212 174.900 0.324 0.000 1.202 440 G CA 0.854 46.068 45.100 0.190 0.000 0.788 440 G HN 0.498 nan 8.290 nan 0.000 0.539 441 F N 0.665 120.701 119.950 0.143 0.000 2.536 441 F HA 0.652 5.179 4.527 0.000 0.000 0.322 441 F C -0.109 175.770 175.800 0.133 0.000 1.144 441 F CA -0.826 57.273 58.000 0.165 0.000 0.924 441 F CB 1.862 40.931 39.000 0.116 0.000 1.181 441 F HN 0.250 nan 8.300 nan 0.000 0.438 442 G N 6.766 115.301 108.800 -0.442 0.000 2.571 442 G HA2 0.737 4.697 3.960 0.000 0.000 0.304 442 G HA3 0.737 4.697 3.960 0.000 0.000 0.304 442 G C -1.557 173.093 174.900 -0.418 0.000 1.314 442 G CA -0.892 44.052 45.100 -0.261 0.000 0.975 442 G HN 0.931 nan 8.290 nan 0.000 0.485 443 M N 0.368 119.844 119.600 -0.205 0.000 3.069 443 M HA 0.671 5.152 4.480 0.000 0.000 0.274 443 M C -2.269 174.021 176.300 -0.017 0.000 1.146 443 M CA -0.997 54.222 55.300 -0.134 0.000 0.807 443 M CB 2.327 34.833 32.600 -0.156 0.000 1.621 443 M HN 0.574 nan 8.290 nan 0.000 0.521 444 D N -0.544 119.872 120.400 0.027 0.000 2.744 444 D HA 0.933 5.574 4.640 0.000 0.000 0.304 444 D C -0.153 176.185 176.300 0.065 0.000 1.179 444 D CA 0.257 54.293 54.000 0.061 0.000 1.024 444 D CB 1.517 42.404 40.800 0.146 0.000 1.453 444 D HN 1.355 nan 8.370 nan 0.000 0.529 445 G N -0.996 107.848 108.800 0.073 0.000 2.392 445 G HA2 0.317 4.277 3.960 0.000 0.000 0.677 445 G HA3 0.317 4.277 3.960 0.000 0.000 0.677 445 G C -1.623 173.291 174.900 0.023 0.000 1.334 445 G CA -0.560 44.549 45.100 0.016 0.000 0.961 445 G HN 0.644 nan 8.290 nan 0.000 0.616 446 K N -0.486 119.898 120.400 -0.025 0.000 2.375 446 K HA 0.619 4.939 4.320 0.000 0.000 0.249 446 K C 0.920 177.468 176.600 -0.088 0.000 0.942 446 K CA 0.132 56.407 56.287 -0.020 0.000 0.806 446 K CB 1.521 34.043 32.500 0.037 0.000 1.227 446 K HN 2.450 nan 8.250 nan 0.000 0.430 447 G N 3.069 111.789 108.800 -0.134 0.000 2.176 447 G HA2 -0.201 3.759 3.960 0.000 0.000 0.252 447 G HA3 -0.201 3.759 3.960 0.000 0.000 0.252 447 G C -0.033 174.754 174.900 -0.189 0.000 1.024 447 G CA 0.289 45.289 45.100 -0.167 0.000 0.755 447 G HN 0.310 nan 8.290 nan 0.000 0.507 448 M N -0.774 118.684 119.600 -0.236 0.000 2.288 448 M HA 0.563 5.043 4.480 0.000 0.000 0.334 448 M C -0.144 175.904 176.300 -0.420 0.000 1.150 448 M CA -0.579 54.594 55.300 -0.211 0.000 1.118 448 M CB 0.716 33.221 32.600 -0.159 0.000 1.501 448 M HN 0.099 nan 8.290 nan 0.000 0.462 449 Y N 0.347 120.528 120.300 -0.198 0.000 2.326 449 Y HA 0.553 5.103 4.550 0.000 0.000 0.329 449 Y C -0.422 175.361 175.900 -0.195 0.000 0.973 449 Y CA -0.626 57.341 58.100 -0.223 0.000 1.162 449 Y CB 1.773 40.152 38.460 -0.135 0.000 1.147 449 Y HN 0.337 nan 8.280 nan 0.000 0.456 450 V N 3.402 123.216 119.914 -0.167 0.000 2.656 450 V HA 0.752 4.873 4.120 0.000 0.000 0.307 450 V C -0.760 175.317 176.094 -0.029 0.000 1.051 450 V CA -0.740 61.516 62.300 -0.073 0.000 0.893 450 V CB 2.016 33.814 31.823 -0.041 0.000 0.999 450 V HN 0.774 nan 8.190 nan 0.000 0.426 451 S N 2.594 118.280 115.700 -0.024 0.000 2.556 451 S HA 0.593 5.063 4.470 0.000 0.000 0.271 451 S C -0.538 174.029 174.600 -0.055 0.000 1.135 451 S CA -0.863 57.324 58.200 -0.021 0.000 0.858 451 S CB 1.779 64.976 63.200 -0.005 0.000 1.114 451 S HN 0.767 nan 8.310 nan 0.000 0.468 452 N N 0.629 119.303 118.700 -0.045 0.000 2.671 452 N HA -0.109 4.632 4.740 0.000 0.000 0.261 452 N C -1.053 174.401 175.510 -0.093 0.000 1.053 452 N CA 0.717 53.736 53.050 -0.052 0.000 0.732 452 N CB -1.187 37.279 38.487 -0.034 0.000 0.887 452 N HN 0.671 nan 8.380 nan 0.000 0.546 453 I N 0.649 121.140 120.570 -0.131 0.000 2.377 453 I HA 0.317 4.488 4.170 0.000 0.000 0.293 453 I C 0.684 176.735 176.117 -0.110 0.000 0.987 453 I CA -0.148 61.033 61.300 -0.199 0.000 1.185 453 I CB 1.756 39.514 38.000 -0.403 0.000 1.341 453 I HN -0.065 nan 8.210 nan 0.000 0.455 454 T N 5.633 120.148 114.554 -0.065 0.000 2.847 454 T HA 0.586 4.936 4.350 0.000 0.000 0.291 454 T C -0.264 174.445 174.700 0.014 0.000 0.998 454 T CA -0.467 61.621 62.100 -0.019 0.000 0.967 454 T CB 1.898 70.765 68.868 -0.001 0.000 0.954 454 T HN 0.240 nan 8.240 nan 0.000 0.441 455 V N 3.799 123.726 119.914 0.020 0.000 2.531 455 V HA 0.557 4.677 4.120 0.000 0.000 0.301 455 V C -0.367 175.748 176.094 0.036 0.000 1.034 455 V CA -0.828 61.502 62.300 0.051 0.000 0.865 455 V CB 1.883 33.751 31.823 0.075 0.000 0.995 455 V HN 0.864 nan 8.190 nan 0.000 0.424 456 E N 2.257 122.476 120.200 0.032 0.000 2.314 456 E HA 0.446 4.796 4.350 0.000 0.000 0.272 456 E C -1.056 175.558 176.600 0.022 0.000 0.884 456 E CA -0.878 55.536 56.400 0.024 0.000 0.753 456 E CB 1.979 31.690 29.700 0.018 0.000 1.213 456 E HN 0.736 nan 8.360 nan 0.000 0.432 457 D N 1.091 121.509 120.400 0.030 0.000 2.803 457 D HA -0.179 4.461 4.640 0.000 0.000 0.233 457 D C -1.551 174.784 176.300 0.058 0.000 1.182 457 D CA 0.458 54.486 54.000 0.046 0.000 0.726 457 D CB -0.901 39.934 40.800 0.059 0.000 0.987 457 D HN 0.379 nan 8.370 nan 0.000 0.412 458 C N 1.004 120.328 119.300 0.040 0.000 2.411 458 C HA 0.840 5.300 4.460 0.000 0.000 0.330 458 C C 1.891 176.872 174.990 -0.016 0.000 1.224 458 C CA -0.127 58.912 59.018 0.034 0.000 1.770 458 C CB 1.161 28.922 27.740 0.035 0.000 2.297 458 C HN 0.632 nan 8.230 nan 0.000 0.507 459 A N 2.273 125.058 122.820 -0.058 0.000 1.970 459 A HA 0.362 4.682 4.320 0.000 0.000 0.216 459 A C 1.191 178.612 177.584 -0.272 0.000 1.170 459 A CA 1.451 53.346 52.037 -0.236 0.000 0.645 459 A CB -0.486 18.334 19.000 -0.300 0.000 0.816 459 A HN 1.016 nan 8.150 nan 0.000 0.447 460 G N -1.361 107.413 108.800 -0.043 0.000 2.795 460 G HA2 0.453 4.413 3.960 0.000 0.000 0.267 460 G HA3 0.453 4.413 3.960 0.000 0.000 0.267 460 G C -0.244 174.666 174.900 0.017 0.000 1.362 460 G CA -0.028 45.095 45.100 0.038 0.000 1.048 460 G HN 0.188 nan 8.290 nan 0.000 0.547 461 S N -0.798 114.928 115.700 0.043 0.000 2.558 461 S HA 0.246 4.716 4.470 0.000 0.000 0.288 461 S C 1.677 176.334 174.600 0.094 0.000 1.318 461 S CA 0.204 58.456 58.200 0.086 0.000 1.056 461 S CB 1.243 64.548 63.200 0.174 0.000 0.853 461 S HN 0.871 nan 8.310 nan 0.000 0.505 462 G N 1.445 110.299 108.800 0.090 0.000 2.408 462 G HA2 0.310 4.270 3.960 0.000 0.000 0.217 462 G HA3 0.310 4.270 3.960 0.000 0.000 0.217 462 G C 0.213 175.205 174.900 0.155 0.000 1.150 462 G CA 0.643 45.802 45.100 0.099 0.000 0.776 462 G HN 0.997 nan 8.290 nan 0.000 0.542 463 A N -1.346 121.567 122.820 0.155 0.000 2.427 463 A HA 0.640 4.960 4.320 0.000 0.000 0.298 463 A C -2.037 175.671 177.584 0.207 0.000 1.036 463 A CA -0.590 51.564 52.037 0.195 0.000 0.701 463 A CB 1.269 20.341 19.000 0.120 0.000 1.250 463 A HN 0.273 nan 8.150 nan 0.000 0.412 464 Y N 3.074 123.411 120.300 0.063 0.000 2.426 464 Y HA 0.595 5.145 4.550 0.000 0.000 0.325 464 Y C -1.237 174.674 175.900 0.019 0.000 0.989 464 Y CA -0.530 57.616 58.100 0.077 0.000 1.284 464 Y CB 1.163 39.657 38.460 0.057 0.000 1.104 464 Y HN 0.568 nan 8.280 nan 0.000 0.481 465 L N 7.591 128.662 121.223 -0.253 0.000 2.301 465 L HA 0.389 4.730 4.340 0.000 0.000 0.278 465 L C -0.418 176.267 176.870 -0.309 0.000 1.022 465 L CA -0.487 54.215 54.840 -0.229 0.000 0.854 465 L CB 1.233 43.117 42.059 -0.292 0.000 1.226 465 L HN 0.636 nan 8.230 nan 0.000 0.429 466 L N 3.779 124.882 121.223 -0.200 0.000 2.865 466 L HA 0.220 4.560 4.340 0.000 0.000 0.233 466 L C 0.522 177.356 176.870 -0.060 0.000 1.320 466 L CA -0.141 54.577 54.840 -0.204 0.000 1.225 466 L CB -0.516 41.336 42.059 -0.344 0.000 1.542 466 L HN 0.649 nan 8.230 nan 0.000 0.432 467 T N -4.022 110.523 114.554 -0.015 0.000 2.945 467 T HA 0.564 4.914 4.350 0.000 0.000 0.286 467 T C -0.782 173.997 174.700 0.131 0.000 1.025 467 T CA -0.770 61.388 62.100 0.096 0.000 1.039 467 T CB 2.554 71.555 68.868 0.222 0.000 1.068 467 T HN 0.209 nan 8.240 nan 0.000 0.497 468 H N -0.366 118.706 119.070 0.002 0.000 2.806 468 H HA 0.354 4.910 4.556 0.000 0.000 0.367 468 H C -0.442 174.861 175.328 -0.041 0.000 1.136 468 H CA -0.555 55.484 56.048 -0.015 0.000 1.178 468 H CB 1.259 31.019 29.762 -0.003 0.000 1.718 468 H HN 0.950 nan 8.280 nan 0.000 0.540 469 E N 1.552 121.440 120.200 -0.521 0.000 2.269 469 E HA -0.153 4.197 4.350 0.000 0.000 0.223 469 E C -0.779 175.637 176.600 -0.307 0.000 1.244 469 E CA 0.993 57.140 56.400 -0.423 0.000 0.713 469 E CB -1.194 28.240 29.700 -0.444 0.000 1.178 469 E HN 0.458 nan 8.360 nan 0.000 0.370 470 S N -0.420 115.120 115.700 -0.266 0.000 2.600 470 S HA 0.649 5.119 4.470 0.000 0.000 0.300 470 S C -0.185 174.127 174.600 -0.481 0.000 1.087 470 S CA -0.798 57.155 58.200 -0.412 0.000 0.965 470 S CB 2.676 65.666 63.200 -0.350 0.000 1.089 470 S HN 0.101 nan 8.310 nan 0.000 0.496 471 V N 2.313 121.780 119.914 -0.744 0.000 2.495 471 V HA 0.562 4.682 4.120 0.000 0.000 0.298 471 V C -1.488 174.193 176.094 -0.689 0.000 1.031 471 V CA -0.555 61.419 62.300 -0.543 0.000 0.871 471 V CB 1.007 32.545 31.823 -0.475 0.000 0.988 471 V HN 0.785 nan 8.190 nan 0.000 0.432 472 F N 1.759 121.665 119.950 -0.074 0.000 2.477 472 F HA 0.613 5.140 4.527 0.000 0.000 0.335 472 F C 0.508 176.288 175.800 -0.033 0.000 1.130 472 F CA -0.422 57.550 58.000 -0.047 0.000 0.948 472 F CB 2.164 41.132 39.000 -0.053 0.000 1.154 472 F HN 0.339 nan 8.300 nan 0.000 0.439 473 T N 2.447 117.055 114.554 0.090 0.000 2.807 473 T HA 0.269 4.619 4.350 0.000 0.000 0.279 473 T C -0.369 174.353 174.700 0.037 0.000 0.993 473 T CA -0.871 61.262 62.100 0.055 0.000 0.970 473 T CB 1.030 69.921 68.868 0.038 0.000 0.950 473 T HN 0.600 nan 8.240 nan 0.000 0.441 474 N N 2.522 121.237 118.700 0.026 0.000 2.641 474 N HA -0.150 4.590 4.740 0.000 0.000 0.267 474 N C -0.954 174.553 175.510 -0.005 0.000 1.087 474 N CA 0.241 53.295 53.050 0.007 0.000 0.731 474 N CB -1.080 37.406 38.487 -0.001 0.000 0.886 474 N HN 0.477 nan 8.380 nan 0.000 0.547 475 I N 0.442 121.011 120.570 -0.003 0.000 2.412 475 I HA 0.633 4.803 4.170 0.000 0.000 0.296 475 I C 0.694 176.795 176.117 -0.027 0.000 0.987 475 I CA -1.055 60.228 61.300 -0.028 0.000 1.180 475 I CB 1.158 39.142 38.000 -0.028 0.000 1.340 475 I HN 0.421 nan 8.210 nan 0.000 0.455 476 A N 7.755 130.556 122.820 -0.032 0.000 2.340 476 A HA 0.733 5.053 4.320 0.000 0.000 0.297 476 A C -0.790 176.786 177.584 -0.013 0.000 1.195 476 A CA -0.426 51.600 52.037 -0.018 0.000 0.769 476 A CB 0.772 19.765 19.000 -0.012 0.000 1.163 476 A HN 0.467 nan 8.150 nan 0.000 0.472 477 I N 4.963 125.529 120.570 -0.007 0.000 2.405 477 I HA 0.290 4.460 4.170 0.000 0.000 0.280 477 I C -0.765 175.357 176.117 0.009 0.000 1.027 477 I CA -0.355 60.948 61.300 0.005 0.000 1.161 477 I CB 0.888 38.890 38.000 0.003 0.000 1.300 477 I HN 0.405 nan 8.210 nan 0.000 0.463 478 I N 5.366 125.944 120.570 0.013 0.000 2.354 478 I HA 0.275 4.445 4.170 0.000 0.000 0.286 478 I C -0.210 175.917 176.117 0.017 0.000 1.007 478 I CA -0.345 60.963 61.300 0.013 0.000 1.167 478 I CB 0.907 38.914 38.000 0.012 0.000 1.320 478 I HN 0.457 nan 8.210 nan 0.000 0.458 479 D N 3.403 123.811 120.400 0.014 0.000 2.956 479 D HA -0.132 4.508 4.640 0.000 0.000 0.240 479 D C 0.435 176.742 176.300 0.012 0.000 1.141 479 D CA 0.891 54.899 54.000 0.013 0.000 0.820 479 D CB -0.497 40.314 40.800 0.018 0.000 0.988 479 D HN 0.786 nan 8.370 nan 0.000 0.417 480 T N -2.669 111.889 114.554 0.007 0.000 2.927 480 T HA 0.568 4.918 4.350 0.000 0.000 0.286 480 T C 0.653 175.341 174.700 -0.019 0.000 1.040 480 T CA -0.306 61.796 62.100 0.003 0.000 1.010 480 T CB 1.978 70.860 68.868 0.024 0.000 1.177 480 T HN 0.090 nan 8.240 nan 0.000 0.546 481 N N -0.145 118.531 118.700 -0.040 0.000 2.721 481 N HA -0.208 4.533 4.740 0.000 0.000 0.249 481 N C 0.952 176.386 175.510 -0.127 0.000 1.072 481 N CA 1.311 54.313 53.050 -0.079 0.000 0.710 481 N CB -1.514 36.956 38.487 -0.029 0.000 0.993 481 N HN 0.994 nan 8.380 nan 0.000 0.547 482 T N -3.555 110.916 114.554 -0.138 0.000 2.962 482 T HA -0.086 4.264 4.350 0.000 0.000 0.270 482 T C 1.192 175.764 174.700 -0.213 0.000 1.088 482 T CA 1.234 63.258 62.100 -0.127 0.000 1.127 482 T CB -0.018 68.809 68.868 -0.068 0.000 0.883 482 T HN 0.415 nan 8.240 nan 0.000 0.493 483 K N 0.766 120.910 120.400 -0.428 0.000 2.399 483 K HA 0.139 4.459 4.320 0.000 0.000 0.204 483 K C -0.234 176.055 176.600 -0.518 0.000 1.023 483 K CA -0.066 55.857 56.287 -0.606 0.000 1.127 483 K CB 0.409 32.194 32.500 -1.190 0.000 0.856 483 K HN 0.222 nan 8.250 nan 0.000 0.514 484 D N 0.532 120.758 120.400 -0.290 0.000 2.751 484 D HA -0.202 4.438 4.640 0.000 0.000 0.233 484 D C 0.344 176.667 176.300 0.039 0.000 1.149 484 D CA 0.602 54.542 54.000 -0.100 0.000 0.682 484 D CB -0.680 40.094 40.800 -0.043 0.000 1.068 484 D HN 0.186 nan 8.370 nan 0.000 0.429 485 F N 0.109 120.007 119.950 -0.087 0.000 2.259 485 F HA -0.001 4.526 4.527 0.000 0.000 0.298 485 F C 1.910 177.636 175.800 -0.123 0.000 1.088 485 F CA 1.075 58.998 58.000 -0.127 0.000 1.358 485 F CB -0.138 38.753 39.000 -0.181 0.000 1.040 485 F HN 0.062 nan 8.300 nan 0.000 0.505 486 Q N -1.902 117.952 119.800 0.090 0.000 2.712 486 Q HA 0.676 5.016 4.340 0.000 0.000 0.267 486 Q C 0.989 176.999 176.000 0.016 0.000 1.062 486 Q CA 0.037 55.852 55.803 0.019 0.000 0.888 486 Q CB 1.275 30.022 28.738 0.016 0.000 1.374 486 Q HN -0.007 nan 8.270 nan 0.000 0.498 487 A N 0.244 123.068 122.820 0.006 0.000 2.178 487 A HA 0.144 4.464 4.320 0.000 0.000 0.211 487 A C 0.000 177.598 177.584 0.024 0.000 1.157 487 A CA 0.751 52.790 52.037 0.004 0.000 0.780 487 A CB -0.494 18.493 19.000 -0.022 0.000 0.828 487 A HN 0.666 nan 8.150 nan 0.000 0.476 488 N N -2.572 116.156 118.700 0.048 0.000 2.934 488 N HA 0.181 4.921 4.740 0.000 0.000 0.253 488 N C -0.396 175.156 175.510 0.070 0.000 1.466 488 N CA -0.656 52.431 53.050 0.061 0.000 0.858 488 N CB 0.574 39.114 38.487 0.089 0.000 1.459 488 N HN 0.008 nan 8.380 nan 0.000 0.532 489 Q N -0.110 119.723 119.800 0.055 0.000 2.163 489 Q HA 0.283 4.623 4.340 0.000 0.000 0.198 489 Q C 0.235 176.276 176.000 0.069 0.000 0.954 489 Q CA 0.880 56.713 55.803 0.050 0.000 0.851 489 Q CB 0.732 29.486 28.738 0.027 0.000 0.928 489 Q HN 0.566 nan 8.270 nan 0.000 0.459 490 I N -0.532 120.076 120.570 0.063 0.000 2.534 490 I HA 0.296 4.466 4.170 0.000 0.000 0.288 490 I C -1.960 174.197 176.117 0.066 0.000 1.077 490 I CA -1.120 60.207 61.300 0.045 0.000 1.051 490 I CB 1.702 39.685 38.000 -0.029 0.000 1.234 490 I HN -0.103 nan 8.210 nan 0.000 0.425 491 Y N 8.046 128.284 120.300 -0.103 0.000 2.376 491 Y HA 0.738 5.288 4.550 0.000 0.000 0.340 491 Y C -1.479 174.247 175.900 -0.290 0.000 0.965 491 Y CA -1.022 56.963 58.100 -0.192 0.000 1.078 491 Y CB 1.444 39.751 38.460 -0.254 0.000 1.193 491 Y HN 0.410 nan 8.280 nan 0.000 0.452 492 I N 5.819 125.798 120.570 -0.985 0.000 2.478 492 I HA 0.213 4.383 4.170 0.000 0.000 0.287 492 I C 0.538 176.068 176.117 -0.980 0.000 1.042 492 I CA -0.420 60.386 61.300 -0.822 0.000 1.067 492 I CB 2.346 40.079 38.000 -0.445 0.000 1.233 492 I HN 0.778 nan 8.210 nan 0.000 0.431 493 S N 4.008 119.195 115.700 -0.855 0.000 2.356 493 S HA 0.098 4.568 4.470 0.000 0.000 0.219 493 S C 1.138 175.624 174.600 -0.189 0.000 1.036 493 S CA 0.475 58.386 58.200 -0.481 0.000 0.965 493 S CB -0.266 62.797 63.200 -0.229 0.000 0.864 493 S HN 0.671 nan 8.310 nan 0.000 0.471 494 G N 0.782 109.528 108.800 -0.089 0.000 2.535 494 G HA2 0.555 4.515 3.960 0.000 0.000 0.282 494 G HA3 0.555 4.515 3.960 0.000 0.000 0.282 494 G C -0.150 174.826 174.900 0.126 0.000 1.350 494 G CA -0.445 44.717 45.100 0.104 0.000 1.039 494 G HN 0.763 nan 8.290 nan 0.000 0.509 495 A N -0.773 122.219 122.820 0.288 0.000 2.671 495 A HA 0.497 4.817 4.320 0.000 0.000 0.306 495 A C 0.214 177.770 177.584 -0.047 0.000 1.473 495 A CA -0.321 51.757 52.037 0.068 0.000 1.155 495 A CB -1.048 17.991 19.000 0.065 0.000 1.123 495 A HN 0.610 nan 8.150 nan 0.000 0.545 496 C N 1.590 120.882 119.300 -0.013 0.000 2.668 496 C HA 0.819 5.279 4.460 0.000 0.000 0.355 496 C C 0.069 175.063 174.990 0.006 0.000 1.277 496 C CA -1.031 57.991 59.018 0.005 0.000 1.787 496 C CB 1.606 29.440 27.740 0.156 0.000 2.233 496 C HN 0.777 nan 8.230 nan 0.000 0.495 497 R N 0.774 121.287 120.500 0.023 0.000 2.480 497 R HA 0.679 5.019 4.340 0.000 0.000 0.306 497 R C -1.692 174.662 176.300 0.091 0.000 0.958 497 R CA -0.395 55.714 56.100 0.015 0.000 0.861 497 R CB 1.520 31.796 30.300 -0.039 0.000 1.171 497 R HN 0.543 nan 8.270 nan 0.000 0.445 498 V N 3.285 123.241 119.914 0.071 0.000 2.409 498 V HA 0.346 4.466 4.120 0.000 0.000 0.291 498 V C -0.111 176.010 176.094 0.045 0.000 1.020 498 V CA -0.900 61.455 62.300 0.092 0.000 0.848 498 V CB 1.823 33.670 31.823 0.039 0.000 0.990 498 V HN 0.546 nan 8.190 nan 0.000 0.430 499 N N 3.753 122.484 118.700 0.050 0.000 2.626 499 N HA 0.552 5.292 4.740 0.000 0.000 0.249 499 N C -0.097 175.428 175.510 0.024 0.000 1.021 499 N CA 0.576 53.642 53.050 0.027 0.000 0.886 499 N CB 1.397 39.899 38.487 0.025 0.000 1.149 499 N HN 1.128 nan 8.380 nan 0.000 0.517 500 G N 2.026 110.834 108.800 0.014 0.000 3.383 500 G HA2 -0.053 3.907 3.960 0.000 0.000 0.685 500 G HA3 -0.053 3.907 3.960 0.000 0.000 0.685 500 G C -1.594 173.309 174.900 0.006 0.000 1.104 500 G CA -0.540 44.565 45.100 0.008 0.000 0.957 500 G HN 0.591 nan 8.290 nan 0.000 0.461 501 L N 3.133 124.354 121.223 -0.003 0.000 2.491 501 L HA 0.731 5.071 4.340 0.000 0.000 0.267 501 L C 0.088 176.952 176.870 -0.010 0.000 0.971 501 L CA -0.890 53.943 54.840 -0.010 0.000 0.857 501 L CB 1.269 43.316 42.059 -0.019 0.000 1.226 501 L HN 0.602 nan 8.230 nan 0.000 0.408 502 R N 5.862 126.357 120.500 -0.009 0.000 2.265 502 R HA 0.738 5.078 4.340 0.000 0.000 0.319 502 R C -1.267 175.030 176.300 -0.005 0.000 1.006 502 R CA -0.647 55.450 56.100 -0.006 0.000 0.880 502 R CB 1.323 31.620 30.300 -0.004 0.000 1.077 502 R HN 0.560 nan 8.270 nan 0.000 0.454 503 L N 3.766 124.988 121.223 -0.002 0.000 2.354 503 L HA 0.568 4.908 4.340 0.000 0.000 0.264 503 L C -0.607 176.266 176.870 0.005 0.000 1.008 503 L CA -1.237 53.603 54.840 0.001 0.000 0.819 503 L CB 1.688 43.746 42.059 -0.000 0.000 1.339 503 L HN 0.432 nan 8.230 nan 0.000 0.420 504 I N 0.628 121.203 120.570 0.007 0.000 8.412 504 I HA -0.164 4.006 4.170 0.000 0.000 0.126 504 I C 0.535 176.657 176.117 0.010 0.000 1.855 504 I CA 0.782 62.088 61.300 0.010 0.000 2.038 504 I CB -1.669 36.338 38.000 0.012 0.000 3.825 504 I HN 0.933 nan 8.210 nan 0.000 0.169 505 G N 5.170 113.977 108.800 0.011 0.000 2.754 505 G HA2 0.523 4.483 3.960 0.000 0.000 0.210 505 G HA3 0.523 4.483 3.960 0.000 0.000 0.210 505 G C 0.957 175.863 174.900 0.011 0.000 2.092 505 G CA 0.559 45.665 45.100 0.011 0.000 0.766 505 G HN 0.654 nan 8.290 nan 0.000 0.745 506 I N 0.108 120.686 120.570 0.013 0.000 4.154 506 I HA 0.389 4.559 4.170 0.000 0.000 0.334 506 I C 0.879 177.004 176.117 0.014 0.000 1.371 506 I CA -0.256 61.052 61.300 0.013 0.000 1.110 506 I CB 0.190 38.198 38.000 0.013 0.000 1.085 506 I HN 0.053 nan 8.210 nan 0.000 0.398 514 L N 3.588 124.826 121.223 0.025 0.000 2.436 514 L HA 0.394 4.734 4.340 0.000 0.000 0.265 514 L C 1.657 178.544 176.870 0.029 0.000 1.168 514 L CA -0.304 54.554 54.840 0.030 0.000 0.815 514 L CB 0.867 42.948 42.059 0.037 0.000 1.109 514 L HN 0.693 nan 8.230 nan 0.000 0.462 515 T N 1.822 116.391 114.554 0.025 0.000 2.814 515 T HA 0.149 4.499 4.350 0.000 0.000 0.254 515 T C 0.396 175.109 174.700 0.021 0.000 1.037 515 T CA 0.830 62.942 62.100 0.020 0.000 1.143 515 T CB 0.154 69.031 68.868 0.014 0.000 0.866 515 T HN 0.430 nan 8.240 nan 0.000 0.431 516 I N 1.249 121.827 120.570 0.013 0.000 2.498 516 I HA 0.451 4.622 4.170 0.000 0.000 0.290 516 I C -2.035 174.091 176.117 0.014 0.000 1.032 516 I CA -0.837 60.465 61.300 0.004 0.000 1.073 516 I CB 2.055 40.038 38.000 -0.027 0.000 1.251 516 I HN -0.105 nan 8.210 nan 0.000 0.426 517 D N 6.703 127.128 120.400 0.042 0.000 2.389 517 D HA 0.592 5.232 4.640 0.000 0.000 0.256 517 D C -0.990 175.312 176.300 0.004 0.000 1.239 517 D CA -0.160 53.882 54.000 0.070 0.000 0.925 517 D CB 1.725 42.625 40.800 0.166 0.000 1.145 517 D HN 0.602 nan 8.370 nan 0.000 0.542 518 A N 4.699 127.479 122.820 -0.067 0.000 3.216 518 A HA 0.468 4.788 4.320 0.000 0.000 0.321 518 A C -1.986 175.544 177.584 -0.090 0.000 1.042 518 A CA -1.018 50.928 52.037 -0.151 0.000 0.838 518 A CB 0.921 19.827 19.000 -0.157 0.000 1.136 518 A HN 0.325 nan 8.150 nan 0.000 0.483 519 P HA -0.167 nan 4.420 nan 0.000 0.217 519 P C 0.738 178.021 177.300 -0.028 0.000 1.148 519 P CA 1.447 64.533 63.100 -0.024 0.000 0.834 519 P CB 0.228 31.931 31.700 0.005 0.000 0.783 520 N N -1.959 116.718 118.700 -0.039 0.000 2.203 520 N HA 0.108 4.848 4.740 0.000 0.000 0.207 520 N C -0.089 175.407 175.510 -0.022 0.000 1.130 520 N CA 0.242 53.281 53.050 -0.018 0.000 0.861 520 N CB 0.411 38.902 38.487 0.006 0.000 1.005 520 N HN 0.068 nan 8.380 nan 0.000 0.507 521 S N -0.086 115.588 115.700 -0.044 0.000 2.608 521 S HA 0.439 4.909 4.470 0.000 0.000 0.291 521 S C 0.198 174.777 174.600 -0.036 0.000 1.146 521 S CA -0.351 57.825 58.200 -0.040 0.000 1.043 521 S CB 2.148 65.315 63.200 -0.055 0.000 1.037 521 S HN -0.045 nan 8.310 nan 0.000 0.520 522 T N 2.285 116.822 114.554 -0.028 0.000 2.771 522 T HA 0.585 4.935 4.350 0.000 0.000 0.281 522 T C -0.554 174.133 174.700 -0.021 0.000 0.982 522 T CA -0.397 61.687 62.100 -0.026 0.000 0.978 522 T CB 0.820 69.674 68.868 -0.023 0.000 0.930 522 T HN 0.325 nan 8.240 nan 0.000 0.447 523 V N 2.258 122.156 119.914 -0.027 0.000 2.914 523 V HA 0.861 4.981 4.120 0.000 0.000 0.314 523 V C -0.190 175.892 176.094 -0.019 0.000 1.084 523 V CA -0.755 61.532 62.300 -0.022 0.000 0.963 523 V CB 2.255 34.057 31.823 -0.035 0.000 1.025 523 V HN 0.851 nan 8.190 nan 0.000 0.432 524 S N 1.145 116.838 115.700 -0.011 0.000 2.533 524 S HA 0.667 5.137 4.470 0.000 0.000 0.271 524 S C 0.140 174.737 174.600 -0.006 0.000 1.143 524 S CA 0.457 58.652 58.200 -0.009 0.000 0.891 524 S CB 1.542 64.738 63.200 -0.006 0.000 1.105 524 S HN 2.333 nan 8.310 nan 0.000 0.468 525 G N 3.211 112.007 108.800 -0.006 0.000 2.248 525 G HA2 -0.177 3.783 3.960 0.000 0.000 0.263 525 G HA3 -0.177 3.783 3.960 0.000 0.000 0.263 525 G C -0.154 174.743 174.900 -0.004 0.000 1.082 525 G CA 0.147 45.245 45.100 -0.003 0.000 0.863 525 G HN 0.788 nan 8.290 nan 0.000 0.495 526 I N 1.536 122.101 120.570 -0.007 0.000 2.474 526 I HA 0.445 4.615 4.170 0.000 0.000 0.287 526 I C 1.099 177.215 176.117 -0.002 0.000 1.048 526 I CA 0.534 61.830 61.300 -0.007 0.000 1.383 526 I CB 1.185 39.177 38.000 -0.012 0.000 1.412 526 I HN 0.373 nan 8.210 nan 0.000 0.531 527 T N 1.956 116.510 114.554 -0.001 0.000 2.893 527 T HA 0.873 5.223 4.350 0.000 0.000 0.291 527 T C -0.258 174.444 174.700 0.004 0.000 1.028 527 T CA -0.557 61.545 62.100 0.003 0.000 0.995 527 T CB 2.065 70.934 68.868 0.003 0.000 1.051 527 T HN 1.157 nan 8.240 nan 0.000 0.470 528 G N 1.752 110.557 108.800 0.009 0.000 2.406 528 G HA2 0.216 4.176 3.960 0.000 0.000 0.680 528 G HA3 0.216 4.176 3.960 0.000 0.000 0.680 528 G C -0.256 174.653 174.900 0.016 0.000 1.338 528 G CA -0.897 44.209 45.100 0.010 0.000 0.941 528 G HN 0.759 nan 8.290 nan 0.000 0.633 529 M N 1.273 120.884 119.600 0.019 0.000 3.663 529 M HA 0.202 4.682 4.480 0.000 0.000 0.198 529 M C 1.120 177.434 176.300 0.024 0.000 1.365 529 M CA -0.222 55.094 55.300 0.026 0.000 1.595 529 M CB -0.809 31.808 32.600 0.028 0.000 1.120 529 M HN 0.529 nan 8.290 nan 0.000 0.522 530 V N 1.606 121.533 119.914 0.022 0.000 2.811 530 V HA 0.073 4.193 4.120 0.000 0.000 0.302 530 V C 0.093 176.204 176.094 0.029 0.000 1.063 530 V CA -0.200 62.113 62.300 0.021 0.000 1.088 530 V CB 1.192 33.024 31.823 0.016 0.000 0.982 530 V HN 0.488 nan 8.190 nan 0.000 0.485 531 D N 6.971 127.389 120.400 0.030 0.000 2.339 531 D HA 0.323 4.963 4.640 0.000 0.000 0.241 531 D C -1.708 174.622 176.300 0.051 0.000 1.183 531 D CA -2.067 51.955 54.000 0.036 0.000 0.859 531 D CB 1.831 42.650 40.800 0.031 0.000 1.067 531 D HN 0.344 nan 8.370 nan 0.000 0.484 532 P HA -0.161 nan 4.420 nan 0.000 0.218 532 P C 1.248 178.668 177.300 0.200 0.000 1.146 532 P CA 1.102 64.278 63.100 0.126 0.000 0.813 532 P CB 0.103 31.881 31.700 0.129 0.000 0.778 533 S N -0.968 114.804 115.700 0.120 0.000 2.515 533 S HA -0.045 4.425 4.470 0.000 0.000 0.231 533 S C 1.544 176.202 174.600 0.096 0.000 0.987 533 S CA 0.440 58.706 58.200 0.110 0.000 0.936 533 S CB -0.704 62.522 63.200 0.043 0.000 0.766 533 S HN 0.155 nan 8.310 nan 0.000 0.528 534 R N 0.416 120.959 120.500 0.072 0.000 2.515 534 R HA 0.463 4.803 4.340 0.000 0.000 0.294 534 R C -0.593 175.727 176.300 0.033 0.000 1.021 534 R CA -0.043 56.085 56.100 0.047 0.000 1.081 534 R CB 0.062 30.382 30.300 0.034 0.000 1.263 534 R HN 0.443 nan 8.270 nan 0.000 0.557 535 I N 0.683 121.270 120.570 0.029 0.000 2.404 535 I HA 0.218 4.389 4.170 0.000 0.000 0.293 535 I C -0.602 175.478 176.117 -0.062 0.000 0.992 535 I CA -0.958 60.325 61.300 -0.029 0.000 1.149 535 I CB 1.746 39.703 38.000 -0.073 0.000 1.315 535 I HN -0.065 nan 8.210 nan 0.000 0.446 536 N N 6.377 125.046 118.700 -0.052 0.000 2.519 536 N HA 0.602 5.342 4.740 0.000 0.000 0.286 536 N C -1.272 174.202 175.510 -0.060 0.000 1.079 536 N CA -0.432 52.587 53.050 -0.052 0.000 0.878 536 N CB 1.557 40.042 38.487 -0.002 0.000 1.375 536 N HN 0.435 nan 8.380 nan 0.000 0.514 537 V N 0.247 120.110 119.914 -0.084 0.000 3.182 537 V HA 0.888 5.008 4.120 0.000 0.000 0.308 537 V C 0.774 176.832 176.094 -0.061 0.000 1.240 537 V CA -0.359 61.897 62.300 -0.072 0.000 1.063 537 V CB 1.131 32.905 31.823 -0.080 0.000 1.076 537 V HN 0.432 nan 8.190 nan 0.000 0.446 538 A N 0.596 123.388 122.820 -0.047 0.000 1.930 538 A HA 0.284 4.604 4.320 0.000 0.000 0.215 538 A C 0.890 178.453 177.584 -0.035 0.000 1.176 538 A CA 1.441 53.459 52.037 -0.033 0.000 0.632 538 A CB -0.564 18.422 19.000 -0.023 0.000 0.819 538 A HN 1.057 nan 8.150 nan 0.000 0.445 539 N N -1.358 117.318 118.700 -0.041 0.000 2.431 539 N HA 0.436 5.176 4.740 0.000 0.000 0.275 539 N C -2.378 173.106 175.510 -0.043 0.000 1.091 539 N CA -0.551 52.477 53.050 -0.037 0.000 0.922 539 N CB 1.345 39.817 38.487 -0.025 0.000 1.666 539 N HN 0.112 nan 8.380 nan 0.000 0.484 540 L N 3.040 124.236 121.223 -0.047 0.000 2.376 540 L HA 0.899 5.239 4.340 0.000 0.000 0.275 540 L C -1.369 175.484 176.870 -0.029 0.000 0.987 540 L CA -0.242 54.572 54.840 -0.045 0.000 0.828 540 L CB 1.391 43.410 42.059 -0.067 0.000 1.249 540 L HN 0.705 nan 8.230 nan 0.000 0.409 541 A N 3.659 126.466 122.820 -0.022 0.000 2.604 541 A HA 0.824 5.144 4.320 0.000 0.000 0.295 541 A C -1.548 176.029 177.584 -0.012 0.000 1.067 541 A CA -0.620 51.408 52.037 -0.015 0.000 0.683 541 A CB 1.539 20.531 19.000 -0.013 0.000 1.281 541 A HN 0.485 nan 8.150 nan 0.000 0.407 542 E N 1.897 122.091 120.200 -0.010 0.000 2.795 542 E HA 0.216 4.566 4.350 0.000 0.000 0.226 542 E C -0.252 176.343 176.600 -0.007 0.000 1.088 542 E CA -0.472 55.924 56.400 -0.008 0.000 0.812 542 E CB 0.980 30.676 29.700 -0.007 0.000 1.328 542 E HN 0.648 nan 8.360 nan 0.000 0.410 543 E N 0.679 120.875 120.200 -0.007 0.000 2.208 543 E HA -0.040 4.310 4.350 0.000 0.000 0.193 543 E C 1.031 177.628 176.600 -0.005 0.000 0.988 543 E CA 0.647 57.043 56.400 -0.006 0.000 0.828 543 E CB 0.321 30.017 29.700 -0.006 0.000 0.763 543 E HN 0.412 nan 8.360 nan 0.000 0.478 544 G N 1.121 109.918 108.800 -0.005 0.000 4.433 544 G HA2 0.395 4.355 3.960 0.000 0.000 0.304 544 G HA3 0.395 4.355 3.960 0.000 0.000 0.304 544 G C 0.150 175.048 174.900 -0.003 0.000 1.254 544 G CA -0.354 44.743 45.100 -0.004 0.000 0.999 544 G HN -0.056 nan 8.290 nan 0.000 0.576 545 L N 0.145 121.366 121.223 -0.004 0.000 2.439 545 L HA 0.637 4.977 4.340 0.000 0.000 0.259 545 L C 1.378 178.246 176.870 -0.003 0.000 1.129 545 L CA -0.660 54.179 54.840 -0.003 0.000 0.803 545 L CB 1.081 43.138 42.059 -0.004 0.000 1.161 545 L HN 0.240 nan 8.230 nan 0.000 0.462 546 G N -0.025 108.774 108.800 -0.002 0.000 2.695 546 G HA2 0.152 4.112 3.960 0.000 0.000 0.213 546 G HA3 0.152 4.112 3.960 0.000 0.000 0.213 546 G C -0.188 174.710 174.900 -0.003 0.000 1.406 546 G CA -0.714 44.385 45.100 -0.002 0.000 1.049 546 G HN 0.587 nan 8.290 nan 0.000 0.573 547 N N 0.043 118.742 118.700 -0.002 0.000 2.458 547 N HA 0.159 4.900 4.740 0.000 0.000 0.258 547 N C -0.375 175.134 175.510 -0.003 0.000 1.219 547 N CA 0.428 53.477 53.050 -0.003 0.000 0.902 547 N CB 1.226 39.712 38.487 -0.002 0.000 1.076 547 N HN 0.206 nan 8.380 nan 0.000 0.455 548 I N 1.176 121.743 120.570 -0.005 0.000 2.562 548 I HA 0.397 4.567 4.170 0.000 0.000 0.301 548 I C 0.456 176.569 176.117 -0.007 0.000 1.003 548 I CA -0.759 60.538 61.300 -0.005 0.000 1.127 548 I CB 1.953 39.947 38.000 -0.009 0.000 1.304 548 I HN 0.231 nan 8.210 nan 0.000 0.446 549 R N 4.219 124.718 120.500 -0.003 0.000 2.502 549 R HA 0.731 5.071 4.340 0.000 0.000 0.300 549 R C -1.441 174.858 176.300 -0.002 0.000 0.984 549 R CA -0.564 55.533 56.100 -0.006 0.000 0.882 549 R CB 1.776 32.075 30.300 -0.001 0.000 1.180 549 R HN 0.752 nan 8.270 nan 0.000 0.444 550 A N 4.790 127.601 122.820 -0.015 0.000 2.252 550 A HA 0.363 4.683 4.320 0.000 0.000 0.309 550 A C -0.770 176.802 177.584 -0.020 0.000 1.285 550 A CA -0.731 51.299 52.037 -0.011 0.000 0.900 550 A CB 0.415 19.395 19.000 -0.032 0.000 1.157 550 A HN 0.803 nan 8.150 nan 0.000 0.536 551 N N 1.839 120.546 118.700 0.011 0.000 2.425 551 N HA 0.245 4.985 4.740 0.000 0.000 0.268 551 N C -0.885 174.594 175.510 -0.053 0.000 0.991 551 N CA 0.004 53.026 53.050 -0.048 0.000 0.931 551 N CB 1.809 40.333 38.487 0.062 0.000 1.130 551 N HN 0.503 nan 8.380 nan 0.000 0.493 552 S N 2.649 118.234 115.700 -0.192 0.000 2.437 552 S HA 0.595 5.065 4.470 0.000 0.000 0.305 552 S C -1.023 173.394 174.600 -0.304 0.000 1.109 552 S CA -0.556 57.602 58.200 -0.071 0.000 1.099 552 S CB 0.103 63.320 63.200 0.028 0.000 1.004 552 S HN 0.303 nan 8.310 nan 0.000 0.475 553 F N 2.241 122.216 119.950 0.042 0.000 2.495 553 F HA 0.608 5.135 4.527 0.000 0.000 0.327 553 F C 1.388 177.061 175.800 -0.211 0.000 1.103 553 F CA -0.055 57.914 58.000 -0.051 0.000 0.949 553 F CB 1.905 40.872 39.000 -0.055 0.000 1.142 553 F HN 0.813 nan 8.300 nan 0.000 0.457 554 G N 1.170 109.944 108.800 -0.044 0.000 2.189 554 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 554 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 554 G C -0.617 174.081 174.900 -0.335 0.000 0.975 554 G CA 0.109 45.069 45.100 -0.232 0.000 0.644 554 G HN 0.520 nan 8.290 nan 0.000 0.537 555 Y N -0.852 119.470 120.300 0.038 0.000 2.602 555 Y HA 0.570 5.120 4.550 0.000 0.000 0.342 555 Y C 0.675 176.578 175.900 0.005 0.000 1.029 555 Y CA -1.442 56.674 58.100 0.026 0.000 1.080 555 Y CB 1.121 39.600 38.460 0.030 0.000 1.284 555 Y HN -0.063 nan 8.280 nan 0.000 0.485 556 D N 0.308 120.834 120.400 0.211 0.000 2.328 556 D HA 0.068 4.708 4.640 0.000 0.000 0.226 556 D C -0.273 176.076 176.300 0.081 0.000 1.066 556 D CA 0.536 54.605 54.000 0.114 0.000 0.861 556 D CB 0.247 41.111 40.800 0.106 0.000 0.912 556 D HN 0.442 nan 8.370 nan 0.000 0.521 557 S N -1.096 114.648 115.700 0.075 0.000 2.596 557 S HA 0.755 5.225 4.470 0.000 0.000 0.270 557 S C -0.969 173.609 174.600 -0.037 0.000 1.155 557 S CA -1.013 57.152 58.200 -0.057 0.000 0.827 557 S CB 2.549 65.653 63.200 -0.160 0.000 1.130 557 S HN -0.003 nan 8.310 nan 0.000 0.467 558 A N 0.386 123.145 122.820 -0.101 0.000 2.356 558 A HA 1.028 5.348 4.320 0.000 0.000 0.323 558 A C -0.218 177.306 177.584 -0.100 0.000 1.119 558 A CA -0.563 51.431 52.037 -0.071 0.000 0.790 558 A CB 1.296 20.245 19.000 -0.085 0.000 1.273 558 A HN 2.091 nan 8.150 nan 0.000 0.452 559 A N 0.854 123.601 122.820 -0.122 0.000 2.549 559 A HA 0.749 5.069 4.320 0.000 0.000 0.297 559 A C -1.282 176.163 177.584 -0.232 0.000 1.061 559 A CA -0.311 51.568 52.037 -0.265 0.000 0.690 559 A CB 0.998 19.785 19.000 -0.355 0.000 1.287 559 A HN 0.774 nan 8.150 nan 0.000 0.402 560 I N 2.063 122.456 120.570 -0.294 0.000 2.466 560 I HA 0.269 4.439 4.170 0.000 0.000 0.279 560 I C -0.342 175.628 176.117 -0.244 0.000 1.033 560 I CA -0.243 60.938 61.300 -0.198 0.000 1.123 560 I CB 1.728 39.643 38.000 -0.143 0.000 1.237 560 I HN 0.614 nan 8.210 nan 0.000 0.460 561 K N 6.018 126.298 120.400 -0.201 0.000 2.095 561 K HA 0.773 5.093 4.320 0.000 0.000 0.252 561 K C -1.155 175.383 176.600 -0.104 0.000 0.977 561 K CA -0.768 55.410 56.287 -0.182 0.000 0.900 561 K CB 1.993 34.397 32.500 -0.159 0.000 1.060 561 K HN 0.308 nan 8.250 nan 0.000 0.449 562 L N 1.585 122.755 121.223 -0.088 0.000 2.362 562 L HA 0.517 4.857 4.340 0.000 0.000 0.275 562 L C -0.507 176.337 176.870 -0.045 0.000 0.998 562 L CA -0.481 54.328 54.840 -0.051 0.000 0.820 562 L CB 1.812 43.842 42.059 -0.047 0.000 1.270 562 L HN 0.491 nan 8.230 nan 0.000 0.415 563 R N 3.545 124.033 120.500 -0.022 0.000 2.502 563 R HA 0.621 4.961 4.340 0.000 0.000 0.300 563 R C -1.463 174.832 176.300 -0.008 0.000 0.984 563 R CA -0.496 55.568 56.100 -0.059 0.000 0.882 563 R CB 1.201 31.434 30.300 -0.111 0.000 1.180 563 R HN 0.642 nan 8.270 nan 0.000 0.444 564 I N 5.065 125.612 120.570 -0.038 0.000 2.291 564 I HA 0.157 4.327 4.170 0.000 0.000 0.290 564 I C 0.578 176.687 176.117 -0.013 0.000 1.050 564 I CA -0.585 60.725 61.300 0.017 0.000 1.245 564 I CB 1.202 39.202 38.000 -0.000 0.000 1.405 564 I HN 0.748 nan 8.210 nan 0.000 0.478 565 H N 3.850 122.915 119.070 -0.008 0.000 2.456 565 H HA -0.146 4.410 4.556 0.000 0.000 0.296 565 H C 2.081 177.407 175.328 -0.004 0.000 1.079 565 H CA 1.362 57.407 56.048 -0.006 0.000 1.322 565 H CB 0.067 29.826 29.762 -0.004 0.000 1.388 565 H HN 0.498 nan 8.280 nan 0.000 0.538 566 K N 0.196 120.649 120.400 0.089 0.000 2.148 566 K HA -0.113 4.207 4.320 0.000 0.000 0.204 566 K C 1.838 178.448 176.600 0.017 0.000 1.050 566 K CA 0.853 57.168 56.287 0.047 0.000 0.942 566 K CB -0.040 32.482 32.500 0.036 0.000 0.724 566 K HN 0.201 nan 8.250 nan 0.000 0.446 567 L N -0.423 120.799 121.223 -0.002 0.000 2.102 567 L HA 0.103 4.443 4.340 0.000 0.000 0.202 567 L C 0.273 177.122 176.870 -0.034 0.000 1.076 567 L CA 1.132 55.961 54.840 -0.019 0.000 0.761 567 L CB 0.368 42.411 42.059 -0.026 0.000 0.921 567 L HN 0.090 nan 8.230 nan 0.000 0.444 568 S N -1.896 113.763 115.700 -0.068 0.000 2.548 568 S HA 0.306 4.776 4.470 0.000 0.000 0.278 568 S C 0.022 174.508 174.600 -0.190 0.000 1.150 568 S CA -0.732 57.414 58.200 -0.090 0.000 0.907 568 S CB 1.064 64.216 63.200 -0.079 0.000 1.108 568 S HN 0.228 nan 8.310 nan 0.000 0.459 569 K N 1.582 121.894 120.400 -0.147 0.000 2.379 569 K HA 0.069 4.390 4.320 0.000 0.000 0.194 569 K C 1.457 177.951 176.600 -0.176 0.000 1.031 569 K CA 1.118 57.275 56.287 -0.216 0.000 1.037 569 K CB 0.141 32.658 32.500 0.029 0.000 0.824 569 K HN 0.792 nan 8.250 nan 0.000 0.516 570 T N -1.936 112.551 114.554 -0.112 0.000 2.990 570 T HA 0.249 4.599 4.350 0.000 0.000 0.250 570 T C 0.616 175.273 174.700 -0.071 0.000 1.041 570 T CA -0.236 61.823 62.100 -0.069 0.000 1.010 570 T CB 0.131 68.979 68.868 -0.034 0.000 1.003 570 T HN -0.113 nan 8.240 nan 0.000 0.499 571 L N 2.047 123.216 121.223 -0.090 0.000 2.346 571 L HA 0.550 4.890 4.340 0.000 0.000 0.276 571 L C -0.848 175.970 176.870 -0.086 0.000 1.006 571 L CA -1.190 53.609 54.840 -0.068 0.000 0.817 571 L CB 1.767 43.796 42.059 -0.050 0.000 1.272 571 L HN 0.042 nan 8.230 nan 0.000 0.421 572 D N 0.771 121.134 120.400 -0.062 0.000 2.350 572 D HA 0.065 4.705 4.640 0.000 0.000 0.249 572 D C 0.897 177.168 176.300 -0.049 0.000 1.119 572 D CA 0.099 54.061 54.000 -0.063 0.000 0.886 572 D CB 1.869 42.639 40.800 -0.051 0.000 1.195 572 D HN 0.622 nan 8.370 nan 0.000 0.437 573 S N 1.024 116.692 115.700 -0.053 0.000 2.496 573 S HA 0.241 4.711 4.470 0.000 0.000 0.224 573 S C 0.898 175.479 174.600 -0.032 0.000 0.996 573 S CA 0.076 58.252 58.200 -0.041 0.000 0.927 573 S CB 0.499 63.674 63.200 -0.041 0.000 0.774 573 S HN 0.612 nan 8.310 nan 0.000 0.524 574 G N -0.603 108.174 108.800 -0.038 0.000 2.523 574 G HA2 0.676 4.636 3.960 0.000 0.000 0.291 574 G HA3 0.676 4.636 3.960 0.000 0.000 0.291 574 G C -1.648 173.206 174.900 -0.077 0.000 1.450 574 G CA -0.273 44.806 45.100 -0.036 0.000 0.790 574 G HN 0.899 nan 8.290 nan 0.000 0.496 575 A N -0.981 121.785 122.820 -0.091 0.000 2.601 575 A HA 0.797 5.117 4.320 0.000 0.000 0.291 575 A C -2.202 175.261 177.584 -0.202 0.000 1.075 575 A CA -0.571 51.320 52.037 -0.242 0.000 0.671 575 A CB 1.823 20.515 19.000 -0.512 0.000 1.277 575 A HN 2.038 nan 8.150 nan 0.000 0.417 576 L N 1.085 122.130 121.223 -0.297 0.000 2.342 576 L HA 0.800 5.140 4.340 0.000 0.000 0.276 576 L C -1.781 174.919 176.870 -0.284 0.000 0.997 576 L CA -0.305 54.432 54.840 -0.172 0.000 0.838 576 L CB 0.588 42.576 42.059 -0.119 0.000 1.224 576 L HN 0.635 nan 8.230 nan 0.000 0.416 577 Y N 2.024 122.244 120.300 -0.133 0.000 2.587 577 Y HA 0.740 5.290 4.550 0.000 0.000 0.337 577 Y C 0.192 175.879 175.900 -0.355 0.000 1.065 577 Y CA -0.585 57.334 58.100 -0.303 0.000 1.126 577 Y CB 2.364 40.544 38.460 -0.467 0.000 1.279 577 Y HN 0.550 nan 8.280 nan 0.000 0.489 578 S N 0.446 115.968 115.700 -0.297 0.000 2.672 578 S HA 0.543 5.013 4.470 0.000 0.000 0.291 578 S C -1.836 172.473 174.600 -0.484 0.000 1.145 578 S CA -0.534 57.493 58.200 -0.288 0.000 1.013 578 S CB 0.023 63.131 63.200 -0.153 0.000 1.017 578 S HN 0.701 nan 8.310 nan 0.000 0.487 579 H N 2.648 121.483 119.070 -0.392 0.000 2.572 579 H HA 0.510 5.066 4.556 0.000 0.000 0.359 579 H C -0.088 175.117 175.328 -0.206 0.000 1.134 579 H CA -0.733 55.079 56.048 -0.393 0.000 1.187 579 H CB 1.241 30.544 29.762 -0.764 0.000 1.597 579 H HN 0.522 nan 8.280 nan 0.000 0.524 580 I N 2.183 122.786 120.570 0.055 0.000 2.648 580 I HA -0.046 4.124 4.170 0.000 0.000 0.284 580 I C 0.008 176.203 176.117 0.129 0.000 1.153 580 I CA 0.572 61.914 61.300 0.069 0.000 1.426 580 I CB 0.238 38.268 38.000 0.051 0.000 1.381 580 I HN 0.609 nan 8.210 nan 0.000 0.571 581 N N 4.213 122.981 118.700 0.113 0.000 2.425 581 N HA 0.455 5.195 4.740 0.000 0.000 0.268 581 N C 0.577 176.108 175.510 0.035 0.000 0.991 581 N CA 0.431 53.534 53.050 0.089 0.000 0.931 581 N CB 1.617 40.141 38.487 0.062 0.000 1.130 581 N HN 0.917 nan 8.380 nan 0.000 0.493 582 G N 1.665 110.475 108.800 0.017 0.000 2.779 582 G HA2 -0.164 3.796 3.960 0.000 0.000 0.284 582 G HA3 -0.164 3.796 3.960 0.000 0.000 0.284 582 G C 0.156 175.066 174.900 0.017 0.000 1.326 582 G CA -0.162 44.942 45.100 0.007 0.000 0.983 582 G HN 0.915 nan 8.290 nan 0.000 0.555 583 G N -1.022 107.787 108.800 0.016 0.000 2.749 583 G HA2 0.798 4.758 3.960 0.000 0.000 0.300 583 G HA3 0.798 4.758 3.960 0.000 0.000 0.300 583 G C 0.006 174.915 174.900 0.015 0.000 1.352 583 G CA 0.811 45.922 45.100 0.017 0.000 0.789 583 G HN 2.093 nan 8.290 nan 0.000 0.509 584 A N -1.254 121.574 122.820 0.013 0.000 2.531 584 A HA 0.507 4.827 4.320 0.000 0.000 0.236 584 A C 1.672 179.260 177.584 0.006 0.000 1.062 584 A CA 1.622 53.664 52.037 0.008 0.000 0.760 584 A CB -0.445 18.559 19.000 0.007 0.000 0.995 584 A HN 2.743 nan 8.150 nan 0.000 0.501 585 G N 0.874 109.676 108.800 0.002 0.000 2.168 585 G HA2 -0.290 3.670 3.960 0.000 0.000 0.263 585 G HA3 -0.290 3.670 3.960 0.000 0.000 0.263 585 G C 1.179 176.081 174.900 0.004 0.000 0.977 585 G CA 1.405 46.506 45.100 0.002 0.000 0.659 585 G HN 2.106 nan 8.290 nan 0.000 0.533 586 S N -0.497 115.207 115.700 0.006 0.000 2.453 586 S HA 0.328 4.798 4.470 0.000 0.000 0.231 586 S C 2.385 176.990 174.600 0.007 0.000 1.005 586 S CA 1.411 59.615 58.200 0.007 0.000 0.949 586 S CB -0.218 62.988 63.200 0.010 0.000 0.774 586 S HN 2.357 nan 8.310 nan 0.000 0.510 587 G N 0.375 109.179 108.800 0.006 0.000 2.179 587 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 587 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 587 G C -0.008 174.899 174.900 0.012 0.000 1.010 587 G CA 0.469 45.573 45.100 0.006 0.000 0.736 587 G HN 1.192 nan 8.290 nan 0.000 0.513 588 S N -1.038 114.672 115.700 0.018 0.000 2.540 588 S HA 0.976 5.447 4.470 0.000 0.000 0.275 588 S C -0.233 174.397 174.600 0.050 0.000 1.123 588 S CA 0.732 58.951 58.200 0.031 0.000 0.907 588 S CB 1.858 65.073 63.200 0.026 0.000 1.081 588 S HN 2.017 nan 8.310 nan 0.000 0.476 589 A N 2.387 125.251 122.820 0.073 0.000 2.610 589 A HA 0.777 5.098 4.320 0.000 0.000 0.291 589 A C -1.877 175.816 177.584 0.182 0.000 1.086 589 A CA -0.750 51.347 52.037 0.100 0.000 0.677 589 A CB 0.949 19.964 19.000 0.025 0.000 1.278 589 A HN 1.513 nan 8.150 nan 0.000 0.414 590 Y N -0.855 119.494 120.300 0.083 0.000 2.446 590 Y HA 0.827 5.377 4.550 0.000 0.000 0.345 590 Y C -0.252 175.731 175.900 0.139 0.000 0.984 590 Y CA -0.819 57.345 58.100 0.106 0.000 1.058 590 Y CB 1.537 40.077 38.460 0.133 0.000 1.220 590 Y HN 0.453 nan 8.280 nan 0.000 0.455 591 T N 4.728 119.409 114.554 0.213 0.000 2.829 591 T HA 0.443 4.794 4.350 0.000 0.000 0.282 591 T C -0.953 173.875 174.700 0.213 0.000 0.990 591 T CA -0.787 61.381 62.100 0.114 0.000 1.028 591 T CB 0.973 69.889 68.868 0.079 0.000 0.951 591 T HN 0.775 nan 8.240 nan 0.000 0.460 592 Q N 2.025 121.943 119.800 0.197 0.000 2.331 592 Q HA 0.726 5.066 4.340 0.000 0.000 0.272 592 Q C -1.690 174.428 176.000 0.196 0.000 1.062 592 Q CA -1.149 54.800 55.803 0.242 0.000 0.806 592 Q CB 1.614 30.552 28.738 0.334 0.000 1.312 592 Q HN 0.388 nan 8.270 nan 0.000 0.431 593 L N 2.867 124.169 121.223 0.131 0.000 2.287 593 L HA 0.625 4.966 4.340 0.000 0.000 0.287 593 L C -0.622 176.297 176.870 0.082 0.000 1.022 593 L CA 0.304 55.191 54.840 0.079 0.000 0.814 593 L CB 1.813 43.897 42.059 0.041 0.000 1.217 593 L HN 0.981 nan 8.230 nan 0.000 0.420 594 T N 2.028 116.632 114.554 0.084 0.000 2.940 594 T HA 0.984 5.334 4.350 0.000 0.000 0.288 594 T C -0.589 174.127 174.700 0.027 0.000 1.045 594 T CA -0.379 61.766 62.100 0.075 0.000 1.018 594 T CB 1.912 70.872 68.868 0.154 0.000 1.151 594 T HN 0.885 nan 8.240 nan 0.000 0.529 595 A N 1.116 123.943 122.820 0.012 0.000 2.549 595 A HA 0.713 5.033 4.320 0.000 0.000 0.297 595 A C -0.840 176.735 177.584 -0.015 0.000 1.061 595 A CA -0.963 51.067 52.037 -0.011 0.000 0.690 595 A CB 1.200 20.183 19.000 -0.028 0.000 1.287 595 A HN 1.129 nan 8.150 nan 0.000 0.402 596 I N 1.269 121.827 120.570 -0.020 0.000 2.519 596 I HA 0.587 4.757 4.170 0.000 0.000 0.287 596 I C 0.100 176.197 176.117 -0.034 0.000 1.047 596 I CA 0.255 61.541 61.300 -0.023 0.000 1.381 596 I CB 1.260 39.246 38.000 -0.024 0.000 1.417 596 I HN 0.624 nan 8.210 nan 0.000 0.540 597 S N 4.111 119.790 115.700 -0.035 0.000 2.543 597 S HA 0.561 5.031 4.470 0.000 0.000 0.271 597 S C 0.054 174.634 174.600 -0.033 0.000 1.148 597 S CA 0.137 58.312 58.200 -0.041 0.000 0.914 597 S CB 1.333 64.501 63.200 -0.053 0.000 1.096 597 S HN 1.287 nan 8.310 nan 0.000 0.471 598 G N 2.511 111.294 108.800 -0.029 0.000 2.283 598 G HA2 -0.242 3.718 3.960 0.000 0.000 0.280 598 G HA3 -0.242 3.718 3.960 0.000 0.000 0.280 598 G C 0.513 175.401 174.900 -0.020 0.000 1.029 598 G CA 0.757 45.844 45.100 -0.022 0.000 0.840 598 G HN 1.816 nan 8.290 nan 0.000 0.505 599 S N -2.428 113.259 115.700 -0.021 0.000 3.476 599 S HA -0.221 4.250 4.470 0.000 0.000 0.309 599 S C 0.764 175.352 174.600 -0.020 0.000 1.222 599 S CA 1.523 59.711 58.200 -0.021 0.000 0.922 599 S CB -1.415 61.774 63.200 -0.017 0.000 1.023 599 S HN 1.545 nan 8.310 nan 0.000 0.591 600 T N 3.442 117.984 114.554 -0.021 0.000 2.821 600 T HA 0.418 4.768 4.350 0.000 0.000 0.307 600 T C -2.342 172.349 174.700 -0.015 0.000 1.034 600 T CA -1.246 60.842 62.100 -0.019 0.000 0.953 600 T CB 1.547 70.401 68.868 -0.023 0.000 0.968 600 T HN 0.021 nan 8.240 nan 0.000 0.462 601 P HA 0.099 nan 4.420 nan 0.000 0.266 601 P C -0.106 177.207 177.300 0.022 0.000 1.195 601 P CA 0.266 63.371 63.100 0.008 0.000 0.768 601 P CB 0.427 32.136 31.700 0.015 0.000 0.838 602 D N 0.534 120.958 120.400 0.040 0.000 3.041 602 D HA -0.210 4.430 4.640 0.000 0.000 0.220 602 D C 1.283 177.587 176.300 0.007 0.000 1.157 602 D CA 1.363 55.398 54.000 0.057 0.000 0.876 602 D CB -1.708 39.148 40.800 0.093 0.000 1.107 602 D HN 0.513 nan 8.370 nan 0.000 0.422 603 A N -0.527 122.285 122.820 -0.013 0.000 1.940 603 A HA 0.051 4.372 4.320 0.000 0.000 0.219 603 A C 1.210 178.762 177.584 -0.052 0.000 1.176 603 A CA 1.433 53.448 52.037 -0.037 0.000 0.631 603 A CB 0.385 19.360 19.000 -0.040 0.000 0.814 603 A HN 0.230 nan 8.150 nan 0.000 0.446 604 V N 0.193 120.080 119.914 -0.045 0.000 2.604 604 V HA 0.619 4.740 4.120 0.000 0.000 0.305 604 V C -0.364 175.710 176.094 -0.032 0.000 1.043 604 V CA 0.022 62.286 62.300 -0.059 0.000 0.888 604 V CB 1.519 33.301 31.823 -0.068 0.000 0.995 604 V HN 0.596 nan 8.190 nan 0.000 0.429 605 S N 3.997 119.674 115.700 -0.038 0.000 2.547 605 S HA 0.767 5.237 4.470 0.000 0.000 0.270 605 S C -1.327 173.269 174.600 -0.006 0.000 1.150 605 S CA -0.763 57.437 58.200 -0.001 0.000 0.850 605 S CB 1.831 65.052 63.200 0.036 0.000 1.118 605 S HN 0.796 nan 8.310 nan 0.000 0.461 606 L N 1.359 122.597 121.223 0.025 0.000 2.307 606 L HA 0.814 5.154 4.340 0.000 0.000 0.284 606 L C -1.311 175.603 176.870 0.073 0.000 1.023 606 L CA -0.404 54.453 54.840 0.030 0.000 0.810 606 L CB 1.202 43.277 42.059 0.026 0.000 1.231 606 L HN 0.777 nan 8.230 nan 0.000 0.423 607 K N 3.546 123.990 120.400 0.072 0.000 2.267 607 K HA 0.739 5.059 4.320 0.000 0.000 0.246 607 K C -1.461 175.218 176.600 0.132 0.000 0.954 607 K CA -0.575 55.800 56.287 0.147 0.000 0.824 607 K CB 2.417 34.983 32.500 0.110 0.000 1.167 607 K HN 0.305 nan 8.250 nan 0.000 0.431 608 V N 2.531 122.558 119.914 0.188 0.000 2.482 608 V HA 0.383 4.503 4.120 0.000 0.000 0.295 608 V C 0.202 176.406 176.094 0.184 0.000 1.026 608 V CA -0.842 61.544 62.300 0.143 0.000 0.856 608 V CB 1.070 32.960 31.823 0.113 0.000 1.001 608 V HN 0.952 nan 8.190 nan 0.000 0.424 609 N N 2.675 121.453 118.700 0.130 0.000 2.869 609 N HA -0.192 4.549 4.740 0.000 0.000 0.249 609 N C 0.318 175.886 175.510 0.097 0.000 1.104 609 N CA 0.231 53.349 53.050 0.113 0.000 0.760 609 N CB -0.558 38.001 38.487 0.120 0.000 1.108 609 N HN 0.982 nan 8.380 nan 0.000 0.555 610 H N 1.983 120.996 119.070 -0.096 0.000 2.964 610 H HA -0.002 4.554 4.556 0.000 0.000 0.328 610 H C 0.564 175.761 175.328 -0.217 0.000 1.030 610 H CA 1.465 57.264 56.048 -0.416 0.000 1.445 610 H CB 0.523 29.939 29.762 -0.576 0.000 1.449 610 H HN 0.203 nan 8.280 nan 0.000 0.581 611 K N 3.340 123.287 120.400 -0.754 0.000 3.088 611 K HA -0.268 4.052 4.320 0.000 0.000 0.273 611 K C 0.121 176.611 176.600 -0.183 0.000 1.111 611 K CA 1.122 57.135 56.287 -0.458 0.000 0.803 611 K CB -0.964 31.242 32.500 -0.491 0.000 1.226 611 K HN 0.927 nan 8.250 nan 0.000 0.485 612 D N -1.247 119.093 120.400 -0.100 0.000 2.911 612 D HA -0.220 4.420 4.640 0.000 0.000 0.227 612 D C 1.033 177.319 176.300 -0.023 0.000 1.164 612 D CA 1.346 55.328 54.000 -0.030 0.000 0.782 612 D CB -1.339 39.447 40.800 -0.023 0.000 1.094 612 D HN 0.585 nan 8.370 nan 0.000 0.425 613 C N -1.299 117.985 119.300 -0.028 0.000 2.472 613 C HA 0.286 4.746 4.460 0.000 0.000 0.278 613 C C 1.703 176.700 174.990 0.013 0.000 1.447 613 C CA 0.611 59.625 59.018 -0.007 0.000 1.773 613 C CB -0.791 26.949 27.740 0.001 0.000 1.793 613 C HN 0.534 nan 8.230 nan 0.000 0.544 614 R N 0.082 120.595 120.500 0.022 0.000 3.875 614 R HA -0.126 4.214 4.340 0.000 0.000 0.321 614 R C 0.503 176.825 176.300 0.036 0.000 1.196 614 R CA 0.622 56.740 56.100 0.031 0.000 0.868 614 R CB -1.980 28.334 30.300 0.023 0.000 1.333 614 R HN 0.855 nan 8.270 nan 0.000 0.522 615 G N -1.131 107.693 108.800 0.041 0.000 2.630 615 G HA2 0.788 4.748 3.960 0.000 0.000 0.296 615 G HA3 0.788 4.748 3.960 0.000 0.000 0.296 615 G C -1.246 173.686 174.900 0.053 0.000 1.285 615 G CA -0.077 45.050 45.100 0.044 0.000 0.958 615 G HN 0.240 nan 8.290 nan 0.000 0.479 616 A N 0.001 122.853 122.820 0.053 0.000 2.276 616 A HA 0.673 4.993 4.320 0.000 0.000 0.316 616 A C -0.054 177.559 177.584 0.049 0.000 1.229 616 A CA -0.508 51.562 52.037 0.056 0.000 0.851 616 A CB 0.900 19.934 19.000 0.057 0.000 1.165 616 A HN 0.641 nan 8.150 nan 0.000 0.513 617 E N 3.005 123.226 120.200 0.035 0.000 2.130 617 E HA 0.493 4.843 4.350 0.000 0.000 0.284 617 E C -1.167 175.444 176.600 0.019 0.000 1.018 617 E CA -0.281 56.127 56.400 0.012 0.000 0.817 617 E CB 0.480 30.154 29.700 -0.044 0.000 1.078 617 E HN 0.596 nan 8.360 nan 0.000 0.396 618 I N 6.960 127.558 120.570 0.046 0.000 2.378 618 I HA 0.341 4.511 4.170 0.000 0.000 0.291 618 I C -1.905 174.247 176.117 0.059 0.000 0.992 618 I CA -2.219 59.115 61.300 0.058 0.000 1.154 618 I CB 1.572 39.631 38.000 0.097 0.000 1.315 618 I HN 0.479 nan 8.210 nan 0.000 0.448 619 P HA 0.323 nan 4.420 nan 0.000 0.284 619 P C -1.195 176.112 177.300 0.011 0.000 1.253 619 P CA -0.169 62.869 63.100 -0.102 0.000 0.800 619 P CB 0.784 32.412 31.700 -0.120 0.000 0.961 620 F N 0.164 120.131 119.950 0.028 0.000 2.579 620 F HA 0.548 5.075 4.527 0.000 0.000 0.324 620 F C -0.405 175.459 175.800 0.105 0.000 1.058 620 F CA -1.834 56.221 58.000 0.091 0.000 0.944 620 F CB 0.372 39.457 39.000 0.141 0.000 1.245 620 F HN -0.022 nan 8.300 nan 0.000 0.477 621 V N 2.787 122.955 119.914 0.424 0.000 2.493 621 V HA 0.051 4.171 4.120 0.000 0.000 0.292 621 V C -1.536 174.851 176.094 0.488 0.000 1.016 621 V CA -0.714 61.788 62.300 0.337 0.000 1.097 621 V CB 0.563 32.617 31.823 0.385 0.000 0.947 621 V HN 0.713 nan 8.190 nan 0.000 0.479 622 P HA -0.004 nan 4.420 nan 0.000 0.231 622 P C 0.116 177.680 177.300 0.440 0.000 1.158 622 P CA 1.040 64.320 63.100 0.301 0.000 0.763 622 P CB 0.314 32.073 31.700 0.098 0.000 0.805 623 D N -2.069 118.578 120.400 0.412 0.000 2.798 623 D HA 0.199 4.839 4.640 0.000 0.000 0.308 623 D C -0.530 175.976 176.300 0.342 0.000 1.187 623 D CA -0.791 53.425 54.000 0.359 0.000 1.033 623 D CB 1.070 42.012 40.800 0.236 0.000 1.445 623 D HN -0.380 nan 8.370 nan 0.000 0.550 624 I N 1.593 122.284 120.570 0.200 0.000 2.662 624 I HA 0.180 4.350 4.170 0.000 0.000 0.285 624 I C 0.776 176.751 176.117 -0.236 0.000 1.161 624 I CA -0.189 61.103 61.300 -0.014 0.000 1.415 624 I CB -0.790 37.190 38.000 -0.033 0.000 1.385 624 I HN 0.321 nan 8.210 nan 0.000 0.552 625 A N 5.678 128.095 122.820 -0.672 0.000 2.450 625 A HA 0.286 4.606 4.320 0.000 0.000 0.255 625 A C 0.654 177.879 177.584 -0.599 0.000 1.096 625 A CA -0.162 51.641 52.037 -0.391 0.000 0.778 625 A CB 0.297 19.145 19.000 -0.254 0.000 1.031 625 A HN 0.760 nan 8.150 nan 0.000 0.494 626 S N 1.048 116.159 115.700 -0.982 0.000 2.592 626 S HA 0.148 4.619 4.470 0.000 0.000 0.271 626 S C 0.797 175.064 174.600 -0.556 0.000 1.326 626 S CA -0.465 57.241 58.200 -0.824 0.000 1.024 626 S CB 0.383 62.937 63.200 -1.076 0.000 0.921 626 S HN 0.657 nan 8.310 nan 0.000 0.527 627 D N 1.762 121.977 120.400 -0.308 0.000 2.158 627 D HA -0.141 4.499 4.640 0.000 0.000 0.197 627 D C 1.417 177.665 176.300 -0.087 0.000 0.995 627 D CA 1.550 55.460 54.000 -0.151 0.000 0.846 627 D CB -0.249 40.492 40.800 -0.099 0.000 0.941 627 D HN 0.824 nan 8.370 nan 0.000 0.456 628 D N -0.440 119.891 120.400 -0.114 0.000 2.363 628 D HA -0.134 4.506 4.640 0.000 0.000 0.226 628 D C 1.877 178.289 176.300 0.186 0.000 1.020 628 D CA 0.103 54.112 54.000 0.016 0.000 0.892 628 D CB -0.973 39.836 40.800 0.015 0.000 0.900 628 D HN 0.343 nan 8.370 nan 0.000 0.531 629 F N 0.443 120.385 119.950 -0.013 0.000 2.259 629 F HA 0.098 4.625 4.527 0.000 0.000 0.298 629 F C 1.591 177.394 175.800 0.005 0.000 1.088 629 F CA -0.260 57.737 58.000 -0.005 0.000 1.358 629 F CB 0.307 39.301 39.000 -0.011 0.000 1.040 629 F HN -0.070 nan 8.300 nan 0.000 0.505 630 I N 1.049 121.743 120.570 0.206 0.000 2.474 630 I HA -0.029 4.141 4.170 0.000 0.000 0.287 630 I C 0.957 177.126 176.117 0.088 0.000 1.048 630 I CA 0.171 61.547 61.300 0.126 0.000 1.383 630 I CB 1.267 39.336 38.000 0.114 0.000 1.412 630 I HN -0.009 nan 8.210 nan 0.000 0.531 631 K N 4.681 125.118 120.400 0.062 0.000 2.157 631 K HA 0.100 4.420 4.320 0.000 0.000 0.207 631 K C -0.095 176.527 176.600 0.037 0.000 1.030 631 K CA 0.263 56.577 56.287 0.044 0.000 0.965 631 K CB 0.271 32.789 32.500 0.029 0.000 0.877 631 K HN 0.605 nan 8.250 nan 0.000 0.460 632 D N 0.769 121.189 120.400 0.033 0.000 2.268 632 D HA 0.173 4.813 4.640 0.000 0.000 0.249 632 D C -0.616 175.708 176.300 0.040 0.000 1.008 632 D CA -0.228 53.790 54.000 0.031 0.000 0.939 632 D CB 1.987 42.800 40.800 0.022 0.000 1.170 632 D HN 0.040 nan 8.370 nan 0.000 0.468 633 S N -0.126 115.597 115.700 0.038 0.000 2.584 633 S HA 0.098 4.569 4.470 0.000 0.000 0.270 633 S C 0.781 175.412 174.600 0.051 0.000 1.346 633 S CA -0.239 57.987 58.200 0.044 0.000 1.018 633 S CB 0.938 64.160 63.200 0.036 0.000 0.899 633 S HN 0.539 nan 8.310 nan 0.000 0.542 634 S N -0.287 115.452 115.700 0.064 0.000 3.698 634 S HA -0.168 4.302 4.470 0.000 0.000 0.338 634 S C -0.230 174.429 174.600 0.098 0.000 1.089 634 S CA 0.428 58.674 58.200 0.076 0.000 0.991 634 S CB -1.653 61.581 63.200 0.058 0.000 0.909 634 S HN 0.772 nan 8.310 nan 0.000 0.485 635 C N 1.146 120.513 119.300 0.111 0.000 2.898 635 C HA 0.910 5.370 4.460 0.000 0.000 0.304 635 C C -0.359 174.749 174.990 0.197 0.000 1.237 635 C CA -0.899 58.181 59.018 0.104 0.000 1.529 635 C CB 1.420 29.178 27.740 0.031 0.000 2.021 635 C HN 0.676 nan 8.230 nan 0.000 0.474 636 F N 1.131 121.120 119.950 0.065 0.000 2.576 636 F HA 0.877 5.404 4.527 0.000 0.000 0.313 636 F C -1.290 174.572 175.800 0.105 0.000 1.078 636 F CA -1.292 56.757 58.000 0.083 0.000 0.921 636 F CB 1.070 40.111 39.000 0.069 0.000 1.232 636 F HN 0.383 nan 8.300 nan 0.000 0.459 637 L N 5.618 127.004 121.223 0.272 0.000 2.377 637 L HA 0.646 4.986 4.340 0.000 0.000 0.270 637 L C -2.715 174.389 176.870 0.390 0.000 0.991 637 L CA -2.500 52.464 54.840 0.207 0.000 0.851 637 L CB 1.602 43.782 42.059 0.203 0.000 1.218 637 L HN 0.449 nan 8.230 nan 0.000 0.420 638 P HA 0.226 nan 4.420 nan 0.000 0.271 638 P C -1.768 175.801 177.300 0.448 0.000 1.216 638 P CA 0.190 63.509 63.100 0.365 0.000 0.776 638 P CB 0.561 32.459 31.700 0.330 0.000 0.881 639 Y N -0.228 120.207 120.300 0.224 0.000 2.588 639 Y HA 0.552 5.102 4.550 0.000 0.000 0.343 639 Y C -1.302 174.731 175.900 0.223 0.000 1.065 639 Y CA -1.574 56.698 58.100 0.286 0.000 1.038 639 Y CB 1.171 39.784 38.460 0.255 0.000 1.297 639 Y HN 0.420 nan 8.280 nan 0.000 0.467 640 W N 3.933 125.386 121.300 0.256 0.000 2.351 640 W HA 0.402 5.062 4.660 0.000 0.000 0.311 640 W C -1.064 175.532 176.519 0.129 0.000 1.168 640 W CA -0.396 56.985 57.345 0.059 0.000 1.200 640 W CB 1.635 31.246 29.460 0.253 0.000 1.221 640 W HN 0.893 nan 8.180 nan 0.000 0.519 641 E N 4.591 124.400 120.200 -0.652 0.000 2.256 641 E HA 0.011 4.361 4.350 0.000 0.000 0.243 641 E C 0.564 176.598 176.600 -0.943 0.000 0.925 641 E CA -0.170 55.917 56.400 -0.521 0.000 0.748 641 E CB 0.474 29.942 29.700 -0.387 0.000 1.206 641 E HN 0.602 nan 8.360 nan 0.000 0.428 642 N N 3.257 121.528 118.700 -0.716 0.000 2.149 642 N HA -0.224 4.516 4.740 0.000 0.000 0.188 642 N C 1.534 176.902 175.510 -0.237 0.000 1.019 642 N CA 1.856 54.644 53.050 -0.436 0.000 0.857 642 N CB 0.054 38.605 38.487 0.106 0.000 0.997 642 N HN 0.538 nan 8.380 nan 0.000 0.426 643 N N -0.511 118.082 118.700 -0.178 0.000 2.573 643 N HA -0.079 4.661 4.740 0.000 0.000 0.187 643 N C 0.462 175.891 175.510 -0.135 0.000 1.107 643 N CA 1.340 54.325 53.050 -0.109 0.000 0.918 643 N CB -0.337 38.109 38.487 -0.069 0.000 0.966 643 N HN 0.309 nan 8.380 nan 0.000 0.448 644 S N -3.340 112.225 115.700 -0.226 0.000 2.787 644 S HA 0.136 4.606 4.470 0.000 0.000 0.255 644 S C 0.028 174.480 174.600 -0.246 0.000 1.051 644 S CA -0.021 58.060 58.200 -0.198 0.000 1.124 644 S CB -0.546 62.539 63.200 -0.191 0.000 1.104 644 S HN 0.109 nan 8.310 nan 0.000 0.623 645 T N 1.433 115.771 114.554 -0.360 0.000 3.882 645 T HA -0.142 4.208 4.350 0.000 0.000 0.366 645 T C -0.075 174.362 174.700 -0.438 0.000 0.760 645 T CA 1.060 62.954 62.100 -0.343 0.000 1.931 645 T CB -2.296 66.565 68.868 -0.011 0.000 1.807 645 T HN 0.607 nan 8.240 nan 0.000 0.790 646 S N 0.063 115.319 115.700 -0.740 0.000 2.566 646 S HA 0.786 5.256 4.470 0.000 0.000 0.298 646 S C -0.546 173.705 174.600 -0.581 0.000 1.083 646 S CA -0.977 56.929 58.200 -0.490 0.000 0.978 646 S CB 2.088 65.080 63.200 -0.347 0.000 1.073 646 S HN 0.314 nan 8.310 nan 0.000 0.491 647 L N 3.003 124.051 121.223 -0.292 0.000 2.296 647 L HA 0.576 4.916 4.340 0.000 0.000 0.286 647 L C -0.402 176.270 176.870 -0.330 0.000 1.023 647 L CA -0.075 54.613 54.840 -0.252 0.000 0.812 647 L CB 0.655 42.623 42.059 -0.152 0.000 1.223 647 L HN 0.494 nan 8.230 nan 0.000 0.421 648 K N 3.265 123.353 120.400 -0.521 0.000 2.303 648 K HA 0.919 5.239 4.320 0.000 0.000 0.233 648 K C -1.155 175.168 176.600 -0.461 0.000 1.046 648 K CA -0.878 55.036 56.287 -0.622 0.000 0.895 648 K CB 1.680 33.491 32.500 -1.149 0.000 1.220 648 K HN 0.528 nan 8.250 nan 0.000 0.470 649 A N 1.222 123.906 122.820 -0.226 0.000 2.414 649 A HA 0.395 4.715 4.320 0.000 0.000 0.286 649 A C -1.431 176.321 177.584 0.281 0.000 1.073 649 A CA -0.673 51.431 52.037 0.112 0.000 0.727 649 A CB 0.743 19.779 19.000 0.060 0.000 1.215 649 A HN 0.467 nan 8.150 nan 0.000 0.430 650 L N 3.785 125.293 121.223 0.476 0.000 2.313 650 L HA 0.610 4.951 4.340 0.000 0.000 0.282 650 L C -0.759 176.271 176.870 0.267 0.000 1.092 650 L CA 0.231 55.280 54.840 0.349 0.000 0.831 650 L CB 0.898 43.113 42.059 0.261 0.000 1.159 650 L HN 0.406 nan 8.230 nan 0.000 0.442 651 V N 5.708 125.737 119.914 0.191 0.000 2.495 651 V HA 0.413 4.533 4.120 0.000 0.000 0.298 651 V C -0.110 176.057 176.094 0.122 0.000 1.031 651 V CA -0.840 61.564 62.300 0.174 0.000 0.871 651 V CB 1.629 33.524 31.823 0.120 0.000 0.988 651 V HN 0.737 nan 8.190 nan 0.000 0.432 652 K N 4.919 125.391 120.400 0.120 0.000 2.347 652 K HA 0.408 4.728 4.320 0.000 0.000 0.262 652 K C 0.063 176.708 176.600 0.076 0.000 1.052 652 K CA -0.558 55.779 56.287 0.083 0.000 0.946 652 K CB 0.512 33.057 32.500 0.075 0.000 1.220 652 K HN 0.597 nan 8.250 nan 0.000 0.450 653 K N 3.558 123.994 120.400 0.060 0.000 2.344 653 K HA -0.008 4.313 4.320 0.000 0.000 0.260 653 K C -1.647 174.980 176.600 0.045 0.000 0.988 653 K CA -1.295 55.023 56.287 0.051 0.000 0.909 653 K CB 0.222 32.744 32.500 0.037 0.000 0.968 653 K HN 0.381 nan 8.250 nan 0.000 0.505 654 P HA -0.206 nan 4.420 nan 0.000 0.221 654 P C 0.308 177.625 177.300 0.028 0.000 1.145 654 P CA 1.559 64.680 63.100 0.035 0.000 0.795 654 P CB -0.262 31.457 31.700 0.031 0.000 0.775 655 N N -1.635 117.081 118.700 0.026 0.000 2.398 655 N HA 0.098 4.838 4.740 0.000 0.000 0.188 655 N C 1.247 176.770 175.510 0.022 0.000 1.122 655 N CA 0.525 53.587 53.050 0.021 0.000 0.866 655 N CB -0.278 38.219 38.487 0.017 0.000 0.970 655 N HN 0.053 nan 8.380 nan 0.000 0.462 656 G N 0.364 109.179 108.800 0.027 0.000 2.217 656 G HA2 -0.296 3.664 3.960 0.000 0.000 0.246 656 G HA3 -0.296 3.664 3.960 0.000 0.000 0.246 656 G C -0.281 174.635 174.900 0.026 0.000 0.990 656 G CA -0.036 45.080 45.100 0.026 0.000 0.627 656 G HN 0.515 nan 8.290 nan 0.000 0.522 657 E N 0.085 120.300 120.200 0.025 0.000 2.366 657 E HA 0.503 4.853 4.350 0.000 0.000 0.266 657 E C -0.259 176.359 176.600 0.031 0.000 1.051 657 E CA -0.611 55.803 56.400 0.023 0.000 0.884 657 E CB 1.211 30.922 29.700 0.019 0.000 1.006 657 E HN 0.108 nan 8.360 nan 0.000 0.417 658 L N 2.607 123.847 121.223 0.028 0.000 2.312 658 L HA 0.406 4.746 4.340 0.000 0.000 0.281 658 L C -0.418 176.473 176.870 0.035 0.000 1.070 658 L CA -0.267 54.594 54.840 0.036 0.000 0.805 658 L CB 1.574 43.649 42.059 0.026 0.000 1.174 658 L HN 0.284 nan 8.230 nan 0.000 0.434 659 V N 4.615 124.559 119.914 0.050 0.000 2.932 659 V HA 0.583 4.703 4.120 0.000 0.000 0.307 659 V C -0.979 175.158 176.094 0.071 0.000 1.147 659 V CA -0.735 61.592 62.300 0.045 0.000 0.951 659 V CB 2.444 34.286 31.823 0.032 0.000 1.031 659 V HN 0.767 nan 8.190 nan 0.000 0.426 660 R N 5.892 126.435 120.500 0.071 0.000 2.343 660 R HA 0.733 5.073 4.340 0.000 0.000 0.320 660 R C -1.088 175.241 176.300 0.049 0.000 0.956 660 R CA -0.445 55.723 56.100 0.113 0.000 0.836 660 R CB 1.527 31.924 30.300 0.162 0.000 1.151 660 R HN 0.591 nan 8.270 nan 0.000 0.450 661 L N 0.932 122.168 121.223 0.020 0.000 2.286 661 L HA 0.557 4.897 4.340 0.000 0.000 0.265 661 L C 0.135 176.946 176.870 -0.098 0.000 1.012 661 L CA -1.072 53.743 54.840 -0.042 0.000 0.818 661 L CB 2.175 44.199 42.059 -0.059 0.000 1.337 661 L HN 0.466 nan 8.230 nan 0.000 0.438 662 T N 1.384 115.872 114.554 -0.111 0.000 2.771 662 T HA 0.256 4.606 4.350 0.000 0.000 0.291 662 T C 0.486 175.100 174.700 -0.144 0.000 0.954 662 T CA -0.243 61.771 62.100 -0.144 0.000 1.045 662 T CB 1.669 70.465 68.868 -0.120 0.000 0.917 662 T HN 0.358 nan 8.240 nan 0.000 0.484 663 L N 3.526 124.651 121.223 -0.163 0.000 2.269 663 L HA 0.659 5.000 4.340 0.000 0.000 0.200 663 L C 0.660 177.464 176.870 -0.109 0.000 1.069 663 L CA 0.941 55.695 54.840 -0.145 0.000 0.804 663 L CB -0.114 41.866 42.059 -0.132 0.000 0.987 663 L HN 0.713 nan 8.230 nan 0.000 0.468 664 A N -1.536 121.219 122.820 -0.108 0.000 2.486 664 A HA 0.730 5.050 4.320 0.000 0.000 0.300 664 A C -0.697 176.839 177.584 -0.080 0.000 1.048 664 A CA 0.177 52.171 52.037 -0.072 0.000 0.696 664 A CB 1.042 20.018 19.000 -0.039 0.000 1.278 664 A HN 0.243 nan 8.150 nan 0.000 0.405 665 T N -0.578 113.941 114.554 -0.058 0.000 2.841 665 T HA 0.707 5.057 4.350 0.000 0.000 0.296 665 T C -0.049 174.633 174.700 -0.029 0.000 1.166 665 T CA -0.751 61.313 62.100 -0.060 0.000 1.007 665 T CB 0.562 69.387 68.868 -0.071 0.000 1.253 665 T HN 0.546 nan 8.240 nan 0.000 0.511 666 L N 0.000 121.207 121.223 -0.026 0.000 2.949 666 L HA 0.000 4.340 4.340 0.000 0.000 0.249 666 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 666 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 666 L HN 0.000 nan 8.230 nan 0.000 0.502