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 3gbz_1_A DATA FIRST_RESID 11 DATA SEQUENCE SIDRYRRITK LGEGTYGEVY KAIDTVTNET VAIKRIRLEH XXXXXXXXAI DATA SEQUENCE REVSLLKELQ HRNIIELKSV IHHNHRLHLI FEYAENDLKK YMDKNPDVSM DATA SEQUENCE RVIKSFLYQL INGVNFCHSR RCLHRDLKPQ NLLLSVXXXX XTPVLKIGDF DATA SEQUENCE GLARAFGXXX XXXXXXXXTL WYRPPEILLG SRHYSTSVDI WSIACIWAEM DATA SEQUENCE LMKTPLFPGD SEIDQLFKIF EVLGLPDDTT WPGVTALPDW KQSFPKFRGK DATA SEQUENCE TLKRVLGALL DDEGLDLLTA MLEMDPVKRI SAKNALEHPY FSHNDFDP 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.613 174.600 0.022 0.000 1.055 11 S CA 0.000 58.213 58.200 0.022 0.000 1.107 11 S CB 0.000 63.218 63.200 0.030 0.000 0.593 12 I N 2.917 123.537 120.570 0.084 0.000 2.830 12 I HA -0.253 3.853 4.170 -0.107 0.000 0.271 12 I C 0.316 176.481 176.117 0.080 0.000 1.231 12 I CA 1.493 62.887 61.300 0.158 0.000 1.444 12 I CB 0.029 38.023 38.000 -0.010 0.000 1.122 12 I HN 0.213 nan 8.210 nan 0.000 0.477 13 D N 0.083 120.466 120.400 -0.028 0.000 2.349 13 D HA -0.100 4.476 4.640 -0.107 0.000 0.224 13 D C 1.899 178.110 176.300 -0.148 0.000 1.029 13 D CA 0.275 54.234 54.000 -0.069 0.000 0.879 13 D CB -0.243 40.523 40.800 -0.057 0.000 0.906 13 D HN 0.500 nan 8.370 nan 0.000 0.528 14 R N 0.130 120.453 120.500 -0.294 0.000 2.275 14 R HA -0.038 4.238 4.340 -0.107 0.000 0.199 14 R C -0.258 175.640 176.300 -0.670 0.000 0.989 14 R CA 0.341 56.129 56.100 -0.520 0.000 1.016 14 R CB 0.086 29.955 30.300 -0.718 0.000 0.918 14 R HN 0.057 nan 8.270 nan 0.000 0.473 15 Y N 0.531 120.791 120.300 -0.065 0.000 2.341 15 Y HA 0.477 4.969 4.550 -0.097 0.000 0.337 15 Y C 0.041 175.897 175.900 -0.072 0.000 1.014 15 Y CA -0.967 57.091 58.100 -0.069 0.000 1.111 15 Y CB 1.494 39.902 38.460 -0.087 0.000 1.194 15 Y HN -0.154 nan 8.280 nan 0.000 0.462 16 R N 0.416 120.953 120.500 0.062 0.000 2.905 16 R HA 0.816 5.092 4.340 -0.107 0.000 0.260 16 R C 0.027 176.338 176.300 0.019 0.000 1.086 16 R CA -1.011 55.099 56.100 0.016 0.000 0.978 16 R CB 1.165 31.457 30.300 -0.013 0.000 1.215 16 R HN 0.674 nan 8.270 nan 0.000 0.480 17 R N 0.432 120.935 120.500 0.006 0.000 3.416 17 R HA -0.158 4.118 4.340 -0.107 0.000 0.263 17 R C -0.242 176.068 176.300 0.017 0.000 1.053 17 R CA 1.334 57.438 56.100 0.007 0.000 0.705 17 R CB -2.987 27.313 30.300 -0.001 0.000 1.124 17 R HN 0.534 nan 8.270 nan 0.000 0.444 18 I N 1.598 122.179 120.570 0.017 0.000 2.436 18 I HA 0.229 4.335 4.170 -0.107 0.000 0.289 18 I C 0.495 176.676 176.117 0.106 0.000 1.083 18 I CA 0.169 61.487 61.300 0.030 0.000 1.372 18 I CB 1.628 39.584 38.000 -0.074 0.000 1.408 18 I HN 0.395 nan 8.210 nan 0.000 0.516 19 T N 6.514 121.165 114.554 0.163 0.000 2.815 19 T HA 0.193 4.479 4.350 -0.107 0.000 0.289 19 T C -0.083 174.740 174.700 0.205 0.000 1.000 19 T CA -0.742 61.448 62.100 0.150 0.000 0.958 19 T CB 1.122 70.031 68.868 0.069 0.000 0.944 19 T HN 0.465 nan 8.240 nan 0.000 0.442 20 K N 3.525 124.025 120.400 0.167 0.000 2.412 20 K HA 0.224 4.480 4.320 -0.107 0.000 0.281 20 K C 0.532 177.063 176.600 -0.114 0.000 1.027 20 K CA -0.129 56.071 56.287 -0.144 0.000 0.989 20 K CB 0.316 32.716 32.500 -0.167 0.000 0.935 20 K HN 0.563 nan 8.250 nan 0.000 0.475 21 L N 2.891 124.011 121.223 -0.171 0.000 2.556 21 L HA 0.282 4.558 4.340 -0.107 0.000 0.226 21 L C 1.043 177.859 176.870 -0.090 0.000 1.089 21 L CA 0.253 55.051 54.840 -0.071 0.000 0.864 21 L CB 0.386 42.441 42.059 -0.007 0.000 1.067 21 L HN 1.023 nan 8.230 nan 0.000 0.477 22 G N -0.225 108.479 108.800 -0.161 0.000 2.339 22 G HA2 0.020 3.916 3.960 -0.107 0.000 0.275 22 G HA3 0.020 3.916 3.960 -0.107 0.000 0.275 22 G C -1.631 173.182 174.900 -0.145 0.000 1.323 22 G CA -0.796 44.230 45.100 -0.122 0.000 0.927 22 G HN -0.129 nan 8.290 nan 0.000 0.486 23 E N 0.175 120.319 120.200 -0.094 0.000 2.166 23 E HA 0.581 4.867 4.350 -0.107 0.000 0.275 23 E C 0.429 176.990 176.600 -0.064 0.000 0.941 23 E CA -0.042 56.311 56.400 -0.078 0.000 0.784 23 E CB 1.860 31.523 29.700 -0.063 0.000 1.115 23 E HN 0.845 nan 8.360 nan 0.000 0.399 24 G N 0.898 109.669 108.800 -0.047 0.000 2.828 24 G HA2 0.175 4.071 3.960 -0.107 0.000 0.244 24 G HA3 0.175 4.071 3.960 -0.107 0.000 0.244 24 G C 0.826 175.670 174.900 -0.093 0.000 1.365 24 G CA -0.182 44.892 45.100 -0.042 0.000 1.041 24 G HN 0.362 nan 8.290 nan 0.000 0.560 25 T N -0.434 114.029 114.554 -0.153 0.000 2.720 25 T HA -0.147 4.139 4.350 -0.107 0.000 0.268 25 T C 1.725 176.085 174.700 -0.566 0.000 1.037 25 T CA 1.924 63.762 62.100 -0.437 0.000 1.144 25 T CB -0.341 68.070 68.868 -0.762 0.000 0.864 25 T HN 0.416 nan 8.240 nan 0.000 0.444 26 Y N 0.524 120.809 120.300 -0.025 0.000 2.449 26 Y HA 0.504 5.039 4.550 -0.026 0.000 0.254 26 Y C 1.418 177.274 175.900 -0.074 0.000 1.140 26 Y CA -0.112 57.953 58.100 -0.057 0.000 1.272 26 Y CB 0.709 39.120 38.460 -0.081 0.000 1.114 26 Y HN 0.384 nan 8.280 nan 0.000 0.525 27 G N -0.244 108.585 108.800 0.048 0.000 2.345 27 G HA2 0.117 4.013 3.960 -0.107 0.000 0.285 27 G HA3 0.117 4.013 3.960 -0.107 0.000 0.285 27 G C -1.645 173.273 174.900 0.029 0.000 1.297 27 G CA -1.260 43.857 45.100 0.029 0.000 0.875 27 G HN -0.066 nan 8.290 nan 0.000 0.506 28 E N -1.025 119.200 120.200 0.041 0.000 2.398 28 E HA 0.460 4.746 4.350 -0.107 0.000 0.263 28 E C 0.003 176.571 176.600 -0.053 0.000 1.046 28 E CA -0.002 56.364 56.400 -0.056 0.000 0.908 28 E CB 1.575 31.256 29.700 -0.033 0.000 0.963 28 E HN 0.456 nan 8.360 nan 0.000 0.431 29 V N 3.236 122.998 119.914 -0.254 0.000 2.604 29 V HA 0.454 4.510 4.120 -0.107 0.000 0.305 29 V C -1.010 174.870 176.094 -0.358 0.000 1.043 29 V CA -0.726 61.508 62.300 -0.110 0.000 0.888 29 V CB 0.672 32.489 31.823 -0.011 0.000 0.995 29 V HN 0.575 nan 8.190 nan 0.000 0.429 30 Y N 2.214 122.565 120.300 0.085 0.000 2.605 30 Y HA 0.658 5.147 4.550 -0.102 0.000 0.343 30 Y C 0.053 175.991 175.900 0.065 0.000 1.036 30 Y CA -1.278 56.858 58.100 0.060 0.000 1.065 30 Y CB 2.006 40.486 38.460 0.033 0.000 1.288 30 Y HN 0.621 nan 8.280 nan 0.000 0.481 31 K N 0.941 121.456 120.400 0.191 0.000 2.208 31 K HA 1.007 5.263 4.320 -0.107 0.000 0.247 31 K C -1.306 175.308 176.600 0.023 0.000 0.953 31 K CA -0.905 55.413 56.287 0.052 0.000 0.837 31 K CB 2.484 34.906 32.500 -0.130 0.000 1.131 31 K HN 0.715 nan 8.250 nan 0.000 0.431 32 A N 1.783 124.582 122.820 -0.034 0.000 2.602 32 A HA 0.566 4.822 4.320 -0.107 0.000 0.290 32 A C -1.473 176.113 177.584 0.004 0.000 1.114 32 A CA -1.004 51.036 52.037 0.004 0.000 0.683 32 A CB 1.157 20.178 19.000 0.035 0.000 1.281 32 A HN 0.585 nan 8.150 nan 0.000 0.416 33 I N 1.800 122.396 120.570 0.045 0.000 2.336 33 I HA 0.260 4.366 4.170 -0.107 0.000 0.292 33 I C -0.675 175.511 176.117 0.114 0.000 0.991 33 I CA -0.138 61.188 61.300 0.044 0.000 1.227 33 I CB 1.413 39.416 38.000 0.005 0.000 1.366 33 I HN 0.692 nan 8.210 nan 0.000 0.466 34 D N 4.871 125.348 120.400 0.129 0.000 2.393 34 D HA 0.055 4.631 4.640 -0.107 0.000 0.232 34 D C 1.372 177.655 176.300 -0.029 0.000 1.192 34 D CA -0.127 53.930 54.000 0.094 0.000 0.882 34 D CB 1.026 41.926 40.800 0.167 0.000 1.038 34 D HN 0.666 nan 8.370 nan 0.000 0.499 35 T N 0.204 114.695 114.554 -0.104 0.000 3.051 35 T HA -0.085 4.201 4.350 -0.107 0.000 0.269 35 T C 1.794 176.448 174.700 -0.075 0.000 1.127 35 T CA 0.482 62.533 62.100 -0.081 0.000 1.107 35 T CB -0.009 68.802 68.868 -0.094 0.000 0.898 35 T HN 0.187 nan 8.240 nan 0.000 0.517 36 V N 2.459 122.318 119.914 -0.093 0.000 2.488 36 V HA -0.029 4.027 4.120 -0.107 0.000 0.246 36 V C 2.976 179.050 176.094 -0.033 0.000 1.046 36 V CA 1.925 64.184 62.300 -0.068 0.000 1.053 36 V CB -0.459 31.313 31.823 -0.085 0.000 0.679 36 V HN 0.836 nan 8.190 nan 0.000 0.458 37 T N -3.693 110.851 114.554 -0.017 0.000 3.023 37 T HA 0.183 4.469 4.350 -0.107 0.000 0.253 37 T C 1.164 175.868 174.700 0.006 0.000 1.038 37 T CA 1.223 63.325 62.100 0.003 0.000 0.962 37 T CB -0.474 68.408 68.868 0.022 0.000 1.018 37 T HN 0.852 nan 8.240 nan 0.000 0.521 38 N N 0.471 119.171 118.700 -0.000 0.000 2.815 38 N HA -0.224 4.452 4.740 -0.107 0.000 0.247 38 N C -0.097 175.422 175.510 0.014 0.000 1.030 38 N CA 1.671 54.723 53.050 0.002 0.000 0.881 38 N CB -2.338 36.148 38.487 -0.001 0.000 1.134 38 N HN 0.849 nan 8.380 nan 0.000 0.582 39 E N -0.286 119.932 120.200 0.030 0.000 2.318 39 E HA 0.371 4.657 4.350 -0.107 0.000 0.265 39 E C 0.013 176.635 176.600 0.037 0.000 1.069 39 E CA -0.224 56.201 56.400 0.042 0.000 0.893 39 E CB 0.814 30.552 29.700 0.062 0.000 1.076 39 E HN 0.475 nan 8.360 nan 0.000 0.414 40 T N 1.547 116.107 114.554 0.011 0.000 2.851 40 T HA 0.277 4.563 4.350 -0.107 0.000 0.298 40 T C -0.058 174.653 174.700 0.019 0.000 0.977 40 T CA -0.544 61.508 62.100 -0.081 0.000 1.126 40 T CB 0.454 69.145 68.868 -0.294 0.000 0.916 40 T HN 0.310 nan 8.240 nan 0.000 0.529 41 V N -0.028 119.895 119.914 0.015 0.000 3.126 41 V HA 1.013 5.069 4.120 -0.107 0.000 0.314 41 V C -0.368 175.802 176.094 0.126 0.000 1.138 41 V CA -1.609 60.760 62.300 0.115 0.000 1.034 41 V CB 1.628 33.496 31.823 0.074 0.000 1.075 41 V HN 0.978 nan 8.190 nan 0.000 0.442 42 A N 2.087 125.048 122.820 0.235 0.000 2.324 42 A HA 0.902 5.158 4.320 -0.107 0.000 0.330 42 A C -0.581 177.121 177.584 0.196 0.000 1.165 42 A CA -0.729 51.473 52.037 0.276 0.000 0.813 42 A CB 0.648 19.861 19.000 0.356 0.000 1.197 42 A HN 0.875 nan 8.150 nan 0.000 0.484 43 I N 1.873 122.562 120.570 0.198 0.000 2.406 43 I HA 0.326 4.432 4.170 -0.107 0.000 0.290 43 I C -0.314 176.006 176.117 0.340 0.000 0.999 43 I CA -0.426 60.973 61.300 0.165 0.000 1.124 43 I CB 2.059 40.058 38.000 -0.001 0.000 1.289 43 I HN 0.578 nan 8.210 nan 0.000 0.441 44 K N 6.007 126.603 120.400 0.326 0.000 2.307 44 K HA 0.460 4.716 4.320 -0.107 0.000 0.263 44 K C -0.534 176.211 176.600 0.241 0.000 0.973 44 K CA -0.842 55.638 56.287 0.320 0.000 0.846 44 K CB 2.420 35.133 32.500 0.356 0.000 1.100 44 K HN 0.471 nan 8.250 nan 0.000 0.438 45 R N 3.605 124.253 120.500 0.248 0.000 2.340 45 R HA 0.181 4.457 4.340 -0.107 0.000 0.300 45 R C -0.368 175.892 176.300 -0.065 0.000 1.069 45 R CA -0.334 55.757 56.100 -0.015 0.000 0.984 45 R CB 0.462 30.805 30.300 0.071 0.000 1.003 45 R HN 0.460 nan 8.270 nan 0.000 0.459 46 I N 6.002 126.439 120.570 -0.222 0.000 2.307 46 I HA 0.269 4.375 4.170 -0.107 0.000 0.287 46 I C -0.025 175.934 176.117 -0.264 0.000 1.054 46 I CA -0.723 60.403 61.300 -0.290 0.000 1.218 46 I CB 0.760 38.379 38.000 -0.636 0.000 1.398 46 I HN 0.538 nan 8.210 nan 0.000 0.475 47 R N 6.552 126.967 120.500 -0.142 0.000 2.421 47 R HA 0.441 4.717 4.340 -0.107 0.000 0.305 47 R C -0.294 175.934 176.300 -0.119 0.000 1.039 47 R CA -0.127 55.911 56.100 -0.104 0.000 1.003 47 R CB 0.317 30.588 30.300 -0.048 0.000 0.959 47 R HN 0.486 nan 8.270 nan 0.000 0.427 48 L N 0.827 121.987 121.223 -0.105 0.000 2.256 48 L HA 0.807 5.083 4.340 -0.107 0.000 0.261 48 L C 0.310 177.166 176.870 -0.023 0.000 1.022 48 L CA -0.762 54.039 54.840 -0.065 0.000 0.828 48 L CB 1.533 43.551 42.059 -0.069 0.000 1.374 48 L HN 0.734 nan 8.230 nan 0.000 0.436 49 E N -2.128 118.074 120.200 0.003 0.000 4.651 49 E HA 0.449 4.735 4.350 -0.107 0.000 0.436 49 E C -1.311 175.301 176.600 0.019 0.000 1.180 49 E CA -0.006 56.400 56.400 0.009 0.000 2.014 49 E CB -1.353 28.348 29.700 0.001 0.000 0.945 49 E HN 1.558 nan 8.360 nan 0.000 0.428 60 I N 0.352 120.952 120.570 0.049 0.000 2.406 60 I HA -0.084 4.022 4.170 -0.107 0.000 0.249 60 I C 2.464 178.589 176.117 0.013 0.000 1.122 60 I CA 1.580 62.907 61.300 0.045 0.000 1.431 60 I CB -0.066 37.957 38.000 0.039 0.000 1.087 60 I HN 0.443 nan 8.210 nan 0.000 0.424 61 R N 1.772 122.273 120.500 0.002 0.000 2.080 61 R HA -0.210 4.066 4.340 -0.107 0.000 0.236 61 R C 2.314 178.598 176.300 -0.027 0.000 1.137 61 R CA 2.537 58.632 56.100 -0.009 0.000 0.943 61 R CB -0.990 29.305 30.300 -0.009 0.000 0.846 61 R HN 0.371 nan 8.270 nan 0.000 0.431 62 E N 0.097 120.269 120.200 -0.046 0.000 2.058 62 E HA -0.138 4.148 4.350 -0.107 0.000 0.194 62 E C 2.145 178.683 176.600 -0.104 0.000 0.997 62 E CA 1.733 58.083 56.400 -0.085 0.000 0.801 62 E CB -1.306 28.316 29.700 -0.130 0.000 0.746 62 E HN 0.242 nan 8.360 nan 0.000 0.450 63 V N 0.759 120.607 119.914 -0.110 0.000 2.515 63 V HA -0.181 3.875 4.120 -0.107 0.000 0.250 63 V C 2.479 178.552 176.094 -0.034 0.000 1.058 63 V CA 2.469 64.713 62.300 -0.092 0.000 1.064 63 V CB -0.372 31.447 31.823 -0.007 0.000 0.675 63 V HN 0.556 nan 8.190 nan 0.000 0.461 64 S N 0.198 115.885 115.700 -0.022 0.000 2.419 64 S HA -0.081 4.325 4.470 -0.107 0.000 0.233 64 S C 1.744 176.337 174.600 -0.011 0.000 1.016 64 S CA 1.487 59.679 58.200 -0.014 0.000 0.974 64 S CB -0.343 62.853 63.200 -0.007 0.000 0.786 64 S HN 0.569 nan 8.310 nan 0.000 0.492 65 L N 1.095 122.308 121.223 -0.017 0.000 2.187 65 L HA -0.075 4.201 4.340 -0.107 0.000 0.213 65 L C 1.902 178.774 176.870 0.004 0.000 1.100 65 L CA 0.865 55.699 54.840 -0.010 0.000 0.765 65 L CB -0.589 41.457 42.059 -0.021 0.000 0.904 65 L HN 0.312 nan 8.230 nan 0.000 0.437 66 L N -0.561 120.666 121.223 0.007 0.000 2.362 66 L HA -0.184 4.091 4.340 -0.107 0.000 0.219 66 L C 2.346 179.252 176.870 0.059 0.000 1.134 66 L CA 0.877 55.742 54.840 0.042 0.000 0.807 66 L CB -0.492 41.603 42.059 0.061 0.000 0.927 66 L HN 0.231 nan 8.230 nan 0.000 0.447 67 K N 0.337 120.757 120.400 0.032 0.000 2.209 67 K HA -0.183 4.072 4.320 -0.107 0.000 0.204 67 K C 1.725 178.358 176.600 0.055 0.000 1.048 67 K CA 1.132 57.439 56.287 0.033 0.000 0.940 67 K CB -0.039 32.467 32.500 0.010 0.000 0.729 67 K HN 0.403 nan 8.250 nan 0.000 0.451 68 E N 0.621 120.855 120.200 0.057 0.000 2.347 68 E HA -0.061 4.225 4.350 -0.107 0.000 0.196 68 E C -0.011 176.678 176.600 0.150 0.000 1.008 68 E CA 0.272 56.718 56.400 0.078 0.000 0.852 68 E CB 0.076 29.805 29.700 0.048 0.000 0.783 68 E HN 0.224 nan 8.360 nan 0.000 0.505 69 L N 2.838 124.157 121.223 0.159 0.000 2.382 69 L HA 0.053 4.329 4.340 -0.107 0.000 0.259 69 L C -0.053 176.936 176.870 0.198 0.000 1.291 69 L CA 0.037 55.051 54.840 0.291 0.000 1.176 69 L CB -0.132 42.034 42.059 0.179 0.000 1.373 69 L HN -0.031 nan 8.230 nan 0.000 0.426 70 Q N 3.507 123.406 119.800 0.165 0.000 2.400 70 Q HA 0.393 4.669 4.340 -0.107 0.000 0.255 70 Q C -0.858 174.976 176.000 -0.277 0.000 1.008 70 Q CA -0.191 55.599 55.803 -0.020 0.000 0.841 70 Q CB 2.351 31.098 28.738 0.016 0.000 1.220 70 Q HN 0.433 nan 8.270 nan 0.000 0.474 71 H N 1.729 120.529 119.070 -0.449 0.000 3.112 71 H HA 0.104 4.595 4.556 -0.108 0.000 0.347 71 H C 0.491 175.630 175.328 -0.315 0.000 1.188 71 H CA -0.263 55.410 56.048 -0.624 0.000 1.240 71 H CB 1.408 30.430 29.762 -1.234 0.000 1.920 71 H HN 0.654 nan 8.280 nan 0.000 0.535 72 R N 2.285 122.384 120.500 -0.668 0.000 2.152 72 R HA -0.073 4.203 4.340 -0.107 0.000 0.232 72 R C -0.111 176.123 176.300 -0.110 0.000 1.117 72 R CA 1.984 57.891 56.100 -0.322 0.000 0.981 72 R CB -0.254 29.844 30.300 -0.337 0.000 0.870 72 R HN 0.371 nan 8.270 nan 0.000 0.451 73 N N 0.226 118.977 118.700 0.084 0.000 2.276 73 N HA 0.191 4.867 4.740 -0.107 0.000 0.212 73 N C -0.945 174.614 175.510 0.082 0.000 1.127 73 N CA -0.131 52.989 53.050 0.118 0.000 0.834 73 N CB 0.593 39.167 38.487 0.145 0.000 1.014 73 N HN 0.065 nan 8.380 nan 0.000 0.491 74 I N 1.387 121.995 120.570 0.063 0.000 2.498 74 I HA 0.279 4.385 4.170 -0.107 0.000 0.290 74 I C -0.201 175.951 176.117 0.057 0.000 1.032 74 I CA -0.903 60.427 61.300 0.051 0.000 1.073 74 I CB 1.604 39.608 38.000 0.006 0.000 1.251 74 I HN -0.034 nan 8.210 nan 0.000 0.426 75 I N 4.662 125.278 120.570 0.076 0.000 2.662 75 I HA -0.010 4.096 4.170 -0.107 0.000 0.285 75 I C 1.042 177.281 176.117 0.202 0.000 1.161 75 I CA 0.340 61.696 61.300 0.094 0.000 1.415 75 I CB -0.052 37.957 38.000 0.015 0.000 1.385 75 I HN 0.639 nan 8.210 nan 0.000 0.552 76 E N 5.760 126.072 120.200 0.188 0.000 2.324 76 E HA 0.046 4.332 4.350 -0.107 0.000 0.271 76 E C -0.735 176.030 176.600 0.275 0.000 1.028 76 E CA -0.784 55.726 56.400 0.184 0.000 0.890 76 E CB 0.932 30.695 29.700 0.105 0.000 1.004 76 E HN 0.344 nan 8.360 nan 0.000 0.431 77 L N 5.843 127.188 121.223 0.203 0.000 2.385 77 L HA 0.114 4.390 4.340 -0.107 0.000 0.281 77 L C 0.497 177.315 176.870 -0.087 0.000 1.106 77 L CA 0.597 55.390 54.840 -0.077 0.000 0.856 77 L CB 0.472 42.486 42.059 -0.075 0.000 1.186 77 L HN 0.563 nan 8.230 nan 0.000 0.453 78 K N 2.036 122.355 120.400 -0.135 0.000 2.166 78 K HA 0.206 4.462 4.320 -0.107 0.000 0.201 78 K C 0.234 176.802 176.600 -0.053 0.000 1.052 78 K CA 0.417 56.676 56.287 -0.047 0.000 0.969 78 K CB 0.302 32.802 32.500 0.001 0.000 0.761 78 K HN 0.589 nan 8.250 nan 0.000 0.459 79 S N -0.031 115.597 115.700 -0.119 0.000 2.543 79 S HA 0.336 4.742 4.470 -0.107 0.000 0.274 79 S C -1.751 172.784 174.600 -0.109 0.000 1.149 79 S CA -0.823 57.337 58.200 -0.067 0.000 0.866 79 S CB 1.699 64.908 63.200 0.015 0.000 1.111 79 S HN -0.131 nan 8.310 nan 0.000 0.457 80 V N 5.083 124.965 119.914 -0.053 0.000 2.357 80 V HA 0.569 4.625 4.120 -0.107 0.000 0.284 80 V C -0.563 175.534 176.094 0.005 0.000 1.018 80 V CA -0.427 61.852 62.300 -0.036 0.000 0.841 80 V CB 1.086 32.899 31.823 -0.017 0.000 0.991 80 V HN 0.761 nan 8.190 nan 0.000 0.437 81 I N 3.866 124.452 120.570 0.026 0.000 2.382 81 I HA 0.560 4.666 4.170 -0.107 0.000 0.286 81 I C 0.355 176.516 176.117 0.074 0.000 1.002 81 I CA -0.299 61.037 61.300 0.060 0.000 1.135 81 I CB 1.299 39.346 38.000 0.079 0.000 1.288 81 I HN 0.850 nan 8.210 nan 0.000 0.448 82 H N 3.268 122.369 119.070 0.052 0.000 2.736 82 H HA 0.760 5.252 4.556 -0.107 0.000 0.271 82 H C -0.682 174.672 175.328 0.043 0.000 1.184 82 H CA -0.321 55.751 56.048 0.040 0.000 1.378 82 H CB 0.411 30.188 29.762 0.025 0.000 1.428 82 H HN 0.917 nan 8.280 nan 0.000 0.500 83 H N -0.199 118.907 119.070 0.060 0.000 2.600 83 H HA 0.711 5.203 4.556 -0.107 0.000 0.357 83 H C 0.913 176.268 175.328 0.044 0.000 1.106 83 H CA -0.141 55.936 56.048 0.048 0.000 1.193 83 H CB 0.188 29.980 29.762 0.051 0.000 1.594 83 H HN 1.919 nan 8.280 nan 0.000 0.526 84 N N -0.637 118.080 118.700 0.028 0.000 2.714 84 N HA 0.057 4.733 4.740 -0.107 0.000 0.252 84 N C 1.481 177.003 175.510 0.019 0.000 1.014 84 N CA 2.886 55.949 53.050 0.022 0.000 0.735 84 N CB -2.903 35.598 38.487 0.025 0.000 0.924 84 N HN 2.873 nan 8.380 nan 0.000 0.540 85 H N -3.660 115.418 119.070 0.013 0.000 3.395 85 H HA -0.197 4.295 4.556 -0.107 0.000 0.222 85 H C 0.764 176.084 175.328 -0.012 0.000 1.099 85 H CA 2.328 58.377 56.048 0.002 0.000 1.182 85 H CB -1.945 27.818 29.762 0.002 0.000 1.188 85 H HN 1.334 nan 8.280 nan 0.000 0.317 86 R N -0.833 119.664 120.500 -0.006 0.000 2.598 86 R HA 0.770 5.046 4.340 -0.107 0.000 0.279 86 R C -0.460 175.787 176.300 -0.089 0.000 0.984 86 R CA -0.691 55.376 56.100 -0.056 0.000 0.999 86 R CB 1.763 32.061 30.300 -0.003 0.000 1.114 86 R HN 0.389 nan 8.270 nan 0.000 0.493 87 L N 1.763 122.837 121.223 -0.248 0.000 2.376 87 L HA 0.417 4.693 4.340 -0.107 0.000 0.275 87 L C -1.479 175.127 176.870 -0.440 0.000 0.987 87 L CA -0.402 54.306 54.840 -0.220 0.000 0.828 87 L CB 1.370 43.318 42.059 -0.185 0.000 1.249 87 L HN 0.605 nan 8.230 nan 0.000 0.409 88 H N 4.630 123.669 119.070 -0.052 0.000 2.637 88 H HA 0.676 5.170 4.556 -0.104 0.000 0.363 88 H C -1.023 174.255 175.328 -0.084 0.000 1.131 88 H CA -0.578 55.435 56.048 -0.058 0.000 1.183 88 H CB 1.921 31.634 29.762 -0.081 0.000 1.637 88 H HN 0.513 nan 8.280 nan 0.000 0.531 89 L N 3.656 124.889 121.223 0.016 0.000 2.307 89 L HA 0.409 4.685 4.340 -0.107 0.000 0.284 89 L C -0.600 176.115 176.870 -0.259 0.000 1.023 89 L CA -0.879 53.855 54.840 -0.177 0.000 0.810 89 L CB 1.288 43.231 42.059 -0.194 0.000 1.231 89 L HN 0.459 nan 8.230 nan 0.000 0.423 90 I N 3.102 123.440 120.570 -0.387 0.000 2.321 90 I HA 0.392 4.498 4.170 -0.107 0.000 0.291 90 I C -0.307 175.571 176.117 -0.399 0.000 0.998 90 I CA -0.150 60.952 61.300 -0.330 0.000 1.227 90 I CB 0.874 38.675 38.000 -0.333 0.000 1.368 90 I HN 0.334 nan 8.210 nan 0.000 0.466 91 F N 2.879 122.837 119.950 0.014 0.000 2.556 91 F HA 0.345 4.805 4.527 -0.112 0.000 0.327 91 F C 0.992 176.836 175.800 0.073 0.000 1.059 91 F CA -0.994 57.036 58.000 0.050 0.000 0.953 91 F CB 1.007 40.046 39.000 0.065 0.000 1.227 91 F HN 0.449 nan 8.300 nan 0.000 0.478 92 E N 1.291 121.668 120.200 0.295 0.000 2.568 92 E HA -0.144 4.142 4.350 -0.107 0.000 0.262 92 E C -1.533 175.215 176.600 0.247 0.000 0.961 92 E CA 0.050 56.584 56.400 0.223 0.000 0.945 92 E CB 0.395 30.192 29.700 0.161 0.000 0.924 92 E HN 0.551 nan 8.360 nan 0.000 0.467 93 Y N 3.137 123.494 120.300 0.095 0.000 2.323 93 Y HA 0.491 4.973 4.550 -0.113 0.000 0.331 93 Y C -0.758 175.169 175.900 0.046 0.000 1.092 93 Y CA -0.437 57.706 58.100 0.072 0.000 1.150 93 Y CB 1.249 39.749 38.460 0.067 0.000 1.200 93 Y HN 0.520 nan 8.280 nan 0.000 0.472 94 A N 4.031 126.436 122.820 -0.692 0.000 2.359 94 A HA 0.607 4.863 4.320 -0.107 0.000 0.303 94 A C 0.561 177.566 177.584 -0.965 0.000 1.066 94 A CA 0.010 51.671 52.037 -0.627 0.000 0.730 94 A CB 0.670 19.494 19.000 -0.293 0.000 1.211 94 A HN 0.981 nan 8.150 nan 0.000 0.439 95 E N 2.119 121.905 120.200 -0.691 0.000 2.051 95 E HA -0.147 4.139 4.350 -0.107 0.000 0.192 95 E C 0.848 177.347 176.600 -0.169 0.000 0.991 95 E CA 1.773 57.977 56.400 -0.327 0.000 0.799 95 E CB -0.318 29.387 29.700 0.008 0.000 0.748 95 E HN 0.734 nan 8.360 nan 0.000 0.449 96 N N 0.745 119.368 118.700 -0.128 0.000 2.476 96 N HA 0.432 5.108 4.740 -0.107 0.000 0.276 96 N C -1.229 174.224 175.510 -0.095 0.000 1.204 96 N CA -0.108 52.912 53.050 -0.051 0.000 0.974 96 N CB 1.553 40.057 38.487 0.030 0.000 1.204 96 N HN 0.527 nan 8.380 nan 0.000 0.543 97 D N -0.999 119.369 120.400 -0.053 0.000 2.579 97 D HA 0.191 4.767 4.640 -0.107 0.000 0.257 97 D C 0.544 176.816 176.300 -0.046 0.000 1.176 97 D CA -0.700 53.246 54.000 -0.089 0.000 0.914 97 D CB 0.747 41.496 40.800 -0.083 0.000 1.431 97 D HN 0.240 nan 8.370 nan 0.000 0.454 98 L N 0.869 122.028 121.223 -0.107 0.000 2.046 98 L HA -0.012 4.264 4.340 -0.107 0.000 0.208 98 L C 2.535 179.452 176.870 0.078 0.000 1.077 98 L CA 2.930 57.728 54.840 -0.071 0.000 0.747 98 L CB -1.196 40.779 42.059 -0.141 0.000 0.896 98 L HN 0.693 nan 8.230 nan 0.000 0.432 99 K N 0.009 120.436 120.400 0.045 0.000 2.009 99 K HA -0.263 3.993 4.320 -0.107 0.000 0.210 99 K C 2.361 179.015 176.600 0.090 0.000 1.049 99 K CA 2.116 58.449 56.287 0.076 0.000 0.929 99 K CB -1.021 31.510 32.500 0.051 0.000 0.714 99 K HN 0.538 nan 8.250 nan 0.000 0.440 100 K N -1.461 118.984 120.400 0.075 0.000 2.026 100 K HA -0.155 4.101 4.320 -0.107 0.000 0.208 100 K C 2.164 178.821 176.600 0.096 0.000 1.048 100 K CA 1.659 57.988 56.287 0.070 0.000 0.929 100 K CB -0.377 32.155 32.500 0.053 0.000 0.713 100 K HN 0.504 nan 8.250 nan 0.000 0.439 101 Y N 0.964 121.279 120.300 0.026 0.000 2.128 101 Y HA -0.251 4.234 4.550 -0.109 0.000 0.284 101 Y C 2.110 178.062 175.900 0.088 0.000 1.154 101 Y CA 2.099 60.236 58.100 0.063 0.000 1.149 101 Y CB -0.039 38.468 38.460 0.078 0.000 0.976 101 Y HN 0.063 nan 8.280 nan 0.000 0.505 102 M N -0.519 119.234 119.600 0.255 0.000 2.229 102 M HA -0.201 4.215 4.480 -0.107 0.000 0.264 102 M C 1.466 177.801 176.300 0.059 0.000 1.063 102 M CA 1.516 56.926 55.300 0.182 0.000 1.114 102 M CB -0.221 32.495 32.600 0.194 0.000 1.387 102 M HN 0.209 nan 8.290 nan 0.000 0.420 103 D N 0.359 120.787 120.400 0.047 0.000 2.117 103 D HA -0.150 4.426 4.640 -0.107 0.000 0.198 103 D C 1.818 178.104 176.300 -0.023 0.000 0.982 103 D CA 1.236 55.248 54.000 0.020 0.000 0.828 103 D CB -0.161 40.657 40.800 0.030 0.000 0.967 103 D HN 0.311 nan 8.370 nan 0.000 0.464 104 K N 0.051 120.411 120.400 -0.067 0.000 2.365 104 K HA 0.026 4.282 4.320 -0.107 0.000 0.197 104 K C 0.076 176.583 176.600 -0.155 0.000 1.042 104 K CA 0.545 56.770 56.287 -0.104 0.000 0.987 104 K CB 0.378 32.808 32.500 -0.118 0.000 0.779 104 K HN -0.067 nan 8.250 nan 0.000 0.484 105 N N 1.681 120.259 118.700 -0.204 0.000 2.813 105 N HA 0.118 4.794 4.740 -0.107 0.000 0.282 105 N C -2.382 173.083 175.510 -0.075 0.000 1.748 105 N CA -1.054 51.875 53.050 -0.202 0.000 0.860 105 N CB 1.682 39.906 38.487 -0.439 0.000 1.204 105 N HN 0.124 nan 8.380 nan 0.000 0.490 106 P HA -0.091 nan 4.420 nan 0.000 0.218 106 P C 0.167 177.470 177.300 0.005 0.000 1.148 106 P CA 1.317 64.413 63.100 -0.006 0.000 0.822 106 P CB 0.430 32.125 31.700 -0.008 0.000 0.784 107 D N -0.504 119.893 120.400 -0.005 0.000 2.358 107 D HA 0.049 4.625 4.640 -0.107 0.000 0.224 107 D C 0.392 176.703 176.300 0.019 0.000 1.123 107 D CA -0.367 53.637 54.000 0.006 0.000 0.833 107 D CB -0.375 40.424 40.800 -0.002 0.000 0.946 107 D HN -0.019 nan 8.370 nan 0.000 0.505 108 V N 1.790 121.726 119.914 0.037 0.000 2.752 108 V HA -0.040 4.016 4.120 -0.107 0.000 0.306 108 V C 0.667 176.793 176.094 0.054 0.000 1.099 108 V CA -0.104 62.240 62.300 0.075 0.000 1.240 108 V CB 0.434 32.362 31.823 0.175 0.000 0.887 108 V HN 0.332 nan 8.190 nan 0.000 0.499 109 S N 6.486 122.206 115.700 0.034 0.000 2.593 109 S HA 0.169 4.575 4.470 -0.107 0.000 0.269 109 S C 0.784 175.395 174.600 0.019 0.000 1.334 109 S CA 0.145 58.356 58.200 0.019 0.000 1.015 109 S CB 1.104 64.307 63.200 0.004 0.000 0.912 109 S HN 0.954 nan 8.310 nan 0.000 0.541 110 M N 1.322 120.941 119.600 0.032 0.000 2.213 110 M HA -0.027 4.389 4.480 -0.107 0.000 0.263 110 M C 2.142 178.464 176.300 0.036 0.000 1.062 110 M CA 1.553 56.886 55.300 0.055 0.000 1.105 110 M CB -0.894 31.745 32.600 0.065 0.000 1.385 110 M HN 0.887 nan 8.290 nan 0.000 0.417 111 R N -0.757 119.749 120.500 0.011 0.000 2.081 111 R HA -0.116 4.160 4.340 -0.107 0.000 0.235 111 R C 1.827 178.093 176.300 -0.057 0.000 1.131 111 R CA 1.878 57.981 56.100 0.004 0.000 0.960 111 R CB -0.438 29.860 30.300 -0.003 0.000 0.856 111 R HN 0.358 nan 8.270 nan 0.000 0.436 112 V N 1.309 121.139 119.914 -0.140 0.000 2.295 112 V HA -0.266 3.790 4.120 -0.107 0.000 0.246 112 V C 2.377 178.161 176.094 -0.515 0.000 1.049 112 V CA 1.922 63.988 62.300 -0.389 0.000 1.024 112 V CB -0.343 31.250 31.823 -0.384 0.000 0.648 112 V HN 0.343 nan 8.190 nan 0.000 0.447 113 I N -0.248 120.200 120.570 -0.203 0.000 2.163 113 I HA -0.311 3.795 4.170 -0.107 0.000 0.243 113 I C 2.593 178.727 176.117 0.028 0.000 1.085 113 I CA 1.995 63.286 61.300 -0.015 0.000 1.347 113 I CB -0.394 37.692 38.000 0.143 0.000 1.044 113 I HN 0.272 nan 8.210 nan 0.000 0.408 114 K N 0.585 121.004 120.400 0.032 0.000 2.097 114 K HA -0.131 4.125 4.320 -0.107 0.000 0.205 114 K C 2.248 178.866 176.600 0.030 0.000 1.050 114 K CA 1.456 57.760 56.287 0.029 0.000 0.938 114 K CB 0.088 32.591 32.500 0.005 0.000 0.718 114 K HN 0.178 nan 8.250 nan 0.000 0.442 115 S N 0.701 116.433 115.700 0.054 0.000 2.356 115 S HA -0.119 4.287 4.470 -0.107 0.000 0.223 115 S C 1.634 176.354 174.600 0.201 0.000 1.032 115 S CA 1.207 59.493 58.200 0.143 0.000 1.005 115 S CB -0.372 62.848 63.200 0.034 0.000 0.867 115 S HN 0.225 nan 8.310 nan 0.000 0.449 116 F N 1.429 121.390 119.950 0.018 0.000 2.126 116 F HA -0.038 4.428 4.527 -0.101 0.000 0.299 116 F C 2.152 177.915 175.800 -0.063 0.000 1.096 116 F CA 0.141 58.120 58.000 -0.034 0.000 1.255 116 F CB -1.359 37.608 39.000 -0.054 0.000 0.997 116 F HN 0.166 nan 8.300 nan 0.000 0.479 117 L N -0.663 120.619 121.223 0.098 0.000 2.017 117 L HA -0.240 4.036 4.340 -0.107 0.000 0.208 117 L C 2.354 179.130 176.870 -0.156 0.000 1.073 117 L CA 1.746 56.519 54.840 -0.111 0.000 0.745 117 L CB -1.357 40.464 42.059 -0.396 0.000 0.894 117 L HN 0.182 nan 8.230 nan 0.000 0.432 118 Y N 0.320 120.429 120.300 -0.318 0.000 2.128 118 Y HA -0.319 4.167 4.550 -0.106 0.000 0.284 118 Y C 2.621 178.338 175.900 -0.305 0.000 1.154 118 Y CA 2.327 60.048 58.100 -0.631 0.000 1.149 118 Y CB -0.299 37.736 38.460 -0.708 0.000 0.976 118 Y HN 0.387 nan 8.280 nan 0.000 0.505 119 Q N -0.639 119.177 119.800 0.027 0.000 2.096 119 Q HA -0.212 4.064 4.340 -0.107 0.000 0.204 119 Q C 2.191 178.135 176.000 -0.094 0.000 0.982 119 Q CA 1.688 57.505 55.803 0.024 0.000 0.850 119 Q CB -0.397 28.422 28.738 0.136 0.000 0.901 119 Q HN 0.511 nan 8.270 nan 0.000 0.422 120 L N 0.720 121.883 121.223 -0.100 0.000 2.017 120 L HA -0.159 4.117 4.340 -0.107 0.000 0.208 120 L C 1.952 178.727 176.870 -0.159 0.000 1.073 120 L CA 1.665 56.441 54.840 -0.107 0.000 0.745 120 L CB -0.379 41.629 42.059 -0.084 0.000 0.894 120 L HN 0.184 nan 8.230 nan 0.000 0.432 121 I N -0.197 120.225 120.570 -0.246 0.000 2.226 121 I HA -0.276 3.830 4.170 -0.107 0.000 0.245 121 I C 2.267 178.179 176.117 -0.342 0.000 1.100 121 I CA 1.391 62.523 61.300 -0.280 0.000 1.374 121 I CB -0.568 37.228 38.000 -0.340 0.000 1.057 121 I HN 0.404 nan 8.210 nan 0.000 0.413 122 N N 1.318 119.743 118.700 -0.458 0.000 2.084 122 N HA -0.133 4.543 4.740 -0.107 0.000 0.190 122 N C 1.903 177.214 175.510 -0.333 0.000 1.030 122 N CA 1.782 54.596 53.050 -0.394 0.000 0.849 122 N CB -0.478 37.782 38.487 -0.377 0.000 1.012 122 N HN 0.313 nan 8.380 nan 0.000 0.423 123 G N -0.074 108.564 108.800 -0.269 0.000 2.418 123 G HA2 -0.174 3.722 3.960 -0.107 0.000 0.217 123 G HA3 -0.174 3.722 3.960 -0.107 0.000 0.217 123 G C 1.647 176.367 174.900 -0.299 0.000 1.158 123 G CA 1.052 45.961 45.100 -0.318 0.000 0.771 123 G HN 0.240 nan 8.290 nan 0.000 0.545 124 V N 1.497 121.285 119.914 -0.209 0.000 2.343 124 V HA -0.219 3.837 4.120 -0.107 0.000 0.247 124 V C 2.615 178.434 176.094 -0.458 0.000 1.051 124 V CA 2.096 64.237 62.300 -0.266 0.000 1.036 124 V CB -0.622 31.076 31.823 -0.209 0.000 0.654 124 V HN 0.478 nan 8.190 nan 0.000 0.451 125 N N 0.200 118.717 118.700 -0.306 0.000 2.104 125 N HA -0.243 4.433 4.740 -0.107 0.000 0.190 125 N C 1.673 177.079 175.510 -0.174 0.000 1.024 125 N CA 1.872 54.808 53.050 -0.190 0.000 0.853 125 N CB -0.409 37.993 38.487 -0.141 0.000 1.008 125 N HN 0.459 nan 8.380 nan 0.000 0.424 126 F N 0.544 120.265 119.950 -0.382 0.000 2.095 126 F HA -0.180 4.281 4.527 -0.110 0.000 0.298 126 F C 2.269 177.886 175.800 -0.305 0.000 1.104 126 F CA 1.369 59.144 58.000 -0.375 0.000 1.232 126 F CB -0.684 37.912 39.000 -0.674 0.000 0.987 126 F HN 0.141 nan 8.300 nan 0.000 0.475 127 C N -0.127 118.935 119.300 -0.396 0.000 2.446 127 C HA -0.147 4.249 4.460 -0.107 0.000 0.277 127 C C 2.657 177.553 174.990 -0.157 0.000 1.275 127 C CA 1.288 60.030 59.018 -0.460 0.000 1.727 127 C CB -1.695 25.416 27.740 -1.048 0.000 2.010 127 C HN 0.543 nan 8.230 nan 0.000 0.486 128 H N 0.886 119.864 119.070 -0.153 0.000 2.387 128 H HA -0.150 4.341 4.556 -0.109 0.000 0.299 128 H C 2.470 177.727 175.328 -0.118 0.000 1.099 128 H CA 1.545 57.556 56.048 -0.062 0.000 1.315 128 H CB -0.057 29.703 29.762 -0.003 0.000 1.380 128 H HN 0.600 nan 8.280 nan 0.000 0.513 129 S N 0.890 116.550 115.700 -0.068 0.000 2.447 129 S HA -0.101 4.305 4.470 -0.107 0.000 0.233 129 S C 1.825 176.314 174.600 -0.186 0.000 1.006 129 S CA 0.833 58.952 58.200 -0.134 0.000 0.957 129 S CB 0.040 63.124 63.200 -0.194 0.000 0.773 129 S HN 0.203 nan 8.310 nan 0.000 0.507 130 R N 0.666 121.015 120.500 -0.252 0.000 2.466 130 R HA 0.451 4.727 4.340 -0.107 0.000 0.279 130 R C 1.149 177.385 176.300 -0.107 0.000 0.976 130 R CA 0.729 56.700 56.100 -0.215 0.000 1.081 130 R CB -0.416 29.693 30.300 -0.317 0.000 1.215 130 R HN 0.437 nan 8.270 nan 0.000 0.546 131 R N -0.814 119.650 120.500 -0.060 0.000 3.525 131 R HA -0.195 4.081 4.340 -0.107 0.000 0.276 131 R C -0.288 176.019 176.300 0.011 0.000 1.116 131 R CA 1.168 57.255 56.100 -0.021 0.000 0.745 131 R CB -3.383 26.902 30.300 -0.024 0.000 1.185 131 R HN 0.325 nan 8.270 nan 0.000 0.454 132 C N 1.518 120.851 119.300 0.055 0.000 2.301 132 C HA 0.849 5.245 4.460 -0.107 0.000 0.323 132 C C -0.153 175.064 174.990 0.378 0.000 1.265 132 C CA -1.200 57.902 59.018 0.140 0.000 1.503 132 C CB 0.303 28.095 27.740 0.086 0.000 2.195 132 C HN 0.727 nan 8.230 nan 0.000 0.477 133 L N 5.286 126.697 121.223 0.313 0.000 2.360 133 L HA 0.451 4.727 4.340 -0.107 0.000 0.271 133 L C 1.477 178.465 176.870 0.196 0.000 1.057 133 L CA 0.064 55.117 54.840 0.356 0.000 0.803 133 L CB 0.613 42.750 42.059 0.130 0.000 1.207 133 L HN 0.745 nan 8.230 nan 0.000 0.445 134 H N 1.882 120.848 119.070 -0.173 0.000 2.300 134 H HA 0.097 4.585 4.556 -0.114 0.000 0.312 134 H C 0.742 175.931 175.328 -0.232 0.000 1.057 134 H CA 1.631 57.302 56.048 -0.630 0.000 1.380 134 H CB 0.565 29.641 29.762 -1.144 0.000 1.424 134 H HN 0.592 nan 8.280 nan 0.000 0.534 135 R N -0.956 119.636 120.500 0.153 0.000 3.590 135 R HA -0.181 4.095 4.340 -0.107 0.000 0.463 135 R C -0.351 176.089 176.300 0.234 0.000 0.657 135 R CA 1.395 57.602 56.100 0.178 0.000 1.512 135 R CB -1.482 28.777 30.300 -0.068 0.000 2.154 135 R HN 0.370 nan 8.270 nan 0.000 0.409 136 D N 0.318 120.940 120.400 0.370 0.000 2.992 136 D HA 0.270 4.846 4.640 -0.107 0.000 0.372 136 D C -0.656 175.628 176.300 -0.026 0.000 1.374 136 D CA -0.244 53.885 54.000 0.215 0.000 0.769 136 D CB 0.412 41.329 40.800 0.195 0.000 1.215 136 D HN 0.110 nan 8.370 nan 0.000 0.473 137 L N 1.773 122.809 121.223 -0.312 0.000 2.453 137 L HA 0.234 4.510 4.340 -0.107 0.000 0.272 137 L C 0.574 177.215 176.870 -0.382 0.000 1.182 137 L CA 0.617 55.120 54.840 -0.563 0.000 0.858 137 L CB 0.390 42.196 42.059 -0.422 0.000 1.120 137 L HN 0.187 nan 8.230 nan 0.000 0.474 138 K N 2.091 122.210 120.400 -0.468 0.000 2.579 138 K HA 0.406 4.662 4.320 -0.107 0.000 0.284 138 K C -2.787 173.538 176.600 -0.459 0.000 0.990 138 K CA -1.607 54.262 56.287 -0.696 0.000 0.880 138 K CB 1.352 33.546 32.500 -0.511 0.000 1.488 138 K HN -0.059 nan 8.250 nan 0.000 0.425 139 P HA -0.243 nan 4.420 nan 0.000 0.217 139 P C 1.693 178.901 177.300 -0.154 0.000 1.148 139 P CA 2.337 65.319 63.100 -0.198 0.000 0.828 139 P CB 0.040 31.698 31.700 -0.069 0.000 0.783 140 Q N 0.349 120.062 119.800 -0.143 0.000 2.226 140 Q HA -0.186 4.090 4.340 -0.107 0.000 0.204 140 Q C 1.397 177.330 176.000 -0.112 0.000 0.975 140 Q CA 1.876 57.618 55.803 -0.102 0.000 0.866 140 Q CB -1.743 26.945 28.738 -0.082 0.000 0.915 140 Q HN 0.524 nan 8.270 nan 0.000 0.440 141 N N -0.684 117.931 118.700 -0.141 0.000 2.251 141 N HA 0.226 4.902 4.740 -0.107 0.000 0.217 141 N C -0.405 175.023 175.510 -0.138 0.000 1.124 141 N CA -0.118 52.862 53.050 -0.117 0.000 0.843 141 N CB 0.188 38.640 38.487 -0.058 0.000 1.024 141 N HN 0.447 nan 8.380 nan 0.000 0.501 142 L N 1.300 122.424 121.223 -0.165 0.000 2.297 142 L HA 0.422 4.698 4.340 -0.107 0.000 0.277 142 L C -0.209 176.539 176.870 -0.204 0.000 1.040 142 L CA -0.558 54.170 54.840 -0.187 0.000 0.867 142 L CB 0.706 42.636 42.059 -0.216 0.000 1.244 142 L HN 0.040 nan 8.230 nan 0.000 0.433 143 L N 3.953 125.065 121.223 -0.185 0.000 2.399 143 L HA 0.565 4.841 4.340 -0.107 0.000 0.265 143 L C -0.295 176.437 176.870 -0.229 0.000 1.089 143 L CA -0.659 54.068 54.840 -0.190 0.000 0.802 143 L CB 1.612 43.569 42.059 -0.171 0.000 1.180 143 L HN 0.460 nan 8.230 nan 0.000 0.454 144 L N 1.419 122.511 121.223 -0.218 0.000 2.409 144 L HA 0.418 4.694 4.340 -0.107 0.000 0.272 144 L C -0.437 176.354 176.870 -0.131 0.000 0.980 144 L CA -0.178 54.528 54.840 -0.224 0.000 0.826 144 L CB 2.044 43.931 42.059 -0.288 0.000 1.268 144 L HN 0.547 nan 8.230 nan 0.000 0.407 145 S N 2.697 118.342 115.700 -0.093 0.000 2.502 145 S HA 0.948 5.354 4.470 -0.107 0.000 0.304 145 S C -0.618 173.979 174.600 -0.005 0.000 1.097 145 S CA -0.325 57.843 58.200 -0.052 0.000 1.045 145 S CB 1.260 64.430 63.200 -0.051 0.000 1.019 145 S HN 0.497 nan 8.310 nan 0.000 0.481 153 P HA 0.434 nan 4.420 nan 0.000 0.272 153 P C -0.895 176.488 177.300 0.138 0.000 1.223 153 P CA -0.481 62.692 63.100 0.122 0.000 0.784 153 P CB 0.421 32.160 31.700 0.065 0.000 0.923 154 V N 3.057 122.997 119.914 0.044 0.000 2.406 154 V HA 0.175 4.231 4.120 -0.107 0.000 0.272 154 V C 0.521 176.579 176.094 -0.060 0.000 1.043 154 V CA -0.612 61.702 62.300 0.023 0.000 0.915 154 V CB 0.843 32.666 31.823 -0.000 0.000 0.988 154 V HN 0.444 nan 8.190 nan 0.000 0.466 155 L N 6.449 127.626 121.223 -0.077 0.000 2.305 155 L HA 0.482 4.758 4.340 -0.107 0.000 0.281 155 L C -0.114 176.691 176.870 -0.108 0.000 1.085 155 L CA 0.006 54.724 54.840 -0.203 0.000 0.813 155 L CB 0.479 42.379 42.059 -0.264 0.000 1.157 155 L HN 0.616 nan 8.230 nan 0.000 0.436 156 K N 6.448 126.778 120.400 -0.118 0.000 2.471 156 K HA 0.468 4.723 4.320 -0.107 0.000 0.252 156 K C -1.201 175.369 176.600 -0.050 0.000 0.938 156 K CA -0.554 55.699 56.287 -0.057 0.000 0.796 156 K CB 2.255 34.725 32.500 -0.050 0.000 1.161 156 K HN 0.519 nan 8.250 nan 0.000 0.425 157 I N 2.162 122.742 120.570 0.018 0.000 2.416 157 I HA 0.184 4.290 4.170 -0.107 0.000 0.288 157 I C 0.864 177.045 176.117 0.108 0.000 1.051 157 I CA -0.150 61.193 61.300 0.072 0.000 1.375 157 I CB 1.063 39.202 38.000 0.231 0.000 1.407 157 I HN 0.642 nan 8.210 nan 0.000 0.516 158 G N 2.757 111.577 108.800 0.034 0.000 2.412 158 G HA2 0.420 4.316 3.960 -0.107 0.000 0.318 158 G HA3 0.420 4.316 3.960 -0.107 0.000 0.318 158 G C -0.220 174.721 174.900 0.068 0.000 1.146 158 G CA -0.178 44.896 45.100 -0.044 0.000 0.882 158 G HN 0.767 nan 8.290 nan 0.000 0.501 159 D N -1.080 119.272 120.400 -0.081 0.000 3.103 159 D HA -0.172 4.404 4.640 -0.107 0.000 0.211 159 D C 0.108 176.231 176.300 -0.296 0.000 1.100 159 D CA 0.538 54.469 54.000 -0.115 0.000 0.961 159 D CB -1.604 39.188 40.800 -0.014 0.000 1.093 159 D HN 0.320 nan 8.370 nan 0.000 0.427 160 F N 0.863 120.706 119.950 -0.178 0.000 2.607 160 F HA 0.330 4.796 4.527 -0.102 0.000 0.374 160 F C 2.079 177.768 175.800 -0.186 0.000 1.104 160 F CA 2.355 60.229 58.000 -0.209 0.000 1.296 160 F CB 0.664 39.678 39.000 0.023 0.000 1.085 160 F HN 0.202 nan 8.300 nan 0.000 0.584 161 G N 3.274 112.040 108.800 -0.057 0.000 2.234 161 G HA2 -0.325 3.571 3.960 -0.107 0.000 0.260 161 G HA3 -0.325 3.571 3.960 -0.107 0.000 0.260 161 G C 1.069 175.841 174.900 -0.215 0.000 0.987 161 G CA 0.522 45.578 45.100 -0.073 0.000 0.625 161 G HN 0.618 nan 8.290 nan 0.000 0.532 162 L N 0.173 121.249 121.223 -0.244 0.000 2.109 162 L HA 0.184 4.460 4.340 -0.107 0.000 0.207 162 L C 3.292 180.035 176.870 -0.210 0.000 1.086 162 L CA 1.461 56.115 54.840 -0.310 0.000 0.760 162 L CB -0.725 41.117 42.059 -0.361 0.000 0.910 162 L HN 0.381 nan 8.230 nan 0.000 0.437 163 A N 0.641 123.409 122.820 -0.087 0.000 1.940 163 A HA -0.256 4.000 4.320 -0.107 0.000 0.219 163 A C 2.461 179.990 177.584 -0.092 0.000 1.176 163 A CA 1.988 54.035 52.037 0.016 0.000 0.631 163 A CB -0.552 18.417 19.000 -0.052 0.000 0.814 163 A HN 0.398 nan 8.150 nan 0.000 0.446 164 R N -0.540 119.850 120.500 -0.185 0.000 2.075 164 R HA 0.051 4.327 4.340 -0.107 0.000 0.226 164 R C 2.213 178.381 176.300 -0.220 0.000 1.114 164 R CA 1.305 57.290 56.100 -0.191 0.000 0.972 164 R CB -0.411 29.784 30.300 -0.174 0.000 0.869 164 R HN 0.368 nan 8.270 nan 0.000 0.437 165 A N -0.279 122.308 122.820 -0.389 0.000 2.015 165 A HA -0.047 4.209 4.320 -0.107 0.000 0.219 165 A C 1.277 178.472 177.584 -0.648 0.000 1.163 165 A CA 1.012 52.657 52.037 -0.654 0.000 0.646 165 A CB -0.223 18.125 19.000 -1.087 0.000 0.806 165 A HN 0.485 nan 8.150 nan 0.000 0.448 166 F N -1.856 118.062 119.950 -0.054 0.000 2.856 166 F HA 0.422 4.889 4.527 -0.100 0.000 0.338 166 F C 1.324 177.158 175.800 0.057 0.000 1.100 166 F CA 0.081 58.078 58.000 -0.005 0.000 1.150 166 F CB 0.519 39.502 39.000 -0.028 0.000 1.101 166 F HN 0.429 nan 8.300 nan 0.000 0.548 180 L N 1.342 122.492 121.223 -0.122 0.000 2.592 180 L HA 0.134 4.410 4.340 -0.107 0.000 0.227 180 L C 1.598 178.571 176.870 0.172 0.000 1.127 180 L CA -0.247 54.624 54.840 0.052 0.000 0.884 180 L CB -0.089 42.007 42.059 0.061 0.000 1.065 180 L HN 0.746 nan 8.230 nan 0.000 0.457 181 W N -0.426 120.799 121.300 -0.124 0.000 2.421 181 W HA -0.133 4.473 4.660 -0.089 0.000 0.270 181 W C 1.479 177.753 176.519 -0.409 0.000 1.233 181 W CA 0.443 57.569 57.345 -0.365 0.000 1.226 181 W CB -0.824 28.209 29.460 -0.713 0.000 1.121 181 W HN 0.230 nan 8.180 nan 0.000 0.579 182 Y N -0.867 119.676 120.300 0.405 0.000 2.531 182 Y HA 0.274 4.760 4.550 -0.107 0.000 0.249 182 Y C 1.144 177.282 175.900 0.397 0.000 1.168 182 Y CA -0.705 57.625 58.100 0.383 0.000 1.226 182 Y CB -0.368 38.238 38.460 0.244 0.000 1.177 182 Y HN -0.323 nan 8.280 nan 0.000 0.527 183 R N 3.226 123.933 120.500 0.344 0.000 2.308 183 R HA 0.285 4.561 4.340 -0.107 0.000 0.305 183 R C -2.780 173.442 176.300 -0.131 0.000 1.053 183 R CA -1.787 54.403 56.100 0.150 0.000 0.957 183 R CB 0.610 30.959 30.300 0.080 0.000 1.022 183 R HN -0.059 nan 8.270 nan 0.000 0.461 184 P HA 0.169 nan 4.420 nan 0.000 0.278 184 P C -2.387 174.472 177.300 -0.735 0.000 1.258 184 P CA -1.603 60.788 63.100 -1.182 0.000 0.811 184 P CB 1.162 32.394 31.700 -0.779 0.000 1.063 185 P HA -0.162 nan 4.420 nan 0.000 0.220 185 P C 1.329 178.656 177.300 0.046 0.000 1.148 185 P CA 1.534 64.458 63.100 -0.292 0.000 0.803 185 P CB -0.058 31.565 31.700 -0.129 0.000 0.782 186 E N 0.148 120.385 120.200 0.063 0.000 2.150 186 E HA -0.128 4.158 4.350 -0.107 0.000 0.193 186 E C 1.853 178.460 176.600 0.013 0.000 0.985 186 E CA 1.022 57.556 56.400 0.223 0.000 0.814 186 E CB -0.882 28.939 29.700 0.200 0.000 0.752 186 E HN 0.178 nan 8.360 nan 0.000 0.466 187 I N 1.520 122.009 120.570 -0.134 0.000 2.286 187 I HA -0.127 3.979 4.170 -0.107 0.000 0.245 187 I C 2.746 178.823 176.117 -0.068 0.000 1.104 187 I CA 0.604 61.804 61.300 -0.166 0.000 1.397 187 I CB -1.128 36.718 38.000 -0.256 0.000 1.072 187 I HN 0.077 nan 8.210 nan 0.000 0.417 188 L N 0.091 121.270 121.223 -0.073 0.000 2.127 188 L HA -0.170 4.106 4.340 -0.107 0.000 0.211 188 L C 2.206 179.088 176.870 0.021 0.000 1.089 188 L CA 1.149 55.963 54.840 -0.044 0.000 0.757 188 L CB -0.481 41.514 42.059 -0.107 0.000 0.899 188 L HN 0.183 nan 8.230 nan 0.000 0.434 189 L N -0.382 120.880 121.223 0.065 0.000 2.627 189 L HA 0.135 4.411 4.340 -0.107 0.000 0.233 189 L C 1.296 178.222 176.870 0.094 0.000 1.144 189 L CA 0.476 55.397 54.840 0.136 0.000 0.892 189 L CB -0.266 41.906 42.059 0.188 0.000 1.039 189 L HN 0.475 nan 8.230 nan 0.000 0.442 190 G N -0.397 108.435 108.800 0.053 0.000 2.132 190 G HA2 -0.280 3.616 3.960 -0.107 0.000 0.234 190 G HA3 -0.280 3.616 3.960 -0.107 0.000 0.234 190 G C 0.360 175.283 174.900 0.039 0.000 0.989 190 G CA 0.338 45.464 45.100 0.044 0.000 0.676 190 G HN 0.341 nan 8.290 nan 0.000 0.522 191 S N -0.419 115.299 115.700 0.029 0.000 2.562 191 S HA 0.573 4.979 4.470 -0.107 0.000 0.281 191 S C 1.646 176.253 174.600 0.012 0.000 1.333 191 S CA 1.300 59.521 58.200 0.035 0.000 1.052 191 S CB 0.978 64.210 63.200 0.054 0.000 0.884 191 S HN 1.605 nan 8.310 nan 0.000 0.506 192 R N 2.752 123.296 120.500 0.074 0.000 2.312 192 R HA 0.184 4.460 4.340 -0.107 0.000 0.205 192 R C 0.586 177.003 176.300 0.194 0.000 0.904 192 R CA 0.891 57.069 56.100 0.128 0.000 1.052 192 R CB -1.085 29.292 30.300 0.129 0.000 1.014 192 R HN 0.903 nan 8.270 nan 0.000 0.503 193 H N -0.096 118.990 119.070 0.027 0.000 2.705 193 H HA 0.433 4.926 4.556 -0.105 0.000 0.291 193 H C -1.401 173.921 175.328 -0.010 0.000 1.085 193 H CA -1.016 55.065 56.048 0.055 0.000 1.357 193 H CB -0.403 29.380 29.762 0.035 0.000 1.419 193 H HN 0.363 nan 8.280 nan 0.000 0.462 194 Y N 3.840 123.951 120.300 -0.314 0.000 2.383 194 Y HA 0.215 4.703 4.550 -0.102 0.000 0.344 194 Y C 0.672 176.275 175.900 -0.494 0.000 0.986 194 Y CA -0.154 57.775 58.100 -0.286 0.000 1.175 194 Y CB 0.903 39.288 38.460 -0.124 0.000 1.152 194 Y HN 0.707 nan 8.280 nan 0.000 0.511 195 S N -0.445 115.062 115.700 -0.322 0.000 2.704 195 S HA 0.222 4.628 4.470 -0.107 0.000 0.305 195 S C 1.226 175.746 174.600 -0.132 0.000 1.107 195 S CA -0.152 57.897 58.200 -0.251 0.000 0.993 195 S CB 1.238 64.334 63.200 -0.174 0.000 1.110 195 S HN 0.747 nan 8.310 nan 0.000 0.534 196 T N -0.499 113.932 114.554 -0.205 0.000 2.760 196 T HA -0.184 4.102 4.350 -0.107 0.000 0.269 196 T C 1.792 176.451 174.700 -0.067 0.000 1.047 196 T CA 2.039 63.898 62.100 -0.403 0.000 1.139 196 T CB -1.351 67.170 68.868 -0.579 0.000 0.855 196 T HN 0.512 nan 8.240 nan 0.000 0.471 197 S N 0.792 116.484 115.700 -0.014 0.000 2.419 197 S HA -0.064 4.342 4.470 -0.107 0.000 0.235 197 S C 2.139 176.811 174.600 0.121 0.000 1.019 197 S CA 1.011 59.250 58.200 0.065 0.000 0.982 197 S CB -0.658 62.550 63.200 0.014 0.000 0.789 197 S HN 0.479 nan 8.310 nan 0.000 0.490 198 V N 2.135 122.099 119.914 0.084 0.000 2.332 198 V HA -0.205 3.851 4.120 -0.107 0.000 0.248 198 V C 2.059 178.298 176.094 0.241 0.000 1.055 198 V CA 1.878 64.255 62.300 0.128 0.000 1.038 198 V CB -0.577 31.320 31.823 0.123 0.000 0.651 198 V HN 0.410 nan 8.190 nan 0.000 0.450 199 D N -0.302 120.254 120.400 0.260 0.000 2.183 199 D HA -0.068 4.508 4.640 -0.107 0.000 0.203 199 D C 2.104 178.554 176.300 0.251 0.000 0.969 199 D CA 0.831 54.990 54.000 0.265 0.000 0.842 199 D CB -0.080 40.945 40.800 0.375 0.000 0.957 199 D HN 0.278 nan 8.370 nan 0.000 0.484 200 I N 0.501 121.237 120.570 0.276 0.000 2.226 200 I HA -0.222 3.883 4.170 -0.107 0.000 0.245 200 I C 2.393 178.651 176.117 0.234 0.000 1.100 200 I CA 0.718 62.151 61.300 0.223 0.000 1.374 200 I CB -1.182 36.940 38.000 0.203 0.000 1.057 200 I HN 0.277 nan 8.210 nan 0.000 0.413 201 W N 2.202 123.568 121.300 0.110 0.000 2.318 201 W HA -0.258 4.336 4.660 -0.111 0.000 0.313 201 W C 2.554 179.177 176.519 0.174 0.000 1.221 201 W CA 2.065 59.483 57.345 0.122 0.000 1.266 201 W CB -0.339 29.172 29.460 0.087 0.000 1.150 201 W HN 0.112 nan 8.180 nan 0.000 0.496 202 S N 1.130 117.072 115.700 0.403 0.000 2.368 202 S HA -0.207 4.199 4.470 -0.107 0.000 0.225 202 S C 1.821 176.531 174.600 0.183 0.000 1.030 202 S CA 1.744 60.143 58.200 0.332 0.000 0.999 202 S CB -0.592 62.757 63.200 0.249 0.000 0.844 202 S HN 0.270 nan 8.310 nan 0.000 0.459 203 I N 1.841 122.487 120.570 0.126 0.000 2.163 203 I HA -0.278 3.828 4.170 -0.107 0.000 0.243 203 I C 2.745 178.954 176.117 0.154 0.000 1.085 203 I CA 1.270 62.629 61.300 0.099 0.000 1.347 203 I CB -0.577 37.466 38.000 0.071 0.000 1.044 203 I HN 0.281 nan 8.210 nan 0.000 0.408 204 A N -0.074 122.812 122.820 0.109 0.000 1.908 204 A HA -0.245 4.011 4.320 -0.107 0.000 0.218 204 A C 2.446 180.026 177.584 -0.005 0.000 1.181 204 A CA 1.985 54.073 52.037 0.084 0.000 0.627 204 A CB -1.246 17.675 19.000 -0.131 0.000 0.818 204 A HN 0.572 nan 8.150 nan 0.000 0.445 205 C N -0.824 118.456 119.300 -0.033 0.000 2.425 205 C HA -0.044 4.352 4.460 -0.107 0.000 0.277 205 C C 2.553 177.663 174.990 0.201 0.000 1.280 205 C CA 0.871 59.915 59.018 0.042 0.000 1.744 205 C CB -1.349 26.529 27.740 0.231 0.000 1.989 205 C HN 0.628 nan 8.230 nan 0.000 0.491 206 I N -0.573 120.157 120.570 0.266 0.000 2.202 206 I HA -0.208 3.898 4.170 -0.107 0.000 0.242 206 I C 2.530 178.794 176.117 0.245 0.000 1.091 206 I CA 1.550 62.986 61.300 0.226 0.000 1.368 206 I CB -0.465 37.583 38.000 0.080 0.000 1.058 206 I HN 0.494 nan 8.210 nan 0.000 0.410 207 W N 2.130 123.442 121.300 0.021 0.000 2.335 207 W HA -0.262 4.332 4.660 -0.109 0.000 0.311 207 W C 2.584 179.090 176.519 -0.021 0.000 1.213 207 W CA 1.740 59.093 57.345 0.012 0.000 1.274 207 W CB -0.777 28.679 29.460 -0.007 0.000 1.148 207 W HN 0.138 nan 8.180 nan 0.000 0.498 208 A N 0.013 122.783 122.820 -0.082 0.000 1.908 208 A HA -0.286 3.970 4.320 -0.107 0.000 0.218 208 A C 2.037 179.537 177.584 -0.140 0.000 1.181 208 A CA 2.188 54.057 52.037 -0.279 0.000 0.627 208 A CB -1.095 17.689 19.000 -0.360 0.000 0.818 208 A HN 0.529 nan 8.150 nan 0.000 0.445 209 E N -0.757 119.428 120.200 -0.024 0.000 2.106 209 E HA -0.145 4.141 4.350 -0.107 0.000 0.192 209 E C 2.043 178.687 176.600 0.074 0.000 0.984 209 E CA 1.099 57.515 56.400 0.026 0.000 0.806 209 E CB -0.195 29.584 29.700 0.132 0.000 0.750 209 E HN 0.652 nan 8.360 nan 0.000 0.458 210 M N 0.152 119.836 119.600 0.139 0.000 2.159 210 M HA -0.170 4.246 4.480 -0.107 0.000 0.263 210 M C 2.160 178.537 176.300 0.130 0.000 1.063 210 M CA 1.240 56.650 55.300 0.182 0.000 1.110 210 M CB -0.102 32.668 32.600 0.283 0.000 1.374 210 M HN 0.235 nan 8.290 nan 0.000 0.411 211 L N -0.887 120.378 121.223 0.071 0.000 2.102 211 L HA -0.091 4.185 4.340 -0.107 0.000 0.202 211 L C 2.360 179.214 176.870 -0.027 0.000 1.076 211 L CA 0.963 55.810 54.840 0.012 0.000 0.761 211 L CB -0.320 41.684 42.059 -0.090 0.000 0.921 211 L HN 0.303 nan 8.230 nan 0.000 0.444 212 M N -0.992 118.570 119.600 -0.064 0.000 2.447 212 M HA 0.015 4.431 4.480 -0.107 0.000 0.264 212 M C 0.232 176.503 176.300 -0.048 0.000 1.095 212 M CA 0.396 55.648 55.300 -0.080 0.000 1.125 212 M CB 0.348 32.866 32.600 -0.137 0.000 1.389 212 M HN -0.011 nan 8.290 nan 0.000 0.459 213 K N 0.442 120.835 120.400 -0.013 0.000 3.281 213 K HA -0.140 4.116 4.320 -0.107 0.000 0.295 213 K C -0.047 176.547 176.600 -0.010 0.000 1.233 213 K CA 0.934 57.227 56.287 0.010 0.000 0.866 213 K CB -2.670 29.837 32.500 0.012 0.000 1.265 213 K HN 0.469 nan 8.250 nan 0.000 0.482 214 T N -0.464 114.060 114.554 -0.049 0.000 2.889 214 T HA 0.481 4.767 4.350 -0.107 0.000 0.315 214 T C -2.969 171.637 174.700 -0.156 0.000 1.291 214 T CA -1.456 60.586 62.100 -0.097 0.000 1.028 214 T CB 2.159 70.953 68.868 -0.124 0.000 1.235 214 T HN -0.260 nan 8.240 nan 0.000 0.491 215 P HA 0.197 nan 4.420 nan 0.000 0.271 215 P C 0.626 177.677 177.300 -0.415 0.000 1.218 215 P CA -0.504 62.393 63.100 -0.338 0.000 0.780 215 P CB 0.528 31.816 31.700 -0.687 0.000 0.901 216 L N 2.955 123.905 121.223 -0.456 0.000 2.056 216 L HA 0.075 4.351 4.340 -0.107 0.000 0.207 216 L C 0.314 176.731 176.870 -0.756 0.000 1.078 216 L CA 1.994 56.409 54.840 -0.707 0.000 0.749 216 L CB -0.593 40.866 42.059 -0.999 0.000 0.901 216 L HN 0.209 nan 8.230 nan 0.000 0.433 217 F N 1.213 120.983 119.950 -0.299 0.000 2.550 217 F HA 0.417 4.879 4.527 -0.109 0.000 0.348 217 F C -2.192 173.325 175.800 -0.471 0.000 1.219 217 F CA -2.725 55.112 58.000 -0.272 0.000 1.203 217 F CB 0.401 39.338 39.000 -0.106 0.000 1.436 217 F HN 0.012 nan 8.300 nan 0.000 0.541 218 P HA 0.205 nan 4.420 nan 0.000 0.219 218 P C 0.545 177.631 177.300 -0.357 0.000 1.847 218 P CA 0.127 62.582 63.100 -1.075 0.000 1.059 218 P CB 0.645 31.734 31.700 -1.018 0.000 1.900 219 G N 2.195 110.979 108.800 -0.028 0.000 2.527 219 G HA2 0.208 4.104 3.960 -0.107 0.000 0.248 219 G HA3 0.208 4.104 3.960 -0.107 0.000 0.248 219 G C 0.362 175.417 174.900 0.258 0.000 1.231 219 G CA -0.396 44.770 45.100 0.109 0.000 0.838 219 G HN 0.336 nan 8.290 nan 0.000 0.570 220 D N -2.177 118.299 120.400 0.127 0.000 2.479 220 D HA 0.187 4.763 4.640 -0.107 0.000 0.218 220 D C 0.637 176.964 176.300 0.045 0.000 1.177 220 D CA 0.230 54.303 54.000 0.121 0.000 0.830 220 D CB 0.248 41.103 40.800 0.091 0.000 1.014 220 D HN 0.507 nan 8.370 nan 0.000 0.503 221 S N -1.719 113.988 115.700 0.012 0.000 2.615 221 S HA 0.261 4.667 4.470 -0.107 0.000 0.268 221 S C 0.419 174.987 174.600 -0.053 0.000 1.146 221 S CA -0.856 57.327 58.200 -0.028 0.000 0.818 221 S CB 1.264 64.430 63.200 -0.057 0.000 1.111 221 S HN -0.131 nan 8.310 nan 0.000 0.465 222 E N 0.390 120.556 120.200 -0.057 0.000 2.085 222 E HA -0.095 4.191 4.350 -0.107 0.000 0.194 222 E C 1.508 178.030 176.600 -0.130 0.000 0.994 222 E CA 1.722 58.082 56.400 -0.068 0.000 0.801 222 E CB -0.428 29.248 29.700 -0.039 0.000 0.743 222 E HN 0.619 nan 8.360 nan 0.000 0.453 223 I N 1.092 121.563 120.570 -0.166 0.000 2.252 223 I HA -0.220 3.886 4.170 -0.107 0.000 0.245 223 I C 2.266 178.083 176.117 -0.500 0.000 1.102 223 I CA 1.122 62.238 61.300 -0.307 0.000 1.385 223 I CB -0.143 37.667 38.000 -0.317 0.000 1.064 223 I HN 0.037 nan 8.210 nan 0.000 0.414 224 D N 0.385 120.573 120.400 -0.352 0.000 2.178 224 D HA -0.250 4.326 4.640 -0.107 0.000 0.201 224 D C 2.110 178.312 176.300 -0.163 0.000 0.980 224 D CA 1.162 55.002 54.000 -0.266 0.000 0.842 224 D CB 0.087 40.812 40.800 -0.126 0.000 0.948 224 D HN 0.136 nan 8.370 nan 0.000 0.472 225 Q N -0.006 119.706 119.800 -0.147 0.000 2.050 225 Q HA -0.060 4.216 4.340 -0.107 0.000 0.202 225 Q C 2.197 178.020 176.000 -0.296 0.000 0.980 225 Q CA 1.353 57.076 55.803 -0.132 0.000 0.840 225 Q CB -0.446 28.251 28.738 -0.069 0.000 0.898 225 Q HN 0.404 nan 8.270 nan 0.000 0.424 226 L N -0.667 120.321 121.223 -0.391 0.000 2.083 226 L HA -0.165 4.111 4.340 -0.107 0.000 0.209 226 L C 2.075 178.446 176.870 -0.832 0.000 1.083 226 L CA 0.837 55.225 54.840 -0.755 0.000 0.752 226 L CB -0.464 41.150 42.059 -0.741 0.000 0.899 226 L HN 0.246 nan 8.230 nan 0.000 0.433 227 F N 0.386 119.964 119.950 -0.620 0.000 2.171 227 F HA -0.184 4.279 4.527 -0.106 0.000 0.300 227 F C 2.526 178.000 175.800 -0.544 0.000 1.090 227 F CA 0.977 58.687 58.000 -0.482 0.000 1.293 227 F CB -0.739 38.178 39.000 -0.139 0.000 1.013 227 F HN -0.022 nan 8.300 nan 0.000 0.486 228 K N 0.358 120.651 120.400 -0.177 0.000 2.057 228 K HA -0.110 4.146 4.320 -0.107 0.000 0.207 228 K C 2.253 178.762 176.600 -0.152 0.000 1.049 228 K CA 1.160 57.385 56.287 -0.103 0.000 0.931 228 K CB -0.806 31.699 32.500 0.008 0.000 0.714 228 K HN 0.299 nan 8.250 nan 0.000 0.440 229 I N 0.182 120.447 120.570 -0.508 0.000 2.163 229 I HA -0.250 3.856 4.170 -0.107 0.000 0.240 229 I C 2.091 178.065 176.117 -0.237 0.000 1.081 229 I CA 1.073 61.925 61.300 -0.748 0.000 1.353 229 I CB -0.328 37.181 38.000 -0.819 0.000 1.054 229 I HN -0.066 nan 8.210 nan 0.000 0.407 230 F N 1.315 121.054 119.950 -0.353 0.000 2.216 230 F HA -0.168 4.296 4.527 -0.104 0.000 0.300 230 F C 2.484 177.978 175.800 -0.509 0.000 1.085 230 F CA 0.971 58.755 58.000 -0.360 0.000 1.326 230 F CB -1.196 37.521 39.000 -0.471 0.000 1.027 230 F HN 0.133 nan 8.300 nan 0.000 0.497 231 E N -0.045 119.793 120.200 -0.603 0.000 2.097 231 E HA -0.188 4.098 4.350 -0.107 0.000 0.196 231 E C 2.321 178.891 176.600 -0.050 0.000 1.000 231 E CA 1.712 57.855 56.400 -0.428 0.000 0.804 231 E CB -0.206 29.307 29.700 -0.312 0.000 0.740 231 E HN 0.185 nan 8.360 nan 0.000 0.454 232 V N 0.249 120.188 119.914 0.042 0.000 2.379 232 V HA -0.119 3.937 4.120 -0.107 0.000 0.243 232 V C 1.916 178.084 176.094 0.123 0.000 1.035 232 V CA 1.188 63.560 62.300 0.119 0.000 1.035 232 V CB -0.092 31.887 31.823 0.260 0.000 0.673 232 V HN 0.231 nan 8.190 nan 0.000 0.457 233 L N -0.326 120.991 121.223 0.156 0.000 2.616 233 L HA 0.537 4.813 4.340 -0.107 0.000 0.229 233 L C 0.996 177.963 176.870 0.161 0.000 1.110 233 L CA 0.614 55.555 54.840 0.169 0.000 0.884 233 L CB -0.048 42.148 42.059 0.229 0.000 1.115 233 L HN 0.508 nan 8.230 nan 0.000 0.481 234 G N 1.123 110.020 108.800 0.162 0.000 2.690 234 G HA2 -0.178 3.718 3.960 -0.107 0.000 0.686 234 G HA3 -0.178 3.718 3.960 -0.107 0.000 0.686 234 G C -1.160 173.799 174.900 0.099 0.000 1.277 234 G CA -0.855 44.333 45.100 0.147 0.000 0.799 234 G HN -0.042 nan 8.290 nan 0.000 0.613 235 L N 2.933 124.154 121.223 -0.004 0.000 2.360 235 L HA 0.595 4.871 4.340 -0.107 0.000 0.276 235 L C -1.236 175.600 176.870 -0.057 0.000 1.121 235 L CA -1.234 53.439 54.840 -0.277 0.000 0.845 235 L CB 0.416 42.354 42.059 -0.202 0.000 1.143 235 L HN 0.548 nan 8.230 nan 0.000 0.452 236 P HA 0.283 nan 4.420 nan 0.000 0.272 236 P C -1.625 175.702 177.300 0.045 0.000 1.240 236 P CA -0.273 62.904 63.100 0.130 0.000 0.791 236 P CB 0.666 32.535 31.700 0.281 0.000 0.978 237 D N -1.779 118.622 120.400 0.001 0.000 2.732 237 D HA 0.177 4.753 4.640 -0.107 0.000 0.292 237 D C 0.001 176.228 176.300 -0.121 0.000 1.135 237 D CA -0.468 53.475 54.000 -0.094 0.000 1.071 237 D CB -0.180 40.609 40.800 -0.018 0.000 1.457 237 D HN 0.056 nan 8.370 nan 0.000 0.547 238 D N -0.943 119.366 120.400 -0.152 0.000 2.371 238 D HA -0.012 4.564 4.640 -0.107 0.000 0.221 238 D C 1.099 177.380 176.300 -0.031 0.000 0.986 238 D CA 0.865 54.787 54.000 -0.129 0.000 0.899 238 D CB 0.158 40.868 40.800 -0.149 0.000 0.902 238 D HN 0.407 nan 8.370 nan 0.000 0.530 239 T N -0.364 114.187 114.554 -0.005 0.000 2.814 239 T HA -0.096 4.190 4.350 -0.107 0.000 0.254 239 T C 2.203 176.939 174.700 0.061 0.000 1.037 239 T CA 1.660 63.775 62.100 0.025 0.000 1.143 239 T CB -0.240 68.640 68.868 0.019 0.000 0.866 239 T HN 0.275 nan 8.240 nan 0.000 0.431 240 T N -1.850 112.752 114.554 0.080 0.000 2.915 240 T HA -0.098 4.188 4.350 -0.107 0.000 0.269 240 T C 0.456 175.279 174.700 0.205 0.000 1.071 240 T CA 0.549 62.721 62.100 0.120 0.000 1.132 240 T CB -0.085 68.860 68.868 0.128 0.000 0.878 240 T HN 0.431 nan 8.240 nan 0.000 0.479 241 W N 2.373 123.648 121.300 -0.040 0.000 2.258 241 W HA 0.496 5.091 4.660 -0.108 0.000 0.287 241 W C -3.500 172.967 176.519 -0.088 0.000 1.024 241 W CA -3.549 53.766 57.345 -0.049 0.000 1.377 241 W CB 0.937 30.368 29.460 -0.048 0.000 1.351 241 W HN -0.025 nan 8.180 nan 0.000 0.334 242 P HA 0.215 nan 4.420 nan 0.000 0.261 242 P C 0.876 178.213 177.300 0.062 0.000 1.183 242 P CA 2.690 65.844 63.100 0.090 0.000 0.761 242 P CB 0.667 32.416 31.700 0.082 0.000 0.785 243 G N 2.093 110.826 108.800 -0.111 0.000 2.194 243 G HA2 -0.302 3.594 3.960 -0.107 0.000 0.236 243 G HA3 -0.302 3.594 3.960 -0.107 0.000 0.236 243 G C 1.011 175.667 174.900 -0.407 0.000 0.987 243 G CA 0.123 45.120 45.100 -0.172 0.000 0.635 243 G HN 0.500 nan 8.290 nan 0.000 0.520 244 V N 1.833 121.307 119.914 -0.732 0.000 2.407 244 V HA -0.103 3.953 4.120 -0.107 0.000 0.248 244 V C 2.988 178.436 176.094 -1.076 0.000 1.055 244 V CA 3.875 65.432 62.300 -1.239 0.000 1.049 244 V CB -0.481 30.306 31.823 -1.725 0.000 0.662 244 V HN 1.111 nan 8.190 nan 0.000 0.455 245 T N -2.223 111.686 114.554 -1.075 0.000 3.118 245 T HA 0.151 4.437 4.350 -0.107 0.000 0.260 245 T C 1.440 175.875 174.700 -0.442 0.000 1.139 245 T CA 0.947 62.342 62.100 -1.174 0.000 1.085 245 T CB -0.147 68.239 68.868 -0.804 0.000 0.934 245 T HN 0.575 nan 8.240 nan 0.000 0.518 246 A N 0.541 123.170 122.820 -0.318 0.000 2.308 246 A HA 0.551 4.807 4.320 -0.107 0.000 0.217 246 A C 0.825 178.356 177.584 -0.088 0.000 1.216 246 A CA -0.449 51.501 52.037 -0.145 0.000 0.864 246 A CB -0.267 18.660 19.000 -0.122 0.000 0.902 246 A HN 0.543 nan 8.150 nan 0.000 0.499 247 L N -0.140 121.019 121.223 -0.107 0.000 2.452 247 L HA 0.159 4.435 4.340 -0.107 0.000 0.267 247 L C -1.319 175.588 176.870 0.062 0.000 1.188 247 L CA -1.653 53.175 54.840 -0.020 0.000 0.821 247 L CB 0.750 42.784 42.059 -0.042 0.000 1.102 247 L HN 0.057 nan 8.230 nan 0.000 0.470 248 P HA -0.139 nan 4.420 nan 0.000 0.216 248 P C 0.246 177.589 177.300 0.071 0.000 1.150 248 P CA 1.303 64.436 63.100 0.054 0.000 0.837 248 P CB 0.203 31.930 31.700 0.044 0.000 0.786 249 D N -3.005 117.457 120.400 0.104 0.000 2.424 249 D HA 0.003 4.579 4.640 -0.107 0.000 0.220 249 D C 0.095 176.480 176.300 0.142 0.000 1.150 249 D CA -0.245 53.814 54.000 0.098 0.000 0.831 249 D CB -0.143 40.713 40.800 0.094 0.000 0.981 249 D HN 0.249 nan 8.370 nan 0.000 0.500 250 W N 2.553 123.840 121.300 -0.021 0.000 2.223 250 W HA 0.053 4.648 4.660 -0.108 0.000 0.334 250 W C -0.339 175.988 176.519 -0.319 0.000 1.334 250 W CA 0.245 57.553 57.345 -0.062 0.000 1.246 250 W CB 0.689 30.095 29.460 -0.091 0.000 1.184 250 W HN -0.300 nan 8.180 nan 0.000 0.563 251 K N 4.210 123.585 120.400 -1.709 0.000 2.358 251 K HA 0.206 4.462 4.320 -0.107 0.000 0.260 251 K C 1.059 176.883 176.600 -1.293 0.000 0.956 251 K CA -0.091 55.358 56.287 -1.397 0.000 0.834 251 K CB 1.677 33.245 32.500 -1.554 0.000 1.102 251 K HN 0.625 nan 8.250 nan 0.000 0.431 252 Q N 0.986 120.482 119.800 -0.507 0.000 2.297 252 Q HA -0.127 4.149 4.340 -0.107 0.000 0.208 252 Q C 1.621 177.495 176.000 -0.211 0.000 0.981 252 Q CA 2.332 58.027 55.803 -0.179 0.000 0.876 252 Q CB -0.581 28.137 28.738 -0.032 0.000 0.921 252 Q HN 0.725 nan 8.270 nan 0.000 0.446 253 S N -1.182 114.338 115.700 -0.300 0.000 2.605 253 S HA 0.315 4.721 4.470 -0.107 0.000 0.217 253 S C 0.119 174.653 174.600 -0.110 0.000 0.958 253 S CA -0.709 57.389 58.200 -0.169 0.000 0.919 253 S CB -0.380 62.746 63.200 -0.123 0.000 0.780 253 S HN 0.368 nan 8.310 nan 0.000 0.507 254 F N 3.608 123.412 119.950 -0.244 0.000 2.602 254 F HA 0.317 4.780 4.527 -0.107 0.000 0.367 254 F C -1.952 173.677 175.800 -0.286 0.000 1.126 254 F CA -2.204 55.656 58.000 -0.234 0.000 1.321 254 F CB -0.551 38.220 39.000 -0.381 0.000 1.094 254 F HN 0.080 nan 8.300 nan 0.000 0.594 255 P HA -0.007 nan 4.420 nan 0.000 0.269 255 P C -0.421 176.569 177.300 -0.517 0.000 1.209 255 P CA -0.152 62.636 63.100 -0.521 0.000 0.776 255 P CB 0.418 31.480 31.700 -1.062 0.000 0.876 256 K N 3.053 123.220 120.400 -0.388 0.000 2.737 256 K HA 0.191 4.447 4.320 -0.107 0.000 0.251 256 K C -0.214 176.264 176.600 -0.203 0.000 1.280 256 K CA -0.175 55.984 56.287 -0.213 0.000 1.219 256 K CB -1.131 31.293 32.500 -0.127 0.000 1.587 256 K HN 0.385 nan 8.250 nan 0.000 0.279 257 F N 0.650 120.528 119.950 -0.120 0.000 2.578 257 F HA 0.003 4.467 4.527 -0.106 0.000 0.376 257 F C 1.836 177.611 175.800 -0.041 0.000 1.085 257 F CA 0.251 58.206 58.000 -0.075 0.000 1.260 257 F CB 0.537 39.504 39.000 -0.054 0.000 1.095 257 F HN 0.203 nan 8.300 nan 0.000 0.573 258 R N 1.557 122.152 120.500 0.158 0.000 2.140 258 R HA 0.306 4.582 4.340 -0.107 0.000 0.213 258 R C 0.364 176.730 176.300 0.110 0.000 1.059 258 R CA 0.461 56.619 56.100 0.098 0.000 1.000 258 R CB 0.010 30.345 30.300 0.059 0.000 0.910 258 R HN 0.904 nan 8.270 nan 0.000 0.455 259 G N 0.922 109.804 108.800 0.137 0.000 3.363 259 G HA2 -0.136 3.760 3.960 -0.107 0.000 0.685 259 G HA3 -0.136 3.760 3.960 -0.107 0.000 0.685 259 G C -0.301 174.644 174.900 0.076 0.000 1.199 259 G CA -0.652 44.512 45.100 0.107 0.000 0.946 259 G HN 0.084 nan 8.290 nan 0.000 0.558 260 K N 0.512 120.950 120.400 0.064 0.000 2.209 260 K HA 0.104 4.360 4.320 -0.107 0.000 0.204 260 K C 1.510 178.121 176.600 0.018 0.000 1.048 260 K CA 1.459 57.767 56.287 0.035 0.000 0.940 260 K CB -0.264 32.248 32.500 0.020 0.000 0.729 260 K HN 2.240 nan 8.250 nan 0.000 0.451 261 T N -3.017 111.552 114.554 0.024 0.000 0.541 261 T HA -0.150 4.136 4.350 -0.107 0.000 0.774 261 T C 0.552 175.235 174.700 -0.028 0.000 0.992 261 T CA -0.037 62.066 62.100 0.006 0.000 4.077 261 T CB -1.021 67.846 68.868 -0.002 0.000 2.303 261 T HN 0.073 nan 8.240 nan 0.000 0.398 262 L N 1.867 123.063 121.223 -0.046 0.000 2.083 262 L HA -0.067 4.209 4.340 -0.107 0.000 0.209 262 L C 2.974 179.772 176.870 -0.119 0.000 1.083 262 L CA 2.240 57.016 54.840 -0.107 0.000 0.752 262 L CB -0.525 41.452 42.059 -0.137 0.000 0.899 262 L HN 0.885 nan 8.230 nan 0.000 0.433 263 K N 0.341 120.688 120.400 -0.088 0.000 2.020 263 K HA -0.235 4.021 4.320 -0.107 0.000 0.212 263 K C 2.333 178.887 176.600 -0.077 0.000 1.050 263 K CA 1.585 57.822 56.287 -0.083 0.000 0.929 263 K CB -0.057 32.409 32.500 -0.056 0.000 0.714 263 K HN 0.140 nan 8.250 nan 0.000 0.443 264 R N -0.025 120.440 120.500 -0.059 0.000 2.081 264 R HA -0.112 4.164 4.340 -0.107 0.000 0.235 264 R C 2.253 178.509 176.300 -0.072 0.000 1.131 264 R CA 1.542 57.610 56.100 -0.053 0.000 0.960 264 R CB -0.183 30.097 30.300 -0.034 0.000 0.856 264 R HN 0.112 nan 8.270 nan 0.000 0.436 265 V N 0.806 120.664 119.914 -0.093 0.000 2.323 265 V HA -0.175 3.881 4.120 -0.107 0.000 0.244 265 V C 1.418 177.425 176.094 -0.145 0.000 1.041 265 V CA 1.664 63.891 62.300 -0.121 0.000 1.025 265 V CB -0.137 31.595 31.823 -0.152 0.000 0.656 265 V HN 0.358 nan 8.190 nan 0.000 0.451 266 L N -2.105 119.019 121.223 -0.166 0.000 3.521 266 L HA 0.608 4.884 4.340 -0.107 0.000 0.323 266 L C 1.589 178.358 176.870 -0.169 0.000 1.268 266 L CA 0.785 55.515 54.840 -0.182 0.000 1.064 266 L CB -0.713 41.194 42.059 -0.253 0.000 1.455 266 L HN -0.019 nan 8.230 nan 0.000 0.622 267 G N 0.699 109.416 108.800 -0.138 0.000 2.448 267 G HA2 -0.114 3.782 3.960 -0.107 0.000 0.219 267 G HA3 -0.114 3.782 3.960 -0.107 0.000 0.219 267 G C 1.483 176.329 174.900 -0.090 0.000 1.127 267 G CA 0.930 45.960 45.100 -0.117 0.000 0.766 267 G HN 0.564 nan 8.290 nan 0.000 0.552 268 A N 0.174 122.946 122.820 -0.080 0.000 2.125 268 A HA 0.199 4.455 4.320 -0.107 0.000 0.219 268 A C 2.168 179.718 177.584 -0.057 0.000 1.156 268 A CA 0.837 52.838 52.037 -0.060 0.000 0.671 268 A CB -0.178 18.790 19.000 -0.053 0.000 0.794 268 A HN 0.392 nan 8.150 nan 0.000 0.459 269 L N -1.718 119.457 121.223 -0.080 0.000 2.616 269 L HA 0.312 4.588 4.340 -0.107 0.000 0.229 269 L C -0.299 176.540 176.870 -0.052 0.000 1.110 269 L CA -0.112 54.688 54.840 -0.067 0.000 0.884 269 L CB 0.293 42.293 42.059 -0.099 0.000 1.115 269 L HN 0.239 nan 8.230 nan 0.000 0.481 270 L N 0.256 121.435 121.223 -0.072 0.000 2.422 270 L HA 0.340 4.616 4.340 -0.107 0.000 0.264 270 L C -0.654 176.200 176.870 -0.027 0.000 0.984 270 L CA -0.728 54.079 54.840 -0.056 0.000 0.819 270 L CB 1.741 43.680 42.059 -0.199 0.000 1.330 270 L HN -0.009 nan 8.230 nan 0.000 0.410 271 D N 0.904 121.330 120.400 0.043 0.000 2.372 271 D HA 0.025 4.601 4.640 -0.107 0.000 0.243 271 D C 0.412 176.713 176.300 0.002 0.000 1.297 271 D CA -0.037 53.986 54.000 0.037 0.000 0.958 271 D CB 0.613 41.459 40.800 0.076 0.000 1.114 271 D HN 0.481 nan 8.370 nan 0.000 0.496 272 D N -0.512 119.895 120.400 0.013 0.000 2.117 272 D HA -0.145 4.431 4.640 -0.107 0.000 0.197 272 D C 1.696 178.007 176.300 0.018 0.000 0.987 272 D CA 1.165 55.167 54.000 0.004 0.000 0.829 272 D CB -0.094 40.718 40.800 0.020 0.000 0.961 272 D HN 0.595 nan 8.370 nan 0.000 0.460 273 E N 0.068 120.322 120.200 0.090 0.000 2.106 273 E HA -0.078 4.208 4.350 -0.107 0.000 0.192 273 E C 2.149 178.707 176.600 -0.070 0.000 0.984 273 E CA 0.875 57.387 56.400 0.187 0.000 0.806 273 E CB -0.149 29.772 29.700 0.368 0.000 0.750 273 E HN 0.256 nan 8.360 nan 0.000 0.458 274 G N 1.254 109.865 108.800 -0.314 0.000 2.418 274 G HA2 -0.251 3.645 3.960 -0.107 0.000 0.217 274 G HA3 -0.251 3.645 3.960 -0.107 0.000 0.217 274 G C 1.518 176.133 174.900 -0.475 0.000 1.158 274 G CA 0.430 44.989 45.100 -0.902 0.000 0.771 274 G HN 0.140 nan 8.290 nan 0.000 0.545 275 L N 1.019 122.061 121.223 -0.303 0.000 2.046 275 L HA -0.008 4.268 4.340 -0.107 0.000 0.208 275 L C 2.247 179.000 176.870 -0.195 0.000 1.077 275 L CA 2.463 57.144 54.840 -0.264 0.000 0.747 275 L CB -0.659 41.297 42.059 -0.170 0.000 0.896 275 L HN 0.305 nan 8.230 nan 0.000 0.432 276 D N -1.188 119.143 120.400 -0.115 0.000 2.104 276 D HA -0.247 4.329 4.640 -0.107 0.000 0.194 276 D C 2.145 178.387 176.300 -0.097 0.000 0.994 276 D CA 1.493 55.477 54.000 -0.027 0.000 0.830 276 D CB -0.137 40.744 40.800 0.135 0.000 0.959 276 D HN 0.254 nan 8.370 nan 0.000 0.452 277 L N 0.137 121.160 121.223 -0.334 0.000 2.012 277 L HA -0.062 4.214 4.340 -0.107 0.000 0.210 277 L C 2.164 178.977 176.870 -0.094 0.000 1.073 277 L CA 1.539 56.124 54.840 -0.425 0.000 0.748 277 L CB -1.081 40.575 42.059 -0.671 0.000 0.891 277 L HN 0.269 nan 8.230 nan 0.000 0.431 278 L N -0.953 120.205 121.223 -0.107 0.000 2.046 278 L HA -0.192 4.084 4.340 -0.107 0.000 0.208 278 L C 2.304 179.089 176.870 -0.142 0.000 1.077 278 L CA 2.453 57.192 54.840 -0.168 0.000 0.747 278 L CB -1.024 40.656 42.059 -0.632 0.000 0.896 278 L HN 0.355 nan 8.230 nan 0.000 0.432 279 T N -0.174 114.301 114.554 -0.133 0.000 2.788 279 T HA -0.161 4.125 4.350 -0.107 0.000 0.268 279 T C 1.876 176.564 174.700 -0.020 0.000 1.044 279 T CA 1.304 63.359 62.100 -0.074 0.000 1.139 279 T CB -0.515 68.319 68.868 -0.057 0.000 0.867 279 T HN 0.541 nan 8.240 nan 0.000 0.454 280 A N 1.108 123.925 122.820 -0.005 0.000 1.969 280 A HA 0.072 4.328 4.320 -0.107 0.000 0.218 280 A C 2.233 179.845 177.584 0.046 0.000 1.169 280 A CA 1.133 53.191 52.037 0.035 0.000 0.635 280 A CB -0.561 18.476 19.000 0.061 0.000 0.810 280 A HN 0.478 nan 8.150 nan 0.000 0.445 281 M N -1.026 118.594 119.600 0.034 0.000 2.447 281 M HA 0.163 4.579 4.480 -0.107 0.000 0.264 281 M C 0.706 177.015 176.300 0.016 0.000 1.095 281 M CA 0.833 56.164 55.300 0.052 0.000 1.125 281 M CB 0.020 32.661 32.600 0.067 0.000 1.389 281 M HN 0.219 nan 8.290 nan 0.000 0.459 282 L N 0.182 121.375 121.223 -0.050 0.000 2.928 282 L HA 0.186 4.462 4.340 -0.107 0.000 0.246 282 L C 0.135 177.097 176.870 0.154 0.000 1.239 282 L CA -0.404 54.363 54.840 -0.122 0.000 1.035 282 L CB 0.005 41.886 42.059 -0.297 0.000 1.360 282 L HN 0.052 nan 8.230 nan 0.000 0.529 283 E N 0.688 120.974 120.200 0.143 0.000 2.415 283 E HA -0.014 4.272 4.350 -0.107 0.000 0.263 283 E C 0.819 177.494 176.600 0.124 0.000 0.995 283 E CA 0.321 56.785 56.400 0.106 0.000 0.915 283 E CB 1.304 31.022 29.700 0.030 0.000 0.951 283 E HN 0.333 nan 8.360 nan 0.000 0.449 284 M N 0.953 120.568 119.600 0.026 0.000 2.236 284 M HA -0.088 4.328 4.480 -0.107 0.000 0.266 284 M C 0.747 176.441 176.300 -1.009 0.000 1.070 284 M CA 0.603 55.781 55.300 -0.205 0.000 1.137 284 M CB 0.094 32.751 32.600 0.095 0.000 1.378 284 M HN 0.283 nan 8.290 nan 0.000 0.426 285 D N 1.744 121.554 120.400 -0.984 0.000 2.358 285 D HA 0.036 4.612 4.640 -0.107 0.000 0.258 285 D C -1.695 174.208 176.300 -0.662 0.000 1.223 285 D CA -1.958 51.211 54.000 -1.386 0.000 0.886 285 D CB 1.030 41.398 40.800 -0.719 0.000 1.120 285 D HN 0.041 nan 8.370 nan 0.000 0.482 286 P HA -0.171 nan 4.420 nan 0.000 0.219 286 P C 1.496 178.725 177.300 -0.118 0.000 1.146 286 P CA 0.850 63.810 63.100 -0.232 0.000 0.808 286 P CB -0.027 31.582 31.700 -0.152 0.000 0.779 287 V N -1.859 117.986 119.914 -0.116 0.000 2.809 287 V HA -0.054 4.002 4.120 -0.107 0.000 0.256 287 V C 1.844 177.918 176.094 -0.034 0.000 1.080 287 V CA 1.386 63.663 62.300 -0.039 0.000 1.102 287 V CB -1.421 30.399 31.823 -0.005 0.000 0.705 287 V HN 0.020 nan 8.190 nan 0.000 0.475 288 K N 0.224 120.583 120.400 -0.067 0.000 2.404 288 K HA 0.211 4.466 4.320 -0.107 0.000 0.194 288 K C 1.060 177.660 176.600 -0.001 0.000 1.023 288 K CA -0.230 56.041 56.287 -0.027 0.000 1.094 288 K CB 0.118 32.597 32.500 -0.034 0.000 0.841 288 K HN 0.414 nan 8.250 nan 0.000 0.523 289 R N 1.969 122.469 120.500 -0.001 0.000 2.389 289 R HA 0.169 4.445 4.340 -0.107 0.000 0.295 289 R C -0.058 176.280 176.300 0.064 0.000 1.075 289 R CA -0.189 55.938 56.100 0.046 0.000 1.005 289 R CB 0.409 30.751 30.300 0.069 0.000 0.987 289 R HN 0.098 nan 8.270 nan 0.000 0.452 290 I N 3.417 124.034 120.570 0.079 0.000 2.845 290 I HA -0.121 3.985 4.170 -0.107 0.000 0.296 290 I C 0.300 176.478 176.117 0.102 0.000 1.216 290 I CA 0.596 61.951 61.300 0.092 0.000 1.438 290 I CB 0.650 38.713 38.000 0.105 0.000 1.342 290 I HN 0.784 nan 8.210 nan 0.000 0.577 291 S N 5.931 121.690 115.700 0.099 0.000 2.592 291 S HA 0.323 4.728 4.470 -0.107 0.000 0.271 291 S C 1.125 175.793 174.600 0.114 0.000 1.326 291 S CA -0.240 58.027 58.200 0.112 0.000 1.024 291 S CB 1.693 64.948 63.200 0.092 0.000 0.921 291 S HN 0.815 nan 8.310 nan 0.000 0.527 292 A N 2.225 125.122 122.820 0.129 0.000 1.917 292 A HA -0.183 4.073 4.320 -0.107 0.000 0.219 292 A C 2.161 179.761 177.584 0.026 0.000 1.182 292 A CA 2.030 54.098 52.037 0.052 0.000 0.633 292 A CB -0.985 18.010 19.000 -0.007 0.000 0.819 292 A HN 0.982 nan 8.150 nan 0.000 0.448 293 K N -0.568 119.861 120.400 0.047 0.000 2.009 293 K HA -0.213 4.043 4.320 -0.107 0.000 0.210 293 K C 1.691 178.332 176.600 0.070 0.000 1.049 293 K CA 1.733 58.044 56.287 0.039 0.000 0.929 293 K CB -0.262 32.264 32.500 0.044 0.000 0.714 293 K HN 0.446 nan 8.250 nan 0.000 0.440 294 N N 0.704 119.459 118.700 0.091 0.000 2.244 294 N HA -0.119 4.557 4.740 -0.107 0.000 0.183 294 N C 1.663 177.284 175.510 0.184 0.000 1.016 294 N CA 1.204 54.328 53.050 0.123 0.000 0.866 294 N CB -0.353 38.202 38.487 0.113 0.000 0.980 294 N HN 0.328 nan 8.380 nan 0.000 0.430 295 A N 1.433 124.355 122.820 0.170 0.000 1.883 295 A HA -0.080 4.176 4.320 -0.107 0.000 0.217 295 A C 2.342 180.126 177.584 0.334 0.000 1.186 295 A CA 0.990 53.164 52.037 0.229 0.000 0.624 295 A CB -0.813 18.273 19.000 0.144 0.000 0.822 295 A HN 0.224 nan 8.150 nan 0.000 0.444 296 L N -0.820 120.489 121.223 0.143 0.000 2.131 296 L HA -0.187 4.089 4.340 -0.107 0.000 0.210 296 L C 2.207 179.256 176.870 0.299 0.000 1.092 296 L CA 1.483 56.374 54.840 0.086 0.000 0.759 296 L CB -0.485 41.520 42.059 -0.089 0.000 0.903 296 L HN 0.461 nan 8.230 nan 0.000 0.435 297 E N -1.754 118.594 120.200 0.247 0.000 2.502 297 E HA -0.057 4.229 4.350 -0.107 0.000 0.194 297 E C 0.605 177.349 176.600 0.240 0.000 1.062 297 E CA -0.205 56.325 56.400 0.217 0.000 0.867 297 E CB 0.054 29.835 29.700 0.135 0.000 0.888 297 E HN 0.333 nan 8.360 nan 0.000 0.510 298 H N 0.915 120.132 119.070 0.244 0.000 2.815 298 H HA 0.001 4.493 4.556 -0.106 0.000 0.350 298 H C -1.742 173.688 175.328 0.170 0.000 1.080 298 H CA -1.410 54.750 56.048 0.186 0.000 1.433 298 H CB 1.264 31.131 29.762 0.174 0.000 1.432 298 H HN -0.137 nan 8.280 nan 0.000 0.592 299 P HA -0.188 nan 4.420 nan 0.000 0.220 299 P C 1.103 178.560 177.300 0.261 0.000 1.144 299 P CA 1.036 64.153 63.100 0.028 0.000 0.800 299 P CB -0.230 31.443 31.700 -0.044 0.000 0.772 300 Y N -0.593 119.890 120.300 0.305 0.000 2.256 300 Y HA -0.155 4.331 4.550 -0.108 0.000 0.288 300 Y C 1.256 177.061 175.900 -0.157 0.000 1.155 300 Y CA 1.391 59.498 58.100 0.010 0.000 1.203 300 Y CB -0.718 37.543 38.460 -0.332 0.000 0.980 300 Y HN -0.118 nan 8.280 nan 0.000 0.530 301 F N -0.964 119.085 119.950 0.164 0.000 2.639 301 F HA 0.188 4.651 4.527 -0.107 0.000 0.300 301 F C 1.805 177.728 175.800 0.205 0.000 1.109 301 F CA 0.284 58.303 58.000 0.032 0.000 1.335 301 F CB -0.453 38.572 39.000 0.041 0.000 1.014 301 F HN 0.066 nan 8.300 nan 0.000 0.537 302 S N -2.064 113.725 115.700 0.148 0.000 2.557 302 S HA 0.061 4.467 4.470 -0.107 0.000 0.223 302 S C 0.986 175.432 174.600 -0.257 0.000 0.969 302 S CA 0.020 58.169 58.200 -0.085 0.000 0.927 302 S CB -0.606 62.451 63.200 -0.240 0.000 0.806 302 S HN 0.411 nan 8.310 nan 0.000 0.489 303 H N 2.172 121.325 119.070 0.138 0.000 2.594 303 H HA 0.331 4.822 4.556 -0.107 0.000 0.279 303 H C 0.021 175.358 175.328 0.015 0.000 1.042 303 H CA -0.146 55.939 56.048 0.062 0.000 1.177 303 H CB -0.009 29.776 29.762 0.038 0.000 1.524 303 H HN 0.392 nan 8.280 nan 0.000 0.537 304 N N 2.295 121.012 118.700 0.028 0.000 2.721 304 N HA -0.149 4.527 4.740 -0.107 0.000 0.249 304 N C -0.525 174.903 175.510 -0.136 0.000 1.072 304 N CA 1.182 54.123 53.050 -0.180 0.000 0.710 304 N CB -1.044 37.368 38.487 -0.126 0.000 0.993 304 N HN 0.613 nan 8.380 nan 0.000 0.547 305 D N -0.389 120.025 120.400 0.023 0.000 2.772 305 D HA 0.280 4.856 4.640 -0.107 0.000 0.272 305 D C 0.232 176.624 176.300 0.154 0.000 1.314 305 D CA -0.409 53.629 54.000 0.063 0.000 0.835 305 D CB -0.600 40.250 40.800 0.084 0.000 1.080 305 D HN 0.405 nan 8.370 nan 0.000 0.482 306 F N -2.091 117.806 119.950 -0.088 0.000 2.741 306 F HA 0.478 4.941 4.527 -0.107 0.000 0.311 306 F C -1.750 173.971 175.800 -0.132 0.000 1.149 306 F CA -1.240 56.699 58.000 -0.103 0.000 0.930 306 F CB 0.942 39.890 39.000 -0.086 0.000 1.312 306 F HN -0.343 nan 8.300 nan 0.000 0.450 307 D N 3.756 124.134 120.400 -0.037 0.000 2.373 307 D HA 0.332 4.908 4.640 -0.107 0.000 0.227 307 D C -2.497 173.805 176.300 0.005 0.000 1.091 307 D CA -0.911 53.019 54.000 -0.117 0.000 0.840 307 D CB 1.803 42.574 40.800 -0.048 0.000 1.060 307 D HN 0.270 nan 8.370 nan 0.000 0.502 308 P HA 0.000 nan 4.420 nan 0.000 0.216 308 P CA 0.000 63.114 63.100 0.023 0.000 0.800 308 P CB 0.000 31.615 31.700 -0.141 0.000 0.726