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_D 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 PYLLDKRDXX XMVTNLFTDV 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 0.000 175.567 175.510 0.095 0.000 1.280 16 N CA 0.000 53.102 53.050 0.087 0.000 0.885 16 N CB 0.000 38.522 38.487 0.058 0.000 1.341 17 L N 1.582 122.867 121.223 0.104 0.000 2.021 17 L HA -0.164 4.173 4.340 -0.005 0.000 0.215 17 L C 2.259 179.258 176.870 0.214 0.000 1.074 17 L CA 1.955 56.874 54.840 0.131 0.000 0.760 17 L CB -0.595 41.522 42.059 0.096 0.000 0.889 17 L HN 0.381 nan 8.230 nan 0.000 0.433 18 F N 0.181 120.153 119.950 0.035 0.000 2.065 18 F HA -0.339 4.185 4.527 -0.005 0.000 0.298 18 F C 2.315 178.128 175.800 0.021 0.000 1.112 18 F CA 1.693 59.706 58.000 0.022 0.000 1.212 18 F CB -0.008 38.990 39.000 -0.004 0.000 0.975 18 F HN 0.028 nan 8.300 nan 0.000 0.476 19 L N -0.465 120.728 121.223 -0.051 0.000 2.017 19 L HA -0.242 4.095 4.340 -0.005 0.000 0.208 19 L C 2.773 179.596 176.870 -0.078 0.000 1.073 19 L CA 1.468 56.219 54.840 -0.149 0.000 0.745 19 L CB -1.122 40.903 42.059 -0.057 0.000 0.894 19 L HN 0.239 nan 8.230 nan 0.000 0.432 20 S N -0.639 115.063 115.700 0.003 0.000 2.387 20 S HA -0.222 4.244 4.470 -0.005 0.000 0.230 20 S C 1.933 176.545 174.600 0.020 0.000 1.035 20 S CA 2.186 60.405 58.200 0.031 0.000 1.014 20 S CB -0.326 62.920 63.200 0.078 0.000 0.836 20 S HN 0.459 nan 8.310 nan 0.000 0.466 21 T N 1.619 116.192 114.554 0.031 0.000 2.857 21 T HA -0.018 4.329 4.350 -0.005 0.000 0.266 21 T C 1.951 176.520 174.700 -0.219 0.000 1.048 21 T CA 1.266 63.316 62.100 -0.084 0.000 1.139 21 T CB -0.325 68.578 68.868 0.058 0.000 0.874 21 T HN 0.520 nan 8.240 nan 0.000 0.455 22 Q N 0.521 120.201 119.800 -0.201 0.000 2.061 22 Q HA -0.121 4.215 4.340 -0.005 0.000 0.204 22 Q C 2.610 178.594 176.000 -0.027 0.000 0.984 22 Q CA 1.742 57.468 55.803 -0.128 0.000 0.846 22 Q CB -0.368 28.238 28.738 -0.221 0.000 0.902 22 Q HN 0.458 nan 8.270 nan 0.000 0.421 23 T N 1.259 115.759 114.554 -0.091 0.000 2.708 23 T HA -0.136 4.211 4.350 -0.005 0.000 0.266 23 T C 1.849 176.483 174.700 -0.110 0.000 1.037 23 T CA 1.113 63.148 62.100 -0.109 0.000 1.146 23 T CB -0.250 68.572 68.868 -0.076 0.000 0.865 23 T HN 0.223 nan 8.240 nan 0.000 0.435 24 I N 0.286 120.780 120.570 -0.128 0.000 2.248 24 I HA -0.178 3.989 4.170 -0.005 0.000 0.248 24 I C 2.104 178.112 176.117 -0.182 0.000 1.107 24 I CA 1.173 62.368 61.300 -0.174 0.000 1.373 24 I CB -0.365 37.401 38.000 -0.390 0.000 1.055 24 I HN 0.184 nan 8.210 nan 0.000 0.418 25 I N 0.577 121.040 120.570 -0.178 0.000 2.286 25 I HA -0.228 3.939 4.170 -0.005 0.000 0.245 25 I C 2.455 178.580 176.117 0.014 0.000 1.104 25 I CA 1.379 62.623 61.300 -0.093 0.000 1.397 25 I CB -0.578 37.376 38.000 -0.076 0.000 1.072 25 I HN 0.076 nan 8.210 nan 0.000 0.417 26 K N 0.280 120.668 120.400 -0.021 0.000 2.044 26 K HA -0.287 4.030 4.320 -0.005 0.000 0.210 26 K C 2.168 178.685 176.600 -0.139 0.000 1.049 26 K CA 1.847 57.985 56.287 -0.247 0.000 0.927 26 K CB -0.016 32.084 32.500 -0.666 0.000 0.713 26 K HN 0.127 nan 8.250 nan 0.000 0.443 27 E N 0.517 120.656 120.200 -0.102 0.000 2.028 27 E HA -0.092 4.254 4.350 -0.005 0.000 0.191 27 E C 1.664 178.251 176.600 -0.022 0.000 0.988 27 E CA 1.643 58.008 56.400 -0.058 0.000 0.799 27 E CB -0.386 29.295 29.700 -0.032 0.000 0.755 27 E HN 0.338 nan 8.360 nan 0.000 0.447 28 A N 0.776 123.594 122.820 -0.004 0.000 1.892 28 A HA -0.179 4.137 4.320 -0.005 0.000 0.218 28 A C 2.445 180.047 177.584 0.029 0.000 1.188 28 A CA 1.769 53.813 52.037 0.013 0.000 0.631 28 A CB -0.941 18.077 19.000 0.029 0.000 0.822 28 A HN 0.355 nan 8.150 nan 0.000 0.447 29 L N -1.418 119.837 121.223 0.052 0.000 2.046 29 L HA -0.168 4.169 4.340 -0.005 0.000 0.208 29 L C 2.878 179.839 176.870 0.153 0.000 1.077 29 L CA 1.291 56.217 54.840 0.143 0.000 0.747 29 L CB -0.493 41.635 42.059 0.115 0.000 0.896 29 L HN 0.366 nan 8.230 nan 0.000 0.432 30 R N 0.707 121.241 120.500 0.056 0.000 2.094 30 R HA -0.243 4.094 4.340 -0.005 0.000 0.239 30 R C 2.304 178.612 176.300 0.014 0.000 1.137 30 R CA 1.946 58.059 56.100 0.022 0.000 0.943 30 R CB -0.225 30.059 30.300 -0.027 0.000 0.850 30 R HN 0.140 nan 8.270 nan 0.000 0.433 31 K N 0.221 120.619 120.400 -0.004 0.000 2.097 31 K HA -0.083 4.234 4.320 -0.005 0.000 0.206 31 K C 1.847 178.428 176.600 -0.032 0.000 1.049 31 K CA 0.816 57.089 56.287 -0.024 0.000 0.933 31 K CB -0.260 32.196 32.500 -0.072 0.000 0.717 31 K HN 0.033 nan 8.250 nan 0.000 0.442 32 L N -0.221 120.988 121.223 -0.024 0.000 2.450 32 L HA 0.051 4.388 4.340 -0.005 0.000 0.224 32 L C 1.361 178.153 176.870 -0.129 0.000 1.149 32 L CA 1.944 56.771 54.840 -0.023 0.000 0.816 32 L CB -0.847 41.294 42.059 0.137 0.000 0.932 32 L HN 0.587 nan 8.230 nan 0.000 0.449 33 G N -2.954 105.787 108.800 -0.099 0.000 2.148 33 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.203 33 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.203 33 G C 0.008 174.770 174.900 -0.231 0.000 0.993 33 G CA -0.329 44.671 45.100 -0.167 0.000 0.661 33 G HN 0.259 nan 8.290 nan 0.000 0.518 34 Y N 1.739 122.037 120.300 -0.003 0.000 2.299 34 Y HA 0.521 5.067 4.550 -0.005 0.000 0.326 34 Y C -0.801 175.102 175.900 0.004 0.000 1.164 34 Y CA -1.648 56.452 58.100 -0.000 0.000 1.234 34 Y CB 0.841 39.305 38.460 0.007 0.000 1.219 34 Y HN 0.074 nan 8.280 nan 0.000 0.497 35 P HA 0.090 nan 4.420 nan 0.000 0.277 35 P C 0.670 178.046 177.300 0.126 0.000 1.276 35 P CA -0.148 63.015 63.100 0.105 0.000 0.788 35 P CB 0.816 32.562 31.700 0.077 0.000 1.114 36 G N 0.527 109.384 108.800 0.094 0.000 2.443 36 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.219 36 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.219 36 G C 0.940 175.920 174.900 0.133 0.000 1.131 36 G CA 0.916 46.085 45.100 0.114 0.000 0.775 36 G HN 0.615 nan 8.290 nan 0.000 0.547 37 D N 0.666 121.122 120.400 0.093 0.000 2.182 37 D HA -0.154 4.483 4.640 -0.005 0.000 0.201 37 D C 2.100 178.432 176.300 0.054 0.000 0.986 37 D CA 1.057 55.098 54.000 0.068 0.000 0.847 37 D CB -0.512 40.321 40.800 0.055 0.000 0.942 37 D HN 0.313 nan 8.370 nan 0.000 0.467 38 M N -0.622 119.015 119.600 0.061 0.000 2.175 38 M HA -0.058 4.419 4.480 -0.005 0.000 0.264 38 M C 2.003 178.306 176.300 0.005 0.000 1.063 38 M CA 1.115 56.408 55.300 -0.012 0.000 1.119 38 M CB -0.716 31.814 32.600 -0.117 0.000 1.377 38 M HN 0.165 nan 8.290 nan 0.000 0.415 39 Y N 0.523 120.803 120.300 -0.034 0.000 2.224 39 Y HA -0.207 4.340 4.550 -0.005 0.000 0.289 39 Y C 1.877 177.762 175.900 -0.024 0.000 1.146 39 Y CA 1.782 59.861 58.100 -0.035 0.000 1.182 39 Y CB -0.003 38.439 38.460 -0.030 0.000 0.983 39 Y HN 0.245 nan 8.280 nan 0.000 0.524 40 E N 0.314 120.445 120.200 -0.115 0.000 2.204 40 E HA -0.179 4.168 4.350 -0.005 0.000 0.194 40 E C 2.246 178.747 176.600 -0.164 0.000 0.989 40 E CA 0.716 57.013 56.400 -0.171 0.000 0.824 40 E CB -0.347 29.338 29.700 -0.025 0.000 0.756 40 E HN 0.528 nan 8.360 nan 0.000 0.477 41 L N -0.063 121.096 121.223 -0.107 0.000 2.072 41 L HA -0.044 4.293 4.340 -0.005 0.000 0.205 41 L C 1.730 178.539 176.870 -0.102 0.000 1.079 41 L CA 1.015 55.811 54.840 -0.073 0.000 0.752 41 L CB -0.055 41.997 42.059 -0.011 0.000 0.906 41 L HN 0.120 nan 8.230 nan 0.000 0.436 42 M N -0.019 119.503 119.600 -0.131 0.000 2.561 42 M HA -0.043 4.434 4.480 -0.005 0.000 0.238 42 M C 1.790 178.086 176.300 -0.007 0.000 1.131 42 M CA 0.702 55.976 55.300 -0.044 0.000 1.046 42 M CB -0.491 32.094 32.600 -0.024 0.000 1.532 42 M HN 0.333 nan 8.290 nan 0.000 0.497 43 K N -0.476 119.772 120.400 -0.254 0.000 2.356 43 K HA 0.152 4.469 4.320 -0.005 0.000 0.195 43 K C 0.288 176.835 176.600 -0.089 0.000 1.037 43 K CA 0.515 56.576 56.287 -0.377 0.000 1.014 43 K CB 0.739 32.694 32.500 -0.908 0.000 0.815 43 K HN 0.063 nan 8.250 nan 0.000 0.507 44 E N 1.735 121.949 120.200 0.024 0.000 2.343 44 E HA 0.337 4.684 4.350 -0.005 0.000 0.270 44 E C -2.768 173.928 176.600 0.159 0.000 0.895 44 E CA -2.568 53.921 56.400 0.147 0.000 0.767 44 E CB 2.103 31.860 29.700 0.095 0.000 1.248 44 E HN -0.004 nan 8.360 nan 0.000 0.440 45 P HA 0.012 nan 4.420 nan 0.000 0.268 45 P C 0.515 177.829 177.300 0.024 0.000 1.205 45 P CA 0.247 63.434 63.100 0.145 0.000 0.771 45 P CB 1.085 32.850 31.700 0.109 0.000 0.858 46 Q N 1.823 121.601 119.800 -0.035 0.000 2.133 46 Q HA -0.175 4.162 4.340 -0.005 0.000 0.208 46 Q C 0.264 176.234 176.000 -0.050 0.000 0.991 46 Q CA 1.698 57.453 55.803 -0.079 0.000 0.867 46 Q CB 0.138 28.812 28.738 -0.106 0.000 0.911 46 Q HN 0.434 nan 8.270 nan 0.000 0.417 47 R N -0.597 119.894 120.500 -0.015 0.000 2.564 47 R HA 0.424 4.761 4.340 -0.005 0.000 0.284 47 R C -1.644 174.668 176.300 0.020 0.000 1.031 47 R CA -0.589 55.510 56.100 -0.003 0.000 0.904 47 R CB 1.741 32.040 30.300 -0.003 0.000 1.199 47 R HN 0.018 nan 8.270 nan 0.000 0.443 48 M N 4.073 123.686 119.600 0.021 0.000 2.151 48 M HA 0.404 4.880 4.480 -0.005 0.000 0.290 48 M C -1.998 174.336 176.300 0.057 0.000 0.965 48 M CA -0.467 54.856 55.300 0.037 0.000 0.930 48 M CB 1.481 34.090 32.600 0.014 0.000 1.560 48 M HN 0.554 nan 8.290 nan 0.000 0.438 49 L N 4.375 125.649 121.223 0.086 0.000 2.313 49 L HA 0.702 5.039 4.340 -0.005 0.000 0.283 49 L C -0.988 175.964 176.870 0.137 0.000 1.013 49 L CA -0.219 54.669 54.840 0.080 0.000 0.816 49 L CB 2.001 44.089 42.059 0.048 0.000 1.236 49 L HN 0.730 nan 8.230 nan 0.000 0.419 50 T N 4.018 118.638 114.554 0.109 0.000 2.797 50 T HA 0.545 4.892 4.350 -0.005 0.000 0.279 50 T C -0.424 174.267 174.700 -0.016 0.000 0.991 50 T CA -0.429 61.713 62.100 0.070 0.000 0.979 50 T CB 1.728 70.676 68.868 0.134 0.000 0.943 50 T HN 0.422 nan 8.240 nan 0.000 0.444 51 V N 1.366 121.233 119.914 -0.079 0.000 2.914 51 V HA 0.725 4.842 4.120 -0.005 0.000 0.314 51 V C -0.616 175.445 176.094 -0.055 0.000 1.084 51 V CA -1.352 60.920 62.300 -0.047 0.000 0.963 51 V CB 2.012 33.819 31.823 -0.026 0.000 1.025 51 V HN 0.727 nan 8.190 nan 0.000 0.432 52 R N 2.920 123.406 120.500 -0.025 0.000 2.295 52 R HA 0.688 5.025 4.340 -0.005 0.000 0.324 52 R C -1.328 174.984 176.300 0.020 0.000 0.968 52 R CA -0.484 55.611 56.100 -0.009 0.000 0.837 52 R CB 1.920 32.209 30.300 -0.017 0.000 1.133 52 R HN 0.788 nan 8.270 nan 0.000 0.450 53 I N 4.944 125.552 120.570 0.062 0.000 2.437 53 I HA 0.264 4.431 4.170 -0.005 0.000 0.279 53 I C -2.202 173.993 176.117 0.131 0.000 1.028 53 I CA -2.345 59.010 61.300 0.091 0.000 1.142 53 I CB 1.950 40.019 38.000 0.115 0.000 1.266 53 I HN 0.211 nan 8.210 nan 0.000 0.461 54 P HA 0.242 nan 4.420 nan 0.000 0.276 54 P C -0.707 176.649 177.300 0.093 0.000 1.230 54 P CA -0.178 62.963 63.100 0.068 0.000 0.776 54 P CB 1.501 33.215 31.700 0.024 0.000 0.888 55 V N 3.707 123.698 119.914 0.128 0.000 2.808 55 V HA 0.279 4.396 4.120 -0.005 0.000 0.308 55 V C 0.042 176.188 176.094 0.086 0.000 1.099 55 V CA -0.876 61.496 62.300 0.119 0.000 0.920 55 V CB 2.593 34.535 31.823 0.197 0.000 1.014 55 V HN 0.371 nan 8.190 nan 0.000 0.425 56 K N 4.889 125.311 120.400 0.037 0.000 2.316 56 K HA 0.439 4.756 4.320 -0.005 0.000 0.289 56 K C -0.442 176.171 176.600 0.022 0.000 1.070 56 K CA -0.331 55.966 56.287 0.017 0.000 0.928 56 K CB 0.846 33.344 32.500 -0.003 0.000 1.039 56 K HN 0.505 nan 8.250 nan 0.000 0.480 57 M N 2.547 122.162 119.600 0.025 0.000 2.288 57 M HA 0.090 4.567 4.480 -0.005 0.000 0.334 57 M C 1.095 177.397 176.300 0.003 0.000 1.150 57 M CA -0.348 54.967 55.300 0.025 0.000 1.118 57 M CB 0.461 33.079 32.600 0.030 0.000 1.501 57 M HN 0.396 nan 8.290 nan 0.000 0.462 58 D N 1.592 121.990 120.400 -0.003 0.000 2.133 58 D HA -0.173 4.464 4.640 -0.005 0.000 0.195 58 D C 1.231 177.523 176.300 -0.013 0.000 0.997 58 D CA 1.613 55.605 54.000 -0.013 0.000 0.840 58 D CB -0.301 40.488 40.800 -0.019 0.000 0.947 58 D HN 0.678 nan 8.370 nan 0.000 0.452 59 N N -0.115 118.578 118.700 -0.012 0.000 2.626 59 N HA -0.017 4.720 4.740 -0.005 0.000 0.193 59 N C 1.324 176.826 175.510 -0.014 0.000 1.213 59 N CA 1.232 54.273 53.050 -0.014 0.000 0.914 59 N CB -0.108 38.370 38.487 -0.015 0.000 0.994 59 N HN 0.218 nan 8.380 nan 0.000 0.447 60 G N -1.052 107.741 108.800 -0.012 0.000 2.225 60 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.254 60 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.254 60 G C 0.265 175.157 174.900 -0.013 0.000 0.988 60 G CA 0.507 45.599 45.100 -0.013 0.000 0.625 60 G HN 0.906 nan 8.290 nan 0.000 0.527 61 S N -0.796 114.895 115.700 -0.015 0.000 2.608 61 S HA 0.666 5.133 4.470 -0.005 0.000 0.261 61 S C 0.155 174.745 174.600 -0.015 0.000 1.314 61 S CA -0.008 58.180 58.200 -0.020 0.000 0.992 61 S CB 2.265 65.448 63.200 -0.027 0.000 0.935 61 S HN 1.058 nan 8.310 nan 0.000 0.564 62 V N 1.402 121.302 119.914 -0.023 0.000 2.417 62 V HA 0.537 4.654 4.120 -0.005 0.000 0.291 62 V C -0.025 176.038 176.094 -0.052 0.000 1.024 62 V CA -0.674 61.614 62.300 -0.020 0.000 0.861 62 V CB 1.379 33.193 31.823 -0.015 0.000 0.985 62 V HN 0.950 nan 8.190 nan 0.000 0.436 63 K N 3.733 124.097 120.400 -0.060 0.000 2.292 63 K HA 0.693 5.010 4.320 -0.005 0.000 0.257 63 K C -1.410 175.053 176.600 -0.230 0.000 0.940 63 K CA -0.557 55.608 56.287 -0.204 0.000 0.811 63 K CB 2.019 34.328 32.500 -0.317 0.000 1.120 63 K HN 0.463 nan 8.250 nan 0.000 0.428 64 V N 5.884 125.637 119.914 -0.268 0.000 2.333 64 V HA 0.325 4.442 4.120 -0.005 0.000 0.274 64 V C -0.552 175.395 176.094 -0.245 0.000 1.028 64 V CA -0.589 61.622 62.300 -0.149 0.000 0.851 64 V CB -0.031 31.741 31.823 -0.086 0.000 1.000 64 V HN 0.593 nan 8.190 nan 0.000 0.456 65 F N 2.023 121.932 119.950 -0.068 0.000 2.377 65 F HA 0.475 4.999 4.527 -0.005 0.000 0.328 65 F C 1.065 176.805 175.800 -0.100 0.000 1.094 65 F CA -0.293 57.654 58.000 -0.087 0.000 1.093 65 F CB 1.190 40.120 39.000 -0.115 0.000 1.214 65 F HN 0.284 nan 8.300 nan 0.000 0.518 66 T N 1.549 116.132 114.554 0.049 0.000 2.767 66 T HA 0.627 4.974 4.350 -0.005 0.000 0.284 66 T C 0.186 174.749 174.700 -0.229 0.000 0.973 66 T CA -0.652 61.374 62.100 -0.123 0.000 0.996 66 T CB 1.079 69.851 68.868 -0.159 0.000 0.927 66 T HN 0.843 nan 8.240 nan 0.000 0.456 67 G N 1.720 110.342 108.800 -0.297 0.000 2.569 67 G HA2 0.721 4.678 3.960 -0.005 0.000 0.300 67 G HA3 0.721 4.678 3.960 -0.005 0.000 0.300 67 G C -2.070 172.599 174.900 -0.385 0.000 1.269 67 G CA -0.661 44.320 45.100 -0.198 0.000 0.959 67 G HN 0.569 nan 8.290 nan 0.000 0.478 68 Y N -0.866 119.586 120.300 0.252 0.000 2.534 68 Y HA 0.774 5.321 4.550 -0.005 0.000 0.345 68 Y C 0.043 176.079 175.900 0.227 0.000 1.031 68 Y CA -1.079 57.126 58.100 0.175 0.000 1.022 68 Y CB 2.918 41.436 38.460 0.096 0.000 1.292 68 Y HN 0.616 nan 8.280 nan 0.000 0.459 69 R N 1.127 121.807 120.500 0.301 0.000 2.515 69 R HA 0.631 4.968 4.340 -0.005 0.000 0.291 69 R C -1.592 174.789 176.300 0.136 0.000 1.046 69 R CA -0.456 55.771 56.100 0.212 0.000 0.914 69 R CB 1.850 32.238 30.300 0.147 0.000 1.191 69 R HN 0.615 nan 8.270 nan 0.000 0.435 70 S N 3.301 119.062 115.700 0.103 0.000 2.449 70 S HA 0.427 4.894 4.470 -0.005 0.000 0.310 70 S C -1.174 173.464 174.600 0.065 0.000 1.096 70 S CA -0.617 57.621 58.200 0.063 0.000 1.095 70 S CB 0.827 64.043 63.200 0.026 0.000 1.007 70 S HN 0.618 nan 8.310 nan 0.000 0.474 71 Q N 4.164 124.002 119.800 0.063 0.000 2.381 71 Q HA 0.249 4.586 4.340 -0.005 0.000 0.263 71 Q C 0.634 176.687 176.000 0.088 0.000 1.030 71 Q CA -0.676 55.164 55.803 0.062 0.000 0.772 71 Q CB 1.290 30.050 28.738 0.037 0.000 1.232 71 Q HN 0.899 nan 8.270 nan 0.000 0.476 72 H N 3.068 122.143 119.070 0.007 0.000 2.284 72 H HA 0.034 4.586 4.556 -0.005 0.000 0.304 72 H C -0.090 175.254 175.328 0.026 0.000 1.069 72 H CA 0.988 57.041 56.048 0.009 0.000 1.327 72 H CB 0.818 30.580 29.762 0.000 0.000 1.387 72 H HN 0.515 nan 8.280 nan 0.000 0.498 73 N N 0.507 119.085 118.700 -0.204 0.000 2.600 73 N HA -0.034 4.703 4.740 -0.005 0.000 0.272 73 N C -1.671 173.850 175.510 0.018 0.000 1.095 73 N CA -0.177 52.759 53.050 -0.190 0.000 0.993 73 N CB 1.699 39.926 38.487 -0.433 0.000 1.603 73 N HN 0.400 nan 8.380 nan 0.000 0.526 74 D N 2.423 122.911 120.400 0.147 0.000 2.463 74 D HA 0.239 4.876 4.640 -0.005 0.000 0.224 74 D C 1.213 177.634 176.300 0.202 0.000 1.174 74 D CA -0.305 53.792 54.000 0.162 0.000 0.829 74 D CB 0.291 41.176 40.800 0.143 0.000 0.993 74 D HN 0.438 nan 8.370 nan 0.000 0.497 75 A N 0.194 123.090 122.820 0.127 0.000 1.908 75 A HA -0.122 4.194 4.320 -0.005 0.000 0.218 75 A C 2.119 179.630 177.584 -0.121 0.000 1.181 75 A CA 1.565 53.468 52.037 -0.222 0.000 0.627 75 A CB -0.653 18.016 19.000 -0.552 0.000 0.818 75 A HN 0.226 nan 8.150 nan 0.000 0.445 76 V N -1.621 118.263 119.914 -0.050 0.000 2.719 76 V HA 0.341 4.458 4.120 -0.005 0.000 0.252 76 V C 1.301 177.409 176.094 0.023 0.000 1.065 76 V CA 1.207 63.491 62.300 -0.026 0.000 1.086 76 V CB -0.568 31.243 31.823 -0.021 0.000 0.700 76 V HN 0.924 nan 8.190 nan 0.000 0.467 77 G N -0.744 108.096 108.800 0.066 0.000 2.321 77 G HA2 0.316 4.272 3.960 -0.005 0.000 0.296 77 G HA3 0.316 4.272 3.960 -0.005 0.000 0.296 77 G C -3.319 171.655 174.900 0.123 0.000 1.287 77 G CA -0.606 44.562 45.100 0.113 0.000 0.846 77 G HN -0.088 nan 8.290 nan 0.000 0.508 78 P HA 0.264 nan 4.420 nan 0.000 0.270 78 P C 0.571 177.851 177.300 -0.034 0.000 1.223 78 P CA 0.257 63.397 63.100 0.067 0.000 0.785 78 P CB 0.443 32.187 31.700 0.072 0.000 0.923 79 T N -1.319 113.190 114.554 -0.074 0.000 2.849 79 T HA 0.530 4.877 4.350 -0.005 0.000 0.284 79 T C -0.190 174.316 174.700 -0.323 0.000 1.004 79 T CA -0.469 61.555 62.100 -0.126 0.000 1.021 79 T CB 0.776 69.621 68.868 -0.039 0.000 1.013 79 T HN 0.367 nan 8.240 nan 0.000 0.527 80 K N -0.334 119.857 120.400 -0.348 0.000 2.565 80 K HA 0.646 4.963 4.320 -0.005 0.000 0.251 80 K C -0.635 175.813 176.600 -0.253 0.000 0.956 80 K CA 0.006 55.996 56.287 -0.496 0.000 0.809 80 K CB 1.530 33.463 32.500 -0.946 0.000 1.267 80 K HN 1.300 nan 8.250 nan 0.000 0.438 81 G N 1.067 109.746 108.800 -0.202 0.000 2.340 81 G HA2 0.413 4.370 3.960 -0.005 0.000 0.298 81 G HA3 0.413 4.370 3.960 -0.005 0.000 0.298 81 G C -0.598 174.242 174.900 -0.100 0.000 1.498 81 G CA -0.379 44.648 45.100 -0.121 0.000 0.847 81 G HN 0.737 nan 8.290 nan 0.000 0.594 82 G N -1.520 107.228 108.800 -0.086 0.000 2.664 82 G HA2 0.558 4.515 3.960 -0.005 0.000 0.242 82 G HA3 0.558 4.515 3.960 -0.005 0.000 0.242 82 G C -0.242 174.625 174.900 -0.056 0.000 1.225 82 G CA 0.126 45.172 45.100 -0.090 0.000 0.849 82 G HN 1.300 nan 8.290 nan 0.000 0.581 83 V N 1.424 121.287 119.914 -0.085 0.000 2.487 83 V HA 0.453 4.570 4.120 -0.005 0.000 0.298 83 V C 0.162 176.179 176.094 -0.129 0.000 1.028 83 V CA -0.825 61.433 62.300 -0.071 0.000 0.860 83 V CB 1.521 33.283 31.823 -0.101 0.000 0.991 83 V HN 0.725 nan 8.190 nan 0.000 0.427 84 R N 3.997 124.488 120.500 -0.015 0.000 2.407 84 R HA 0.594 4.931 4.340 -0.005 0.000 0.303 84 R C -1.178 175.309 176.300 0.311 0.000 0.981 84 R CA -0.331 55.802 56.100 0.055 0.000 0.905 84 R CB 1.750 32.090 30.300 0.068 0.000 1.099 84 R HN 0.618 nan 8.270 nan 0.000 0.459 85 F N 3.450 123.440 119.950 0.067 0.000 2.347 85 F HA 0.325 4.849 4.527 -0.005 0.000 0.366 85 F C 0.411 176.377 175.800 0.278 0.000 1.107 85 F CA -0.660 57.400 58.000 0.101 0.000 1.058 85 F CB 1.082 40.124 39.000 0.070 0.000 1.236 85 F HN 0.370 nan 8.300 nan 0.000 0.456 86 H N 4.680 123.912 119.070 0.271 0.000 3.112 86 H HA 0.165 4.718 4.556 -0.005 0.000 0.347 86 H C -2.477 172.951 175.328 0.165 0.000 1.188 86 H CA -1.408 54.785 56.048 0.242 0.000 1.240 86 H CB 3.132 32.991 29.762 0.162 0.000 1.920 86 H HN 0.151 nan 8.280 nan 0.000 0.535 87 P HA -0.093 nan 4.420 nan 0.000 0.222 87 P C 0.674 178.086 177.300 0.187 0.000 1.147 87 P CA 1.099 64.230 63.100 0.053 0.000 0.790 87 P CB 0.435 32.103 31.700 -0.054 0.000 0.780 88 E N -0.969 119.472 120.200 0.402 0.000 2.479 88 E HA 0.062 4.409 4.350 -0.005 0.000 0.193 88 E C 0.476 177.183 176.600 0.178 0.000 1.049 88 E CA -0.074 56.483 56.400 0.263 0.000 0.870 88 E CB -0.186 29.649 29.700 0.224 0.000 0.944 88 E HN 0.086 nan 8.360 nan 0.000 0.492 89 V N 3.587 123.632 119.914 0.218 0.000 2.752 89 V HA -0.121 3.996 4.120 -0.005 0.000 0.306 89 V C 0.381 176.557 176.094 0.137 0.000 1.099 89 V CA 0.767 63.166 62.300 0.165 0.000 1.240 89 V CB -0.393 31.573 31.823 0.238 0.000 0.887 89 V HN 0.478 nan 8.190 nan 0.000 0.499 90 N N 1.335 120.040 118.700 0.008 0.000 2.825 90 N HA 0.264 5.001 4.740 -0.005 0.000 0.253 90 N C 0.416 175.639 175.510 -0.479 0.000 1.426 90 N CA -0.555 52.416 53.050 -0.132 0.000 0.851 90 N CB 1.272 39.719 38.487 -0.066 0.000 1.470 90 N HN 0.442 nan 8.380 nan 0.000 0.517 91 E N -0.047 119.709 120.200 -0.741 0.000 2.058 91 E HA -0.259 4.088 4.350 -0.005 0.000 0.194 91 E C 0.903 177.186 176.600 -0.529 0.000 0.997 91 E CA 1.477 57.343 56.400 -0.889 0.000 0.801 91 E CB -0.015 29.299 29.700 -0.642 0.000 0.746 91 E HN 0.688 nan 8.360 nan 0.000 0.450 92 E N 0.179 120.131 120.200 -0.413 0.000 2.058 92 E HA -0.210 4.137 4.350 -0.005 0.000 0.194 92 E C 2.208 178.592 176.600 -0.359 0.000 0.997 92 E CA 0.880 57.002 56.400 -0.463 0.000 0.801 92 E CB 0.040 29.598 29.700 -0.237 0.000 0.746 92 E HN 0.082 nan 8.360 nan 0.000 0.450 93 K N 0.552 120.822 120.400 -0.216 0.000 2.057 93 K HA -0.114 4.203 4.320 -0.005 0.000 0.207 93 K C 2.137 178.666 176.600 -0.119 0.000 1.049 93 K CA 0.778 56.993 56.287 -0.120 0.000 0.931 93 K CB -0.180 32.265 32.500 -0.091 0.000 0.714 93 K HN 0.037 nan 8.250 nan 0.000 0.440 94 V N 1.769 121.578 119.914 -0.176 0.000 2.343 94 V HA -0.243 3.874 4.120 -0.005 0.000 0.247 94 V C 2.228 178.252 176.094 -0.116 0.000 1.051 94 V CA 1.685 63.915 62.300 -0.117 0.000 1.036 94 V CB -0.343 31.410 31.823 -0.116 0.000 0.654 94 V HN 0.335 nan 8.190 nan 0.000 0.451 95 K N 0.491 120.755 120.400 -0.226 0.000 2.032 95 K HA -0.166 4.151 4.320 -0.005 0.000 0.209 95 K C 2.340 178.902 176.600 -0.064 0.000 1.048 95 K CA 1.593 57.760 56.287 -0.201 0.000 0.927 95 K CB -0.497 31.738 32.500 -0.442 0.000 0.712 95 K HN 0.466 nan 8.250 nan 0.000 0.441 96 A N 1.585 124.398 122.820 -0.012 0.000 1.908 96 A HA -0.142 4.175 4.320 -0.005 0.000 0.218 96 A C 2.155 179.885 177.584 0.243 0.000 1.181 96 A CA 1.343 53.505 52.037 0.210 0.000 0.627 96 A CB -0.681 18.500 19.000 0.301 0.000 0.818 96 A HN 0.175 nan 8.150 nan 0.000 0.445 97 L N 0.447 121.758 121.223 0.146 0.000 2.201 97 L HA -0.155 4.182 4.340 -0.005 0.000 0.212 97 L C 2.981 179.922 176.870 0.117 0.000 1.105 97 L CA 1.349 56.281 54.840 0.154 0.000 0.775 97 L CB -0.396 41.680 42.059 0.029 0.000 0.913 97 L HN 0.641 nan 8.230 nan 0.000 0.440 98 S N 0.153 115.878 115.700 0.041 0.000 2.383 98 S HA -0.146 4.320 4.470 -0.005 0.000 0.227 98 S C 1.930 176.483 174.600 -0.079 0.000 1.026 98 S CA 0.796 59.003 58.200 0.011 0.000 0.981 98 S CB -0.556 62.662 63.200 0.029 0.000 0.818 98 S HN 0.362 nan 8.310 nan 0.000 0.472 99 I N -0.244 120.174 120.570 -0.253 0.000 2.163 99 I HA -0.169 3.997 4.170 -0.005 0.000 0.243 99 I C 2.456 178.360 176.117 -0.355 0.000 1.085 99 I CA 1.613 62.569 61.300 -0.572 0.000 1.347 99 I CB -0.526 37.127 38.000 -0.577 0.000 1.044 99 I HN 0.345 nan 8.210 nan 0.000 0.408 100 W N 0.109 121.311 121.300 -0.165 0.000 2.338 100 W HA -0.207 4.449 4.660 -0.006 0.000 0.304 100 W C 2.706 179.176 176.519 -0.082 0.000 1.212 100 W CA 0.809 58.081 57.345 -0.122 0.000 1.264 100 W CB -0.359 29.041 29.460 -0.099 0.000 1.142 100 W HN 0.035 nan 8.180 nan 0.000 0.512 101 M N -0.272 119.410 119.600 0.137 0.000 2.159 101 M HA -0.169 4.308 4.480 -0.005 0.000 0.263 101 M C 1.827 178.157 176.300 0.050 0.000 1.063 101 M CA 1.747 57.093 55.300 0.076 0.000 1.110 101 M CB -1.726 30.893 32.600 0.033 0.000 1.374 101 M HN -0.044 nan 8.290 nan 0.000 0.411 102 T N 1.480 116.054 114.554 0.034 0.000 2.720 102 T HA -0.135 4.212 4.350 -0.005 0.000 0.268 102 T C 1.986 176.700 174.700 0.023 0.000 1.037 102 T CA 1.132 63.270 62.100 0.062 0.000 1.144 102 T CB -0.337 68.633 68.868 0.170 0.000 0.864 102 T HN 0.336 nan 8.240 nan 0.000 0.444 103 L N 0.508 121.715 121.223 -0.026 0.000 2.012 103 L HA -0.151 4.186 4.340 -0.005 0.000 0.210 103 L C 2.656 179.558 176.870 0.052 0.000 1.073 103 L CA 1.604 56.435 54.840 -0.014 0.000 0.748 103 L CB -0.577 41.422 42.059 -0.099 0.000 0.891 103 L HN 0.271 nan 8.230 nan 0.000 0.431 104 K N -0.537 119.913 120.400 0.084 0.000 2.097 104 K HA -0.158 4.159 4.320 -0.005 0.000 0.206 104 K C 2.189 178.810 176.600 0.035 0.000 1.049 104 K CA 1.598 57.930 56.287 0.075 0.000 0.933 104 K CB -0.435 32.112 32.500 0.078 0.000 0.717 104 K HN 0.360 nan 8.250 nan 0.000 0.442 105 C N 0.482 119.801 119.300 0.031 0.000 2.413 105 C HA -0.081 4.376 4.460 -0.005 0.000 0.276 105 C C 2.834 177.814 174.990 -0.017 0.000 1.248 105 C CA 1.059 60.083 59.018 0.010 0.000 1.742 105 C CB -1.397 26.373 27.740 0.050 0.000 2.017 105 C HN 0.707 nan 8.230 nan 0.000 0.481 106 G N 0.260 109.062 108.800 0.004 0.000 2.422 106 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.218 106 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.218 106 G C 1.486 176.389 174.900 0.005 0.000 1.146 106 G CA 0.694 45.795 45.100 0.001 0.000 0.769 106 G HN 0.543 nan 8.290 nan 0.000 0.547 107 I N 1.168 121.749 120.570 0.019 0.000 2.202 107 I HA -0.100 4.067 4.170 -0.005 0.000 0.242 107 I C 2.913 179.037 176.117 0.012 0.000 1.091 107 I CA 1.134 62.450 61.300 0.026 0.000 1.368 107 I CB -0.015 38.014 38.000 0.048 0.000 1.058 107 I HN 0.224 nan 8.210 nan 0.000 0.410 108 A N 0.003 122.817 122.820 -0.010 0.000 2.302 108 A HA 0.005 4.322 4.320 -0.005 0.000 0.219 108 A C 0.983 178.526 177.584 -0.067 0.000 1.243 108 A CA 0.228 52.246 52.037 -0.032 0.000 0.856 108 A CB -0.565 18.399 19.000 -0.059 0.000 0.893 108 A HN 0.581 nan 8.150 nan 0.000 0.491 109 N N -0.950 117.714 118.700 -0.060 0.000 2.721 109 N HA -0.147 4.590 4.740 -0.005 0.000 0.249 109 N C -0.492 174.908 175.510 -0.182 0.000 1.072 109 N CA 0.689 53.694 53.050 -0.075 0.000 0.710 109 N CB -1.970 36.501 38.487 -0.026 0.000 0.993 109 N HN 0.539 nan 8.380 nan 0.000 0.547 110 L N 0.102 121.161 121.223 -0.274 0.000 2.417 110 L HA 0.351 4.687 4.340 -0.005 0.000 0.268 110 L C -1.170 175.430 176.870 -0.450 0.000 1.158 110 L CA -1.525 52.970 54.840 -0.575 0.000 0.819 110 L CB 0.395 42.087 42.059 -0.612 0.000 1.112 110 L HN 0.058 nan 8.230 nan 0.000 0.458 111 P HA 0.135 nan 4.420 nan 0.000 0.218 111 P C -1.333 175.846 177.300 -0.202 0.000 1.793 111 P CA 0.161 63.094 63.100 -0.277 0.000 0.941 111 P CB -0.218 31.400 31.700 -0.137 0.000 1.919 112 Y N -0.468 119.737 120.300 -0.159 0.000 2.553 112 Y HA 0.624 5.171 4.550 -0.005 0.000 0.347 112 Y C 0.992 176.838 175.900 -0.091 0.000 1.019 112 Y CA -1.313 56.692 58.100 -0.159 0.000 1.032 112 Y CB 1.566 39.895 38.460 -0.217 0.000 1.284 112 Y HN 0.039 nan 8.280 nan 0.000 0.466 113 G N -0.290 108.568 108.800 0.098 0.000 2.531 113 G HA2 0.525 4.482 3.960 -0.005 0.000 0.313 113 G HA3 0.525 4.482 3.960 -0.005 0.000 0.313 113 G C -0.344 174.579 174.900 0.038 0.000 1.238 113 G CA -0.656 44.482 45.100 0.065 0.000 0.994 113 G HN 0.829 nan 8.290 nan 0.000 0.493 114 G N -1.446 107.406 108.800 0.085 0.000 2.372 114 G HA2 0.601 4.558 3.960 -0.005 0.000 0.283 114 G HA3 0.601 4.558 3.960 -0.005 0.000 0.283 114 G C -0.027 174.904 174.900 0.051 0.000 1.177 114 G CA 0.295 45.429 45.100 0.057 0.000 0.842 114 G HN 0.926 nan 8.290 nan 0.000 0.503 115 G N 0.002 108.798 108.800 -0.007 0.000 2.642 115 G HA2 0.663 4.620 3.960 -0.005 0.000 0.293 115 G HA3 0.663 4.620 3.960 -0.005 0.000 0.293 115 G C -1.487 173.414 174.900 0.003 0.000 1.341 115 G CA -0.781 44.324 45.100 0.007 0.000 0.916 115 G HN 0.714 nan 8.290 nan 0.000 0.474 116 K N -1.008 119.410 120.400 0.030 0.000 2.578 116 K HA 0.660 4.977 4.320 -0.005 0.000 0.269 116 K C -0.356 176.298 176.600 0.091 0.000 0.941 116 K CA -0.008 56.300 56.287 0.036 0.000 0.847 116 K CB 1.740 34.252 32.500 0.021 0.000 1.397 116 K HN 1.141 nan 8.250 nan 0.000 0.422 117 G N -0.018 108.854 108.800 0.121 0.000 2.798 117 G HA2 0.828 4.785 3.960 -0.005 0.000 0.286 117 G HA3 0.828 4.785 3.960 -0.005 0.000 0.286 117 G C -0.988 174.011 174.900 0.165 0.000 1.389 117 G CA -0.586 44.643 45.100 0.215 0.000 0.894 117 G HN 0.811 nan 8.290 nan 0.000 0.488 118 G N -1.338 107.598 108.800 0.227 0.000 2.601 118 G HA2 0.553 4.510 3.960 -0.005 0.000 0.291 118 G HA3 0.553 4.510 3.960 -0.005 0.000 0.291 118 G C -1.682 173.316 174.900 0.163 0.000 1.456 118 G CA -0.668 44.541 45.100 0.181 0.000 0.804 118 G HN 0.665 nan 8.290 nan 0.000 0.499 119 I N 0.492 121.119 120.570 0.094 0.000 2.545 119 I HA 0.394 4.561 4.170 -0.005 0.000 0.292 119 I C -0.318 175.842 176.117 0.072 0.000 1.040 119 I CA -0.890 60.401 61.300 -0.017 0.000 1.068 119 I CB 2.521 40.333 38.000 -0.314 0.000 1.251 119 I HN 0.267 nan 8.210 nan 0.000 0.424 120 I N 6.152 126.785 120.570 0.106 0.000 2.329 120 I HA 0.227 4.394 4.170 -0.005 0.000 0.295 120 I C -0.039 176.182 176.117 0.173 0.000 1.109 120 I CA 0.063 61.455 61.300 0.152 0.000 1.297 120 I CB -0.064 38.026 38.000 0.151 0.000 1.433 120 I HN 0.682 nan 8.210 nan 0.000 0.509 121 C N 2.496 121.874 119.300 0.130 0.000 3.275 121 C HA 0.490 4.947 4.460 -0.005 0.000 0.340 121 C C -1.352 173.675 174.990 0.061 0.000 1.366 121 C CA -0.962 58.144 59.018 0.146 0.000 1.227 121 C CB 1.883 29.618 27.740 -0.009 0.000 1.512 121 C HN 0.644 nan 8.230 nan 0.000 0.461 122 D N 1.614 122.040 120.400 0.044 0.000 2.454 122 D HA 0.492 5.129 4.640 -0.005 0.000 0.247 122 D C -1.575 174.696 176.300 -0.049 0.000 1.129 122 D CA -1.699 52.284 54.000 -0.029 0.000 0.877 122 D CB 1.844 42.617 40.800 -0.044 0.000 1.082 122 D HN 0.430 nan 8.370 nan 0.000 0.537 123 P HA -0.032 nan 4.420 nan 0.000 0.226 123 P C 1.164 178.396 177.300 -0.112 0.000 1.153 123 P CA 0.459 63.524 63.100 -0.058 0.000 0.777 123 P CB 0.493 32.203 31.700 0.015 0.000 0.794 124 R N -0.107 120.268 120.500 -0.208 0.000 2.148 124 R HA -0.025 4.312 4.340 -0.005 0.000 0.227 124 R C 1.590 177.843 176.300 -0.078 0.000 1.103 124 R CA 1.730 57.733 56.100 -0.162 0.000 0.983 124 R CB -0.792 29.396 30.300 -0.187 0.000 0.874 124 R HN 0.297 nan 8.270 nan 0.000 0.451 125 T N -2.395 112.125 114.554 -0.057 0.000 3.244 125 T HA 0.335 4.682 4.350 -0.005 0.000 0.254 125 T C 0.411 175.101 174.700 -0.016 0.000 1.024 125 T CA -0.196 61.885 62.100 -0.033 0.000 0.920 125 T CB 0.068 68.923 68.868 -0.022 0.000 1.042 125 T HN -0.089 nan 8.240 nan 0.000 0.572 126 M N 2.158 121.752 119.600 -0.010 0.000 2.465 126 M HA 0.484 4.961 4.480 -0.005 0.000 0.316 126 M C 0.262 176.569 176.300 0.011 0.000 1.121 126 M CA -0.873 54.433 55.300 0.010 0.000 0.934 126 M CB 2.528 35.139 32.600 0.018 0.000 1.692 126 M HN 0.278 nan 8.290 nan 0.000 0.444 127 S N 1.051 116.746 115.700 -0.008 0.000 2.617 127 S HA 0.297 4.764 4.470 -0.005 0.000 0.259 127 S C 0.746 175.431 174.600 0.141 0.000 1.301 127 S CA -0.502 57.671 58.200 -0.044 0.000 0.984 127 S CB 0.427 63.587 63.200 -0.068 0.000 0.954 127 S HN 0.534 nan 8.310 nan 0.000 0.572 128 F N 1.222 121.206 119.950 0.057 0.000 2.134 128 F HA 0.098 4.622 4.527 -0.005 0.000 0.299 128 F C 2.732 178.525 175.800 -0.011 0.000 1.097 128 F CA 0.876 58.952 58.000 0.125 0.000 1.264 128 F CB -1.788 37.330 39.000 0.197 0.000 1.001 128 F HN 0.790 nan 8.300 nan 0.000 0.479 129 G N -0.427 108.440 108.800 0.112 0.000 2.421 129 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.216 129 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.216 129 G C 1.624 176.458 174.900 -0.111 0.000 1.171 129 G CA 0.740 45.803 45.100 -0.062 0.000 0.775 129 G HN 0.356 nan 8.290 nan 0.000 0.543 130 E N -0.060 120.115 120.200 -0.042 0.000 2.085 130 E HA -0.060 4.287 4.350 -0.005 0.000 0.194 130 E C 2.578 179.123 176.600 -0.092 0.000 0.994 130 E CA 0.569 56.937 56.400 -0.054 0.000 0.801 130 E CB -0.183 29.509 29.700 -0.013 0.000 0.743 130 E HN 0.382 nan 8.360 nan 0.000 0.453 131 L N 0.753 121.970 121.223 -0.010 0.000 2.046 131 L HA -0.202 4.135 4.340 -0.005 0.000 0.208 131 L C 2.620 179.490 176.870 0.000 0.000 1.077 131 L CA 1.190 56.069 54.840 0.065 0.000 0.747 131 L CB -0.291 41.947 42.059 0.298 0.000 0.896 131 L HN 0.176 nan 8.230 nan 0.000 0.432 132 E N 0.330 120.301 120.200 -0.381 0.000 2.038 132 E HA -0.261 4.085 4.350 -0.005 0.000 0.195 132 E C 2.373 178.754 176.600 -0.364 0.000 1.000 132 E CA 1.378 57.260 56.400 -0.864 0.000 0.803 132 E CB 0.065 28.895 29.700 -1.450 0.000 0.750 132 E HN 0.344 nan 8.360 nan 0.000 0.448 133 R N -0.115 120.227 120.500 -0.264 0.000 2.092 133 R HA -0.135 4.202 4.340 -0.005 0.000 0.231 133 R C 2.555 178.789 176.300 -0.109 0.000 1.119 133 R CA 1.089 57.093 56.100 -0.160 0.000 0.970 133 R CB -0.371 29.857 30.300 -0.120 0.000 0.864 133 R HN 0.244 nan 8.270 nan 0.000 0.440 134 L N 0.787 121.914 121.223 -0.160 0.000 2.056 134 L HA -0.085 4.252 4.340 -0.005 0.000 0.207 134 L C 1.967 178.802 176.870 -0.058 0.000 1.078 134 L CA 1.765 56.465 54.840 -0.232 0.000 0.749 134 L CB -0.441 41.280 42.059 -0.563 0.000 0.901 134 L HN -0.026 nan 8.230 nan 0.000 0.433 135 S N -0.179 115.572 115.700 0.085 0.000 2.359 135 S HA -0.200 4.267 4.470 -0.005 0.000 0.224 135 S C 2.000 176.759 174.600 0.265 0.000 1.035 135 S CA 1.598 59.982 58.200 0.307 0.000 1.018 135 S CB -0.371 63.094 63.200 0.442 0.000 0.876 135 S HN 0.477 nan 8.310 nan 0.000 0.448 136 R N 0.550 121.134 120.500 0.141 0.000 2.092 136 R HA -0.018 4.318 4.340 -0.005 0.000 0.231 136 R C 2.700 179.060 176.300 0.100 0.000 1.119 136 R CA 1.115 57.284 56.100 0.115 0.000 0.970 136 R CB -0.745 29.570 30.300 0.025 0.000 0.864 136 R HN 0.483 nan 8.270 nan 0.000 0.440 137 G N 0.165 109.009 108.800 0.073 0.000 2.422 137 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.218 137 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.218 137 G C 1.202 176.172 174.900 0.116 0.000 1.146 137 G CA 0.526 45.666 45.100 0.065 0.000 0.769 137 G HN 0.316 nan 8.290 nan 0.000 0.547 138 Y N 1.192 121.516 120.300 0.041 0.000 2.114 138 Y HA -0.113 4.434 4.550 -0.005 0.000 0.284 138 Y C 2.846 178.817 175.900 0.117 0.000 1.143 138 Y CA 1.571 59.717 58.100 0.076 0.000 1.135 138 Y CB -0.429 38.104 38.460 0.121 0.000 0.980 138 Y HN 0.033 nan 8.280 nan 0.000 0.499 139 V N 0.817 120.834 119.914 0.172 0.000 2.287 139 V HA -0.340 3.777 4.120 -0.005 0.000 0.248 139 V C 2.348 178.454 176.094 0.019 0.000 1.053 139 V CA 2.455 64.833 62.300 0.129 0.000 1.027 139 V CB -0.608 31.372 31.823 0.261 0.000 0.646 139 V HN 0.346 nan 8.190 nan 0.000 0.447 140 R N 0.236 120.747 120.500 0.018 0.000 2.120 140 R HA -0.056 4.281 4.340 -0.005 0.000 0.234 140 R C 2.361 178.636 176.300 -0.042 0.000 1.123 140 R CA 1.342 57.428 56.100 -0.024 0.000 0.975 140 R CB -0.593 29.697 30.300 -0.017 0.000 0.866 140 R HN 0.537 nan 8.270 nan 0.000 0.446 141 A N 1.410 124.201 122.820 -0.048 0.000 1.969 141 A HA -0.085 4.232 4.320 -0.005 0.000 0.218 141 A C 2.020 179.547 177.584 -0.094 0.000 1.169 141 A CA 1.343 53.342 52.037 -0.063 0.000 0.635 141 A CB -0.425 18.545 19.000 -0.050 0.000 0.810 141 A HN 0.491 nan 8.150 nan 0.000 0.445 142 I N -2.713 117.769 120.570 -0.147 0.000 4.082 142 I HA 0.133 4.300 4.170 -0.005 0.000 0.337 142 I C 1.712 177.800 176.117 -0.048 0.000 1.352 142 I CA 0.921 62.143 61.300 -0.130 0.000 1.097 142 I CB 0.084 37.933 38.000 -0.252 0.000 1.048 142 I HN 0.188 nan 8.210 nan 0.000 0.393 143 S N 1.216 116.899 115.700 -0.028 0.000 2.402 143 S HA -0.267 4.200 4.470 -0.005 0.000 0.233 143 S C 1.803 176.425 174.600 0.036 0.000 1.030 143 S CA 1.532 59.749 58.200 0.028 0.000 1.003 143 S CB -0.752 62.403 63.200 -0.076 0.000 0.813 143 S HN 0.699 nan 8.310 nan 0.000 0.477 144 Q N 0.888 120.687 119.800 -0.003 0.000 2.297 144 Q HA 0.028 4.365 4.340 -0.005 0.000 0.208 144 Q C 1.931 177.950 176.000 0.031 0.000 0.981 144 Q CA 1.490 57.296 55.803 0.005 0.000 0.876 144 Q CB -0.498 28.235 28.738 -0.008 0.000 0.921 144 Q HN 0.982 nan 8.270 nan 0.000 0.446 145 I N -3.962 116.629 120.570 0.036 0.000 3.936 145 I HA 0.345 4.512 4.170 -0.005 0.000 0.330 145 I C -0.334 175.821 176.117 0.064 0.000 1.509 145 I CA -0.410 60.916 61.300 0.043 0.000 1.126 145 I CB 0.900 38.915 38.000 0.025 0.000 1.115 145 I HN -0.229 nan 8.210 nan 0.000 0.424 146 V N 0.850 120.819 119.914 0.092 0.000 3.049 146 V HA 0.966 5.083 4.120 -0.005 0.000 0.309 146 V C 0.046 176.191 176.094 0.084 0.000 1.148 146 V CA 0.071 62.433 62.300 0.102 0.000 0.990 146 V CB 1.957 33.851 31.823 0.118 0.000 1.039 146 V HN 0.572 nan 8.190 nan 0.000 0.430 147 G N 3.594 112.424 108.800 0.051 0.000 2.350 147 G HA2 0.272 4.229 3.960 -0.005 0.000 0.304 147 G HA3 0.272 4.229 3.960 -0.005 0.000 0.304 147 G C -2.926 172.086 174.900 0.187 0.000 1.421 147 G CA 0.004 45.108 45.100 0.005 0.000 0.934 147 G HN 0.446 nan 8.290 nan 0.000 0.632 148 P HA -0.049 nan 4.420 nan 0.000 0.221 148 P C 1.672 179.272 177.300 0.501 0.000 1.145 148 P CA 2.427 65.786 63.100 0.431 0.000 0.795 148 P CB -0.008 31.911 31.700 0.365 0.000 0.775 149 T N -5.486 109.274 114.554 0.344 0.000 3.069 149 T HA 0.267 4.614 4.350 -0.005 0.000 0.252 149 T C 1.434 176.274 174.700 0.234 0.000 1.053 149 T CA 0.118 62.410 62.100 0.320 0.000 0.964 149 T CB 0.008 69.024 68.868 0.246 0.000 1.005 149 T HN 0.087 nan 8.240 nan 0.000 0.532 150 K N 0.311 120.822 120.400 0.186 0.000 2.354 150 K HA 0.281 4.598 4.320 -0.005 0.000 0.210 150 K C -0.584 176.054 176.600 0.063 0.000 1.184 150 K CA 0.192 56.553 56.287 0.122 0.000 0.880 150 K CB 0.574 33.145 32.500 0.118 0.000 1.328 150 K HN 0.174 nan 8.250 nan 0.000 0.466 151 D N 0.063 120.491 120.400 0.047 0.000 2.614 151 D HA 0.274 4.911 4.640 -0.005 0.000 0.203 151 D C -1.839 174.444 176.300 -0.029 0.000 1.312 151 D CA -0.343 53.647 54.000 -0.016 0.000 0.889 151 D CB 0.981 41.795 40.800 0.023 0.000 1.615 151 D HN -0.015 nan 8.370 nan 0.000 0.567 152 I N 5.347 125.815 120.570 -0.170 0.000 2.437 152 I HA 0.371 4.538 4.170 -0.005 0.000 0.279 152 I C -2.187 173.762 176.117 -0.281 0.000 1.028 152 I CA -1.698 59.468 61.300 -0.223 0.000 1.142 152 I CB 1.869 39.666 38.000 -0.339 0.000 1.266 152 I HN 0.134 nan 8.210 nan 0.000 0.461 153 P HA 0.594 nan 4.420 nan 0.000 0.302 153 P C -0.744 176.408 177.300 -0.248 0.000 1.301 153 P CA -0.420 62.534 63.100 -0.243 0.000 0.745 153 P CB 0.792 32.371 31.700 -0.202 0.000 1.331 154 A N -2.028 120.676 122.820 -0.194 0.000 2.540 154 A HA 0.636 4.953 4.320 -0.005 0.000 0.291 154 A C -3.005 174.478 177.584 -0.167 0.000 1.083 154 A CA -1.193 50.741 52.037 -0.172 0.000 0.650 154 A CB 0.165 19.080 19.000 -0.141 0.000 1.292 154 A HN 0.217 nan 8.150 nan 0.000 0.435 155 P HA 0.469 nan 4.420 nan 0.000 0.272 155 P C -0.679 176.529 177.300 -0.154 0.000 1.230 155 P CA 0.308 63.303 63.100 -0.174 0.000 0.788 155 P CB 0.761 32.368 31.700 -0.155 0.000 0.949 156 D N -0.622 119.678 120.400 -0.166 0.000 3.650 156 D HA 0.094 4.731 4.640 -0.005 0.000 0.341 156 D C -1.061 175.149 176.300 -0.150 0.000 1.479 156 D CA -0.265 53.649 54.000 -0.143 0.000 0.963 156 D CB 0.745 41.470 40.800 -0.125 0.000 1.449 156 D HN -0.051 nan 8.370 nan 0.000 0.601 157 V N 2.763 122.586 119.914 -0.152 0.000 2.458 157 V HA 0.022 4.139 4.120 -0.005 0.000 0.287 157 V C -0.069 175.972 176.094 -0.090 0.000 1.009 157 V CA 0.420 62.595 62.300 -0.208 0.000 1.091 157 V CB -1.048 30.610 31.823 -0.276 0.000 0.960 157 V HN 0.589 nan 8.190 nan 0.000 0.476 158 Y N 2.345 122.638 120.300 -0.012 0.000 3.929 158 Y HA -0.202 4.345 4.550 -0.005 0.000 0.225 158 Y C 0.883 176.697 175.900 -0.144 0.000 1.200 158 Y CA 0.838 58.935 58.100 -0.005 0.000 1.791 158 Y CB -2.449 36.079 38.460 0.113 0.000 1.561 158 Y HN 0.932 nan 8.280 nan 0.000 0.657 159 T N -1.619 112.861 114.554 -0.122 0.000 2.906 159 T HA 0.819 5.166 4.350 -0.005 0.000 0.295 159 T C -0.054 174.524 174.700 -0.203 0.000 1.075 159 T CA -0.192 61.731 62.100 -0.294 0.000 1.005 159 T CB 3.401 71.931 68.868 -0.562 0.000 1.136 159 T HN 0.310 nan 8.240 nan 0.000 0.498 160 N N -0.506 118.061 118.700 -0.223 0.000 3.506 160 N HA 0.344 5.081 4.740 -0.005 0.000 0.331 160 N C 1.018 176.391 175.510 -0.228 0.000 1.631 160 N CA -0.222 52.712 53.050 -0.193 0.000 0.786 160 N CB 0.365 38.752 38.487 -0.166 0.000 2.023 160 N HN 0.617 nan 8.380 nan 0.000 0.621 161 S N -1.721 113.846 115.700 -0.222 0.000 2.428 161 S HA -0.142 4.325 4.470 -0.005 0.000 0.230 161 S C 1.588 176.000 174.600 -0.314 0.000 1.014 161 S CA 1.211 59.276 58.200 -0.224 0.000 0.957 161 S CB -0.350 62.739 63.200 -0.185 0.000 0.784 161 S HN 0.597 nan 8.310 nan 0.000 0.499 162 Q N 1.588 121.134 119.800 -0.423 0.000 2.046 162 Q HA 0.017 4.354 4.340 -0.005 0.000 0.200 162 Q C 1.967 177.459 176.000 -0.846 0.000 0.975 162 Q CA 1.656 57.025 55.803 -0.724 0.000 0.836 162 Q CB -0.544 27.677 28.738 -0.861 0.000 0.896 162 Q HN 0.538 nan 8.270 nan 0.000 0.428 163 I N 0.055 120.324 120.570 -0.502 0.000 2.226 163 I HA -0.241 3.925 4.170 -0.005 0.000 0.245 163 I C 2.026 178.094 176.117 -0.082 0.000 1.100 163 I CA 1.147 62.350 61.300 -0.162 0.000 1.374 163 I CB -0.999 36.899 38.000 -0.170 0.000 1.057 163 I HN 0.354 nan 8.210 nan 0.000 0.413 164 M N 0.700 120.196 119.600 -0.174 0.000 2.108 164 M HA -0.166 4.311 4.480 -0.005 0.000 0.261 164 M C 2.567 178.826 176.300 -0.068 0.000 1.066 164 M CA 1.941 57.166 55.300 -0.126 0.000 1.107 164 M CB -1.588 30.914 32.600 -0.162 0.000 1.356 164 M HN 0.250 nan 8.290 nan 0.000 0.406 165 A N -0.487 122.239 122.820 -0.157 0.000 1.908 165 A HA -0.187 4.130 4.320 -0.005 0.000 0.218 165 A C 1.985 179.606 177.584 0.062 0.000 1.181 165 A CA 1.361 53.332 52.037 -0.111 0.000 0.627 165 A CB -0.939 17.905 19.000 -0.261 0.000 0.818 165 A HN 0.585 nan 8.150 nan 0.000 0.445 166 W N -0.405 120.915 121.300 0.033 0.000 2.418 166 W HA 0.003 4.660 4.660 -0.005 0.000 0.292 166 W C 2.420 179.008 176.519 0.117 0.000 1.213 166 W CA 0.897 58.279 57.345 0.062 0.000 1.283 166 W CB -0.951 28.543 29.460 0.055 0.000 1.119 166 W HN 0.322 nan 8.180 nan 0.000 0.542 167 M N -0.609 119.213 119.600 0.371 0.000 2.175 167 M HA -0.205 4.272 4.480 -0.005 0.000 0.264 167 M C 2.273 178.856 176.300 0.472 0.000 1.063 167 M CA 1.324 56.861 55.300 0.396 0.000 1.119 167 M CB -0.735 32.068 32.600 0.338 0.000 1.377 167 M HN -0.151 nan 8.290 nan 0.000 0.415 168 M N 0.717 120.519 119.600 0.338 0.000 2.117 168 M HA -0.218 4.259 4.480 -0.005 0.000 0.262 168 M C 1.371 177.844 176.300 0.288 0.000 1.065 168 M CA 2.205 57.721 55.300 0.362 0.000 1.114 168 M CB -0.673 32.044 32.600 0.195 0.000 1.361 168 M HN 0.215 nan 8.290 nan 0.000 0.408 169 D N -0.042 120.495 120.400 0.227 0.000 2.104 169 D HA -0.252 4.385 4.640 -0.005 0.000 0.194 169 D C 1.829 178.212 176.300 0.138 0.000 0.994 169 D CA 1.828 55.931 54.000 0.171 0.000 0.830 169 D CB -0.013 40.897 40.800 0.185 0.000 0.959 169 D HN 0.367 nan 8.370 nan 0.000 0.452 170 E N -0.929 119.373 120.200 0.171 0.000 2.085 170 E HA -0.223 4.124 4.350 -0.005 0.000 0.194 170 E C 1.855 178.479 176.600 0.040 0.000 0.994 170 E CA 1.113 57.574 56.400 0.101 0.000 0.801 170 E CB -0.610 29.170 29.700 0.133 0.000 0.743 170 E HN 0.557 nan 8.360 nan 0.000 0.453 171 Y N 0.326 120.600 120.300 -0.044 0.000 2.200 171 Y HA -0.155 4.392 4.550 -0.005 0.000 0.290 171 Y C 2.384 178.140 175.900 -0.239 0.000 1.137 171 Y CA 1.916 59.860 58.100 -0.260 0.000 1.163 171 Y CB -0.256 37.819 38.460 -0.643 0.000 0.988 171 Y HN 0.021 nan 8.280 nan 0.000 0.518 172 S N 0.389 116.079 115.700 -0.016 0.000 2.400 172 S HA -0.182 4.285 4.470 -0.005 0.000 0.232 172 S C 1.931 176.415 174.600 -0.194 0.000 1.025 172 S CA 1.138 59.264 58.200 -0.124 0.000 0.993 172 S CB -0.235 62.971 63.200 0.009 0.000 0.808 172 S HN 0.396 nan 8.310 nan 0.000 0.478 173 R N 1.224 121.648 120.500 -0.127 0.000 2.075 173 R HA 0.110 4.447 4.340 -0.005 0.000 0.232 173 R C 2.268 178.454 176.300 -0.191 0.000 1.126 173 R CA 0.794 56.823 56.100 -0.118 0.000 0.963 173 R CB -1.156 29.106 30.300 -0.064 0.000 0.858 173 R HN 0.422 nan 8.270 nan 0.000 0.435 174 L N 0.595 121.656 121.223 -0.269 0.000 2.079 174 L HA -0.153 4.184 4.340 -0.005 0.000 0.210 174 L C 2.371 179.027 176.870 -0.356 0.000 1.081 174 L CA 1.319 55.973 54.840 -0.310 0.000 0.752 174 L CB -0.391 41.419 42.059 -0.415 0.000 0.896 174 L HN 0.070 nan 8.230 nan 0.000 0.433 175 R N 0.194 120.387 120.500 -0.511 0.000 2.246 175 R HA 0.015 4.352 4.340 -0.005 0.000 0.199 175 R C 0.393 176.456 176.300 -0.396 0.000 0.984 175 R CA 0.192 55.944 56.100 -0.580 0.000 1.015 175 R CB -0.108 29.562 30.300 -1.050 0.000 0.930 175 R HN 0.371 nan 8.270 nan 0.000 0.475 176 E N -0.761 119.286 120.200 -0.255 0.000 3.413 176 E HA -0.208 4.139 4.350 -0.005 0.000 0.300 176 E C -0.997 175.670 176.600 0.113 0.000 0.891 176 E CA 0.975 57.350 56.400 -0.042 0.000 1.050 176 E CB -1.714 28.012 29.700 0.043 0.000 1.534 176 E HN 0.362 nan 8.360 nan 0.000 0.436 177 F N -2.035 117.913 119.950 -0.005 0.000 2.665 177 F HA 0.496 5.019 4.527 -0.005 0.000 0.308 177 F C -0.631 175.198 175.800 0.048 0.000 1.112 177 F CA -1.667 56.346 58.000 0.022 0.000 0.972 177 F CB 1.007 40.022 39.000 0.024 0.000 1.295 177 F HN -0.380 nan 8.300 nan 0.000 0.440 178 D N 2.046 122.592 120.400 0.244 0.000 2.472 178 D HA 0.178 4.815 4.640 -0.005 0.000 0.248 178 D C -0.227 176.235 176.300 0.271 0.000 1.174 178 D CA 0.493 54.605 54.000 0.185 0.000 0.883 178 D CB 1.018 41.914 40.800 0.160 0.000 1.149 178 D HN 0.594 nan 8.370 nan 0.000 0.488 179 S N 4.048 119.868 115.700 0.199 0.000 2.078 179 S HA 0.183 4.650 4.470 -0.005 0.000 0.168 179 S C -1.623 173.137 174.600 0.267 0.000 1.542 179 S CA -1.020 57.343 58.200 0.272 0.000 1.223 179 S CB 1.320 64.694 63.200 0.290 0.000 1.152 179 S HN 0.351 nan 8.310 nan 0.000 0.452 180 P HA -0.088 nan 4.420 nan 0.000 0.216 180 P C 1.657 179.061 177.300 0.174 0.000 1.150 180 P CA 1.072 64.273 63.100 0.168 0.000 0.837 180 P CB -0.180 31.605 31.700 0.141 0.000 0.786 181 G N -0.706 108.206 108.800 0.188 0.000 2.559 181 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.216 181 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.216 181 G C 1.213 176.318 174.900 0.342 0.000 1.126 181 G CA -0.042 45.191 45.100 0.223 0.000 0.778 181 G HN 0.178 nan 8.290 nan 0.000 0.543 182 F N 0.516 120.510 119.950 0.074 0.000 2.216 182 F HA 0.248 4.772 4.527 -0.005 0.000 0.300 182 F C 0.624 176.385 175.800 -0.065 0.000 1.085 182 F CA 0.026 57.961 58.000 -0.108 0.000 1.326 182 F CB 0.128 38.893 39.000 -0.391 0.000 1.027 182 F HN 0.044 nan 8.300 nan 0.000 0.497 183 I N 0.346 120.753 120.570 -0.271 0.000 2.722 183 I HA 0.267 4.434 4.170 -0.005 0.000 0.292 183 I C -0.588 175.423 176.117 -0.177 0.000 1.267 183 I CA -0.454 60.560 61.300 -0.476 0.000 1.036 183 I CB 1.830 39.313 38.000 -0.862 0.000 1.281 183 I HN 0.074 nan 8.210 nan 0.000 0.423 184 T N 1.691 116.155 114.554 -0.150 0.000 2.937 184 T HA 0.685 5.031 4.350 -0.005 0.000 0.283 184 T C 0.737 175.380 174.700 -0.095 0.000 1.012 184 T CA -0.011 62.050 62.100 -0.066 0.000 0.997 184 T CB 1.512 70.372 68.868 -0.014 0.000 1.136 184 T HN 1.443 nan 8.240 nan 0.000 0.551 185 G N 0.562 109.321 108.800 -0.068 0.000 2.160 185 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.244 185 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.244 185 G C -0.125 174.713 174.900 -0.102 0.000 1.022 185 G CA 0.173 45.220 45.100 -0.089 0.000 0.741 185 G HN 0.878 nan 8.290 nan 0.000 0.508 186 K N 0.485 120.834 120.400 -0.085 0.000 2.126 186 K HA 0.446 4.763 4.320 -0.005 0.000 0.257 186 K C -2.192 174.346 176.600 -0.103 0.000 1.007 186 K CA -1.873 54.356 56.287 -0.095 0.000 0.928 186 K CB 0.683 33.143 32.500 -0.066 0.000 1.013 186 K HN -0.001 nan 8.250 nan 0.000 0.473 187 P HA -0.103 nan 4.420 nan 0.000 0.266 187 P C 0.561 177.790 177.300 -0.119 0.000 1.193 187 P CA -0.118 62.911 63.100 -0.119 0.000 0.770 187 P CB 0.369 31.992 31.700 -0.127 0.000 0.836 188 L N 4.085 125.239 121.223 -0.116 0.000 2.013 188 L HA -0.184 4.153 4.340 -0.005 0.000 0.212 188 L C 2.189 178.946 176.870 -0.189 0.000 1.073 188 L CA 2.013 56.768 54.840 -0.141 0.000 0.753 188 L CB -1.684 40.308 42.059 -0.112 0.000 0.890 188 L HN 0.321 nan 8.230 nan 0.000 0.432 189 V N -3.996 115.830 119.914 -0.147 0.000 3.141 189 V HA -0.084 4.033 4.120 -0.005 0.000 0.265 189 V C 1.772 177.779 176.094 -0.146 0.000 1.126 189 V CA 0.841 63.053 62.300 -0.147 0.000 1.141 189 V CB -0.732 31.033 31.823 -0.097 0.000 0.743 189 V HN 0.348 nan 8.190 nan 0.000 0.492 190 L N 1.438 122.582 121.223 -0.132 0.000 2.685 190 L HA 0.546 4.883 4.340 -0.005 0.000 0.233 190 L C 1.547 178.349 176.870 -0.113 0.000 1.173 190 L CA 0.558 55.341 54.840 -0.095 0.000 0.961 190 L CB -0.209 41.817 42.059 -0.056 0.000 1.217 190 L HN 0.603 nan 8.230 nan 0.000 0.478 191 G N -0.016 108.636 108.800 -0.245 0.000 2.141 191 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.195 191 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.195 191 G C 0.499 175.338 174.900 -0.102 0.000 1.012 191 G CA -0.278 44.646 45.100 -0.294 0.000 0.696 191 G HN 0.491 nan 8.290 nan 0.000 0.508 192 G N -0.317 108.401 108.800 -0.137 0.000 2.667 192 G HA2 0.512 4.469 3.960 -0.005 0.000 0.250 192 G HA3 0.512 4.469 3.960 -0.005 0.000 0.250 192 G C 0.394 175.280 174.900 -0.023 0.000 1.212 192 G CA 0.797 45.859 45.100 -0.063 0.000 0.874 192 G HN 1.091 nan 8.290 nan 0.000 0.561 193 S N -0.245 115.461 115.700 0.010 0.000 2.508 193 S HA 0.299 4.766 4.470 -0.005 0.000 0.284 193 S C 0.375 174.995 174.600 0.032 0.000 1.192 193 S CA -0.705 57.515 58.200 0.033 0.000 1.070 193 S CB 0.714 63.944 63.200 0.051 0.000 1.004 193 S HN 0.529 nan 8.310 nan 0.000 0.493 194 Q N 1.442 121.273 119.800 0.051 0.000 2.540 194 Q HA 0.185 4.522 4.340 -0.005 0.000 0.256 194 Q C 1.352 177.406 176.000 0.091 0.000 1.084 194 Q CA 1.226 57.066 55.803 0.062 0.000 0.956 194 Q CB 0.132 28.916 28.738 0.077 0.000 1.303 194 Q HN 1.259 nan 8.270 nan 0.000 0.509 195 G N 1.030 109.877 108.800 0.079 0.000 2.153 195 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.252 195 G HA3 -0.361 3.596 3.960 -0.005 0.000 0.252 195 G C 0.833 175.770 174.900 0.063 0.000 0.994 195 G CA 0.842 45.996 45.100 0.089 0.000 0.698 195 G HN 0.626 nan 8.290 nan 0.000 0.521 196 R N 0.023 120.544 120.500 0.035 0.000 2.153 196 R HA 0.120 4.457 4.340 -0.005 0.000 0.218 196 R C 2.148 178.432 176.300 -0.027 0.000 1.072 196 R CA 1.577 57.681 56.100 0.006 0.000 0.990 196 R CB -0.126 30.170 30.300 -0.005 0.000 0.889 196 R HN 0.435 nan 8.270 nan 0.000 0.452 197 E N -0.488 119.697 120.200 -0.025 0.000 2.107 197 E HA -0.091 4.256 4.350 -0.005 0.000 0.191 197 E C 1.151 177.697 176.600 -0.090 0.000 0.982 197 E CA 1.683 58.056 56.400 -0.045 0.000 0.809 197 E CB 0.332 30.020 29.700 -0.020 0.000 0.756 197 E HN 0.427 nan 8.360 nan 0.000 0.459 198 T N -3.187 111.301 114.554 -0.109 0.000 3.085 198 T HA 0.451 4.798 4.350 -0.005 0.000 0.264 198 T C 1.647 176.179 174.700 -0.280 0.000 1.019 198 T CA 0.244 62.180 62.100 -0.274 0.000 0.910 198 T CB 0.556 69.261 68.868 -0.272 0.000 1.059 198 T HN 0.128 nan 8.240 nan 0.000 0.542 199 A N 2.318 125.058 122.820 -0.134 0.000 1.915 199 A HA -0.167 4.150 4.320 -0.005 0.000 0.220 199 A C 2.457 179.960 177.584 -0.135 0.000 1.198 199 A CA 2.632 54.614 52.037 -0.091 0.000 0.647 199 A CB -1.629 17.349 19.000 -0.036 0.000 0.825 199 A HN 0.546 nan 8.150 nan 0.000 0.456 200 T N -0.225 114.234 114.554 -0.159 0.000 2.770 200 T HA 0.094 4.440 4.350 -0.005 0.000 0.263 200 T C 2.249 176.832 174.700 -0.196 0.000 1.039 200 T CA 1.544 63.557 62.100 -0.145 0.000 1.142 200 T CB -0.453 68.340 68.868 -0.124 0.000 0.868 200 T HN 0.635 nan 8.240 nan 0.000 0.435 201 A N 1.294 123.916 122.820 -0.330 0.000 1.930 201 A HA -0.127 4.190 4.320 -0.005 0.000 0.217 201 A C 2.250 179.596 177.584 -0.396 0.000 1.175 201 A CA 1.363 53.149 52.037 -0.418 0.000 0.627 201 A CB -0.635 17.937 19.000 -0.712 0.000 0.815 201 A HN 0.523 nan 8.150 nan 0.000 0.443 202 Q N -0.834 118.710 119.800 -0.427 0.000 2.181 202 Q HA -0.125 4.212 4.340 -0.005 0.000 0.205 202 Q C 2.068 177.986 176.000 -0.137 0.000 0.980 202 Q CA 1.217 56.899 55.803 -0.202 0.000 0.862 202 Q CB -0.349 28.329 28.738 -0.099 0.000 0.905 202 Q HN 0.699 nan 8.270 nan 0.000 0.429 203 G N -0.404 108.330 108.800 -0.111 0.000 2.464 203 G HA2 -0.113 3.844 3.960 -0.005 0.000 0.217 203 G HA3 -0.113 3.844 3.960 -0.005 0.000 0.217 203 G C 1.444 176.310 174.900 -0.055 0.000 1.138 203 G CA 0.312 45.377 45.100 -0.058 0.000 0.793 203 G HN 0.163 nan 8.290 nan 0.000 0.539 204 V N 1.962 121.830 119.914 -0.077 0.000 2.261 204 V HA -0.228 3.889 4.120 -0.005 0.000 0.246 204 V C 3.396 179.440 176.094 -0.084 0.000 1.047 204 V CA 2.562 64.833 62.300 -0.049 0.000 1.015 204 V CB -1.143 30.656 31.823 -0.039 0.000 0.642 204 V HN 0.635 nan 8.190 nan 0.000 0.446 205 T N -0.795 113.644 114.554 -0.192 0.000 2.720 205 T HA -0.204 4.143 4.350 -0.005 0.000 0.268 205 T C 1.776 176.321 174.700 -0.258 0.000 1.037 205 T CA 2.017 63.882 62.100 -0.392 0.000 1.144 205 T CB -0.660 67.555 68.868 -1.088 0.000 0.864 205 T HN 0.397 nan 8.240 nan 0.000 0.444 206 I N 0.842 121.306 120.570 -0.177 0.000 2.361 206 I HA -0.095 4.072 4.170 -0.005 0.000 0.251 206 I C 2.792 178.845 176.117 -0.107 0.000 1.133 206 I CA 0.659 61.898 61.300 -0.100 0.000 1.413 206 I CB -0.496 37.474 38.000 -0.049 0.000 1.073 206 I HN 0.371 nan 8.210 nan 0.000 0.424 207 C N 0.398 119.665 119.300 -0.054 0.000 2.450 207 C HA -0.041 4.416 4.460 -0.005 0.000 0.279 207 C C 2.704 177.662 174.990 -0.055 0.000 1.335 207 C CA 0.383 59.395 59.018 -0.009 0.000 1.749 207 C CB -0.764 27.069 27.740 0.154 0.000 1.963 207 C HN 0.438 nan 8.230 nan 0.000 0.501 208 I N 1.000 121.555 120.570 -0.025 0.000 2.163 208 I HA -0.202 3.965 4.170 -0.005 0.000 0.240 208 I C 2.483 178.574 176.117 -0.043 0.000 1.081 208 I CA 1.610 62.914 61.300 0.007 0.000 1.353 208 I CB -0.545 37.494 38.000 0.065 0.000 1.054 208 I HN 0.374 nan 8.210 nan 0.000 0.407 209 E N 0.436 120.612 120.200 -0.041 0.000 2.130 209 E HA -0.243 4.104 4.350 -0.005 0.000 0.196 209 E C 1.981 178.473 176.600 -0.180 0.000 0.998 209 E CA 1.188 57.559 56.400 -0.049 0.000 0.806 209 E CB -0.043 29.654 29.700 -0.004 0.000 0.738 209 E HN 0.489 nan 8.360 nan 0.000 0.459 210 E N -0.039 119.934 120.200 -0.378 0.000 2.190 210 E HA 0.014 4.361 4.350 -0.005 0.000 0.191 210 E C 2.046 178.240 176.600 -0.676 0.000 0.978 210 E CA 0.653 56.663 56.400 -0.649 0.000 0.839 210 E CB -0.062 28.978 29.700 -1.101 0.000 0.787 210 E HN 0.201 nan 8.360 nan 0.000 0.473 211 A N 1.396 123.899 122.820 -0.528 0.000 1.902 211 A HA -0.132 4.185 4.320 -0.005 0.000 0.217 211 A C 2.556 180.119 177.584 -0.036 0.000 1.181 211 A CA 1.375 53.379 52.037 -0.056 0.000 0.623 211 A CB -0.729 18.357 19.000 0.144 0.000 0.818 211 A HN 0.115 nan 8.150 nan 0.000 0.443 212 V N -0.064 119.816 119.914 -0.057 0.000 2.515 212 V HA -0.245 3.872 4.120 -0.005 0.000 0.250 212 V C 2.433 178.505 176.094 -0.036 0.000 1.058 212 V CA 2.288 64.576 62.300 -0.019 0.000 1.064 212 V CB -0.602 31.220 31.823 -0.002 0.000 0.675 212 V HN 0.554 nan 8.190 nan 0.000 0.461 213 K N -0.186 120.164 120.400 -0.082 0.000 2.063 213 K HA -0.159 4.158 4.320 -0.005 0.000 0.208 213 K C 2.181 178.744 176.600 -0.061 0.000 1.048 213 K CA 1.122 57.362 56.287 -0.078 0.000 0.928 213 K CB -0.158 32.272 32.500 -0.117 0.000 0.713 213 K HN 0.272 nan 8.250 nan 0.000 0.442 214 K N 0.680 121.032 120.400 -0.080 0.000 2.283 214 K HA -0.094 4.223 4.320 -0.005 0.000 0.202 214 K C 1.228 177.854 176.600 0.042 0.000 1.048 214 K CA 0.988 57.250 56.287 -0.041 0.000 0.948 214 K CB 0.124 32.566 32.500 -0.098 0.000 0.742 214 K HN -0.106 nan 8.250 nan 0.000 0.458 215 K N -0.383 120.040 120.400 0.038 0.000 2.514 215 K HA 0.152 4.469 4.320 -0.005 0.000 0.207 215 K C 0.665 177.285 176.600 0.033 0.000 1.035 215 K CA 0.312 56.631 56.287 0.053 0.000 1.113 215 K CB 0.306 32.844 32.500 0.064 0.000 0.846 215 K HN 0.233 nan 8.250 nan 0.000 0.491 216 G N 0.698 109.510 108.800 0.019 0.000 2.451 216 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.253 216 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.253 216 G C 0.324 175.228 174.900 0.007 0.000 1.033 216 G CA 0.738 45.845 45.100 0.012 0.000 0.633 216 G HN 0.316 nan 8.290 nan 0.000 0.537 217 I N 1.207 121.784 120.570 0.011 0.000 2.813 217 I HA 0.249 4.416 4.170 -0.005 0.000 0.287 217 I C 0.918 177.034 176.117 -0.001 0.000 1.196 217 I CA 0.192 61.497 61.300 0.008 0.000 1.421 217 I CB 0.572 38.581 38.000 0.016 0.000 1.365 217 I HN -0.080 nan 8.210 nan 0.000 0.591 218 K N 5.281 125.679 120.400 -0.004 0.000 2.143 218 K HA 0.234 4.551 4.320 -0.005 0.000 0.272 218 K C 0.807 177.401 176.600 -0.009 0.000 1.001 218 K CA -0.333 55.948 56.287 -0.010 0.000 0.915 218 K CB 1.268 33.759 32.500 -0.014 0.000 1.047 218 K HN 0.606 nan 8.250 nan 0.000 0.458 219 L N 3.760 124.977 121.223 -0.010 0.000 2.012 219 L HA -0.277 4.060 4.340 -0.005 0.000 0.210 219 L C 2.360 179.214 176.870 -0.027 0.000 1.073 219 L CA 1.859 56.696 54.840 -0.005 0.000 0.748 219 L CB -0.159 41.901 42.059 0.001 0.000 0.891 219 L HN 0.746 nan 8.230 nan 0.000 0.431 220 Q N -0.467 119.306 119.800 -0.045 0.000 2.197 220 Q HA -0.259 4.078 4.340 -0.005 0.000 0.207 220 Q C 1.130 177.104 176.000 -0.044 0.000 0.984 220 Q CA 2.388 58.154 55.803 -0.061 0.000 0.869 220 Q CB -0.712 27.989 28.738 -0.063 0.000 0.906 220 Q HN 0.655 nan 8.270 nan 0.000 0.426 221 N N 0.745 119.429 118.700 -0.027 0.000 2.398 221 N HA 0.243 4.980 4.740 -0.005 0.000 0.188 221 N C -0.196 175.310 175.510 -0.006 0.000 1.122 221 N CA 0.019 53.059 53.050 -0.017 0.000 0.866 221 N CB 0.423 38.903 38.487 -0.011 0.000 0.970 221 N HN 0.299 nan 8.380 nan 0.000 0.462 222 A N 1.577 124.397 122.820 -0.001 0.000 2.401 222 A HA 0.320 4.637 4.320 -0.005 0.000 0.259 222 A C 0.081 177.675 177.584 0.016 0.000 1.103 222 A CA -0.321 51.725 52.037 0.015 0.000 0.789 222 A CB 0.366 19.383 19.000 0.027 0.000 1.035 222 A HN 0.230 nan 8.150 nan 0.000 0.491 223 R N 1.710 122.225 120.500 0.025 0.000 2.295 223 R HA 0.624 4.961 4.340 -0.005 0.000 0.324 223 R C -1.067 175.260 176.300 0.045 0.000 0.968 223 R CA -0.257 55.857 56.100 0.024 0.000 0.837 223 R CB 1.576 31.889 30.300 0.022 0.000 1.133 223 R HN 0.727 nan 8.270 nan 0.000 0.450 224 I N 3.885 124.483 120.570 0.047 0.000 2.582 224 I HA 0.442 4.609 4.170 -0.005 0.000 0.292 224 I C -1.048 175.112 176.117 0.071 0.000 1.066 224 I CA -1.084 60.257 61.300 0.068 0.000 1.053 224 I CB 1.743 39.793 38.000 0.083 0.000 1.241 224 I HN 0.570 nan 8.210 nan 0.000 0.421 225 I N 7.829 128.450 120.570 0.085 0.000 2.377 225 I HA 0.438 4.605 4.170 -0.005 0.000 0.293 225 I C -0.739 175.427 176.117 0.082 0.000 0.987 225 I CA -0.551 60.801 61.300 0.087 0.000 1.185 225 I CB 1.640 39.703 38.000 0.106 0.000 1.341 225 I HN 0.370 nan 8.210 nan 0.000 0.455 226 I N 5.672 126.290 120.570 0.081 0.000 2.439 226 I HA 0.267 4.434 4.170 -0.005 0.000 0.285 226 I C -0.303 175.866 176.117 0.087 0.000 1.021 226 I CA -0.604 60.755 61.300 0.098 0.000 1.091 226 I CB 1.556 39.641 38.000 0.141 0.000 1.242 226 I HN 0.534 nan 8.210 nan 0.000 0.439 227 Q N 4.082 123.928 119.800 0.078 0.000 2.340 227 Q HA 0.525 4.862 4.340 -0.005 0.000 0.249 227 Q C 0.359 176.419 176.000 0.100 0.000 0.957 227 Q CA -0.227 55.618 55.803 0.070 0.000 0.882 227 Q CB 1.558 30.327 28.738 0.051 0.000 1.235 227 Q HN 0.919 nan 8.270 nan 0.000 0.439 228 G N 1.174 110.040 108.800 0.110 0.000 2.999 228 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.686 228 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.686 228 G C -0.909 174.144 174.900 0.256 0.000 1.057 228 G CA -0.703 44.479 45.100 0.137 0.000 0.784 228 G HN 0.555 nan 8.290 nan 0.000 0.575 229 F N 3.131 123.092 119.950 0.019 0.000 2.815 229 F HA 0.494 5.017 4.527 -0.006 0.000 0.335 229 F C 1.357 177.171 175.800 0.023 0.000 1.179 229 F CA 0.249 58.261 58.000 0.020 0.000 1.204 229 F CB 0.200 39.205 39.000 0.007 0.000 1.050 229 F HN 0.837 nan 8.300 nan 0.000 0.510 230 G N 0.454 109.267 108.800 0.022 0.000 2.514 230 G HA2 -0.023 3.934 3.960 -0.005 0.000 0.245 230 G HA3 -0.023 3.934 3.960 -0.005 0.000 0.245 230 G C 1.038 175.889 174.900 -0.082 0.000 1.488 230 G CA -0.113 44.965 45.100 -0.037 0.000 1.063 230 G HN 0.301 nan 8.290 nan 0.000 0.557 231 N N -0.092 118.581 118.700 -0.045 0.000 2.061 231 N HA -0.212 4.525 4.740 -0.005 0.000 0.193 231 N C 2.511 178.025 175.510 0.006 0.000 1.030 231 N CA 1.156 54.190 53.050 -0.026 0.000 0.856 231 N CB -0.113 38.360 38.487 -0.022 0.000 1.023 231 N HN 0.452 nan 8.380 nan 0.000 0.424 232 A N 1.061 123.880 122.820 -0.002 0.000 1.841 232 A HA -0.003 4.313 4.320 -0.005 0.000 0.214 232 A C 2.388 180.014 177.584 0.071 0.000 1.195 232 A CA 1.808 53.854 52.037 0.015 0.000 0.611 232 A CB -1.287 17.710 19.000 -0.005 0.000 0.835 232 A HN 0.390 nan 8.150 nan 0.000 0.443 233 G N -0.016 108.818 108.800 0.057 0.000 2.446 233 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.217 233 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.217 233 G C 1.995 176.942 174.900 0.077 0.000 1.168 233 G CA 1.999 47.167 45.100 0.114 0.000 0.771 233 G HN 0.876 nan 8.290 nan 0.000 0.551 234 S N -0.031 115.571 115.700 -0.164 0.000 2.402 234 S HA -0.034 4.433 4.470 -0.005 0.000 0.229 234 S C 2.123 176.681 174.600 -0.069 0.000 1.021 234 S CA 1.160 59.132 58.200 -0.380 0.000 0.974 234 S CB -0.453 62.355 63.200 -0.653 0.000 0.800 234 S HN 0.280 nan 8.310 nan 0.000 0.484 235 F N 2.495 122.398 119.950 -0.078 0.000 2.113 235 F HA 0.077 4.601 4.527 -0.005 0.000 0.297 235 F C 2.009 177.855 175.800 0.076 0.000 1.103 235 F CA 1.011 59.010 58.000 -0.001 0.000 1.248 235 F CB -0.300 38.692 39.000 -0.014 0.000 0.999 235 F HN 0.107 nan 8.300 nan 0.000 0.475 236 L N 0.257 121.689 121.223 0.349 0.000 2.017 236 L HA -0.159 4.177 4.340 -0.005 0.000 0.208 236 L C 2.814 179.832 176.870 0.247 0.000 1.073 236 L CA 1.738 56.755 54.840 0.295 0.000 0.745 236 L CB -2.343 39.847 42.059 0.217 0.000 0.894 236 L HN 0.282 nan 8.230 nan 0.000 0.432 237 A N 0.546 123.490 122.820 0.206 0.000 1.863 237 A HA -0.350 3.967 4.320 -0.005 0.000 0.218 237 A C 2.481 180.154 177.584 0.149 0.000 1.233 237 A CA 2.729 54.892 52.037 0.209 0.000 0.655 237 A CB -0.796 18.395 19.000 0.319 0.000 0.839 237 A HN 0.398 nan 8.150 nan 0.000 0.454 238 K N -1.679 118.756 120.400 0.058 0.000 2.057 238 K HA -0.172 4.145 4.320 -0.005 0.000 0.207 238 K C 1.849 178.454 176.600 0.010 0.000 1.049 238 K CA 1.743 58.036 56.287 0.010 0.000 0.931 238 K CB -0.358 32.082 32.500 -0.101 0.000 0.714 238 K HN 0.460 nan 8.250 nan 0.000 0.440 239 F N 0.826 120.680 119.950 -0.160 0.000 2.102 239 F HA -0.218 4.307 4.527 -0.005 0.000 0.298 239 F C 2.096 177.882 175.800 -0.023 0.000 1.105 239 F CA 1.572 59.496 58.000 -0.127 0.000 1.239 239 F CB -0.227 38.715 39.000 -0.097 0.000 0.991 239 F HN 0.035 nan 8.300 nan 0.000 0.474 240 M N 0.130 119.798 119.600 0.114 0.000 2.099 240 M HA -0.130 4.347 4.480 -0.005 0.000 0.262 240 M C 2.240 178.499 176.300 -0.067 0.000 1.067 240 M CA 2.146 57.461 55.300 0.025 0.000 1.124 240 M CB -1.072 31.641 32.600 0.187 0.000 1.353 240 M HN 0.415 nan 8.290 nan 0.000 0.410 241 H N 0.013 119.041 119.070 -0.069 0.000 2.289 241 H HA -0.174 4.379 4.556 -0.004 0.000 0.296 241 H C 1.383 176.633 175.328 -0.129 0.000 1.091 241 H CA 2.562 58.566 56.048 -0.074 0.000 1.274 241 H CB -0.277 29.466 29.762 -0.032 0.000 1.364 241 H HN 0.352 nan 8.280 nan 0.000 0.490 242 D N 0.020 120.311 120.400 -0.182 0.000 2.263 242 D HA -0.075 4.562 4.640 -0.005 0.000 0.208 242 D C 1.945 178.044 176.300 -0.335 0.000 0.971 242 D CA 1.112 54.960 54.000 -0.252 0.000 0.867 242 D CB -0.501 40.206 40.800 -0.156 0.000 0.929 242 D HN 0.595 nan 8.370 nan 0.000 0.492 243 A N -0.146 122.414 122.820 -0.432 0.000 2.209 243 A HA 0.323 4.639 4.320 -0.005 0.000 0.212 243 A C 1.793 179.219 177.584 -0.262 0.000 1.158 243 A CA 1.188 52.982 52.037 -0.405 0.000 0.742 243 A CB -0.255 18.410 19.000 -0.557 0.000 0.790 243 A HN 0.262 nan 8.150 nan 0.000 0.472 244 G N -2.379 106.260 108.800 -0.268 0.000 2.132 244 G HA2 0.146 4.103 3.960 -0.005 0.000 0.228 244 G HA3 0.146 4.103 3.960 -0.005 0.000 0.228 244 G C 0.309 175.121 174.900 -0.148 0.000 1.000 244 G CA 0.380 45.355 45.100 -0.209 0.000 0.693 244 G HN 1.502 nan 8.290 nan 0.000 0.515 245 A N -0.646 122.092 122.820 -0.137 0.000 2.248 245 A HA 0.886 5.203 4.320 -0.005 0.000 0.316 245 A C 0.216 177.777 177.584 -0.039 0.000 1.101 245 A CA -0.403 51.594 52.037 -0.067 0.000 0.875 245 A CB 0.902 19.879 19.000 -0.038 0.000 1.207 245 A HN 0.348 nan 8.150 nan 0.000 0.504 246 K N 0.515 120.909 120.400 -0.011 0.000 2.449 246 K HA 0.453 4.770 4.320 -0.005 0.000 0.257 246 K C -1.340 175.266 176.600 0.009 0.000 0.989 246 K CA -0.363 55.924 56.287 -0.000 0.000 0.916 246 K CB 1.766 34.252 32.500 -0.023 0.000 1.136 246 K HN 0.325 nan 8.250 nan 0.000 0.439 247 V N 5.813 125.746 119.914 0.031 0.000 2.302 247 V HA -0.019 4.098 4.120 -0.005 0.000 0.244 247 V C 1.477 177.545 176.094 -0.043 0.000 1.160 247 V CA -0.023 62.291 62.300 0.022 0.000 1.127 247 V CB -0.500 31.357 31.823 0.056 0.000 1.253 247 V HN 0.750 nan 8.190 nan 0.000 0.496 248 I N 3.282 123.811 120.570 -0.068 0.000 2.194 248 I HA -0.062 4.105 4.170 -0.005 0.000 0.246 248 I C 1.460 177.460 176.117 -0.194 0.000 1.093 248 I CA 1.403 62.592 61.300 -0.186 0.000 1.355 248 I CB -0.444 37.465 38.000 -0.153 0.000 1.046 248 I HN 0.679 nan 8.210 nan 0.000 0.413 249 G N -0.949 107.822 108.800 -0.047 0.000 2.620 249 G HA2 0.649 4.606 3.960 -0.005 0.000 0.301 249 G HA3 0.649 4.606 3.960 -0.005 0.000 0.301 249 G C -1.221 173.661 174.900 -0.029 0.000 1.347 249 G CA -0.281 44.822 45.100 0.004 0.000 0.971 249 G HN 0.000 nan 8.290 nan 0.000 0.488 250 I N -0.119 120.395 120.570 -0.094 0.000 3.239 250 I HA 0.835 5.002 4.170 -0.005 0.000 0.314 250 I C -0.375 175.669 176.117 -0.122 0.000 1.126 250 I CA -0.964 60.230 61.300 -0.176 0.000 0.973 250 I CB 2.536 40.261 38.000 -0.459 0.000 1.252 250 I HN 0.743 nan 8.210 nan 0.000 0.463 251 S N 1.984 117.619 115.700 -0.107 0.000 2.565 251 S HA 0.556 5.023 4.470 -0.005 0.000 0.274 251 S C -1.986 172.621 174.600 0.012 0.000 1.144 251 S CA -0.623 57.552 58.200 -0.042 0.000 0.849 251 S CB 1.743 64.944 63.200 0.001 0.000 1.103 251 S HN 0.782 nan 8.310 nan 0.000 0.455 252 D N 1.494 121.908 120.400 0.022 0.000 3.009 252 D HA 0.704 5.341 4.640 -0.005 0.000 0.318 252 D C 1.347 177.673 176.300 0.043 0.000 1.273 252 D CA -0.128 53.908 54.000 0.061 0.000 1.001 252 D CB 0.215 41.067 40.800 0.086 0.000 1.411 252 D HN 0.817 nan 8.370 nan 0.000 0.577 253 A N -0.177 122.671 122.820 0.046 0.000 1.917 253 A HA -0.240 4.077 4.320 -0.005 0.000 0.219 253 A C 1.754 179.356 177.584 0.029 0.000 1.182 253 A CA 1.855 53.913 52.037 0.035 0.000 0.633 253 A CB -1.255 17.766 19.000 0.035 0.000 0.819 253 A HN 0.601 nan 8.150 nan 0.000 0.448 254 N N -0.711 118.008 118.700 0.032 0.000 2.244 254 N HA 0.121 4.858 4.740 -0.005 0.000 0.183 254 N C 0.905 176.429 175.510 0.023 0.000 1.016 254 N CA 0.962 54.030 53.050 0.029 0.000 0.866 254 N CB 0.068 38.577 38.487 0.036 0.000 0.980 254 N HN 0.627 nan 8.380 nan 0.000 0.430 255 G N -1.275 107.536 108.800 0.017 0.000 2.340 255 G HA2 0.262 4.219 3.960 -0.005 0.000 0.282 255 G HA3 0.262 4.219 3.960 -0.005 0.000 0.282 255 G C -1.248 173.648 174.900 -0.007 0.000 1.312 255 G CA -0.446 44.659 45.100 0.009 0.000 0.942 255 G HN 0.314 nan 8.290 nan 0.000 0.495 256 G N -1.019 107.775 108.800 -0.011 0.000 2.498 256 G HA2 0.712 4.668 3.960 -0.005 0.000 0.312 256 G HA3 0.712 4.668 3.960 -0.005 0.000 0.312 256 G C -1.027 173.852 174.900 -0.036 0.000 1.230 256 G CA -0.702 44.382 45.100 -0.028 0.000 0.968 256 G HN 0.694 nan 8.290 nan 0.000 0.481 257 L N 0.981 122.158 121.223 -0.078 0.000 2.341 257 L HA 0.473 4.810 4.340 -0.005 0.000 0.278 257 L C -1.157 175.711 176.870 -0.004 0.000 1.005 257 L CA -0.925 53.859 54.840 -0.093 0.000 0.818 257 L CB 1.403 43.308 42.059 -0.257 0.000 1.259 257 L HN 0.634 nan 8.230 nan 0.000 0.418 258 Y N 4.106 124.349 120.300 -0.093 0.000 2.446 258 Y HA 0.561 5.108 4.550 -0.005 0.000 0.345 258 Y C -0.337 175.528 175.900 -0.059 0.000 0.984 258 Y CA -0.590 57.470 58.100 -0.065 0.000 1.058 258 Y CB 1.666 40.102 38.460 -0.040 0.000 1.220 258 Y HN 0.651 nan 8.280 nan 0.000 0.455 259 N N 7.154 125.457 118.700 -0.661 0.000 2.812 259 N HA 0.209 4.946 4.740 -0.005 0.000 0.262 259 N C -2.764 172.417 175.510 -0.548 0.000 1.241 259 N CA -1.383 51.398 53.050 -0.447 0.000 0.854 259 N CB 2.084 40.435 38.487 -0.227 0.000 1.506 259 N HN 0.308 nan 8.380 nan 0.000 0.576 260 P HA -0.086 nan 4.420 nan 0.000 0.219 260 P C 0.236 177.430 177.300 -0.177 0.000 1.144 260 P CA 1.248 64.155 63.100 -0.322 0.000 0.806 260 P CB 0.419 32.052 31.700 -0.111 0.000 0.771 261 D N -1.516 118.797 120.400 -0.145 0.000 2.277 261 D HA 0.188 4.825 4.640 -0.005 0.000 0.208 261 D C 1.062 177.314 176.300 -0.080 0.000 0.962 261 D CA 1.151 55.099 54.000 -0.086 0.000 0.865 261 D CB -0.293 40.470 40.800 -0.061 0.000 0.939 261 D HN 0.126 nan 8.370 nan 0.000 0.510 262 G N 0.089 108.821 108.800 -0.113 0.000 3.226 262 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.685 262 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.685 262 G C -0.624 174.234 174.900 -0.070 0.000 1.207 262 G CA -0.918 44.137 45.100 -0.075 0.000 0.877 262 G HN 0.126 nan 8.290 nan 0.000 0.585 263 L N 1.235 122.407 121.223 -0.085 0.000 2.472 263 L HA 0.367 4.704 4.340 -0.005 0.000 0.260 263 L C 0.767 177.603 176.870 -0.057 0.000 1.209 263 L CA -0.533 54.246 54.840 -0.102 0.000 0.817 263 L CB 0.572 42.536 42.059 -0.158 0.000 1.106 263 L HN 0.596 nan 8.230 nan 0.000 0.479 264 D N 1.320 121.691 120.400 -0.048 0.000 2.517 264 D HA 0.121 4.758 4.640 -0.005 0.000 0.220 264 D C 1.059 177.334 176.300 -0.042 0.000 1.158 264 D CA -0.143 53.852 54.000 -0.008 0.000 0.992 264 D CB 0.424 41.279 40.800 0.091 0.000 1.058 264 D HN 0.252 nan 8.370 nan 0.000 0.516 265 I N 3.492 123.966 120.570 -0.160 0.000 2.252 265 I HA -0.113 4.054 4.170 -0.005 0.000 0.245 265 I C -0.673 175.383 176.117 -0.102 0.000 1.102 265 I CA 0.600 61.824 61.300 -0.127 0.000 1.385 265 I CB -2.145 35.766 38.000 -0.148 0.000 1.064 265 I HN 0.287 nan 8.210 nan 0.000 0.414 266 P HA -0.229 nan 4.420 nan 0.000 0.216 266 P C 1.997 179.344 177.300 0.078 0.000 1.150 266 P CA 1.670 64.730 63.100 -0.066 0.000 0.843 266 P CB -0.209 31.450 31.700 -0.069 0.000 0.787 267 Y N -0.320 119.966 120.300 -0.024 0.000 2.206 267 Y HA -0.079 4.467 4.550 -0.006 0.000 0.292 267 Y C 2.098 178.047 175.900 0.081 0.000 1.123 267 Y CA 0.926 59.047 58.100 0.034 0.000 1.142 267 Y CB -0.539 37.949 38.460 0.048 0.000 1.006 267 Y HN -0.238 nan 8.280 nan 0.000 0.518 268 L N -0.064 121.115 121.223 -0.073 0.000 2.093 268 L HA -0.241 4.096 4.340 -0.005 0.000 0.208 268 L C 2.312 179.260 176.870 0.131 0.000 1.085 268 L CA 0.985 55.772 54.840 -0.088 0.000 0.755 268 L CB -0.524 41.465 42.059 -0.116 0.000 0.904 268 L HN 0.325 nan 8.230 nan 0.000 0.435 269 L N -0.310 121.010 121.223 0.161 0.000 2.012 269 L HA -0.273 4.063 4.340 -0.005 0.000 0.210 269 L C 2.255 179.140 176.870 0.026 0.000 1.073 269 L CA 1.535 56.426 54.840 0.084 0.000 0.748 269 L CB -0.580 41.485 42.059 0.010 0.000 0.891 269 L HN 0.281 nan 8.230 nan 0.000 0.431 270 D N 0.496 120.905 120.400 0.016 0.000 2.221 270 D HA -0.149 4.488 4.640 -0.005 0.000 0.204 270 D C 0.383 176.682 176.300 -0.002 0.000 0.982 270 D CA 1.003 55.018 54.000 0.025 0.000 0.857 270 D CB 0.181 41.039 40.800 0.097 0.000 0.934 270 D HN 0.209 nan 8.370 nan 0.000 0.475 271 K N 0.692 121.057 120.400 -0.059 0.000 2.521 271 K HA 0.445 4.762 4.320 -0.005 0.000 0.248 271 K C -0.237 176.371 176.600 0.012 0.000 0.978 271 K CA -0.743 55.520 56.287 -0.039 0.000 0.947 271 K CB 2.102 34.548 32.500 -0.091 0.000 1.165 271 K HN 0.126 nan 8.250 nan 0.000 0.445 272 R N 0.439 120.959 120.500 0.032 0.000 2.756 272 R HA 0.417 4.754 4.340 -0.005 0.000 0.273 272 R C -1.677 174.645 176.300 0.037 0.000 1.030 272 R CA -0.821 55.316 56.100 0.063 0.000 0.887 272 R CB 0.885 31.255 30.300 0.117 0.000 1.274 272 R HN 0.255 nan 8.270 nan 0.000 0.461 278 V N -2.293 117.702 119.914 0.135 0.000 3.294 278 V HA 0.269 4.386 4.120 -0.005 0.000 0.255 278 V C 1.823 178.002 176.094 0.142 0.000 1.528 278 V CA 2.030 64.403 62.300 0.123 0.000 1.086 278 V CB 0.076 31.974 31.823 0.123 0.000 0.906 278 V HN 0.541 nan 8.190 nan 0.000 0.433 279 T N 2.044 116.650 114.554 0.085 0.000 2.720 279 T HA -0.193 4.154 4.350 -0.005 0.000 0.268 279 T C 1.800 176.607 174.700 0.178 0.000 1.037 279 T CA 2.418 64.578 62.100 0.099 0.000 1.144 279 T CB -0.463 68.423 68.868 0.029 0.000 0.864 279 T HN 1.007 nan 8.240 nan 0.000 0.444 280 N N 1.267 120.033 118.700 0.111 0.000 2.184 280 N HA -0.133 4.604 4.740 -0.005 0.000 0.190 280 N C 1.154 176.694 175.510 0.051 0.000 1.011 280 N CA 1.062 54.157 53.050 0.074 0.000 0.867 280 N CB -0.429 38.084 38.487 0.044 0.000 0.993 280 N HN 0.235 nan 8.380 nan 0.000 0.433 281 L N -0.658 120.583 121.223 0.030 0.000 2.645 281 L HA 0.333 4.669 4.340 -0.005 0.000 0.234 281 L C -0.622 175.981 176.870 -0.445 0.000 1.165 281 L CA 0.245 54.975 54.840 -0.183 0.000 0.944 281 L CB -1.758 40.146 42.059 -0.259 0.000 1.149 281 L HN 0.153 nan 8.230 nan 0.000 0.446 282 F N -0.705 119.246 119.950 0.002 0.000 2.576 282 F HA 0.435 4.959 4.527 -0.005 0.000 0.313 282 F C 0.950 176.755 175.800 0.008 0.000 1.078 282 F CA -0.964 57.041 58.000 0.008 0.000 0.921 282 F CB 1.689 40.688 39.000 -0.001 0.000 1.232 282 F HN -0.163 nan 8.300 nan 0.000 0.459 283 T N -2.584 112.093 114.554 0.205 0.000 2.847 283 T HA 0.499 4.846 4.350 -0.005 0.000 0.279 283 T C 0.377 175.153 174.700 0.127 0.000 0.984 283 T CA 0.241 62.416 62.100 0.126 0.000 0.988 283 T CB 1.090 70.008 68.868 0.082 0.000 1.040 283 T HN 1.174 nan 8.240 nan 0.000 0.528 284 D N -1.760 118.689 120.400 0.081 0.000 2.947 284 D HA -0.106 4.530 4.640 -0.005 0.000 0.224 284 D C 0.040 176.373 176.300 0.054 0.000 1.132 284 D CA 0.491 54.529 54.000 0.063 0.000 0.801 284 D CB -2.302 38.537 40.800 0.065 0.000 1.097 284 D HN 0.790 nan 8.370 nan 0.000 0.431 285 V N 0.991 120.939 119.914 0.056 0.000 2.405 285 V HA 0.528 4.645 4.120 -0.005 0.000 0.264 285 V C 1.279 177.389 176.094 0.026 0.000 1.048 285 V CA 0.084 62.408 62.300 0.040 0.000 0.966 285 V CB 0.571 32.426 31.823 0.053 0.000 1.015 285 V HN 0.715 nan 8.190 nan 0.000 0.477 286 I N 3.015 123.595 120.570 0.017 0.000 3.110 286 I HA 0.664 4.831 4.170 -0.005 0.000 0.314 286 I C 0.741 176.860 176.117 0.003 0.000 1.020 286 I CA -0.441 60.863 61.300 0.007 0.000 1.169 286 I CB 1.370 39.368 38.000 -0.004 0.000 1.437 286 I HN 0.591 nan 8.210 nan 0.000 0.595 287 T N -0.424 114.128 114.554 -0.003 0.000 2.913 287 T HA 0.270 4.617 4.350 -0.005 0.000 0.287 287 T C 0.576 175.273 174.700 -0.005 0.000 1.008 287 T CA -0.360 61.739 62.100 -0.002 0.000 1.067 287 T CB 0.976 69.842 68.868 -0.002 0.000 0.996 287 T HN 0.749 nan 8.240 nan 0.000 0.513 288 N N 0.604 119.304 118.700 0.000 0.000 2.192 288 N HA -0.138 4.598 4.740 -0.005 0.000 0.188 288 N C 1.606 177.114 175.510 -0.004 0.000 1.013 288 N CA 1.347 54.398 53.050 0.002 0.000 0.863 288 N CB -0.130 38.362 38.487 0.008 0.000 0.990 288 N HN 0.709 nan 8.380 nan 0.000 0.430 289 E N 0.581 120.778 120.200 -0.006 0.000 2.031 289 E HA -0.222 4.124 4.350 -0.005 0.000 0.193 289 E C 1.832 178.420 176.600 -0.021 0.000 0.994 289 E CA 1.401 57.795 56.400 -0.009 0.000 0.800 289 E CB -0.138 29.558 29.700 -0.007 0.000 0.752 289 E HN 0.607 nan 8.360 nan 0.000 0.447 290 E N 0.407 120.589 120.200 -0.030 0.000 2.158 290 E HA -0.113 4.234 4.350 -0.005 0.000 0.191 290 E C 2.035 178.586 176.600 -0.082 0.000 0.982 290 E CA 0.416 56.784 56.400 -0.055 0.000 0.823 290 E CB -0.277 29.387 29.700 -0.059 0.000 0.766 290 E HN 0.143 nan 8.360 nan 0.000 0.468 291 L N 1.509 122.697 121.223 -0.058 0.000 2.081 291 L HA -0.148 4.189 4.340 -0.005 0.000 0.212 291 L C 2.203 179.049 176.870 -0.039 0.000 1.080 291 L CA 1.536 56.345 54.840 -0.052 0.000 0.754 291 L CB -0.355 41.703 42.059 -0.002 0.000 0.893 291 L HN 0.205 nan 8.230 nan 0.000 0.433 292 L N -0.897 120.312 121.223 -0.023 0.000 2.131 292 L HA -0.203 4.133 4.340 -0.005 0.000 0.210 292 L C 2.127 178.984 176.870 -0.021 0.000 1.092 292 L CA 1.401 56.235 54.840 -0.010 0.000 0.759 292 L CB -0.523 41.533 42.059 -0.005 0.000 0.903 292 L HN 0.363 nan 8.230 nan 0.000 0.435 293 E N -0.640 119.533 120.200 -0.045 0.000 2.479 293 E HA -0.009 4.338 4.350 -0.005 0.000 0.193 293 E C 0.420 176.972 176.600 -0.080 0.000 1.049 293 E CA -0.159 56.214 56.400 -0.046 0.000 0.870 293 E CB 0.350 30.025 29.700 -0.041 0.000 0.944 293 E HN 0.180 nan 8.360 nan 0.000 0.492 294 K N 1.550 121.868 120.400 -0.137 0.000 2.234 294 K HA 0.008 4.325 4.320 -0.005 0.000 0.251 294 K C -0.167 176.390 176.600 -0.072 0.000 1.011 294 K CA -0.006 56.133 56.287 -0.246 0.000 0.889 294 K CB 0.305 32.466 32.500 -0.565 0.000 1.011 294 K HN -0.142 nan 8.250 nan 0.000 0.505 295 D N -0.022 120.368 120.400 -0.017 0.000 2.308 295 D HA 0.327 4.964 4.640 -0.005 0.000 0.251 295 D C -0.855 175.544 176.300 0.164 0.000 1.127 295 D CA -0.260 53.789 54.000 0.083 0.000 0.876 295 D CB 0.206 41.065 40.800 0.099 0.000 1.176 295 D HN 0.542 nan 8.370 nan 0.000 0.446 296 C N 1.968 121.334 119.300 0.110 0.000 3.275 296 C HA 0.436 4.893 4.460 -0.005 0.000 0.340 296 C C 0.654 175.687 174.990 0.072 0.000 1.366 296 C CA -0.728 58.352 59.018 0.105 0.000 1.227 296 C CB 0.979 28.790 27.740 0.118 0.000 1.512 296 C HN 0.561 nan 8.230 nan 0.000 0.461 297 D N 0.603 121.041 120.400 0.063 0.000 2.149 297 D HA 0.158 4.794 4.640 -0.005 0.000 0.206 297 D C 0.294 176.630 176.300 0.060 0.000 0.967 297 D CA 1.613 55.647 54.000 0.055 0.000 0.848 297 D CB 0.225 41.053 40.800 0.048 0.000 0.998 297 D HN 0.633 nan 8.370 nan 0.000 0.474 298 I N 1.494 122.103 120.570 0.065 0.000 2.436 298 I HA 0.207 4.374 4.170 -0.005 0.000 0.289 298 I C -0.574 175.586 176.117 0.071 0.000 1.010 298 I CA -0.447 60.894 61.300 0.069 0.000 1.098 298 I CB 2.911 40.956 38.000 0.075 0.000 1.266 298 I HN -0.152 nan 8.210 nan 0.000 0.434 299 L N 7.559 128.821 121.223 0.065 0.000 2.296 299 L HA 0.618 4.955 4.340 -0.005 0.000 0.286 299 L C -1.099 175.807 176.870 0.060 0.000 1.023 299 L CA -0.674 54.202 54.840 0.061 0.000 0.812 299 L CB 1.609 43.697 42.059 0.048 0.000 1.223 299 L HN 0.331 nan 8.230 nan 0.000 0.421 300 V N 6.446 126.398 119.914 0.064 0.000 2.305 300 V HA 0.346 4.463 4.120 -0.005 0.000 0.275 300 V C -2.198 173.929 176.094 0.055 0.000 1.020 300 V CA -1.378 60.959 62.300 0.062 0.000 0.811 300 V CB 1.243 33.111 31.823 0.075 0.000 1.031 300 V HN 0.648 nan 8.190 nan 0.000 0.439 301 P HA 0.491 nan 4.420 nan 0.000 0.285 301 P C -0.464 176.855 177.300 0.032 0.000 1.259 301 P CA -0.071 63.050 63.100 0.035 0.000 0.794 301 P CB 1.852 33.566 31.700 0.023 0.000 0.940 302 A N 3.049 125.890 122.820 0.034 0.000 2.269 302 A HA 0.732 5.048 4.320 -0.005 0.000 0.319 302 A C 0.594 178.186 177.584 0.014 0.000 1.110 302 A CA 0.168 52.221 52.037 0.027 0.000 0.847 302 A CB -0.009 19.015 19.000 0.040 0.000 1.161 302 A HN 0.803 nan 8.150 nan 0.000 0.497 303 A N 0.200 123.021 122.820 0.001 0.000 5.989 303 A HA 0.010 4.327 4.320 -0.005 0.000 0.346 303 A C 0.542 178.120 177.584 -0.010 0.000 1.838 303 A CA 0.937 52.969 52.037 -0.009 0.000 0.926 303 A CB -2.073 16.926 19.000 -0.003 0.000 1.300 303 A HN 2.431 nan 8.150 nan 0.000 0.441 304 I N -1.976 118.587 120.570 -0.011 0.000 7.658 304 I HA -0.160 4.007 4.170 -0.005 0.000 0.126 304 I C 0.685 176.795 176.117 -0.011 0.000 1.662 304 I CA 0.959 62.254 61.300 -0.008 0.000 2.297 304 I CB -2.877 35.124 38.000 0.001 0.000 3.355 304 I HN 0.944 nan 8.210 nan 0.000 0.241 305 S N 7.195 122.885 115.700 -0.017 0.000 2.568 305 S HA 0.143 4.610 4.470 -0.005 0.000 0.282 305 S C 1.145 175.739 174.600 -0.009 0.000 1.338 305 S CA 0.005 58.195 58.200 -0.017 0.000 1.045 305 S CB 0.318 63.505 63.200 -0.023 0.000 0.873 305 S HN 0.710 nan 8.310 nan 0.000 0.516 306 N N 1.323 120.019 118.700 -0.007 0.000 2.727 306 N HA -0.167 4.569 4.740 -0.005 0.000 0.249 306 N C 0.653 176.163 175.510 -0.001 0.000 1.048 306 N CA 0.427 53.476 53.050 -0.003 0.000 0.714 306 N CB -0.640 37.846 38.487 -0.001 0.000 0.959 306 N HN 0.590 nan 8.380 nan 0.000 0.544 307 Q N 0.301 120.101 119.800 -0.001 0.000 1.993 307 Q HA 0.079 4.416 4.340 -0.005 0.000 0.202 307 Q C 1.073 177.074 176.000 0.001 0.000 0.984 307 Q CA 1.115 56.919 55.803 0.001 0.000 0.837 307 Q CB 0.159 28.900 28.738 0.004 0.000 0.902 307 Q HN 0.636 nan 8.270 nan 0.000 0.423 308 I N 2.182 122.751 120.570 -0.001 0.000 2.322 308 I HA 0.082 4.249 4.170 -0.005 0.000 0.292 308 I C 0.697 176.809 176.117 -0.008 0.000 1.060 308 I CA -0.255 61.042 61.300 -0.005 0.000 1.309 308 I CB 0.910 38.905 38.000 -0.008 0.000 1.415 308 I HN 0.116 nan 8.210 nan 0.000 0.492 309 T N 2.011 116.561 114.554 -0.007 0.000 2.678 309 T HA 0.571 4.918 4.350 -0.005 0.000 0.260 309 T C 1.078 175.773 174.700 -0.009 0.000 0.932 309 T CA -0.089 62.008 62.100 -0.005 0.000 1.043 309 T CB 1.412 70.281 68.868 0.003 0.000 1.413 309 T HN 0.422 nan 8.240 nan 0.000 0.568 310 A N 0.296 123.118 122.820 0.002 0.000 2.014 310 A HA 0.084 4.401 4.320 -0.005 0.000 0.218 310 A C 2.189 179.803 177.584 0.050 0.000 1.163 310 A CA 1.275 53.321 52.037 0.015 0.000 0.652 310 A CB -0.897 18.119 19.000 0.026 0.000 0.808 310 A HN 0.842 nan 8.150 nan 0.000 0.449 311 K N 0.087 120.510 120.400 0.038 0.000 1.973 311 K HA -0.097 4.220 4.320 -0.005 0.000 0.210 311 K C 1.833 178.465 176.600 0.053 0.000 1.045 311 K CA 1.674 57.989 56.287 0.047 0.000 0.937 311 K CB -0.380 32.136 32.500 0.027 0.000 0.721 311 K HN 0.538 nan 8.250 nan 0.000 0.438 312 N N 0.458 119.175 118.700 0.027 0.000 2.149 312 N HA -0.192 4.545 4.740 -0.005 0.000 0.188 312 N C 1.859 177.377 175.510 0.014 0.000 1.019 312 N CA 0.735 53.797 53.050 0.019 0.000 0.857 312 N CB -0.149 38.340 38.487 0.003 0.000 0.997 312 N HN 0.238 nan 8.380 nan 0.000 0.426 313 A N 0.884 123.692 122.820 -0.020 0.000 1.948 313 A HA -0.214 4.103 4.320 -0.005 0.000 0.220 313 A C 1.600 179.115 177.584 -0.114 0.000 1.177 313 A CA 1.543 53.522 52.037 -0.097 0.000 0.636 313 A CB -0.853 18.037 19.000 -0.183 0.000 0.815 313 A HN 0.413 nan 8.150 nan 0.000 0.449 314 H N -0.430 118.639 119.070 -0.001 0.000 2.495 314 H HA 0.005 4.558 4.556 -0.005 0.000 0.287 314 H C 1.509 176.835 175.328 -0.002 0.000 1.033 314 H CA 1.157 57.204 56.048 -0.001 0.000 1.307 314 H CB 0.132 29.893 29.762 -0.002 0.000 1.401 314 H HN 0.455 nan 8.280 nan 0.000 0.555 315 N N 0.289 119.048 118.700 0.098 0.000 2.424 315 N HA -0.016 4.721 4.740 -0.005 0.000 0.178 315 N C -0.068 175.456 175.510 0.022 0.000 1.060 315 N CA 0.203 53.283 53.050 0.049 0.000 0.901 315 N CB 0.223 38.728 38.487 0.031 0.000 0.979 315 N HN 0.171 nan 8.380 nan 0.000 0.451 316 I N 1.548 122.127 120.570 0.015 0.000 2.668 316 I HA -0.087 4.080 4.170 -0.005 0.000 0.285 316 I C 1.544 177.670 176.117 0.015 0.000 1.168 316 I CA 0.496 61.800 61.300 0.007 0.000 1.424 316 I CB 0.894 38.894 38.000 0.000 0.000 1.377 316 I HN -0.022 nan 8.210 nan 0.000 0.560 317 Q N 4.699 124.509 119.800 0.016 0.000 2.408 317 Q HA 0.352 4.689 4.340 -0.005 0.000 0.205 317 Q C 0.514 176.533 176.000 0.033 0.000 0.919 317 Q CA 0.115 55.932 55.803 0.023 0.000 0.932 317 Q CB 0.396 29.146 28.738 0.020 0.000 1.058 317 Q HN 0.816 nan 8.270 nan 0.000 0.517 318 A N -0.390 122.451 122.820 0.035 0.000 2.462 318 A HA 0.157 4.474 4.320 -0.005 0.000 0.243 318 A C 0.968 178.577 177.584 0.043 0.000 1.076 318 A CA 0.324 52.387 52.037 0.044 0.000 0.773 318 A CB 0.620 19.649 19.000 0.047 0.000 1.010 318 A HN 0.249 nan 8.150 nan 0.000 0.493 319 S N 0.931 116.660 115.700 0.049 0.000 2.428 319 S HA 0.091 4.558 4.470 -0.005 0.000 0.230 319 S C 0.470 175.107 174.600 0.062 0.000 1.014 319 S CA 0.827 59.058 58.200 0.052 0.000 0.957 319 S CB -0.480 62.752 63.200 0.053 0.000 0.784 319 S HN 0.550 nan 8.310 nan 0.000 0.499 320 I N 1.390 121.999 120.570 0.065 0.000 2.478 320 I HA 0.366 4.533 4.170 -0.005 0.000 0.287 320 I C -1.316 174.842 176.117 0.068 0.000 1.042 320 I CA -0.721 60.626 61.300 0.079 0.000 1.067 320 I CB 2.317 40.372 38.000 0.092 0.000 1.233 320 I HN -0.199 nan 8.210 nan 0.000 0.431 321 V N 6.993 126.944 119.914 0.062 0.000 2.394 321 V HA 0.393 4.510 4.120 -0.005 0.000 0.282 321 V C -0.130 176.001 176.094 0.062 0.000 1.031 321 V CA -0.666 61.666 62.300 0.052 0.000 0.881 321 V CB 1.785 33.627 31.823 0.032 0.000 0.982 321 V HN 0.402 nan 8.190 nan 0.000 0.451 322 V N 4.838 124.790 119.914 0.064 0.000 2.304 322 V HA 0.307 4.424 4.120 -0.005 0.000 0.278 322 V C 0.218 176.341 176.094 0.049 0.000 1.018 322 V CA -0.763 61.578 62.300 0.068 0.000 0.814 322 V CB 1.049 32.921 31.823 0.082 0.000 1.021 322 V HN 0.926 nan 8.190 nan 0.000 0.440 323 E N 3.897 124.119 120.200 0.037 0.000 2.415 323 E HA 0.155 4.501 4.350 -0.005 0.000 0.263 323 E C 0.460 177.073 176.600 0.022 0.000 0.995 323 E CA -0.128 56.286 56.400 0.024 0.000 0.915 323 E CB 1.154 30.863 29.700 0.014 0.000 0.951 323 E HN 0.454 nan 8.360 nan 0.000 0.449 324 R N 1.602 122.111 120.500 0.016 0.000 2.652 324 R HA 0.357 4.694 4.340 -0.005 0.000 0.372 324 R C -1.033 175.262 176.300 -0.009 0.000 1.104 324 R CA 0.089 56.193 56.100 0.007 0.000 1.072 324 R CB 0.463 30.774 30.300 0.017 0.000 1.367 324 R HN 0.563 nan 8.270 nan 0.000 0.577 325 A N -0.295 122.517 122.820 -0.014 0.000 2.549 325 A HA 0.210 4.527 4.320 -0.005 0.000 0.291 325 A C -0.229 177.330 177.584 -0.042 0.000 1.034 325 A CA -0.445 51.572 52.037 -0.033 0.000 0.655 325 A CB 0.500 19.482 19.000 -0.030 0.000 1.299 325 A HN 0.285 nan 8.150 nan 0.000 0.427 326 N N -0.446 118.212 118.700 -0.070 0.000 2.690 326 N HA -0.223 4.514 4.740 -0.005 0.000 0.249 326 N C 0.888 176.358 175.510 -0.068 0.000 1.125 326 N CA 2.426 55.428 53.050 -0.080 0.000 0.794 326 N CB -0.511 37.939 38.487 -0.061 0.000 1.152 326 N HN 2.638 nan 8.380 nan 0.000 0.571 327 G N -0.085 108.683 108.800 -0.053 0.000 2.324 327 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.292 327 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.292 327 G C -0.913 173.976 174.900 -0.018 0.000 1.079 327 G CA 0.185 45.266 45.100 -0.032 0.000 1.026 327 G HN 0.469 nan 8.290 nan 0.000 0.506 328 P HA 0.067 nan 4.420 nan 0.000 0.236 328 P C 0.433 177.732 177.300 -0.003 0.000 1.177 328 P CA 0.903 64.000 63.100 -0.006 0.000 0.773 328 P CB 0.437 32.137 31.700 -0.001 0.000 0.878 329 T N 0.608 115.161 114.554 -0.001 0.000 2.792 329 T HA 0.357 4.704 4.350 -0.005 0.000 0.280 329 T C 0.309 175.009 174.700 0.001 0.000 0.990 329 T CA -0.354 61.744 62.100 -0.003 0.000 0.960 329 T CB 1.552 70.416 68.868 -0.007 0.000 0.939 329 T HN 0.077 nan 8.240 nan 0.000 0.439 330 T N 0.433 114.987 114.554 -0.001 0.000 2.788 330 T HA 0.316 4.663 4.350 -0.005 0.000 0.287 330 T C 1.620 176.323 174.700 0.005 0.000 1.007 330 T CA -0.645 61.458 62.100 0.005 0.000 1.005 330 T CB 0.301 69.171 68.868 0.003 0.000 1.012 330 T HN 0.298 nan 8.240 nan 0.000 0.530 331 I N 0.868 121.446 120.570 0.015 0.000 2.264 331 I HA -0.155 4.012 4.170 -0.005 0.000 0.248 331 I C 2.385 178.501 176.117 -0.002 0.000 1.111 331 I CA 1.569 62.878 61.300 0.014 0.000 1.382 331 I CB -0.549 37.466 38.000 0.025 0.000 1.060 331 I HN 0.712 nan 8.210 nan 0.000 0.418 332 D N 0.753 121.151 120.400 -0.004 0.000 2.103 332 D HA -0.116 4.520 4.640 -0.005 0.000 0.199 332 D C 2.313 178.593 176.300 -0.033 0.000 0.978 332 D CA 1.571 55.563 54.000 -0.012 0.000 0.829 332 D CB -0.116 40.682 40.800 -0.003 0.000 0.981 332 D HN 0.397 nan 8.370 nan 0.000 0.464 333 A N 1.466 124.266 122.820 -0.034 0.000 1.902 333 A HA -0.185 4.132 4.320 -0.005 0.000 0.217 333 A C 2.466 180.014 177.584 -0.060 0.000 1.181 333 A CA 2.614 54.617 52.037 -0.055 0.000 0.623 333 A CB -1.096 17.880 19.000 -0.039 0.000 0.818 333 A HN 0.381 nan 8.150 nan 0.000 0.443 334 T N -1.730 112.800 114.554 -0.041 0.000 2.708 334 T HA -0.209 4.138 4.350 -0.005 0.000 0.266 334 T C 1.910 176.579 174.700 -0.051 0.000 1.037 334 T CA 1.694 63.768 62.100 -0.043 0.000 1.146 334 T CB -0.344 68.503 68.868 -0.036 0.000 0.865 334 T HN 0.489 nan 8.240 nan 0.000 0.435 335 K N 0.760 121.133 120.400 -0.045 0.000 2.020 335 K HA -0.080 4.237 4.320 -0.005 0.000 0.212 335 K C 2.359 178.924 176.600 -0.059 0.000 1.050 335 K CA 1.816 58.077 56.287 -0.044 0.000 0.929 335 K CB -0.480 32.002 32.500 -0.030 0.000 0.714 335 K HN 0.442 nan 8.250 nan 0.000 0.443 336 I N 1.121 121.637 120.570 -0.089 0.000 2.091 336 I HA -0.352 3.815 4.170 -0.005 0.000 0.239 336 I C 2.250 178.290 176.117 -0.128 0.000 1.061 336 I CA 1.407 62.616 61.300 -0.152 0.000 1.317 336 I CB -0.289 37.523 38.000 -0.313 0.000 1.031 336 I HN 0.161 nan 8.210 nan 0.000 0.401 337 L N 0.384 121.541 121.223 -0.110 0.000 2.083 337 L HA -0.236 4.101 4.340 -0.005 0.000 0.209 337 L C 2.279 179.122 176.870 -0.045 0.000 1.083 337 L CA 1.595 56.392 54.840 -0.072 0.000 0.752 337 L CB -0.829 41.197 42.059 -0.054 0.000 0.899 337 L HN 0.351 nan 8.230 nan 0.000 0.433 338 N N 0.344 119.015 118.700 -0.047 0.000 2.043 338 N HA -0.229 4.508 4.740 -0.005 0.000 0.193 338 N C 1.772 177.263 175.510 -0.032 0.000 1.037 338 N CA 1.737 54.762 53.050 -0.041 0.000 0.851 338 N CB -0.012 38.445 38.487 -0.050 0.000 1.027 338 N HN 0.299 nan 8.380 nan 0.000 0.422 339 E N -0.312 119.869 120.200 -0.031 0.000 2.085 339 E HA -0.109 4.238 4.350 -0.005 0.000 0.194 339 E C 1.673 178.270 176.600 -0.005 0.000 0.994 339 E CA 0.947 57.338 56.400 -0.016 0.000 0.801 339 E CB -0.036 29.659 29.700 -0.008 0.000 0.743 339 E HN 0.375 nan 8.360 nan 0.000 0.453 340 R N -0.210 120.284 120.500 -0.010 0.000 2.357 340 R HA 0.004 4.341 4.340 -0.005 0.000 0.202 340 R C 1.093 177.398 176.300 0.008 0.000 1.047 340 R CA 0.632 56.736 56.100 0.006 0.000 1.034 340 R CB -0.058 30.241 30.300 -0.001 0.000 0.875 340 R HN 0.298 nan 8.270 nan 0.000 0.473 341 G N 1.491 110.292 108.800 0.002 0.000 2.168 341 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.257 341 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.257 341 G C 0.303 175.216 174.900 0.021 0.000 0.997 341 G CA 0.484 45.590 45.100 0.010 0.000 0.708 341 G HN 0.365 nan 8.290 nan 0.000 0.520 342 V N -1.078 118.846 119.914 0.015 0.000 2.686 342 V HA 0.740 4.857 4.120 -0.005 0.000 0.295 342 V C 0.723 176.838 176.094 0.035 0.000 1.055 342 V CA -0.984 61.333 62.300 0.028 0.000 1.050 342 V CB 1.686 33.520 31.823 0.019 0.000 0.984 342 V HN 0.721 nan 8.190 nan 0.000 0.482 343 L N 6.441 127.705 121.223 0.067 0.000 2.312 343 L HA 0.473 4.810 4.340 -0.005 0.000 0.287 343 L C -0.333 176.584 176.870 0.078 0.000 1.091 343 L CA 0.072 54.971 54.840 0.097 0.000 0.846 343 L CB 0.400 42.562 42.059 0.172 0.000 1.219 343 L HN 0.851 nan 8.230 nan 0.000 0.439 344 L N 6.220 127.466 121.223 0.038 0.000 2.259 344 L HA 0.437 4.774 4.340 -0.005 0.000 0.288 344 L C -0.744 176.131 176.870 0.009 0.000 1.051 344 L CA -0.529 54.323 54.840 0.020 0.000 0.824 344 L CB 1.008 43.060 42.059 -0.012 0.000 1.206 344 L HN 0.353 nan 8.230 nan 0.000 0.429 345 V N 7.539 127.480 119.914 0.045 0.000 2.372 345 V HA 0.298 4.415 4.120 -0.005 0.000 0.261 345 V C -1.851 174.253 176.094 0.017 0.000 1.055 345 V CA -1.467 60.855 62.300 0.037 0.000 0.930 345 V CB 0.371 32.281 31.823 0.145 0.000 1.031 345 V HN 0.655 nan 8.190 nan 0.000 0.479 346 P HA 0.151 nan 4.420 nan 0.000 0.274 346 P C 0.525 177.836 177.300 0.019 0.000 1.237 346 P CA -0.222 62.871 63.100 -0.011 0.000 0.793 346 P CB 1.183 32.852 31.700 -0.052 0.000 0.977 347 D N 1.080 121.495 120.400 0.026 0.000 2.123 347 D HA -0.185 4.452 4.640 -0.005 0.000 0.196 347 D C 1.661 177.986 176.300 0.041 0.000 0.992 347 D CA 1.137 55.151 54.000 0.023 0.000 0.833 347 D CB -0.536 40.265 40.800 0.003 0.000 0.954 347 D HN 0.326 nan 8.370 nan 0.000 0.455 348 I N -0.414 120.207 120.570 0.085 0.000 2.454 348 I HA -0.198 3.969 4.170 -0.005 0.000 0.254 348 I C 1.932 178.104 176.117 0.091 0.000 1.156 348 I CA 0.754 62.133 61.300 0.132 0.000 1.433 348 I CB 0.072 38.248 38.000 0.294 0.000 1.082 348 I HN 0.156 nan 8.210 nan 0.000 0.432 349 L N 0.396 121.655 121.223 0.060 0.000 2.168 349 L HA 0.200 4.537 4.340 -0.005 0.000 0.203 349 L C 2.387 179.289 176.870 0.053 0.000 1.078 349 L CA 1.844 56.712 54.840 0.046 0.000 0.780 349 L CB -0.776 41.291 42.059 0.015 0.000 0.939 349 L HN 0.098 nan 8.230 nan 0.000 0.451 350 A N -0.557 122.293 122.820 0.050 0.000 1.930 350 A HA -0.126 4.190 4.320 -0.005 0.000 0.217 350 A C 2.242 179.836 177.584 0.017 0.000 1.175 350 A CA 1.519 53.586 52.037 0.049 0.000 0.627 350 A CB -0.960 18.068 19.000 0.046 0.000 0.815 350 A HN 0.621 nan 8.150 nan 0.000 0.443 351 S N -0.733 114.972 115.700 0.007 0.000 2.671 351 S HA 0.457 4.924 4.470 -0.005 0.000 0.220 351 S C 1.333 175.922 174.600 -0.019 0.000 0.951 351 S CA 0.555 58.745 58.200 -0.017 0.000 0.932 351 S CB -0.053 63.132 63.200 -0.025 0.000 0.777 351 S HN 0.717 nan 8.310 nan 0.000 0.508 352 A N 1.009 123.827 122.820 -0.003 0.000 2.235 352 A HA 0.449 4.766 4.320 -0.005 0.000 0.208 352 A C 2.035 179.602 177.584 -0.029 0.000 1.172 352 A CA 0.583 52.617 52.037 -0.006 0.000 0.786 352 A CB -1.130 17.878 19.000 0.012 0.000 0.804 352 A HN 0.631 nan 8.150 nan 0.000 0.479 353 G N 0.159 108.938 108.800 -0.036 0.000 2.422 353 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.218 353 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.218 353 G C 1.465 176.326 174.900 -0.064 0.000 1.146 353 G CA 1.145 46.216 45.100 -0.049 0.000 0.769 353 G HN 0.593 nan 8.290 nan 0.000 0.547 354 G N 0.497 109.261 108.800 -0.060 0.000 2.459 354 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.217 354 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.217 354 G C 1.750 176.619 174.900 -0.052 0.000 1.183 354 G CA 1.232 46.296 45.100 -0.059 0.000 0.776 354 G HN 0.303 nan 8.290 nan 0.000 0.552 355 V N 0.941 120.828 119.914 -0.045 0.000 2.515 355 V HA -0.148 3.969 4.120 -0.005 0.000 0.250 355 V C 3.150 179.223 176.094 -0.036 0.000 1.058 355 V CA 2.240 64.525 62.300 -0.026 0.000 1.064 355 V CB -0.630 31.186 31.823 -0.012 0.000 0.675 355 V HN 0.406 nan 8.190 nan 0.000 0.461 356 T N 0.742 115.231 114.554 -0.110 0.000 2.708 356 T HA -0.169 4.178 4.350 -0.005 0.000 0.266 356 T C 1.950 176.358 174.700 -0.487 0.000 1.037 356 T CA 1.906 63.842 62.100 -0.274 0.000 1.146 356 T CB -0.331 68.365 68.868 -0.287 0.000 0.865 356 T HN 0.525 nan 8.240 nan 0.000 0.435 357 V N 1.213 120.970 119.914 -0.262 0.000 2.626 357 V HA -0.077 4.040 4.120 -0.005 0.000 0.252 357 V C 2.552 178.660 176.094 0.024 0.000 1.067 357 V CA 1.799 64.055 62.300 -0.074 0.000 1.081 357 V CB -1.235 30.634 31.823 0.075 0.000 0.686 357 V HN 0.552 nan 8.190 nan 0.000 0.468 358 S N 0.340 116.049 115.700 0.015 0.000 2.368 358 S HA -0.276 4.191 4.470 -0.005 0.000 0.224 358 S C 2.087 176.801 174.600 0.189 0.000 1.029 358 S CA 1.432 59.672 58.200 0.066 0.000 0.988 358 S CB -0.982 62.229 63.200 0.018 0.000 0.838 358 S HN 0.780 nan 8.310 nan 0.000 0.462 359 Y N 1.731 122.086 120.300 0.092 0.000 2.151 359 Y HA -0.137 4.410 4.550 -0.006 0.000 0.284 359 Y C 1.713 177.829 175.900 0.360 0.000 1.166 359 Y CA 1.594 59.836 58.100 0.236 0.000 1.163 359 Y CB -0.896 37.569 38.460 0.009 0.000 0.974 359 Y HN 0.306 nan 8.280 nan 0.000 0.511 360 F N 0.854 120.772 119.950 -0.054 0.000 2.234 360 F HA -0.069 4.455 4.527 -0.005 0.000 0.299 360 F C 2.572 178.159 175.800 -0.356 0.000 1.087 360 F CA 1.281 59.111 58.000 -0.283 0.000 1.340 360 F CB -1.220 37.773 39.000 -0.012 0.000 1.031 360 F HN 0.240 nan 8.300 nan 0.000 0.500 361 E N -0.673 119.561 120.200 0.056 0.000 2.058 361 E HA -0.309 4.038 4.350 -0.005 0.000 0.194 361 E C 2.240 178.858 176.600 0.031 0.000 0.997 361 E CA 1.722 58.125 56.400 0.005 0.000 0.801 361 E CB -0.541 29.203 29.700 0.072 0.000 0.746 361 E HN 0.459 nan 8.360 nan 0.000 0.450 362 W N 0.528 121.800 121.300 -0.047 0.000 2.350 362 W HA -0.205 4.452 4.660 -0.006 0.000 0.289 362 W C 1.841 178.311 176.519 -0.082 0.000 1.215 362 W CA 1.404 58.751 57.345 0.003 0.000 1.236 362 W CB -0.133 29.430 29.460 0.173 0.000 1.130 362 W HN -0.059 nan 8.180 nan 0.000 0.541 363 V N 0.655 120.471 119.914 -0.163 0.000 2.427 363 V HA -0.313 3.803 4.120 -0.005 0.000 0.248 363 V C 2.237 178.061 176.094 -0.450 0.000 1.051 363 V CA 2.297 64.383 62.300 -0.356 0.000 1.048 363 V CB -0.908 30.764 31.823 -0.251 0.000 0.666 363 V HN 0.253 nan 8.190 nan 0.000 0.456 364 Q N -0.077 119.355 119.800 -0.614 0.000 2.079 364 Q HA -0.170 4.167 4.340 -0.005 0.000 0.200 364 Q C 2.236 177.867 176.000 -0.614 0.000 0.974 364 Q CA 1.545 56.866 55.803 -0.803 0.000 0.840 364 Q CB -0.222 27.879 28.738 -1.062 0.000 0.898 364 Q HN 0.630 nan 8.270 nan 0.000 0.430 365 N N 0.855 119.350 118.700 -0.342 0.000 2.104 365 N HA -0.144 4.592 4.740 -0.005 0.000 0.190 365 N C 1.351 176.722 175.510 -0.231 0.000 1.024 365 N CA 1.064 54.019 53.050 -0.159 0.000 0.853 365 N CB -0.471 37.987 38.487 -0.048 0.000 1.008 365 N HN 0.254 nan 8.380 nan 0.000 0.424 366 N N 1.406 119.870 118.700 -0.392 0.000 2.104 366 N HA -0.136 4.601 4.740 -0.005 0.000 0.190 366 N C 1.677 177.058 175.510 -0.214 0.000 1.024 366 N CA 1.006 53.841 53.050 -0.358 0.000 0.853 366 N CB -0.327 37.846 38.487 -0.523 0.000 1.008 366 N HN 0.511 nan 8.380 nan 0.000 0.424 367 Q N -0.580 119.094 119.800 -0.211 0.000 2.172 367 Q HA 0.087 4.424 4.340 -0.005 0.000 0.200 367 Q C 0.750 176.699 176.000 -0.086 0.000 0.964 367 Q CA 0.742 56.473 55.803 -0.121 0.000 0.855 367 Q CB 0.081 28.778 28.738 -0.069 0.000 0.918 367 Q HN 0.465 nan 8.270 nan 0.000 0.444 368 G N 0.873 109.585 108.800 -0.147 0.000 2.246 368 G HA2 -0.313 3.643 3.960 -0.005 0.000 0.273 368 G HA3 -0.313 3.643 3.960 -0.005 0.000 0.273 368 G C -0.744 174.119 174.900 -0.062 0.000 1.055 368 G CA 0.501 45.564 45.100 -0.062 0.000 0.851 368 G HN 0.370 nan 8.290 nan 0.000 0.500 369 Y N -0.416 119.557 120.300 -0.545 0.000 2.386 369 Y HA 0.631 5.177 4.550 -0.006 0.000 0.334 369 Y C -0.845 174.592 175.900 -0.771 0.000 1.002 369 Y CA -1.986 55.885 58.100 -0.382 0.000 1.068 369 Y CB 1.297 39.685 38.460 -0.121 0.000 1.203 369 Y HN 0.161 nan 8.280 nan 0.000 0.443 370 Y N 4.534 124.469 120.300 -0.609 0.000 2.335 370 Y HA 0.364 4.911 4.550 -0.005 0.000 0.338 370 Y C -0.762 174.951 175.900 -0.312 0.000 0.977 370 Y CA -0.861 56.968 58.100 -0.451 0.000 1.114 370 Y CB 0.913 39.199 38.460 -0.290 0.000 1.182 370 Y HN 0.492 nan 8.280 nan 0.000 0.463 371 W N 1.844 123.042 121.300 -0.170 0.000 2.303 371 W HA 0.393 5.051 4.660 -0.004 0.000 0.334 371 W C 0.415 176.899 176.519 -0.058 0.000 1.197 371 W CA -1.687 55.584 57.345 -0.125 0.000 1.262 371 W CB 0.659 30.057 29.460 -0.104 0.000 1.153 371 W HN 0.534 nan 8.180 nan 0.000 0.596 372 S N -0.071 115.732 115.700 0.172 0.000 2.589 372 S HA 0.001 4.468 4.470 -0.005 0.000 0.265 372 S C 1.079 175.749 174.600 0.117 0.000 1.342 372 S CA -0.119 58.143 58.200 0.103 0.000 1.005 372 S CB 1.195 64.435 63.200 0.066 0.000 0.909 372 S HN 0.568 nan 8.310 nan 0.000 0.555 373 E N 0.947 121.201 120.200 0.089 0.000 2.086 373 E HA -0.273 4.074 4.350 -0.005 0.000 0.200 373 E C 1.687 178.342 176.600 0.093 0.000 1.012 373 E CA 2.158 58.613 56.400 0.092 0.000 0.812 373 E CB -0.173 29.571 29.700 0.073 0.000 0.743 373 E HN 0.846 nan 8.360 nan 0.000 0.453 374 E N 0.189 120.430 120.200 0.069 0.000 2.072 374 E HA -0.186 4.161 4.350 -0.005 0.000 0.191 374 E C 1.940 178.560 176.600 0.033 0.000 0.985 374 E CA 1.246 57.678 56.400 0.053 0.000 0.801 374 E CB -0.111 29.610 29.700 0.035 0.000 0.750 374 E HN 0.314 nan 8.360 nan 0.000 0.452 375 E N 0.550 120.759 120.200 0.015 0.000 2.077 375 E HA -0.181 4.166 4.350 -0.005 0.000 0.193 375 E C 1.920 178.491 176.600 -0.049 0.000 0.989 375 E CA 1.177 57.537 56.400 -0.065 0.000 0.800 375 E CB 0.107 29.742 29.700 -0.109 0.000 0.746 375 E HN 0.071 nan 8.360 nan 0.000 0.452 376 V N 1.168 121.144 119.914 0.103 0.000 2.343 376 V HA -0.285 3.832 4.120 -0.005 0.000 0.247 376 V C 2.447 178.651 176.094 0.184 0.000 1.051 376 V CA 1.851 64.269 62.300 0.197 0.000 1.036 376 V CB -0.794 31.202 31.823 0.288 0.000 0.654 376 V HN 0.473 nan 8.190 nan 0.000 0.451 377 A N -0.293 122.609 122.820 0.137 0.000 1.902 377 A HA -0.261 4.056 4.320 -0.005 0.000 0.217 377 A C 2.143 179.786 177.584 0.097 0.000 1.181 377 A CA 2.019 54.132 52.037 0.126 0.000 0.623 377 A CB -0.467 18.597 19.000 0.108 0.000 0.818 377 A HN 0.642 nan 8.150 nan 0.000 0.443 378 E N -0.110 120.115 120.200 0.042 0.000 2.051 378 E HA -0.174 4.173 4.350 -0.005 0.000 0.192 378 E C 2.060 178.670 176.600 0.017 0.000 0.991 378 E CA 1.441 57.848 56.400 0.012 0.000 0.799 378 E CB -0.155 29.521 29.700 -0.040 0.000 0.748 378 E HN 0.572 nan 8.360 nan 0.000 0.449 379 K N 0.726 121.103 120.400 -0.038 0.000 2.097 379 K HA -0.108 4.208 4.320 -0.005 0.000 0.206 379 K C 2.242 179.025 176.600 0.305 0.000 1.049 379 K CA 0.664 56.933 56.287 -0.030 0.000 0.933 379 K CB -0.149 32.069 32.500 -0.470 0.000 0.717 379 K HN 0.150 nan 8.250 nan 0.000 0.442 380 L N 1.770 123.228 121.223 0.391 0.000 1.989 380 L HA -0.249 4.088 4.340 -0.005 0.000 0.211 380 L C 2.799 179.793 176.870 0.208 0.000 1.071 380 L CA 1.718 56.786 54.840 0.380 0.000 0.749 380 L CB -0.337 41.883 42.059 0.268 0.000 0.890 380 L HN 0.256 nan 8.230 nan 0.000 0.431 381 R N -0.190 120.394 120.500 0.140 0.000 2.075 381 R HA -0.143 4.194 4.340 -0.005 0.000 0.232 381 R C 2.284 178.635 176.300 0.086 0.000 1.126 381 R CA 1.717 57.870 56.100 0.088 0.000 0.963 381 R CB -0.941 29.395 30.300 0.061 0.000 0.858 381 R HN 0.470 nan 8.270 nan 0.000 0.435 382 S N 0.911 116.665 115.700 0.090 0.000 2.387 382 S HA -0.124 4.343 4.470 -0.005 0.000 0.230 382 S C 2.094 176.761 174.600 0.110 0.000 1.035 382 S CA 1.445 59.695 58.200 0.083 0.000 1.014 382 S CB -0.607 62.632 63.200 0.065 0.000 0.836 382 S HN 0.206 nan 8.310 nan 0.000 0.466 383 V N 1.738 121.748 119.914 0.161 0.000 2.323 383 V HA -0.096 4.021 4.120 -0.005 0.000 0.244 383 V C 2.794 178.953 176.094 0.109 0.000 1.041 383 V CA 1.808 64.199 62.300 0.151 0.000 1.025 383 V CB -0.688 31.249 31.823 0.190 0.000 0.656 383 V HN 0.436 nan 8.190 nan 0.000 0.451 384 M N -0.352 119.310 119.600 0.103 0.000 2.067 384 M HA -0.131 4.346 4.480 -0.005 0.000 0.260 384 M C 2.309 178.680 176.300 0.119 0.000 1.069 384 M CA 1.666 57.023 55.300 0.096 0.000 1.117 384 M CB -1.227 31.415 32.600 0.070 0.000 1.334 384 M HN 0.255 nan 8.290 nan 0.000 0.407 385 V N 0.332 120.295 119.914 0.081 0.000 2.252 385 V HA -0.303 3.814 4.120 -0.005 0.000 0.249 385 V C 2.432 178.595 176.094 0.114 0.000 1.056 385 V CA 2.263 64.601 62.300 0.064 0.000 1.022 385 V CB -1.133 30.703 31.823 0.023 0.000 0.641 385 V HN 0.461 nan 8.190 nan 0.000 0.445 386 S N -0.158 115.602 115.700 0.100 0.000 2.399 386 S HA -0.174 4.293 4.470 -0.005 0.000 0.231 386 S C 2.133 176.801 174.600 0.114 0.000 1.022 386 S CA 1.569 59.829 58.200 0.100 0.000 0.983 386 S CB -0.289 62.959 63.200 0.080 0.000 0.803 386 S HN 0.613 nan 8.310 nan 0.000 0.480 387 S N 1.048 116.819 115.700 0.120 0.000 2.387 387 S HA 0.066 4.533 4.470 -0.005 0.000 0.226 387 S C 1.440 176.113 174.600 0.122 0.000 1.026 387 S CA 0.591 58.851 58.200 0.100 0.000 0.972 387 S CB -0.388 62.862 63.200 0.083 0.000 0.814 387 S HN 0.532 nan 8.310 nan 0.000 0.477 388 F N 2.751 122.721 119.950 0.033 0.000 2.046 388 F HA -0.162 4.363 4.527 -0.004 0.000 0.297 388 F C 2.581 178.415 175.800 0.057 0.000 1.123 388 F CA 1.624 59.646 58.000 0.036 0.000 1.199 388 F CB -0.166 38.836 39.000 0.004 0.000 0.972 388 F HN 0.054 nan 8.300 nan 0.000 0.474 389 E N -0.044 120.361 120.200 0.341 0.000 2.070 389 E HA -0.198 4.149 4.350 -0.005 0.000 0.197 389 E C 2.199 178.892 176.600 0.155 0.000 1.004 389 E CA 2.050 58.588 56.400 0.231 0.000 0.805 389 E CB -0.811 28.984 29.700 0.159 0.000 0.744 389 E HN 0.418 nan 8.360 nan 0.000 0.451 390 T N 1.341 115.960 114.554 0.109 0.000 2.759 390 T HA -0.101 4.246 4.350 -0.005 0.000 0.269 390 T C 2.115 176.850 174.700 0.057 0.000 1.042 390 T CA 1.050 63.197 62.100 0.079 0.000 1.140 390 T CB -0.130 68.775 68.868 0.061 0.000 0.864 390 T HN 0.138 nan 8.240 nan 0.000 0.455 391 I N -0.598 119.981 120.570 0.014 0.000 2.233 391 I HA -0.104 4.063 4.170 -0.005 0.000 0.243 391 I C 2.249 178.348 176.117 -0.031 0.000 1.093 391 I CA 1.215 62.489 61.300 -0.043 0.000 1.380 391 I CB -0.365 37.564 38.000 -0.120 0.000 1.067 391 I HN 0.159 nan 8.210 nan 0.000 0.413 392 Y N 1.831 122.020 120.300 -0.185 0.000 2.081 392 Y HA -0.348 4.200 4.550 -0.004 0.000 0.280 392 Y C 2.797 178.682 175.900 -0.026 0.000 1.163 392 Y CA 1.825 59.855 58.100 -0.118 0.000 1.135 392 Y CB -0.151 38.272 38.460 -0.063 0.000 0.970 392 Y HN 0.145 nan 8.280 nan 0.000 0.498 393 Q N -0.662 119.261 119.800 0.204 0.000 2.170 393 Q HA -0.149 4.188 4.340 -0.005 0.000 0.203 393 Q C 2.240 178.275 176.000 0.057 0.000 0.976 393 Q CA 1.930 57.805 55.803 0.120 0.000 0.858 393 Q CB -0.811 28.003 28.738 0.127 0.000 0.907 393 Q HN 0.491 nan 8.270 nan 0.000 0.433 394 T N 0.957 115.548 114.554 0.063 0.000 2.737 394 T HA -0.073 4.274 4.350 -0.005 0.000 0.265 394 T C 1.820 176.566 174.700 0.077 0.000 1.038 394 T CA 1.368 63.530 62.100 0.103 0.000 1.144 394 T CB -0.244 68.662 68.868 0.063 0.000 0.866 394 T HN 0.408 nan 8.240 nan 0.000 0.434 395 A N 1.730 124.524 122.820 -0.043 0.000 1.865 395 A HA 0.041 4.358 4.320 -0.005 0.000 0.217 395 A C 2.653 180.173 177.584 -0.106 0.000 1.191 395 A CA 2.139 54.115 52.037 -0.102 0.000 0.623 395 A CB -1.334 17.547 19.000 -0.199 0.000 0.826 395 A HN 0.509 nan 8.150 nan 0.000 0.444 396 A N -0.365 122.350 122.820 -0.175 0.000 1.859 396 A HA -0.207 4.110 4.320 -0.005 0.000 0.217 396 A C 2.506 180.047 177.584 -0.072 0.000 1.198 396 A CA 3.218 55.170 52.037 -0.142 0.000 0.629 396 A CB -1.673 17.245 19.000 -0.137 0.000 0.830 396 A HN 0.982 nan 8.150 nan 0.000 0.446 397 T N -3.885 110.641 114.554 -0.048 0.000 3.007 397 T HA -0.119 4.227 4.350 -0.005 0.000 0.270 397 T C 1.353 175.927 174.700 -0.209 0.000 1.107 397 T CA 1.614 63.646 62.100 -0.113 0.000 1.118 397 T CB -0.516 68.279 68.868 -0.122 0.000 0.889 397 T HN 0.658 nan 8.240 nan 0.000 0.506 398 H N 1.199 120.236 119.070 -0.055 0.000 2.755 398 H HA 0.287 4.840 4.556 -0.005 0.000 0.273 398 H C 0.037 175.331 175.328 -0.056 0.000 1.055 398 H CA -0.160 55.858 56.048 -0.050 0.000 1.191 398 H CB 0.342 30.077 29.762 -0.045 0.000 1.536 398 H HN 0.446 nan 8.280 nan 0.000 0.529 399 K N 1.037 121.450 120.400 0.023 0.000 3.419 399 K HA -0.131 4.186 4.320 -0.005 0.000 0.272 399 K C -0.217 176.373 176.600 -0.016 0.000 0.973 399 K CA 0.577 56.853 56.287 -0.019 0.000 0.749 399 K CB -2.069 30.418 32.500 -0.022 0.000 1.403 399 K HN 0.209 nan 8.250 nan 0.000 0.456 400 V N -2.645 117.251 119.914 -0.030 0.000 3.141 400 V HA 0.559 4.676 4.120 -0.005 0.000 0.312 400 V C 0.040 176.084 176.094 -0.085 0.000 1.157 400 V CA -1.165 61.105 62.300 -0.050 0.000 1.041 400 V CB 2.054 33.847 31.823 -0.049 0.000 1.071 400 V HN 0.310 nan 8.190 nan 0.000 0.441 401 D N 1.040 121.385 120.400 -0.093 0.000 2.360 401 D HA 0.133 4.770 4.640 -0.005 0.000 0.242 401 D C 0.953 177.166 176.300 -0.145 0.000 1.184 401 D CA -0.520 53.413 54.000 -0.112 0.000 0.930 401 D CB 1.091 41.831 40.800 -0.101 0.000 1.161 401 D HN 0.600 nan 8.370 nan 0.000 0.447 402 M N -0.302 119.207 119.600 -0.151 0.000 2.476 402 M HA -0.080 4.397 4.480 -0.005 0.000 0.262 402 M C 2.160 178.330 176.300 -0.216 0.000 1.079 402 M CA 0.688 55.885 55.300 -0.172 0.000 1.104 402 M CB -0.053 32.451 32.600 -0.160 0.000 1.409 402 M HN 0.459 nan 8.290 nan 0.000 0.467 403 R N 0.851 121.201 120.500 -0.249 0.000 2.057 403 R HA -0.097 4.240 4.340 -0.005 0.000 0.229 403 R C 2.122 178.025 176.300 -0.663 0.000 1.136 403 R CA 1.114 56.961 56.100 -0.422 0.000 0.952 403 R CB -0.308 29.782 30.300 -0.350 0.000 0.848 403 R HN 0.347 nan 8.270 nan 0.000 0.430 404 L N 0.533 121.505 121.223 -0.419 0.000 2.131 404 L HA -0.126 4.210 4.340 -0.005 0.000 0.210 404 L C 2.267 179.012 176.870 -0.209 0.000 1.092 404 L CA 1.555 56.222 54.840 -0.288 0.000 0.759 404 L CB -0.426 41.555 42.059 -0.130 0.000 0.903 404 L HN 0.356 nan 8.230 nan 0.000 0.435 405 A N -0.201 122.499 122.820 -0.201 0.000 1.873 405 A HA -0.144 4.173 4.320 -0.005 0.000 0.215 405 A C 2.486 180.002 177.584 -0.114 0.000 1.186 405 A CA 1.508 53.458 52.037 -0.144 0.000 0.616 405 A CB -0.763 18.160 19.000 -0.128 0.000 0.823 405 A HN 0.525 nan 8.150 nan 0.000 0.442 406 A N -0.799 121.928 122.820 -0.155 0.000 1.892 406 A HA -0.213 4.104 4.320 -0.005 0.000 0.218 406 A C 2.134 179.761 177.584 0.073 0.000 1.188 406 A CA 1.704 53.699 52.037 -0.070 0.000 0.631 406 A CB -1.122 17.820 19.000 -0.096 0.000 0.822 406 A HN 0.707 nan 8.150 nan 0.000 0.447 407 Y N -0.930 119.344 120.300 -0.044 0.000 2.224 407 Y HA -0.245 4.302 4.550 -0.005 0.000 0.289 407 Y C 2.677 178.529 175.900 -0.079 0.000 1.146 407 Y CA 1.087 59.142 58.100 -0.076 0.000 1.182 407 Y CB -0.393 38.011 38.460 -0.094 0.000 0.983 407 Y HN 0.269 nan 8.280 nan 0.000 0.524 408 M N -0.436 119.205 119.600 0.069 0.000 2.156 408 M HA -0.163 4.314 4.480 -0.005 0.000 0.264 408 M C 2.480 178.788 176.300 0.014 0.000 1.067 408 M CA 2.046 57.348 55.300 0.003 0.000 1.131 408 M CB -0.479 32.061 32.600 -0.099 0.000 1.368 408 M HN 0.215 nan 8.290 nan 0.000 0.416 409 T N -0.797 113.765 114.554 0.014 0.000 2.995 409 T HA 0.008 4.355 4.350 -0.005 0.000 0.269 409 T C 1.774 176.493 174.700 0.030 0.000 1.091 409 T CA 1.290 63.404 62.100 0.023 0.000 1.128 409 T CB -0.620 68.259 68.868 0.019 0.000 0.891 409 T HN 0.447 nan 8.240 nan 0.000 0.492 410 G N 2.475 111.300 108.800 0.043 0.000 2.545 410 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.217 410 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.217 410 G C 1.311 176.215 174.900 0.007 0.000 1.218 410 G CA 1.395 46.515 45.100 0.032 0.000 0.787 410 G HN 0.702 nan 8.290 nan 0.000 0.571 411 I N -0.662 119.904 120.570 -0.006 0.000 3.793 411 I HA 0.345 4.512 4.170 -0.005 0.000 0.315 411 I C 2.147 178.252 176.117 -0.021 0.000 1.275 411 I CA -0.087 61.202 61.300 -0.019 0.000 1.214 411 I CB -0.183 37.792 38.000 -0.040 0.000 1.018 411 I HN 0.116 nan 8.210 nan 0.000 0.439 412 R N 1.950 122.458 120.500 0.014 0.000 2.073 412 R HA -0.144 4.192 4.340 -0.005 0.000 0.234 412 R C 1.891 178.211 176.300 0.033 0.000 1.134 412 R CA 1.392 57.521 56.100 0.049 0.000 0.952 412 R CB 0.011 30.352 30.300 0.069 0.000 0.850 412 R HN 0.203 nan 8.270 nan 0.000 0.433 413 K N 0.386 120.798 120.400 0.020 0.000 2.009 413 K HA -0.068 4.249 4.320 -0.005 0.000 0.210 413 K C 2.153 178.744 176.600 -0.016 0.000 1.049 413 K CA 1.804 58.099 56.287 0.014 0.000 0.929 413 K CB -0.586 31.915 32.500 0.001 0.000 0.714 413 K HN 0.134 nan 8.250 nan 0.000 0.440 414 S N 1.340 117.017 115.700 -0.037 0.000 2.382 414 S HA -0.096 4.371 4.470 -0.005 0.000 0.228 414 S C 2.163 176.688 174.600 -0.126 0.000 1.027 414 S CA 1.148 59.303 58.200 -0.075 0.000 0.991 414 S CB -0.265 62.904 63.200 -0.052 0.000 0.823 414 S HN 0.469 nan 8.310 nan 0.000 0.469 415 A N 1.729 124.461 122.820 -0.146 0.000 1.877 415 A HA -0.137 4.180 4.320 -0.005 0.000 0.216 415 A C 2.029 179.512 177.584 -0.168 0.000 1.186 415 A CA 1.462 53.330 52.037 -0.283 0.000 0.620 415 A CB -0.557 18.134 19.000 -0.516 0.000 0.822 415 A HN 0.529 nan 8.150 nan 0.000 0.443 416 E N -0.251 119.937 120.200 -0.021 0.000 2.072 416 E HA -0.042 4.305 4.350 -0.005 0.000 0.191 416 E C 2.304 178.959 176.600 0.092 0.000 0.985 416 E CA 0.822 57.260 56.400 0.064 0.000 0.801 416 E CB -0.299 29.496 29.700 0.157 0.000 0.750 416 E HN 0.601 nan 8.360 nan 0.000 0.452 417 A N 1.055 123.891 122.820 0.027 0.000 1.908 417 A HA -0.226 4.090 4.320 -0.005 0.000 0.218 417 A C 2.330 179.742 177.584 -0.286 0.000 1.181 417 A CA 1.907 53.906 52.037 -0.064 0.000 0.627 417 A CB -0.509 18.407 19.000 -0.139 0.000 0.818 417 A HN 0.147 nan 8.150 nan 0.000 0.445 418 S N -0.779 114.697 115.700 -0.373 0.000 2.383 418 S HA -0.090 4.377 4.470 -0.005 0.000 0.227 418 S C 2.143 176.530 174.600 -0.354 0.000 1.026 418 S CA 0.820 58.666 58.200 -0.590 0.000 0.981 418 S CB -0.288 62.753 63.200 -0.264 0.000 0.818 418 S HN 0.478 nan 8.310 nan 0.000 0.472 419 R N 0.666 121.054 120.500 -0.186 0.000 2.070 419 R HA 0.016 4.353 4.340 -0.005 0.000 0.232 419 R C 1.923 178.146 176.300 -0.128 0.000 1.138 419 R CA 1.316 57.334 56.100 -0.136 0.000 0.936 419 R CB -1.098 29.102 30.300 -0.167 0.000 0.839 419 R HN 0.389 nan 8.270 nan 0.000 0.429 420 F N 1.097 120.973 119.950 -0.122 0.000 2.154 420 F HA -0.178 4.346 4.527 -0.005 0.000 0.301 420 F C 2.351 178.072 175.800 -0.131 0.000 1.087 420 F CA 1.427 59.364 58.000 -0.103 0.000 1.274 420 F CB -0.156 38.784 39.000 -0.101 0.000 1.009 420 F HN -0.028 nan 8.300 nan 0.000 0.485 421 R N -0.401 120.058 120.500 -0.069 0.000 2.310 421 R HA 0.156 4.493 4.340 -0.005 0.000 0.202 421 R C 1.433 177.728 176.300 -0.009 0.000 0.933 421 R CA 0.745 56.755 56.100 -0.150 0.000 1.054 421 R CB -0.372 29.596 30.300 -0.552 0.000 0.985 421 R HN 0.396 nan 8.270 nan 0.000 0.489 422 G N 0.157 108.970 108.800 0.022 0.000 2.132 422 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.234 422 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.234 422 G C 0.315 175.377 174.900 0.270 0.000 0.989 422 G CA 0.075 45.255 45.100 0.133 0.000 0.676 422 G HN 0.300 nan 8.290 nan 0.000 0.522 423 W N -0.147 121.160 121.300 0.012 0.000 2.443 423 W HA 0.435 5.092 4.660 -0.005 0.000 0.296 423 W C 1.515 178.027 176.519 -0.012 0.000 1.202 423 W CA 1.031 58.373 57.345 -0.004 0.000 1.312 423 W CB -0.871 28.578 29.460 -0.018 0.000 1.120 423 W HN 0.714 nan 8.180 nan 0.000 0.536 424 V N 0.000 120.034 119.914 0.200 0.000 2.409 424 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 424 V CA 0.000 62.364 62.300 0.107 0.000 1.235 424 V CB 0.000 31.868 31.823 0.076 0.000 1.184 424 V HN 0.000 nan 8.190 nan 0.000 0.556