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 3h1l_1_O DATA FIRST_RESID 18 DATA SEQUENCE CPGAEDLEIT KLPNGLIIAS LENFSPASRI GVFIKAGSRY ETTANLGTAH DATA SEQUENCE LLRLASPLTT KGASSFRITR GIEAVGGSLS VYSTREKMTY CVECLRDHVD DATA SEQUENCE TVMEYLLNVT TAPEFRPWEV TDLQPQLKVD KAVAFQSPQV GVLENLHAAA DATA SEQUENCE YKTALANPLY CPDYRIGKIT SEQLHHFVQN NFTSARMALV GIGVKHSDLK DATA SEQUENCE QVAEQFLNIR SGAGTSSAKA TYWGGEIREQ NGHSLVHAAV VTEGAAVGSA DATA SEQUENCE EANAFSVLQH VLGAGPLIKR GSSVTSKLYQ GVAKATTQPF DASAFNVNYS DATA SEQUENCE DSGLFGFYTI SQAAHAGEVI RAAMNQLKAA AQGGVTEEDV TKAKNQLKAT DATA SEQUENCE YLMSVETAQG LLNEIGSEAL LSGTHTAPSV VAQKIDSVTS ADVVNAAKKF DATA SEQUENCE VSGKKSMAAS GDLGSTPFLD EL 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 18 C HA 0.000 nan 4.460 nan 0.000 0.325 18 C C 0.000 174.845 174.990 -0.242 0.000 1.270 18 C CA 0.000 58.934 59.018 -0.140 0.000 1.963 18 C CB 0.000 27.669 27.740 -0.118 0.000 2.134 19 P HA 0.307 nan 4.420 nan 0.000 0.269 19 P C 0.414 177.347 177.300 -0.611 0.000 1.153 19 P CA 1.320 63.856 63.100 -0.941 0.000 0.754 19 P CB 0.183 30.974 31.700 -1.515 0.000 0.758 20 G N -0.460 108.032 108.800 -0.512 0.000 3.385 20 G HA2 0.597 4.557 3.960 0.000 0.000 0.179 20 G HA3 0.597 4.557 3.960 0.000 0.000 0.179 20 G C -1.311 173.619 174.900 0.050 0.000 1.433 20 G CA 0.232 45.239 45.100 -0.155 0.000 1.086 20 G HN 0.779 nan 8.290 nan 0.000 0.763 21 A N 0.095 122.974 122.820 0.098 0.000 2.343 21 A HA 0.774 5.094 4.320 0.000 0.000 0.308 21 A C -0.350 177.313 177.584 0.133 0.000 1.092 21 A CA -0.435 51.679 52.037 0.128 0.000 0.751 21 A CB 1.560 20.598 19.000 0.064 0.000 1.203 21 A HN 0.302 nan 8.150 nan 0.000 0.452 22 E N 0.714 120.990 120.200 0.128 0.000 3.552 22 E HA 0.417 4.767 4.350 0.000 0.000 0.264 22 E C -1.039 175.568 176.600 0.012 0.000 1.170 22 E CA -0.492 55.946 56.400 0.063 0.000 1.313 22 E CB 0.710 30.417 29.700 0.011 0.000 1.522 22 E HN 0.671 nan 8.360 nan 0.000 0.653 23 D N 0.799 121.183 120.400 -0.026 0.000 2.896 23 D HA 0.174 4.814 4.640 0.000 0.000 0.241 23 D C -0.859 175.380 176.300 -0.102 0.000 1.188 23 D CA -0.618 53.350 54.000 -0.055 0.000 0.879 23 D CB 2.074 42.841 40.800 -0.054 0.000 1.553 23 D HN 0.070 nan 8.370 nan 0.000 0.515 24 L N 3.320 124.464 121.223 -0.131 0.000 2.505 24 L HA 0.138 4.478 4.340 0.000 0.000 0.279 24 L C 0.271 177.011 176.870 -0.218 0.000 1.211 24 L CA 0.378 55.102 54.840 -0.194 0.000 1.059 24 L CB -0.602 41.269 42.059 -0.314 0.000 1.340 24 L HN 0.225 nan 8.230 nan 0.000 0.447 25 E N 4.523 124.562 120.200 -0.267 0.000 2.369 25 E HA 0.372 4.722 4.350 0.000 0.000 0.255 25 E C -0.249 176.082 176.600 -0.449 0.000 1.172 25 E CA -0.333 55.808 56.400 -0.431 0.000 0.932 25 E CB 1.528 30.803 29.700 -0.707 0.000 1.040 25 E HN 0.628 nan 8.360 nan 0.000 0.454 26 I N 1.354 121.683 120.570 -0.403 0.000 2.604 26 I HA 0.062 4.232 4.170 0.000 0.000 0.260 26 I C -0.775 175.332 176.117 -0.015 0.000 1.371 26 I CA -0.027 61.197 61.300 -0.127 0.000 1.015 26 I CB 0.506 38.466 38.000 -0.066 0.000 1.395 26 I HN 0.453 nan 8.210 nan 0.000 0.498 27 T N 4.227 118.864 114.554 0.138 0.000 2.689 27 T HA 0.218 4.568 4.350 0.000 0.000 0.308 27 T C 0.006 174.752 174.700 0.077 0.000 1.021 27 T CA -0.299 61.880 62.100 0.131 0.000 0.973 27 T CB 0.558 69.557 68.868 0.218 0.000 1.113 27 T HN 0.530 nan 8.240 nan 0.000 0.522 28 K N 1.073 121.504 120.400 0.051 0.000 2.800 28 K HA 0.217 4.537 4.320 0.000 0.000 0.275 28 K C -0.667 175.948 176.600 0.024 0.000 1.294 28 K CA -0.235 56.071 56.287 0.032 0.000 1.014 28 K CB 0.056 32.571 32.500 0.024 0.000 1.380 28 K HN 0.472 nan 8.250 nan 0.000 0.543 29 L N 3.307 124.541 121.223 0.020 0.000 2.477 29 L HA -0.047 4.293 4.340 0.000 0.000 0.289 29 L C -0.760 176.118 176.870 0.013 0.000 1.279 29 L CA -0.634 54.214 54.840 0.014 0.000 0.825 29 L CB 0.174 42.238 42.059 0.009 0.000 1.085 29 L HN 0.520 nan 8.230 nan 0.000 0.548 30 P HA -0.194 nan 4.420 nan 0.000 0.218 30 P C 0.595 177.903 177.300 0.012 0.000 1.148 30 P CA 1.954 65.060 63.100 0.011 0.000 0.822 30 P CB -0.316 31.390 31.700 0.010 0.000 0.784 31 N N -1.205 117.502 118.700 0.012 0.000 2.515 31 N HA 0.040 4.780 4.740 0.000 0.000 0.185 31 N C 1.193 176.712 175.510 0.014 0.000 1.109 31 N CA 0.635 53.693 53.050 0.013 0.000 0.903 31 N CB -0.405 38.090 38.487 0.014 0.000 0.969 31 N HN 0.164 nan 8.380 nan 0.000 0.450 32 G N 0.356 109.165 108.800 0.015 0.000 2.159 32 G HA2 -0.229 3.731 3.960 0.000 0.000 0.227 32 G HA3 -0.229 3.731 3.960 0.000 0.000 0.227 32 G C -0.342 174.568 174.900 0.016 0.000 0.986 32 G CA -0.079 45.031 45.100 0.016 0.000 0.651 32 G HN 0.327 nan 8.290 nan 0.000 0.523 33 L N 1.807 123.039 121.223 0.016 0.000 2.281 33 L HA 0.733 5.073 4.340 0.000 0.000 0.285 33 L C 0.487 177.367 176.870 0.018 0.000 1.074 33 L CA -0.739 54.111 54.840 0.016 0.000 0.817 33 L CB 0.525 42.593 42.059 0.015 0.000 1.168 33 L HN 0.171 nan 8.230 nan 0.000 0.434 34 I N 6.054 126.636 120.570 0.020 0.000 2.440 34 I HA 0.316 4.486 4.170 0.000 0.000 0.294 34 I C -0.285 175.849 176.117 0.029 0.000 0.995 34 I CA -0.198 61.116 61.300 0.024 0.000 1.306 34 I CB 1.081 39.090 38.000 0.015 0.000 1.407 34 I HN 0.483 nan 8.210 nan 0.000 0.501 35 I N 5.567 126.167 120.570 0.050 0.000 2.476 35 I HA 0.445 4.615 4.170 0.000 0.000 0.281 35 I C -0.365 175.860 176.117 0.179 0.000 1.040 35 I CA -0.406 60.928 61.300 0.058 0.000 1.094 35 I CB 1.558 39.549 38.000 -0.016 0.000 1.219 35 I HN 0.580 nan 8.210 nan 0.000 0.450 36 A N 4.972 127.859 122.820 0.112 0.000 2.293 36 A HA 0.744 5.064 4.320 0.000 0.000 0.312 36 A C 0.082 177.726 177.584 0.101 0.000 1.309 36 A CA -0.397 51.699 52.037 0.098 0.000 0.839 36 A CB 0.881 19.875 19.000 -0.009 0.000 1.155 36 A HN 0.694 nan 8.150 nan 0.000 0.501 37 S N 1.679 117.500 115.700 0.201 0.000 2.768 37 S HA 0.885 5.355 4.470 0.000 0.000 0.300 37 S C -0.702 173.908 174.600 0.018 0.000 1.122 37 S CA -0.605 57.682 58.200 0.145 0.000 0.995 37 S CB 1.482 64.860 63.200 0.296 0.000 1.195 37 S HN 1.924 nan 8.310 nan 0.000 0.547 38 L N 0.532 121.746 121.223 -0.016 0.000 3.679 38 L HA 0.471 4.812 4.340 0.000 0.000 0.250 38 L C -1.345 175.467 176.870 -0.097 0.000 0.994 38 L CA -0.118 54.682 54.840 -0.067 0.000 1.310 38 L CB 1.138 43.152 42.059 -0.075 0.000 1.929 38 L HN 0.903 nan 8.230 nan 0.000 0.672 39 E N 3.211 123.322 120.200 -0.149 0.000 2.129 39 E HA 0.355 4.705 4.350 0.000 0.000 0.283 39 E C 0.373 176.811 176.600 -0.270 0.000 1.080 39 E CA 0.320 56.540 56.400 -0.300 0.000 0.867 39 E CB 0.619 30.049 29.700 -0.450 0.000 1.056 39 E HN 0.585 nan 8.360 nan 0.000 0.404 40 N N 4.668 123.253 118.700 -0.192 0.000 2.200 40 N HA -0.003 4.737 4.740 0.000 0.000 0.224 40 N C -0.308 175.275 175.510 0.122 0.000 1.179 40 N CA -0.387 52.661 53.050 -0.003 0.000 0.877 40 N CB -0.512 37.982 38.487 0.012 0.000 1.072 40 N HN 0.523 nan 8.380 nan 0.000 0.519 41 F N -0.200 119.750 119.950 0.000 0.000 3.093 41 F HA -0.281 4.246 4.527 0.000 0.000 0.283 41 F C 0.853 176.653 175.800 0.000 0.000 0.848 41 F CA 0.668 58.668 58.000 -0.000 0.000 1.059 41 F CB -2.221 36.778 39.000 -0.002 0.000 1.191 41 F HN 0.112 nan 8.300 nan 0.000 0.514 42 S N 1.394 117.157 115.700 0.105 0.000 2.579 42 S HA 0.187 4.657 4.470 0.000 0.000 0.275 42 S C -0.421 174.218 174.600 0.064 0.000 1.345 42 S CA -0.668 57.578 58.200 0.076 0.000 1.031 42 S CB 0.892 64.117 63.200 0.043 0.000 0.892 42 S HN 0.093 nan 8.310 nan 0.000 0.529 43 P HA 0.172 nan 4.420 nan 0.000 0.242 43 P C -0.399 176.918 177.300 0.028 0.000 1.197 43 P CA 0.313 63.438 63.100 0.042 0.000 0.765 43 P CB -0.131 31.591 31.700 0.037 0.000 0.936 44 A N -0.774 122.063 122.820 0.028 0.000 2.422 44 A HA 0.622 4.942 4.320 0.000 0.000 0.302 44 A C -0.195 177.401 177.584 0.021 0.000 1.041 44 A CA -0.373 51.680 52.037 0.028 0.000 0.708 44 A CB 1.407 20.429 19.000 0.035 0.000 1.257 44 A HN -0.048 nan 8.150 nan 0.000 0.414 45 S N 0.245 115.958 115.700 0.023 0.000 2.690 45 S HA 0.806 5.276 4.470 0.000 0.000 0.291 45 S C 0.020 174.643 174.600 0.039 0.000 1.138 45 S CA -0.682 57.529 58.200 0.019 0.000 1.013 45 S CB 1.292 64.500 63.200 0.013 0.000 1.053 45 S HN 0.701 nan 8.310 nan 0.000 0.539 46 R N 1.350 121.876 120.500 0.043 0.000 2.921 46 R HA 0.346 4.686 4.340 0.000 0.000 0.269 46 R C -1.876 174.470 176.300 0.077 0.000 1.696 46 R CA -0.283 55.855 56.100 0.062 0.000 1.161 46 R CB -0.119 30.218 30.300 0.062 0.000 1.337 46 R HN 0.475 nan 8.270 nan 0.000 0.496 47 I N 1.784 122.401 120.570 0.078 0.000 2.612 47 I HA 0.617 4.787 4.170 0.000 0.000 0.295 47 I C 0.802 176.985 176.117 0.111 0.000 1.011 47 I CA -0.150 61.205 61.300 0.091 0.000 1.326 47 I CB 1.888 39.931 38.000 0.072 0.000 1.427 47 I HN 0.643 nan 8.210 nan 0.000 0.537 48 G N 3.558 112.449 108.800 0.152 0.000 2.760 48 G HA2 0.547 4.507 3.960 0.000 0.000 0.296 48 G HA3 0.547 4.507 3.960 0.000 0.000 0.296 48 G C -1.853 173.146 174.900 0.165 0.000 1.427 48 G CA -0.470 44.695 45.100 0.108 0.000 1.109 48 G HN 0.331 nan 8.290 nan 0.000 0.553 49 V N 2.490 122.433 119.914 0.048 0.000 2.348 49 V HA 0.470 4.590 4.120 0.000 0.000 0.270 49 V C -0.702 175.389 176.094 -0.004 0.000 1.037 49 V CA -0.466 61.888 62.300 0.089 0.000 0.872 49 V CB 0.335 32.169 31.823 0.019 0.000 1.002 49 V HN 0.504 nan 8.190 nan 0.000 0.464 50 F N 5.697 125.655 119.950 0.014 0.000 2.421 50 F HA 0.677 5.204 4.527 0.000 0.000 0.337 50 F C 0.285 176.046 175.800 -0.065 0.000 1.105 50 F CA -0.742 57.262 58.000 0.007 0.000 1.049 50 F CB 1.169 40.181 39.000 0.020 0.000 1.139 50 F HN 0.229 nan 8.300 nan 0.000 0.479 51 I N 2.079 122.669 120.570 0.033 0.000 2.828 51 I HA 0.322 4.492 4.170 0.000 0.000 0.302 51 I C -0.356 175.714 176.117 -0.078 0.000 1.101 51 I CA -1.097 60.125 61.300 -0.130 0.000 1.031 51 I CB 2.490 40.196 38.000 -0.491 0.000 1.231 51 I HN 0.427 nan 8.210 nan 0.000 0.427 52 K N 3.923 124.265 120.400 -0.098 0.000 2.758 52 K HA 0.555 4.875 4.320 0.000 0.000 0.250 52 K C -0.326 176.112 176.600 -0.270 0.000 1.268 52 K CA -0.139 56.110 56.287 -0.065 0.000 1.228 52 K CB 0.418 32.916 32.500 -0.004 0.000 1.715 52 K HN 0.640 nan 8.250 nan 0.000 0.334 53 A N 0.415 123.096 122.820 -0.231 0.000 2.389 53 A HA 0.963 5.283 4.320 0.000 0.000 0.293 53 A C -0.054 177.541 177.584 0.018 0.000 1.186 53 A CA -0.470 51.377 52.037 -0.317 0.000 0.828 53 A CB 1.661 20.687 19.000 0.043 0.000 1.369 53 A HN 0.444 nan 8.150 nan 0.000 0.446 54 G N -1.791 107.197 108.800 0.312 0.000 2.353 54 G HA2 0.476 4.436 3.960 0.000 0.000 0.308 54 G HA3 0.476 4.436 3.960 0.000 0.000 0.308 54 G C 0.382 175.555 174.900 0.456 0.000 1.418 54 G CA 0.575 45.898 45.100 0.371 0.000 0.966 54 G HN 1.932 nan 8.290 nan 0.000 0.638 55 S N -0.858 114.966 115.700 0.205 0.000 2.571 55 S HA -0.155 4.315 4.470 0.000 0.000 0.245 55 S C 1.852 176.527 174.600 0.125 0.000 0.976 55 S CA 1.619 59.889 58.200 0.116 0.000 0.954 55 S CB -0.321 62.872 63.200 -0.012 0.000 0.756 55 S HN 1.063 nan 8.310 nan 0.000 0.535 56 R N -1.024 119.578 120.500 0.169 0.000 2.312 56 R HA 0.198 4.538 4.340 0.000 0.000 0.205 56 R C 0.592 176.847 176.300 -0.075 0.000 0.904 56 R CA 0.150 56.230 56.100 -0.034 0.000 1.052 56 R CB -0.468 29.703 30.300 -0.215 0.000 1.014 56 R HN 0.487 nan 8.270 nan 0.000 0.503 57 Y N 1.588 121.978 120.300 0.149 0.000 2.461 57 Y HA 0.314 4.864 4.550 0.000 0.000 0.277 57 Y C 0.141 176.188 175.900 0.245 0.000 1.182 57 Y CA -0.573 57.625 58.100 0.162 0.000 1.276 57 Y CB 0.119 38.650 38.460 0.117 0.000 1.087 57 Y HN 0.100 nan 8.280 nan 0.000 0.519 58 E N -0.148 120.254 120.200 0.338 0.000 2.345 58 E HA 0.347 4.697 4.350 0.000 0.000 0.259 58 E C -0.197 176.485 176.600 0.138 0.000 1.117 58 E CA -0.065 56.476 56.400 0.236 0.000 0.913 58 E CB 0.990 30.762 29.700 0.119 0.000 1.057 58 E HN 0.010 nan 8.360 nan 0.000 0.432 59 T N -0.314 114.308 114.554 0.113 0.000 2.888 59 T HA 0.071 4.422 4.350 0.000 0.000 0.288 59 T C 1.003 175.746 174.700 0.072 0.000 1.063 59 T CA -0.641 61.507 62.100 0.080 0.000 1.010 59 T CB 1.513 70.429 68.868 0.081 0.000 1.214 59 T HN 0.516 nan 8.240 nan 0.000 0.533 60 T N 0.641 115.233 114.554 0.064 0.000 2.897 60 T HA -0.107 4.243 4.350 0.000 0.000 0.271 60 T C 1.897 176.658 174.700 0.102 0.000 1.084 60 T CA 1.743 63.891 62.100 0.081 0.000 1.123 60 T CB -0.536 68.366 68.868 0.057 0.000 0.865 60 T HN 0.603 nan 8.240 nan 0.000 0.496 61 A N 2.057 124.926 122.820 0.082 0.000 1.930 61 A HA 0.018 4.338 4.320 0.000 0.000 0.215 61 A C 1.859 179.485 177.584 0.070 0.000 1.176 61 A CA 1.485 53.570 52.037 0.081 0.000 0.632 61 A CB -0.284 18.759 19.000 0.071 0.000 0.819 61 A HN 0.718 nan 8.150 nan 0.000 0.445 62 N N -0.185 118.554 118.700 0.065 0.000 2.235 62 N HA 0.200 4.940 4.740 0.000 0.000 0.231 62 N C -0.164 175.336 175.510 -0.018 0.000 1.177 62 N CA -0.406 52.664 53.050 0.033 0.000 0.874 62 N CB -0.814 37.718 38.487 0.075 0.000 1.097 62 N HN 0.348 nan 8.380 nan 0.000 0.518 63 L N 0.312 121.530 121.223 -0.007 0.000 2.586 63 L HA -0.049 4.291 4.340 0.000 0.000 0.307 63 L C 1.713 178.521 176.870 -0.103 0.000 1.274 63 L CA 1.501 56.318 54.840 -0.039 0.000 0.857 63 L CB -0.086 41.958 42.059 -0.026 0.000 1.099 63 L HN 0.518 nan 8.230 nan 0.000 0.525 64 G N 0.627 109.375 108.800 -0.087 0.000 2.238 64 G HA2 -0.416 3.544 3.960 0.000 0.000 0.270 64 G HA3 -0.416 3.544 3.960 0.000 0.000 0.270 64 G C 1.023 175.832 174.900 -0.152 0.000 0.977 64 G CA 1.054 46.108 45.100 -0.077 0.000 0.639 64 G HN 0.778 nan 8.290 nan 0.000 0.544 65 T N -0.425 113.990 114.554 -0.231 0.000 3.007 65 T HA 0.307 4.657 4.350 0.000 0.000 0.270 65 T C 2.533 176.908 174.700 -0.542 0.000 1.107 65 T CA 2.169 64.059 62.100 -0.350 0.000 1.118 65 T CB -0.346 68.327 68.868 -0.325 0.000 0.889 65 T HN 1.195 nan 8.240 nan 0.000 0.506 66 A N -0.148 122.358 122.820 -0.523 0.000 1.878 66 A HA 0.043 4.363 4.320 0.000 0.000 0.213 66 A C 2.073 179.569 177.584 -0.146 0.000 1.192 66 A CA 1.546 53.289 52.037 -0.489 0.000 0.619 66 A CB -1.076 17.754 19.000 -0.282 0.000 0.837 66 A HN 0.803 nan 8.150 nan 0.000 0.446 67 H N -0.799 118.162 119.070 -0.182 0.000 2.289 67 H HA -0.187 4.369 4.556 0.000 0.000 0.296 67 H C 2.054 177.311 175.328 -0.118 0.000 1.091 67 H CA 1.705 57.697 56.048 -0.093 0.000 1.274 67 H CB -0.081 29.657 29.762 -0.040 0.000 1.364 67 H HN 0.340 nan 8.280 nan 0.000 0.490 68 L N 0.843 121.938 121.223 -0.213 0.000 2.079 68 L HA -0.147 4.193 4.340 0.000 0.000 0.210 68 L C 2.387 179.103 176.870 -0.257 0.000 1.081 68 L CA 1.243 55.893 54.840 -0.316 0.000 0.752 68 L CB -0.790 41.072 42.059 -0.328 0.000 0.896 68 L HN 0.371 nan 8.230 nan 0.000 0.433 69 L N -0.199 120.877 121.223 -0.245 0.000 2.187 69 L HA -0.202 4.138 4.340 0.000 0.000 0.213 69 L C 2.686 179.536 176.870 -0.033 0.000 1.100 69 L CA 1.885 56.610 54.840 -0.192 0.000 0.765 69 L CB -0.692 41.296 42.059 -0.118 0.000 0.904 69 L HN 0.405 nan 8.230 nan 0.000 0.437 70 R N -0.994 119.485 120.500 -0.035 0.000 2.115 70 R HA -0.054 4.286 4.340 0.000 0.000 0.226 70 R C 1.983 178.231 176.300 -0.087 0.000 1.100 70 R CA 1.254 57.322 56.100 -0.054 0.000 0.980 70 R CB -0.143 30.158 30.300 0.002 0.000 0.875 70 R HN 0.465 nan 8.270 nan 0.000 0.445 71 L N -0.140 121.028 121.223 -0.092 0.000 2.341 71 L HA 0.185 4.525 4.340 0.000 0.000 0.214 71 L C 2.093 178.907 176.870 -0.094 0.000 1.115 71 L CA 0.514 55.292 54.840 -0.103 0.000 0.820 71 L CB -0.225 41.748 42.059 -0.143 0.000 0.944 71 L HN 0.183 nan 8.230 nan 0.000 0.452 72 A N 0.374 123.128 122.820 -0.110 0.000 2.258 72 A HA -0.028 4.292 4.320 0.000 0.000 0.206 72 A C 2.259 179.868 177.584 0.042 0.000 1.222 72 A CA 0.901 52.885 52.037 -0.088 0.000 0.822 72 A CB -0.513 18.337 19.000 -0.250 0.000 0.804 72 A HN 0.483 nan 8.150 nan 0.000 0.483 73 S N 1.098 116.829 115.700 0.052 0.000 2.399 73 S HA -0.072 4.398 4.470 0.000 0.000 0.231 73 S C -0.382 174.276 174.600 0.097 0.000 1.022 73 S CA 1.171 59.448 58.200 0.128 0.000 0.983 73 S CB -1.144 62.081 63.200 0.042 0.000 0.803 73 S HN 0.615 nan 8.310 nan 0.000 0.480 74 P HA 0.312 nan 4.420 nan 0.000 0.257 74 P C 0.047 177.372 177.300 0.041 0.000 1.281 74 P CA -0.037 63.078 63.100 0.025 0.000 0.826 74 P CB -0.046 31.649 31.700 -0.010 0.000 1.237 75 L N 0.784 122.045 121.223 0.063 0.000 2.436 75 L HA 0.200 4.540 4.340 0.000 0.000 0.265 75 L C 1.103 178.015 176.870 0.070 0.000 1.168 75 L CA -0.542 54.336 54.840 0.064 0.000 0.815 75 L CB 0.069 42.174 42.059 0.076 0.000 1.109 75 L HN -0.053 nan 8.230 nan 0.000 0.462 76 T N -1.034 113.553 114.554 0.054 0.000 2.946 76 T HA 0.178 4.528 4.350 0.000 0.000 0.312 76 T C 0.207 174.915 174.700 0.013 0.000 1.066 76 T CA -0.575 61.557 62.100 0.053 0.000 1.138 76 T CB 0.318 69.222 68.868 0.060 0.000 1.014 76 T HN 0.805 nan 8.240 nan 0.000 0.544 77 T N -0.507 114.058 114.554 0.018 0.000 2.926 77 T HA 0.469 4.819 4.350 0.000 0.000 0.289 77 T C 0.966 175.652 174.700 -0.023 0.000 1.054 77 T CA -1.321 60.763 62.100 -0.028 0.000 1.015 77 T CB 1.681 70.547 68.868 -0.002 0.000 1.167 77 T HN 0.529 nan 8.240 nan 0.000 0.526 78 K N 0.049 120.418 120.400 -0.052 0.000 2.286 78 K HA -0.040 4.280 4.320 0.000 0.000 0.203 78 K C 1.867 178.451 176.600 -0.027 0.000 1.045 78 K CA 1.518 57.781 56.287 -0.040 0.000 0.935 78 K CB -0.371 32.096 32.500 -0.056 0.000 0.737 78 K HN 0.798 nan 8.250 nan 0.000 0.460 79 G N -0.274 108.511 108.800 -0.026 0.000 2.781 79 G HA2 0.309 4.269 3.960 0.000 0.000 0.208 79 G HA3 0.309 4.269 3.960 0.000 0.000 0.208 79 G C -0.097 174.808 174.900 0.007 0.000 1.099 79 G CA 0.241 45.322 45.100 -0.031 0.000 0.776 79 G HN 0.268 nan 8.290 nan 0.000 0.532 80 A N 0.308 123.160 122.820 0.053 0.000 2.435 80 A HA 0.734 5.054 4.320 0.000 0.000 0.304 80 A C -0.094 177.570 177.584 0.134 0.000 1.064 80 A CA -0.127 51.990 52.037 0.134 0.000 0.727 80 A CB 1.423 20.580 19.000 0.260 0.000 1.284 80 A HN 0.730 nan 8.150 nan 0.000 0.415 81 S N 0.670 116.464 115.700 0.156 0.000 2.585 81 S HA 0.429 4.899 4.470 0.000 0.000 0.277 81 S C 1.219 175.905 174.600 0.144 0.000 1.241 81 S CA 0.282 58.572 58.200 0.151 0.000 1.041 81 S CB 1.457 64.768 63.200 0.184 0.000 0.987 81 S HN 1.490 nan 8.310 nan 0.000 0.512 82 S N 1.529 117.308 115.700 0.132 0.000 2.393 82 S HA -0.248 4.222 4.470 0.000 0.000 0.234 82 S C 1.377 176.047 174.600 0.118 0.000 1.064 82 S CA 2.165 60.431 58.200 0.110 0.000 1.088 82 S CB -0.935 62.338 63.200 0.121 0.000 0.939 82 S HN 0.778 nan 8.310 nan 0.000 0.448 83 F N 2.210 122.171 119.950 0.017 0.000 2.060 83 F HA 0.056 4.583 4.527 0.000 0.000 0.295 83 F C 2.509 178.294 175.800 -0.025 0.000 1.120 83 F CA 2.063 60.063 58.000 -0.001 0.000 1.205 83 F CB -0.763 38.245 39.000 0.013 0.000 0.986 83 F HN 0.155 nan 8.300 nan 0.000 0.470 84 R N 0.482 120.966 120.500 -0.028 0.000 2.241 84 R HA -0.097 4.243 4.340 0.000 0.000 0.224 84 R C 2.061 178.179 176.300 -0.304 0.000 1.101 84 R CA 1.485 57.481 56.100 -0.174 0.000 0.995 84 R CB -0.427 29.943 30.300 0.118 0.000 0.870 84 R HN 0.496 nan 8.270 nan 0.000 0.463 85 I N -0.646 119.769 120.570 -0.257 0.000 2.333 85 I HA -0.180 3.990 4.170 0.000 0.000 0.246 85 I C 1.878 177.685 176.117 -0.517 0.000 1.106 85 I CA 1.210 62.223 61.300 -0.478 0.000 1.411 85 I CB -0.326 37.592 38.000 -0.136 0.000 1.082 85 I HN 0.153 nan 8.210 nan 0.000 0.420 86 T N 0.554 114.904 114.554 -0.339 0.000 2.701 86 T HA -0.073 4.277 4.350 0.000 0.000 0.263 86 T C 2.053 176.538 174.700 -0.359 0.000 1.040 86 T CA 0.962 62.886 62.100 -0.292 0.000 1.147 86 T CB -0.135 68.612 68.868 -0.201 0.000 0.865 86 T HN 0.142 nan 8.240 nan 0.000 0.426 87 R N 0.864 121.073 120.500 -0.485 0.000 2.152 87 R HA 0.047 4.388 4.340 0.000 0.000 0.232 87 R C 2.672 178.754 176.300 -0.364 0.000 1.117 87 R CA 1.131 56.950 56.100 -0.468 0.000 0.981 87 R CB -1.170 28.679 30.300 -0.751 0.000 0.870 87 R HN 0.505 nan 8.270 nan 0.000 0.451 88 G N 0.662 109.195 108.800 -0.444 0.000 2.394 88 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 88 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 88 G C 1.587 176.292 174.900 -0.324 0.000 1.165 88 G CA 0.159 45.032 45.100 -0.378 0.000 0.784 88 G HN 0.208 nan 8.290 nan 0.000 0.535 89 I N 0.384 120.699 120.570 -0.424 0.000 2.333 89 I HA -0.057 4.113 4.170 0.000 0.000 0.246 89 I C 2.661 178.683 176.117 -0.160 0.000 1.106 89 I CA 0.761 61.920 61.300 -0.234 0.000 1.411 89 I CB -0.168 37.700 38.000 -0.220 0.000 1.082 89 I HN 0.180 nan 8.210 nan 0.000 0.420 90 E N 1.215 121.307 120.200 -0.180 0.000 2.153 90 E HA -0.214 4.136 4.350 0.000 0.000 0.194 90 E C 2.314 178.842 176.600 -0.119 0.000 0.988 90 E CA 1.299 57.620 56.400 -0.132 0.000 0.811 90 E CB -0.151 29.467 29.700 -0.137 0.000 0.746 90 E HN 0.495 nan 8.360 nan 0.000 0.466 91 A N 1.329 124.065 122.820 -0.140 0.000 2.076 91 A HA -0.128 4.192 4.320 0.000 0.000 0.220 91 A C 2.144 179.637 177.584 -0.152 0.000 1.160 91 A CA 1.523 53.485 52.037 -0.125 0.000 0.653 91 A CB -0.287 18.642 19.000 -0.117 0.000 0.801 91 A HN 0.206 nan 8.150 nan 0.000 0.455 92 V N -4.717 115.088 119.914 -0.181 0.000 3.006 92 V HA 0.605 4.725 4.120 0.000 0.000 0.357 92 V C 0.904 176.932 176.094 -0.109 0.000 1.377 92 V CA 0.170 62.300 62.300 -0.283 0.000 1.198 92 V CB -0.836 30.696 31.823 -0.485 0.000 1.216 92 V HN 1.352 nan 8.190 nan 0.000 0.520 93 G N 0.223 108.984 108.800 -0.064 0.000 2.341 93 G HA2 -0.136 3.824 3.960 0.000 0.000 0.292 93 G HA3 -0.136 3.824 3.960 0.000 0.000 0.292 93 G C 0.549 175.450 174.900 0.002 0.000 1.021 93 G CA 0.481 45.571 45.100 -0.017 0.000 0.905 93 G HN 1.410 nan 8.290 nan 0.000 0.508 94 G N -1.012 107.779 108.800 -0.016 0.000 2.537 94 G HA2 0.907 4.867 3.960 0.000 0.000 0.297 94 G HA3 0.907 4.867 3.960 0.000 0.000 0.297 94 G C 0.122 175.019 174.900 -0.004 0.000 1.310 94 G CA 0.442 45.548 45.100 0.009 0.000 1.027 94 G HN 1.804 nan 8.290 nan 0.000 0.505 95 S N -1.585 114.121 115.700 0.010 0.000 2.537 95 S HA 0.592 5.062 4.470 0.000 0.000 0.271 95 S C -1.583 173.023 174.600 0.010 0.000 1.148 95 S CA -0.740 57.460 58.200 -0.000 0.000 0.868 95 S CB 1.853 65.060 63.200 0.012 0.000 1.115 95 S HN 0.979 nan 8.310 nan 0.000 0.461 96 L N 1.523 122.738 121.223 -0.013 0.000 2.362 96 L HA 0.948 5.288 4.340 0.000 0.000 0.271 96 L C -0.934 175.897 176.870 -0.065 0.000 1.002 96 L CA 0.161 54.995 54.840 -0.010 0.000 0.818 96 L CB 1.960 44.015 42.059 -0.007 0.000 1.298 96 L HN 1.020 nan 8.230 nan 0.000 0.420 97 S N 2.388 118.026 115.700 -0.102 0.000 2.547 97 S HA 0.779 5.249 4.470 0.000 0.000 0.270 97 S C -1.567 172.790 174.600 -0.406 0.000 1.150 97 S CA -0.675 57.355 58.200 -0.285 0.000 0.850 97 S CB 2.013 65.023 63.200 -0.318 0.000 1.118 97 S HN 0.391 nan 8.310 nan 0.000 0.461 98 V N 2.842 122.396 119.914 -0.601 0.000 2.447 98 V HA 0.460 4.580 4.120 0.000 0.000 0.292 98 V C -1.785 173.975 176.094 -0.557 0.000 1.021 98 V CA -0.559 61.388 62.300 -0.590 0.000 0.850 98 V CB 0.725 32.142 31.823 -0.677 0.000 1.005 98 V HN 0.870 nan 8.190 nan 0.000 0.426 99 Y N 2.304 122.493 120.300 -0.185 0.000 2.420 99 Y HA 0.793 5.343 4.550 0.000 0.000 0.334 99 Y C 0.614 176.457 175.900 -0.095 0.000 1.094 99 Y CA -0.741 57.295 58.100 -0.106 0.000 1.126 99 Y CB 2.221 40.636 38.460 -0.074 0.000 1.217 99 Y HN 0.661 nan 8.280 nan 0.000 0.462 100 S N -0.252 115.499 115.700 0.085 0.000 2.537 100 S HA 0.771 5.241 4.470 0.000 0.000 0.270 100 S C -0.706 173.914 174.600 0.034 0.000 1.142 100 S CA -0.831 57.400 58.200 0.052 0.000 0.870 100 S CB 1.701 64.918 63.200 0.027 0.000 1.112 100 S HN 0.791 nan 8.310 nan 0.000 0.466 101 T N -0.782 113.802 114.554 0.050 0.000 2.927 101 T HA 0.581 4.931 4.350 0.000 0.000 0.286 101 T C 0.687 175.391 174.700 0.007 0.000 1.040 101 T CA -1.001 61.121 62.100 0.038 0.000 1.010 101 T CB 1.241 70.177 68.868 0.112 0.000 1.177 101 T HN 0.532 nan 8.240 nan 0.000 0.546 102 R N 0.696 121.161 120.500 -0.059 0.000 2.371 102 R HA -0.032 4.308 4.340 0.000 0.000 0.226 102 R C 1.313 177.600 176.300 -0.022 0.000 1.132 102 R CA 1.697 57.731 56.100 -0.111 0.000 1.027 102 R CB -0.330 29.804 30.300 -0.277 0.000 0.848 102 R HN 0.893 nan 8.270 nan 0.000 0.479 103 E N -1.142 119.082 120.200 0.041 0.000 3.083 103 E HA 0.138 4.488 4.350 0.000 0.000 0.168 103 E C -0.773 175.928 176.600 0.168 0.000 0.934 103 E CA -0.456 56.042 56.400 0.164 0.000 1.361 103 E CB 0.458 30.208 29.700 0.084 0.000 1.032 103 E HN -0.047 nan 8.360 nan 0.000 0.447 104 K N 1.567 122.047 120.400 0.133 0.000 2.610 104 K HA 0.290 4.610 4.320 0.000 0.000 0.274 104 K C -1.489 175.171 176.600 0.099 0.000 1.049 104 K CA -0.272 56.087 56.287 0.120 0.000 0.945 104 K CB 1.450 34.039 32.500 0.148 0.000 1.313 104 K HN 0.113 nan 8.250 nan 0.000 0.463 105 M N 2.518 122.161 119.600 0.072 0.000 2.363 105 M HA 0.342 4.822 4.480 0.000 0.000 0.343 105 M C -0.564 175.751 176.300 0.025 0.000 1.165 105 M CA -0.570 54.770 55.300 0.067 0.000 1.046 105 M CB 2.069 34.756 32.600 0.146 0.000 1.648 105 M HN 0.450 nan 8.290 nan 0.000 0.452 106 T N 2.279 116.815 114.554 -0.030 0.000 3.068 106 T HA 0.398 4.748 4.350 0.000 0.000 0.364 106 T C -1.105 173.536 174.700 -0.099 0.000 1.161 106 T CA -0.500 61.480 62.100 -0.200 0.000 1.155 106 T CB -0.134 68.518 68.868 -0.360 0.000 1.060 106 T HN 0.274 nan 8.240 nan 0.000 0.513 107 Y N 2.331 122.531 120.300 -0.167 0.000 2.335 107 Y HA 0.494 5.044 4.550 0.000 0.000 0.331 107 Y C 1.088 176.938 175.900 -0.083 0.000 1.094 107 Y CA -1.174 56.881 58.100 -0.075 0.000 1.253 107 Y CB 0.499 38.946 38.460 -0.021 0.000 1.203 107 Y HN 0.794 nan 8.280 nan 0.000 0.508 108 C N 2.671 122.022 119.300 0.085 0.000 3.006 108 C HA 0.807 5.267 4.460 0.000 0.000 0.359 108 C C -0.254 174.790 174.990 0.090 0.000 1.103 108 C CA -1.171 57.895 59.018 0.079 0.000 1.286 108 C CB -0.129 27.639 27.740 0.047 0.000 1.694 108 C HN 0.876 nan 8.230 nan 0.000 0.511 109 V N -0.457 119.514 119.914 0.094 0.000 3.503 109 V HA 0.914 5.035 4.120 0.000 0.000 0.294 109 V C -0.279 175.864 176.094 0.083 0.000 1.102 109 V CA -0.211 62.141 62.300 0.087 0.000 0.979 109 V CB 1.680 33.564 31.823 0.101 0.000 1.240 109 V HN 1.343 nan 8.190 nan 0.000 0.444 110 E N -0.621 119.624 120.200 0.076 0.000 2.846 110 E HA 0.443 4.794 4.350 0.000 0.000 0.363 110 E C -1.153 175.489 176.600 0.070 0.000 0.933 110 E CA -0.382 56.060 56.400 0.071 0.000 0.766 110 E CB 1.152 30.893 29.700 0.069 0.000 1.404 110 E HN 1.321 nan 8.360 nan 0.000 0.408 111 C N 1.710 121.057 119.300 0.079 0.000 3.307 111 C HA 0.719 5.179 4.460 0.000 0.000 0.350 111 C C -0.343 174.703 174.990 0.093 0.000 1.549 111 C CA -1.084 57.994 59.018 0.100 0.000 1.396 111 C CB 0.078 27.903 27.740 0.141 0.000 1.970 111 C HN 0.697 nan 8.230 nan 0.000 0.441 112 L N 1.891 123.191 121.223 0.128 0.000 2.417 112 L HA 0.360 4.701 4.340 0.000 0.000 0.268 112 L C 1.862 178.727 176.870 -0.008 0.000 1.158 112 L CA -0.324 54.555 54.840 0.065 0.000 0.819 112 L CB 0.376 42.486 42.059 0.084 0.000 1.112 112 L HN 0.806 nan 8.230 nan 0.000 0.458 113 R N 0.906 121.387 120.500 -0.032 0.000 2.165 113 R HA -0.218 4.122 4.340 0.000 0.000 0.254 113 R C 1.022 177.255 176.300 -0.111 0.000 1.153 113 R CA 1.999 58.068 56.100 -0.052 0.000 0.971 113 R CB -0.327 29.952 30.300 -0.035 0.000 0.878 113 R HN 0.699 nan 8.270 nan 0.000 0.449 114 D N -0.483 119.765 120.400 -0.252 0.000 2.371 114 D HA -0.076 4.564 4.640 0.000 0.000 0.221 114 D C 0.769 176.847 176.300 -0.369 0.000 0.986 114 D CA 0.957 54.747 54.000 -0.350 0.000 0.899 114 D CB 0.027 40.542 40.800 -0.474 0.000 0.902 114 D HN 0.471 nan 8.370 nan 0.000 0.530 115 H N -0.393 118.696 119.070 0.031 0.000 2.581 115 H HA 0.186 4.743 4.556 0.000 0.000 0.275 115 H C 1.917 177.272 175.328 0.045 0.000 1.126 115 H CA -0.176 55.897 56.048 0.041 0.000 1.097 115 H CB 0.382 30.171 29.762 0.045 0.000 1.626 115 H HN -0.052 nan 8.280 nan 0.000 0.565 116 V N 0.809 120.782 119.914 0.097 0.000 2.392 116 V HA -0.252 3.869 4.120 0.000 0.000 0.249 116 V C 1.913 178.055 176.094 0.079 0.000 1.059 116 V CA 2.014 64.358 62.300 0.074 0.000 1.051 116 V CB -0.061 31.777 31.823 0.026 0.000 0.658 116 V HN 0.459 nan 8.190 nan 0.000 0.455 117 D N 0.071 120.515 120.400 0.073 0.000 2.097 117 D HA -0.154 4.486 4.640 0.000 0.000 0.195 117 D C 2.152 178.501 176.300 0.081 0.000 0.989 117 D CA 2.043 56.084 54.000 0.069 0.000 0.827 117 D CB -0.347 40.491 40.800 0.064 0.000 0.966 117 D HN 0.457 nan 8.370 nan 0.000 0.456 118 T N 1.907 116.530 114.554 0.115 0.000 2.595 118 T HA -0.151 4.199 4.350 0.000 0.000 0.264 118 T C 2.349 177.155 174.700 0.178 0.000 1.058 118 T CA 2.076 64.254 62.100 0.130 0.000 1.166 118 T CB -0.685 68.280 68.868 0.162 0.000 0.863 118 T HN 0.180 nan 8.240 nan 0.000 0.415 119 V N -0.541 119.496 119.914 0.205 0.000 3.026 119 V HA -0.050 4.071 4.120 0.000 0.000 0.265 119 V C 2.202 178.413 176.094 0.195 0.000 1.121 119 V CA 1.398 63.846 62.300 0.247 0.000 1.142 119 V CB -1.025 30.899 31.823 0.168 0.000 0.730 119 V HN 0.225 nan 8.190 nan 0.000 0.503 120 M N 1.444 121.114 119.600 0.116 0.000 2.098 120 M HA 0.002 4.482 4.480 0.000 0.000 0.262 120 M C 2.189 178.518 176.300 0.049 0.000 1.072 120 M CA 2.320 57.673 55.300 0.088 0.000 1.133 120 M CB -0.789 31.857 32.600 0.077 0.000 1.344 120 M HN 0.603 nan 8.290 nan 0.000 0.414 121 E N -0.852 119.312 120.200 -0.061 0.000 2.113 121 E HA -0.315 4.035 4.350 0.000 0.000 0.210 121 E C 1.878 178.338 176.600 -0.233 0.000 1.040 121 E CA 2.533 58.802 56.400 -0.219 0.000 0.847 121 E CB -0.591 28.820 29.700 -0.481 0.000 0.755 121 E HN 0.704 nan 8.360 nan 0.000 0.459 122 Y N -0.030 120.296 120.300 0.043 0.000 2.181 122 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 122 Y C 2.392 178.323 175.900 0.053 0.000 1.146 122 Y CA 0.808 58.930 58.100 0.036 0.000 1.164 122 Y CB -0.437 38.038 38.460 0.026 0.000 0.982 122 Y HN 0.196 nan 8.280 nan 0.000 0.515 123 L N 0.501 121.839 121.223 0.192 0.000 2.042 123 L HA -0.179 4.161 4.340 0.000 0.000 0.210 123 L C 2.185 179.114 176.870 0.099 0.000 1.076 123 L CA 1.530 56.461 54.840 0.151 0.000 0.749 123 L CB -1.018 41.120 42.059 0.133 0.000 0.893 123 L HN 0.352 nan 8.230 nan 0.000 0.432 124 L N -0.456 120.813 121.223 0.078 0.000 2.027 124 L HA -0.140 4.201 4.340 0.000 0.000 0.206 124 L C 2.214 179.100 176.870 0.027 0.000 1.074 124 L CA 1.884 56.759 54.840 0.058 0.000 0.745 124 L CB -1.360 40.753 42.059 0.090 0.000 0.898 124 L HN 0.298 nan 8.230 nan 0.000 0.433 125 N N -0.082 118.627 118.700 0.016 0.000 2.166 125 N HA -0.143 4.597 4.740 0.000 0.000 0.186 125 N C 1.836 177.362 175.510 0.027 0.000 1.019 125 N CA 1.779 54.832 53.050 0.004 0.000 0.856 125 N CB -0.201 38.289 38.487 0.005 0.000 0.993 125 N HN 0.363 nan 8.380 nan 0.000 0.426 126 V N 0.843 120.802 119.914 0.076 0.000 2.358 126 V HA -0.163 3.957 4.120 0.000 0.000 0.246 126 V C 2.470 178.588 176.094 0.040 0.000 1.047 126 V CA 2.121 64.482 62.300 0.101 0.000 1.035 126 V CB -0.882 31.055 31.823 0.190 0.000 0.658 126 V HN 0.518 nan 8.190 nan 0.000 0.452 127 T N -2.473 112.060 114.554 -0.035 0.000 3.035 127 T HA -0.099 4.251 4.350 0.000 0.000 0.259 127 T C 1.720 176.425 174.700 0.010 0.000 1.078 127 T CA 1.488 63.513 62.100 -0.124 0.000 1.132 127 T CB -0.150 68.589 68.868 -0.215 0.000 0.900 127 T HN 0.589 nan 8.240 nan 0.000 0.480 128 T N -1.067 113.482 114.554 -0.008 0.000 3.018 128 T HA 0.539 4.889 4.350 0.000 0.000 0.246 128 T C 1.337 176.004 174.700 -0.055 0.000 1.026 128 T CA 0.248 62.344 62.100 -0.007 0.000 1.081 128 T CB -0.116 68.755 68.868 0.005 0.000 0.970 128 T HN 0.411 nan 8.240 nan 0.000 0.475 129 A N 3.312 126.087 122.820 -0.074 0.000 3.154 129 A HA 0.576 4.896 4.320 0.000 0.000 0.310 129 A C -2.642 174.836 177.584 -0.178 0.000 1.093 129 A CA -1.474 50.497 52.037 -0.109 0.000 1.006 129 A CB 0.206 19.160 19.000 -0.078 0.000 1.084 129 A HN 0.464 nan 8.150 nan 0.000 0.549 130 P HA 0.215 nan 4.420 nan 0.000 0.278 130 P C -0.115 176.751 177.300 -0.723 0.000 1.238 130 P CA 0.076 62.839 63.100 -0.562 0.000 0.794 130 P CB 1.507 32.672 31.700 -0.893 0.000 0.955 131 E N 1.221 121.085 120.200 -0.561 0.000 2.330 131 E HA 0.135 4.485 4.350 0.000 0.000 0.200 131 E C -0.017 176.393 176.600 -0.318 0.000 0.922 131 E CA -0.148 56.053 56.400 -0.333 0.000 0.935 131 E CB -0.163 29.448 29.700 -0.149 0.000 0.917 131 E HN 0.452 nan 8.360 nan 0.000 0.491 132 F N 2.258 122.059 119.950 -0.248 0.000 2.667 132 F HA -0.252 4.275 4.527 0.000 0.000 0.250 132 F C 0.018 175.641 175.800 -0.295 0.000 1.029 132 F CA -0.344 57.472 58.000 -0.306 0.000 0.944 132 F CB -1.314 37.410 39.000 -0.461 0.000 0.994 132 F HN -0.028 nan 8.300 nan 0.000 0.842 133 R N 1.694 122.028 120.500 -0.278 0.000 2.370 133 R HA 0.059 4.400 4.340 0.000 0.000 0.309 133 R C -1.403 174.468 176.300 -0.715 0.000 1.059 133 R CA -1.392 54.293 56.100 -0.692 0.000 0.981 133 R CB 0.311 29.866 30.300 -1.241 0.000 0.972 133 R HN 0.024 nan 8.270 nan 0.000 0.437 134 P HA -0.266 nan 4.420 nan 0.000 0.222 134 P C 0.749 177.979 177.300 -0.117 0.000 1.159 134 P CA 1.783 64.772 63.100 -0.184 0.000 0.920 134 P CB -0.062 31.645 31.700 0.011 0.000 0.793 135 W N 0.125 121.434 121.300 0.014 0.000 2.380 135 W HA -0.034 4.626 4.660 0.000 0.000 0.317 135 W C 2.008 178.528 176.519 0.000 0.000 1.196 135 W CA 0.999 58.346 57.345 0.003 0.000 1.307 135 W CB -1.665 27.797 29.460 0.003 0.000 1.157 135 W HN -0.063 nan 8.180 nan 0.000 0.483 136 E N 0.971 120.970 120.200 -0.334 0.000 2.068 136 E HA -0.291 4.059 4.350 0.000 0.000 0.207 136 E C 2.213 178.747 176.600 -0.111 0.000 1.032 136 E CA 2.596 58.914 56.400 -0.137 0.000 0.839 136 E CB -0.700 28.870 29.700 -0.217 0.000 0.758 136 E HN 0.174 nan 8.360 nan 0.000 0.457 137 V N 1.249 121.057 119.914 -0.177 0.000 2.250 137 V HA -0.324 3.796 4.120 0.000 0.000 0.250 137 V C 2.675 178.704 176.094 -0.108 0.000 1.060 137 V CA 2.443 64.651 62.300 -0.153 0.000 1.030 137 V CB -1.095 30.626 31.823 -0.170 0.000 0.643 137 V HN 0.562 nan 8.190 nan 0.000 0.445 138 T N -3.267 111.249 114.554 -0.063 0.000 3.072 138 T HA -0.107 4.243 4.350 0.000 0.000 0.266 138 T C 1.292 175.980 174.700 -0.020 0.000 1.127 138 T CA 1.153 63.231 62.100 -0.037 0.000 1.107 138 T CB -0.281 68.586 68.868 -0.001 0.000 0.910 138 T HN 0.445 nan 8.240 nan 0.000 0.513 139 D N 0.452 120.850 120.400 -0.003 0.000 2.333 139 D HA 0.134 4.775 4.640 0.000 0.000 0.208 139 D C 1.664 177.949 176.300 -0.025 0.000 0.984 139 D CA 0.185 54.189 54.000 0.008 0.000 0.873 139 D CB 0.255 41.084 40.800 0.049 0.000 0.935 139 D HN 0.337 nan 8.370 nan 0.000 0.521 140 L N 0.508 121.698 121.223 -0.054 0.000 2.354 140 L HA 0.092 4.432 4.340 0.000 0.000 0.212 140 L C 1.791 178.594 176.870 -0.112 0.000 1.091 140 L CA 1.102 55.893 54.840 -0.082 0.000 0.828 140 L CB -0.184 41.814 42.059 -0.101 0.000 0.973 140 L HN -0.193 nan 8.230 nan 0.000 0.461 141 Q N 0.067 119.797 119.800 -0.117 0.000 2.443 141 Q HA -0.128 4.212 4.340 0.000 0.000 0.213 141 Q C -0.788 175.138 176.000 -0.123 0.000 0.982 141 Q CA 1.275 56.995 55.803 -0.138 0.000 0.894 141 Q CB -0.675 27.988 28.738 -0.126 0.000 0.947 141 Q HN 0.517 nan 8.270 nan 0.000 0.480 142 P HA -0.069 nan 4.420 nan 0.000 0.240 142 P C 0.859 178.102 177.300 -0.094 0.000 1.190 142 P CA 0.699 63.748 63.100 -0.084 0.000 0.781 142 P CB 0.204 31.869 31.700 -0.059 0.000 0.931 143 Q N 0.067 119.803 119.800 -0.108 0.000 2.167 143 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 143 Q C 1.803 177.720 176.000 -0.138 0.000 0.970 143 Q CA 1.306 57.044 55.803 -0.109 0.000 0.855 143 Q CB -1.125 27.548 28.738 -0.109 0.000 0.911 143 Q HN 0.178 nan 8.270 nan 0.000 0.438 144 L N 0.032 121.139 121.223 -0.194 0.000 2.127 144 L HA -0.210 4.130 4.340 0.000 0.000 0.211 144 L C 2.273 179.065 176.870 -0.129 0.000 1.089 144 L CA 1.288 55.985 54.840 -0.238 0.000 0.757 144 L CB -0.487 41.384 42.059 -0.314 0.000 0.899 144 L HN 0.147 nan 8.230 nan 0.000 0.434 145 K N 0.129 120.455 120.400 -0.122 0.000 2.032 145 K HA -0.134 4.186 4.320 0.000 0.000 0.209 145 K C 1.861 178.397 176.600 -0.108 0.000 1.048 145 K CA 1.385 57.607 56.287 -0.109 0.000 0.927 145 K CB -0.390 32.057 32.500 -0.089 0.000 0.712 145 K HN 0.027 nan 8.250 nan 0.000 0.441 146 V N 0.556 120.413 119.914 -0.094 0.000 2.231 146 V HA -0.198 3.922 4.120 0.000 0.000 0.240 146 V C 1.859 177.896 176.094 -0.094 0.000 1.039 146 V CA 2.147 64.398 62.300 -0.083 0.000 0.998 146 V CB -0.591 31.192 31.823 -0.066 0.000 0.639 146 V HN 0.440 nan 8.190 nan 0.000 0.451 147 D N 0.024 120.373 120.400 -0.086 0.000 2.170 147 D HA -0.296 4.345 4.640 0.000 0.000 0.193 147 D C 2.157 178.342 176.300 -0.191 0.000 1.004 147 D CA 1.996 55.944 54.000 -0.086 0.000 0.860 147 D CB -0.161 40.633 40.800 -0.010 0.000 0.931 147 D HN 0.401 nan 8.370 nan 0.000 0.448 148 K N -0.863 119.410 120.400 -0.212 0.000 2.288 148 K HA 0.036 4.356 4.320 0.000 0.000 0.201 148 K C 1.784 178.205 176.600 -0.299 0.000 1.048 148 K CA 0.918 56.969 56.287 -0.392 0.000 0.956 148 K CB -0.006 32.302 32.500 -0.321 0.000 0.746 148 K HN 0.155 nan 8.250 nan 0.000 0.461 149 A N 0.714 123.425 122.820 -0.181 0.000 1.975 149 A HA -0.031 4.289 4.320 0.000 0.000 0.215 149 A C 2.104 179.674 177.584 -0.023 0.000 1.170 149 A CA 1.093 53.071 52.037 -0.098 0.000 0.656 149 A CB -0.426 18.524 19.000 -0.084 0.000 0.821 149 A HN 0.229 nan 8.150 nan 0.000 0.449 150 V N -2.137 117.750 119.914 -0.046 0.000 2.283 150 V HA -0.013 4.107 4.120 0.000 0.000 0.243 150 V C 2.538 178.634 176.094 0.003 0.000 1.039 150 V CA 1.711 64.000 62.300 -0.019 0.000 1.016 150 V CB -1.559 30.245 31.823 -0.032 0.000 0.650 150 V HN 0.431 nan 8.190 nan 0.000 0.449 151 A N -0.042 122.758 122.820 -0.034 0.000 1.908 151 A HA -0.114 4.206 4.320 0.000 0.000 0.218 151 A C 1.851 179.491 177.584 0.093 0.000 1.181 151 A CA 1.991 54.027 52.037 -0.001 0.000 0.627 151 A CB -1.107 17.792 19.000 -0.168 0.000 0.818 151 A HN 0.571 nan 8.150 nan 0.000 0.445 152 F N 0.661 120.542 119.950 -0.115 0.000 2.772 152 F HA 0.024 4.551 4.527 0.000 0.000 0.302 152 F C 2.134 177.918 175.800 -0.026 0.000 1.225 152 F CA 0.633 58.603 58.000 -0.049 0.000 1.429 152 F CB -0.390 38.579 39.000 -0.053 0.000 1.104 152 F HN 0.386 nan 8.300 nan 0.000 0.550 153 Q N -1.057 118.801 119.800 0.097 0.000 2.331 153 Q HA 0.035 4.375 4.340 0.000 0.000 0.203 153 Q C 0.498 176.515 176.000 0.028 0.000 0.944 153 Q CA 0.400 56.240 55.803 0.061 0.000 0.892 153 Q CB 0.240 29.003 28.738 0.042 0.000 0.983 153 Q HN 0.127 nan 8.270 nan 0.000 0.482 154 S N 2.062 117.754 115.700 -0.014 0.000 2.399 154 S HA 0.156 4.626 4.470 0.000 0.000 0.301 154 S C -2.107 172.403 174.600 -0.150 0.000 1.093 154 S CA -1.089 57.078 58.200 -0.054 0.000 1.077 154 S CB 1.149 64.320 63.200 -0.048 0.000 0.980 154 S HN 0.075 nan 8.310 nan 0.000 0.494 155 P HA -0.214 nan 4.420 nan 0.000 0.220 155 P C 1.706 178.760 177.300 -0.410 0.000 1.144 155 P CA 0.774 63.658 63.100 -0.360 0.000 0.800 155 P CB 0.138 31.499 31.700 -0.565 0.000 0.772 156 Q N -0.001 119.597 119.800 -0.336 0.000 2.096 156 Q HA -0.210 4.130 4.340 0.000 0.000 0.208 156 Q C 1.814 177.738 176.000 -0.126 0.000 0.993 156 Q CA 1.886 57.591 55.803 -0.164 0.000 0.862 156 Q CB -0.767 27.894 28.738 -0.128 0.000 0.915 156 Q HN 0.147 nan 8.270 nan 0.000 0.416 157 V N 0.210 120.008 119.914 -0.193 0.000 3.461 157 V HA 0.051 4.171 4.120 0.000 0.000 0.267 157 V C 1.716 177.545 176.094 -0.440 0.000 1.186 157 V CA 1.376 63.533 62.300 -0.237 0.000 1.154 157 V CB 0.001 31.710 31.823 -0.190 0.000 0.802 157 V HN 0.528 nan 8.190 nan 0.000 0.474 158 G N -0.055 108.476 108.800 -0.449 0.000 2.426 158 G HA2 -0.109 3.851 3.960 0.000 0.000 0.214 158 G HA3 -0.109 3.851 3.960 0.000 0.000 0.214 158 G C 1.534 176.312 174.900 -0.203 0.000 1.156 158 G CA 1.172 46.003 45.100 -0.447 0.000 0.802 158 G HN 0.650 nan 8.290 nan 0.000 0.534 159 V N -1.076 118.747 119.914 -0.151 0.000 2.951 159 V HA 0.191 4.311 4.120 0.000 0.000 0.255 159 V C 2.484 178.545 176.094 -0.056 0.000 1.088 159 V CA 0.612 62.852 62.300 -0.101 0.000 1.109 159 V CB -0.392 31.348 31.823 -0.139 0.000 0.724 159 V HN 0.235 nan 8.190 nan 0.000 0.471 160 L N -0.395 120.807 121.223 -0.035 0.000 2.093 160 L HA -0.029 4.311 4.340 0.000 0.000 0.208 160 L C 3.034 179.943 176.870 0.066 0.000 1.085 160 L CA 1.602 56.465 54.840 0.039 0.000 0.755 160 L CB -0.718 41.358 42.059 0.028 0.000 0.904 160 L HN 0.356 nan 8.230 nan 0.000 0.435 161 E N 0.573 120.767 120.200 -0.011 0.000 2.023 161 E HA -0.196 4.154 4.350 0.000 0.000 0.196 161 E C 1.881 178.545 176.600 0.107 0.000 1.003 161 E CA 1.132 57.554 56.400 0.036 0.000 0.809 161 E CB -0.418 29.334 29.700 0.087 0.000 0.755 161 E HN 0.511 nan 8.360 nan 0.000 0.449 162 N N 0.890 119.640 118.700 0.084 0.000 2.223 162 N HA -0.150 4.590 4.740 0.000 0.000 0.185 162 N C 1.983 177.553 175.510 0.101 0.000 1.016 162 N CA 0.463 53.568 53.050 0.092 0.000 0.863 162 N CB -0.252 38.263 38.487 0.045 0.000 0.983 162 N HN 0.062 nan 8.380 nan 0.000 0.429 163 L N 1.425 122.707 121.223 0.099 0.000 1.925 163 L HA -0.150 4.191 4.340 0.000 0.000 0.215 163 L C 1.871 178.861 176.870 0.200 0.000 1.082 163 L CA 1.894 56.792 54.840 0.096 0.000 0.764 163 L CB -1.178 40.942 42.059 0.101 0.000 0.887 163 L HN 0.110 nan 8.230 nan 0.000 0.432 164 H N -0.523 118.644 119.070 0.162 0.000 2.478 164 H HA -0.206 4.350 4.556 0.000 0.000 0.294 164 H C 2.010 177.488 175.328 0.249 0.000 1.125 164 H CA 1.574 57.766 56.048 0.239 0.000 1.225 164 H CB -0.536 29.306 29.762 0.132 0.000 1.360 164 H HN 0.545 nan 8.280 nan 0.000 0.519 165 A N 0.114 123.114 122.820 0.300 0.000 1.897 165 A HA 0.069 4.389 4.320 0.000 0.000 0.215 165 A C 2.522 180.340 177.584 0.389 0.000 1.181 165 A CA 1.317 53.521 52.037 0.279 0.000 0.620 165 A CB -0.815 18.318 19.000 0.221 0.000 0.821 165 A HN 0.457 nan 8.150 nan 0.000 0.443 166 A N -0.273 122.712 122.820 0.275 0.000 1.929 166 A HA 0.318 4.638 4.320 0.000 0.000 0.216 166 A C 2.376 179.954 177.584 -0.011 0.000 1.176 166 A CA 1.573 53.684 52.037 0.124 0.000 0.628 166 A CB -0.813 18.102 19.000 -0.141 0.000 0.816 166 A HN 0.991 nan 8.150 nan 0.000 0.444 167 A N -2.023 120.764 122.820 -0.054 0.000 2.121 167 A HA 0.299 4.619 4.320 0.000 0.000 0.218 167 A C 0.621 177.757 177.584 -0.747 0.000 1.154 167 A CA 0.776 52.543 52.037 -0.450 0.000 0.679 167 A CB -0.290 18.544 19.000 -0.276 0.000 0.795 167 A HN 0.506 nan 8.150 nan 0.000 0.458 168 Y N -2.742 117.531 120.300 -0.044 0.000 2.705 168 Y HA 0.503 5.053 4.550 0.000 0.000 0.332 168 Y C 0.899 176.844 175.900 0.076 0.000 1.157 168 Y CA -1.011 57.085 58.100 -0.008 0.000 1.091 168 Y CB 1.395 39.846 38.460 -0.015 0.000 1.301 168 Y HN -0.154 nan 8.280 nan 0.000 0.488 169 K N -0.449 120.055 120.400 0.173 0.000 2.425 169 K HA 0.252 4.572 4.320 0.000 0.000 0.201 169 K C -0.303 176.297 176.600 -0.000 0.000 1.128 169 K CA 0.700 56.973 56.287 -0.025 0.000 1.000 169 K CB 1.013 33.474 32.500 -0.065 0.000 0.961 169 K HN 0.835 nan 8.250 nan 0.000 0.555 170 T N -4.576 110.021 114.554 0.071 0.000 2.648 170 T HA 0.588 4.938 4.350 0.000 0.000 0.304 170 T C 0.794 175.484 174.700 -0.017 0.000 1.312 170 T CA -0.336 61.776 62.100 0.019 0.000 1.023 170 T CB 1.084 69.955 68.868 0.005 0.000 1.612 170 T HN -0.055 nan 8.240 nan 0.000 0.487 171 A N 0.582 123.364 122.820 -0.063 0.000 1.745 171 A HA -0.272 4.048 4.320 0.000 0.000 0.372 171 A C 1.877 179.342 177.584 -0.200 0.000 3.357 171 A CA 2.789 54.742 52.037 -0.140 0.000 1.070 171 A CB -2.304 16.592 19.000 -0.173 0.000 1.452 171 A HN 1.110 nan 8.150 nan 0.000 0.705 172 L N -0.648 120.376 121.223 -0.331 0.000 2.465 172 L HA 0.087 4.427 4.340 0.000 0.000 0.224 172 L C 2.774 179.469 176.870 -0.292 0.000 1.145 172 L CA 0.816 55.364 54.840 -0.486 0.000 0.834 172 L CB -0.452 41.009 42.059 -0.997 0.000 0.944 172 L HN 0.705 nan 8.230 nan 0.000 0.451 173 A N -0.760 121.978 122.820 -0.138 0.000 2.167 173 A HA -0.022 4.298 4.320 0.000 0.000 0.214 173 A C 0.810 178.417 177.584 0.039 0.000 1.151 173 A CA 0.223 52.291 52.037 0.052 0.000 0.735 173 A CB -0.370 18.703 19.000 0.121 0.000 0.802 173 A HN 0.321 nan 8.150 nan 0.000 0.467 174 N N 1.957 120.646 118.700 -0.018 0.000 2.468 174 N HA 0.188 4.928 4.740 0.000 0.000 0.265 174 N C -2.631 172.864 175.510 -0.024 0.000 1.199 174 N CA -1.255 51.791 53.050 -0.007 0.000 0.928 174 N CB 0.406 38.884 38.487 -0.014 0.000 1.059 174 N HN 0.297 nan 8.380 nan 0.000 0.467 175 P HA -0.079 nan 4.420 nan 0.000 0.268 175 P C 0.756 178.001 177.300 -0.091 0.000 1.208 175 P CA -0.345 62.749 63.100 -0.011 0.000 0.777 175 P CB 0.952 32.686 31.700 0.057 0.000 0.875 176 L N 2.113 123.218 121.223 -0.197 0.000 2.446 176 L HA 0.181 4.521 4.340 0.000 0.000 0.219 176 L C 0.328 176.887 176.870 -0.518 0.000 1.116 176 L CA 0.571 55.183 54.840 -0.379 0.000 0.844 176 L CB -0.703 41.024 42.059 -0.553 0.000 0.970 176 L HN 0.288 nan 8.230 nan 0.000 0.457 177 Y N -1.288 118.919 120.300 -0.155 0.000 2.341 177 Y HA 0.266 4.817 4.550 0.000 0.000 0.338 177 Y C 0.462 176.312 175.900 -0.083 0.000 0.965 177 Y CA -1.262 56.645 58.100 -0.320 0.000 1.108 177 Y CB 1.153 39.525 38.460 -0.147 0.000 1.180 177 Y HN -0.170 nan 8.280 nan 0.000 0.458 178 C N 8.074 127.548 119.300 0.289 0.000 2.298 178 C HA 0.005 4.465 4.460 0.000 0.000 0.395 178 C C -1.608 173.406 174.990 0.041 0.000 1.526 178 C CA -1.320 57.803 59.018 0.175 0.000 1.458 178 C CB -0.709 27.149 27.740 0.198 0.000 2.506 178 C HN 0.526 nan 8.230 nan 0.000 0.604 179 P HA 0.099 nan 4.420 nan 0.000 0.270 179 P C 0.485 177.716 177.300 -0.115 0.000 1.223 179 P CA 0.273 63.350 63.100 -0.039 0.000 0.785 179 P CB 0.616 32.325 31.700 0.015 0.000 0.923 180 D N 1.068 121.438 120.400 -0.050 0.000 2.087 180 D HA -0.202 4.438 4.640 0.000 0.000 0.192 180 D C 1.928 178.194 176.300 -0.056 0.000 0.993 180 D CA 1.808 55.775 54.000 -0.054 0.000 0.828 180 D CB -1.080 39.712 40.800 -0.014 0.000 0.968 180 D HN 0.598 nan 8.370 nan 0.000 0.448 181 Y N 1.108 121.394 120.300 -0.023 0.000 2.348 181 Y HA -0.142 4.408 4.550 0.000 0.000 0.285 181 Y C 1.785 177.673 175.900 -0.021 0.000 1.173 181 Y CA 1.196 59.284 58.100 -0.019 0.000 1.263 181 Y CB -0.509 37.944 38.460 -0.011 0.000 0.974 181 Y HN -0.172 nan 8.280 nan 0.000 0.547 182 R N 0.570 120.629 120.500 -0.736 0.000 2.334 182 R HA 0.186 4.526 4.340 0.000 0.000 0.220 182 R C -0.226 175.907 176.300 -0.278 0.000 0.917 182 R CA -0.254 55.496 56.100 -0.582 0.000 1.073 182 R CB 0.176 30.036 30.300 -0.733 0.000 1.056 182 R HN 0.238 nan 8.270 nan 0.000 0.506 183 I N 1.113 121.563 120.570 -0.199 0.000 2.533 183 I HA 0.041 4.211 4.170 0.000 0.000 0.284 183 I C 1.367 177.417 176.117 -0.112 0.000 1.109 183 I CA 0.923 62.135 61.300 -0.147 0.000 1.412 183 I CB 0.524 38.453 38.000 -0.118 0.000 1.396 183 I HN 0.473 nan 8.210 nan 0.000 0.543 184 G N 6.051 114.782 108.800 -0.115 0.000 2.159 184 G HA2 -0.298 3.662 3.960 0.000 0.000 0.256 184 G HA3 -0.298 3.662 3.960 0.000 0.000 0.256 184 G C 0.824 175.682 174.900 -0.070 0.000 0.977 184 G CA 0.055 45.104 45.100 -0.085 0.000 0.652 184 G HN 0.642 nan 8.290 nan 0.000 0.531 185 K N -0.518 119.830 120.400 -0.086 0.000 2.413 185 K HA 0.401 4.721 4.320 0.000 0.000 0.204 185 K C 0.798 177.355 176.600 -0.072 0.000 1.041 185 K CA -0.312 55.938 56.287 -0.061 0.000 1.082 185 K CB 0.778 33.251 32.500 -0.044 0.000 0.871 185 K HN 0.439 nan 8.250 nan 0.000 0.535 186 I N 2.058 122.566 120.570 -0.103 0.000 2.532 186 I HA 0.043 4.213 4.170 0.000 0.000 0.292 186 I C 0.831 176.888 176.117 -0.099 0.000 1.014 186 I CA -0.214 61.017 61.300 -0.115 0.000 1.340 186 I CB 1.339 39.239 38.000 -0.165 0.000 1.422 186 I HN 0.068 nan 8.210 nan 0.000 0.528 187 T N 0.171 114.673 114.554 -0.087 0.000 2.927 187 T HA 0.280 4.630 4.350 0.000 0.000 0.286 187 T C 0.735 175.383 174.700 -0.088 0.000 1.040 187 T CA -0.737 61.322 62.100 -0.069 0.000 1.010 187 T CB 1.648 70.497 68.868 -0.032 0.000 1.177 187 T HN 0.435 nan 8.240 nan 0.000 0.546 188 S N 0.038 115.710 115.700 -0.047 0.000 2.423 188 S HA -0.045 4.425 4.470 0.000 0.000 0.231 188 S C 1.773 176.423 174.600 0.083 0.000 1.014 188 S CA 1.035 59.242 58.200 0.011 0.000 0.965 188 S CB -0.457 62.793 63.200 0.083 0.000 0.785 188 S HN 0.781 nan 8.310 nan 0.000 0.495 189 E N 1.727 121.912 120.200 -0.024 0.000 2.015 189 E HA -0.111 4.239 4.350 0.000 0.000 0.191 189 E C 2.236 178.671 176.600 -0.275 0.000 0.991 189 E CA 1.094 57.350 56.400 -0.240 0.000 0.802 189 E CB -0.327 29.253 29.700 -0.199 0.000 0.759 189 E HN 0.467 nan 8.360 nan 0.000 0.447 190 Q N 0.000 119.744 119.800 -0.095 0.000 2.173 190 Q HA -0.201 4.139 4.340 0.000 0.000 0.208 190 Q C 2.228 178.227 176.000 -0.001 0.000 0.989 190 Q CA 1.135 56.936 55.803 -0.002 0.000 0.872 190 Q CB -0.208 28.518 28.738 -0.020 0.000 0.909 190 Q HN 0.295 nan 8.270 nan 0.000 0.420 191 L N -0.949 120.215 121.223 -0.099 0.000 1.988 191 L HA -0.217 4.123 4.340 0.000 0.000 0.207 191 L C 2.196 179.127 176.870 0.101 0.000 1.071 191 L CA 1.520 56.247 54.840 -0.188 0.000 0.744 191 L CB -0.525 41.154 42.059 -0.633 0.000 0.893 191 L HN 0.312 nan 8.230 nan 0.000 0.433 192 H N -1.241 117.935 119.070 0.177 0.000 2.265 192 H HA -0.204 4.352 4.556 0.000 0.000 0.295 192 H C 2.397 177.781 175.328 0.095 0.000 1.084 192 H CA 2.018 58.132 56.048 0.110 0.000 1.261 192 H CB -0.037 29.683 29.762 -0.071 0.000 1.360 192 H HN 0.315 nan 8.280 nan 0.000 0.487 193 H N -1.011 118.196 119.070 0.228 0.000 2.422 193 H HA -0.147 4.409 4.556 0.000 0.000 0.298 193 H C 2.044 177.437 175.328 0.108 0.000 1.098 193 H CA 1.256 57.382 56.048 0.131 0.000 1.315 193 H CB -0.729 29.100 29.762 0.112 0.000 1.382 193 H HN 0.363 nan 8.280 nan 0.000 0.523 194 F N 0.616 120.628 119.950 0.104 0.000 2.259 194 F HA -0.096 4.431 4.527 0.000 0.000 0.298 194 F C 2.135 177.885 175.800 -0.083 0.000 1.088 194 F CA 0.522 58.538 58.000 0.026 0.000 1.358 194 F CB -0.008 38.985 39.000 -0.011 0.000 1.040 194 F HN -0.118 nan 8.300 nan 0.000 0.505 195 V N -0.063 119.814 119.914 -0.061 0.000 2.649 195 V HA -0.197 3.923 4.120 0.000 0.000 0.248 195 V C 2.019 177.985 176.094 -0.215 0.000 1.054 195 V CA 1.636 63.680 62.300 -0.426 0.000 1.073 195 V CB -0.422 31.176 31.823 -0.375 0.000 0.699 195 V HN 0.330 nan 8.190 nan 0.000 0.463 196 Q N 0.189 119.964 119.800 -0.042 0.000 2.172 196 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 196 Q C 1.152 177.143 176.000 -0.015 0.000 0.964 196 Q CA 1.003 56.808 55.803 0.003 0.000 0.855 196 Q CB -0.104 28.677 28.738 0.071 0.000 0.918 196 Q HN 0.587 nan 8.270 nan 0.000 0.444 197 N N 0.228 118.899 118.700 -0.049 0.000 2.276 197 N HA 0.093 4.833 4.740 0.000 0.000 0.212 197 N C 0.081 175.510 175.510 -0.134 0.000 1.127 197 N CA 0.226 53.234 53.050 -0.069 0.000 0.834 197 N CB 0.559 39.015 38.487 -0.052 0.000 1.014 197 N HN 0.268 nan 8.380 nan 0.000 0.491 198 N N -0.496 118.130 118.700 -0.123 0.000 2.121 198 N HA 0.062 4.802 4.740 0.000 0.000 0.254 198 N C -0.539 175.050 175.510 0.133 0.000 1.140 198 N CA 0.005 52.981 53.050 -0.125 0.000 0.785 198 N CB 0.278 38.509 38.487 -0.427 0.000 1.564 198 N HN -0.039 nan 8.380 nan 0.000 0.536 199 F N 3.195 123.052 119.950 -0.155 0.000 2.669 199 F HA 0.241 4.768 4.527 0.000 0.000 0.353 199 F C 0.937 176.696 175.800 -0.068 0.000 1.192 199 F CA -0.657 57.285 58.000 -0.096 0.000 1.317 199 F CB -0.774 38.179 39.000 -0.079 0.000 1.652 199 F HN -0.196 nan 8.300 nan 0.000 0.608 200 T N -3.105 111.503 114.554 0.089 0.000 2.795 200 T HA 0.246 4.597 4.350 0.000 0.000 0.282 200 T C 1.358 176.074 174.700 0.026 0.000 0.980 200 T CA -0.140 61.988 62.100 0.046 0.000 1.012 200 T CB 1.596 70.478 68.868 0.024 0.000 0.936 200 T HN 0.345 nan 8.240 nan 0.000 0.457 201 S N 2.821 118.537 115.700 0.026 0.000 2.428 201 S HA -0.239 4.231 4.470 0.000 0.000 0.240 201 S C 2.175 176.783 174.600 0.014 0.000 1.036 201 S CA 1.111 59.322 58.200 0.019 0.000 1.009 201 S CB -1.002 62.210 63.200 0.020 0.000 0.803 201 S HN 1.125 nan 8.310 nan 0.000 0.486 202 A N 1.369 124.197 122.820 0.014 0.000 2.067 202 A HA 0.225 4.546 4.320 0.000 0.000 0.217 202 A C 2.212 179.804 177.584 0.013 0.000 1.156 202 A CA 0.677 52.723 52.037 0.015 0.000 0.683 202 A CB -0.248 18.762 19.000 0.017 0.000 0.808 202 A HN 0.625 nan 8.150 nan 0.000 0.455 203 R N -1.417 119.086 120.500 0.004 0.000 2.362 203 R HA 0.392 4.732 4.340 0.000 0.000 0.227 203 R C -0.250 176.040 176.300 -0.017 0.000 0.905 203 R CA -0.016 56.081 56.100 -0.006 0.000 1.067 203 R CB 0.276 30.558 30.300 -0.030 0.000 1.078 203 R HN 0.402 nan 8.270 nan 0.000 0.516 204 M N 0.454 120.049 119.600 -0.009 0.000 2.364 204 M HA 0.505 4.985 4.480 0.000 0.000 0.334 204 M C -0.925 175.393 176.300 0.029 0.000 1.107 204 M CA -0.694 54.603 55.300 -0.004 0.000 0.988 204 M CB 2.307 34.894 32.600 -0.022 0.000 1.673 204 M HN -0.030 nan 8.290 nan 0.000 0.441 205 A N 3.215 126.076 122.820 0.068 0.000 2.359 205 A HA 0.685 5.006 4.320 0.000 0.000 0.303 205 A C -1.407 176.258 177.584 0.136 0.000 1.066 205 A CA -0.619 51.460 52.037 0.070 0.000 0.730 205 A CB 1.052 20.065 19.000 0.022 0.000 1.211 205 A HN 0.769 nan 8.150 nan 0.000 0.439 206 L N 5.103 126.381 121.223 0.091 0.000 2.407 206 L HA 0.481 4.821 4.340 0.000 0.000 0.261 206 L C -0.040 176.890 176.870 0.099 0.000 1.108 206 L CA -0.005 54.900 54.840 0.108 0.000 0.995 206 L CB -0.121 41.966 42.059 0.047 0.000 1.349 206 L HN 0.486 nan 8.230 nan 0.000 0.423 207 V N 2.583 122.598 119.914 0.168 0.000 3.851 207 V HA 0.822 4.942 4.120 0.000 0.000 0.268 207 V C 0.979 177.140 176.094 0.112 0.000 0.933 207 V CA 0.041 62.405 62.300 0.107 0.000 0.934 207 V CB 0.209 32.077 31.823 0.075 0.000 1.231 207 V HN 0.925 nan 8.190 nan 0.000 0.412 208 G N -0.745 108.111 108.800 0.093 0.000 2.351 208 G HA2 0.407 4.367 3.960 0.000 0.000 0.296 208 G HA3 0.407 4.367 3.960 0.000 0.000 0.296 208 G C -1.669 173.250 174.900 0.032 0.000 1.685 208 G CA -0.777 44.362 45.100 0.065 0.000 0.936 208 G HN 0.521 nan 8.290 nan 0.000 0.714 209 I N 0.523 121.107 120.570 0.024 0.000 2.785 209 I HA 0.637 4.807 4.170 0.000 0.000 0.302 209 I C 1.202 177.305 176.117 -0.024 0.000 1.069 209 I CA -0.035 61.263 61.300 -0.003 0.000 1.045 209 I CB 2.239 40.246 38.000 0.011 0.000 1.236 209 I HN 1.723 nan 8.210 nan 0.000 0.429 210 G N 3.563 112.325 108.800 -0.062 0.000 2.160 210 G HA2 -0.157 3.803 3.960 0.000 0.000 0.251 210 G HA3 -0.157 3.803 3.960 0.000 0.000 0.251 210 G C -0.229 174.606 174.900 -0.108 0.000 1.008 210 G CA 0.329 45.375 45.100 -0.090 0.000 0.724 210 G HN 0.869 nan 8.290 nan 0.000 0.514 211 V N -4.349 115.501 119.914 -0.107 0.000 2.876 211 V HA 0.804 4.924 4.120 0.000 0.000 0.312 211 V C 0.005 176.037 176.094 -0.104 0.000 1.085 211 V CA -1.973 60.269 62.300 -0.097 0.000 0.945 211 V CB 1.928 33.717 31.823 -0.058 0.000 1.017 211 V HN 0.190 nan 8.190 nan 0.000 0.428 212 K N 1.200 121.542 120.400 -0.097 0.000 2.234 212 K HA 0.294 4.614 4.320 0.000 0.000 0.282 212 K C 0.696 177.283 176.600 -0.023 0.000 1.039 212 K CA -0.486 55.762 56.287 -0.065 0.000 0.928 212 K CB 1.185 33.648 32.500 -0.062 0.000 1.039 212 K HN 0.953 nan 8.250 nan 0.000 0.470 213 H N 1.724 120.748 119.070 -0.077 0.000 2.390 213 H HA -0.172 4.384 4.556 0.000 0.000 0.298 213 H C 1.729 177.022 175.328 -0.058 0.000 1.106 213 H CA 2.684 58.694 56.048 -0.063 0.000 1.297 213 H CB 0.245 29.973 29.762 -0.057 0.000 1.375 213 H HN 0.695 nan 8.280 nan 0.000 0.509 214 S N -0.530 115.165 115.700 -0.008 0.000 2.440 214 S HA -0.148 4.322 4.470 0.000 0.000 0.238 214 S C 1.425 175.955 174.600 -0.115 0.000 1.010 214 S CA 1.342 59.510 58.200 -0.054 0.000 0.972 214 S CB 0.097 63.287 63.200 -0.017 0.000 0.774 214 S HN 0.485 nan 8.310 nan 0.000 0.501 215 D N 1.535 121.859 120.400 -0.126 0.000 2.355 215 D HA 0.094 4.734 4.640 0.000 0.000 0.233 215 D C 1.956 178.143 176.300 -0.188 0.000 0.997 215 D CA 0.502 54.416 54.000 -0.142 0.000 0.920 215 D CB -0.807 39.929 40.800 -0.107 0.000 1.063 215 D HN 0.311 nan 8.370 nan 0.000 0.465 216 L N 1.739 122.851 121.223 -0.187 0.000 2.151 216 L HA -0.224 4.116 4.340 0.000 0.000 0.215 216 L C 2.031 178.755 176.870 -0.244 0.000 1.084 216 L CA 1.824 56.549 54.840 -0.191 0.000 0.764 216 L CB -0.427 41.527 42.059 -0.175 0.000 0.891 216 L HN -0.053 nan 8.230 nan 0.000 0.435 217 K N -1.011 119.190 120.400 -0.330 0.000 1.991 217 K HA -0.233 4.087 4.320 0.000 0.000 0.207 217 K C 2.190 178.665 176.600 -0.208 0.000 1.045 217 K CA 1.474 57.584 56.287 -0.296 0.000 0.937 217 K CB -0.387 31.913 32.500 -0.334 0.000 0.720 217 K HN 0.527 nan 8.250 nan 0.000 0.438 218 Q N 0.620 120.298 119.800 -0.202 0.000 2.197 218 Q HA -0.200 4.140 4.340 0.000 0.000 0.211 218 Q C 1.837 177.648 176.000 -0.315 0.000 0.993 218 Q CA 2.153 57.832 55.803 -0.207 0.000 0.883 218 Q CB -0.051 28.570 28.738 -0.195 0.000 0.916 218 Q HN 0.261 nan 8.270 nan 0.000 0.418 219 V N 0.861 120.552 119.914 -0.373 0.000 2.244 219 V HA -0.260 3.860 4.120 0.000 0.000 0.244 219 V C 2.474 178.404 176.094 -0.272 0.000 1.042 219 V CA 1.801 63.780 62.300 -0.536 0.000 1.006 219 V CB -1.375 30.220 31.823 -0.381 0.000 0.641 219 V HN 0.561 nan 8.190 nan 0.000 0.446 220 A N 0.822 123.553 122.820 -0.149 0.000 1.940 220 A HA -0.338 3.982 4.320 0.000 0.000 0.221 220 A C 2.135 179.704 177.584 -0.026 0.000 1.190 220 A CA 2.613 54.616 52.037 -0.057 0.000 0.647 220 A CB -0.583 18.382 19.000 -0.059 0.000 0.821 220 A HN 0.843 nan 8.150 nan 0.000 0.457 221 E N -0.935 119.231 120.200 -0.056 0.000 2.011 221 E HA -0.227 4.123 4.350 0.000 0.000 0.191 221 E C 2.202 178.815 176.600 0.022 0.000 0.979 221 E CA 0.842 57.230 56.400 -0.020 0.000 0.822 221 E CB -0.751 28.927 29.700 -0.037 0.000 0.782 221 E HN 0.639 nan 8.360 nan 0.000 0.459 222 Q N -0.150 119.648 119.800 -0.002 0.000 2.308 222 Q HA -0.160 4.180 4.340 0.000 0.000 0.209 222 Q C 1.521 177.762 176.000 0.401 0.000 0.985 222 Q CA 1.635 57.504 55.803 0.110 0.000 0.881 222 Q CB -0.055 28.695 28.738 0.020 0.000 0.917 222 Q HN 0.474 nan 8.270 nan 0.000 0.443 223 F N -0.783 119.153 119.950 -0.024 0.000 2.532 223 F HA 0.196 4.723 4.527 0.000 0.000 0.278 223 F C 0.897 176.684 175.800 -0.021 0.000 0.975 223 F CA -0.881 57.104 58.000 -0.025 0.000 1.292 223 F CB 0.396 39.378 39.000 -0.030 0.000 1.112 223 F HN -0.085 nan 8.300 nan 0.000 0.703 224 L N 1.596 122.929 121.223 0.182 0.000 2.499 224 L HA -0.059 4.281 4.340 0.000 0.000 0.281 224 L C 0.149 177.057 176.870 0.063 0.000 1.234 224 L CA 0.567 55.463 54.840 0.093 0.000 0.839 224 L CB 0.491 42.586 42.059 0.060 0.000 1.104 224 L HN 0.341 nan 8.230 nan 0.000 0.500 225 N N 1.301 120.026 118.700 0.042 0.000 2.476 225 N HA 0.370 5.110 4.740 0.000 0.000 0.162 225 N C -0.193 175.332 175.510 0.025 0.000 1.860 225 N CA -0.191 52.876 53.050 0.029 0.000 1.352 225 N CB 0.219 38.717 38.487 0.018 0.000 1.398 225 N HN 0.453 nan 8.380 nan 0.000 0.580 226 I N -0.391 120.190 120.570 0.018 0.000 8.632 226 I HA -0.336 3.834 4.170 0.000 0.000 0.126 226 I C 0.264 176.393 176.117 0.020 0.000 1.745 226 I CA 0.461 61.773 61.300 0.019 0.000 2.187 226 I CB -0.381 37.642 38.000 0.037 0.000 3.663 226 I HN 0.697 nan 8.210 nan 0.000 0.213 227 R N 2.127 122.638 120.500 0.020 0.000 2.827 227 R HA 0.350 4.690 4.340 0.000 0.000 0.269 227 R C -0.232 176.080 176.300 0.021 0.000 1.048 227 R CA 0.733 56.843 56.100 0.016 0.000 1.173 227 R CB 0.634 30.942 30.300 0.013 0.000 1.070 227 R HN 0.682 nan 8.270 nan 0.000 0.498 228 S N 0.317 116.027 115.700 0.016 0.000 2.671 228 S HA 0.828 5.299 4.470 0.000 0.000 0.299 228 S C -0.403 174.205 174.600 0.014 0.000 1.116 228 S CA -0.419 57.790 58.200 0.016 0.000 0.912 228 S CB 1.559 64.768 63.200 0.015 0.000 1.130 228 S HN 1.178 nan 8.310 nan 0.000 0.501 229 G N -0.131 108.678 108.800 0.015 0.000 2.999 229 G HA2 0.328 4.288 3.960 0.000 0.000 0.686 229 G HA3 0.328 4.288 3.960 0.000 0.000 0.686 229 G C 0.821 175.731 174.900 0.017 0.000 1.057 229 G CA -0.243 44.867 45.100 0.016 0.000 0.784 229 G HN 1.975 nan 8.290 nan 0.000 0.575 230 A N 1.594 124.428 122.820 0.022 0.000 2.040 230 A HA 0.155 4.475 4.320 0.000 0.000 0.232 230 A C 3.285 180.885 177.584 0.027 0.000 1.545 230 A CA 3.215 55.270 52.037 0.030 0.000 0.720 230 A CB -0.990 18.033 19.000 0.040 0.000 0.833 230 A HN 3.197 nan 8.150 nan 0.000 0.533 231 G N -2.795 106.016 108.800 0.019 0.000 2.574 231 G HA2 -0.217 3.743 3.960 0.000 0.000 0.286 231 G HA3 -0.217 3.743 3.960 0.000 0.000 0.286 231 G C 0.244 175.160 174.900 0.027 0.000 1.212 231 G CA 0.609 45.716 45.100 0.012 0.000 0.979 231 G HN 1.317 nan 8.290 nan 0.000 0.557 232 T N 1.102 115.673 114.554 0.029 0.000 2.919 232 T HA 0.539 4.889 4.350 0.000 0.000 0.302 232 T C 0.323 175.102 174.700 0.130 0.000 1.031 232 T CA 0.712 62.851 62.100 0.064 0.000 1.127 232 T CB 1.225 70.132 68.868 0.066 0.000 0.952 232 T HN 0.769 nan 8.240 nan 0.000 0.540 233 S N 1.611 117.378 115.700 0.113 0.000 2.503 233 S HA 0.462 4.932 4.470 0.000 0.000 0.301 233 S C 0.141 174.760 174.600 0.031 0.000 1.087 233 S CA -0.723 57.549 58.200 0.119 0.000 1.042 233 S CB 1.661 64.901 63.200 0.068 0.000 1.043 233 S HN 0.744 nan 8.310 nan 0.000 0.489 234 S N 2.307 117.939 115.700 -0.113 0.000 2.549 234 S HA 0.344 4.814 4.470 0.000 0.000 0.286 234 S C 0.329 174.835 174.600 -0.158 0.000 1.314 234 S CA -0.708 57.287 58.200 -0.342 0.000 1.062 234 S CB 0.096 62.863 63.200 -0.722 0.000 0.865 234 S HN 0.840 nan 8.310 nan 0.000 0.498 235 A N 6.341 129.087 122.820 -0.123 0.000 2.475 235 A HA 0.259 4.579 4.320 0.000 0.000 0.293 235 A C 0.466 178.020 177.584 -0.051 0.000 1.252 235 A CA -0.423 51.579 52.037 -0.058 0.000 0.920 235 A CB -0.370 18.609 19.000 -0.035 0.000 1.125 235 A HN 0.897 nan 8.150 nan 0.000 0.528 236 K N 1.679 122.064 120.400 -0.025 0.000 2.502 236 K HA -0.040 4.280 4.320 0.000 0.000 0.268 236 K C 0.547 177.169 176.600 0.036 0.000 1.025 236 K CA 0.800 57.090 56.287 0.006 0.000 1.139 236 K CB -0.036 32.480 32.500 0.027 0.000 0.810 236 K HN 0.755 nan 8.250 nan 0.000 0.483 237 A N 4.299 127.159 122.820 0.067 0.000 2.444 237 A HA 0.086 4.406 4.320 0.000 0.000 0.287 237 A C 0.254 177.982 177.584 0.240 0.000 1.195 237 A CA -0.155 51.981 52.037 0.164 0.000 0.858 237 A CB -0.116 19.004 19.000 0.200 0.000 1.117 237 A HN 0.633 nan 8.150 nan 0.000 0.521 238 T N 2.124 116.791 114.554 0.189 0.000 2.860 238 T HA 0.287 4.637 4.350 0.000 0.000 0.299 238 T C -0.193 174.619 174.700 0.187 0.000 1.045 238 T CA 0.507 62.705 62.100 0.163 0.000 1.071 238 T CB 0.335 69.267 68.868 0.107 0.000 0.985 238 T HN 0.508 nan 8.240 nan 0.000 0.537 239 Y N 0.617 120.930 120.300 0.022 0.000 2.334 239 Y HA 0.404 4.954 4.550 0.000 0.000 0.328 239 Y C -0.068 175.871 175.900 0.065 0.000 1.130 239 Y CA -0.724 57.320 58.100 -0.093 0.000 1.163 239 Y CB 0.968 39.343 38.460 -0.143 0.000 1.207 239 Y HN 0.822 nan 8.280 nan 0.000 0.471 240 W N 3.574 124.611 121.300 -0.439 0.000 3.330 240 W HA 0.341 5.002 4.660 0.000 0.000 0.243 240 W C 0.700 177.216 176.519 -0.004 0.000 0.954 240 W CA 1.072 58.334 57.345 -0.140 0.000 2.074 240 W CB -0.081 29.277 29.460 -0.170 0.000 1.096 240 W HN 0.843 nan 8.180 nan 0.000 0.643 241 G N 1.749 110.310 108.800 -0.398 0.000 2.638 241 G HA2 0.142 4.102 3.960 0.000 0.000 0.269 241 G HA3 0.142 4.102 3.960 0.000 0.000 0.269 241 G C 0.134 174.551 174.900 -0.806 0.000 1.141 241 G CA 0.068 45.017 45.100 -0.251 0.000 1.081 241 G HN 0.689 nan 8.290 nan 0.000 0.527 242 G N -0.979 107.155 108.800 -1.109 0.000 2.568 242 G HA2 0.733 4.693 3.960 0.000 0.000 0.293 242 G HA3 0.733 4.693 3.960 0.000 0.000 0.293 242 G C -0.265 174.246 174.900 -0.647 0.000 1.347 242 G CA -0.073 44.150 45.100 -1.462 0.000 1.039 242 G HN 0.561 nan 8.290 nan 0.000 0.523 243 E N -0.479 119.439 120.200 -0.470 0.000 2.542 243 E HA 0.277 4.627 4.350 0.000 0.000 0.298 243 E C -1.179 175.362 176.600 -0.098 0.000 0.980 243 E CA -0.301 55.972 56.400 -0.211 0.000 0.792 243 E CB 1.125 30.747 29.700 -0.130 0.000 1.463 243 E HN 0.321 nan 8.360 nan 0.000 0.389 244 I N 4.087 124.613 120.570 -0.073 0.000 2.328 244 I HA 0.416 4.586 4.170 0.000 0.000 0.287 244 I C -0.094 175.997 176.117 -0.044 0.000 1.012 244 I CA -0.568 60.725 61.300 -0.011 0.000 1.195 244 I CB 1.186 39.205 38.000 0.033 0.000 1.350 244 I HN 0.206 nan 8.210 nan 0.000 0.464 245 R N 4.864 125.340 120.500 -0.040 0.000 2.445 245 R HA 0.399 4.739 4.340 0.000 0.000 0.308 245 R C -0.481 175.798 176.300 -0.035 0.000 0.961 245 R CA -0.655 55.400 56.100 -0.075 0.000 0.862 245 R CB 2.102 32.322 30.300 -0.134 0.000 1.144 245 R HN 0.506 nan 8.270 nan 0.000 0.447 246 E N 2.877 123.055 120.200 -0.037 0.000 2.376 246 E HA 0.035 4.385 4.350 0.000 0.000 0.236 246 E C -1.039 175.557 176.600 -0.007 0.000 0.962 246 E CA -0.718 55.678 56.400 -0.006 0.000 0.768 246 E CB 0.981 30.685 29.700 0.008 0.000 1.236 246 E HN 0.281 nan 8.360 nan 0.000 0.431 247 Q N 3.062 122.860 119.800 -0.002 0.000 2.271 247 Q HA -0.014 4.326 4.340 0.000 0.000 0.273 247 Q C -0.285 175.730 176.000 0.025 0.000 1.051 247 Q CA 0.876 56.682 55.803 0.004 0.000 0.901 247 Q CB 0.109 28.852 28.738 0.007 0.000 1.174 247 Q HN 0.699 nan 8.270 nan 0.000 0.385 248 N N 2.636 121.358 118.700 0.038 0.000 2.286 248 N HA 0.206 4.946 4.740 0.000 0.000 0.245 248 N C 0.775 176.333 175.510 0.080 0.000 1.363 248 N CA -0.024 53.062 53.050 0.060 0.000 0.822 248 N CB 0.484 39.016 38.487 0.074 0.000 1.345 248 N HN 0.691 nan 8.380 nan 0.000 0.494 249 G N 1.884 110.724 108.800 0.067 0.000 3.548 249 G HA2 -0.438 3.522 3.960 0.000 0.000 0.224 249 G HA3 -0.438 3.522 3.960 0.000 0.000 0.224 249 G C 0.103 175.075 174.900 0.121 0.000 1.351 249 G CA 0.696 45.838 45.100 0.071 0.000 0.905 249 G HN 0.712 nan 8.290 nan 0.000 0.561 250 H N 2.665 121.750 119.070 0.025 0.000 3.150 250 H HA 0.056 4.612 4.556 0.000 0.000 0.250 250 H C 2.175 177.524 175.328 0.036 0.000 0.796 250 H CA 1.330 57.400 56.048 0.035 0.000 1.449 250 H CB 0.155 29.945 29.762 0.048 0.000 1.353 250 H HN 0.798 nan 8.280 nan 0.000 0.499 251 S N 4.402 120.294 115.700 0.319 0.000 2.423 251 S HA -0.131 4.339 4.470 0.000 0.000 0.238 251 S C 1.155 175.870 174.600 0.192 0.000 1.028 251 S CA 0.796 59.116 58.200 0.200 0.000 1.000 251 S CB 0.074 63.344 63.200 0.117 0.000 0.797 251 S HN 0.481 nan 8.310 nan 0.000 0.487 252 L N 2.376 123.773 121.223 0.291 0.000 2.272 252 L HA 0.467 4.807 4.340 0.000 0.000 0.289 252 L C -0.763 176.068 176.870 -0.065 0.000 1.032 252 L CA -0.782 54.093 54.840 0.059 0.000 0.810 252 L CB 1.707 43.813 42.059 0.078 0.000 1.205 252 L HN 0.015 nan 8.230 nan 0.000 0.422 253 V N 3.695 123.570 119.914 -0.065 0.000 2.389 253 V HA 0.173 4.293 4.120 0.000 0.000 0.264 253 V C 0.294 176.317 176.094 -0.119 0.000 1.049 253 V CA -0.405 61.853 62.300 -0.071 0.000 0.932 253 V CB 0.279 32.063 31.823 -0.065 0.000 1.011 253 V HN 0.560 nan 8.190 nan 0.000 0.475 254 H N 3.506 122.491 119.070 -0.142 0.000 2.502 254 H HA 0.745 5.301 4.556 0.000 0.000 0.327 254 H C 0.036 175.176 175.328 -0.313 0.000 1.099 254 H CA -0.049 55.903 56.048 -0.161 0.000 1.323 254 H CB 2.073 31.777 29.762 -0.096 0.000 1.450 254 H HN 0.744 nan 8.280 nan 0.000 0.502 255 A N 1.686 124.262 122.820 -0.406 0.000 2.549 255 A HA 0.706 5.026 4.320 0.000 0.000 0.297 255 A C -1.404 175.796 177.584 -0.640 0.000 1.061 255 A CA -0.331 51.462 52.037 -0.405 0.000 0.690 255 A CB 1.708 20.598 19.000 -0.183 0.000 1.287 255 A HN 0.725 nan 8.150 nan 0.000 0.402 256 A N 1.073 123.582 122.820 -0.519 0.000 2.442 256 A HA 0.636 4.956 4.320 0.000 0.000 0.284 256 A C -1.308 176.018 177.584 -0.429 0.000 1.058 256 A CA -0.336 51.382 52.037 -0.532 0.000 0.738 256 A CB 1.088 19.729 19.000 -0.599 0.000 1.242 256 A HN 1.392 nan 8.150 nan 0.000 0.421 257 V N 3.599 123.145 119.914 -0.614 0.000 2.384 257 V HA 0.702 4.822 4.120 0.000 0.000 0.287 257 V C 0.109 175.982 176.094 -0.368 0.000 1.020 257 V CA -0.263 61.734 62.300 -0.506 0.000 0.850 257 V CB 1.196 32.676 31.823 -0.571 0.000 0.987 257 V HN 1.296 nan 8.190 nan 0.000 0.436 258 V N 2.176 121.996 119.914 -0.156 0.000 3.181 258 V HA 0.913 5.033 4.120 0.000 0.000 0.308 258 V C -0.549 175.508 176.094 -0.061 0.000 1.214 258 V CA -0.424 61.888 62.300 0.020 0.000 1.053 258 V CB 2.452 34.372 31.823 0.161 0.000 1.069 258 V HN 0.692 nan 8.190 nan 0.000 0.441 259 T N 0.365 114.913 114.554 -0.009 0.000 2.883 259 T HA 0.457 4.808 4.350 0.000 0.000 0.301 259 T C -0.700 174.019 174.700 0.032 0.000 1.158 259 T CA -0.465 61.593 62.100 -0.070 0.000 1.007 259 T CB 1.869 70.543 68.868 -0.323 0.000 1.186 259 T HN 1.118 nan 8.240 nan 0.000 0.499 260 E N 0.426 120.609 120.200 -0.028 0.000 2.708 260 E HA 0.233 4.583 4.350 0.000 0.000 0.260 260 E C 0.642 177.187 176.600 -0.092 0.000 0.937 260 E CA 0.515 56.902 56.400 -0.022 0.000 0.953 260 E CB 0.136 29.702 29.700 -0.223 0.000 0.915 260 E HN 0.713 nan 8.360 nan 0.000 0.487 261 G N 2.566 111.276 108.800 -0.150 0.000 3.019 261 G HA2 0.687 4.647 3.960 0.000 0.000 0.152 261 G HA3 0.687 4.647 3.960 0.000 0.000 0.152 261 G C -0.862 173.800 174.900 -0.397 0.000 1.320 261 G CA -0.019 44.775 45.100 -0.509 0.000 1.013 261 G HN 0.724 nan 8.290 nan 0.000 0.593 262 A N -1.423 121.127 122.820 -0.450 0.000 2.313 262 A HA 0.867 5.187 4.320 0.000 0.000 0.323 262 A C 0.360 177.913 177.584 -0.052 0.000 1.133 262 A CA 0.237 52.203 52.037 -0.119 0.000 0.847 262 A CB 1.048 20.074 19.000 0.044 0.000 1.308 262 A HN 1.591 nan 8.150 nan 0.000 0.475 263 A N -0.292 122.539 122.820 0.018 0.000 2.240 263 A HA 0.623 4.943 4.320 0.000 0.000 0.292 263 A C 0.165 177.771 177.584 0.037 0.000 1.121 263 A CA -0.338 51.726 52.037 0.045 0.000 0.851 263 A CB -0.152 18.886 19.000 0.064 0.000 1.167 263 A HN 1.089 nan 8.150 nan 0.000 0.503 264 V N -0.108 119.839 119.914 0.054 0.000 2.881 264 V HA 0.457 4.577 4.120 0.000 0.000 0.303 264 V C 1.807 177.925 176.094 0.040 0.000 1.070 264 V CA 1.086 63.413 62.300 0.046 0.000 1.074 264 V CB 0.449 32.311 31.823 0.066 0.000 1.012 264 V HN 1.873 nan 8.190 nan 0.000 0.482 265 G N 3.114 111.932 108.800 0.029 0.000 2.366 265 G HA2 -0.333 3.627 3.960 0.000 0.000 0.263 265 G HA3 -0.333 3.627 3.960 0.000 0.000 0.263 265 G C 0.617 175.529 174.900 0.021 0.000 0.986 265 G CA 0.827 45.938 45.100 0.020 0.000 0.632 265 G HN 1.283 nan 8.290 nan 0.000 0.555 266 S N 0.071 115.790 115.700 0.031 0.000 2.587 266 S HA 0.635 5.105 4.470 0.000 0.000 0.260 266 S C 1.739 176.358 174.600 0.031 0.000 1.353 266 S CA 0.547 58.767 58.200 0.033 0.000 0.995 266 S CB 1.459 64.686 63.200 0.045 0.000 0.912 266 S HN 1.643 nan 8.310 nan 0.000 0.568 267 A N 0.573 123.408 122.820 0.025 0.000 1.854 267 A HA -0.024 4.296 4.320 0.000 0.000 0.214 267 A C 2.005 179.604 177.584 0.025 0.000 1.192 267 A CA 1.329 53.374 52.037 0.015 0.000 0.611 267 A CB -1.255 17.747 19.000 0.003 0.000 0.832 267 A HN 0.995 nan 8.150 nan 0.000 0.442 268 E N 0.019 120.245 120.200 0.045 0.000 2.492 268 E HA -0.117 4.233 4.350 0.000 0.000 0.204 268 E C 1.763 178.474 176.600 0.186 0.000 1.073 268 E CA 0.550 56.992 56.400 0.070 0.000 0.887 268 E CB -0.200 29.576 29.700 0.127 0.000 0.813 268 E HN 0.586 nan 8.360 nan 0.000 0.562 269 A N 1.543 124.455 122.820 0.152 0.000 1.826 269 A HA -0.202 4.118 4.320 0.000 0.000 0.214 269 A C 1.887 179.562 177.584 0.152 0.000 1.212 269 A CA 1.289 53.435 52.037 0.183 0.000 0.605 269 A CB -0.601 18.450 19.000 0.085 0.000 0.861 269 A HN 0.296 nan 8.150 nan 0.000 0.447 270 N N 0.647 119.386 118.700 0.065 0.000 2.144 270 N HA -0.282 4.458 4.740 0.000 0.000 0.195 270 N C 1.866 177.387 175.510 0.017 0.000 1.006 270 N CA 1.799 54.869 53.050 0.034 0.000 0.880 270 N CB -0.534 37.954 38.487 0.001 0.000 1.018 270 N HN 0.527 nan 8.380 nan 0.000 0.443 271 A N 0.670 123.464 122.820 -0.043 0.000 1.877 271 A HA -0.103 4.217 4.320 0.000 0.000 0.216 271 A C 2.090 179.550 177.584 -0.207 0.000 1.186 271 A CA 1.180 53.113 52.037 -0.173 0.000 0.620 271 A CB -0.932 17.873 19.000 -0.326 0.000 0.822 271 A HN 0.227 nan 8.150 nan 0.000 0.443 272 F N 0.613 120.489 119.950 -0.123 0.000 2.146 272 F HA -0.122 4.405 4.527 0.000 0.000 0.298 272 F C 2.809 178.654 175.800 0.074 0.000 1.096 272 F CA 1.467 59.369 58.000 -0.164 0.000 1.275 272 F CB -0.376 38.448 39.000 -0.294 0.000 1.008 272 F HN 0.116 nan 8.300 nan 0.000 0.480 273 S N -0.207 115.629 115.700 0.225 0.000 2.400 273 S HA -0.147 4.323 4.470 0.000 0.000 0.232 273 S C 2.126 176.774 174.600 0.079 0.000 1.025 273 S CA 1.247 59.516 58.200 0.114 0.000 0.993 273 S CB -0.431 62.823 63.200 0.089 0.000 0.808 273 S HN 0.150 nan 8.310 nan 0.000 0.478 274 V N 1.004 120.978 119.914 0.100 0.000 2.725 274 V HA 0.083 4.203 4.120 0.000 0.000 0.247 274 V C 1.884 178.042 176.094 0.106 0.000 1.058 274 V CA 0.808 63.175 62.300 0.113 0.000 1.080 274 V CB -0.271 31.587 31.823 0.058 0.000 0.713 274 V HN 0.389 nan 8.190 nan 0.000 0.465 275 L N -0.106 121.174 121.223 0.095 0.000 2.478 275 L HA -0.018 4.322 4.340 0.000 0.000 0.223 275 L C 2.053 179.078 176.870 0.259 0.000 1.140 275 L CA 1.631 56.551 54.840 0.135 0.000 0.842 275 L CB -0.602 41.491 42.059 0.057 0.000 0.953 275 L HN 0.343 nan 8.230 nan 0.000 0.452 276 Q N -1.199 118.739 119.800 0.230 0.000 1.922 276 Q HA -0.184 4.156 4.340 0.000 0.000 0.201 276 Q C 1.914 177.939 176.000 0.043 0.000 0.979 276 Q CA 1.319 57.184 55.803 0.102 0.000 0.841 276 Q CB -0.191 28.502 28.738 -0.074 0.000 0.903 276 Q HN 0.563 nan 8.270 nan 0.000 0.431 277 H N -0.430 118.708 119.070 0.115 0.000 2.541 277 H HA -0.085 4.471 4.556 0.000 0.000 0.289 277 H C 1.986 177.358 175.328 0.073 0.000 1.054 277 H CA 1.038 57.136 56.048 0.083 0.000 1.250 277 H CB 0.056 29.859 29.762 0.069 0.000 1.369 277 H HN 0.136 nan 8.280 nan 0.000 0.578 278 V N 0.329 120.350 119.914 0.179 0.000 2.649 278 V HA -0.123 3.998 4.120 0.000 0.000 0.248 278 V C 2.386 178.541 176.094 0.102 0.000 1.054 278 V CA 0.897 63.269 62.300 0.120 0.000 1.073 278 V CB -0.109 31.769 31.823 0.091 0.000 0.699 278 V HN 0.230 nan 8.190 nan 0.000 0.463 279 L N -0.079 121.208 121.223 0.107 0.000 2.477 279 L HA 0.472 4.812 4.340 0.000 0.000 0.220 279 L C 0.953 177.884 176.870 0.101 0.000 1.106 279 L CA 0.887 55.778 54.840 0.085 0.000 0.851 279 L CB 0.069 42.171 42.059 0.072 0.000 0.994 279 L HN 0.468 nan 8.230 nan 0.000 0.462 280 G N 0.248 109.121 108.800 0.123 0.000 3.363 280 G HA2 0.192 4.152 3.960 0.000 0.000 0.685 280 G HA3 0.192 4.152 3.960 0.000 0.000 0.685 280 G C -0.612 174.367 174.900 0.131 0.000 1.199 280 G CA -0.518 44.671 45.100 0.147 0.000 0.946 280 G HN 0.189 nan 8.290 nan 0.000 0.558 281 A N 1.866 124.781 122.820 0.159 0.000 3.064 281 A HA 0.935 5.255 4.320 0.000 0.000 0.339 281 A C 1.194 178.855 177.584 0.128 0.000 1.078 281 A CA 0.760 52.872 52.037 0.125 0.000 0.869 281 A CB 0.145 19.215 19.000 0.118 0.000 1.067 281 A HN 2.831 nan 8.150 nan 0.000 0.480 282 G N 2.785 111.655 108.800 0.116 0.000 3.276 282 G HA2 -0.086 3.874 3.960 0.000 0.000 0.679 282 G HA3 -0.086 3.874 3.960 0.000 0.000 0.679 282 G C -1.713 173.250 174.900 0.105 0.000 0.911 282 G CA -0.452 44.709 45.100 0.101 0.000 0.797 282 G HN 0.680 nan 8.290 nan 0.000 0.503 283 P HA -0.036 nan 4.420 nan 0.000 0.270 283 P C 1.013 178.335 177.300 0.036 0.000 1.181 283 P CA 0.293 63.431 63.100 0.063 0.000 0.767 283 P CB 0.398 32.127 31.700 0.049 0.000 0.799 284 L N 1.042 122.273 121.223 0.014 0.000 2.858 284 L HA 0.308 4.648 4.340 0.000 0.000 0.251 284 L C 0.923 177.790 176.870 -0.006 0.000 1.149 284 L CA 0.014 54.858 54.840 0.007 0.000 0.955 284 L CB -0.106 41.954 42.059 0.002 0.000 1.289 284 L HN 0.349 nan 8.230 nan 0.000 0.542 285 I N -2.172 118.389 120.570 -0.015 0.000 2.439 285 I HA 0.361 4.531 4.170 0.000 0.000 0.283 285 I C -0.072 176.032 176.117 -0.023 0.000 1.023 285 I CA -0.826 60.461 61.300 -0.022 0.000 1.100 285 I CB 1.509 39.489 38.000 -0.034 0.000 1.238 285 I HN -0.035 nan 8.210 nan 0.000 0.445 286 K N 6.611 127.002 120.400 -0.015 0.000 2.477 286 K HA -0.032 4.288 4.320 0.000 0.000 0.275 286 K C 0.297 176.884 176.600 -0.021 0.000 1.054 286 K CA 0.612 56.892 56.287 -0.013 0.000 1.135 286 K CB 0.234 32.729 32.500 -0.009 0.000 0.854 286 K HN 0.815 nan 8.250 nan 0.000 0.484 287 R N 0.863 121.350 120.500 -0.022 0.000 3.651 287 R HA -0.180 4.160 4.340 0.000 0.000 0.292 287 R C 0.584 176.852 176.300 -0.052 0.000 1.161 287 R CA 0.493 56.575 56.100 -0.030 0.000 0.787 287 R CB -2.305 27.981 30.300 -0.024 0.000 1.249 287 R HN 0.884 nan 8.270 nan 0.000 0.476 288 G N -0.583 108.179 108.800 -0.065 0.000 2.611 288 G HA2 0.226 4.186 3.960 0.000 0.000 0.273 288 G HA3 0.226 4.186 3.960 0.000 0.000 0.273 288 G C 0.599 175.385 174.900 -0.189 0.000 1.305 288 G CA 0.303 45.340 45.100 -0.104 0.000 1.010 288 G HN 0.140 nan 8.290 nan 0.000 0.509 289 S N -1.897 113.657 115.700 -0.244 0.000 2.632 289 S HA 0.205 4.675 4.470 0.000 0.000 0.237 289 S C 0.810 175.081 174.600 -0.548 0.000 1.037 289 S CA 0.870 58.836 58.200 -0.389 0.000 1.009 289 S CB -0.179 62.885 63.200 -0.226 0.000 0.974 289 S HN 1.023 nan 8.310 nan 0.000 0.544 290 S N 1.043 116.533 115.700 -0.349 0.000 3.275 290 S HA -0.115 4.355 4.470 0.000 0.000 0.385 290 S C 0.882 175.378 174.600 -0.172 0.000 0.887 290 S CA 0.417 58.474 58.200 -0.238 0.000 1.346 290 S CB -1.595 61.476 63.200 -0.216 0.000 0.955 290 S HN 0.441 nan 8.310 nan 0.000 0.587 291 V N 1.604 121.456 119.914 -0.103 0.000 2.488 291 V HA -0.118 4.003 4.120 0.000 0.000 0.246 291 V C 2.275 178.363 176.094 -0.011 0.000 1.046 291 V CA 2.062 64.329 62.300 -0.054 0.000 1.053 291 V CB -0.708 31.089 31.823 -0.044 0.000 0.679 291 V HN 0.798 nan 8.190 nan 0.000 0.458 292 T N -0.095 114.456 114.554 -0.005 0.000 3.139 292 T HA -0.066 4.284 4.350 0.000 0.000 0.267 292 T C 0.945 175.675 174.700 0.050 0.000 1.164 292 T CA 1.004 63.115 62.100 0.019 0.000 1.075 292 T CB -0.242 68.635 68.868 0.015 0.000 0.904 292 T HN 0.361 nan 8.240 nan 0.000 0.540 293 S N 1.196 116.933 115.700 0.061 0.000 2.474 293 S HA 0.262 4.732 4.470 0.000 0.000 0.320 293 S C 1.318 175.989 174.600 0.119 0.000 1.067 293 S CA -0.931 57.339 58.200 0.116 0.000 1.127 293 S CB 0.255 63.568 63.200 0.188 0.000 0.971 293 S HN 0.047 nan 8.310 nan 0.000 0.472 294 K N 3.114 123.568 120.400 0.089 0.000 1.987 294 K HA -0.129 4.191 4.320 0.000 0.000 0.216 294 K C 1.816 178.461 176.600 0.075 0.000 1.051 294 K CA 1.138 57.465 56.287 0.066 0.000 0.942 294 K CB -0.794 31.732 32.500 0.045 0.000 0.722 294 K HN 0.579 nan 8.250 nan 0.000 0.444 295 L N 0.754 122.017 121.223 0.066 0.000 2.021 295 L HA -0.242 4.098 4.340 0.000 0.000 0.215 295 L C 2.407 179.338 176.870 0.102 0.000 1.074 295 L CA 1.734 56.592 54.840 0.029 0.000 0.760 295 L CB -0.948 41.111 42.059 0.001 0.000 0.889 295 L HN 0.183 nan 8.230 nan 0.000 0.433 296 Y N 0.098 120.440 120.300 0.071 0.000 2.049 296 Y HA -0.311 4.239 4.550 0.000 0.000 0.277 296 Y C 2.744 178.735 175.900 0.152 0.000 1.143 296 Y CA 2.104 60.296 58.100 0.153 0.000 1.115 296 Y CB -0.634 37.887 38.460 0.102 0.000 0.975 296 Y HN 0.315 nan 8.280 nan 0.000 0.487 297 Q N -0.395 119.610 119.800 0.343 0.000 2.133 297 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 297 Q C 2.527 178.606 176.000 0.132 0.000 0.991 297 Q CA 1.578 57.494 55.803 0.189 0.000 0.867 297 Q CB -1.273 27.517 28.738 0.088 0.000 0.911 297 Q HN 0.658 nan 8.270 nan 0.000 0.417 298 G N 0.104 108.954 108.800 0.083 0.000 2.418 298 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 298 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 298 G C 1.611 176.479 174.900 -0.052 0.000 1.158 298 G CA 1.076 46.178 45.100 0.003 0.000 0.771 298 G HN 0.300 nan 8.290 nan 0.000 0.545 299 V N 1.435 121.303 119.914 -0.076 0.000 2.453 299 V HA -0.051 4.069 4.120 0.000 0.000 0.247 299 V C 3.281 179.184 176.094 -0.319 0.000 1.048 299 V CA 1.739 63.852 62.300 -0.312 0.000 1.049 299 V CB -0.839 30.640 31.823 -0.573 0.000 0.672 299 V HN 0.464 nan 8.190 nan 0.000 0.457 300 A N 0.524 123.366 122.820 0.036 0.000 1.883 300 A HA -0.249 4.071 4.320 0.000 0.000 0.217 300 A C 2.152 179.755 177.584 0.032 0.000 1.186 300 A CA 1.935 54.083 52.037 0.183 0.000 0.624 300 A CB -0.494 18.710 19.000 0.341 0.000 0.822 300 A HN 0.577 nan 8.150 nan 0.000 0.444 301 K N -0.364 120.042 120.400 0.011 0.000 2.574 301 K HA 0.138 4.459 4.320 0.000 0.000 0.193 301 K C 1.449 178.015 176.600 -0.057 0.000 1.035 301 K CA 0.563 56.840 56.287 -0.016 0.000 0.982 301 K CB -0.156 32.338 32.500 -0.010 0.000 0.795 301 K HN 0.491 nan 8.250 nan 0.000 0.491 302 A N 0.321 123.078 122.820 -0.106 0.000 1.997 302 A HA 0.061 4.381 4.320 0.000 0.000 0.198 302 A C 1.084 178.567 177.584 -0.168 0.000 1.449 302 A CA 0.293 52.249 52.037 -0.135 0.000 0.908 302 A CB 0.478 19.378 19.000 -0.166 0.000 0.984 302 A HN 0.172 nan 8.150 nan 0.000 0.487 303 T N -0.916 113.500 114.554 -0.230 0.000 2.944 303 T HA 0.443 4.793 4.350 0.000 0.000 0.284 303 T C 1.317 175.906 174.700 -0.185 0.000 1.010 303 T CA 0.476 62.413 62.100 -0.270 0.000 1.025 303 T CB 1.449 70.115 68.868 -0.337 0.000 1.079 303 T HN 0.409 nan 8.240 nan 0.000 0.516 304 T N 0.418 114.815 114.554 -0.263 0.000 3.046 304 T HA 0.245 4.595 4.350 0.000 0.000 0.242 304 T C 0.829 175.509 174.700 -0.034 0.000 1.018 304 T CA -0.168 61.851 62.100 -0.134 0.000 1.131 304 T CB 0.052 68.827 68.868 -0.156 0.000 0.904 304 T HN 0.460 nan 8.240 nan 0.000 0.459 305 Q N 1.977 121.745 119.800 -0.052 0.000 2.316 305 Q HA 0.430 4.770 4.340 0.000 0.000 0.215 305 Q C -2.393 173.736 176.000 0.214 0.000 1.020 305 Q CA -1.979 53.894 55.803 0.116 0.000 0.970 305 Q CB -0.266 28.622 28.738 0.249 0.000 1.187 305 Q HN 0.235 nan 8.270 nan 0.000 0.546 306 P HA 0.093 nan 4.420 nan 0.000 0.269 306 P C -0.829 176.630 177.300 0.265 0.000 1.217 306 P CA 0.301 63.497 63.100 0.161 0.000 0.783 306 P CB 0.321 32.069 31.700 0.080 0.000 0.898 307 F N -1.553 118.402 119.950 0.008 0.000 3.548 307 F HA 0.637 5.164 4.527 0.000 0.000 0.326 307 F C -2.389 173.349 175.800 -0.104 0.000 1.036 307 F CA -0.969 57.002 58.000 -0.049 0.000 0.820 307 F CB 0.817 39.777 39.000 -0.068 0.000 1.590 307 F HN 0.286 nan 8.300 nan 0.000 0.460 308 D N 0.588 120.915 120.400 -0.123 0.000 2.706 308 D HA 0.707 5.347 4.640 0.000 0.000 0.227 308 D C -1.828 174.476 176.300 0.008 0.000 1.233 308 D CA 0.253 54.044 54.000 -0.349 0.000 0.768 308 D CB 2.258 42.916 40.800 -0.236 0.000 1.490 308 D HN 1.292 nan 8.370 nan 0.000 0.458 309 A N 1.381 124.122 122.820 -0.132 0.000 2.547 309 A HA 0.801 5.121 4.320 0.000 0.000 0.297 309 A C -1.059 176.513 177.584 -0.020 0.000 1.056 309 A CA -0.462 51.576 52.037 0.003 0.000 0.688 309 A CB 1.801 20.791 19.000 -0.017 0.000 1.282 309 A HN 0.399 nan 8.150 nan 0.000 0.400 310 S N -0.641 115.112 115.700 0.088 0.000 2.776 310 S HA 0.819 5.289 4.470 0.000 0.000 0.292 310 S C -0.441 174.233 174.600 0.123 0.000 1.187 310 S CA 0.028 58.279 58.200 0.086 0.000 0.834 310 S CB 1.756 64.992 63.200 0.059 0.000 1.199 310 S HN 1.897 nan 8.310 nan 0.000 0.514 311 A N 1.361 124.220 122.820 0.064 0.000 2.294 311 A HA 0.639 4.959 4.320 0.000 0.000 0.316 311 A C -0.931 176.629 177.584 -0.041 0.000 1.359 311 A CA -0.201 51.816 52.037 -0.033 0.000 0.956 311 A CB -0.618 18.346 19.000 -0.059 0.000 1.155 311 A HN 0.549 nan 8.150 nan 0.000 0.544 312 F N 3.441 123.236 119.950 -0.259 0.000 2.420 312 F HA 0.529 5.056 4.527 0.000 0.000 0.352 312 F C 0.003 175.595 175.800 -0.347 0.000 1.108 312 F CA -0.621 57.252 58.000 -0.212 0.000 1.162 312 F CB 0.818 39.760 39.000 -0.096 0.000 1.118 312 F HN 0.581 nan 8.300 nan 0.000 0.510 313 N N 4.939 123.232 118.700 -0.679 0.000 2.519 313 N HA 0.497 5.237 4.740 0.000 0.000 0.291 313 N C -2.208 172.951 175.510 -0.584 0.000 1.107 313 N CA -0.456 52.290 53.050 -0.507 0.000 0.904 313 N CB 1.624 40.051 38.487 -0.101 0.000 1.500 313 N HN 0.265 nan 8.380 nan 0.000 0.510 314 V N 2.848 122.373 119.914 -0.648 0.000 2.448 314 V HA 0.568 4.688 4.120 0.000 0.000 0.295 314 V C -0.609 175.180 176.094 -0.509 0.000 1.025 314 V CA -0.967 60.963 62.300 -0.615 0.000 0.859 314 V CB 1.677 33.049 31.823 -0.751 0.000 0.988 314 V HN 0.620 nan 8.190 nan 0.000 0.431 315 N N 3.910 122.357 118.700 -0.422 0.000 2.511 315 N HA 0.473 5.213 4.740 0.000 0.000 0.249 315 N C -1.180 174.235 175.510 -0.158 0.000 0.971 315 N CA -0.186 52.721 53.050 -0.238 0.000 0.938 315 N CB 1.445 39.874 38.487 -0.096 0.000 1.131 315 N HN 0.672 nan 8.380 nan 0.000 0.505 316 Y N -0.055 120.261 120.300 0.026 0.000 2.496 316 Y HA 0.098 4.649 4.550 0.000 0.000 0.331 316 Y C 2.051 177.976 175.900 0.042 0.000 1.140 316 Y CA -0.924 57.200 58.100 0.039 0.000 1.166 316 Y CB 1.417 39.900 38.460 0.038 0.000 1.249 316 Y HN 0.474 nan 8.280 nan 0.000 0.479 317 S N 0.362 116.202 115.700 0.234 0.000 2.404 317 S HA -0.324 4.146 4.470 0.000 0.000 0.230 317 S C 0.839 175.509 174.600 0.117 0.000 1.046 317 S CA 2.211 60.493 58.200 0.137 0.000 1.135 317 S CB -0.762 62.500 63.200 0.103 0.000 1.056 317 S HN 0.865 nan 8.310 nan 0.000 0.426 318 D N -0.132 120.335 120.400 0.112 0.000 2.491 318 D HA 0.591 5.231 4.640 0.000 0.000 0.228 318 D C 0.212 176.599 176.300 0.146 0.000 1.183 318 D CA -0.063 53.999 54.000 0.103 0.000 0.827 318 D CB 0.499 41.342 40.800 0.071 0.000 0.989 318 D HN 0.339 nan 8.370 nan 0.000 0.494 319 S N -2.182 113.631 115.700 0.188 0.000 2.627 319 S HA 0.700 5.170 4.470 0.000 0.000 0.270 319 S C -1.360 173.369 174.600 0.215 0.000 1.147 319 S CA -0.422 57.914 58.200 0.226 0.000 0.944 319 S CB 0.725 64.146 63.200 0.368 0.000 1.201 319 S HN 0.672 nan 8.310 nan 0.000 0.479 320 G N 0.104 109.023 108.800 0.198 0.000 2.506 320 G HA2 0.584 4.544 3.960 0.000 0.000 0.292 320 G HA3 0.584 4.544 3.960 0.000 0.000 0.292 320 G C -2.384 172.531 174.900 0.026 0.000 1.425 320 G CA -0.547 44.574 45.100 0.034 0.000 0.788 320 G HN 0.719 nan 8.290 nan 0.000 0.490 321 L N -0.468 120.686 121.223 -0.115 0.000 2.333 321 L HA 0.905 5.245 4.340 0.000 0.000 0.263 321 L C -1.306 175.520 176.870 -0.074 0.000 1.014 321 L CA -0.996 53.815 54.840 -0.048 0.000 0.820 321 L CB 2.638 44.696 42.059 -0.002 0.000 1.352 321 L HN 0.647 nan 8.230 nan 0.000 0.421 322 F N 0.214 120.105 119.950 -0.099 0.000 2.690 322 F HA 0.658 5.185 4.527 0.000 0.000 0.311 322 F C -0.273 175.696 175.800 0.281 0.000 1.111 322 F CA 0.322 58.306 58.000 -0.027 0.000 1.003 322 F CB 1.916 40.796 39.000 -0.201 0.000 1.283 322 F HN 0.572 nan 8.300 nan 0.000 0.442 323 G N 2.691 111.384 108.800 -0.178 0.000 2.368 323 G HA2 0.357 4.317 3.960 0.000 0.000 0.269 323 G HA3 0.357 4.317 3.960 0.000 0.000 0.269 323 G C -1.942 172.915 174.900 -0.071 0.000 1.291 323 G CA -0.171 45.002 45.100 0.120 0.000 0.903 323 G HN 1.102 nan 8.290 nan 0.000 0.483 324 F N -1.312 118.671 119.950 0.055 0.000 2.631 324 F HA 0.931 5.458 4.527 0.000 0.000 0.350 324 F C -0.715 175.127 175.800 0.069 0.000 1.080 324 F CA -2.119 55.896 58.000 0.025 0.000 1.026 324 F CB 1.579 40.567 39.000 -0.021 0.000 1.347 324 F HN 0.678 nan 8.300 nan 0.000 0.501 325 Y N 0.375 120.848 120.300 0.289 0.000 2.433 325 Y HA 0.526 5.076 4.550 0.000 0.000 0.337 325 Y C -1.096 174.893 175.900 0.149 0.000 1.026 325 Y CA -0.677 57.489 58.100 0.110 0.000 1.037 325 Y CB 1.915 40.344 38.460 -0.050 0.000 1.245 325 Y HN 0.997 nan 8.280 nan 0.000 0.443 326 T N 4.761 119.468 114.554 0.255 0.000 2.861 326 T HA 0.686 5.036 4.350 0.000 0.000 0.287 326 T C -1.051 173.690 174.700 0.068 0.000 1.003 326 T CA -0.662 61.542 62.100 0.173 0.000 0.977 326 T CB 1.248 70.152 68.868 0.059 0.000 0.996 326 T HN 0.513 nan 8.240 nan 0.000 0.448 327 I N 3.554 124.151 120.570 0.045 0.000 2.382 327 I HA 0.560 4.730 4.170 0.000 0.000 0.286 327 I C 0.067 176.167 176.117 -0.029 0.000 1.002 327 I CA -0.595 60.609 61.300 -0.160 0.000 1.135 327 I CB 1.621 39.500 38.000 -0.203 0.000 1.288 327 I HN 0.991 nan 8.210 nan 0.000 0.448 328 S N 4.178 119.846 115.700 -0.053 0.000 2.625 328 S HA 0.487 4.957 4.470 0.000 0.000 0.271 328 S C -0.953 173.661 174.600 0.023 0.000 1.161 328 S CA -1.144 57.082 58.200 0.044 0.000 0.820 328 S CB 1.705 64.925 63.200 0.032 0.000 1.137 328 S HN 0.539 nan 8.310 nan 0.000 0.470 329 Q N 0.143 119.985 119.800 0.071 0.000 2.454 329 Q HA 0.395 4.735 4.340 0.000 0.000 0.247 329 Q C 1.549 177.534 176.000 -0.025 0.000 1.028 329 Q CA 0.106 55.927 55.803 0.029 0.000 0.910 329 Q CB 0.522 29.282 28.738 0.036 0.000 1.276 329 Q HN 0.904 nan 8.270 nan 0.000 0.489 330 A N 1.615 124.412 122.820 -0.038 0.000 1.940 330 A HA -0.220 4.101 4.320 0.000 0.000 0.219 330 A C 1.978 179.510 177.584 -0.088 0.000 1.176 330 A CA 2.114 54.122 52.037 -0.049 0.000 0.631 330 A CB -0.696 18.287 19.000 -0.028 0.000 0.814 330 A HN 0.830 nan 8.150 nan 0.000 0.446 331 A N -1.608 121.107 122.820 -0.175 0.000 1.903 331 A HA -0.026 4.294 4.320 0.000 0.000 0.213 331 A C 1.667 179.130 177.584 -0.201 0.000 1.185 331 A CA 1.050 52.944 52.037 -0.238 0.000 0.628 331 A CB -0.570 18.202 19.000 -0.380 0.000 0.830 331 A HN 0.591 nan 8.150 nan 0.000 0.446 332 H N -0.190 118.868 119.070 -0.019 0.000 2.592 332 H HA 0.446 5.002 4.556 0.000 0.000 0.291 332 H C 1.799 177.089 175.328 -0.062 0.000 1.052 332 H CA 0.348 56.373 56.048 -0.040 0.000 1.175 332 H CB -0.422 29.317 29.762 -0.037 0.000 1.378 332 H HN 0.522 nan 8.280 nan 0.000 0.576 333 A N 0.530 123.360 122.820 0.017 0.000 1.929 333 A HA 0.004 4.324 4.320 0.000 0.000 0.216 333 A C 2.647 180.217 177.584 -0.025 0.000 1.176 333 A CA 1.137 53.163 52.037 -0.019 0.000 0.628 333 A CB -0.742 18.235 19.000 -0.039 0.000 0.816 333 A HN 0.454 nan 8.150 nan 0.000 0.444 334 G N 0.931 109.725 108.800 -0.010 0.000 2.604 334 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 334 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 334 G C 1.413 176.299 174.900 -0.023 0.000 1.265 334 G CA 1.239 46.334 45.100 -0.008 0.000 0.804 334 G HN 0.756 nan 8.290 nan 0.000 0.579 335 E N 0.166 120.355 120.200 -0.019 0.000 2.130 335 E HA -0.160 4.190 4.350 0.000 0.000 0.196 335 E C 2.432 178.960 176.600 -0.120 0.000 0.998 335 E CA 1.598 57.964 56.400 -0.057 0.000 0.806 335 E CB -0.565 29.105 29.700 -0.051 0.000 0.738 335 E HN 0.287 nan 8.360 nan 0.000 0.459 336 V N 1.574 121.404 119.914 -0.140 0.000 2.307 336 V HA -0.226 3.894 4.120 0.000 0.000 0.245 336 V C 2.442 178.403 176.094 -0.222 0.000 1.045 336 V CA 1.712 63.867 62.300 -0.242 0.000 1.024 336 V CB -0.385 31.294 31.823 -0.240 0.000 0.651 336 V HN 0.299 nan 8.190 nan 0.000 0.449 337 I N -0.800 119.692 120.570 -0.129 0.000 2.252 337 I HA -0.196 3.974 4.170 0.000 0.000 0.245 337 I C 2.766 178.819 176.117 -0.106 0.000 1.102 337 I CA 1.429 62.675 61.300 -0.090 0.000 1.385 337 I CB -0.451 37.566 38.000 0.028 0.000 1.064 337 I HN 0.174 nan 8.210 nan 0.000 0.414 338 R N 0.849 121.310 120.500 -0.065 0.000 2.070 338 R HA -0.130 4.210 4.340 0.000 0.000 0.233 338 R C 2.470 178.711 176.300 -0.098 0.000 1.137 338 R CA 1.593 57.668 56.100 -0.043 0.000 0.945 338 R CB -0.465 29.822 30.300 -0.022 0.000 0.845 338 R HN 0.351 nan 8.270 nan 0.000 0.430 339 A N 0.895 123.633 122.820 -0.137 0.000 2.024 339 A HA -0.147 4.173 4.320 0.000 0.000 0.220 339 A C 2.235 179.688 177.584 -0.219 0.000 1.164 339 A CA 1.750 53.693 52.037 -0.158 0.000 0.643 339 A CB -0.491 18.401 19.000 -0.181 0.000 0.806 339 A HN 0.452 nan 8.150 nan 0.000 0.451 340 A N -1.561 121.056 122.820 -0.338 0.000 2.014 340 A HA 0.035 4.355 4.320 0.000 0.000 0.218 340 A C 2.119 179.387 177.584 -0.527 0.000 1.163 340 A CA 1.568 53.266 52.037 -0.566 0.000 0.652 340 A CB -0.342 18.065 19.000 -0.988 0.000 0.808 340 A HN 0.434 nan 8.150 nan 0.000 0.449 341 M N 0.118 119.556 119.600 -0.270 0.000 2.155 341 M HA -0.042 4.438 4.480 0.000 0.000 0.258 341 M C 1.688 177.982 176.300 -0.009 0.000 1.092 341 M CA 1.096 56.386 55.300 -0.018 0.000 1.153 341 M CB -1.441 31.233 32.600 0.125 0.000 1.316 341 M HN 0.414 nan 8.290 nan 0.000 0.431 342 N N 0.611 119.299 118.700 -0.020 0.000 2.132 342 N HA -0.256 4.484 4.740 0.000 0.000 0.191 342 N C 1.602 177.097 175.510 -0.025 0.000 1.015 342 N CA 1.397 54.442 53.050 -0.009 0.000 0.864 342 N CB -0.578 37.897 38.487 -0.021 0.000 1.006 342 N HN 0.389 nan 8.380 nan 0.000 0.430 343 Q N 0.472 120.235 119.800 -0.063 0.000 2.437 343 Q HA 0.058 4.398 4.340 0.000 0.000 0.210 343 Q C 1.623 177.591 176.000 -0.052 0.000 0.972 343 Q CA 0.651 56.417 55.803 -0.061 0.000 0.903 343 Q CB -0.066 28.617 28.738 -0.093 0.000 0.967 343 Q HN 0.307 nan 8.270 nan 0.000 0.486 344 L N -0.919 120.270 121.223 -0.056 0.000 2.408 344 L HA 0.175 4.515 4.340 0.000 0.000 0.215 344 L C 1.603 178.469 176.870 -0.006 0.000 1.081 344 L CA 0.933 55.736 54.840 -0.063 0.000 0.840 344 L CB 0.042 42.010 42.059 -0.152 0.000 1.002 344 L HN -0.021 nan 8.230 nan 0.000 0.468 345 K N -0.545 119.874 120.400 0.032 0.000 2.044 345 K HA 0.055 4.375 4.320 0.000 0.000 0.204 345 K C 1.978 178.597 176.600 0.031 0.000 1.049 345 K CA 1.076 57.398 56.287 0.059 0.000 0.945 345 K CB -0.238 32.304 32.500 0.069 0.000 0.724 345 K HN 0.308 nan 8.250 nan 0.000 0.440 346 A N 1.416 124.245 122.820 0.015 0.000 2.076 346 A HA -0.124 4.197 4.320 0.000 0.000 0.220 346 A C 2.128 179.716 177.584 0.006 0.000 1.160 346 A CA 1.878 53.920 52.037 0.008 0.000 0.653 346 A CB -0.419 18.581 19.000 -0.000 0.000 0.801 346 A HN 0.345 nan 8.150 nan 0.000 0.455 347 A N -1.388 121.436 122.820 0.006 0.000 2.195 347 A HA 0.562 4.882 4.320 0.000 0.000 0.210 347 A C 2.017 179.604 177.584 0.005 0.000 1.165 347 A CA 1.030 53.070 52.037 0.005 0.000 0.806 347 A CB -0.312 18.692 19.000 0.006 0.000 0.847 347 A HN 0.863 nan 8.150 nan 0.000 0.482 348 A N -0.727 122.102 122.820 0.015 0.000 2.147 348 A HA 0.156 4.476 4.320 0.000 0.000 0.211 348 A C 1.082 178.674 177.584 0.012 0.000 1.160 348 A CA 0.226 52.274 52.037 0.019 0.000 0.781 348 A CB -0.033 18.999 19.000 0.054 0.000 0.842 348 A HN 0.505 nan 8.150 nan 0.000 0.475 349 Q N -0.530 119.277 119.800 0.011 0.000 2.842 349 Q HA 0.419 4.759 4.340 0.000 0.000 0.323 349 Q C 0.722 176.723 176.000 0.002 0.000 1.111 349 Q CA -0.064 55.743 55.803 0.007 0.000 1.047 349 Q CB 0.430 29.175 28.738 0.011 0.000 1.280 349 Q HN 0.610 nan 8.270 nan 0.000 0.475 350 G N 0.891 109.689 108.800 -0.003 0.000 2.205 350 G HA2 -0.361 3.599 3.960 0.000 0.000 0.269 350 G HA3 -0.361 3.599 3.960 0.000 0.000 0.269 350 G C 0.759 175.656 174.900 -0.004 0.000 0.977 350 G CA 0.268 45.365 45.100 -0.006 0.000 0.652 350 G HN 0.677 nan 8.290 nan 0.000 0.539 351 G N -0.667 108.132 108.800 -0.001 0.000 3.229 351 G HA2 0.376 4.336 3.960 0.000 0.000 0.214 351 G HA3 0.376 4.336 3.960 0.000 0.000 0.214 351 G C 0.233 175.134 174.900 0.002 0.000 1.256 351 G CA 0.723 45.824 45.100 0.001 0.000 1.042 351 G HN 0.994 nan 8.290 nan 0.000 0.497 352 V N 0.868 120.782 119.914 -0.001 0.000 2.376 352 V HA 0.256 4.376 4.120 0.000 0.000 0.287 352 V C 0.405 176.498 176.094 -0.001 0.000 1.015 352 V CA -0.779 61.521 62.300 0.001 0.000 0.834 352 V CB 1.276 33.097 31.823 -0.004 0.000 1.001 352 V HN 0.142 nan 8.190 nan 0.000 0.428 353 T N 3.012 117.568 114.554 0.002 0.000 2.900 353 T HA 0.041 4.391 4.350 0.000 0.000 0.307 353 T C 1.186 175.886 174.700 -0.001 0.000 1.065 353 T CA 0.050 62.150 62.100 0.001 0.000 1.105 353 T CB 1.003 69.873 68.868 0.003 0.000 0.979 353 T HN 0.847 nan 8.240 nan 0.000 0.544 354 E N 0.722 120.920 120.200 -0.003 0.000 2.418 354 E HA -0.080 4.271 4.350 0.000 0.000 0.197 354 E C 1.843 178.442 176.600 -0.002 0.000 1.026 354 E CA 0.968 57.365 56.400 -0.004 0.000 0.862 354 E CB 0.080 29.777 29.700 -0.006 0.000 0.799 354 E HN 0.762 nan 8.360 nan 0.000 0.518 355 E N -0.308 119.893 120.200 0.000 0.000 2.099 355 E HA -0.112 4.238 4.350 0.000 0.000 0.191 355 E C 1.029 177.632 176.600 0.006 0.000 0.962 355 E CA 0.738 57.139 56.400 0.002 0.000 0.826 355 E CB 0.056 29.756 29.700 0.001 0.000 0.788 355 E HN 0.197 nan 8.360 nan 0.000 0.461 356 D N 0.666 121.071 120.400 0.009 0.000 2.172 356 D HA -0.167 4.473 4.640 0.000 0.000 0.196 356 D C 1.986 178.299 176.300 0.023 0.000 0.999 356 D CA 1.029 55.040 54.000 0.018 0.000 0.856 356 D CB -0.071 40.742 40.800 0.021 0.000 0.934 356 D HN 0.138 nan 8.370 nan 0.000 0.453 357 V N 1.176 121.099 119.914 0.015 0.000 2.667 357 V HA -0.172 3.948 4.120 0.000 0.000 0.252 357 V C 2.662 178.764 176.094 0.013 0.000 1.065 357 V CA 1.954 64.263 62.300 0.015 0.000 1.083 357 V CB -0.719 31.106 31.823 0.003 0.000 0.692 357 V HN 0.381 nan 8.190 nan 0.000 0.468 358 T N -2.130 112.428 114.554 0.007 0.000 2.896 358 T HA -0.097 4.253 4.350 0.000 0.000 0.263 358 T C 1.820 176.521 174.700 0.001 0.000 1.050 358 T CA 0.857 62.958 62.100 0.002 0.000 1.140 358 T CB -0.158 68.709 68.868 -0.001 0.000 0.877 358 T HN 0.411 nan 8.240 nan 0.000 0.457 359 K N 1.499 121.901 120.400 0.004 0.000 2.062 359 K HA 0.259 4.579 4.320 0.000 0.000 0.205 359 K C 2.783 179.378 176.600 -0.007 0.000 1.051 359 K CA 1.042 57.327 56.287 -0.003 0.000 0.941 359 K CB -0.416 32.085 32.500 0.002 0.000 0.719 359 K HN 0.400 nan 8.250 nan 0.000 0.440 360 A N 1.870 124.703 122.820 0.021 0.000 2.019 360 A HA -0.181 4.139 4.320 0.000 0.000 0.219 360 A C 1.799 179.403 177.584 0.034 0.000 1.164 360 A CA 1.424 53.494 52.037 0.055 0.000 0.644 360 A CB -0.258 18.812 19.000 0.116 0.000 0.805 360 A HN 0.193 nan 8.150 nan 0.000 0.449 361 K N -0.338 120.074 120.400 0.020 0.000 2.217 361 K HA -0.062 4.258 4.320 0.000 0.000 0.202 361 K C 1.391 177.982 176.600 -0.014 0.000 1.051 361 K CA 1.137 57.433 56.287 0.014 0.000 0.952 361 K CB -0.090 32.414 32.500 0.007 0.000 0.736 361 K HN 0.479 nan 8.250 nan 0.000 0.453 362 N N 1.060 119.740 118.700 -0.033 0.000 2.197 362 N HA -0.099 4.641 4.740 0.000 0.000 0.184 362 N C 1.718 177.177 175.510 -0.085 0.000 1.030 362 N CA 0.918 53.944 53.050 -0.040 0.000 0.851 362 N CB -0.218 38.251 38.487 -0.031 0.000 1.003 362 N HN 0.206 nan 8.380 nan 0.000 0.430 363 Q N 0.434 120.143 119.800 -0.152 0.000 2.217 363 Q HA -0.148 4.193 4.340 0.000 0.000 0.209 363 Q C 1.857 177.614 176.000 -0.405 0.000 0.988 363 Q CA 1.068 56.700 55.803 -0.284 0.000 0.878 363 Q CB -0.118 28.388 28.738 -0.387 0.000 0.909 363 Q HN 0.173 nan 8.270 nan 0.000 0.424 364 L N 0.773 121.790 121.223 -0.343 0.000 2.131 364 L HA -0.104 4.237 4.340 0.000 0.000 0.206 364 L C 1.658 178.559 176.870 0.052 0.000 1.087 364 L CA 1.744 56.542 54.840 -0.071 0.000 0.767 364 L CB -0.109 42.053 42.059 0.171 0.000 0.917 364 L HN -0.028 nan 8.230 nan 0.000 0.441 365 K N -0.662 119.751 120.400 0.022 0.000 2.097 365 K HA -0.022 4.299 4.320 0.000 0.000 0.205 365 K C 2.052 178.725 176.600 0.121 0.000 1.050 365 K CA 1.073 57.403 56.287 0.071 0.000 0.938 365 K CB -0.284 32.235 32.500 0.032 0.000 0.718 365 K HN 0.409 nan 8.250 nan 0.000 0.442 366 A N 1.197 124.043 122.820 0.043 0.000 1.828 366 A HA -0.175 4.145 4.320 0.000 0.000 0.215 366 A C 2.294 179.907 177.584 0.049 0.000 1.203 366 A CA 2.124 54.179 52.037 0.030 0.000 0.614 366 A CB -1.279 17.711 19.000 -0.017 0.000 0.844 366 A HN 0.209 nan 8.150 nan 0.000 0.445 367 T N -1.281 113.295 114.554 0.037 0.000 2.620 367 T HA -0.282 4.068 4.350 0.000 0.000 0.267 367 T C 1.742 176.500 174.700 0.098 0.000 1.044 367 T CA 2.288 64.431 62.100 0.071 0.000 1.161 367 T CB -0.573 68.368 68.868 0.122 0.000 0.862 367 T HN 0.583 nan 8.240 nan 0.000 0.438 368 Y N 1.431 121.752 120.300 0.035 0.000 2.070 368 Y HA -0.116 4.434 4.550 0.000 0.000 0.280 368 Y C 2.147 178.060 175.900 0.021 0.000 1.148 368 Y CA 1.325 59.444 58.100 0.032 0.000 1.125 368 Y CB -0.660 37.818 38.460 0.031 0.000 0.975 368 Y HN 0.140 nan 8.280 nan 0.000 0.492 369 L N -0.236 121.001 121.223 0.023 0.000 2.129 369 L HA -0.302 4.038 4.340 0.000 0.000 0.212 369 L C 2.427 179.224 176.870 -0.123 0.000 1.087 369 L CA 1.794 56.588 54.840 -0.076 0.000 0.757 369 L CB -0.415 41.694 42.059 0.084 0.000 0.896 369 L HN 0.454 nan 8.230 nan 0.000 0.434 370 M N -1.429 118.125 119.600 -0.077 0.000 2.325 370 M HA -0.093 4.387 4.480 0.000 0.000 0.265 370 M C 2.519 178.769 176.300 -0.083 0.000 1.094 370 M CA 1.409 56.674 55.300 -0.059 0.000 1.161 370 M CB -0.264 32.322 32.600 -0.023 0.000 1.358 370 M HN 0.297 nan 8.290 nan 0.000 0.446 371 S N 0.849 116.490 115.700 -0.098 0.000 2.462 371 S HA -0.080 4.391 4.470 0.000 0.000 0.243 371 S C 1.397 175.923 174.600 -0.124 0.000 1.003 371 S CA 1.172 59.318 58.200 -0.091 0.000 0.970 371 S CB -1.136 62.020 63.200 -0.073 0.000 0.762 371 S HN 0.466 nan 8.310 nan 0.000 0.510 372 V N -1.925 117.877 119.914 -0.187 0.000 3.249 372 V HA 0.428 4.548 4.120 0.000 0.000 0.338 372 V C 1.283 177.322 176.094 -0.093 0.000 1.363 372 V CA -0.075 62.128 62.300 -0.162 0.000 1.205 372 V CB -0.733 30.936 31.823 -0.258 0.000 1.164 372 V HN 0.345 nan 8.190 nan 0.000 0.458 373 E N 1.664 121.823 120.200 -0.068 0.000 2.140 373 E HA 0.049 4.399 4.350 0.000 0.000 0.191 373 E C 1.021 177.607 176.600 -0.023 0.000 0.973 373 E CA 0.956 57.333 56.400 -0.038 0.000 0.829 373 E CB 0.060 29.743 29.700 -0.029 0.000 0.781 373 E HN 0.784 nan 8.360 nan 0.000 0.466 374 T N -0.949 113.590 114.554 -0.026 0.000 2.814 374 T HA 0.415 4.765 4.350 0.000 0.000 0.297 374 T C 1.203 175.895 174.700 -0.013 0.000 0.956 374 T CA -0.034 62.057 62.100 -0.015 0.000 1.123 374 T CB 1.689 70.547 68.868 -0.016 0.000 0.902 374 T HN 0.078 nan 8.240 nan 0.000 0.528 375 A N 2.543 125.363 122.820 0.000 0.000 1.940 375 A HA -0.276 4.044 4.320 0.000 0.000 0.221 375 A C 2.360 179.949 177.584 0.007 0.000 1.190 375 A CA 2.306 54.348 52.037 0.009 0.000 0.647 375 A CB -1.086 17.926 19.000 0.020 0.000 0.821 375 A HN 0.984 nan 8.150 nan 0.000 0.457 376 Q N -1.096 118.700 119.800 -0.007 0.000 1.967 376 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 376 Q C 2.198 178.174 176.000 -0.040 0.000 0.985 376 Q CA 1.861 57.641 55.803 -0.038 0.000 0.839 376 Q CB -0.658 28.031 28.738 -0.082 0.000 0.906 376 Q HN 0.568 nan 8.270 nan 0.000 0.423 377 G N 1.218 109.991 108.800 -0.045 0.000 2.475 377 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 377 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 377 G C 1.341 176.225 174.900 -0.026 0.000 1.125 377 G CA 1.037 46.112 45.100 -0.042 0.000 0.755 377 G HN 0.384 nan 8.290 nan 0.000 0.565 378 L N -0.178 121.033 121.223 -0.019 0.000 2.023 378 L HA 0.193 4.533 4.340 0.000 0.000 0.205 378 L C 2.518 179.404 176.870 0.026 0.000 1.073 378 L CA 1.377 56.211 54.840 -0.009 0.000 0.745 378 L CB -0.564 41.490 42.059 -0.008 0.000 0.900 378 L HN 0.160 nan 8.230 nan 0.000 0.435 379 L N 0.264 121.519 121.223 0.054 0.000 2.127 379 L HA -0.235 4.105 4.340 0.000 0.000 0.211 379 L C 2.106 179.077 176.870 0.168 0.000 1.089 379 L CA 2.094 57.002 54.840 0.114 0.000 0.757 379 L CB -0.994 41.165 42.059 0.167 0.000 0.899 379 L HN 0.560 nan 8.230 nan 0.000 0.434 380 N N -1.317 117.477 118.700 0.157 0.000 2.512 380 N HA -0.178 4.562 4.740 0.000 0.000 0.183 380 N C 1.713 177.266 175.510 0.072 0.000 1.073 380 N CA 0.719 53.890 53.050 0.202 0.000 0.911 380 N CB 0.104 38.660 38.487 0.115 0.000 0.964 380 N HN 0.405 nan 8.380 nan 0.000 0.447 381 E N 0.266 120.486 120.200 0.033 0.000 2.057 381 E HA 0.110 4.460 4.350 0.000 0.000 0.190 381 E C 1.738 178.349 176.600 0.019 0.000 0.969 381 E CA 0.816 57.237 56.400 0.035 0.000 0.812 381 E CB -0.213 29.510 29.700 0.039 0.000 0.777 381 E HN 0.348 nan 8.360 nan 0.000 0.455 382 I N 0.487 121.067 120.570 0.017 0.000 2.127 382 I HA -0.242 3.928 4.170 0.000 0.000 0.241 382 I C 2.311 178.331 176.117 -0.162 0.000 1.075 382 I CA 1.407 62.713 61.300 0.010 0.000 1.334 382 I CB -0.838 37.143 38.000 -0.032 0.000 1.040 382 I HN 0.267 nan 8.210 nan 0.000 0.405 383 G N 0.357 108.898 108.800 -0.430 0.000 2.639 383 G HA2 -0.306 3.654 3.960 0.000 0.000 0.216 383 G HA3 -0.306 3.654 3.960 0.000 0.000 0.216 383 G C 1.666 176.196 174.900 -0.616 0.000 1.267 383 G CA 1.278 45.750 45.100 -1.046 0.000 0.801 383 G HN 0.390 nan 8.290 nan 0.000 0.592 384 S N 0.409 115.882 115.700 -0.378 0.000 2.408 384 S HA -0.304 4.166 4.470 0.000 0.000 0.241 384 S C 2.111 176.669 174.600 -0.069 0.000 1.080 384 S CA 2.099 60.241 58.200 -0.097 0.000 1.109 384 S CB -0.448 62.760 63.200 0.013 0.000 0.966 384 S HN 0.696 nan 8.310 nan 0.000 0.449 385 E N 1.060 121.222 120.200 -0.064 0.000 2.015 385 E HA -0.036 4.314 4.350 0.000 0.000 0.191 385 E C 1.992 178.572 176.600 -0.033 0.000 0.991 385 E CA 0.864 57.246 56.400 -0.030 0.000 0.802 385 E CB -0.341 29.350 29.700 -0.015 0.000 0.759 385 E HN 0.475 nan 8.360 nan 0.000 0.447 386 A N 0.278 123.066 122.820 -0.054 0.000 2.272 386 A HA -0.088 4.232 4.320 0.000 0.000 0.213 386 A C 1.788 179.338 177.584 -0.057 0.000 1.183 386 A CA 0.851 52.859 52.037 -0.048 0.000 0.719 386 A CB -0.329 18.630 19.000 -0.069 0.000 0.771 386 A HN 0.393 nan 8.150 nan 0.000 0.484 387 L N -2.539 118.647 121.223 -0.062 0.000 2.685 387 L HA 0.392 4.732 4.340 0.000 0.000 0.235 387 L C 1.409 178.284 176.870 0.008 0.000 1.070 387 L CA 0.782 55.607 54.840 -0.024 0.000 0.888 387 L CB 0.200 42.248 42.059 -0.018 0.000 1.203 387 L HN 0.239 nan 8.230 nan 0.000 0.499 388 L N -0.568 120.660 121.223 0.008 0.000 2.628 388 L HA 0.240 4.580 4.340 0.000 0.000 0.229 388 L C 0.818 177.700 176.870 0.020 0.000 1.137 388 L CA 0.831 55.686 54.840 0.026 0.000 0.909 388 L CB -0.095 41.985 42.059 0.035 0.000 1.137 388 L HN 0.514 nan 8.230 nan 0.000 0.470 389 S N -3.966 111.741 115.700 0.012 0.000 2.474 389 S HA 0.050 4.520 4.470 0.000 0.000 0.223 389 S C 1.110 175.716 174.600 0.011 0.000 0.880 389 S CA 0.186 58.393 58.200 0.011 0.000 1.579 389 S CB -0.146 63.059 63.200 0.007 0.000 1.264 389 S HN 0.278 nan 8.310 nan 0.000 0.616 390 G N 1.845 110.649 108.800 0.008 0.000 2.258 390 G HA2 -0.265 3.695 3.960 0.000 0.000 0.274 390 G HA3 -0.265 3.695 3.960 0.000 0.000 0.274 390 G C 0.378 175.289 174.900 0.018 0.000 1.021 390 G CA 1.548 46.654 45.100 0.010 0.000 0.798 390 G HN 1.656 nan 8.290 nan 0.000 0.507 391 T N -4.555 110.013 114.554 0.024 0.000 2.708 391 T HA 0.743 5.093 4.350 0.000 0.000 0.256 391 T C -0.400 174.362 174.700 0.103 0.000 0.946 391 T CA 0.028 62.153 62.100 0.042 0.000 1.039 391 T CB 2.394 71.274 68.868 0.020 0.000 1.557 391 T HN 0.991 nan 8.240 nan 0.000 0.576 392 H N 0.133 119.192 119.070 -0.018 0.000 3.455 392 H HA 0.218 4.774 4.556 0.000 0.000 0.351 392 H C -1.316 174.008 175.328 -0.006 0.000 1.554 392 H CA -0.319 55.721 56.048 -0.014 0.000 1.639 392 H CB 0.839 30.589 29.762 -0.020 0.000 2.324 392 H HN 0.776 nan 8.280 nan 0.000 0.399 393 T N 2.783 117.123 114.554 -0.356 0.000 2.926 393 T HA 0.425 4.775 4.350 0.000 0.000 0.307 393 T C 0.757 175.271 174.700 -0.309 0.000 1.059 393 T CA 0.375 62.330 62.100 -0.241 0.000 1.122 393 T CB 0.841 69.589 68.868 -0.199 0.000 0.972 393 T HN 0.601 nan 8.240 nan 0.000 0.545 394 A N 4.383 127.152 122.820 -0.085 0.000 2.322 394 A HA 0.486 4.806 4.320 0.000 0.000 0.269 394 A C -1.037 176.541 177.584 -0.011 0.000 1.094 394 A CA -1.558 50.489 52.037 0.017 0.000 0.807 394 A CB 0.112 19.141 19.000 0.049 0.000 1.047 394 A HN 0.603 nan 8.150 nan 0.000 0.487 395 P HA -0.079 nan 4.420 nan 0.000 0.236 395 P C 1.051 178.361 177.300 0.017 0.000 1.172 395 P CA 1.409 64.566 63.100 0.095 0.000 0.759 395 P CB 0.410 32.250 31.700 0.233 0.000 0.843 396 S N -0.733 114.971 115.700 0.007 0.000 2.441 396 S HA -0.002 4.468 4.470 0.000 0.000 0.224 396 S C 1.785 176.363 174.600 -0.036 0.000 1.043 396 S CA 0.430 58.627 58.200 -0.006 0.000 0.948 396 S CB -0.620 62.585 63.200 0.010 0.000 0.810 396 S HN -0.094 nan 8.310 nan 0.000 0.504 397 V N 1.466 121.351 119.914 -0.048 0.000 2.453 397 V HA -0.012 4.108 4.120 0.000 0.000 0.247 397 V C 2.413 178.451 176.094 -0.094 0.000 1.048 397 V CA 1.511 63.775 62.300 -0.060 0.000 1.049 397 V CB -0.628 31.160 31.823 -0.057 0.000 0.672 397 V HN 0.485 nan 8.190 nan 0.000 0.457 398 V N 0.519 120.346 119.914 -0.145 0.000 2.626 398 V HA -0.151 3.969 4.120 0.000 0.000 0.252 398 V C 2.519 178.494 176.094 -0.199 0.000 1.067 398 V CA 1.953 64.124 62.300 -0.216 0.000 1.081 398 V CB -0.257 31.329 31.823 -0.395 0.000 0.686 398 V HN 0.477 nan 8.190 nan 0.000 0.468 399 A N -0.685 122.043 122.820 -0.153 0.000 1.898 399 A HA -0.249 4.071 4.320 0.000 0.000 0.216 399 A C 2.059 179.601 177.584 -0.070 0.000 1.181 399 A CA 1.920 53.895 52.037 -0.103 0.000 0.620 399 A CB -0.476 18.490 19.000 -0.057 0.000 0.819 399 A HN 0.685 nan 8.150 nan 0.000 0.442 400 Q N -0.257 119.506 119.800 -0.061 0.000 2.020 400 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 400 Q C 1.951 177.923 176.000 -0.046 0.000 0.982 400 Q CA 1.438 57.215 55.803 -0.044 0.000 0.838 400 Q CB -0.247 28.468 28.738 -0.038 0.000 0.899 400 Q HN 0.404 nan 8.270 nan 0.000 0.423 401 K N 0.800 121.166 120.400 -0.057 0.000 2.160 401 K HA -0.161 4.159 4.320 0.000 0.000 0.206 401 K C 2.001 178.574 176.600 -0.044 0.000 1.047 401 K CA 1.194 57.451 56.287 -0.051 0.000 0.930 401 K CB -0.488 31.976 32.500 -0.061 0.000 0.720 401 K HN 0.336 nan 8.250 nan 0.000 0.450 402 I N 1.738 122.276 120.570 -0.053 0.000 2.113 402 I HA -0.300 3.870 4.170 0.000 0.000 0.238 402 I C 1.643 177.748 176.117 -0.020 0.000 1.070 402 I CA 1.910 63.190 61.300 -0.034 0.000 1.332 402 I CB -0.604 37.371 38.000 -0.040 0.000 1.044 402 I HN 0.178 nan 8.210 nan 0.000 0.402 403 D N 0.029 120.415 120.400 -0.023 0.000 2.363 403 D HA -0.111 4.529 4.640 0.000 0.000 0.220 403 D C 1.724 178.012 176.300 -0.019 0.000 0.994 403 D CA 0.763 54.752 54.000 -0.017 0.000 0.890 403 D CB -0.458 40.333 40.800 -0.016 0.000 0.906 403 D HN 0.309 nan 8.370 nan 0.000 0.530 404 S N -0.156 115.530 115.700 -0.024 0.000 2.786 404 S HA 0.097 4.567 4.470 0.000 0.000 0.223 404 S C 0.456 175.041 174.600 -0.026 0.000 0.956 404 S CA -0.601 57.585 58.200 -0.024 0.000 0.961 404 S CB -0.663 62.522 63.200 -0.025 0.000 0.784 404 S HN 0.056 nan 8.310 nan 0.000 0.519 405 V N 3.210 123.109 119.914 -0.026 0.000 2.407 405 V HA 0.430 4.550 4.120 0.000 0.000 0.278 405 V C 0.855 176.930 176.094 -0.031 0.000 1.037 405 V CA -0.427 61.854 62.300 -0.033 0.000 0.900 405 V CB 1.085 32.889 31.823 -0.031 0.000 0.983 405 V HN 0.652 nan 8.190 nan 0.000 0.459 406 T N 1.255 115.786 114.554 -0.038 0.000 2.874 406 T HA 0.170 4.520 4.350 0.000 0.000 0.281 406 T C 1.364 176.041 174.700 -0.038 0.000 0.994 406 T CA 0.210 62.290 62.100 -0.034 0.000 1.015 406 T CB 1.466 70.314 68.868 -0.033 0.000 1.028 406 T HN 0.546 nan 8.240 nan 0.000 0.523 407 S N 0.439 116.121 115.700 -0.030 0.000 2.465 407 S HA -0.070 4.400 4.470 0.000 0.000 0.241 407 S C 1.984 176.560 174.600 -0.040 0.000 1.000 407 S CA 1.125 59.307 58.200 -0.030 0.000 0.964 407 S CB -1.142 62.046 63.200 -0.021 0.000 0.763 407 S HN 0.868 nan 8.310 nan 0.000 0.512 408 A N 1.945 124.739 122.820 -0.044 0.000 1.826 408 A HA -0.030 4.290 4.320 0.000 0.000 0.214 408 A C 1.853 179.391 177.584 -0.077 0.000 1.212 408 A CA 1.425 53.431 52.037 -0.051 0.000 0.605 408 A CB -1.113 17.861 19.000 -0.044 0.000 0.861 408 A HN 0.539 nan 8.150 nan 0.000 0.447 409 D N -0.078 120.270 120.400 -0.087 0.000 2.248 409 D HA -0.200 4.440 4.640 0.000 0.000 0.191 409 D C 2.012 178.201 176.300 -0.184 0.000 1.013 409 D CA 1.907 55.829 54.000 -0.129 0.000 0.883 409 D CB -0.604 40.126 40.800 -0.116 0.000 0.915 409 D HN 0.211 nan 8.370 nan 0.000 0.448 410 V N 0.915 120.743 119.914 -0.143 0.000 2.270 410 V HA -0.209 3.912 4.120 0.000 0.000 0.245 410 V C 2.734 178.742 176.094 -0.143 0.000 1.043 410 V CA 1.232 63.441 62.300 -0.152 0.000 1.014 410 V CB -0.513 31.262 31.823 -0.080 0.000 0.645 410 V HN 0.062 nan 8.190 nan 0.000 0.447 411 V N 0.818 120.676 119.914 -0.094 0.000 2.720 411 V HA -0.215 3.905 4.120 0.000 0.000 0.256 411 V C 2.222 178.266 176.094 -0.083 0.000 1.082 411 V CA 1.780 64.039 62.300 -0.069 0.000 1.101 411 V CB -0.966 30.830 31.823 -0.044 0.000 0.693 411 V HN 0.566 nan 8.190 nan 0.000 0.479 412 N N 0.763 119.391 118.700 -0.120 0.000 2.135 412 N HA -0.043 4.697 4.740 0.000 0.000 0.186 412 N C 2.026 177.428 175.510 -0.180 0.000 1.027 412 N CA 1.584 54.559 53.050 -0.125 0.000 0.849 412 N CB -0.374 38.035 38.487 -0.129 0.000 1.002 412 N HN 0.472 nan 8.380 nan 0.000 0.425 413 A N 1.338 123.947 122.820 -0.353 0.000 1.908 413 A HA -0.040 4.280 4.320 0.000 0.000 0.218 413 A C 2.364 179.803 177.584 -0.241 0.000 1.181 413 A CA 2.020 53.687 52.037 -0.617 0.000 0.627 413 A CB -0.841 17.396 19.000 -1.272 0.000 0.818 413 A HN 0.321 nan 8.150 nan 0.000 0.445 414 A N -0.442 122.290 122.820 -0.147 0.000 1.978 414 A HA -0.177 4.143 4.320 0.000 0.000 0.220 414 A C 2.132 179.776 177.584 0.100 0.000 1.170 414 A CA 1.834 53.874 52.037 0.006 0.000 0.636 414 A CB -0.360 18.634 19.000 -0.010 0.000 0.810 414 A HN 0.566 nan 8.150 nan 0.000 0.448 415 K N -0.538 119.889 120.400 0.046 0.000 2.007 415 K HA -0.092 4.228 4.320 0.000 0.000 0.206 415 K C 2.125 178.790 176.600 0.108 0.000 1.047 415 K CA 1.262 57.592 56.287 0.072 0.000 0.937 415 K CB -0.242 32.271 32.500 0.021 0.000 0.718 415 K HN 0.436 nan 8.250 nan 0.000 0.438 416 K N 0.548 120.993 120.400 0.074 0.000 2.242 416 K HA -0.220 4.100 4.320 0.000 0.000 0.206 416 K C 1.904 178.589 176.600 0.142 0.000 1.045 416 K CA 1.350 57.689 56.287 0.087 0.000 0.930 416 K CB -0.134 32.425 32.500 0.100 0.000 0.726 416 K HN 0.102 nan 8.250 nan 0.000 0.462 417 F N 0.128 120.129 119.950 0.085 0.000 2.118 417 F HA -0.124 4.403 4.527 0.000 0.000 0.293 417 F C 1.713 177.567 175.800 0.090 0.000 1.102 417 F CA 0.937 59.017 58.000 0.132 0.000 1.247 417 F CB -0.075 39.066 39.000 0.236 0.000 1.017 417 F HN -0.227 nan 8.300 nan 0.000 0.475 418 V N 0.641 120.812 119.914 0.427 0.000 2.720 418 V HA -0.248 3.872 4.120 0.000 0.000 0.256 418 V C 2.321 178.455 176.094 0.066 0.000 1.082 418 V CA 1.791 64.252 62.300 0.269 0.000 1.101 418 V CB -1.295 30.671 31.823 0.239 0.000 0.693 418 V HN 0.569 nan 8.190 nan 0.000 0.479 419 S N 0.410 116.128 115.700 0.031 0.000 2.398 419 S HA 0.179 4.649 4.470 0.000 0.000 0.220 419 S C 1.521 176.074 174.600 -0.077 0.000 1.046 419 S CA 0.438 58.628 58.200 -0.017 0.000 0.953 419 S CB -0.798 62.399 63.200 -0.005 0.000 0.856 419 S HN 0.574 nan 8.310 nan 0.000 0.506 420 G N 1.822 110.555 108.800 -0.111 0.000 2.771 420 G HA2 0.212 4.172 3.960 0.000 0.000 0.242 420 G HA3 0.212 4.172 3.960 0.000 0.000 0.242 420 G C -0.388 174.378 174.900 -0.223 0.000 1.233 420 G CA -0.467 44.524 45.100 -0.182 0.000 0.858 420 G HN 0.553 nan 8.290 nan 0.000 0.591 421 K N -0.091 120.151 120.400 -0.263 0.000 2.270 421 K HA 0.264 4.584 4.320 0.000 0.000 0.276 421 K C -0.111 176.360 176.600 -0.214 0.000 1.023 421 K CA -0.096 56.063 56.287 -0.213 0.000 0.955 421 K CB 0.356 32.743 32.500 -0.188 0.000 0.975 421 K HN 0.331 nan 8.250 nan 0.000 0.471 422 K N 1.101 121.403 120.400 -0.163 0.000 2.156 422 K HA 0.330 4.650 4.320 0.000 0.000 0.254 422 K C -0.969 175.563 176.600 -0.113 0.000 0.950 422 K CA -0.629 55.558 56.287 -0.167 0.000 0.849 422 K CB 2.119 34.484 32.500 -0.225 0.000 1.100 422 K HN 0.416 nan 8.250 nan 0.000 0.434 423 S N 1.479 117.111 115.700 -0.115 0.000 2.664 423 S HA 0.661 5.131 4.470 0.000 0.000 0.304 423 S C -1.018 173.474 174.600 -0.181 0.000 1.099 423 S CA -0.901 57.190 58.200 -0.181 0.000 1.003 423 S CB 1.124 64.204 63.200 -0.199 0.000 1.092 423 S HN 0.601 nan 8.310 nan 0.000 0.525 424 M N 1.472 120.956 119.600 -0.193 0.000 2.471 424 M HA 0.648 5.128 4.480 0.000 0.000 0.284 424 M C -2.319 173.881 176.300 -0.167 0.000 1.203 424 M CA -0.550 54.641 55.300 -0.183 0.000 0.915 424 M CB 1.840 34.345 32.600 -0.159 0.000 1.734 424 M HN 0.801 nan 8.290 nan 0.000 0.485 425 A N 2.676 125.385 122.820 -0.184 0.000 2.449 425 A HA 1.015 5.336 4.320 0.000 0.000 0.302 425 A C -1.626 175.844 177.584 -0.190 0.000 1.048 425 A CA -0.165 51.777 52.037 -0.159 0.000 0.708 425 A CB 1.799 20.714 19.000 -0.141 0.000 1.274 425 A HN 1.301 nan 8.150 nan 0.000 0.410 426 A N 1.085 123.814 122.820 -0.152 0.000 2.540 426 A HA 0.818 5.138 4.320 0.000 0.000 0.297 426 A C -0.598 176.921 177.584 -0.107 0.000 1.056 426 A CA 0.161 52.108 52.037 -0.150 0.000 0.700 426 A CB 1.161 20.064 19.000 -0.162 0.000 1.280 426 A HN 2.193 nan 8.150 nan 0.000 0.398 427 S N 0.793 116.441 115.700 -0.086 0.000 2.575 427 S HA 0.963 5.433 4.470 0.000 0.000 0.278 427 S C -0.003 174.564 174.600 -0.055 0.000 1.139 427 S CA -0.038 58.125 58.200 -0.062 0.000 0.954 427 S CB 1.303 64.464 63.200 -0.065 0.000 1.054 427 S HN 2.720 nan 8.310 nan 0.000 0.483 428 G N 1.312 110.092 108.800 -0.032 0.000 2.332 428 G HA2 0.149 4.109 3.960 0.000 0.000 0.265 428 G HA3 0.149 4.109 3.960 0.000 0.000 0.265 428 G C -1.911 172.996 174.900 0.010 0.000 1.329 428 G CA -0.541 44.554 45.100 -0.008 0.000 0.949 428 G HN 0.712 nan 8.290 nan 0.000 0.476 429 D N 1.612 122.024 120.400 0.020 0.000 2.558 429 D HA 0.243 4.883 4.640 0.000 0.000 0.221 429 D C 1.797 178.084 176.300 -0.022 0.000 1.143 429 D CA -0.281 53.724 54.000 0.009 0.000 1.010 429 D CB -0.065 40.746 40.800 0.018 0.000 1.068 429 D HN 0.354 nan 8.370 nan 0.000 0.511 430 L N 1.771 122.970 121.223 -0.041 0.000 2.642 430 L HA -0.026 4.315 4.340 0.000 0.000 0.236 430 L C 2.486 179.313 176.870 -0.073 0.000 1.169 430 L CA 0.418 55.211 54.840 -0.079 0.000 0.851 430 L CB -0.371 41.615 42.059 -0.121 0.000 0.968 430 L HN 0.342 nan 8.230 nan 0.000 0.453 431 G N -0.137 108.641 108.800 -0.037 0.000 2.562 431 G HA2 -0.281 3.679 3.960 0.000 0.000 0.223 431 G HA3 -0.281 3.679 3.960 0.000 0.000 0.223 431 G C 1.494 176.385 174.900 -0.014 0.000 1.102 431 G CA 1.276 46.367 45.100 -0.016 0.000 0.742 431 G HN 0.458 nan 8.290 nan 0.000 0.587 432 S N -0.586 115.095 115.700 -0.031 0.000 2.629 432 S HA 0.202 4.672 4.470 0.000 0.000 0.236 432 S C 0.546 175.126 174.600 -0.034 0.000 1.010 432 S CA -0.299 57.888 58.200 -0.023 0.000 0.981 432 S CB 0.806 63.988 63.200 -0.031 0.000 0.919 432 S HN 0.269 nan 8.310 nan 0.000 0.514 433 T N 5.106 119.619 114.554 -0.070 0.000 2.889 433 T HA 0.365 4.715 4.350 0.000 0.000 0.291 433 T C -2.367 172.261 174.700 -0.119 0.000 0.995 433 T CA -1.077 60.965 62.100 -0.097 0.000 1.092 433 T CB 1.074 69.859 68.868 -0.139 0.000 0.954 433 T HN 0.122 nan 8.240 nan 0.000 0.506 434 P HA 0.427 nan 4.420 nan 0.000 0.282 434 P C -1.030 176.230 177.300 -0.067 0.000 1.259 434 P CA -0.660 62.441 63.100 0.001 0.000 0.826 434 P CB 0.692 32.422 31.700 0.050 0.000 1.064 435 F N 0.665 120.608 119.950 -0.011 0.000 2.375 435 F HA 0.145 4.672 4.527 0.000 0.000 0.333 435 F C 2.007 177.793 175.800 -0.023 0.000 1.104 435 F CA -0.464 57.523 58.000 -0.022 0.000 1.149 435 F CB 0.442 39.429 39.000 -0.022 0.000 1.190 435 F HN 0.151 nan 8.300 nan 0.000 0.533 436 L N 1.971 123.273 121.223 0.131 0.000 2.151 436 L HA -0.245 4.095 4.340 0.000 0.000 0.215 436 L C 1.821 178.727 176.870 0.059 0.000 1.084 436 L CA 1.818 56.689 54.840 0.052 0.000 0.764 436 L CB -0.689 41.363 42.059 -0.012 0.000 0.891 436 L HN 0.689 nan 8.230 nan 0.000 0.435 437 D N -1.197 119.251 120.400 0.080 0.000 2.856 437 D HA -0.061 4.579 4.640 0.000 0.000 0.242 437 D C 0.527 176.855 176.300 0.047 0.000 1.226 437 D CA 0.221 54.244 54.000 0.038 0.000 0.855 437 D CB -0.054 40.748 40.800 0.003 0.000 1.065 437 D HN 0.599 nan 8.370 nan 0.000 0.462 438 E N -0.435 119.807 120.200 0.071 0.000 2.703 438 E HA 0.188 4.538 4.350 0.000 0.000 0.214 438 E C 0.372 177.011 176.600 0.065 0.000 0.944 438 E CA -0.185 56.255 56.400 0.068 0.000 1.299 438 E CB 1.001 30.762 29.700 0.101 0.000 1.189 438 E HN 0.236 nan 8.360 nan 0.000 0.597 439 L N 0.000 121.265 121.223 0.070 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.890 54.840 0.084 0.000 0.813 439 L CB 0.000 42.129 42.059 0.116 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502