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 3k92_1_B DATA FIRST_RESID 16 DATA SEQUENCE NLFLSTQTII KEALRKLGYP GDMYELMKEP QRMLTVRIPV KMDNGSVKVF DATA SEQUENCE TGYRSQHNDA VGPTKGGVRF HPEVNEEKVK ALSIWMTLKC GIANLPYGGG DATA SEQUENCE KGGIICDPRT MSFGELERLS RGYVRAISQI VGPTKDIPAP DVYTNSQIMA DATA SEQUENCE WMMDEYSRLR EFDSPGFITG KPLVLGGSQG RETATAQGVT ICIEEAVKKK DATA SEQUENCE GIKLQNARII IQGFGNAGSF LAKFMHDAGA KVIGISDANG GLYNPDGLDI DATA SEQUENCE PYLLDKRDSF GMVTNLFTDV ITNEELLEKD CDILVPAAIS NQITAKNAHN DATA SEQUENCE IQASIVVERA NGPTTIDATK ILNERGVLLV PDILASAGGV TVSYFEWVQN DATA SEQUENCE NQGYYWSEEE VAEKLRSVMV SSFETIYQTA ATHKVDMRLA AYMTGIRKSA DATA SEQUENCE EASRFRGWV 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 16 N HA 0.000 nan 4.740 nan 0.000 0.220 16 N C 0.000 175.562 175.510 0.087 0.000 1.280 16 N CA 0.000 53.103 53.050 0.089 0.000 0.885 16 N CB 0.000 38.523 38.487 0.060 0.000 1.341 17 L N 0.568 121.852 121.223 0.101 0.000 2.043 17 L HA -0.083 4.255 4.340 -0.003 0.000 0.212 17 L C 1.877 178.859 176.870 0.186 0.000 1.075 17 L CA 1.890 56.806 54.840 0.126 0.000 0.752 17 L CB -0.374 41.746 42.059 0.102 0.000 0.891 17 L HN 0.390 nan 8.230 nan 0.000 0.432 18 F N 0.127 120.093 119.950 0.027 0.000 2.084 18 F HA -0.252 4.273 4.527 -0.003 0.000 0.296 18 F C 2.260 178.064 175.800 0.006 0.000 1.111 18 F CA 1.462 59.468 58.000 0.010 0.000 1.224 18 F CB -0.005 38.987 39.000 -0.012 0.000 0.991 18 F HN -0.053 nan 8.300 nan 0.000 0.471 19 L N 0.174 121.322 121.223 -0.124 0.000 2.012 19 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 19 L C 2.827 179.619 176.870 -0.129 0.000 1.073 19 L CA 1.560 56.294 54.840 -0.176 0.000 0.748 19 L CB -1.321 40.707 42.059 -0.050 0.000 0.891 19 L HN 0.328 nan 8.230 nan 0.000 0.431 20 S N -0.863 114.812 115.700 -0.042 0.000 2.387 20 S HA -0.266 4.202 4.470 -0.003 0.000 0.230 20 S C 2.077 176.637 174.600 -0.066 0.000 1.035 20 S CA 1.934 60.122 58.200 -0.020 0.000 1.014 20 S CB -0.980 62.249 63.200 0.049 0.000 0.836 20 S HN 0.595 nan 8.310 nan 0.000 0.466 21 T N -0.226 114.282 114.554 -0.076 0.000 2.942 21 T HA 0.004 4.352 4.350 -0.003 0.000 0.265 21 T C 1.960 176.471 174.700 -0.315 0.000 1.062 21 T CA 1.072 63.046 62.100 -0.209 0.000 1.139 21 T CB -0.550 68.237 68.868 -0.134 0.000 0.883 21 T HN 0.567 nan 8.240 nan 0.000 0.468 22 Q N 0.764 120.378 119.800 -0.311 0.000 2.084 22 Q HA -0.098 4.240 4.340 -0.003 0.000 0.202 22 Q C 2.764 178.714 176.000 -0.082 0.000 0.978 22 Q CA 2.142 57.816 55.803 -0.215 0.000 0.844 22 Q CB -0.457 28.101 28.738 -0.301 0.000 0.898 22 Q HN 0.838 nan 8.270 nan 0.000 0.426 23 T N -1.101 113.372 114.554 -0.135 0.000 2.867 23 T HA -0.091 4.258 4.350 -0.003 0.000 0.268 23 T C 1.791 176.399 174.700 -0.153 0.000 1.057 23 T CA 0.732 62.749 62.100 -0.138 0.000 1.136 23 T CB -0.242 68.560 68.868 -0.110 0.000 0.874 23 T HN 0.132 nan 8.240 nan 0.000 0.466 24 I N 0.707 121.152 120.570 -0.207 0.000 2.226 24 I HA -0.089 4.079 4.170 -0.003 0.000 0.245 24 I C 2.424 178.385 176.117 -0.260 0.000 1.100 24 I CA 1.005 62.126 61.300 -0.298 0.000 1.374 24 I CB -0.251 37.378 38.000 -0.618 0.000 1.057 24 I HN 0.217 nan 8.210 nan 0.000 0.413 25 I N 0.625 121.058 120.570 -0.228 0.000 2.252 25 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 25 I C 2.494 178.608 176.117 -0.004 0.000 1.102 25 I CA 1.494 62.725 61.300 -0.115 0.000 1.385 25 I CB -1.108 36.854 38.000 -0.064 0.000 1.064 25 I HN 0.319 nan 8.210 nan 0.000 0.414 26 K N 0.684 121.061 120.400 -0.039 0.000 2.057 26 K HA -0.215 4.104 4.320 -0.003 0.000 0.207 26 K C 1.974 178.483 176.600 -0.152 0.000 1.049 26 K CA 1.325 57.456 56.287 -0.260 0.000 0.931 26 K CB 0.130 32.228 32.500 -0.670 0.000 0.714 26 K HN 0.148 nan 8.250 nan 0.000 0.440 27 E N 0.269 120.398 120.200 -0.118 0.000 2.072 27 E HA -0.074 4.274 4.350 -0.003 0.000 0.190 27 E C 1.875 178.455 176.600 -0.033 0.000 0.982 27 E CA 1.029 57.387 56.400 -0.070 0.000 0.803 27 E CB -0.158 29.511 29.700 -0.052 0.000 0.755 27 E HN 0.396 nan 8.360 nan 0.000 0.453 28 A N 1.053 123.857 122.820 -0.026 0.000 1.902 28 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 28 A C 2.391 179.985 177.584 0.017 0.000 1.181 28 A CA 1.120 53.156 52.037 -0.002 0.000 0.623 28 A CB -0.713 18.289 19.000 0.004 0.000 0.818 28 A HN 0.217 nan 8.150 nan 0.000 0.443 29 L N -1.197 120.048 121.223 0.038 0.000 2.093 29 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 29 L C 2.807 179.755 176.870 0.130 0.000 1.085 29 L CA 1.506 56.419 54.840 0.123 0.000 0.755 29 L CB -0.402 41.726 42.059 0.114 0.000 0.904 29 L HN 0.484 nan 8.230 nan 0.000 0.435 30 R N 0.588 121.114 120.500 0.044 0.000 2.075 30 R HA -0.205 4.134 4.340 -0.003 0.000 0.232 30 R C 2.270 178.580 176.300 0.017 0.000 1.126 30 R CA 1.452 57.564 56.100 0.020 0.000 0.963 30 R CB 0.012 30.295 30.300 -0.027 0.000 0.858 30 R HN -0.002 nan 8.270 nan 0.000 0.435 31 K N 0.326 120.728 120.400 0.003 0.000 2.211 31 K HA -0.061 4.258 4.320 -0.003 0.000 0.203 31 K C 1.717 178.310 176.600 -0.012 0.000 1.050 31 K CA 0.719 57.005 56.287 -0.001 0.000 0.945 31 K CB -0.156 32.319 32.500 -0.042 0.000 0.732 31 K HN 0.116 nan 8.250 nan 0.000 0.451 32 L N -0.644 120.571 121.223 -0.015 0.000 2.291 32 L HA 0.116 4.454 4.340 -0.003 0.000 0.214 32 L C 1.301 178.113 176.870 -0.096 0.000 1.120 32 L CA 1.866 56.695 54.840 -0.019 0.000 0.799 32 L CB -0.657 41.481 42.059 0.132 0.000 0.925 32 L HN 0.530 nan 8.230 nan 0.000 0.446 33 G N -2.815 105.946 108.800 -0.066 0.000 2.144 33 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.218 33 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.218 33 G C 0.002 174.795 174.900 -0.178 0.000 0.988 33 G CA -0.252 44.773 45.100 -0.127 0.000 0.659 33 G HN 0.237 nan 8.290 nan 0.000 0.522 34 Y N 1.683 121.983 120.300 -0.000 0.000 2.299 34 Y HA 0.514 5.062 4.550 -0.003 0.000 0.326 34 Y C -0.744 175.160 175.900 0.007 0.000 1.164 34 Y CA -1.568 56.532 58.100 0.001 0.000 1.234 34 Y CB 0.788 39.252 38.460 0.006 0.000 1.219 34 Y HN 0.088 nan 8.280 nan 0.000 0.497 35 P HA 0.122 nan 4.420 nan 0.000 0.289 35 P C 0.722 178.095 177.300 0.121 0.000 1.299 35 P CA -0.206 62.959 63.100 0.108 0.000 0.766 35 P CB 0.680 32.428 31.700 0.079 0.000 1.226 36 G N 0.141 108.996 108.800 0.091 0.000 2.471 36 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.219 36 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.219 36 G C 0.931 175.910 174.900 0.132 0.000 1.125 36 G CA 0.914 46.082 45.100 0.113 0.000 0.775 36 G HN 0.628 nan 8.290 nan 0.000 0.548 37 D N 0.386 120.842 120.400 0.094 0.000 2.183 37 D HA -0.074 4.564 4.640 -0.003 0.000 0.203 37 D C 2.115 178.446 176.300 0.051 0.000 0.969 37 D CA 0.659 54.700 54.000 0.068 0.000 0.842 37 D CB -0.497 40.336 40.800 0.056 0.000 0.957 37 D HN 0.225 nan 8.370 nan 0.000 0.484 38 M N -0.292 119.339 119.600 0.052 0.000 2.159 38 M HA -0.092 4.386 4.480 -0.003 0.000 0.263 38 M C 1.958 178.263 176.300 0.009 0.000 1.063 38 M CA 1.214 56.505 55.300 -0.016 0.000 1.110 38 M CB -0.869 31.667 32.600 -0.107 0.000 1.374 38 M HN 0.209 nan 8.290 nan 0.000 0.411 39 Y N 0.302 120.585 120.300 -0.028 0.000 2.293 39 Y HA -0.151 4.398 4.550 -0.003 0.000 0.291 39 Y C 1.841 177.731 175.900 -0.016 0.000 1.137 39 Y CA 1.578 59.660 58.100 -0.030 0.000 1.202 39 Y CB 0.029 38.472 38.460 -0.029 0.000 0.990 39 Y HN 0.245 nan 8.280 nan 0.000 0.537 40 E N 0.291 120.431 120.200 -0.100 0.000 2.152 40 E HA -0.166 4.183 4.350 -0.003 0.000 0.192 40 E C 2.270 178.782 176.600 -0.148 0.000 0.983 40 E CA 0.586 56.892 56.400 -0.157 0.000 0.818 40 E CB -0.363 29.326 29.700 -0.018 0.000 0.758 40 E HN 0.494 nan 8.360 nan 0.000 0.467 41 L N 0.193 121.363 121.223 -0.089 0.000 2.056 41 L HA -0.100 4.238 4.340 -0.003 0.000 0.207 41 L C 1.861 178.687 176.870 -0.074 0.000 1.078 41 L CA 1.204 56.011 54.840 -0.055 0.000 0.749 41 L CB -0.127 41.930 42.059 -0.003 0.000 0.901 41 L HN 0.137 nan 8.230 nan 0.000 0.433 42 M N -0.141 119.396 119.600 -0.105 0.000 2.514 42 M HA -0.069 4.409 4.480 -0.003 0.000 0.258 42 M C 1.942 178.243 176.300 0.002 0.000 1.119 42 M CA 0.834 56.136 55.300 0.003 0.000 1.111 42 M CB -0.698 31.905 32.600 0.006 0.000 1.390 42 M HN 0.301 nan 8.290 nan 0.000 0.475 43 K N 0.218 120.431 120.400 -0.312 0.000 2.365 43 K HA 0.002 4.321 4.320 -0.003 0.000 0.199 43 K C 0.294 176.826 176.600 -0.113 0.000 1.045 43 K CA 0.923 56.955 56.287 -0.425 0.000 0.962 43 K CB 0.422 32.377 32.500 -0.908 0.000 0.759 43 K HN -0.017 nan 8.250 nan 0.000 0.469 44 E N 1.095 121.305 120.200 0.017 0.000 2.340 44 E HA 0.350 4.698 4.350 -0.003 0.000 0.273 44 E C -2.834 173.871 176.600 0.174 0.000 0.891 44 E CA -2.965 53.514 56.400 0.132 0.000 0.757 44 E CB 1.874 31.618 29.700 0.074 0.000 1.231 44 E HN -0.098 nan 8.360 nan 0.000 0.439 45 P HA 0.007 nan 4.420 nan 0.000 0.267 45 P C 0.098 177.430 177.300 0.054 0.000 1.200 45 P CA 0.250 63.458 63.100 0.180 0.000 0.772 45 P CB 0.835 32.608 31.700 0.122 0.000 0.855 46 Q N 1.268 121.066 119.800 -0.004 0.000 2.112 46 Q HA -0.146 4.192 4.340 -0.003 0.000 0.206 46 Q C 0.397 176.375 176.000 -0.037 0.000 0.987 46 Q CA 1.605 57.374 55.803 -0.057 0.000 0.858 46 Q CB -0.013 28.668 28.738 -0.095 0.000 0.905 46 Q HN 0.474 nan 8.270 nan 0.000 0.420 47 R N -0.326 120.170 120.500 -0.006 0.000 2.575 47 R HA 0.462 4.800 4.340 -0.003 0.000 0.293 47 R C -1.375 174.939 176.300 0.023 0.000 0.983 47 R CA -0.515 55.586 56.100 0.001 0.000 0.887 47 R CB 1.731 32.032 30.300 0.001 0.000 1.184 47 R HN -0.032 nan 8.270 nan 0.000 0.445 48 M N 3.973 123.587 119.600 0.023 0.000 2.204 48 M HA 0.407 4.885 4.480 -0.003 0.000 0.293 48 M C -2.011 174.322 176.300 0.055 0.000 0.994 48 M CA -0.522 54.801 55.300 0.038 0.000 0.925 48 M CB 1.558 34.165 32.600 0.012 0.000 1.577 48 M HN 0.569 nan 8.290 nan 0.000 0.439 49 L N 4.377 125.649 121.223 0.083 0.000 2.333 49 L HA 0.721 5.060 4.340 -0.003 0.000 0.280 49 L C -0.978 175.972 176.870 0.132 0.000 1.004 49 L CA -0.233 54.653 54.840 0.077 0.000 0.820 49 L CB 1.820 43.906 42.059 0.044 0.000 1.247 49 L HN 0.892 nan 8.230 nan 0.000 0.416 50 T N 4.316 118.935 114.554 0.108 0.000 2.807 50 T HA 0.656 5.004 4.350 -0.003 0.000 0.279 50 T C -0.689 174.004 174.700 -0.013 0.000 0.993 50 T CA -0.509 61.637 62.100 0.077 0.000 0.970 50 T CB 1.328 70.310 68.868 0.191 0.000 0.950 50 T HN 0.443 nan 8.240 nan 0.000 0.441 51 V N 2.642 122.514 119.914 -0.069 0.000 2.914 51 V HA 0.778 4.896 4.120 -0.003 0.000 0.314 51 V C -0.621 175.440 176.094 -0.055 0.000 1.084 51 V CA -1.315 60.958 62.300 -0.045 0.000 0.963 51 V CB 1.959 33.765 31.823 -0.029 0.000 1.025 51 V HN 0.906 nan 8.190 nan 0.000 0.432 52 R N 2.961 123.447 120.500 -0.025 0.000 2.387 52 R HA 0.703 5.041 4.340 -0.003 0.000 0.314 52 R C -1.394 174.917 176.300 0.019 0.000 0.958 52 R CA -0.500 55.594 56.100 -0.009 0.000 0.846 52 R CB 2.019 32.309 30.300 -0.017 0.000 1.147 52 R HN 0.815 nan 8.270 nan 0.000 0.447 53 I N 4.928 125.533 120.570 0.060 0.000 2.466 53 I HA 0.247 4.415 4.170 -0.003 0.000 0.279 53 I C -2.234 173.961 176.117 0.131 0.000 1.033 53 I CA -2.167 59.185 61.300 0.086 0.000 1.123 53 I CB 2.233 40.293 38.000 0.101 0.000 1.237 53 I HN 0.216 nan 8.210 nan 0.000 0.460 54 P HA 0.241 nan 4.420 nan 0.000 0.282 54 P C -0.728 176.626 177.300 0.089 0.000 1.262 54 P CA -0.205 62.936 63.100 0.069 0.000 0.773 54 P CB 1.550 33.264 31.700 0.024 0.000 0.879 55 V N 4.238 124.234 119.914 0.136 0.000 2.588 55 V HA 0.305 4.423 4.120 -0.003 0.000 0.304 55 V C 0.278 176.423 176.094 0.085 0.000 1.042 55 V CA -0.954 61.421 62.300 0.124 0.000 0.877 55 V CB 2.323 34.265 31.823 0.198 0.000 0.996 55 V HN 0.355 nan 8.190 nan 0.000 0.425 56 K N 5.236 125.659 120.400 0.037 0.000 2.349 56 K HA 0.369 4.687 4.320 -0.003 0.000 0.289 56 K C -0.283 176.329 176.600 0.019 0.000 1.064 56 K CA -0.158 56.139 56.287 0.016 0.000 0.947 56 K CB 0.515 33.014 32.500 -0.002 0.000 1.007 56 K HN 0.505 nan 8.250 nan 0.000 0.478 57 M N 2.405 122.017 119.600 0.019 0.000 2.283 57 M HA 0.102 4.580 4.480 -0.003 0.000 0.314 57 M C 1.143 177.443 176.300 0.001 0.000 1.153 57 M CA -0.357 54.955 55.300 0.019 0.000 1.084 57 M CB 0.317 32.928 32.600 0.020 0.000 1.468 57 M HN 0.396 nan 8.290 nan 0.000 0.474 58 D N 0.997 121.395 120.400 -0.003 0.000 2.123 58 D HA -0.172 4.466 4.640 -0.003 0.000 0.196 58 D C 1.334 177.629 176.300 -0.010 0.000 0.992 58 D CA 1.531 55.526 54.000 -0.009 0.000 0.833 58 D CB -0.258 40.535 40.800 -0.012 0.000 0.954 58 D HN 0.751 nan 8.370 nan 0.000 0.455 59 N N -0.593 118.101 118.700 -0.011 0.000 2.609 59 N HA -0.066 4.673 4.740 -0.003 0.000 0.190 59 N C 1.326 176.829 175.510 -0.012 0.000 1.157 59 N CA 0.848 53.891 53.050 -0.012 0.000 0.918 59 N CB 0.337 38.816 38.487 -0.015 0.000 0.978 59 N HN 0.208 nan 8.380 nan 0.000 0.448 60 G N 0.595 109.389 108.800 -0.011 0.000 2.284 60 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.230 60 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.230 60 G C 0.267 175.159 174.900 -0.014 0.000 1.021 60 G CA 0.261 45.354 45.100 -0.012 0.000 0.619 60 G HN 0.750 nan 8.290 nan 0.000 0.510 61 S N -0.273 115.416 115.700 -0.017 0.000 2.572 61 S HA 0.524 4.992 4.470 -0.003 0.000 0.267 61 S C 0.251 174.840 174.600 -0.019 0.000 1.361 61 S CA 0.267 58.453 58.200 -0.023 0.000 1.009 61 S CB 1.935 65.117 63.200 -0.031 0.000 0.888 61 S HN 1.191 nan 8.310 nan 0.000 0.553 62 V N 2.178 122.076 119.914 -0.027 0.000 2.417 62 V HA 0.540 4.658 4.120 -0.003 0.000 0.291 62 V C 0.118 176.177 176.094 -0.058 0.000 1.024 62 V CA -0.696 61.590 62.300 -0.024 0.000 0.861 62 V CB 1.354 33.166 31.823 -0.019 0.000 0.985 62 V HN 0.985 nan 8.190 nan 0.000 0.436 63 K N 3.712 124.070 120.400 -0.071 0.000 2.270 63 K HA 0.728 5.046 4.320 -0.003 0.000 0.255 63 K C -1.483 174.985 176.600 -0.221 0.000 0.936 63 K CA -0.559 55.597 56.287 -0.219 0.000 0.809 63 K CB 2.064 34.345 32.500 -0.366 0.000 1.131 63 K HN 0.452 nan 8.250 nan 0.000 0.427 64 V N 5.501 125.257 119.914 -0.263 0.000 2.347 64 V HA 0.381 4.500 4.120 -0.003 0.000 0.280 64 V C -0.687 175.268 176.094 -0.232 0.000 1.021 64 V CA -0.628 61.592 62.300 -0.134 0.000 0.847 64 V CB 0.248 32.023 31.823 -0.080 0.000 0.990 64 V HN 0.612 nan 8.190 nan 0.000 0.444 65 F N 1.835 121.742 119.950 -0.071 0.000 2.399 65 F HA 0.512 5.038 4.527 -0.003 0.000 0.328 65 F C 0.985 176.722 175.800 -0.105 0.000 1.084 65 F CA -0.354 57.592 58.000 -0.090 0.000 1.053 65 F CB 1.617 40.547 39.000 -0.116 0.000 1.209 65 F HN 0.294 nan 8.300 nan 0.000 0.502 66 T N 1.688 116.276 114.554 0.056 0.000 2.749 66 T HA 0.592 4.940 4.350 -0.003 0.000 0.287 66 T C 0.194 174.759 174.700 -0.225 0.000 0.970 66 T CA -0.640 61.386 62.100 -0.124 0.000 0.980 66 T CB 0.981 69.744 68.868 -0.176 0.000 0.924 66 T HN 0.819 nan 8.240 nan 0.000 0.456 67 G N 1.901 110.543 108.800 -0.264 0.000 2.537 67 G HA2 0.730 4.688 3.960 -0.003 0.000 0.308 67 G HA3 0.730 4.688 3.960 -0.003 0.000 0.308 67 G C -1.914 172.780 174.900 -0.344 0.000 1.237 67 G CA -0.652 44.351 45.100 -0.162 0.000 0.968 67 G HN 0.592 nan 8.290 nan 0.000 0.481 68 Y N -0.978 119.486 120.300 0.273 0.000 2.581 68 Y HA 0.785 5.333 4.550 -0.003 0.000 0.345 68 Y C 0.065 176.109 175.900 0.240 0.000 1.036 68 Y CA -1.116 57.098 58.100 0.191 0.000 1.042 68 Y CB 2.882 41.409 38.460 0.112 0.000 1.289 68 Y HN 0.608 nan 8.280 nan 0.000 0.471 69 R N 0.948 121.637 120.500 0.315 0.000 2.510 69 R HA 0.563 4.901 4.340 -0.003 0.000 0.287 69 R C -1.721 174.662 176.300 0.138 0.000 1.084 69 R CA -0.371 55.858 56.100 0.215 0.000 0.934 69 R CB 1.812 32.195 30.300 0.137 0.000 1.201 69 R HN 0.618 nan 8.270 nan 0.000 0.431 70 S N 3.203 118.968 115.700 0.109 0.000 2.437 70 S HA 0.402 4.871 4.470 -0.003 0.000 0.305 70 S C -1.069 173.576 174.600 0.075 0.000 1.109 70 S CA -0.549 57.694 58.200 0.071 0.000 1.099 70 S CB 0.788 64.012 63.200 0.041 0.000 1.004 70 S HN 0.620 nan 8.310 nan 0.000 0.475 71 Q N 3.977 123.820 119.800 0.071 0.000 2.456 71 Q HA 0.226 4.565 4.340 -0.003 0.000 0.252 71 Q C 0.732 176.788 176.000 0.093 0.000 1.042 71 Q CA -0.564 55.278 55.803 0.065 0.000 0.766 71 Q CB 1.040 29.802 28.738 0.039 0.000 1.196 71 Q HN 0.896 nan 8.270 nan 0.000 0.504 72 H N 2.855 121.935 119.070 0.017 0.000 2.276 72 H HA 0.001 4.555 4.556 -0.003 0.000 0.301 72 H C -0.007 175.341 175.328 0.034 0.000 1.073 72 H CA 1.049 57.109 56.048 0.019 0.000 1.311 72 H CB 0.775 30.544 29.762 0.012 0.000 1.379 72 H HN 0.474 nan 8.280 nan 0.000 0.494 73 N N 0.200 118.792 118.700 -0.179 0.000 2.554 73 N HA -0.036 4.703 4.740 -0.003 0.000 0.271 73 N C -1.735 173.783 175.510 0.014 0.000 1.081 73 N CA -0.105 52.845 53.050 -0.167 0.000 0.994 73 N CB 1.755 39.981 38.487 -0.434 0.000 1.641 73 N HN 0.397 nan 8.380 nan 0.000 0.511 74 D N 2.085 122.573 120.400 0.148 0.000 2.538 74 D HA 0.249 4.887 4.640 -0.003 0.000 0.231 74 D C 1.205 177.618 176.300 0.188 0.000 1.229 74 D CA -0.261 53.830 54.000 0.151 0.000 0.828 74 D CB 0.225 41.109 40.800 0.140 0.000 1.035 74 D HN 0.443 nan 8.370 nan 0.000 0.495 75 A N 0.280 123.165 122.820 0.108 0.000 1.948 75 A HA -0.133 4.186 4.320 -0.003 0.000 0.220 75 A C 2.071 179.577 177.584 -0.131 0.000 1.177 75 A CA 1.698 53.575 52.037 -0.266 0.000 0.636 75 A CB -0.583 18.036 19.000 -0.636 0.000 0.815 75 A HN 0.224 nan 8.150 nan 0.000 0.449 76 V N -1.978 117.904 119.914 -0.053 0.000 2.878 76 V HA 0.390 4.508 4.120 -0.003 0.000 0.250 76 V C 1.309 177.420 176.094 0.029 0.000 1.075 76 V CA 1.156 63.441 62.300 -0.024 0.000 1.096 76 V CB -0.377 31.434 31.823 -0.020 0.000 0.724 76 V HN 0.919 nan 8.190 nan 0.000 0.467 77 G N -0.485 108.355 108.800 0.067 0.000 2.335 77 G HA2 0.295 4.253 3.960 -0.003 0.000 0.291 77 G HA3 0.295 4.253 3.960 -0.003 0.000 0.291 77 G C -3.286 171.680 174.900 0.110 0.000 1.261 77 G CA -0.473 44.696 45.100 0.114 0.000 0.871 77 G HN -0.067 nan 8.290 nan 0.000 0.491 78 P HA 0.311 nan 4.420 nan 0.000 0.273 78 P C 0.332 177.580 177.300 -0.086 0.000 1.250 78 P CA 0.184 63.298 63.100 0.024 0.000 0.793 78 P CB 0.568 32.270 31.700 0.003 0.000 1.011 79 T N -2.015 112.471 114.554 -0.113 0.000 2.902 79 T HA 0.626 4.974 4.350 -0.003 0.000 0.280 79 T C -0.320 174.178 174.700 -0.337 0.000 0.992 79 T CA -0.567 61.440 62.100 -0.155 0.000 1.015 79 T CB 1.005 69.843 68.868 -0.050 0.000 1.044 79 T HN 0.372 nan 8.240 nan 0.000 0.520 80 K N -0.464 119.738 120.400 -0.330 0.000 2.571 80 K HA 0.627 4.945 4.320 -0.003 0.000 0.252 80 K C -0.723 175.744 176.600 -0.221 0.000 0.956 80 K CA 0.033 56.051 56.287 -0.449 0.000 0.822 80 K CB 1.462 33.420 32.500 -0.904 0.000 1.286 80 K HN 1.330 nan 8.250 nan 0.000 0.439 81 G N 1.123 109.818 108.800 -0.175 0.000 2.340 81 G HA2 0.410 4.368 3.960 -0.003 0.000 0.300 81 G HA3 0.410 4.368 3.960 -0.003 0.000 0.300 81 G C -0.523 174.331 174.900 -0.077 0.000 1.488 81 G CA -0.377 44.666 45.100 -0.096 0.000 0.878 81 G HN 0.752 nan 8.290 nan 0.000 0.618 82 G N -1.553 107.208 108.800 -0.065 0.000 2.699 82 G HA2 0.568 4.526 3.960 -0.003 0.000 0.246 82 G HA3 0.568 4.526 3.960 -0.003 0.000 0.246 82 G C -0.292 174.587 174.900 -0.035 0.000 1.219 82 G CA 0.121 45.180 45.100 -0.069 0.000 0.866 82 G HN 1.318 nan 8.290 nan 0.000 0.572 83 V N 0.621 120.497 119.914 -0.063 0.000 2.540 83 V HA 0.475 4.593 4.120 -0.003 0.000 0.302 83 V C 0.125 176.155 176.094 -0.106 0.000 1.035 83 V CA -0.774 61.499 62.300 -0.045 0.000 0.873 83 V CB 1.659 33.435 31.823 -0.078 0.000 0.992 83 V HN 0.736 nan 8.190 nan 0.000 0.428 84 R N 3.666 124.166 120.500 0.001 0.000 2.407 84 R HA 0.629 4.967 4.340 -0.003 0.000 0.303 84 R C -1.159 175.325 176.300 0.307 0.000 0.981 84 R CA -0.304 55.823 56.100 0.045 0.000 0.905 84 R CB 1.728 32.066 30.300 0.064 0.000 1.099 84 R HN 0.621 nan 8.270 nan 0.000 0.459 85 F N 3.179 123.173 119.950 0.072 0.000 2.388 85 F HA 0.368 4.894 4.527 -0.003 0.000 0.358 85 F C 0.447 176.405 175.800 0.264 0.000 1.122 85 F CA -0.690 57.374 58.000 0.108 0.000 1.056 85 F CB 1.303 40.348 39.000 0.074 0.000 1.155 85 F HN 0.353 nan 8.300 nan 0.000 0.461 86 H N 4.854 124.103 119.070 0.298 0.000 3.121 86 H HA 0.146 4.700 4.556 -0.003 0.000 0.337 86 H C -2.517 172.914 175.328 0.173 0.000 1.198 86 H CA -1.314 54.881 56.048 0.244 0.000 1.274 86 H CB 2.971 32.816 29.762 0.139 0.000 1.954 86 H HN 0.164 nan 8.280 nan 0.000 0.531 87 P HA -0.089 nan 4.420 nan 0.000 0.219 87 P C 0.628 178.049 177.300 0.201 0.000 1.146 87 P CA 1.216 64.347 63.100 0.052 0.000 0.808 87 P CB 0.421 32.085 31.700 -0.060 0.000 0.779 88 E N -1.040 119.421 120.200 0.435 0.000 2.463 88 E HA 0.080 4.428 4.350 -0.003 0.000 0.193 88 E C 0.268 176.978 176.600 0.183 0.000 1.041 88 E CA -0.128 56.434 56.400 0.269 0.000 0.879 88 E CB 0.081 29.915 29.700 0.223 0.000 0.997 88 E HN 0.077 nan 8.360 nan 0.000 0.478 89 V N 4.169 124.221 119.914 0.230 0.000 2.644 89 V HA -0.085 4.033 4.120 -0.003 0.000 0.305 89 V C 0.597 176.784 176.094 0.155 0.000 1.053 89 V CA 0.688 63.092 62.300 0.173 0.000 1.186 89 V CB -0.173 31.796 31.823 0.243 0.000 0.895 89 V HN 0.397 nan 8.190 nan 0.000 0.490 90 N N 2.375 121.090 118.700 0.026 0.000 2.853 90 N HA 0.280 5.018 4.740 -0.003 0.000 0.258 90 N C 0.657 175.878 175.510 -0.482 0.000 1.444 90 N CA -0.665 52.326 53.050 -0.098 0.000 0.837 90 N CB 2.034 40.493 38.487 -0.046 0.000 1.489 90 N HN 0.491 nan 8.380 nan 0.000 0.529 91 E N 0.555 120.324 120.200 -0.718 0.000 2.038 91 E HA -0.238 4.110 4.350 -0.003 0.000 0.195 91 E C 1.152 177.439 176.600 -0.522 0.000 1.000 91 E CA 1.730 57.611 56.400 -0.866 0.000 0.803 91 E CB -0.009 29.378 29.700 -0.521 0.000 0.750 91 E HN 0.629 nan 8.360 nan 0.000 0.448 92 E N 0.226 120.179 120.200 -0.412 0.000 2.110 92 E HA -0.195 4.154 4.350 -0.003 0.000 0.193 92 E C 2.162 178.592 176.600 -0.283 0.000 0.988 92 E CA 1.155 57.273 56.400 -0.471 0.000 0.804 92 E CB 0.005 29.507 29.700 -0.330 0.000 0.745 92 E HN 0.258 nan 8.360 nan 0.000 0.458 93 K N 0.383 120.680 120.400 -0.171 0.000 2.057 93 K HA -0.119 4.199 4.320 -0.003 0.000 0.207 93 K C 2.185 178.738 176.600 -0.079 0.000 1.049 93 K CA 1.131 57.370 56.287 -0.080 0.000 0.931 93 K CB -0.064 32.395 32.500 -0.069 0.000 0.714 93 K HN -0.023 nan 8.250 nan 0.000 0.440 94 V N 1.996 121.820 119.914 -0.150 0.000 2.307 94 V HA -0.239 3.879 4.120 -0.003 0.000 0.245 94 V C 2.045 178.100 176.094 -0.064 0.000 1.045 94 V CA 1.662 63.907 62.300 -0.092 0.000 1.024 94 V CB -0.388 31.367 31.823 -0.112 0.000 0.651 94 V HN 0.287 nan 8.190 nan 0.000 0.449 95 K N 0.466 120.780 120.400 -0.144 0.000 2.063 95 K HA -0.160 4.158 4.320 -0.003 0.000 0.208 95 K C 2.331 178.962 176.600 0.051 0.000 1.048 95 K CA 1.544 57.776 56.287 -0.091 0.000 0.928 95 K CB -0.465 31.869 32.500 -0.277 0.000 0.713 95 K HN 0.472 nan 8.250 nan 0.000 0.442 96 A N 1.708 124.604 122.820 0.125 0.000 1.877 96 A HA -0.145 4.173 4.320 -0.003 0.000 0.216 96 A C 2.187 179.937 177.584 0.277 0.000 1.186 96 A CA 1.342 53.560 52.037 0.302 0.000 0.620 96 A CB -0.710 18.488 19.000 0.329 0.000 0.822 96 A HN 0.160 nan 8.150 nan 0.000 0.443 97 L N 0.565 121.899 121.223 0.185 0.000 2.093 97 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 97 L C 2.997 179.958 176.870 0.152 0.000 1.085 97 L CA 1.439 56.390 54.840 0.185 0.000 0.755 97 L CB -0.558 41.532 42.059 0.051 0.000 0.904 97 L HN 0.622 nan 8.230 nan 0.000 0.435 98 S N 0.330 116.077 115.700 0.079 0.000 2.383 98 S HA -0.199 4.270 4.470 -0.003 0.000 0.229 98 S C 1.903 176.502 174.600 -0.002 0.000 1.030 98 S CA 1.154 59.388 58.200 0.057 0.000 1.002 98 S CB -0.722 62.520 63.200 0.070 0.000 0.829 98 S HN 0.380 nan 8.310 nan 0.000 0.467 99 I N -0.160 120.323 120.570 -0.145 0.000 2.142 99 I HA -0.142 4.027 4.170 -0.003 0.000 0.240 99 I C 2.497 178.475 176.117 -0.232 0.000 1.078 99 I CA 1.546 62.591 61.300 -0.425 0.000 1.343 99 I CB -0.574 37.093 38.000 -0.556 0.000 1.046 99 I HN 0.309 nan 8.210 nan 0.000 0.405 100 W N 0.281 121.510 121.300 -0.118 0.000 2.305 100 W HA -0.272 4.387 4.660 -0.003 0.000 0.308 100 W C 2.696 179.195 176.519 -0.033 0.000 1.226 100 W CA 0.943 58.245 57.345 -0.071 0.000 1.253 100 W CB -0.446 28.980 29.460 -0.058 0.000 1.146 100 W HN 0.075 nan 8.180 nan 0.000 0.507 101 M N -0.491 119.222 119.600 0.189 0.000 2.086 101 M HA -0.172 4.307 4.480 -0.003 0.000 0.261 101 M C 1.923 178.274 176.300 0.086 0.000 1.067 101 M CA 1.965 57.333 55.300 0.112 0.000 1.116 101 M CB -1.990 30.648 32.600 0.063 0.000 1.348 101 M HN -0.049 nan 8.290 nan 0.000 0.407 102 T N 1.784 116.390 114.554 0.086 0.000 2.685 102 T HA -0.179 4.169 4.350 -0.003 0.000 0.268 102 T C 2.000 176.732 174.700 0.054 0.000 1.034 102 T CA 1.342 63.501 62.100 0.099 0.000 1.149 102 T CB -0.438 68.562 68.868 0.220 0.000 0.860 102 T HN 0.335 nan 8.240 nan 0.000 0.449 103 L N 0.163 121.399 121.223 0.022 0.000 2.056 103 L HA -0.071 4.267 4.340 -0.003 0.000 0.207 103 L C 2.698 179.612 176.870 0.073 0.000 1.078 103 L CA 1.388 56.243 54.840 0.024 0.000 0.749 103 L CB -0.484 41.555 42.059 -0.033 0.000 0.901 103 L HN 0.217 nan 8.230 nan 0.000 0.433 104 K N -0.456 120.007 120.400 0.104 0.000 2.057 104 K HA -0.161 4.157 4.320 -0.003 0.000 0.207 104 K C 2.220 178.848 176.600 0.047 0.000 1.049 104 K CA 1.654 57.995 56.287 0.091 0.000 0.931 104 K CB -0.361 32.200 32.500 0.101 0.000 0.714 104 K HN 0.359 nan 8.250 nan 0.000 0.440 105 C N 0.212 119.539 119.300 0.046 0.000 2.429 105 C HA -0.072 4.386 4.460 -0.003 0.000 0.277 105 C C 2.778 177.761 174.990 -0.012 0.000 1.262 105 C CA 1.013 60.043 59.018 0.020 0.000 1.733 105 C CB -1.335 26.442 27.740 0.062 0.000 2.010 105 C HN 0.694 nan 8.230 nan 0.000 0.483 106 G N 0.314 109.119 108.800 0.008 0.000 2.422 106 G HA2 -0.150 3.809 3.960 -0.003 0.000 0.218 106 G HA3 -0.150 3.809 3.960 -0.003 0.000 0.218 106 G C 1.492 176.393 174.900 0.002 0.000 1.146 106 G CA 0.639 45.740 45.100 0.001 0.000 0.769 106 G HN 0.545 nan 8.290 nan 0.000 0.547 107 I N 1.192 121.771 120.570 0.015 0.000 2.179 107 I HA -0.147 4.021 4.170 -0.003 0.000 0.242 107 I C 3.013 179.135 176.117 0.008 0.000 1.088 107 I CA 1.138 62.448 61.300 0.017 0.000 1.357 107 I CB -0.055 37.966 38.000 0.035 0.000 1.051 107 I HN 0.243 nan 8.210 nan 0.000 0.409 108 A N -0.111 122.703 122.820 -0.011 0.000 2.238 108 A HA -0.050 4.268 4.320 -0.003 0.000 0.208 108 A C 1.062 178.609 177.584 -0.061 0.000 1.177 108 A CA 0.430 52.448 52.037 -0.031 0.000 0.804 108 A CB -0.500 18.464 19.000 -0.059 0.000 0.823 108 A HN 0.595 nan 8.150 nan 0.000 0.482 109 N N -0.994 117.671 118.700 -0.060 0.000 2.735 109 N HA -0.141 4.598 4.740 -0.003 0.000 0.248 109 N C -0.470 174.930 175.510 -0.184 0.000 1.083 109 N CA 0.600 53.604 53.050 -0.076 0.000 0.703 109 N CB -1.959 36.513 38.487 -0.025 0.000 1.005 109 N HN 0.522 nan 8.380 nan 0.000 0.550 110 L N 0.230 121.281 121.223 -0.288 0.000 2.456 110 L HA 0.246 4.584 4.340 -0.003 0.000 0.272 110 L C -1.169 175.430 176.870 -0.453 0.000 1.189 110 L CA -1.274 53.210 54.840 -0.594 0.000 0.846 110 L CB 0.208 41.913 42.059 -0.590 0.000 1.111 110 L HN 0.101 nan 8.230 nan 0.000 0.475 111 P HA 0.146 nan 4.420 nan 0.000 0.220 111 P C -1.331 175.876 177.300 -0.156 0.000 1.806 111 P CA 0.181 63.133 63.100 -0.247 0.000 0.976 111 P CB -0.162 31.484 31.700 -0.090 0.000 1.952 112 Y N -0.404 119.805 120.300 -0.152 0.000 2.597 112 Y HA 0.599 5.147 4.550 -0.002 0.000 0.340 112 Y C 0.862 176.706 175.900 -0.094 0.000 1.097 112 Y CA -1.364 56.641 58.100 -0.158 0.000 1.037 112 Y CB 1.529 39.862 38.460 -0.212 0.000 1.305 112 Y HN 0.096 nan 8.280 nan 0.000 0.463 113 G N -0.329 108.522 108.800 0.084 0.000 2.613 113 G HA2 0.547 4.505 3.960 -0.003 0.000 0.303 113 G HA3 0.547 4.505 3.960 -0.003 0.000 0.303 113 G C -0.395 174.521 174.900 0.026 0.000 1.312 113 G CA -0.599 44.532 45.100 0.050 0.000 1.036 113 G HN 0.816 nan 8.290 nan 0.000 0.513 114 G N -1.589 107.256 108.800 0.074 0.000 2.377 114 G HA2 0.617 4.576 3.960 -0.003 0.000 0.299 114 G HA3 0.617 4.576 3.960 -0.003 0.000 0.299 114 G C -0.079 174.854 174.900 0.055 0.000 1.150 114 G CA 0.293 45.429 45.100 0.061 0.000 0.847 114 G HN 0.944 nan 8.290 nan 0.000 0.501 115 G N -0.272 108.530 108.800 0.003 0.000 2.798 115 G HA2 0.710 4.668 3.960 -0.003 0.000 0.286 115 G HA3 0.710 4.668 3.960 -0.003 0.000 0.286 115 G C -1.423 173.489 174.900 0.020 0.000 1.389 115 G CA -0.809 44.303 45.100 0.020 0.000 0.894 115 G HN 0.762 nan 8.290 nan 0.000 0.488 116 K N -1.530 118.898 120.400 0.046 0.000 2.653 116 K HA 0.596 4.915 4.320 -0.003 0.000 0.274 116 K C -0.640 176.027 176.600 0.112 0.000 0.974 116 K CA 0.116 56.437 56.287 0.056 0.000 0.868 116 K CB 1.338 33.865 32.500 0.045 0.000 1.408 116 K HN 1.273 nan 8.250 nan 0.000 0.397 117 G N 0.093 108.978 108.800 0.142 0.000 2.680 117 G HA2 0.812 4.770 3.960 -0.003 0.000 0.290 117 G HA3 0.812 4.770 3.960 -0.003 0.000 0.290 117 G C -1.026 173.988 174.900 0.189 0.000 1.355 117 G CA -0.531 44.721 45.100 0.253 0.000 0.903 117 G HN 0.819 nan 8.290 nan 0.000 0.474 118 G N -1.124 107.827 108.800 0.252 0.000 2.673 118 G HA2 0.582 4.540 3.960 -0.003 0.000 0.292 118 G HA3 0.582 4.540 3.960 -0.003 0.000 0.292 118 G C -1.641 173.376 174.900 0.196 0.000 1.450 118 G CA -0.639 44.592 45.100 0.219 0.000 0.837 118 G HN 0.675 nan 8.290 nan 0.000 0.505 119 I N 0.660 121.298 120.570 0.113 0.000 2.545 119 I HA 0.381 4.549 4.170 -0.003 0.000 0.292 119 I C -0.250 175.908 176.117 0.068 0.000 1.040 119 I CA -0.875 60.410 61.300 -0.025 0.000 1.068 119 I CB 2.536 40.303 38.000 -0.388 0.000 1.251 119 I HN 0.274 nan 8.210 nan 0.000 0.424 120 I N 6.133 126.767 120.570 0.107 0.000 2.329 120 I HA 0.225 4.393 4.170 -0.003 0.000 0.295 120 I C -0.077 176.152 176.117 0.187 0.000 1.109 120 I CA 0.014 61.408 61.300 0.157 0.000 1.297 120 I CB -0.182 37.908 38.000 0.151 0.000 1.433 120 I HN 0.665 nan 8.210 nan 0.000 0.509 121 C N 2.321 121.707 119.300 0.143 0.000 3.306 121 C HA 0.471 4.930 4.460 -0.003 0.000 0.335 121 C C -1.101 173.941 174.990 0.086 0.000 1.382 121 C CA -0.976 58.141 59.018 0.166 0.000 1.254 121 C CB 1.903 29.659 27.740 0.026 0.000 1.555 121 C HN 0.637 nan 8.230 nan 0.000 0.463 122 D N 1.724 122.164 120.400 0.066 0.000 2.472 122 D HA 0.487 5.125 4.640 -0.003 0.000 0.234 122 D C -1.682 174.600 176.300 -0.030 0.000 1.088 122 D CA -1.688 52.310 54.000 -0.004 0.000 0.882 122 D CB 1.726 42.508 40.800 -0.030 0.000 1.037 122 D HN 0.403 nan 8.370 nan 0.000 0.520 123 P HA 0.008 nan 4.420 nan 0.000 0.229 123 P C 1.056 178.261 177.300 -0.159 0.000 1.160 123 P CA 0.509 63.578 63.100 -0.052 0.000 0.777 123 P CB 0.391 32.128 31.700 0.061 0.000 0.814 124 R N -0.341 120.012 120.500 -0.246 0.000 2.189 124 R HA -0.020 4.319 4.340 -0.003 0.000 0.223 124 R C 1.703 177.915 176.300 -0.145 0.000 1.092 124 R CA 1.738 57.701 56.100 -0.227 0.000 0.989 124 R CB -1.035 29.123 30.300 -0.236 0.000 0.876 124 R HN 0.288 nan 8.270 nan 0.000 0.457 125 T N -2.462 112.029 114.554 -0.106 0.000 3.186 125 T HA 0.328 4.676 4.350 -0.003 0.000 0.257 125 T C 0.405 175.064 174.700 -0.068 0.000 1.029 125 T CA -0.287 61.767 62.100 -0.077 0.000 0.916 125 T CB 0.126 68.964 68.868 -0.050 0.000 1.041 125 T HN -0.088 nan 8.240 nan 0.000 0.562 126 M N 2.137 121.687 119.600 -0.084 0.000 2.528 126 M HA 0.509 4.987 4.480 -0.003 0.000 0.321 126 M C 0.259 176.483 176.300 -0.127 0.000 1.153 126 M CA -0.941 54.319 55.300 -0.067 0.000 0.951 126 M CB 2.484 35.063 32.600 -0.035 0.000 1.705 126 M HN 0.262 nan 8.290 nan 0.000 0.451 127 S N 0.703 116.338 115.700 -0.107 0.000 2.645 127 S HA 0.351 4.820 4.470 -0.003 0.000 0.266 127 S C 0.647 175.191 174.600 -0.094 0.000 1.258 127 S CA -0.481 57.623 58.200 -0.160 0.000 0.990 127 S CB 0.511 63.665 63.200 -0.077 0.000 0.967 127 S HN 0.542 nan 8.310 nan 0.000 0.556 128 F N 1.389 121.375 119.950 0.060 0.000 2.126 128 F HA 0.095 4.620 4.527 -0.003 0.000 0.299 128 F C 2.737 178.529 175.800 -0.013 0.000 1.096 128 F CA 1.381 59.454 58.000 0.122 0.000 1.255 128 F CB -1.440 37.675 39.000 0.192 0.000 0.997 128 F HN 0.805 nan 8.300 nan 0.000 0.479 129 G N -0.485 108.381 108.800 0.110 0.000 2.440 129 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.218 129 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.218 129 G C 1.593 176.429 174.900 -0.105 0.000 1.154 129 G CA 0.936 46.004 45.100 -0.053 0.000 0.767 129 G HN 0.368 nan 8.290 nan 0.000 0.552 130 E N -0.001 120.169 120.200 -0.049 0.000 2.051 130 E HA -0.068 4.280 4.350 -0.003 0.000 0.192 130 E C 2.592 179.141 176.600 -0.085 0.000 0.991 130 E CA 0.703 57.069 56.400 -0.057 0.000 0.799 130 E CB -0.217 29.469 29.700 -0.024 0.000 0.748 130 E HN 0.390 nan 8.360 nan 0.000 0.449 131 L N 0.820 122.038 121.223 -0.008 0.000 2.046 131 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 131 L C 2.639 179.518 176.870 0.016 0.000 1.077 131 L CA 1.232 56.128 54.840 0.094 0.000 0.747 131 L CB -0.352 41.914 42.059 0.344 0.000 0.896 131 L HN 0.183 nan 8.230 nan 0.000 0.432 132 E N 0.304 120.256 120.200 -0.413 0.000 2.070 132 E HA -0.273 4.075 4.350 -0.003 0.000 0.197 132 E C 2.377 178.761 176.600 -0.360 0.000 1.004 132 E CA 1.426 57.294 56.400 -0.886 0.000 0.805 132 E CB 0.075 28.889 29.700 -1.477 0.000 0.744 132 E HN 0.339 nan 8.360 nan 0.000 0.451 133 R N -0.172 120.175 120.500 -0.255 0.000 2.075 133 R HA -0.135 4.203 4.340 -0.003 0.000 0.232 133 R C 2.513 178.750 176.300 -0.104 0.000 1.126 133 R CA 1.036 57.046 56.100 -0.150 0.000 0.963 133 R CB -0.317 29.916 30.300 -0.111 0.000 0.858 133 R HN 0.208 nan 8.270 nan 0.000 0.435 134 L N 0.640 121.770 121.223 -0.154 0.000 2.046 134 L HA -0.143 4.196 4.340 -0.003 0.000 0.208 134 L C 1.930 178.755 176.870 -0.076 0.000 1.077 134 L CA 1.833 56.528 54.840 -0.243 0.000 0.747 134 L CB -0.510 41.218 42.059 -0.553 0.000 0.896 134 L HN 0.000 nan 8.230 nan 0.000 0.432 135 S N -0.354 115.385 115.700 0.066 0.000 2.356 135 S HA -0.167 4.301 4.470 -0.003 0.000 0.223 135 S C 1.965 176.722 174.600 0.261 0.000 1.032 135 S CA 1.488 59.856 58.200 0.280 0.000 1.005 135 S CB -0.302 63.153 63.200 0.425 0.000 0.867 135 S HN 0.472 nan 8.310 nan 0.000 0.449 136 R N 0.623 121.211 120.500 0.147 0.000 2.081 136 R HA -0.038 4.300 4.340 -0.003 0.000 0.235 136 R C 2.674 179.038 176.300 0.105 0.000 1.131 136 R CA 1.180 57.354 56.100 0.122 0.000 0.960 136 R CB -0.826 29.494 30.300 0.032 0.000 0.856 136 R HN 0.477 nan 8.270 nan 0.000 0.436 137 G N 0.330 109.172 108.800 0.070 0.000 2.442 137 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.219 137 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.219 137 G C 1.231 176.198 174.900 0.111 0.000 1.141 137 G CA 0.708 45.843 45.100 0.059 0.000 0.763 137 G HN 0.342 nan 8.290 nan 0.000 0.554 138 Y N 1.126 121.444 120.300 0.030 0.000 2.163 138 Y HA -0.068 4.480 4.550 -0.003 0.000 0.288 138 Y C 2.826 178.793 175.900 0.112 0.000 1.136 138 Y CA 1.397 59.535 58.100 0.062 0.000 1.147 138 Y CB -0.366 38.154 38.460 0.100 0.000 0.987 138 Y HN 0.032 nan 8.280 nan 0.000 0.509 139 V N 0.819 120.861 119.914 0.214 0.000 2.332 139 V HA -0.340 3.778 4.120 -0.003 0.000 0.248 139 V C 2.373 178.490 176.094 0.038 0.000 1.055 139 V CA 2.442 64.834 62.300 0.152 0.000 1.038 139 V CB -0.602 31.383 31.823 0.270 0.000 0.651 139 V HN 0.335 nan 8.190 nan 0.000 0.450 140 R N 0.055 120.573 120.500 0.029 0.000 2.092 140 R HA -0.041 4.297 4.340 -0.003 0.000 0.231 140 R C 2.396 178.676 176.300 -0.035 0.000 1.119 140 R CA 1.353 57.444 56.100 -0.016 0.000 0.970 140 R CB -0.591 29.703 30.300 -0.010 0.000 0.864 140 R HN 0.533 nan 8.270 nan 0.000 0.440 141 A N 1.367 124.165 122.820 -0.037 0.000 1.930 141 A HA -0.101 4.218 4.320 -0.003 0.000 0.217 141 A C 2.003 179.534 177.584 -0.089 0.000 1.175 141 A CA 1.390 53.394 52.037 -0.055 0.000 0.627 141 A CB -0.452 18.523 19.000 -0.042 0.000 0.815 141 A HN 0.489 nan 8.150 nan 0.000 0.443 142 I N -2.795 117.690 120.570 -0.140 0.000 4.082 142 I HA 0.159 4.327 4.170 -0.003 0.000 0.337 142 I C 1.730 177.818 176.117 -0.048 0.000 1.352 142 I CA 0.865 62.086 61.300 -0.132 0.000 1.097 142 I CB 0.144 37.988 38.000 -0.260 0.000 1.048 142 I HN 0.183 nan 8.210 nan 0.000 0.393 143 S N 1.253 116.937 115.700 -0.026 0.000 2.400 143 S HA -0.248 4.220 4.470 -0.003 0.000 0.232 143 S C 1.801 176.420 174.600 0.030 0.000 1.025 143 S CA 1.442 59.657 58.200 0.025 0.000 0.993 143 S CB -0.658 62.500 63.200 -0.070 0.000 0.808 143 S HN 0.708 nan 8.310 nan 0.000 0.478 144 Q N 0.711 120.509 119.800 -0.003 0.000 2.364 144 Q HA 0.074 4.412 4.340 -0.003 0.000 0.209 144 Q C 1.811 177.829 176.000 0.030 0.000 0.977 144 Q CA 1.406 57.213 55.803 0.006 0.000 0.885 144 Q CB -0.463 28.271 28.738 -0.007 0.000 0.941 144 Q HN 0.998 nan 8.270 nan 0.000 0.464 145 I N -4.617 115.974 120.570 0.036 0.000 4.050 145 I HA 0.330 4.499 4.170 -0.003 0.000 0.327 145 I C -0.216 175.940 176.117 0.066 0.000 1.473 145 I CA -0.452 60.874 61.300 0.043 0.000 1.124 145 I CB 0.949 38.964 38.000 0.025 0.000 1.129 145 I HN -0.247 nan 8.210 nan 0.000 0.428 146 V N 1.117 121.088 119.914 0.094 0.000 2.962 146 V HA 0.983 5.102 4.120 -0.003 0.000 0.313 146 V C 0.229 176.388 176.094 0.108 0.000 1.099 146 V CA 0.124 62.495 62.300 0.117 0.000 0.971 146 V CB 1.831 33.741 31.823 0.144 0.000 1.028 146 V HN 0.578 nan 8.190 nan 0.000 0.430 147 G N 3.846 112.711 108.800 0.109 0.000 2.359 147 G HA2 0.230 4.189 3.960 -0.003 0.000 0.293 147 G HA3 0.230 4.189 3.960 -0.003 0.000 0.293 147 G C -2.958 172.074 174.900 0.221 0.000 1.300 147 G CA -0.016 45.120 45.100 0.059 0.000 0.888 147 G HN 0.422 nan 8.290 nan 0.000 0.541 148 P HA -0.049 nan 4.420 nan 0.000 0.217 148 P C 1.809 179.410 177.300 0.501 0.000 1.148 148 P CA 2.751 66.111 63.100 0.432 0.000 0.828 148 P CB 0.039 31.958 31.700 0.364 0.000 0.783 149 T N -5.671 109.090 114.554 0.346 0.000 3.069 149 T HA 0.277 4.626 4.350 -0.003 0.000 0.252 149 T C 1.306 176.140 174.700 0.224 0.000 1.053 149 T CA 0.132 62.423 62.100 0.318 0.000 0.964 149 T CB -0.036 68.984 68.868 0.252 0.000 1.005 149 T HN 0.074 nan 8.240 nan 0.000 0.532 150 K N 0.204 120.711 120.400 0.177 0.000 2.418 150 K HA 0.268 4.586 4.320 -0.003 0.000 0.208 150 K C -0.694 175.936 176.600 0.050 0.000 1.261 150 K CA 0.162 56.518 56.287 0.114 0.000 0.874 150 K CB 0.704 33.273 32.500 0.116 0.000 1.451 150 K HN 0.181 nan 8.250 nan 0.000 0.466 151 D N 0.344 120.766 120.400 0.036 0.000 2.484 151 D HA 0.247 4.885 4.640 -0.003 0.000 0.206 151 D C -1.795 174.480 176.300 -0.042 0.000 1.322 151 D CA -0.325 53.658 54.000 -0.028 0.000 0.913 151 D CB 0.821 41.633 40.800 0.020 0.000 1.559 151 D HN -0.010 nan 8.370 nan 0.000 0.565 152 I N 5.165 125.616 120.570 -0.198 0.000 2.359 152 I HA 0.399 4.568 4.170 -0.003 0.000 0.284 152 I C -2.125 173.812 176.117 -0.300 0.000 1.018 152 I CA -1.740 59.404 61.300 -0.260 0.000 1.173 152 I CB 1.670 39.460 38.000 -0.350 0.000 1.326 152 I HN 0.139 nan 8.210 nan 0.000 0.462 153 P HA 0.571 nan 4.420 nan 0.000 0.289 153 P C -0.803 176.352 177.300 -0.241 0.000 1.299 153 P CA -0.447 62.500 63.100 -0.255 0.000 0.766 153 P CB 0.854 32.420 31.700 -0.224 0.000 1.226 154 A N -1.354 121.361 122.820 -0.175 0.000 2.566 154 A HA 0.647 4.966 4.320 -0.003 0.000 0.290 154 A C -2.994 174.507 177.584 -0.139 0.000 1.071 154 A CA -1.332 50.619 52.037 -0.143 0.000 0.658 154 A CB 0.298 19.230 19.000 -0.114 0.000 1.285 154 A HN 0.217 nan 8.150 nan 0.000 0.427 155 P HA 0.373 nan 4.420 nan 0.000 0.272 155 P C -0.621 176.599 177.300 -0.132 0.000 1.223 155 P CA 0.202 63.214 63.100 -0.146 0.000 0.784 155 P CB 0.774 32.398 31.700 -0.127 0.000 0.923 156 D N -0.104 120.206 120.400 -0.150 0.000 3.455 156 D HA 0.132 4.770 4.640 -0.003 0.000 0.320 156 D C -0.932 175.283 176.300 -0.141 0.000 1.401 156 D CA -0.328 53.594 54.000 -0.131 0.000 0.982 156 D CB 1.103 41.835 40.800 -0.113 0.000 1.397 156 D HN -0.077 nan 8.370 nan 0.000 0.607 157 V N 2.482 122.306 119.914 -0.150 0.000 2.493 157 V HA -0.039 4.079 4.120 -0.003 0.000 0.292 157 V C -0.103 175.935 176.094 -0.093 0.000 1.016 157 V CA 0.551 62.727 62.300 -0.207 0.000 1.097 157 V CB -0.852 30.799 31.823 -0.287 0.000 0.947 157 V HN 0.604 nan 8.190 nan 0.000 0.479 158 Y N 2.233 122.514 120.300 -0.031 0.000 4.409 158 Y HA -0.209 4.339 4.550 -0.003 0.000 0.228 158 Y C 0.898 176.689 175.900 -0.183 0.000 1.108 158 Y CA 0.833 58.912 58.100 -0.034 0.000 1.955 158 Y CB -2.572 35.931 38.460 0.071 0.000 1.615 158 Y HN 0.903 nan 8.280 nan 0.000 0.665 159 T N -1.495 112.977 114.554 -0.136 0.000 2.916 159 T HA 0.820 5.169 4.350 -0.003 0.000 0.292 159 T C -0.067 174.528 174.700 -0.176 0.000 1.055 159 T CA -0.166 61.756 62.100 -0.296 0.000 1.009 159 T CB 3.426 71.949 68.868 -0.576 0.000 1.118 159 T HN 0.342 nan 8.240 nan 0.000 0.497 160 N N -0.903 117.688 118.700 -0.182 0.000 3.364 160 N HA 0.314 5.052 4.740 -0.003 0.000 0.294 160 N C 0.909 176.308 175.510 -0.185 0.000 1.562 160 N CA -0.260 52.700 53.050 -0.150 0.000 0.862 160 N CB 0.478 38.897 38.487 -0.114 0.000 1.691 160 N HN 0.619 nan 8.380 nan 0.000 0.572 161 S N -1.702 113.891 115.700 -0.179 0.000 2.453 161 S HA -0.168 4.301 4.470 -0.003 0.000 0.231 161 S C 1.528 175.960 174.600 -0.279 0.000 1.005 161 S CA 1.340 59.425 58.200 -0.190 0.000 0.949 161 S CB -0.346 62.761 63.200 -0.156 0.000 0.774 161 S HN 0.600 nan 8.310 nan 0.000 0.510 162 Q N 1.473 121.047 119.800 -0.376 0.000 2.079 162 Q HA 0.029 4.368 4.340 -0.003 0.000 0.200 162 Q C 1.928 177.448 176.000 -0.800 0.000 0.974 162 Q CA 1.605 57.007 55.803 -0.669 0.000 0.840 162 Q CB -0.515 27.786 28.738 -0.728 0.000 0.898 162 Q HN 0.564 nan 8.270 nan 0.000 0.430 163 I N 0.005 120.314 120.570 -0.435 0.000 2.286 163 I HA -0.224 3.945 4.170 -0.003 0.000 0.248 163 I C 1.970 178.045 176.117 -0.071 0.000 1.115 163 I CA 1.133 62.344 61.300 -0.148 0.000 1.392 163 I CB -1.043 36.891 38.000 -0.110 0.000 1.065 163 I HN 0.341 nan 8.210 nan 0.000 0.418 164 M N 0.569 120.081 119.600 -0.146 0.000 2.175 164 M HA -0.091 4.387 4.480 -0.003 0.000 0.264 164 M C 2.536 178.813 176.300 -0.038 0.000 1.063 164 M CA 1.655 56.901 55.300 -0.090 0.000 1.119 164 M CB -1.389 31.135 32.600 -0.126 0.000 1.377 164 M HN 0.230 nan 8.290 nan 0.000 0.415 165 A N -0.257 122.487 122.820 -0.126 0.000 1.898 165 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 165 A C 1.918 179.549 177.584 0.078 0.000 1.181 165 A CA 1.137 53.125 52.037 -0.081 0.000 0.620 165 A CB -0.970 17.905 19.000 -0.209 0.000 0.819 165 A HN 0.550 nan 8.150 nan 0.000 0.442 166 W N -0.082 121.250 121.300 0.053 0.000 2.338 166 W HA -0.159 4.499 4.660 -0.002 0.000 0.304 166 W C 2.448 179.048 176.519 0.134 0.000 1.212 166 W CA 1.218 58.612 57.345 0.081 0.000 1.264 166 W CB -1.110 28.398 29.460 0.080 0.000 1.142 166 W HN 0.325 nan 8.180 nan 0.000 0.512 167 M N -1.020 118.815 119.600 0.392 0.000 2.132 167 M HA -0.207 4.271 4.480 -0.003 0.000 0.263 167 M C 2.314 178.902 176.300 0.479 0.000 1.065 167 M CA 1.342 56.892 55.300 0.417 0.000 1.122 167 M CB -0.796 32.030 32.600 0.376 0.000 1.365 167 M HN -0.140 nan 8.290 nan 0.000 0.411 168 M N 0.820 120.639 119.600 0.366 0.000 2.065 168 M HA -0.247 4.231 4.480 -0.003 0.000 0.259 168 M C 1.480 177.958 176.300 0.297 0.000 1.069 168 M CA 2.317 57.840 55.300 0.373 0.000 1.110 168 M CB -0.771 31.950 32.600 0.202 0.000 1.328 168 M HN 0.216 nan 8.290 nan 0.000 0.405 169 D N -0.163 120.378 120.400 0.235 0.000 2.116 169 D HA -0.263 4.375 4.640 -0.003 0.000 0.193 169 D C 1.821 178.208 176.300 0.146 0.000 0.998 169 D CA 2.067 56.173 54.000 0.177 0.000 0.836 169 D CB -0.082 40.833 40.800 0.192 0.000 0.951 169 D HN 0.441 nan 8.370 nan 0.000 0.449 170 E N -1.189 119.117 120.200 0.178 0.000 2.077 170 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 170 E C 1.927 178.551 176.600 0.041 0.000 0.989 170 E CA 1.049 57.513 56.400 0.107 0.000 0.800 170 E CB -0.626 29.153 29.700 0.133 0.000 0.746 170 E HN 0.549 nan 8.360 nan 0.000 0.452 171 Y N 0.403 120.668 120.300 -0.058 0.000 2.163 171 Y HA -0.167 4.381 4.550 -0.003 0.000 0.288 171 Y C 2.435 178.189 175.900 -0.245 0.000 1.136 171 Y CA 1.959 59.902 58.100 -0.261 0.000 1.147 171 Y CB -0.432 37.678 38.460 -0.583 0.000 0.987 171 Y HN 0.017 nan 8.280 nan 0.000 0.509 172 S N 0.059 115.748 115.700 -0.019 0.000 2.374 172 S HA -0.262 4.206 4.470 -0.003 0.000 0.227 172 S C 1.948 176.440 174.600 -0.180 0.000 1.037 172 S CA 1.678 59.804 58.200 -0.123 0.000 1.024 172 S CB -0.321 62.889 63.200 0.016 0.000 0.861 172 S HN 0.326 nan 8.310 nan 0.000 0.456 173 R N 1.016 121.448 120.500 -0.115 0.000 2.092 173 R HA 0.169 4.508 4.340 -0.003 0.000 0.231 173 R C 2.121 178.324 176.300 -0.161 0.000 1.119 173 R CA 0.826 56.867 56.100 -0.098 0.000 0.970 173 R CB -0.658 29.613 30.300 -0.048 0.000 0.864 173 R HN 0.394 nan 8.270 nan 0.000 0.440 174 L N 0.005 121.078 121.223 -0.250 0.000 2.046 174 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 174 L C 2.063 178.737 176.870 -0.327 0.000 1.077 174 L CA 1.291 55.952 54.840 -0.299 0.000 0.747 174 L CB -0.344 41.467 42.059 -0.413 0.000 0.896 174 L HN 0.112 nan 8.230 nan 0.000 0.432 175 R N 0.332 120.550 120.500 -0.470 0.000 2.276 175 R HA 0.003 4.342 4.340 -0.003 0.000 0.196 175 R C 0.254 176.428 176.300 -0.211 0.000 0.961 175 R CA 0.234 56.057 56.100 -0.461 0.000 1.024 175 R CB -0.113 29.619 30.300 -0.945 0.000 0.940 175 R HN 0.414 nan 8.270 nan 0.000 0.480 176 E N -0.628 119.487 120.200 -0.142 0.000 3.181 176 E HA -0.209 4.140 4.350 -0.003 0.000 0.293 176 E C -0.922 175.782 176.600 0.173 0.000 0.936 176 E CA 0.933 57.348 56.400 0.025 0.000 0.975 176 E CB -1.984 27.756 29.700 0.066 0.000 1.496 176 E HN 0.395 nan 8.360 nan 0.000 0.429 177 F N -1.925 118.023 119.950 -0.005 0.000 2.650 177 F HA 0.485 5.010 4.527 -0.003 0.000 0.310 177 F C -0.712 175.119 175.800 0.052 0.000 1.112 177 F CA -1.607 56.407 58.000 0.023 0.000 0.986 177 F CB 1.079 40.094 39.000 0.026 0.000 1.285 177 F HN -0.366 nan 8.300 nan 0.000 0.440 178 D N 2.176 122.708 120.400 0.221 0.000 2.581 178 D HA 0.159 4.798 4.640 -0.003 0.000 0.238 178 D C -0.143 176.298 176.300 0.235 0.000 1.145 178 D CA 0.678 54.781 54.000 0.172 0.000 0.866 178 D CB 1.066 41.962 40.800 0.161 0.000 1.151 178 D HN 0.609 nan 8.370 nan 0.000 0.500 179 S N 3.378 119.178 115.700 0.167 0.000 2.327 179 S HA 0.161 4.629 4.470 -0.003 0.000 0.203 179 S C -1.568 173.181 174.600 0.250 0.000 1.326 179 S CA -0.866 57.465 58.200 0.219 0.000 1.248 179 S CB 1.192 64.499 63.200 0.179 0.000 1.199 179 S HN 0.368 nan 8.310 nan 0.000 0.422 180 P HA -0.115 nan 4.420 nan 0.000 0.216 180 P C 1.591 178.994 177.300 0.171 0.000 1.150 180 P CA 1.169 64.370 63.100 0.167 0.000 0.843 180 P CB -0.172 31.616 31.700 0.147 0.000 0.787 181 G N -0.967 107.944 108.800 0.185 0.000 2.708 181 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.210 181 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.210 181 G C 1.164 176.267 174.900 0.339 0.000 1.141 181 G CA -0.110 45.128 45.100 0.231 0.000 0.788 181 G HN 0.203 nan 8.290 nan 0.000 0.531 182 F N 0.399 120.390 119.950 0.067 0.000 2.234 182 F HA 0.322 4.847 4.527 -0.003 0.000 0.299 182 F C 0.568 176.326 175.800 -0.070 0.000 1.087 182 F CA -0.097 57.835 58.000 -0.114 0.000 1.340 182 F CB 0.179 38.913 39.000 -0.444 0.000 1.031 182 F HN 0.029 nan 8.300 nan 0.000 0.500 183 I N 0.430 120.797 120.570 -0.337 0.000 2.722 183 I HA 0.271 4.439 4.170 -0.003 0.000 0.292 183 I C -0.576 175.436 176.117 -0.175 0.000 1.267 183 I CA -0.452 60.542 61.300 -0.510 0.000 1.036 183 I CB 1.843 39.354 38.000 -0.816 0.000 1.281 183 I HN 0.098 nan 8.210 nan 0.000 0.423 184 T N 1.659 116.128 114.554 -0.141 0.000 2.922 184 T HA 0.712 5.060 4.350 -0.003 0.000 0.281 184 T C 0.717 175.370 174.700 -0.078 0.000 1.005 184 T CA -0.004 62.065 62.100 -0.051 0.000 0.982 184 T CB 1.574 70.448 68.868 0.011 0.000 1.158 184 T HN 1.435 nan 8.240 nan 0.000 0.566 185 G N 0.452 109.221 108.800 -0.052 0.000 2.132 185 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.234 185 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.234 185 G C -0.100 174.749 174.900 -0.084 0.000 0.989 185 G CA 0.145 45.202 45.100 -0.071 0.000 0.676 185 G HN 0.891 nan 8.290 nan 0.000 0.522 186 K N 0.840 121.198 120.400 -0.070 0.000 2.202 186 K HA 0.422 4.741 4.320 -0.003 0.000 0.264 186 K C -2.140 174.405 176.600 -0.092 0.000 1.010 186 K CA -1.660 54.579 56.287 -0.081 0.000 0.940 186 K CB 0.578 33.045 32.500 -0.055 0.000 0.983 186 K HN 0.033 nan 8.250 nan 0.000 0.475 187 P HA -0.101 nan 4.420 nan 0.000 0.265 187 P C 0.568 177.800 177.300 -0.114 0.000 1.187 187 P CA -0.154 62.880 63.100 -0.111 0.000 0.766 187 P CB 0.356 31.983 31.700 -0.120 0.000 0.820 188 L N 3.881 125.034 121.223 -0.115 0.000 2.081 188 L HA -0.175 4.163 4.340 -0.003 0.000 0.212 188 L C 2.260 179.016 176.870 -0.190 0.000 1.080 188 L CA 1.897 56.648 54.840 -0.148 0.000 0.754 188 L CB -1.811 40.176 42.059 -0.119 0.000 0.893 188 L HN 0.334 nan 8.230 nan 0.000 0.433 189 V N -3.962 115.866 119.914 -0.143 0.000 2.913 189 V HA -0.108 4.010 4.120 -0.003 0.000 0.260 189 V C 1.764 177.777 176.094 -0.135 0.000 1.098 189 V CA 1.004 63.222 62.300 -0.137 0.000 1.121 189 V CB -0.668 31.100 31.823 -0.092 0.000 0.714 189 V HN 0.362 nan 8.190 nan 0.000 0.487 190 L N 1.243 122.391 121.223 -0.125 0.000 2.741 190 L HA 0.595 4.934 4.340 -0.003 0.000 0.237 190 L C 1.487 178.296 176.870 -0.101 0.000 1.178 190 L CA 0.499 55.288 54.840 -0.084 0.000 0.973 190 L CB 0.011 42.042 42.059 -0.046 0.000 1.255 190 L HN 0.577 nan 8.230 nan 0.000 0.498 191 G N 0.054 108.715 108.800 -0.232 0.000 2.141 191 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.195 191 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.195 191 G C 0.511 175.344 174.900 -0.111 0.000 1.012 191 G CA -0.309 44.614 45.100 -0.294 0.000 0.696 191 G HN 0.480 nan 8.290 nan 0.000 0.508 192 G N -0.349 108.367 108.800 -0.140 0.000 2.699 192 G HA2 0.516 4.475 3.960 -0.003 0.000 0.246 192 G HA3 0.516 4.475 3.960 -0.003 0.000 0.246 192 G C 0.375 175.247 174.900 -0.047 0.000 1.219 192 G CA 0.866 45.922 45.100 -0.073 0.000 0.866 192 G HN 1.182 nan 8.290 nan 0.000 0.572 193 S N -0.676 115.023 115.700 -0.002 0.000 2.549 193 S HA 0.404 4.872 4.470 -0.003 0.000 0.297 193 S C 0.115 174.731 174.600 0.027 0.000 1.115 193 S CA -0.747 57.470 58.200 0.029 0.000 1.059 193 S CB 1.066 64.300 63.200 0.057 0.000 1.046 193 S HN 0.548 nan 8.310 nan 0.000 0.506 194 Q N 0.984 120.813 119.800 0.048 0.000 2.471 194 Q HA 0.292 4.630 4.340 -0.003 0.000 0.223 194 Q C 1.289 177.344 176.000 0.091 0.000 1.045 194 Q CA 0.888 56.724 55.803 0.056 0.000 0.956 194 Q CB 0.266 29.046 28.738 0.071 0.000 1.249 194 Q HN 1.285 nan 8.270 nan 0.000 0.549 195 G N 0.853 109.699 108.800 0.076 0.000 2.162 195 G HA2 -0.373 3.586 3.960 -0.003 0.000 0.260 195 G HA3 -0.373 3.586 3.960 -0.003 0.000 0.260 195 G C 0.823 175.757 174.900 0.057 0.000 0.976 195 G CA 0.995 46.147 45.100 0.086 0.000 0.655 195 G HN 0.669 nan 8.290 nan 0.000 0.533 196 R N -0.169 120.350 120.500 0.031 0.000 2.200 196 R HA 0.330 4.668 4.340 -0.003 0.000 0.208 196 R C 1.817 178.098 176.300 -0.032 0.000 1.033 196 R CA 1.441 57.544 56.100 0.005 0.000 1.000 196 R CB -0.179 30.123 30.300 0.002 0.000 0.906 196 R HN 0.286 nan 8.270 nan 0.000 0.462 197 E N 0.757 120.935 120.200 -0.037 0.000 2.152 197 E HA -0.075 4.273 4.350 -0.003 0.000 0.192 197 E C 1.217 177.747 176.600 -0.117 0.000 0.983 197 E CA 1.766 58.128 56.400 -0.064 0.000 0.818 197 E CB 0.288 29.961 29.700 -0.045 0.000 0.758 197 E HN 0.544 nan 8.360 nan 0.000 0.467 198 T N -3.363 111.117 114.554 -0.123 0.000 3.054 198 T HA 0.452 4.800 4.350 -0.003 0.000 0.255 198 T C 1.698 176.265 174.700 -0.222 0.000 1.035 198 T CA 0.288 62.234 62.100 -0.257 0.000 0.941 198 T CB 0.488 69.233 68.868 -0.204 0.000 1.026 198 T HN 0.088 nan 8.240 nan 0.000 0.533 199 A N 2.463 125.215 122.820 -0.113 0.000 1.884 199 A HA -0.132 4.186 4.320 -0.003 0.000 0.219 199 A C 2.489 180.012 177.584 -0.102 0.000 1.197 199 A CA 2.560 54.556 52.037 -0.068 0.000 0.637 199 A CB -1.651 17.329 19.000 -0.034 0.000 0.827 199 A HN 0.529 nan 8.150 nan 0.000 0.450 200 T N 0.081 114.558 114.554 -0.128 0.000 2.708 200 T HA 0.008 4.356 4.350 -0.003 0.000 0.266 200 T C 2.246 176.850 174.700 -0.161 0.000 1.037 200 T CA 1.771 63.798 62.100 -0.121 0.000 1.146 200 T CB -0.541 68.260 68.868 -0.112 0.000 0.865 200 T HN 0.641 nan 8.240 nan 0.000 0.435 201 A N 1.327 123.975 122.820 -0.286 0.000 1.902 201 A HA -0.175 4.144 4.320 -0.003 0.000 0.217 201 A C 2.281 179.706 177.584 -0.265 0.000 1.181 201 A CA 1.632 53.434 52.037 -0.390 0.000 0.623 201 A CB -0.742 17.688 19.000 -0.950 0.000 0.818 201 A HN 0.543 nan 8.150 nan 0.000 0.443 202 Q N -0.812 118.843 119.800 -0.242 0.000 2.135 202 Q HA -0.143 4.195 4.340 -0.003 0.000 0.204 202 Q C 2.158 178.108 176.000 -0.082 0.000 0.981 202 Q CA 1.298 57.055 55.803 -0.076 0.000 0.856 202 Q CB -0.435 28.295 28.738 -0.013 0.000 0.902 202 Q HN 0.710 nan 8.270 nan 0.000 0.425 203 G N -0.069 108.690 108.800 -0.068 0.000 2.402 203 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.216 203 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.216 203 G C 1.490 176.370 174.900 -0.032 0.000 1.162 203 G CA 0.812 45.892 45.100 -0.033 0.000 0.777 203 G HN 0.214 nan 8.290 nan 0.000 0.539 204 V N 1.897 121.783 119.914 -0.046 0.000 2.282 204 V HA -0.246 3.872 4.120 -0.003 0.000 0.249 204 V C 3.368 179.425 176.094 -0.061 0.000 1.057 204 V CA 2.611 64.896 62.300 -0.025 0.000 1.032 204 V CB -1.329 30.484 31.823 -0.016 0.000 0.645 204 V HN 0.662 nan 8.190 nan 0.000 0.447 205 T N -1.258 113.193 114.554 -0.172 0.000 2.821 205 T HA -0.129 4.220 4.350 -0.003 0.000 0.267 205 T C 1.794 176.343 174.700 -0.252 0.000 1.046 205 T CA 1.724 63.592 62.100 -0.387 0.000 1.139 205 T CB -0.562 67.598 68.868 -1.181 0.000 0.871 205 T HN 0.392 nan 8.240 nan 0.000 0.454 206 I N 0.738 121.209 120.570 -0.164 0.000 2.394 206 I HA -0.089 4.079 4.170 -0.003 0.000 0.251 206 I C 2.788 178.845 176.117 -0.100 0.000 1.136 206 I CA 0.658 61.906 61.300 -0.086 0.000 1.425 206 I CB -0.399 37.576 38.000 -0.041 0.000 1.079 206 I HN 0.374 nan 8.210 nan 0.000 0.425 207 C N 0.409 119.681 119.300 -0.046 0.000 2.466 207 C HA -0.058 4.401 4.460 -0.003 0.000 0.278 207 C C 2.707 177.653 174.990 -0.073 0.000 1.288 207 C CA 0.335 59.349 59.018 -0.008 0.000 1.722 207 C CB -0.673 27.174 27.740 0.179 0.000 2.017 207 C HN 0.424 nan 8.230 nan 0.000 0.488 208 I N 1.099 121.661 120.570 -0.014 0.000 2.127 208 I HA -0.261 3.907 4.170 -0.003 0.000 0.241 208 I C 2.514 178.615 176.117 -0.028 0.000 1.075 208 I CA 1.767 63.077 61.300 0.017 0.000 1.334 208 I CB -0.666 37.379 38.000 0.075 0.000 1.040 208 I HN 0.451 nan 8.210 nan 0.000 0.405 209 E N 0.441 120.627 120.200 -0.023 0.000 2.130 209 E HA -0.244 4.104 4.350 -0.003 0.000 0.196 209 E C 2.098 178.585 176.600 -0.188 0.000 0.998 209 E CA 1.197 57.571 56.400 -0.044 0.000 0.806 209 E CB -0.072 29.631 29.700 0.005 0.000 0.738 209 E HN 0.452 nan 8.360 nan 0.000 0.459 210 E N 0.242 120.204 120.200 -0.396 0.000 2.107 210 E HA -0.087 4.261 4.350 -0.003 0.000 0.191 210 E C 2.035 178.244 176.600 -0.652 0.000 0.982 210 E CA 0.881 56.851 56.400 -0.717 0.000 0.809 210 E CB -0.191 28.667 29.700 -1.403 0.000 0.756 210 E HN 0.247 nan 8.360 nan 0.000 0.459 211 A N 1.147 123.703 122.820 -0.440 0.000 1.898 211 A HA -0.114 4.204 4.320 -0.003 0.000 0.216 211 A C 2.612 180.176 177.584 -0.033 0.000 1.181 211 A CA 1.208 53.224 52.037 -0.035 0.000 0.620 211 A CB -0.766 18.323 19.000 0.148 0.000 0.819 211 A HN 0.121 nan 8.150 nan 0.000 0.442 212 V N 0.360 120.242 119.914 -0.054 0.000 2.252 212 V HA -0.355 3.764 4.120 -0.003 0.000 0.249 212 V C 2.526 178.591 176.094 -0.048 0.000 1.056 212 V CA 2.615 64.897 62.300 -0.030 0.000 1.022 212 V CB -0.657 31.155 31.823 -0.017 0.000 0.641 212 V HN 0.612 nan 8.190 nan 0.000 0.445 213 K N -0.388 119.958 120.400 -0.090 0.000 2.044 213 K HA -0.282 4.036 4.320 -0.003 0.000 0.210 213 K C 2.190 178.740 176.600 -0.083 0.000 1.049 213 K CA 1.933 58.167 56.287 -0.089 0.000 0.927 213 K CB -0.300 32.128 32.500 -0.120 0.000 0.713 213 K HN 0.236 nan 8.250 nan 0.000 0.443 214 K N 0.907 121.237 120.400 -0.116 0.000 2.362 214 K HA -0.089 4.229 4.320 -0.003 0.000 0.200 214 K C 1.380 177.977 176.600 -0.004 0.000 1.046 214 K CA 1.039 57.260 56.287 -0.110 0.000 0.952 214 K CB 0.155 32.497 32.500 -0.262 0.000 0.753 214 K HN -0.118 nan 8.250 nan 0.000 0.466 215 K N -0.950 119.457 120.400 0.011 0.000 2.397 215 K HA 0.168 4.487 4.320 -0.003 0.000 0.202 215 K C 0.221 176.833 176.600 0.020 0.000 1.022 215 K CA 0.453 56.762 56.287 0.037 0.000 1.141 215 K CB 0.577 33.107 32.500 0.050 0.000 0.857 215 K HN 0.173 nan 8.250 nan 0.000 0.514 216 G N 1.186 109.988 108.800 0.004 0.000 2.225 216 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.267 216 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.267 216 G C -0.034 174.865 174.900 -0.001 0.000 1.024 216 G CA 0.496 45.596 45.100 0.000 0.000 0.784 216 G HN 0.320 nan 8.290 nan 0.000 0.507 217 I N 0.220 120.789 120.570 -0.002 0.000 2.359 217 I HA 0.289 4.457 4.170 -0.003 0.000 0.294 217 I C 0.625 176.736 176.117 -0.010 0.000 0.987 217 I CA -0.737 60.562 61.300 -0.001 0.000 1.225 217 I CB 1.359 39.364 38.000 0.008 0.000 1.366 217 I HN -0.059 nan 8.210 nan 0.000 0.466 218 K N 5.490 125.882 120.400 -0.013 0.000 2.249 218 K HA 0.238 4.556 4.320 -0.003 0.000 0.280 218 K C 0.962 177.549 176.600 -0.021 0.000 1.033 218 K CA -0.488 55.786 56.287 -0.021 0.000 0.946 218 K CB 1.803 34.288 32.500 -0.024 0.000 1.005 218 K HN 0.608 nan 8.250 nan 0.000 0.469 219 L N 2.968 124.176 121.223 -0.025 0.000 2.013 219 L HA -0.311 4.028 4.340 -0.003 0.000 0.212 219 L C 2.498 179.342 176.870 -0.044 0.000 1.073 219 L CA 1.964 56.789 54.840 -0.024 0.000 0.753 219 L CB -0.276 41.766 42.059 -0.028 0.000 0.890 219 L HN 0.748 nan 8.230 nan 0.000 0.432 220 Q N -1.209 118.555 119.800 -0.060 0.000 2.368 220 Q HA -0.202 4.137 4.340 -0.003 0.000 0.210 220 Q C 1.132 177.100 176.000 -0.054 0.000 0.982 220 Q CA 1.740 57.500 55.803 -0.073 0.000 0.884 220 Q CB -0.345 28.348 28.738 -0.074 0.000 0.933 220 Q HN 0.476 nan 8.270 nan 0.000 0.460 221 N N 0.376 119.054 118.700 -0.036 0.000 2.280 221 N HA 0.214 4.952 4.740 -0.003 0.000 0.192 221 N C -0.326 175.177 175.510 -0.013 0.000 1.109 221 N CA 0.597 53.633 53.050 -0.025 0.000 0.855 221 N CB 0.560 39.037 38.487 -0.018 0.000 0.974 221 N HN 0.355 nan 8.380 nan 0.000 0.482 222 A N 1.239 124.053 122.820 -0.009 0.000 2.425 222 A HA 0.422 4.740 4.320 -0.003 0.000 0.249 222 A C 0.186 177.777 177.584 0.013 0.000 1.084 222 A CA -0.141 51.901 52.037 0.010 0.000 0.781 222 A CB 0.343 19.355 19.000 0.021 0.000 1.019 222 A HN 0.164 nan 8.150 nan 0.000 0.490 223 R N 0.879 121.395 120.500 0.027 0.000 2.387 223 R HA 0.666 5.005 4.340 -0.003 0.000 0.314 223 R C -1.018 175.318 176.300 0.059 0.000 0.958 223 R CA -0.241 55.880 56.100 0.035 0.000 0.846 223 R CB 1.859 32.178 30.300 0.032 0.000 1.147 223 R HN 0.699 nan 8.270 nan 0.000 0.447 224 I N 3.738 124.348 120.570 0.067 0.000 2.499 224 I HA 0.425 4.593 4.170 -0.003 0.000 0.288 224 I C -1.128 175.048 176.117 0.098 0.000 1.048 224 I CA -0.907 60.445 61.300 0.086 0.000 1.062 224 I CB 1.382 39.440 38.000 0.096 0.000 1.238 224 I HN 0.596 nan 8.210 nan 0.000 0.426 225 I N 8.155 128.789 120.570 0.106 0.000 2.336 225 I HA 0.390 4.558 4.170 -0.003 0.000 0.292 225 I C -0.565 175.611 176.117 0.098 0.000 0.991 225 I CA -0.417 60.949 61.300 0.109 0.000 1.227 225 I CB 1.330 39.397 38.000 0.112 0.000 1.366 225 I HN 0.391 nan 8.210 nan 0.000 0.466 226 I N 6.232 126.865 120.570 0.104 0.000 2.411 226 I HA 0.241 4.410 4.170 -0.003 0.000 0.284 226 I C -0.192 175.992 176.117 0.111 0.000 1.012 226 I CA -0.589 60.782 61.300 0.119 0.000 1.119 226 I CB 1.333 39.431 38.000 0.163 0.000 1.261 226 I HN 0.521 nan 8.210 nan 0.000 0.448 227 Q N 4.918 124.774 119.800 0.094 0.000 2.293 227 Q HA 0.466 4.804 4.340 -0.003 0.000 0.263 227 Q C 0.288 176.357 176.000 0.115 0.000 1.002 227 Q CA -0.027 55.828 55.803 0.086 0.000 0.910 227 Q CB 1.351 30.127 28.738 0.063 0.000 1.185 227 Q HN 0.935 nan 8.270 nan 0.000 0.401 228 G N 2.280 111.164 108.800 0.140 0.000 3.067 228 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.686 228 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.686 228 G C -1.019 174.055 174.900 0.291 0.000 1.119 228 G CA -0.912 44.291 45.100 0.173 0.000 0.790 228 G HN 0.559 nan 8.290 nan 0.000 0.605 229 F N 3.108 123.096 119.950 0.064 0.000 2.805 229 F HA 0.502 5.027 4.527 -0.003 0.000 0.317 229 F C 1.413 177.255 175.800 0.070 0.000 1.146 229 F CA 0.120 58.160 58.000 0.068 0.000 1.265 229 F CB 0.238 39.278 39.000 0.068 0.000 0.992 229 F HN 0.816 nan 8.300 nan 0.000 0.511 230 G N 0.469 109.315 108.800 0.077 0.000 2.468 230 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.264 230 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.264 230 G C 0.990 175.856 174.900 -0.056 0.000 1.460 230 G CA -0.141 44.965 45.100 0.011 0.000 1.060 230 G HN 0.346 nan 8.290 nan 0.000 0.543 231 N N -0.153 118.529 118.700 -0.030 0.000 2.188 231 N HA -0.094 4.645 4.740 -0.003 0.000 0.184 231 N C 2.501 178.020 175.510 0.015 0.000 1.018 231 N CA 0.790 53.827 53.050 -0.022 0.000 0.858 231 N CB -0.047 38.424 38.487 -0.027 0.000 0.989 231 N HN 0.444 nan 8.380 nan 0.000 0.426 232 A N 1.071 123.895 122.820 0.007 0.000 1.873 232 A HA -0.015 4.304 4.320 -0.003 0.000 0.215 232 A C 2.339 179.980 177.584 0.096 0.000 1.186 232 A CA 1.812 53.862 52.037 0.022 0.000 0.616 232 A CB -1.168 17.834 19.000 0.004 0.000 0.823 232 A HN 0.379 nan 8.150 nan 0.000 0.442 233 G N -0.267 108.582 108.800 0.082 0.000 2.394 233 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.214 233 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.214 233 G C 2.006 176.967 174.900 0.102 0.000 1.176 233 G CA 1.736 46.917 45.100 0.136 0.000 0.786 233 G HN 0.876 nan 8.290 nan 0.000 0.533 234 S N -0.060 115.565 115.700 -0.125 0.000 2.423 234 S HA -0.059 4.409 4.470 -0.003 0.000 0.231 234 S C 2.111 176.677 174.600 -0.056 0.000 1.014 234 S CA 1.239 59.223 58.200 -0.361 0.000 0.965 234 S CB -0.428 62.348 63.200 -0.706 0.000 0.785 234 S HN 0.301 nan 8.310 nan 0.000 0.495 235 F N 1.966 121.872 119.950 -0.072 0.000 2.060 235 F HA 0.110 4.636 4.527 -0.003 0.000 0.295 235 F C 2.037 177.882 175.800 0.076 0.000 1.120 235 F CA 1.218 59.216 58.000 -0.004 0.000 1.205 235 F CB -0.662 38.329 39.000 -0.016 0.000 0.986 235 F HN 0.165 nan 8.300 nan 0.000 0.470 236 L N 0.343 121.776 121.223 0.351 0.000 1.991 236 L HA -0.377 3.961 4.340 -0.003 0.000 0.221 236 L C 2.766 179.771 176.870 0.225 0.000 1.079 236 L CA 1.928 56.929 54.840 0.269 0.000 0.778 236 L CB -1.086 41.109 42.059 0.226 0.000 0.893 236 L HN 0.345 nan 8.230 nan 0.000 0.437 237 A N -0.857 122.082 122.820 0.197 0.000 1.873 237 A HA -0.305 4.013 4.320 -0.003 0.000 0.218 237 A C 2.378 180.052 177.584 0.151 0.000 1.193 237 A CA 2.254 54.416 52.037 0.209 0.000 0.629 237 A CB -0.621 18.569 19.000 0.317 0.000 0.826 237 A HN 0.396 nan 8.150 nan 0.000 0.447 238 K N -1.485 118.952 120.400 0.062 0.000 2.032 238 K HA -0.191 4.128 4.320 -0.003 0.000 0.209 238 K C 1.886 178.488 176.600 0.003 0.000 1.048 238 K CA 1.836 58.125 56.287 0.004 0.000 0.927 238 K CB -0.383 32.052 32.500 -0.108 0.000 0.712 238 K HN 0.468 nan 8.250 nan 0.000 0.441 239 F N 1.328 121.163 119.950 -0.190 0.000 2.126 239 F HA -0.268 4.258 4.527 -0.003 0.000 0.299 239 F C 2.113 177.884 175.800 -0.049 0.000 1.096 239 F CA 1.489 59.385 58.000 -0.173 0.000 1.255 239 F CB -0.074 38.804 39.000 -0.203 0.000 0.997 239 F HN 0.017 nan 8.300 nan 0.000 0.479 240 M N -0.464 119.165 119.600 0.048 0.000 2.123 240 M HA -0.192 4.286 4.480 -0.003 0.000 0.263 240 M C 2.431 178.674 176.300 -0.095 0.000 1.069 240 M CA 1.635 56.921 55.300 -0.024 0.000 1.133 240 M CB -1.815 30.875 32.600 0.149 0.000 1.356 240 M HN 0.347 nan 8.290 nan 0.000 0.415 241 H N 0.582 119.606 119.070 -0.076 0.000 2.352 241 H HA -0.165 4.389 4.556 -0.002 0.000 0.299 241 H C 0.939 176.191 175.328 -0.126 0.000 1.097 241 H CA 1.874 57.878 56.048 -0.073 0.000 1.311 241 H CB 0.164 29.911 29.762 -0.025 0.000 1.377 241 H HN 0.275 nan 8.280 nan 0.000 0.504 242 D N 0.087 120.424 120.400 -0.105 0.000 2.269 242 D HA -0.007 4.631 4.640 -0.003 0.000 0.208 242 D C 1.965 178.094 176.300 -0.284 0.000 0.963 242 D CA 0.843 54.743 54.000 -0.167 0.000 0.864 242 D CB -0.225 40.496 40.800 -0.131 0.000 0.936 242 D HN 0.430 nan 8.370 nan 0.000 0.505 243 A N -0.312 122.259 122.820 -0.414 0.000 2.167 243 A HA 0.366 4.684 4.320 -0.003 0.000 0.214 243 A C 1.925 179.346 177.584 -0.272 0.000 1.151 243 A CA 1.341 53.126 52.037 -0.421 0.000 0.735 243 A CB -0.146 18.483 19.000 -0.618 0.000 0.802 243 A HN 0.266 nan 8.150 nan 0.000 0.467 244 G N -2.111 106.526 108.800 -0.271 0.000 2.213 244 G HA2 0.087 4.046 3.960 -0.003 0.000 0.236 244 G HA3 0.087 4.046 3.960 -0.003 0.000 0.236 244 G C 0.606 175.392 174.900 -0.190 0.000 0.991 244 G CA 0.354 45.317 45.100 -0.228 0.000 0.629 244 G HN 1.546 nan 8.290 nan 0.000 0.517 245 A N 0.092 122.815 122.820 -0.163 0.000 2.366 245 A HA 0.599 4.917 4.320 -0.003 0.000 0.250 245 A C 0.523 178.060 177.584 -0.077 0.000 1.099 245 A CA 0.658 52.641 52.037 -0.090 0.000 0.794 245 A CB 0.282 19.257 19.000 -0.041 0.000 1.056 245 A HN 0.401 nan 8.150 nan 0.000 0.499 246 K N 0.622 121.004 120.400 -0.031 0.000 2.293 246 K HA 0.430 4.748 4.320 -0.003 0.000 0.267 246 K C -1.314 175.303 176.600 0.028 0.000 1.010 246 K CA -0.444 55.841 56.287 -0.004 0.000 0.875 246 K CB 1.622 34.109 32.500 -0.023 0.000 1.106 246 K HN 0.372 nan 8.250 nan 0.000 0.450 247 V N 6.067 126.020 119.914 0.066 0.000 2.356 247 V HA 0.065 4.183 4.120 -0.003 0.000 0.258 247 V C 1.133 177.230 176.094 0.006 0.000 1.065 247 V CA -0.109 62.229 62.300 0.063 0.000 0.935 247 V CB -0.285 31.599 31.823 0.103 0.000 1.061 247 V HN 0.739 nan 8.190 nan 0.000 0.484 248 I N 1.484 122.048 120.570 -0.011 0.000 3.956 248 I HA 0.618 4.787 4.170 -0.003 0.000 0.333 248 I C 0.839 176.907 176.117 -0.081 0.000 1.302 248 I CA 0.182 61.413 61.300 -0.115 0.000 1.122 248 I CB 0.499 38.402 38.000 -0.160 0.000 1.013 248 I HN 0.546 nan 8.210 nan 0.000 0.405 249 G N 2.735 111.564 108.800 0.049 0.000 2.739 249 G HA2 0.622 4.580 3.960 -0.003 0.000 0.292 249 G HA3 0.622 4.580 3.960 -0.003 0.000 0.292 249 G C -1.079 173.843 174.900 0.036 0.000 1.444 249 G CA -0.559 44.608 45.100 0.112 0.000 1.144 249 G HN 0.344 nan 8.290 nan 0.000 0.550 250 I N -0.183 120.361 120.570 -0.044 0.000 3.067 250 I HA 0.971 5.139 4.170 -0.003 0.000 0.312 250 I C -0.072 175.999 176.117 -0.077 0.000 1.073 250 I CA -1.208 60.036 61.300 -0.094 0.000 1.016 250 I CB 2.659 40.455 38.000 -0.339 0.000 1.227 250 I HN 0.620 nan 8.210 nan 0.000 0.456 251 S N 0.507 116.182 115.700 -0.042 0.000 2.565 251 S HA 0.719 5.187 4.470 -0.003 0.000 0.269 251 S C -1.584 173.050 174.600 0.056 0.000 1.153 251 S CA -0.762 57.436 58.200 -0.003 0.000 0.835 251 S CB 1.734 64.950 63.200 0.026 0.000 1.122 251 S HN 0.948 nan 8.310 nan 0.000 0.462 252 D N 0.480 120.919 120.400 0.066 0.000 2.727 252 D HA 0.729 5.367 4.640 -0.003 0.000 0.264 252 D C 1.414 177.760 176.300 0.076 0.000 1.101 252 D CA -0.353 53.711 54.000 0.107 0.000 1.122 252 D CB 0.416 41.302 40.800 0.143 0.000 1.390 252 D HN 0.725 nan 8.370 nan 0.000 0.606 253 A N -0.116 122.749 122.820 0.076 0.000 1.927 253 A HA -0.265 4.053 4.320 -0.003 0.000 0.220 253 A C 1.627 179.236 177.584 0.043 0.000 1.185 253 A CA 1.859 53.927 52.037 0.053 0.000 0.639 253 A CB -1.018 18.009 19.000 0.046 0.000 0.820 253 A HN 0.549 nan 8.150 nan 0.000 0.451 254 N N -0.469 118.260 118.700 0.048 0.000 2.494 254 N HA 0.261 4.999 4.740 -0.003 0.000 0.182 254 N C 0.812 176.346 175.510 0.041 0.000 1.076 254 N CA 1.160 54.235 53.050 0.042 0.000 0.908 254 N CB 0.244 38.759 38.487 0.047 0.000 0.967 254 N HN 0.729 nan 8.380 nan 0.000 0.449 255 G N -1.969 106.855 108.800 0.040 0.000 2.369 255 G HA2 0.313 4.271 3.960 -0.003 0.000 0.295 255 G HA3 0.313 4.271 3.960 -0.003 0.000 0.295 255 G C -0.889 174.025 174.900 0.023 0.000 1.298 255 G CA -0.508 44.611 45.100 0.032 0.000 0.940 255 G HN 0.228 nan 8.290 nan 0.000 0.536 256 G N -0.850 107.959 108.800 0.015 0.000 2.371 256 G HA2 0.675 4.633 3.960 -0.003 0.000 0.326 256 G HA3 0.675 4.633 3.960 -0.003 0.000 0.326 256 G C -0.372 174.525 174.900 -0.005 0.000 1.127 256 G CA -0.655 44.448 45.100 0.005 0.000 0.885 256 G HN 0.728 nan 8.290 nan 0.000 0.477 257 L N 1.640 122.837 121.223 -0.043 0.000 2.313 257 L HA 0.431 4.770 4.340 -0.003 0.000 0.283 257 L C -1.082 175.799 176.870 0.018 0.000 1.013 257 L CA -1.020 53.774 54.840 -0.077 0.000 0.816 257 L CB 1.799 43.709 42.059 -0.248 0.000 1.236 257 L HN 0.549 nan 8.230 nan 0.000 0.419 258 Y N 4.032 124.270 120.300 -0.102 0.000 2.391 258 Y HA 0.515 5.063 4.550 -0.003 0.000 0.341 258 Y C -0.821 175.036 175.900 -0.072 0.000 0.965 258 Y CA -0.819 57.238 58.100 -0.073 0.000 1.067 258 Y CB 1.623 40.056 38.460 -0.045 0.000 1.199 258 Y HN 0.539 nan 8.280 nan 0.000 0.450 259 N N 8.119 126.412 118.700 -0.679 0.000 2.571 259 N HA 0.297 5.035 4.740 -0.003 0.000 0.286 259 N C -2.604 172.526 175.510 -0.634 0.000 1.138 259 N CA -2.053 50.669 53.050 -0.547 0.000 0.859 259 N CB 2.427 40.746 38.487 -0.280 0.000 1.414 259 N HN 0.339 nan 8.380 nan 0.000 0.529 260 P HA -0.033 nan 4.420 nan 0.000 0.222 260 P C 0.127 177.305 177.300 -0.203 0.000 1.147 260 P CA 1.018 63.877 63.100 -0.401 0.000 0.790 260 P CB 0.534 32.123 31.700 -0.185 0.000 0.780 261 D N -0.441 119.857 120.400 -0.170 0.000 2.347 261 D HA 0.186 4.825 4.640 -0.003 0.000 0.215 261 D C 1.250 177.493 176.300 -0.095 0.000 0.976 261 D CA 1.003 54.941 54.000 -0.105 0.000 0.884 261 D CB -0.126 40.624 40.800 -0.082 0.000 0.915 261 D HN 0.213 nan 8.370 nan 0.000 0.526 262 G N 0.162 108.885 108.800 -0.130 0.000 2.885 262 G HA2 -0.087 3.872 3.960 -0.003 0.000 0.685 262 G HA3 -0.087 3.872 3.960 -0.003 0.000 0.685 262 G C -0.862 173.987 174.900 -0.084 0.000 1.216 262 G CA -0.962 44.087 45.100 -0.086 0.000 0.790 262 G HN 0.114 nan 8.290 nan 0.000 0.631 263 L N 1.269 122.446 121.223 -0.076 0.000 2.399 263 L HA 0.428 4.766 4.340 -0.003 0.000 0.266 263 L C 0.549 177.401 176.870 -0.030 0.000 1.114 263 L CA -0.818 53.970 54.840 -0.086 0.000 0.804 263 L CB 1.087 43.072 42.059 -0.123 0.000 1.146 263 L HN 0.610 nan 8.230 nan 0.000 0.451 264 D N 2.186 122.565 120.400 -0.035 0.000 2.455 264 D HA 0.059 4.697 4.640 -0.003 0.000 0.234 264 D C 1.004 177.295 176.300 -0.015 0.000 1.224 264 D CA -0.063 53.932 54.000 -0.007 0.000 0.999 264 D CB 0.569 41.377 40.800 0.013 0.000 1.072 264 D HN 0.272 nan 8.370 nan 0.000 0.514 265 I N 4.822 125.294 120.570 -0.164 0.000 2.252 265 I HA -0.127 4.041 4.170 -0.003 0.000 0.245 265 I C -0.689 175.362 176.117 -0.111 0.000 1.102 265 I CA 0.433 61.643 61.300 -0.149 0.000 1.385 265 I CB -1.945 35.925 38.000 -0.217 0.000 1.064 265 I HN 0.335 nan 8.210 nan 0.000 0.414 266 P HA -0.226 nan 4.420 nan 0.000 0.216 266 P C 1.934 179.261 177.300 0.046 0.000 1.153 266 P CA 1.530 64.585 63.100 -0.075 0.000 0.858 266 P CB -0.231 31.433 31.700 -0.061 0.000 0.789 267 Y N 0.145 120.434 120.300 -0.019 0.000 2.145 267 Y HA -0.167 4.381 4.550 -0.003 0.000 0.286 267 Y C 2.094 178.052 175.900 0.096 0.000 1.145 267 Y CA 1.468 59.592 58.100 0.040 0.000 1.148 267 Y CB -0.832 37.657 38.460 0.048 0.000 0.981 267 Y HN -0.223 nan 8.280 nan 0.000 0.507 268 L N -0.794 120.514 121.223 0.142 0.000 2.141 268 L HA -0.221 4.118 4.340 -0.003 0.000 0.209 268 L C 2.154 179.189 176.870 0.276 0.000 1.094 268 L CA 0.451 55.384 54.840 0.155 0.000 0.763 268 L CB -0.538 41.570 42.059 0.082 0.000 0.908 268 L HN 0.292 nan 8.230 nan 0.000 0.437 269 L N -0.219 121.136 121.223 0.219 0.000 2.083 269 L HA -0.231 4.107 4.340 -0.003 0.000 0.209 269 L C 1.929 178.803 176.870 0.006 0.000 1.083 269 L CA 1.793 56.690 54.840 0.095 0.000 0.752 269 L CB -0.925 41.142 42.059 0.014 0.000 0.899 269 L HN 0.210 nan 8.230 nan 0.000 0.433 270 D N -1.363 119.010 120.400 -0.046 0.000 2.277 270 D HA -0.085 4.553 4.640 -0.003 0.000 0.208 270 D C 1.905 178.139 176.300 -0.109 0.000 0.962 270 D CA 0.660 54.611 54.000 -0.082 0.000 0.865 270 D CB 0.280 41.024 40.800 -0.093 0.000 0.939 270 D HN 0.162 nan 8.370 nan 0.000 0.510 271 K N 0.422 120.733 120.400 -0.148 0.000 2.354 271 K HA 0.101 4.419 4.320 -0.003 0.000 0.194 271 K C 0.244 176.850 176.600 0.011 0.000 1.038 271 K CA -0.165 56.041 56.287 -0.135 0.000 1.052 271 K CB 0.618 32.931 32.500 -0.312 0.000 0.861 271 K HN 0.208 nan 8.250 nan 0.000 0.535 272 R N 2.586 123.147 120.500 0.103 0.000 2.623 272 R HA -0.005 4.333 4.340 -0.003 0.000 0.271 272 R C -0.216 176.138 176.300 0.090 0.000 1.043 272 R CA -0.148 56.059 56.100 0.179 0.000 1.083 272 R CB 0.028 30.492 30.300 0.272 0.000 0.974 272 R HN -0.101 nan 8.270 nan 0.000 0.436 273 D N 1.602 122.075 120.400 0.122 0.000 2.478 273 D HA -0.031 4.607 4.640 -0.003 0.000 0.269 273 D C 0.729 177.046 176.300 0.028 0.000 1.232 273 D CA -0.404 53.654 54.000 0.097 0.000 1.059 273 D CB 0.654 41.568 40.800 0.191 0.000 1.104 273 D HN 0.569 nan 8.370 nan 0.000 0.566 274 S N -1.423 114.213 115.700 -0.107 0.000 2.547 274 S HA -0.062 4.407 4.470 -0.003 0.000 0.235 274 S C 0.848 175.172 174.600 -0.461 0.000 0.980 274 S CA 0.138 58.138 58.200 -0.333 0.000 0.941 274 S CB -0.847 62.062 63.200 -0.484 0.000 0.763 274 S HN 0.449 nan 8.310 nan 0.000 0.532 275 F N 1.392 121.356 119.950 0.023 0.000 2.639 275 F HA 0.499 5.025 4.527 -0.003 0.000 0.302 275 F C 1.667 177.494 175.800 0.045 0.000 1.097 275 F CA -0.376 57.643 58.000 0.030 0.000 1.294 275 F CB 0.017 39.038 39.000 0.034 0.000 1.027 275 F HN 0.275 nan 8.300 nan 0.000 0.550 276 G N 0.941 109.837 108.800 0.160 0.000 2.198 276 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.260 276 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.260 276 G C 0.101 175.158 174.900 0.262 0.000 1.025 276 G CA -0.077 45.119 45.100 0.159 0.000 0.769 276 G HN 0.119 nan 8.290 nan 0.000 0.507 277 M N -0.697 119.057 119.600 0.256 0.000 2.472 277 M HA 0.876 5.355 4.480 -0.003 0.000 0.331 277 M C 0.349 176.783 176.300 0.224 0.000 1.170 277 M CA -0.896 54.539 55.300 0.226 0.000 1.009 277 M CB 1.606 34.314 32.600 0.179 0.000 1.672 277 M HN 0.376 nan 8.290 nan 0.000 0.453 278 V N 0.995 121.028 119.914 0.199 0.000 3.256 278 V HA 0.407 4.526 4.120 -0.003 0.000 0.292 278 V C 0.278 176.496 176.094 0.207 0.000 1.736 278 V CA 1.142 63.567 62.300 0.209 0.000 1.009 278 V CB 1.740 33.714 31.823 0.252 0.000 1.130 278 V HN 1.080 nan 8.190 nan 0.000 0.484 279 T N -0.185 114.585 114.554 0.359 0.000 11.472 279 T HA -0.247 4.102 4.350 -0.003 0.000 0.387 279 T C 0.707 175.567 174.700 0.267 0.000 1.670 279 T CA 2.050 64.349 62.100 0.332 0.000 2.698 279 T CB -1.717 67.222 68.868 0.118 0.000 2.581 279 T HN 0.951 nan 8.240 nan 0.000 0.809 280 N N 1.553 120.343 118.700 0.150 0.000 2.494 280 N HA 0.347 5.085 4.740 -0.003 0.000 0.182 280 N C 1.560 177.065 175.510 -0.007 0.000 1.076 280 N CA 0.973 54.066 53.050 0.071 0.000 0.908 280 N CB -0.391 38.123 38.487 0.044 0.000 0.967 280 N HN 0.700 nan 8.380 nan 0.000 0.449 281 L N -0.728 120.439 121.223 -0.093 0.000 2.599 281 L HA 0.160 4.498 4.340 -0.003 0.000 0.230 281 L C -0.535 175.925 176.870 -0.683 0.000 1.141 281 L CA 0.312 54.912 54.840 -0.400 0.000 0.877 281 L CB -0.238 41.493 42.059 -0.547 0.000 1.009 281 L HN -0.031 nan 8.230 nan 0.000 0.447 282 F N -1.679 118.292 119.950 0.036 0.000 2.565 282 F HA 0.201 4.727 4.527 -0.003 0.000 0.313 282 F C 1.160 176.972 175.800 0.021 0.000 1.091 282 F CA -0.902 57.116 58.000 0.031 0.000 0.915 282 F CB 1.603 40.620 39.000 0.028 0.000 1.208 282 F HN -0.240 nan 8.300 nan 0.000 0.453 283 T N -3.806 110.866 114.554 0.195 0.000 3.107 283 T HA 0.043 4.391 4.350 -0.003 0.000 0.249 283 T C 0.271 175.034 174.700 0.104 0.000 1.096 283 T CA 0.451 62.619 62.100 0.113 0.000 1.012 283 T CB -0.666 68.246 68.868 0.073 0.000 0.977 283 T HN 0.538 nan 8.240 nan 0.000 0.527 284 D N 0.996 121.472 120.400 0.127 0.000 2.615 284 D HA 0.320 4.959 4.640 -0.003 0.000 0.236 284 D C -0.059 176.276 176.300 0.058 0.000 1.233 284 D CA -0.556 53.489 54.000 0.076 0.000 0.829 284 D CB -0.052 40.783 40.800 0.059 0.000 1.024 284 D HN 0.233 nan 8.370 nan 0.000 0.490 285 V N 1.454 121.410 119.914 0.070 0.000 2.775 285 V HA 0.279 4.397 4.120 -0.003 0.000 0.299 285 V C 0.860 176.977 176.094 0.037 0.000 1.062 285 V CA -0.645 61.687 62.300 0.054 0.000 1.063 285 V CB 0.741 32.608 31.823 0.074 0.000 0.994 285 V HN 0.323 nan 8.190 nan 0.000 0.483 286 I N 0.658 121.245 120.570 0.027 0.000 3.237 286 I HA 0.773 4.942 4.170 -0.003 0.000 0.308 286 I C 0.393 176.517 176.117 0.011 0.000 1.093 286 I CA -0.729 60.580 61.300 0.015 0.000 1.001 286 I CB 2.138 40.140 38.000 0.004 0.000 1.245 286 I HN 0.634 nan 8.210 nan 0.000 0.485 287 T N -1.029 113.526 114.554 0.002 0.000 2.904 287 T HA 0.261 4.609 4.350 -0.003 0.000 0.290 287 T C 0.548 175.247 174.700 -0.002 0.000 1.018 287 T CA -0.229 61.873 62.100 0.003 0.000 1.075 287 T CB 0.881 69.749 68.868 0.001 0.000 0.986 287 T HN 0.730 nan 8.240 nan 0.000 0.523 288 N N 0.702 119.405 118.700 0.006 0.000 2.137 288 N HA -0.126 4.612 4.740 -0.003 0.000 0.190 288 N C 1.656 177.164 175.510 -0.003 0.000 1.017 288 N CA 1.468 54.522 53.050 0.006 0.000 0.859 288 N CB -0.180 38.316 38.487 0.016 0.000 1.002 288 N HN 0.712 nan 8.380 nan 0.000 0.428 289 E N 0.520 120.717 120.200 -0.005 0.000 2.152 289 E HA -0.102 4.246 4.350 -0.003 0.000 0.192 289 E C 1.585 178.171 176.600 -0.023 0.000 0.983 289 E CA 0.808 57.203 56.400 -0.009 0.000 0.818 289 E CB -0.043 29.655 29.700 -0.005 0.000 0.758 289 E HN 0.441 nan 8.360 nan 0.000 0.467 290 E N 0.086 120.268 120.200 -0.030 0.000 2.072 290 E HA -0.152 4.196 4.350 -0.003 0.000 0.191 290 E C 1.915 178.460 176.600 -0.093 0.000 0.985 290 E CA 0.581 56.948 56.400 -0.055 0.000 0.801 290 E CB -0.116 29.553 29.700 -0.051 0.000 0.750 290 E HN 0.088 nan 8.360 nan 0.000 0.452 291 L N 1.185 122.360 121.223 -0.079 0.000 2.043 291 L HA -0.204 4.135 4.340 -0.003 0.000 0.212 291 L C 2.003 178.822 176.870 -0.084 0.000 1.075 291 L CA 1.554 56.336 54.840 -0.097 0.000 0.752 291 L CB -0.331 41.710 42.059 -0.031 0.000 0.891 291 L HN 0.150 nan 8.230 nan 0.000 0.432 292 L N -0.891 120.305 121.223 -0.046 0.000 2.187 292 L HA -0.221 4.117 4.340 -0.003 0.000 0.213 292 L C 2.116 178.961 176.870 -0.042 0.000 1.100 292 L CA 1.471 56.294 54.840 -0.028 0.000 0.765 292 L CB -0.634 41.417 42.059 -0.014 0.000 0.904 292 L HN 0.423 nan 8.230 nan 0.000 0.437 293 E N -0.737 119.422 120.200 -0.068 0.000 2.452 293 E HA 0.015 4.363 4.350 -0.003 0.000 0.197 293 E C 0.398 176.933 176.600 -0.109 0.000 1.022 293 E CA -0.221 56.139 56.400 -0.067 0.000 0.890 293 E CB 0.369 30.038 29.700 -0.051 0.000 0.918 293 E HN 0.139 nan 8.360 nan 0.000 0.496 294 K N 2.099 122.378 120.400 -0.201 0.000 2.414 294 K HA -0.005 4.313 4.320 -0.003 0.000 0.272 294 K C -0.333 176.181 176.600 -0.143 0.000 0.993 294 K CA 0.112 56.195 56.287 -0.339 0.000 0.964 294 K CB 0.411 32.401 32.500 -0.850 0.000 0.925 294 K HN -0.067 nan 8.250 nan 0.000 0.487 295 D N 0.638 121.006 120.400 -0.053 0.000 2.372 295 D HA 0.341 4.979 4.640 -0.003 0.000 0.243 295 D C -0.517 175.857 176.300 0.123 0.000 1.121 295 D CA -0.070 53.961 54.000 0.052 0.000 0.898 295 D CB 0.378 41.222 40.800 0.074 0.000 1.202 295 D HN 0.617 nan 8.370 nan 0.000 0.428 296 C N 1.370 120.724 119.300 0.090 0.000 3.056 296 C HA 0.295 4.753 4.460 -0.003 0.000 0.336 296 C C 0.289 175.318 174.990 0.065 0.000 1.356 296 C CA -0.692 58.382 59.018 0.094 0.000 1.216 296 C CB 0.387 28.196 27.740 0.114 0.000 1.391 296 C HN 0.615 nan 8.230 nan 0.000 0.445 297 D N 0.554 120.991 120.400 0.061 0.000 2.197 297 D HA 0.222 4.861 4.640 -0.003 0.000 0.212 297 D C 0.313 176.647 176.300 0.058 0.000 0.963 297 D CA 1.536 55.568 54.000 0.053 0.000 0.864 297 D CB 0.258 41.086 40.800 0.045 0.000 1.009 297 D HN 0.641 nan 8.370 nan 0.000 0.479 298 I N 1.471 122.080 120.570 0.065 0.000 2.436 298 I HA 0.234 4.402 4.170 -0.003 0.000 0.289 298 I C -0.661 175.499 176.117 0.072 0.000 1.010 298 I CA -0.481 60.861 61.300 0.070 0.000 1.098 298 I CB 2.967 41.013 38.000 0.076 0.000 1.266 298 I HN -0.180 nan 8.210 nan 0.000 0.434 299 L N 7.242 128.504 121.223 0.064 0.000 2.305 299 L HA 0.589 4.928 4.340 -0.003 0.000 0.284 299 L C -1.020 175.887 176.870 0.062 0.000 1.013 299 L CA -0.726 54.150 54.840 0.060 0.000 0.819 299 L CB 1.734 43.819 42.059 0.044 0.000 1.227 299 L HN 0.339 nan 8.230 nan 0.000 0.417 300 V N 6.540 126.495 119.914 0.069 0.000 2.284 300 V HA 0.307 4.425 4.120 -0.003 0.000 0.274 300 V C -2.054 174.077 176.094 0.061 0.000 1.023 300 V CA -1.525 60.816 62.300 0.068 0.000 0.808 300 V CB 1.100 32.973 31.823 0.084 0.000 1.035 300 V HN 0.650 nan 8.190 nan 0.000 0.445 301 P HA 0.254 nan 4.420 nan 0.000 0.272 301 P C -0.068 177.257 177.300 0.040 0.000 1.240 301 P CA -0.102 63.021 63.100 0.039 0.000 0.791 301 P CB 0.706 32.422 31.700 0.026 0.000 0.978 302 A N 1.090 123.933 122.820 0.038 0.000 2.445 302 A HA 0.426 4.744 4.320 -0.003 0.000 0.242 302 A C 0.784 178.382 177.584 0.023 0.000 1.075 302 A CA 0.015 52.075 52.037 0.039 0.000 0.777 302 A CB -0.555 18.468 19.000 0.038 0.000 1.013 302 A HN 0.528 nan 8.150 nan 0.000 0.493 303 A N 2.402 125.234 122.820 0.019 0.000 3.051 303 A HA 0.503 4.821 4.320 -0.003 0.000 0.257 303 A C -0.042 177.540 177.584 -0.003 0.000 1.785 303 A CA 0.154 52.192 52.037 0.001 0.000 1.420 303 A CB -1.166 17.831 19.000 -0.006 0.000 1.063 303 A HN 0.619 nan 8.150 nan 0.000 0.630 304 I N -0.131 120.439 120.570 -0.001 0.000 2.569 304 I HA 0.208 4.377 4.170 -0.003 0.000 0.290 304 I C 0.144 176.257 176.117 -0.007 0.000 1.088 304 I CA -0.432 60.866 61.300 -0.003 0.000 1.047 304 I CB 2.334 40.339 38.000 0.007 0.000 1.237 304 I HN 0.141 nan 8.210 nan 0.000 0.421 305 S N 4.038 119.730 115.700 -0.014 0.000 2.585 305 S HA 0.161 4.629 4.470 -0.003 0.000 0.273 305 S C 0.408 175.005 174.600 -0.006 0.000 1.339 305 S CA -0.222 57.969 58.200 -0.015 0.000 1.028 305 S CB 0.220 63.405 63.200 -0.024 0.000 0.906 305 S HN 0.777 nan 8.310 nan 0.000 0.528 306 N N 1.585 120.283 118.700 -0.003 0.000 2.725 306 N HA -0.145 4.593 4.740 -0.003 0.000 0.251 306 N C 0.511 176.023 175.510 0.003 0.000 1.031 306 N CA 0.414 53.465 53.050 0.001 0.000 0.720 306 N CB -0.688 37.801 38.487 0.002 0.000 0.930 306 N HN 0.577 nan 8.380 nan 0.000 0.543 307 Q N -0.147 119.655 119.800 0.004 0.000 2.137 307 Q HA 0.153 4.491 4.340 -0.003 0.000 0.198 307 Q C 0.967 176.970 176.000 0.004 0.000 0.960 307 Q CA 0.924 56.730 55.803 0.006 0.000 0.847 307 Q CB 0.562 29.305 28.738 0.008 0.000 0.915 307 Q HN 0.626 nan 8.270 nan 0.000 0.448 308 I N 2.399 122.970 120.570 0.002 0.000 2.412 308 I HA 0.113 4.282 4.170 -0.003 0.000 0.279 308 I C 0.446 176.562 176.117 -0.002 0.000 1.063 308 I CA -0.417 60.881 61.300 -0.002 0.000 1.193 308 I CB 1.116 39.112 38.000 -0.006 0.000 1.370 308 I HN -0.004 nan 8.210 nan 0.000 0.479 309 T N 1.546 116.101 114.554 0.001 0.000 2.888 309 T HA 0.508 4.856 4.350 -0.003 0.000 0.283 309 T C 1.336 176.038 174.700 0.003 0.000 1.013 309 T CA -0.036 62.067 62.100 0.004 0.000 0.938 309 T CB 1.536 70.409 68.868 0.009 0.000 1.298 309 T HN 0.412 nan 8.240 nan 0.000 0.580 310 A N 0.027 122.855 122.820 0.012 0.000 2.014 310 A HA 0.076 4.395 4.320 -0.003 0.000 0.218 310 A C 2.278 179.892 177.584 0.050 0.000 1.163 310 A CA 1.158 53.210 52.037 0.025 0.000 0.652 310 A CB -0.846 18.173 19.000 0.031 0.000 0.808 310 A HN 0.850 nan 8.150 nan 0.000 0.449 311 K N 0.095 120.517 120.400 0.037 0.000 2.211 311 K HA -0.109 4.209 4.320 -0.003 0.000 0.203 311 K C 1.352 177.980 176.600 0.046 0.000 1.050 311 K CA 1.558 57.870 56.287 0.041 0.000 0.945 311 K CB -0.150 32.365 32.500 0.025 0.000 0.732 311 K HN 0.907 nan 8.250 nan 0.000 0.451 312 N N -1.591 117.129 118.700 0.033 0.000 2.184 312 N HA 0.137 4.875 4.740 -0.003 0.000 0.206 312 N C 1.410 176.932 175.510 0.021 0.000 1.151 312 N CA 0.260 53.327 53.050 0.028 0.000 0.878 312 N CB 0.534 39.029 38.487 0.012 0.000 1.014 312 N HN -0.029 nan 8.380 nan 0.000 0.512 313 A N 0.979 123.800 122.820 0.001 0.000 2.015 313 A HA -0.124 4.195 4.320 -0.003 0.000 0.219 313 A C 1.672 179.184 177.584 -0.121 0.000 1.163 313 A CA 0.836 52.830 52.037 -0.070 0.000 0.646 313 A CB -0.822 18.107 19.000 -0.119 0.000 0.806 313 A HN 0.422 nan 8.150 nan 0.000 0.448 314 H N -0.093 118.978 119.070 0.001 0.000 2.524 314 H HA 0.002 4.556 4.556 -0.003 0.000 0.282 314 H C 0.969 176.296 175.328 -0.001 0.000 1.016 314 H CA 1.246 57.294 56.048 0.001 0.000 1.270 314 H CB -0.067 29.695 29.762 0.000 0.000 1.394 314 H HN 0.691 nan 8.280 nan 0.000 0.568 315 N N 0.592 119.344 118.700 0.087 0.000 2.398 315 N HA 0.008 4.746 4.740 -0.003 0.000 0.188 315 N C -0.262 175.256 175.510 0.013 0.000 1.122 315 N CA -0.299 52.777 53.050 0.043 0.000 0.866 315 N CB 0.419 38.923 38.487 0.028 0.000 0.970 315 N HN 0.004 nan 8.380 nan 0.000 0.462 316 I N 1.622 122.194 120.570 0.005 0.000 2.556 316 I HA -0.038 4.131 4.170 -0.003 0.000 0.284 316 I C 1.274 177.395 176.117 0.006 0.000 1.114 316 I CA 0.437 61.735 61.300 -0.002 0.000 1.418 316 I CB 1.022 39.016 38.000 -0.010 0.000 1.394 316 I HN 0.078 nan 8.210 nan 0.000 0.552 317 Q N 4.272 124.076 119.800 0.007 0.000 2.281 317 Q HA 0.356 4.694 4.340 -0.003 0.000 0.215 317 Q C 0.520 176.535 176.000 0.026 0.000 0.867 317 Q CA -0.198 55.615 55.803 0.017 0.000 0.940 317 Q CB 0.540 29.285 28.738 0.013 0.000 1.111 317 Q HN 0.788 nan 8.270 nan 0.000 0.513 318 A N 1.449 124.285 122.820 0.027 0.000 2.511 318 A HA 0.090 4.409 4.320 -0.003 0.000 0.242 318 A C 1.154 178.760 177.584 0.036 0.000 1.069 318 A CA 0.358 52.417 52.037 0.037 0.000 0.763 318 A CB 0.318 19.342 19.000 0.040 0.000 1.001 318 A HN 0.328 nan 8.150 nan 0.000 0.498 319 S N 1.495 117.220 115.700 0.042 0.000 2.528 319 S HA 0.260 4.728 4.470 -0.003 0.000 0.219 319 S C 0.285 174.918 174.600 0.056 0.000 0.985 319 S CA 0.283 58.510 58.200 0.045 0.000 0.914 319 S CB -0.335 62.893 63.200 0.047 0.000 0.776 319 S HN 0.541 nan 8.310 nan 0.000 0.526 320 I N 1.873 122.479 120.570 0.060 0.000 2.468 320 I HA 0.397 4.566 4.170 -0.003 0.000 0.285 320 I C -1.372 174.783 176.117 0.065 0.000 1.039 320 I CA -0.866 60.478 61.300 0.073 0.000 1.074 320 I CB 2.387 40.437 38.000 0.083 0.000 1.228 320 I HN -0.106 nan 8.210 nan 0.000 0.436 321 V N 7.114 127.064 119.914 0.060 0.000 2.357 321 V HA 0.365 4.484 4.120 -0.003 0.000 0.284 321 V C -0.074 176.056 176.094 0.061 0.000 1.018 321 V CA -0.690 61.641 62.300 0.051 0.000 0.841 321 V CB 1.776 33.618 31.823 0.032 0.000 0.991 321 V HN 0.390 nan 8.190 nan 0.000 0.437 322 V N 4.584 124.537 119.914 0.066 0.000 2.328 322 V HA 0.328 4.446 4.120 -0.003 0.000 0.278 322 V C 0.296 176.421 176.094 0.052 0.000 1.021 322 V CA -0.727 61.615 62.300 0.070 0.000 0.838 322 V CB 1.195 33.069 31.823 0.084 0.000 0.999 322 V HN 0.885 nan 8.190 nan 0.000 0.447 323 E N 4.159 124.383 120.200 0.040 0.000 2.299 323 E HA 0.185 4.533 4.350 -0.003 0.000 0.272 323 E C 0.544 177.158 176.600 0.025 0.000 1.043 323 E CA -0.168 56.248 56.400 0.027 0.000 0.895 323 E CB 1.324 31.035 29.700 0.017 0.000 1.011 323 E HN 0.497 nan 8.360 nan 0.000 0.432 324 R N 2.128 122.641 120.500 0.021 0.000 2.056 324 R HA 0.047 4.386 4.340 -0.003 0.000 0.227 324 R C 0.478 176.774 176.300 -0.006 0.000 1.149 324 R CA 1.325 57.432 56.100 0.012 0.000 0.937 324 R CB 0.093 30.401 30.300 0.014 0.000 0.835 324 R HN 0.514 nan 8.270 nan 0.000 0.430 325 A N -1.209 121.603 122.820 -0.013 0.000 2.568 325 A HA 0.397 4.716 4.320 -0.003 0.000 0.291 325 A C -0.735 176.827 177.584 -0.038 0.000 1.159 325 A CA -0.539 51.478 52.037 -0.033 0.000 0.679 325 A CB 1.199 20.175 19.000 -0.041 0.000 1.285 325 A HN 0.323 nan 8.150 nan 0.000 0.428 326 N N -0.743 117.918 118.700 -0.065 0.000 2.741 326 N HA -0.170 4.568 4.740 -0.003 0.000 0.250 326 N C 0.729 176.202 175.510 -0.062 0.000 1.115 326 N CA 2.368 55.374 53.050 -0.073 0.000 0.724 326 N CB -1.095 37.360 38.487 -0.053 0.000 1.090 326 N HN 2.484 nan 8.380 nan 0.000 0.558 327 G N 0.302 109.068 108.800 -0.056 0.000 2.386 327 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.295 327 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.295 327 G C -0.848 174.042 174.900 -0.016 0.000 0.979 327 G CA 0.205 45.285 45.100 -0.034 0.000 1.193 327 G HN 0.466 nan 8.290 nan 0.000 0.508 328 P HA 0.071 nan 4.420 nan 0.000 0.236 328 P C 0.731 178.033 177.300 0.003 0.000 1.177 328 P CA 1.496 64.594 63.100 -0.002 0.000 0.773 328 P CB 0.601 32.303 31.700 0.003 0.000 0.878 329 T N -0.722 113.835 114.554 0.005 0.000 2.841 329 T HA 0.401 4.749 4.350 -0.003 0.000 0.285 329 T C 0.042 174.749 174.700 0.010 0.000 0.991 329 T CA -0.381 61.722 62.100 0.005 0.000 0.966 329 T CB 1.078 69.946 68.868 0.001 0.000 0.962 329 T HN -0.006 nan 8.240 nan 0.000 0.438 330 T N 3.049 117.608 114.554 0.009 0.000 2.802 330 T HA 0.277 4.626 4.350 -0.003 0.000 0.305 330 T C 1.892 176.603 174.700 0.018 0.000 1.053 330 T CA -0.729 61.380 62.100 0.015 0.000 1.058 330 T CB 0.206 69.081 68.868 0.012 0.000 0.988 330 T HN 0.620 nan 8.240 nan 0.000 0.539 331 I N 0.536 121.123 120.570 0.028 0.000 2.264 331 I HA -0.168 4.001 4.170 -0.003 0.000 0.248 331 I C 2.033 178.159 176.117 0.015 0.000 1.111 331 I CA 1.589 62.908 61.300 0.032 0.000 1.382 331 I CB -0.397 37.628 38.000 0.041 0.000 1.060 331 I HN 0.718 nan 8.210 nan 0.000 0.418 332 D N 0.804 121.210 120.400 0.010 0.000 2.183 332 D HA -0.015 4.623 4.640 -0.003 0.000 0.205 332 D C 2.282 178.573 176.300 -0.014 0.000 0.962 332 D CA 1.198 55.200 54.000 0.003 0.000 0.849 332 D CB 0.026 40.831 40.800 0.010 0.000 0.978 332 D HN 0.258 nan 8.370 nan 0.000 0.488 333 A N 0.806 123.616 122.820 -0.017 0.000 1.940 333 A HA -0.205 4.113 4.320 -0.003 0.000 0.219 333 A C 2.342 179.898 177.584 -0.046 0.000 1.176 333 A CA 2.577 54.590 52.037 -0.039 0.000 0.631 333 A CB -0.984 18.000 19.000 -0.026 0.000 0.814 333 A HN 0.349 nan 8.150 nan 0.000 0.446 334 T N -2.040 112.499 114.554 -0.025 0.000 2.985 334 T HA -0.059 4.290 4.350 -0.003 0.000 0.266 334 T C 1.781 176.461 174.700 -0.033 0.000 1.076 334 T CA 1.409 63.493 62.100 -0.026 0.000 1.135 334 T CB -0.183 68.677 68.868 -0.014 0.000 0.890 334 T HN 0.339 nan 8.240 nan 0.000 0.480 335 K N 1.311 121.694 120.400 -0.027 0.000 2.062 335 K HA 0.177 4.495 4.320 -0.003 0.000 0.205 335 K C 2.245 178.820 176.600 -0.041 0.000 1.051 335 K CA 0.933 57.204 56.287 -0.026 0.000 0.941 335 K CB -0.918 31.575 32.500 -0.012 0.000 0.719 335 K HN 0.436 nan 8.250 nan 0.000 0.440 336 I N 1.336 121.866 120.570 -0.067 0.000 2.151 336 I HA -0.322 3.847 4.170 -0.003 0.000 0.243 336 I C 2.313 178.347 176.117 -0.137 0.000 1.080 336 I CA 1.339 62.557 61.300 -0.137 0.000 1.339 336 I CB -0.331 37.513 38.000 -0.261 0.000 1.039 336 I HN 0.032 nan 8.210 nan 0.000 0.409 337 L N 0.016 121.174 121.223 -0.109 0.000 2.083 337 L HA -0.240 4.098 4.340 -0.003 0.000 0.209 337 L C 2.391 179.235 176.870 -0.043 0.000 1.083 337 L CA 1.501 56.296 54.840 -0.075 0.000 0.752 337 L CB -0.846 41.182 42.059 -0.053 0.000 0.899 337 L HN 0.419 nan 8.230 nan 0.000 0.433 338 N N 0.294 118.971 118.700 -0.039 0.000 2.120 338 N HA -0.221 4.517 4.740 -0.003 0.000 0.188 338 N C 1.708 177.206 175.510 -0.019 0.000 1.024 338 N CA 1.326 54.359 53.050 -0.028 0.000 0.852 338 N CB 0.139 38.606 38.487 -0.033 0.000 1.003 338 N HN 0.424 nan 8.380 nan 0.000 0.424 339 E N 0.310 120.497 120.200 -0.021 0.000 2.077 339 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 339 E C 1.500 178.102 176.600 0.005 0.000 0.989 339 E CA 0.938 57.336 56.400 -0.004 0.000 0.800 339 E CB 0.046 29.751 29.700 0.007 0.000 0.746 339 E HN 0.379 nan 8.360 nan 0.000 0.452 340 R N -0.061 120.436 120.500 -0.005 0.000 2.328 340 R HA 0.066 4.405 4.340 -0.003 0.000 0.206 340 R C 1.069 177.376 176.300 0.012 0.000 0.990 340 R CA 0.577 56.683 56.100 0.009 0.000 1.085 340 R CB 0.021 30.321 30.300 -0.001 0.000 0.998 340 R HN 0.252 nan 8.270 nan 0.000 0.484 341 G N 1.196 110.001 108.800 0.009 0.000 2.166 341 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.260 341 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.260 341 G C 0.344 175.260 174.900 0.027 0.000 0.986 341 G CA 0.293 45.404 45.100 0.019 0.000 0.683 341 G HN 0.210 nan 8.290 nan 0.000 0.527 342 V N 1.108 121.032 119.914 0.017 0.000 2.529 342 V HA 0.270 4.389 4.120 -0.003 0.000 0.292 342 V C 1.038 177.153 176.094 0.035 0.000 1.028 342 V CA -0.191 62.124 62.300 0.025 0.000 1.074 342 V CB 1.394 33.222 31.823 0.009 0.000 0.958 342 V HN 0.427 nan 8.190 nan 0.000 0.481 343 L N 7.212 128.473 121.223 0.063 0.000 2.433 343 L HA 0.248 4.586 4.340 -0.003 0.000 0.284 343 L C -0.179 176.732 176.870 0.069 0.000 1.120 343 L CA 0.363 55.255 54.840 0.086 0.000 0.879 343 L CB 0.270 42.420 42.059 0.152 0.000 1.232 343 L HN 0.533 nan 8.230 nan 0.000 0.454 344 L N 7.315 128.558 121.223 0.032 0.000 2.278 344 L HA 0.313 4.651 4.340 -0.003 0.000 0.287 344 L C -0.685 176.191 176.870 0.009 0.000 1.072 344 L CA -0.136 54.714 54.840 0.017 0.000 0.819 344 L CB 1.265 43.317 42.059 -0.012 0.000 1.176 344 L HN 0.318 nan 8.230 nan 0.000 0.435 345 V N 8.578 128.517 119.914 0.041 0.000 2.348 345 V HA 0.317 4.435 4.120 -0.003 0.000 0.270 345 V C -1.896 174.205 176.094 0.012 0.000 1.037 345 V CA -1.387 60.934 62.300 0.036 0.000 0.872 345 V CB 1.013 32.919 31.823 0.139 0.000 1.002 345 V HN 0.694 nan 8.190 nan 0.000 0.464 346 P HA 0.142 nan 4.420 nan 0.000 0.275 346 P C 0.438 177.740 177.300 0.005 0.000 1.228 346 P CA -0.128 62.954 63.100 -0.030 0.000 0.786 346 P CB 1.314 32.955 31.700 -0.098 0.000 0.927 347 D N 2.472 122.883 120.400 0.018 0.000 2.172 347 D HA -0.217 4.422 4.640 -0.003 0.000 0.196 347 D C 1.598 177.919 176.300 0.035 0.000 0.999 347 D CA 1.248 55.260 54.000 0.021 0.000 0.856 347 D CB -0.526 40.277 40.800 0.005 0.000 0.934 347 D HN 0.369 nan 8.370 nan 0.000 0.453 348 I N -0.573 120.041 120.570 0.073 0.000 2.454 348 I HA -0.201 3.967 4.170 -0.003 0.000 0.254 348 I C 1.940 178.104 176.117 0.078 0.000 1.156 348 I CA 0.679 62.052 61.300 0.122 0.000 1.433 348 I CB 0.011 38.184 38.000 0.289 0.000 1.082 348 I HN 0.157 nan 8.210 nan 0.000 0.432 349 L N 1.070 122.318 121.223 0.041 0.000 2.084 349 L HA 0.093 4.432 4.340 -0.003 0.000 0.202 349 L C 2.525 179.425 176.870 0.050 0.000 1.074 349 L CA 2.147 57.008 54.840 0.035 0.000 0.757 349 L CB -1.182 40.880 42.059 0.005 0.000 0.918 349 L HN 0.149 nan 8.230 nan 0.000 0.444 350 A N -0.735 122.115 122.820 0.050 0.000 2.024 350 A HA -0.169 4.149 4.320 -0.003 0.000 0.220 350 A C 2.199 179.797 177.584 0.022 0.000 1.164 350 A CA 1.831 53.900 52.037 0.053 0.000 0.643 350 A CB -0.976 18.055 19.000 0.051 0.000 0.806 350 A HN 0.671 nan 8.150 nan 0.000 0.451 351 S N -1.268 114.440 115.700 0.013 0.000 2.577 351 S HA 0.498 4.967 4.470 -0.003 0.000 0.219 351 S C 1.455 176.048 174.600 -0.011 0.000 0.962 351 S CA 0.545 58.739 58.200 -0.010 0.000 0.921 351 S CB 0.087 63.275 63.200 -0.020 0.000 0.789 351 S HN 0.722 nan 8.310 nan 0.000 0.497 352 A N 1.515 124.338 122.820 0.005 0.000 2.168 352 A HA 0.341 4.659 4.320 -0.003 0.000 0.215 352 A C 2.121 179.690 177.584 -0.025 0.000 1.152 352 A CA 0.915 52.952 52.037 0.001 0.000 0.716 352 A CB -1.303 17.707 19.000 0.016 0.000 0.794 352 A HN 0.634 nan 8.150 nan 0.000 0.465 353 G N -0.093 108.689 108.800 -0.030 0.000 2.448 353 G HA2 0.002 3.961 3.960 -0.003 0.000 0.219 353 G HA3 0.002 3.961 3.960 -0.003 0.000 0.219 353 G C 1.437 176.300 174.900 -0.061 0.000 1.127 353 G CA 1.181 46.253 45.100 -0.047 0.000 0.766 353 G HN 0.618 nan 8.290 nan 0.000 0.552 354 G N 1.047 109.815 108.800 -0.053 0.000 2.511 354 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.216 354 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.216 354 G C 2.011 176.886 174.900 -0.043 0.000 1.218 354 G CA 2.551 47.620 45.100 -0.050 0.000 0.788 354 G HN 0.831 nan 8.290 nan 0.000 0.560 355 V N -1.017 118.878 119.914 -0.032 0.000 2.392 355 V HA -0.163 3.956 4.120 -0.003 0.000 0.249 355 V C 2.636 178.717 176.094 -0.022 0.000 1.059 355 V CA 2.781 65.076 62.300 -0.009 0.000 1.051 355 V CB -1.487 30.341 31.823 0.008 0.000 0.658 355 V HN 0.305 nan 8.190 nan 0.000 0.455 356 T N 1.795 116.286 114.554 -0.105 0.000 2.788 356 T HA -0.122 4.226 4.350 -0.003 0.000 0.268 356 T C 1.979 176.413 174.700 -0.444 0.000 1.044 356 T CA 2.043 63.979 62.100 -0.272 0.000 1.139 356 T CB -0.441 68.237 68.868 -0.317 0.000 0.867 356 T HN 0.724 nan 8.240 nan 0.000 0.454 357 V N 1.462 121.243 119.914 -0.222 0.000 2.667 357 V HA -0.093 4.026 4.120 -0.003 0.000 0.252 357 V C 2.618 178.731 176.094 0.032 0.000 1.065 357 V CA 1.557 63.819 62.300 -0.062 0.000 1.083 357 V CB -1.386 30.463 31.823 0.043 0.000 0.692 357 V HN 0.576 nan 8.190 nan 0.000 0.468 358 S N 0.626 116.345 115.700 0.032 0.000 2.356 358 S HA -0.295 4.173 4.470 -0.003 0.000 0.223 358 S C 2.093 176.825 174.600 0.219 0.000 1.032 358 S CA 1.609 59.864 58.200 0.091 0.000 1.005 358 S CB -1.102 62.126 63.200 0.047 0.000 0.867 358 S HN 0.749 nan 8.310 nan 0.000 0.449 359 Y N 2.088 122.454 120.300 0.111 0.000 2.128 359 Y HA -0.081 4.467 4.550 -0.003 0.000 0.284 359 Y C 1.858 177.996 175.900 0.397 0.000 1.154 359 Y CA 1.364 59.615 58.100 0.251 0.000 1.149 359 Y CB -0.897 37.576 38.460 0.022 0.000 0.976 359 Y HN 0.223 nan 8.280 nan 0.000 0.505 360 F N 1.280 121.201 119.950 -0.049 0.000 2.154 360 F HA -0.204 4.322 4.527 -0.002 0.000 0.301 360 F C 2.631 178.245 175.800 -0.309 0.000 1.087 360 F CA 1.536 59.405 58.000 -0.219 0.000 1.274 360 F CB -1.410 37.630 39.000 0.066 0.000 1.009 360 F HN 0.307 nan 8.300 nan 0.000 0.485 361 E N -0.840 119.411 120.200 0.085 0.000 2.085 361 E HA -0.293 4.055 4.350 -0.003 0.000 0.194 361 E C 2.281 178.906 176.600 0.043 0.000 0.994 361 E CA 1.663 58.080 56.400 0.028 0.000 0.801 361 E CB -0.523 29.228 29.700 0.085 0.000 0.743 361 E HN 0.475 nan 8.360 nan 0.000 0.453 362 W N 0.541 121.814 121.300 -0.045 0.000 2.381 362 W HA -0.175 4.483 4.660 -0.003 0.000 0.301 362 W C 1.976 178.443 176.519 -0.087 0.000 1.205 362 W CA 1.501 58.848 57.345 0.003 0.000 1.285 362 W CB -0.411 29.156 29.460 0.179 0.000 1.133 362 W HN -0.090 nan 8.180 nan 0.000 0.521 363 V N 1.153 120.967 119.914 -0.166 0.000 2.287 363 V HA -0.390 3.728 4.120 -0.003 0.000 0.248 363 V C 2.320 178.116 176.094 -0.497 0.000 1.053 363 V CA 2.508 64.566 62.300 -0.403 0.000 1.027 363 V CB -1.203 30.448 31.823 -0.287 0.000 0.646 363 V HN 0.292 nan 8.190 nan 0.000 0.447 364 Q N -0.110 119.298 119.800 -0.654 0.000 2.096 364 Q HA -0.213 4.126 4.340 -0.003 0.000 0.204 364 Q C 2.246 177.846 176.000 -0.667 0.000 0.982 364 Q CA 1.696 56.985 55.803 -0.856 0.000 0.850 364 Q CB -0.313 27.810 28.738 -1.026 0.000 0.901 364 Q HN 0.648 nan 8.270 nan 0.000 0.422 365 N N 0.763 119.238 118.700 -0.376 0.000 2.149 365 N HA -0.142 4.596 4.740 -0.003 0.000 0.188 365 N C 1.339 176.696 175.510 -0.254 0.000 1.019 365 N CA 1.052 53.984 53.050 -0.196 0.000 0.857 365 N CB -0.422 38.027 38.487 -0.064 0.000 0.997 365 N HN 0.279 nan 8.380 nan 0.000 0.426 366 N N 1.208 119.663 118.700 -0.408 0.000 2.188 366 N HA -0.091 4.648 4.740 -0.003 0.000 0.184 366 N C 1.622 176.992 175.510 -0.233 0.000 1.018 366 N CA 0.794 53.623 53.050 -0.368 0.000 0.858 366 N CB -0.141 38.025 38.487 -0.535 0.000 0.989 366 N HN 0.506 nan 8.380 nan 0.000 0.426 367 Q N -0.658 118.996 119.800 -0.244 0.000 2.212 367 Q HA 0.117 4.456 4.340 -0.003 0.000 0.199 367 Q C 0.787 176.719 176.000 -0.114 0.000 0.950 367 Q CA 0.696 56.409 55.803 -0.149 0.000 0.863 367 Q CB 0.272 28.950 28.738 -0.099 0.000 0.944 367 Q HN 0.423 nan 8.270 nan 0.000 0.465 368 G N 0.703 109.394 108.800 -0.182 0.000 2.147 368 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.244 368 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.244 368 G C -0.641 174.200 174.900 -0.098 0.000 1.005 368 G CA 0.430 45.479 45.100 -0.085 0.000 0.713 368 G HN 0.351 nan 8.290 nan 0.000 0.515 369 Y N -0.157 119.793 120.300 -0.582 0.000 2.386 369 Y HA 0.645 5.194 4.550 -0.003 0.000 0.334 369 Y C -0.842 174.608 175.900 -0.750 0.000 1.002 369 Y CA -2.092 55.761 58.100 -0.412 0.000 1.068 369 Y CB 1.187 39.561 38.460 -0.143 0.000 1.203 369 Y HN 0.148 nan 8.280 nan 0.000 0.443 370 Y N 4.225 124.139 120.300 -0.643 0.000 2.377 370 Y HA 0.407 4.955 4.550 -0.003 0.000 0.339 370 Y C -0.778 174.873 175.900 -0.416 0.000 1.011 370 Y CA -0.882 56.901 58.100 -0.527 0.000 1.093 370 Y CB 1.105 39.376 38.460 -0.314 0.000 1.201 370 Y HN 0.484 nan 8.280 nan 0.000 0.455 371 W N 1.718 122.906 121.300 -0.188 0.000 2.381 371 W HA 0.417 5.076 4.660 -0.001 0.000 0.329 371 W C 0.365 176.838 176.519 -0.077 0.000 1.157 371 W CA -1.743 55.506 57.345 -0.159 0.000 1.240 371 W CB 0.906 30.288 29.460 -0.129 0.000 1.199 371 W HN 0.540 nan 8.180 nan 0.000 0.579 372 S N 0.023 115.820 115.700 0.161 0.000 2.584 372 S HA -0.052 4.417 4.470 -0.003 0.000 0.270 372 S C 1.120 175.790 174.600 0.117 0.000 1.346 372 S CA 0.107 58.365 58.200 0.097 0.000 1.018 372 S CB 1.111 64.346 63.200 0.058 0.000 0.899 372 S HN 0.601 nan 8.310 nan 0.000 0.542 373 E N 0.792 121.045 120.200 0.088 0.000 2.209 373 E HA -0.255 4.093 4.350 -0.003 0.000 0.196 373 E C 1.206 177.859 176.600 0.088 0.000 0.993 373 E CA 1.750 58.205 56.400 0.091 0.000 0.819 373 E CB -0.155 29.586 29.700 0.069 0.000 0.745 373 E HN 0.838 nan 8.360 nan 0.000 0.477 374 E N 0.627 120.866 120.200 0.064 0.000 2.122 374 E HA -0.088 4.261 4.350 -0.003 0.000 0.190 374 E C 1.818 178.432 176.600 0.023 0.000 0.977 374 E CA 1.141 57.569 56.400 0.046 0.000 0.820 374 E CB 0.011 29.729 29.700 0.031 0.000 0.770 374 E HN 0.389 nan 8.360 nan 0.000 0.462 375 E N 0.481 120.682 120.200 0.003 0.000 2.110 375 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 375 E C 2.009 178.570 176.600 -0.065 0.000 0.988 375 E CA 1.153 57.500 56.400 -0.089 0.000 0.804 375 E CB -0.042 29.547 29.700 -0.185 0.000 0.745 375 E HN 0.042 nan 8.360 nan 0.000 0.458 376 V N 1.546 121.514 119.914 0.089 0.000 2.307 376 V HA -0.272 3.846 4.120 -0.003 0.000 0.245 376 V C 2.389 178.600 176.094 0.194 0.000 1.045 376 V CA 1.807 64.225 62.300 0.197 0.000 1.024 376 V CB -0.800 31.202 31.823 0.298 0.000 0.651 376 V HN 0.340 nan 8.190 nan 0.000 0.449 377 A N -0.047 122.858 122.820 0.141 0.000 1.917 377 A HA -0.301 4.017 4.320 -0.003 0.000 0.219 377 A C 2.205 179.854 177.584 0.109 0.000 1.182 377 A CA 2.362 54.475 52.037 0.127 0.000 0.633 377 A CB -0.504 18.557 19.000 0.102 0.000 0.819 377 A HN 0.558 nan 8.150 nan 0.000 0.448 378 E N 0.099 120.334 120.200 0.059 0.000 2.072 378 E HA -0.081 4.267 4.350 -0.003 0.000 0.190 378 E C 1.918 178.538 176.600 0.033 0.000 0.982 378 E CA 1.604 58.021 56.400 0.027 0.000 0.803 378 E CB -0.234 29.453 29.700 -0.022 0.000 0.755 378 E HN 0.625 nan 8.360 nan 0.000 0.453 379 K N -0.185 120.212 120.400 -0.004 0.000 2.148 379 K HA -0.082 4.236 4.320 -0.003 0.000 0.204 379 K C 2.147 178.938 176.600 0.317 0.000 1.050 379 K CA 0.928 57.225 56.287 0.017 0.000 0.942 379 K CB -0.169 32.120 32.500 -0.352 0.000 0.724 379 K HN 0.092 nan 8.250 nan 0.000 0.446 380 L N 1.528 123.003 121.223 0.422 0.000 1.994 380 L HA -0.186 4.153 4.340 -0.003 0.000 0.208 380 L C 2.500 179.490 176.870 0.199 0.000 1.071 380 L CA 1.587 56.658 54.840 0.385 0.000 0.745 380 L CB -0.282 41.963 42.059 0.310 0.000 0.892 380 L HN 0.069 nan 8.230 nan 0.000 0.431 381 R N -1.232 119.354 120.500 0.144 0.000 2.096 381 R HA -0.228 4.110 4.340 -0.003 0.000 0.240 381 R C 2.521 178.875 176.300 0.090 0.000 1.139 381 R CA 1.931 58.087 56.100 0.093 0.000 0.952 381 R CB -0.565 29.780 30.300 0.075 0.000 0.854 381 R HN 0.450 nan 8.270 nan 0.000 0.436 382 S N -0.492 115.268 115.700 0.100 0.000 2.370 382 S HA -0.107 4.362 4.470 -0.003 0.000 0.226 382 S C 1.934 176.601 174.600 0.112 0.000 1.033 382 S CA 1.460 59.714 58.200 0.090 0.000 1.011 382 S CB -0.162 63.086 63.200 0.079 0.000 0.852 382 S HN 0.252 nan 8.310 nan 0.000 0.457 383 V N 1.654 121.663 119.914 0.158 0.000 2.261 383 V HA -0.184 3.934 4.120 -0.003 0.000 0.246 383 V C 2.484 178.643 176.094 0.108 0.000 1.047 383 V CA 2.275 64.661 62.300 0.145 0.000 1.015 383 V CB -0.648 31.278 31.823 0.172 0.000 0.642 383 V HN 0.555 nan 8.190 nan 0.000 0.446 384 M N -0.202 119.460 119.600 0.103 0.000 2.213 384 M HA -0.101 4.377 4.480 -0.003 0.000 0.263 384 M C 1.894 178.267 176.300 0.122 0.000 1.062 384 M CA 1.672 57.031 55.300 0.099 0.000 1.105 384 M CB -0.443 32.204 32.600 0.077 0.000 1.385 384 M HN 0.116 nan 8.290 nan 0.000 0.417 385 V N -0.468 119.501 119.914 0.093 0.000 2.343 385 V HA -0.242 3.876 4.120 -0.003 0.000 0.247 385 V C 2.245 178.414 176.094 0.125 0.000 1.051 385 V CA 2.116 64.465 62.300 0.081 0.000 1.036 385 V CB -0.891 30.956 31.823 0.040 0.000 0.654 385 V HN 0.560 nan 8.190 nan 0.000 0.451 386 S N -0.314 115.452 115.700 0.109 0.000 2.383 386 S HA -0.155 4.314 4.470 -0.003 0.000 0.227 386 S C 2.192 176.863 174.600 0.120 0.000 1.026 386 S CA 1.470 59.734 58.200 0.106 0.000 0.981 386 S CB -0.242 63.009 63.200 0.084 0.000 0.818 386 S HN 0.568 nan 8.310 nan 0.000 0.472 387 S N 1.351 117.123 115.700 0.120 0.000 2.356 387 S HA -0.030 4.438 4.470 -0.003 0.000 0.223 387 S C 1.490 176.165 174.600 0.126 0.000 1.032 387 S CA 1.048 59.309 58.200 0.102 0.000 1.005 387 S CB -0.503 62.747 63.200 0.083 0.000 0.867 387 S HN 0.539 nan 8.310 nan 0.000 0.449 388 F N 2.441 122.418 119.950 0.045 0.000 2.065 388 F HA -0.251 4.275 4.527 -0.002 0.000 0.298 388 F C 2.487 178.343 175.800 0.092 0.000 1.112 388 F CA 2.130 60.165 58.000 0.058 0.000 1.212 388 F CB -0.285 38.736 39.000 0.034 0.000 0.975 388 F HN 0.145 nan 8.300 nan 0.000 0.476 389 E N -0.050 120.375 120.200 0.376 0.000 2.051 389 E HA -0.228 4.120 4.350 -0.003 0.000 0.192 389 E C 2.269 178.979 176.600 0.183 0.000 0.991 389 E CA 2.241 58.810 56.400 0.281 0.000 0.799 389 E CB -0.833 28.981 29.700 0.189 0.000 0.748 389 E HN 0.452 nan 8.360 nan 0.000 0.449 390 T N -1.239 113.388 114.554 0.121 0.000 2.867 390 T HA -0.072 4.276 4.350 -0.003 0.000 0.268 390 T C 1.995 176.718 174.700 0.040 0.000 1.057 390 T CA 1.383 63.530 62.100 0.078 0.000 1.136 390 T CB -0.342 68.562 68.868 0.059 0.000 0.874 390 T HN 0.220 nan 8.240 nan 0.000 0.466 391 I N -0.806 119.763 120.570 -0.002 0.000 2.406 391 I HA 0.046 4.214 4.170 -0.003 0.000 0.249 391 I C 2.291 178.349 176.117 -0.098 0.000 1.122 391 I CA 0.942 62.197 61.300 -0.074 0.000 1.431 391 I CB -0.391 37.523 38.000 -0.142 0.000 1.087 391 I HN 0.217 nan 8.210 nan 0.000 0.424 392 Y N 1.870 122.054 120.300 -0.194 0.000 2.097 392 Y HA -0.330 4.219 4.550 -0.002 0.000 0.282 392 Y C 2.718 178.595 175.900 -0.039 0.000 1.152 392 Y CA 1.752 59.765 58.100 -0.145 0.000 1.136 392 Y CB -0.083 38.326 38.460 -0.085 0.000 0.975 392 Y HN 0.139 nan 8.280 nan 0.000 0.498 393 Q N -0.866 119.008 119.800 0.124 0.000 2.124 393 Q HA -0.167 4.171 4.340 -0.003 0.000 0.202 393 Q C 2.486 178.490 176.000 0.006 0.000 0.977 393 Q CA 1.971 57.819 55.803 0.075 0.000 0.850 393 Q CB -1.114 27.692 28.738 0.113 0.000 0.901 393 Q HN 0.615 nan 8.270 nan 0.000 0.429 394 T N -1.190 113.366 114.554 0.003 0.000 2.985 394 T HA 0.119 4.468 4.350 -0.003 0.000 0.266 394 T C 1.872 176.579 174.700 0.011 0.000 1.076 394 T CA 0.993 63.118 62.100 0.041 0.000 1.135 394 T CB -0.010 68.874 68.868 0.027 0.000 0.890 394 T HN 0.205 nan 8.240 nan 0.000 0.480 395 A N 1.423 124.178 122.820 -0.110 0.000 1.898 395 A HA 0.366 4.684 4.320 -0.003 0.000 0.216 395 A C 2.811 180.314 177.584 -0.135 0.000 1.181 395 A CA 1.803 53.751 52.037 -0.148 0.000 0.620 395 A CB -1.414 17.431 19.000 -0.257 0.000 0.819 395 A HN 0.754 nan 8.150 nan 0.000 0.442 396 A N -0.406 122.295 122.820 -0.199 0.000 1.845 396 A HA -0.151 4.167 4.320 -0.003 0.000 0.215 396 A C 2.510 180.054 177.584 -0.067 0.000 1.195 396 A CA 2.752 54.700 52.037 -0.148 0.000 0.616 396 A CB -1.550 17.362 19.000 -0.147 0.000 0.832 396 A HN 0.828 nan 8.150 nan 0.000 0.443 397 T N -2.594 111.938 114.554 -0.037 0.000 2.929 397 T HA -0.177 4.171 4.350 -0.003 0.000 0.271 397 T C 1.361 175.962 174.700 -0.165 0.000 1.085 397 T CA 1.770 63.824 62.100 -0.075 0.000 1.125 397 T CB -0.606 68.220 68.868 -0.070 0.000 0.874 397 T HN 0.647 nan 8.240 nan 0.000 0.494 398 H N 0.857 119.889 119.070 -0.063 0.000 2.652 398 H HA 0.278 4.832 4.556 -0.003 0.000 0.274 398 H C 0.188 175.481 175.328 -0.059 0.000 1.021 398 H CA -0.107 55.908 56.048 -0.055 0.000 1.187 398 H CB 0.301 30.032 29.762 -0.051 0.000 1.505 398 H HN 0.461 nan 8.280 nan 0.000 0.530 399 K N 1.026 121.432 120.400 0.010 0.000 3.278 399 K HA -0.142 4.177 4.320 -0.003 0.000 0.270 399 K C -0.157 176.434 176.600 -0.014 0.000 0.955 399 K CA 0.563 56.838 56.287 -0.020 0.000 0.723 399 K CB -1.977 30.509 32.500 -0.023 0.000 1.382 399 K HN 0.186 nan 8.250 nan 0.000 0.461 400 V N -2.460 117.439 119.914 -0.026 0.000 3.126 400 V HA 0.557 4.675 4.120 -0.003 0.000 0.314 400 V C 0.261 176.306 176.094 -0.083 0.000 1.138 400 V CA -1.138 61.136 62.300 -0.043 0.000 1.034 400 V CB 1.981 33.782 31.823 -0.037 0.000 1.075 400 V HN 0.284 nan 8.190 nan 0.000 0.442 401 D N 1.176 121.525 120.400 -0.085 0.000 2.384 401 D HA 0.138 4.777 4.640 -0.003 0.000 0.244 401 D C 1.112 177.321 176.300 -0.151 0.000 1.251 401 D CA -0.461 53.474 54.000 -0.109 0.000 0.961 401 D CB 0.525 41.273 40.800 -0.087 0.000 1.116 401 D HN 0.546 nan 8.370 nan 0.000 0.484 402 M N -0.706 118.796 119.600 -0.163 0.000 2.279 402 M HA -0.123 4.355 4.480 -0.003 0.000 0.264 402 M C 2.209 178.365 176.300 -0.240 0.000 1.062 402 M CA 1.119 56.300 55.300 -0.198 0.000 1.099 402 M CB -0.214 32.274 32.600 -0.187 0.000 1.394 402 M HN 0.483 nan 8.290 nan 0.000 0.426 403 R N 0.628 120.975 120.500 -0.255 0.000 2.082 403 R HA -0.202 4.136 4.340 -0.003 0.000 0.234 403 R C 2.153 178.077 176.300 -0.627 0.000 1.136 403 R CA 1.645 57.481 56.100 -0.440 0.000 0.935 403 R CB -0.449 29.657 30.300 -0.325 0.000 0.842 403 R HN 0.254 nan 8.270 nan 0.000 0.430 404 L N 0.606 121.632 121.223 -0.329 0.000 2.083 404 L HA -0.036 4.302 4.340 -0.003 0.000 0.209 404 L C 2.158 178.931 176.870 -0.162 0.000 1.083 404 L CA 2.109 56.842 54.840 -0.179 0.000 0.752 404 L CB -0.581 41.443 42.059 -0.059 0.000 0.899 404 L HN 0.275 nan 8.230 nan 0.000 0.433 405 A N -0.541 122.169 122.820 -0.184 0.000 1.969 405 A HA -0.025 4.293 4.320 -0.003 0.000 0.218 405 A C 2.459 179.957 177.584 -0.142 0.000 1.169 405 A CA 1.500 53.443 52.037 -0.157 0.000 0.635 405 A CB -1.029 17.878 19.000 -0.155 0.000 0.810 405 A HN 0.571 nan 8.150 nan 0.000 0.445 406 A N -0.749 121.949 122.820 -0.203 0.000 1.865 406 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 406 A C 2.118 179.688 177.584 -0.023 0.000 1.191 406 A CA 1.568 53.516 52.037 -0.150 0.000 0.623 406 A CB -0.995 17.869 19.000 -0.227 0.000 0.826 406 A HN 0.674 nan 8.150 nan 0.000 0.444 407 Y N -0.739 119.520 120.300 -0.069 0.000 2.145 407 Y HA -0.266 4.283 4.550 -0.003 0.000 0.286 407 Y C 2.735 178.578 175.900 -0.096 0.000 1.145 407 Y CA 1.241 59.279 58.100 -0.103 0.000 1.148 407 Y CB -0.431 37.954 38.460 -0.126 0.000 0.981 407 Y HN 0.230 nan 8.280 nan 0.000 0.507 408 M N -0.370 119.263 119.600 0.055 0.000 2.086 408 M HA -0.208 4.270 4.480 -0.003 0.000 0.261 408 M C 2.104 178.402 176.300 -0.005 0.000 1.067 408 M CA 2.016 57.310 55.300 -0.011 0.000 1.116 408 M CB -0.620 31.916 32.600 -0.107 0.000 1.348 408 M HN 0.141 nan 8.290 nan 0.000 0.407 409 T N 0.307 114.853 114.554 -0.012 0.000 2.788 409 T HA -0.095 4.253 4.350 -0.003 0.000 0.268 409 T C 1.822 176.531 174.700 0.015 0.000 1.044 409 T CA 1.415 63.515 62.100 -0.000 0.000 1.139 409 T CB -0.933 67.930 68.868 -0.010 0.000 0.867 409 T HN 0.651 nan 8.240 nan 0.000 0.454 410 G N 2.621 111.437 108.800 0.026 0.000 2.672 410 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.218 410 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.218 410 G C 1.311 176.216 174.900 0.009 0.000 1.238 410 G CA 1.593 46.709 45.100 0.028 0.000 0.791 410 G HN 0.615 nan 8.290 nan 0.000 0.606 411 I N -0.312 120.256 120.570 -0.003 0.000 3.419 411 I HA 0.302 4.470 4.170 -0.003 0.000 0.286 411 I C 2.249 178.353 176.117 -0.022 0.000 1.268 411 I CA 0.251 61.542 61.300 -0.015 0.000 1.414 411 I CB -0.358 37.622 38.000 -0.033 0.000 1.074 411 I HN 0.151 nan 8.210 nan 0.000 0.457 412 R N 1.998 122.503 120.500 0.009 0.000 2.091 412 R HA -0.145 4.193 4.340 -0.003 0.000 0.238 412 R C 1.951 178.266 176.300 0.024 0.000 1.136 412 R CA 1.470 57.596 56.100 0.043 0.000 0.959 412 R CB -0.021 30.318 30.300 0.066 0.000 0.856 412 R HN 0.225 nan 8.270 nan 0.000 0.437 413 K N 0.097 120.504 120.400 0.013 0.000 2.057 413 K HA -0.025 4.294 4.320 -0.003 0.000 0.206 413 K C 2.138 178.723 176.600 -0.025 0.000 1.050 413 K CA 1.583 57.875 56.287 0.008 0.000 0.935 413 K CB -0.298 32.203 32.500 0.001 0.000 0.715 413 K HN 0.135 nan 8.250 nan 0.000 0.439 414 S N 1.376 117.048 115.700 -0.046 0.000 2.402 414 S HA -0.054 4.414 4.470 -0.003 0.000 0.229 414 S C 2.165 176.680 174.600 -0.143 0.000 1.021 414 S CA 1.020 59.167 58.200 -0.088 0.000 0.974 414 S CB -0.183 62.975 63.200 -0.071 0.000 0.800 414 S HN 0.442 nan 8.310 nan 0.000 0.484 415 A N 1.867 124.589 122.820 -0.165 0.000 1.855 415 A HA -0.133 4.185 4.320 -0.003 0.000 0.215 415 A C 2.011 179.473 177.584 -0.204 0.000 1.191 415 A CA 1.480 53.330 52.037 -0.310 0.000 0.613 415 A CB -0.627 18.005 19.000 -0.613 0.000 0.829 415 A HN 0.501 nan 8.150 nan 0.000 0.442 416 E N -0.150 120.020 120.200 -0.049 0.000 2.058 416 E HA -0.117 4.231 4.350 -0.003 0.000 0.194 416 E C 2.311 178.935 176.600 0.039 0.000 0.997 416 E CA 1.106 57.524 56.400 0.030 0.000 0.801 416 E CB -0.341 29.444 29.700 0.141 0.000 0.746 416 E HN 0.604 nan 8.360 nan 0.000 0.450 417 A N 0.927 123.746 122.820 -0.001 0.000 1.883 417 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 417 A C 2.335 179.740 177.584 -0.298 0.000 1.186 417 A CA 2.002 53.992 52.037 -0.077 0.000 0.624 417 A CB -0.598 18.315 19.000 -0.144 0.000 0.822 417 A HN 0.175 nan 8.150 nan 0.000 0.444 418 S N -0.242 115.220 115.700 -0.397 0.000 2.402 418 S HA -0.149 4.319 4.470 -0.003 0.000 0.229 418 S C 2.020 176.403 174.600 -0.361 0.000 1.021 418 S CA 1.557 59.392 58.200 -0.608 0.000 0.974 418 S CB -0.300 62.740 63.200 -0.267 0.000 0.800 418 S HN 0.819 nan 8.310 nan 0.000 0.484 419 R N 1.298 121.672 120.500 -0.209 0.000 2.075 419 R HA 0.125 4.464 4.340 -0.003 0.000 0.226 419 R C 1.556 177.765 176.300 -0.151 0.000 1.114 419 R CA 1.380 57.388 56.100 -0.153 0.000 0.972 419 R CB -1.355 28.859 30.300 -0.145 0.000 0.869 419 R HN 0.270 nan 8.270 nan 0.000 0.437 420 F N 1.506 121.376 119.950 -0.134 0.000 2.126 420 F HA 0.005 4.530 4.527 -0.003 0.000 0.299 420 F C 2.172 177.891 175.800 -0.134 0.000 1.096 420 F CA 1.631 59.566 58.000 -0.108 0.000 1.255 420 F CB -0.202 38.738 39.000 -0.099 0.000 0.997 420 F HN -0.003 nan 8.300 nan 0.000 0.479 421 R N -0.270 120.176 120.500 -0.091 0.000 2.307 421 R HA 0.092 4.431 4.340 -0.003 0.000 0.199 421 R C 1.461 177.752 176.300 -0.014 0.000 1.000 421 R CA 0.830 56.833 56.100 -0.161 0.000 1.023 421 R CB -0.581 29.388 30.300 -0.553 0.000 0.908 421 R HN 0.431 nan 8.270 nan 0.000 0.473 422 G N -0.045 108.757 108.800 0.003 0.000 2.132 422 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.234 422 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.234 422 G C 0.296 175.370 174.900 0.290 0.000 0.989 422 G CA 0.037 45.215 45.100 0.130 0.000 0.676 422 G HN 0.271 nan 8.290 nan 0.000 0.522 423 W N -0.213 121.090 121.300 0.006 0.000 2.409 423 W HA 0.405 5.064 4.660 -0.002 0.000 0.299 423 W C 1.545 178.055 176.519 -0.015 0.000 1.203 423 W CA 1.223 58.562 57.345 -0.009 0.000 1.298 423 W CB -0.951 28.496 29.460 -0.022 0.000 1.127 423 W HN 0.794 nan 8.180 nan 0.000 0.528 424 V N 0.000 120.039 119.914 0.209 0.000 2.409 424 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 424 V CA 0.000 62.364 62.300 0.107 0.000 1.235 424 V CB 0.000 31.871 31.823 0.080 0.000 1.184 424 V HN 0.000 nan 8.190 nan 0.000 0.556