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 3ias_1_S DATA FIRST_RESID 2 DATA SEQUENCE TGPILSGLDP RFERTLYAHV GKEGSWTLDY YLRHGGYETA KRVLKEKTPD DATA SEQUENCE EVIEEVKRSG LRGRGGAGFP TGLKWSFMPK DDGKQHYLIC NADESEPGSF DATA SEQUENCE KDRYILEDVP HLLIEGMILA GYAIRATVGY IYVRGEYRRA ADRLEQAIKE DATA SEQUENCE ARARGYLGKN LFGTDFSFDL HVHRGAGAYI CGEETALMNS LEGLRANPRL DATA SEQUENCE KPPFPAQSGL WGKPTTINNV ETLASVVPIM ERGADWFAQM GTEQSKGMKL DATA SEQUENCE YQISGPVKRP GVYELPMGTT FRELIYEWAG GPLEPIQAII PGGSSTPPLP DATA SEQUENCE FTEEVLDTPM SYEHLQAKGS MLGTGGVILI PERVSMVDAM WNLTRFYAHE DATA SEQUENCE SCGKCTPCRE GVAGFMVNLF AKIGTGQGEE KDVENLEALL PLIEGRSFCP DATA SEQUENCE LADAAVWPVK GSLRHFKDQY LALAREKRPV PRPSLWR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.012 0.000 1.109 2 T CA 0.000 62.109 62.100 0.016 0.000 1.349 2 T CB 0.000 68.874 68.868 0.010 0.000 0.612 3 G N 0.643 109.446 108.800 0.005 0.000 2.798 3 G HA2 0.494 4.454 3.960 -0.000 0.000 0.202 3 G HA3 0.494 4.454 3.960 -0.000 0.000 0.202 3 G C -1.136 173.763 174.900 -0.002 0.000 1.149 3 G CA 0.476 45.578 45.100 0.002 0.000 0.713 3 G HN 0.572 nan 8.290 nan 0.000 0.749 4 P HA 0.495 nan 4.420 nan 0.000 0.183 4 P C -0.393 176.889 177.300 -0.030 0.000 1.069 4 P CA -0.029 63.061 63.100 -0.018 0.000 0.856 4 P CB 0.823 32.510 31.700 -0.021 0.000 0.726 5 I N 0.190 120.735 120.570 -0.043 0.000 2.545 5 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 5 I C -0.426 175.642 176.117 -0.083 0.000 1.040 5 I CA -0.866 60.394 61.300 -0.067 0.000 1.068 5 I CB 2.375 40.331 38.000 -0.074 0.000 1.251 5 I HN -0.106 nan 8.210 nan 0.000 0.424 6 L N 4.769 125.927 121.223 -0.108 0.000 2.313 6 L HA 0.319 4.659 4.340 -0.000 0.000 0.282 6 L C 0.154 176.917 176.870 -0.179 0.000 1.092 6 L CA 0.265 55.031 54.840 -0.122 0.000 0.831 6 L CB 0.837 42.824 42.059 -0.119 0.000 1.159 6 L HN 0.703 nan 8.230 nan 0.000 0.442 7 S N 2.285 117.879 115.700 -0.177 0.000 2.825 7 S HA 0.513 4.983 4.470 -0.000 0.000 0.242 7 S C 0.458 174.925 174.600 -0.221 0.000 0.980 7 S CA 0.113 58.186 58.200 -0.212 0.000 1.107 7 S CB 1.199 64.293 63.200 -0.175 0.000 1.172 7 S HN 1.043 nan 8.310 nan 0.000 0.483 8 G N 1.268 109.905 108.800 -0.273 0.000 2.070 8 G HA2 0.049 4.009 3.960 -0.000 0.000 0.076 8 G HA3 0.049 4.009 3.960 -0.000 0.000 0.076 8 G C -0.580 174.228 174.900 -0.154 0.000 0.735 8 G CA -0.376 44.582 45.100 -0.236 0.000 1.158 8 G HN 0.284 nan 8.290 nan 0.000 0.393 9 L N 2.712 123.954 121.223 0.033 0.000 2.685 9 L HA 0.459 4.799 4.340 -0.000 0.000 0.233 9 L C 0.442 177.393 176.870 0.134 0.000 1.173 9 L CA -0.511 54.439 54.840 0.183 0.000 0.961 9 L CB -0.740 41.402 42.059 0.138 0.000 1.217 9 L HN 0.402 nan 8.230 nan 0.000 0.478 10 D N 0.850 121.297 120.400 0.078 0.000 2.370 10 D HA -0.009 4.631 4.640 -0.000 0.000 0.235 10 D C -1.514 174.883 176.300 0.161 0.000 1.228 10 D CA -0.319 53.735 54.000 0.089 0.000 0.884 10 D CB 1.334 42.171 40.800 0.061 0.000 1.201 10 D HN 0.182 nan 8.370 nan 0.000 0.456 11 P HA 0.053 nan 4.420 nan 0.000 0.245 11 P C 0.571 177.958 177.300 0.146 0.000 1.199 11 P CA 0.389 63.569 63.100 0.133 0.000 0.807 11 P CB 0.248 32.001 31.700 0.088 0.000 1.002 12 R N -1.364 119.224 120.500 0.147 0.000 2.356 12 R HA 0.234 4.574 4.340 -0.000 0.000 0.234 12 R C 0.274 176.708 176.300 0.224 0.000 0.929 12 R CA -0.420 55.771 56.100 0.152 0.000 1.084 12 R CB -0.855 29.513 30.300 0.114 0.000 1.105 12 R HN 0.022 nan 8.270 nan 0.000 0.515 13 F N 3.124 123.119 119.950 0.074 0.000 2.438 13 F HA 0.202 4.729 4.527 -0.000 0.000 0.356 13 F C -0.266 175.618 175.800 0.139 0.000 1.099 13 F CA -1.254 56.793 58.000 0.078 0.000 1.185 13 F CB 0.648 39.678 39.000 0.052 0.000 1.115 13 F HN -0.002 nan 8.300 nan 0.000 0.526 14 E N 6.582 126.592 120.200 -0.318 0.000 2.129 14 E HA 0.266 4.616 4.350 -0.000 0.000 0.268 14 E C -0.461 175.797 176.600 -0.569 0.000 0.900 14 E CA -0.991 55.247 56.400 -0.271 0.000 0.755 14 E CB 1.135 30.904 29.700 0.116 0.000 1.117 14 E HN 0.466 nan 8.360 nan 0.000 0.410 15 R N 1.881 122.059 120.500 -0.538 0.000 2.570 15 R HA 0.099 4.439 4.340 -0.000 0.000 0.277 15 R C 0.344 176.564 176.300 -0.133 0.000 1.039 15 R CA 0.370 56.256 56.100 -0.357 0.000 1.065 15 R CB 0.498 30.691 30.300 -0.179 0.000 0.964 15 R HN 0.591 nan 8.270 nan 0.000 0.428 16 T N 1.304 115.852 114.554 -0.009 0.000 3.330 16 T HA 0.102 4.452 4.350 -0.000 0.000 0.240 16 T C 1.991 176.719 174.700 0.046 0.000 0.988 16 T CA -0.100 62.020 62.100 0.034 0.000 1.253 16 T CB -0.111 68.865 68.868 0.180 0.000 1.163 16 T HN 0.305 nan 8.240 nan 0.000 0.382 17 L N -0.122 121.185 121.223 0.140 0.000 1.988 17 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 17 L C 1.984 178.994 176.870 0.234 0.000 1.071 17 L CA 1.520 56.477 54.840 0.195 0.000 0.744 17 L CB -0.443 41.766 42.059 0.249 0.000 0.893 17 L HN 0.243 nan 8.230 nan 0.000 0.433 18 Y N -0.032 120.276 120.300 0.014 0.000 2.462 18 Y HA 0.196 4.746 4.550 -0.000 0.000 0.293 18 Y C 2.015 177.894 175.900 -0.035 0.000 1.195 18 Y CA -0.298 57.806 58.100 0.006 0.000 1.276 18 Y CB -0.783 37.679 38.460 0.003 0.000 1.082 18 Y HN 0.083 nan 8.280 nan 0.000 0.514 19 A N -0.356 122.462 122.820 -0.004 0.000 1.903 19 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 19 A C 1.515 179.010 177.584 -0.149 0.000 1.191 19 A CA 2.387 54.326 52.037 -0.163 0.000 0.638 19 A CB -0.758 18.007 19.000 -0.393 0.000 0.823 19 A HN 0.665 nan 8.150 nan 0.000 0.451 20 H N -2.040 117.055 119.070 0.042 0.000 2.551 20 H HA 0.339 4.895 4.556 -0.000 0.000 0.271 20 H C -0.118 175.194 175.328 -0.027 0.000 0.984 20 H CA -0.397 55.672 56.048 0.035 0.000 1.164 20 H CB 0.334 30.164 29.762 0.112 0.000 1.437 20 H HN 0.217 nan 8.280 nan 0.000 0.550 21 V N 1.344 121.252 119.914 -0.011 0.000 2.599 21 V HA 0.090 4.210 4.120 -0.000 0.000 0.300 21 V C 1.438 177.489 176.094 -0.072 0.000 1.034 21 V CA 1.433 63.649 62.300 -0.140 0.000 1.115 21 V CB 0.518 32.049 31.823 -0.487 0.000 0.934 21 V HN 0.832 nan 8.190 nan 0.000 0.485 22 G N 3.841 112.608 108.800 -0.056 0.000 2.176 22 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.253 22 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.253 22 G C 0.185 175.087 174.900 0.003 0.000 0.979 22 G CA -0.230 44.850 45.100 -0.034 0.000 0.641 22 G HN 0.537 nan 8.290 nan 0.000 0.530 23 K N 1.289 121.687 120.400 -0.004 0.000 2.234 23 K HA 0.320 4.640 4.320 -0.000 0.000 0.282 23 K C 0.515 177.038 176.600 -0.128 0.000 1.039 23 K CA -0.587 55.683 56.287 -0.029 0.000 0.928 23 K CB 1.297 33.809 32.500 0.020 0.000 1.039 23 K HN 0.534 nan 8.250 nan 0.000 0.470 24 E N 0.767 120.918 120.200 -0.082 0.000 2.606 24 E HA -0.031 4.319 4.350 -0.000 0.000 0.248 24 E C 0.396 176.779 176.600 -0.362 0.000 1.005 24 E CA 0.717 57.051 56.400 -0.110 0.000 0.946 24 E CB -0.043 29.633 29.700 -0.040 0.000 0.928 24 E HN 0.771 nan 8.360 nan 0.000 0.494 25 G N 3.445 111.873 108.800 -0.621 0.000 2.225 25 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 25 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 25 G C 0.624 174.701 174.900 -1.372 0.000 1.060 25 G CA 0.595 44.981 45.100 -1.190 0.000 0.833 25 G HN 0.675 nan 8.290 nan 0.000 0.498 26 S N -1.602 113.431 115.700 -1.111 0.000 2.561 26 S HA 0.068 4.538 4.470 -0.000 0.000 0.225 26 S C 1.720 176.197 174.600 -0.204 0.000 0.977 26 S CA 1.229 58.844 58.200 -0.974 0.000 0.926 26 S CB -0.564 62.406 63.200 -0.384 0.000 0.769 26 S HN 1.236 nan 8.310 nan 0.000 0.533 27 W N 1.596 122.823 121.300 -0.122 0.000 2.996 27 W HA 0.407 5.067 4.660 -0.000 0.000 0.270 27 W C -0.040 176.604 176.519 0.208 0.000 1.280 27 W CA -0.235 57.136 57.345 0.043 0.000 1.549 27 W CB -1.139 28.311 29.460 -0.017 0.000 1.079 27 W HN -0.151 nan 8.180 nan 0.000 0.629 28 T N 2.872 117.294 114.554 -0.220 0.000 2.939 28 T HA -0.136 4.214 4.350 -0.000 0.000 0.319 28 T C 1.321 176.101 174.700 0.132 0.000 1.082 28 T CA 0.049 62.130 62.100 -0.031 0.000 1.133 28 T CB 1.415 70.203 68.868 -0.134 0.000 1.019 28 T HN 0.219 nan 8.240 nan 0.000 0.548 29 L N 1.170 122.436 121.223 0.072 0.000 2.131 29 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 29 L C 1.736 178.584 176.870 -0.037 0.000 1.092 29 L CA 1.858 56.576 54.840 -0.203 0.000 0.759 29 L CB -0.387 41.599 42.059 -0.121 0.000 0.903 29 L HN 0.695 nan 8.230 nan 0.000 0.435 30 D N -1.441 118.972 120.400 0.022 0.000 2.149 30 D HA -0.250 4.390 4.640 -0.000 0.000 0.201 30 D C 1.800 178.129 176.300 0.049 0.000 0.972 30 D CA 1.095 55.108 54.000 0.021 0.000 0.835 30 D CB -0.195 40.610 40.800 0.010 0.000 0.966 30 D HN 0.360 nan 8.370 nan 0.000 0.476 31 Y N -0.554 119.736 120.300 -0.017 0.000 2.352 31 Y HA -0.229 4.321 4.550 -0.000 0.000 0.292 31 Y C 1.832 177.816 175.900 0.139 0.000 1.136 31 Y CA 1.018 59.136 58.100 0.030 0.000 1.227 31 Y CB -0.005 38.403 38.460 -0.086 0.000 0.991 31 Y HN 0.007 nan 8.280 nan 0.000 0.545 32 Y N -0.199 120.157 120.300 0.094 0.000 2.286 32 Y HA -0.092 4.458 4.550 -0.000 0.000 0.293 32 Y C 1.833 177.721 175.900 -0.020 0.000 1.124 32 Y CA 1.402 59.526 58.100 0.041 0.000 1.178 32 Y CB -0.345 38.120 38.460 0.007 0.000 1.010 32 Y HN 0.081 nan 8.280 nan 0.000 0.536 33 L N -0.739 120.450 121.223 -0.057 0.000 2.179 33 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 33 L C 2.280 179.049 176.870 -0.168 0.000 1.096 33 L CA 0.875 55.637 54.840 -0.131 0.000 0.779 33 L CB -0.390 41.640 42.059 -0.049 0.000 0.922 33 L HN -0.039 nan 8.230 nan 0.000 0.443 34 R N -0.811 119.576 120.500 -0.188 0.000 2.293 34 R HA -0.114 4.226 4.340 -0.000 0.000 0.219 34 R C 0.537 176.503 176.300 -0.558 0.000 1.091 34 R CA 0.799 56.699 56.100 -0.333 0.000 1.004 34 R CB -0.119 29.958 30.300 -0.372 0.000 0.865 34 R HN 0.434 nan 8.270 nan 0.000 0.469 35 H N -1.646 117.224 119.070 -0.333 0.000 2.510 35 H HA 0.265 4.821 4.556 -0.000 0.000 0.266 35 H C 0.115 175.291 175.328 -0.255 0.000 1.146 35 H CA 0.315 56.181 56.048 -0.304 0.000 0.993 35 H CB 1.336 30.852 29.762 -0.409 0.000 1.727 35 H HN 0.243 nan 8.280 nan 0.000 0.590 36 G N 0.800 109.481 108.800 -0.198 0.000 2.452 36 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.275 36 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.275 36 G C 0.924 175.623 174.900 -0.335 0.000 1.131 36 G CA 0.000 44.981 45.100 -0.199 0.000 1.031 36 G HN 0.682 nan 8.290 nan 0.000 0.511 37 G N 0.117 108.680 108.800 -0.395 0.000 2.393 37 G HA2 0.148 4.108 3.960 -0.000 0.000 0.151 37 G HA3 0.148 4.108 3.960 -0.000 0.000 0.151 37 G C 0.915 175.576 174.900 -0.397 0.000 1.696 37 G CA 0.543 45.238 45.100 -0.674 0.000 1.004 37 G HN 0.502 nan 8.290 nan 0.000 0.430 38 Y N 0.795 120.985 120.300 -0.183 0.000 2.621 38 Y HA 0.095 4.645 4.550 -0.000 0.000 0.330 38 Y C 2.370 178.332 175.900 0.104 0.000 1.219 38 Y CA 0.661 58.806 58.100 0.075 0.000 1.286 38 Y CB -0.347 38.201 38.460 0.147 0.000 1.053 38 Y HN 0.490 nan 8.280 nan 0.000 0.498 39 E N -0.418 119.841 120.200 0.098 0.000 2.268 39 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 39 E C 1.893 178.478 176.600 -0.025 0.000 0.995 39 E CA 1.571 58.002 56.400 0.052 0.000 0.836 39 E CB 0.099 29.796 29.700 -0.005 0.000 0.763 39 E HN 0.342 nan 8.360 nan 0.000 0.491 40 T N -0.467 114.063 114.554 -0.040 0.000 2.894 40 T HA 0.020 4.370 4.350 -0.000 0.000 0.258 40 T C 1.854 176.502 174.700 -0.086 0.000 1.043 40 T CA 0.830 62.893 62.100 -0.061 0.000 1.141 40 T CB -0.216 68.624 68.868 -0.048 0.000 0.873 40 T HN 0.274 nan 8.240 nan 0.000 0.449 41 A N 2.115 124.906 122.820 -0.048 0.000 1.908 41 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 41 A C 2.214 179.514 177.584 -0.474 0.000 1.181 41 A CA 1.970 53.944 52.037 -0.105 0.000 0.627 41 A CB -0.582 18.520 19.000 0.170 0.000 0.818 41 A HN 0.462 nan 8.150 nan 0.000 0.445 42 K N -0.301 119.707 120.400 -0.653 0.000 1.978 42 K HA -0.232 4.088 4.320 -0.000 0.000 0.214 42 K C 2.298 178.617 176.600 -0.469 0.000 1.049 42 K CA 1.736 57.452 56.287 -0.953 0.000 0.939 42 K CB -0.303 31.962 32.500 -0.393 0.000 0.721 42 K HN 0.477 nan 8.250 nan 0.000 0.441 43 R N 0.236 120.587 120.500 -0.249 0.000 2.136 43 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 43 R C 2.378 178.576 176.300 -0.169 0.000 1.131 43 R CA 2.118 58.124 56.100 -0.156 0.000 0.937 43 R CB -0.892 29.349 30.300 -0.098 0.000 0.863 43 R HN 0.119 nan 8.270 nan 0.000 0.435 44 V N 1.604 121.410 119.914 -0.180 0.000 2.287 44 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 44 V C 2.406 178.352 176.094 -0.245 0.000 1.053 44 V CA 1.804 64.020 62.300 -0.140 0.000 1.027 44 V CB -0.559 31.209 31.823 -0.092 0.000 0.646 44 V HN 0.258 nan 8.190 nan 0.000 0.447 45 L N -0.590 120.358 121.223 -0.458 0.000 2.046 45 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 45 L C 2.613 179.247 176.870 -0.393 0.000 1.077 45 L CA 1.806 56.205 54.840 -0.736 0.000 0.747 45 L CB -0.562 41.114 42.059 -0.639 0.000 0.896 45 L HN 0.271 nan 8.230 nan 0.000 0.432 46 K N -0.555 119.698 120.400 -0.244 0.000 2.062 46 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 46 K C 1.806 178.369 176.600 -0.062 0.000 1.051 46 K CA 1.170 57.388 56.287 -0.115 0.000 0.941 46 K CB 0.080 32.529 32.500 -0.085 0.000 0.719 46 K HN 0.393 nan 8.250 nan 0.000 0.440 47 E N 0.690 120.853 120.200 -0.062 0.000 2.068 47 E HA 0.021 4.371 4.350 -0.000 0.000 0.201 47 E C 0.078 176.684 176.600 0.010 0.000 0.947 47 E CA -0.042 56.345 56.400 -0.022 0.000 0.909 47 E CB 0.144 29.829 29.700 -0.025 0.000 1.015 47 E HN -0.110 nan 8.360 nan 0.000 0.484 48 K N 2.049 122.460 120.400 0.019 0.000 2.485 48 K HA -0.002 4.318 4.320 -0.000 0.000 0.277 48 K C 0.118 176.792 176.600 0.123 0.000 0.990 48 K CA 0.188 56.508 56.287 0.054 0.000 0.994 48 K CB 0.563 33.094 32.500 0.052 0.000 0.906 48 K HN 0.233 nan 8.250 nan 0.000 0.488 49 T N 0.340 114.939 114.554 0.074 0.000 2.816 49 T HA 0.244 4.594 4.350 -0.000 0.000 0.282 49 T C -1.683 172.961 174.700 -0.093 0.000 0.993 49 T CA -1.721 60.401 62.100 0.038 0.000 0.994 49 T CB 0.936 69.796 68.868 -0.013 0.000 1.025 49 T HN 0.251 nan 8.240 nan 0.000 0.529 50 P HA -0.083 nan 4.420 nan 0.000 0.213 50 P C 1.329 178.482 177.300 -0.244 0.000 1.170 50 P CA 1.157 63.892 63.100 -0.609 0.000 0.902 50 P CB -0.060 31.252 31.700 -0.647 0.000 0.789 51 D N -0.313 119.996 120.400 -0.152 0.000 2.158 51 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 51 D C 1.816 178.097 176.300 -0.031 0.000 0.995 51 D CA 1.155 55.115 54.000 -0.067 0.000 0.846 51 D CB -0.384 40.387 40.800 -0.049 0.000 0.941 51 D HN 0.391 nan 8.370 nan 0.000 0.456 52 E N 0.357 120.540 120.200 -0.029 0.000 2.118 52 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 52 E C 2.217 178.827 176.600 0.016 0.000 0.992 52 E CA 0.441 56.840 56.400 -0.002 0.000 0.804 52 E CB -0.019 29.685 29.700 0.007 0.000 0.741 52 E HN 0.077 nan 8.360 nan 0.000 0.458 53 V N 1.195 121.125 119.914 0.027 0.000 2.667 53 V HA -0.177 3.943 4.120 -0.000 0.000 0.252 53 V C 1.977 178.136 176.094 0.109 0.000 1.065 53 V CA 1.002 63.344 62.300 0.071 0.000 1.083 53 V CB -0.181 31.702 31.823 0.100 0.000 0.692 53 V HN 0.217 nan 8.190 nan 0.000 0.468 54 I N -0.185 120.450 120.570 0.108 0.000 2.113 54 I HA -0.185 3.985 4.170 -0.000 0.000 0.238 54 I C 2.577 178.702 176.117 0.014 0.000 1.070 54 I CA 1.656 63.034 61.300 0.130 0.000 1.332 54 I CB -0.470 37.594 38.000 0.107 0.000 1.044 54 I HN 0.295 nan 8.210 nan 0.000 0.402 55 E N 0.422 120.624 120.200 0.002 0.000 2.160 55 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 55 E C 1.926 178.514 176.600 -0.020 0.000 0.991 55 E CA 1.242 57.631 56.400 -0.018 0.000 0.810 55 E CB -0.286 29.408 29.700 -0.011 0.000 0.742 55 E HN 0.464 nan 8.360 nan 0.000 0.466 56 E N 0.443 120.639 120.200 -0.007 0.000 2.208 56 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 56 E C 1.897 178.470 176.600 -0.045 0.000 0.988 56 E CA 0.541 56.936 56.400 -0.008 0.000 0.828 56 E CB 0.188 29.894 29.700 0.011 0.000 0.763 56 E HN 0.040 nan 8.360 nan 0.000 0.478 57 V N 0.454 120.317 119.914 -0.085 0.000 2.725 57 V HA -0.045 4.075 4.120 -0.000 0.000 0.247 57 V C 2.297 178.275 176.094 -0.194 0.000 1.058 57 V CA 1.441 63.624 62.300 -0.194 0.000 1.080 57 V CB -0.374 31.240 31.823 -0.348 0.000 0.713 57 V HN 0.200 nan 8.190 nan 0.000 0.465 58 K N 0.528 120.835 120.400 -0.154 0.000 2.211 58 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 58 K C 2.321 178.877 176.600 -0.072 0.000 1.050 58 K CA 1.276 57.486 56.287 -0.128 0.000 0.945 58 K CB -0.012 32.422 32.500 -0.109 0.000 0.732 58 K HN 0.292 nan 8.250 nan 0.000 0.451 59 R N 0.179 120.651 120.500 -0.047 0.000 2.161 59 R HA -0.041 4.299 4.340 -0.000 0.000 0.213 59 R C 2.308 178.624 176.300 0.026 0.000 1.055 59 R CA 1.269 57.363 56.100 -0.010 0.000 0.996 59 R CB 0.042 30.343 30.300 0.000 0.000 0.901 59 R HN 0.272 nan 8.270 nan 0.000 0.456 60 S N -1.094 114.620 115.700 0.023 0.000 2.402 60 S HA 0.008 4.478 4.470 -0.000 0.000 0.229 60 S C 1.375 176.143 174.600 0.279 0.000 1.021 60 S CA 0.912 59.196 58.200 0.140 0.000 0.974 60 S CB 0.084 63.240 63.200 -0.073 0.000 0.800 60 S HN 0.488 nan 8.310 nan 0.000 0.484 61 G N 0.486 109.366 108.800 0.134 0.000 2.140 61 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.211 61 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.211 61 G C -0.302 174.721 174.900 0.205 0.000 1.013 61 G CA 0.010 45.185 45.100 0.125 0.000 0.705 61 G HN 0.707 nan 8.290 nan 0.000 0.508 62 L N 1.109 122.437 121.223 0.175 0.000 2.360 62 L HA 0.712 5.052 4.340 -0.000 0.000 0.276 62 L C 0.657 177.581 176.870 0.091 0.000 1.121 62 L CA -0.286 54.664 54.840 0.183 0.000 0.845 62 L CB 0.320 42.337 42.059 -0.070 0.000 1.143 62 L HN 0.289 nan 8.230 nan 0.000 0.452 63 R N 3.646 124.248 120.500 0.171 0.000 2.562 63 R HA 0.514 4.854 4.340 -0.000 0.000 0.298 63 R C -0.085 176.356 176.300 0.234 0.000 0.961 63 R CA -0.679 55.545 56.100 0.206 0.000 0.881 63 R CB 1.376 31.901 30.300 0.375 0.000 1.159 63 R HN 0.909 nan 8.270 nan 0.000 0.450 64 G N 2.533 111.449 108.800 0.193 0.000 2.101 64 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.262 64 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.262 64 G C 0.520 175.533 174.900 0.188 0.000 1.041 64 G CA -0.164 45.042 45.100 0.177 0.000 1.002 64 G HN 0.451 nan 8.290 nan 0.000 0.403 65 R N 2.779 123.378 120.500 0.166 0.000 2.335 65 R HA 0.027 4.367 4.340 -0.000 0.000 0.223 65 R C 2.050 178.419 176.300 0.114 0.000 0.940 65 R CA 0.446 56.634 56.100 0.146 0.000 1.086 65 R CB 0.143 30.504 30.300 0.103 0.000 1.073 65 R HN 0.557 nan 8.270 nan 0.000 0.504 66 G N -0.267 108.600 108.800 0.111 0.000 2.920 66 G HA2 0.128 4.088 3.960 -0.000 0.000 0.208 66 G HA3 0.128 4.088 3.960 -0.000 0.000 0.208 66 G C 1.022 175.971 174.900 0.081 0.000 1.159 66 G CA 0.608 45.759 45.100 0.086 0.000 0.784 66 G HN 0.429 nan 8.290 nan 0.000 0.535 67 G N -0.455 108.401 108.800 0.092 0.000 2.313 67 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.215 67 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.215 67 G C 1.562 176.477 174.900 0.025 0.000 1.023 67 G CA 1.061 46.210 45.100 0.082 0.000 0.626 67 G HN 1.191 nan 8.290 nan 0.000 0.503 68 A N 0.192 123.036 122.820 0.040 0.000 1.912 68 A HA 0.307 4.627 4.320 -0.000 0.000 0.217 68 A C 3.084 180.621 177.584 -0.079 0.000 1.309 68 A CA 4.038 56.093 52.037 0.031 0.000 0.726 68 A CB -1.060 17.989 19.000 0.082 0.000 0.840 68 A HN 2.699 nan 8.150 nan 0.000 0.473 69 G N -3.686 105.062 108.800 -0.087 0.000 2.159 69 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.170 69 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.170 69 G C 0.019 174.884 174.900 -0.058 0.000 1.007 69 G CA 0.103 45.014 45.100 -0.314 0.000 0.672 69 G HN 0.944 nan 8.290 nan 0.000 0.507 70 F N 2.158 122.082 119.950 -0.044 0.000 2.412 70 F HA 0.599 5.126 4.527 -0.000 0.000 0.348 70 F C -1.840 173.968 175.800 0.013 0.000 1.102 70 F CA -2.376 55.624 58.000 0.000 0.000 1.196 70 F CB 1.193 40.211 39.000 0.030 0.000 1.144 70 F HN -0.096 nan 8.300 nan 0.000 0.541 71 P HA -0.007 nan 4.420 nan 0.000 0.259 71 P C 0.565 177.874 177.300 0.015 0.000 1.211 71 P CA 0.463 63.443 63.100 -0.201 0.000 0.810 71 P CB 0.158 31.620 31.700 -0.397 0.000 0.815 72 T N 0.023 114.548 114.554 -0.047 0.000 2.915 72 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 72 T C 2.069 176.432 174.700 -0.563 0.000 1.071 72 T CA 1.255 63.227 62.100 -0.215 0.000 1.132 72 T CB -0.956 67.735 68.868 -0.294 0.000 0.878 72 T HN 0.325 nan 8.240 nan 0.000 0.479 73 G N 1.795 110.328 108.800 -0.445 0.000 2.446 73 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 73 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 73 G C 1.418 176.151 174.900 -0.278 0.000 1.168 73 G CA 0.972 45.818 45.100 -0.423 0.000 0.771 73 G HN 0.468 nan 8.290 nan 0.000 0.551 74 L N 0.833 121.939 121.223 -0.196 0.000 2.083 74 L HA 0.063 4.403 4.340 -0.000 0.000 0.209 74 L C 2.618 179.318 176.870 -0.285 0.000 1.083 74 L CA 2.332 57.035 54.840 -0.227 0.000 0.752 74 L CB -0.585 41.413 42.059 -0.102 0.000 0.899 74 L HN 0.269 nan 8.230 nan 0.000 0.433 75 K N -1.442 119.016 120.400 0.097 0.000 2.032 75 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 75 K C 1.923 178.664 176.600 0.234 0.000 1.048 75 K CA 1.918 58.341 56.287 0.228 0.000 0.927 75 K CB -0.339 32.304 32.500 0.238 0.000 0.712 75 K HN 0.390 nan 8.250 nan 0.000 0.441 76 W N 0.860 122.140 121.300 -0.033 0.000 2.425 76 W HA -0.027 4.633 4.660 -0.000 0.000 0.277 76 W C 2.357 178.810 176.519 -0.111 0.000 1.231 76 W CA 1.005 58.328 57.345 -0.037 0.000 1.248 76 W CB -1.220 28.223 29.460 -0.029 0.000 1.117 76 W HN 0.237 nan 8.180 nan 0.000 0.568 77 S N -0.382 115.277 115.700 -0.067 0.000 2.500 77 S HA -0.160 4.310 4.470 -0.000 0.000 0.239 77 S C 1.528 175.996 174.600 -0.219 0.000 0.989 77 S CA 0.831 58.906 58.200 -0.208 0.000 0.951 77 S CB -0.874 62.109 63.200 -0.362 0.000 0.759 77 S HN 0.061 nan 8.310 nan 0.000 0.523 78 F N 1.168 121.167 119.950 0.083 0.000 2.619 78 F HA 0.455 4.982 4.527 -0.000 0.000 0.293 78 F C 1.374 177.185 175.800 0.018 0.000 1.119 78 F CA -0.549 57.465 58.000 0.025 0.000 1.445 78 F CB -0.549 38.434 39.000 -0.028 0.000 1.119 78 F HN 0.142 nan 8.300 nan 0.000 0.573 79 M N 1.988 121.699 119.600 0.185 0.000 2.248 79 M HA 0.036 4.516 4.480 -0.000 0.000 0.343 79 M C -2.078 174.268 176.300 0.077 0.000 1.243 79 M CA -1.526 53.826 55.300 0.087 0.000 1.025 79 M CB -0.693 31.944 32.600 0.063 0.000 1.759 79 M HN -0.214 nan 8.290 nan 0.000 0.452 80 P HA -0.009 nan 4.420 nan 0.000 0.265 80 P C 0.397 177.785 177.300 0.146 0.000 1.187 80 P CA 0.066 63.214 63.100 0.080 0.000 0.766 80 P CB 0.536 32.265 31.700 0.047 0.000 0.820 81 K N 1.832 122.295 120.400 0.105 0.000 1.987 81 K HA -0.007 4.313 4.320 -0.000 0.000 0.222 81 K C 0.221 176.871 176.600 0.082 0.000 1.029 81 K CA 1.624 57.958 56.287 0.078 0.000 1.011 81 K CB -0.510 32.021 32.500 0.051 0.000 0.769 81 K HN 0.478 nan 8.250 nan 0.000 0.444 82 D N 0.908 121.345 120.400 0.063 0.000 2.421 82 D HA 0.114 4.754 4.640 -0.000 0.000 0.254 82 D C -0.266 176.070 176.300 0.061 0.000 1.238 82 D CA -0.137 53.890 54.000 0.045 0.000 0.919 82 D CB 1.244 42.054 40.800 0.016 0.000 1.152 82 D HN 0.291 nan 8.370 nan 0.000 0.552 83 D N 0.440 120.895 120.400 0.091 0.000 2.480 83 D HA 0.102 4.742 4.640 -0.000 0.000 0.243 83 D C 1.418 177.770 176.300 0.088 0.000 1.120 83 D CA 0.190 54.249 54.000 0.099 0.000 0.835 83 D CB 0.694 41.577 40.800 0.138 0.000 1.204 83 D HN 0.564 nan 8.370 nan 0.000 0.513 84 G N 1.123 109.963 108.800 0.067 0.000 2.199 84 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 84 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 84 G C 0.218 175.155 174.900 0.061 0.000 0.982 84 G CA 0.257 45.379 45.100 0.037 0.000 0.632 84 G HN 0.404 nan 8.290 nan 0.000 0.529 85 K N 0.382 120.866 120.400 0.141 0.000 2.258 85 K HA 0.370 4.690 4.320 -0.000 0.000 0.264 85 K C 0.669 177.395 176.600 0.210 0.000 1.007 85 K CA -0.391 56.006 56.287 0.184 0.000 0.941 85 K CB 0.585 33.219 32.500 0.224 0.000 0.966 85 K HN 0.272 nan 8.250 nan 0.000 0.480 86 Q N 2.744 122.634 119.800 0.150 0.000 2.274 86 Q HA -0.023 4.317 4.340 -0.000 0.000 0.280 86 Q C -1.081 175.039 176.000 0.200 0.000 1.047 86 Q CA 0.934 56.771 55.803 0.057 0.000 0.907 86 Q CB 0.324 29.040 28.738 -0.037 0.000 1.171 86 Q HN 0.460 nan 8.270 nan 0.000 0.381 87 H N 3.205 122.210 119.070 -0.109 0.000 2.472 87 H HA 0.343 4.899 4.556 -0.000 0.000 0.338 87 H C -1.039 174.233 175.328 -0.092 0.000 1.133 87 H CA -0.879 55.156 56.048 -0.022 0.000 1.216 87 H CB 1.059 30.837 29.762 0.027 0.000 1.497 87 H HN 0.622 nan 8.280 nan 0.000 0.500 88 Y N 1.382 121.858 120.300 0.294 0.000 2.429 88 Y HA 0.274 4.824 4.550 -0.000 0.000 0.342 88 Y C -0.475 175.571 175.900 0.243 0.000 1.004 88 Y CA -0.898 57.388 58.100 0.311 0.000 1.075 88 Y CB 1.745 40.409 38.460 0.339 0.000 1.214 88 Y HN 0.370 nan 8.280 nan 0.000 0.455 89 L N 4.167 125.657 121.223 0.444 0.000 2.334 89 L HA 0.735 5.075 4.340 -0.000 0.000 0.276 89 L C -1.359 175.717 176.870 0.343 0.000 1.014 89 L CA -0.394 54.631 54.840 0.309 0.000 0.815 89 L CB 1.127 43.357 42.059 0.284 0.000 1.268 89 L HN 0.559 nan 8.230 nan 0.000 0.428 90 I N 3.877 124.595 120.570 0.247 0.000 2.533 90 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 90 I C -1.148 175.083 176.117 0.190 0.000 1.056 90 I CA -0.563 60.873 61.300 0.227 0.000 1.057 90 I CB 2.006 40.085 38.000 0.132 0.000 1.240 90 I HN 0.550 nan 8.210 nan 0.000 0.423 91 C N 5.147 124.569 119.300 0.203 0.000 2.265 91 C HA 0.319 4.779 4.460 -0.000 0.000 0.332 91 C C 0.661 175.747 174.990 0.161 0.000 1.248 91 C CA -0.497 58.628 59.018 0.179 0.000 1.727 91 C CB -0.353 27.495 27.740 0.180 0.000 2.348 91 C HN 0.772 nan 8.230 nan 0.000 0.519 92 N N 3.723 122.500 118.700 0.127 0.000 3.050 92 N HA 0.272 5.012 4.740 -0.000 0.000 0.289 92 N C 0.547 176.125 175.510 0.113 0.000 1.209 92 N CA 0.070 53.177 53.050 0.094 0.000 1.154 92 N CB 0.386 38.900 38.487 0.045 0.000 1.444 92 N HN 0.750 nan 8.380 nan 0.000 0.529 93 A N 1.628 124.539 122.820 0.151 0.000 2.579 93 A HA 0.076 4.396 4.320 -0.000 0.000 0.273 93 A C 0.701 178.343 177.584 0.097 0.000 1.363 93 A CA -0.392 51.727 52.037 0.136 0.000 0.953 93 A CB -0.405 18.684 19.000 0.149 0.000 1.034 93 A HN 0.557 nan 8.150 nan 0.000 0.536 94 D N 0.618 121.085 120.400 0.111 0.000 3.134 94 D HA 0.052 4.692 4.640 -0.000 0.000 0.248 94 D C 0.357 176.627 176.300 -0.050 0.000 1.273 94 D CA -0.215 53.825 54.000 0.067 0.000 0.904 94 D CB -0.293 40.607 40.800 0.166 0.000 1.089 94 D HN 0.536 nan 8.370 nan 0.000 0.478 95 E N 0.252 120.403 120.200 -0.082 0.000 2.238 95 E HA 0.089 4.439 4.350 -0.000 0.000 0.264 95 E C -0.423 176.136 176.600 -0.069 0.000 1.136 95 E CA 0.055 56.437 56.400 -0.030 0.000 0.929 95 E CB 0.265 30.024 29.700 0.097 0.000 1.010 95 E HN 0.166 nan 8.360 nan 0.000 0.440 96 S N 3.490 119.194 115.700 0.006 0.000 3.051 96 S HA 0.032 4.502 4.470 -0.000 0.000 0.250 96 S C -0.271 174.490 174.600 0.269 0.000 0.906 96 S CA -0.609 57.645 58.200 0.090 0.000 1.234 96 S CB 0.407 63.653 63.200 0.075 0.000 1.175 96 S HN 0.640 nan 8.310 nan 0.000 0.635 97 E N 3.184 123.527 120.200 0.240 0.000 2.130 97 E HA 0.295 4.645 4.350 -0.000 0.000 0.284 97 E C -2.814 173.865 176.600 0.133 0.000 1.018 97 E CA -2.475 54.141 56.400 0.359 0.000 0.817 97 E CB 0.657 30.575 29.700 0.363 0.000 1.078 97 E HN -0.014 nan 8.360 nan 0.000 0.396 98 P HA -0.024 nan 4.420 nan 0.000 0.261 98 P C 0.441 177.741 177.300 0.000 0.000 1.173 98 P CA 1.191 64.200 63.100 -0.152 0.000 0.760 98 P CB 0.586 32.001 31.700 -0.475 0.000 0.783 99 G N 1.649 110.505 108.800 0.093 0.000 2.176 99 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 99 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 99 G C 0.283 175.291 174.900 0.179 0.000 0.979 99 G CA 0.224 45.428 45.100 0.173 0.000 0.641 99 G HN 0.824 nan 8.290 nan 0.000 0.530 100 S N -0.015 115.782 115.700 0.161 0.000 2.456 100 S HA 0.749 5.219 4.470 -0.000 0.000 0.316 100 S C 0.084 174.787 174.600 0.173 0.000 1.089 100 S CA -0.042 58.180 58.200 0.037 0.000 1.101 100 S CB 0.527 63.761 63.200 0.058 0.000 0.995 100 S HN 1.312 nan 8.310 nan 0.000 0.468 101 F N 3.103 123.130 119.950 0.128 0.000 2.802 101 F HA 0.382 4.909 4.527 -0.000 0.000 0.346 101 F C 0.940 176.840 175.800 0.166 0.000 1.229 101 F CA -0.875 57.215 58.000 0.150 0.000 1.142 101 F CB -0.575 38.511 39.000 0.144 0.000 1.146 101 F HN 0.565 nan 8.300 nan 0.000 0.510 102 K N 0.023 120.432 120.400 0.016 0.000 2.025 102 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 102 K C 0.708 177.459 176.600 0.253 0.000 1.049 102 K CA 1.979 58.322 56.287 0.093 0.000 0.933 102 K CB -0.460 31.998 32.500 -0.069 0.000 0.714 102 K HN 0.075 nan 8.250 nan 0.000 0.438 103 D N 1.132 121.648 120.400 0.193 0.000 2.218 103 D HA -0.163 4.477 4.640 -0.000 0.000 0.204 103 D C 1.993 178.389 176.300 0.160 0.000 0.976 103 D CA 1.053 55.172 54.000 0.198 0.000 0.853 103 D CB -0.172 40.742 40.800 0.190 0.000 0.939 103 D HN 0.374 nan 8.370 nan 0.000 0.481 104 R N 0.148 120.696 120.500 0.079 0.000 2.080 104 R HA -0.210 4.130 4.340 -0.000 0.000 0.236 104 R C 1.973 178.039 176.300 -0.391 0.000 1.137 104 R CA 1.421 57.312 56.100 -0.349 0.000 0.943 104 R CB -0.543 29.280 30.300 -0.795 0.000 0.846 104 R HN 0.149 nan 8.270 nan 0.000 0.431 105 Y N 0.335 120.640 120.300 0.009 0.000 2.373 105 Y HA 0.016 4.566 4.550 -0.000 0.000 0.293 105 Y C 2.106 177.895 175.900 -0.185 0.000 1.129 105 Y CA 0.703 58.739 58.100 -0.107 0.000 1.226 105 Y CB -0.117 38.290 38.460 -0.089 0.000 1.000 105 Y HN 0.084 nan 8.280 nan 0.000 0.549 106 I N -0.723 119.873 120.570 0.043 0.000 2.361 106 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 106 I C 1.902 178.015 176.117 -0.008 0.000 1.133 106 I CA 1.305 62.614 61.300 0.015 0.000 1.413 106 I CB -0.225 37.858 38.000 0.137 0.000 1.073 106 I HN 0.254 nan 8.210 nan 0.000 0.424 107 L N -0.030 121.183 121.223 -0.017 0.000 2.068 107 L HA -0.143 4.197 4.340 -0.000 0.000 0.204 107 L C 2.426 179.235 176.870 -0.103 0.000 1.076 107 L CA 1.211 56.026 54.840 -0.042 0.000 0.753 107 L CB -0.488 41.562 42.059 -0.014 0.000 0.910 107 L HN 0.149 nan 8.230 nan 0.000 0.439 108 E N -0.084 120.024 120.200 -0.153 0.000 2.153 108 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 108 E C 1.043 177.520 176.600 -0.204 0.000 0.988 108 E CA 1.336 57.609 56.400 -0.211 0.000 0.811 108 E CB 0.126 29.695 29.700 -0.220 0.000 0.746 108 E HN 0.489 nan 8.360 nan 0.000 0.466 109 D N -1.208 119.142 120.400 -0.083 0.000 2.482 109 D HA -0.018 4.622 4.640 -0.000 0.000 0.251 109 D C 0.668 177.037 176.300 0.116 0.000 1.073 109 D CA 0.439 54.454 54.000 0.026 0.000 0.892 109 D CB 1.259 42.067 40.800 0.013 0.000 1.202 109 D HN 0.087 nan 8.370 nan 0.000 0.496 110 V N -1.470 118.463 119.914 0.031 0.000 2.647 110 V HA 0.388 4.508 4.120 -0.000 0.000 0.305 110 V C -2.323 173.738 176.094 -0.055 0.000 1.162 110 V CA -1.219 61.103 62.300 0.037 0.000 1.248 110 V CB 1.318 33.175 31.823 0.056 0.000 1.508 110 V HN -0.244 nan 8.190 nan 0.000 0.647 111 P HA -0.140 nan 4.420 nan 0.000 0.215 111 P C 1.494 178.658 177.300 -0.226 0.000 1.153 111 P CA 1.784 64.797 63.100 -0.146 0.000 0.853 111 P CB -0.035 31.547 31.700 -0.196 0.000 0.788 112 H N -1.109 117.822 119.070 -0.230 0.000 2.422 112 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 112 H C 1.935 176.820 175.328 -0.739 0.000 1.098 112 H CA 1.089 56.872 56.048 -0.442 0.000 1.315 112 H CB -0.782 28.610 29.762 -0.617 0.000 1.382 112 H HN 0.079 nan 8.280 nan 0.000 0.523 113 L N 0.846 121.714 121.223 -0.592 0.000 2.017 113 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 113 L C 2.416 179.242 176.870 -0.074 0.000 1.073 113 L CA 1.279 55.956 54.840 -0.271 0.000 0.745 113 L CB -0.925 41.103 42.059 -0.052 0.000 0.894 113 L HN 0.185 nan 8.230 nan 0.000 0.432 114 L N -0.957 120.239 121.223 -0.045 0.000 1.994 114 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 114 L C 2.554 179.476 176.870 0.087 0.000 1.071 114 L CA 1.903 56.768 54.840 0.042 0.000 0.745 114 L CB -0.237 41.846 42.059 0.039 0.000 0.892 114 L HN 0.327 nan 8.230 nan 0.000 0.431 115 I N -0.076 120.537 120.570 0.073 0.000 2.163 115 I HA -0.372 3.798 4.170 -0.000 0.000 0.243 115 I C 2.504 178.795 176.117 0.290 0.000 1.085 115 I CA 1.806 63.227 61.300 0.202 0.000 1.347 115 I CB -0.426 37.732 38.000 0.264 0.000 1.044 115 I HN 0.408 nan 8.210 nan 0.000 0.408 116 E N 1.114 121.409 120.200 0.157 0.000 2.118 116 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 116 E C 2.241 178.952 176.600 0.185 0.000 0.992 116 E CA 1.428 57.923 56.400 0.158 0.000 0.804 116 E CB -0.215 29.444 29.700 -0.069 0.000 0.741 116 E HN 0.518 nan 8.360 nan 0.000 0.458 117 G N 0.733 109.625 108.800 0.153 0.000 2.421 117 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 117 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 117 G C 1.553 176.564 174.900 0.185 0.000 1.171 117 G CA 1.003 46.200 45.100 0.163 0.000 0.775 117 G HN 0.212 nan 8.290 nan 0.000 0.543 118 M N 0.074 119.817 119.600 0.238 0.000 2.229 118 M HA 0.099 4.579 4.480 -0.000 0.000 0.264 118 M C 2.508 178.939 176.300 0.219 0.000 1.063 118 M CA 0.846 56.316 55.300 0.282 0.000 1.114 118 M CB -0.348 32.500 32.600 0.414 0.000 1.387 118 M HN 0.203 nan 8.290 nan 0.000 0.420 119 I N 0.497 121.271 120.570 0.340 0.000 2.127 119 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 119 I C 2.329 178.447 176.117 0.002 0.000 1.075 119 I CA 1.443 62.868 61.300 0.209 0.000 1.334 119 I CB -0.624 37.658 38.000 0.470 0.000 1.040 119 I HN 0.283 nan 8.210 nan 0.000 0.405 120 L N 0.860 122.121 121.223 0.065 0.000 1.971 120 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 120 L C 2.908 179.731 176.870 -0.079 0.000 1.072 120 L CA 1.775 56.632 54.840 0.029 0.000 0.758 120 L CB -0.943 41.170 42.059 0.089 0.000 0.889 120 L HN 0.280 nan 8.230 nan 0.000 0.433 121 A N 0.130 122.871 122.820 -0.132 0.000 1.972 121 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 121 A C 2.364 179.621 177.584 -0.545 0.000 1.169 121 A CA 1.751 53.485 52.037 -0.505 0.000 0.635 121 A CB -1.177 17.610 19.000 -0.355 0.000 0.810 121 A HN 0.505 nan 8.150 nan 0.000 0.446 122 G N -1.576 106.975 108.800 -0.415 0.000 2.414 122 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 122 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 122 G C 1.538 176.253 174.900 -0.309 0.000 1.188 122 G CA 1.161 45.973 45.100 -0.480 0.000 0.783 122 G HN 0.542 nan 8.290 nan 0.000 0.537 123 Y N 2.271 122.213 120.300 -0.596 0.000 2.151 123 Y HA -0.098 4.452 4.550 -0.000 0.000 0.284 123 Y C 2.899 178.488 175.900 -0.519 0.000 1.166 123 Y CA 1.300 58.805 58.100 -0.993 0.000 1.163 123 Y CB -0.568 37.256 38.460 -1.059 0.000 0.974 123 Y HN 0.252 nan 8.280 nan 0.000 0.511 124 A N 0.645 123.202 122.820 -0.439 0.000 1.940 124 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 124 A C 2.085 179.466 177.584 -0.339 0.000 1.176 124 A CA 2.132 53.941 52.037 -0.380 0.000 0.631 124 A CB -1.333 17.499 19.000 -0.280 0.000 0.814 124 A HN 0.728 nan 8.150 nan 0.000 0.446 125 I N -6.529 113.833 120.570 -0.346 0.000 4.082 125 I HA 0.460 4.630 4.170 -0.000 0.000 0.337 125 I C 0.299 176.410 176.117 -0.009 0.000 1.352 125 I CA -0.418 60.781 61.300 -0.167 0.000 1.097 125 I CB 0.363 38.238 38.000 -0.208 0.000 1.048 125 I HN 0.067 nan 8.210 nan 0.000 0.393 126 R N 1.303 121.728 120.500 -0.124 0.000 3.322 126 R HA -0.108 4.232 4.340 -0.000 0.000 0.266 126 R C -0.248 176.053 176.300 0.001 0.000 1.072 126 R CA 0.852 56.901 56.100 -0.084 0.000 0.715 126 R CB -2.350 27.815 30.300 -0.224 0.000 1.199 126 R HN 0.630 nan 8.270 nan 0.000 0.421 127 A N 0.064 122.954 122.820 0.117 0.000 2.273 127 A HA 0.468 4.788 4.320 -0.000 0.000 0.320 127 A C 1.336 179.071 177.584 0.253 0.000 1.358 127 A CA 0.064 52.207 52.037 0.177 0.000 0.910 127 A CB 0.684 19.793 19.000 0.182 0.000 1.159 127 A HN 0.417 nan 8.150 nan 0.000 0.526 128 T N -0.178 114.466 114.554 0.151 0.000 3.085 128 T HA 0.192 4.542 4.350 -0.000 0.000 0.263 128 T C 0.287 175.110 174.700 0.204 0.000 1.127 128 T CA 0.864 63.026 62.100 0.103 0.000 1.103 128 T CB -0.292 68.559 68.868 -0.027 0.000 0.921 128 T HN 0.473 nan 8.240 nan 0.000 0.510 129 V N 0.142 120.194 119.914 0.229 0.000 2.777 129 V HA 0.724 4.844 4.120 -0.000 0.000 0.306 129 V C 0.084 176.340 176.094 0.270 0.000 1.112 129 V CA -0.643 61.720 62.300 0.104 0.000 0.917 129 V CB 1.858 33.733 31.823 0.087 0.000 1.018 129 V HN 0.530 nan 8.190 nan 0.000 0.426 130 G N 2.849 111.649 108.800 -0.001 0.000 2.481 130 G HA2 0.726 4.686 3.960 -0.000 0.000 0.315 130 G HA3 0.726 4.686 3.960 -0.000 0.000 0.315 130 G C -1.999 172.886 174.900 -0.026 0.000 1.231 130 G CA -0.439 44.769 45.100 0.179 0.000 0.968 130 G HN 0.442 nan 8.290 nan 0.000 0.482 131 Y N -0.277 120.167 120.300 0.240 0.000 2.468 131 Y HA 0.601 5.151 4.550 -0.000 0.000 0.342 131 Y C 0.323 176.332 175.900 0.182 0.000 1.021 131 Y CA -0.834 57.400 58.100 0.224 0.000 1.079 131 Y CB 2.445 41.057 38.460 0.252 0.000 1.226 131 Y HN 0.277 nan 8.280 nan 0.000 0.460 132 I N 2.845 123.608 120.570 0.321 0.000 2.382 132 I HA 0.169 4.339 4.170 -0.000 0.000 0.286 132 I C -1.353 174.925 176.117 0.269 0.000 1.002 132 I CA -0.862 60.586 61.300 0.246 0.000 1.135 132 I CB 1.182 39.276 38.000 0.157 0.000 1.288 132 I HN 0.545 nan 8.210 nan 0.000 0.448 133 Y N 8.021 128.392 120.300 0.119 0.000 2.454 133 Y HA 0.476 5.026 4.550 -0.000 0.000 0.345 133 Y C -0.173 175.761 175.900 0.056 0.000 0.970 133 Y CA -0.660 57.486 58.100 0.077 0.000 1.204 133 Y CB 0.898 39.350 38.460 -0.014 0.000 1.122 133 Y HN 0.351 nan 8.280 nan 0.000 0.514 134 V N 5.479 125.339 119.914 -0.091 0.000 2.513 134 V HA 0.600 4.720 4.120 -0.000 0.000 0.299 134 V C -0.379 175.599 176.094 -0.193 0.000 1.035 134 V CA -1.292 60.979 62.300 -0.048 0.000 0.889 134 V CB 1.416 33.255 31.823 0.027 0.000 0.988 134 V HN 0.821 nan 8.190 nan 0.000 0.440 135 R N 2.906 123.288 120.500 -0.197 0.000 2.585 135 R HA 0.281 4.621 4.340 -0.000 0.000 0.275 135 R C 0.918 177.121 176.300 -0.161 0.000 1.018 135 R CA 0.398 56.365 56.100 -0.221 0.000 1.072 135 R CB 0.346 30.446 30.300 -0.334 0.000 0.953 135 R HN 1.035 nan 8.270 nan 0.000 0.419 136 G N 1.865 110.597 108.800 -0.112 0.000 3.094 136 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.208 136 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.208 136 G C 0.357 175.248 174.900 -0.015 0.000 1.189 136 G CA -0.128 44.936 45.100 -0.060 0.000 0.856 136 G HN 0.789 nan 8.290 nan 0.000 0.510 137 E N -0.904 119.292 120.200 -0.007 0.000 2.447 137 E HA 0.152 4.502 4.350 -0.000 0.000 0.204 137 E C -0.129 176.589 176.600 0.197 0.000 0.977 137 E CA -0.292 56.145 56.400 0.062 0.000 0.950 137 E CB 0.253 29.980 29.700 0.045 0.000 0.975 137 E HN 0.293 nan 8.360 nan 0.000 0.496 138 Y N 1.506 121.780 120.300 -0.043 0.000 2.570 138 Y HA 0.138 4.688 4.550 -0.000 0.000 0.336 138 Y C 1.464 177.321 175.900 -0.072 0.000 1.284 138 Y CA -0.599 57.462 58.100 -0.065 0.000 1.761 138 Y CB -0.295 38.127 38.460 -0.064 0.000 1.724 138 Y HN -0.055 nan 8.280 nan 0.000 0.455 139 R N 1.932 122.467 120.500 0.058 0.000 2.075 139 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 139 R C 2.281 178.551 176.300 -0.050 0.000 1.140 139 R CA 2.076 58.174 56.100 -0.003 0.000 0.928 139 R CB -0.266 30.023 30.300 -0.018 0.000 0.834 139 R HN 0.500 nan 8.270 nan 0.000 0.429 140 R N -0.168 120.273 120.500 -0.099 0.000 2.097 140 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 140 R C 2.124 178.324 176.300 -0.166 0.000 1.135 140 R CA 2.251 58.258 56.100 -0.156 0.000 0.934 140 R CB -0.830 29.350 30.300 -0.201 0.000 0.846 140 R HN 0.368 nan 8.270 nan 0.000 0.431 141 A N 0.208 122.925 122.820 -0.172 0.000 1.948 141 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 141 A C 2.349 179.895 177.584 -0.063 0.000 1.177 141 A CA 1.993 53.949 52.037 -0.135 0.000 0.636 141 A CB -0.973 17.959 19.000 -0.114 0.000 0.815 141 A HN 0.612 nan 8.150 nan 0.000 0.449 142 A N 0.004 122.807 122.820 -0.028 0.000 1.855 142 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 142 A C 1.803 179.360 177.584 -0.044 0.000 1.191 142 A CA 1.767 53.793 52.037 -0.018 0.000 0.613 142 A CB -0.607 18.389 19.000 -0.008 0.000 0.829 142 A HN 0.450 nan 8.150 nan 0.000 0.442 143 D N -0.362 120.000 120.400 -0.064 0.000 2.104 143 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 143 D C 2.158 178.405 176.300 -0.089 0.000 0.994 143 D CA 1.032 54.989 54.000 -0.071 0.000 0.830 143 D CB -0.337 40.412 40.800 -0.085 0.000 0.959 143 D HN 0.233 nan 8.370 nan 0.000 0.452 144 R N 0.299 120.714 120.500 -0.142 0.000 2.081 144 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 144 R C 2.580 178.815 176.300 -0.107 0.000 1.131 144 R CA 0.247 56.241 56.100 -0.177 0.000 0.960 144 R CB -0.914 29.221 30.300 -0.274 0.000 0.856 144 R HN 0.302 nan 8.270 nan 0.000 0.436 145 L N 0.603 121.774 121.223 -0.086 0.000 1.994 145 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 145 L C 2.452 179.291 176.870 -0.050 0.000 1.071 145 L CA 1.485 56.286 54.840 -0.066 0.000 0.745 145 L CB -0.347 41.694 42.059 -0.030 0.000 0.892 145 L HN 0.123 nan 8.230 nan 0.000 0.431 146 E N -0.413 119.768 120.200 -0.031 0.000 2.048 146 E HA -0.291 4.059 4.350 -0.000 0.000 0.202 146 E C 2.167 178.764 176.600 -0.006 0.000 1.021 146 E CA 1.570 57.961 56.400 -0.015 0.000 0.825 146 E CB -0.090 29.604 29.700 -0.010 0.000 0.756 146 E HN 0.254 nan 8.360 nan 0.000 0.454 147 Q N -0.233 119.568 119.800 0.000 0.000 1.978 147 Q HA -0.269 4.071 4.340 -0.000 0.000 0.211 147 Q C 2.225 178.256 176.000 0.052 0.000 1.013 147 Q CA 2.089 57.916 55.803 0.040 0.000 0.869 147 Q CB -1.039 27.740 28.738 0.068 0.000 0.953 147 Q HN 0.408 nan 8.270 nan 0.000 0.415 148 A N 0.593 123.413 122.820 -0.001 0.000 1.948 148 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 148 A C 2.165 179.728 177.584 -0.035 0.000 1.177 148 A CA 1.607 53.572 52.037 -0.121 0.000 0.636 148 A CB -0.786 17.911 19.000 -0.504 0.000 0.815 148 A HN 0.434 nan 8.150 nan 0.000 0.449 149 I N -0.986 119.564 120.570 -0.033 0.000 2.394 149 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 149 I C 2.407 178.538 176.117 0.024 0.000 1.136 149 I CA 1.280 62.576 61.300 -0.006 0.000 1.425 149 I CB -0.303 37.672 38.000 -0.042 0.000 1.079 149 I HN 0.338 nan 8.210 nan 0.000 0.425 150 K N 0.861 121.283 120.400 0.036 0.000 2.031 150 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 150 K C 1.954 178.596 176.600 0.070 0.000 1.049 150 K CA 1.148 57.459 56.287 0.040 0.000 0.939 150 K CB -0.124 32.399 32.500 0.037 0.000 0.717 150 K HN 0.322 nan 8.250 nan 0.000 0.438 151 E N 0.892 121.165 120.200 0.121 0.000 2.049 151 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 151 E C 2.045 178.739 176.600 0.156 0.000 1.007 151 E CA 1.497 57.991 56.400 0.156 0.000 0.809 151 E CB -0.203 29.649 29.700 0.253 0.000 0.749 151 E HN 0.323 nan 8.360 nan 0.000 0.450 152 A N 1.124 124.076 122.820 0.220 0.000 1.969 152 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 152 A C 2.075 179.703 177.584 0.073 0.000 1.169 152 A CA 1.249 53.396 52.037 0.183 0.000 0.635 152 A CB -0.370 18.770 19.000 0.232 0.000 0.810 152 A HN 0.065 nan 8.150 nan 0.000 0.445 153 R N -0.508 120.013 120.500 0.035 0.000 2.092 153 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 153 R C 2.269 178.541 176.300 -0.047 0.000 1.119 153 R CA 1.100 57.185 56.100 -0.026 0.000 0.970 153 R CB -0.335 29.947 30.300 -0.030 0.000 0.864 153 R HN 0.485 nan 8.270 nan 0.000 0.440 154 A N 1.658 124.467 122.820 -0.018 0.000 1.823 154 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 154 A C 1.663 179.195 177.584 -0.087 0.000 1.227 154 A CA 1.289 53.304 52.037 -0.036 0.000 0.616 154 A CB -0.585 18.414 19.000 -0.002 0.000 0.874 154 A HN 0.279 nan 8.150 nan 0.000 0.455 155 R N 0.086 120.542 120.500 -0.074 0.000 2.447 155 R HA -0.031 4.309 4.340 -0.000 0.000 0.215 155 R C 1.136 177.153 176.300 -0.470 0.000 1.130 155 R CA 0.869 56.861 56.100 -0.180 0.000 1.075 155 R CB -1.346 28.931 30.300 -0.039 0.000 0.824 155 R HN 1.264 nan 8.270 nan 0.000 0.484 156 G N 0.364 108.932 108.800 -0.387 0.000 2.136 156 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.242 156 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.242 156 G C 0.208 174.707 174.900 -0.669 0.000 0.989 156 G CA 0.041 44.857 45.100 -0.472 0.000 0.682 156 G HN 0.421 nan 8.290 nan 0.000 0.522 157 Y N -0.453 119.625 120.300 -0.370 0.000 2.546 157 Y HA 0.540 5.090 4.550 -0.000 0.000 0.287 157 Y C 1.550 177.335 175.900 -0.193 0.000 1.158 157 Y CA 0.404 58.235 58.100 -0.449 0.000 1.307 157 Y CB 0.432 38.452 38.460 -0.734 0.000 1.036 157 Y HN 0.307 nan 8.280 nan 0.000 0.532 158 L N -0.961 120.228 121.223 -0.055 0.000 2.422 158 L HA 0.673 5.013 4.340 -0.000 0.000 0.264 158 L C 0.387 177.203 176.870 -0.090 0.000 0.984 158 L CA -0.392 54.433 54.840 -0.026 0.000 0.819 158 L CB 2.165 44.202 42.059 -0.037 0.000 1.330 158 L HN 0.271 nan 8.230 nan 0.000 0.410 159 G N 2.288 111.033 108.800 -0.091 0.000 2.445 159 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.212 159 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.212 159 G C 0.425 175.264 174.900 -0.101 0.000 1.217 159 G CA 0.207 45.241 45.100 -0.110 0.000 1.002 159 G HN 0.873 nan 8.290 nan 0.000 0.574 160 K N -0.782 119.564 120.400 -0.090 0.000 2.413 160 K HA -0.345 3.975 4.320 -0.000 0.000 0.205 160 K C 0.854 177.413 176.600 -0.069 0.000 0.830 160 K CA 2.622 58.864 56.287 -0.076 0.000 0.991 160 K CB -0.457 31.999 32.500 -0.074 0.000 1.171 160 K HN 1.010 nan 8.250 nan 0.000 0.553 161 N N -0.014 118.645 118.700 -0.068 0.000 3.153 161 N HA 0.172 4.912 4.740 -0.000 0.000 0.208 161 N C -1.299 174.200 175.510 -0.018 0.000 1.462 161 N CA -0.266 52.766 53.050 -0.031 0.000 0.754 161 N CB 0.620 39.096 38.487 -0.018 0.000 1.558 161 N HN 0.183 nan 8.380 nan 0.000 0.605 162 L N 2.340 123.578 121.223 0.025 0.000 2.559 162 L HA 0.011 4.351 4.340 -0.000 0.000 0.282 162 L C 0.666 177.649 176.870 0.188 0.000 1.232 162 L CA 0.536 55.408 54.840 0.053 0.000 0.885 162 L CB -0.359 41.905 42.059 0.342 0.000 1.131 162 L HN 0.511 nan 8.230 nan 0.000 0.498 163 F N 1.746 121.689 119.950 -0.013 0.000 3.105 163 F HA -0.287 4.240 4.527 -0.000 0.000 0.280 163 F C 1.604 177.395 175.800 -0.014 0.000 0.894 163 F CA 0.876 58.868 58.000 -0.013 0.000 0.992 163 F CB -2.197 36.814 39.000 0.017 0.000 1.047 163 F HN 0.859 nan 8.300 nan 0.000 0.607 164 G N -1.262 107.586 108.800 0.080 0.000 2.302 164 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.263 164 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.263 164 G C 0.490 175.437 174.900 0.079 0.000 0.995 164 G CA 0.690 45.824 45.100 0.056 0.000 0.622 164 G HN 0.822 nan 8.290 nan 0.000 0.538 165 T N 1.879 116.509 114.554 0.127 0.000 2.919 165 T HA 0.413 4.763 4.350 -0.000 0.000 0.302 165 T C 1.132 175.917 174.700 0.141 0.000 1.031 165 T CA 0.582 62.752 62.100 0.115 0.000 1.127 165 T CB 0.498 69.419 68.868 0.088 0.000 0.952 165 T HN 0.375 nan 8.240 nan 0.000 0.540 166 D N 3.891 124.369 120.400 0.130 0.000 2.644 166 D HA 0.018 4.658 4.640 -0.000 0.000 0.252 166 D C -0.185 176.244 176.300 0.215 0.000 1.254 166 D CA -0.142 53.937 54.000 0.132 0.000 0.884 166 D CB -0.876 39.983 40.800 0.098 0.000 1.034 166 D HN 0.329 nan 8.370 nan 0.000 0.473 167 F N 1.128 121.122 119.950 0.073 0.000 2.482 167 F HA 0.476 5.003 4.527 -0.000 0.000 0.331 167 F C -0.670 175.195 175.800 0.108 0.000 1.115 167 F CA -1.084 56.976 58.000 0.100 0.000 0.955 167 F CB 1.768 40.839 39.000 0.118 0.000 1.136 167 F HN -0.199 nan 8.300 nan 0.000 0.452 168 S N 5.823 121.155 115.700 -0.614 0.000 2.532 168 S HA 0.766 5.236 4.470 -0.000 0.000 0.301 168 S C -1.635 172.594 174.600 -0.617 0.000 1.083 168 S CA -0.607 57.320 58.200 -0.456 0.000 1.025 168 S CB 2.076 65.150 63.200 -0.211 0.000 1.056 168 S HN 0.570 nan 8.310 nan 0.000 0.494 169 F N 1.810 121.473 119.950 -0.477 0.000 2.881 169 F HA 0.416 4.943 4.527 -0.000 0.000 0.348 169 F C -1.693 174.005 175.800 -0.169 0.000 1.240 169 F CA -0.775 57.026 58.000 -0.332 0.000 1.130 169 F CB 1.210 40.056 39.000 -0.257 0.000 1.417 169 F HN 0.587 nan 8.300 nan 0.000 0.585 170 D N 3.801 123.845 120.400 -0.594 0.000 2.350 170 D HA 0.705 5.345 4.640 -0.000 0.000 0.238 170 D C -1.631 174.105 176.300 -0.940 0.000 0.989 170 D CA -0.214 53.405 54.000 -0.635 0.000 0.921 170 D CB 2.265 42.821 40.800 -0.406 0.000 1.297 170 D HN 0.380 nan 8.370 nan 0.000 0.490 171 L N 2.434 123.164 121.223 -0.821 0.000 2.362 171 L HA 0.442 4.782 4.340 -0.000 0.000 0.271 171 L C -0.560 175.838 176.870 -0.788 0.000 1.002 171 L CA -0.624 53.774 54.840 -0.737 0.000 0.818 171 L CB 1.858 43.680 42.059 -0.394 0.000 1.298 171 L HN 0.418 nan 8.230 nan 0.000 0.420 172 H N 1.691 120.618 119.070 -0.239 0.000 2.717 172 H HA 0.596 5.152 4.556 -0.000 0.000 0.366 172 H C -1.121 174.232 175.328 0.041 0.000 1.132 172 H CA -0.723 55.256 56.048 -0.116 0.000 1.180 172 H CB 2.380 32.046 29.762 -0.161 0.000 1.678 172 H HN 0.197 nan 8.280 nan 0.000 0.537 173 V N 2.573 122.595 119.914 0.181 0.000 2.370 173 V HA 0.087 4.207 4.120 -0.000 0.000 0.283 173 V C -0.203 175.997 176.094 0.177 0.000 1.023 173 V CA -0.429 61.968 62.300 0.162 0.000 0.857 173 V CB 0.928 32.795 31.823 0.072 0.000 0.985 173 V HN 0.736 nan 8.190 nan 0.000 0.443 174 H N 5.565 124.705 119.070 0.117 0.000 2.581 174 H HA 0.502 5.058 4.556 -0.000 0.000 0.308 174 H C 0.163 175.377 175.328 -0.192 0.000 1.040 174 H CA -0.708 55.358 56.048 0.030 0.000 1.231 174 H CB 0.541 30.378 29.762 0.125 0.000 1.396 174 H HN 0.563 nan 8.280 nan 0.000 0.467 175 R N 3.499 123.936 120.500 -0.105 0.000 2.340 175 R HA 0.242 4.582 4.340 -0.000 0.000 0.300 175 R C 0.558 176.737 176.300 -0.203 0.000 1.069 175 R CA -0.194 55.805 56.100 -0.169 0.000 0.984 175 R CB 1.294 31.523 30.300 -0.119 0.000 1.003 175 R HN 0.682 nan 8.270 nan 0.000 0.459 176 G N 0.562 109.104 108.800 -0.431 0.000 2.494 176 G HA2 0.394 4.354 3.960 -0.000 0.000 0.270 176 G HA3 0.394 4.354 3.960 -0.000 0.000 0.270 176 G C -0.200 174.655 174.900 -0.076 0.000 1.423 176 G CA -0.047 44.874 45.100 -0.298 0.000 1.055 176 G HN 0.613 nan 8.290 nan 0.000 0.536 177 A N -1.762 121.061 122.820 0.005 0.000 2.579 177 A HA 0.623 4.943 4.320 -0.000 0.000 0.254 177 A C 0.628 178.233 177.584 0.034 0.000 0.873 177 A CA 0.946 52.992 52.037 0.015 0.000 1.106 177 A CB -0.265 18.751 19.000 0.027 0.000 1.222 177 A HN 2.474 nan 8.150 nan 0.000 0.470 178 G N -0.325 108.499 108.800 0.039 0.000 2.846 178 G HA2 0.461 4.421 3.960 -0.000 0.000 0.254 178 G HA3 0.461 4.421 3.960 -0.000 0.000 0.254 178 G C -0.119 174.832 174.900 0.084 0.000 1.017 178 G CA 0.002 45.137 45.100 0.058 0.000 1.188 178 G HN 2.220 nan 8.290 nan 0.000 0.518 179 A N 2.001 124.880 122.820 0.098 0.000 2.483 179 A HA 0.635 4.955 4.320 -0.000 0.000 0.298 179 A C 0.232 177.889 177.584 0.122 0.000 1.052 179 A CA 0.648 52.745 52.037 0.101 0.000 0.978 179 A CB -0.078 18.962 19.000 0.066 0.000 1.506 179 A HN 1.794 nan 8.150 nan 0.000 0.388 180 Y N 3.064 123.377 120.300 0.022 0.000 2.133 180 Y HA -0.331 4.219 4.550 -0.000 0.000 0.279 180 Y C 1.663 177.580 175.900 0.029 0.000 1.209 180 Y CA 2.988 61.117 58.100 0.047 0.000 1.152 180 Y CB -0.033 38.443 38.460 0.027 0.000 0.961 180 Y HN 0.710 nan 8.280 nan 0.000 0.512 181 I N 0.164 120.823 120.570 0.148 0.000 2.423 181 I HA -0.304 3.866 4.170 -0.000 0.000 0.254 181 I C 1.995 178.057 176.117 -0.091 0.000 1.151 181 I CA 1.217 62.547 61.300 0.051 0.000 1.421 181 I CB -0.905 37.137 38.000 0.070 0.000 1.079 181 I HN 0.458 nan 8.210 nan 0.000 0.431 182 C N 1.138 120.382 119.300 -0.092 0.000 2.443 182 C HA 0.004 4.464 4.460 -0.000 0.000 0.290 182 C C 2.611 177.434 174.990 -0.280 0.000 1.476 182 C CA 0.725 59.631 59.018 -0.187 0.000 1.772 182 C CB -2.370 25.328 27.740 -0.069 0.000 1.714 182 C HN 0.724 nan 8.230 nan 0.000 0.562 183 G N -0.538 108.114 108.800 -0.246 0.000 2.623 183 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.214 183 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.214 183 G C 0.672 175.450 174.900 -0.203 0.000 1.138 183 G CA 0.071 45.025 45.100 -0.243 0.000 0.794 183 G HN 0.501 nan 8.290 nan 0.000 0.535 184 E N 1.451 121.538 120.200 -0.188 0.000 2.351 184 E HA 0.007 4.357 4.350 -0.000 0.000 0.266 184 E C 1.559 178.062 176.600 -0.163 0.000 1.031 184 E CA -0.086 56.231 56.400 -0.138 0.000 0.911 184 E CB 0.640 30.274 29.700 -0.110 0.000 0.986 184 E HN 0.686 nan 8.360 nan 0.000 0.446 185 E N 2.838 122.960 120.200 -0.130 0.000 2.086 185 E HA -0.305 4.045 4.350 -0.000 0.000 0.205 185 E C 1.474 177.971 176.600 -0.171 0.000 1.027 185 E CA 1.953 58.272 56.400 -0.134 0.000 0.830 185 E CB -0.419 29.234 29.700 -0.078 0.000 0.751 185 E HN 0.424 nan 8.360 nan 0.000 0.456 186 T N -0.401 114.057 114.554 -0.161 0.000 2.881 186 T HA -0.024 4.326 4.350 -0.000 0.000 0.270 186 T C 1.756 176.339 174.700 -0.196 0.000 1.068 186 T CA 1.350 63.343 62.100 -0.178 0.000 1.131 186 T CB -0.300 68.456 68.868 -0.188 0.000 0.871 186 T HN 0.418 nan 8.240 nan 0.000 0.479 187 A N 1.059 123.762 122.820 -0.195 0.000 1.854 187 A HA 0.121 4.441 4.320 -0.000 0.000 0.214 187 A C 2.257 179.672 177.584 -0.282 0.000 1.192 187 A CA 1.260 53.179 52.037 -0.196 0.000 0.611 187 A CB -1.078 17.826 19.000 -0.159 0.000 0.832 187 A HN 0.539 nan 8.150 nan 0.000 0.442 188 L N -0.656 120.346 121.223 -0.368 0.000 2.030 188 L HA -0.363 3.977 4.340 -0.000 0.000 0.222 188 L C 2.797 179.356 176.870 -0.520 0.000 1.082 188 L CA 2.507 56.993 54.840 -0.589 0.000 0.785 188 L CB -0.290 41.433 42.059 -0.559 0.000 0.895 188 L HN 0.497 nan 8.230 nan 0.000 0.439 189 M N -0.955 118.403 119.600 -0.404 0.000 2.108 189 M HA -0.256 4.224 4.480 -0.000 0.000 0.261 189 M C 1.849 177.888 176.300 -0.435 0.000 1.066 189 M CA 1.938 56.977 55.300 -0.436 0.000 1.107 189 M CB -0.663 31.720 32.600 -0.362 0.000 1.356 189 M HN 0.346 nan 8.290 nan 0.000 0.406 190 N N -0.009 118.498 118.700 -0.320 0.000 2.188 190 N HA -0.108 4.631 4.740 -0.000 0.000 0.184 190 N C 1.848 177.225 175.510 -0.221 0.000 1.018 190 N CA 1.377 54.277 53.050 -0.250 0.000 0.858 190 N CB -0.380 38.008 38.487 -0.165 0.000 0.989 190 N HN 0.244 nan 8.380 nan 0.000 0.426 191 S N 0.592 116.152 115.700 -0.233 0.000 2.345 191 S HA -0.009 4.461 4.470 -0.000 0.000 0.220 191 S C 1.900 176.416 174.600 -0.140 0.000 1.031 191 S CA 0.719 58.838 58.200 -0.135 0.000 0.996 191 S CB -0.450 62.680 63.200 -0.116 0.000 0.882 191 S HN 0.367 nan 8.310 nan 0.000 0.445 192 L N 1.349 122.386 121.223 -0.310 0.000 2.012 192 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 192 L C 2.422 179.096 176.870 -0.327 0.000 1.073 192 L CA 2.320 56.838 54.840 -0.537 0.000 0.748 192 L CB -0.556 41.134 42.059 -0.616 0.000 0.891 192 L HN 0.454 nan 8.230 nan 0.000 0.431 193 E N -0.412 119.526 120.200 -0.438 0.000 2.401 193 E HA -0.111 4.239 4.350 -0.000 0.000 0.199 193 E C 1.171 177.736 176.600 -0.057 0.000 1.023 193 E CA 0.732 56.875 56.400 -0.429 0.000 0.859 193 E CB -0.068 29.255 29.700 -0.628 0.000 0.780 193 E HN 0.749 nan 8.360 nan 0.000 0.523 194 G N -0.373 108.411 108.800 -0.025 0.000 2.148 194 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.203 194 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.203 194 G C -0.022 174.890 174.900 0.020 0.000 0.993 194 G CA 0.196 45.327 45.100 0.053 0.000 0.661 194 G HN 0.162 nan 8.290 nan 0.000 0.518 195 L N -0.819 120.390 121.223 -0.024 0.000 2.299 195 L HA 0.720 5.060 4.340 -0.000 0.000 0.268 195 L C 1.156 178.011 176.870 -0.025 0.000 1.012 195 L CA -1.528 53.297 54.840 -0.025 0.000 0.816 195 L CB 0.621 42.651 42.059 -0.048 0.000 1.355 195 L HN -0.019 nan 8.230 nan 0.000 0.457 196 R N 0.304 120.791 120.500 -0.022 0.000 2.590 196 R HA 0.237 4.577 4.340 -0.000 0.000 0.274 196 R C 0.178 176.457 176.300 -0.034 0.000 1.061 196 R CA -0.159 55.929 56.100 -0.020 0.000 1.081 196 R CB 0.529 30.819 30.300 -0.017 0.000 0.984 196 R HN 0.732 nan 8.270 nan 0.000 0.448 197 A N 3.791 126.592 122.820 -0.031 0.000 2.711 197 A HA -0.007 4.313 4.320 -0.000 0.000 0.242 197 A C -0.241 177.316 177.584 -0.044 0.000 1.607 197 A CA -0.046 51.961 52.037 -0.050 0.000 1.370 197 A CB -1.039 17.940 19.000 -0.035 0.000 0.934 197 A HN 0.765 nan 8.150 nan 0.000 0.628 198 N N 1.852 120.532 118.700 -0.032 0.000 2.518 198 N HA 0.346 5.086 4.740 -0.000 0.000 0.283 198 N C -2.651 172.855 175.510 -0.007 0.000 1.119 198 N CA -1.374 51.677 53.050 0.003 0.000 0.983 198 N CB 1.185 39.688 38.487 0.027 0.000 1.139 198 N HN 0.267 nan 8.380 nan 0.000 0.465 199 P HA 0.115 nan 4.420 nan 0.000 0.274 199 P C -0.795 176.492 177.300 -0.021 0.000 1.237 199 P CA 0.019 63.072 63.100 -0.077 0.000 0.793 199 P CB 1.109 32.713 31.700 -0.160 0.000 0.977 200 R N 0.381 120.803 120.500 -0.130 0.000 2.607 200 R HA 0.485 4.825 4.340 -0.000 0.000 0.261 200 R C -0.130 176.094 176.300 -0.126 0.000 1.051 200 R CA -1.246 54.823 56.100 -0.051 0.000 1.110 200 R CB 0.131 30.372 30.300 -0.098 0.000 1.158 200 R HN 0.322 nan 8.270 nan 0.000 0.543 201 L N 1.988 123.254 121.223 0.072 0.000 2.500 201 L HA 0.020 4.360 4.340 -0.000 0.000 0.272 201 L C 0.574 177.325 176.870 -0.198 0.000 1.149 201 L CA 0.926 55.796 54.840 0.051 0.000 0.897 201 L CB 0.304 42.416 42.059 0.087 0.000 1.178 201 L HN 0.521 nan 8.230 nan 0.000 0.473 202 K N 4.758 124.950 120.400 -0.347 0.000 2.426 202 K HA 0.092 4.412 4.320 -0.000 0.000 0.193 202 K C -0.979 175.110 176.600 -0.850 0.000 1.028 202 K CA 0.058 55.970 56.287 -0.624 0.000 1.047 202 K CB -0.263 31.853 32.500 -0.641 0.000 0.821 202 K HN 0.541 nan 8.250 nan 0.000 0.513 203 P HA -0.154 nan 4.420 nan 0.000 0.216 203 P C -2.105 175.028 177.300 -0.279 0.000 1.154 203 P CA 1.236 64.154 63.100 -0.304 0.000 0.865 203 P CB -0.728 30.896 31.700 -0.126 0.000 0.789 204 P HA 0.198 nan 4.420 nan 0.000 0.270 204 P C -0.524 176.677 177.300 -0.165 0.000 1.551 204 P CA -0.576 62.445 63.100 -0.132 0.000 1.049 204 P CB 0.016 31.671 31.700 -0.075 0.000 1.397 205 F N 5.199 125.107 119.950 -0.070 0.000 2.539 205 F HA 0.083 4.610 4.527 -0.000 0.000 0.340 205 F C -0.302 175.452 175.800 -0.077 0.000 1.185 205 F CA -1.244 56.700 58.000 -0.092 0.000 1.333 205 F CB -0.071 38.855 39.000 -0.124 0.000 1.152 205 F HN 0.278 nan 8.300 nan 0.000 0.602 206 P HA -0.176 nan 4.420 nan 0.000 0.217 206 P C 1.093 178.432 177.300 0.065 0.000 1.151 206 P CA 1.931 65.064 63.100 0.055 0.000 0.828 206 P CB -0.163 31.558 31.700 0.035 0.000 0.788 207 A N 0.110 122.981 122.820 0.085 0.000 1.978 207 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 207 A C 2.006 179.609 177.584 0.032 0.000 1.170 207 A CA 1.853 53.924 52.037 0.057 0.000 0.636 207 A CB -1.065 17.969 19.000 0.057 0.000 0.810 207 A HN 0.254 nan 8.150 nan 0.000 0.448 208 Q N -1.808 118.025 119.800 0.055 0.000 2.281 208 Q HA 0.338 4.678 4.340 -0.000 0.000 0.215 208 Q C 0.097 176.123 176.000 0.042 0.000 0.867 208 Q CA 0.579 56.405 55.803 0.039 0.000 0.940 208 Q CB 0.972 29.742 28.738 0.052 0.000 1.111 208 Q HN 0.311 nan 8.270 nan 0.000 0.513 209 S N -0.231 115.495 115.700 0.044 0.000 2.417 209 S HA 0.551 5.021 4.470 -0.000 0.000 0.189 209 S C -0.340 174.264 174.600 0.007 0.000 1.005 209 S CA -0.313 57.908 58.200 0.035 0.000 1.116 209 S CB -0.059 63.157 63.200 0.027 0.000 1.343 209 S HN 0.373 nan 8.310 nan 0.000 0.406 210 G N 2.092 110.899 108.800 0.011 0.000 3.345 210 G HA2 0.447 4.407 3.960 -0.000 0.000 0.202 210 G HA3 0.447 4.407 3.960 -0.000 0.000 0.202 210 G C -0.333 174.496 174.900 -0.119 0.000 1.740 210 G CA -0.443 44.626 45.100 -0.051 0.000 0.806 210 G HN 0.491 nan 8.290 nan 0.000 0.718 211 L N 1.758 122.869 121.223 -0.186 0.000 2.698 211 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 211 L C 0.147 176.910 176.870 -0.178 0.000 1.154 211 L CA -0.088 54.469 54.840 -0.472 0.000 0.964 211 L CB -1.394 40.249 42.059 -0.694 0.000 1.272 211 L HN 0.560 nan 8.230 nan 0.000 0.483 212 W N 4.783 125.992 121.300 -0.150 0.000 5.271 212 W HA -0.254 4.406 4.660 -0.000 0.000 0.364 212 W C 1.290 177.817 176.519 0.013 0.000 1.342 212 W CA 0.802 58.108 57.345 -0.065 0.000 0.899 212 W CB -2.114 27.309 29.460 -0.061 0.000 2.450 212 W HN 0.941 nan 8.180 nan 0.000 1.508 213 G N -1.200 107.684 108.800 0.140 0.000 2.217 213 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.246 213 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.246 213 G C 0.498 175.488 174.900 0.149 0.000 0.990 213 G CA 0.574 45.747 45.100 0.122 0.000 0.627 213 G HN 0.100 nan 8.290 nan 0.000 0.522 214 K N 0.999 121.539 120.400 0.233 0.000 2.118 214 K HA 0.469 4.789 4.320 -0.000 0.000 0.267 214 K C -2.696 174.021 176.600 0.195 0.000 0.991 214 K CA -2.330 54.117 56.287 0.267 0.000 0.916 214 K CB 1.003 33.785 32.500 0.469 0.000 1.041 214 K HN -0.019 nan 8.250 nan 0.000 0.455 215 P HA -0.046 nan 4.420 nan 0.000 0.256 215 P C -0.269 177.034 177.300 0.005 0.000 1.189 215 P CA 0.526 63.597 63.100 -0.048 0.000 0.808 215 P CB 0.053 31.571 31.700 -0.304 0.000 0.793 216 T N 0.267 114.865 114.554 0.073 0.000 2.930 216 T HA 0.706 5.056 4.350 -0.000 0.000 0.290 216 T C -0.581 174.169 174.700 0.084 0.000 1.052 216 T CA -0.669 61.510 62.100 0.131 0.000 1.017 216 T CB 1.854 70.825 68.868 0.172 0.000 1.137 216 T HN 0.112 nan 8.240 nan 0.000 0.511 217 T N 0.956 115.572 114.554 0.103 0.000 2.900 217 T HA 0.684 5.034 4.350 -0.000 0.000 0.295 217 T C -1.255 173.514 174.700 0.115 0.000 1.044 217 T CA -0.799 61.363 62.100 0.102 0.000 0.995 217 T CB 0.678 69.599 68.868 0.088 0.000 1.072 217 T HN 0.652 nan 8.240 nan 0.000 0.473 218 I N 3.714 124.356 120.570 0.120 0.000 2.447 218 I HA 0.496 4.666 4.170 -0.000 0.000 0.287 218 I C -0.632 175.578 176.117 0.155 0.000 1.023 218 I CA -0.904 60.463 61.300 0.112 0.000 1.083 218 I CB 2.065 40.091 38.000 0.044 0.000 1.245 218 I HN 0.515 nan 8.210 nan 0.000 0.434 219 N N 3.777 122.586 118.700 0.181 0.000 2.262 219 N HA 0.299 5.039 4.740 -0.000 0.000 0.295 219 N C -0.924 174.687 175.510 0.168 0.000 1.161 219 N CA -0.872 52.303 53.050 0.208 0.000 0.767 219 N CB 1.794 40.470 38.487 0.315 0.000 1.499 219 N HN 0.569 nan 8.380 nan 0.000 0.476 220 N N 0.615 119.406 118.700 0.153 0.000 2.513 220 N HA 0.098 4.838 4.740 -0.000 0.000 0.274 220 N C 1.011 176.608 175.510 0.146 0.000 1.189 220 N CA -0.262 52.867 53.050 0.131 0.000 0.975 220 N CB 1.042 39.596 38.487 0.113 0.000 1.157 220 N HN 0.200 nan 8.380 nan 0.000 0.465 221 V N 2.909 122.906 119.914 0.138 0.000 2.236 221 V HA -0.296 3.824 4.120 -0.000 0.000 0.255 221 V C 2.426 178.607 176.094 0.145 0.000 1.068 221 V CA 2.177 64.562 62.300 0.143 0.000 1.044 221 V CB -0.763 31.145 31.823 0.141 0.000 0.653 221 V HN 0.799 nan 8.190 nan 0.000 0.448 222 E N -0.741 119.540 120.200 0.135 0.000 2.085 222 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 222 E C 2.218 178.900 176.600 0.137 0.000 0.994 222 E CA 1.890 58.368 56.400 0.130 0.000 0.801 222 E CB -0.124 29.632 29.700 0.094 0.000 0.743 222 E HN 0.722 nan 8.360 nan 0.000 0.453 223 T N 1.457 116.096 114.554 0.142 0.000 2.674 223 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 223 T C 1.940 176.742 174.700 0.171 0.000 1.039 223 T CA 1.105 63.294 62.100 0.149 0.000 1.150 223 T CB -0.219 68.749 68.868 0.166 0.000 0.864 223 T HN 0.159 nan 8.240 nan 0.000 0.427 224 L N 0.606 121.950 121.223 0.202 0.000 2.141 224 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 224 L C 2.963 179.941 176.870 0.179 0.000 1.094 224 L CA 0.981 55.957 54.840 0.226 0.000 0.763 224 L CB -0.581 41.610 42.059 0.221 0.000 0.908 224 L HN 0.259 nan 8.230 nan 0.000 0.437 225 A N -1.103 121.810 122.820 0.154 0.000 1.968 225 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 225 A C 2.448 180.111 177.584 0.133 0.000 1.169 225 A CA 1.555 53.674 52.037 0.137 0.000 0.638 225 A CB -0.378 18.705 19.000 0.138 0.000 0.812 225 A HN 0.311 nan 8.150 nan 0.000 0.446 226 S N -0.396 115.382 115.700 0.130 0.000 2.474 226 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 226 S C 1.681 176.295 174.600 0.024 0.000 0.997 226 S CA 1.110 59.374 58.200 0.107 0.000 0.949 226 S CB -0.228 63.041 63.200 0.114 0.000 0.766 226 S HN 0.356 nan 8.310 nan 0.000 0.517 227 V N 0.870 120.821 119.914 0.063 0.000 2.626 227 V HA -0.081 4.039 4.120 -0.000 0.000 0.252 227 V C 2.157 178.287 176.094 0.060 0.000 1.067 227 V CA 1.010 63.347 62.300 0.063 0.000 1.081 227 V CB -0.554 31.397 31.823 0.214 0.000 0.686 227 V HN 0.327 nan 8.190 nan 0.000 0.468 228 V N 1.113 121.073 119.914 0.078 0.000 2.244 228 V HA -0.117 4.003 4.120 -0.000 0.000 0.244 228 V C 0.309 176.418 176.094 0.026 0.000 1.042 228 V CA 2.621 64.960 62.300 0.064 0.000 1.006 228 V CB -1.506 30.370 31.823 0.089 0.000 0.641 228 V HN 0.525 nan 8.190 nan 0.000 0.446 229 P HA -0.110 nan 4.420 nan 0.000 0.221 229 P C 1.816 179.124 177.300 0.014 0.000 1.150 229 P CA 1.482 64.574 63.100 -0.013 0.000 0.800 229 P CB 0.004 31.743 31.700 0.066 0.000 0.787 230 I N -1.056 119.525 120.570 0.019 0.000 2.315 230 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 230 I C 2.259 178.377 176.117 0.001 0.000 1.117 230 I CA 1.246 62.534 61.300 -0.020 0.000 1.404 230 I CB -0.436 37.413 38.000 -0.252 0.000 1.071 230 I HN -0.106 nan 8.210 nan 0.000 0.419 231 M N -0.298 119.299 119.600 -0.004 0.000 2.419 231 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 231 M C 1.886 178.175 176.300 -0.018 0.000 1.082 231 M CA 1.222 56.524 55.300 0.002 0.000 1.119 231 M CB -1.011 31.599 32.600 0.017 0.000 1.398 231 M HN 0.238 nan 8.290 nan 0.000 0.453 232 E N 1.021 121.197 120.200 -0.041 0.000 2.022 232 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 232 E C 0.329 176.873 176.600 -0.094 0.000 0.969 232 E CA 0.184 56.537 56.400 -0.079 0.000 0.834 232 E CB 0.261 29.891 29.700 -0.116 0.000 0.798 232 E HN 0.363 nan 8.360 nan 0.000 0.467 233 R N 0.997 121.399 120.500 -0.162 0.000 2.216 233 R HA 0.382 4.722 4.340 -0.000 0.000 0.332 233 R C 0.320 176.654 176.300 0.057 0.000 1.056 233 R CA -0.094 55.919 56.100 -0.145 0.000 0.901 233 R CB 0.723 30.756 30.300 -0.445 0.000 1.039 233 R HN 0.172 nan 8.270 nan 0.000 0.456 234 G N 2.080 110.933 108.800 0.089 0.000 2.752 234 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.226 234 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.226 234 G C 1.116 176.149 174.900 0.221 0.000 1.185 234 G CA 0.153 45.332 45.100 0.131 0.000 0.854 234 G HN 0.839 nan 8.290 nan 0.000 0.540 235 A N 0.590 123.502 122.820 0.153 0.000 2.032 235 A HA -0.133 4.187 4.320 -0.000 0.000 0.221 235 A C 2.017 179.738 177.584 0.227 0.000 1.165 235 A CA 2.205 54.346 52.037 0.174 0.000 0.645 235 A CB -0.238 18.816 19.000 0.089 0.000 0.807 235 A HN 0.706 nan 8.150 nan 0.000 0.453 236 D N -1.761 118.751 120.400 0.187 0.000 2.178 236 D HA -0.156 4.484 4.640 -0.000 0.000 0.202 236 D C 1.576 177.987 176.300 0.184 0.000 0.974 236 D CA 1.232 55.322 54.000 0.150 0.000 0.841 236 D CB -0.297 40.573 40.800 0.116 0.000 0.953 236 D HN 0.845 nan 8.370 nan 0.000 0.478 237 W N 1.089 122.448 121.300 0.098 0.000 2.381 237 W HA -0.181 4.479 4.660 -0.000 0.000 0.301 237 W C 2.006 178.612 176.519 0.145 0.000 1.205 237 W CA 0.723 58.129 57.345 0.101 0.000 1.285 237 W CB -0.593 28.922 29.460 0.093 0.000 1.133 237 W HN -0.164 nan 8.180 nan 0.000 0.521 238 F N 1.522 121.484 119.950 0.020 0.000 2.095 238 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 238 F C 2.361 178.008 175.800 -0.257 0.000 1.104 238 F CA 2.823 60.695 58.000 -0.213 0.000 1.232 238 F CB -1.071 37.961 39.000 0.053 0.000 0.987 238 F HN -0.058 nan 8.300 nan 0.000 0.475 239 A N -0.770 122.024 122.820 -0.043 0.000 2.067 239 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 239 A C 2.024 179.499 177.584 -0.182 0.000 1.158 239 A CA 1.199 53.167 52.037 -0.115 0.000 0.661 239 A CB -0.918 18.085 19.000 0.005 0.000 0.801 239 A HN 0.586 nan 8.150 nan 0.000 0.452 240 Q N -1.189 118.491 119.800 -0.201 0.000 2.491 240 Q HA 0.206 4.546 4.340 -0.000 0.000 0.214 240 Q C -0.019 175.829 176.000 -0.254 0.000 0.970 240 Q CA 0.104 55.796 55.803 -0.186 0.000 0.960 240 Q CB -0.220 28.434 28.738 -0.141 0.000 0.996 240 Q HN 0.643 nan 8.270 nan 0.000 0.524 241 M N -0.335 119.059 119.600 -0.344 0.000 2.204 241 M HA 0.480 4.960 4.480 -0.000 0.000 0.293 241 M C -0.542 175.544 176.300 -0.356 0.000 0.994 241 M CA 0.010 55.087 55.300 -0.372 0.000 0.925 241 M CB 1.960 34.245 32.600 -0.524 0.000 1.577 241 M HN 0.240 nan 8.290 nan 0.000 0.439 242 G N 1.873 110.506 108.800 -0.279 0.000 2.396 242 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.254 242 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.254 242 G C -0.758 174.033 174.900 -0.182 0.000 1.248 242 G CA -0.528 44.422 45.100 -0.250 0.000 1.033 242 G HN 0.676 nan 8.290 nan 0.000 0.502 243 T N -0.635 113.829 114.554 -0.150 0.000 2.891 243 T HA 0.500 4.850 4.350 -0.000 0.000 0.294 243 T C 1.481 176.150 174.700 -0.052 0.000 1.065 243 T CA 0.404 62.456 62.100 -0.081 0.000 0.936 243 T CB 1.318 70.171 68.868 -0.024 0.000 1.415 243 T HN 0.713 nan 8.240 nan 0.000 0.572 244 E N -0.397 119.802 120.200 -0.001 0.000 2.274 244 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 244 E C 1.444 178.038 176.600 -0.010 0.000 0.996 244 E CA 0.966 57.362 56.400 -0.008 0.000 0.840 244 E CB 0.135 29.840 29.700 0.008 0.000 0.772 244 E HN 0.486 nan 8.360 nan 0.000 0.491 245 Q N -0.958 118.845 119.800 0.005 0.000 2.140 245 Q HA 0.194 4.534 4.340 -0.000 0.000 0.227 245 Q C -0.525 175.485 176.000 0.017 0.000 0.798 245 Q CA -0.112 55.700 55.803 0.014 0.000 0.987 245 Q CB 1.642 30.400 28.738 0.034 0.000 1.161 245 Q HN -0.061 nan 8.270 nan 0.000 0.480 246 S N 1.673 117.352 115.700 -0.035 0.000 2.252 246 S HA 0.286 4.756 4.470 -0.000 0.000 0.180 246 S C -0.536 173.942 174.600 -0.204 0.000 1.534 246 S CA -0.612 57.511 58.200 -0.128 0.000 1.141 246 S CB 0.351 63.445 63.200 -0.177 0.000 1.122 246 S HN 0.028 nan 8.310 nan 0.000 0.475 247 K N 1.825 122.110 120.400 -0.191 0.000 2.218 247 K HA 0.716 5.036 4.320 -0.000 0.000 0.276 247 K C 0.834 177.054 176.600 -0.634 0.000 1.022 247 K CA 0.053 56.139 56.287 -0.336 0.000 0.946 247 K CB 1.030 33.405 32.500 -0.208 0.000 1.000 247 K HN 0.729 nan 8.250 nan 0.000 0.468 248 G N 1.129 109.324 108.800 -1.009 0.000 2.422 248 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.607 248 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.607 248 G C -0.757 173.781 174.900 -0.603 0.000 1.270 248 G CA -0.572 43.648 45.100 -1.466 0.000 0.992 248 G HN 0.531 nan 8.290 nan 0.000 0.499 249 M N -0.286 119.140 119.600 -0.290 0.000 2.404 249 M HA 0.912 5.392 4.480 -0.000 0.000 0.338 249 M C -0.635 175.634 176.300 -0.052 0.000 1.150 249 M CA -0.843 54.423 55.300 -0.056 0.000 1.016 249 M CB 1.571 34.285 32.600 0.190 0.000 1.672 249 M HN 0.705 nan 8.290 nan 0.000 0.448 250 K N 2.868 123.191 120.400 -0.128 0.000 2.259 250 K HA 0.661 4.981 4.320 -0.000 0.000 0.249 250 K C -1.759 174.640 176.600 -0.336 0.000 0.942 250 K CA -0.549 55.534 56.287 -0.339 0.000 0.816 250 K CB 1.479 33.522 32.500 -0.761 0.000 1.155 250 K HN 0.763 nan 8.250 nan 0.000 0.428 251 L N 5.234 126.250 121.223 -0.346 0.000 2.268 251 L HA 0.328 4.668 4.340 -0.000 0.000 0.289 251 L C -0.933 175.692 176.870 -0.408 0.000 1.064 251 L CA 0.058 54.704 54.840 -0.323 0.000 0.824 251 L CB -0.357 41.518 42.059 -0.307 0.000 1.202 251 L HN 0.547 nan 8.230 nan 0.000 0.433 252 Y N 2.638 122.810 120.300 -0.214 0.000 2.320 252 Y HA 0.543 5.093 4.550 -0.000 0.000 0.324 252 Y C 0.547 176.341 175.900 -0.177 0.000 1.190 252 Y CA -0.516 57.468 58.100 -0.193 0.000 1.215 252 Y CB 1.080 39.416 38.460 -0.207 0.000 1.221 252 Y HN 0.508 nan 8.280 nan 0.000 0.486 253 Q N 3.872 123.639 119.800 -0.055 0.000 2.331 253 Q HA 0.553 4.893 4.340 -0.000 0.000 0.272 253 Q C -1.666 174.339 176.000 0.008 0.000 1.062 253 Q CA -0.792 54.921 55.803 -0.150 0.000 0.806 253 Q CB 2.964 31.210 28.738 -0.820 0.000 1.312 253 Q HN 0.884 nan 8.270 nan 0.000 0.431 254 I N 1.437 122.130 120.570 0.205 0.000 2.569 254 I HA 0.658 4.828 4.170 -0.000 0.000 0.296 254 I C -1.150 175.159 176.117 0.320 0.000 1.028 254 I CA -0.427 61.001 61.300 0.214 0.000 1.082 254 I CB 2.085 40.177 38.000 0.153 0.000 1.264 254 I HN 0.958 nan 8.210 nan 0.000 0.429 255 S N 4.325 120.176 115.700 0.251 0.000 2.651 255 S HA 1.011 5.481 4.470 -0.000 0.000 0.279 255 S C -0.230 174.443 174.600 0.122 0.000 1.148 255 S CA -0.213 58.123 58.200 0.228 0.000 0.837 255 S CB 1.356 64.739 63.200 0.304 0.000 1.138 255 S HN 1.583 nan 8.310 nan 0.000 0.478 256 G N 0.479 109.327 108.800 0.081 0.000 2.582 256 G HA2 0.036 3.996 3.960 -0.000 0.000 0.222 256 G HA3 0.036 3.996 3.960 -0.000 0.000 0.222 256 G C -3.329 171.585 174.900 0.023 0.000 1.311 256 G CA -0.743 44.379 45.100 0.037 0.000 0.915 256 G HN 0.750 nan 8.290 nan 0.000 0.528 257 P HA 0.450 nan 4.420 nan 0.000 0.241 257 P C -0.329 176.962 177.300 -0.016 0.000 1.760 257 P CA 0.144 63.239 63.100 -0.008 0.000 1.081 257 P CB 0.639 32.324 31.700 -0.025 0.000 1.975 258 V N 1.973 121.892 119.914 0.009 0.000 3.040 258 V HA 0.282 4.402 4.120 -0.000 0.000 0.312 258 V C 1.571 177.688 176.094 0.038 0.000 1.115 258 V CA -0.856 61.448 62.300 0.007 0.000 0.998 258 V CB 2.557 34.380 31.823 0.001 0.000 1.042 258 V HN 0.082 nan 8.190 nan 0.000 0.433 259 K N 2.565 122.989 120.400 0.040 0.000 2.009 259 K HA -0.012 4.308 4.320 -0.000 0.000 0.210 259 K C 0.712 177.361 176.600 0.081 0.000 1.049 259 K CA 1.824 58.145 56.287 0.057 0.000 0.929 259 K CB 0.053 32.589 32.500 0.060 0.000 0.714 259 K HN 0.690 nan 8.250 nan 0.000 0.440 260 R N 0.698 121.268 120.500 0.117 0.000 2.487 260 R HA 0.362 4.702 4.340 -0.000 0.000 0.288 260 R C -2.873 173.582 176.300 0.257 0.000 1.394 260 R CA -1.794 54.407 56.100 0.168 0.000 1.155 260 R CB 1.452 31.866 30.300 0.192 0.000 1.156 260 R HN -0.014 nan 8.270 nan 0.000 0.553 261 P HA 0.425 nan 4.420 nan 0.000 0.277 261 P C 0.257 177.755 177.300 0.329 0.000 1.276 261 P CA 0.374 63.643 63.100 0.283 0.000 0.788 261 P CB 0.932 32.743 31.700 0.185 0.000 1.114 262 G N -2.096 106.966 108.800 0.437 0.000 2.343 262 G HA2 0.035 3.995 3.960 -0.000 0.000 0.562 262 G HA3 0.035 3.995 3.960 -0.000 0.000 0.562 262 G C -1.245 173.833 174.900 0.297 0.000 1.269 262 G CA -0.534 44.800 45.100 0.390 0.000 1.011 262 G HN 0.428 nan 8.290 nan 0.000 0.498 263 V N 0.064 120.015 119.914 0.061 0.000 2.686 263 V HA 0.654 4.774 4.120 -0.000 0.000 0.295 263 V C -0.550 175.218 176.094 -0.543 0.000 1.057 263 V CA -0.089 62.112 62.300 -0.165 0.000 1.012 263 V CB 1.043 32.751 31.823 -0.193 0.000 1.006 263 V HN 0.693 nan 8.190 nan 0.000 0.477 264 Y N 1.195 121.383 120.300 -0.187 0.000 2.315 264 Y HA 0.335 4.885 4.550 -0.000 0.000 0.324 264 Y C 0.146 175.885 175.900 -0.268 0.000 1.062 264 Y CA -0.613 57.341 58.100 -0.243 0.000 1.159 264 Y CB 1.328 39.599 38.460 -0.315 0.000 1.145 264 Y HN 0.684 nan 8.280 nan 0.000 0.442 265 E N 4.171 124.288 120.200 -0.138 0.000 2.376 265 E HA 0.453 4.803 4.350 -0.000 0.000 0.266 265 E C -1.339 175.279 176.600 0.030 0.000 1.009 265 E CA 0.230 56.608 56.400 -0.037 0.000 0.902 265 E CB 0.583 30.313 29.700 0.050 0.000 0.972 265 E HN 0.644 nan 8.360 nan 0.000 0.439 266 L N 5.628 126.888 121.223 0.062 0.000 2.540 266 L HA 0.435 4.775 4.340 -0.000 0.000 0.256 266 L C -2.443 174.305 176.870 -0.202 0.000 1.001 266 L CA -2.210 52.518 54.840 -0.186 0.000 0.843 266 L CB 2.703 44.597 42.059 -0.274 0.000 1.436 266 L HN 0.532 nan 8.230 nan 0.000 0.410 267 P HA 0.127 nan 4.420 nan 0.000 0.282 267 P C -0.490 176.665 177.300 -0.241 0.000 1.262 267 P CA -0.443 62.397 63.100 -0.433 0.000 0.773 267 P CB 0.973 32.297 31.700 -0.627 0.000 0.879 268 M N 3.632 123.122 119.600 -0.184 0.000 2.274 268 M HA 0.153 4.633 4.480 -0.000 0.000 0.377 268 M C 1.338 177.524 176.300 -0.190 0.000 1.428 268 M CA 2.379 57.595 55.300 -0.141 0.000 0.907 268 M CB -1.100 31.343 32.600 -0.261 0.000 1.974 268 M HN 0.819 nan 8.290 nan 0.000 0.479 269 G N 1.643 110.339 108.800 -0.173 0.000 2.253 269 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.209 269 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.209 269 G C 0.301 175.040 174.900 -0.268 0.000 0.997 269 G CA 0.155 45.116 45.100 -0.232 0.000 0.640 269 G HN 1.048 nan 8.290 nan 0.000 0.496 270 T N 0.922 115.285 114.554 -0.319 0.000 2.906 270 T HA 0.436 4.786 4.350 -0.000 0.000 0.320 270 T C 1.002 175.512 174.700 -0.317 0.000 1.088 270 T CA 1.426 63.339 62.100 -0.312 0.000 1.120 270 T CB 0.916 69.572 68.868 -0.354 0.000 1.000 270 T HN 1.615 nan 8.240 nan 0.000 0.550 271 T N 2.035 116.477 114.554 -0.187 0.000 2.899 271 T HA 0.276 4.626 4.350 -0.000 0.000 0.295 271 T C 1.008 175.657 174.700 -0.085 0.000 1.033 271 T CA -0.658 61.393 62.100 -0.083 0.000 1.084 271 T CB 0.227 69.085 68.868 -0.016 0.000 0.979 271 T HN 0.531 nan 8.240 nan 0.000 0.532 272 F N 1.117 121.005 119.950 -0.103 0.000 2.161 272 F HA 0.012 4.539 4.527 -0.000 0.000 0.300 272 F C 2.840 178.630 175.800 -0.017 0.000 1.089 272 F CA 1.743 59.701 58.000 -0.070 0.000 1.282 272 F CB -0.409 38.578 39.000 -0.021 0.000 1.010 272 F HN 0.632 nan 8.300 nan 0.000 0.485 273 R N 0.640 121.266 120.500 0.210 0.000 2.083 273 R HA -0.245 4.095 4.340 -0.000 0.000 0.237 273 R C 2.255 178.674 176.300 0.199 0.000 1.137 273 R CA 2.055 58.294 56.100 0.231 0.000 0.951 273 R CB -0.484 29.907 30.300 0.153 0.000 0.851 273 R HN 0.409 nan 8.270 nan 0.000 0.434 274 E N 0.354 120.614 120.200 0.100 0.000 2.058 274 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 274 E C 2.113 178.825 176.600 0.187 0.000 0.997 274 E CA 1.492 57.952 56.400 0.100 0.000 0.801 274 E CB -0.169 29.587 29.700 0.093 0.000 0.746 274 E HN 0.423 nan 8.360 nan 0.000 0.450 275 L N 0.514 121.790 121.223 0.088 0.000 2.005 275 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 275 L C 2.386 179.247 176.870 -0.015 0.000 1.072 275 L CA 1.380 56.235 54.840 0.025 0.000 0.744 275 L CB -0.189 41.725 42.059 -0.242 0.000 0.895 275 L HN 0.235 nan 8.230 nan 0.000 0.433 276 I N -1.601 118.952 120.570 -0.030 0.000 2.454 276 I HA -0.296 3.874 4.170 -0.000 0.000 0.254 276 I C 1.608 177.554 176.117 -0.285 0.000 1.156 276 I CA 1.329 62.538 61.300 -0.151 0.000 1.433 276 I CB -0.233 37.664 38.000 -0.172 0.000 1.082 276 I HN 0.291 nan 8.210 nan 0.000 0.432 277 Y N 0.073 120.384 120.300 0.018 0.000 2.583 277 Y HA 0.054 4.604 4.550 -0.000 0.000 0.270 277 Y C 2.555 178.389 175.900 -0.110 0.000 1.113 277 Y CA 0.088 58.175 58.100 -0.022 0.000 1.307 277 Y CB -0.389 38.060 38.460 -0.017 0.000 1.369 277 Y HN -0.092 nan 8.280 nan 0.000 0.506 278 E N -0.092 120.080 120.200 -0.047 0.000 2.023 278 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 278 E C 1.861 178.154 176.600 -0.511 0.000 1.003 278 E CA 2.054 58.222 56.400 -0.388 0.000 0.809 278 E CB -0.885 28.396 29.700 -0.699 0.000 0.755 278 E HN 0.553 nan 8.360 nan 0.000 0.449 279 W N 0.924 122.124 121.300 -0.168 0.000 2.501 279 W HA 0.204 4.864 4.660 -0.000 0.000 0.309 279 W C 2.599 178.951 176.519 -0.278 0.000 1.165 279 W CA 0.551 57.722 57.345 -0.290 0.000 1.381 279 W CB -0.740 28.277 29.460 -0.738 0.000 1.142 279 W HN 0.044 nan 8.180 nan 0.000 0.509 280 A N 0.261 123.002 122.820 -0.133 0.000 2.168 280 A HA 0.325 4.645 4.320 -0.000 0.000 0.215 280 A C 1.868 179.474 177.584 0.037 0.000 1.152 280 A CA 1.291 53.309 52.037 -0.031 0.000 0.716 280 A CB -1.237 17.725 19.000 -0.063 0.000 0.794 280 A HN 0.761 nan 8.150 nan 0.000 0.465 281 G N -2.130 106.685 108.800 0.024 0.000 2.147 281 G HA2 0.239 4.199 3.960 -0.000 0.000 0.244 281 G HA3 0.239 4.199 3.960 -0.000 0.000 0.244 281 G C 1.298 176.248 174.900 0.083 0.000 1.005 281 G CA 0.492 45.627 45.100 0.059 0.000 0.713 281 G HN 2.359 nan 8.290 nan 0.000 0.515 282 G N -1.360 107.450 108.800 0.015 0.000 2.757 282 G HA2 0.179 4.139 3.960 -0.000 0.000 0.686 282 G HA3 0.179 4.139 3.960 -0.000 0.000 0.686 282 G C -1.473 173.405 174.900 -0.037 0.000 1.452 282 G CA 0.005 45.072 45.100 -0.054 0.000 0.922 282 G HN 0.799 nan 8.290 nan 0.000 0.588 283 P HA 0.326 nan 4.420 nan 0.000 0.271 283 P C 1.065 178.377 177.300 0.019 0.000 1.238 283 P CA -0.149 62.924 63.100 -0.044 0.000 0.794 283 P CB 0.299 31.957 31.700 -0.071 0.000 0.959 284 L N -1.947 119.279 121.223 0.005 0.000 2.781 284 L HA 0.289 4.629 4.340 -0.000 0.000 0.245 284 L C 1.044 177.924 176.870 0.017 0.000 1.118 284 L CA 0.352 55.205 54.840 0.021 0.000 0.918 284 L CB -0.088 41.982 42.059 0.018 0.000 1.246 284 L HN 0.259 nan 8.230 nan 0.000 0.526 285 E N 0.067 120.265 120.200 -0.003 0.000 0.000 285 E HA 0.507 4.857 4.350 -0.000 0.000 0.000 285 E C -2.441 174.153 176.600 -0.011 0.000 0.000 285 E CA -2.047 54.349 56.400 -0.007 0.000 0.000 285 E CB 1.026 30.711 29.700 -0.025 0.000 0.000 285 E HN -0.239 nan 8.360 nan 0.000 0.000 286 P HA 0.355 nan 4.420 nan 0.000 0.284 286 P C -0.669 176.576 177.300 -0.092 0.000 1.253 286 P CA -0.396 62.705 63.100 0.002 0.000 0.800 286 P CB 0.593 32.317 31.700 0.040 0.000 0.961 287 I N 2.150 122.583 120.570 -0.228 0.000 2.607 287 I HA 0.257 4.427 4.170 -0.000 0.000 0.305 287 I C 1.394 177.381 176.117 -0.217 0.000 0.995 287 I CA -0.173 60.837 61.300 -0.483 0.000 1.148 287 I CB 1.690 38.896 38.000 -1.323 0.000 1.323 287 I HN 0.471 nan 8.210 nan 0.000 0.461 288 Q N 3.933 123.673 119.800 -0.099 0.000 2.369 288 Q HA 0.712 5.052 4.340 -0.000 0.000 0.254 288 Q C -0.060 176.085 176.000 0.242 0.000 0.858 288 Q CA -0.136 55.750 55.803 0.137 0.000 0.961 288 Q CB 0.960 29.787 28.738 0.148 0.000 1.119 288 Q HN 0.573 nan 8.270 nan 0.000 0.538 289 A N 1.474 124.354 122.820 0.100 0.000 2.612 289 A HA 0.688 5.008 4.320 -0.000 0.000 0.293 289 A C -1.571 176.059 177.584 0.078 0.000 1.075 289 A CA -0.920 51.218 52.037 0.168 0.000 0.680 289 A CB 1.458 20.570 19.000 0.186 0.000 1.279 289 A HN 0.479 nan 8.150 nan 0.000 0.411 290 I N -0.502 120.144 120.570 0.126 0.000 2.534 290 I HA 0.626 4.796 4.170 -0.000 0.000 0.288 290 I C -1.219 174.979 176.117 0.135 0.000 1.077 290 I CA -0.814 60.559 61.300 0.121 0.000 1.051 290 I CB 1.672 39.780 38.000 0.180 0.000 1.234 290 I HN 0.507 nan 8.210 nan 0.000 0.425 291 I N 8.458 129.112 120.570 0.141 0.000 2.294 291 I HA 0.250 4.420 4.170 -0.000 0.000 0.295 291 I C -1.387 174.857 176.117 0.212 0.000 1.098 291 I CA -1.602 59.794 61.300 0.159 0.000 1.277 291 I CB 0.576 38.655 38.000 0.131 0.000 1.434 291 I HN 0.476 nan 8.210 nan 0.000 0.498 292 P HA -0.125 nan 4.420 nan 0.000 0.212 292 P C 1.114 178.588 177.300 0.290 0.000 1.180 292 P CA 1.362 64.707 63.100 0.408 0.000 0.906 292 P CB 0.372 32.313 31.700 0.402 0.000 0.782 293 G N -0.448 108.488 108.800 0.227 0.000 3.142 293 G HA2 0.355 4.315 3.960 -0.000 0.000 0.178 293 G HA3 0.355 4.315 3.960 -0.000 0.000 0.178 293 G C 0.972 175.961 174.900 0.149 0.000 1.941 293 G CA 0.523 45.730 45.100 0.178 0.000 0.902 293 G HN 0.423 nan 8.290 nan 0.000 0.517 294 G N -1.030 107.865 108.800 0.158 0.000 2.624 294 G HA2 0.305 4.265 3.960 -0.000 0.000 0.217 294 G HA3 0.305 4.265 3.960 -0.000 0.000 0.217 294 G C 1.514 176.513 174.900 0.166 0.000 1.506 294 G CA 1.125 46.321 45.100 0.161 0.000 1.072 294 G HN 0.821 nan 8.290 nan 0.000 0.568 295 S N -1.439 114.367 115.700 0.176 0.000 2.439 295 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 295 S C 2.033 176.799 174.600 0.277 0.000 1.029 295 S CA 1.334 59.632 58.200 0.163 0.000 0.946 295 S CB -0.272 62.953 63.200 0.042 0.000 0.797 295 S HN 0.305 nan 8.310 nan 0.000 0.504 296 S N 2.180 118.094 115.700 0.356 0.000 2.660 296 S HA 0.082 4.552 4.470 -0.000 0.000 0.228 296 S C 0.681 175.484 174.600 0.339 0.000 0.966 296 S CA 0.585 59.023 58.200 0.397 0.000 0.940 296 S CB -0.566 62.904 63.200 0.449 0.000 0.773 296 S HN 0.847 nan 8.310 nan 0.000 0.535 297 T N 0.567 115.275 114.554 0.256 0.000 2.859 297 T HA 0.500 4.850 4.350 -0.000 0.000 0.281 297 T C -3.328 171.484 174.700 0.187 0.000 1.005 297 T CA -2.835 59.379 62.100 0.191 0.000 1.025 297 T CB 1.383 70.348 68.868 0.163 0.000 0.977 297 T HN -0.213 nan 8.240 nan 0.000 0.458 298 P HA 0.235 nan 4.420 nan 0.000 0.267 298 P C -2.324 175.086 177.300 0.185 0.000 1.205 298 P CA -1.155 62.050 63.100 0.174 0.000 0.765 298 P CB -0.293 31.474 31.700 0.112 0.000 0.828 299 P HA 0.147 nan 4.420 nan 0.000 0.272 299 P C -0.688 176.755 177.300 0.238 0.000 1.230 299 P CA 0.318 63.548 63.100 0.216 0.000 0.788 299 P CB 0.846 32.678 31.700 0.221 0.000 0.949 300 L N 2.244 123.553 121.223 0.144 0.000 2.354 300 L HA 0.513 4.853 4.340 -0.000 0.000 0.264 300 L C -2.408 174.481 176.870 0.032 0.000 1.008 300 L CA -2.729 52.113 54.840 0.003 0.000 0.819 300 L CB 2.371 44.379 42.059 -0.086 0.000 1.339 300 L HN 0.154 nan 8.230 nan 0.000 0.420 301 P HA 0.077 nan 4.420 nan 0.000 0.276 301 P C -0.636 176.723 177.300 0.098 0.000 1.244 301 P CA -0.306 62.806 63.100 0.019 0.000 0.801 301 P CB 0.450 32.013 31.700 -0.229 0.000 1.006 302 F N 1.884 121.841 119.950 0.011 0.000 2.666 302 F HA 0.152 4.679 4.527 -0.000 0.000 0.362 302 F C 0.741 176.536 175.800 -0.008 0.000 1.190 302 F CA -0.076 57.926 58.000 0.004 0.000 1.328 302 F CB -1.106 37.921 39.000 0.044 0.000 1.682 302 F HN 0.122 nan 8.300 nan 0.000 0.623 303 T N -1.606 112.852 114.554 -0.161 0.000 2.912 303 T HA 0.240 4.590 4.350 -0.000 0.000 0.280 303 T C 1.300 175.849 174.700 -0.252 0.000 0.989 303 T CA -0.604 61.388 62.100 -0.180 0.000 0.995 303 T CB 1.344 70.137 68.868 -0.125 0.000 1.077 303 T HN 0.229 nan 8.240 nan 0.000 0.531 304 E N 0.670 120.759 120.200 -0.185 0.000 2.038 304 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 304 E C 1.839 178.358 176.600 -0.135 0.000 1.000 304 E CA 1.565 57.867 56.400 -0.163 0.000 0.803 304 E CB -0.415 29.218 29.700 -0.112 0.000 0.750 304 E HN 0.925 nan 8.360 nan 0.000 0.448 305 E N 0.466 120.600 120.200 -0.111 0.000 2.267 305 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 305 E C 1.920 178.457 176.600 -0.107 0.000 0.998 305 E CA 0.826 57.174 56.400 -0.088 0.000 0.830 305 E CB 0.264 29.921 29.700 -0.071 0.000 0.751 305 E HN 0.027 nan 8.360 nan 0.000 0.491 306 V N 0.574 120.391 119.914 -0.161 0.000 2.331 306 V HA -0.205 3.915 4.120 -0.000 0.000 0.242 306 V C 2.364 178.307 176.094 -0.251 0.000 1.034 306 V CA 1.103 63.261 62.300 -0.237 0.000 1.027 306 V CB -0.512 31.150 31.823 -0.268 0.000 0.667 306 V HN 0.295 nan 8.190 nan 0.000 0.457 307 L N 0.181 121.286 121.223 -0.197 0.000 2.129 307 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 307 L C 1.736 178.623 176.870 0.030 0.000 1.087 307 L CA 1.500 56.300 54.840 -0.067 0.000 0.757 307 L CB -0.499 41.489 42.059 -0.117 0.000 0.896 307 L HN 0.393 nan 8.230 nan 0.000 0.434 308 D N -1.029 119.360 120.400 -0.020 0.000 2.342 308 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 308 D C 0.407 176.724 176.300 0.029 0.000 1.101 308 D CA 0.235 54.238 54.000 0.005 0.000 0.837 308 D CB 0.268 41.053 40.800 -0.025 0.000 0.938 308 D HN 0.200 nan 8.370 nan 0.000 0.508 309 T N 2.010 116.603 114.554 0.066 0.000 2.889 309 T HA 0.308 4.658 4.350 -0.000 0.000 0.291 309 T C -2.497 172.316 174.700 0.189 0.000 0.995 309 T CA -1.419 60.749 62.100 0.113 0.000 1.092 309 T CB 1.748 70.654 68.868 0.065 0.000 0.954 309 T HN -0.103 nan 8.240 nan 0.000 0.506 310 P HA 0.229 nan 4.420 nan 0.000 0.282 310 P C -0.251 177.058 177.300 0.015 0.000 1.274 310 P CA -0.319 62.707 63.100 -0.123 0.000 0.770 310 P CB 0.201 31.571 31.700 -0.549 0.000 0.867 311 M N 2.787 122.329 119.600 -0.095 0.000 2.869 311 M HA 0.164 4.644 4.480 -0.000 0.000 0.299 311 M C 0.096 176.401 176.300 0.009 0.000 1.508 311 M CA 0.645 55.894 55.300 -0.086 0.000 1.551 311 M CB -0.906 31.410 32.600 -0.473 0.000 1.384 311 M HN 0.342 nan 8.290 nan 0.000 0.491 312 S N 0.466 116.223 115.700 0.095 0.000 2.651 312 S HA 0.470 4.940 4.470 -0.000 0.000 0.279 312 S C -0.362 174.364 174.600 0.211 0.000 1.148 312 S CA -0.977 57.255 58.200 0.054 0.000 0.837 312 S CB 0.980 64.211 63.200 0.052 0.000 1.138 312 S HN 0.472 nan 8.310 nan 0.000 0.478 313 Y N 1.976 122.318 120.300 0.071 0.000 2.550 313 Y HA 0.221 4.771 4.550 -0.000 0.000 0.351 313 Y C 1.555 177.479 175.900 0.040 0.000 1.160 313 Y CA -0.229 57.899 58.100 0.046 0.000 1.337 313 Y CB -1.351 37.120 38.460 0.017 0.000 1.196 313 Y HN 0.926 nan 8.280 nan 0.000 0.498 314 E N -3.654 116.676 120.200 0.217 0.000 2.895 314 E HA -0.020 4.330 4.350 -0.000 0.000 0.254 314 E C 0.938 177.563 176.600 0.042 0.000 1.139 314 E CA 0.039 56.498 56.400 0.098 0.000 1.832 314 E CB -0.309 29.440 29.700 0.081 0.000 2.683 314 E HN 0.294 nan 8.360 nan 0.000 1.040 315 H N 1.257 120.365 119.070 0.063 0.000 2.457 315 H HA 0.184 4.740 4.556 -0.000 0.000 0.294 315 H C 2.026 177.399 175.328 0.075 0.000 1.064 315 H CA 1.431 57.514 56.048 0.057 0.000 1.330 315 H CB 0.250 30.047 29.762 0.058 0.000 1.395 315 H HN 0.068 nan 8.280 nan 0.000 0.541 316 L N -0.257 121.099 121.223 0.222 0.000 2.162 316 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 316 L C 2.444 179.366 176.870 0.086 0.000 1.086 316 L CA 0.616 55.561 54.840 0.175 0.000 0.778 316 L CB -0.147 42.056 42.059 0.239 0.000 0.928 316 L HN 0.249 nan 8.230 nan 0.000 0.446 317 Q N 1.462 121.304 119.800 0.070 0.000 1.956 317 Q HA -0.206 4.134 4.340 -0.000 0.000 0.208 317 Q C 1.743 177.730 176.000 -0.021 0.000 0.998 317 Q CA 2.500 58.306 55.803 0.004 0.000 0.855 317 Q CB -0.530 28.208 28.738 0.001 0.000 0.928 317 Q HN 0.350 nan 8.270 nan 0.000 0.418 318 A N -0.682 122.121 122.820 -0.028 0.000 2.268 318 A HA 0.100 4.420 4.320 -0.000 0.000 0.221 318 A C 1.162 178.730 177.584 -0.026 0.000 1.287 318 A CA 0.648 52.660 52.037 -0.042 0.000 0.902 318 A CB -0.429 18.530 19.000 -0.069 0.000 0.877 318 A HN 0.283 nan 8.150 nan 0.000 0.487 319 K N -1.597 118.799 120.400 -0.006 0.000 2.469 319 K HA 0.367 4.687 4.320 -0.000 0.000 0.204 319 K C 1.063 177.672 176.600 0.015 0.000 1.047 319 K CA 0.789 57.078 56.287 0.004 0.000 1.072 319 K CB 0.338 32.846 32.500 0.013 0.000 0.863 319 K HN 0.564 nan 8.250 nan 0.000 0.530 320 G N -0.798 108.003 108.800 0.001 0.000 2.349 320 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.213 320 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.213 320 G C 0.616 175.498 174.900 -0.029 0.000 1.044 320 G CA 0.332 45.434 45.100 0.003 0.000 0.633 320 G HN 0.333 nan 8.290 nan 0.000 0.506 321 S N 0.132 115.829 115.700 -0.005 0.000 2.666 321 S HA 0.897 5.367 4.470 -0.000 0.000 0.230 321 S C 0.170 174.739 174.600 -0.051 0.000 1.146 321 S CA 1.033 59.224 58.200 -0.016 0.000 1.162 321 S CB 0.101 63.334 63.200 0.056 0.000 1.085 321 S HN 1.421 nan 8.310 nan 0.000 0.514 322 M N 0.840 120.449 119.600 0.015 0.000 2.624 322 M HA 0.349 4.829 4.480 -0.000 0.000 0.286 322 M C -2.014 174.359 176.300 0.122 0.000 1.095 322 M CA -0.486 54.828 55.300 0.023 0.000 0.865 322 M CB 1.228 33.768 32.600 -0.100 0.000 1.762 322 M HN 0.459 nan 8.290 nan 0.000 0.527 323 L N 2.896 124.233 121.223 0.190 0.000 2.268 323 L HA 0.600 4.940 4.340 -0.000 0.000 0.289 323 L C 0.724 177.731 176.870 0.229 0.000 1.064 323 L CA 0.262 55.264 54.840 0.269 0.000 0.824 323 L CB 0.959 43.252 42.059 0.390 0.000 1.202 323 L HN 1.033 nan 8.230 nan 0.000 0.433 324 G N 1.824 110.728 108.800 0.174 0.000 2.620 324 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.200 324 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.200 324 G C 0.879 175.861 174.900 0.138 0.000 1.710 324 G CA 0.785 45.971 45.100 0.143 0.000 0.919 324 G HN 0.601 nan 8.290 nan 0.000 0.455 325 T N -2.502 112.113 114.554 0.102 0.000 3.206 325 T HA 0.413 4.763 4.350 -0.000 0.000 0.253 325 T C 1.656 176.338 174.700 -0.030 0.000 1.042 325 T CA 0.926 63.053 62.100 0.045 0.000 0.931 325 T CB 0.211 69.105 68.868 0.044 0.000 1.029 325 T HN 1.685 nan 8.240 nan 0.000 0.564 326 G N 0.896 109.699 108.800 0.005 0.000 2.180 326 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.263 326 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.263 326 G C 0.492 175.400 174.900 0.013 0.000 0.989 326 G CA -0.219 44.865 45.100 -0.027 0.000 0.692 326 G HN 1.120 nan 8.290 nan 0.000 0.526 327 G N 0.097 108.899 108.800 0.003 0.000 2.977 327 G HA2 0.567 4.527 3.960 -0.000 0.000 0.306 327 G HA3 0.567 4.527 3.960 -0.000 0.000 0.306 327 G C 0.438 175.378 174.900 0.066 0.000 0.885 327 G CA 0.084 45.166 45.100 -0.030 0.000 1.649 327 G HN 0.808 nan 8.290 nan 0.000 0.514 328 V N 2.684 122.657 119.914 0.100 0.000 2.872 328 V HA 0.139 4.259 4.120 -0.000 0.000 0.307 328 V C 0.596 176.774 176.094 0.139 0.000 1.072 328 V CA 0.346 62.737 62.300 0.153 0.000 1.148 328 V CB 0.913 32.836 31.823 0.167 0.000 0.954 328 V HN 0.475 nan 8.190 nan 0.000 0.490 329 I N 4.842 125.493 120.570 0.134 0.000 2.478 329 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 329 I C -0.499 175.659 176.117 0.068 0.000 1.042 329 I CA -0.424 60.935 61.300 0.099 0.000 1.067 329 I CB 1.792 39.840 38.000 0.079 0.000 1.233 329 I HN 0.404 nan 8.210 nan 0.000 0.431 330 L N 6.797 128.037 121.223 0.029 0.000 2.350 330 L HA 0.548 4.888 4.340 -0.000 0.000 0.275 330 L C -0.467 176.363 176.870 -0.067 0.000 1.099 330 L CA -0.552 54.261 54.840 -0.044 0.000 0.808 330 L CB 1.348 43.342 42.059 -0.108 0.000 1.149 330 L HN 0.448 nan 8.230 nan 0.000 0.442 331 I N 4.110 124.618 120.570 -0.104 0.000 2.447 331 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 331 I C -2.256 173.787 176.117 -0.123 0.000 1.023 331 I CA -1.906 59.337 61.300 -0.095 0.000 1.083 331 I CB 2.447 40.398 38.000 -0.082 0.000 1.245 331 I HN 0.355 nan 8.210 nan 0.000 0.434 332 P HA 0.169 nan 4.420 nan 0.000 0.277 332 P C -0.081 177.188 177.300 -0.052 0.000 1.240 332 P CA -0.216 62.832 63.100 -0.086 0.000 0.798 332 P CB 1.094 32.760 31.700 -0.057 0.000 0.979 333 E N 0.931 121.115 120.200 -0.026 0.000 2.333 333 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 333 E C 1.848 178.453 176.600 0.008 0.000 1.007 333 E CA 0.618 57.024 56.400 0.010 0.000 0.845 333 E CB -0.125 29.599 29.700 0.039 0.000 0.766 333 E HN 0.409 nan 8.360 nan 0.000 0.507 334 R N 0.550 121.048 120.500 -0.003 0.000 2.307 334 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 334 R C -0.248 176.050 176.300 -0.004 0.000 1.000 334 R CA 0.317 56.419 56.100 0.002 0.000 1.023 334 R CB 0.468 30.769 30.300 0.002 0.000 0.908 334 R HN -0.104 nan 8.270 nan 0.000 0.473 335 V N 0.302 120.207 119.914 -0.016 0.000 2.540 335 V HA 0.171 4.291 4.120 -0.000 0.000 0.302 335 V C -0.392 175.684 176.094 -0.029 0.000 1.035 335 V CA -0.801 61.486 62.300 -0.023 0.000 0.873 335 V CB 1.738 33.539 31.823 -0.036 0.000 0.992 335 V HN 0.056 nan 8.190 nan 0.000 0.428 336 S N 4.665 120.353 115.700 -0.019 0.000 2.531 336 S HA 0.156 4.626 4.470 -0.000 0.000 0.279 336 S C 1.376 175.939 174.600 -0.062 0.000 1.305 336 S CA -0.482 57.702 58.200 -0.028 0.000 1.058 336 S CB 0.425 63.618 63.200 -0.012 0.000 0.899 336 S HN 0.667 nan 8.310 nan 0.000 0.493 337 M N 4.727 124.257 119.600 -0.117 0.000 2.195 337 M HA -0.111 4.369 4.480 -0.000 0.000 0.260 337 M C 1.876 178.119 176.300 -0.095 0.000 1.066 337 M CA 1.470 56.656 55.300 -0.191 0.000 1.089 337 M CB -1.181 31.175 32.600 -0.407 0.000 1.377 337 M HN 0.651 nan 8.290 nan 0.000 0.411 338 V N 0.125 119.944 119.914 -0.158 0.000 2.295 338 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 338 V C 2.092 178.256 176.094 0.118 0.000 1.049 338 V CA 2.148 64.344 62.300 -0.174 0.000 1.024 338 V CB -0.784 30.798 31.823 -0.403 0.000 0.648 338 V HN 0.355 nan 8.190 nan 0.000 0.447 339 D N 0.255 120.719 120.400 0.107 0.000 2.172 339 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 339 D C 2.081 178.433 176.300 0.086 0.000 0.999 339 D CA 1.763 55.860 54.000 0.162 0.000 0.856 339 D CB -0.107 40.728 40.800 0.058 0.000 0.934 339 D HN 0.411 nan 8.370 nan 0.000 0.453 340 A N -0.136 122.699 122.820 0.025 0.000 1.873 340 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 340 A C 2.132 179.718 177.584 0.002 0.000 1.186 340 A CA 1.722 53.753 52.037 -0.010 0.000 0.616 340 A CB -0.378 18.599 19.000 -0.039 0.000 0.823 340 A HN 0.189 nan 8.150 nan 0.000 0.442 341 M N -2.039 117.577 119.600 0.027 0.000 2.156 341 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 341 M C 1.982 178.018 176.300 -0.441 0.000 1.067 341 M CA 0.319 55.567 55.300 -0.088 0.000 1.131 341 M CB -1.885 30.794 32.600 0.132 0.000 1.368 341 M HN 0.743 nan 8.290 nan 0.000 0.416 342 W N 2.230 123.161 121.300 -0.615 0.000 2.277 342 W HA -0.380 4.280 4.660 -0.000 0.000 0.327 342 W C 2.415 178.745 176.519 -0.315 0.000 1.284 342 W CA 1.708 58.768 57.345 -0.476 0.000 1.277 342 W CB -0.267 29.163 29.460 -0.051 0.000 1.141 342 W HN 0.363 nan 8.180 nan 0.000 0.482 343 N N 0.355 119.085 118.700 0.051 0.000 2.051 343 N HA -0.203 4.537 4.740 -0.000 0.000 0.192 343 N C 1.929 177.436 175.510 -0.004 0.000 1.049 343 N CA 2.039 55.047 53.050 -0.070 0.000 0.845 343 N CB -0.849 37.561 38.487 -0.129 0.000 1.031 343 N HN 0.235 nan 8.380 nan 0.000 0.425 344 L N 0.810 122.031 121.223 -0.003 0.000 2.021 344 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 344 L C 2.681 179.714 176.870 0.273 0.000 1.074 344 L CA 2.257 57.151 54.840 0.090 0.000 0.760 344 L CB -1.255 40.890 42.059 0.142 0.000 0.889 344 L HN 0.463 nan 8.230 nan 0.000 0.433 345 T N -1.979 112.664 114.554 0.147 0.000 2.777 345 T HA -0.232 4.117 4.350 -0.000 0.000 0.266 345 T C 1.870 176.703 174.700 0.220 0.000 1.040 345 T CA 1.059 63.281 62.100 0.204 0.000 1.141 345 T CB -0.505 68.340 68.868 -0.039 0.000 0.868 345 T HN 0.436 nan 8.240 nan 0.000 0.444 346 R N 0.156 120.771 120.500 0.191 0.000 2.159 346 R HA -0.074 4.266 4.340 -0.000 0.000 0.237 346 R C 2.147 178.533 176.300 0.143 0.000 1.131 346 R CA 1.386 57.611 56.100 0.208 0.000 0.982 346 R CB -0.966 29.469 30.300 0.226 0.000 0.868 346 R HN 0.454 nan 8.270 nan 0.000 0.453 347 F N 1.299 121.219 119.950 -0.050 0.000 2.031 347 F HA -0.172 4.355 4.527 -0.000 0.000 0.295 347 F C 1.584 177.284 175.800 -0.167 0.000 1.133 347 F CA 1.361 59.250 58.000 -0.185 0.000 1.188 347 F CB -0.670 38.113 39.000 -0.362 0.000 0.974 347 F HN -0.110 nan 8.300 nan 0.000 0.473 348 Y N 0.720 120.906 120.300 -0.191 0.000 2.241 348 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 348 Y C 2.628 178.407 175.900 -0.202 0.000 1.166 348 Y CA 1.341 59.244 58.100 -0.329 0.000 1.203 348 Y CB -1.353 37.044 38.460 -0.106 0.000 0.977 348 Y HN 0.250 nan 8.280 nan 0.000 0.529 349 A N -0.621 122.244 122.820 0.075 0.000 1.898 349 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 349 A C 2.185 179.781 177.584 0.020 0.000 1.181 349 A CA 1.848 53.927 52.037 0.070 0.000 0.620 349 A CB -0.968 18.107 19.000 0.124 0.000 0.819 349 A HN 0.603 nan 8.150 nan 0.000 0.442 350 H N -0.414 118.591 119.070 -0.107 0.000 2.428 350 H HA 0.006 4.562 4.556 -0.000 0.000 0.296 350 H C 0.965 176.181 175.328 -0.187 0.000 1.062 350 H CA 1.547 57.521 56.048 -0.123 0.000 1.350 350 H CB 0.078 29.773 29.762 -0.112 0.000 1.403 350 H HN 0.364 nan 8.280 nan 0.000 0.533 351 E N 0.947 121.038 120.200 -0.181 0.000 2.479 351 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 351 E C 0.659 177.182 176.600 -0.128 0.000 1.049 351 E CA -0.043 56.216 56.400 -0.235 0.000 0.870 351 E CB 0.126 29.436 29.700 -0.650 0.000 0.944 351 E HN 0.225 nan 8.360 nan 0.000 0.492 352 S N 0.243 115.886 115.700 -0.095 0.000 2.585 352 S HA 0.012 4.482 4.470 -0.000 0.000 0.273 352 S C 1.627 176.206 174.600 -0.035 0.000 1.339 352 S CA -0.043 58.139 58.200 -0.030 0.000 1.028 352 S CB 0.929 64.121 63.200 -0.014 0.000 0.906 352 S HN 0.397 nan 8.310 nan 0.000 0.528 353 C N 2.080 121.378 119.300 -0.003 0.000 2.504 353 C HA 0.577 5.037 4.460 -0.000 0.000 0.279 353 C C 1.674 176.655 174.990 -0.015 0.000 1.358 353 C CA 0.374 59.387 59.018 -0.008 0.000 1.747 353 C CB -1.367 26.382 27.740 0.014 0.000 2.037 353 C HN 1.688 nan 8.230 nan 0.000 0.503 354 G N 1.018 109.814 108.800 -0.008 0.000 2.167 354 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.194 354 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.194 354 G C 0.511 175.399 174.900 -0.020 0.000 1.027 354 G CA 0.455 45.545 45.100 -0.017 0.000 0.717 354 G HN 0.677 nan 8.290 nan 0.000 0.501 355 K N -1.055 119.339 120.400 -0.010 0.000 2.214 355 K HA 0.254 4.574 4.320 -0.000 0.000 0.201 355 K C 1.119 177.680 176.600 -0.065 0.000 1.049 355 K CA 0.858 57.120 56.287 -0.042 0.000 0.978 355 K CB 0.176 32.668 32.500 -0.014 0.000 0.842 355 K HN 0.432 nan 8.250 nan 0.000 0.474 356 C N 1.418 120.704 119.300 -0.024 0.000 2.452 356 C HA 0.191 4.651 4.460 -0.000 0.000 0.379 356 C C 1.775 176.753 174.990 -0.021 0.000 1.275 356 C CA -0.742 58.262 59.018 -0.024 0.000 2.056 356 C CB 1.189 28.939 27.740 0.017 0.000 2.506 356 C HN 0.512 nan 8.230 nan 0.000 0.560 357 T N 4.570 119.108 114.554 -0.027 0.000 2.652 357 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 357 T C -0.461 174.240 174.700 0.002 0.000 1.039 357 T CA 1.888 63.980 62.100 -0.013 0.000 1.153 357 T CB -1.148 67.710 68.868 -0.016 0.000 0.863 357 T HN 0.684 nan 8.240 nan 0.000 0.428 358 P HA -0.057 nan 4.420 nan 0.000 0.220 358 P C 1.655 178.956 177.300 0.002 0.000 1.144 358 P CA 0.942 64.041 63.100 -0.001 0.000 0.800 358 P CB -0.208 31.483 31.700 -0.014 0.000 0.772 359 C N -0.882 118.421 119.300 0.004 0.000 2.393 359 C HA 0.229 4.689 4.460 -0.000 0.000 0.332 359 C C 2.957 177.957 174.990 0.017 0.000 1.423 359 C CA 0.247 59.268 59.018 0.005 0.000 2.097 359 C CB -1.180 26.562 27.740 0.004 0.000 2.274 359 C HN 0.063 nan 8.230 nan 0.000 0.570 360 R N 0.721 121.228 120.500 0.010 0.000 2.094 360 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 360 R C 1.996 178.307 176.300 0.019 0.000 1.137 360 R CA 2.333 58.437 56.100 0.007 0.000 0.943 360 R CB -0.244 30.053 30.300 -0.006 0.000 0.850 360 R HN 0.612 nan 8.270 nan 0.000 0.433 361 E N -1.053 119.162 120.200 0.026 0.000 2.127 361 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 361 E C 1.959 178.614 176.600 0.091 0.000 0.964 361 E CA 0.852 57.278 56.400 0.043 0.000 0.832 361 E CB -0.450 29.271 29.700 0.033 0.000 0.790 361 E HN 0.519 nan 8.360 nan 0.000 0.465 362 G N 2.391 111.241 108.800 0.083 0.000 2.604 362 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 362 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 362 G C 1.802 176.772 174.900 0.116 0.000 1.265 362 G CA 2.309 47.470 45.100 0.102 0.000 0.804 362 G HN 0.265 nan 8.290 nan 0.000 0.579 363 V N -1.215 118.742 119.914 0.072 0.000 2.407 363 V HA 0.323 4.443 4.120 -0.000 0.000 0.245 363 V C 2.770 178.931 176.094 0.113 0.000 1.041 363 V CA 2.072 64.424 62.300 0.085 0.000 1.040 363 V CB -0.695 31.155 31.823 0.045 0.000 0.671 363 V HN 0.462 nan 8.190 nan 0.000 0.455 364 A N 0.064 122.935 122.820 0.086 0.000 2.208 364 A HA 0.499 4.819 4.320 -0.000 0.000 0.209 364 A C 1.994 179.627 177.584 0.083 0.000 1.161 364 A CA 1.087 53.172 52.037 0.080 0.000 0.782 364 A CB -0.634 18.392 19.000 0.043 0.000 0.816 364 A HN 0.715 nan 8.150 nan 0.000 0.477 365 G N -1.352 107.505 108.800 0.095 0.000 2.710 365 G HA2 0.257 4.217 3.960 -0.000 0.000 0.215 365 G HA3 0.257 4.217 3.960 -0.000 0.000 0.215 365 G C 1.142 176.104 174.900 0.104 0.000 1.345 365 G CA 0.444 45.586 45.100 0.070 0.000 0.812 365 G HN 0.192 nan 8.290 nan 0.000 0.606 366 F N 1.423 121.385 119.950 0.019 0.000 1.990 366 F HA 0.121 4.648 4.527 -0.000 0.000 0.294 366 F C 3.004 178.823 175.800 0.030 0.000 1.177 366 F CA 1.401 59.409 58.000 0.013 0.000 1.167 366 F CB -0.665 38.337 39.000 0.003 0.000 0.971 366 F HN -0.017 nan 8.300 nan 0.000 0.483 367 M N -0.263 119.541 119.600 0.339 0.000 2.609 367 M HA -0.349 4.131 4.480 -0.000 0.000 0.261 367 M C 2.320 178.799 176.300 0.298 0.000 1.061 367 M CA 2.712 58.159 55.300 0.246 0.000 1.068 367 M CB -1.305 31.417 32.600 0.204 0.000 1.258 367 M HN 0.277 nan 8.290 nan 0.000 0.471 368 V N 1.018 121.084 119.914 0.253 0.000 2.282 368 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 368 V C 1.994 178.143 176.094 0.091 0.000 1.057 368 V CA 2.449 64.883 62.300 0.223 0.000 1.032 368 V CB -0.697 31.261 31.823 0.224 0.000 0.645 368 V HN 0.495 nan 8.190 nan 0.000 0.447 369 N N 0.010 118.764 118.700 0.090 0.000 2.149 369 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 369 N C 1.814 177.294 175.510 -0.050 0.000 1.019 369 N CA 1.808 54.866 53.050 0.012 0.000 0.857 369 N CB -0.438 38.061 38.487 0.020 0.000 0.997 369 N HN 0.413 nan 8.380 nan 0.000 0.426 370 L N 0.125 121.361 121.223 0.021 0.000 1.971 370 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 370 L C 2.163 178.889 176.870 -0.238 0.000 1.072 370 L CA 1.559 56.358 54.840 -0.067 0.000 0.758 370 L CB -1.349 40.667 42.059 -0.071 0.000 0.889 370 L HN 0.073 nan 8.230 nan 0.000 0.433 371 F N 0.296 120.046 119.950 -0.333 0.000 2.115 371 F HA -0.307 4.220 4.527 -0.000 0.000 0.300 371 F C 2.616 177.756 175.800 -1.100 0.000 1.092 371 F CA 1.656 59.274 58.000 -0.637 0.000 1.245 371 F CB -0.767 37.833 39.000 -0.666 0.000 0.995 371 F HN 0.125 nan 8.300 nan 0.000 0.481 372 A N -0.324 121.904 122.820 -0.986 0.000 1.851 372 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 372 A C 2.224 179.656 177.584 -0.253 0.000 1.195 372 A CA 2.070 53.684 52.037 -0.705 0.000 0.622 372 A CB -0.927 17.919 19.000 -0.256 0.000 0.831 372 A HN 0.346 nan 8.150 nan 0.000 0.444 373 K N -0.469 119.825 120.400 -0.177 0.000 1.980 373 K HA -0.205 4.115 4.320 -0.000 0.000 0.223 373 K C 1.987 178.527 176.600 -0.100 0.000 1.052 373 K CA 2.101 58.333 56.287 -0.092 0.000 0.974 373 K CB -0.460 31.997 32.500 -0.071 0.000 0.734 373 K HN 0.506 nan 8.250 nan 0.000 0.447 374 I N -0.024 120.458 120.570 -0.147 0.000 2.399 374 I HA -0.158 4.012 4.170 -0.000 0.000 0.254 374 I C 1.516 177.571 176.117 -0.103 0.000 1.146 374 I CA 1.969 63.195 61.300 -0.124 0.000 1.412 374 I CB -0.250 37.654 38.000 -0.159 0.000 1.076 374 I HN 0.347 nan 8.210 nan 0.000 0.432 375 G N -0.587 108.130 108.800 -0.138 0.000 3.233 375 G HA2 0.049 4.009 3.960 -0.000 0.000 0.227 375 G HA3 0.049 4.009 3.960 -0.000 0.000 0.227 375 G C 0.811 175.785 174.900 0.124 0.000 1.175 375 G CA 0.506 45.606 45.100 -0.000 0.000 0.781 375 G HN 0.421 nan 8.290 nan 0.000 0.542 376 T N -0.007 114.588 114.554 0.069 0.000 3.182 376 T HA 0.378 4.728 4.350 -0.000 0.000 0.277 376 T C 1.626 176.353 174.700 0.045 0.000 1.013 376 T CA 0.253 62.405 62.100 0.086 0.000 0.900 376 T CB 0.592 69.514 68.868 0.090 0.000 1.098 376 T HN 0.668 nan 8.240 nan 0.000 0.543 377 G N 2.424 111.240 108.800 0.026 0.000 2.258 377 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.274 377 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.274 377 G C 0.797 175.703 174.900 0.010 0.000 1.021 377 G CA 0.137 45.246 45.100 0.015 0.000 0.798 377 G HN 0.459 nan 8.290 nan 0.000 0.507 378 Q N -0.412 119.391 119.800 0.004 0.000 2.319 378 Q HA 0.232 4.572 4.340 -0.000 0.000 0.202 378 Q C 1.475 177.470 176.000 -0.009 0.000 0.896 378 Q CA 0.757 56.561 55.803 0.001 0.000 0.942 378 Q CB 0.778 29.518 28.738 0.003 0.000 1.083 378 Q HN 0.649 nan 8.270 nan 0.000 0.510 379 G N 0.588 109.378 108.800 -0.017 0.000 2.412 379 G HA2 0.446 4.406 3.960 -0.000 0.000 0.318 379 G HA3 0.446 4.406 3.960 -0.000 0.000 0.318 379 G C -0.574 174.320 174.900 -0.010 0.000 1.146 379 G CA -0.315 44.772 45.100 -0.022 0.000 0.882 379 G HN -0.008 nan 8.290 nan 0.000 0.501 380 E N -0.396 119.798 120.200 -0.009 0.000 2.281 380 E HA 0.272 4.622 4.350 -0.000 0.000 0.257 380 E C 0.901 177.498 176.600 -0.005 0.000 0.971 380 E CA -0.763 55.634 56.400 -0.004 0.000 0.839 380 E CB 2.073 31.772 29.700 -0.002 0.000 1.238 380 E HN 0.605 nan 8.360 nan 0.000 0.412 381 E N 0.834 121.033 120.200 -0.001 0.000 2.130 381 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 381 E C 1.042 177.634 176.600 -0.013 0.000 0.998 381 E CA 1.599 57.997 56.400 -0.003 0.000 0.806 381 E CB 0.154 29.853 29.700 -0.002 0.000 0.738 381 E HN 0.335 nan 8.360 nan 0.000 0.459 382 K N 0.490 120.883 120.400 -0.013 0.000 2.009 382 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 382 K C 1.873 178.458 176.600 -0.025 0.000 1.049 382 K CA 1.574 57.851 56.287 -0.016 0.000 0.929 382 K CB -0.289 32.206 32.500 -0.007 0.000 0.714 382 K HN 0.224 nan 8.250 nan 0.000 0.440 383 D N 1.079 121.466 120.400 -0.022 0.000 2.126 383 D HA -0.171 4.469 4.640 -0.000 0.000 0.190 383 D C 2.134 178.393 176.300 -0.068 0.000 1.001 383 D CA 1.189 55.169 54.000 -0.034 0.000 0.841 383 D CB -0.485 40.292 40.800 -0.037 0.000 0.949 383 D HN -0.048 nan 8.370 nan 0.000 0.446 384 V N 1.560 121.439 119.914 -0.059 0.000 2.252 384 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 384 V C 2.345 178.373 176.094 -0.111 0.000 1.056 384 V CA 2.000 64.252 62.300 -0.080 0.000 1.022 384 V CB -0.511 31.290 31.823 -0.038 0.000 0.641 384 V HN 0.249 nan 8.190 nan 0.000 0.445 385 E N -0.105 120.045 120.200 -0.083 0.000 2.171 385 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 385 E C 2.031 178.568 176.600 -0.105 0.000 0.997 385 E CA 1.366 57.715 56.400 -0.086 0.000 0.810 385 E CB -0.248 29.416 29.700 -0.059 0.000 0.738 385 E HN 0.637 nan 8.360 nan 0.000 0.467 386 N N 0.814 119.447 118.700 -0.111 0.000 2.173 386 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 386 N C 1.993 177.367 175.510 -0.227 0.000 1.025 386 N CA 0.569 53.525 53.050 -0.156 0.000 0.852 386 N CB -0.266 38.146 38.487 -0.125 0.000 0.998 386 N HN 0.106 nan 8.380 nan 0.000 0.427 387 L N 2.366 123.463 121.223 -0.210 0.000 2.081 387 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 387 L C 2.215 178.974 176.870 -0.187 0.000 1.080 387 L CA 1.867 56.574 54.840 -0.222 0.000 0.754 387 L CB -0.884 41.024 42.059 -0.251 0.000 0.893 387 L HN 0.100 nan 8.230 nan 0.000 0.433 388 E N -0.095 120.000 120.200 -0.175 0.000 2.051 388 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 388 E C 2.054 178.579 176.600 -0.126 0.000 0.991 388 E CA 1.720 58.032 56.400 -0.147 0.000 0.799 388 E CB -0.412 29.205 29.700 -0.140 0.000 0.748 388 E HN 0.570 nan 8.360 nan 0.000 0.449 389 A N 0.280 123.017 122.820 -0.138 0.000 1.968 389 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 389 A C 2.250 179.747 177.584 -0.145 0.000 1.169 389 A CA 0.970 52.931 52.037 -0.126 0.000 0.638 389 A CB -0.554 18.373 19.000 -0.122 0.000 0.812 389 A HN 0.342 nan 8.150 nan 0.000 0.446 390 L N -0.454 120.647 121.223 -0.203 0.000 2.083 390 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 390 L C 2.485 179.272 176.870 -0.138 0.000 1.083 390 L CA 0.876 55.582 54.840 -0.224 0.000 0.752 390 L CB -0.625 41.235 42.059 -0.332 0.000 0.899 390 L HN 0.393 nan 8.230 nan 0.000 0.433 391 L N 0.223 121.380 121.223 -0.110 0.000 1.978 391 L HA -0.205 4.135 4.340 -0.000 0.000 0.218 391 L C -0.204 176.625 176.870 -0.069 0.000 1.075 391 L CA 1.780 56.575 54.840 -0.076 0.000 0.767 391 L CB -2.076 39.955 42.059 -0.048 0.000 0.890 391 L HN 0.262 nan 8.230 nan 0.000 0.434 392 P HA -0.134 nan 4.420 nan 0.000 0.230 392 P C 1.671 178.944 177.300 -0.046 0.000 1.158 392 P CA 1.273 64.349 63.100 -0.040 0.000 0.769 392 P CB 0.107 31.787 31.700 -0.033 0.000 0.807 393 L N -1.593 119.594 121.223 -0.060 0.000 2.418 393 L HA 0.056 4.396 4.340 -0.000 0.000 0.218 393 L C 2.445 179.284 176.870 -0.052 0.000 1.125 393 L CA 0.765 55.573 54.840 -0.053 0.000 0.835 393 L CB -0.226 41.794 42.059 -0.063 0.000 0.953 393 L HN -0.112 nan 8.230 nan 0.000 0.454 394 I N -1.464 119.065 120.570 -0.068 0.000 3.196 394 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 394 I C 2.298 178.353 176.117 -0.103 0.000 1.105 394 I CA 0.330 61.584 61.300 -0.078 0.000 1.482 394 I CB -0.135 37.812 38.000 -0.089 0.000 1.400 394 I HN 0.119 nan 8.210 nan 0.000 0.464 395 E N 1.606 121.724 120.200 -0.137 0.000 2.132 395 E HA -0.305 4.045 4.350 -0.000 0.000 0.218 395 E C 1.999 178.524 176.600 -0.125 0.000 1.058 395 E CA 2.280 58.564 56.400 -0.194 0.000 0.882 395 E CB -0.384 29.231 29.700 -0.141 0.000 0.774 395 E HN 0.525 nan 8.360 nan 0.000 0.467 396 G N 0.835 109.602 108.800 -0.055 0.000 2.679 396 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 396 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 396 G C 0.239 175.123 174.900 -0.027 0.000 1.267 396 G CA 1.262 46.349 45.100 -0.021 0.000 0.799 396 G HN 0.250 nan 8.290 nan 0.000 0.606 397 R N -0.013 120.472 120.500 -0.026 0.000 2.337 397 R HA 0.732 5.072 4.340 -0.000 0.000 0.319 397 R C -0.730 175.565 176.300 -0.008 0.000 0.954 397 R CA -0.274 55.822 56.100 -0.008 0.000 0.840 397 R CB 1.721 32.022 30.300 0.002 0.000 1.164 397 R HN 0.216 nan 8.270 nan 0.000 0.472 398 S N 1.040 116.743 115.700 0.006 0.000 2.971 398 S HA 0.443 4.913 4.470 -0.000 0.000 0.320 398 S C -0.499 174.182 174.600 0.135 0.000 1.111 398 S CA -0.646 57.577 58.200 0.038 0.000 0.870 398 S CB 0.491 63.687 63.200 -0.007 0.000 1.331 398 S HN 0.496 nan 8.310 nan 0.000 0.635 399 F N 1.481 121.400 119.950 -0.052 0.000 2.383 399 F HA 0.349 4.876 4.527 -0.000 0.000 0.287 399 F C 0.872 176.642 175.800 -0.050 0.000 1.069 399 F CA -0.534 57.435 58.000 -0.051 0.000 1.402 399 F CB -0.107 38.863 39.000 -0.051 0.000 1.116 399 F HN 0.710 nan 8.300 nan 0.000 0.549 400 C N -0.172 119.109 119.300 -0.032 0.000 2.719 400 C HA 0.605 5.065 4.460 -0.000 0.000 0.327 400 C C -1.882 173.070 174.990 -0.063 0.000 1.238 400 C CA -1.854 57.087 59.018 -0.128 0.000 1.727 400 C CB 0.998 28.668 27.740 -0.116 0.000 2.256 400 C HN 0.157 nan 8.230 nan 0.000 0.489 401 P HA 0.028 nan 4.420 nan 0.000 0.239 401 P C 1.394 178.659 177.300 -0.058 0.000 1.184 401 P CA 0.395 63.460 63.100 -0.057 0.000 0.760 401 P CB -0.134 31.578 31.700 0.021 0.000 0.884 402 L N -0.174 121.055 121.223 0.009 0.000 1.994 402 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 402 L C 2.259 179.058 176.870 -0.118 0.000 1.071 402 L CA 1.880 56.758 54.840 0.063 0.000 0.745 402 L CB -0.799 41.350 42.059 0.150 0.000 0.892 402 L HN -0.015 nan 8.230 nan 0.000 0.431 403 A N -0.289 122.449 122.820 -0.136 0.000 1.883 403 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 403 A C 1.802 179.157 177.584 -0.383 0.000 1.186 403 A CA 2.294 54.207 52.037 -0.207 0.000 0.624 403 A CB -1.047 17.869 19.000 -0.140 0.000 0.822 403 A HN 0.579 nan 8.150 nan 0.000 0.444 404 D N -0.016 120.085 120.400 -0.498 0.000 2.133 404 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 404 D C 2.137 177.800 176.300 -1.061 0.000 0.997 404 D CA 1.789 55.185 54.000 -1.007 0.000 0.840 404 D CB -0.232 39.827 40.800 -1.235 0.000 0.947 404 D HN 0.482 nan 8.370 nan 0.000 0.452 405 A N 0.368 122.838 122.820 -0.583 0.000 2.019 405 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 405 A C 2.190 179.372 177.584 -0.671 0.000 1.164 405 A CA 1.817 53.662 52.037 -0.319 0.000 0.644 405 A CB -0.596 18.368 19.000 -0.059 0.000 0.805 405 A HN 0.258 nan 8.150 nan 0.000 0.449 406 A N -0.371 121.949 122.820 -0.833 0.000 2.021 406 A HA 0.183 4.503 4.320 -0.000 0.000 0.216 406 A C 2.180 179.591 177.584 -0.288 0.000 1.163 406 A CA 1.518 53.096 52.037 -0.765 0.000 0.676 406 A CB -0.692 18.018 19.000 -0.483 0.000 0.818 406 A HN 1.072 nan 8.150 nan 0.000 0.453 407 V N -5.002 114.747 119.914 -0.276 0.000 2.599 407 V HA -0.020 4.100 4.120 -0.000 0.000 0.245 407 V C 2.069 178.173 176.094 0.017 0.000 1.046 407 V CA 0.525 62.746 62.300 -0.132 0.000 1.065 407 V CB -1.062 30.641 31.823 -0.200 0.000 0.703 407 V HN 0.571 nan 8.190 nan 0.000 0.464 408 W N 1.851 123.132 121.300 -0.031 0.000 2.311 408 W HA 0.021 4.681 4.660 -0.000 0.000 0.326 408 W C 0.293 176.840 176.519 0.046 0.000 1.239 408 W CA 2.206 59.556 57.345 0.007 0.000 1.258 408 W CB -2.552 26.915 29.460 0.012 0.000 1.165 408 W HN 0.356 nan 8.180 nan 0.000 0.466 409 P HA -0.129 nan 4.420 nan 0.000 0.219 409 P C 1.728 179.171 177.300 0.238 0.000 1.146 409 P CA 1.742 64.990 63.100 0.246 0.000 0.808 409 P CB -0.122 31.709 31.700 0.219 0.000 0.779 410 V N 1.213 121.261 119.914 0.224 0.000 2.273 410 V HA -0.172 3.948 4.120 -0.000 0.000 0.242 410 V C 2.858 179.063 176.094 0.186 0.000 1.035 410 V CA 1.742 64.205 62.300 0.271 0.000 1.013 410 V CB -1.269 30.739 31.823 0.308 0.000 0.652 410 V HN 0.086 nan 8.190 nan 0.000 0.452 411 K N 0.579 121.065 120.400 0.143 0.000 2.052 411 K HA -0.272 4.048 4.320 -0.000 0.000 0.215 411 K C 2.090 178.740 176.600 0.084 0.000 1.053 411 K CA 2.276 58.619 56.287 0.093 0.000 0.934 411 K CB -0.782 31.806 32.500 0.146 0.000 0.717 411 K HN 0.511 nan 8.250 nan 0.000 0.450 412 G N 0.121 109.010 108.800 0.148 0.000 2.422 412 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 412 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 412 G C 1.549 176.584 174.900 0.226 0.000 1.146 412 G CA 1.195 46.385 45.100 0.150 0.000 0.769 412 G HN 0.544 nan 8.290 nan 0.000 0.547 413 S N 0.265 116.142 115.700 0.295 0.000 2.402 413 S HA -0.015 4.455 4.470 -0.000 0.000 0.229 413 S C 2.244 177.079 174.600 0.392 0.000 1.021 413 S CA 0.999 59.473 58.200 0.456 0.000 0.974 413 S CB -0.249 63.206 63.200 0.425 0.000 0.800 413 S HN 0.063 nan 8.310 nan 0.000 0.484 414 L N 2.046 123.315 121.223 0.077 0.000 2.056 414 L HA 0.188 4.528 4.340 -0.000 0.000 0.207 414 L C 2.833 179.659 176.870 -0.074 0.000 1.078 414 L CA 1.559 56.321 54.840 -0.131 0.000 0.749 414 L CB -1.309 40.602 42.059 -0.247 0.000 0.901 414 L HN 0.376 nan 8.230 nan 0.000 0.433 415 R N -1.333 119.095 120.500 -0.120 0.000 2.139 415 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 415 R C 1.632 177.703 176.300 -0.382 0.000 1.145 415 R CA 1.427 57.356 56.100 -0.285 0.000 0.976 415 R CB -0.024 30.030 30.300 -0.411 0.000 0.866 415 R HN 0.500 nan 8.270 nan 0.000 0.449 416 H N -2.591 116.434 119.070 -0.074 0.000 2.874 416 H HA 0.111 4.667 4.556 -0.000 0.000 0.264 416 H C -0.024 174.859 175.328 -0.742 0.000 1.007 416 H CA 0.354 56.141 56.048 -0.435 0.000 1.207 416 H CB 0.736 30.124 29.762 -0.624 0.000 1.487 416 H HN 0.159 nan 8.280 nan 0.000 0.505 417 F N -0.265 119.790 119.950 0.175 0.000 2.856 417 F HA 0.257 4.784 4.527 -0.000 0.000 0.333 417 F C 1.703 177.624 175.800 0.203 0.000 1.200 417 F CA -0.451 57.669 58.000 0.201 0.000 1.128 417 F CB 0.497 39.657 39.000 0.267 0.000 1.172 417 F HN -0.191 nan 8.300 nan 0.000 0.511 418 K N 1.575 122.079 120.400 0.173 0.000 2.107 418 K HA -0.249 4.071 4.320 -0.000 0.000 0.211 418 K C 1.673 178.377 176.600 0.174 0.000 1.049 418 K CA 2.523 58.847 56.287 0.062 0.000 0.927 418 K CB -0.134 32.344 32.500 -0.036 0.000 0.714 418 K HN 0.395 nan 8.250 nan 0.000 0.452 419 D N -0.046 120.448 120.400 0.157 0.000 2.133 419 D HA -0.272 4.368 4.640 -0.000 0.000 0.195 419 D C 1.861 178.276 176.300 0.192 0.000 0.997 419 D CA 1.332 55.418 54.000 0.143 0.000 0.840 419 D CB -0.488 40.376 40.800 0.108 0.000 0.947 419 D HN 0.425 nan 8.370 nan 0.000 0.452 420 Q N -0.825 119.139 119.800 0.273 0.000 2.226 420 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 420 Q C 1.719 177.826 176.000 0.178 0.000 0.975 420 Q CA 1.024 56.962 55.803 0.226 0.000 0.866 420 Q CB -0.040 28.857 28.738 0.264 0.000 0.915 420 Q HN 0.362 nan 8.270 nan 0.000 0.440 421 Y N -0.393 119.954 120.300 0.079 0.000 2.206 421 Y HA -0.107 4.443 4.550 -0.000 0.000 0.292 421 Y C 1.848 177.754 175.900 0.009 0.000 1.123 421 Y CA 0.915 59.033 58.100 0.031 0.000 1.142 421 Y CB -0.091 38.370 38.460 0.002 0.000 1.006 421 Y HN 0.061 nan 8.280 nan 0.000 0.518 422 L N -0.873 120.467 121.223 0.196 0.000 2.131 422 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 422 L C 2.608 179.521 176.870 0.072 0.000 1.092 422 L CA 0.931 55.831 54.840 0.100 0.000 0.759 422 L CB -0.930 41.173 42.059 0.074 0.000 0.903 422 L HN 0.204 nan 8.230 nan 0.000 0.435 423 A N 0.658 123.526 122.820 0.080 0.000 1.841 423 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 423 A C 2.092 179.699 177.584 0.039 0.000 1.199 423 A CA 1.769 53.840 52.037 0.057 0.000 0.621 423 A CB -0.887 18.150 19.000 0.063 0.000 0.835 423 A HN 0.273 nan 8.150 nan 0.000 0.445 424 L N -0.393 120.849 121.223 0.031 0.000 2.261 424 L HA -0.149 4.191 4.340 -0.000 0.000 0.216 424 L C 2.787 179.665 176.870 0.013 0.000 1.114 424 L CA 1.696 56.545 54.840 0.015 0.000 0.777 424 L CB -0.812 41.243 42.059 -0.005 0.000 0.910 424 L HN 0.457 nan 8.230 nan 0.000 0.440 425 A N -0.456 122.375 122.820 0.018 0.000 1.844 425 A HA -0.090 4.230 4.320 -0.000 0.000 0.212 425 A C 2.388 179.982 177.584 0.015 0.000 1.221 425 A CA 0.812 52.856 52.037 0.013 0.000 0.607 425 A CB -0.403 18.608 19.000 0.019 0.000 0.878 425 A HN 0.261 nan 8.150 nan 0.000 0.451 426 R N 0.105 120.618 120.500 0.021 0.000 2.211 426 R HA -0.134 4.206 4.340 -0.000 0.000 0.240 426 R C 0.962 177.272 176.300 0.018 0.000 1.144 426 R CA 1.620 57.731 56.100 0.019 0.000 0.992 426 R CB -0.165 30.149 30.300 0.023 0.000 0.869 426 R HN 0.671 nan 8.270 nan 0.000 0.462 427 E N -0.141 120.071 120.200 0.019 0.000 2.538 427 E HA 0.082 4.432 4.350 -0.000 0.000 0.207 427 E C -0.370 176.240 176.600 0.017 0.000 1.002 427 E CA -0.274 56.137 56.400 0.019 0.000 0.952 427 E CB 0.774 30.487 29.700 0.022 0.000 1.031 427 E HN -0.019 nan 8.360 nan 0.000 0.476 428 K N 1.077 121.485 120.400 0.015 0.000 3.012 428 K HA -0.225 4.095 4.320 -0.000 0.000 0.259 428 K C -0.645 175.966 176.600 0.018 0.000 0.989 428 K CA 0.863 57.158 56.287 0.014 0.000 0.728 428 K CB -1.691 30.817 32.500 0.012 0.000 1.260 428 K HN 0.273 nan 8.250 nan 0.000 0.480 429 R N 0.853 121.364 120.500 0.020 0.000 2.346 429 R HA 0.308 4.648 4.340 -0.000 0.000 0.311 429 R C -1.950 174.366 176.300 0.028 0.000 0.983 429 R CA -1.817 54.297 56.100 0.024 0.000 0.880 429 R CB 1.052 31.366 30.300 0.024 0.000 1.100 429 R HN -0.029 nan 8.270 nan 0.000 0.453 430 P HA -0.027 nan 4.420 nan 0.000 0.274 430 P C -0.076 177.255 177.300 0.053 0.000 1.260 430 P CA -0.397 62.735 63.100 0.053 0.000 0.793 430 P CB 0.422 32.157 31.700 0.059 0.000 1.048 431 V N -3.225 116.735 119.914 0.078 0.000 2.811 431 V HA 0.276 4.396 4.120 -0.000 0.000 0.302 431 V C -2.006 174.115 176.094 0.044 0.000 1.063 431 V CA -1.661 60.678 62.300 0.065 0.000 1.088 431 V CB -0.774 31.111 31.823 0.103 0.000 0.982 431 V HN 0.475 nan 8.190 nan 0.000 0.485 432 P HA 0.299 nan 4.420 nan 0.000 0.271 432 P C -0.726 176.579 177.300 0.009 0.000 1.216 432 P CA -0.313 62.798 63.100 0.019 0.000 0.776 432 P CB 0.579 32.289 31.700 0.016 0.000 0.881 433 R N 2.664 123.167 120.500 0.005 0.000 3.057 433 R HA 0.316 4.656 4.340 -0.000 0.000 0.291 433 R C -1.738 174.561 176.300 -0.003 0.000 1.394 433 R CA -1.486 54.609 56.100 -0.008 0.000 1.630 433 R CB -0.472 29.821 30.300 -0.012 0.000 1.268 433 R HN 0.532 nan 8.270 nan 0.000 0.621 434 P HA 0.044 nan 4.420 nan 0.000 0.271 434 P C -0.103 177.207 177.300 0.017 0.000 1.233 434 P CA -0.207 62.899 63.100 0.011 0.000 0.789 434 P CB 0.854 32.560 31.700 0.010 0.000 0.951 435 S N 0.551 116.273 115.700 0.037 0.000 2.474 435 S HA 0.205 4.675 4.470 -0.000 0.000 0.276 435 S C 0.640 175.293 174.600 0.088 0.000 1.227 435 S CA -0.491 57.751 58.200 0.070 0.000 1.050 435 S CB -0.516 62.735 63.200 0.086 0.000 0.939 435 S HN 0.319 nan 8.310 nan 0.000 0.490 436 L N 5.740 127.030 121.223 0.112 0.000 2.858 436 L HA 0.488 4.828 4.340 -0.000 0.000 0.251 436 L C -0.335 176.670 176.870 0.225 0.000 1.149 436 L CA -0.106 54.800 54.840 0.111 0.000 0.955 436 L CB 0.506 42.590 42.059 0.041 0.000 1.289 436 L HN 0.785 nan 8.230 nan 0.000 0.542 437 W N 0.218 121.507 121.300 -0.018 0.000 2.936 437 W HA 0.711 5.370 4.660 -0.000 0.000 0.338 437 W C -0.640 175.871 176.519 -0.013 0.000 1.121 437 W CA -1.574 55.761 57.345 -0.017 0.000 1.209 437 W CB 0.786 30.233 29.460 -0.021 0.000 1.420 437 W HN -0.185 nan 8.180 nan 0.000 0.516 438 R N 0.000 120.391 120.500 -0.181 0.000 2.786 438 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 438 R CA 0.000 55.908 56.100 -0.319 0.000 0.921 438 R CB 0.000 30.206 30.300 -0.156 0.000 0.687 438 R HN 0.000 nan 8.270 nan 0.000 0.535