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 1qq1_1_A DATA FIRST_RESID 113 DATA SEQUENCE YSIEADKKFK YSVKLSDYPT LQDAASAAVD GLLIDRDYNF YGGETVDFGG DATA SEQUENCE KVLTIECKAK FIGDGNLIFT KLGKGSRIAG VFMESTTTPW VIKPWTDDNQ DATA SEQUENCE WLTDAAAVVA TLKQSKTDGY QPTVSDYVKF PGIETLLPPN AKGQNITSTL DATA SEQUENCE EIRECIGVEV HRASGLMAGF LFRGCHFCKM VDANNPSGGK DGIITFENLS DATA SEQUENCE GDWGKGNYVI GGRTSYGSVS SAQFLRNNGG FERDGGVIGF TSYRAGGSGV DATA SEQUENCE KTWQGTVGST TSRNYNLQFR DSVVIYPVWD GFDLGADTXX XXXXDRPGDY DATA SEQUENCE PITQYPLHQL PLNHLIDNLL VRGALGVGFG MDGKGMYVSN ITVEDCAGSG DATA SEQUENCE AYLLTHESVF TNIAIIDTNT KDFQANQIYI SGACRVNGLR LIGIRXXXXX DATA SEQUENCE SLTIDAPNST VSGITGMVDP SRINVANLAE EGLGNIRANS FGYDSAAIKL DATA SEQUENCE RIHKLSKTLD SGALYSHING GAGSGSAYTQ LTAISGSTPD AVSLKVNHKD DATA SEQUENCE CRGAEIPFVP DIASDDFIKD SSCFLPYWEN NSTSLKALVK KPNGELVRLT DATA SEQUENCE LATL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 113 Y HA 0.000 nan 4.550 nan 0.000 0.201 113 Y C 0.000 175.917 175.900 0.028 0.000 1.272 113 Y CA 0.000 58.113 58.100 0.021 0.000 1.940 113 Y CB 0.000 38.480 38.460 0.033 0.000 1.050 114 S N 1.641 117.351 115.700 0.016 0.000 2.374 114 S HA -0.212 4.258 4.470 0.000 0.000 0.227 114 S C 1.658 176.192 174.600 -0.110 0.000 1.037 114 S CA 1.715 59.886 58.200 -0.049 0.000 1.024 114 S CB -0.666 62.559 63.200 0.040 0.000 0.861 114 S HN 0.445 nan 8.310 nan 0.000 0.456 115 I N 2.586 123.111 120.570 -0.075 0.000 2.208 115 I HA -0.146 4.025 4.170 0.000 0.000 0.245 115 I C 2.853 178.893 176.117 -0.128 0.000 1.097 115 I CA 1.852 63.112 61.300 -0.067 0.000 1.363 115 I CB -1.525 36.452 38.000 -0.037 0.000 1.051 115 I HN 0.585 nan 8.210 nan 0.000 0.413 116 E N 1.180 121.256 120.200 -0.207 0.000 2.047 116 E HA -0.167 4.183 4.350 0.000 0.000 0.191 116 E C 2.318 178.655 176.600 -0.439 0.000 0.987 116 E CA 1.279 57.510 56.400 -0.283 0.000 0.799 116 E CB 0.084 29.622 29.700 -0.269 0.000 0.752 116 E HN 0.385 nan 8.360 nan 0.000 0.449 117 A N 1.442 123.893 122.820 -0.615 0.000 1.902 117 A HA -0.207 4.114 4.320 0.000 0.000 0.217 117 A C 1.825 179.268 177.584 -0.236 0.000 1.181 117 A CA 1.846 53.560 52.037 -0.538 0.000 0.623 117 A CB -0.572 18.194 19.000 -0.390 0.000 0.818 117 A HN 0.285 nan 8.150 nan 0.000 0.443 118 D N -0.360 119.967 120.400 -0.121 0.000 2.218 118 D HA -0.097 4.543 4.640 0.000 0.000 0.204 118 D C 1.750 178.108 176.300 0.098 0.000 0.976 118 D CA 1.220 55.249 54.000 0.048 0.000 0.853 118 D CB -0.106 40.742 40.800 0.079 0.000 0.939 118 D HN 0.552 nan 8.370 nan 0.000 0.481 119 K N -0.064 120.305 120.400 -0.052 0.000 2.352 119 K HA 0.048 4.368 4.320 0.000 0.000 0.194 119 K C 1.735 178.270 176.600 -0.108 0.000 1.038 119 K CA 0.252 56.512 56.287 -0.045 0.000 1.023 119 K CB 0.483 32.940 32.500 -0.072 0.000 0.840 119 K HN 0.136 nan 8.250 nan 0.000 0.519 120 K N -0.343 119.880 120.400 -0.295 0.000 2.355 120 K HA 0.154 4.475 4.320 0.000 0.000 0.198 120 K C -0.247 176.122 176.600 -0.385 0.000 1.039 120 K CA -0.106 55.941 56.287 -0.401 0.000 1.075 120 K CB 0.370 32.517 32.500 -0.589 0.000 0.870 120 K HN -0.196 nan 8.250 nan 0.000 0.540 121 F N 2.083 122.023 119.950 -0.016 0.000 2.507 121 F HA 0.395 4.922 4.527 0.000 0.000 0.327 121 F C 0.179 175.981 175.800 0.002 0.000 1.068 121 F CA -1.744 56.232 58.000 -0.040 0.000 0.965 121 F CB 1.511 40.441 39.000 -0.117 0.000 1.192 121 F HN -0.235 nan 8.300 nan 0.000 0.476 122 K N 1.670 122.217 120.400 0.245 0.000 2.368 122 K HA 0.177 4.498 4.320 0.000 0.000 0.282 122 K C -1.548 175.136 176.600 0.141 0.000 1.035 122 K CA 0.184 56.590 56.287 0.199 0.000 0.973 122 K CB -0.116 32.464 32.500 0.133 0.000 0.957 122 K HN 0.485 nan 8.250 nan 0.000 0.474 123 Y N 2.470 122.811 120.300 0.069 0.000 2.359 123 Y HA 0.299 4.850 4.550 0.000 0.000 0.334 123 Y C 0.475 176.401 175.900 0.044 0.000 1.058 123 Y CA 0.210 58.344 58.100 0.058 0.000 1.244 123 Y CB 1.465 39.953 38.460 0.047 0.000 1.187 123 Y HN 0.584 nan 8.280 nan 0.000 0.510 124 S N 3.016 118.794 115.700 0.129 0.000 2.563 124 S HA 0.564 5.034 4.470 0.000 0.000 0.279 124 S C -1.347 173.308 174.600 0.092 0.000 1.155 124 S CA -0.864 57.396 58.200 0.100 0.000 0.928 124 S CB 0.393 63.633 63.200 0.066 0.000 1.107 124 S HN 0.591 nan 8.310 nan 0.000 0.462 125 V N 2.408 122.386 119.914 0.107 0.000 2.732 125 V HA 0.859 4.979 4.120 0.000 0.000 0.310 125 V C -0.712 175.477 176.094 0.158 0.000 1.053 125 V CA -0.869 61.524 62.300 0.156 0.000 0.957 125 V CB 1.475 33.383 31.823 0.142 0.000 1.018 125 V HN 0.960 nan 8.190 nan 0.000 0.452 126 K N 2.777 123.317 120.400 0.233 0.000 2.324 126 K HA 0.562 4.882 4.320 0.000 0.000 0.253 126 K C 0.155 176.930 176.600 0.291 0.000 0.932 126 K CA -0.864 55.537 56.287 0.189 0.000 0.799 126 K CB 2.369 34.937 32.500 0.113 0.000 1.154 126 K HN 0.482 nan 8.250 nan 0.000 0.425 127 L N 2.647 124.008 121.223 0.230 0.000 2.129 127 L HA -0.232 4.109 4.340 0.000 0.000 0.212 127 L C 2.111 179.131 176.870 0.251 0.000 1.087 127 L CA 2.421 57.422 54.840 0.269 0.000 0.757 127 L CB -0.712 41.462 42.059 0.191 0.000 0.896 127 L HN 0.950 nan 8.230 nan 0.000 0.434 128 S N -1.998 113.795 115.700 0.156 0.000 2.440 128 S HA -0.169 4.301 4.470 0.000 0.000 0.238 128 S C 1.481 176.088 174.600 0.011 0.000 1.010 128 S CA 1.241 59.495 58.200 0.089 0.000 0.972 128 S CB -0.613 62.619 63.200 0.054 0.000 0.774 128 S HN 0.531 nan 8.310 nan 0.000 0.501 129 D N 0.044 120.404 120.400 -0.067 0.000 2.340 129 D HA 0.218 4.858 4.640 0.000 0.000 0.220 129 D C -0.527 175.318 176.300 -0.759 0.000 1.039 129 D CA 0.380 54.133 54.000 -0.412 0.000 0.866 129 D CB 0.134 40.582 40.800 -0.585 0.000 0.913 129 D HN 0.512 nan 8.370 nan 0.000 0.523 130 Y N -0.597 119.740 120.300 0.060 0.000 2.570 130 Y HA 0.294 4.844 4.550 0.000 0.000 0.345 130 Y C -1.526 174.434 175.900 0.100 0.000 1.014 130 Y CA -1.947 56.192 58.100 0.065 0.000 1.063 130 Y CB 1.554 40.042 38.460 0.047 0.000 1.272 130 Y HN -0.295 nan 8.280 nan 0.000 0.477 131 P HA 0.004 nan 4.420 nan 0.000 0.226 131 P C 0.130 177.606 177.300 0.293 0.000 1.161 131 P CA 0.923 64.147 63.100 0.206 0.000 0.804 131 P CB 0.678 32.463 31.700 0.142 0.000 0.829 132 T N -3.639 111.086 114.554 0.286 0.000 2.916 132 T HA 0.361 4.711 4.350 0.000 0.000 0.292 132 T C 0.635 175.393 174.700 0.097 0.000 1.064 132 T CA -0.789 61.494 62.100 0.304 0.000 1.011 132 T CB 1.417 70.413 68.868 0.213 0.000 1.152 132 T HN -0.207 nan 8.240 nan 0.000 0.510 133 L N 0.882 122.024 121.223 -0.135 0.000 2.093 133 L HA 0.095 4.436 4.340 0.000 0.000 0.208 133 L C 2.650 179.339 176.870 -0.303 0.000 1.085 133 L CA 1.941 56.552 54.840 -0.382 0.000 0.755 133 L CB -1.212 40.457 42.059 -0.649 0.000 0.904 133 L HN 0.923 nan 8.230 nan 0.000 0.435 134 Q N -0.293 119.370 119.800 -0.228 0.000 2.124 134 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 134 Q C 1.812 177.671 176.000 -0.234 0.000 0.977 134 Q CA 2.047 57.690 55.803 -0.268 0.000 0.850 134 Q CB -0.306 28.334 28.738 -0.164 0.000 0.901 134 Q HN 0.545 nan 8.270 nan 0.000 0.429 135 D N -0.354 119.961 120.400 -0.141 0.000 2.117 135 D HA -0.133 4.507 4.640 0.000 0.000 0.197 135 D C 1.608 177.640 176.300 -0.446 0.000 0.987 135 D CA 1.481 55.403 54.000 -0.132 0.000 0.829 135 D CB -0.269 40.588 40.800 0.094 0.000 0.961 135 D HN 0.415 nan 8.370 nan 0.000 0.460 136 A N 1.249 123.710 122.820 -0.598 0.000 1.902 136 A HA -0.045 4.275 4.320 0.000 0.000 0.217 136 A C 2.351 179.637 177.584 -0.495 0.000 1.181 136 A CA 2.157 53.645 52.037 -0.915 0.000 0.623 136 A CB -0.665 18.061 19.000 -0.457 0.000 0.818 136 A HN 0.235 nan 8.150 nan 0.000 0.443 137 A N -0.518 122.077 122.820 -0.374 0.000 1.902 137 A HA -0.092 4.229 4.320 0.000 0.000 0.217 137 A C 2.435 179.879 177.584 -0.233 0.000 1.181 137 A CA 2.124 53.969 52.037 -0.319 0.000 0.623 137 A CB -0.887 17.677 19.000 -0.727 0.000 0.818 137 A HN 0.451 nan 8.150 nan 0.000 0.443 138 S N -0.343 115.207 115.700 -0.249 0.000 2.382 138 S HA -0.002 4.468 4.470 0.000 0.000 0.228 138 S C 2.152 176.683 174.600 -0.114 0.000 1.027 138 S CA 1.117 59.222 58.200 -0.157 0.000 0.991 138 S CB -0.324 62.799 63.200 -0.129 0.000 0.823 138 S HN 0.791 nan 8.310 nan 0.000 0.469 139 A N 1.170 123.888 122.820 -0.171 0.000 2.067 139 A HA 0.546 4.866 4.320 0.000 0.000 0.217 139 A C 1.183 178.744 177.584 -0.038 0.000 1.156 139 A CA 0.525 52.508 52.037 -0.090 0.000 0.683 139 A CB -0.547 18.380 19.000 -0.122 0.000 0.808 139 A HN 0.477 nan 8.150 nan 0.000 0.455 140 A N -0.616 122.163 122.820 -0.067 0.000 2.498 140 A HA 0.424 4.744 4.320 0.000 0.000 0.239 140 A C 0.966 178.566 177.584 0.026 0.000 1.068 140 A CA 0.458 52.495 52.037 0.001 0.000 0.766 140 A CB 0.445 19.452 19.000 0.012 0.000 1.003 140 A HN 0.478 nan 8.150 nan 0.000 0.497 141 V N 0.970 120.915 119.914 0.051 0.000 3.058 141 V HA 0.092 4.213 4.120 0.000 0.000 0.233 141 V C 1.363 177.461 176.094 0.007 0.000 1.255 141 V CA 1.422 63.732 62.300 0.016 0.000 1.267 141 V CB 0.180 32.004 31.823 0.001 0.000 1.049 141 V HN 1.003 nan 8.190 nan 0.000 0.486 142 D N -0.325 120.105 120.400 0.051 0.000 3.118 142 D HA 0.226 4.866 4.640 0.000 0.000 0.222 142 D C 0.912 177.240 176.300 0.046 0.000 1.470 142 D CA 1.133 55.158 54.000 0.042 0.000 1.347 142 D CB 0.644 41.486 40.800 0.071 0.000 1.221 142 D HN 0.308 nan 8.370 nan 0.000 0.326 143 G N 0.445 109.289 108.800 0.074 0.000 2.434 143 G HA2 0.567 4.527 3.960 0.000 0.000 0.330 143 G HA3 0.567 4.527 3.960 0.000 0.000 0.330 143 G C -1.525 173.410 174.900 0.057 0.000 1.155 143 G CA -0.314 44.820 45.100 0.056 0.000 0.917 143 G HN 0.236 nan 8.290 nan 0.000 0.493 144 L N 1.286 122.536 121.223 0.046 0.000 2.482 144 L HA 0.613 4.953 4.340 0.000 0.000 0.269 144 L C -1.449 175.459 176.870 0.063 0.000 0.967 144 L CA -0.925 53.947 54.840 0.055 0.000 0.851 144 L CB 1.803 43.894 42.059 0.052 0.000 1.242 144 L HN 0.445 nan 8.230 nan 0.000 0.404 145 L N 6.181 127.447 121.223 0.071 0.000 2.272 145 L HA 0.599 4.939 4.340 0.000 0.000 0.289 145 L C -0.842 176.075 176.870 0.079 0.000 1.032 145 L CA -0.172 54.707 54.840 0.066 0.000 0.810 145 L CB 1.104 43.197 42.059 0.057 0.000 1.205 145 L HN 0.475 nan 8.230 nan 0.000 0.422 146 I N 5.777 126.385 120.570 0.063 0.000 2.276 146 I HA 0.201 4.372 4.170 0.000 0.000 0.290 146 I C 0.310 176.444 176.117 0.029 0.000 1.109 146 I CA -0.134 61.199 61.300 0.055 0.000 1.229 146 I CB 0.306 38.289 38.000 -0.027 0.000 1.452 146 I HN 0.668 nan 8.210 nan 0.000 0.497 147 D N 5.692 126.127 120.400 0.059 0.000 2.395 147 D HA 0.060 4.701 4.640 0.000 0.000 0.213 147 D C 0.445 176.776 176.300 0.051 0.000 1.110 147 D CA -0.227 53.799 54.000 0.044 0.000 0.835 147 D CB 0.522 41.349 40.800 0.045 0.000 0.965 147 D HN 0.577 nan 8.370 nan 0.000 0.505 148 R N -0.787 119.762 120.500 0.081 0.000 2.668 148 R HA 0.433 4.773 4.340 0.000 0.000 0.272 148 R C -1.446 174.936 176.300 0.137 0.000 1.019 148 R CA -0.803 55.355 56.100 0.096 0.000 0.894 148 R CB 0.775 31.145 30.300 0.117 0.000 1.228 148 R HN -0.369 nan 8.270 nan 0.000 0.460 149 D N 1.490 121.959 120.400 0.116 0.000 2.443 149 D HA 0.013 4.653 4.640 0.000 0.000 0.239 149 D C -1.094 175.370 176.300 0.275 0.000 1.136 149 D CA 0.714 54.807 54.000 0.155 0.000 0.879 149 D CB 0.533 41.389 40.800 0.094 0.000 1.195 149 D HN 0.453 nan 8.370 nan 0.000 0.443 150 Y N 1.880 122.330 120.300 0.249 0.000 2.338 150 Y HA 0.203 4.754 4.550 0.000 0.000 0.333 150 Y C -0.510 175.588 175.900 0.330 0.000 0.968 150 Y CA -0.861 57.430 58.100 0.319 0.000 1.123 150 Y CB 0.908 39.658 38.460 0.482 0.000 1.165 150 Y HN 0.202 nan 8.280 nan 0.000 0.452 151 N N 7.435 125.988 118.700 -0.245 0.000 2.414 151 N HA 0.189 4.929 4.740 0.000 0.000 0.256 151 N C -1.151 174.174 175.510 -0.308 0.000 1.029 151 N CA -0.048 52.879 53.050 -0.204 0.000 0.948 151 N CB 0.919 39.296 38.487 -0.183 0.000 1.102 151 N HN 0.531 nan 8.380 nan 0.000 0.496 152 F N 1.117 121.006 119.950 -0.102 0.000 2.483 152 F HA 0.584 5.111 4.527 0.000 0.000 0.329 152 F C -0.281 175.503 175.800 -0.026 0.000 1.064 152 F CA -1.487 56.467 58.000 -0.077 0.000 0.986 152 F CB 0.389 39.388 39.000 -0.002 0.000 1.218 152 F HN 0.318 nan 8.300 nan 0.000 0.484 153 Y N 0.199 120.602 120.300 0.171 0.000 2.376 153 Y HA 0.768 5.318 4.550 0.000 0.000 0.325 153 Y C 0.393 176.431 175.900 0.230 0.000 1.199 153 Y CA -2.073 56.067 58.100 0.068 0.000 1.206 153 Y CB 0.470 38.953 38.460 0.039 0.000 1.229 153 Y HN 1.018 nan 8.280 nan 0.000 0.480 154 G N 0.763 109.736 108.800 0.288 0.000 2.254 154 G HA2 0.372 4.332 3.960 0.000 0.000 0.253 154 G HA3 0.372 4.332 3.960 0.000 0.000 0.253 154 G C 0.898 175.930 174.900 0.220 0.000 1.246 154 G CA 0.095 45.337 45.100 0.237 0.000 0.946 154 G HN 1.909 nan 8.290 nan 0.000 0.474 155 G N 1.430 110.285 108.800 0.091 0.000 2.175 155 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 155 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 155 G C 0.403 175.274 174.900 -0.049 0.000 0.982 155 G CA 0.362 45.492 45.100 0.049 0.000 0.641 155 G HN 0.982 nan 8.290 nan 0.000 0.527 156 E N 1.479 121.482 120.200 -0.329 0.000 2.493 156 E HA 0.383 4.733 4.350 0.000 0.000 0.255 156 E C -0.165 176.284 176.600 -0.251 0.000 0.999 156 E CA 0.597 56.642 56.400 -0.591 0.000 0.934 156 E CB 0.185 29.322 29.700 -0.939 0.000 0.940 156 E HN 0.192 nan 8.360 nan 0.000 0.473 157 T N 3.863 118.336 114.554 -0.134 0.000 2.797 157 T HA 0.397 4.748 4.350 0.000 0.000 0.279 157 T C -0.752 173.882 174.700 -0.111 0.000 0.991 157 T CA -0.699 61.352 62.100 -0.082 0.000 0.979 157 T CB 1.446 70.292 68.868 -0.036 0.000 0.943 157 T HN 0.233 nan 8.240 nan 0.000 0.444 158 V N 3.017 122.852 119.914 -0.131 0.000 2.495 158 V HA 0.429 4.549 4.120 0.000 0.000 0.298 158 V C -0.374 175.478 176.094 -0.403 0.000 1.031 158 V CA -0.879 61.202 62.300 -0.365 0.000 0.871 158 V CB 1.863 33.312 31.823 -0.625 0.000 0.988 158 V HN 0.830 nan 8.190 nan 0.000 0.432 159 D N 3.230 123.373 120.400 -0.429 0.000 2.392 159 D HA 0.342 4.983 4.640 0.000 0.000 0.228 159 D C 0.024 176.087 176.300 -0.395 0.000 1.074 159 D CA -0.387 53.452 54.000 -0.268 0.000 0.838 159 D CB 1.239 41.950 40.800 -0.149 0.000 1.067 159 D HN 0.390 nan 8.370 nan 0.000 0.511 160 F N 1.537 121.410 119.950 -0.128 0.000 2.731 160 F HA 0.218 4.745 4.527 0.000 0.000 0.304 160 F C 2.128 177.876 175.800 -0.086 0.000 1.133 160 F CA 0.106 58.024 58.000 -0.136 0.000 1.380 160 F CB 0.183 39.083 39.000 -0.166 0.000 1.079 160 F HN 0.642 nan 8.300 nan 0.000 0.550 161 G N 0.560 109.386 108.800 0.043 0.000 2.258 161 G HA2 -0.171 3.789 3.960 0.000 0.000 0.274 161 G HA3 -0.171 3.789 3.960 0.000 0.000 0.274 161 G C 1.325 176.249 174.900 0.041 0.000 1.021 161 G CA 0.367 45.482 45.100 0.024 0.000 0.798 161 G HN 1.128 nan 8.290 nan 0.000 0.507 162 G N -1.566 107.273 108.800 0.065 0.000 2.155 162 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 162 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 162 G C 0.405 175.328 174.900 0.038 0.000 0.983 162 G CA 1.155 46.285 45.100 0.050 0.000 0.676 162 G HN 0.992 nan 8.290 nan 0.000 0.528 163 K N -0.117 120.312 120.400 0.048 0.000 2.270 163 K HA 0.465 4.785 4.320 0.000 0.000 0.276 163 K C 0.469 177.071 176.600 0.003 0.000 1.023 163 K CA -0.531 55.771 56.287 0.025 0.000 0.955 163 K CB 1.803 34.324 32.500 0.035 0.000 0.975 163 K HN 0.008 nan 8.250 nan 0.000 0.471 164 V N 5.608 125.517 119.914 -0.008 0.000 2.299 164 V HA 0.150 4.270 4.120 0.000 0.000 0.255 164 V C -0.031 176.046 176.094 -0.029 0.000 1.100 164 V CA -0.282 62.007 62.300 -0.018 0.000 0.938 164 V CB -0.653 31.163 31.823 -0.011 0.000 1.139 164 V HN 0.524 nan 8.190 nan 0.000 0.490 165 L N 3.610 124.797 121.223 -0.059 0.000 2.334 165 L HA 0.617 4.957 4.340 0.000 0.000 0.272 165 L C 0.354 177.187 176.870 -0.062 0.000 1.020 165 L CA -0.388 54.415 54.840 -0.062 0.000 0.812 165 L CB 2.026 44.025 42.059 -0.101 0.000 1.264 165 L HN 0.370 nan 8.230 nan 0.000 0.439 166 T N 3.090 117.624 114.554 -0.033 0.000 2.874 166 T HA 0.514 4.864 4.350 0.000 0.000 0.321 166 T C -0.077 174.616 174.700 -0.011 0.000 1.075 166 T CA -0.217 61.869 62.100 -0.023 0.000 0.966 166 T CB 0.167 69.029 68.868 -0.010 0.000 1.001 166 T HN 0.248 nan 8.240 nan 0.000 0.476 167 I N 3.038 123.600 120.570 -0.012 0.000 2.297 167 I HA 0.293 4.463 4.170 0.000 0.000 0.291 167 I C 0.592 176.740 176.117 0.051 0.000 1.033 167 I CA -0.503 60.811 61.300 0.023 0.000 1.253 167 I CB 0.952 38.966 38.000 0.024 0.000 1.396 167 I HN 0.513 nan 8.210 nan 0.000 0.476 168 E N 6.175 126.404 120.200 0.048 0.000 2.109 168 E HA 0.363 4.713 4.350 0.000 0.000 0.278 168 E C -1.355 175.270 176.600 0.042 0.000 0.954 168 E CA -0.638 55.787 56.400 0.043 0.000 0.779 168 E CB 1.038 30.756 29.700 0.031 0.000 1.093 168 E HN 0.631 nan 8.360 nan 0.000 0.401 169 C N 4.723 124.045 119.300 0.037 0.000 2.295 169 C HA 0.383 4.843 4.460 0.000 0.000 0.331 169 C C 0.733 175.719 174.990 -0.007 0.000 1.280 169 C CA -0.630 58.384 59.018 -0.006 0.000 1.746 169 C CB 0.292 28.012 27.740 -0.034 0.000 2.328 169 C HN 0.799 nan 8.230 nan 0.000 0.521 170 K N 1.249 121.633 120.400 -0.026 0.000 2.536 170 K HA 0.494 4.814 4.320 0.000 0.000 0.203 170 K C 0.061 176.634 176.600 -0.045 0.000 1.063 170 K CA 0.087 56.361 56.287 -0.021 0.000 1.063 170 K CB 0.834 33.330 32.500 -0.006 0.000 0.843 170 K HN 0.793 nan 8.250 nan 0.000 0.521 171 A N 0.838 123.612 122.820 -0.077 0.000 2.529 171 A HA 0.581 4.901 4.320 0.000 0.000 0.296 171 A C -1.465 176.043 177.584 -0.127 0.000 1.205 171 A CA -0.851 51.134 52.037 -0.086 0.000 0.671 171 A CB 1.146 20.125 19.000 -0.035 0.000 1.301 171 A HN 0.055 nan 8.150 nan 0.000 0.450 172 K N -0.336 120.024 120.400 -0.065 0.000 2.123 172 K HA 0.652 4.973 4.320 0.000 0.000 0.248 172 K C -1.711 174.967 176.600 0.130 0.000 0.969 172 K CA -0.282 56.033 56.287 0.046 0.000 0.882 172 K CB 1.032 33.612 32.500 0.134 0.000 1.080 172 K HN 0.371 nan 8.250 nan 0.000 0.441 173 F N 2.166 122.327 119.950 0.352 0.000 2.361 173 F HA 0.400 4.927 4.527 0.000 0.000 0.364 173 F C 0.038 176.108 175.800 0.451 0.000 1.117 173 F CA -0.999 57.264 58.000 0.438 0.000 1.071 173 F CB 0.529 39.732 39.000 0.339 0.000 1.188 173 F HN 0.193 nan 8.300 nan 0.000 0.464 174 I N 3.034 123.904 120.570 0.501 0.000 2.378 174 I HA 0.796 4.966 4.170 0.000 0.000 0.291 174 I C 0.297 176.194 176.117 -0.366 0.000 0.992 174 I CA -0.430 60.956 61.300 0.143 0.000 1.154 174 I CB 1.530 39.578 38.000 0.081 0.000 1.315 174 I HN 0.667 nan 8.210 nan 0.000 0.448 175 G N 4.146 112.622 108.800 -0.540 0.000 2.376 175 G HA2 0.182 4.142 3.960 0.000 0.000 0.302 175 G HA3 0.182 4.142 3.960 0.000 0.000 0.302 175 G C -2.096 172.503 174.900 -0.503 0.000 1.586 175 G CA -0.835 43.682 45.100 -0.971 0.000 0.907 175 G HN 0.386 nan 8.290 nan 0.000 0.655 176 D N -0.024 120.197 120.400 -0.299 0.000 2.210 176 D HA 0.707 5.347 4.640 0.000 0.000 0.249 176 D C 0.960 177.260 176.300 -0.000 0.000 1.062 176 D CA 1.518 55.467 54.000 -0.086 0.000 0.891 176 D CB 1.547 42.314 40.800 -0.055 0.000 1.186 176 D HN 1.522 nan 8.370 nan 0.000 0.432 177 G N 1.829 110.677 108.800 0.081 0.000 2.548 177 G HA2 -0.170 3.790 3.960 0.000 0.000 0.208 177 G HA3 -0.170 3.790 3.960 0.000 0.000 0.208 177 G C -0.899 174.118 174.900 0.194 0.000 1.308 177 G CA -0.922 44.253 45.100 0.124 0.000 0.924 177 G HN 0.489 nan 8.290 nan 0.000 0.540 178 N N -0.448 118.315 118.700 0.105 0.000 2.399 178 N HA 0.630 5.370 4.740 0.000 0.000 0.295 178 N C -0.576 174.786 175.510 -0.247 0.000 1.048 178 N CA -0.513 52.485 53.050 -0.087 0.000 0.886 178 N CB 1.845 40.254 38.487 -0.131 0.000 1.185 178 N HN 0.758 nan 8.380 nan 0.000 0.487 179 L N 2.932 123.757 121.223 -0.664 0.000 2.280 179 L HA 0.584 4.924 4.340 0.000 0.000 0.287 179 L C -1.168 175.355 176.870 -0.577 0.000 1.023 179 L CA -0.325 53.977 54.840 -0.897 0.000 0.819 179 L CB 0.251 41.361 42.059 -1.582 0.000 1.212 179 L HN 0.503 nan 8.230 nan 0.000 0.420 180 I N 5.740 126.126 120.570 -0.306 0.000 2.321 180 I HA 0.299 4.469 4.170 0.000 0.000 0.291 180 I C -0.806 175.402 176.117 0.152 0.000 0.998 180 I CA -0.331 60.885 61.300 -0.140 0.000 1.227 180 I CB 0.756 38.699 38.000 -0.095 0.000 1.368 180 I HN 0.373 nan 8.210 nan 0.000 0.466 181 F N 4.402 124.299 119.950 -0.088 0.000 2.415 181 F HA 0.521 5.048 4.527 0.000 0.000 0.348 181 F C 0.709 176.563 175.800 0.091 0.000 1.119 181 F CA -1.088 56.970 58.000 0.097 0.000 1.069 181 F CB 1.718 40.772 39.000 0.090 0.000 1.124 181 F HN 0.412 nan 8.300 nan 0.000 0.472 182 T N -0.802 113.936 114.554 0.308 0.000 2.901 182 T HA 0.467 4.817 4.350 0.000 0.000 0.293 182 T C -0.398 174.431 174.700 0.215 0.000 1.084 182 T CA -1.131 61.082 62.100 0.187 0.000 1.008 182 T CB 1.982 70.903 68.868 0.090 0.000 1.170 182 T HN 0.545 nan 8.240 nan 0.000 0.509 183 K N 0.388 120.875 120.400 0.144 0.000 3.077 183 K HA -0.138 4.182 4.320 0.000 0.000 0.264 183 K C -0.469 176.220 176.600 0.149 0.000 1.008 183 K CA 0.159 56.521 56.287 0.125 0.000 0.740 183 K CB -1.828 30.724 32.500 0.086 0.000 1.273 183 K HN 0.551 nan 8.250 nan 0.000 0.477 184 L N 0.672 121.963 121.223 0.112 0.000 2.326 184 L HA 0.295 4.636 4.340 0.000 0.000 0.278 184 L C 1.318 178.209 176.870 0.035 0.000 1.092 184 L CA -0.237 54.610 54.840 0.012 0.000 0.810 184 L CB 1.125 43.130 42.059 -0.091 0.000 1.153 184 L HN 0.294 nan 8.230 nan 0.000 0.439 185 G N 1.991 110.801 108.800 0.017 0.000 2.527 185 G HA2 0.095 4.055 3.960 0.000 0.000 0.248 185 G HA3 0.095 4.055 3.960 0.000 0.000 0.248 185 G C -0.398 174.522 174.900 0.034 0.000 1.231 185 G CA -0.523 44.593 45.100 0.028 0.000 0.838 185 G HN 0.630 nan 8.290 nan 0.000 0.570 186 K N 0.244 120.670 120.400 0.044 0.000 2.472 186 K HA 0.344 4.664 4.320 0.000 0.000 0.280 186 K C 1.235 177.856 176.600 0.034 0.000 1.028 186 K CA 1.042 57.360 56.287 0.053 0.000 1.045 186 K CB -0.052 32.473 32.500 0.042 0.000 0.902 186 K HN 1.080 nan 8.250 nan 0.000 0.478 187 G N 2.213 111.041 108.800 0.047 0.000 2.184 187 G HA2 -0.214 3.747 3.960 0.000 0.000 0.206 187 G HA3 -0.214 3.747 3.960 0.000 0.000 0.206 187 G C -0.159 174.756 174.900 0.024 0.000 0.995 187 G CA -0.002 45.117 45.100 0.032 0.000 0.651 187 G HN 0.616 nan 8.290 nan 0.000 0.511 188 S N 0.792 116.505 115.700 0.022 0.000 2.572 188 S HA 0.622 5.092 4.470 0.000 0.000 0.279 188 S C 0.519 175.134 174.600 0.026 0.000 1.341 188 S CA 0.084 58.280 58.200 -0.007 0.000 1.043 188 S CB 0.856 64.022 63.200 -0.056 0.000 0.887 188 S HN 0.553 nan 8.310 nan 0.000 0.516 189 R N 1.416 121.919 120.500 0.006 0.000 2.628 189 R HA 0.594 4.934 4.340 0.000 0.000 0.288 189 R C -1.233 175.092 176.300 0.040 0.000 0.980 189 R CA -0.540 55.583 56.100 0.037 0.000 0.891 189 R CB 1.548 31.820 30.300 -0.046 0.000 1.188 189 R HN 0.489 nan 8.270 nan 0.000 0.450 190 I N 1.764 122.402 120.570 0.112 0.000 2.418 190 I HA 0.526 4.696 4.170 0.000 0.000 0.287 190 I C -0.508 175.698 176.117 0.148 0.000 1.008 190 I CA -0.680 60.700 61.300 0.132 0.000 1.104 190 I CB 2.088 40.206 38.000 0.196 0.000 1.264 190 I HN 0.652 nan 8.210 nan 0.000 0.438 191 A N 3.943 126.829 122.820 0.110 0.000 2.355 191 A HA 0.742 5.062 4.320 0.000 0.000 0.317 191 A C 0.663 178.307 177.584 0.101 0.000 1.094 191 A CA 0.031 52.133 52.037 0.110 0.000 0.764 191 A CB 1.364 20.397 19.000 0.054 0.000 1.230 191 A HN 1.158 nan 8.150 nan 0.000 0.448 192 G N 0.660 109.526 108.800 0.109 0.000 2.155 192 G HA2 -0.060 3.900 3.960 0.000 0.000 0.257 192 G HA3 -0.060 3.900 3.960 0.000 0.000 0.257 192 G C 0.596 175.576 174.900 0.132 0.000 0.983 192 G CA 0.337 45.502 45.100 0.109 0.000 0.676 192 G HN 2.098 nan 8.290 nan 0.000 0.528 193 V N -0.048 119.954 119.914 0.147 0.000 2.694 193 V HA 0.500 4.620 4.120 0.000 0.000 0.306 193 V C 0.150 176.406 176.094 0.270 0.000 1.054 193 V CA 0.520 62.928 62.300 0.180 0.000 1.161 193 V CB 0.841 32.834 31.823 0.282 0.000 0.916 193 V HN 0.646 nan 8.190 nan 0.000 0.490 194 F N 8.204 128.202 119.950 0.081 0.000 2.553 194 F HA 0.610 5.137 4.527 0.000 0.000 0.335 194 F C -0.324 175.575 175.800 0.165 0.000 1.148 194 F CA -1.054 57.026 58.000 0.133 0.000 0.963 194 F CB 1.494 40.532 39.000 0.065 0.000 1.217 194 F HN 0.391 nan 8.300 nan 0.000 0.441 195 M N 4.814 124.442 119.600 0.047 0.000 2.264 195 M HA 0.397 4.877 4.480 0.000 0.000 0.352 195 M C -0.733 175.595 176.300 0.047 0.000 1.173 195 M CA -0.271 55.097 55.300 0.114 0.000 1.075 195 M CB 1.337 33.878 32.600 -0.098 0.000 1.621 195 M HN 0.682 nan 8.290 nan 0.000 0.457 196 E N 1.335 121.665 120.200 0.217 0.000 2.304 196 E HA 0.403 4.753 4.350 0.000 0.000 0.277 196 E C -0.964 175.706 176.600 0.116 0.000 0.898 196 E CA -0.353 56.157 56.400 0.184 0.000 0.764 196 E CB 1.731 31.635 29.700 0.341 0.000 1.216 196 E HN 0.774 nan 8.360 nan 0.000 0.419 197 S N 1.830 117.565 115.700 0.058 0.000 2.600 197 S HA 0.094 4.565 4.470 0.000 0.000 0.265 197 S C 1.135 175.725 174.600 -0.017 0.000 1.325 197 S CA 0.300 58.503 58.200 0.005 0.000 1.002 197 S CB 1.280 64.482 63.200 0.003 0.000 0.921 197 S HN 0.681 nan 8.310 nan 0.000 0.554 198 T N -1.934 112.583 114.554 -0.061 0.000 3.035 198 T HA 0.124 4.475 4.350 0.000 0.000 0.259 198 T C 0.747 175.421 174.700 -0.043 0.000 1.078 198 T CA 0.394 62.459 62.100 -0.059 0.000 1.132 198 T CB -0.651 68.163 68.868 -0.091 0.000 0.900 198 T HN 0.599 nan 8.240 nan 0.000 0.480 199 T N 2.931 117.462 114.554 -0.039 0.000 2.897 199 T HA 0.424 4.774 4.350 0.000 0.000 0.294 199 T C -0.360 174.314 174.700 -0.043 0.000 1.004 199 T CA -0.182 61.896 62.100 -0.036 0.000 1.106 199 T CB 1.212 70.067 68.868 -0.022 0.000 0.949 199 T HN 0.180 nan 8.240 nan 0.000 0.520 200 T N 6.414 120.924 114.554 -0.074 0.000 2.853 200 T HA 0.401 4.751 4.350 0.000 0.000 0.317 200 T C -2.079 172.522 174.700 -0.164 0.000 1.059 200 T CA -1.084 60.949 62.100 -0.111 0.000 0.954 200 T CB 0.940 69.721 68.868 -0.144 0.000 0.994 200 T HN 0.424 nan 8.240 nan 0.000 0.479 201 P HA 0.336 nan 4.420 nan 0.000 0.282 201 P C -0.852 176.331 177.300 -0.194 0.000 1.287 201 P CA -0.922 62.120 63.100 -0.095 0.000 0.792 201 P CB 1.110 32.823 31.700 0.021 0.000 1.163 202 W N 0.447 121.737 121.300 -0.017 0.000 2.322 202 W HA 0.391 5.052 4.660 0.000 0.000 0.307 202 W C 0.141 176.630 176.519 -0.050 0.000 1.220 202 W CA 0.020 57.344 57.345 -0.036 0.000 1.210 202 W CB 0.850 30.292 29.460 -0.031 0.000 1.223 202 W HN 0.113 nan 8.180 nan 0.000 0.511 203 V N 3.644 123.623 119.914 0.109 0.000 2.864 203 V HA 0.717 4.837 4.120 0.000 0.000 0.314 203 V C -0.278 175.760 176.094 -0.092 0.000 1.073 203 V CA -1.547 60.744 62.300 -0.014 0.000 0.956 203 V CB 1.446 33.230 31.823 -0.065 0.000 1.023 203 V HN 0.480 nan 8.190 nan 0.000 0.435 204 I N -0.030 120.385 120.570 -0.258 0.000 2.607 204 I HA 0.709 4.879 4.170 0.000 0.000 0.305 204 I C -0.274 175.596 176.117 -0.412 0.000 0.995 204 I CA -0.793 60.314 61.300 -0.321 0.000 1.148 204 I CB 1.856 39.638 38.000 -0.362 0.000 1.323 204 I HN 0.813 nan 8.210 nan 0.000 0.461 205 K N 5.031 125.181 120.400 -0.418 0.000 2.701 205 K HA 0.455 4.775 4.320 0.000 0.000 0.212 205 K C -2.487 173.791 176.600 -0.537 0.000 1.035 205 K CA -1.517 54.360 56.287 -0.684 0.000 1.048 205 K CB 1.323 33.298 32.500 -0.875 0.000 1.234 205 K HN 0.364 nan 8.250 nan 0.000 0.540 206 P HA 0.037 nan 4.420 nan 0.000 0.269 206 P C -1.549 176.057 177.300 0.509 0.000 1.601 206 P CA 0.133 63.364 63.100 0.219 0.000 0.831 206 P CB -0.650 31.316 31.700 0.444 0.000 1.688 207 W N -1.915 119.425 121.300 0.067 0.000 3.118 207 W HA 0.594 5.254 4.660 0.000 0.000 0.328 207 W C -0.466 176.028 176.519 -0.041 0.000 1.239 207 W CA -0.954 56.369 57.345 -0.036 0.000 1.176 207 W CB 0.170 29.459 29.460 -0.285 0.000 1.433 207 W HN -0.204 nan 8.180 nan 0.000 0.562 208 T N -1.885 112.747 114.554 0.129 0.000 2.849 208 T HA 0.222 4.572 4.350 0.000 0.000 0.276 208 T C 0.472 175.216 174.700 0.074 0.000 0.971 208 T CA -0.101 62.020 62.100 0.036 0.000 0.949 208 T CB 1.055 69.953 68.868 0.050 0.000 1.093 208 T HN 0.540 nan 8.240 nan 0.000 0.545 209 D N 0.124 120.540 120.400 0.027 0.000 2.350 209 D HA -0.043 4.597 4.640 0.000 0.000 0.216 209 D C 0.797 177.122 176.300 0.043 0.000 0.968 209 D CA 0.822 54.844 54.000 0.036 0.000 0.894 209 D CB 0.021 40.826 40.800 0.009 0.000 0.909 209 D HN 0.595 nan 8.370 nan 0.000 0.520 210 D N 0.309 120.734 120.400 0.041 0.000 2.363 210 D HA -0.036 4.604 4.640 0.000 0.000 0.214 210 D C 0.320 176.629 176.300 0.015 0.000 1.093 210 D CA -0.117 53.900 54.000 0.027 0.000 0.837 210 D CB 0.237 41.055 40.800 0.030 0.000 0.948 210 D HN -0.016 nan 8.370 nan 0.000 0.507 211 N N 1.646 120.365 118.700 0.032 0.000 2.776 211 N HA -0.190 4.550 4.740 0.000 0.000 0.249 211 N C -0.761 174.695 175.510 -0.090 0.000 1.111 211 N CA 0.506 53.519 53.050 -0.062 0.000 0.711 211 N CB -1.203 37.160 38.487 -0.207 0.000 1.065 211 N HN 0.333 nan 8.380 nan 0.000 0.556 212 Q N -0.624 119.192 119.800 0.026 0.000 2.235 212 Q HA 0.292 4.632 4.340 0.000 0.000 0.250 212 Q C -0.233 175.864 176.000 0.163 0.000 0.909 212 Q CA -0.548 55.306 55.803 0.086 0.000 0.910 212 Q CB 0.710 29.519 28.738 0.118 0.000 1.223 212 Q HN 0.283 nan 8.270 nan 0.000 0.432 213 W N 2.310 123.741 121.300 0.218 0.000 2.190 213 W HA 0.236 4.897 4.660 0.000 0.000 0.330 213 W C -0.338 176.319 176.519 0.229 0.000 1.299 213 W CA -0.377 57.131 57.345 0.273 0.000 1.215 213 W CB 0.506 30.127 29.460 0.268 0.000 1.147 213 W HN 0.339 nan 8.180 nan 0.000 0.563 214 L N 3.063 124.610 121.223 0.540 0.000 2.289 214 L HA 0.315 4.655 4.340 0.000 0.000 0.285 214 L C 1.126 178.241 176.870 0.408 0.000 1.049 214 L CA -0.253 54.781 54.840 0.324 0.000 0.804 214 L CB 1.411 43.563 42.059 0.156 0.000 1.195 214 L HN 0.624 nan 8.230 nan 0.000 0.428 215 T N -3.377 111.381 114.554 0.341 0.000 2.975 215 T HA 0.059 4.409 4.350 0.000 0.000 0.257 215 T C 0.249 175.147 174.700 0.330 0.000 1.003 215 T CA -0.379 61.965 62.100 0.407 0.000 0.932 215 T CB 0.073 69.138 68.868 0.329 0.000 1.087 215 T HN 0.428 nan 8.240 nan 0.000 0.512 216 D N 1.291 121.808 120.400 0.195 0.000 2.317 216 D HA 0.606 5.246 4.640 0.000 0.000 0.252 216 D C 1.453 177.794 176.300 0.069 0.000 1.174 216 D CA 0.161 54.234 54.000 0.121 0.000 0.866 216 D CB 1.308 42.154 40.800 0.076 0.000 1.127 216 D HN 0.153 nan 8.370 nan 0.000 0.467 217 A N 4.230 127.101 122.820 0.085 0.000 1.892 217 A HA -0.164 4.157 4.320 0.000 0.000 0.218 217 A C 2.150 179.714 177.584 -0.034 0.000 1.188 217 A CA 2.181 54.239 52.037 0.034 0.000 0.631 217 A CB -1.057 17.983 19.000 0.067 0.000 0.822 217 A HN 0.710 nan 8.150 nan 0.000 0.447 218 A N -0.434 122.375 122.820 -0.018 0.000 1.902 218 A HA 0.159 4.479 4.320 0.000 0.000 0.217 218 A C 2.502 180.056 177.584 -0.050 0.000 1.181 218 A CA 2.164 54.180 52.037 -0.035 0.000 0.623 218 A CB -0.983 18.005 19.000 -0.020 0.000 0.818 218 A HN 1.136 nan 8.150 nan 0.000 0.443 219 A N -0.652 122.144 122.820 -0.041 0.000 1.930 219 A HA 0.045 4.365 4.320 0.000 0.000 0.217 219 A C 2.188 179.712 177.584 -0.101 0.000 1.175 219 A CA 1.691 53.698 52.037 -0.050 0.000 0.627 219 A CB -0.767 18.224 19.000 -0.016 0.000 0.815 219 A HN 0.383 nan 8.150 nan 0.000 0.443 220 V N -0.481 119.340 119.914 -0.155 0.000 2.427 220 V HA -0.182 3.938 4.120 0.000 0.000 0.248 220 V C 2.506 178.478 176.094 -0.205 0.000 1.051 220 V CA 1.772 63.915 62.300 -0.261 0.000 1.048 220 V CB -0.611 30.889 31.823 -0.538 0.000 0.666 220 V HN 0.355 nan 8.190 nan 0.000 0.456 221 V N 0.525 120.349 119.914 -0.151 0.000 2.515 221 V HA -0.203 3.917 4.120 0.000 0.000 0.250 221 V C 2.642 178.671 176.094 -0.107 0.000 1.058 221 V CA 1.756 63.984 62.300 -0.120 0.000 1.064 221 V CB -0.980 30.785 31.823 -0.096 0.000 0.675 221 V HN 0.558 nan 8.190 nan 0.000 0.461 222 A N 0.531 123.293 122.820 -0.098 0.000 2.121 222 A HA -0.171 4.149 4.320 0.000 0.000 0.218 222 A C 2.341 179.874 177.584 -0.086 0.000 1.154 222 A CA 1.937 53.926 52.037 -0.080 0.000 0.679 222 A CB -0.692 18.267 19.000 -0.067 0.000 0.795 222 A HN 0.646 nan 8.150 nan 0.000 0.458 223 T N -2.969 111.515 114.554 -0.118 0.000 3.100 223 T HA 0.215 4.565 4.350 0.000 0.000 0.253 223 T C 0.536 175.177 174.700 -0.098 0.000 1.118 223 T CA -0.271 61.745 62.100 -0.140 0.000 1.058 223 T CB -0.500 68.234 68.868 -0.223 0.000 0.953 223 T HN 0.051 nan 8.240 nan 0.000 0.515 224 L N 3.225 124.420 121.223 -0.047 0.000 2.615 224 L HA 0.251 4.591 4.340 0.000 0.000 0.284 224 L C 0.285 177.286 176.870 0.217 0.000 1.237 224 L CA 0.739 55.624 54.840 0.075 0.000 0.905 224 L CB -0.256 41.819 42.059 0.027 0.000 1.149 224 L HN 0.646 nan 8.230 nan 0.000 0.499 225 K N 3.060 123.617 120.400 0.261 0.000 2.579 225 K HA 0.468 4.788 4.320 0.000 0.000 0.284 225 K C -1.353 175.113 176.600 -0.223 0.000 0.990 225 K CA -0.955 55.379 56.287 0.078 0.000 0.880 225 K CB 1.098 33.568 32.500 -0.050 0.000 1.488 225 K HN 0.416 nan 8.250 nan 0.000 0.425 226 Q N 1.234 120.680 119.800 -0.590 0.000 2.331 226 Q HA 0.413 4.754 4.340 0.000 0.000 0.257 226 Q C -1.174 174.618 176.000 -0.347 0.000 0.957 226 Q CA -0.496 54.891 55.803 -0.694 0.000 0.923 226 Q CB 1.773 29.958 28.738 -0.921 0.000 1.212 226 Q HN 0.597 nan 8.270 nan 0.000 0.443 227 S N 1.589 117.142 115.700 -0.244 0.000 2.567 227 S HA 0.264 4.734 4.470 0.000 0.000 0.270 227 S C -0.611 173.928 174.600 -0.101 0.000 1.152 227 S CA -0.683 57.427 58.200 -0.150 0.000 0.835 227 S CB 1.155 64.277 63.200 -0.131 0.000 1.115 227 S HN 0.620 nan 8.310 nan 0.000 0.459 228 K N 1.046 121.412 120.400 -0.055 0.000 2.387 228 K HA 0.253 4.574 4.320 0.000 0.000 0.198 228 K C 0.289 176.895 176.600 0.009 0.000 1.022 228 K CA 0.112 56.393 56.287 -0.010 0.000 1.128 228 K CB 0.672 33.185 32.500 0.022 0.000 0.853 228 K HN 0.553 nan 8.250 nan 0.000 0.523 229 T N -0.974 113.555 114.554 -0.042 0.000 2.661 229 T HA 0.056 4.406 4.350 0.000 0.000 0.305 229 T C -1.578 172.959 174.700 -0.273 0.000 1.441 229 T CA -0.434 61.608 62.100 -0.097 0.000 0.999 229 T CB 1.108 70.001 68.868 0.041 0.000 1.650 229 T HN 0.181 nan 8.240 nan 0.000 0.489 230 D N -0.519 119.504 120.400 -0.628 0.000 2.699 230 D HA 0.070 4.710 4.640 0.000 0.000 0.239 230 D C -0.068 175.991 176.300 -0.402 0.000 1.136 230 D CA 2.886 56.556 54.000 -0.550 0.000 0.668 230 D CB -1.284 39.434 40.800 -0.135 0.000 1.060 230 D HN 1.201 nan 8.370 nan 0.000 0.429 231 G N -1.001 107.534 108.800 -0.442 0.000 2.359 231 G HA2 0.486 4.446 3.960 0.000 0.000 0.293 231 G HA3 0.486 4.446 3.960 0.000 0.000 0.293 231 G C -1.459 173.515 174.900 0.124 0.000 1.300 231 G CA -0.312 44.747 45.100 -0.069 0.000 0.888 231 G HN 0.792 nan 8.290 nan 0.000 0.541 232 Y N -1.775 118.590 120.300 0.108 0.000 2.597 232 Y HA 0.797 5.347 4.550 0.000 0.000 0.340 232 Y C -0.298 175.677 175.900 0.124 0.000 1.097 232 Y CA -1.370 56.812 58.100 0.138 0.000 1.037 232 Y CB 0.943 39.534 38.460 0.217 0.000 1.305 232 Y HN 0.621 nan 8.280 nan 0.000 0.463 233 Q N 3.369 123.333 119.800 0.274 0.000 2.297 233 Q HA 0.308 4.648 4.340 0.000 0.000 0.267 233 Q C -2.462 173.702 176.000 0.273 0.000 1.006 233 Q CA -1.726 54.193 55.803 0.194 0.000 0.896 233 Q CB 0.573 29.416 28.738 0.176 0.000 1.186 233 Q HN 0.390 nan 8.270 nan 0.000 0.392 234 P HA -0.029 nan 4.420 nan 0.000 0.269 234 P C -0.644 176.753 177.300 0.161 0.000 1.209 234 P CA 0.121 63.349 63.100 0.213 0.000 0.776 234 P CB 0.874 32.675 31.700 0.169 0.000 0.876 235 T N -2.648 111.959 114.554 0.088 0.000 2.838 235 T HA 0.284 4.634 4.350 0.000 0.000 0.292 235 T C 1.066 175.488 174.700 -0.463 0.000 1.113 235 T CA -0.322 61.717 62.100 -0.101 0.000 1.008 235 T CB 0.592 69.442 68.868 -0.030 0.000 1.259 235 T HN 0.128 nan 8.240 nan 0.000 0.520 236 V N 0.165 119.728 119.914 -0.584 0.000 2.546 236 V HA -0.122 3.998 4.120 0.000 0.000 0.254 236 V C 2.491 178.348 176.094 -0.396 0.000 1.076 236 V CA 2.368 64.170 62.300 -0.830 0.000 1.087 236 V CB -1.981 29.639 31.823 -0.338 0.000 0.674 236 V HN 1.032 nan 8.190 nan 0.000 0.470 237 S N 0.096 115.683 115.700 -0.189 0.000 2.399 237 S HA -0.236 4.234 4.470 0.000 0.000 0.231 237 S C 1.648 176.407 174.600 0.265 0.000 1.022 237 S CA 1.492 59.697 58.200 0.009 0.000 0.983 237 S CB -0.757 62.345 63.200 -0.162 0.000 0.803 237 S HN 0.698 nan 8.310 nan 0.000 0.480 238 D N 0.514 121.036 120.400 0.204 0.000 2.219 238 D HA -0.040 4.600 4.640 0.000 0.000 0.205 238 D C 1.392 177.943 176.300 0.417 0.000 0.970 238 D CA 0.856 55.085 54.000 0.381 0.000 0.851 238 D CB -0.249 40.860 40.800 0.517 0.000 0.943 238 D HN 0.428 nan 8.370 nan 0.000 0.488 239 Y N 0.847 121.258 120.300 0.184 0.000 2.274 239 Y HA -0.100 4.450 4.550 0.000 0.000 0.290 239 Y C 2.528 178.469 175.900 0.069 0.000 1.145 239 Y CA -0.112 58.060 58.100 0.119 0.000 1.203 239 Y CB -0.945 37.565 38.460 0.084 0.000 0.984 239 Y HN -0.132 nan 8.280 nan 0.000 0.533 240 V N -0.401 119.646 119.914 0.221 0.000 2.446 240 V HA -0.152 3.968 4.120 0.000 0.000 0.244 240 V C 2.355 178.379 176.094 -0.116 0.000 1.039 240 V CA 1.608 63.963 62.300 0.092 0.000 1.045 240 V CB -0.389 31.545 31.823 0.185 0.000 0.681 240 V HN 0.111 nan 8.190 nan 0.000 0.459 241 K N 0.713 120.979 120.400 -0.223 0.000 2.057 241 K HA -0.069 4.251 4.320 0.000 0.000 0.207 241 K C 0.310 176.404 176.600 -0.842 0.000 1.049 241 K CA 1.533 57.360 56.287 -0.766 0.000 0.931 241 K CB -0.177 31.716 32.500 -1.011 0.000 0.714 241 K HN 0.412 nan 8.250 nan 0.000 0.440 242 F N 2.440 122.368 119.950 -0.036 0.000 2.449 242 F HA 0.339 4.866 4.527 0.000 0.000 0.344 242 F C -2.250 173.553 175.800 0.005 0.000 1.180 242 F CA -3.056 54.934 58.000 -0.017 0.000 1.209 242 F CB 0.843 39.867 39.000 0.041 0.000 1.440 242 F HN -0.081 nan 8.300 nan 0.000 0.526 243 P HA 0.066 nan 4.420 nan 0.000 0.260 243 P C 0.950 178.282 177.300 0.054 0.000 1.172 243 P CA 1.309 64.435 63.100 0.044 0.000 0.760 243 P CB 0.950 32.643 31.700 -0.011 0.000 0.773 244 G N 3.474 112.292 108.800 0.030 0.000 2.213 244 G HA2 -0.311 3.649 3.960 0.000 0.000 0.226 244 G HA3 -0.311 3.649 3.960 0.000 0.000 0.226 244 G C 0.817 175.710 174.900 -0.012 0.000 0.992 244 G CA 0.132 45.231 45.100 -0.001 0.000 0.632 244 G HN 0.533 nan 8.290 nan 0.000 0.511 245 I N 1.012 121.606 120.570 0.040 0.000 2.454 245 I HA -0.020 4.150 4.170 0.000 0.000 0.254 245 I C 2.396 178.466 176.117 -0.078 0.000 1.156 245 I CA 2.212 63.534 61.300 0.036 0.000 1.433 245 I CB -0.021 38.083 38.000 0.173 0.000 1.082 245 I HN 0.507 nan 8.210 nan 0.000 0.432 246 E N 0.152 120.203 120.200 -0.248 0.000 2.110 246 E HA -0.276 4.074 4.350 0.000 0.000 0.193 246 E C 1.922 178.332 176.600 -0.316 0.000 0.988 246 E CA 1.999 58.038 56.400 -0.602 0.000 0.804 246 E CB -0.035 29.111 29.700 -0.924 0.000 0.745 246 E HN 0.612 nan 8.360 nan 0.000 0.458 247 T N -1.703 112.734 114.554 -0.195 0.000 3.067 247 T HA 0.057 4.407 4.350 0.000 0.000 0.261 247 T C 1.848 176.488 174.700 -0.100 0.000 1.110 247 T CA 0.270 62.291 62.100 -0.131 0.000 1.113 247 T CB -0.048 68.763 68.868 -0.096 0.000 0.917 247 T HN 0.127 nan 8.240 nan 0.000 0.499 248 L N -0.110 121.059 121.223 -0.091 0.000 2.307 248 L HA 0.398 4.738 4.340 0.000 0.000 0.211 248 L C 0.971 177.789 176.870 -0.086 0.000 1.099 248 L CA -0.015 54.780 54.840 -0.076 0.000 0.816 248 L CB -0.285 41.739 42.059 -0.058 0.000 0.952 248 L HN 0.216 nan 8.230 nan 0.000 0.455 249 L N 2.587 123.758 121.223 -0.087 0.000 2.453 249 L HA 0.120 4.460 4.340 0.000 0.000 0.272 249 L C -1.764 175.039 176.870 -0.112 0.000 1.182 249 L CA -1.558 53.229 54.840 -0.088 0.000 0.858 249 L CB 0.290 42.327 42.059 -0.037 0.000 1.120 249 L HN -0.123 nan 8.230 nan 0.000 0.474 250 P HA 0.102 nan 4.420 nan 0.000 0.271 250 P C -2.197 175.009 177.300 -0.156 0.000 1.218 250 P CA -1.482 61.509 63.100 -0.181 0.000 0.780 250 P CB 0.335 31.865 31.700 -0.283 0.000 0.901 251 P HA -0.206 nan 4.420 nan 0.000 0.217 251 P C 0.914 178.169 177.300 -0.074 0.000 1.148 251 P CA 1.668 64.723 63.100 -0.075 0.000 0.828 251 P CB -0.311 31.355 31.700 -0.057 0.000 0.783 252 N N 0.254 118.870 118.700 -0.139 0.000 2.515 252 N HA -0.002 4.738 4.740 0.000 0.000 0.185 252 N C 1.355 176.794 175.510 -0.120 0.000 1.109 252 N CA 1.031 54.013 53.050 -0.113 0.000 0.903 252 N CB -1.099 37.310 38.487 -0.130 0.000 0.969 252 N HN 0.102 nan 8.380 nan 0.000 0.450 253 A N -0.550 122.161 122.820 -0.181 0.000 2.348 253 A HA 0.212 4.532 4.320 0.000 0.000 0.224 253 A C 0.403 178.014 177.584 0.045 0.000 1.227 253 A CA -0.206 51.788 52.037 -0.073 0.000 0.885 253 A CB 0.059 18.956 19.000 -0.171 0.000 0.933 253 A HN 0.181 nan 8.150 nan 0.000 0.506 254 K N -1.066 119.361 120.400 0.045 0.000 2.123 254 K HA 0.502 4.822 4.320 0.000 0.000 0.259 254 K C 0.828 177.491 176.600 0.105 0.000 0.960 254 K CA 0.061 56.413 56.287 0.108 0.000 0.872 254 K CB 1.224 33.789 32.500 0.108 0.000 1.079 254 K HN 0.410 nan 8.250 nan 0.000 0.440 255 G N 1.676 110.548 108.800 0.121 0.000 2.225 255 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 255 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 255 G C -0.191 174.756 174.900 0.078 0.000 1.024 255 G CA 0.205 45.359 45.100 0.090 0.000 0.784 255 G HN 0.590 nan 8.290 nan 0.000 0.507 256 Q N -0.372 119.483 119.800 0.092 0.000 2.394 256 Q HA 0.377 4.717 4.340 0.000 0.000 0.248 256 Q C 0.703 176.747 176.000 0.074 0.000 0.992 256 Q CA 0.083 55.941 55.803 0.090 0.000 0.888 256 Q CB 0.603 29.411 28.738 0.116 0.000 1.257 256 Q HN 0.375 nan 8.270 nan 0.000 0.462 257 N N 2.294 121.030 118.700 0.061 0.000 2.646 257 N HA 0.136 4.876 4.740 0.000 0.000 0.296 257 N C -1.302 174.231 175.510 0.039 0.000 1.886 257 N CA -0.046 53.032 53.050 0.047 0.000 0.855 257 N CB 0.585 39.094 38.487 0.037 0.000 1.336 257 N HN 0.428 nan 8.380 nan 0.000 0.496 258 I N 2.043 122.640 120.570 0.045 0.000 2.312 258 I HA 0.326 4.496 4.170 0.000 0.000 0.291 258 I C 0.002 176.135 176.117 0.028 0.000 1.031 258 I CA 0.025 61.344 61.300 0.032 0.000 1.293 258 I CB 0.639 38.658 38.000 0.030 0.000 1.403 258 I HN 0.088 nan 8.210 nan 0.000 0.484 259 T N 3.475 118.037 114.554 0.013 0.000 3.105 259 T HA 0.164 4.514 4.350 0.000 0.000 0.321 259 T C -0.276 174.423 174.700 -0.003 0.000 1.135 259 T CA -0.583 61.514 62.100 -0.005 0.000 1.053 259 T CB 1.903 70.756 68.868 -0.025 0.000 1.133 259 T HN 0.478 nan 8.240 nan 0.000 0.463 260 S N 2.424 118.118 115.700 -0.009 0.000 2.434 260 S HA 0.527 4.998 4.470 0.000 0.000 0.318 260 S C -0.285 174.263 174.600 -0.086 0.000 1.062 260 S CA -0.378 57.862 58.200 0.067 0.000 1.116 260 S CB -0.168 63.092 63.200 0.101 0.000 0.977 260 S HN 0.657 nan 8.310 nan 0.000 0.480 261 T N 5.720 120.205 114.554 -0.114 0.000 2.797 261 T HA 0.393 4.743 4.350 0.000 0.000 0.279 261 T C -0.630 173.793 174.700 -0.462 0.000 0.991 261 T CA -0.466 61.436 62.100 -0.329 0.000 0.979 261 T CB 1.088 69.805 68.868 -0.251 0.000 0.943 261 T HN 0.542 nan 8.240 nan 0.000 0.444 262 L N 3.790 124.641 121.223 -0.619 0.000 2.261 262 L HA 0.434 4.774 4.340 0.000 0.000 0.289 262 L C 0.160 176.689 176.870 -0.567 0.000 1.059 262 L CA -0.150 54.306 54.840 -0.640 0.000 0.816 262 L CB 0.427 42.169 42.059 -0.529 0.000 1.191 262 L HN 0.648 nan 8.230 nan 0.000 0.431 263 E N 5.768 125.654 120.200 -0.524 0.000 2.113 263 E HA 0.309 4.659 4.350 0.000 0.000 0.273 263 E C -1.143 175.245 176.600 -0.352 0.000 0.924 263 E CA -0.781 55.374 56.400 -0.408 0.000 0.764 263 E CB 0.883 30.410 29.700 -0.288 0.000 1.104 263 E HN 0.511 nan 8.360 nan 0.000 0.406 264 I N 5.086 125.428 120.570 -0.379 0.000 2.304 264 I HA 0.290 4.460 4.170 0.000 0.000 0.291 264 I C 0.234 176.304 176.117 -0.078 0.000 1.018 264 I CA -0.267 60.921 61.300 -0.188 0.000 1.260 264 I CB 0.852 38.706 38.000 -0.245 0.000 1.390 264 I HN 0.565 nan 8.210 nan 0.000 0.475 265 R N 5.807 126.310 120.500 0.004 0.000 2.387 265 R HA 0.316 4.657 4.340 0.000 0.000 0.314 265 R C -0.222 176.114 176.300 0.061 0.000 0.958 265 R CA -0.284 55.825 56.100 0.015 0.000 0.846 265 R CB 0.731 31.029 30.300 -0.003 0.000 1.147 265 R HN 0.642 nan 8.270 nan 0.000 0.447 266 E N 1.391 121.631 120.200 0.065 0.000 2.269 266 E HA -0.262 4.089 4.350 0.000 0.000 0.223 266 E C -0.972 175.704 176.600 0.128 0.000 1.244 266 E CA 0.530 56.987 56.400 0.094 0.000 0.713 266 E CB -1.354 28.392 29.700 0.077 0.000 1.178 266 E HN 0.499 nan 8.360 nan 0.000 0.370 267 C N -0.001 119.389 119.300 0.151 0.000 2.470 267 C HA 0.755 5.215 4.460 0.000 0.000 0.341 267 C C 0.557 175.677 174.990 0.217 0.000 1.190 267 C CA -0.695 58.425 59.018 0.170 0.000 1.904 267 C CB 0.900 28.739 27.740 0.165 0.000 2.354 267 C HN 0.353 nan 8.230 nan 0.000 0.509 268 I N 1.301 122.001 120.570 0.218 0.000 2.545 268 I HA 0.515 4.685 4.170 0.000 0.000 0.292 268 I C 0.794 177.053 176.117 0.237 0.000 1.040 268 I CA 0.079 61.548 61.300 0.280 0.000 1.068 268 I CB 1.619 39.791 38.000 0.287 0.000 1.251 268 I HN 0.973 nan 8.210 nan 0.000 0.424 269 G N 4.370 113.343 108.800 0.287 0.000 2.272 269 G HA2 -0.166 3.795 3.960 0.000 0.000 0.280 269 G HA3 -0.166 3.795 3.960 0.000 0.000 0.280 269 G C -0.410 174.597 174.900 0.178 0.000 1.067 269 G CA -0.219 45.012 45.100 0.219 0.000 0.902 269 G HN 0.402 nan 8.290 nan 0.000 0.500 270 V N -0.094 119.947 119.914 0.211 0.000 2.459 270 V HA 0.597 4.717 4.120 0.000 0.000 0.295 270 V C 0.235 176.483 176.094 0.256 0.000 1.029 270 V CA -0.679 61.746 62.300 0.208 0.000 0.874 270 V CB 1.862 33.819 31.823 0.223 0.000 0.985 270 V HN 0.428 nan 8.190 nan 0.000 0.438 271 E N 2.834 123.182 120.200 0.246 0.000 2.199 271 E HA 0.617 4.968 4.350 0.000 0.000 0.269 271 E C -1.514 175.297 176.600 0.351 0.000 0.899 271 E CA -0.709 55.865 56.400 0.290 0.000 0.772 271 E CB 2.774 32.687 29.700 0.356 0.000 1.155 271 E HN 0.408 nan 8.360 nan 0.000 0.408 272 V N 3.832 123.923 119.914 0.296 0.000 2.357 272 V HA 0.241 4.362 4.120 0.000 0.000 0.284 272 V C -0.446 175.714 176.094 0.109 0.000 1.018 272 V CA -0.607 61.837 62.300 0.240 0.000 0.841 272 V CB 0.922 32.876 31.823 0.219 0.000 0.991 272 V HN 0.638 nan 8.190 nan 0.000 0.437 273 H N 4.844 123.940 119.070 0.043 0.000 2.495 273 H HA 0.491 5.047 4.556 0.000 0.000 0.348 273 H C 0.125 175.459 175.328 0.010 0.000 1.113 273 H CA -0.811 55.252 56.048 0.025 0.000 1.195 273 H CB 1.432 31.215 29.762 0.035 0.000 1.521 273 H HN 0.554 nan 8.280 nan 0.000 0.509 274 R N 0.166 120.715 120.500 0.082 0.000 3.416 274 R HA -0.167 4.173 4.340 0.000 0.000 0.263 274 R C -0.193 176.127 176.300 0.033 0.000 1.053 274 R CA 0.321 56.458 56.100 0.060 0.000 0.705 274 R CB -1.544 28.815 30.300 0.097 0.000 1.124 274 R HN 0.610 nan 8.270 nan 0.000 0.444 275 A N 0.490 123.268 122.820 -0.070 0.000 2.371 275 A HA 0.601 4.921 4.320 0.000 0.000 0.257 275 A C 0.534 178.073 177.584 -0.074 0.000 1.089 275 A CA 0.386 52.341 52.037 -0.137 0.000 0.794 275 A CB 1.374 20.005 19.000 -0.615 0.000 1.029 275 A HN 0.315 nan 8.150 nan 0.000 0.488 276 S N -0.741 114.986 115.700 0.045 0.000 2.819 276 S HA 0.897 5.367 4.470 0.000 0.000 0.299 276 S C -0.251 174.154 174.600 -0.325 0.000 1.192 276 S CA 0.297 58.488 58.200 -0.015 0.000 0.847 276 S CB 1.479 64.747 63.200 0.114 0.000 1.224 276 S HN 2.498 nan 8.310 nan 0.000 0.537 277 G N -0.015 108.324 108.800 -0.768 0.000 2.359 277 G HA2 0.356 4.316 3.960 0.000 0.000 0.293 277 G HA3 0.356 4.316 3.960 0.000 0.000 0.293 277 G C -2.539 172.076 174.900 -0.476 0.000 1.300 277 G CA -0.736 43.657 45.100 -1.178 0.000 0.888 277 G HN 0.816 nan 8.290 nan 0.000 0.541 278 L N 0.594 121.670 121.223 -0.246 0.000 2.406 278 L HA 0.543 4.884 4.340 0.000 0.000 0.272 278 L C 0.609 177.490 176.870 0.018 0.000 0.980 278 L CA -0.868 53.978 54.840 0.009 0.000 0.831 278 L CB 1.821 43.959 42.059 0.131 0.000 1.253 278 L HN 0.711 nan 8.230 nan 0.000 0.406 279 M N 0.995 120.623 119.600 0.047 0.000 2.461 279 M HA -0.184 4.296 4.480 0.000 0.000 0.203 279 M C -0.020 176.276 176.300 -0.006 0.000 0.428 279 M CA 0.739 56.064 55.300 0.042 0.000 0.509 279 M CB -1.865 30.757 32.600 0.036 0.000 1.851 279 M HN 0.718 nan 8.290 nan 0.000 0.834 280 A N -0.112 122.690 122.820 -0.031 0.000 2.304 280 A HA 0.861 5.182 4.320 0.000 0.000 0.301 280 A C 0.781 178.251 177.584 -0.191 0.000 1.132 280 A CA 0.346 52.294 52.037 -0.148 0.000 0.819 280 A CB 1.121 20.036 19.000 -0.142 0.000 1.094 280 A HN 0.794 nan 8.150 nan 0.000 0.492 281 G N -0.388 108.129 108.800 -0.472 0.000 2.659 281 G HA2 0.637 4.597 3.960 0.000 0.000 0.296 281 G HA3 0.637 4.597 3.960 0.000 0.000 0.296 281 G C -1.532 172.836 174.900 -0.888 0.000 1.369 281 G CA -0.437 44.417 45.100 -0.410 0.000 0.937 281 G HN 0.434 nan 8.290 nan 0.000 0.485 282 F N 0.740 120.588 119.950 -0.170 0.000 2.539 282 F HA 0.514 5.041 4.527 0.000 0.000 0.328 282 F C -0.396 175.191 175.800 -0.355 0.000 1.148 282 F CA -0.817 57.013 58.000 -0.283 0.000 0.940 282 F CB 2.444 41.320 39.000 -0.206 0.000 1.194 282 F HN 0.380 nan 8.300 nan 0.000 0.438 283 L N 4.684 125.678 121.223 -0.382 0.000 2.343 283 L HA 0.658 4.998 4.340 0.000 0.000 0.278 283 L C -1.728 174.843 176.870 -0.499 0.000 0.996 283 L CA -0.519 54.106 54.840 -0.359 0.000 0.831 283 L CB 0.560 42.453 42.059 -0.277 0.000 1.232 283 L HN 0.358 nan 8.230 nan 0.000 0.413 284 F N 4.742 124.480 119.950 -0.354 0.000 2.334 284 F HA 0.522 5.049 4.527 0.000 0.000 0.367 284 F C 0.481 176.177 175.800 -0.173 0.000 1.115 284 F CA -0.372 57.479 58.000 -0.248 0.000 1.116 284 F CB 0.886 39.702 39.000 -0.306 0.000 1.230 284 F HN 0.440 nan 8.300 nan 0.000 0.484 285 R N 2.002 122.492 120.500 -0.017 0.000 2.265 285 R HA 0.513 4.853 4.340 0.000 0.000 0.328 285 R C 0.765 177.054 176.300 -0.018 0.000 0.969 285 R CA 0.016 56.090 56.100 -0.044 0.000 0.832 285 R CB 0.890 31.141 30.300 -0.081 0.000 1.139 285 R HN 0.883 nan 8.270 nan 0.000 0.457 286 G N 3.010 111.783 108.800 -0.045 0.000 2.221 286 G HA2 -0.282 3.678 3.960 0.000 0.000 0.265 286 G HA3 -0.282 3.678 3.960 0.000 0.000 0.265 286 G C -0.090 174.758 174.900 -0.086 0.000 1.041 286 G CA 0.207 45.273 45.100 -0.056 0.000 0.807 286 G HN 0.621 nan 8.290 nan 0.000 0.502 287 C N -0.814 118.416 119.300 -0.117 0.000 2.335 287 C HA 0.881 5.341 4.460 0.000 0.000 0.363 287 C C 0.350 175.070 174.990 -0.449 0.000 1.198 287 C CA -0.568 58.409 59.018 -0.067 0.000 2.279 287 C CB 1.143 29.004 27.740 0.201 0.000 2.334 287 C HN 0.615 nan 8.230 nan 0.000 0.559 288 H N -1.313 117.787 119.070 0.051 0.000 2.894 288 H HA 0.464 5.020 4.556 0.000 0.000 0.367 288 H C -0.335 174.952 175.328 -0.068 0.000 1.144 288 H CA -0.681 55.260 56.048 -0.179 0.000 1.180 288 H CB 0.578 30.232 29.762 -0.179 0.000 1.758 288 H HN 0.637 nan 8.280 nan 0.000 0.541 289 F N -0.910 119.113 119.950 0.121 0.000 3.091 289 F HA -0.292 4.235 4.527 0.000 0.000 0.288 289 F C -0.322 175.530 175.800 0.086 0.000 0.907 289 F CA 0.016 58.074 58.000 0.097 0.000 1.028 289 F CB -1.939 37.126 39.000 0.109 0.000 1.022 289 F HN 0.353 nan 8.300 nan 0.000 0.665 290 C N 0.733 120.084 119.300 0.084 0.000 2.397 290 C HA 0.768 5.228 4.460 0.000 0.000 0.343 290 C C 0.389 175.363 174.990 -0.027 0.000 1.188 290 C CA -0.996 58.072 59.018 0.084 0.000 1.992 290 C CB 1.897 29.709 27.740 0.120 0.000 2.358 290 C HN 0.294 nan 8.230 nan 0.000 0.518 291 K N 1.463 121.869 120.400 0.009 0.000 2.469 291 K HA 0.587 4.907 4.320 0.000 0.000 0.254 291 K C -1.214 175.376 176.600 -0.016 0.000 0.939 291 K CA -0.696 55.593 56.287 0.004 0.000 0.812 291 K CB 1.978 34.484 32.500 0.010 0.000 1.301 291 K HN 0.454 nan 8.250 nan 0.000 0.433 292 M N 3.078 122.677 119.600 -0.002 0.000 2.044 292 M HA 0.248 4.729 4.480 0.000 0.000 0.333 292 M C -1.716 174.527 176.300 -0.096 0.000 1.004 292 M CA -0.601 54.689 55.300 -0.017 0.000 0.954 292 M CB 1.044 33.642 32.600 -0.004 0.000 1.468 292 M HN 0.327 nan 8.290 nan 0.000 0.414 293 V N 5.071 124.847 119.914 -0.230 0.000 2.459 293 V HA 0.398 4.518 4.120 0.000 0.000 0.295 293 V C -0.221 175.770 176.094 -0.172 0.000 1.029 293 V CA -0.633 61.495 62.300 -0.287 0.000 0.874 293 V CB 1.612 33.033 31.823 -0.671 0.000 0.985 293 V HN 0.882 nan 8.190 nan 0.000 0.438 294 D N 2.273 122.645 120.400 -0.047 0.000 2.686 294 D HA -0.180 4.460 4.640 0.000 0.000 0.235 294 D C 0.641 176.953 176.300 0.019 0.000 1.160 294 D CA 1.180 55.191 54.000 0.018 0.000 0.645 294 D CB -0.637 40.183 40.800 0.033 0.000 1.039 294 D HN 0.994 nan 8.370 nan 0.000 0.423 295 A N 0.897 123.732 122.820 0.024 0.000 2.561 295 A HA 0.029 4.349 4.320 0.000 0.000 0.251 295 A C 1.036 178.640 177.584 0.034 0.000 1.062 295 A CA 0.196 52.230 52.037 -0.006 0.000 0.761 295 A CB 0.145 19.166 19.000 0.036 0.000 0.986 295 A HN 0.241 nan 8.150 nan 0.000 0.510 296 N N 2.723 121.435 118.700 0.021 0.000 3.259 296 N HA -0.031 4.709 4.740 0.000 0.000 0.308 296 N C 0.358 175.906 175.510 0.064 0.000 1.334 296 N CA 0.413 53.495 53.050 0.052 0.000 1.202 296 N CB -1.102 37.428 38.487 0.072 0.000 1.485 296 N HN 0.781 nan 8.380 nan 0.000 0.549 297 N N 0.138 118.873 118.700 0.058 0.000 2.714 297 N HA -0.132 4.608 4.740 0.000 0.000 0.253 297 N C -2.360 173.203 175.510 0.090 0.000 1.024 297 N CA -0.232 52.857 53.050 0.065 0.000 0.726 297 N CB -0.037 38.481 38.487 0.052 0.000 0.908 297 N HN 0.366 nan 8.380 nan 0.000 0.542 298 P HA 0.030 nan 4.420 nan 0.000 0.271 298 P C -0.458 176.930 177.300 0.148 0.000 1.218 298 P CA 0.059 63.222 63.100 0.105 0.000 0.780 298 P CB 1.445 33.265 31.700 0.201 0.000 0.901 299 S N 1.816 117.609 115.700 0.155 0.000 2.430 299 S HA 0.489 4.959 4.470 0.000 0.000 0.289 299 S C 0.668 175.393 174.600 0.208 0.000 1.143 299 S CA -0.548 57.807 58.200 0.260 0.000 1.067 299 S CB -0.359 63.029 63.200 0.314 0.000 0.964 299 S HN 0.590 nan 8.310 nan 0.000 0.485 300 G N 3.242 112.182 108.800 0.233 0.000 2.636 300 G HA2 0.507 4.468 3.960 0.000 0.000 0.246 300 G HA3 0.507 4.468 3.960 0.000 0.000 0.246 300 G C 0.530 175.521 174.900 0.152 0.000 1.216 300 G CA -0.132 45.072 45.100 0.173 0.000 0.854 300 G HN 0.897 nan 8.290 nan 0.000 0.572 301 G N -0.580 108.278 108.800 0.097 0.000 3.039 301 G HA2 0.404 4.364 3.960 0.000 0.000 0.159 301 G HA3 0.404 4.364 3.960 0.000 0.000 0.159 301 G C 1.086 176.043 174.900 0.095 0.000 1.284 301 G CA 0.285 45.436 45.100 0.085 0.000 0.996 301 G HN 0.653 nan 8.290 nan 0.000 0.592 302 K N -0.193 120.250 120.400 0.073 0.000 2.103 302 K HA 0.021 4.341 4.320 0.000 0.000 0.204 302 K C 0.449 177.079 176.600 0.050 0.000 1.052 302 K CA 1.136 57.468 56.287 0.074 0.000 0.945 302 K CB -0.178 32.359 32.500 0.062 0.000 0.722 302 K HN 0.325 nan 8.250 nan 0.000 0.443 303 D N -0.157 120.260 120.400 0.027 0.000 2.466 303 D HA 0.229 4.869 4.640 0.000 0.000 0.262 303 D C -0.053 176.261 176.300 0.023 0.000 1.177 303 D CA 0.080 54.090 54.000 0.016 0.000 1.035 303 D CB 0.520 41.308 40.800 -0.020 0.000 1.105 303 D HN 0.305 nan 8.370 nan 0.000 0.551 304 G N -0.092 108.724 108.800 0.027 0.000 2.484 304 G HA2 0.125 4.085 3.960 0.000 0.000 0.235 304 G HA3 0.125 4.085 3.960 0.000 0.000 0.235 304 G C 1.301 176.220 174.900 0.032 0.000 1.282 304 G CA -0.290 44.834 45.100 0.040 0.000 0.857 304 G HN 0.432 nan 8.290 nan 0.000 0.571 305 I N 0.924 121.540 120.570 0.076 0.000 2.286 305 I HA 0.034 4.204 4.170 0.000 0.000 0.245 305 I C 0.654 176.866 176.117 0.158 0.000 1.104 305 I CA 1.145 62.525 61.300 0.134 0.000 1.397 305 I CB -0.162 37.953 38.000 0.192 0.000 1.072 305 I HN 0.261 nan 8.210 nan 0.000 0.417 306 I N 0.438 121.044 120.570 0.059 0.000 2.468 306 I HA 0.253 4.423 4.170 0.000 0.000 0.285 306 I C -0.915 175.093 176.117 -0.183 0.000 1.039 306 I CA -0.135 61.142 61.300 -0.038 0.000 1.074 306 I CB 1.933 39.875 38.000 -0.096 0.000 1.228 306 I HN -0.148 nan 8.210 nan 0.000 0.436 307 T N 5.751 120.148 114.554 -0.261 0.000 2.848 307 T HA 0.538 4.888 4.350 0.000 0.000 0.285 307 T C -0.735 173.689 174.700 -0.460 0.000 0.995 307 T CA -0.394 61.519 62.100 -0.311 0.000 0.970 307 T CB 1.016 69.759 68.868 -0.208 0.000 0.976 307 T HN 0.124 nan 8.240 nan 0.000 0.441 308 F N 2.410 122.165 119.950 -0.324 0.000 2.325 308 F HA 0.375 4.902 4.527 0.000 0.000 0.369 308 F C 0.689 176.373 175.800 -0.195 0.000 1.095 308 F CA -0.730 57.121 58.000 -0.248 0.000 1.082 308 F CB 1.089 39.853 39.000 -0.394 0.000 1.289 308 F HN 0.451 nan 8.300 nan 0.000 0.462 309 E N 3.116 123.290 120.200 -0.043 0.000 2.145 309 E HA 0.329 4.679 4.350 0.000 0.000 0.270 309 E C -0.970 175.569 176.600 -0.102 0.000 0.906 309 E CA -0.515 55.808 56.400 -0.128 0.000 0.761 309 E CB 0.794 30.372 29.700 -0.204 0.000 1.116 309 E HN 0.607 nan 8.360 nan 0.000 0.408 310 N N 4.653 123.280 118.700 -0.123 0.000 2.642 310 N HA 0.190 4.930 4.740 0.000 0.000 0.308 310 N C 0.441 175.833 175.510 -0.197 0.000 1.914 310 N CA -0.079 52.889 53.050 -0.136 0.000 0.893 310 N CB 0.681 39.100 38.487 -0.113 0.000 1.322 310 N HN 0.444 nan 8.380 nan 0.000 0.490 311 L N -0.946 120.163 121.223 -0.190 0.000 2.291 311 L HA 0.096 4.436 4.340 0.000 0.000 0.214 311 L C 0.180 176.949 176.870 -0.168 0.000 1.120 311 L CA 0.907 55.624 54.840 -0.206 0.000 0.799 311 L CB 0.014 41.966 42.059 -0.178 0.000 0.925 311 L HN 0.145 nan 8.230 nan 0.000 0.446 312 S N -1.289 114.341 115.700 -0.118 0.000 2.568 312 S HA 0.729 5.200 4.470 0.000 0.000 0.302 312 S C 0.301 174.879 174.600 -0.036 0.000 1.082 312 S CA -0.117 58.040 58.200 -0.073 0.000 1.009 312 S CB 2.021 65.193 63.200 -0.047 0.000 1.069 312 S HN 0.453 nan 8.310 nan 0.000 0.500 313 G N 2.429 111.224 108.800 -0.009 0.000 2.542 313 G HA2 -0.157 3.804 3.960 0.000 0.000 0.235 313 G HA3 -0.157 3.804 3.960 0.000 0.000 0.235 313 G C -1.256 173.678 174.900 0.058 0.000 1.286 313 G CA -0.425 44.701 45.100 0.043 0.000 0.904 313 G HN 0.660 nan 8.290 nan 0.000 0.577 314 D N -0.147 120.331 120.400 0.130 0.000 2.358 314 D HA 0.374 5.014 4.640 0.000 0.000 0.244 314 D C 0.393 176.855 176.300 0.269 0.000 1.163 314 D CA 0.062 54.172 54.000 0.182 0.000 0.945 314 D CB 0.260 41.115 40.800 0.092 0.000 1.152 314 D HN 0.405 nan 8.370 nan 0.000 0.451 315 W N 0.575 121.927 121.300 0.086 0.000 2.223 315 W HA 0.295 4.955 4.660 0.000 0.000 0.334 315 W C 1.324 177.927 176.519 0.141 0.000 1.334 315 W CA -0.064 57.327 57.345 0.077 0.000 1.246 315 W CB 0.225 29.699 29.460 0.023 0.000 1.184 315 W HN 0.231 nan 8.180 nan 0.000 0.563 316 G N 3.073 112.014 108.800 0.235 0.000 2.380 316 G HA2 0.300 4.260 3.960 0.000 0.000 0.242 316 G HA3 0.300 4.260 3.960 0.000 0.000 0.242 316 G C -0.873 174.058 174.900 0.052 0.000 1.298 316 G CA -0.314 44.811 45.100 0.042 0.000 0.878 316 G HN 0.440 nan 8.290 nan 0.000 0.542 317 K N 0.732 121.099 120.400 -0.056 0.000 2.527 317 K HA 0.532 4.852 4.320 0.000 0.000 0.260 317 K C 0.569 176.751 176.600 -0.696 0.000 0.937 317 K CA -0.165 55.944 56.287 -0.296 0.000 0.826 317 K CB 1.446 33.811 32.500 -0.224 0.000 1.359 317 K HN 1.256 nan 8.250 nan 0.000 0.434 318 G N 1.725 110.187 108.800 -0.563 0.000 2.148 318 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 318 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 318 G C -0.772 173.911 174.900 -0.362 0.000 0.981 318 G CA 0.387 45.250 45.100 -0.396 0.000 0.670 318 G HN 0.691 nan 8.290 nan 0.000 0.528 319 N N -0.096 118.224 118.700 -0.634 0.000 2.419 319 N HA 0.626 5.366 4.740 0.000 0.000 0.264 319 N C -0.751 174.201 175.510 -0.931 0.000 1.031 319 N CA -0.293 52.224 53.050 -0.888 0.000 0.951 319 N CB 0.678 38.373 38.487 -1.320 0.000 1.101 319 N HN 0.336 nan 8.380 nan 0.000 0.488 320 Y N 0.176 120.104 120.300 -0.620 0.000 2.576 320 Y HA 0.501 5.051 4.550 0.000 0.000 0.346 320 Y C -0.406 175.428 175.900 -0.110 0.000 1.018 320 Y CA -1.153 56.780 58.100 -0.279 0.000 1.050 320 Y CB 1.547 39.910 38.460 -0.161 0.000 1.280 320 Y HN 0.094 nan 8.280 nan 0.000 0.474 321 V N 4.597 124.620 119.914 0.182 0.000 2.350 321 V HA 0.374 4.494 4.120 0.000 0.000 0.285 321 V C -0.809 175.326 176.094 0.067 0.000 1.014 321 V CA -0.573 61.759 62.300 0.052 0.000 0.831 321 V CB 0.934 32.665 31.823 -0.154 0.000 1.000 321 V HN 0.446 nan 8.190 nan 0.000 0.433 322 I N 4.502 125.096 120.570 0.039 0.000 2.382 322 I HA 0.702 4.872 4.170 0.000 0.000 0.286 322 I C 0.816 176.976 176.117 0.071 0.000 1.002 322 I CA 0.172 61.495 61.300 0.038 0.000 1.135 322 I CB 0.729 38.698 38.000 -0.052 0.000 1.288 322 I HN 0.826 nan 8.210 nan 0.000 0.448 323 G N 4.666 113.552 108.800 0.143 0.000 2.697 323 G HA2 0.219 4.179 3.960 0.000 0.000 0.240 323 G HA3 0.219 4.179 3.960 0.000 0.000 0.240 323 G C 0.281 175.323 174.900 0.237 0.000 1.346 323 G CA 0.179 45.374 45.100 0.158 0.000 0.887 323 G HN 1.679 nan 8.290 nan 0.000 0.569 324 G N -1.252 107.642 108.800 0.157 0.000 2.750 324 G HA2 0.396 4.356 3.960 0.000 0.000 0.228 324 G HA3 0.396 4.356 3.960 0.000 0.000 0.228 324 G C -0.048 174.922 174.900 0.116 0.000 1.367 324 G CA 1.319 46.507 45.100 0.148 0.000 0.871 324 G HN 2.664 nan 8.290 nan 0.000 0.560 325 R N -1.994 118.547 120.500 0.069 0.000 2.734 325 R HA 0.842 5.182 4.340 0.000 0.000 0.271 325 R C -0.410 175.907 176.300 0.028 0.000 1.021 325 R CA -0.292 55.744 56.100 -0.107 0.000 0.893 325 R CB 1.472 31.696 30.300 -0.127 0.000 1.244 325 R HN 1.593 nan 8.270 nan 0.000 0.464 326 T N -1.665 112.871 114.554 -0.031 0.000 2.896 326 T HA 0.693 5.043 4.350 0.000 0.000 0.297 326 T C -0.705 174.005 174.700 0.016 0.000 1.108 326 T CA -0.847 61.303 62.100 0.083 0.000 1.004 326 T CB 2.026 71.029 68.868 0.225 0.000 1.159 326 T HN 0.485 nan 8.240 nan 0.000 0.499 327 S N 0.596 116.311 115.700 0.026 0.000 2.541 327 S HA 0.742 5.212 4.470 0.000 0.000 0.280 327 S C -1.215 173.336 174.600 -0.080 0.000 1.112 327 S CA -0.638 57.480 58.200 -0.136 0.000 0.925 327 S CB 0.524 63.593 63.200 -0.218 0.000 1.067 327 S HN 0.935 nan 8.310 nan 0.000 0.479 328 Y N 0.485 120.845 120.300 0.100 0.000 2.910 328 Y HA -0.132 4.418 4.550 0.000 0.000 0.465 328 Y C 0.845 176.800 175.900 0.091 0.000 1.206 328 Y CA 1.174 59.345 58.100 0.118 0.000 2.474 328 Y CB -1.379 37.217 38.460 0.227 0.000 1.242 328 Y HN 1.577 nan 8.280 nan 0.000 0.634 329 G N -0.847 108.154 108.800 0.335 0.000 2.719 329 G HA2 0.055 4.015 3.960 0.000 0.000 0.686 329 G HA3 0.055 4.015 3.960 0.000 0.000 0.686 329 G C 0.177 175.127 174.900 0.084 0.000 1.201 329 G CA -0.108 45.104 45.100 0.187 0.000 0.768 329 G HN 1.054 nan 8.290 nan 0.000 0.629 330 S N -0.546 115.204 115.700 0.085 0.000 2.436 330 S HA 0.222 4.692 4.470 0.000 0.000 0.228 330 S C 1.756 176.289 174.600 -0.111 0.000 1.014 330 S CA 1.864 60.064 58.200 -0.000 0.000 0.950 330 S CB -0.168 63.129 63.200 0.161 0.000 0.784 330 S HN 1.786 nan 8.310 nan 0.000 0.504 331 V N -1.870 118.014 119.914 -0.051 0.000 4.781 331 V HA 0.587 4.707 4.120 0.000 0.000 0.288 331 V C 0.059 176.128 176.094 -0.043 0.000 1.442 331 V CA -0.988 61.268 62.300 -0.073 0.000 0.846 331 V CB 0.436 32.235 31.823 -0.040 0.000 1.330 331 V HN 0.018 nan 8.190 nan 0.000 0.450 332 S N 0.796 116.486 115.700 -0.017 0.000 2.564 332 S HA 0.274 4.744 4.470 0.000 0.000 0.278 332 S C 1.256 175.899 174.600 0.072 0.000 1.333 332 S CA 0.173 58.386 58.200 0.022 0.000 1.048 332 S CB 1.167 64.389 63.200 0.036 0.000 0.900 332 S HN 0.760 nan 8.310 nan 0.000 0.505 333 S N 1.788 117.549 115.700 0.103 0.000 2.345 333 S HA 0.104 4.574 4.470 0.000 0.000 0.220 333 S C 0.786 175.481 174.600 0.158 0.000 1.031 333 S CA 0.799 59.106 58.200 0.180 0.000 0.996 333 S CB -0.040 63.330 63.200 0.284 0.000 0.882 333 S HN 0.893 nan 8.310 nan 0.000 0.445 334 A N 1.613 124.510 122.820 0.128 0.000 2.359 334 A HA 0.670 4.990 4.320 0.000 0.000 0.303 334 A C -0.678 176.963 177.584 0.095 0.000 1.066 334 A CA -0.820 51.220 52.037 0.004 0.000 0.730 334 A CB 1.124 20.042 19.000 -0.136 0.000 1.211 334 A HN 0.369 nan 8.150 nan 0.000 0.439 335 Q N 1.138 120.936 119.800 -0.004 0.000 2.377 335 Q HA 0.794 5.134 4.340 0.000 0.000 0.279 335 Q C -1.974 173.998 176.000 -0.046 0.000 1.049 335 Q CA -0.644 55.257 55.803 0.163 0.000 0.825 335 Q CB 1.784 30.707 28.738 0.309 0.000 1.401 335 Q HN 0.444 nan 8.270 nan 0.000 0.404 336 F N 1.105 121.193 119.950 0.231 0.000 2.532 336 F HA 0.612 5.139 4.527 0.000 0.000 0.321 336 F C -0.997 174.847 175.800 0.073 0.000 1.089 336 F CA -0.890 57.206 58.000 0.161 0.000 0.926 336 F CB 1.945 41.055 39.000 0.183 0.000 1.168 336 F HN 0.406 nan 8.300 nan 0.000 0.459 337 L N 2.585 123.877 121.223 0.115 0.000 2.406 337 L HA 0.540 4.880 4.340 0.000 0.000 0.272 337 L C 0.162 177.019 176.870 -0.021 0.000 0.980 337 L CA -0.708 54.104 54.840 -0.046 0.000 0.831 337 L CB 1.868 43.717 42.059 -0.351 0.000 1.253 337 L HN 0.613 nan 8.230 nan 0.000 0.406 338 R N 1.956 122.442 120.500 -0.022 0.000 3.264 338 R HA -0.223 4.117 4.340 0.000 0.000 0.251 338 R C -0.902 175.449 176.300 0.085 0.000 0.971 338 R CA 0.328 56.285 56.100 -0.239 0.000 0.658 338 R CB -1.035 28.887 30.300 -0.631 0.000 1.095 338 R HN 0.796 nan 8.270 nan 0.000 0.443 339 N N 0.386 119.308 118.700 0.370 0.000 2.361 339 N HA 0.384 5.124 4.740 0.000 0.000 0.302 339 N C -1.286 174.503 175.510 0.465 0.000 1.074 339 N CA -0.808 52.456 53.050 0.357 0.000 0.850 339 N CB 1.434 40.046 38.487 0.210 0.000 1.228 339 N HN 0.258 nan 8.380 nan 0.000 0.491 340 N N 0.365 119.248 118.700 0.305 0.000 2.558 340 N HA 0.282 5.022 4.740 0.000 0.000 0.285 340 N C 0.192 175.685 175.510 -0.028 0.000 1.112 340 N CA -0.446 52.675 53.050 0.118 0.000 0.857 340 N CB 1.355 39.770 38.487 -0.120 0.000 1.376 340 N HN 0.651 nan 8.380 nan 0.000 0.526 341 G N 1.106 109.866 108.800 -0.065 0.000 2.848 341 G HA2 0.341 4.301 3.960 0.000 0.000 0.208 341 G HA3 0.341 4.301 3.960 0.000 0.000 0.208 341 G C 0.779 175.620 174.900 -0.098 0.000 1.152 341 G CA 0.436 45.460 45.100 -0.127 0.000 0.789 341 G HN 1.003 nan 8.290 nan 0.000 0.531 342 G N -0.740 107.982 108.800 -0.130 0.000 2.855 342 G HA2 -0.205 3.755 3.960 0.000 0.000 0.352 342 G HA3 -0.205 3.755 3.960 0.000 0.000 0.352 342 G C 0.414 175.270 174.900 -0.074 0.000 1.415 342 G CA -0.163 44.798 45.100 -0.231 0.000 0.871 342 G HN 0.112 nan 8.290 nan 0.000 0.543 343 F N 1.157 121.086 119.950 -0.035 0.000 2.250 343 F HA -0.025 4.502 4.527 0.000 0.000 0.301 343 F C 2.764 178.555 175.800 -0.016 0.000 1.077 343 F CA 1.958 59.942 58.000 -0.026 0.000 1.348 343 F CB -0.420 38.564 39.000 -0.026 0.000 1.040 343 F HN 0.685 nan 8.300 nan 0.000 0.509 344 E N 0.551 120.837 120.200 0.143 0.000 2.478 344 E HA -0.194 4.156 4.350 0.000 0.000 0.198 344 E C 0.118 176.756 176.600 0.062 0.000 1.046 344 E CA 0.315 56.770 56.400 0.092 0.000 0.870 344 E CB -0.424 29.321 29.700 0.075 0.000 0.818 344 E HN 0.213 nan 8.360 nan 0.000 0.527 345 R N 1.389 121.913 120.500 0.040 0.000 3.333 345 R HA -0.160 4.180 4.340 0.000 0.000 0.256 345 R C -0.740 175.532 176.300 -0.046 0.000 1.010 345 R CA 0.968 57.063 56.100 -0.009 0.000 0.680 345 R CB -2.882 27.423 30.300 0.008 0.000 1.102 345 R HN 0.270 nan 8.270 nan 0.000 0.440 346 D N 0.751 121.115 120.400 -0.061 0.000 2.517 346 D HA 0.465 5.105 4.640 0.000 0.000 0.220 346 D C 0.680 176.703 176.300 -0.461 0.000 1.158 346 D CA 1.307 55.269 54.000 -0.062 0.000 0.992 346 D CB 0.154 40.990 40.800 0.060 0.000 1.058 346 D HN 0.595 nan 8.370 nan 0.000 0.516 347 G N 0.220 108.454 108.800 -0.944 0.000 2.345 347 G HA2 0.536 4.496 3.960 0.000 0.000 0.310 347 G HA3 0.536 4.496 3.960 0.000 0.000 0.310 347 G C -0.181 174.090 174.900 -1.050 0.000 1.476 347 G CA -0.063 44.164 45.100 -1.455 0.000 0.978 347 G HN 0.785 nan 8.290 nan 0.000 0.656 348 G N -2.225 106.017 108.800 -0.930 0.000 2.270 348 G HA2 0.484 4.444 3.960 0.000 0.000 0.268 348 G HA3 0.484 4.444 3.960 0.000 0.000 0.268 348 G C -1.404 173.361 174.900 -0.225 0.000 1.312 348 G CA 0.476 45.082 45.100 -0.823 0.000 1.050 348 G HN 1.853 nan 8.290 nan 0.000 0.474 349 V N 0.819 120.625 119.914 -0.181 0.000 2.483 349 V HA 0.706 4.827 4.120 0.000 0.000 0.297 349 V C -0.119 176.076 176.094 0.169 0.000 1.027 349 V CA -0.401 61.984 62.300 0.142 0.000 0.855 349 V CB 1.219 33.262 31.823 0.367 0.000 0.995 349 V HN 0.692 nan 8.190 nan 0.000 0.424 350 I N 3.207 123.887 120.570 0.183 0.000 2.499 350 I HA 0.637 4.807 4.170 0.000 0.000 0.288 350 I C 0.953 177.184 176.117 0.191 0.000 1.048 350 I CA -0.548 60.850 61.300 0.163 0.000 1.062 350 I CB 2.041 40.099 38.000 0.096 0.000 1.238 350 I HN 0.796 nan 8.210 nan 0.000 0.426 351 G N 4.297 113.216 108.800 0.198 0.000 2.198 351 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 351 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 351 G C -0.342 174.710 174.900 0.254 0.000 1.025 351 G CA 0.042 45.251 45.100 0.182 0.000 0.769 351 G HN 0.498 nan 8.290 nan 0.000 0.507 352 F N 1.206 121.237 119.950 0.135 0.000 2.425 352 F HA 0.743 5.270 4.527 0.000 0.000 0.331 352 F C 0.302 176.179 175.800 0.129 0.000 1.085 352 F CA -0.431 57.647 58.000 0.130 0.000 1.028 352 F CB 1.974 41.073 39.000 0.165 0.000 1.177 352 F HN 0.002 nan 8.300 nan 0.000 0.487 353 T N 3.532 117.646 114.554 -0.734 0.000 2.841 353 T HA 0.413 4.763 4.350 0.000 0.000 0.285 353 T C -1.118 172.985 174.700 -0.995 0.000 0.991 353 T CA -0.671 61.063 62.100 -0.610 0.000 0.966 353 T CB 1.256 69.960 68.868 -0.272 0.000 0.962 353 T HN 0.605 nan 8.240 nan 0.000 0.438 354 S N 3.101 118.439 115.700 -0.603 0.000 2.473 354 S HA 0.655 5.125 4.470 0.000 0.000 0.307 354 S C -1.432 173.103 174.600 -0.108 0.000 1.094 354 S CA -0.694 57.290 58.200 -0.360 0.000 1.070 354 S CB 0.650 63.753 63.200 -0.162 0.000 1.019 354 S HN 0.702 nan 8.310 nan 0.000 0.480 355 Y N 4.261 124.443 120.300 -0.198 0.000 2.376 355 Y HA 0.579 5.129 4.550 0.000 0.000 0.340 355 Y C 0.376 176.168 175.900 -0.180 0.000 0.965 355 Y CA -0.683 57.316 58.100 -0.167 0.000 1.078 355 Y CB 1.033 39.360 38.460 -0.222 0.000 1.193 355 Y HN 0.913 nan 8.280 nan 0.000 0.452 356 R N 3.212 123.186 120.500 -0.876 0.000 3.322 356 R HA -0.206 4.134 4.340 0.000 0.000 0.253 356 R C -1.250 174.901 176.300 -0.249 0.000 0.987 356 R CA 0.675 56.325 56.100 -0.751 0.000 0.666 356 R CB -1.728 27.689 30.300 -1.471 0.000 1.072 356 R HN 0.793 nan 8.270 nan 0.000 0.447 357 A N -0.028 122.720 122.820 -0.120 0.000 2.477 357 A HA 0.459 4.779 4.320 0.000 0.000 0.246 357 A C 1.666 179.208 177.584 -0.070 0.000 1.078 357 A CA 0.214 52.219 52.037 -0.053 0.000 0.770 357 A CB 0.444 19.431 19.000 -0.022 0.000 1.011 357 A HN 0.629 nan 8.150 nan 0.000 0.494 358 G N 1.661 110.327 108.800 -0.223 0.000 2.534 358 G HA2 0.263 4.223 3.960 0.000 0.000 0.217 358 G HA3 0.263 4.223 3.960 0.000 0.000 0.217 358 G C 0.800 175.623 174.900 -0.128 0.000 1.128 358 G CA 1.210 45.980 45.100 -0.549 0.000 0.784 358 G HN 1.089 nan 8.290 nan 0.000 0.542 359 G N -0.421 108.337 108.800 -0.071 0.000 3.434 359 G HA2 0.489 4.449 3.960 0.000 0.000 0.197 359 G HA3 0.489 4.449 3.960 0.000 0.000 0.197 359 G C -0.240 174.679 174.900 0.031 0.000 1.559 359 G CA 0.140 45.195 45.100 -0.075 0.000 0.852 359 G HN 0.256 nan 8.290 nan 0.000 0.682 360 S N -0.795 114.879 115.700 -0.043 0.000 2.621 360 S HA 0.533 5.003 4.470 0.000 0.000 0.302 360 S C 1.278 175.857 174.600 -0.036 0.000 1.093 360 S CA 0.042 58.229 58.200 -0.021 0.000 1.017 360 S CB 1.535 64.701 63.200 -0.055 0.000 1.077 360 S HN 0.710 nan 8.310 nan 0.000 0.517 361 G N 0.676 109.423 108.800 -0.088 0.000 2.434 361 G HA2 0.059 4.019 3.960 0.000 0.000 0.214 361 G HA3 0.059 4.019 3.960 0.000 0.000 0.214 361 G C 0.034 174.926 174.900 -0.013 0.000 1.202 361 G CA 0.725 45.769 45.100 -0.094 0.000 0.788 361 G HN 0.530 nan 8.290 nan 0.000 0.539 362 V N 0.065 119.903 119.914 -0.127 0.000 2.588 362 V HA 0.579 4.700 4.120 0.000 0.000 0.304 362 V C -0.554 175.562 176.094 0.036 0.000 1.042 362 V CA -0.896 61.432 62.300 0.046 0.000 0.877 362 V CB 1.978 33.885 31.823 0.140 0.000 0.996 362 V HN 0.316 nan 8.190 nan 0.000 0.425 363 K N 2.713 123.193 120.400 0.133 0.000 2.513 363 K HA 0.637 4.957 4.320 0.000 0.000 0.251 363 K C -0.669 176.079 176.600 0.247 0.000 0.939 363 K CA -0.409 55.932 56.287 0.090 0.000 0.793 363 K CB 2.141 34.649 32.500 0.013 0.000 1.241 363 K HN 0.814 nan 8.250 nan 0.000 0.431 364 T N 0.457 115.095 114.554 0.140 0.000 2.749 364 T HA 0.353 4.703 4.350 0.000 0.000 0.287 364 T C -0.161 174.691 174.700 0.252 0.000 0.970 364 T CA -0.703 61.553 62.100 0.260 0.000 0.980 364 T CB 0.182 69.122 68.868 0.120 0.000 0.924 364 T HN 0.380 nan 8.240 nan 0.000 0.456 365 W N 2.428 123.774 121.300 0.078 0.000 2.148 365 W HA 0.400 5.060 4.660 0.000 0.000 0.347 365 W C 0.584 177.120 176.519 0.029 0.000 1.288 365 W CA -0.051 57.313 57.345 0.032 0.000 1.252 365 W CB 0.225 29.701 29.460 0.025 0.000 1.156 365 W HN 0.660 nan 8.180 nan 0.000 0.580 366 Q N 1.053 120.927 119.800 0.123 0.000 2.387 366 Q HA 0.672 5.012 4.340 0.000 0.000 0.273 366 Q C 0.431 176.495 176.000 0.106 0.000 1.089 366 Q CA -0.106 55.748 55.803 0.086 0.000 0.824 366 Q CB 1.966 30.707 28.738 0.006 0.000 1.367 366 Q HN 0.754 nan 8.270 nan 0.000 0.443 367 G N 0.333 109.191 108.800 0.097 0.000 2.693 367 G HA2 -0.220 3.740 3.960 0.000 0.000 0.226 367 G HA3 -0.220 3.740 3.960 0.000 0.000 0.226 367 G C -0.757 174.208 174.900 0.108 0.000 1.354 367 G CA -0.485 44.667 45.100 0.088 0.000 0.873 367 G HN 0.593 nan 8.290 nan 0.000 0.562 368 T N 0.302 114.906 114.554 0.084 0.000 2.771 368 T HA 0.521 4.871 4.350 0.000 0.000 0.291 368 T C 0.117 174.865 174.700 0.080 0.000 0.954 368 T CA -0.113 62.029 62.100 0.070 0.000 1.045 368 T CB 1.571 70.469 68.868 0.050 0.000 0.917 368 T HN 0.977 nan 8.240 nan 0.000 0.484 369 V N 3.938 123.888 119.914 0.061 0.000 2.376 369 V HA 0.669 4.789 4.120 0.000 0.000 0.287 369 V C 0.927 177.020 176.094 -0.001 0.000 1.015 369 V CA 0.413 62.744 62.300 0.052 0.000 0.834 369 V CB 0.462 32.304 31.823 0.033 0.000 1.001 369 V HN 1.240 nan 8.190 nan 0.000 0.428 370 G N 5.242 114.046 108.800 0.006 0.000 2.588 370 G HA2 -0.280 3.681 3.960 0.000 0.000 0.273 370 G HA3 -0.280 3.681 3.960 0.000 0.000 0.273 370 G C 0.859 175.757 174.900 -0.003 0.000 1.211 370 G CA 0.547 45.642 45.100 -0.008 0.000 0.958 370 G HN 1.007 nan 8.290 nan 0.000 0.543 371 S N 0.157 115.850 115.700 -0.013 0.000 2.629 371 S HA 0.560 5.030 4.470 0.000 0.000 0.236 371 S C 0.485 175.080 174.600 -0.009 0.000 1.010 371 S CA 1.428 59.625 58.200 -0.005 0.000 0.981 371 S CB -0.097 63.099 63.200 -0.007 0.000 0.919 371 S HN 1.149 nan 8.310 nan 0.000 0.514 372 T N -0.106 114.434 114.554 -0.023 0.000 2.831 372 T HA 0.470 4.820 4.350 0.000 0.000 0.287 372 T C -0.615 174.068 174.700 -0.029 0.000 1.070 372 T CA -0.276 61.802 62.100 -0.037 0.000 1.010 372 T CB 1.747 70.562 68.868 -0.088 0.000 1.264 372 T HN 0.062 nan 8.240 nan 0.000 0.532 373 T N 0.696 115.228 114.554 -0.038 0.000 2.897 373 T HA 0.377 4.727 4.350 0.000 0.000 0.294 373 T C 1.169 175.825 174.700 -0.073 0.000 1.004 373 T CA 0.222 62.324 62.100 0.004 0.000 1.106 373 T CB 0.406 69.335 68.868 0.101 0.000 0.949 373 T HN 0.656 nan 8.240 nan 0.000 0.520 374 S N 3.945 119.663 115.700 0.030 0.000 2.539 374 S HA 0.294 4.764 4.470 0.000 0.000 0.221 374 S C 0.658 175.343 174.600 0.140 0.000 0.987 374 S CA -0.682 57.541 58.200 0.038 0.000 0.929 374 S CB 0.042 63.334 63.200 0.153 0.000 0.832 374 S HN 0.718 nan 8.310 nan 0.000 0.492 375 R N 1.362 121.969 120.500 0.179 0.000 2.827 375 R HA 0.387 4.727 4.340 0.000 0.000 0.269 375 R C -0.759 175.753 176.300 0.353 0.000 1.048 375 R CA 0.181 56.424 56.100 0.238 0.000 1.173 375 R CB 0.065 30.498 30.300 0.223 0.000 1.070 375 R HN 0.395 nan 8.270 nan 0.000 0.498 376 N N -0.478 118.353 118.700 0.218 0.000 2.242 376 N HA 0.388 5.128 4.740 0.000 0.000 0.292 376 N C -1.706 173.842 175.510 0.063 0.000 1.125 376 N CA -0.589 52.654 53.050 0.321 0.000 0.783 376 N CB 1.563 40.235 38.487 0.309 0.000 1.558 376 N HN 0.357 nan 8.380 nan 0.000 0.472 377 Y N -0.157 120.299 120.300 0.259 0.000 2.581 377 Y HA 0.427 4.977 4.550 0.000 0.000 0.345 377 Y C -0.049 175.895 175.900 0.074 0.000 1.036 377 Y CA -1.000 57.125 58.100 0.043 0.000 1.042 377 Y CB 1.435 39.838 38.460 -0.096 0.000 1.289 377 Y HN 0.468 nan 8.280 nan 0.000 0.471 378 N N 0.971 119.780 118.700 0.182 0.000 2.716 378 N HA -0.200 4.540 4.740 0.000 0.000 0.250 378 N C -1.354 174.214 175.510 0.097 0.000 1.033 378 N CA 0.856 53.995 53.050 0.149 0.000 0.727 378 N CB -1.060 37.475 38.487 0.080 0.000 0.950 378 N HN 0.508 nan 8.380 nan 0.000 0.541 379 L N 0.085 121.433 121.223 0.207 0.000 2.332 379 L HA 0.378 4.718 4.340 0.000 0.000 0.269 379 L C 0.782 177.403 176.870 -0.416 0.000 1.016 379 L CA -0.771 53.888 54.840 -0.303 0.000 0.809 379 L CB 1.352 42.998 42.059 -0.687 0.000 1.280 379 L HN -0.015 nan 8.230 nan 0.000 0.447 380 Q N 0.990 120.407 119.800 -0.638 0.000 2.245 380 Q HA 0.520 4.861 4.340 0.000 0.000 0.256 380 Q C -1.669 173.830 176.000 -0.836 0.000 0.942 380 Q CA -0.315 55.214 55.803 -0.456 0.000 0.896 380 Q CB 2.159 30.779 28.738 -0.197 0.000 1.272 380 Q HN 0.338 nan 8.270 nan 0.000 0.442 381 F N 1.886 121.826 119.950 -0.016 0.000 2.810 381 F HA 0.454 4.981 4.527 0.000 0.000 0.373 381 F C -0.197 175.608 175.800 0.009 0.000 1.174 381 F CA -0.609 57.404 58.000 0.022 0.000 1.141 381 F CB 1.154 40.158 39.000 0.007 0.000 1.420 381 F HN 0.237 nan 8.300 nan 0.000 0.518 382 R N 0.802 121.388 120.500 0.143 0.000 2.808 382 R HA 0.378 4.719 4.340 0.000 0.000 0.272 382 R C -1.034 175.339 176.300 0.122 0.000 0.995 382 R CA -1.224 54.932 56.100 0.092 0.000 0.917 382 R CB 1.759 32.091 30.300 0.053 0.000 1.217 382 R HN 0.407 nan 8.270 nan 0.000 0.471 383 D N 0.384 120.835 120.400 0.084 0.000 2.701 383 D HA -0.152 4.488 4.640 0.000 0.000 0.235 383 D C -0.892 175.502 176.300 0.157 0.000 1.155 383 D CA 1.228 55.285 54.000 0.095 0.000 0.649 383 D CB -0.861 39.986 40.800 0.079 0.000 1.050 383 D HN 0.364 nan 8.370 nan 0.000 0.425 384 S N -1.099 114.734 115.700 0.222 0.000 2.600 384 S HA 0.779 5.249 4.470 0.000 0.000 0.300 384 S C 0.026 174.839 174.600 0.355 0.000 1.087 384 S CA -0.776 57.630 58.200 0.344 0.000 0.965 384 S CB 3.093 66.634 63.200 0.568 0.000 1.089 384 S HN 0.023 nan 8.310 nan 0.000 0.496 385 V N 1.851 121.927 119.914 0.270 0.000 2.709 385 V HA 0.599 4.719 4.120 0.000 0.000 0.308 385 V C -1.013 175.128 176.094 0.077 0.000 1.062 385 V CA -0.629 61.782 62.300 0.185 0.000 0.901 385 V CB 1.868 33.733 31.823 0.070 0.000 1.003 385 V HN 0.658 nan 8.190 nan 0.000 0.425 386 V N 5.989 125.944 119.914 0.068 0.000 2.483 386 V HA 0.587 4.707 4.120 0.000 0.000 0.297 386 V C -0.443 175.626 176.094 -0.043 0.000 1.027 386 V CA -0.436 61.817 62.300 -0.080 0.000 0.855 386 V CB 1.663 33.313 31.823 -0.288 0.000 0.995 386 V HN 0.810 nan 8.190 nan 0.000 0.424 387 I N 1.399 121.948 120.570 -0.035 0.000 2.509 387 I HA 0.642 4.812 4.170 0.000 0.000 0.293 387 I C -0.342 175.778 176.117 0.005 0.000 1.020 387 I CA -1.040 60.212 61.300 -0.081 0.000 1.088 387 I CB 1.530 39.548 38.000 0.030 0.000 1.267 387 I HN 0.651 nan 8.210 nan 0.000 0.430 388 Y N 2.337 122.697 120.300 0.101 0.000 3.305 388 Y HA -0.146 4.404 4.550 0.000 0.000 0.212 388 Y C -2.160 173.869 175.900 0.216 0.000 1.248 388 Y CA -0.137 58.062 58.100 0.164 0.000 1.359 388 Y CB -1.955 36.412 38.460 -0.156 0.000 1.407 388 Y HN 0.544 nan 8.280 nan 0.000 0.572 389 P HA 0.167 nan 4.420 nan 0.000 0.278 389 P C 0.966 178.350 177.300 0.140 0.000 1.238 389 P CA -0.182 62.997 63.100 0.132 0.000 0.794 389 P CB 2.054 33.776 31.700 0.037 0.000 0.955 390 V N 0.922 120.903 119.914 0.111 0.000 2.427 390 V HA -0.147 3.973 4.120 0.000 0.000 0.248 390 V C 1.383 177.284 176.094 -0.323 0.000 1.051 390 V CA 1.793 64.017 62.300 -0.127 0.000 1.048 390 V CB -0.967 30.923 31.823 0.112 0.000 0.666 390 V HN 0.581 nan 8.190 nan 0.000 0.456 391 W N -0.683 120.507 121.300 -0.184 0.000 4.170 391 W HA 0.321 4.981 4.660 0.000 0.000 0.499 391 W C 0.314 176.744 176.519 -0.148 0.000 3.125 391 W CA -0.034 57.195 57.345 -0.193 0.000 1.311 391 W CB -0.521 28.826 29.460 -0.187 0.000 2.212 391 W HN -0.041 nan 8.180 nan 0.000 0.427 392 D N -0.805 119.693 120.400 0.162 0.000 2.272 392 D HA 0.338 4.978 4.640 0.000 0.000 0.247 392 D C 1.025 177.332 176.300 0.011 0.000 0.990 392 D CA -0.191 53.846 54.000 0.061 0.000 0.931 392 D CB 1.233 42.063 40.800 0.050 0.000 1.195 392 D HN 0.250 nan 8.370 nan 0.000 0.477 393 G N -0.014 108.804 108.800 0.029 0.000 2.496 393 G HA2 -0.044 3.917 3.960 0.000 0.000 0.214 393 G HA3 -0.044 3.917 3.960 0.000 0.000 0.214 393 G C -0.041 174.703 174.900 -0.259 0.000 1.234 393 G CA 0.468 45.537 45.100 -0.051 0.000 0.807 393 G HN 0.366 nan 8.290 nan 0.000 0.543 394 F N 0.371 120.366 119.950 0.075 0.000 2.477 394 F HA 0.431 4.958 4.527 0.000 0.000 0.335 394 F C -1.017 174.677 175.800 -0.177 0.000 1.130 394 F CA -1.126 56.868 58.000 -0.010 0.000 0.948 394 F CB 2.362 41.422 39.000 0.100 0.000 1.154 394 F HN -0.039 nan 8.300 nan 0.000 0.439 395 D N 4.948 125.316 120.400 -0.053 0.000 2.464 395 D HA 0.328 4.969 4.640 0.000 0.000 0.243 395 D C -0.271 175.929 176.300 -0.167 0.000 1.104 395 D CA -0.124 53.802 54.000 -0.124 0.000 0.883 395 D CB 0.707 41.440 40.800 -0.112 0.000 1.050 395 D HN 0.545 nan 8.370 nan 0.000 0.524 396 L N 2.526 123.606 121.223 -0.238 0.000 2.872 396 L HA 0.436 4.776 4.340 0.000 0.000 0.245 396 L C 1.330 178.147 176.870 -0.089 0.000 1.211 396 L CA -0.669 54.023 54.840 -0.246 0.000 1.013 396 L CB 0.678 42.514 42.059 -0.372 0.000 1.326 396 L HN 0.290 nan 8.230 nan 0.000 0.525 397 G N -0.463 108.299 108.800 -0.063 0.000 2.572 397 G HA2 0.433 4.393 3.960 0.000 0.000 0.261 397 G HA3 0.433 4.393 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 0.445 45.550 45.100 0.008 0.000 0.870 397 G HN 0.231 nan 8.290 nan 0.000 0.548 398 A N -0.295 122.561 122.820 0.061 0.000 2.141 398 A HA 0.356 4.676 4.320 0.000 0.000 0.201 398 A C 0.536 178.159 177.584 0.066 0.000 1.344 398 A CA 0.214 52.281 52.037 0.050 0.000 0.971 398 A CB 0.588 19.575 19.000 -0.021 0.000 1.035 398 A HN 0.504 nan 8.150 nan 0.000 0.480 399 D N 0.954 121.405 120.400 0.086 0.000 2.198 399 D HA 0.483 5.123 4.640 0.000 0.000 0.247 399 D C 0.043 176.397 176.300 0.091 0.000 1.010 399 D CA 0.240 54.255 54.000 0.026 0.000 0.880 399 D CB 1.845 42.544 40.800 -0.169 0.000 1.209 399 D HN 0.320 nan 8.370 nan 0.000 0.451 408 R N 1.825 122.377 120.500 0.087 0.000 2.587 408 R HA 0.308 4.649 4.340 0.000 0.000 0.283 408 R C -2.661 173.699 176.300 0.100 0.000 1.472 408 R CA -1.405 54.759 56.100 0.107 0.000 1.578 408 R CB 1.233 31.628 30.300 0.158 0.000 1.130 408 R HN -0.024 nan 8.270 nan 0.000 0.602 409 P HA -0.052 nan 4.420 nan 0.000 0.264 409 P C 0.771 178.112 177.300 0.068 0.000 1.193 409 P CA 0.941 64.077 63.100 0.060 0.000 0.763 409 P CB 0.951 32.675 31.700 0.040 0.000 0.810 410 G N 1.296 110.138 108.800 0.070 0.000 2.184 410 G HA2 -0.195 3.765 3.960 0.000 0.000 0.264 410 G HA3 -0.195 3.765 3.960 0.000 0.000 0.264 410 G C 0.020 175.021 174.900 0.169 0.000 0.975 410 G CA 0.409 45.563 45.100 0.090 0.000 0.642 410 G HN 0.661 nan 8.290 nan 0.000 0.536 411 D N -1.770 118.718 120.400 0.147 0.000 2.798 411 D HA 0.477 5.117 4.640 0.000 0.000 0.308 411 D C -0.182 176.171 176.300 0.088 0.000 1.187 411 D CA -0.779 53.315 54.000 0.156 0.000 1.033 411 D CB 0.645 41.623 40.800 0.297 0.000 1.445 411 D HN 0.007 nan 8.370 nan 0.000 0.550 412 Y N 1.058 121.500 120.300 0.237 0.000 2.610 412 Y HA 0.149 4.700 4.550 0.000 0.000 0.332 412 Y C -1.305 174.705 175.900 0.183 0.000 1.201 412 Y CA -0.768 57.473 58.100 0.235 0.000 1.465 412 Y CB 0.321 39.041 38.460 0.434 0.000 1.283 412 Y HN 0.016 nan 8.280 nan 0.000 0.563 413 P HA 0.011 nan 4.420 nan 0.000 0.274 413 P C 0.564 177.956 177.300 0.153 0.000 1.231 413 P CA -0.236 62.966 63.100 0.169 0.000 0.790 413 P CB 1.179 32.942 31.700 0.105 0.000 0.951 414 I N 1.562 122.196 120.570 0.108 0.000 2.423 414 I HA -0.178 3.992 4.170 0.000 0.000 0.254 414 I C 2.271 178.413 176.117 0.043 0.000 1.151 414 I CA 2.111 63.459 61.300 0.080 0.000 1.421 414 I CB -1.923 36.108 38.000 0.051 0.000 1.079 414 I HN 0.453 nan 8.210 nan 0.000 0.431 415 T N -1.863 112.705 114.554 0.025 0.000 2.915 415 T HA -0.215 4.135 4.350 0.000 0.000 0.269 415 T C 1.775 176.436 174.700 -0.065 0.000 1.071 415 T CA 1.158 63.251 62.100 -0.011 0.000 1.132 415 T CB -0.175 68.689 68.868 -0.006 0.000 0.878 415 T HN 0.405 nan 8.240 nan 0.000 0.479 416 Q N -0.257 119.484 119.800 -0.098 0.000 2.036 416 Q HA 0.110 4.450 4.340 0.000 0.000 0.195 416 Q C -0.505 175.196 176.000 -0.499 0.000 0.971 416 Q CA 0.608 56.214 55.803 -0.329 0.000 0.826 416 Q CB 0.327 28.856 28.738 -0.349 0.000 0.896 416 Q HN 0.650 nan 8.270 nan 0.000 0.449 417 Y N 0.365 120.661 120.300 -0.006 0.000 2.326 417 Y HA 0.441 4.991 4.550 0.000 0.000 0.329 417 Y C -2.250 173.655 175.900 0.010 0.000 0.973 417 Y CA -3.135 54.952 58.100 -0.021 0.000 1.162 417 Y CB 1.514 39.939 38.460 -0.057 0.000 1.147 417 Y HN 0.174 nan 8.280 nan 0.000 0.456 418 P HA -0.004 nan 4.420 nan 0.000 0.271 418 P C -0.402 176.932 177.300 0.055 0.000 1.244 418 P CA -0.455 62.687 63.100 0.070 0.000 0.793 418 P CB 0.745 32.470 31.700 0.042 0.000 0.984 419 L N 3.443 124.657 121.223 -0.015 0.000 2.559 419 L HA -0.067 4.273 4.340 0.000 0.000 0.282 419 L C 0.908 177.701 176.870 -0.129 0.000 1.232 419 L CA 1.088 55.832 54.840 -0.160 0.000 0.885 419 L CB -0.869 41.043 42.059 -0.245 0.000 1.131 419 L HN 0.521 nan 8.230 nan 0.000 0.498 420 H N 2.092 121.195 119.070 0.054 0.000 3.211 420 H HA -0.186 4.370 4.556 0.000 0.000 0.240 420 H C 0.211 175.561 175.328 0.037 0.000 1.148 420 H CA 1.328 57.400 56.048 0.040 0.000 1.160 420 H CB -1.181 28.603 29.762 0.036 0.000 1.232 420 H HN 0.792 nan 8.280 nan 0.000 0.321 421 Q N 0.333 120.202 119.800 0.114 0.000 2.141 421 Q HA 0.339 4.679 4.340 0.000 0.000 0.248 421 Q C 0.385 176.385 176.000 0.001 0.000 0.834 421 Q CA -0.203 55.658 55.803 0.098 0.000 1.096 421 Q CB 1.117 29.938 28.738 0.138 0.000 1.189 421 Q HN 0.266 nan 8.270 nan 0.000 0.471 422 L N 2.967 124.153 121.223 -0.062 0.000 2.439 422 L HA 0.188 4.528 4.340 0.000 0.000 0.269 422 L C -1.706 174.994 176.870 -0.284 0.000 1.179 422 L CA -1.586 53.102 54.840 -0.254 0.000 0.828 422 L CB 0.327 42.350 42.059 -0.060 0.000 1.106 422 L HN -0.053 nan 8.230 nan 0.000 0.467 423 P HA 0.102 nan 4.420 nan 0.000 0.225 423 P C 0.823 178.106 177.300 -0.028 0.000 1.813 423 P CA -0.085 62.872 63.100 -0.239 0.000 1.013 423 P CB 0.126 31.613 31.700 -0.354 0.000 1.961 424 L N 0.882 122.025 121.223 -0.134 0.000 2.042 424 L HA -0.222 4.118 4.340 0.000 0.000 0.210 424 L C 0.886 177.574 176.870 -0.303 0.000 1.076 424 L CA 1.292 55.930 54.840 -0.337 0.000 0.749 424 L CB -1.344 40.403 42.059 -0.520 0.000 0.893 424 L HN 0.254 nan 8.230 nan 0.000 0.432 425 N N -2.194 116.407 118.700 -0.164 0.000 2.741 425 N HA -0.179 4.561 4.740 0.000 0.000 0.250 425 N C -0.261 175.253 175.510 0.007 0.000 1.115 425 N CA 0.182 53.206 53.050 -0.042 0.000 0.724 425 N CB -0.899 37.610 38.487 0.036 0.000 1.090 425 N HN 0.396 nan 8.380 nan 0.000 0.558 426 H N 0.239 119.375 119.070 0.110 0.000 2.771 426 H HA 0.225 4.781 4.556 0.000 0.000 0.364 426 H C 0.290 175.686 175.328 0.114 0.000 1.133 426 H CA 0.006 56.136 56.048 0.137 0.000 1.423 426 H CB 0.665 30.591 29.762 0.274 0.000 1.425 426 H HN 0.107 nan 8.280 nan 0.000 0.606 427 L N 4.000 125.352 121.223 0.214 0.000 2.264 427 L HA 0.330 4.670 4.340 0.000 0.000 0.287 427 L C -0.732 176.226 176.870 0.147 0.000 1.039 427 L CA 0.052 54.965 54.840 0.122 0.000 0.829 427 L CB -0.323 41.765 42.059 0.049 0.000 1.211 427 L HN 0.395 nan 8.230 nan 0.000 0.427 428 I N 4.624 125.288 120.570 0.157 0.000 2.389 428 I HA 0.496 4.666 4.170 0.000 0.000 0.288 428 I C -0.996 175.148 176.117 0.045 0.000 0.999 428 I CA -0.428 60.961 61.300 0.149 0.000 1.129 428 I CB 1.799 39.929 38.000 0.217 0.000 1.288 428 I HN 0.561 nan 8.210 nan 0.000 0.444 429 D N 4.761 125.165 120.400 0.007 0.000 2.706 429 D HA 0.243 4.883 4.640 0.000 0.000 0.225 429 D C -0.558 175.715 176.300 -0.045 0.000 1.241 429 D CA -0.366 53.617 54.000 -0.029 0.000 0.784 429 D CB 1.067 41.864 40.800 -0.005 0.000 1.521 429 D HN 0.413 nan 8.370 nan 0.000 0.461 430 N N 1.769 120.431 118.700 -0.062 0.000 2.681 430 N HA -0.155 4.585 4.740 0.000 0.000 0.259 430 N C -1.673 173.806 175.510 -0.052 0.000 1.066 430 N CA 0.833 53.855 53.050 -0.046 0.000 0.717 430 N CB -0.932 37.549 38.487 -0.010 0.000 0.885 430 N HN 0.471 nan 8.380 nan 0.000 0.547 431 L N 0.558 121.707 121.223 -0.123 0.000 2.346 431 L HA 0.717 5.057 4.340 0.000 0.000 0.274 431 L C -0.113 176.734 176.870 -0.037 0.000 1.007 431 L CA -1.212 53.548 54.840 -0.132 0.000 0.818 431 L CB 1.707 43.471 42.059 -0.490 0.000 1.284 431 L HN 0.193 nan 8.230 nan 0.000 0.424 432 L N 3.132 124.418 121.223 0.106 0.000 2.385 432 L HA 0.770 5.110 4.340 0.000 0.000 0.273 432 L C -1.179 175.815 176.870 0.205 0.000 0.990 432 L CA -0.339 54.566 54.840 0.108 0.000 0.821 432 L CB 2.093 44.196 42.059 0.072 0.000 1.279 432 L HN 0.286 nan 8.230 nan 0.000 0.412 433 V N 5.208 125.215 119.914 0.155 0.000 2.638 433 V HA 0.693 4.813 4.120 0.000 0.000 0.306 433 V C -0.608 175.506 176.094 0.034 0.000 1.052 433 V CA -0.653 61.734 62.300 0.145 0.000 0.885 433 V CB 1.944 33.905 31.823 0.229 0.000 0.999 433 V HN 0.841 nan 8.190 nan 0.000 0.424 434 R N 2.525 122.991 120.500 -0.057 0.000 2.604 434 R HA 0.600 4.941 4.340 0.000 0.000 0.281 434 R C 0.613 176.697 176.300 -0.360 0.000 1.020 434 R CA 0.350 56.359 56.100 -0.151 0.000 0.899 434 R CB 1.887 32.098 30.300 -0.149 0.000 1.205 434 R HN 1.177 nan 8.270 nan 0.000 0.450 435 G N 1.724 110.371 108.800 -0.254 0.000 2.143 435 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 435 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 435 G C 0.121 175.113 174.900 0.154 0.000 0.991 435 G CA 0.187 45.156 45.100 -0.219 0.000 0.689 435 G HN 0.895 nan 8.290 nan 0.000 0.522 436 A N -0.567 122.293 122.820 0.067 0.000 2.511 436 A HA 0.607 4.927 4.320 0.000 0.000 0.242 436 A C 1.396 178.954 177.584 -0.044 0.000 1.069 436 A CA 0.698 52.774 52.037 0.065 0.000 0.763 436 A CB 0.468 19.478 19.000 0.017 0.000 1.001 436 A HN 1.240 nan 8.150 nan 0.000 0.498 437 L N 2.818 123.832 121.223 -0.349 0.000 2.418 437 L HA 0.235 4.575 4.340 0.000 0.000 0.218 437 L C 1.369 178.050 176.870 -0.315 0.000 1.125 437 L CA 1.950 56.389 54.840 -0.668 0.000 0.835 437 L CB -0.676 40.555 42.059 -1.381 0.000 0.953 437 L HN 0.781 nan 8.230 nan 0.000 0.454 438 G N -1.507 107.135 108.800 -0.264 0.000 3.271 438 G HA2 0.404 4.364 3.960 0.000 0.000 0.174 438 G HA3 0.404 4.364 3.960 0.000 0.000 0.174 438 G C -0.876 173.987 174.900 -0.061 0.000 1.385 438 G CA -0.153 44.827 45.100 -0.200 0.000 0.979 438 G HN -0.135 nan 8.290 nan 0.000 0.610 439 V N 1.203 121.100 119.914 -0.029 0.000 2.509 439 V HA 0.453 4.573 4.120 0.000 0.000 0.284 439 V C 1.647 177.786 176.094 0.076 0.000 1.047 439 V CA 0.432 62.748 62.300 0.027 0.000 0.952 439 V CB 1.060 32.894 31.823 0.018 0.000 0.988 439 V HN 0.811 nan 8.190 nan 0.000 0.469 440 G N 3.749 112.621 108.800 0.119 0.000 2.414 440 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 440 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 440 G C 0.132 175.224 174.900 0.320 0.000 1.188 440 G CA 0.792 46.001 45.100 0.182 0.000 0.783 440 G HN 0.499 nan 8.290 nan 0.000 0.537 441 F N 0.746 120.776 119.950 0.134 0.000 2.562 441 F HA 0.648 5.176 4.527 0.000 0.000 0.319 441 F C -0.123 175.754 175.800 0.129 0.000 1.154 441 F CA -0.956 57.137 58.000 0.155 0.000 0.931 441 F CB 1.742 40.807 39.000 0.108 0.000 1.198 441 F HN 0.217 nan 8.300 nan 0.000 0.444 442 G N 6.854 115.373 108.800 -0.468 0.000 2.571 442 G HA2 0.737 4.697 3.960 0.000 0.000 0.304 442 G HA3 0.737 4.697 3.960 0.000 0.000 0.304 442 G C -1.516 173.121 174.900 -0.439 0.000 1.314 442 G CA -0.893 44.032 45.100 -0.291 0.000 0.975 442 G HN 0.912 nan 8.290 nan 0.000 0.485 443 M N 0.444 119.903 119.600 -0.235 0.000 3.012 443 M HA 0.689 5.169 4.480 0.000 0.000 0.272 443 M C -2.241 174.042 176.300 -0.029 0.000 1.187 443 M CA -0.993 54.217 55.300 -0.150 0.000 0.813 443 M CB 2.378 34.874 32.600 -0.174 0.000 1.626 443 M HN 0.568 nan 8.290 nan 0.000 0.507 444 D N -0.545 119.868 120.400 0.023 0.000 2.744 444 D HA 0.937 5.577 4.640 0.000 0.000 0.304 444 D C -0.153 176.189 176.300 0.069 0.000 1.179 444 D CA 0.251 54.287 54.000 0.060 0.000 1.024 444 D CB 1.494 42.377 40.800 0.139 0.000 1.453 444 D HN 1.351 nan 8.370 nan 0.000 0.529 445 G N -1.007 107.841 108.800 0.080 0.000 2.392 445 G HA2 0.309 4.269 3.960 0.000 0.000 0.677 445 G HA3 0.309 4.269 3.960 0.000 0.000 0.677 445 G C -1.615 173.307 174.900 0.037 0.000 1.334 445 G CA -0.557 44.561 45.100 0.030 0.000 0.961 445 G HN 0.639 nan 8.290 nan 0.000 0.616 446 K N -0.468 119.927 120.400 -0.007 0.000 2.318 446 K HA 0.614 4.934 4.320 0.000 0.000 0.249 446 K C 0.947 177.506 176.600 -0.068 0.000 0.942 446 K CA 0.134 56.419 56.287 -0.004 0.000 0.808 446 K CB 1.482 34.011 32.500 0.049 0.000 1.189 446 K HN 2.440 nan 8.250 nan 0.000 0.428 447 G N 3.144 111.875 108.800 -0.115 0.000 2.198 447 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 447 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 447 G C -0.064 174.743 174.900 -0.155 0.000 1.025 447 G CA 0.284 45.298 45.100 -0.143 0.000 0.769 447 G HN 0.305 nan 8.290 nan 0.000 0.507 448 M N -0.708 118.766 119.600 -0.209 0.000 2.274 448 M HA 0.545 5.025 4.480 0.000 0.000 0.344 448 M C -0.122 175.946 176.300 -0.387 0.000 1.161 448 M CA -0.729 54.461 55.300 -0.183 0.000 1.126 448 M CB 0.734 33.252 32.600 -0.137 0.000 1.522 448 M HN 0.110 nan 8.290 nan 0.000 0.461 449 Y N 0.571 120.760 120.300 -0.185 0.000 2.331 449 Y HA 0.568 5.118 4.550 0.000 0.000 0.334 449 Y C -0.349 175.443 175.900 -0.181 0.000 0.960 449 Y CA -0.622 57.352 58.100 -0.210 0.000 1.130 449 Y CB 1.752 40.135 38.460 -0.128 0.000 1.164 449 Y HN 0.345 nan 8.280 nan 0.000 0.458 450 V N 3.416 123.239 119.914 -0.152 0.000 2.656 450 V HA 0.718 4.839 4.120 0.000 0.000 0.307 450 V C -0.796 175.282 176.094 -0.027 0.000 1.051 450 V CA -0.743 61.519 62.300 -0.064 0.000 0.893 450 V CB 2.003 33.804 31.823 -0.036 0.000 0.999 450 V HN 0.780 nan 8.190 nan 0.000 0.426 451 S N 2.717 118.405 115.700 -0.019 0.000 2.564 451 S HA 0.604 5.074 4.470 0.000 0.000 0.274 451 S C -0.518 174.046 174.600 -0.060 0.000 1.124 451 S CA -0.871 57.316 58.200 -0.021 0.000 0.869 451 S CB 1.784 64.982 63.200 -0.004 0.000 1.105 451 S HN 0.763 nan 8.310 nan 0.000 0.472 452 N N 0.648 119.318 118.700 -0.051 0.000 2.671 452 N HA -0.109 4.631 4.740 0.000 0.000 0.261 452 N C -1.069 174.375 175.510 -0.111 0.000 1.053 452 N CA 0.696 53.708 53.050 -0.063 0.000 0.732 452 N CB -1.167 37.294 38.487 -0.043 0.000 0.887 452 N HN 0.667 nan 8.380 nan 0.000 0.546 453 I N 0.700 121.180 120.570 -0.150 0.000 2.377 453 I HA 0.314 4.484 4.170 0.000 0.000 0.293 453 I C 0.697 176.731 176.117 -0.139 0.000 0.987 453 I CA -0.137 61.023 61.300 -0.234 0.000 1.185 453 I CB 1.751 39.478 38.000 -0.455 0.000 1.341 453 I HN -0.056 nan 8.210 nan 0.000 0.455 454 T N 5.650 120.146 114.554 -0.097 0.000 2.840 454 T HA 0.590 4.940 4.350 0.000 0.000 0.287 454 T C -0.282 174.412 174.700 -0.010 0.000 0.991 454 T CA -0.465 61.610 62.100 -0.042 0.000 0.964 454 T CB 1.908 70.763 68.868 -0.021 0.000 0.954 454 T HN 0.238 nan 8.240 nan 0.000 0.438 455 V N 3.851 123.767 119.914 0.003 0.000 2.531 455 V HA 0.555 4.675 4.120 0.000 0.000 0.301 455 V C -0.425 175.683 176.094 0.023 0.000 1.034 455 V CA -0.835 61.486 62.300 0.036 0.000 0.865 455 V CB 1.903 33.764 31.823 0.065 0.000 0.995 455 V HN 0.873 nan 8.190 nan 0.000 0.424 456 E N 2.317 122.528 120.200 0.019 0.000 2.340 456 E HA 0.454 4.804 4.350 0.000 0.000 0.273 456 E C -1.071 175.534 176.600 0.008 0.000 0.891 456 E CA -0.908 55.498 56.400 0.011 0.000 0.757 456 E CB 2.002 31.706 29.700 0.006 0.000 1.231 456 E HN 0.717 nan 8.360 nan 0.000 0.439 457 D N 1.048 121.458 120.400 0.017 0.000 2.803 457 D HA -0.179 4.461 4.640 0.000 0.000 0.233 457 D C -1.536 174.788 176.300 0.040 0.000 1.182 457 D CA 0.449 54.468 54.000 0.031 0.000 0.726 457 D CB -0.906 39.919 40.800 0.042 0.000 0.987 457 D HN 0.399 nan 8.370 nan 0.000 0.412 458 C N 0.989 120.305 119.300 0.027 0.000 2.435 458 C HA 0.847 5.307 4.460 0.000 0.000 0.333 458 C C 1.891 176.868 174.990 -0.022 0.000 1.202 458 C CA -0.130 58.902 59.018 0.023 0.000 1.830 458 C CB 1.197 28.952 27.740 0.025 0.000 2.326 458 C HN 0.633 nan 8.230 nan 0.000 0.507 459 A N 2.122 124.905 122.820 -0.061 0.000 1.970 459 A HA 0.374 4.694 4.320 0.000 0.000 0.216 459 A C 1.170 178.594 177.584 -0.267 0.000 1.170 459 A CA 1.403 53.300 52.037 -0.233 0.000 0.645 459 A CB -0.493 18.340 19.000 -0.280 0.000 0.816 459 A HN 1.020 nan 8.150 nan 0.000 0.447 460 G N -1.374 107.404 108.800 -0.037 0.000 2.753 460 G HA2 0.455 4.415 3.960 0.000 0.000 0.285 460 G HA3 0.455 4.415 3.960 0.000 0.000 0.285 460 G C -0.236 174.674 174.900 0.017 0.000 1.344 460 G CA -0.055 45.071 45.100 0.044 0.000 1.050 460 G HN 0.183 nan 8.290 nan 0.000 0.532 461 S N -0.907 114.820 115.700 0.044 0.000 2.558 461 S HA 0.215 4.685 4.470 0.000 0.000 0.291 461 S C 1.696 176.349 174.600 0.088 0.000 1.306 461 S CA 0.243 58.492 58.200 0.081 0.000 1.056 461 S CB 1.209 64.506 63.200 0.162 0.000 0.836 461 S HN 0.884 nan 8.310 nan 0.000 0.504 462 G N 1.392 110.243 108.800 0.085 0.000 2.403 462 G HA2 0.316 4.276 3.960 0.000 0.000 0.216 462 G HA3 0.316 4.276 3.960 0.000 0.000 0.216 462 G C 0.203 175.194 174.900 0.152 0.000 1.154 462 G CA 0.634 45.792 45.100 0.095 0.000 0.784 462 G HN 1.002 nan 8.290 nan 0.000 0.538 463 A N -1.286 121.625 122.820 0.151 0.000 2.427 463 A HA 0.632 4.952 4.320 0.000 0.000 0.298 463 A C -2.029 175.669 177.584 0.190 0.000 1.036 463 A CA -0.588 51.562 52.037 0.188 0.000 0.701 463 A CB 1.244 20.321 19.000 0.128 0.000 1.250 463 A HN 0.271 nan 8.150 nan 0.000 0.412 464 Y N 3.192 123.519 120.300 0.045 0.000 2.426 464 Y HA 0.604 5.154 4.550 0.000 0.000 0.325 464 Y C -1.227 174.671 175.900 -0.003 0.000 0.989 464 Y CA -0.547 57.590 58.100 0.060 0.000 1.284 464 Y CB 1.131 39.619 38.460 0.046 0.000 1.104 464 Y HN 0.561 nan 8.280 nan 0.000 0.481 465 L N 7.611 128.663 121.223 -0.286 0.000 2.301 465 L HA 0.384 4.724 4.340 0.000 0.000 0.278 465 L C -0.451 176.220 176.870 -0.332 0.000 1.022 465 L CA -0.467 54.217 54.840 -0.260 0.000 0.854 465 L CB 1.204 43.075 42.059 -0.313 0.000 1.226 465 L HN 0.628 nan 8.230 nan 0.000 0.429 466 L N 3.850 124.938 121.223 -0.224 0.000 2.796 466 L HA 0.229 4.569 4.340 0.000 0.000 0.235 466 L C 0.449 177.277 176.870 -0.071 0.000 1.344 466 L CA -0.117 54.590 54.840 -0.222 0.000 1.245 466 L CB -0.581 41.258 42.059 -0.367 0.000 1.556 466 L HN 0.646 nan 8.230 nan 0.000 0.423 467 T N -3.940 110.599 114.554 -0.025 0.000 2.940 467 T HA 0.576 4.926 4.350 0.000 0.000 0.288 467 T C -0.812 173.967 174.700 0.130 0.000 1.033 467 T CA -0.791 61.364 62.100 0.092 0.000 1.033 467 T CB 2.623 71.622 68.868 0.218 0.000 1.079 467 T HN 0.225 nan 8.240 nan 0.000 0.496 468 H N -0.347 118.727 119.070 0.006 0.000 2.806 468 H HA 0.365 4.922 4.556 0.000 0.000 0.367 468 H C -0.392 174.915 175.328 -0.035 0.000 1.136 468 H CA -0.551 55.490 56.048 -0.011 0.000 1.178 468 H CB 1.315 31.078 29.762 0.002 0.000 1.718 468 H HN 0.947 nan 8.280 nan 0.000 0.540 469 E N 1.453 121.352 120.200 -0.503 0.000 2.328 469 E HA -0.156 4.194 4.350 0.000 0.000 0.233 469 E C -0.773 175.653 176.600 -0.291 0.000 1.219 469 E CA 0.999 57.153 56.400 -0.410 0.000 0.717 469 E CB -1.174 28.266 29.700 -0.433 0.000 1.210 469 E HN 0.455 nan 8.360 nan 0.000 0.381 470 S N -0.425 115.125 115.700 -0.250 0.000 2.600 470 S HA 0.643 5.113 4.470 0.000 0.000 0.300 470 S C -0.174 174.147 174.600 -0.466 0.000 1.087 470 S CA -0.803 57.164 58.200 -0.389 0.000 0.965 470 S CB 2.672 65.682 63.200 -0.317 0.000 1.089 470 S HN 0.099 nan 8.310 nan 0.000 0.496 471 V N 2.359 121.826 119.914 -0.746 0.000 2.495 471 V HA 0.555 4.675 4.120 0.000 0.000 0.298 471 V C -1.484 174.172 176.094 -0.729 0.000 1.031 471 V CA -0.557 61.400 62.300 -0.572 0.000 0.871 471 V CB 0.971 32.477 31.823 -0.528 0.000 0.988 471 V HN 0.784 nan 8.190 nan 0.000 0.432 472 F N 1.814 121.716 119.950 -0.080 0.000 2.427 472 F HA 0.611 5.138 4.527 0.000 0.000 0.348 472 F C 0.524 176.304 175.800 -0.033 0.000 1.125 472 F CA -0.416 57.556 58.000 -0.046 0.000 0.989 472 F CB 2.132 41.103 39.000 -0.047 0.000 1.165 472 F HN 0.338 nan 8.300 nan 0.000 0.442 473 T N 2.507 117.111 114.554 0.082 0.000 2.807 473 T HA 0.268 4.619 4.350 0.000 0.000 0.279 473 T C -0.342 174.378 174.700 0.035 0.000 0.993 473 T CA -0.859 61.272 62.100 0.052 0.000 0.970 473 T CB 1.022 69.912 68.868 0.036 0.000 0.950 473 T HN 0.594 nan 8.240 nan 0.000 0.441 474 N N 2.501 121.215 118.700 0.024 0.000 2.648 474 N HA -0.148 4.592 4.740 0.000 0.000 0.265 474 N C -0.941 174.564 175.510 -0.009 0.000 1.100 474 N CA 0.237 53.289 53.050 0.004 0.000 0.715 474 N CB -1.096 37.389 38.487 -0.005 0.000 0.881 474 N HN 0.476 nan 8.380 nan 0.000 0.548 475 I N 0.396 120.964 120.570 -0.004 0.000 2.412 475 I HA 0.624 4.794 4.170 0.000 0.000 0.296 475 I C 0.728 176.826 176.117 -0.031 0.000 0.987 475 I CA -1.037 60.245 61.300 -0.029 0.000 1.180 475 I CB 1.134 39.121 38.000 -0.023 0.000 1.340 475 I HN 0.403 nan 8.210 nan 0.000 0.455 476 A N 7.800 130.597 122.820 -0.038 0.000 2.332 476 A HA 0.743 5.063 4.320 0.000 0.000 0.300 476 A C -0.785 176.786 177.584 -0.020 0.000 1.153 476 A CA -0.435 51.587 52.037 -0.024 0.000 0.764 476 A CB 0.800 19.788 19.000 -0.020 0.000 1.174 476 A HN 0.466 nan 8.150 nan 0.000 0.467 477 I N 4.898 125.461 120.570 -0.012 0.000 2.405 477 I HA 0.311 4.481 4.170 0.000 0.000 0.280 477 I C -0.789 175.330 176.117 0.003 0.000 1.027 477 I CA -0.390 60.910 61.300 0.000 0.000 1.161 477 I CB 0.920 38.921 38.000 0.001 0.000 1.300 477 I HN 0.399 nan 8.210 nan 0.000 0.463 478 I N 5.329 125.903 120.570 0.007 0.000 2.382 478 I HA 0.282 4.452 4.170 0.000 0.000 0.285 478 I C -0.278 175.845 176.117 0.010 0.000 1.007 478 I CA -0.390 60.914 61.300 0.007 0.000 1.142 478 I CB 1.082 39.086 38.000 0.006 0.000 1.289 478 I HN 0.458 nan 8.210 nan 0.000 0.453 479 D N 3.422 123.827 120.400 0.008 0.000 2.956 479 D HA -0.134 4.507 4.640 0.000 0.000 0.240 479 D C 0.422 176.725 176.300 0.006 0.000 1.141 479 D CA 0.927 54.931 54.000 0.007 0.000 0.820 479 D CB -0.450 40.358 40.800 0.012 0.000 0.988 479 D HN 0.795 nan 8.370 nan 0.000 0.417 480 T N -2.635 111.920 114.554 0.002 0.000 2.910 480 T HA 0.572 4.922 4.350 0.000 0.000 0.287 480 T C 0.642 175.328 174.700 -0.023 0.000 1.050 480 T CA -0.338 61.761 62.100 -0.002 0.000 1.011 480 T CB 1.960 70.839 68.868 0.018 0.000 1.195 480 T HN 0.091 nan 8.240 nan 0.000 0.540 481 N N -0.134 118.540 118.700 -0.043 0.000 2.721 481 N HA -0.207 4.533 4.740 0.000 0.000 0.249 481 N C 0.953 176.385 175.510 -0.130 0.000 1.072 481 N CA 1.296 54.298 53.050 -0.081 0.000 0.710 481 N CB -1.495 36.974 38.487 -0.031 0.000 0.993 481 N HN 0.991 nan 8.380 nan 0.000 0.547 482 T N -3.591 110.878 114.554 -0.141 0.000 2.962 482 T HA -0.084 4.266 4.350 0.000 0.000 0.270 482 T C 1.230 175.801 174.700 -0.215 0.000 1.088 482 T CA 1.230 63.252 62.100 -0.130 0.000 1.127 482 T CB -0.012 68.813 68.868 -0.072 0.000 0.883 482 T HN 0.407 nan 8.240 nan 0.000 0.493 483 K N 0.668 120.810 120.400 -0.430 0.000 2.399 483 K HA 0.135 4.455 4.320 0.000 0.000 0.204 483 K C -0.159 176.113 176.600 -0.546 0.000 1.023 483 K CA -0.032 55.877 56.287 -0.630 0.000 1.127 483 K CB 0.395 32.145 32.500 -1.250 0.000 0.856 483 K HN 0.231 nan 8.250 nan 0.000 0.514 484 D N 0.429 120.646 120.400 -0.305 0.000 2.811 484 D HA -0.200 4.440 4.640 0.000 0.000 0.231 484 D C 0.332 176.657 176.300 0.042 0.000 1.157 484 D CA 0.577 54.515 54.000 -0.104 0.000 0.716 484 D CB -0.664 40.109 40.800 -0.046 0.000 1.077 484 D HN 0.183 nan 8.370 nan 0.000 0.428 485 F N 0.170 120.072 119.950 -0.080 0.000 2.293 485 F HA 0.002 4.529 4.527 0.000 0.000 0.300 485 F C 1.865 177.598 175.800 -0.111 0.000 1.086 485 F CA 1.081 59.011 58.000 -0.117 0.000 1.375 485 F CB -0.138 38.761 39.000 -0.169 0.000 1.045 485 F HN 0.073 nan 8.300 nan 0.000 0.516 486 Q N -2.080 117.780 119.800 0.099 0.000 2.486 486 Q HA 0.681 5.021 4.340 0.000 0.000 0.274 486 Q C 0.921 176.933 176.000 0.020 0.000 1.076 486 Q CA -0.032 55.788 55.803 0.029 0.000 0.872 486 Q CB 1.488 30.241 28.738 0.025 0.000 1.383 486 Q HN -0.022 nan 8.270 nan 0.000 0.478 487 A N 0.429 123.254 122.820 0.007 0.000 2.169 487 A HA 0.121 4.441 4.320 0.000 0.000 0.212 487 A C 0.010 177.607 177.584 0.021 0.000 1.153 487 A CA 0.826 52.865 52.037 0.004 0.000 0.756 487 A CB -0.535 18.452 19.000 -0.022 0.000 0.813 487 A HN 0.669 nan 8.150 nan 0.000 0.471 488 N N -2.666 116.060 118.700 0.043 0.000 3.020 488 N HA 0.171 4.911 4.740 0.000 0.000 0.248 488 N C -0.387 175.162 175.510 0.066 0.000 1.480 488 N CA -0.649 52.435 53.050 0.057 0.000 0.874 488 N CB 0.548 39.085 38.487 0.084 0.000 1.433 488 N HN 0.008 nan 8.380 nan 0.000 0.530 489 Q N -0.099 119.732 119.800 0.052 0.000 2.163 489 Q HA 0.291 4.632 4.340 0.000 0.000 0.198 489 Q C 0.229 176.268 176.000 0.065 0.000 0.954 489 Q CA 0.873 56.704 55.803 0.046 0.000 0.851 489 Q CB 0.751 29.504 28.738 0.024 0.000 0.928 489 Q HN 0.565 nan 8.270 nan 0.000 0.459 490 I N -0.421 120.186 120.570 0.060 0.000 2.571 490 I HA 0.285 4.455 4.170 0.000 0.000 0.289 490 I C -1.956 174.199 176.117 0.064 0.000 1.115 490 I CA -1.104 60.222 61.300 0.044 0.000 1.045 490 I CB 1.672 39.655 38.000 -0.027 0.000 1.238 490 I HN -0.095 nan 8.210 nan 0.000 0.424 491 Y N 8.093 128.332 120.300 -0.102 0.000 2.364 491 Y HA 0.730 5.281 4.550 0.000 0.000 0.340 491 Y C -1.431 174.297 175.900 -0.285 0.000 0.975 491 Y CA -1.014 56.973 58.100 -0.188 0.000 1.089 491 Y CB 1.413 39.727 38.460 -0.244 0.000 1.192 491 Y HN 0.404 nan 8.280 nan 0.000 0.454 492 I N 5.790 125.781 120.570 -0.964 0.000 2.478 492 I HA 0.211 4.381 4.170 0.000 0.000 0.287 492 I C 0.580 176.090 176.117 -1.011 0.000 1.042 492 I CA -0.419 60.383 61.300 -0.830 0.000 1.067 492 I CB 2.347 40.077 38.000 -0.450 0.000 1.233 492 I HN 0.782 nan 8.210 nan 0.000 0.431 493 S N 4.011 119.182 115.700 -0.881 0.000 2.348 493 S HA 0.098 4.568 4.470 0.000 0.000 0.219 493 S C 1.103 175.583 174.600 -0.200 0.000 1.033 493 S CA 0.491 58.388 58.200 -0.505 0.000 0.974 493 S CB -0.233 62.820 63.200 -0.244 0.000 0.868 493 S HN 0.675 nan 8.310 nan 0.000 0.459 494 G N 0.711 109.451 108.800 -0.099 0.000 2.525 494 G HA2 0.579 4.539 3.960 0.000 0.000 0.287 494 G HA3 0.579 4.539 3.960 0.000 0.000 0.287 494 G C -0.221 174.751 174.900 0.120 0.000 1.350 494 G CA -0.502 44.649 45.100 0.084 0.000 1.039 494 G HN 0.743 nan 8.290 nan 0.000 0.513 495 A N -0.814 122.180 122.820 0.290 0.000 2.666 495 A HA 0.499 4.819 4.320 0.000 0.000 0.301 495 A C 0.129 177.691 177.584 -0.038 0.000 1.470 495 A CA -0.274 51.809 52.037 0.076 0.000 1.159 495 A CB -1.081 17.959 19.000 0.066 0.000 1.116 495 A HN 0.600 nan 8.150 nan 0.000 0.548 496 C N 1.721 121.016 119.300 -0.009 0.000 2.771 496 C HA 0.802 5.262 4.460 0.000 0.000 0.333 496 C C 0.046 175.041 174.990 0.009 0.000 1.267 496 C CA -1.023 58.001 59.018 0.010 0.000 1.721 496 C CB 1.717 29.547 27.740 0.150 0.000 2.222 496 C HN 0.785 nan 8.230 nan 0.000 0.485 497 R N 0.942 121.454 120.500 0.021 0.000 2.480 497 R HA 0.677 5.017 4.340 0.000 0.000 0.306 497 R C -1.665 174.688 176.300 0.088 0.000 0.958 497 R CA -0.388 55.720 56.100 0.012 0.000 0.861 497 R CB 1.585 31.858 30.300 -0.044 0.000 1.171 497 R HN 0.546 nan 8.270 nan 0.000 0.445 498 V N 3.421 123.378 119.914 0.071 0.000 2.409 498 V HA 0.317 4.437 4.120 0.000 0.000 0.291 498 V C -0.123 175.998 176.094 0.045 0.000 1.020 498 V CA -0.904 61.453 62.300 0.095 0.000 0.848 498 V CB 1.774 33.625 31.823 0.045 0.000 0.990 498 V HN 0.541 nan 8.190 nan 0.000 0.430 499 N N 3.821 122.551 118.700 0.049 0.000 2.626 499 N HA 0.554 5.294 4.740 0.000 0.000 0.249 499 N C -0.050 175.474 175.510 0.024 0.000 1.021 499 N CA 0.583 53.648 53.050 0.026 0.000 0.886 499 N CB 1.396 39.896 38.487 0.022 0.000 1.149 499 N HN 1.113 nan 8.380 nan 0.000 0.517 500 G N 2.113 110.921 108.800 0.013 0.000 3.251 500 G HA2 -0.071 3.889 3.960 0.000 0.000 0.680 500 G HA3 -0.071 3.889 3.960 0.000 0.000 0.680 500 G C -1.563 173.340 174.900 0.005 0.000 1.129 500 G CA -0.554 44.550 45.100 0.007 0.000 0.994 500 G HN 0.579 nan 8.290 nan 0.000 0.450 501 L N 3.199 124.420 121.223 -0.003 0.000 2.446 501 L HA 0.725 5.065 4.340 0.000 0.000 0.268 501 L C 0.177 177.040 176.870 -0.011 0.000 0.975 501 L CA -0.915 53.919 54.840 -0.011 0.000 0.848 501 L CB 1.189 43.236 42.059 -0.019 0.000 1.225 501 L HN 0.581 nan 8.230 nan 0.000 0.410 502 R N 5.872 126.365 120.500 -0.012 0.000 2.265 502 R HA 0.725 5.065 4.340 0.000 0.000 0.319 502 R C -1.266 175.029 176.300 -0.008 0.000 1.006 502 R CA -0.636 55.459 56.100 -0.009 0.000 0.880 502 R CB 1.285 31.580 30.300 -0.008 0.000 1.077 502 R HN 0.561 nan 8.270 nan 0.000 0.454 503 L N 3.832 125.052 121.223 -0.005 0.000 2.388 503 L HA 0.559 4.899 4.340 0.000 0.000 0.264 503 L C -0.659 176.212 176.870 0.002 0.000 0.998 503 L CA -1.223 53.616 54.840 -0.002 0.000 0.817 503 L CB 1.719 43.776 42.059 -0.003 0.000 1.338 503 L HN 0.431 nan 8.230 nan 0.000 0.414 504 I N 0.666 121.239 120.570 0.004 0.000 8.549 504 I HA -0.163 4.007 4.170 0.000 0.000 0.126 504 I C 0.545 176.666 176.117 0.006 0.000 1.858 504 I CA 0.802 62.106 61.300 0.006 0.000 2.038 504 I CB -1.649 36.357 38.000 0.009 0.000 3.851 504 I HN 0.927 nan 8.210 nan 0.000 0.169 505 G N 5.089 113.893 108.800 0.007 0.000 2.754 505 G HA2 0.525 4.485 3.960 0.000 0.000 0.210 505 G HA3 0.525 4.485 3.960 0.000 0.000 0.210 505 G C 0.929 175.834 174.900 0.008 0.000 2.092 505 G CA 0.594 45.698 45.100 0.007 0.000 0.766 505 G HN 0.659 nan 8.290 nan 0.000 0.745 506 I N 0.077 120.653 120.570 0.010 0.000 4.240 506 I HA 0.413 4.583 4.170 0.000 0.000 0.331 506 I C 0.692 176.816 176.117 0.011 0.000 1.381 506 I CA -0.257 61.049 61.300 0.010 0.000 1.136 506 I CB 0.209 38.215 38.000 0.010 0.000 1.137 506 I HN 0.046 nan 8.210 nan 0.000 0.411 514 L N 3.745 124.981 121.223 0.022 0.000 2.418 514 L HA 0.410 4.750 4.340 0.000 0.000 0.265 514 L C 1.607 178.493 176.870 0.027 0.000 1.143 514 L CA -0.384 54.473 54.840 0.027 0.000 0.809 514 L CB 0.993 43.073 42.059 0.034 0.000 1.124 514 L HN 0.727 nan 8.230 nan 0.000 0.456 515 T N 1.820 116.387 114.554 0.022 0.000 2.814 515 T HA 0.147 4.497 4.350 0.000 0.000 0.254 515 T C 0.406 175.118 174.700 0.019 0.000 1.037 515 T CA 0.841 62.952 62.100 0.018 0.000 1.143 515 T CB 0.164 69.039 68.868 0.012 0.000 0.866 515 T HN 0.425 nan 8.240 nan 0.000 0.431 516 I N 1.344 121.921 120.570 0.012 0.000 2.466 516 I HA 0.435 4.605 4.170 0.000 0.000 0.289 516 I C -2.030 174.094 176.117 0.012 0.000 1.026 516 I CA -0.825 60.476 61.300 0.003 0.000 1.078 516 I CB 1.965 39.948 38.000 -0.028 0.000 1.249 516 I HN -0.103 nan 8.210 nan 0.000 0.429 517 D N 6.769 127.194 120.400 0.042 0.000 2.440 517 D HA 0.601 5.241 4.640 0.000 0.000 0.252 517 D C -0.954 175.355 176.300 0.015 0.000 1.180 517 D CA -0.164 53.879 54.000 0.072 0.000 0.894 517 D CB 1.741 42.636 40.800 0.159 0.000 1.111 517 D HN 0.595 nan 8.370 nan 0.000 0.544 518 A N 4.712 127.495 122.820 -0.061 0.000 3.216 518 A HA 0.462 4.782 4.320 0.000 0.000 0.321 518 A C -2.003 175.529 177.584 -0.086 0.000 1.042 518 A CA -1.003 50.947 52.037 -0.145 0.000 0.838 518 A CB 0.928 19.834 19.000 -0.156 0.000 1.136 518 A HN 0.326 nan 8.150 nan 0.000 0.483 519 P HA -0.158 nan 4.420 nan 0.000 0.217 519 P C 0.723 178.008 177.300 -0.026 0.000 1.148 519 P CA 1.433 64.520 63.100 -0.022 0.000 0.834 519 P CB 0.235 31.940 31.700 0.009 0.000 0.783 520 N N -2.047 116.630 118.700 -0.037 0.000 2.187 520 N HA 0.112 4.852 4.740 0.000 0.000 0.212 520 N C -0.101 175.397 175.510 -0.021 0.000 1.152 520 N CA 0.229 53.269 53.050 -0.017 0.000 0.872 520 N CB 0.474 38.964 38.487 0.005 0.000 1.025 520 N HN 0.052 nan 8.380 nan 0.000 0.514 521 S N -0.050 115.625 115.700 -0.042 0.000 2.608 521 S HA 0.450 4.920 4.470 0.000 0.000 0.291 521 S C 0.167 174.746 174.600 -0.035 0.000 1.146 521 S CA -0.333 57.843 58.200 -0.039 0.000 1.043 521 S CB 2.167 65.333 63.200 -0.056 0.000 1.037 521 S HN -0.046 nan 8.310 nan 0.000 0.520 522 T N 2.291 116.829 114.554 -0.027 0.000 2.794 522 T HA 0.595 4.945 4.350 0.000 0.000 0.280 522 T C -0.587 174.100 174.700 -0.021 0.000 0.987 522 T CA -0.405 61.679 62.100 -0.026 0.000 0.993 522 T CB 0.873 69.727 68.868 -0.023 0.000 0.939 522 T HN 0.325 nan 8.240 nan 0.000 0.449 523 V N 2.205 122.103 119.914 -0.026 0.000 2.823 523 V HA 0.853 4.973 4.120 0.000 0.000 0.312 523 V C -0.225 175.857 176.094 -0.020 0.000 1.072 523 V CA -0.762 61.525 62.300 -0.022 0.000 0.937 523 V CB 2.258 34.061 31.823 -0.034 0.000 1.013 523 V HN 0.856 nan 8.190 nan 0.000 0.430 524 S N 1.268 116.960 115.700 -0.012 0.000 2.536 524 S HA 0.679 5.149 4.470 0.000 0.000 0.271 524 S C 0.176 174.772 174.600 -0.007 0.000 1.134 524 S CA 0.465 58.659 58.200 -0.010 0.000 0.897 524 S CB 1.570 64.766 63.200 -0.007 0.000 1.094 524 S HN 2.350 nan 8.310 nan 0.000 0.473 525 G N 3.185 111.980 108.800 -0.007 0.000 2.248 525 G HA2 -0.177 3.783 3.960 0.000 0.000 0.263 525 G HA3 -0.177 3.783 3.960 0.000 0.000 0.263 525 G C -0.138 174.759 174.900 -0.006 0.000 1.082 525 G CA 0.143 45.240 45.100 -0.005 0.000 0.863 525 G HN 0.792 nan 8.290 nan 0.000 0.495 526 I N 1.571 122.135 120.570 -0.009 0.000 2.496 526 I HA 0.427 4.597 4.170 0.000 0.000 0.285 526 I C 1.115 177.229 176.117 -0.004 0.000 1.080 526 I CA 0.591 61.886 61.300 -0.009 0.000 1.404 526 I CB 1.119 39.110 38.000 -0.014 0.000 1.403 526 I HN 0.376 nan 8.210 nan 0.000 0.539 527 T N 1.986 116.538 114.554 -0.003 0.000 2.907 527 T HA 0.875 5.225 4.350 0.000 0.000 0.292 527 T C -0.245 174.456 174.700 0.002 0.000 1.043 527 T CA -0.532 61.569 62.100 0.000 0.000 1.003 527 T CB 2.096 70.965 68.868 0.000 0.000 1.084 527 T HN 1.151 nan 8.240 nan 0.000 0.483 528 G N 1.624 110.427 108.800 0.006 0.000 2.406 528 G HA2 0.217 4.177 3.960 0.000 0.000 0.680 528 G HA3 0.217 4.177 3.960 0.000 0.000 0.680 528 G C -0.304 174.604 174.900 0.013 0.000 1.338 528 G CA -0.884 44.220 45.100 0.007 0.000 0.941 528 G HN 0.765 nan 8.290 nan 0.000 0.633 529 M N 1.270 120.879 119.600 0.016 0.000 3.663 529 M HA 0.224 4.704 4.480 0.000 0.000 0.198 529 M C 1.047 177.360 176.300 0.021 0.000 1.365 529 M CA -0.231 55.082 55.300 0.022 0.000 1.595 529 M CB -0.700 31.915 32.600 0.025 0.000 1.120 529 M HN 0.514 nan 8.290 nan 0.000 0.522 530 V N 1.576 121.501 119.914 0.018 0.000 2.775 530 V HA 0.104 4.224 4.120 0.000 0.000 0.299 530 V C 0.037 176.146 176.094 0.025 0.000 1.062 530 V CA -0.252 62.059 62.300 0.018 0.000 1.063 530 V CB 1.292 33.123 31.823 0.013 0.000 0.994 530 V HN 0.496 nan 8.190 nan 0.000 0.483 531 D N 6.793 127.209 120.400 0.027 0.000 2.316 531 D HA 0.326 4.967 4.640 0.000 0.000 0.245 531 D C -1.747 174.582 176.300 0.048 0.000 1.171 531 D CA -2.058 51.962 54.000 0.033 0.000 0.856 531 D CB 1.888 42.705 40.800 0.029 0.000 1.090 531 D HN 0.335 nan 8.370 nan 0.000 0.476 532 P HA -0.145 nan 4.420 nan 0.000 0.219 532 P C 1.241 178.662 177.300 0.202 0.000 1.146 532 P CA 1.049 64.224 63.100 0.125 0.000 0.808 532 P CB 0.091 31.869 31.700 0.130 0.000 0.779 533 S N -0.854 114.918 115.700 0.120 0.000 2.507 533 S HA -0.052 4.418 4.470 0.000 0.000 0.235 533 S C 1.541 176.198 174.600 0.095 0.000 0.988 533 S CA 0.477 58.742 58.200 0.109 0.000 0.944 533 S CB -0.731 62.494 63.200 0.043 0.000 0.762 533 S HN 0.160 nan 8.310 nan 0.000 0.526 534 R N 0.342 120.885 120.500 0.072 0.000 2.466 534 R HA 0.463 4.803 4.340 0.000 0.000 0.279 534 R C -0.595 175.723 176.300 0.031 0.000 0.976 534 R CA -0.047 56.081 56.100 0.046 0.000 1.081 534 R CB 0.111 30.431 30.300 0.032 0.000 1.215 534 R HN 0.441 nan 8.270 nan 0.000 0.546 535 I N 0.851 121.437 120.570 0.026 0.000 2.378 535 I HA 0.210 4.380 4.170 0.000 0.000 0.291 535 I C -0.604 175.474 176.117 -0.066 0.000 0.992 535 I CA -0.947 60.334 61.300 -0.031 0.000 1.154 535 I CB 1.690 39.646 38.000 -0.073 0.000 1.315 535 I HN -0.076 nan 8.210 nan 0.000 0.448 536 N N 6.610 125.279 118.700 -0.052 0.000 2.504 536 N HA 0.612 5.352 4.740 0.000 0.000 0.280 536 N C -1.247 174.228 175.510 -0.060 0.000 1.052 536 N CA -0.438 52.581 53.050 -0.052 0.000 0.887 536 N CB 1.560 40.046 38.487 -0.002 0.000 1.323 536 N HN 0.433 nan 8.380 nan 0.000 0.509 537 V N 0.285 120.149 119.914 -0.084 0.000 3.181 537 V HA 0.886 5.006 4.120 0.000 0.000 0.308 537 V C 0.771 176.828 176.094 -0.061 0.000 1.214 537 V CA -0.365 61.892 62.300 -0.072 0.000 1.053 537 V CB 1.115 32.889 31.823 -0.080 0.000 1.069 537 V HN 0.439 nan 8.190 nan 0.000 0.441 538 A N 0.716 123.507 122.820 -0.047 0.000 1.898 538 A HA 0.277 4.598 4.320 0.000 0.000 0.214 538 A C 0.906 178.469 177.584 -0.035 0.000 1.183 538 A CA 1.448 53.465 52.037 -0.033 0.000 0.622 538 A CB -0.545 18.441 19.000 -0.023 0.000 0.824 538 A HN 1.051 nan 8.150 nan 0.000 0.444 539 N N -1.380 117.295 118.700 -0.040 0.000 2.371 539 N HA 0.455 5.195 4.740 0.000 0.000 0.280 539 N C -2.379 173.105 175.510 -0.043 0.000 1.084 539 N CA -0.551 52.477 53.050 -0.037 0.000 0.892 539 N CB 1.446 39.918 38.487 -0.025 0.000 1.653 539 N HN 0.122 nan 8.380 nan 0.000 0.480 540 L N 2.963 124.159 121.223 -0.046 0.000 2.406 540 L HA 0.889 5.229 4.340 0.000 0.000 0.272 540 L C -1.447 175.406 176.870 -0.029 0.000 0.980 540 L CA -0.224 54.589 54.840 -0.045 0.000 0.831 540 L CB 1.400 43.419 42.059 -0.067 0.000 1.253 540 L HN 0.713 nan 8.230 nan 0.000 0.406 541 A N 3.627 126.434 122.820 -0.022 0.000 2.589 541 A HA 0.810 5.130 4.320 0.000 0.000 0.296 541 A C -1.588 175.988 177.584 -0.013 0.000 1.062 541 A CA -0.631 51.397 52.037 -0.016 0.000 0.686 541 A CB 1.517 20.509 19.000 -0.014 0.000 1.282 541 A HN 0.474 nan 8.150 nan 0.000 0.404 542 E N 1.934 122.127 120.200 -0.011 0.000 2.683 542 E HA 0.224 4.574 4.350 0.000 0.000 0.224 542 E C -0.211 176.385 176.600 -0.008 0.000 1.046 542 E CA -0.483 55.912 56.400 -0.009 0.000 0.811 542 E CB 0.981 30.676 29.700 -0.008 0.000 1.296 542 E HN 0.645 nan 8.360 nan 0.000 0.421 543 E N 0.731 120.927 120.200 -0.008 0.000 2.152 543 E HA -0.040 4.310 4.350 0.000 0.000 0.192 543 E C 1.068 177.664 176.600 -0.006 0.000 0.983 543 E CA 0.663 57.059 56.400 -0.007 0.000 0.818 543 E CB 0.306 30.002 29.700 -0.007 0.000 0.758 543 E HN 0.418 nan 8.360 nan 0.000 0.467 544 G N 1.149 109.946 108.800 -0.006 0.000 4.291 544 G HA2 0.376 4.336 3.960 0.000 0.000 0.304 544 G HA3 0.376 4.336 3.960 0.000 0.000 0.304 544 G C 0.214 175.112 174.900 -0.004 0.000 1.264 544 G CA -0.346 44.751 45.100 -0.005 0.000 1.039 544 G HN -0.051 nan 8.290 nan 0.000 0.578 545 L N 0.206 121.426 121.223 -0.005 0.000 2.456 545 L HA 0.601 4.941 4.340 0.000 0.000 0.257 545 L C 1.357 178.225 176.870 -0.004 0.000 1.162 545 L CA -0.613 54.225 54.840 -0.004 0.000 0.808 545 L CB 1.076 43.132 42.059 -0.005 0.000 1.136 545 L HN 0.241 nan 8.230 nan 0.000 0.466 546 G N 0.155 108.953 108.800 -0.003 0.000 2.641 546 G HA2 0.160 4.120 3.960 0.000 0.000 0.239 546 G HA3 0.160 4.120 3.960 0.000 0.000 0.239 546 G C -0.176 174.722 174.900 -0.003 0.000 1.402 546 G CA -0.747 44.351 45.100 -0.003 0.000 1.046 546 G HN 0.602 nan 8.290 nan 0.000 0.565 547 N N -0.199 118.499 118.700 -0.003 0.000 2.454 547 N HA 0.121 4.862 4.740 0.000 0.000 0.254 547 N C -0.412 175.096 175.510 -0.003 0.000 1.228 547 N CA 0.553 53.600 53.050 -0.004 0.000 0.900 547 N CB 1.141 39.627 38.487 -0.003 0.000 1.089 547 N HN 0.208 nan 8.380 nan 0.000 0.449 548 I N 1.036 121.603 120.570 -0.006 0.000 2.603 548 I HA 0.381 4.551 4.170 0.000 0.000 0.300 548 I C 0.352 176.464 176.117 -0.008 0.000 1.017 548 I CA -0.744 60.553 61.300 -0.006 0.000 1.098 548 I CB 2.145 40.139 38.000 -0.010 0.000 1.279 548 I HN 0.240 nan 8.210 nan 0.000 0.437 549 R N 4.321 124.820 120.500 -0.003 0.000 2.513 549 R HA 0.756 5.096 4.340 0.000 0.000 0.301 549 R C -1.383 174.916 176.300 -0.002 0.000 0.968 549 R CA -0.570 55.526 56.100 -0.006 0.000 0.872 549 R CB 1.813 32.112 30.300 -0.001 0.000 1.177 549 R HN 0.749 nan 8.270 nan 0.000 0.444 550 A N 4.836 127.647 122.820 -0.015 0.000 2.260 550 A HA 0.355 4.675 4.320 0.000 0.000 0.312 550 A C -0.791 176.782 177.584 -0.017 0.000 1.321 550 A CA -0.750 51.280 52.037 -0.011 0.000 0.928 550 A CB 0.399 19.378 19.000 -0.034 0.000 1.158 550 A HN 0.801 nan 8.150 nan 0.000 0.542 551 N N 1.873 120.584 118.700 0.018 0.000 2.437 551 N HA 0.231 4.971 4.740 0.000 0.000 0.259 551 N C -0.832 174.665 175.510 -0.022 0.000 0.983 551 N CA 0.019 53.052 53.050 -0.028 0.000 0.937 551 N CB 1.801 40.338 38.487 0.082 0.000 1.122 551 N HN 0.506 nan 8.380 nan 0.000 0.499 552 S N 2.702 118.305 115.700 -0.161 0.000 2.442 552 S HA 0.595 5.065 4.470 0.000 0.000 0.297 552 S C -1.013 173.436 174.600 -0.252 0.000 1.131 552 S CA -0.546 57.626 58.200 -0.045 0.000 1.092 552 S CB 0.085 63.297 63.200 0.021 0.000 0.998 552 S HN 0.304 nan 8.310 nan 0.000 0.478 553 F N 2.256 122.267 119.950 0.102 0.000 2.520 553 F HA 0.618 5.145 4.527 0.000 0.000 0.322 553 F C 1.369 177.101 175.800 -0.114 0.000 1.103 553 F CA -0.044 57.961 58.000 0.009 0.000 0.926 553 F CB 1.947 40.941 39.000 -0.011 0.000 1.154 553 F HN 0.814 nan 8.300 nan 0.000 0.453 554 G N 1.184 109.982 108.800 -0.003 0.000 2.184 554 G HA2 -0.310 3.650 3.960 0.000 0.000 0.264 554 G HA3 -0.310 3.650 3.960 0.000 0.000 0.264 554 G C -0.583 174.078 174.900 -0.399 0.000 0.975 554 G CA 0.111 45.064 45.100 -0.246 0.000 0.642 554 G HN 0.545 nan 8.290 nan 0.000 0.536 555 Y N -0.843 119.480 120.300 0.038 0.000 2.602 555 Y HA 0.563 5.113 4.550 0.000 0.000 0.342 555 Y C 0.750 176.653 175.900 0.005 0.000 1.029 555 Y CA -1.190 56.926 58.100 0.026 0.000 1.080 555 Y CB 1.076 39.554 38.460 0.031 0.000 1.284 555 Y HN -0.059 nan 8.280 nan 0.000 0.485 556 D N 0.305 120.831 120.400 0.210 0.000 2.340 556 D HA 0.056 4.696 4.640 0.000 0.000 0.220 556 D C -0.296 176.055 176.300 0.085 0.000 1.039 556 D CA 0.541 54.609 54.000 0.114 0.000 0.866 556 D CB 0.328 41.192 40.800 0.105 0.000 0.913 556 D HN 0.451 nan 8.370 nan 0.000 0.523 557 S N -0.841 114.906 115.700 0.079 0.000 2.607 557 S HA 0.744 5.214 4.470 0.000 0.000 0.273 557 S C -0.935 173.634 174.600 -0.051 0.000 1.148 557 S CA -0.996 57.168 58.200 -0.060 0.000 0.833 557 S CB 2.715 65.822 63.200 -0.155 0.000 1.130 557 S HN 0.008 nan 8.310 nan 0.000 0.470 558 A N 0.410 123.162 122.820 -0.113 0.000 2.374 558 A HA 1.013 5.333 4.320 0.000 0.000 0.317 558 A C -0.248 177.275 177.584 -0.101 0.000 1.094 558 A CA -0.559 51.428 52.037 -0.083 0.000 0.765 558 A CB 1.282 20.228 19.000 -0.091 0.000 1.268 558 A HN 2.028 nan 8.150 nan 0.000 0.438 559 A N 1.171 123.920 122.820 -0.118 0.000 2.549 559 A HA 0.761 5.082 4.320 0.000 0.000 0.297 559 A C -1.248 176.200 177.584 -0.226 0.000 1.061 559 A CA -0.326 51.566 52.037 -0.242 0.000 0.690 559 A CB 1.010 19.830 19.000 -0.300 0.000 1.287 559 A HN 0.776 nan 8.150 nan 0.000 0.402 560 I N 2.070 122.466 120.570 -0.290 0.000 2.466 560 I HA 0.267 4.437 4.170 0.000 0.000 0.279 560 I C -0.353 175.613 176.117 -0.251 0.000 1.033 560 I CA -0.240 60.938 61.300 -0.202 0.000 1.123 560 I CB 1.681 39.594 38.000 -0.146 0.000 1.237 560 I HN 0.598 nan 8.210 nan 0.000 0.460 561 K N 6.052 126.328 120.400 -0.207 0.000 2.098 561 K HA 0.752 5.072 4.320 0.000 0.000 0.258 561 K C -1.139 175.395 176.600 -0.110 0.000 0.973 561 K CA -0.768 55.406 56.287 -0.188 0.000 0.898 561 K CB 2.028 34.431 32.500 -0.162 0.000 1.057 561 K HN 0.304 nan 8.250 nan 0.000 0.447 562 L N 1.755 122.921 121.223 -0.095 0.000 2.365 562 L HA 0.527 4.867 4.340 0.000 0.000 0.273 562 L C -0.434 176.407 176.870 -0.049 0.000 1.000 562 L CA -0.481 54.325 54.840 -0.056 0.000 0.819 562 L CB 1.760 43.788 42.059 -0.052 0.000 1.284 562 L HN 0.491 nan 8.230 nan 0.000 0.418 563 R N 3.305 123.790 120.500 -0.025 0.000 2.514 563 R HA 0.619 4.959 4.340 0.000 0.000 0.296 563 R C -1.497 174.797 176.300 -0.009 0.000 1.012 563 R CA -0.480 55.584 56.100 -0.060 0.000 0.897 563 R CB 1.221 31.455 30.300 -0.110 0.000 1.184 563 R HN 0.639 nan 8.270 nan 0.000 0.440 564 I N 4.954 125.500 120.570 -0.040 0.000 2.291 564 I HA 0.162 4.332 4.170 0.000 0.000 0.290 564 I C 0.571 176.677 176.117 -0.017 0.000 1.050 564 I CA -0.592 60.718 61.300 0.015 0.000 1.245 564 I CB 1.257 39.256 38.000 -0.001 0.000 1.405 564 I HN 0.746 nan 8.210 nan 0.000 0.478 565 H N 3.847 122.911 119.070 -0.010 0.000 2.456 565 H HA -0.143 4.413 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 1.373 57.417 56.048 -0.006 0.000 1.322 565 H CB 0.077 29.835 29.762 -0.005 0.000 1.388 565 H HN 0.499 nan 8.280 nan 0.000 0.538 566 K N 0.205 120.658 120.400 0.088 0.000 2.097 566 K HA -0.118 4.202 4.320 0.000 0.000 0.205 566 K C 1.875 178.484 176.600 0.016 0.000 1.050 566 K CA 0.901 57.216 56.287 0.046 0.000 0.938 566 K CB -0.062 32.460 32.500 0.036 0.000 0.718 566 K HN 0.193 nan 8.250 nan 0.000 0.442 567 L N -0.345 120.876 121.223 -0.003 0.000 2.049 567 L HA 0.084 4.424 4.340 0.000 0.000 0.203 567 L C 0.276 177.126 176.870 -0.034 0.000 1.074 567 L CA 1.241 56.070 54.840 -0.019 0.000 0.749 567 L CB 0.285 42.327 42.059 -0.027 0.000 0.907 567 L HN 0.093 nan 8.230 nan 0.000 0.439 568 S N -1.958 113.701 115.700 -0.068 0.000 2.563 568 S HA 0.297 4.767 4.470 0.000 0.000 0.279 568 S C 0.103 174.586 174.600 -0.194 0.000 1.155 568 S CA -0.738 57.408 58.200 -0.091 0.000 0.928 568 S CB 1.049 64.201 63.200 -0.080 0.000 1.107 568 S HN 0.239 nan 8.310 nan 0.000 0.462 569 K N 1.574 121.885 120.400 -0.148 0.000 2.361 569 K HA 0.043 4.363 4.320 0.000 0.000 0.196 569 K C 1.529 178.020 176.600 -0.181 0.000 1.039 569 K CA 1.258 57.416 56.287 -0.214 0.000 1.001 569 K CB 0.057 32.580 32.500 0.038 0.000 0.795 569 K HN 0.786 nan 8.250 nan 0.000 0.495 570 T N -1.924 112.562 114.554 -0.113 0.000 2.990 570 T HA 0.244 4.594 4.350 0.000 0.000 0.250 570 T C 0.607 175.263 174.700 -0.072 0.000 1.041 570 T CA -0.231 61.826 62.100 -0.070 0.000 1.010 570 T CB 0.132 68.980 68.868 -0.033 0.000 1.003 570 T HN -0.110 nan 8.240 nan 0.000 0.499 571 L N 2.029 123.197 121.223 -0.091 0.000 2.346 571 L HA 0.536 4.877 4.340 0.000 0.000 0.276 571 L C -0.828 175.990 176.870 -0.086 0.000 1.006 571 L CA -1.189 53.610 54.840 -0.069 0.000 0.817 571 L CB 1.842 43.871 42.059 -0.049 0.000 1.272 571 L HN 0.053 nan 8.230 nan 0.000 0.421 572 D N 0.812 121.175 120.400 -0.062 0.000 2.389 572 D HA 0.052 4.692 4.640 0.000 0.000 0.247 572 D C 0.896 177.165 176.300 -0.051 0.000 1.128 572 D CA 0.134 54.095 54.000 -0.064 0.000 0.884 572 D CB 1.841 42.610 40.800 -0.053 0.000 1.194 572 D HN 0.633 nan 8.370 nan 0.000 0.441 573 S N 1.067 116.733 115.700 -0.056 0.000 2.478 573 S HA 0.225 4.695 4.470 0.000 0.000 0.222 573 S C 0.897 175.476 174.600 -0.035 0.000 1.008 573 S CA 0.122 58.296 58.200 -0.043 0.000 0.928 573 S CB 0.553 63.727 63.200 -0.043 0.000 0.781 573 S HN 0.609 nan 8.310 nan 0.000 0.518 574 G N -0.541 108.232 108.800 -0.044 0.000 2.576 574 G HA2 0.693 4.653 3.960 0.000 0.000 0.290 574 G HA3 0.693 4.653 3.960 0.000 0.000 0.290 574 G C -1.675 173.172 174.900 -0.088 0.000 1.442 574 G CA -0.301 44.773 45.100 -0.043 0.000 0.792 574 G HN 0.902 nan 8.290 nan 0.000 0.491 575 A N -0.907 121.849 122.820 -0.107 0.000 2.608 575 A HA 0.762 5.083 4.320 0.000 0.000 0.292 575 A C -2.178 175.267 177.584 -0.231 0.000 1.066 575 A CA -0.567 51.311 52.037 -0.265 0.000 0.676 575 A CB 1.832 20.504 19.000 -0.546 0.000 1.277 575 A HN 2.000 nan 8.150 nan 0.000 0.413 576 L N 1.281 122.313 121.223 -0.318 0.000 2.342 576 L HA 0.804 5.144 4.340 0.000 0.000 0.276 576 L C -1.762 174.930 176.870 -0.295 0.000 0.997 576 L CA -0.317 54.411 54.840 -0.187 0.000 0.838 576 L CB 0.497 42.481 42.059 -0.124 0.000 1.224 576 L HN 0.626 nan 8.230 nan 0.000 0.416 577 Y N 2.065 122.285 120.300 -0.133 0.000 2.587 577 Y HA 0.736 5.286 4.550 0.000 0.000 0.337 577 Y C 0.212 175.900 175.900 -0.352 0.000 1.065 577 Y CA -0.588 57.331 58.100 -0.302 0.000 1.126 577 Y CB 2.345 40.532 38.460 -0.456 0.000 1.279 577 Y HN 0.556 nan 8.280 nan 0.000 0.489 578 S N 0.466 115.992 115.700 -0.290 0.000 2.647 578 S HA 0.557 5.027 4.470 0.000 0.000 0.300 578 S C -1.824 172.488 174.600 -0.480 0.000 1.129 578 S CA -0.520 57.510 58.200 -0.284 0.000 1.029 578 S CB 0.052 63.161 63.200 -0.152 0.000 1.007 578 S HN 0.708 nan 8.310 nan 0.000 0.484 579 H N 2.565 121.398 119.070 -0.396 0.000 2.572 579 H HA 0.504 5.060 4.556 0.000 0.000 0.359 579 H C -0.145 175.050 175.328 -0.222 0.000 1.134 579 H CA -0.729 55.076 56.048 -0.406 0.000 1.187 579 H CB 1.284 30.568 29.762 -0.798 0.000 1.597 579 H HN 0.524 nan 8.280 nan 0.000 0.524 580 I N 2.190 122.788 120.570 0.047 0.000 2.648 580 I HA -0.060 4.110 4.170 0.000 0.000 0.284 580 I C 0.026 176.217 176.117 0.123 0.000 1.153 580 I CA 0.660 61.998 61.300 0.063 0.000 1.426 580 I CB 0.206 38.235 38.000 0.048 0.000 1.381 580 I HN 0.600 nan 8.210 nan 0.000 0.571 581 N N 4.398 123.163 118.700 0.109 0.000 2.425 581 N HA 0.447 5.188 4.740 0.000 0.000 0.268 581 N C 0.537 176.066 175.510 0.033 0.000 0.991 581 N CA 0.387 53.488 53.050 0.086 0.000 0.931 581 N CB 1.532 40.057 38.487 0.063 0.000 1.130 581 N HN 0.919 nan 8.380 nan 0.000 0.493 582 G N 1.706 110.515 108.800 0.015 0.000 2.652 582 G HA2 -0.174 3.786 3.960 0.000 0.000 0.278 582 G HA3 -0.174 3.786 3.960 0.000 0.000 0.278 582 G C 0.136 175.046 174.900 0.016 0.000 1.263 582 G CA -0.189 44.915 45.100 0.006 0.000 0.966 582 G HN 0.878 nan 8.290 nan 0.000 0.544 583 G N -1.018 107.790 108.800 0.013 0.000 2.975 583 G HA2 0.814 4.774 3.960 0.000 0.000 0.291 583 G HA3 0.814 4.774 3.960 0.000 0.000 0.291 583 G C 0.110 175.017 174.900 0.012 0.000 1.334 583 G CA 0.800 45.909 45.100 0.014 0.000 0.843 583 G HN 2.112 nan 8.290 nan 0.000 0.548 584 A N -1.303 121.522 122.820 0.009 0.000 2.520 584 A HA 0.501 4.821 4.320 0.000 0.000 0.235 584 A C 1.649 179.235 177.584 0.003 0.000 1.065 584 A CA 1.551 53.590 52.037 0.004 0.000 0.764 584 A CB -0.504 18.498 19.000 0.003 0.000 1.002 584 A HN 2.702 nan 8.150 nan 0.000 0.502 585 G N 0.816 109.616 108.800 0.000 0.000 2.168 585 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 585 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 585 G C 1.060 175.961 174.900 0.002 0.000 0.997 585 G CA 1.436 46.537 45.100 0.000 0.000 0.708 585 G HN 2.090 nan 8.290 nan 0.000 0.520 586 S N -0.851 114.852 115.700 0.004 0.000 2.489 586 S HA 0.353 4.823 4.470 0.000 0.000 0.228 586 S C 2.328 176.931 174.600 0.006 0.000 0.995 586 S CA 1.302 59.505 58.200 0.005 0.000 0.934 586 S CB -0.056 63.148 63.200 0.008 0.000 0.771 586 S HN 2.307 nan 8.310 nan 0.000 0.522 587 G N 0.460 109.263 108.800 0.005 0.000 2.179 587 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 587 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 587 G C -0.000 174.907 174.900 0.011 0.000 1.010 587 G CA 0.482 45.585 45.100 0.005 0.000 0.736 587 G HN 1.154 nan 8.290 nan 0.000 0.513 588 S N -1.010 114.700 115.700 0.017 0.000 2.540 588 S HA 0.956 5.426 4.470 0.000 0.000 0.275 588 S C -0.213 174.416 174.600 0.048 0.000 1.123 588 S CA 0.749 58.967 58.200 0.030 0.000 0.907 588 S CB 1.794 65.010 63.200 0.026 0.000 1.081 588 S HN 1.987 nan 8.310 nan 0.000 0.476 589 A N 2.539 125.401 122.820 0.071 0.000 2.609 589 A HA 0.804 5.124 4.320 0.000 0.000 0.291 589 A C -1.870 175.821 177.584 0.178 0.000 1.096 589 A CA -0.755 51.338 52.037 0.094 0.000 0.684 589 A CB 1.026 20.038 19.000 0.020 0.000 1.282 589 A HN 1.487 nan 8.150 nan 0.000 0.412 590 Y N -0.850 119.500 120.300 0.084 0.000 2.446 590 Y HA 0.808 5.358 4.550 0.000 0.000 0.345 590 Y C -0.290 175.694 175.900 0.140 0.000 0.984 590 Y CA -0.793 57.372 58.100 0.108 0.000 1.058 590 Y CB 1.543 40.084 38.460 0.135 0.000 1.220 590 Y HN 0.445 nan 8.280 nan 0.000 0.455 591 T N 5.056 119.741 114.554 0.218 0.000 2.795 591 T HA 0.409 4.759 4.350 0.000 0.000 0.282 591 T C -0.870 173.962 174.700 0.221 0.000 0.980 591 T CA -0.738 61.435 62.100 0.121 0.000 1.012 591 T CB 0.898 69.814 68.868 0.081 0.000 0.936 591 T HN 0.785 nan 8.240 nan 0.000 0.457 592 Q N 2.284 122.208 119.800 0.205 0.000 2.347 592 Q HA 0.721 5.061 4.340 0.000 0.000 0.271 592 Q C -1.763 174.357 176.000 0.199 0.000 1.064 592 Q CA -1.143 54.811 55.803 0.252 0.000 0.800 592 Q CB 1.579 30.530 28.738 0.355 0.000 1.304 592 Q HN 0.400 nan 8.270 nan 0.000 0.438 593 L N 2.994 124.297 121.223 0.135 0.000 2.305 593 L HA 0.618 4.958 4.340 0.000 0.000 0.284 593 L C -0.660 176.259 176.870 0.081 0.000 1.013 593 L CA 0.254 55.141 54.840 0.079 0.000 0.819 593 L CB 1.877 43.960 42.059 0.041 0.000 1.227 593 L HN 0.985 nan 8.230 nan 0.000 0.417 594 T N 1.977 116.580 114.554 0.082 0.000 2.940 594 T HA 0.990 5.340 4.350 0.000 0.000 0.288 594 T C -0.583 174.131 174.700 0.024 0.000 1.045 594 T CA -0.368 61.776 62.100 0.073 0.000 1.018 594 T CB 1.926 70.883 68.868 0.149 0.000 1.151 594 T HN 0.892 nan 8.240 nan 0.000 0.529 595 A N 1.010 123.837 122.820 0.011 0.000 2.549 595 A HA 0.710 5.030 4.320 0.000 0.000 0.297 595 A C -0.861 176.715 177.584 -0.014 0.000 1.061 595 A CA -0.956 51.074 52.037 -0.012 0.000 0.690 595 A CB 1.191 20.174 19.000 -0.028 0.000 1.287 595 A HN 1.128 nan 8.150 nan 0.000 0.402 596 I N 1.286 121.844 120.570 -0.020 0.000 2.519 596 I HA 0.576 4.746 4.170 0.000 0.000 0.287 596 I C 0.111 176.208 176.117 -0.033 0.000 1.047 596 I CA 0.292 61.578 61.300 -0.023 0.000 1.381 596 I CB 1.218 39.204 38.000 -0.024 0.000 1.417 596 I HN 0.620 nan 8.210 nan 0.000 0.540 597 S N 4.219 119.899 115.700 -0.034 0.000 2.543 597 S HA 0.563 5.034 4.470 0.000 0.000 0.271 597 S C 0.020 174.601 174.600 -0.033 0.000 1.148 597 S CA 0.136 58.312 58.200 -0.040 0.000 0.914 597 S CB 1.310 64.479 63.200 -0.052 0.000 1.096 597 S HN 1.291 nan 8.310 nan 0.000 0.471 598 G N 2.611 111.394 108.800 -0.029 0.000 2.273 598 G HA2 -0.236 3.725 3.960 0.000 0.000 0.280 598 G HA3 -0.236 3.725 3.960 0.000 0.000 0.280 598 G C 0.516 175.404 174.900 -0.020 0.000 1.047 598 G CA 0.722 45.808 45.100 -0.022 0.000 0.869 598 G HN 1.804 nan 8.290 nan 0.000 0.502 599 S N -2.361 113.326 115.700 -0.021 0.000 3.445 599 S HA -0.225 4.245 4.470 0.000 0.000 0.319 599 S C 0.817 175.406 174.600 -0.019 0.000 1.209 599 S CA 1.576 59.764 58.200 -0.020 0.000 0.934 599 S CB -1.309 61.881 63.200 -0.017 0.000 0.999 599 S HN 1.532 nan 8.310 nan 0.000 0.582 600 T N 3.423 117.966 114.554 -0.019 0.000 2.821 600 T HA 0.414 4.764 4.350 0.000 0.000 0.307 600 T C -2.304 172.388 174.700 -0.013 0.000 1.034 600 T CA -1.227 60.863 62.100 -0.017 0.000 0.953 600 T CB 1.549 70.404 68.868 -0.021 0.000 0.968 600 T HN 0.033 nan 8.240 nan 0.000 0.462 601 P HA 0.113 nan 4.420 nan 0.000 0.266 601 P C -0.114 177.200 177.300 0.024 0.000 1.195 601 P CA 0.235 63.340 63.100 0.009 0.000 0.768 601 P CB 0.454 32.163 31.700 0.015 0.000 0.838 602 D N 0.453 120.878 120.400 0.042 0.000 3.041 602 D HA -0.211 4.429 4.640 0.000 0.000 0.220 602 D C 1.285 177.592 176.300 0.012 0.000 1.157 602 D CA 1.371 55.408 54.000 0.062 0.000 0.876 602 D CB -1.716 39.146 40.800 0.103 0.000 1.107 602 D HN 0.518 nan 8.370 nan 0.000 0.422 603 A N -0.502 122.312 122.820 -0.010 0.000 1.940 603 A HA 0.056 4.376 4.320 0.000 0.000 0.219 603 A C 1.205 178.760 177.584 -0.049 0.000 1.176 603 A CA 1.435 53.452 52.037 -0.034 0.000 0.631 603 A CB 0.387 19.364 19.000 -0.038 0.000 0.814 603 A HN 0.229 nan 8.150 nan 0.000 0.446 604 V N 0.067 119.956 119.914 -0.041 0.000 2.604 604 V HA 0.626 4.746 4.120 0.000 0.000 0.305 604 V C -0.342 175.735 176.094 -0.029 0.000 1.043 604 V CA 0.033 62.300 62.300 -0.056 0.000 0.888 604 V CB 1.548 33.332 31.823 -0.065 0.000 0.995 604 V HN 0.615 nan 8.190 nan 0.000 0.429 605 S N 3.985 119.664 115.700 -0.035 0.000 2.547 605 S HA 0.760 5.231 4.470 0.000 0.000 0.270 605 S C -1.390 173.208 174.600 -0.003 0.000 1.150 605 S CA -0.753 57.449 58.200 0.002 0.000 0.850 605 S CB 1.797 65.022 63.200 0.041 0.000 1.118 605 S HN 0.820 nan 8.310 nan 0.000 0.461 606 L N 1.388 122.627 121.223 0.027 0.000 2.307 606 L HA 0.819 5.159 4.340 0.000 0.000 0.284 606 L C -1.302 175.613 176.870 0.074 0.000 1.023 606 L CA -0.429 54.429 54.840 0.031 0.000 0.810 606 L CB 1.268 43.343 42.059 0.027 0.000 1.231 606 L HN 0.801 nan 8.230 nan 0.000 0.423 607 K N 3.498 123.941 120.400 0.072 0.000 2.328 607 K HA 0.734 5.054 4.320 0.000 0.000 0.246 607 K C -1.467 175.209 176.600 0.127 0.000 0.955 607 K CA -0.569 55.803 56.287 0.142 0.000 0.817 607 K CB 2.427 34.989 32.500 0.103 0.000 1.208 607 K HN 0.302 nan 8.250 nan 0.000 0.432 608 V N 2.589 122.612 119.914 0.181 0.000 2.482 608 V HA 0.381 4.501 4.120 0.000 0.000 0.295 608 V C 0.186 176.387 176.094 0.179 0.000 1.026 608 V CA -0.845 61.539 62.300 0.140 0.000 0.856 608 V CB 1.053 32.942 31.823 0.110 0.000 1.001 608 V HN 0.953 nan 8.190 nan 0.000 0.424 609 N N 2.714 121.492 118.700 0.129 0.000 2.869 609 N HA -0.191 4.549 4.740 0.000 0.000 0.249 609 N C 0.296 175.868 175.510 0.103 0.000 1.104 609 N CA 0.216 53.334 53.050 0.114 0.000 0.760 609 N CB -0.559 38.000 38.487 0.119 0.000 1.108 609 N HN 0.980 nan 8.380 nan 0.000 0.555 610 H N 1.926 120.944 119.070 -0.087 0.000 2.964 610 H HA 0.001 4.557 4.556 0.000 0.000 0.328 610 H C 0.572 175.779 175.328 -0.202 0.000 1.030 610 H CA 1.449 57.265 56.048 -0.386 0.000 1.445 610 H CB 0.519 29.954 29.762 -0.544 0.000 1.449 610 H HN 0.207 nan 8.280 nan 0.000 0.581 611 K N 3.339 123.308 120.400 -0.720 0.000 3.088 611 K HA -0.267 4.053 4.320 0.000 0.000 0.273 611 K C 0.115 176.614 176.600 -0.169 0.000 1.111 611 K CA 1.108 57.135 56.287 -0.433 0.000 0.803 611 K CB -0.938 31.291 32.500 -0.451 0.000 1.226 611 K HN 0.919 nan 8.250 nan 0.000 0.485 612 D N -1.285 119.061 120.400 -0.090 0.000 2.911 612 D HA -0.226 4.414 4.640 0.000 0.000 0.227 612 D C 1.066 177.355 176.300 -0.018 0.000 1.164 612 D CA 1.357 55.342 54.000 -0.025 0.000 0.782 612 D CB -1.320 39.468 40.800 -0.019 0.000 1.094 612 D HN 0.590 nan 8.370 nan 0.000 0.425 613 C N -1.164 118.123 119.300 -0.022 0.000 2.456 613 C HA 0.224 4.684 4.460 0.000 0.000 0.279 613 C C 1.642 176.641 174.990 0.014 0.000 1.427 613 C CA 0.619 59.635 59.018 -0.003 0.000 1.778 613 C CB -0.715 27.028 27.740 0.004 0.000 1.842 613 C HN 0.537 nan 8.230 nan 0.000 0.531 614 R N 0.089 120.603 120.500 0.024 0.000 3.878 614 R HA -0.123 4.217 4.340 0.000 0.000 0.330 614 R C 0.490 176.812 176.300 0.037 0.000 1.186 614 R CA 0.624 56.744 56.100 0.032 0.000 0.885 614 R CB -2.289 28.026 30.300 0.024 0.000 1.377 614 R HN 0.827 nan 8.270 nan 0.000 0.523 615 G N -0.773 108.052 108.800 0.041 0.000 2.630 615 G HA2 0.783 4.743 3.960 0.000 0.000 0.296 615 G HA3 0.783 4.743 3.960 0.000 0.000 0.296 615 G C -1.167 173.765 174.900 0.053 0.000 1.285 615 G CA -0.094 45.033 45.100 0.044 0.000 0.958 615 G HN 0.255 nan 8.290 nan 0.000 0.479 616 A N 0.020 122.872 122.820 0.053 0.000 2.290 616 A HA 0.672 4.992 4.320 0.000 0.000 0.310 616 A C -0.040 177.573 177.584 0.048 0.000 1.202 616 A CA -0.494 51.577 52.037 0.056 0.000 0.837 616 A CB 0.880 19.914 19.000 0.056 0.000 1.139 616 A HN 0.629 nan 8.150 nan 0.000 0.509 617 E N 2.810 123.031 120.200 0.035 0.000 2.146 617 E HA 0.503 4.853 4.350 0.000 0.000 0.282 617 E C -1.234 175.378 176.600 0.020 0.000 0.989 617 E CA -0.295 56.113 56.400 0.013 0.000 0.799 617 E CB 0.515 30.190 29.700 -0.042 0.000 1.088 617 E HN 0.591 nan 8.360 nan 0.000 0.397 618 I N 6.922 127.520 120.570 0.048 0.000 2.378 618 I HA 0.333 4.503 4.170 0.000 0.000 0.291 618 I C -1.922 174.233 176.117 0.064 0.000 0.992 618 I CA -2.189 59.147 61.300 0.059 0.000 1.154 618 I CB 1.584 39.641 38.000 0.095 0.000 1.315 618 I HN 0.464 nan 8.210 nan 0.000 0.448 619 P HA 0.294 nan 4.420 nan 0.000 0.280 619 P C -1.159 176.157 177.300 0.027 0.000 1.244 619 P CA -0.138 62.908 63.100 -0.091 0.000 0.784 619 P CB 0.680 32.314 31.700 -0.110 0.000 0.913 620 F N 0.296 120.265 119.950 0.032 0.000 2.579 620 F HA 0.551 5.078 4.527 0.000 0.000 0.324 620 F C -0.406 175.461 175.800 0.111 0.000 1.058 620 F CA -1.840 56.218 58.000 0.096 0.000 0.944 620 F CB 0.368 39.456 39.000 0.145 0.000 1.245 620 F HN -0.018 nan 8.300 nan 0.000 0.477 621 V N 2.804 122.979 119.914 0.436 0.000 2.540 621 V HA 0.063 4.183 4.120 0.000 0.000 0.297 621 V C -1.526 174.862 176.094 0.490 0.000 1.024 621 V CA -0.741 61.766 62.300 0.346 0.000 1.105 621 V CB 0.607 32.666 31.823 0.392 0.000 0.938 621 V HN 0.713 nan 8.190 nan 0.000 0.482 622 P HA 0.016 nan 4.420 nan 0.000 0.234 622 P C 0.094 177.655 177.300 0.436 0.000 1.167 622 P CA 0.984 64.264 63.100 0.301 0.000 0.763 622 P CB 0.323 32.082 31.700 0.098 0.000 0.835 623 D N -2.015 118.632 120.400 0.412 0.000 2.812 623 D HA 0.206 4.846 4.640 0.000 0.000 0.318 623 D C -0.514 175.983 176.300 0.328 0.000 1.234 623 D CA -0.768 53.444 54.000 0.354 0.000 0.989 623 D CB 1.140 42.079 40.800 0.232 0.000 1.442 623 D HN -0.374 nan 8.370 nan 0.000 0.537 624 I N 1.613 122.292 120.570 0.182 0.000 2.662 624 I HA 0.166 4.336 4.170 0.000 0.000 0.285 624 I C 0.752 176.717 176.117 -0.253 0.000 1.161 624 I CA -0.126 61.155 61.300 -0.032 0.000 1.415 624 I CB -0.613 37.364 38.000 -0.039 0.000 1.385 624 I HN 0.316 nan 8.210 nan 0.000 0.552 625 A N 5.737 128.141 122.820 -0.693 0.000 2.409 625 A HA 0.285 4.605 4.320 0.000 0.000 0.262 625 A C 0.629 177.842 177.584 -0.618 0.000 1.113 625 A CA -0.171 51.608 52.037 -0.429 0.000 0.790 625 A CB 0.326 19.167 19.000 -0.266 0.000 1.046 625 A HN 0.751 nan 8.150 nan 0.000 0.496 626 S N 1.012 116.111 115.700 -1.002 0.000 2.592 626 S HA 0.141 4.611 4.470 0.000 0.000 0.271 626 S C 0.785 175.055 174.600 -0.550 0.000 1.326 626 S CA -0.488 57.221 58.200 -0.818 0.000 1.024 626 S CB 0.356 62.933 63.200 -1.038 0.000 0.921 626 S HN 0.652 nan 8.310 nan 0.000 0.527 627 D N 1.849 122.068 120.400 -0.302 0.000 2.190 627 D HA -0.139 4.501 4.640 0.000 0.000 0.200 627 D C 1.395 177.645 176.300 -0.083 0.000 0.992 627 D CA 1.458 55.370 54.000 -0.147 0.000 0.854 627 D CB -0.226 40.517 40.800 -0.096 0.000 0.936 627 D HN 0.821 nan 8.370 nan 0.000 0.462 628 D N -0.447 119.887 120.400 -0.110 0.000 2.363 628 D HA -0.130 4.510 4.640 0.000 0.000 0.220 628 D C 1.925 178.341 176.300 0.194 0.000 0.994 628 D CA 0.093 54.106 54.000 0.021 0.000 0.890 628 D CB -1.018 39.794 40.800 0.020 0.000 0.906 628 D HN 0.332 nan 8.370 nan 0.000 0.530 629 F N 0.464 120.407 119.950 -0.012 0.000 2.234 629 F HA 0.067 4.594 4.527 0.000 0.000 0.299 629 F C 1.553 177.357 175.800 0.006 0.000 1.087 629 F CA -0.199 57.798 58.000 -0.004 0.000 1.340 629 F CB 0.245 39.240 39.000 -0.009 0.000 1.031 629 F HN -0.063 nan 8.300 nan 0.000 0.500 630 I N 1.020 121.714 120.570 0.207 0.000 2.395 630 I HA -0.022 4.148 4.170 0.000 0.000 0.289 630 I C 0.946 177.115 176.117 0.087 0.000 1.023 630 I CA 0.137 61.513 61.300 0.126 0.000 1.350 630 I CB 1.225 39.294 38.000 0.115 0.000 1.409 630 I HN -0.025 nan 8.210 nan 0.000 0.507 631 K N 4.702 125.139 120.400 0.062 0.000 2.108 631 K HA 0.093 4.413 4.320 0.000 0.000 0.204 631 K C -0.118 176.504 176.600 0.037 0.000 1.036 631 K CA 0.341 56.654 56.287 0.044 0.000 0.965 631 K CB 0.268 32.785 32.500 0.029 0.000 0.804 631 K HN 0.606 nan 8.250 nan 0.000 0.454 632 D N 0.759 121.179 120.400 0.033 0.000 2.217 632 D HA 0.169 4.809 4.640 0.000 0.000 0.248 632 D C -0.668 175.656 176.300 0.041 0.000 1.008 632 D CA -0.219 53.799 54.000 0.031 0.000 0.914 632 D CB 1.993 42.806 40.800 0.022 0.000 1.182 632 D HN 0.033 nan 8.370 nan 0.000 0.451 633 S N -0.019 115.704 115.700 0.038 0.000 2.579 633 S HA 0.101 4.571 4.470 0.000 0.000 0.275 633 S C 0.802 175.432 174.600 0.051 0.000 1.345 633 S CA -0.193 58.034 58.200 0.045 0.000 1.031 633 S CB 0.901 64.123 63.200 0.036 0.000 0.892 633 S HN 0.544 nan 8.310 nan 0.000 0.529 634 S N -0.176 115.563 115.700 0.065 0.000 3.748 634 S HA -0.166 4.304 4.470 0.000 0.000 0.329 634 S C -0.207 174.453 174.600 0.100 0.000 1.104 634 S CA 0.440 58.687 58.200 0.078 0.000 0.954 634 S CB -1.683 61.552 63.200 0.059 0.000 0.910 634 S HN 0.781 nan 8.310 nan 0.000 0.494 635 C N 1.151 120.518 119.300 0.113 0.000 2.889 635 C HA 0.926 5.386 4.460 0.000 0.000 0.307 635 C C -0.368 174.742 174.990 0.200 0.000 1.251 635 C CA -0.851 58.230 59.018 0.105 0.000 1.593 635 C CB 1.422 29.181 27.740 0.032 0.000 2.104 635 C HN 0.687 nan 8.230 nan 0.000 0.476 636 F N 1.036 121.024 119.950 0.065 0.000 2.576 636 F HA 0.872 5.399 4.527 0.000 0.000 0.313 636 F C -1.328 174.534 175.800 0.104 0.000 1.078 636 F CA -1.279 56.770 58.000 0.082 0.000 0.921 636 F CB 1.073 40.114 39.000 0.067 0.000 1.232 636 F HN 0.381 nan 8.300 nan 0.000 0.459 637 L N 5.588 126.975 121.223 0.274 0.000 2.372 637 L HA 0.645 4.985 4.340 0.000 0.000 0.273 637 L C -2.697 174.401 176.870 0.381 0.000 0.989 637 L CA -2.475 52.489 54.840 0.207 0.000 0.841 637 L CB 1.639 43.824 42.059 0.208 0.000 1.225 637 L HN 0.449 nan 8.230 nan 0.000 0.414 638 P HA 0.216 nan 4.420 nan 0.000 0.271 638 P C -1.771 175.794 177.300 0.442 0.000 1.216 638 P CA 0.196 63.508 63.100 0.352 0.000 0.776 638 P CB 0.536 32.427 31.700 0.318 0.000 0.881 639 Y N -0.018 120.415 120.300 0.222 0.000 2.588 639 Y HA 0.558 5.109 4.550 0.000 0.000 0.343 639 Y C -1.311 174.720 175.900 0.218 0.000 1.065 639 Y CA -1.574 56.695 58.100 0.282 0.000 1.038 639 Y CB 1.168 39.777 38.460 0.248 0.000 1.297 639 Y HN 0.422 nan 8.280 nan 0.000 0.467 640 W N 3.920 125.381 121.300 0.268 0.000 2.365 640 W HA 0.425 5.085 4.660 0.000 0.000 0.316 640 W C -1.108 175.499 176.519 0.146 0.000 1.164 640 W CA -0.416 56.975 57.345 0.078 0.000 1.204 640 W CB 1.708 31.327 29.460 0.264 0.000 1.213 640 W HN 0.902 nan 8.180 nan 0.000 0.539 641 E N 4.520 124.282 120.200 -0.731 0.000 2.489 641 E HA 0.015 4.365 4.350 0.000 0.000 0.232 641 E C 0.534 176.567 176.600 -0.946 0.000 0.990 641 E CA -0.173 55.893 56.400 -0.556 0.000 0.768 641 E CB 0.422 29.883 29.700 -0.398 0.000 1.270 641 E HN 0.605 nan 8.360 nan 0.000 0.423 642 N N 3.024 121.296 118.700 -0.713 0.000 2.149 642 N HA -0.230 4.511 4.740 0.000 0.000 0.188 642 N C 1.607 177.001 175.510 -0.194 0.000 1.019 642 N CA 1.895 54.737 53.050 -0.347 0.000 0.857 642 N CB 0.067 38.654 38.487 0.167 0.000 0.997 642 N HN 0.543 nan 8.380 nan 0.000 0.426 643 N N -0.507 118.097 118.700 -0.160 0.000 2.520 643 N HA -0.091 4.649 4.740 0.000 0.000 0.185 643 N C 0.620 176.055 175.510 -0.125 0.000 1.068 643 N CA 1.479 54.471 53.050 -0.098 0.000 0.911 643 N CB -0.315 38.133 38.487 -0.065 0.000 0.961 643 N HN 0.335 nan 8.380 nan 0.000 0.446 644 S N -2.937 112.633 115.700 -0.215 0.000 2.733 644 S HA 0.133 4.603 4.470 0.000 0.000 0.247 644 S C 0.020 174.477 174.600 -0.237 0.000 1.043 644 S CA 0.030 58.115 58.200 -0.192 0.000 1.066 644 S CB -0.464 62.624 63.200 -0.186 0.000 1.045 644 S HN 0.132 nan 8.310 nan 0.000 0.586 645 T N 1.424 115.768 114.554 -0.349 0.000 3.882 645 T HA -0.137 4.213 4.350 0.000 0.000 0.366 645 T C -0.118 174.325 174.700 -0.429 0.000 0.760 645 T CA 1.019 62.919 62.100 -0.335 0.000 1.931 645 T CB -2.332 66.531 68.868 -0.008 0.000 1.807 645 T HN 0.607 nan 8.240 nan 0.000 0.790 646 S N 0.183 115.439 115.700 -0.740 0.000 2.568 646 S HA 0.753 5.223 4.470 0.000 0.000 0.293 646 S C -0.129 174.122 174.600 -0.580 0.000 1.089 646 S CA -1.011 56.894 58.200 -0.492 0.000 0.945 646 S CB 1.906 64.897 63.200 -0.348 0.000 1.077 646 S HN 0.410 nan 8.310 nan 0.000 0.485 647 L N 2.722 123.764 121.223 -0.301 0.000 2.295 647 L HA 0.528 4.868 4.340 0.000 0.000 0.285 647 L C -0.195 176.470 176.870 -0.342 0.000 1.035 647 L CA -0.598 54.079 54.840 -0.272 0.000 0.806 647 L CB 0.917 42.871 42.059 -0.175 0.000 1.214 647 L HN 0.450 nan 8.230 nan 0.000 0.426 648 K N 2.614 122.690 120.400 -0.540 0.000 2.280 648 K HA 0.846 5.167 4.320 0.000 0.000 0.234 648 K C -0.952 175.348 176.600 -0.500 0.000 1.028 648 K CA -0.821 55.078 56.287 -0.647 0.000 0.882 648 K CB 2.115 33.911 32.500 -1.174 0.000 1.194 648 K HN 0.531 nan 8.250 nan 0.000 0.458 649 A N 1.294 123.971 122.820 -0.238 0.000 2.414 649 A HA 0.404 4.724 4.320 0.000 0.000 0.286 649 A C -1.379 176.372 177.584 0.277 0.000 1.073 649 A CA -0.679 51.421 52.037 0.104 0.000 0.727 649 A CB 0.753 19.792 19.000 0.064 0.000 1.215 649 A HN 0.474 nan 8.150 nan 0.000 0.430 650 L N 3.864 125.369 121.223 0.471 0.000 2.315 650 L HA 0.575 4.915 4.340 0.000 0.000 0.283 650 L C -0.729 176.299 176.870 0.263 0.000 1.089 650 L CA 0.226 55.274 54.840 0.346 0.000 0.833 650 L CB 0.850 43.064 42.059 0.259 0.000 1.170 650 L HN 0.399 nan 8.230 nan 0.000 0.442 651 V N 5.813 125.841 119.914 0.190 0.000 2.417 651 V HA 0.391 4.511 4.120 0.000 0.000 0.291 651 V C -0.028 176.139 176.094 0.121 0.000 1.024 651 V CA -0.833 61.571 62.300 0.172 0.000 0.861 651 V CB 1.546 33.440 31.823 0.118 0.000 0.985 651 V HN 0.723 nan 8.190 nan 0.000 0.436 652 K N 5.051 125.523 120.400 0.120 0.000 2.299 652 K HA 0.395 4.715 4.320 0.000 0.000 0.268 652 K C 0.122 176.768 176.600 0.077 0.000 1.075 652 K CA -0.534 55.803 56.287 0.084 0.000 0.936 652 K CB 0.487 33.032 32.500 0.075 0.000 1.228 652 K HN 0.589 nan 8.250 nan 0.000 0.454 653 K N 3.491 123.927 120.400 0.060 0.000 2.344 653 K HA -0.024 4.296 4.320 0.000 0.000 0.260 653 K C -1.847 174.780 176.600 0.044 0.000 0.988 653 K CA -1.302 55.015 56.287 0.050 0.000 0.909 653 K CB 0.267 32.788 32.500 0.036 0.000 0.968 653 K HN 0.334 nan 8.250 nan 0.000 0.505 654 P HA -0.199 nan 4.420 nan 0.000 0.219 654 P C 0.371 177.688 177.300 0.028 0.000 1.146 654 P CA 1.487 64.608 63.100 0.034 0.000 0.808 654 P CB -0.070 31.648 31.700 0.030 0.000 0.779 655 N N -2.206 116.509 118.700 0.025 0.000 2.398 655 N HA 0.069 4.809 4.740 0.000 0.000 0.188 655 N C 1.204 176.727 175.510 0.021 0.000 1.122 655 N CA 0.597 53.659 53.050 0.020 0.000 0.866 655 N CB -0.288 38.209 38.487 0.017 0.000 0.970 655 N HN 0.057 nan 8.380 nan 0.000 0.462 656 G N 0.156 108.972 108.800 0.026 0.000 2.195 656 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 656 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 656 G C -0.364 174.552 174.900 0.026 0.000 0.984 656 G CA -0.092 45.023 45.100 0.026 0.000 0.633 656 G HN 0.504 nan 8.290 nan 0.000 0.525 657 E N 0.290 120.505 120.200 0.025 0.000 2.343 657 E HA 0.566 4.916 4.350 0.000 0.000 0.269 657 E C 0.445 177.064 176.600 0.031 0.000 1.047 657 E CA -0.476 55.938 56.400 0.023 0.000 0.874 657 E CB 1.197 30.908 29.700 0.018 0.000 1.033 657 E HN 0.330 nan 8.360 nan 0.000 0.409 658 L N 2.324 123.563 121.223 0.028 0.000 2.357 658 L HA 0.546 4.887 4.340 0.000 0.000 0.273 658 L C -0.284 176.607 176.870 0.035 0.000 1.080 658 L CA -0.713 54.149 54.840 0.036 0.000 0.803 658 L CB 1.264 43.340 42.059 0.027 0.000 1.174 658 L HN 0.260 nan 8.230 nan 0.000 0.443 659 V N 3.549 123.492 119.914 0.049 0.000 2.969 659 V HA 0.453 4.574 4.120 0.000 0.000 0.304 659 V C -1.034 175.102 176.094 0.070 0.000 1.192 659 V CA -0.564 61.763 62.300 0.045 0.000 0.962 659 V CB 2.649 34.490 31.823 0.030 0.000 1.045 659 V HN 0.753 nan 8.190 nan 0.000 0.428 660 R N 5.938 126.481 120.500 0.072 0.000 2.338 660 R HA 0.763 5.103 4.340 0.000 0.000 0.317 660 R C -1.079 175.248 176.300 0.046 0.000 0.968 660 R CA -0.448 55.720 56.100 0.113 0.000 0.849 660 R CB 1.570 31.970 30.300 0.166 0.000 1.128 660 R HN 0.599 nan 8.270 nan 0.000 0.448 661 L N 0.881 122.113 121.223 0.014 0.000 2.301 661 L HA 0.538 4.878 4.340 0.000 0.000 0.264 661 L C 0.019 176.827 176.870 -0.104 0.000 1.016 661 L CA -1.081 53.731 54.840 -0.046 0.000 0.821 661 L CB 2.335 44.357 42.059 -0.061 0.000 1.346 661 L HN 0.493 nan 8.230 nan 0.000 0.429 662 T N 1.532 116.018 114.554 -0.112 0.000 2.743 662 T HA 0.241 4.591 4.350 0.000 0.000 0.293 662 T C 0.494 175.108 174.700 -0.144 0.000 0.945 662 T CA -0.233 61.781 62.100 -0.144 0.000 1.030 662 T CB 1.592 70.388 68.868 -0.120 0.000 0.912 662 T HN 0.348 nan 8.240 nan 0.000 0.483 663 L N 3.615 124.739 121.223 -0.165 0.000 2.262 663 L HA 0.650 4.990 4.340 0.000 0.000 0.197 663 L C 0.694 177.498 176.870 -0.110 0.000 1.073 663 L CA 0.995 55.748 54.840 -0.145 0.000 0.800 663 L CB -0.188 41.791 42.059 -0.132 0.000 0.987 663 L HN 0.706 nan 8.230 nan 0.000 0.470 664 A N -1.494 121.260 122.820 -0.110 0.000 2.486 664 A HA 0.732 5.052 4.320 0.000 0.000 0.300 664 A C -0.698 176.837 177.584 -0.083 0.000 1.048 664 A CA 0.195 52.188 52.037 -0.074 0.000 0.696 664 A CB 1.053 20.027 19.000 -0.042 0.000 1.278 664 A HN 0.271 nan 8.150 nan 0.000 0.405 665 T N -0.549 113.969 114.554 -0.059 0.000 2.816 665 T HA 0.694 5.044 4.350 0.000 0.000 0.299 665 T C -0.077 174.606 174.700 -0.030 0.000 1.230 665 T CA -0.751 61.313 62.100 -0.061 0.000 1.007 665 T CB 0.504 69.329 68.868 -0.072 0.000 1.289 665 T HN 0.542 nan 8.240 nan 0.000 0.508 666 L N 0.000 121.208 121.223 -0.026 0.000 2.949 666 L HA 0.000 4.340 4.340 0.000 0.000 0.249 666 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 666 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 666 L HN 0.000 nan 8.230 nan 0.000 0.502