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 1qa2_1_A DATA FIRST_RESID 113 DATA SEQUENCE YSIEADKKFK YSVKLSDYPT LQDAASAAVD GLLIDRDYNF YGGETVDFGG DATA SEQUENCE KVLTIECKAK FIGDGNLIFT KLGKGSRIAG VFMESTTTPW VIKPWTDDNQ DATA SEQUENCE WLTDAAAVVA TLKQSKTDGY QPTVSDYVKF PGIETLLPPN AKGQNITSTL DATA SEQUENCE EIRECIGVEV HRASGLMAGF LFRGCHFCKM VDANNPSGGK DGIITFENLS DATA SEQUENCE GDWGKGNYVI GGRTSYGSVS SVQFLRNNGG 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 XLTIDAPNST VSGITGMVDP SRINVANLAE EGLGNIRANS FGYDSAAIKL DATA SEQUENCE RIHKLSKTLD SGALYSHING GAGSGSAYTQ LTAISGSTPD AVSLKVNHKD DATA SEQUENCE CRGAEIPFVP DIASDDFIKD SSCFLPYWEN NSTSLKALVK KPNGELVRLT DATA SEQUENCE LATL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 113 Y HA 0.000 nan 4.550 nan 0.000 0.201 113 Y C 0.000 175.915 175.900 0.026 0.000 1.272 113 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 113 Y CB 0.000 38.479 38.460 0.032 0.000 1.050 114 S N 1.711 117.417 115.700 0.010 0.000 2.380 114 S HA -0.228 4.242 4.470 0.000 0.000 0.229 114 S C 1.651 176.180 174.600 -0.118 0.000 1.043 114 S CA 1.766 59.929 58.200 -0.060 0.000 1.038 114 S CB -0.699 62.520 63.200 0.032 0.000 0.872 114 S HN 0.454 nan 8.310 nan 0.000 0.456 115 I N 2.592 123.115 120.570 -0.077 0.000 2.163 115 I HA -0.153 4.018 4.170 0.000 0.000 0.243 115 I C 2.870 178.909 176.117 -0.129 0.000 1.085 115 I CA 1.907 63.166 61.300 -0.068 0.000 1.347 115 I CB -1.544 36.434 38.000 -0.037 0.000 1.044 115 I HN 0.589 nan 8.210 nan 0.000 0.408 116 E N 1.212 121.291 120.200 -0.202 0.000 2.047 116 E HA -0.181 4.169 4.350 0.000 0.000 0.191 116 E C 2.323 178.666 176.600 -0.427 0.000 0.987 116 E CA 1.355 57.593 56.400 -0.270 0.000 0.799 116 E CB 0.059 29.612 29.700 -0.244 0.000 0.752 116 E HN 0.380 nan 8.360 nan 0.000 0.449 117 A N 1.525 123.969 122.820 -0.627 0.000 1.908 117 A HA -0.227 4.094 4.320 0.000 0.000 0.218 117 A C 1.844 179.268 177.584 -0.267 0.000 1.181 117 A CA 1.965 53.659 52.037 -0.572 0.000 0.627 117 A CB -0.675 18.049 19.000 -0.460 0.000 0.818 117 A HN 0.310 nan 8.150 nan 0.000 0.445 118 D N -0.392 119.924 120.400 -0.141 0.000 2.221 118 D HA -0.102 4.538 4.640 0.000 0.000 0.204 118 D C 1.688 178.040 176.300 0.088 0.000 0.982 118 D CA 1.245 55.264 54.000 0.032 0.000 0.857 118 D CB -0.116 40.726 40.800 0.069 0.000 0.934 118 D HN 0.566 nan 8.370 nan 0.000 0.475 119 K N -0.117 120.248 120.400 -0.058 0.000 2.361 119 K HA 0.060 4.380 4.320 0.000 0.000 0.194 119 K C 1.620 178.155 176.600 -0.109 0.000 1.032 119 K CA 0.187 56.447 56.287 -0.045 0.000 1.048 119 K CB 0.563 33.021 32.500 -0.070 0.000 0.842 119 K HN 0.144 nan 8.250 nan 0.000 0.526 120 K N -0.451 119.775 120.400 -0.290 0.000 2.373 120 K HA 0.173 4.493 4.320 0.000 0.000 0.200 120 K C -0.257 176.117 176.600 -0.377 0.000 1.054 120 K CA -0.197 55.856 56.287 -0.391 0.000 1.065 120 K CB 0.399 32.548 32.500 -0.586 0.000 0.886 120 K HN -0.205 nan 8.250 nan 0.000 0.546 121 F N 2.116 122.059 119.950 -0.012 0.000 2.492 121 F HA 0.407 4.934 4.527 0.000 0.000 0.327 121 F C 0.176 175.983 175.800 0.012 0.000 1.079 121 F CA -1.745 56.233 58.000 -0.037 0.000 0.967 121 F CB 1.579 40.508 39.000 -0.118 0.000 1.169 121 F HN -0.227 nan 8.300 nan 0.000 0.472 122 K N 1.745 122.297 120.400 0.253 0.000 2.368 122 K HA 0.186 4.506 4.320 0.000 0.000 0.282 122 K C -1.550 175.146 176.600 0.159 0.000 1.035 122 K CA 0.180 56.594 56.287 0.212 0.000 0.973 122 K CB -0.070 32.514 32.500 0.140 0.000 0.957 122 K HN 0.491 nan 8.250 nan 0.000 0.474 123 Y N 2.410 122.752 120.300 0.070 0.000 2.316 123 Y HA 0.320 4.870 4.550 0.000 0.000 0.331 123 Y C 0.493 176.421 175.900 0.046 0.000 1.083 123 Y CA 0.140 58.275 58.100 0.058 0.000 1.206 123 Y CB 1.553 40.041 38.460 0.047 0.000 1.195 123 Y HN 0.601 nan 8.280 nan 0.000 0.497 124 S N 2.869 118.650 115.700 0.136 0.000 2.548 124 S HA 0.598 5.068 4.470 0.000 0.000 0.278 124 S C -1.398 173.260 174.600 0.097 0.000 1.150 124 S CA -0.843 57.420 58.200 0.104 0.000 0.907 124 S CB 0.483 63.724 63.200 0.070 0.000 1.108 124 S HN 0.613 nan 8.310 nan 0.000 0.459 125 V N 2.086 122.068 119.914 0.113 0.000 2.881 125 V HA 0.880 5.000 4.120 0.000 0.000 0.316 125 V C -0.830 175.364 176.094 0.165 0.000 1.070 125 V CA -0.918 61.482 62.300 0.166 0.000 0.976 125 V CB 1.547 33.468 31.823 0.164 0.000 1.038 125 V HN 0.995 nan 8.190 nan 0.000 0.446 126 K N 2.529 123.071 120.400 0.236 0.000 2.371 126 K HA 0.574 4.894 4.320 0.000 0.000 0.251 126 K C 0.114 176.887 176.600 0.288 0.000 0.934 126 K CA -0.858 55.541 56.287 0.187 0.000 0.798 126 K CB 2.422 34.988 32.500 0.110 0.000 1.204 126 K HN 0.490 nan 8.250 nan 0.000 0.427 127 L N 2.525 123.884 121.223 0.228 0.000 2.127 127 L HA -0.216 4.124 4.340 0.000 0.000 0.211 127 L C 2.072 179.090 176.870 0.247 0.000 1.089 127 L CA 2.362 57.361 54.840 0.265 0.000 0.757 127 L CB -0.663 41.509 42.059 0.189 0.000 0.899 127 L HN 0.938 nan 8.230 nan 0.000 0.434 128 S N -2.048 113.743 115.700 0.153 0.000 2.465 128 S HA -0.155 4.315 4.470 0.000 0.000 0.241 128 S C 1.470 176.077 174.600 0.012 0.000 1.000 128 S CA 1.167 59.420 58.200 0.088 0.000 0.964 128 S CB -0.589 62.642 63.200 0.052 0.000 0.763 128 S HN 0.519 nan 8.310 nan 0.000 0.512 129 D N 0.066 120.426 120.400 -0.067 0.000 2.340 129 D HA 0.213 4.853 4.640 0.000 0.000 0.220 129 D C -0.505 175.369 176.300 -0.711 0.000 1.039 129 D CA 0.400 54.154 54.000 -0.411 0.000 0.866 129 D CB 0.123 40.543 40.800 -0.633 0.000 0.913 129 D HN 0.506 nan 8.370 nan 0.000 0.523 130 Y N -0.571 119.766 120.300 0.061 0.000 2.570 130 Y HA 0.288 4.838 4.550 0.000 0.000 0.345 130 Y C -1.480 174.481 175.900 0.102 0.000 1.014 130 Y CA -1.931 56.209 58.100 0.066 0.000 1.063 130 Y CB 1.525 40.015 38.460 0.050 0.000 1.272 130 Y HN -0.294 nan 8.280 nan 0.000 0.477 131 P HA -0.008 nan 4.420 nan 0.000 0.219 131 P C 0.176 177.653 177.300 0.296 0.000 1.154 131 P CA 1.039 64.266 63.100 0.212 0.000 0.826 131 P CB 0.580 32.370 31.700 0.149 0.000 0.795 132 T N -3.525 111.198 114.554 0.283 0.000 2.930 132 T HA 0.370 4.720 4.350 0.000 0.000 0.290 132 T C 0.702 175.467 174.700 0.108 0.000 1.052 132 T CA -0.799 61.487 62.100 0.311 0.000 1.017 132 T CB 1.413 70.409 68.868 0.213 0.000 1.137 132 T HN -0.180 nan 8.240 nan 0.000 0.511 133 L N 0.777 121.931 121.223 -0.114 0.000 2.093 133 L HA 0.097 4.437 4.340 0.000 0.000 0.208 133 L C 2.644 179.333 176.870 -0.302 0.000 1.085 133 L CA 1.903 56.519 54.840 -0.374 0.000 0.755 133 L CB -1.178 40.488 42.059 -0.656 0.000 0.904 133 L HN 0.909 nan 8.230 nan 0.000 0.435 134 Q N -0.230 119.433 119.800 -0.228 0.000 2.084 134 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 134 Q C 1.834 177.690 176.000 -0.240 0.000 0.978 134 Q CA 2.108 57.749 55.803 -0.270 0.000 0.844 134 Q CB -0.334 28.305 28.738 -0.165 0.000 0.898 134 Q HN 0.552 nan 8.270 nan 0.000 0.426 135 D N -0.285 120.026 120.400 -0.149 0.000 2.097 135 D HA -0.157 4.483 4.640 0.000 0.000 0.195 135 D C 1.634 177.658 176.300 -0.460 0.000 0.989 135 D CA 1.566 55.476 54.000 -0.150 0.000 0.827 135 D CB -0.310 40.526 40.800 0.061 0.000 0.966 135 D HN 0.418 nan 8.370 nan 0.000 0.456 136 A N 1.283 123.739 122.820 -0.607 0.000 1.902 136 A HA -0.077 4.243 4.320 0.000 0.000 0.217 136 A C 2.363 179.656 177.584 -0.484 0.000 1.181 136 A CA 2.335 53.835 52.037 -0.895 0.000 0.623 136 A CB -0.732 18.006 19.000 -0.437 0.000 0.818 136 A HN 0.243 nan 8.150 nan 0.000 0.443 137 A N -0.544 122.056 122.820 -0.367 0.000 1.908 137 A HA -0.100 4.220 4.320 0.000 0.000 0.218 137 A C 2.432 179.877 177.584 -0.232 0.000 1.181 137 A CA 2.158 54.008 52.037 -0.312 0.000 0.627 137 A CB -0.892 17.682 19.000 -0.710 0.000 0.818 137 A HN 0.460 nan 8.150 nan 0.000 0.445 138 S N -0.386 115.164 115.700 -0.251 0.000 2.402 138 S HA 0.022 4.492 4.470 0.000 0.000 0.229 138 S C 2.130 176.661 174.600 -0.115 0.000 1.021 138 S CA 1.065 59.170 58.200 -0.159 0.000 0.974 138 S CB -0.301 62.820 63.200 -0.132 0.000 0.800 138 S HN 0.790 nan 8.310 nan 0.000 0.484 139 A N 1.184 123.901 122.820 -0.172 0.000 2.072 139 A HA 0.557 4.877 4.320 0.000 0.000 0.216 139 A C 1.187 178.751 177.584 -0.033 0.000 1.156 139 A CA 0.495 52.478 52.037 -0.089 0.000 0.701 139 A CB -0.533 18.393 19.000 -0.124 0.000 0.816 139 A HN 0.472 nan 8.150 nan 0.000 0.458 140 A N -0.590 122.194 122.820 -0.060 0.000 2.498 140 A HA 0.418 4.738 4.320 0.000 0.000 0.239 140 A C 0.959 178.561 177.584 0.030 0.000 1.068 140 A CA 0.464 52.506 52.037 0.008 0.000 0.766 140 A CB 0.438 19.448 19.000 0.017 0.000 1.003 140 A HN 0.484 nan 8.150 nan 0.000 0.497 141 V N 0.970 120.917 119.914 0.055 0.000 3.137 141 V HA 0.094 4.214 4.120 0.000 0.000 0.236 141 V C 1.321 177.419 176.094 0.007 0.000 1.260 141 V CA 1.445 63.756 62.300 0.018 0.000 1.244 141 V CB 0.265 32.091 31.823 0.004 0.000 1.016 141 V HN 1.011 nan 8.190 nan 0.000 0.477 142 D N -0.417 120.013 120.400 0.050 0.000 3.118 142 D HA 0.223 4.863 4.640 0.000 0.000 0.222 142 D C 0.920 177.247 176.300 0.046 0.000 1.470 142 D CA 1.119 55.143 54.000 0.040 0.000 1.347 142 D CB 0.632 41.471 40.800 0.066 0.000 1.221 142 D HN 0.299 nan 8.370 nan 0.000 0.326 143 G N 0.436 109.281 108.800 0.076 0.000 2.434 143 G HA2 0.572 4.532 3.960 0.000 0.000 0.330 143 G HA3 0.572 4.532 3.960 0.000 0.000 0.330 143 G C -1.502 173.434 174.900 0.060 0.000 1.155 143 G CA -0.311 44.824 45.100 0.057 0.000 0.917 143 G HN 0.245 nan 8.290 nan 0.000 0.493 144 L N 0.961 122.214 121.223 0.050 0.000 2.482 144 L HA 0.618 4.958 4.340 0.000 0.000 0.269 144 L C -1.482 175.429 176.870 0.068 0.000 0.967 144 L CA -0.862 54.014 54.840 0.059 0.000 0.851 144 L CB 1.877 43.969 42.059 0.055 0.000 1.242 144 L HN 0.466 nan 8.230 nan 0.000 0.404 145 L N 6.173 127.442 121.223 0.076 0.000 2.287 145 L HA 0.618 4.959 4.340 0.000 0.000 0.287 145 L C -0.920 175.999 176.870 0.082 0.000 1.022 145 L CA -0.209 54.673 54.840 0.070 0.000 0.814 145 L CB 1.161 43.254 42.059 0.058 0.000 1.217 145 L HN 0.479 nan 8.230 nan 0.000 0.420 146 I N 5.746 126.356 120.570 0.068 0.000 2.269 146 I HA 0.207 4.377 4.170 0.000 0.000 0.293 146 I C 0.280 176.414 176.117 0.028 0.000 1.106 146 I CA -0.118 61.216 61.300 0.057 0.000 1.248 146 I CB 0.326 38.313 38.000 -0.022 0.000 1.444 146 I HN 0.680 nan 8.210 nan 0.000 0.497 147 D N 5.783 126.218 120.400 0.057 0.000 2.395 147 D HA 0.063 4.703 4.640 0.000 0.000 0.213 147 D C 0.444 176.772 176.300 0.047 0.000 1.110 147 D CA -0.233 53.791 54.000 0.040 0.000 0.835 147 D CB 0.531 41.356 40.800 0.043 0.000 0.965 147 D HN 0.587 nan 8.370 nan 0.000 0.505 148 R N -0.760 119.785 120.500 0.074 0.000 2.668 148 R HA 0.427 4.768 4.340 0.000 0.000 0.272 148 R C -1.462 174.915 176.300 0.128 0.000 1.019 148 R CA -0.793 55.361 56.100 0.089 0.000 0.894 148 R CB 0.745 31.112 30.300 0.112 0.000 1.228 148 R HN -0.375 nan 8.270 nan 0.000 0.460 149 D N 1.543 122.008 120.400 0.107 0.000 2.472 149 D HA -0.001 4.639 4.640 0.000 0.000 0.237 149 D C -1.119 175.344 176.300 0.271 0.000 1.141 149 D CA 0.788 54.874 54.000 0.144 0.000 0.875 149 D CB 0.460 41.312 40.800 0.086 0.000 1.192 149 D HN 0.449 nan 8.370 nan 0.000 0.450 150 Y N 2.053 122.494 120.300 0.235 0.000 2.326 150 Y HA 0.210 4.760 4.550 0.000 0.000 0.329 150 Y C -0.545 175.553 175.900 0.331 0.000 0.973 150 Y CA -0.883 57.404 58.100 0.311 0.000 1.162 150 Y CB 0.899 39.639 38.460 0.466 0.000 1.147 150 Y HN 0.204 nan 8.280 nan 0.000 0.456 151 N N 7.321 125.897 118.700 -0.207 0.000 2.422 151 N HA 0.197 4.937 4.740 0.000 0.000 0.264 151 N C -1.133 174.209 175.510 -0.281 0.000 1.063 151 N CA 0.001 52.943 53.050 -0.180 0.000 0.959 151 N CB 0.924 39.306 38.487 -0.175 0.000 1.087 151 N HN 0.545 nan 8.380 nan 0.000 0.483 152 F N 0.998 120.901 119.950 -0.077 0.000 2.523 152 F HA 0.593 5.121 4.527 0.000 0.000 0.329 152 F C -0.314 175.480 175.800 -0.010 0.000 1.061 152 F CA -1.502 56.464 58.000 -0.055 0.000 0.967 152 F CB 0.412 39.429 39.000 0.028 0.000 1.218 152 F HN 0.322 nan 8.300 nan 0.000 0.480 153 Y N 0.173 120.577 120.300 0.174 0.000 2.376 153 Y HA 0.771 5.321 4.550 0.000 0.000 0.325 153 Y C 0.380 176.419 175.900 0.232 0.000 1.199 153 Y CA -2.049 56.092 58.100 0.068 0.000 1.206 153 Y CB 0.487 38.971 38.460 0.040 0.000 1.229 153 Y HN 1.013 nan 8.280 nan 0.000 0.480 154 G N 0.750 109.725 108.800 0.291 0.000 2.272 154 G HA2 0.377 4.337 3.960 0.000 0.000 0.247 154 G HA3 0.377 4.337 3.960 0.000 0.000 0.247 154 G C 0.887 175.923 174.900 0.227 0.000 1.272 154 G CA 0.083 45.329 45.100 0.244 0.000 0.921 154 G HN 1.902 nan 8.290 nan 0.000 0.495 155 G N 1.417 110.277 108.800 0.099 0.000 2.194 155 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 155 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 155 G C 0.407 175.280 174.900 -0.046 0.000 0.987 155 G CA 0.334 45.469 45.100 0.058 0.000 0.635 155 G HN 0.957 nan 8.290 nan 0.000 0.520 156 E N 1.554 121.561 120.200 -0.322 0.000 2.493 156 E HA 0.374 4.724 4.350 0.000 0.000 0.255 156 E C -0.201 176.251 176.600 -0.247 0.000 0.999 156 E CA 0.610 56.664 56.400 -0.577 0.000 0.934 156 E CB 0.175 29.359 29.700 -0.860 0.000 0.940 156 E HN 0.192 nan 8.360 nan 0.000 0.473 157 T N 3.890 118.362 114.554 -0.137 0.000 2.797 157 T HA 0.382 4.732 4.350 0.000 0.000 0.279 157 T C -0.732 173.898 174.700 -0.116 0.000 0.991 157 T CA -0.685 61.364 62.100 -0.085 0.000 0.979 157 T CB 1.395 70.240 68.868 -0.039 0.000 0.943 157 T HN 0.215 nan 8.240 nan 0.000 0.444 158 V N 3.211 123.040 119.914 -0.140 0.000 2.417 158 V HA 0.417 4.537 4.120 0.000 0.000 0.291 158 V C -0.315 175.530 176.094 -0.414 0.000 1.024 158 V CA -0.878 61.197 62.300 -0.375 0.000 0.861 158 V CB 1.826 33.273 31.823 -0.628 0.000 0.985 158 V HN 0.824 nan 8.190 nan 0.000 0.436 159 D N 3.315 123.454 120.400 -0.435 0.000 2.373 159 D HA 0.335 4.975 4.640 0.000 0.000 0.227 159 D C 0.028 176.083 176.300 -0.408 0.000 1.091 159 D CA -0.387 53.447 54.000 -0.276 0.000 0.840 159 D CB 1.236 41.943 40.800 -0.154 0.000 1.060 159 D HN 0.389 nan 8.370 nan 0.000 0.502 160 F N 1.565 121.436 119.950 -0.131 0.000 2.731 160 F HA 0.221 4.748 4.527 0.000 0.000 0.304 160 F C 2.133 177.880 175.800 -0.088 0.000 1.133 160 F CA 0.096 58.013 58.000 -0.139 0.000 1.380 160 F CB 0.193 39.093 39.000 -0.167 0.000 1.079 160 F HN 0.645 nan 8.300 nan 0.000 0.550 161 G N 0.556 109.381 108.800 0.042 0.000 2.233 161 G HA2 -0.178 3.782 3.960 0.000 0.000 0.270 161 G HA3 -0.178 3.782 3.960 0.000 0.000 0.270 161 G C 1.349 176.273 174.900 0.040 0.000 1.011 161 G CA 0.368 45.482 45.100 0.023 0.000 0.762 161 G HN 1.127 nan 8.290 nan 0.000 0.511 162 G N -1.548 107.291 108.800 0.065 0.000 2.162 162 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 162 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 162 G C 0.421 175.343 174.900 0.036 0.000 0.976 162 G CA 1.140 46.269 45.100 0.048 0.000 0.655 162 G HN 0.993 nan 8.290 nan 0.000 0.533 163 K N -0.007 120.420 120.400 0.045 0.000 2.270 163 K HA 0.449 4.769 4.320 0.000 0.000 0.276 163 K C 0.454 177.053 176.600 -0.000 0.000 1.023 163 K CA -0.466 55.835 56.287 0.023 0.000 0.955 163 K CB 1.756 34.277 32.500 0.034 0.000 0.975 163 K HN 0.011 nan 8.250 nan 0.000 0.471 164 V N 5.746 125.654 119.914 -0.011 0.000 2.322 164 V HA 0.157 4.277 4.120 0.000 0.000 0.258 164 V C -0.019 176.056 176.094 -0.031 0.000 1.074 164 V CA -0.270 62.017 62.300 -0.021 0.000 0.909 164 V CB -0.558 31.257 31.823 -0.012 0.000 1.090 164 V HN 0.524 nan 8.190 nan 0.000 0.486 165 L N 3.729 124.915 121.223 -0.062 0.000 2.330 165 L HA 0.639 4.979 4.340 0.000 0.000 0.271 165 L C 0.289 177.121 176.870 -0.063 0.000 1.013 165 L CA -0.450 54.351 54.840 -0.064 0.000 0.816 165 L CB 2.155 44.152 42.059 -0.103 0.000 1.287 165 L HN 0.373 nan 8.230 nan 0.000 0.435 166 T N 2.917 117.451 114.554 -0.033 0.000 2.821 166 T HA 0.522 4.872 4.350 0.000 0.000 0.307 166 T C -0.089 174.606 174.700 -0.009 0.000 1.034 166 T CA -0.219 61.868 62.100 -0.022 0.000 0.953 166 T CB 0.240 69.102 68.868 -0.009 0.000 0.968 166 T HN 0.249 nan 8.240 nan 0.000 0.462 167 I N 3.062 123.627 120.570 -0.008 0.000 2.304 167 I HA 0.306 4.476 4.170 0.000 0.000 0.291 167 I C 0.558 176.710 176.117 0.059 0.000 1.018 167 I CA -0.531 60.787 61.300 0.031 0.000 1.260 167 I CB 1.025 39.047 38.000 0.038 0.000 1.390 167 I HN 0.530 nan 8.210 nan 0.000 0.475 168 E N 6.169 126.403 120.200 0.056 0.000 2.113 168 E HA 0.368 4.718 4.350 0.000 0.000 0.273 168 E C -1.384 175.246 176.600 0.050 0.000 0.924 168 E CA -0.632 55.798 56.400 0.049 0.000 0.764 168 E CB 1.106 30.827 29.700 0.035 0.000 1.104 168 E HN 0.631 nan 8.360 nan 0.000 0.406 169 C N 4.768 124.095 119.300 0.045 0.000 2.295 169 C HA 0.387 4.847 4.460 0.000 0.000 0.331 169 C C 0.707 175.695 174.990 -0.003 0.000 1.280 169 C CA -0.625 58.393 59.018 0.001 0.000 1.746 169 C CB 0.265 27.993 27.740 -0.020 0.000 2.328 169 C HN 0.799 nan 8.230 nan 0.000 0.521 170 K N 1.282 121.667 120.400 -0.025 0.000 2.536 170 K HA 0.493 4.813 4.320 0.000 0.000 0.203 170 K C 0.049 176.620 176.600 -0.048 0.000 1.063 170 K CA 0.084 56.359 56.287 -0.021 0.000 1.063 170 K CB 0.841 33.337 32.500 -0.005 0.000 0.843 170 K HN 0.787 nan 8.250 nan 0.000 0.521 171 A N 0.873 123.642 122.820 -0.084 0.000 2.568 171 A HA 0.583 4.903 4.320 0.000 0.000 0.291 171 A C -1.466 176.031 177.584 -0.145 0.000 1.159 171 A CA -0.859 51.121 52.037 -0.096 0.000 0.679 171 A CB 1.149 20.123 19.000 -0.045 0.000 1.285 171 A HN 0.059 nan 8.150 nan 0.000 0.428 172 K N -0.344 120.005 120.400 -0.086 0.000 2.123 172 K HA 0.658 4.979 4.320 0.000 0.000 0.248 172 K C -1.717 174.943 176.600 0.099 0.000 0.969 172 K CA -0.287 56.010 56.287 0.017 0.000 0.882 172 K CB 1.043 33.609 32.500 0.111 0.000 1.080 172 K HN 0.367 nan 8.250 nan 0.000 0.441 173 F N 2.148 122.304 119.950 0.343 0.000 2.361 173 F HA 0.403 4.930 4.527 0.000 0.000 0.364 173 F C 0.007 176.081 175.800 0.458 0.000 1.117 173 F CA -1.006 57.253 58.000 0.431 0.000 1.071 173 F CB 0.533 39.718 39.000 0.309 0.000 1.188 173 F HN 0.197 nan 8.300 nan 0.000 0.464 174 I N 2.984 123.864 120.570 0.517 0.000 2.378 174 I HA 0.811 4.981 4.170 0.000 0.000 0.291 174 I C 0.297 176.213 176.117 -0.334 0.000 0.992 174 I CA -0.462 60.936 61.300 0.165 0.000 1.154 174 I CB 1.591 39.643 38.000 0.087 0.000 1.315 174 I HN 0.664 nan 8.210 nan 0.000 0.448 175 G N 4.122 112.617 108.800 -0.508 0.000 2.358 175 G HA2 0.181 4.141 3.960 0.000 0.000 0.301 175 G HA3 0.181 4.141 3.960 0.000 0.000 0.301 175 G C -2.116 172.489 174.900 -0.491 0.000 1.539 175 G CA -0.830 43.698 45.100 -0.953 0.000 0.893 175 G HN 0.391 nan 8.290 nan 0.000 0.636 176 D N -0.022 120.201 120.400 -0.296 0.000 2.210 176 D HA 0.707 5.347 4.640 0.000 0.000 0.249 176 D C 0.940 177.241 176.300 0.001 0.000 1.062 176 D CA 1.509 55.459 54.000 -0.083 0.000 0.891 176 D CB 1.550 42.318 40.800 -0.053 0.000 1.186 176 D HN 1.534 nan 8.370 nan 0.000 0.432 177 G N 1.835 110.685 108.800 0.084 0.000 2.526 177 G HA2 -0.168 3.792 3.960 0.000 0.000 0.250 177 G HA3 -0.168 3.792 3.960 0.000 0.000 0.250 177 G C -0.919 174.106 174.900 0.208 0.000 1.289 177 G CA -0.941 44.235 45.100 0.128 0.000 0.947 177 G HN 0.482 nan 8.290 nan 0.000 0.517 178 N N -0.506 118.263 118.700 0.116 0.000 2.399 178 N HA 0.628 5.368 4.740 0.000 0.000 0.295 178 N C -0.559 174.814 175.510 -0.229 0.000 1.048 178 N CA -0.510 52.494 53.050 -0.076 0.000 0.886 178 N CB 1.842 40.255 38.487 -0.124 0.000 1.185 178 N HN 0.760 nan 8.380 nan 0.000 0.487 179 L N 2.975 123.812 121.223 -0.644 0.000 2.280 179 L HA 0.584 4.924 4.340 0.000 0.000 0.287 179 L C -1.170 175.360 176.870 -0.566 0.000 1.023 179 L CA -0.316 54.005 54.840 -0.866 0.000 0.819 179 L CB 0.254 41.389 42.059 -1.540 0.000 1.212 179 L HN 0.501 nan 8.230 nan 0.000 0.420 180 I N 5.658 126.050 120.570 -0.298 0.000 2.321 180 I HA 0.300 4.470 4.170 0.000 0.000 0.291 180 I C -0.807 175.396 176.117 0.144 0.000 0.998 180 I CA -0.336 60.881 61.300 -0.139 0.000 1.227 180 I CB 0.800 38.744 38.000 -0.094 0.000 1.368 180 I HN 0.377 nan 8.210 nan 0.000 0.466 181 F N 4.407 124.299 119.950 -0.097 0.000 2.404 181 F HA 0.496 5.023 4.527 0.000 0.000 0.354 181 F C 0.708 176.560 175.800 0.086 0.000 1.122 181 F CA -1.095 56.958 58.000 0.089 0.000 1.080 181 F CB 1.683 40.734 39.000 0.085 0.000 1.131 181 F HN 0.407 nan 8.300 nan 0.000 0.471 182 T N -0.779 113.948 114.554 0.289 0.000 2.901 182 T HA 0.469 4.820 4.350 0.000 0.000 0.293 182 T C -0.352 174.473 174.700 0.208 0.000 1.084 182 T CA -1.145 61.061 62.100 0.177 0.000 1.008 182 T CB 1.917 70.835 68.868 0.082 0.000 1.170 182 T HN 0.526 nan 8.240 nan 0.000 0.509 183 K N 0.373 120.857 120.400 0.139 0.000 3.148 183 K HA -0.141 4.179 4.320 0.000 0.000 0.267 183 K C -0.503 176.185 176.600 0.146 0.000 0.996 183 K CA 0.131 56.492 56.287 0.122 0.000 0.737 183 K CB -1.804 30.747 32.500 0.085 0.000 1.308 183 K HN 0.536 nan 8.250 nan 0.000 0.470 184 L N 0.571 121.857 121.223 0.106 0.000 2.312 184 L HA 0.308 4.648 4.340 0.000 0.000 0.281 184 L C 1.317 178.204 176.870 0.029 0.000 1.070 184 L CA -0.253 54.589 54.840 0.002 0.000 0.805 184 L CB 1.156 43.148 42.059 -0.111 0.000 1.174 184 L HN 0.311 nan 8.230 nan 0.000 0.434 185 G N 1.893 110.700 108.800 0.012 0.000 2.569 185 G HA2 0.094 4.054 3.960 0.000 0.000 0.249 185 G HA3 0.094 4.054 3.960 0.000 0.000 0.249 185 G C -0.404 174.515 174.900 0.031 0.000 1.216 185 G CA -0.518 44.596 45.100 0.024 0.000 0.845 185 G HN 0.627 nan 8.290 nan 0.000 0.568 186 K N 0.223 120.648 120.400 0.041 0.000 2.472 186 K HA 0.338 4.658 4.320 0.000 0.000 0.280 186 K C 1.250 177.870 176.600 0.033 0.000 1.028 186 K CA 1.080 57.398 56.287 0.051 0.000 1.045 186 K CB -0.050 32.473 32.500 0.038 0.000 0.902 186 K HN 1.087 nan 8.250 nan 0.000 0.478 187 G N 2.199 111.028 108.800 0.047 0.000 2.184 187 G HA2 -0.216 3.744 3.960 0.000 0.000 0.206 187 G HA3 -0.216 3.744 3.960 0.000 0.000 0.206 187 G C -0.139 174.777 174.900 0.026 0.000 0.995 187 G CA 0.020 45.140 45.100 0.033 0.000 0.651 187 G HN 0.616 nan 8.290 nan 0.000 0.511 188 S N 0.640 116.353 115.700 0.022 0.000 2.572 188 S HA 0.636 5.106 4.470 0.000 0.000 0.279 188 S C 0.528 175.146 174.600 0.029 0.000 1.341 188 S CA 0.054 58.250 58.200 -0.007 0.000 1.043 188 S CB 0.940 64.105 63.200 -0.059 0.000 0.887 188 S HN 0.529 nan 8.310 nan 0.000 0.516 189 R N 1.308 121.813 120.500 0.009 0.000 2.628 189 R HA 0.570 4.910 4.340 0.000 0.000 0.288 189 R C -1.201 175.125 176.300 0.044 0.000 0.980 189 R CA -0.506 55.618 56.100 0.041 0.000 0.891 189 R CB 1.568 31.843 30.300 -0.042 0.000 1.188 189 R HN 0.504 nan 8.270 nan 0.000 0.450 190 I N 1.923 122.563 120.570 0.118 0.000 2.418 190 I HA 0.499 4.669 4.170 0.000 0.000 0.287 190 I C -0.450 175.760 176.117 0.155 0.000 1.008 190 I CA -0.653 60.731 61.300 0.140 0.000 1.104 190 I CB 2.032 40.153 38.000 0.201 0.000 1.264 190 I HN 0.624 nan 8.210 nan 0.000 0.438 191 A N 3.987 126.876 122.820 0.116 0.000 2.355 191 A HA 0.741 5.061 4.320 0.000 0.000 0.317 191 A C 0.674 178.324 177.584 0.109 0.000 1.094 191 A CA 0.029 52.135 52.037 0.114 0.000 0.764 191 A CB 1.351 20.382 19.000 0.051 0.000 1.230 191 A HN 1.141 nan 8.150 nan 0.000 0.448 192 G N 0.682 109.553 108.800 0.119 0.000 2.148 192 G HA2 -0.059 3.901 3.960 0.000 0.000 0.254 192 G HA3 -0.059 3.901 3.960 0.000 0.000 0.254 192 G C 0.570 175.556 174.900 0.143 0.000 0.981 192 G CA 0.313 45.484 45.100 0.118 0.000 0.670 192 G HN 2.071 nan 8.290 nan 0.000 0.528 193 V N -0.093 119.918 119.914 0.163 0.000 2.694 193 V HA 0.511 4.631 4.120 0.000 0.000 0.306 193 V C 0.161 176.424 176.094 0.280 0.000 1.054 193 V CA 0.471 62.893 62.300 0.203 0.000 1.161 193 V CB 0.883 32.893 31.823 0.311 0.000 0.916 193 V HN 0.619 nan 8.190 nan 0.000 0.490 194 F N 8.112 128.116 119.950 0.090 0.000 2.553 194 F HA 0.600 5.127 4.527 0.000 0.000 0.335 194 F C -0.294 175.604 175.800 0.163 0.000 1.148 194 F CA -1.048 57.031 58.000 0.133 0.000 0.963 194 F CB 1.474 40.512 39.000 0.063 0.000 1.217 194 F HN 0.385 nan 8.300 nan 0.000 0.441 195 M N 4.879 124.512 119.600 0.055 0.000 2.264 195 M HA 0.383 4.863 4.480 0.000 0.000 0.352 195 M C -0.724 175.624 176.300 0.079 0.000 1.173 195 M CA -0.228 55.145 55.300 0.121 0.000 1.075 195 M CB 1.320 33.860 32.600 -0.099 0.000 1.621 195 M HN 0.663 nan 8.290 nan 0.000 0.457 196 E N 1.475 121.820 120.200 0.242 0.000 2.304 196 E HA 0.403 4.753 4.350 0.000 0.000 0.277 196 E C -0.903 175.774 176.600 0.129 0.000 0.898 196 E CA -0.357 56.167 56.400 0.206 0.000 0.764 196 E CB 1.753 31.664 29.700 0.352 0.000 1.216 196 E HN 0.775 nan 8.360 nan 0.000 0.419 197 S N 1.847 117.588 115.700 0.069 0.000 2.600 197 S HA 0.075 4.545 4.470 0.000 0.000 0.265 197 S C 1.130 175.723 174.600 -0.012 0.000 1.325 197 S CA 0.295 58.502 58.200 0.012 0.000 1.002 197 S CB 1.270 64.475 63.200 0.009 0.000 0.921 197 S HN 0.677 nan 8.310 nan 0.000 0.554 198 T N -1.868 112.651 114.554 -0.058 0.000 3.044 198 T HA 0.125 4.475 4.350 0.000 0.000 0.255 198 T C 0.734 175.408 174.700 -0.043 0.000 1.073 198 T CA 0.368 62.432 62.100 -0.059 0.000 1.125 198 T CB -0.626 68.186 68.868 -0.093 0.000 0.908 198 T HN 0.602 nan 8.240 nan 0.000 0.480 199 T N 2.983 117.513 114.554 -0.040 0.000 2.889 199 T HA 0.423 4.773 4.350 0.000 0.000 0.291 199 T C -0.349 174.324 174.700 -0.044 0.000 0.995 199 T CA -0.202 61.876 62.100 -0.038 0.000 1.092 199 T CB 1.215 70.069 68.868 -0.023 0.000 0.954 199 T HN 0.178 nan 8.240 nan 0.000 0.506 200 T N 6.504 121.013 114.554 -0.076 0.000 2.853 200 T HA 0.403 4.753 4.350 0.000 0.000 0.317 200 T C -2.060 172.539 174.700 -0.169 0.000 1.059 200 T CA -1.074 60.958 62.100 -0.114 0.000 0.954 200 T CB 0.913 69.694 68.868 -0.146 0.000 0.994 200 T HN 0.427 nan 8.240 nan 0.000 0.479 201 P HA 0.347 nan 4.420 nan 0.000 0.284 201 P C -0.867 176.318 177.300 -0.191 0.000 1.292 201 P CA -0.955 62.086 63.100 -0.099 0.000 0.800 201 P CB 1.141 32.854 31.700 0.021 0.000 1.188 202 W N 0.477 121.767 121.300 -0.018 0.000 2.311 202 W HA 0.392 5.052 4.660 0.000 0.000 0.310 202 W C 0.166 176.653 176.519 -0.053 0.000 1.274 202 W CA 0.014 57.337 57.345 -0.037 0.000 1.215 202 W CB 0.859 30.300 29.460 -0.032 0.000 1.227 202 W HN 0.114 nan 8.180 nan 0.000 0.523 203 V N 3.723 123.711 119.914 0.122 0.000 2.769 203 V HA 0.709 4.829 4.120 0.000 0.000 0.312 203 V C -0.279 175.764 176.094 -0.085 0.000 1.061 203 V CA -1.546 60.749 62.300 -0.008 0.000 0.931 203 V CB 1.431 33.221 31.823 -0.055 0.000 1.010 203 V HN 0.487 nan 8.190 nan 0.000 0.433 204 I N 0.066 120.487 120.570 -0.249 0.000 2.577 204 I HA 0.702 4.872 4.170 0.000 0.000 0.305 204 I C -0.266 175.626 176.117 -0.376 0.000 0.986 204 I CA -0.778 60.339 61.300 -0.306 0.000 1.189 204 I CB 1.831 39.615 38.000 -0.360 0.000 1.355 204 I HN 0.822 nan 8.210 nan 0.000 0.476 205 K N 5.146 125.321 120.400 -0.376 0.000 2.701 205 K HA 0.450 4.770 4.320 0.000 0.000 0.212 205 K C -2.483 173.837 176.600 -0.467 0.000 1.035 205 K CA -1.529 54.391 56.287 -0.611 0.000 1.048 205 K CB 1.301 33.303 32.500 -0.829 0.000 1.234 205 K HN 0.363 nan 8.250 nan 0.000 0.540 206 P HA 0.030 nan 4.420 nan 0.000 0.286 206 P C -1.536 176.091 177.300 0.545 0.000 1.577 206 P CA 0.158 63.412 63.100 0.256 0.000 0.805 206 P CB -0.684 31.285 31.700 0.447 0.000 1.706 207 W N -1.898 119.450 121.300 0.081 0.000 3.118 207 W HA 0.598 5.258 4.660 0.000 0.000 0.328 207 W C -0.504 175.996 176.519 -0.032 0.000 1.239 207 W CA -0.946 56.386 57.345 -0.022 0.000 1.176 207 W CB 0.173 29.470 29.460 -0.270 0.000 1.433 207 W HN -0.196 nan 8.180 nan 0.000 0.562 208 T N -1.914 112.719 114.554 0.132 0.000 2.849 208 T HA 0.222 4.572 4.350 0.000 0.000 0.276 208 T C 0.464 175.203 174.700 0.065 0.000 0.971 208 T CA -0.128 61.993 62.100 0.034 0.000 0.949 208 T CB 1.090 69.989 68.868 0.051 0.000 1.093 208 T HN 0.534 nan 8.240 nan 0.000 0.545 209 D N 0.135 120.547 120.400 0.021 0.000 2.310 209 D HA -0.049 4.591 4.640 0.000 0.000 0.212 209 D C 0.792 177.116 176.300 0.041 0.000 0.965 209 D CA 0.885 54.903 54.000 0.030 0.000 0.879 209 D CB 0.017 40.821 40.800 0.006 0.000 0.921 209 D HN 0.588 nan 8.370 nan 0.000 0.510 210 D N 0.240 120.663 120.400 0.040 0.000 2.363 210 D HA -0.034 4.606 4.640 0.000 0.000 0.214 210 D C 0.267 176.575 176.300 0.013 0.000 1.093 210 D CA -0.136 53.880 54.000 0.026 0.000 0.837 210 D CB 0.241 41.058 40.800 0.028 0.000 0.948 210 D HN -0.022 nan 8.370 nan 0.000 0.507 211 N N 1.751 120.471 118.700 0.033 0.000 2.754 211 N HA -0.194 4.546 4.740 0.000 0.000 0.248 211 N C -0.784 174.663 175.510 -0.104 0.000 1.093 211 N CA 0.525 53.537 53.050 -0.063 0.000 0.699 211 N CB -1.213 37.144 38.487 -0.216 0.000 1.016 211 N HN 0.345 nan 8.380 nan 0.000 0.552 212 Q N -0.605 119.207 119.800 0.019 0.000 2.230 212 Q HA 0.320 4.660 4.340 0.000 0.000 0.253 212 Q C -0.241 175.856 176.000 0.162 0.000 0.919 212 Q CA -0.596 55.254 55.803 0.078 0.000 0.908 212 Q CB 0.738 29.545 28.738 0.114 0.000 1.245 212 Q HN 0.285 nan 8.270 nan 0.000 0.437 213 W N 2.332 123.759 121.300 0.212 0.000 2.170 213 W HA 0.244 4.905 4.660 0.000 0.000 0.336 213 W C -0.352 176.307 176.519 0.233 0.000 1.283 213 W CA -0.375 57.132 57.345 0.271 0.000 1.224 213 W CB 0.495 30.114 29.460 0.265 0.000 1.132 213 W HN 0.338 nan 8.180 nan 0.000 0.571 214 L N 2.927 124.487 121.223 0.561 0.000 2.295 214 L HA 0.328 4.668 4.340 0.000 0.000 0.285 214 L C 1.115 178.241 176.870 0.427 0.000 1.035 214 L CA -0.264 54.781 54.840 0.341 0.000 0.806 214 L CB 1.458 43.622 42.059 0.175 0.000 1.214 214 L HN 0.633 nan 8.230 nan 0.000 0.426 215 T N -3.450 111.315 114.554 0.351 0.000 2.975 215 T HA 0.058 4.408 4.350 0.000 0.000 0.257 215 T C 0.251 175.151 174.700 0.334 0.000 1.003 215 T CA -0.376 61.970 62.100 0.411 0.000 0.932 215 T CB 0.078 69.141 68.868 0.325 0.000 1.087 215 T HN 0.427 nan 8.240 nan 0.000 0.512 216 D N 1.382 121.904 120.400 0.204 0.000 2.317 216 D HA 0.594 5.234 4.640 0.000 0.000 0.252 216 D C 1.455 177.806 176.300 0.086 0.000 1.174 216 D CA 0.181 54.258 54.000 0.129 0.000 0.866 216 D CB 1.308 42.158 40.800 0.083 0.000 1.127 216 D HN 0.164 nan 8.370 nan 0.000 0.467 217 A N 4.239 127.118 122.820 0.098 0.000 1.917 217 A HA -0.145 4.176 4.320 0.000 0.000 0.219 217 A C 2.143 179.716 177.584 -0.019 0.000 1.182 217 A CA 2.130 54.198 52.037 0.051 0.000 0.633 217 A CB -1.011 18.035 19.000 0.077 0.000 0.819 217 A HN 0.708 nan 8.150 nan 0.000 0.448 218 A N -0.416 122.399 122.820 -0.008 0.000 1.933 218 A HA 0.175 4.496 4.320 0.000 0.000 0.218 218 A C 2.495 180.054 177.584 -0.041 0.000 1.175 218 A CA 2.085 54.106 52.037 -0.026 0.000 0.628 218 A CB -0.958 18.034 19.000 -0.014 0.000 0.814 218 A HN 1.107 nan 8.150 nan 0.000 0.444 219 A N -0.625 122.176 122.820 -0.030 0.000 1.930 219 A HA 0.043 4.363 4.320 0.000 0.000 0.217 219 A C 2.195 179.726 177.584 -0.088 0.000 1.175 219 A CA 1.703 53.717 52.037 -0.039 0.000 0.627 219 A CB -0.772 18.225 19.000 -0.004 0.000 0.815 219 A HN 0.375 nan 8.150 nan 0.000 0.443 220 V N -0.460 119.371 119.914 -0.138 0.000 2.358 220 V HA -0.187 3.934 4.120 0.000 0.000 0.246 220 V C 2.527 178.506 176.094 -0.192 0.000 1.047 220 V CA 1.783 63.938 62.300 -0.241 0.000 1.035 220 V CB -0.656 30.865 31.823 -0.504 0.000 0.658 220 V HN 0.355 nan 8.190 nan 0.000 0.452 221 V N 0.582 120.411 119.914 -0.141 0.000 2.407 221 V HA -0.232 3.888 4.120 0.000 0.000 0.248 221 V C 2.645 178.677 176.094 -0.103 0.000 1.055 221 V CA 1.856 64.088 62.300 -0.114 0.000 1.049 221 V CB -1.050 30.719 31.823 -0.090 0.000 0.662 221 V HN 0.563 nan 8.190 nan 0.000 0.455 222 A N 0.484 123.249 122.820 -0.091 0.000 2.172 222 A HA -0.161 4.159 4.320 0.000 0.000 0.216 222 A C 2.300 179.836 177.584 -0.081 0.000 1.154 222 A CA 1.871 53.863 52.037 -0.076 0.000 0.701 222 A CB -0.699 18.264 19.000 -0.062 0.000 0.789 222 A HN 0.653 nan 8.150 nan 0.000 0.465 223 T N -2.977 111.510 114.554 -0.112 0.000 3.129 223 T HA 0.239 4.589 4.350 0.000 0.000 0.251 223 T C 0.492 175.135 174.700 -0.094 0.000 1.117 223 T CA -0.327 61.693 62.100 -0.133 0.000 1.034 223 T CB -0.456 68.284 68.868 -0.213 0.000 0.968 223 T HN 0.035 nan 8.240 nan 0.000 0.526 224 L N 3.309 124.504 121.223 -0.045 0.000 2.578 224 L HA 0.284 4.625 4.340 0.000 0.000 0.279 224 L C 0.298 177.294 176.870 0.210 0.000 1.227 224 L CA 0.691 55.573 54.840 0.069 0.000 0.900 224 L CB -0.262 41.807 42.059 0.016 0.000 1.144 224 L HN 0.640 nan 8.230 nan 0.000 0.496 225 K N 2.997 123.555 120.400 0.264 0.000 2.575 225 K HA 0.473 4.793 4.320 0.000 0.000 0.279 225 K C -1.278 175.220 176.600 -0.169 0.000 0.969 225 K CA -0.935 55.414 56.287 0.104 0.000 0.868 225 K CB 1.146 33.625 32.500 -0.036 0.000 1.457 225 K HN 0.394 nan 8.250 nan 0.000 0.426 226 Q N 1.216 120.683 119.800 -0.554 0.000 2.296 226 Q HA 0.411 4.751 4.340 0.000 0.000 0.257 226 Q C -1.118 174.680 176.000 -0.337 0.000 0.942 226 Q CA -0.419 54.975 55.803 -0.680 0.000 0.939 226 Q CB 1.717 29.908 28.738 -0.911 0.000 1.198 226 Q HN 0.595 nan 8.270 nan 0.000 0.429 227 S N 1.596 117.154 115.700 -0.236 0.000 2.567 227 S HA 0.259 4.729 4.470 0.000 0.000 0.270 227 S C -0.581 173.960 174.600 -0.099 0.000 1.152 227 S CA -0.687 57.424 58.200 -0.147 0.000 0.835 227 S CB 1.147 64.270 63.200 -0.128 0.000 1.115 227 S HN 0.627 nan 8.310 nan 0.000 0.459 228 K N 0.972 121.338 120.400 -0.057 0.000 2.404 228 K HA 0.245 4.565 4.320 0.000 0.000 0.194 228 K C 0.358 176.960 176.600 0.002 0.000 1.023 228 K CA 0.152 56.432 56.287 -0.012 0.000 1.094 228 K CB 0.651 33.164 32.500 0.021 0.000 0.841 228 K HN 0.557 nan 8.250 nan 0.000 0.523 229 T N -1.025 113.498 114.554 -0.052 0.000 2.661 229 T HA 0.061 4.411 4.350 0.000 0.000 0.305 229 T C -1.564 172.958 174.700 -0.298 0.000 1.441 229 T CA -0.411 61.614 62.100 -0.124 0.000 0.999 229 T CB 1.112 69.984 68.868 0.006 0.000 1.650 229 T HN 0.178 nan 8.240 nan 0.000 0.489 230 D N -0.555 119.431 120.400 -0.690 0.000 2.699 230 D HA 0.076 4.716 4.640 0.000 0.000 0.239 230 D C -0.072 176.010 176.300 -0.363 0.000 1.136 230 D CA 2.856 56.515 54.000 -0.567 0.000 0.668 230 D CB -1.289 39.425 40.800 -0.143 0.000 1.060 230 D HN 1.195 nan 8.370 nan 0.000 0.429 231 G N -0.994 107.582 108.800 -0.374 0.000 2.341 231 G HA2 0.488 4.448 3.960 0.000 0.000 0.293 231 G HA3 0.488 4.448 3.960 0.000 0.000 0.293 231 G C -1.437 173.565 174.900 0.170 0.000 1.298 231 G CA -0.317 44.779 45.100 -0.008 0.000 0.868 231 G HN 0.805 nan 8.290 nan 0.000 0.540 232 Y N -1.830 118.544 120.300 0.123 0.000 2.597 232 Y HA 0.798 5.348 4.550 0.000 0.000 0.340 232 Y C -0.348 175.628 175.900 0.127 0.000 1.097 232 Y CA -1.368 56.819 58.100 0.144 0.000 1.037 232 Y CB 0.937 39.528 38.460 0.218 0.000 1.305 232 Y HN 0.613 nan 8.280 nan 0.000 0.463 233 Q N 3.310 123.267 119.800 0.261 0.000 2.297 233 Q HA 0.326 4.666 4.340 0.000 0.000 0.267 233 Q C -2.485 173.663 176.000 0.247 0.000 1.006 233 Q CA -1.793 54.117 55.803 0.177 0.000 0.896 233 Q CB 0.628 29.466 28.738 0.168 0.000 1.186 233 Q HN 0.383 nan 8.270 nan 0.000 0.392 234 P HA -0.045 nan 4.420 nan 0.000 0.269 234 P C -0.645 176.738 177.300 0.139 0.000 1.209 234 P CA 0.140 63.349 63.100 0.182 0.000 0.776 234 P CB 0.822 32.606 31.700 0.140 0.000 0.876 235 T N -2.555 112.040 114.554 0.070 0.000 2.831 235 T HA 0.313 4.663 4.350 0.000 0.000 0.287 235 T C 1.134 175.551 174.700 -0.471 0.000 1.070 235 T CA -0.342 61.695 62.100 -0.104 0.000 1.010 235 T CB 0.593 69.441 68.868 -0.035 0.000 1.264 235 T HN 0.134 nan 8.240 nan 0.000 0.532 236 V N -0.109 119.482 119.914 -0.540 0.000 2.469 236 V HA -0.112 4.008 4.120 0.000 0.000 0.251 236 V C 2.531 178.382 176.094 -0.405 0.000 1.064 236 V CA 2.247 64.075 62.300 -0.785 0.000 1.066 236 V CB -1.942 29.717 31.823 -0.273 0.000 0.667 236 V HN 1.027 nan 8.190 nan 0.000 0.461 237 S N -0.106 115.479 115.700 -0.192 0.000 2.419 237 S HA -0.234 4.236 4.470 0.000 0.000 0.233 237 S C 1.645 176.399 174.600 0.257 0.000 1.016 237 S CA 1.482 59.686 58.200 0.007 0.000 0.974 237 S CB -0.761 62.304 63.200 -0.225 0.000 0.786 237 S HN 0.688 nan 8.310 nan 0.000 0.492 238 D N 0.549 121.051 120.400 0.171 0.000 2.219 238 D HA -0.038 4.602 4.640 0.000 0.000 0.205 238 D C 1.334 177.878 176.300 0.406 0.000 0.970 238 D CA 0.863 55.084 54.000 0.369 0.000 0.851 238 D CB -0.232 40.845 40.800 0.461 0.000 0.943 238 D HN 0.439 nan 8.370 nan 0.000 0.488 239 Y N 0.731 121.147 120.300 0.193 0.000 2.293 239 Y HA -0.097 4.453 4.550 0.000 0.000 0.291 239 Y C 2.496 178.442 175.900 0.075 0.000 1.137 239 Y CA -0.102 58.074 58.100 0.125 0.000 1.202 239 Y CB -0.935 37.578 38.460 0.089 0.000 0.990 239 Y HN -0.133 nan 8.280 nan 0.000 0.537 240 V N -0.410 119.638 119.914 0.223 0.000 2.446 240 V HA -0.150 3.970 4.120 0.000 0.000 0.244 240 V C 2.367 178.380 176.094 -0.135 0.000 1.039 240 V CA 1.602 63.952 62.300 0.084 0.000 1.045 240 V CB -0.385 31.546 31.823 0.181 0.000 0.681 240 V HN 0.110 nan 8.190 nan 0.000 0.459 241 K N 0.721 120.978 120.400 -0.238 0.000 2.057 241 K HA -0.080 4.240 4.320 0.000 0.000 0.207 241 K C 0.284 176.369 176.600 -0.859 0.000 1.049 241 K CA 1.548 57.367 56.287 -0.780 0.000 0.931 241 K CB -0.208 31.704 32.500 -0.980 0.000 0.714 241 K HN 0.408 nan 8.250 nan 0.000 0.440 242 F N 2.434 122.365 119.950 -0.033 0.000 2.366 242 F HA 0.334 4.861 4.527 0.000 0.000 0.357 242 F C -2.239 173.567 175.800 0.010 0.000 1.107 242 F CA -3.032 54.961 58.000 -0.011 0.000 1.208 242 F CB 0.929 39.959 39.000 0.050 0.000 1.464 242 F HN -0.079 nan 8.300 nan 0.000 0.501 243 P HA 0.073 nan 4.420 nan 0.000 0.258 243 P C 0.929 178.264 177.300 0.057 0.000 1.172 243 P CA 1.230 64.356 63.100 0.044 0.000 0.762 243 P CB 0.897 32.587 31.700 -0.016 0.000 0.764 244 G N 3.519 112.342 108.800 0.038 0.000 2.194 244 G HA2 -0.303 3.657 3.960 0.000 0.000 0.236 244 G HA3 -0.303 3.657 3.960 0.000 0.000 0.236 244 G C 0.754 175.654 174.900 0.000 0.000 0.987 244 G CA 0.119 45.222 45.100 0.006 0.000 0.635 244 G HN 0.536 nan 8.290 nan 0.000 0.520 245 I N 0.838 121.442 120.570 0.057 0.000 2.493 245 I HA 0.023 4.193 4.170 0.000 0.000 0.254 245 I C 2.366 178.453 176.117 -0.050 0.000 1.160 245 I CA 2.075 63.409 61.300 0.055 0.000 1.445 245 I CB -0.022 38.090 38.000 0.186 0.000 1.086 245 I HN 0.479 nan 8.210 nan 0.000 0.433 246 E N 0.196 120.271 120.200 -0.209 0.000 2.085 246 E HA -0.295 4.055 4.350 0.000 0.000 0.194 246 E C 1.927 178.346 176.600 -0.302 0.000 0.994 246 E CA 2.075 58.134 56.400 -0.568 0.000 0.801 246 E CB -0.051 29.150 29.700 -0.832 0.000 0.743 246 E HN 0.609 nan 8.360 nan 0.000 0.453 247 T N -1.883 112.561 114.554 -0.184 0.000 3.067 247 T HA 0.062 4.412 4.350 0.000 0.000 0.261 247 T C 1.803 176.447 174.700 -0.094 0.000 1.110 247 T CA 0.242 62.267 62.100 -0.125 0.000 1.113 247 T CB -0.022 68.791 68.868 -0.092 0.000 0.917 247 T HN 0.129 nan 8.240 nan 0.000 0.499 248 L N -0.111 121.062 121.223 -0.083 0.000 2.354 248 L HA 0.410 4.750 4.340 0.000 0.000 0.212 248 L C 0.996 177.818 176.870 -0.081 0.000 1.091 248 L CA -0.032 54.767 54.840 -0.069 0.000 0.828 248 L CB -0.237 41.791 42.059 -0.051 0.000 0.973 248 L HN 0.217 nan 8.230 nan 0.000 0.461 249 L N 2.664 123.840 121.223 -0.078 0.000 2.499 249 L HA 0.103 4.444 4.340 0.000 0.000 0.273 249 L C -1.768 175.037 176.870 -0.109 0.000 1.195 249 L CA -1.522 53.268 54.840 -0.082 0.000 0.882 249 L CB 0.211 42.253 42.059 -0.027 0.000 1.133 249 L HN -0.113 nan 8.230 nan 0.000 0.483 250 P HA 0.098 nan 4.420 nan 0.000 0.271 250 P C -2.182 175.025 177.300 -0.155 0.000 1.218 250 P CA -1.474 61.519 63.100 -0.179 0.000 0.780 250 P CB 0.302 31.834 31.700 -0.280 0.000 0.901 251 P HA -0.199 nan 4.420 nan 0.000 0.217 251 P C 0.875 178.130 177.300 -0.075 0.000 1.148 251 P CA 1.648 64.703 63.100 -0.075 0.000 0.828 251 P CB -0.319 31.348 31.700 -0.056 0.000 0.783 252 N N 0.165 118.782 118.700 -0.138 0.000 2.521 252 N HA 0.016 4.756 4.740 0.000 0.000 0.188 252 N C 1.299 176.733 175.510 -0.128 0.000 1.146 252 N CA 0.934 53.916 53.050 -0.112 0.000 0.893 252 N CB -1.029 37.384 38.487 -0.123 0.000 0.975 252 N HN 0.102 nan 8.380 nan 0.000 0.451 253 A N -0.584 122.126 122.820 -0.183 0.000 2.390 253 A HA 0.224 4.544 4.320 0.000 0.000 0.232 253 A C 0.337 177.944 177.584 0.038 0.000 1.233 253 A CA -0.276 51.712 52.037 -0.082 0.000 0.907 253 A CB 0.127 19.015 19.000 -0.187 0.000 0.967 253 A HN 0.171 nan 8.150 nan 0.000 0.512 254 K N -0.915 119.509 120.400 0.040 0.000 2.123 254 K HA 0.501 4.821 4.320 0.000 0.000 0.259 254 K C 0.805 177.466 176.600 0.102 0.000 0.960 254 K CA 0.026 56.376 56.287 0.105 0.000 0.872 254 K CB 1.248 33.810 32.500 0.104 0.000 1.079 254 K HN 0.432 nan 8.250 nan 0.000 0.440 255 G N 1.732 110.603 108.800 0.119 0.000 2.203 255 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 255 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 255 G C -0.168 174.779 174.900 0.078 0.000 1.012 255 G CA 0.193 45.347 45.100 0.090 0.000 0.749 255 G HN 0.598 nan 8.290 nan 0.000 0.512 256 Q N -0.418 119.437 119.800 0.091 0.000 2.394 256 Q HA 0.395 4.735 4.340 0.000 0.000 0.248 256 Q C 0.709 176.753 176.000 0.073 0.000 0.992 256 Q CA 0.090 55.947 55.803 0.090 0.000 0.888 256 Q CB 0.614 29.421 28.738 0.116 0.000 1.257 256 Q HN 0.379 nan 8.270 nan 0.000 0.462 257 N N 2.020 120.756 118.700 0.061 0.000 2.646 257 N HA 0.138 4.879 4.740 0.000 0.000 0.296 257 N C -1.276 174.258 175.510 0.039 0.000 1.886 257 N CA -0.045 53.033 53.050 0.047 0.000 0.855 257 N CB 0.587 39.096 38.487 0.037 0.000 1.336 257 N HN 0.422 nan 8.380 nan 0.000 0.496 258 I N 1.973 122.571 120.570 0.046 0.000 2.325 258 I HA 0.334 4.504 4.170 0.000 0.000 0.291 258 I C 0.029 176.164 176.117 0.030 0.000 1.019 258 I CA 0.093 61.413 61.300 0.033 0.000 1.302 258 I CB 0.735 38.754 38.000 0.031 0.000 1.401 258 I HN 0.101 nan 8.210 nan 0.000 0.485 259 T N 3.477 118.041 114.554 0.016 0.000 3.193 259 T HA 0.137 4.487 4.350 0.000 0.000 0.332 259 T C -0.344 174.358 174.700 0.004 0.000 1.208 259 T CA -0.572 61.528 62.100 0.001 0.000 1.080 259 T CB 1.795 70.652 68.868 -0.019 0.000 1.180 259 T HN 0.474 nan 8.240 nan 0.000 0.469 260 S N 2.403 118.103 115.700 -0.000 0.000 2.434 260 S HA 0.526 4.996 4.470 0.000 0.000 0.318 260 S C -0.249 174.303 174.600 -0.081 0.000 1.062 260 S CA -0.371 57.874 58.200 0.075 0.000 1.116 260 S CB -0.178 63.089 63.200 0.111 0.000 0.977 260 S HN 0.656 nan 8.310 nan 0.000 0.480 261 T N 5.637 120.125 114.554 -0.110 0.000 2.794 261 T HA 0.389 4.739 4.350 0.000 0.000 0.280 261 T C -0.589 173.836 174.700 -0.458 0.000 0.987 261 T CA -0.460 61.447 62.100 -0.321 0.000 0.993 261 T CB 1.067 69.790 68.868 -0.240 0.000 0.939 261 T HN 0.526 nan 8.240 nan 0.000 0.449 262 L N 3.834 124.684 121.223 -0.623 0.000 2.261 262 L HA 0.435 4.775 4.340 0.000 0.000 0.289 262 L C 0.160 176.693 176.870 -0.561 0.000 1.059 262 L CA -0.154 54.295 54.840 -0.650 0.000 0.816 262 L CB 0.424 42.150 42.059 -0.555 0.000 1.191 262 L HN 0.651 nan 8.230 nan 0.000 0.431 263 E N 5.745 125.637 120.200 -0.514 0.000 2.133 263 E HA 0.332 4.682 4.350 0.000 0.000 0.274 263 E C -1.189 175.198 176.600 -0.354 0.000 0.930 263 E CA -0.783 55.377 56.400 -0.399 0.000 0.770 263 E CB 0.959 30.492 29.700 -0.279 0.000 1.104 263 E HN 0.517 nan 8.360 nan 0.000 0.403 264 I N 4.931 125.268 120.570 -0.388 0.000 2.321 264 I HA 0.314 4.485 4.170 0.000 0.000 0.291 264 I C 0.169 176.229 176.117 -0.095 0.000 0.998 264 I CA -0.353 60.819 61.300 -0.213 0.000 1.227 264 I CB 1.022 38.832 38.000 -0.317 0.000 1.368 264 I HN 0.582 nan 8.210 nan 0.000 0.466 265 R N 5.548 126.046 120.500 -0.003 0.000 2.393 265 R HA 0.316 4.657 4.340 0.000 0.000 0.315 265 R C -0.275 176.061 176.300 0.060 0.000 0.952 265 R CA -0.311 55.797 56.100 0.014 0.000 0.842 265 R CB 0.754 31.052 30.300 -0.003 0.000 1.163 265 R HN 0.633 nan 8.270 nan 0.000 0.450 266 E N 1.390 121.631 120.200 0.068 0.000 2.228 266 E HA -0.267 4.083 4.350 0.000 0.000 0.213 266 E C -0.985 175.693 176.600 0.131 0.000 1.282 266 E CA 0.558 57.018 56.400 0.099 0.000 0.707 266 E CB -1.228 28.519 29.700 0.079 0.000 1.150 266 E HN 0.490 nan 8.360 nan 0.000 0.362 267 C N -0.074 119.319 119.300 0.156 0.000 2.486 267 C HA 0.780 5.240 4.460 0.000 0.000 0.348 267 C C 0.498 175.622 174.990 0.224 0.000 1.203 267 C CA -0.659 58.462 59.018 0.171 0.000 1.911 267 C CB 0.940 28.777 27.740 0.162 0.000 2.340 267 C HN 0.378 nan 8.230 nan 0.000 0.511 268 I N 1.048 121.750 120.570 0.220 0.000 2.582 268 I HA 0.517 4.688 4.170 0.000 0.000 0.292 268 I C 0.717 176.976 176.117 0.236 0.000 1.066 268 I CA 0.097 61.567 61.300 0.282 0.000 1.053 268 I CB 1.710 39.879 38.000 0.281 0.000 1.241 268 I HN 0.960 nan 8.210 nan 0.000 0.421 269 G N 4.311 113.282 108.800 0.286 0.000 2.272 269 G HA2 -0.163 3.797 3.960 0.000 0.000 0.280 269 G HA3 -0.163 3.797 3.960 0.000 0.000 0.280 269 G C -0.419 174.590 174.900 0.181 0.000 1.067 269 G CA -0.186 45.044 45.100 0.217 0.000 0.902 269 G HN 0.401 nan 8.290 nan 0.000 0.500 270 V N -0.036 120.011 119.914 0.221 0.000 2.459 270 V HA 0.584 4.704 4.120 0.000 0.000 0.295 270 V C 0.250 176.505 176.094 0.269 0.000 1.029 270 V CA -0.662 61.768 62.300 0.217 0.000 0.874 270 V CB 1.834 33.794 31.823 0.229 0.000 0.985 270 V HN 0.432 nan 8.190 nan 0.000 0.438 271 E N 2.926 123.277 120.200 0.252 0.000 2.199 271 E HA 0.615 4.965 4.350 0.000 0.000 0.269 271 E C -1.505 175.305 176.600 0.349 0.000 0.899 271 E CA -0.720 55.855 56.400 0.292 0.000 0.772 271 E CB 2.779 32.688 29.700 0.349 0.000 1.155 271 E HN 0.407 nan 8.360 nan 0.000 0.408 272 V N 3.837 123.926 119.914 0.293 0.000 2.357 272 V HA 0.235 4.355 4.120 0.000 0.000 0.284 272 V C -0.433 175.729 176.094 0.113 0.000 1.018 272 V CA -0.611 61.834 62.300 0.242 0.000 0.841 272 V CB 0.866 32.824 31.823 0.224 0.000 0.991 272 V HN 0.635 nan 8.190 nan 0.000 0.437 273 H N 4.793 123.892 119.070 0.050 0.000 2.492 273 H HA 0.493 5.049 4.556 0.000 0.000 0.345 273 H C 0.167 175.505 175.328 0.017 0.000 1.136 273 H CA -0.815 55.251 56.048 0.030 0.000 1.202 273 H CB 1.413 31.199 29.762 0.040 0.000 1.524 273 H HN 0.543 nan 8.280 nan 0.000 0.506 274 R N 0.118 120.675 120.500 0.095 0.000 3.416 274 R HA -0.170 4.170 4.340 0.000 0.000 0.263 274 R C -0.199 176.128 176.300 0.045 0.000 1.053 274 R CA 0.313 56.455 56.100 0.070 0.000 0.705 274 R CB -1.516 28.846 30.300 0.104 0.000 1.124 274 R HN 0.617 nan 8.270 nan 0.000 0.444 275 A N 0.475 123.264 122.820 -0.052 0.000 2.407 275 A HA 0.578 4.898 4.320 0.000 0.000 0.248 275 A C 0.532 178.081 177.584 -0.058 0.000 1.082 275 A CA 0.366 52.339 52.037 -0.108 0.000 0.785 275 A CB 1.336 20.006 19.000 -0.550 0.000 1.020 275 A HN 0.300 nan 8.150 nan 0.000 0.489 276 S N -0.642 115.088 115.700 0.049 0.000 2.819 276 S HA 0.911 5.381 4.470 0.000 0.000 0.299 276 S C -0.211 174.177 174.600 -0.353 0.000 1.192 276 S CA 0.268 58.444 58.200 -0.040 0.000 0.847 276 S CB 1.531 64.769 63.200 0.064 0.000 1.224 276 S HN 2.476 nan 8.310 nan 0.000 0.537 277 G N -0.019 108.284 108.800 -0.828 0.000 2.356 277 G HA2 0.335 4.295 3.960 0.000 0.000 0.300 277 G HA3 0.335 4.295 3.960 0.000 0.000 0.300 277 G C -2.528 172.088 174.900 -0.472 0.000 1.331 277 G CA -0.776 43.611 45.100 -1.189 0.000 0.905 277 G HN 0.778 nan 8.290 nan 0.000 0.587 278 L N 0.671 121.763 121.223 -0.218 0.000 2.406 278 L HA 0.547 4.888 4.340 0.000 0.000 0.272 278 L C 0.664 177.551 176.870 0.030 0.000 0.980 278 L CA -0.885 53.970 54.840 0.025 0.000 0.831 278 L CB 1.788 43.934 42.059 0.146 0.000 1.253 278 L HN 0.710 nan 8.230 nan 0.000 0.406 279 M N 0.892 120.524 119.600 0.054 0.000 2.537 279 M HA -0.185 4.296 4.480 0.000 0.000 0.205 279 M C 0.026 176.327 176.300 0.002 0.000 0.450 279 M CA 0.737 56.065 55.300 0.047 0.000 0.553 279 M CB -1.948 30.677 32.600 0.041 0.000 2.046 279 M HN 0.723 nan 8.290 nan 0.000 0.797 280 A N -0.099 122.708 122.820 -0.021 0.000 2.304 280 A HA 0.843 5.163 4.320 0.000 0.000 0.301 280 A C 0.812 178.295 177.584 -0.169 0.000 1.132 280 A CA 0.364 52.322 52.037 -0.131 0.000 0.819 280 A CB 1.032 19.953 19.000 -0.131 0.000 1.094 280 A HN 0.799 nan 8.150 nan 0.000 0.492 281 G N -0.379 108.156 108.800 -0.442 0.000 2.659 281 G HA2 0.631 4.591 3.960 0.000 0.000 0.296 281 G HA3 0.631 4.591 3.960 0.000 0.000 0.296 281 G C -1.515 172.882 174.900 -0.839 0.000 1.369 281 G CA -0.436 44.435 45.100 -0.381 0.000 0.937 281 G HN 0.431 nan 8.290 nan 0.000 0.485 282 F N 0.759 120.616 119.950 -0.155 0.000 2.539 282 F HA 0.537 5.064 4.527 0.000 0.000 0.328 282 F C -0.368 175.246 175.800 -0.311 0.000 1.148 282 F CA -0.830 57.019 58.000 -0.251 0.000 0.940 282 F CB 2.462 41.363 39.000 -0.166 0.000 1.194 282 F HN 0.381 nan 8.300 nan 0.000 0.438 283 L N 4.636 125.658 121.223 -0.334 0.000 2.349 283 L HA 0.659 4.999 4.340 0.000 0.000 0.278 283 L C -1.743 174.854 176.870 -0.456 0.000 0.996 283 L CA -0.505 54.145 54.840 -0.315 0.000 0.825 283 L CB 0.631 42.540 42.059 -0.251 0.000 1.243 283 L HN 0.357 nan 8.230 nan 0.000 0.412 284 F N 4.701 124.455 119.950 -0.326 0.000 2.334 284 F HA 0.521 5.048 4.527 0.000 0.000 0.367 284 F C 0.462 176.178 175.800 -0.141 0.000 1.115 284 F CA -0.372 57.503 58.000 -0.208 0.000 1.116 284 F CB 0.902 39.762 39.000 -0.232 0.000 1.230 284 F HN 0.443 nan 8.300 nan 0.000 0.484 285 R N 2.016 122.514 120.500 -0.004 0.000 2.265 285 R HA 0.519 4.859 4.340 0.000 0.000 0.328 285 R C 0.780 177.077 176.300 -0.006 0.000 0.969 285 R CA 0.051 56.132 56.100 -0.031 0.000 0.832 285 R CB 0.841 31.097 30.300 -0.073 0.000 1.139 285 R HN 0.881 nan 8.270 nan 0.000 0.457 286 G N 3.014 111.796 108.800 -0.031 0.000 2.198 286 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 286 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 286 G C -0.082 174.787 174.900 -0.052 0.000 1.025 286 G CA 0.205 45.283 45.100 -0.038 0.000 0.769 286 G HN 0.626 nan 8.290 nan 0.000 0.507 287 C N -0.801 118.451 119.300 -0.080 0.000 2.351 287 C HA 0.873 5.333 4.460 0.000 0.000 0.359 287 C C 0.367 175.131 174.990 -0.378 0.000 1.193 287 C CA -0.549 58.457 59.018 -0.020 0.000 2.270 287 C CB 1.112 28.997 27.740 0.241 0.000 2.369 287 C HN 0.608 nan 8.230 nan 0.000 0.553 288 H N -1.304 117.807 119.070 0.068 0.000 2.894 288 H HA 0.458 5.014 4.556 0.000 0.000 0.367 288 H C -0.329 174.984 175.328 -0.024 0.000 1.144 288 H CA -0.660 55.297 56.048 -0.152 0.000 1.180 288 H CB 0.602 30.282 29.762 -0.136 0.000 1.758 288 H HN 0.639 nan 8.280 nan 0.000 0.541 289 F N -0.868 119.161 119.950 0.131 0.000 3.091 289 F HA -0.294 4.233 4.527 0.000 0.000 0.288 289 F C -0.301 175.558 175.800 0.099 0.000 0.907 289 F CA 0.008 58.072 58.000 0.106 0.000 1.028 289 F CB -1.969 37.099 39.000 0.114 0.000 1.022 289 F HN 0.344 nan 8.300 nan 0.000 0.665 290 C N 0.755 120.122 119.300 0.112 0.000 2.397 290 C HA 0.765 5.225 4.460 0.000 0.000 0.343 290 C C 0.400 175.389 174.990 -0.002 0.000 1.188 290 C CA -0.980 58.108 59.018 0.117 0.000 1.992 290 C CB 1.876 29.728 27.740 0.188 0.000 2.358 290 C HN 0.300 nan 8.230 nan 0.000 0.518 291 K N 1.514 121.933 120.400 0.033 0.000 2.464 291 K HA 0.556 4.876 4.320 0.000 0.000 0.253 291 K C -1.224 175.366 176.600 -0.016 0.000 0.933 291 K CA -0.689 55.604 56.287 0.010 0.000 0.801 291 K CB 1.951 34.459 32.500 0.013 0.000 1.271 291 K HN 0.438 nan 8.250 nan 0.000 0.430 292 M N 3.267 122.857 119.600 -0.016 0.000 2.047 292 M HA 0.242 4.722 4.480 0.000 0.000 0.342 292 M C -1.665 174.578 176.300 -0.095 0.000 1.058 292 M CA -0.625 54.654 55.300 -0.035 0.000 0.991 292 M CB 0.961 33.537 32.600 -0.040 0.000 1.474 292 M HN 0.325 nan 8.290 nan 0.000 0.419 293 V N 5.060 124.839 119.914 -0.225 0.000 2.459 293 V HA 0.394 4.514 4.120 0.000 0.000 0.295 293 V C -0.207 175.790 176.094 -0.161 0.000 1.029 293 V CA -0.675 61.460 62.300 -0.275 0.000 0.874 293 V CB 1.633 33.067 31.823 -0.648 0.000 0.985 293 V HN 0.873 nan 8.190 nan 0.000 0.438 294 D N 2.210 122.587 120.400 -0.039 0.000 2.686 294 D HA -0.181 4.459 4.640 0.000 0.000 0.235 294 D C 0.649 176.963 176.300 0.023 0.000 1.160 294 D CA 1.180 55.194 54.000 0.022 0.000 0.645 294 D CB -0.646 40.177 40.800 0.039 0.000 1.039 294 D HN 0.997 nan 8.370 nan 0.000 0.423 295 A N 0.873 123.709 122.820 0.025 0.000 2.566 295 A HA 0.022 4.342 4.320 0.000 0.000 0.245 295 A C 1.036 178.639 177.584 0.033 0.000 1.056 295 A CA 0.201 52.234 52.037 -0.006 0.000 0.757 295 A CB 0.150 19.168 19.000 0.030 0.000 0.979 295 A HN 0.237 nan 8.150 nan 0.000 0.508 296 N N 2.696 121.410 118.700 0.022 0.000 3.303 296 N HA -0.031 4.709 4.740 0.000 0.000 0.304 296 N C 0.336 175.883 175.510 0.061 0.000 1.302 296 N CA 0.409 53.490 53.050 0.051 0.000 1.213 296 N CB -1.135 37.396 38.487 0.073 0.000 1.481 296 N HN 0.779 nan 8.380 nan 0.000 0.546 297 N N 0.142 118.875 118.700 0.055 0.000 2.714 297 N HA -0.133 4.607 4.740 0.000 0.000 0.253 297 N C -2.374 173.189 175.510 0.089 0.000 1.024 297 N CA -0.227 52.861 53.050 0.064 0.000 0.726 297 N CB -0.023 38.496 38.487 0.053 0.000 0.908 297 N HN 0.375 nan 8.380 nan 0.000 0.542 298 P HA 0.036 nan 4.420 nan 0.000 0.271 298 P C -0.477 176.912 177.300 0.149 0.000 1.218 298 P CA 0.026 63.185 63.100 0.099 0.000 0.780 298 P CB 1.460 33.272 31.700 0.186 0.000 0.901 299 S N 1.649 117.443 115.700 0.157 0.000 2.438 299 S HA 0.503 4.973 4.470 0.000 0.000 0.293 299 S C 0.622 175.348 174.600 0.209 0.000 1.141 299 S CA -0.559 57.801 58.200 0.267 0.000 1.080 299 S CB -0.314 63.072 63.200 0.311 0.000 0.978 299 S HN 0.592 nan 8.310 nan 0.000 0.479 300 G N 3.198 112.139 108.800 0.235 0.000 2.636 300 G HA2 0.510 4.470 3.960 0.000 0.000 0.246 300 G HA3 0.510 4.470 3.960 0.000 0.000 0.246 300 G C 0.532 175.522 174.900 0.150 0.000 1.216 300 G CA -0.140 45.063 45.100 0.172 0.000 0.854 300 G HN 0.900 nan 8.290 nan 0.000 0.572 301 G N -0.542 108.316 108.800 0.096 0.000 2.940 301 G HA2 0.399 4.359 3.960 0.000 0.000 0.164 301 G HA3 0.399 4.359 3.960 0.000 0.000 0.164 301 G C 1.088 176.045 174.900 0.094 0.000 1.326 301 G CA 0.274 45.424 45.100 0.084 0.000 1.020 301 G HN 0.655 nan 8.290 nan 0.000 0.586 302 K N -0.214 120.229 120.400 0.072 0.000 2.103 302 K HA 0.027 4.347 4.320 0.000 0.000 0.204 302 K C 0.460 177.089 176.600 0.048 0.000 1.052 302 K CA 1.075 57.407 56.287 0.074 0.000 0.945 302 K CB -0.164 32.373 32.500 0.062 0.000 0.722 302 K HN 0.330 nan 8.250 nan 0.000 0.443 303 D N -0.035 120.380 120.400 0.024 0.000 2.451 303 D HA 0.212 4.852 4.640 0.000 0.000 0.259 303 D C -0.004 176.307 176.300 0.017 0.000 1.201 303 D CA 0.117 54.123 54.000 0.011 0.000 1.028 303 D CB 0.434 41.221 40.800 -0.022 0.000 1.095 303 D HN 0.310 nan 8.370 nan 0.000 0.539 304 G N -0.131 108.680 108.800 0.018 0.000 2.484 304 G HA2 0.116 4.076 3.960 0.000 0.000 0.235 304 G HA3 0.116 4.076 3.960 0.000 0.000 0.235 304 G C 1.287 176.201 174.900 0.024 0.000 1.282 304 G CA -0.291 44.825 45.100 0.027 0.000 0.857 304 G HN 0.431 nan 8.290 nan 0.000 0.571 305 I N 0.877 121.484 120.570 0.061 0.000 2.286 305 I HA 0.043 4.213 4.170 0.000 0.000 0.245 305 I C 0.672 176.874 176.117 0.142 0.000 1.104 305 I CA 1.130 62.502 61.300 0.120 0.000 1.397 305 I CB -0.149 37.954 38.000 0.171 0.000 1.072 305 I HN 0.261 nan 8.210 nan 0.000 0.417 306 I N 0.573 121.163 120.570 0.033 0.000 2.468 306 I HA 0.242 4.412 4.170 0.000 0.000 0.284 306 I C -0.923 175.068 176.117 -0.210 0.000 1.038 306 I CA -0.149 61.113 61.300 -0.064 0.000 1.083 306 I CB 1.861 39.781 38.000 -0.134 0.000 1.223 306 I HN -0.138 nan 8.210 nan 0.000 0.443 307 T N 5.784 120.180 114.554 -0.263 0.000 2.812 307 T HA 0.538 4.888 4.350 0.000 0.000 0.282 307 T C -0.686 173.756 174.700 -0.430 0.000 0.990 307 T CA -0.372 61.550 62.100 -0.297 0.000 0.960 307 T CB 1.008 69.765 68.868 -0.185 0.000 0.948 307 T HN 0.130 nan 8.240 nan 0.000 0.438 308 F N 2.383 122.158 119.950 -0.291 0.000 2.325 308 F HA 0.368 4.895 4.527 0.000 0.000 0.369 308 F C 0.702 176.401 175.800 -0.169 0.000 1.095 308 F CA -0.735 57.132 58.000 -0.223 0.000 1.082 308 F CB 1.075 39.851 39.000 -0.373 0.000 1.289 308 F HN 0.452 nan 8.300 nan 0.000 0.462 309 E N 3.085 123.276 120.200 -0.014 0.000 2.145 309 E HA 0.329 4.680 4.350 0.000 0.000 0.270 309 E C -0.958 175.588 176.600 -0.089 0.000 0.906 309 E CA -0.510 55.827 56.400 -0.105 0.000 0.761 309 E CB 0.812 30.405 29.700 -0.179 0.000 1.116 309 E HN 0.601 nan 8.360 nan 0.000 0.408 310 N N 4.594 123.223 118.700 -0.118 0.000 2.642 310 N HA 0.188 4.928 4.740 0.000 0.000 0.308 310 N C 0.436 175.826 175.510 -0.199 0.000 1.914 310 N CA -0.076 52.892 53.050 -0.137 0.000 0.893 310 N CB 0.682 39.094 38.487 -0.125 0.000 1.322 310 N HN 0.441 nan 8.380 nan 0.000 0.490 311 L N -0.900 120.208 121.223 -0.193 0.000 2.217 311 L HA 0.089 4.430 4.340 0.000 0.000 0.211 311 L C 0.194 176.961 176.870 -0.172 0.000 1.107 311 L CA 0.900 55.613 54.840 -0.212 0.000 0.783 311 L CB -0.015 41.933 42.059 -0.185 0.000 0.919 311 L HN 0.152 nan 8.230 nan 0.000 0.442 312 S N -1.191 114.438 115.700 -0.118 0.000 2.578 312 S HA 0.722 5.193 4.470 0.000 0.000 0.301 312 S C 0.356 174.935 174.600 -0.036 0.000 1.091 312 S CA -0.142 58.015 58.200 -0.072 0.000 1.032 312 S CB 1.971 65.143 63.200 -0.046 0.000 1.064 312 S HN 0.453 nan 8.310 nan 0.000 0.508 313 G N 2.379 111.174 108.800 -0.009 0.000 2.525 313 G HA2 -0.164 3.796 3.960 0.000 0.000 0.248 313 G HA3 -0.164 3.796 3.960 0.000 0.000 0.248 313 G C -1.244 173.691 174.900 0.058 0.000 1.238 313 G CA -0.325 44.800 45.100 0.042 0.000 0.926 313 G HN 0.670 nan 8.290 nan 0.000 0.574 314 D N -0.090 120.390 120.400 0.133 0.000 2.358 314 D HA 0.406 5.046 4.640 0.000 0.000 0.244 314 D C 0.351 176.814 176.300 0.271 0.000 1.163 314 D CA -0.029 54.086 54.000 0.190 0.000 0.945 314 D CB 0.265 41.131 40.800 0.110 0.000 1.152 314 D HN 0.406 nan 8.370 nan 0.000 0.451 315 W N 0.599 121.955 121.300 0.093 0.000 2.223 315 W HA 0.309 4.969 4.660 0.000 0.000 0.334 315 W C 1.320 177.922 176.519 0.137 0.000 1.334 315 W CA -0.106 57.285 57.345 0.077 0.000 1.246 315 W CB 0.199 29.672 29.460 0.022 0.000 1.184 315 W HN 0.232 nan 8.180 nan 0.000 0.563 316 G N 2.928 111.852 108.800 0.206 0.000 2.432 316 G HA2 0.307 4.267 3.960 0.000 0.000 0.239 316 G HA3 0.307 4.267 3.960 0.000 0.000 0.239 316 G C -0.894 174.020 174.900 0.024 0.000 1.291 316 G CA -0.297 44.796 45.100 -0.012 0.000 0.863 316 G HN 0.442 nan 8.290 nan 0.000 0.560 317 K N 0.605 120.952 120.400 -0.088 0.000 2.527 317 K HA 0.531 4.851 4.320 0.000 0.000 0.260 317 K C 0.566 176.748 176.600 -0.698 0.000 0.937 317 K CA -0.102 56.001 56.287 -0.306 0.000 0.826 317 K CB 1.418 33.779 32.500 -0.232 0.000 1.359 317 K HN 1.276 nan 8.250 nan 0.000 0.434 318 G N 1.733 110.202 108.800 -0.552 0.000 2.148 318 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 318 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 318 G C -0.751 173.946 174.900 -0.338 0.000 0.981 318 G CA 0.408 45.287 45.100 -0.368 0.000 0.670 318 G HN 0.687 nan 8.290 nan 0.000 0.528 319 N N -0.030 118.301 118.700 -0.614 0.000 2.419 319 N HA 0.601 5.342 4.740 0.000 0.000 0.264 319 N C -0.735 174.223 175.510 -0.919 0.000 1.031 319 N CA -0.227 52.303 53.050 -0.867 0.000 0.951 319 N CB 0.579 38.304 38.487 -1.270 0.000 1.101 319 N HN 0.346 nan 8.380 nan 0.000 0.488 320 Y N 0.289 120.231 120.300 -0.597 0.000 2.545 320 Y HA 0.497 5.047 4.550 0.000 0.000 0.348 320 Y C -0.345 175.493 175.900 -0.104 0.000 1.002 320 Y CA -1.133 56.804 58.100 -0.271 0.000 1.039 320 Y CB 1.538 39.907 38.460 -0.152 0.000 1.271 320 Y HN 0.092 nan 8.280 nan 0.000 0.467 321 V N 4.679 124.704 119.914 0.186 0.000 2.350 321 V HA 0.387 4.507 4.120 0.000 0.000 0.285 321 V C -0.831 175.322 176.094 0.098 0.000 1.014 321 V CA -0.584 61.762 62.300 0.077 0.000 0.831 321 V CB 1.028 32.791 31.823 -0.100 0.000 1.000 321 V HN 0.447 nan 8.190 nan 0.000 0.433 322 I N 4.581 125.189 120.570 0.064 0.000 2.410 322 I HA 0.706 4.876 4.170 0.000 0.000 0.286 322 I C 0.759 176.927 176.117 0.085 0.000 1.009 322 I CA 0.115 61.451 61.300 0.060 0.000 1.111 322 I CB 0.732 38.711 38.000 -0.034 0.000 1.262 322 I HN 0.826 nan 8.210 nan 0.000 0.443 323 G N 4.579 113.470 108.800 0.152 0.000 2.752 323 G HA2 0.245 4.205 3.960 0.000 0.000 0.234 323 G HA3 0.245 4.205 3.960 0.000 0.000 0.234 323 G C 0.247 175.284 174.900 0.227 0.000 1.367 323 G CA 0.174 45.367 45.100 0.155 0.000 0.879 323 G HN 1.703 nan 8.290 nan 0.000 0.563 324 G N -1.259 107.626 108.800 0.142 0.000 2.750 324 G HA2 0.415 4.375 3.960 0.000 0.000 0.228 324 G HA3 0.415 4.375 3.960 0.000 0.000 0.228 324 G C -0.073 174.867 174.900 0.068 0.000 1.367 324 G CA 1.257 46.435 45.100 0.130 0.000 0.871 324 G HN 2.689 nan 8.290 nan 0.000 0.560 325 R N -2.001 118.517 120.500 0.031 0.000 2.716 325 R HA 0.841 5.181 4.340 0.000 0.000 0.271 325 R C -0.404 175.907 176.300 0.018 0.000 1.028 325 R CA -0.297 55.706 56.100 -0.162 0.000 0.883 325 R CB 1.432 31.631 30.300 -0.168 0.000 1.250 325 R HN 1.619 nan 8.270 nan 0.000 0.465 326 T N -1.645 112.897 114.554 -0.019 0.000 2.883 326 T HA 0.714 5.064 4.350 0.000 0.000 0.296 326 T C -0.701 174.021 174.700 0.037 0.000 1.117 326 T CA -0.841 61.322 62.100 0.104 0.000 1.006 326 T CB 2.027 71.046 68.868 0.252 0.000 1.191 326 T HN 0.506 nan 8.240 nan 0.000 0.508 327 S N 0.393 116.121 115.700 0.047 0.000 2.549 327 S HA 0.747 5.217 4.470 0.000 0.000 0.280 327 S C -1.278 173.287 174.600 -0.058 0.000 1.109 327 S CA -0.667 57.470 58.200 -0.105 0.000 0.905 327 S CB 0.603 63.695 63.200 -0.179 0.000 1.081 327 S HN 0.943 nan 8.310 nan 0.000 0.477 328 Y N 0.317 120.676 120.300 0.098 0.000 2.916 328 Y HA -0.104 4.446 4.550 0.000 0.000 0.465 328 Y C 0.836 176.785 175.900 0.080 0.000 1.210 328 Y CA 1.173 59.339 58.100 0.110 0.000 2.458 328 Y CB -1.331 37.263 38.460 0.224 0.000 1.246 328 Y HN 1.628 nan 8.280 nan 0.000 0.635 329 G N -0.900 108.096 108.800 0.327 0.000 2.719 329 G HA2 0.069 4.029 3.960 0.000 0.000 0.686 329 G HA3 0.069 4.029 3.960 0.000 0.000 0.686 329 G C 0.174 175.115 174.900 0.069 0.000 1.201 329 G CA -0.125 45.082 45.100 0.178 0.000 0.768 329 G HN 1.054 nan 8.290 nan 0.000 0.629 330 S N -0.527 115.222 115.700 0.082 0.000 2.414 330 S HA 0.198 4.668 4.470 0.000 0.000 0.227 330 S C 1.805 176.337 174.600 -0.113 0.000 1.022 330 S CA 1.940 60.147 58.200 0.013 0.000 0.958 330 S CB -0.194 63.108 63.200 0.170 0.000 0.797 330 S HN 1.785 nan 8.310 nan 0.000 0.493 331 V N -1.718 118.157 119.914 -0.064 0.000 4.850 331 V HA 0.579 4.700 4.120 0.000 0.000 0.283 331 V C 0.064 176.112 176.094 -0.076 0.000 1.437 331 V CA -0.985 61.256 62.300 -0.098 0.000 0.825 331 V CB 0.379 32.166 31.823 -0.061 0.000 1.338 331 V HN 0.038 nan 8.190 nan 0.000 0.445 332 S N 0.745 116.412 115.700 -0.055 0.000 2.565 332 S HA 0.285 4.755 4.470 0.000 0.000 0.276 332 S C 1.265 175.883 174.600 0.031 0.000 1.326 332 S CA 0.150 58.336 58.200 -0.023 0.000 1.045 332 S CB 1.201 64.387 63.200 -0.024 0.000 0.918 332 S HN 0.751 nan 8.310 nan 0.000 0.505 333 S N 1.342 117.077 115.700 0.058 0.000 2.356 333 S HA -0.026 4.444 4.470 0.000 0.000 0.223 333 S C 0.644 175.289 174.600 0.075 0.000 1.032 333 S CA 0.682 58.956 58.200 0.123 0.000 1.005 333 S CB 0.023 63.371 63.200 0.248 0.000 0.867 333 S HN 0.551 nan 8.310 nan 0.000 0.449 334 V N 1.766 121.705 119.914 0.041 0.000 2.588 334 V HA 0.463 4.583 4.120 0.000 0.000 0.304 334 V C -0.885 175.233 176.094 0.040 0.000 1.042 334 V CA -0.671 61.601 62.300 -0.047 0.000 0.877 334 V CB 1.773 33.517 31.823 -0.132 0.000 0.996 334 V HN 0.285 nan 8.190 nan 0.000 0.425 335 Q N 3.692 123.472 119.800 -0.033 0.000 2.305 335 Q HA 0.635 4.975 4.340 0.000 0.000 0.271 335 Q C -1.836 174.147 176.000 -0.028 0.000 1.046 335 Q CA -0.447 55.436 55.803 0.132 0.000 0.798 335 Q CB 3.090 31.964 28.738 0.226 0.000 1.286 335 Q HN 0.632 nan 8.270 nan 0.000 0.435 336 F N 1.813 121.918 119.950 0.258 0.000 2.495 336 F HA 0.557 5.084 4.527 0.000 0.000 0.327 336 F C -0.788 175.088 175.800 0.126 0.000 1.103 336 F CA -0.822 57.292 58.000 0.191 0.000 0.949 336 F CB 1.336 40.452 39.000 0.194 0.000 1.142 336 F HN 0.285 nan 8.300 nan 0.000 0.457 337 L N 2.964 124.278 121.223 0.153 0.000 2.406 337 L HA 0.524 4.864 4.340 0.000 0.000 0.272 337 L C 0.101 176.963 176.870 -0.014 0.000 0.980 337 L CA -0.758 54.071 54.840 -0.017 0.000 0.831 337 L CB 1.872 43.745 42.059 -0.309 0.000 1.253 337 L HN 0.589 nan 8.230 nan 0.000 0.406 338 R N 2.030 122.514 120.500 -0.027 0.000 3.205 338 R HA -0.228 4.112 4.340 0.000 0.000 0.249 338 R C -0.951 175.381 176.300 0.054 0.000 0.937 338 R CA 0.347 56.294 56.100 -0.254 0.000 0.641 338 R CB -1.037 28.884 30.300 -0.631 0.000 1.114 338 R HN 0.799 nan 8.270 nan 0.000 0.451 339 N N 0.469 119.383 118.700 0.356 0.000 2.314 339 N HA 0.394 5.134 4.740 0.000 0.000 0.304 339 N C -1.386 174.396 175.510 0.454 0.000 1.073 339 N CA -0.849 52.407 53.050 0.344 0.000 0.822 339 N CB 1.468 40.071 38.487 0.194 0.000 1.280 339 N HN 0.274 nan 8.380 nan 0.000 0.489 340 N N 0.449 119.330 118.700 0.302 0.000 2.558 340 N HA 0.289 5.029 4.740 0.000 0.000 0.285 340 N C 0.141 175.633 175.510 -0.029 0.000 1.112 340 N CA -0.449 52.673 53.050 0.120 0.000 0.857 340 N CB 1.396 39.811 38.487 -0.120 0.000 1.376 340 N HN 0.654 nan 8.380 nan 0.000 0.526 341 G N 1.118 109.875 108.800 -0.071 0.000 2.848 341 G HA2 0.352 4.312 3.960 0.000 0.000 0.208 341 G HA3 0.352 4.312 3.960 0.000 0.000 0.208 341 G C 0.786 175.626 174.900 -0.099 0.000 1.152 341 G CA 0.417 45.438 45.100 -0.132 0.000 0.789 341 G HN 1.002 nan 8.290 nan 0.000 0.531 342 G N -0.596 108.128 108.800 -0.127 0.000 2.796 342 G HA2 -0.219 3.741 3.960 0.000 0.000 0.226 342 G HA3 -0.219 3.741 3.960 0.000 0.000 0.226 342 G C 0.440 175.300 174.900 -0.066 0.000 1.381 342 G CA -0.139 44.825 45.100 -0.228 0.000 0.867 342 G HN 0.115 nan 8.290 nan 0.000 0.552 343 F N 1.220 121.150 119.950 -0.033 0.000 2.269 343 F HA -0.006 4.521 4.527 0.000 0.000 0.301 343 F C 2.752 178.544 175.800 -0.015 0.000 1.082 343 F CA 1.932 59.918 58.000 -0.024 0.000 1.360 343 F CB -0.437 38.549 39.000 -0.024 0.000 1.041 343 F HN 0.670 nan 8.300 nan 0.000 0.512 344 E N 0.491 120.776 120.200 0.142 0.000 2.478 344 E HA -0.181 4.169 4.350 0.000 0.000 0.198 344 E C 0.102 176.740 176.600 0.062 0.000 1.046 344 E CA 0.254 56.709 56.400 0.092 0.000 0.870 344 E CB -0.411 29.334 29.700 0.074 0.000 0.818 344 E HN 0.194 nan 8.360 nan 0.000 0.527 345 R N 1.401 121.924 120.500 0.039 0.000 3.333 345 R HA -0.160 4.180 4.340 0.000 0.000 0.256 345 R C -0.768 175.502 176.300 -0.051 0.000 1.010 345 R CA 0.946 57.038 56.100 -0.013 0.000 0.680 345 R CB -2.869 27.433 30.300 0.003 0.000 1.102 345 R HN 0.266 nan 8.270 nan 0.000 0.440 346 D N 0.728 121.090 120.400 -0.063 0.000 2.517 346 D HA 0.473 5.114 4.640 0.000 0.000 0.220 346 D C 0.661 176.692 176.300 -0.448 0.000 1.158 346 D CA 1.291 55.256 54.000 -0.060 0.000 0.992 346 D CB 0.193 41.030 40.800 0.062 0.000 1.058 346 D HN 0.591 nan 8.370 nan 0.000 0.516 347 G N 0.287 108.530 108.800 -0.928 0.000 2.350 347 G HA2 0.541 4.501 3.960 0.000 0.000 0.305 347 G HA3 0.541 4.501 3.960 0.000 0.000 0.305 347 G C -0.213 174.053 174.900 -1.057 0.000 1.479 347 G CA -0.063 44.212 45.100 -1.375 0.000 0.949 347 G HN 0.767 nan 8.290 nan 0.000 0.651 348 G N -2.201 106.040 108.800 -0.931 0.000 2.293 348 G HA2 0.487 4.447 3.960 0.000 0.000 0.282 348 G HA3 0.487 4.447 3.960 0.000 0.000 0.282 348 G C -1.399 173.377 174.900 -0.207 0.000 1.299 348 G CA 0.405 45.029 45.100 -0.793 0.000 1.018 348 G HN 1.828 nan 8.290 nan 0.000 0.478 349 V N 0.729 120.556 119.914 -0.145 0.000 2.444 349 V HA 0.729 4.849 4.120 0.000 0.000 0.294 349 V C -0.049 176.154 176.094 0.181 0.000 1.022 349 V CA -0.428 61.967 62.300 0.158 0.000 0.850 349 V CB 1.239 33.281 31.823 0.366 0.000 0.992 349 V HN 0.694 nan 8.190 nan 0.000 0.426 350 I N 3.166 123.855 120.570 0.198 0.000 2.534 350 I HA 0.625 4.795 4.170 0.000 0.000 0.288 350 I C 0.905 177.140 176.117 0.197 0.000 1.077 350 I CA -0.559 60.845 61.300 0.174 0.000 1.051 350 I CB 2.039 40.106 38.000 0.111 0.000 1.234 350 I HN 0.802 nan 8.210 nan 0.000 0.425 351 G N 4.372 113.291 108.800 0.199 0.000 2.249 351 G HA2 -0.309 3.652 3.960 0.000 0.000 0.273 351 G HA3 -0.309 3.652 3.960 0.000 0.000 0.273 351 G C -0.393 174.651 174.900 0.241 0.000 1.036 351 G CA 0.113 45.320 45.100 0.178 0.000 0.824 351 G HN 0.516 nan 8.290 nan 0.000 0.504 352 F N 0.988 121.017 119.950 0.131 0.000 2.432 352 F HA 0.763 5.290 4.527 0.000 0.000 0.329 352 F C 0.238 176.110 175.800 0.120 0.000 1.076 352 F CA -0.468 57.605 58.000 0.122 0.000 1.018 352 F CB 2.028 41.119 39.000 0.152 0.000 1.201 352 F HN 0.010 nan 8.300 nan 0.000 0.489 353 T N 3.331 117.350 114.554 -0.891 0.000 2.841 353 T HA 0.397 4.747 4.350 0.000 0.000 0.285 353 T C -1.129 172.921 174.700 -1.084 0.000 0.991 353 T CA -0.660 61.022 62.100 -0.696 0.000 0.966 353 T CB 1.233 69.909 68.868 -0.320 0.000 0.962 353 T HN 0.614 nan 8.240 nan 0.000 0.438 354 S N 3.162 118.501 115.700 -0.601 0.000 2.478 354 S HA 0.646 5.116 4.470 0.000 0.000 0.312 354 S C -1.361 173.182 174.600 -0.095 0.000 1.094 354 S CA -0.689 57.326 58.200 -0.307 0.000 1.081 354 S CB 0.576 63.749 63.200 -0.045 0.000 1.007 354 S HN 0.695 nan 8.310 nan 0.000 0.475 355 Y N 4.357 124.543 120.300 -0.190 0.000 2.376 355 Y HA 0.577 5.127 4.550 0.000 0.000 0.340 355 Y C 0.358 176.145 175.900 -0.187 0.000 0.965 355 Y CA -0.681 57.317 58.100 -0.170 0.000 1.078 355 Y CB 1.013 39.341 38.460 -0.220 0.000 1.193 355 Y HN 0.912 nan 8.280 nan 0.000 0.452 356 R N 3.262 123.215 120.500 -0.912 0.000 3.251 356 R HA -0.204 4.136 4.340 0.000 0.000 0.249 356 R C -1.282 174.841 176.300 -0.295 0.000 0.949 356 R CA 0.687 56.313 56.100 -0.789 0.000 0.645 356 R CB -1.712 27.677 30.300 -1.519 0.000 1.065 356 R HN 0.807 nan 8.270 nan 0.000 0.452 357 A N 0.096 122.828 122.820 -0.148 0.000 2.477 357 A HA 0.463 4.783 4.320 0.000 0.000 0.246 357 A C 1.702 179.229 177.584 -0.096 0.000 1.078 357 A CA 0.181 52.171 52.037 -0.078 0.000 0.770 357 A CB 0.416 19.390 19.000 -0.042 0.000 1.011 357 A HN 0.650 nan 8.150 nan 0.000 0.494 358 G N 0.697 109.354 108.800 -0.238 0.000 2.470 358 G HA2 -0.043 3.917 3.960 0.000 0.000 0.220 358 G HA3 -0.043 3.917 3.960 0.000 0.000 0.220 358 G C 0.906 175.716 174.900 -0.150 0.000 1.121 358 G CA 1.296 46.075 45.100 -0.535 0.000 0.766 358 G HN 0.856 nan 8.290 nan 0.000 0.553 359 E N -1.156 118.981 120.200 -0.107 0.000 3.722 359 E HA 0.352 4.702 4.350 0.000 0.000 0.276 359 E C -0.132 176.465 176.600 -0.005 0.000 0.942 359 E CA -0.374 55.952 56.400 -0.125 0.000 1.088 359 E CB 0.552 30.028 29.700 -0.373 0.000 2.828 359 E HN 0.189 nan 8.360 nan 0.000 0.539 360 S N -0.853 114.799 115.700 -0.080 0.000 2.664 360 S HA 0.437 4.907 4.470 0.000 0.000 0.304 360 S C 0.596 175.157 174.600 -0.065 0.000 1.099 360 S CA -0.312 57.856 58.200 -0.054 0.000 1.003 360 S CB 1.569 64.718 63.200 -0.085 0.000 1.092 360 S HN 0.582 nan 8.310 nan 0.000 0.525 361 G N 0.628 109.359 108.800 -0.116 0.000 2.434 361 G HA2 0.070 4.030 3.960 0.000 0.000 0.214 361 G HA3 0.070 4.030 3.960 0.000 0.000 0.214 361 G C 0.016 174.885 174.900 -0.052 0.000 1.202 361 G CA 0.737 45.766 45.100 -0.118 0.000 0.788 361 G HN 0.533 nan 8.290 nan 0.000 0.539 362 V N 0.047 119.862 119.914 -0.165 0.000 2.638 362 V HA 0.563 4.683 4.120 0.000 0.000 0.306 362 V C -0.583 175.513 176.094 0.003 0.000 1.052 362 V CA -0.918 61.388 62.300 0.010 0.000 0.885 362 V CB 2.005 33.913 31.823 0.142 0.000 0.999 362 V HN 0.324 nan 8.190 nan 0.000 0.424 363 K N 2.764 123.216 120.400 0.087 0.000 2.482 363 K HA 0.659 4.979 4.320 0.000 0.000 0.251 363 K C -0.629 176.093 176.600 0.204 0.000 0.936 363 K CA -0.389 55.923 56.287 0.042 0.000 0.791 363 K CB 2.111 34.578 32.500 -0.055 0.000 1.213 363 K HN 0.822 nan 8.250 nan 0.000 0.428 364 T N 0.417 115.042 114.554 0.119 0.000 2.767 364 T HA 0.356 4.706 4.350 0.000 0.000 0.284 364 T C -0.181 174.648 174.700 0.216 0.000 0.973 364 T CA -0.708 61.545 62.100 0.255 0.000 0.996 364 T CB 0.259 69.212 68.868 0.141 0.000 0.927 364 T HN 0.403 nan 8.240 nan 0.000 0.456 365 W N 2.279 123.627 121.300 0.079 0.000 2.137 365 W HA 0.411 5.071 4.660 0.000 0.000 0.344 365 W C 0.545 177.083 176.519 0.032 0.000 1.286 365 W CA -0.007 57.359 57.345 0.034 0.000 1.240 365 W CB 0.314 29.789 29.460 0.025 0.000 1.141 365 W HN 0.658 nan 8.180 nan 0.000 0.579 366 Q N 1.187 121.067 119.800 0.132 0.000 2.387 366 Q HA 0.673 5.013 4.340 0.000 0.000 0.273 366 Q C 0.403 176.478 176.000 0.126 0.000 1.089 366 Q CA -0.129 55.731 55.803 0.094 0.000 0.824 366 Q CB 1.985 30.727 28.738 0.007 0.000 1.367 366 Q HN 0.757 nan 8.270 nan 0.000 0.443 367 G N 0.417 109.282 108.800 0.110 0.000 2.693 367 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 367 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 367 G C -0.743 174.226 174.900 0.116 0.000 1.354 367 G CA -0.511 44.649 45.100 0.100 0.000 0.873 367 G HN 0.596 nan 8.290 nan 0.000 0.562 368 T N 0.255 114.863 114.554 0.090 0.000 2.817 368 T HA 0.527 4.877 4.350 0.000 0.000 0.293 368 T C 0.098 174.844 174.700 0.077 0.000 0.964 368 T CA -0.079 62.063 62.100 0.071 0.000 1.085 368 T CB 1.567 70.466 68.868 0.051 0.000 0.921 368 T HN 1.005 nan 8.240 nan 0.000 0.502 369 V N 3.729 123.670 119.914 0.044 0.000 2.407 369 V HA 0.679 4.799 4.120 0.000 0.000 0.291 369 V C 0.891 176.971 176.094 -0.024 0.000 1.018 369 V CA 0.368 62.680 62.300 0.020 0.000 0.842 369 V CB 0.598 32.398 31.823 -0.038 0.000 0.996 369 V HN 1.238 nan 8.190 nan 0.000 0.426 370 G N 5.180 113.972 108.800 -0.013 0.000 2.552 370 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 370 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 370 G C 0.838 175.731 174.900 -0.011 0.000 1.174 370 G CA 0.557 45.644 45.100 -0.022 0.000 0.955 370 G HN 1.104 nan 8.290 nan 0.000 0.546 371 S N 0.159 115.847 115.700 -0.019 0.000 2.650 371 S HA 0.566 5.036 4.470 0.000 0.000 0.240 371 S C 0.450 175.043 174.600 -0.013 0.000 1.007 371 S CA 1.407 59.601 58.200 -0.009 0.000 0.984 371 S CB -0.127 63.067 63.200 -0.010 0.000 0.910 371 S HN 1.176 nan 8.310 nan 0.000 0.509 372 T N -0.120 114.417 114.554 -0.028 0.000 2.804 372 T HA 0.468 4.818 4.350 0.000 0.000 0.290 372 T C -0.643 174.037 174.700 -0.034 0.000 1.099 372 T CA -0.271 61.805 62.100 -0.040 0.000 1.011 372 T CB 1.744 70.558 68.868 -0.090 0.000 1.291 372 T HN 0.072 nan 8.240 nan 0.000 0.523 373 T N 0.693 115.223 114.554 -0.040 0.000 2.907 373 T HA 0.378 4.728 4.350 0.000 0.000 0.298 373 T C 1.167 175.820 174.700 -0.078 0.000 1.017 373 T CA 0.255 62.355 62.100 -0.000 0.000 1.118 373 T CB 0.391 69.317 68.868 0.097 0.000 0.948 373 T HN 0.656 nan 8.240 nan 0.000 0.531 374 S N 3.788 119.503 115.700 0.024 0.000 2.559 374 S HA 0.301 4.771 4.470 0.000 0.000 0.226 374 S C 0.648 175.328 174.600 0.134 0.000 1.000 374 S CA -0.681 57.533 58.200 0.025 0.000 0.948 374 S CB 0.059 63.333 63.200 0.123 0.000 0.870 374 S HN 0.714 nan 8.310 nan 0.000 0.497 375 R N 1.437 122.042 120.500 0.175 0.000 2.774 375 R HA 0.400 4.740 4.340 0.000 0.000 0.269 375 R C -0.785 175.725 176.300 0.350 0.000 1.068 375 R CA 0.133 56.376 56.100 0.237 0.000 1.180 375 R CB 0.082 30.514 30.300 0.221 0.000 1.077 375 R HN 0.385 nan 8.270 nan 0.000 0.513 376 N N -0.385 118.448 118.700 0.222 0.000 2.229 376 N HA 0.384 5.124 4.740 0.000 0.000 0.298 376 N C -1.681 173.871 175.510 0.069 0.000 1.114 376 N CA -0.598 52.643 53.050 0.318 0.000 0.776 376 N CB 1.515 40.180 38.487 0.296 0.000 1.501 376 N HN 0.356 nan 8.380 nan 0.000 0.474 377 Y N -0.161 120.296 120.300 0.260 0.000 2.581 377 Y HA 0.429 4.979 4.550 0.000 0.000 0.345 377 Y C 0.002 175.955 175.900 0.088 0.000 1.036 377 Y CA -1.007 57.135 58.100 0.071 0.000 1.042 377 Y CB 1.416 39.829 38.460 -0.079 0.000 1.289 377 Y HN 0.466 nan 8.280 nan 0.000 0.471 378 N N 0.911 119.742 118.700 0.219 0.000 2.716 378 N HA -0.201 4.539 4.740 0.000 0.000 0.250 378 N C -1.348 174.206 175.510 0.074 0.000 1.033 378 N CA 0.851 53.994 53.050 0.155 0.000 0.727 378 N CB -1.097 37.443 38.487 0.089 0.000 0.950 378 N HN 0.512 nan 8.380 nan 0.000 0.541 379 L N 0.099 121.403 121.223 0.135 0.000 2.332 379 L HA 0.374 4.714 4.340 0.000 0.000 0.269 379 L C 0.797 177.384 176.870 -0.473 0.000 1.016 379 L CA -0.777 53.842 54.840 -0.369 0.000 0.809 379 L CB 1.322 42.910 42.059 -0.786 0.000 1.280 379 L HN -0.017 nan 8.230 nan 0.000 0.447 380 Q N 1.023 120.427 119.800 -0.660 0.000 2.245 380 Q HA 0.532 4.872 4.340 0.000 0.000 0.256 380 Q C -1.662 173.853 176.000 -0.808 0.000 0.942 380 Q CA -0.307 55.221 55.803 -0.457 0.000 0.896 380 Q CB 2.139 30.760 28.738 -0.196 0.000 1.272 380 Q HN 0.341 nan 8.270 nan 0.000 0.442 381 F N 1.770 121.707 119.950 -0.023 0.000 2.902 381 F HA 0.456 4.983 4.527 0.000 0.000 0.368 381 F C -0.230 175.575 175.800 0.009 0.000 1.202 381 F CA -0.630 57.380 58.000 0.015 0.000 1.109 381 F CB 1.205 40.199 39.000 -0.010 0.000 1.418 381 F HN 0.248 nan 8.300 nan 0.000 0.527 382 R N 0.804 121.400 120.500 0.160 0.000 2.774 382 R HA 0.378 4.718 4.340 0.000 0.000 0.272 382 R C -1.086 175.292 176.300 0.130 0.000 1.000 382 R CA -1.255 54.907 56.100 0.104 0.000 0.906 382 R CB 1.746 32.084 30.300 0.063 0.000 1.227 382 R HN 0.411 nan 8.270 nan 0.000 0.468 383 D N 0.409 120.864 120.400 0.092 0.000 2.702 383 D HA -0.155 4.485 4.640 0.000 0.000 0.233 383 D C -0.893 175.503 176.300 0.159 0.000 1.164 383 D CA 1.225 55.285 54.000 0.100 0.000 0.638 383 D CB -0.864 39.986 40.800 0.082 0.000 1.041 383 D HN 0.364 nan 8.370 nan 0.000 0.422 384 S N -1.094 114.741 115.700 0.224 0.000 2.600 384 S HA 0.774 5.244 4.470 0.000 0.000 0.300 384 S C 0.027 174.836 174.600 0.349 0.000 1.087 384 S CA -0.782 57.621 58.200 0.339 0.000 0.965 384 S CB 3.082 66.618 63.200 0.561 0.000 1.089 384 S HN 0.023 nan 8.310 nan 0.000 0.496 385 V N 1.889 121.961 119.914 0.263 0.000 2.656 385 V HA 0.608 4.728 4.120 0.000 0.000 0.307 385 V C -0.998 175.141 176.094 0.075 0.000 1.051 385 V CA -0.611 61.795 62.300 0.176 0.000 0.893 385 V CB 1.873 33.732 31.823 0.061 0.000 0.999 385 V HN 0.660 nan 8.190 nan 0.000 0.426 386 V N 6.017 125.967 119.914 0.060 0.000 2.483 386 V HA 0.588 4.708 4.120 0.000 0.000 0.297 386 V C -0.448 175.612 176.094 -0.057 0.000 1.027 386 V CA -0.448 61.802 62.300 -0.083 0.000 0.855 386 V CB 1.725 33.372 31.823 -0.293 0.000 0.995 386 V HN 0.807 nan 8.190 nan 0.000 0.424 387 I N 1.427 121.964 120.570 -0.056 0.000 2.545 387 I HA 0.632 4.803 4.170 0.000 0.000 0.292 387 I C -0.340 175.752 176.117 -0.043 0.000 1.040 387 I CA -1.022 60.202 61.300 -0.127 0.000 1.068 387 I CB 1.628 39.611 38.000 -0.029 0.000 1.251 387 I HN 0.680 nan 8.210 nan 0.000 0.424 388 Y N 2.208 122.559 120.300 0.084 0.000 3.305 388 Y HA -0.145 4.405 4.550 0.000 0.000 0.212 388 Y C -2.150 173.865 175.900 0.191 0.000 1.248 388 Y CA -0.171 58.010 58.100 0.135 0.000 1.359 388 Y CB -1.909 36.439 38.460 -0.187 0.000 1.407 388 Y HN 0.544 nan 8.280 nan 0.000 0.572 389 P HA 0.156 nan 4.420 nan 0.000 0.277 389 P C 0.926 178.327 177.300 0.168 0.000 1.240 389 P CA -0.176 63.004 63.100 0.133 0.000 0.798 389 P CB 2.024 33.744 31.700 0.034 0.000 0.979 390 V N 0.707 120.707 119.914 0.144 0.000 2.548 390 V HA -0.126 3.994 4.120 0.000 0.000 0.249 390 V C 1.275 177.247 176.094 -0.203 0.000 1.055 390 V CA 1.743 64.017 62.300 -0.044 0.000 1.065 390 V CB -0.948 30.992 31.823 0.196 0.000 0.681 390 V HN 0.579 nan 8.190 nan 0.000 0.462 391 W N -0.754 120.438 121.300 -0.180 0.000 4.339 391 W HA 0.347 5.007 4.660 0.000 0.000 0.547 391 W C 0.267 176.697 176.519 -0.148 0.000 3.316 391 W CA -0.127 57.103 57.345 -0.192 0.000 1.224 391 W CB -0.591 28.756 29.460 -0.188 0.000 2.202 391 W HN -0.063 nan 8.180 nan 0.000 0.395 392 D N -0.685 119.811 120.400 0.160 0.000 2.326 392 D HA 0.342 4.982 4.640 0.000 0.000 0.251 392 D C 1.048 177.348 176.300 -0.001 0.000 1.023 392 D CA -0.147 53.886 54.000 0.054 0.000 0.966 392 D CB 1.160 41.984 40.800 0.040 0.000 1.156 392 D HN 0.262 nan 8.370 nan 0.000 0.494 393 G N -0.064 108.746 108.800 0.017 0.000 2.496 393 G HA2 -0.042 3.918 3.960 0.000 0.000 0.214 393 G HA3 -0.042 3.918 3.960 0.000 0.000 0.214 393 G C -0.042 174.683 174.900 -0.291 0.000 1.234 393 G CA 0.456 45.514 45.100 -0.070 0.000 0.807 393 G HN 0.364 nan 8.290 nan 0.000 0.543 394 F N 0.292 120.262 119.950 0.033 0.000 2.493 394 F HA 0.436 4.963 4.527 0.000 0.000 0.329 394 F C -1.014 174.651 175.800 -0.224 0.000 1.126 394 F CA -1.129 56.828 58.000 -0.072 0.000 0.937 394 F CB 2.381 41.375 39.000 -0.011 0.000 1.146 394 F HN -0.036 nan 8.300 nan 0.000 0.442 395 D N 4.842 125.193 120.400 -0.082 0.000 2.462 395 D HA 0.322 4.962 4.640 0.000 0.000 0.249 395 D C -0.266 175.926 176.300 -0.181 0.000 1.117 395 D CA -0.108 53.807 54.000 -0.142 0.000 0.900 395 D CB 0.611 41.332 40.800 -0.132 0.000 1.039 395 D HN 0.538 nan 8.370 nan 0.000 0.516 396 L N 2.389 123.462 121.223 -0.250 0.000 2.872 396 L HA 0.436 4.776 4.340 0.000 0.000 0.245 396 L C 1.332 178.153 176.870 -0.082 0.000 1.211 396 L CA -0.664 54.029 54.840 -0.245 0.000 1.013 396 L CB 0.599 42.428 42.059 -0.383 0.000 1.326 396 L HN 0.287 nan 8.230 nan 0.000 0.525 397 G N -0.485 108.279 108.800 -0.060 0.000 2.572 397 G HA2 0.430 4.390 3.960 0.000 0.000 0.261 397 G HA3 0.430 4.390 3.960 0.000 0.000 0.261 397 G C 0.574 175.496 174.900 0.037 0.000 1.197 397 G CA 0.440 45.547 45.100 0.012 0.000 0.870 397 G HN 0.236 nan 8.290 nan 0.000 0.548 398 A N -0.165 122.691 122.820 0.060 0.000 2.141 398 A HA 0.354 4.674 4.320 0.000 0.000 0.201 398 A C 0.563 178.187 177.584 0.066 0.000 1.344 398 A CA 0.227 52.293 52.037 0.049 0.000 0.971 398 A CB 0.559 19.544 19.000 -0.024 0.000 1.035 398 A HN 0.504 nan 8.150 nan 0.000 0.480 399 D N 0.940 121.391 120.400 0.084 0.000 2.198 399 D HA 0.497 5.137 4.640 0.000 0.000 0.247 399 D C 0.038 176.391 176.300 0.088 0.000 1.010 399 D CA 0.275 54.286 54.000 0.020 0.000 0.880 399 D CB 1.821 42.509 40.800 -0.187 0.000 1.209 399 D HN 0.325 nan 8.370 nan 0.000 0.451 408 R N 1.821 122.374 120.500 0.088 0.000 2.587 408 R HA 0.307 4.647 4.340 0.000 0.000 0.283 408 R C -2.659 173.701 176.300 0.100 0.000 1.472 408 R CA -1.414 54.751 56.100 0.108 0.000 1.578 408 R CB 1.213 31.608 30.300 0.158 0.000 1.130 408 R HN -0.028 nan 8.270 nan 0.000 0.602 409 P HA -0.056 nan 4.420 nan 0.000 0.264 409 P C 0.785 178.125 177.300 0.067 0.000 1.193 409 P CA 0.990 64.126 63.100 0.060 0.000 0.763 409 P CB 0.930 32.654 31.700 0.040 0.000 0.810 410 G N 1.473 110.315 108.800 0.070 0.000 2.179 410 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 410 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 410 G C 0.036 175.034 174.900 0.163 0.000 0.977 410 G CA 0.395 45.549 45.100 0.090 0.000 0.641 410 G HN 0.648 nan 8.290 nan 0.000 0.533 411 D N -1.700 118.785 120.400 0.141 0.000 2.781 411 D HA 0.481 5.121 4.640 0.000 0.000 0.295 411 D C -0.168 176.182 176.300 0.082 0.000 1.143 411 D CA -0.795 53.290 54.000 0.142 0.000 1.076 411 D CB 0.653 41.620 40.800 0.278 0.000 1.444 411 D HN 0.020 nan 8.370 nan 0.000 0.567 412 Y N 1.122 121.561 120.300 0.232 0.000 2.620 412 Y HA 0.144 4.694 4.550 0.000 0.000 0.330 412 Y C -1.302 174.709 175.900 0.186 0.000 1.186 412 Y CA -0.919 57.322 58.100 0.234 0.000 1.467 412 Y CB 0.356 39.073 38.460 0.429 0.000 1.262 412 Y HN 0.015 nan 8.280 nan 0.000 0.550 413 P HA -0.028 nan 4.420 nan 0.000 0.274 413 P C 0.648 178.040 177.300 0.154 0.000 1.231 413 P CA -0.183 63.020 63.100 0.171 0.000 0.790 413 P CB 1.150 32.914 31.700 0.107 0.000 0.951 414 I N 1.900 122.537 120.570 0.111 0.000 2.530 414 I HA -0.179 3.991 4.170 0.000 0.000 0.257 414 I C 2.168 178.312 176.117 0.045 0.000 1.179 414 I CA 2.096 63.447 61.300 0.084 0.000 1.440 414 I CB -1.680 36.353 38.000 0.055 0.000 1.087 414 I HN 0.452 nan 8.210 nan 0.000 0.440 415 T N -2.408 112.161 114.554 0.025 0.000 2.995 415 T HA -0.174 4.176 4.350 0.000 0.000 0.269 415 T C 1.736 176.395 174.700 -0.070 0.000 1.091 415 T CA 0.863 62.956 62.100 -0.012 0.000 1.128 415 T CB -0.084 68.779 68.868 -0.008 0.000 0.891 415 T HN 0.382 nan 8.240 nan 0.000 0.492 416 Q N -0.286 119.452 119.800 -0.104 0.000 2.107 416 Q HA 0.125 4.465 4.340 0.000 0.000 0.195 416 Q C -0.534 175.151 176.000 -0.525 0.000 0.964 416 Q CA 0.596 56.195 55.803 -0.339 0.000 0.833 416 Q CB 0.364 28.892 28.738 -0.350 0.000 0.910 416 Q HN 0.635 nan 8.270 nan 0.000 0.465 417 Y N 0.382 120.678 120.300 -0.007 0.000 2.326 417 Y HA 0.428 4.978 4.550 0.000 0.000 0.329 417 Y C -2.237 173.671 175.900 0.014 0.000 0.973 417 Y CA -3.105 54.985 58.100 -0.017 0.000 1.162 417 Y CB 1.471 39.904 38.460 -0.045 0.000 1.147 417 Y HN 0.170 nan 8.280 nan 0.000 0.456 418 P HA -0.030 nan 4.420 nan 0.000 0.271 418 P C -0.386 176.953 177.300 0.064 0.000 1.244 418 P CA -0.434 62.711 63.100 0.075 0.000 0.793 418 P CB 0.736 32.463 31.700 0.045 0.000 0.984 419 L N 3.082 124.302 121.223 -0.005 0.000 2.525 419 L HA -0.045 4.295 4.340 0.000 0.000 0.278 419 L C 0.922 177.731 176.870 -0.100 0.000 1.218 419 L CA 1.038 55.792 54.840 -0.143 0.000 0.878 419 L CB -0.879 41.044 42.059 -0.227 0.000 1.127 419 L HN 0.513 nan 8.230 nan 0.000 0.492 420 H N 2.007 121.114 119.070 0.061 0.000 3.395 420 H HA -0.188 4.368 4.556 0.000 0.000 0.222 420 H C 0.199 175.553 175.328 0.043 0.000 1.099 420 H CA 1.349 57.425 56.048 0.047 0.000 1.182 420 H CB -1.134 28.655 29.762 0.044 0.000 1.188 420 H HN 0.786 nan 8.280 nan 0.000 0.317 421 Q N 0.382 120.256 119.800 0.124 0.000 2.155 421 Q HA 0.346 4.686 4.340 0.000 0.000 0.273 421 Q C 0.367 176.375 176.000 0.012 0.000 0.857 421 Q CA -0.204 55.664 55.803 0.107 0.000 1.116 421 Q CB 1.079 29.907 28.738 0.149 0.000 1.209 421 Q HN 0.268 nan 8.270 nan 0.000 0.460 422 L N 2.961 124.153 121.223 -0.053 0.000 2.417 422 L HA 0.195 4.535 4.340 0.000 0.000 0.268 422 L C -1.724 174.978 176.870 -0.279 0.000 1.158 422 L CA -1.614 53.081 54.840 -0.240 0.000 0.819 422 L CB 0.390 42.423 42.059 -0.044 0.000 1.112 422 L HN -0.045 nan 8.230 nan 0.000 0.458 423 P HA 0.100 nan 4.420 nan 0.000 0.225 423 P C 0.798 178.084 177.300 -0.022 0.000 1.813 423 P CA -0.084 62.877 63.100 -0.232 0.000 1.013 423 P CB 0.163 31.662 31.700 -0.336 0.000 1.961 424 L N 1.078 122.216 121.223 -0.141 0.000 2.042 424 L HA -0.207 4.133 4.340 0.000 0.000 0.210 424 L C 0.889 177.581 176.870 -0.296 0.000 1.076 424 L CA 1.214 55.844 54.840 -0.349 0.000 0.749 424 L CB -1.258 40.463 42.059 -0.562 0.000 0.893 424 L HN 0.263 nan 8.230 nan 0.000 0.432 425 N N -2.042 116.558 118.700 -0.166 0.000 2.741 425 N HA -0.180 4.560 4.740 0.000 0.000 0.250 425 N C -0.283 175.235 175.510 0.014 0.000 1.115 425 N CA 0.176 53.202 53.050 -0.040 0.000 0.724 425 N CB -0.869 37.643 38.487 0.041 0.000 1.090 425 N HN 0.384 nan 8.380 nan 0.000 0.558 426 H N 0.225 119.356 119.070 0.103 0.000 2.771 426 H HA 0.229 4.785 4.556 0.000 0.000 0.364 426 H C 0.290 175.683 175.328 0.109 0.000 1.133 426 H CA -0.014 56.112 56.048 0.130 0.000 1.423 426 H CB 0.655 30.583 29.762 0.276 0.000 1.425 426 H HN 0.113 nan 8.280 nan 0.000 0.606 427 L N 4.044 125.392 121.223 0.208 0.000 2.264 427 L HA 0.333 4.673 4.340 0.000 0.000 0.287 427 L C -0.752 176.207 176.870 0.148 0.000 1.039 427 L CA 0.044 54.956 54.840 0.119 0.000 0.829 427 L CB -0.368 41.719 42.059 0.046 0.000 1.211 427 L HN 0.399 nan 8.230 nan 0.000 0.427 428 I N 4.624 125.290 120.570 0.160 0.000 2.382 428 I HA 0.482 4.652 4.170 0.000 0.000 0.286 428 I C -0.995 175.153 176.117 0.052 0.000 1.002 428 I CA -0.414 60.979 61.300 0.155 0.000 1.135 428 I CB 1.754 39.888 38.000 0.223 0.000 1.288 428 I HN 0.563 nan 8.210 nan 0.000 0.448 429 D N 4.827 125.238 120.400 0.018 0.000 2.803 429 D HA 0.256 4.896 4.640 0.000 0.000 0.218 429 D C -0.541 175.740 176.300 -0.030 0.000 1.245 429 D CA -0.374 53.615 54.000 -0.018 0.000 0.821 429 D CB 1.088 41.889 40.800 0.001 0.000 1.626 429 D HN 0.421 nan 8.370 nan 0.000 0.487 430 N N 1.975 120.645 118.700 -0.050 0.000 2.648 430 N HA -0.154 4.586 4.740 0.000 0.000 0.265 430 N C -1.692 173.799 175.510 -0.032 0.000 1.100 430 N CA 0.813 53.843 53.050 -0.033 0.000 0.715 430 N CB -0.880 37.606 38.487 -0.002 0.000 0.881 430 N HN 0.472 nan 8.380 nan 0.000 0.548 431 L N 0.742 121.910 121.223 -0.093 0.000 2.346 431 L HA 0.703 5.043 4.340 0.000 0.000 0.274 431 L C -0.146 176.722 176.870 -0.003 0.000 1.007 431 L CA -1.213 53.574 54.840 -0.088 0.000 0.818 431 L CB 1.677 43.496 42.059 -0.400 0.000 1.284 431 L HN 0.219 nan 8.230 nan 0.000 0.424 432 L N 3.437 124.737 121.223 0.127 0.000 2.385 432 L HA 0.762 5.102 4.340 0.000 0.000 0.273 432 L C -1.137 175.857 176.870 0.206 0.000 0.990 432 L CA -0.328 54.582 54.840 0.117 0.000 0.821 432 L CB 2.059 44.163 42.059 0.075 0.000 1.279 432 L HN 0.288 nan 8.230 nan 0.000 0.412 433 V N 5.160 125.168 119.914 0.157 0.000 2.638 433 V HA 0.702 4.823 4.120 0.000 0.000 0.306 433 V C -0.623 175.490 176.094 0.032 0.000 1.052 433 V CA -0.653 61.733 62.300 0.143 0.000 0.885 433 V CB 1.939 33.902 31.823 0.233 0.000 0.999 433 V HN 0.850 nan 8.190 nan 0.000 0.424 434 R N 2.621 123.083 120.500 -0.063 0.000 2.604 434 R HA 0.617 4.957 4.340 0.000 0.000 0.281 434 R C 0.571 176.652 176.300 -0.364 0.000 1.020 434 R CA 0.392 56.397 56.100 -0.158 0.000 0.899 434 R CB 1.876 32.077 30.300 -0.164 0.000 1.205 434 R HN 1.198 nan 8.270 nan 0.000 0.450 435 G N 1.720 110.380 108.800 -0.233 0.000 2.143 435 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 435 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 435 G C 0.141 175.166 174.900 0.208 0.000 0.991 435 G CA 0.168 45.178 45.100 -0.149 0.000 0.689 435 G HN 0.910 nan 8.290 nan 0.000 0.522 436 A N -0.612 122.263 122.820 0.092 0.000 2.477 436 A HA 0.615 4.935 4.320 0.000 0.000 0.246 436 A C 1.394 178.964 177.584 -0.024 0.000 1.078 436 A CA 0.682 52.769 52.037 0.083 0.000 0.770 436 A CB 0.486 19.501 19.000 0.025 0.000 1.011 436 A HN 1.238 nan 8.150 nan 0.000 0.494 437 L N 2.888 123.917 121.223 -0.324 0.000 2.341 437 L HA 0.233 4.574 4.340 0.000 0.000 0.214 437 L C 1.402 178.096 176.870 -0.293 0.000 1.115 437 L CA 2.001 56.447 54.840 -0.656 0.000 0.820 437 L CB -0.645 40.603 42.059 -1.353 0.000 0.944 437 L HN 0.780 nan 8.230 nan 0.000 0.452 438 G N -1.481 107.172 108.800 -0.245 0.000 3.271 438 G HA2 0.400 4.360 3.960 0.000 0.000 0.174 438 G HA3 0.400 4.360 3.960 0.000 0.000 0.174 438 G C -0.852 174.012 174.900 -0.060 0.000 1.385 438 G CA -0.130 44.858 45.100 -0.188 0.000 0.979 438 G HN -0.127 nan 8.290 nan 0.000 0.610 439 V N 1.158 121.053 119.914 -0.031 0.000 2.509 439 V HA 0.458 4.578 4.120 0.000 0.000 0.284 439 V C 1.640 177.778 176.094 0.074 0.000 1.047 439 V CA 0.421 62.737 62.300 0.025 0.000 0.952 439 V CB 1.069 32.903 31.823 0.017 0.000 0.988 439 V HN 0.804 nan 8.190 nan 0.000 0.469 440 G N 3.587 112.458 108.800 0.118 0.000 2.434 440 G HA2 -0.114 3.846 3.960 0.000 0.000 0.214 440 G HA3 -0.114 3.846 3.960 0.000 0.000 0.214 440 G C 0.124 175.211 174.900 0.311 0.000 1.202 440 G CA 0.739 45.947 45.100 0.180 0.000 0.788 440 G HN 0.494 nan 8.290 nan 0.000 0.539 441 F N 0.917 120.947 119.950 0.134 0.000 2.536 441 F HA 0.657 5.184 4.527 0.000 0.000 0.322 441 F C -0.074 175.805 175.800 0.131 0.000 1.144 441 F CA -0.932 57.162 58.000 0.157 0.000 0.924 441 F CB 1.820 40.884 39.000 0.107 0.000 1.181 441 F HN 0.226 nan 8.300 nan 0.000 0.438 442 G N 6.926 115.475 108.800 -0.419 0.000 2.591 442 G HA2 0.730 4.690 3.960 0.000 0.000 0.306 442 G HA3 0.730 4.690 3.960 0.000 0.000 0.306 442 G C -1.500 173.160 174.900 -0.400 0.000 1.334 442 G CA -0.886 44.066 45.100 -0.246 0.000 0.981 442 G HN 0.904 nan 8.290 nan 0.000 0.491 443 M N 0.481 119.967 119.600 -0.191 0.000 3.012 443 M HA 0.687 5.167 4.480 0.000 0.000 0.272 443 M C -2.258 174.040 176.300 -0.003 0.000 1.187 443 M CA -0.996 54.231 55.300 -0.121 0.000 0.813 443 M CB 2.369 34.883 32.600 -0.143 0.000 1.626 443 M HN 0.567 nan 8.290 nan 0.000 0.507 444 D N -0.573 119.849 120.400 0.036 0.000 2.744 444 D HA 0.931 5.571 4.640 0.000 0.000 0.304 444 D C -0.205 176.137 176.300 0.069 0.000 1.179 444 D CA 0.254 54.296 54.000 0.070 0.000 1.024 444 D CB 1.519 42.409 40.800 0.150 0.000 1.453 444 D HN 1.357 nan 8.370 nan 0.000 0.529 445 G N -0.976 107.871 108.800 0.079 0.000 2.357 445 G HA2 0.322 4.282 3.960 0.000 0.000 0.643 445 G HA3 0.322 4.282 3.960 0.000 0.000 0.643 445 G C -1.649 173.268 174.900 0.030 0.000 1.358 445 G CA -0.583 44.531 45.100 0.023 0.000 0.986 445 G HN 0.635 nan 8.290 nan 0.000 0.620 446 K N -0.464 119.928 120.400 -0.014 0.000 2.318 446 K HA 0.616 4.936 4.320 0.000 0.000 0.249 446 K C 0.953 177.506 176.600 -0.078 0.000 0.942 446 K CA 0.129 56.409 56.287 -0.011 0.000 0.808 446 K CB 1.497 34.025 32.500 0.047 0.000 1.189 446 K HN 2.429 nan 8.250 nan 0.000 0.428 447 G N 3.147 111.872 108.800 -0.126 0.000 2.198 447 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 447 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 447 G C -0.032 174.759 174.900 -0.183 0.000 1.025 447 G CA 0.317 45.321 45.100 -0.160 0.000 0.769 447 G HN 0.310 nan 8.290 nan 0.000 0.507 448 M N -0.787 118.672 119.600 -0.235 0.000 2.288 448 M HA 0.552 5.033 4.480 0.000 0.000 0.334 448 M C -0.100 175.944 176.300 -0.427 0.000 1.150 448 M CA -0.633 54.539 55.300 -0.213 0.000 1.118 448 M CB 0.715 33.214 32.600 -0.168 0.000 1.501 448 M HN 0.103 nan 8.290 nan 0.000 0.462 449 Y N 0.359 120.541 120.300 -0.198 0.000 2.331 449 Y HA 0.570 5.120 4.550 0.000 0.000 0.334 449 Y C -0.362 175.422 175.900 -0.194 0.000 0.960 449 Y CA -0.632 57.337 58.100 -0.219 0.000 1.130 449 Y CB 1.798 40.179 38.460 -0.132 0.000 1.164 449 Y HN 0.339 nan 8.280 nan 0.000 0.458 450 V N 3.358 123.174 119.914 -0.163 0.000 2.656 450 V HA 0.725 4.845 4.120 0.000 0.000 0.307 450 V C -0.823 175.255 176.094 -0.027 0.000 1.051 450 V CA -0.754 61.501 62.300 -0.075 0.000 0.893 450 V CB 2.015 33.798 31.823 -0.066 0.000 0.999 450 V HN 0.781 nan 8.190 nan 0.000 0.426 451 S N 2.710 118.399 115.700 -0.020 0.000 2.564 451 S HA 0.609 5.079 4.470 0.000 0.000 0.274 451 S C -0.517 174.049 174.600 -0.056 0.000 1.124 451 S CA -0.857 57.331 58.200 -0.020 0.000 0.869 451 S CB 1.790 64.989 63.200 -0.003 0.000 1.105 451 S HN 0.766 nan 8.310 nan 0.000 0.472 452 N N 0.645 119.316 118.700 -0.049 0.000 2.671 452 N HA -0.107 4.633 4.740 0.000 0.000 0.261 452 N C -1.074 174.374 175.510 -0.103 0.000 1.053 452 N CA 0.689 53.703 53.050 -0.059 0.000 0.732 452 N CB -1.162 37.301 38.487 -0.039 0.000 0.887 452 N HN 0.672 nan 8.380 nan 0.000 0.546 453 I N 0.696 121.179 120.570 -0.144 0.000 2.377 453 I HA 0.313 4.483 4.170 0.000 0.000 0.293 453 I C 0.689 176.727 176.117 -0.131 0.000 0.987 453 I CA -0.136 61.032 61.300 -0.221 0.000 1.185 453 I CB 1.732 39.468 38.000 -0.440 0.000 1.341 453 I HN -0.061 nan 8.210 nan 0.000 0.455 454 T N 5.672 120.174 114.554 -0.086 0.000 2.847 454 T HA 0.573 4.923 4.350 0.000 0.000 0.291 454 T C -0.258 174.440 174.700 -0.004 0.000 0.998 454 T CA -0.457 61.621 62.100 -0.036 0.000 0.967 454 T CB 1.846 70.704 68.868 -0.017 0.000 0.954 454 T HN 0.234 nan 8.240 nan 0.000 0.441 455 V N 3.843 123.760 119.914 0.005 0.000 2.487 455 V HA 0.553 4.673 4.120 0.000 0.000 0.298 455 V C -0.335 175.773 176.094 0.024 0.000 1.028 455 V CA -0.813 61.510 62.300 0.038 0.000 0.860 455 V CB 1.876 33.737 31.823 0.063 0.000 0.991 455 V HN 0.856 nan 8.190 nan 0.000 0.427 456 E N 2.254 122.465 120.200 0.020 0.000 2.314 456 E HA 0.437 4.787 4.350 0.000 0.000 0.272 456 E C -1.029 175.577 176.600 0.011 0.000 0.884 456 E CA -0.869 55.539 56.400 0.012 0.000 0.753 456 E CB 1.973 31.677 29.700 0.007 0.000 1.213 456 E HN 0.754 nan 8.360 nan 0.000 0.432 457 D N 1.125 121.537 120.400 0.020 0.000 2.803 457 D HA -0.183 4.457 4.640 0.000 0.000 0.233 457 D C -1.525 174.804 176.300 0.048 0.000 1.182 457 D CA 0.482 54.503 54.000 0.036 0.000 0.726 457 D CB -0.877 39.953 40.800 0.050 0.000 0.987 457 D HN 0.371 nan 8.370 nan 0.000 0.412 458 C N 0.975 120.293 119.300 0.030 0.000 2.435 458 C HA 0.846 5.306 4.460 0.000 0.000 0.333 458 C C 1.908 176.882 174.990 -0.027 0.000 1.202 458 C CA -0.133 58.901 59.018 0.025 0.000 1.830 458 C CB 1.170 28.925 27.740 0.025 0.000 2.326 458 C HN 0.638 nan 8.230 nan 0.000 0.507 459 A N 2.084 124.860 122.820 -0.073 0.000 1.970 459 A HA 0.371 4.691 4.320 0.000 0.000 0.216 459 A C 1.175 178.579 177.584 -0.300 0.000 1.170 459 A CA 1.446 53.327 52.037 -0.260 0.000 0.645 459 A CB -0.509 18.294 19.000 -0.329 0.000 0.816 459 A HN 1.024 nan 8.150 nan 0.000 0.447 460 G N -1.409 107.354 108.800 -0.061 0.000 2.795 460 G HA2 0.454 4.414 3.960 0.000 0.000 0.267 460 G HA3 0.454 4.414 3.960 0.000 0.000 0.267 460 G C -0.261 174.645 174.900 0.011 0.000 1.362 460 G CA -0.046 45.071 45.100 0.029 0.000 1.048 460 G HN 0.180 nan 8.290 nan 0.000 0.547 461 S N -0.793 114.931 115.700 0.040 0.000 2.558 461 S HA 0.213 4.683 4.470 0.000 0.000 0.293 461 S C 1.695 176.348 174.600 0.088 0.000 1.292 461 S CA 0.246 58.494 58.200 0.079 0.000 1.063 461 S CB 1.188 64.485 63.200 0.162 0.000 0.831 461 S HN 0.883 nan 8.310 nan 0.000 0.499 462 G N 1.582 110.432 108.800 0.083 0.000 2.408 462 G HA2 0.302 4.262 3.960 0.000 0.000 0.217 462 G HA3 0.302 4.262 3.960 0.000 0.000 0.217 462 G C 0.214 175.204 174.900 0.150 0.000 1.150 462 G CA 0.651 45.807 45.100 0.093 0.000 0.776 462 G HN 1.005 nan 8.290 nan 0.000 0.542 463 A N -1.345 121.566 122.820 0.152 0.000 2.427 463 A HA 0.633 4.953 4.320 0.000 0.000 0.298 463 A C -2.022 175.685 177.584 0.205 0.000 1.036 463 A CA -0.589 51.565 52.037 0.196 0.000 0.701 463 A CB 1.248 20.321 19.000 0.122 0.000 1.250 463 A HN 0.277 nan 8.150 nan 0.000 0.412 464 Y N 3.222 123.565 120.300 0.071 0.000 2.426 464 Y HA 0.600 5.151 4.550 0.000 0.000 0.325 464 Y C -1.215 174.706 175.900 0.035 0.000 0.989 464 Y CA -0.547 57.604 58.100 0.086 0.000 1.284 464 Y CB 1.113 39.609 38.460 0.059 0.000 1.104 464 Y HN 0.565 nan 8.280 nan 0.000 0.481 465 L N 7.632 128.713 121.223 -0.237 0.000 2.301 465 L HA 0.388 4.728 4.340 0.000 0.000 0.278 465 L C -0.446 176.247 176.870 -0.295 0.000 1.022 465 L CA -0.490 54.224 54.840 -0.210 0.000 0.854 465 L CB 1.214 43.115 42.059 -0.263 0.000 1.226 465 L HN 0.633 nan 8.230 nan 0.000 0.429 466 L N 3.752 124.862 121.223 -0.189 0.000 2.865 466 L HA 0.231 4.571 4.340 0.000 0.000 0.233 466 L C 0.509 177.347 176.870 -0.054 0.000 1.320 466 L CA -0.144 54.577 54.840 -0.198 0.000 1.225 466 L CB -0.500 41.359 42.059 -0.333 0.000 1.542 466 L HN 0.646 nan 8.230 nan 0.000 0.432 467 T N -4.017 110.534 114.554 -0.006 0.000 2.940 467 T HA 0.570 4.920 4.350 0.000 0.000 0.288 467 T C -0.791 173.988 174.700 0.131 0.000 1.033 467 T CA -0.766 61.394 62.100 0.100 0.000 1.033 467 T CB 2.576 71.576 68.868 0.221 0.000 1.079 467 T HN 0.218 nan 8.240 nan 0.000 0.496 468 H N -0.385 118.687 119.070 0.004 0.000 2.806 468 H HA 0.362 4.918 4.556 0.000 0.000 0.367 468 H C -0.384 174.921 175.328 -0.038 0.000 1.136 468 H CA -0.542 55.498 56.048 -0.013 0.000 1.178 468 H CB 1.291 31.054 29.762 0.001 0.000 1.718 468 H HN 0.952 nan 8.280 nan 0.000 0.540 469 E N 1.488 121.379 120.200 -0.514 0.000 2.328 469 E HA -0.156 4.194 4.350 0.000 0.000 0.233 469 E C -0.763 175.658 176.600 -0.298 0.000 1.219 469 E CA 1.006 57.157 56.400 -0.416 0.000 0.717 469 E CB -1.161 28.279 29.700 -0.434 0.000 1.210 469 E HN 0.465 nan 8.360 nan 0.000 0.381 470 S N -0.502 115.042 115.700 -0.260 0.000 2.600 470 S HA 0.659 5.129 4.470 0.000 0.000 0.300 470 S C -0.188 174.132 174.600 -0.466 0.000 1.087 470 S CA -0.801 57.156 58.200 -0.405 0.000 0.965 470 S CB 2.690 65.673 63.200 -0.361 0.000 1.089 470 S HN 0.094 nan 8.310 nan 0.000 0.496 471 V N 2.227 121.701 119.914 -0.733 0.000 2.540 471 V HA 0.554 4.674 4.120 0.000 0.000 0.302 471 V C -1.498 174.204 176.094 -0.653 0.000 1.035 471 V CA -0.567 61.415 62.300 -0.531 0.000 0.873 471 V CB 1.006 32.544 31.823 -0.475 0.000 0.992 471 V HN 0.785 nan 8.190 nan 0.000 0.428 472 F N 1.758 121.659 119.950 -0.081 0.000 2.449 472 F HA 0.624 5.151 4.527 0.000 0.000 0.342 472 F C 0.539 176.316 175.800 -0.037 0.000 1.127 472 F CA -0.427 57.542 58.000 -0.052 0.000 0.975 472 F CB 2.156 41.121 39.000 -0.059 0.000 1.146 472 F HN 0.337 nan 8.300 nan 0.000 0.444 473 T N 2.513 117.124 114.554 0.095 0.000 2.807 473 T HA 0.270 4.620 4.350 0.000 0.000 0.279 473 T C -0.409 174.311 174.700 0.034 0.000 0.993 473 T CA -0.861 61.273 62.100 0.057 0.000 0.970 473 T CB 1.022 69.915 68.868 0.042 0.000 0.950 473 T HN 0.603 nan 8.240 nan 0.000 0.441 474 N N 2.566 121.279 118.700 0.022 0.000 2.648 474 N HA -0.150 4.590 4.740 0.000 0.000 0.265 474 N C -0.990 174.512 175.510 -0.013 0.000 1.100 474 N CA 0.234 53.285 53.050 0.001 0.000 0.715 474 N CB -1.083 37.400 38.487 -0.005 0.000 0.881 474 N HN 0.476 nan 8.380 nan 0.000 0.548 475 I N 0.503 121.066 120.570 -0.012 0.000 2.412 475 I HA 0.623 4.793 4.170 0.000 0.000 0.296 475 I C 0.718 176.812 176.117 -0.039 0.000 0.987 475 I CA -1.085 60.191 61.300 -0.040 0.000 1.180 475 I CB 1.150 39.124 38.000 -0.044 0.000 1.340 475 I HN 0.428 nan 8.210 nan 0.000 0.455 476 A N 7.774 130.568 122.820 -0.044 0.000 2.310 476 A HA 0.732 5.052 4.320 0.000 0.000 0.304 476 A C -0.749 176.820 177.584 -0.025 0.000 1.231 476 A CA -0.426 51.594 52.037 -0.028 0.000 0.799 476 A CB 0.695 19.682 19.000 -0.022 0.000 1.162 476 A HN 0.463 nan 8.150 nan 0.000 0.486 477 I N 4.997 125.557 120.570 -0.017 0.000 2.428 477 I HA 0.286 4.456 4.170 0.000 0.000 0.279 477 I C -0.741 175.376 176.117 0.000 0.000 1.040 477 I CA -0.374 60.922 61.300 -0.005 0.000 1.171 477 I CB 0.846 38.843 38.000 -0.006 0.000 1.312 477 I HN 0.405 nan 8.210 nan 0.000 0.470 478 I N 5.324 125.897 120.570 0.005 0.000 2.354 478 I HA 0.271 4.441 4.170 0.000 0.000 0.286 478 I C -0.225 175.897 176.117 0.009 0.000 1.007 478 I CA -0.364 60.939 61.300 0.006 0.000 1.167 478 I CB 0.895 38.898 38.000 0.005 0.000 1.320 478 I HN 0.452 nan 8.210 nan 0.000 0.458 479 D N 3.500 123.905 120.400 0.008 0.000 2.956 479 D HA -0.134 4.506 4.640 0.000 0.000 0.240 479 D C 0.443 176.746 176.300 0.005 0.000 1.141 479 D CA 0.904 54.908 54.000 0.007 0.000 0.820 479 D CB -0.442 40.365 40.800 0.012 0.000 0.988 479 D HN 0.789 nan 8.370 nan 0.000 0.417 480 T N -2.636 111.918 114.554 0.001 0.000 2.910 480 T HA 0.563 4.913 4.350 0.000 0.000 0.287 480 T C 0.645 175.329 174.700 -0.026 0.000 1.050 480 T CA -0.321 61.776 62.100 -0.004 0.000 1.011 480 T CB 1.930 70.808 68.868 0.016 0.000 1.195 480 T HN 0.095 nan 8.240 nan 0.000 0.540 481 N N -0.101 118.571 118.700 -0.046 0.000 2.721 481 N HA -0.210 4.530 4.740 0.000 0.000 0.249 481 N C 0.944 176.376 175.510 -0.131 0.000 1.072 481 N CA 1.311 54.312 53.050 -0.083 0.000 0.710 481 N CB -1.501 36.967 38.487 -0.031 0.000 0.993 481 N HN 0.988 nan 8.380 nan 0.000 0.547 482 T N -3.658 110.809 114.554 -0.144 0.000 3.007 482 T HA -0.080 4.270 4.350 0.000 0.000 0.270 482 T C 1.205 175.775 174.700 -0.216 0.000 1.107 482 T CA 1.224 63.245 62.100 -0.132 0.000 1.118 482 T CB -0.014 68.809 68.868 -0.075 0.000 0.889 482 T HN 0.412 nan 8.240 nan 0.000 0.506 483 K N 0.690 120.832 120.400 -0.431 0.000 2.455 483 K HA 0.138 4.458 4.320 0.000 0.000 0.206 483 K C -0.232 176.070 176.600 -0.496 0.000 1.027 483 K CA -0.086 55.841 56.287 -0.601 0.000 1.113 483 K CB 0.424 32.200 32.500 -1.207 0.000 0.850 483 K HN 0.190 nan 8.250 nan 0.000 0.503 484 D N 0.458 120.693 120.400 -0.274 0.000 2.811 484 D HA -0.207 4.433 4.640 0.000 0.000 0.231 484 D C 0.363 176.698 176.300 0.058 0.000 1.157 484 D CA 0.623 54.572 54.000 -0.086 0.000 0.716 484 D CB -0.671 40.109 40.800 -0.033 0.000 1.077 484 D HN 0.193 nan 8.370 nan 0.000 0.428 485 F N 0.097 119.995 119.950 -0.086 0.000 2.234 485 F HA -0.004 4.523 4.527 0.000 0.000 0.299 485 F C 1.859 177.587 175.800 -0.119 0.000 1.087 485 F CA 1.079 59.005 58.000 -0.125 0.000 1.340 485 F CB -0.121 38.772 39.000 -0.178 0.000 1.031 485 F HN 0.075 nan 8.300 nan 0.000 0.500 486 Q N -2.122 117.734 119.800 0.094 0.000 2.486 486 Q HA 0.678 5.018 4.340 0.000 0.000 0.274 486 Q C 0.901 176.911 176.000 0.017 0.000 1.076 486 Q CA -0.027 55.790 55.803 0.024 0.000 0.872 486 Q CB 1.497 30.248 28.738 0.021 0.000 1.383 486 Q HN -0.023 nan 8.270 nan 0.000 0.478 487 A N 0.476 123.298 122.820 0.004 0.000 2.169 487 A HA 0.125 4.445 4.320 0.000 0.000 0.212 487 A C -0.017 177.579 177.584 0.019 0.000 1.153 487 A CA 0.834 52.872 52.037 0.001 0.000 0.756 487 A CB -0.550 18.436 19.000 -0.023 0.000 0.813 487 A HN 0.664 nan 8.150 nan 0.000 0.471 488 N N -2.682 116.042 118.700 0.040 0.000 2.927 488 N HA 0.150 4.890 4.740 0.000 0.000 0.248 488 N C -0.385 175.163 175.510 0.062 0.000 1.443 488 N CA -0.638 52.444 53.050 0.053 0.000 0.870 488 N CB 0.527 39.061 38.487 0.079 0.000 1.444 488 N HN 0.008 nan 8.380 nan 0.000 0.519 489 Q N -0.066 119.763 119.800 0.048 0.000 2.163 489 Q HA 0.273 4.613 4.340 0.000 0.000 0.198 489 Q C 0.271 176.309 176.000 0.062 0.000 0.954 489 Q CA 0.928 56.757 55.803 0.044 0.000 0.851 489 Q CB 0.676 29.427 28.738 0.022 0.000 0.928 489 Q HN 0.571 nan 8.270 nan 0.000 0.459 490 I N -0.581 120.023 120.570 0.057 0.000 2.534 490 I HA 0.297 4.467 4.170 0.000 0.000 0.288 490 I C -1.953 174.203 176.117 0.064 0.000 1.077 490 I CA -1.128 60.198 61.300 0.042 0.000 1.051 490 I CB 1.694 39.674 38.000 -0.033 0.000 1.234 490 I HN -0.091 nan 8.210 nan 0.000 0.425 491 Y N 8.045 128.284 120.300 -0.103 0.000 2.376 491 Y HA 0.737 5.287 4.550 0.000 0.000 0.340 491 Y C -1.474 174.258 175.900 -0.280 0.000 0.965 491 Y CA -0.979 57.010 58.100 -0.185 0.000 1.078 491 Y CB 1.445 39.765 38.460 -0.233 0.000 1.193 491 Y HN 0.410 nan 8.280 nan 0.000 0.452 492 I N 5.789 125.790 120.570 -0.948 0.000 2.478 492 I HA 0.216 4.386 4.170 0.000 0.000 0.287 492 I C 0.524 176.049 176.117 -0.986 0.000 1.042 492 I CA -0.435 60.375 61.300 -0.816 0.000 1.067 492 I CB 2.355 40.090 38.000 -0.442 0.000 1.233 492 I HN 0.780 nan 8.210 nan 0.000 0.431 493 S N 3.886 119.064 115.700 -0.869 0.000 2.356 493 S HA 0.107 4.577 4.470 0.000 0.000 0.219 493 S C 1.104 175.587 174.600 -0.195 0.000 1.036 493 S CA 0.455 58.357 58.200 -0.498 0.000 0.965 493 S CB -0.198 62.855 63.200 -0.245 0.000 0.864 493 S HN 0.678 nan 8.310 nan 0.000 0.471 494 G N 0.715 109.459 108.800 -0.093 0.000 2.525 494 G HA2 0.572 4.533 3.960 0.000 0.000 0.287 494 G HA3 0.572 4.533 3.960 0.000 0.000 0.287 494 G C -0.191 174.785 174.900 0.126 0.000 1.350 494 G CA -0.493 44.666 45.100 0.099 0.000 1.039 494 G HN 0.728 nan 8.290 nan 0.000 0.513 495 A N -0.769 122.225 122.820 0.290 0.000 2.666 495 A HA 0.496 4.816 4.320 0.000 0.000 0.301 495 A C 0.184 177.740 177.584 -0.048 0.000 1.470 495 A CA -0.295 51.783 52.037 0.069 0.000 1.159 495 A CB -1.111 17.926 19.000 0.062 0.000 1.116 495 A HN 0.602 nan 8.150 nan 0.000 0.548 496 C N 1.565 120.856 119.300 -0.015 0.000 2.822 496 C HA 0.805 5.265 4.460 0.000 0.000 0.341 496 C C 0.072 175.065 174.990 0.005 0.000 1.301 496 C CA -1.033 57.987 59.018 0.003 0.000 1.706 496 C CB 1.655 29.482 27.740 0.146 0.000 2.178 496 C HN 0.769 nan 8.230 nan 0.000 0.481 497 R N 0.875 121.389 120.500 0.023 0.000 2.480 497 R HA 0.660 5.000 4.340 0.000 0.000 0.306 497 R C -1.678 174.677 176.300 0.092 0.000 0.958 497 R CA -0.364 55.745 56.100 0.016 0.000 0.861 497 R CB 1.541 31.819 30.300 -0.038 0.000 1.171 497 R HN 0.547 nan 8.270 nan 0.000 0.445 498 V N 3.419 123.373 119.914 0.067 0.000 2.409 498 V HA 0.326 4.446 4.120 0.000 0.000 0.291 498 V C -0.067 176.051 176.094 0.041 0.000 1.020 498 V CA -0.896 61.455 62.300 0.085 0.000 0.848 498 V CB 1.761 33.599 31.823 0.025 0.000 0.990 498 V HN 0.538 nan 8.190 nan 0.000 0.430 499 N N 3.806 122.535 118.700 0.048 0.000 2.626 499 N HA 0.552 5.292 4.740 0.000 0.000 0.249 499 N C -0.077 175.446 175.510 0.022 0.000 1.021 499 N CA 0.561 53.627 53.050 0.026 0.000 0.886 499 N CB 1.380 39.882 38.487 0.025 0.000 1.149 499 N HN 1.114 nan 8.380 nan 0.000 0.517 500 G N 2.076 110.882 108.800 0.010 0.000 3.251 500 G HA2 -0.058 3.902 3.960 0.000 0.000 0.680 500 G HA3 -0.058 3.902 3.960 0.000 0.000 0.680 500 G C -1.618 173.282 174.900 -0.000 0.000 1.129 500 G CA -0.572 44.530 45.100 0.004 0.000 0.994 500 G HN 0.572 nan 8.290 nan 0.000 0.450 501 L N 3.130 124.347 121.223 -0.009 0.000 2.446 501 L HA 0.742 5.082 4.340 0.000 0.000 0.268 501 L C 0.131 176.991 176.870 -0.016 0.000 0.975 501 L CA -0.950 53.880 54.840 -0.018 0.000 0.848 501 L CB 1.236 43.279 42.059 -0.027 0.000 1.225 501 L HN 0.588 nan 8.230 nan 0.000 0.410 502 R N 5.814 126.304 120.500 -0.016 0.000 2.294 502 R HA 0.757 5.097 4.340 0.000 0.000 0.319 502 R C -1.288 175.005 176.300 -0.012 0.000 0.984 502 R CA -0.674 55.419 56.100 -0.012 0.000 0.861 502 R CB 1.406 31.700 30.300 -0.010 0.000 1.104 502 R HN 0.561 nan 8.270 nan 0.000 0.451 503 L N 3.815 125.033 121.223 -0.007 0.000 2.388 503 L HA 0.563 4.903 4.340 0.000 0.000 0.264 503 L C -0.723 176.147 176.870 0.001 0.000 0.998 503 L CA -1.212 53.625 54.840 -0.005 0.000 0.817 503 L CB 1.771 43.826 42.059 -0.005 0.000 1.338 503 L HN 0.439 nan 8.230 nan 0.000 0.414 504 I N 0.762 121.334 120.570 0.003 0.000 8.362 504 I HA -0.155 4.015 4.170 0.000 0.000 0.126 504 I C 0.528 176.649 176.117 0.006 0.000 1.855 504 I CA 0.779 62.083 61.300 0.006 0.000 2.037 504 I CB -1.600 36.406 38.000 0.009 0.000 3.817 504 I HN 0.924 nan 8.210 nan 0.000 0.169 505 G N 5.175 113.979 108.800 0.007 0.000 2.968 505 G HA2 0.520 4.480 3.960 0.000 0.000 0.206 505 G HA3 0.520 4.480 3.960 0.000 0.000 0.206 505 G C 0.972 175.877 174.900 0.008 0.000 2.051 505 G CA 0.575 45.679 45.100 0.007 0.000 0.773 505 G HN 0.652 nan 8.290 nan 0.000 0.741 506 I N -0.016 120.559 120.570 0.010 0.000 4.227 506 I HA 0.389 4.559 4.170 0.000 0.000 0.334 506 I C 0.930 177.054 176.117 0.012 0.000 1.341 506 I CA -0.243 61.063 61.300 0.010 0.000 1.123 506 I CB 0.215 38.221 38.000 0.011 0.000 1.097 506 I HN 0.049 nan 8.210 nan 0.000 0.399 515 T N 0.649 115.216 114.554 0.022 0.000 2.814 515 T HA 0.233 4.583 4.350 0.000 0.000 0.254 515 T C 0.269 174.979 174.700 0.017 0.000 1.037 515 T CA 1.128 63.238 62.100 0.017 0.000 1.143 515 T CB 0.248 69.123 68.868 0.011 0.000 0.866 515 T HN 0.428 nan 8.240 nan 0.000 0.431 516 I N 1.219 121.795 120.570 0.010 0.000 2.498 516 I HA 0.445 4.616 4.170 0.000 0.000 0.290 516 I C -2.042 174.082 176.117 0.011 0.000 1.032 516 I CA -0.837 60.464 61.300 0.002 0.000 1.073 516 I CB 2.041 40.023 38.000 -0.031 0.000 1.251 516 I HN -0.111 nan 8.210 nan 0.000 0.426 517 D N 6.697 127.121 120.400 0.040 0.000 2.421 517 D HA 0.605 5.245 4.640 0.000 0.000 0.254 517 D C -0.970 175.333 176.300 0.004 0.000 1.238 517 D CA -0.163 53.877 54.000 0.067 0.000 0.919 517 D CB 1.781 42.678 40.800 0.162 0.000 1.152 517 D HN 0.607 nan 8.370 nan 0.000 0.552 518 A N 4.776 127.556 122.820 -0.067 0.000 3.317 518 A HA 0.461 4.781 4.320 0.000 0.000 0.307 518 A C -1.982 175.547 177.584 -0.093 0.000 1.003 518 A CA -0.997 50.949 52.037 -0.151 0.000 0.882 518 A CB 0.914 19.819 19.000 -0.157 0.000 1.136 518 A HN 0.324 nan 8.150 nan 0.000 0.488 519 P HA -0.175 nan 4.420 nan 0.000 0.217 519 P C 0.743 178.025 177.300 -0.030 0.000 1.148 519 P CA 1.485 64.569 63.100 -0.027 0.000 0.834 519 P CB 0.223 31.924 31.700 0.003 0.000 0.783 520 N N -2.048 116.627 118.700 -0.042 0.000 2.187 520 N HA 0.110 4.850 4.740 0.000 0.000 0.212 520 N C -0.095 175.400 175.510 -0.024 0.000 1.152 520 N CA 0.235 53.274 53.050 -0.020 0.000 0.872 520 N CB 0.446 38.936 38.487 0.004 0.000 1.025 520 N HN 0.063 nan 8.380 nan 0.000 0.514 521 S N -0.042 115.630 115.700 -0.046 0.000 2.608 521 S HA 0.446 4.916 4.470 0.000 0.000 0.291 521 S C 0.182 174.759 174.600 -0.039 0.000 1.146 521 S CA -0.336 57.838 58.200 -0.043 0.000 1.043 521 S CB 2.140 65.303 63.200 -0.061 0.000 1.037 521 S HN -0.041 nan 8.310 nan 0.000 0.520 522 T N 2.288 116.824 114.554 -0.031 0.000 2.771 522 T HA 0.592 4.942 4.350 0.000 0.000 0.281 522 T C -0.608 174.077 174.700 -0.024 0.000 0.982 522 T CA -0.406 61.677 62.100 -0.029 0.000 0.978 522 T CB 0.852 69.705 68.868 -0.025 0.000 0.930 522 T HN 0.326 nan 8.240 nan 0.000 0.447 523 V N 2.246 122.142 119.914 -0.030 0.000 2.823 523 V HA 0.847 4.967 4.120 0.000 0.000 0.312 523 V C -0.209 175.871 176.094 -0.023 0.000 1.072 523 V CA -0.759 61.525 62.300 -0.026 0.000 0.937 523 V CB 2.247 34.046 31.823 -0.040 0.000 1.013 523 V HN 0.854 nan 8.190 nan 0.000 0.430 524 S N 1.345 117.036 115.700 -0.015 0.000 2.541 524 S HA 0.689 5.159 4.470 0.000 0.000 0.271 524 S C 0.205 174.799 174.600 -0.009 0.000 1.133 524 S CA 0.445 58.638 58.200 -0.012 0.000 0.876 524 S CB 1.603 64.798 63.200 -0.008 0.000 1.105 524 S HN 2.347 nan 8.310 nan 0.000 0.470 525 G N 3.066 111.861 108.800 -0.009 0.000 2.248 525 G HA2 -0.180 3.780 3.960 0.000 0.000 0.263 525 G HA3 -0.180 3.780 3.960 0.000 0.000 0.263 525 G C -0.143 174.752 174.900 -0.008 0.000 1.082 525 G CA 0.196 45.292 45.100 -0.007 0.000 0.863 525 G HN 0.773 nan 8.290 nan 0.000 0.495 526 I N 1.391 121.954 120.570 -0.011 0.000 2.474 526 I HA 0.456 4.626 4.170 0.000 0.000 0.287 526 I C 1.086 177.200 176.117 -0.006 0.000 1.048 526 I CA 0.518 61.812 61.300 -0.011 0.000 1.383 526 I CB 1.221 39.211 38.000 -0.016 0.000 1.412 526 I HN 0.378 nan 8.210 nan 0.000 0.531 527 T N 1.839 116.390 114.554 -0.004 0.000 2.900 527 T HA 0.868 5.218 4.350 0.000 0.000 0.295 527 T C -0.294 174.406 174.700 0.001 0.000 1.044 527 T CA -0.602 61.498 62.100 0.000 0.000 0.995 527 T CB 2.072 70.940 68.868 -0.000 0.000 1.072 527 T HN 1.161 nan 8.240 nan 0.000 0.473 528 G N 1.722 110.526 108.800 0.006 0.000 2.362 528 G HA2 0.234 4.194 3.960 0.000 0.000 0.656 528 G HA3 0.234 4.194 3.960 0.000 0.000 0.656 528 G C -0.270 174.638 174.900 0.014 0.000 1.376 528 G CA -0.933 44.172 45.100 0.008 0.000 0.971 528 G HN 0.750 nan 8.290 nan 0.000 0.636 529 M N 1.322 120.932 119.600 0.017 0.000 3.700 529 M HA 0.193 4.673 4.480 0.000 0.000 0.190 529 M C 1.122 177.435 176.300 0.022 0.000 1.422 529 M CA -0.206 55.108 55.300 0.024 0.000 1.646 529 M CB -0.781 31.835 32.600 0.026 0.000 1.154 529 M HN 0.505 nan 8.290 nan 0.000 0.506 530 V N 1.669 121.594 119.914 0.019 0.000 2.811 530 V HA 0.063 4.184 4.120 0.000 0.000 0.302 530 V C 0.067 176.177 176.094 0.026 0.000 1.063 530 V CA -0.193 62.119 62.300 0.019 0.000 1.088 530 V CB 1.197 33.028 31.823 0.013 0.000 0.982 530 V HN 0.491 nan 8.190 nan 0.000 0.485 531 D N 7.026 127.443 120.400 0.028 0.000 2.339 531 D HA 0.336 4.976 4.640 0.000 0.000 0.241 531 D C -1.719 174.609 176.300 0.048 0.000 1.183 531 D CA -2.124 51.896 54.000 0.033 0.000 0.859 531 D CB 1.848 42.665 40.800 0.029 0.000 1.067 531 D HN 0.335 nan 8.370 nan 0.000 0.484 532 P HA -0.145 nan 4.420 nan 0.000 0.219 532 P C 1.189 178.607 177.300 0.197 0.000 1.146 532 P CA 1.017 64.191 63.100 0.123 0.000 0.808 532 P CB 0.089 31.865 31.700 0.126 0.000 0.779 533 S N -1.031 114.737 115.700 0.114 0.000 2.515 533 S HA -0.022 4.448 4.470 0.000 0.000 0.231 533 S C 1.519 176.175 174.600 0.093 0.000 0.987 533 S CA 0.351 58.613 58.200 0.103 0.000 0.936 533 S CB -0.684 62.539 63.200 0.038 0.000 0.766 533 S HN 0.154 nan 8.310 nan 0.000 0.528 534 R N 0.409 120.951 120.500 0.071 0.000 2.515 534 R HA 0.461 4.801 4.340 0.000 0.000 0.294 534 R C -0.588 175.731 176.300 0.032 0.000 1.021 534 R CA -0.045 56.083 56.100 0.046 0.000 1.081 534 R CB 0.119 30.439 30.300 0.032 0.000 1.263 534 R HN 0.442 nan 8.270 nan 0.000 0.557 535 I N 0.813 121.401 120.570 0.030 0.000 2.378 535 I HA 0.214 4.384 4.170 0.000 0.000 0.291 535 I C -0.605 175.478 176.117 -0.057 0.000 0.992 535 I CA -0.938 60.347 61.300 -0.026 0.000 1.154 535 I CB 1.707 39.666 38.000 -0.069 0.000 1.315 535 I HN -0.075 nan 8.210 nan 0.000 0.448 536 N N 6.500 125.171 118.700 -0.048 0.000 2.519 536 N HA 0.598 5.338 4.740 0.000 0.000 0.286 536 N C -1.223 174.251 175.510 -0.060 0.000 1.079 536 N CA -0.430 52.591 53.050 -0.049 0.000 0.878 536 N CB 1.539 40.025 38.487 -0.002 0.000 1.375 536 N HN 0.433 nan 8.380 nan 0.000 0.514 537 V N 0.243 120.106 119.914 -0.085 0.000 3.167 537 V HA 0.888 5.008 4.120 0.000 0.000 0.310 537 V C 0.792 176.848 176.094 -0.064 0.000 1.207 537 V CA -0.368 61.887 62.300 -0.074 0.000 1.059 537 V CB 1.113 32.887 31.823 -0.082 0.000 1.079 537 V HN 0.425 nan 8.190 nan 0.000 0.446 538 A N 0.528 123.318 122.820 -0.050 0.000 1.898 538 A HA 0.284 4.604 4.320 0.000 0.000 0.214 538 A C 0.900 178.461 177.584 -0.038 0.000 1.183 538 A CA 1.419 53.435 52.037 -0.036 0.000 0.622 538 A CB -0.543 18.442 19.000 -0.026 0.000 0.824 538 A HN 1.049 nan 8.150 nan 0.000 0.444 539 N N -1.290 117.384 118.700 -0.044 0.000 2.371 539 N HA 0.441 5.181 4.740 0.000 0.000 0.280 539 N C -2.387 173.095 175.510 -0.047 0.000 1.084 539 N CA -0.540 52.486 53.050 -0.040 0.000 0.892 539 N CB 1.394 39.865 38.487 -0.027 0.000 1.653 539 N HN 0.116 nan 8.380 nan 0.000 0.480 540 L N 3.026 124.219 121.223 -0.050 0.000 2.376 540 L HA 0.888 5.228 4.340 0.000 0.000 0.275 540 L C -1.372 175.479 176.870 -0.032 0.000 0.987 540 L CA -0.239 54.572 54.840 -0.049 0.000 0.828 540 L CB 1.395 43.411 42.059 -0.072 0.000 1.249 540 L HN 0.705 nan 8.230 nan 0.000 0.409 541 A N 3.660 126.465 122.820 -0.025 0.000 2.574 541 A HA 0.817 5.137 4.320 0.000 0.000 0.297 541 A C -1.529 176.047 177.584 -0.014 0.000 1.062 541 A CA -0.625 51.401 52.037 -0.017 0.000 0.686 541 A CB 1.521 20.512 19.000 -0.015 0.000 1.285 541 A HN 0.482 nan 8.150 nan 0.000 0.403 542 E N 1.978 122.171 120.200 -0.012 0.000 2.683 542 E HA 0.217 4.567 4.350 0.000 0.000 0.224 542 E C -0.203 176.391 176.600 -0.009 0.000 1.046 542 E CA -0.473 55.922 56.400 -0.010 0.000 0.811 542 E CB 0.981 30.676 29.700 -0.009 0.000 1.296 542 E HN 0.650 nan 8.360 nan 0.000 0.421 543 E N 0.716 120.911 120.200 -0.008 0.000 2.152 543 E HA -0.042 4.308 4.350 0.000 0.000 0.192 543 E C 1.081 177.677 176.600 -0.007 0.000 0.983 543 E CA 0.669 57.064 56.400 -0.008 0.000 0.818 543 E CB 0.304 30.000 29.700 -0.007 0.000 0.758 543 E HN 0.416 nan 8.360 nan 0.000 0.467 544 G N 1.125 109.922 108.800 -0.006 0.000 4.291 544 G HA2 0.379 4.339 3.960 0.000 0.000 0.304 544 G HA3 0.379 4.339 3.960 0.000 0.000 0.304 544 G C 0.212 175.110 174.900 -0.005 0.000 1.264 544 G CA -0.342 44.755 45.100 -0.005 0.000 1.039 544 G HN -0.051 nan 8.290 nan 0.000 0.578 545 L N 0.156 121.376 121.223 -0.005 0.000 2.456 545 L HA 0.615 4.956 4.340 0.000 0.000 0.257 545 L C 1.361 178.228 176.870 -0.004 0.000 1.162 545 L CA -0.617 54.221 54.840 -0.005 0.000 0.808 545 L CB 1.053 43.109 42.059 -0.005 0.000 1.136 545 L HN 0.230 nan 8.230 nan 0.000 0.466 546 G N 0.055 108.853 108.800 -0.004 0.000 2.695 546 G HA2 0.161 4.122 3.960 0.000 0.000 0.213 546 G HA3 0.161 4.122 3.960 0.000 0.000 0.213 546 G C -0.205 174.692 174.900 -0.004 0.000 1.406 546 G CA -0.728 44.370 45.100 -0.003 0.000 1.049 546 G HN 0.588 nan 8.290 nan 0.000 0.573 547 N N 0.091 118.789 118.700 -0.004 0.000 2.458 547 N HA 0.137 4.877 4.740 0.000 0.000 0.258 547 N C -0.340 175.167 175.510 -0.005 0.000 1.219 547 N CA 0.466 53.513 53.050 -0.005 0.000 0.902 547 N CB 1.152 39.637 38.487 -0.004 0.000 1.076 547 N HN 0.208 nan 8.380 nan 0.000 0.455 548 I N 1.246 121.811 120.570 -0.008 0.000 2.562 548 I HA 0.395 4.565 4.170 0.000 0.000 0.301 548 I C 0.469 176.580 176.117 -0.010 0.000 1.003 548 I CA -0.756 60.539 61.300 -0.008 0.000 1.127 548 I CB 1.943 39.936 38.000 -0.012 0.000 1.304 548 I HN 0.231 nan 8.210 nan 0.000 0.446 549 R N 4.225 124.721 120.500 -0.007 0.000 2.532 549 R HA 0.735 5.075 4.340 0.000 0.000 0.297 549 R C -1.444 174.852 176.300 -0.008 0.000 0.984 549 R CA -0.565 55.528 56.100 -0.011 0.000 0.884 549 R CB 1.844 32.140 30.300 -0.006 0.000 1.182 549 R HN 0.753 nan 8.270 nan 0.000 0.442 550 A N 4.728 127.535 122.820 -0.022 0.000 2.252 550 A HA 0.372 4.692 4.320 0.000 0.000 0.309 550 A C -0.806 176.759 177.584 -0.032 0.000 1.285 550 A CA -0.752 51.273 52.037 -0.019 0.000 0.900 550 A CB 0.448 19.423 19.000 -0.040 0.000 1.157 550 A HN 0.800 nan 8.150 nan 0.000 0.536 551 N N 1.872 120.568 118.700 -0.005 0.000 2.437 551 N HA 0.236 4.976 4.740 0.000 0.000 0.259 551 N C -0.889 174.565 175.510 -0.094 0.000 0.983 551 N CA -0.000 53.004 53.050 -0.076 0.000 0.937 551 N CB 1.811 40.314 38.487 0.026 0.000 1.122 551 N HN 0.499 nan 8.380 nan 0.000 0.499 552 S N 2.660 118.223 115.700 -0.229 0.000 2.442 552 S HA 0.589 5.059 4.470 0.000 0.000 0.297 552 S C -0.996 173.395 174.600 -0.348 0.000 1.131 552 S CA -0.547 57.591 58.200 -0.103 0.000 1.092 552 S CB 0.081 63.288 63.200 0.012 0.000 0.998 552 S HN 0.302 nan 8.310 nan 0.000 0.478 553 F N 2.198 122.171 119.950 0.039 0.000 2.495 553 F HA 0.604 5.131 4.527 0.000 0.000 0.327 553 F C 1.380 177.036 175.800 -0.239 0.000 1.103 553 F CA -0.103 57.860 58.000 -0.061 0.000 0.949 553 F CB 1.898 40.860 39.000 -0.063 0.000 1.142 553 F HN 0.806 nan 8.300 nan 0.000 0.457 554 G N 1.185 109.949 108.800 -0.059 0.000 2.168 554 G HA2 -0.307 3.653 3.960 0.000 0.000 0.263 554 G HA3 -0.307 3.653 3.960 0.000 0.000 0.263 554 G C -0.665 174.018 174.900 -0.361 0.000 0.977 554 G CA 0.092 45.039 45.100 -0.255 0.000 0.659 554 G HN 0.520 nan 8.290 nan 0.000 0.533 555 Y N -0.866 119.459 120.300 0.041 0.000 2.570 555 Y HA 0.563 5.113 4.550 0.000 0.000 0.345 555 Y C 0.625 176.533 175.900 0.012 0.000 1.014 555 Y CA -1.492 56.626 58.100 0.031 0.000 1.063 555 Y CB 1.175 39.657 38.460 0.036 0.000 1.272 555 Y HN -0.063 nan 8.280 nan 0.000 0.477 556 D N 0.375 120.906 120.400 0.218 0.000 2.349 556 D HA 0.059 4.699 4.640 0.000 0.000 0.224 556 D C -0.216 176.145 176.300 0.101 0.000 1.029 556 D CA 0.565 54.639 54.000 0.124 0.000 0.879 556 D CB 0.198 41.064 40.800 0.111 0.000 0.906 556 D HN 0.436 nan 8.370 nan 0.000 0.528 557 S N -1.168 114.593 115.700 0.101 0.000 2.596 557 S HA 0.766 5.236 4.470 0.000 0.000 0.270 557 S C -0.950 173.640 174.600 -0.016 0.000 1.155 557 S CA -1.025 57.163 58.200 -0.018 0.000 0.827 557 S CB 2.541 65.708 63.200 -0.055 0.000 1.130 557 S HN -0.003 nan 8.310 nan 0.000 0.467 558 A N 0.397 123.162 122.820 -0.092 0.000 2.356 558 A HA 1.032 5.352 4.320 0.000 0.000 0.323 558 A C -0.220 177.297 177.584 -0.112 0.000 1.119 558 A CA -0.561 51.432 52.037 -0.074 0.000 0.790 558 A CB 1.295 20.240 19.000 -0.092 0.000 1.273 558 A HN 2.108 nan 8.150 nan 0.000 0.452 559 A N 0.797 123.535 122.820 -0.136 0.000 2.594 559 A HA 0.744 5.064 4.320 0.000 0.000 0.295 559 A C -1.346 176.092 177.584 -0.244 0.000 1.071 559 A CA -0.300 51.568 52.037 -0.283 0.000 0.685 559 A CB 0.973 19.739 19.000 -0.391 0.000 1.285 559 A HN 0.786 nan 8.150 nan 0.000 0.405 560 I N 1.917 122.304 120.570 -0.305 0.000 2.466 560 I HA 0.276 4.446 4.170 0.000 0.000 0.279 560 I C -0.316 175.652 176.117 -0.249 0.000 1.033 560 I CA -0.200 60.976 61.300 -0.207 0.000 1.123 560 I CB 1.755 39.665 38.000 -0.150 0.000 1.237 560 I HN 0.609 nan 8.210 nan 0.000 0.460 561 K N 5.950 126.229 120.400 -0.203 0.000 2.098 561 K HA 0.756 5.077 4.320 0.000 0.000 0.258 561 K C -1.182 175.357 176.600 -0.102 0.000 0.973 561 K CA -0.723 55.458 56.287 -0.177 0.000 0.898 561 K CB 1.876 34.285 32.500 -0.152 0.000 1.057 561 K HN 0.302 nan 8.250 nan 0.000 0.447 562 L N 1.682 122.855 121.223 -0.084 0.000 2.362 562 L HA 0.520 4.860 4.340 0.000 0.000 0.275 562 L C -0.509 176.337 176.870 -0.041 0.000 0.998 562 L CA -0.449 54.362 54.840 -0.048 0.000 0.820 562 L CB 1.803 43.836 42.059 -0.044 0.000 1.270 562 L HN 0.485 nan 8.230 nan 0.000 0.415 563 R N 3.455 123.945 120.500 -0.018 0.000 2.502 563 R HA 0.610 4.950 4.340 0.000 0.000 0.298 563 R C -1.481 174.818 176.300 -0.002 0.000 1.018 563 R CA -0.485 55.583 56.100 -0.053 0.000 0.899 563 R CB 1.165 31.403 30.300 -0.104 0.000 1.181 563 R HN 0.637 nan 8.270 nan 0.000 0.444 564 I N 5.028 125.580 120.570 -0.031 0.000 2.291 564 I HA 0.155 4.325 4.170 0.000 0.000 0.290 564 I C 0.600 176.714 176.117 -0.005 0.000 1.050 564 I CA -0.562 60.752 61.300 0.023 0.000 1.245 564 I CB 1.191 39.193 38.000 0.004 0.000 1.405 564 I HN 0.743 nan 8.210 nan 0.000 0.478 565 H N 3.860 122.924 119.070 -0.009 0.000 2.456 565 H HA -0.146 4.410 4.556 0.000 0.000 0.296 565 H C 2.082 177.408 175.328 -0.004 0.000 1.079 565 H CA 1.365 57.409 56.048 -0.006 0.000 1.322 565 H CB 0.067 29.826 29.762 -0.006 0.000 1.388 565 H HN 0.500 nan 8.280 nan 0.000 0.538 566 K N 0.216 120.671 120.400 0.092 0.000 2.148 566 K HA -0.121 4.199 4.320 0.000 0.000 0.204 566 K C 1.868 178.479 176.600 0.018 0.000 1.050 566 K CA 0.902 57.217 56.287 0.048 0.000 0.942 566 K CB -0.061 32.460 32.500 0.036 0.000 0.724 566 K HN 0.196 nan 8.250 nan 0.000 0.446 567 L N -0.379 120.844 121.223 0.000 0.000 2.049 567 L HA 0.088 4.428 4.340 0.000 0.000 0.203 567 L C 0.308 177.158 176.870 -0.033 0.000 1.074 567 L CA 1.269 56.099 54.840 -0.017 0.000 0.749 567 L CB 0.266 42.309 42.059 -0.026 0.000 0.907 567 L HN 0.104 nan 8.230 nan 0.000 0.439 568 S N -1.956 113.704 115.700 -0.066 0.000 2.548 568 S HA 0.313 4.783 4.470 0.000 0.000 0.278 568 S C 0.040 174.524 174.600 -0.192 0.000 1.150 568 S CA -0.738 57.408 58.200 -0.090 0.000 0.907 568 S CB 1.097 64.250 63.200 -0.079 0.000 1.108 568 S HN 0.243 nan 8.310 nan 0.000 0.459 569 K N 1.585 121.894 120.400 -0.152 0.000 2.400 569 K HA 0.066 4.386 4.320 0.000 0.000 0.194 569 K C 1.445 177.934 176.600 -0.185 0.000 1.033 569 K CA 1.132 57.282 56.287 -0.228 0.000 1.021 569 K CB 0.120 32.635 32.500 0.024 0.000 0.808 569 K HN 0.789 nan 8.250 nan 0.000 0.505 570 T N -1.942 112.542 114.554 -0.117 0.000 2.990 570 T HA 0.249 4.599 4.350 0.000 0.000 0.250 570 T C 0.594 175.250 174.700 -0.074 0.000 1.041 570 T CA -0.240 61.816 62.100 -0.073 0.000 1.010 570 T CB 0.136 68.982 68.868 -0.037 0.000 1.003 570 T HN -0.110 nan 8.240 nan 0.000 0.499 571 L N 2.124 123.292 121.223 -0.091 0.000 2.346 571 L HA 0.540 4.880 4.340 0.000 0.000 0.276 571 L C -0.818 176.001 176.870 -0.085 0.000 1.006 571 L CA -1.189 53.609 54.840 -0.069 0.000 0.817 571 L CB 1.792 43.821 42.059 -0.050 0.000 1.272 571 L HN 0.048 nan 8.230 nan 0.000 0.421 572 D N 0.778 121.141 120.400 -0.061 0.000 2.382 572 D HA 0.054 4.694 4.640 0.000 0.000 0.245 572 D C 0.884 177.157 176.300 -0.046 0.000 1.120 572 D CA 0.136 54.099 54.000 -0.060 0.000 0.890 572 D CB 1.804 42.576 40.800 -0.047 0.000 1.201 572 D HN 0.631 nan 8.370 nan 0.000 0.433 573 S N 0.819 116.490 115.700 -0.050 0.000 2.501 573 S HA 0.269 4.740 4.470 0.000 0.000 0.220 573 S C 0.874 175.457 174.600 -0.028 0.000 0.997 573 S CA 0.066 58.244 58.200 -0.038 0.000 0.919 573 S CB 0.599 63.776 63.200 -0.039 0.000 0.778 573 S HN 0.624 nan 8.310 nan 0.000 0.523 574 G N -0.512 108.268 108.800 -0.032 0.000 2.523 574 G HA2 0.679 4.639 3.960 0.000 0.000 0.291 574 G HA3 0.679 4.639 3.960 0.000 0.000 0.291 574 G C -1.688 173.173 174.900 -0.064 0.000 1.450 574 G CA -0.265 44.818 45.100 -0.028 0.000 0.790 574 G HN 0.889 nan 8.290 nan 0.000 0.496 575 A N -0.927 121.849 122.820 -0.073 0.000 2.608 575 A HA 0.788 5.108 4.320 0.000 0.000 0.292 575 A C -2.173 175.299 177.584 -0.186 0.000 1.066 575 A CA -0.578 51.328 52.037 -0.219 0.000 0.676 575 A CB 1.849 20.572 19.000 -0.461 0.000 1.277 575 A HN 2.037 nan 8.150 nan 0.000 0.413 576 L N 1.158 122.209 121.223 -0.287 0.000 2.343 576 L HA 0.800 5.140 4.340 0.000 0.000 0.278 576 L C -1.759 174.935 176.870 -0.294 0.000 0.996 576 L CA -0.363 54.375 54.840 -0.171 0.000 0.831 576 L CB 0.493 42.481 42.059 -0.119 0.000 1.232 576 L HN 0.626 nan 8.230 nan 0.000 0.413 577 Y N 2.077 122.292 120.300 -0.141 0.000 2.587 577 Y HA 0.728 5.279 4.550 0.000 0.000 0.337 577 Y C 0.228 175.899 175.900 -0.382 0.000 1.065 577 Y CA -0.554 57.356 58.100 -0.317 0.000 1.126 577 Y CB 2.345 40.510 38.460 -0.491 0.000 1.279 577 Y HN 0.569 nan 8.280 nan 0.000 0.489 578 S N 0.549 116.057 115.700 -0.320 0.000 2.647 578 S HA 0.555 5.025 4.470 0.000 0.000 0.300 578 S C -1.803 172.491 174.600 -0.509 0.000 1.129 578 S CA -0.533 57.481 58.200 -0.311 0.000 1.029 578 S CB 0.053 63.153 63.200 -0.166 0.000 1.007 578 S HN 0.707 nan 8.310 nan 0.000 0.484 579 H N 2.652 121.495 119.070 -0.378 0.000 2.572 579 H HA 0.499 5.056 4.556 0.000 0.000 0.359 579 H C -0.126 175.078 175.328 -0.208 0.000 1.134 579 H CA -0.756 55.063 56.048 -0.382 0.000 1.187 579 H CB 1.251 30.572 29.762 -0.735 0.000 1.597 579 H HN 0.525 nan 8.280 nan 0.000 0.524 580 I N 2.202 122.806 120.570 0.057 0.000 2.710 580 I HA -0.068 4.103 4.170 0.000 0.000 0.286 580 I C 0.024 176.220 176.117 0.131 0.000 1.181 580 I CA 0.678 62.020 61.300 0.070 0.000 1.430 580 I CB 0.197 38.229 38.000 0.054 0.000 1.367 580 I HN 0.610 nan 8.210 nan 0.000 0.577 581 N N 4.340 123.110 118.700 0.116 0.000 2.437 581 N HA 0.445 5.185 4.740 0.000 0.000 0.259 581 N C 0.562 176.095 175.510 0.037 0.000 0.983 581 N CA 0.422 53.528 53.050 0.094 0.000 0.937 581 N CB 1.559 40.087 38.487 0.069 0.000 1.122 581 N HN 0.922 nan 8.380 nan 0.000 0.499 582 G N 1.725 110.537 108.800 0.019 0.000 2.866 582 G HA2 -0.161 3.799 3.960 0.000 0.000 0.274 582 G HA3 -0.161 3.799 3.960 0.000 0.000 0.274 582 G C 0.150 175.061 174.900 0.018 0.000 1.413 582 G CA -0.190 44.915 45.100 0.008 0.000 0.997 582 G HN 0.901 nan 8.290 nan 0.000 0.559 583 G N -0.985 107.826 108.800 0.017 0.000 2.782 583 G HA2 0.799 4.759 3.960 0.000 0.000 0.304 583 G HA3 0.799 4.759 3.960 0.000 0.000 0.304 583 G C 0.025 174.934 174.900 0.016 0.000 1.315 583 G CA 0.836 45.947 45.100 0.018 0.000 0.791 583 G HN 2.093 nan 8.290 nan 0.000 0.519 584 A N -1.250 121.578 122.820 0.014 0.000 2.520 584 A HA 0.509 4.829 4.320 0.000 0.000 0.235 584 A C 1.661 179.249 177.584 0.007 0.000 1.065 584 A CA 1.586 53.628 52.037 0.009 0.000 0.764 584 A CB -0.462 18.543 19.000 0.009 0.000 1.002 584 A HN 2.731 nan 8.150 nan 0.000 0.502 585 G N 0.835 109.637 108.800 0.004 0.000 2.166 585 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 585 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 585 G C 1.088 175.991 174.900 0.005 0.000 0.986 585 G CA 1.428 46.530 45.100 0.003 0.000 0.683 585 G HN 2.103 nan 8.290 nan 0.000 0.527 586 S N -0.695 115.009 115.700 0.007 0.000 2.489 586 S HA 0.352 4.822 4.470 0.000 0.000 0.228 586 S C 2.329 176.934 174.600 0.008 0.000 0.995 586 S CA 1.313 59.517 58.200 0.007 0.000 0.934 586 S CB -0.079 63.127 63.200 0.011 0.000 0.771 586 S HN 2.314 nan 8.310 nan 0.000 0.522 587 G N 0.480 109.284 108.800 0.007 0.000 2.168 587 G HA2 -0.243 3.718 3.960 0.000 0.000 0.257 587 G HA3 -0.243 3.718 3.960 0.000 0.000 0.257 587 G C 0.005 174.912 174.900 0.013 0.000 0.997 587 G CA 0.499 45.603 45.100 0.007 0.000 0.708 587 G HN 1.185 nan 8.290 nan 0.000 0.520 588 S N -1.006 114.705 115.700 0.019 0.000 2.541 588 S HA 0.960 5.431 4.470 0.000 0.000 0.280 588 S C -0.215 174.416 174.600 0.051 0.000 1.112 588 S CA 0.743 58.963 58.200 0.033 0.000 0.925 588 S CB 1.840 65.057 63.200 0.029 0.000 1.067 588 S HN 1.990 nan 8.310 nan 0.000 0.479 589 A N 2.491 125.354 122.820 0.073 0.000 2.609 589 A HA 0.803 5.123 4.320 0.000 0.000 0.291 589 A C -1.866 175.823 177.584 0.175 0.000 1.096 589 A CA -0.757 51.337 52.037 0.095 0.000 0.684 589 A CB 1.016 20.026 19.000 0.018 0.000 1.282 589 A HN 1.507 nan 8.150 nan 0.000 0.412 590 Y N -0.909 119.442 120.300 0.085 0.000 2.446 590 Y HA 0.814 5.364 4.550 0.000 0.000 0.345 590 Y C -0.282 175.698 175.900 0.133 0.000 0.984 590 Y CA -0.827 57.338 58.100 0.108 0.000 1.058 590 Y CB 1.495 40.040 38.460 0.141 0.000 1.220 590 Y HN 0.447 nan 8.280 nan 0.000 0.455 591 T N 4.894 119.563 114.554 0.191 0.000 2.795 591 T HA 0.437 4.787 4.350 0.000 0.000 0.282 591 T C -0.889 173.930 174.700 0.198 0.000 0.980 591 T CA -0.755 61.402 62.100 0.094 0.000 1.012 591 T CB 0.933 69.841 68.868 0.067 0.000 0.936 591 T HN 0.781 nan 8.240 nan 0.000 0.457 592 Q N 2.081 121.990 119.800 0.181 0.000 2.347 592 Q HA 0.731 5.071 4.340 0.000 0.000 0.271 592 Q C -1.727 174.389 176.000 0.193 0.000 1.064 592 Q CA -1.154 54.791 55.803 0.236 0.000 0.800 592 Q CB 1.614 30.552 28.738 0.333 0.000 1.304 592 Q HN 0.400 nan 8.270 nan 0.000 0.438 593 L N 2.870 124.173 121.223 0.133 0.000 2.298 593 L HA 0.620 4.960 4.340 0.000 0.000 0.284 593 L C -0.686 176.235 176.870 0.084 0.000 1.013 593 L CA 0.257 55.146 54.840 0.083 0.000 0.824 593 L CB 1.857 43.942 42.059 0.043 0.000 1.221 593 L HN 0.982 nan 8.230 nan 0.000 0.418 594 T N 1.996 116.605 114.554 0.092 0.000 2.940 594 T HA 0.987 5.337 4.350 0.000 0.000 0.288 594 T C -0.552 174.166 174.700 0.031 0.000 1.045 594 T CA -0.377 61.770 62.100 0.078 0.000 1.018 594 T CB 1.929 70.889 68.868 0.153 0.000 1.151 594 T HN 0.875 nan 8.240 nan 0.000 0.529 595 A N 1.066 123.894 122.820 0.013 0.000 2.549 595 A HA 0.714 5.034 4.320 0.000 0.000 0.297 595 A C -0.832 176.744 177.584 -0.014 0.000 1.061 595 A CA -0.970 51.061 52.037 -0.009 0.000 0.690 595 A CB 1.199 20.183 19.000 -0.026 0.000 1.287 595 A HN 1.132 nan 8.150 nan 0.000 0.402 596 I N 1.236 121.795 120.570 -0.019 0.000 2.519 596 I HA 0.568 4.738 4.170 0.000 0.000 0.287 596 I C 0.096 176.192 176.117 -0.035 0.000 1.047 596 I CA 0.287 61.574 61.300 -0.023 0.000 1.381 596 I CB 1.200 39.186 38.000 -0.024 0.000 1.417 596 I HN 0.598 nan 8.210 nan 0.000 0.540 597 S N 4.165 119.843 115.700 -0.036 0.000 2.546 597 S HA 0.569 5.039 4.470 0.000 0.000 0.272 597 S C 0.052 174.631 174.600 -0.035 0.000 1.140 597 S CA 0.129 58.304 58.200 -0.043 0.000 0.920 597 S CB 1.347 64.514 63.200 -0.055 0.000 1.083 597 S HN 1.267 nan 8.310 nan 0.000 0.476 598 G N 2.566 111.347 108.800 -0.031 0.000 2.305 598 G HA2 -0.240 3.720 3.960 0.000 0.000 0.287 598 G HA3 -0.240 3.720 3.960 0.000 0.000 0.287 598 G C 0.512 175.399 174.900 -0.022 0.000 1.036 598 G CA 0.763 45.849 45.100 -0.024 0.000 0.887 598 G HN 1.771 nan 8.290 nan 0.000 0.505 599 S N -2.470 113.216 115.700 -0.023 0.000 3.445 599 S HA -0.224 4.246 4.470 0.000 0.000 0.319 599 S C 0.806 175.393 174.600 -0.021 0.000 1.209 599 S CA 1.563 59.750 58.200 -0.022 0.000 0.934 599 S CB -1.355 61.834 63.200 -0.019 0.000 0.999 599 S HN 1.531 nan 8.310 nan 0.000 0.582 600 T N 3.441 117.982 114.554 -0.022 0.000 2.821 600 T HA 0.416 4.766 4.350 0.000 0.000 0.307 600 T C -2.296 172.393 174.700 -0.017 0.000 1.034 600 T CA -1.235 60.852 62.100 -0.021 0.000 0.953 600 T CB 1.537 70.390 68.868 -0.025 0.000 0.968 600 T HN 0.033 nan 8.240 nan 0.000 0.462 601 P HA 0.095 nan 4.420 nan 0.000 0.266 601 P C -0.092 177.218 177.300 0.016 0.000 1.195 601 P CA 0.237 63.339 63.100 0.005 0.000 0.768 601 P CB 0.446 32.154 31.700 0.012 0.000 0.838 602 D N 0.328 120.749 120.400 0.035 0.000 3.012 602 D HA -0.221 4.419 4.640 0.000 0.000 0.222 602 D C 1.293 177.593 176.300 -0.001 0.000 1.167 602 D CA 1.406 55.435 54.000 0.048 0.000 0.854 602 D CB -1.727 39.118 40.800 0.076 0.000 1.107 602 D HN 0.521 nan 8.370 nan 0.000 0.421 603 A N -0.515 122.294 122.820 -0.018 0.000 1.940 603 A HA 0.056 4.376 4.320 0.000 0.000 0.219 603 A C 1.207 178.757 177.584 -0.056 0.000 1.176 603 A CA 1.390 53.402 52.037 -0.041 0.000 0.631 603 A CB 0.389 19.363 19.000 -0.043 0.000 0.814 603 A HN 0.228 nan 8.150 nan 0.000 0.446 604 V N 0.260 120.145 119.914 -0.047 0.000 2.540 604 V HA 0.618 4.738 4.120 0.000 0.000 0.302 604 V C -0.334 175.739 176.094 -0.035 0.000 1.035 604 V CA 0.027 62.290 62.300 -0.061 0.000 0.873 604 V CB 1.459 33.240 31.823 -0.069 0.000 0.992 604 V HN 0.594 nan 8.190 nan 0.000 0.428 605 S N 4.076 119.751 115.700 -0.042 0.000 2.547 605 S HA 0.767 5.237 4.470 0.000 0.000 0.270 605 S C -1.345 173.250 174.600 -0.009 0.000 1.150 605 S CA -0.768 57.429 58.200 -0.005 0.000 0.850 605 S CB 1.838 65.057 63.200 0.031 0.000 1.118 605 S HN 0.764 nan 8.310 nan 0.000 0.461 606 L N 1.319 122.556 121.223 0.023 0.000 2.307 606 L HA 0.794 5.134 4.340 0.000 0.000 0.284 606 L C -1.320 175.592 176.870 0.070 0.000 1.023 606 L CA -0.450 54.407 54.840 0.028 0.000 0.810 606 L CB 1.227 43.301 42.059 0.025 0.000 1.231 606 L HN 0.779 nan 8.230 nan 0.000 0.423 607 K N 3.550 123.992 120.400 0.069 0.000 2.259 607 K HA 0.705 5.026 4.320 0.000 0.000 0.249 607 K C -1.434 175.244 176.600 0.130 0.000 0.942 607 K CA -0.537 55.835 56.287 0.142 0.000 0.816 607 K CB 2.419 34.979 32.500 0.101 0.000 1.155 607 K HN 0.287 nan 8.250 nan 0.000 0.428 608 V N 2.859 122.885 119.914 0.187 0.000 2.443 608 V HA 0.381 4.501 4.120 0.000 0.000 0.293 608 V C 0.292 176.499 176.094 0.187 0.000 1.021 608 V CA -0.814 61.573 62.300 0.144 0.000 0.848 608 V CB 0.972 32.862 31.823 0.111 0.000 0.998 608 V HN 0.963 nan 8.190 nan 0.000 0.424 609 N N 2.693 121.475 118.700 0.136 0.000 2.869 609 N HA -0.193 4.547 4.740 0.000 0.000 0.249 609 N C 0.347 175.924 175.510 0.112 0.000 1.104 609 N CA 0.219 53.341 53.050 0.120 0.000 0.760 609 N CB -0.586 37.975 38.487 0.124 0.000 1.108 609 N HN 0.980 nan 8.380 nan 0.000 0.555 610 H N 1.956 120.978 119.070 -0.081 0.000 3.034 610 H HA -0.014 4.543 4.556 0.000 0.000 0.324 610 H C 0.561 175.766 175.328 -0.206 0.000 1.015 610 H CA 1.530 57.338 56.048 -0.400 0.000 1.429 610 H CB 0.495 29.916 29.762 -0.568 0.000 1.429 610 H HN 0.208 nan 8.280 nan 0.000 0.585 611 K N 3.313 123.287 120.400 -0.711 0.000 3.088 611 K HA -0.273 4.047 4.320 0.000 0.000 0.273 611 K C 0.126 176.623 176.600 -0.171 0.000 1.111 611 K CA 1.123 57.150 56.287 -0.434 0.000 0.803 611 K CB -0.927 31.289 32.500 -0.472 0.000 1.226 611 K HN 0.926 nan 8.250 nan 0.000 0.485 612 D N -1.314 119.033 120.400 -0.088 0.000 2.911 612 D HA -0.227 4.413 4.640 0.000 0.000 0.227 612 D C 1.047 177.336 176.300 -0.018 0.000 1.164 612 D CA 1.339 55.326 54.000 -0.023 0.000 0.782 612 D CB -1.307 39.482 40.800 -0.017 0.000 1.094 612 D HN 0.585 nan 8.370 nan 0.000 0.425 613 C N -1.002 118.285 119.300 -0.023 0.000 2.472 613 C HA 0.221 4.681 4.460 0.000 0.000 0.278 613 C C 1.622 176.621 174.990 0.015 0.000 1.447 613 C CA 0.594 59.610 59.018 -0.004 0.000 1.773 613 C CB -0.759 26.983 27.740 0.003 0.000 1.793 613 C HN 0.536 nan 8.230 nan 0.000 0.544 614 R N 0.120 120.635 120.500 0.025 0.000 3.770 614 R HA -0.126 4.214 4.340 0.000 0.000 0.305 614 R C 0.488 176.810 176.300 0.037 0.000 1.184 614 R CA 0.622 56.742 56.100 0.033 0.000 0.823 614 R CB -2.313 28.002 30.300 0.025 0.000 1.285 614 R HN 0.836 nan 8.270 nan 0.000 0.499 615 G N -0.857 107.968 108.800 0.042 0.000 2.658 615 G HA2 0.786 4.746 3.960 0.000 0.000 0.292 615 G HA3 0.786 4.746 3.960 0.000 0.000 0.292 615 G C -1.228 173.704 174.900 0.053 0.000 1.320 615 G CA -0.104 45.023 45.100 0.044 0.000 0.933 615 G HN 0.259 nan 8.290 nan 0.000 0.476 616 A N -0.011 122.841 122.820 0.053 0.000 2.292 616 A HA 0.690 5.010 4.320 0.000 0.000 0.319 616 A C -0.083 177.529 177.584 0.048 0.000 1.206 616 A CA -0.515 51.555 52.037 0.056 0.000 0.835 616 A CB 0.983 20.017 19.000 0.056 0.000 1.164 616 A HN 0.641 nan 8.150 nan 0.000 0.505 617 E N 2.798 123.018 120.200 0.034 0.000 2.146 617 E HA 0.513 4.863 4.350 0.000 0.000 0.282 617 E C -1.222 175.388 176.600 0.017 0.000 0.989 617 E CA -0.294 56.112 56.400 0.011 0.000 0.799 617 E CB 0.529 30.202 29.700 -0.046 0.000 1.088 617 E HN 0.590 nan 8.360 nan 0.000 0.397 618 I N 6.865 127.461 120.570 0.043 0.000 2.378 618 I HA 0.340 4.510 4.170 0.000 0.000 0.291 618 I C -1.938 174.211 176.117 0.053 0.000 0.992 618 I CA -2.226 59.106 61.300 0.054 0.000 1.154 618 I CB 1.623 39.679 38.000 0.094 0.000 1.315 618 I HN 0.475 nan 8.210 nan 0.000 0.448 619 P HA 0.309 nan 4.420 nan 0.000 0.280 619 P C -1.174 176.123 177.300 -0.004 0.000 1.244 619 P CA -0.129 62.903 63.100 -0.113 0.000 0.784 619 P CB 0.722 32.347 31.700 -0.126 0.000 0.913 620 F N 0.363 120.328 119.950 0.025 0.000 2.579 620 F HA 0.562 5.089 4.527 0.000 0.000 0.324 620 F C -0.409 175.454 175.800 0.105 0.000 1.058 620 F CA -1.845 56.208 58.000 0.088 0.000 0.944 620 F CB 0.313 39.393 39.000 0.134 0.000 1.245 620 F HN -0.016 nan 8.300 nan 0.000 0.477 621 V N 2.550 122.726 119.914 0.437 0.000 2.540 621 V HA 0.070 4.190 4.120 0.000 0.000 0.297 621 V C -1.571 174.822 176.094 0.499 0.000 1.024 621 V CA -0.759 61.751 62.300 0.350 0.000 1.105 621 V CB 0.634 32.698 31.823 0.402 0.000 0.938 621 V HN 0.705 nan 8.190 nan 0.000 0.482 622 P HA 0.018 nan 4.420 nan 0.000 0.234 622 P C 0.016 177.578 177.300 0.437 0.000 1.167 622 P CA 0.993 64.275 63.100 0.304 0.000 0.763 622 P CB 0.291 32.052 31.700 0.102 0.000 0.835 623 D N -2.265 118.386 120.400 0.419 0.000 2.825 623 D HA 0.189 4.829 4.640 0.000 0.000 0.327 623 D C -0.696 175.802 176.300 0.329 0.000 1.277 623 D CA -0.787 53.428 54.000 0.359 0.000 0.950 623 D CB 0.883 41.825 40.800 0.236 0.000 1.438 623 D HN -0.392 nan 8.370 nan 0.000 0.526 624 I N 1.552 122.233 120.570 0.185 0.000 2.742 624 I HA 0.214 4.384 4.170 0.000 0.000 0.287 624 I C 0.768 176.743 176.117 -0.236 0.000 1.186 624 I CA -0.100 61.178 61.300 -0.037 0.000 1.417 624 I CB -0.851 37.120 38.000 -0.049 0.000 1.377 624 I HN 0.362 nan 8.210 nan 0.000 0.556 625 A N 5.725 128.154 122.820 -0.651 0.000 2.401 625 A HA 0.338 4.658 4.320 0.000 0.000 0.259 625 A C 0.586 177.797 177.584 -0.620 0.000 1.103 625 A CA -0.228 51.564 52.037 -0.409 0.000 0.789 625 A CB 0.430 19.280 19.000 -0.250 0.000 1.035 625 A HN 0.752 nan 8.150 nan 0.000 0.491 626 S N 0.743 115.842 115.700 -1.001 0.000 2.601 626 S HA 0.184 4.654 4.470 0.000 0.000 0.271 626 S C 0.718 175.000 174.600 -0.530 0.000 1.305 626 S CA -0.504 57.220 58.200 -0.794 0.000 1.022 626 S CB 0.434 63.047 63.200 -0.979 0.000 0.940 626 S HN 0.641 nan 8.310 nan 0.000 0.525 627 D N 1.749 121.972 120.400 -0.295 0.000 2.190 627 D HA -0.141 4.499 4.640 0.000 0.000 0.200 627 D C 1.383 177.633 176.300 -0.083 0.000 0.992 627 D CA 1.497 55.410 54.000 -0.144 0.000 0.854 627 D CB -0.252 40.491 40.800 -0.095 0.000 0.936 627 D HN 0.829 nan 8.370 nan 0.000 0.462 628 D N -0.390 119.944 120.400 -0.110 0.000 2.363 628 D HA -0.130 4.510 4.640 0.000 0.000 0.220 628 D C 1.886 178.300 176.300 0.189 0.000 0.994 628 D CA 0.081 54.092 54.000 0.019 0.000 0.890 628 D CB -0.979 39.833 40.800 0.020 0.000 0.906 628 D HN 0.333 nan 8.370 nan 0.000 0.530 629 F N 0.449 120.392 119.950 -0.011 0.000 2.259 629 F HA 0.090 4.617 4.527 0.000 0.000 0.298 629 F C 1.578 177.383 175.800 0.007 0.000 1.088 629 F CA -0.258 57.740 58.000 -0.003 0.000 1.358 629 F CB 0.285 39.281 39.000 -0.007 0.000 1.040 629 F HN -0.063 nan 8.300 nan 0.000 0.505 630 I N 0.907 121.600 120.570 0.205 0.000 2.428 630 I HA -0.013 4.157 4.170 0.000 0.000 0.289 630 I C 0.907 177.076 176.117 0.087 0.000 1.019 630 I CA 0.137 61.513 61.300 0.126 0.000 1.351 630 I CB 1.312 39.380 38.000 0.114 0.000 1.412 630 I HN -0.030 nan 8.210 nan 0.000 0.513 631 K N 4.503 124.940 120.400 0.062 0.000 2.161 631 K HA 0.124 4.444 4.320 0.000 0.000 0.205 631 K C -0.132 176.490 176.600 0.037 0.000 1.035 631 K CA 0.200 56.513 56.287 0.044 0.000 0.970 631 K CB 0.280 32.797 32.500 0.029 0.000 0.866 631 K HN 0.613 nan 8.250 nan 0.000 0.461 632 D N 0.745 121.165 120.400 0.033 0.000 2.217 632 D HA 0.176 4.816 4.640 0.000 0.000 0.248 632 D C -0.643 175.681 176.300 0.040 0.000 1.008 632 D CA -0.239 53.780 54.000 0.031 0.000 0.914 632 D CB 2.013 42.826 40.800 0.022 0.000 1.182 632 D HN 0.038 nan 8.370 nan 0.000 0.451 633 S N -0.102 115.621 115.700 0.038 0.000 2.584 633 S HA 0.079 4.549 4.470 0.000 0.000 0.270 633 S C 0.773 175.404 174.600 0.052 0.000 1.346 633 S CA -0.187 58.039 58.200 0.044 0.000 1.018 633 S CB 0.874 64.096 63.200 0.036 0.000 0.899 633 S HN 0.540 nan 8.310 nan 0.000 0.542 634 S N -0.220 115.519 115.700 0.064 0.000 3.698 634 S HA -0.169 4.301 4.470 0.000 0.000 0.338 634 S C -0.230 174.430 174.600 0.099 0.000 1.089 634 S CA 0.411 58.657 58.200 0.078 0.000 0.991 634 S CB -1.611 61.625 63.200 0.059 0.000 0.909 634 S HN 0.763 nan 8.310 nan 0.000 0.485 635 C N 1.058 120.426 119.300 0.113 0.000 2.994 635 C HA 0.925 5.385 4.460 0.000 0.000 0.304 635 C C -0.417 174.692 174.990 0.199 0.000 1.273 635 C CA -0.849 58.231 59.018 0.104 0.000 1.537 635 C CB 1.498 29.256 27.740 0.032 0.000 2.001 635 C HN 0.694 nan 8.230 nan 0.000 0.471 636 F N 1.108 121.098 119.950 0.065 0.000 2.576 636 F HA 0.868 5.395 4.527 0.000 0.000 0.313 636 F C -1.361 174.502 175.800 0.105 0.000 1.078 636 F CA -1.271 56.779 58.000 0.083 0.000 0.921 636 F CB 1.106 40.147 39.000 0.068 0.000 1.232 636 F HN 0.391 nan 8.300 nan 0.000 0.459 637 L N 5.589 126.969 121.223 0.261 0.000 2.372 637 L HA 0.655 4.995 4.340 0.000 0.000 0.273 637 L C -2.716 174.384 176.870 0.383 0.000 0.989 637 L CA -2.366 52.595 54.840 0.202 0.000 0.841 637 L CB 1.664 43.846 42.059 0.205 0.000 1.225 637 L HN 0.451 nan 8.230 nan 0.000 0.414 638 P HA 0.218 nan 4.420 nan 0.000 0.271 638 P C -1.782 175.780 177.300 0.437 0.000 1.216 638 P CA 0.207 63.516 63.100 0.349 0.000 0.776 638 P CB 0.544 32.436 31.700 0.319 0.000 0.881 639 Y N -0.271 120.167 120.300 0.229 0.000 2.562 639 Y HA 0.536 5.087 4.550 0.000 0.000 0.345 639 Y C -1.280 174.759 175.900 0.230 0.000 1.045 639 Y CA -1.599 56.675 58.100 0.290 0.000 1.028 639 Y CB 1.092 39.705 38.460 0.254 0.000 1.297 639 Y HN 0.428 nan 8.280 nan 0.000 0.463 640 W N 3.958 125.410 121.300 0.253 0.000 2.315 640 W HA 0.413 5.073 4.660 0.000 0.000 0.316 640 W C -1.048 175.552 176.519 0.135 0.000 1.211 640 W CA -0.375 57.005 57.345 0.059 0.000 1.201 640 W CB 1.622 31.229 29.460 0.245 0.000 1.184 640 W HN 0.892 nan 8.180 nan 0.000 0.544 641 E N 4.474 124.271 120.200 -0.672 0.000 2.346 641 E HA 0.015 4.366 4.350 0.000 0.000 0.239 641 E C 0.487 176.510 176.600 -0.961 0.000 0.943 641 E CA -0.187 55.894 56.400 -0.532 0.000 0.751 641 E CB 0.509 29.980 29.700 -0.383 0.000 1.241 641 E HN 0.593 nan 8.360 nan 0.000 0.423 642 N N 3.128 121.398 118.700 -0.716 0.000 2.223 642 N HA -0.210 4.530 4.740 0.000 0.000 0.185 642 N C 1.536 176.905 175.510 -0.235 0.000 1.016 642 N CA 1.775 54.567 53.050 -0.430 0.000 0.863 642 N CB 0.087 38.624 38.487 0.082 0.000 0.983 642 N HN 0.539 nan 8.380 nan 0.000 0.429 643 N N -0.547 118.040 118.700 -0.189 0.000 2.520 643 N HA -0.086 4.655 4.740 0.000 0.000 0.185 643 N C 0.595 176.022 175.510 -0.138 0.000 1.068 643 N CA 1.459 54.440 53.050 -0.115 0.000 0.911 643 N CB -0.379 38.061 38.487 -0.078 0.000 0.961 643 N HN 0.279 nan 8.380 nan 0.000 0.446 644 S N -3.303 112.260 115.700 -0.229 0.000 2.847 644 S HA 0.153 4.623 4.470 0.000 0.000 0.254 644 S C -0.023 174.430 174.600 -0.245 0.000 1.039 644 S CA -0.045 58.036 58.200 -0.198 0.000 1.113 644 S CB -0.551 62.537 63.200 -0.187 0.000 1.092 644 S HN 0.118 nan 8.310 nan 0.000 0.620 645 T N 1.390 115.726 114.554 -0.364 0.000 3.882 645 T HA -0.141 4.209 4.350 0.000 0.000 0.366 645 T C -0.091 174.357 174.700 -0.419 0.000 0.760 645 T CA 1.039 62.934 62.100 -0.342 0.000 1.931 645 T CB -2.306 66.556 68.868 -0.009 0.000 1.807 645 T HN 0.606 nan 8.240 nan 0.000 0.790 646 S N 0.156 115.417 115.700 -0.732 0.000 2.568 646 S HA 0.757 5.227 4.470 0.000 0.000 0.293 646 S C -0.131 174.147 174.600 -0.537 0.000 1.089 646 S CA -1.003 56.917 58.200 -0.466 0.000 0.945 646 S CB 1.889 64.889 63.200 -0.333 0.000 1.077 646 S HN 0.409 nan 8.310 nan 0.000 0.485 647 L N 2.712 123.775 121.223 -0.265 0.000 2.295 647 L HA 0.533 4.873 4.340 0.000 0.000 0.285 647 L C -0.197 176.476 176.870 -0.328 0.000 1.035 647 L CA -0.631 54.063 54.840 -0.244 0.000 0.806 647 L CB 0.960 42.923 42.059 -0.161 0.000 1.214 647 L HN 0.445 nan 8.230 nan 0.000 0.426 648 K N 2.559 122.640 120.400 -0.532 0.000 2.280 648 K HA 0.853 5.173 4.320 0.000 0.000 0.234 648 K C -0.936 175.359 176.600 -0.508 0.000 1.028 648 K CA -0.824 55.078 56.287 -0.642 0.000 0.882 648 K CB 2.066 33.884 32.500 -1.138 0.000 1.194 648 K HN 0.533 nan 8.250 nan 0.000 0.458 649 A N 1.262 123.932 122.820 -0.249 0.000 2.414 649 A HA 0.405 4.726 4.320 0.000 0.000 0.286 649 A C -1.407 176.338 177.584 0.269 0.000 1.073 649 A CA -0.676 51.417 52.037 0.094 0.000 0.727 649 A CB 0.747 19.782 19.000 0.058 0.000 1.215 649 A HN 0.475 nan 8.150 nan 0.000 0.430 650 L N 3.801 125.306 121.223 0.471 0.000 2.313 650 L HA 0.606 4.946 4.340 0.000 0.000 0.282 650 L C -0.746 176.285 176.870 0.270 0.000 1.092 650 L CA 0.229 55.282 54.840 0.355 0.000 0.831 650 L CB 0.922 43.146 42.059 0.275 0.000 1.159 650 L HN 0.407 nan 8.230 nan 0.000 0.442 651 V N 5.680 125.710 119.914 0.194 0.000 2.495 651 V HA 0.418 4.538 4.120 0.000 0.000 0.298 651 V C -0.122 176.046 176.094 0.124 0.000 1.031 651 V CA -0.852 61.554 62.300 0.177 0.000 0.871 651 V CB 1.655 33.552 31.823 0.125 0.000 0.988 651 V HN 0.728 nan 8.190 nan 0.000 0.432 652 K N 4.794 125.267 120.400 0.121 0.000 2.334 652 K HA 0.422 4.742 4.320 0.000 0.000 0.265 652 K C 0.035 176.682 176.600 0.077 0.000 1.039 652 K CA -0.561 55.777 56.287 0.084 0.000 0.920 652 K CB 0.602 33.147 32.500 0.075 0.000 1.160 652 K HN 0.598 nan 8.250 nan 0.000 0.451 653 K N 3.445 123.881 120.400 0.061 0.000 2.234 653 K HA 0.006 4.326 4.320 0.000 0.000 0.251 653 K C -1.853 174.774 176.600 0.045 0.000 1.011 653 K CA -1.445 54.873 56.287 0.051 0.000 0.889 653 K CB 0.241 32.763 32.500 0.037 0.000 1.011 653 K HN 0.319 nan 8.250 nan 0.000 0.505 654 P HA -0.199 nan 4.420 nan 0.000 0.219 654 P C 0.359 177.676 177.300 0.028 0.000 1.146 654 P CA 1.476 64.597 63.100 0.035 0.000 0.808 654 P CB -0.096 31.622 31.700 0.030 0.000 0.779 655 N N -2.115 116.600 118.700 0.025 0.000 2.398 655 N HA 0.067 4.807 4.740 0.000 0.000 0.188 655 N C 1.209 176.731 175.510 0.022 0.000 1.122 655 N CA 0.583 53.646 53.050 0.021 0.000 0.866 655 N CB -0.347 38.150 38.487 0.017 0.000 0.970 655 N HN 0.057 nan 8.380 nan 0.000 0.462 656 G N 0.180 108.996 108.800 0.027 0.000 2.195 656 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 656 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 656 G C -0.309 174.607 174.900 0.026 0.000 0.984 656 G CA -0.029 45.087 45.100 0.027 0.000 0.633 656 G HN 0.513 nan 8.290 nan 0.000 0.525 657 E N 0.233 120.448 120.200 0.025 0.000 2.343 657 E HA 0.561 4.911 4.350 0.000 0.000 0.269 657 E C 0.426 177.045 176.600 0.031 0.000 1.047 657 E CA -0.422 55.992 56.400 0.023 0.000 0.874 657 E CB 1.107 30.818 29.700 0.019 0.000 1.033 657 E HN 0.344 nan 8.360 nan 0.000 0.409 658 L N 2.255 123.495 121.223 0.028 0.000 2.325 658 L HA 0.582 4.922 4.340 0.000 0.000 0.279 658 L C -0.272 176.620 176.870 0.036 0.000 1.054 658 L CA -0.754 54.108 54.840 0.037 0.000 0.804 658 L CB 1.350 43.425 42.059 0.028 0.000 1.200 658 L HN 0.257 nan 8.230 nan 0.000 0.436 659 V N 3.293 123.238 119.914 0.051 0.000 3.012 659 V HA 0.498 4.619 4.120 0.000 0.000 0.307 659 V C -1.140 174.998 176.094 0.073 0.000 1.166 659 V CA -0.590 61.737 62.300 0.046 0.000 0.974 659 V CB 2.805 34.648 31.823 0.032 0.000 1.040 659 V HN 0.761 nan 8.190 nan 0.000 0.428 660 R N 5.507 126.051 120.500 0.073 0.000 2.343 660 R HA 0.747 5.087 4.340 0.000 0.000 0.320 660 R C -1.136 175.192 176.300 0.048 0.000 0.956 660 R CA -0.451 55.718 56.100 0.115 0.000 0.836 660 R CB 1.600 31.999 30.300 0.165 0.000 1.151 660 R HN 0.597 nan 8.270 nan 0.000 0.450 661 L N 0.953 122.186 121.223 0.017 0.000 2.303 661 L HA 0.554 4.894 4.340 0.000 0.000 0.266 661 L C 0.095 176.906 176.870 -0.100 0.000 1.011 661 L CA -1.072 53.742 54.840 -0.044 0.000 0.818 661 L CB 2.231 44.254 42.059 -0.061 0.000 1.326 661 L HN 0.476 nan 8.230 nan 0.000 0.435 662 T N 1.553 116.041 114.554 -0.109 0.000 2.771 662 T HA 0.237 4.587 4.350 0.000 0.000 0.291 662 T C 0.505 175.121 174.700 -0.141 0.000 0.954 662 T CA -0.235 61.781 62.100 -0.141 0.000 1.045 662 T CB 1.596 70.395 68.868 -0.115 0.000 0.917 662 T HN 0.362 nan 8.240 nan 0.000 0.484 663 L N 3.544 124.670 121.223 -0.162 0.000 2.269 663 L HA 0.660 5.000 4.340 0.000 0.000 0.200 663 L C 0.627 177.432 176.870 -0.108 0.000 1.069 663 L CA 0.928 55.681 54.840 -0.144 0.000 0.804 663 L CB -0.114 41.865 42.059 -0.134 0.000 0.987 663 L HN 0.710 nan 8.230 nan 0.000 0.468 664 A N -1.433 121.323 122.820 -0.106 0.000 2.488 664 A HA 0.709 5.029 4.320 0.000 0.000 0.298 664 A C -0.628 176.910 177.584 -0.076 0.000 1.044 664 A CA 0.160 52.155 52.037 -0.070 0.000 0.693 664 A CB 0.938 19.914 19.000 -0.040 0.000 1.272 664 A HN 0.240 nan 8.150 nan 0.000 0.402 665 T N -0.436 114.085 114.554 -0.055 0.000 2.838 665 T HA 0.734 5.084 4.350 0.000 0.000 0.292 665 T C 0.038 174.723 174.700 -0.026 0.000 1.113 665 T CA -0.771 61.295 62.100 -0.056 0.000 1.008 665 T CB 0.607 69.434 68.868 -0.068 0.000 1.259 665 T HN 0.547 nan 8.240 nan 0.000 0.520 666 L N 0.000 121.209 121.223 -0.023 0.000 2.949 666 L HA 0.000 4.340 4.340 0.000 0.000 0.249 666 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 666 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 666 L HN 0.000 nan 8.230 nan 0.000 0.502