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_J 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 0.011 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 0.656 109.459 108.800 0.005 0.000 2.798 3 G HA2 0.496 4.455 3.960 -0.001 0.000 0.202 3 G HA3 0.496 4.455 3.960 -0.001 0.000 0.202 3 G C -1.141 173.758 174.900 -0.002 0.000 1.149 3 G CA 0.473 45.574 45.100 0.002 0.000 0.713 3 G HN 0.572 nan 8.290 nan 0.000 0.749 4 P HA 0.492 nan 4.420 nan 0.000 0.183 4 P C -0.396 176.885 177.300 -0.031 0.000 1.069 4 P CA -0.039 63.050 63.100 -0.018 0.000 0.856 4 P CB 0.813 32.500 31.700 -0.022 0.000 0.726 5 I N 0.273 120.817 120.570 -0.044 0.000 2.545 5 I HA 0.276 4.446 4.170 -0.001 0.000 0.292 5 I C -0.392 175.674 176.117 -0.085 0.000 1.040 5 I CA -0.868 60.390 61.300 -0.069 0.000 1.068 5 I CB 2.298 40.253 38.000 -0.076 0.000 1.251 5 I HN -0.105 nan 8.210 nan 0.000 0.424 6 L N 4.893 126.050 121.223 -0.110 0.000 2.361 6 L HA 0.307 4.647 4.340 -0.001 0.000 0.278 6 L C 0.187 176.947 176.870 -0.183 0.000 1.113 6 L CA 0.288 55.052 54.840 -0.127 0.000 0.849 6 L CB 0.779 42.763 42.059 -0.125 0.000 1.155 6 L HN 0.705 nan 8.230 nan 0.000 0.452 7 S N 2.234 117.826 115.700 -0.180 0.000 2.828 7 S HA 0.504 4.973 4.470 -0.001 0.000 0.240 7 S C 0.442 174.910 174.600 -0.219 0.000 0.912 7 S CA 0.110 58.182 58.200 -0.214 0.000 1.100 7 S CB 1.192 64.286 63.200 -0.176 0.000 1.271 7 S HN 1.041 nan 8.310 nan 0.000 0.476 8 G N 1.242 109.882 108.800 -0.266 0.000 2.070 8 G HA2 0.076 4.035 3.960 -0.001 0.000 0.076 8 G HA3 0.076 4.035 3.960 -0.001 0.000 0.076 8 G C -0.643 174.172 174.900 -0.141 0.000 0.735 8 G CA -0.373 44.592 45.100 -0.225 0.000 1.158 8 G HN 0.284 nan 8.290 nan 0.000 0.393 9 L N 2.682 123.927 121.223 0.037 0.000 2.791 9 L HA 0.465 4.805 4.340 -0.001 0.000 0.239 9 L C 0.388 177.338 176.870 0.133 0.000 1.203 9 L CA -0.549 54.401 54.840 0.183 0.000 1.002 9 L CB -0.682 41.460 42.059 0.138 0.000 1.295 9 L HN 0.392 nan 8.230 nan 0.000 0.504 10 D N 0.876 121.324 120.400 0.079 0.000 2.406 10 D HA -0.003 4.636 4.640 -0.001 0.000 0.234 10 D C -1.508 174.888 176.300 0.160 0.000 1.196 10 D CA -0.353 53.700 54.000 0.088 0.000 0.881 10 D CB 1.371 42.207 40.800 0.059 0.000 1.205 10 D HN 0.188 nan 8.370 nan 0.000 0.453 11 P HA 0.048 nan 4.420 nan 0.000 0.245 11 P C 0.578 177.966 177.300 0.146 0.000 1.199 11 P CA 0.397 63.576 63.100 0.132 0.000 0.807 11 P CB 0.248 32.001 31.700 0.087 0.000 1.002 12 R N -1.451 119.137 120.500 0.147 0.000 2.356 12 R HA 0.233 4.573 4.340 -0.001 0.000 0.234 12 R C 0.307 176.744 176.300 0.230 0.000 0.929 12 R CA -0.420 55.773 56.100 0.154 0.000 1.084 12 R CB -0.833 29.536 30.300 0.115 0.000 1.105 12 R HN 0.018 nan 8.270 nan 0.000 0.515 13 F N 3.123 123.118 119.950 0.074 0.000 2.467 13 F HA 0.207 4.734 4.527 -0.001 0.000 0.362 13 F C -0.269 175.615 175.800 0.140 0.000 1.090 13 F CA -1.290 56.757 58.000 0.078 0.000 1.202 13 F CB 0.646 39.677 39.000 0.053 0.000 1.113 13 F HN -0.003 nan 8.300 nan 0.000 0.541 14 E N 6.509 126.526 120.200 -0.305 0.000 2.145 14 E HA 0.272 4.621 4.350 -0.001 0.000 0.270 14 E C -0.478 175.786 176.600 -0.561 0.000 0.906 14 E CA -1.004 55.234 56.400 -0.270 0.000 0.761 14 E CB 1.182 30.952 29.700 0.117 0.000 1.116 14 E HN 0.460 nan 8.360 nan 0.000 0.408 15 R N 1.863 122.043 120.500 -0.534 0.000 2.537 15 R HA 0.110 4.449 4.340 -0.001 0.000 0.280 15 R C 0.342 176.562 176.300 -0.134 0.000 1.058 15 R CA 0.354 56.241 56.100 -0.355 0.000 1.057 15 R CB 0.544 30.734 30.300 -0.184 0.000 0.973 15 R HN 0.600 nan 8.270 nan 0.000 0.438 16 T N 1.221 115.769 114.554 -0.011 0.000 3.330 16 T HA 0.102 4.452 4.350 -0.001 0.000 0.240 16 T C 1.989 176.715 174.700 0.044 0.000 0.988 16 T CA -0.108 62.011 62.100 0.030 0.000 1.253 16 T CB -0.106 68.866 68.868 0.174 0.000 1.163 16 T HN 0.299 nan 8.240 nan 0.000 0.382 17 L N -0.129 121.175 121.223 0.136 0.000 1.988 17 L HA 0.016 4.356 4.340 -0.001 0.000 0.207 17 L C 1.967 178.981 176.870 0.241 0.000 1.071 17 L CA 1.496 56.452 54.840 0.193 0.000 0.744 17 L CB -0.451 41.753 42.059 0.241 0.000 0.893 17 L HN 0.237 nan 8.230 nan 0.000 0.433 18 Y N 0.072 120.380 120.300 0.014 0.000 2.470 18 Y HA 0.188 4.738 4.550 -0.001 0.000 0.302 18 Y C 1.990 177.870 175.900 -0.034 0.000 1.194 18 Y CA -0.316 57.787 58.100 0.005 0.000 1.271 18 Y CB -0.848 37.613 38.460 0.002 0.000 1.092 18 Y HN 0.086 nan 8.280 nan 0.000 0.513 19 A N -0.428 122.391 122.820 -0.002 0.000 1.892 19 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 19 A C 1.540 179.046 177.584 -0.130 0.000 1.188 19 A CA 2.313 54.258 52.037 -0.155 0.000 0.631 19 A CB -0.733 18.034 19.000 -0.389 0.000 0.822 19 A HN 0.663 nan 8.150 nan 0.000 0.447 20 H N -1.993 117.103 119.070 0.042 0.000 2.551 20 H HA 0.330 4.885 4.556 -0.001 0.000 0.271 20 H C -0.098 175.212 175.328 -0.030 0.000 0.984 20 H CA -0.392 55.676 56.048 0.033 0.000 1.164 20 H CB 0.330 30.156 29.762 0.106 0.000 1.437 20 H HN 0.218 nan 8.280 nan 0.000 0.550 21 V N 1.310 121.217 119.914 -0.012 0.000 2.599 21 V HA 0.089 4.208 4.120 -0.001 0.000 0.300 21 V C 1.443 177.488 176.094 -0.081 0.000 1.034 21 V CA 1.424 63.637 62.300 -0.146 0.000 1.115 21 V CB 0.547 32.072 31.823 -0.496 0.000 0.934 21 V HN 0.826 nan 8.190 nan 0.000 0.485 22 G N 3.794 112.555 108.800 -0.064 0.000 2.176 22 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.253 22 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.253 22 G C 0.180 175.079 174.900 -0.000 0.000 0.979 22 G CA -0.223 44.852 45.100 -0.040 0.000 0.641 22 G HN 0.537 nan 8.290 nan 0.000 0.530 23 K N 1.309 121.706 120.400 -0.006 0.000 2.258 23 K HA 0.326 4.645 4.320 -0.001 0.000 0.284 23 K C 0.517 177.042 176.600 -0.126 0.000 1.051 23 K CA -0.593 55.678 56.287 -0.027 0.000 0.923 23 K CB 1.330 33.844 32.500 0.024 0.000 1.046 23 K HN 0.540 nan 8.250 nan 0.000 0.474 24 E N 0.740 120.895 120.200 -0.075 0.000 2.694 24 E HA -0.047 4.302 4.350 -0.001 0.000 0.250 24 E C 0.439 176.827 176.600 -0.354 0.000 0.963 24 E CA 0.801 57.139 56.400 -0.104 0.000 0.949 24 E CB -0.008 29.671 29.700 -0.037 0.000 0.911 24 E HN 0.777 nan 8.360 nan 0.000 0.500 25 G N 3.396 111.828 108.800 -0.612 0.000 2.198 25 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.257 25 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.257 25 G C 0.634 174.703 174.900 -1.384 0.000 1.042 25 G CA 0.629 45.021 45.100 -1.180 0.000 0.791 25 G HN 0.682 nan 8.290 nan 0.000 0.502 26 S N -1.571 113.455 115.700 -1.124 0.000 2.561 26 S HA 0.068 4.537 4.470 -0.001 0.000 0.225 26 S C 1.707 176.159 174.600 -0.246 0.000 0.977 26 S CA 1.238 58.835 58.200 -1.005 0.000 0.926 26 S CB -0.576 62.381 63.200 -0.406 0.000 0.769 26 S HN 1.244 nan 8.310 nan 0.000 0.533 27 W N 1.498 122.716 121.300 -0.136 0.000 3.013 27 W HA 0.412 5.072 4.660 -0.001 0.000 0.280 27 W C -0.057 176.581 176.519 0.199 0.000 1.249 27 W CA -0.250 57.116 57.345 0.035 0.000 1.577 27 W CB -1.122 28.326 29.460 -0.020 0.000 1.057 27 W HN -0.151 nan 8.180 nan 0.000 0.613 28 T N 2.897 117.308 114.554 -0.237 0.000 2.939 28 T HA -0.132 4.218 4.350 -0.001 0.000 0.319 28 T C 1.323 176.096 174.700 0.123 0.000 1.082 28 T CA 0.044 62.121 62.100 -0.038 0.000 1.133 28 T CB 1.418 70.202 68.868 -0.140 0.000 1.019 28 T HN 0.220 nan 8.240 nan 0.000 0.548 29 L N 1.204 122.470 121.223 0.071 0.000 2.131 29 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 29 L C 1.706 178.556 176.870 -0.033 0.000 1.092 29 L CA 1.839 56.560 54.840 -0.198 0.000 0.759 29 L CB -0.371 41.619 42.059 -0.114 0.000 0.903 29 L HN 0.698 nan 8.230 nan 0.000 0.435 30 D N -1.470 118.944 120.400 0.024 0.000 2.149 30 D HA -0.246 4.393 4.640 -0.001 0.000 0.201 30 D C 1.797 178.130 176.300 0.055 0.000 0.972 30 D CA 1.060 55.075 54.000 0.025 0.000 0.835 30 D CB -0.182 40.626 40.800 0.013 0.000 0.966 30 D HN 0.355 nan 8.370 nan 0.000 0.476 31 Y N -0.540 119.748 120.300 -0.021 0.000 2.352 31 Y HA -0.235 4.315 4.550 -0.001 0.000 0.292 31 Y C 1.811 177.786 175.900 0.126 0.000 1.136 31 Y CA 1.013 59.126 58.100 0.022 0.000 1.227 31 Y CB 0.009 38.411 38.460 -0.097 0.000 0.991 31 Y HN 0.016 nan 8.280 nan 0.000 0.545 32 Y N -0.251 120.104 120.300 0.092 0.000 2.314 32 Y HA -0.073 4.476 4.550 -0.001 0.000 0.294 32 Y C 1.786 177.676 175.900 -0.015 0.000 1.119 32 Y CA 1.340 59.465 58.100 0.041 0.000 1.179 32 Y CB -0.315 38.145 38.460 -0.001 0.000 1.025 32 Y HN 0.082 nan 8.280 nan 0.000 0.541 33 L N -0.738 120.456 121.223 -0.048 0.000 2.179 33 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 33 L C 2.275 179.049 176.870 -0.159 0.000 1.096 33 L CA 0.820 55.586 54.840 -0.124 0.000 0.779 33 L CB -0.369 41.666 42.059 -0.040 0.000 0.922 33 L HN -0.046 nan 8.230 nan 0.000 0.443 34 R N -0.820 119.575 120.500 -0.174 0.000 2.293 34 R HA -0.110 4.229 4.340 -0.001 0.000 0.219 34 R C 0.561 176.544 176.300 -0.528 0.000 1.091 34 R CA 0.794 56.705 56.100 -0.314 0.000 1.004 34 R CB -0.107 29.985 30.300 -0.347 0.000 0.865 34 R HN 0.427 nan 8.270 nan 0.000 0.469 35 H N -1.649 117.225 119.070 -0.328 0.000 2.510 35 H HA 0.267 4.822 4.556 -0.001 0.000 0.266 35 H C 0.128 175.305 175.328 -0.251 0.000 1.146 35 H CA 0.330 56.199 56.048 -0.298 0.000 0.993 35 H CB 1.346 30.869 29.762 -0.398 0.000 1.727 35 H HN 0.246 nan 8.280 nan 0.000 0.590 36 G N 0.754 109.437 108.800 -0.196 0.000 2.370 36 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.268 36 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.268 36 G C 0.925 175.623 174.900 -0.338 0.000 1.122 36 G CA -0.006 44.974 45.100 -0.200 0.000 0.963 36 G HN 0.682 nan 8.290 nan 0.000 0.500 37 G N 0.098 108.660 108.800 -0.398 0.000 2.393 37 G HA2 0.148 4.108 3.960 -0.001 0.000 0.151 37 G HA3 0.148 4.108 3.960 -0.001 0.000 0.151 37 G C 0.912 175.577 174.900 -0.392 0.000 1.696 37 G CA 0.559 45.249 45.100 -0.684 0.000 1.004 37 G HN 0.496 nan 8.290 nan 0.000 0.430 38 Y N 0.806 121.004 120.300 -0.171 0.000 2.621 38 Y HA 0.099 4.648 4.550 -0.001 0.000 0.330 38 Y C 2.369 178.329 175.900 0.101 0.000 1.219 38 Y CA 0.642 58.789 58.100 0.079 0.000 1.286 38 Y CB -0.345 38.199 38.460 0.140 0.000 1.053 38 Y HN 0.492 nan 8.280 nan 0.000 0.498 39 E N -0.399 119.860 120.200 0.098 0.000 2.265 39 E HA -0.135 4.215 4.350 -0.001 0.000 0.196 39 E C 1.890 178.476 176.600 -0.024 0.000 0.996 39 E CA 1.607 58.038 56.400 0.051 0.000 0.832 39 E CB 0.097 29.795 29.700 -0.003 0.000 0.756 39 E HN 0.342 nan 8.360 nan 0.000 0.491 40 T N -0.482 114.050 114.554 -0.037 0.000 2.894 40 T HA 0.026 4.376 4.350 -0.001 0.000 0.258 40 T C 1.849 176.500 174.700 -0.082 0.000 1.043 40 T CA 0.811 62.876 62.100 -0.058 0.000 1.141 40 T CB -0.217 68.624 68.868 -0.045 0.000 0.873 40 T HN 0.276 nan 8.240 nan 0.000 0.449 41 A N 2.157 124.952 122.820 -0.043 0.000 1.908 41 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 41 A C 2.212 179.522 177.584 -0.456 0.000 1.181 41 A CA 2.029 54.008 52.037 -0.096 0.000 0.627 41 A CB -0.598 18.508 19.000 0.176 0.000 0.818 41 A HN 0.465 nan 8.150 nan 0.000 0.445 42 K N -0.336 119.681 120.400 -0.638 0.000 1.978 42 K HA -0.235 4.084 4.320 -0.001 0.000 0.214 42 K C 2.303 178.628 176.600 -0.460 0.000 1.049 42 K CA 1.754 57.481 56.287 -0.933 0.000 0.939 42 K CB -0.298 31.966 32.500 -0.393 0.000 0.721 42 K HN 0.481 nan 8.250 nan 0.000 0.441 43 R N 0.232 120.586 120.500 -0.244 0.000 2.115 43 R HA -0.184 4.155 4.340 -0.001 0.000 0.239 43 R C 2.379 178.581 176.300 -0.162 0.000 1.133 43 R CA 2.112 58.121 56.100 -0.152 0.000 0.935 43 R CB -0.890 29.353 30.300 -0.095 0.000 0.853 43 R HN 0.115 nan 8.270 nan 0.000 0.433 44 V N 1.631 121.443 119.914 -0.170 0.000 2.287 44 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 44 V C 2.407 178.365 176.094 -0.227 0.000 1.053 44 V CA 1.830 64.053 62.300 -0.128 0.000 1.027 44 V CB -0.568 31.206 31.823 -0.081 0.000 0.646 44 V HN 0.259 nan 8.190 nan 0.000 0.447 45 L N -0.597 120.360 121.223 -0.444 0.000 2.046 45 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 45 L C 2.610 179.251 176.870 -0.381 0.000 1.077 45 L CA 1.815 56.222 54.840 -0.721 0.000 0.747 45 L CB -0.572 41.108 42.059 -0.633 0.000 0.896 45 L HN 0.271 nan 8.230 nan 0.000 0.432 46 K N -0.555 119.704 120.400 -0.235 0.000 2.062 46 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 46 K C 1.794 178.359 176.600 -0.058 0.000 1.051 46 K CA 1.143 57.363 56.287 -0.111 0.000 0.941 46 K CB 0.078 32.529 32.500 -0.082 0.000 0.719 46 K HN 0.393 nan 8.250 nan 0.000 0.440 47 E N 0.736 120.901 120.200 -0.058 0.000 2.046 47 E HA 0.020 4.369 4.350 -0.001 0.000 0.199 47 E C 0.080 176.689 176.600 0.014 0.000 0.948 47 E CA -0.055 56.334 56.400 -0.018 0.000 0.876 47 E CB 0.131 29.817 29.700 -0.023 0.000 0.901 47 E HN -0.111 nan 8.360 nan 0.000 0.479 48 K N 2.016 122.430 120.400 0.023 0.000 2.518 48 K HA -0.007 4.313 4.320 -0.001 0.000 0.276 48 K C 0.112 176.785 176.600 0.121 0.000 0.974 48 K CA 0.209 56.529 56.287 0.056 0.000 0.986 48 K CB 0.516 33.048 32.500 0.054 0.000 0.901 48 K HN 0.246 nan 8.250 nan 0.000 0.497 49 T N 0.244 114.840 114.554 0.069 0.000 2.816 49 T HA 0.255 4.604 4.350 -0.001 0.000 0.282 49 T C -1.695 172.938 174.700 -0.112 0.000 0.993 49 T CA -1.764 60.353 62.100 0.029 0.000 0.994 49 T CB 0.985 69.843 68.868 -0.017 0.000 1.025 49 T HN 0.249 nan 8.240 nan 0.000 0.529 50 P HA -0.092 nan 4.420 nan 0.000 0.213 50 P C 1.315 178.462 177.300 -0.255 0.000 1.170 50 P CA 1.181 63.908 63.100 -0.620 0.000 0.902 50 P CB -0.057 31.258 31.700 -0.642 0.000 0.789 51 D N -0.349 119.957 120.400 -0.157 0.000 2.158 51 D HA -0.195 4.445 4.640 -0.001 0.000 0.197 51 D C 1.823 178.102 176.300 -0.035 0.000 0.995 51 D CA 1.137 55.095 54.000 -0.070 0.000 0.846 51 D CB -0.373 40.397 40.800 -0.050 0.000 0.941 51 D HN 0.391 nan 8.370 nan 0.000 0.456 52 E N 0.372 120.552 120.200 -0.034 0.000 2.110 52 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 52 E C 2.221 178.828 176.600 0.013 0.000 0.988 52 E CA 0.440 56.837 56.400 -0.005 0.000 0.804 52 E CB -0.026 29.677 29.700 0.004 0.000 0.745 52 E HN 0.072 nan 8.360 nan 0.000 0.458 53 V N 1.210 121.136 119.914 0.020 0.000 2.667 53 V HA -0.182 3.937 4.120 -0.001 0.000 0.252 53 V C 1.973 178.131 176.094 0.107 0.000 1.065 53 V CA 1.035 63.375 62.300 0.066 0.000 1.083 53 V CB -0.187 31.690 31.823 0.090 0.000 0.692 53 V HN 0.218 nan 8.190 nan 0.000 0.468 54 I N -0.250 120.382 120.570 0.105 0.000 2.113 54 I HA -0.172 3.998 4.170 -0.001 0.000 0.238 54 I C 2.579 178.707 176.117 0.018 0.000 1.070 54 I CA 1.589 62.969 61.300 0.132 0.000 1.332 54 I CB -0.460 37.604 38.000 0.107 0.000 1.044 54 I HN 0.290 nan 8.210 nan 0.000 0.402 55 E N 0.448 120.650 120.200 0.004 0.000 2.160 55 E HA -0.294 4.055 4.350 -0.001 0.000 0.195 55 E C 1.928 178.516 176.600 -0.019 0.000 0.991 55 E CA 1.296 57.686 56.400 -0.017 0.000 0.810 55 E CB -0.301 29.393 29.700 -0.010 0.000 0.742 55 E HN 0.457 nan 8.360 nan 0.000 0.466 56 E N 0.444 120.641 120.200 -0.006 0.000 2.208 56 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 56 E C 1.890 178.464 176.600 -0.043 0.000 0.988 56 E CA 0.551 56.947 56.400 -0.007 0.000 0.828 56 E CB 0.183 29.890 29.700 0.011 0.000 0.763 56 E HN 0.044 nan 8.360 nan 0.000 0.478 57 V N 0.387 120.252 119.914 -0.081 0.000 2.725 57 V HA -0.031 4.089 4.120 -0.001 0.000 0.247 57 V C 2.278 178.258 176.094 -0.190 0.000 1.058 57 V CA 1.390 63.576 62.300 -0.189 0.000 1.080 57 V CB -0.348 31.270 31.823 -0.341 0.000 0.713 57 V HN 0.196 nan 8.190 nan 0.000 0.465 58 K N 0.513 120.823 120.400 -0.150 0.000 2.211 58 K HA -0.142 4.177 4.320 -0.001 0.000 0.203 58 K C 2.306 178.864 176.600 -0.071 0.000 1.050 58 K CA 1.196 57.407 56.287 -0.127 0.000 0.945 58 K CB 0.007 32.442 32.500 -0.107 0.000 0.732 58 K HN 0.292 nan 8.250 nan 0.000 0.451 59 R N 0.168 120.641 120.500 -0.046 0.000 2.127 59 R HA -0.042 4.298 4.340 -0.001 0.000 0.217 59 R C 2.327 178.643 176.300 0.027 0.000 1.074 59 R CA 1.285 57.380 56.100 -0.009 0.000 0.991 59 R CB 0.038 30.338 30.300 0.001 0.000 0.895 59 R HN 0.267 nan 8.270 nan 0.000 0.450 60 S N -1.075 114.640 115.700 0.025 0.000 2.402 60 S HA 0.001 4.470 4.470 -0.001 0.000 0.229 60 S C 1.393 176.159 174.600 0.278 0.000 1.021 60 S CA 0.951 59.237 58.200 0.142 0.000 0.974 60 S CB 0.049 63.209 63.200 -0.067 0.000 0.800 60 S HN 0.497 nan 8.310 nan 0.000 0.484 61 G N 0.456 109.336 108.800 0.134 0.000 2.130 61 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.216 61 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.216 61 G C -0.283 174.738 174.900 0.202 0.000 0.999 61 G CA 0.015 45.189 45.100 0.123 0.000 0.686 61 G HN 0.727 nan 8.290 nan 0.000 0.515 62 L N 1.128 122.459 121.223 0.180 0.000 2.367 62 L HA 0.709 5.048 4.340 -0.001 0.000 0.275 62 L C 0.642 177.565 176.870 0.088 0.000 1.129 62 L CA -0.264 54.688 54.840 0.186 0.000 0.839 62 L CB 0.314 42.333 42.059 -0.066 0.000 1.133 62 L HN 0.284 nan 8.230 nan 0.000 0.453 63 R N 3.714 124.314 120.500 0.165 0.000 2.562 63 R HA 0.506 4.845 4.340 -0.001 0.000 0.298 63 R C -0.087 176.351 176.300 0.230 0.000 0.961 63 R CA -0.666 55.555 56.100 0.201 0.000 0.881 63 R CB 1.398 31.918 30.300 0.366 0.000 1.159 63 R HN 0.917 nan 8.270 nan 0.000 0.450 64 G N 2.587 111.500 108.800 0.188 0.000 2.101 64 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.262 64 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.262 64 G C 0.527 175.538 174.900 0.184 0.000 1.041 64 G CA -0.146 45.057 45.100 0.172 0.000 1.002 64 G HN 0.458 nan 8.290 nan 0.000 0.403 65 R N 2.775 123.372 120.500 0.162 0.000 2.335 65 R HA 0.031 4.370 4.340 -0.001 0.000 0.223 65 R C 2.074 178.441 176.300 0.110 0.000 0.940 65 R CA 0.450 56.636 56.100 0.143 0.000 1.086 65 R CB 0.167 30.526 30.300 0.099 0.000 1.073 65 R HN 0.558 nan 8.270 nan 0.000 0.504 66 G N -0.188 108.676 108.800 0.108 0.000 2.848 66 G HA2 0.118 4.078 3.960 -0.001 0.000 0.208 66 G HA3 0.118 4.078 3.960 -0.001 0.000 0.208 66 G C 1.025 175.972 174.900 0.079 0.000 1.152 66 G CA 0.621 45.772 45.100 0.084 0.000 0.789 66 G HN 0.429 nan 8.290 nan 0.000 0.531 67 G N -0.490 108.363 108.800 0.088 0.000 2.308 67 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.221 67 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.221 67 G C 1.552 176.463 174.900 0.019 0.000 1.032 67 G CA 1.065 46.211 45.100 0.076 0.000 0.623 67 G HN 1.200 nan 8.290 nan 0.000 0.506 68 A N 0.161 123.002 122.820 0.036 0.000 2.007 68 A HA 0.317 4.636 4.320 -0.001 0.000 0.214 68 A C 3.046 180.579 177.584 -0.084 0.000 1.302 68 A CA 4.029 56.082 52.037 0.027 0.000 0.770 68 A CB -1.033 18.015 19.000 0.080 0.000 0.831 68 A HN 2.687 nan 8.150 nan 0.000 0.491 69 G N -3.754 104.993 108.800 -0.089 0.000 2.164 69 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.154 69 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.154 69 G C 0.000 174.862 174.900 -0.064 0.000 1.014 69 G CA 0.085 44.993 45.100 -0.320 0.000 0.683 69 G HN 0.923 nan 8.290 nan 0.000 0.500 70 F N 2.244 122.167 119.950 -0.045 0.000 2.412 70 F HA 0.602 5.129 4.527 -0.001 0.000 0.348 70 F C -1.860 173.946 175.800 0.010 0.000 1.102 70 F CA -2.433 55.566 58.000 -0.002 0.000 1.196 70 F CB 1.226 40.243 39.000 0.028 0.000 1.144 70 F HN -0.101 nan 8.300 nan 0.000 0.541 71 P HA -0.018 nan 4.420 nan 0.000 0.256 71 P C 0.593 177.904 177.300 0.018 0.000 1.189 71 P CA 0.497 63.476 63.100 -0.203 0.000 0.808 71 P CB 0.154 31.614 31.700 -0.400 0.000 0.793 72 T N 0.047 114.573 114.554 -0.047 0.000 2.951 72 T HA -0.087 4.263 4.350 -0.001 0.000 0.268 72 T C 2.059 176.410 174.700 -0.581 0.000 1.073 72 T CA 1.247 63.214 62.100 -0.222 0.000 1.134 72 T CB -0.945 67.743 68.868 -0.300 0.000 0.884 72 T HN 0.325 nan 8.240 nan 0.000 0.479 73 G N 1.868 110.394 108.800 -0.456 0.000 2.459 73 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.217 73 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.217 73 G C 1.414 176.149 174.900 -0.276 0.000 1.183 73 G CA 0.975 45.822 45.100 -0.422 0.000 0.776 73 G HN 0.462 nan 8.290 nan 0.000 0.552 74 L N 0.913 122.018 121.223 -0.197 0.000 2.079 74 L HA 0.012 4.351 4.340 -0.001 0.000 0.210 74 L C 2.634 179.324 176.870 -0.300 0.000 1.081 74 L CA 2.419 57.122 54.840 -0.228 0.000 0.752 74 L CB -0.610 41.387 42.059 -0.103 0.000 0.896 74 L HN 0.283 nan 8.230 nan 0.000 0.433 75 K N -1.480 118.964 120.400 0.074 0.000 2.032 75 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 75 K C 1.935 178.667 176.600 0.221 0.000 1.048 75 K CA 1.931 58.336 56.287 0.197 0.000 0.927 75 K CB -0.349 32.283 32.500 0.220 0.000 0.712 75 K HN 0.394 nan 8.250 nan 0.000 0.441 76 W N 0.877 122.154 121.300 -0.038 0.000 2.425 76 W HA -0.037 4.623 4.660 -0.001 0.000 0.277 76 W C 2.376 178.828 176.519 -0.112 0.000 1.231 76 W CA 1.024 58.345 57.345 -0.040 0.000 1.248 76 W CB -1.241 28.201 29.460 -0.031 0.000 1.117 76 W HN 0.243 nan 8.180 nan 0.000 0.568 77 S N -0.380 115.280 115.700 -0.066 0.000 2.500 77 S HA -0.162 4.308 4.470 -0.001 0.000 0.239 77 S C 1.554 176.033 174.600 -0.202 0.000 0.989 77 S CA 0.830 58.911 58.200 -0.197 0.000 0.951 77 S CB -0.887 62.105 63.200 -0.347 0.000 0.759 77 S HN 0.058 nan 8.310 nan 0.000 0.523 78 F N 1.263 121.263 119.950 0.082 0.000 2.569 78 F HA 0.444 4.970 4.527 -0.001 0.000 0.295 78 F C 1.393 177.204 175.800 0.019 0.000 1.115 78 F CA -0.513 57.502 58.000 0.025 0.000 1.450 78 F CB -0.576 38.406 39.000 -0.029 0.000 1.107 78 F HN 0.147 nan 8.300 nan 0.000 0.563 79 M N 1.853 121.566 119.600 0.188 0.000 2.245 79 M HA 0.050 4.529 4.480 -0.001 0.000 0.335 79 M C -2.072 174.279 176.300 0.085 0.000 1.155 79 M CA -1.606 53.750 55.300 0.093 0.000 1.055 79 M CB -0.666 31.976 32.600 0.070 0.000 1.670 79 M HN -0.220 nan 8.290 nan 0.000 0.447 80 P HA -0.009 nan 4.420 nan 0.000 0.265 80 P C 0.377 177.772 177.300 0.158 0.000 1.187 80 P CA 0.074 63.228 63.100 0.090 0.000 0.766 80 P CB 0.526 32.261 31.700 0.059 0.000 0.820 81 K N 1.905 122.370 120.400 0.110 0.000 1.987 81 K HA -0.010 4.309 4.320 -0.001 0.000 0.222 81 K C 0.232 176.880 176.600 0.081 0.000 1.029 81 K CA 1.607 57.942 56.287 0.079 0.000 1.011 81 K CB -0.514 32.018 32.500 0.053 0.000 0.769 81 K HN 0.479 nan 8.250 nan 0.000 0.444 82 D N 0.905 121.343 120.400 0.062 0.000 2.421 82 D HA 0.116 4.755 4.640 -0.001 0.000 0.254 82 D C -0.265 176.072 176.300 0.061 0.000 1.238 82 D CA -0.138 53.888 54.000 0.044 0.000 0.919 82 D CB 1.255 42.065 40.800 0.017 0.000 1.152 82 D HN 0.297 nan 8.370 nan 0.000 0.552 83 D N 0.458 120.912 120.400 0.090 0.000 2.502 83 D HA 0.101 4.740 4.640 -0.001 0.000 0.232 83 D C 1.413 177.765 176.300 0.088 0.000 1.137 83 D CA 0.176 54.236 54.000 0.099 0.000 0.827 83 D CB 0.684 41.568 40.800 0.140 0.000 1.141 83 D HN 0.569 nan 8.370 nan 0.000 0.517 84 G N 1.135 109.975 108.800 0.066 0.000 2.176 84 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.253 84 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.253 84 G C 0.221 175.158 174.900 0.062 0.000 0.979 84 G CA 0.272 45.395 45.100 0.037 0.000 0.641 84 G HN 0.405 nan 8.290 nan 0.000 0.530 85 K N 0.354 120.839 120.400 0.142 0.000 2.258 85 K HA 0.372 4.691 4.320 -0.001 0.000 0.264 85 K C 0.673 177.402 176.600 0.214 0.000 1.007 85 K CA -0.410 55.989 56.287 0.186 0.000 0.941 85 K CB 0.579 33.215 32.500 0.227 0.000 0.966 85 K HN 0.265 nan 8.250 nan 0.000 0.480 86 Q N 2.720 122.614 119.800 0.157 0.000 2.274 86 Q HA -0.025 4.314 4.340 -0.001 0.000 0.280 86 Q C -1.068 175.063 176.000 0.218 0.000 1.047 86 Q CA 0.952 56.795 55.803 0.067 0.000 0.907 86 Q CB 0.310 29.034 28.738 -0.023 0.000 1.171 86 Q HN 0.456 nan 8.270 nan 0.000 0.381 87 H N 3.168 122.179 119.070 -0.098 0.000 2.499 87 H HA 0.348 4.904 4.556 -0.001 0.000 0.340 87 H C -1.029 174.246 175.328 -0.087 0.000 1.148 87 H CA -0.878 55.162 56.048 -0.013 0.000 1.215 87 H CB 1.054 30.836 29.762 0.032 0.000 1.529 87 H HN 0.619 nan 8.280 nan 0.000 0.510 88 Y N 1.277 121.755 120.300 0.298 0.000 2.429 88 Y HA 0.279 4.828 4.550 -0.001 0.000 0.342 88 Y C -0.507 175.542 175.900 0.248 0.000 1.004 88 Y CA -0.904 57.385 58.100 0.316 0.000 1.075 88 Y CB 1.777 40.447 38.460 0.350 0.000 1.214 88 Y HN 0.368 nan 8.280 nan 0.000 0.455 89 L N 4.170 125.661 121.223 0.446 0.000 2.334 89 L HA 0.739 5.078 4.340 -0.001 0.000 0.276 89 L C -1.398 175.680 176.870 0.347 0.000 1.014 89 L CA -0.371 54.657 54.840 0.312 0.000 0.815 89 L CB 1.098 43.326 42.059 0.282 0.000 1.268 89 L HN 0.564 nan 8.230 nan 0.000 0.428 90 I N 4.033 124.754 120.570 0.252 0.000 2.533 90 I HA 0.292 4.462 4.170 -0.001 0.000 0.290 90 I C -1.098 175.136 176.117 0.195 0.000 1.056 90 I CA -0.560 60.880 61.300 0.234 0.000 1.057 90 I CB 2.000 40.085 38.000 0.142 0.000 1.240 90 I HN 0.553 nan 8.210 nan 0.000 0.423 91 C N 5.150 124.575 119.300 0.208 0.000 2.265 91 C HA 0.308 4.768 4.460 -0.001 0.000 0.332 91 C C 0.704 175.793 174.990 0.166 0.000 1.248 91 C CA -0.517 58.611 59.018 0.183 0.000 1.727 91 C CB -0.407 27.443 27.740 0.183 0.000 2.348 91 C HN 0.765 nan 8.230 nan 0.000 0.519 92 N N 3.686 122.463 118.700 0.129 0.000 3.178 92 N HA 0.247 4.986 4.740 -0.001 0.000 0.300 92 N C 0.583 176.162 175.510 0.115 0.000 1.242 92 N CA 0.077 53.185 53.050 0.096 0.000 1.192 92 N CB 0.344 38.859 38.487 0.046 0.000 1.463 92 N HN 0.751 nan 8.380 nan 0.000 0.539 93 A N 1.515 124.427 122.820 0.154 0.000 2.579 93 A HA 0.072 4.391 4.320 -0.001 0.000 0.273 93 A C 0.704 178.351 177.584 0.105 0.000 1.363 93 A CA -0.388 51.734 52.037 0.141 0.000 0.953 93 A CB -0.407 18.685 19.000 0.154 0.000 1.034 93 A HN 0.546 nan 8.150 nan 0.000 0.536 94 D N 0.625 121.095 120.400 0.116 0.000 3.134 94 D HA 0.055 4.694 4.640 -0.001 0.000 0.248 94 D C 0.366 176.638 176.300 -0.047 0.000 1.273 94 D CA -0.217 53.825 54.000 0.071 0.000 0.904 94 D CB -0.275 40.623 40.800 0.164 0.000 1.089 94 D HN 0.546 nan 8.370 nan 0.000 0.478 95 E N 0.222 120.376 120.200 -0.075 0.000 2.159 95 E HA 0.098 4.448 4.350 -0.001 0.000 0.272 95 E C -0.426 176.137 176.600 -0.063 0.000 1.138 95 E CA 0.037 56.422 56.400 -0.024 0.000 0.915 95 E CB 0.309 30.067 29.700 0.097 0.000 1.028 95 E HN 0.147 nan 8.360 nan 0.000 0.423 96 S N 3.535 119.239 115.700 0.008 0.000 3.067 96 S HA 0.037 4.506 4.470 -0.001 0.000 0.253 96 S C -0.288 174.474 174.600 0.270 0.000 0.942 96 S CA -0.599 57.655 58.200 0.089 0.000 1.197 96 S CB 0.423 63.667 63.200 0.075 0.000 1.143 96 S HN 0.646 nan 8.310 nan 0.000 0.638 97 E N 3.148 123.492 120.200 0.240 0.000 2.130 97 E HA 0.296 4.646 4.350 -0.001 0.000 0.284 97 E C -2.820 173.864 176.600 0.140 0.000 1.018 97 E CA -2.516 54.100 56.400 0.359 0.000 0.817 97 E CB 0.684 30.604 29.700 0.368 0.000 1.078 97 E HN -0.019 nan 8.360 nan 0.000 0.396 98 P HA -0.041 nan 4.420 nan 0.000 0.261 98 P C 0.429 177.732 177.300 0.005 0.000 1.165 98 P CA 1.254 64.268 63.100 -0.143 0.000 0.759 98 P CB 0.536 31.958 31.700 -0.463 0.000 0.772 99 G N 1.707 110.564 108.800 0.095 0.000 2.176 99 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.253 99 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.253 99 G C 0.278 175.287 174.900 0.182 0.000 0.979 99 G CA 0.214 45.419 45.100 0.174 0.000 0.641 99 G HN 0.824 nan 8.290 nan 0.000 0.530 100 S N -0.013 115.786 115.700 0.164 0.000 2.456 100 S HA 0.748 5.217 4.470 -0.001 0.000 0.316 100 S C 0.092 174.795 174.600 0.171 0.000 1.089 100 S CA -0.049 58.175 58.200 0.040 0.000 1.101 100 S CB 0.497 63.733 63.200 0.060 0.000 0.995 100 S HN 1.305 nan 8.310 nan 0.000 0.468 101 F N 3.136 123.162 119.950 0.127 0.000 2.856 101 F HA 0.378 4.905 4.527 -0.001 0.000 0.333 101 F C 0.976 176.873 175.800 0.162 0.000 1.200 101 F CA -0.875 57.213 58.000 0.147 0.000 1.128 101 F CB -0.586 38.496 39.000 0.137 0.000 1.172 101 F HN 0.562 nan 8.300 nan 0.000 0.511 102 K N 0.119 120.517 120.400 -0.003 0.000 2.026 102 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 102 K C 0.715 177.463 176.600 0.247 0.000 1.048 102 K CA 2.077 58.414 56.287 0.084 0.000 0.929 102 K CB -0.506 31.950 32.500 -0.073 0.000 0.713 102 K HN 0.087 nan 8.250 nan 0.000 0.439 103 D N 1.052 121.565 120.400 0.190 0.000 2.263 103 D HA -0.163 4.477 4.640 -0.001 0.000 0.208 103 D C 1.994 178.392 176.300 0.163 0.000 0.971 103 D CA 1.059 55.178 54.000 0.198 0.000 0.867 103 D CB -0.179 40.735 40.800 0.190 0.000 0.929 103 D HN 0.381 nan 8.370 nan 0.000 0.492 104 R N 0.171 120.721 120.500 0.084 0.000 2.082 104 R HA -0.210 4.129 4.340 -0.001 0.000 0.234 104 R C 1.974 178.056 176.300 -0.364 0.000 1.136 104 R CA 1.423 57.319 56.100 -0.340 0.000 0.935 104 R CB -0.559 29.269 30.300 -0.787 0.000 0.842 104 R HN 0.142 nan 8.270 nan 0.000 0.430 105 Y N 0.350 120.654 120.300 0.006 0.000 2.373 105 Y HA 0.015 4.565 4.550 -0.001 0.000 0.293 105 Y C 2.104 177.896 175.900 -0.180 0.000 1.129 105 Y CA 0.704 58.738 58.100 -0.109 0.000 1.226 105 Y CB -0.124 38.278 38.460 -0.097 0.000 1.000 105 Y HN 0.090 nan 8.280 nan 0.000 0.549 106 I N -0.737 119.866 120.570 0.056 0.000 2.361 106 I HA -0.295 3.875 4.170 -0.001 0.000 0.251 106 I C 1.907 178.025 176.117 0.002 0.000 1.133 106 I CA 1.290 62.607 61.300 0.028 0.000 1.413 106 I CB -0.224 37.864 38.000 0.147 0.000 1.073 106 I HN 0.252 nan 8.210 nan 0.000 0.424 107 L N -0.033 121.185 121.223 -0.008 0.000 2.049 107 L HA -0.147 4.192 4.340 -0.001 0.000 0.203 107 L C 2.434 179.247 176.870 -0.095 0.000 1.074 107 L CA 1.227 56.046 54.840 -0.035 0.000 0.749 107 L CB -0.517 41.536 42.059 -0.010 0.000 0.907 107 L HN 0.149 nan 8.230 nan 0.000 0.439 108 E N -0.064 120.049 120.200 -0.144 0.000 2.160 108 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 108 E C 1.076 177.559 176.600 -0.195 0.000 0.991 108 E CA 1.393 57.671 56.400 -0.202 0.000 0.810 108 E CB 0.116 29.691 29.700 -0.208 0.000 0.742 108 E HN 0.491 nan 8.360 nan 0.000 0.466 109 D N -1.261 119.093 120.400 -0.076 0.000 2.482 109 D HA -0.019 4.620 4.640 -0.001 0.000 0.251 109 D C 0.712 177.085 176.300 0.121 0.000 1.073 109 D CA 0.457 54.476 54.000 0.032 0.000 0.892 109 D CB 1.241 42.049 40.800 0.012 0.000 1.202 109 D HN 0.093 nan 8.370 nan 0.000 0.496 110 V N -1.558 118.379 119.914 0.038 0.000 2.711 110 V HA 0.383 4.502 4.120 -0.001 0.000 0.335 110 V C -2.306 173.761 176.094 -0.045 0.000 1.235 110 V CA -1.186 61.140 62.300 0.044 0.000 1.250 110 V CB 1.281 33.141 31.823 0.063 0.000 1.469 110 V HN -0.241 nan 8.190 nan 0.000 0.646 111 P HA -0.153 nan 4.420 nan 0.000 0.216 111 P C 1.493 178.662 177.300 -0.219 0.000 1.153 111 P CA 1.840 64.857 63.100 -0.139 0.000 0.858 111 P CB -0.045 31.541 31.700 -0.189 0.000 0.789 112 H N -1.150 117.783 119.070 -0.229 0.000 2.422 112 H HA -0.107 4.449 4.556 -0.001 0.000 0.298 112 H C 1.941 176.824 175.328 -0.741 0.000 1.098 112 H CA 1.099 56.880 56.048 -0.444 0.000 1.315 112 H CB -0.785 28.602 29.762 -0.626 0.000 1.382 112 H HN 0.080 nan 8.280 nan 0.000 0.523 113 L N 0.844 121.720 121.223 -0.578 0.000 2.042 113 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 113 L C 2.397 179.224 176.870 -0.071 0.000 1.076 113 L CA 1.293 55.975 54.840 -0.263 0.000 0.749 113 L CB -0.916 41.117 42.059 -0.043 0.000 0.893 113 L HN 0.186 nan 8.230 nan 0.000 0.432 114 L N -0.955 120.244 121.223 -0.041 0.000 1.994 114 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 114 L C 2.565 179.487 176.870 0.087 0.000 1.071 114 L CA 1.889 56.756 54.840 0.045 0.000 0.745 114 L CB -0.246 41.838 42.059 0.043 0.000 0.892 114 L HN 0.320 nan 8.230 nan 0.000 0.431 115 I N 0.004 120.617 120.570 0.073 0.000 2.151 115 I HA -0.387 3.783 4.170 -0.001 0.000 0.243 115 I C 2.505 178.794 176.117 0.286 0.000 1.080 115 I CA 1.890 63.310 61.300 0.200 0.000 1.339 115 I CB -0.432 37.725 38.000 0.263 0.000 1.039 115 I HN 0.423 nan 8.210 nan 0.000 0.409 116 E N 1.064 121.354 120.200 0.151 0.000 2.118 116 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 116 E C 2.247 178.957 176.600 0.184 0.000 0.992 116 E CA 1.385 57.879 56.400 0.157 0.000 0.804 116 E CB -0.207 29.456 29.700 -0.062 0.000 0.741 116 E HN 0.516 nan 8.360 nan 0.000 0.458 117 G N 0.738 109.630 108.800 0.153 0.000 2.421 117 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 117 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 117 G C 1.558 176.568 174.900 0.183 0.000 1.171 117 G CA 0.968 46.165 45.100 0.162 0.000 0.775 117 G HN 0.205 nan 8.290 nan 0.000 0.543 118 M N 0.093 119.835 119.600 0.236 0.000 2.213 118 M HA 0.074 4.553 4.480 -0.001 0.000 0.263 118 M C 2.525 178.953 176.300 0.214 0.000 1.062 118 M CA 0.930 56.398 55.300 0.281 0.000 1.105 118 M CB -0.379 32.470 32.600 0.416 0.000 1.385 118 M HN 0.202 nan 8.290 nan 0.000 0.417 119 I N 0.470 121.241 120.570 0.336 0.000 2.127 119 I HA -0.323 3.846 4.170 -0.001 0.000 0.241 119 I C 2.339 178.455 176.117 -0.001 0.000 1.075 119 I CA 1.456 62.881 61.300 0.208 0.000 1.334 119 I CB -0.614 37.663 38.000 0.462 0.000 1.040 119 I HN 0.289 nan 8.210 nan 0.000 0.405 120 L N 0.821 122.082 121.223 0.063 0.000 1.971 120 L HA -0.260 4.080 4.340 -0.001 0.000 0.215 120 L C 2.925 179.744 176.870 -0.085 0.000 1.072 120 L CA 1.747 56.602 54.840 0.026 0.000 0.758 120 L CB -0.939 41.172 42.059 0.087 0.000 0.889 120 L HN 0.275 nan 8.230 nan 0.000 0.433 121 A N 0.206 122.947 122.820 -0.131 0.000 1.940 121 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 121 A C 2.369 179.625 177.584 -0.545 0.000 1.176 121 A CA 1.830 53.568 52.037 -0.500 0.000 0.631 121 A CB -1.261 17.536 19.000 -0.338 0.000 0.814 121 A HN 0.505 nan 8.150 nan 0.000 0.446 122 G N -1.503 107.047 108.800 -0.416 0.000 2.453 122 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.215 122 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.215 122 G C 1.539 176.248 174.900 -0.317 0.000 1.201 122 G CA 1.220 46.033 45.100 -0.479 0.000 0.784 122 G HN 0.551 nan 8.290 nan 0.000 0.545 123 Y N 2.297 122.225 120.300 -0.621 0.000 2.151 123 Y HA -0.135 4.415 4.550 -0.001 0.000 0.284 123 Y C 2.905 178.491 175.900 -0.523 0.000 1.166 123 Y CA 1.346 58.837 58.100 -1.014 0.000 1.163 123 Y CB -0.594 37.216 38.460 -1.084 0.000 0.974 123 Y HN 0.256 nan 8.280 nan 0.000 0.511 124 A N 0.595 123.143 122.820 -0.454 0.000 1.940 124 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 124 A C 2.090 179.464 177.584 -0.350 0.000 1.176 124 A CA 2.091 53.889 52.037 -0.399 0.000 0.631 124 A CB -1.306 17.500 19.000 -0.324 0.000 0.814 124 A HN 0.722 nan 8.150 nan 0.000 0.446 125 I N -6.445 113.914 120.570 -0.353 0.000 4.025 125 I HA 0.462 4.632 4.170 -0.001 0.000 0.336 125 I C 0.300 176.407 176.117 -0.016 0.000 1.390 125 I CA -0.413 60.784 61.300 -0.172 0.000 1.099 125 I CB 0.354 38.230 38.000 -0.206 0.000 1.049 125 I HN 0.073 nan 8.210 nan 0.000 0.394 126 R N 1.251 121.677 120.500 -0.124 0.000 3.322 126 R HA -0.107 4.232 4.340 -0.001 0.000 0.266 126 R C -0.235 176.066 176.300 0.001 0.000 1.072 126 R CA 0.848 56.900 56.100 -0.082 0.000 0.715 126 R CB -2.361 27.804 30.300 -0.224 0.000 1.199 126 R HN 0.629 nan 8.270 nan 0.000 0.421 127 A N 0.075 122.967 122.820 0.119 0.000 2.273 127 A HA 0.461 4.780 4.320 -0.001 0.000 0.320 127 A C 1.353 179.088 177.584 0.252 0.000 1.358 127 A CA 0.066 52.209 52.037 0.177 0.000 0.910 127 A CB 0.668 19.780 19.000 0.187 0.000 1.159 127 A HN 0.413 nan 8.150 nan 0.000 0.526 128 T N -0.141 114.501 114.554 0.145 0.000 3.085 128 T HA 0.163 4.513 4.350 -0.001 0.000 0.263 128 T C 0.306 175.125 174.700 0.198 0.000 1.127 128 T CA 0.962 63.119 62.100 0.096 0.000 1.103 128 T CB -0.306 68.543 68.868 -0.032 0.000 0.921 128 T HN 0.461 nan 8.240 nan 0.000 0.510 129 V N 0.158 120.202 119.914 0.217 0.000 2.777 129 V HA 0.726 4.846 4.120 -0.001 0.000 0.306 129 V C 0.145 176.391 176.094 0.254 0.000 1.112 129 V CA -0.644 61.710 62.300 0.090 0.000 0.917 129 V CB 1.836 33.698 31.823 0.065 0.000 1.018 129 V HN 0.533 nan 8.190 nan 0.000 0.426 130 G N 2.828 111.613 108.800 -0.024 0.000 2.481 130 G HA2 0.733 4.693 3.960 -0.001 0.000 0.315 130 G HA3 0.733 4.693 3.960 -0.001 0.000 0.315 130 G C -2.014 172.851 174.900 -0.058 0.000 1.231 130 G CA -0.454 44.741 45.100 0.157 0.000 0.968 130 G HN 0.449 nan 8.290 nan 0.000 0.482 131 Y N -0.450 119.996 120.300 0.243 0.000 2.485 131 Y HA 0.597 5.147 4.550 -0.001 0.000 0.345 131 Y C 0.261 176.272 175.900 0.186 0.000 0.998 131 Y CA -0.802 57.436 58.100 0.229 0.000 1.059 131 Y CB 2.523 41.138 38.460 0.257 0.000 1.234 131 Y HN 0.276 nan 8.280 nan 0.000 0.461 132 I N 2.850 123.616 120.570 0.326 0.000 2.382 132 I HA 0.169 4.339 4.170 -0.001 0.000 0.286 132 I C -1.364 174.914 176.117 0.268 0.000 1.002 132 I CA -0.863 60.586 61.300 0.249 0.000 1.135 132 I CB 1.231 39.328 38.000 0.161 0.000 1.288 132 I HN 0.550 nan 8.210 nan 0.000 0.448 133 Y N 8.031 128.404 120.300 0.122 0.000 2.454 133 Y HA 0.464 5.013 4.550 -0.001 0.000 0.345 133 Y C -0.141 175.794 175.900 0.059 0.000 0.970 133 Y CA -0.667 57.481 58.100 0.079 0.000 1.204 133 Y CB 0.876 39.328 38.460 -0.014 0.000 1.122 133 Y HN 0.354 nan 8.280 nan 0.000 0.514 134 V N 5.521 125.388 119.914 -0.080 0.000 2.483 134 V HA 0.600 4.719 4.120 -0.001 0.000 0.295 134 V C -0.340 175.646 176.094 -0.180 0.000 1.035 134 V CA -1.251 61.025 62.300 -0.040 0.000 0.896 134 V CB 1.374 33.219 31.823 0.036 0.000 0.986 134 V HN 0.816 nan 8.190 nan 0.000 0.447 135 R N 3.019 123.408 120.500 -0.186 0.000 2.585 135 R HA 0.299 4.639 4.340 -0.001 0.000 0.275 135 R C 0.932 177.140 176.300 -0.153 0.000 1.018 135 R CA 0.358 56.332 56.100 -0.210 0.000 1.072 135 R CB 0.339 30.441 30.300 -0.330 0.000 0.953 135 R HN 1.021 nan 8.270 nan 0.000 0.419 136 G N 1.810 110.546 108.800 -0.106 0.000 3.094 136 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.208 136 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.208 136 G C 0.350 175.244 174.900 -0.011 0.000 1.189 136 G CA -0.097 44.970 45.100 -0.055 0.000 0.856 136 G HN 0.790 nan 8.290 nan 0.000 0.510 137 E N -0.953 119.245 120.200 -0.003 0.000 2.447 137 E HA 0.155 4.505 4.350 -0.001 0.000 0.204 137 E C -0.171 176.549 176.600 0.199 0.000 0.977 137 E CA -0.302 56.135 56.400 0.063 0.000 0.950 137 E CB 0.277 30.003 29.700 0.043 0.000 0.975 137 E HN 0.290 nan 8.360 nan 0.000 0.496 138 Y N 1.428 121.704 120.300 -0.041 0.000 2.570 138 Y HA 0.156 4.705 4.550 -0.001 0.000 0.336 138 Y C 1.438 177.297 175.900 -0.068 0.000 1.284 138 Y CA -0.664 57.400 58.100 -0.061 0.000 1.761 138 Y CB -0.194 38.230 38.460 -0.060 0.000 1.724 138 Y HN -0.058 nan 8.280 nan 0.000 0.455 139 R N 1.960 122.497 120.500 0.061 0.000 2.075 139 R HA -0.152 4.187 4.340 -0.001 0.000 0.230 139 R C 2.273 178.544 176.300 -0.048 0.000 1.140 139 R CA 2.038 58.137 56.100 -0.001 0.000 0.928 139 R CB -0.260 30.030 30.300 -0.017 0.000 0.834 139 R HN 0.506 nan 8.270 nan 0.000 0.429 140 R N -0.135 120.307 120.500 -0.097 0.000 2.097 140 R HA -0.146 4.193 4.340 -0.001 0.000 0.236 140 R C 2.121 178.322 176.300 -0.165 0.000 1.135 140 R CA 2.277 58.284 56.100 -0.155 0.000 0.934 140 R CB -0.838 29.343 30.300 -0.199 0.000 0.846 140 R HN 0.368 nan 8.270 nan 0.000 0.431 141 A N 0.182 122.899 122.820 -0.172 0.000 1.948 141 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 141 A C 2.348 179.895 177.584 -0.061 0.000 1.177 141 A CA 2.022 53.979 52.037 -0.133 0.000 0.636 141 A CB -0.977 17.953 19.000 -0.116 0.000 0.815 141 A HN 0.615 nan 8.150 nan 0.000 0.449 142 A N -0.028 122.776 122.820 -0.027 0.000 1.855 142 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 142 A C 1.798 179.357 177.584 -0.042 0.000 1.191 142 A CA 1.741 53.768 52.037 -0.017 0.000 0.613 142 A CB -0.594 18.402 19.000 -0.006 0.000 0.829 142 A HN 0.450 nan 8.150 nan 0.000 0.442 143 D N -0.336 120.027 120.400 -0.062 0.000 2.104 143 D HA -0.142 4.497 4.640 -0.001 0.000 0.194 143 D C 2.157 178.404 176.300 -0.089 0.000 0.994 143 D CA 1.029 54.987 54.000 -0.070 0.000 0.830 143 D CB -0.336 40.413 40.800 -0.084 0.000 0.959 143 D HN 0.237 nan 8.370 nan 0.000 0.452 144 R N 0.304 120.720 120.500 -0.141 0.000 2.081 144 R HA -0.016 4.323 4.340 -0.001 0.000 0.235 144 R C 2.588 178.825 176.300 -0.106 0.000 1.131 144 R CA 0.244 56.238 56.100 -0.176 0.000 0.960 144 R CB -0.932 29.206 30.300 -0.270 0.000 0.856 144 R HN 0.299 nan 8.270 nan 0.000 0.436 145 L N 0.643 121.816 121.223 -0.085 0.000 1.994 145 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 145 L C 2.459 179.300 176.870 -0.050 0.000 1.071 145 L CA 1.521 56.322 54.840 -0.065 0.000 0.745 145 L CB -0.351 41.691 42.059 -0.029 0.000 0.892 145 L HN 0.130 nan 8.230 nan 0.000 0.431 146 E N -0.424 119.758 120.200 -0.030 0.000 2.048 146 E HA -0.287 4.062 4.350 -0.001 0.000 0.202 146 E C 2.170 178.766 176.600 -0.006 0.000 1.021 146 E CA 1.544 57.935 56.400 -0.014 0.000 0.825 146 E CB -0.089 29.606 29.700 -0.009 0.000 0.756 146 E HN 0.257 nan 8.360 nan 0.000 0.454 147 Q N -0.222 119.578 119.800 -0.000 0.000 2.012 147 Q HA -0.270 4.070 4.340 -0.001 0.000 0.211 147 Q C 2.223 178.254 176.000 0.052 0.000 1.009 147 Q CA 2.077 57.904 55.803 0.039 0.000 0.866 147 Q CB -1.023 27.755 28.738 0.066 0.000 0.945 147 Q HN 0.407 nan 8.270 nan 0.000 0.414 148 A N 0.607 123.425 122.820 -0.003 0.000 1.948 148 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 148 A C 2.169 179.732 177.584 -0.035 0.000 1.177 148 A CA 1.634 53.596 52.037 -0.125 0.000 0.636 148 A CB -0.794 17.905 19.000 -0.502 0.000 0.815 148 A HN 0.430 nan 8.150 nan 0.000 0.449 149 I N -0.978 119.572 120.570 -0.034 0.000 2.394 149 I HA -0.229 3.941 4.170 -0.001 0.000 0.251 149 I C 2.415 178.545 176.117 0.022 0.000 1.136 149 I CA 1.279 62.574 61.300 -0.007 0.000 1.425 149 I CB -0.290 37.685 38.000 -0.042 0.000 1.079 149 I HN 0.339 nan 8.210 nan 0.000 0.425 150 K N 0.844 121.265 120.400 0.035 0.000 2.031 150 K HA -0.124 4.195 4.320 -0.001 0.000 0.205 150 K C 1.950 178.592 176.600 0.069 0.000 1.049 150 K CA 1.154 57.464 56.287 0.039 0.000 0.939 150 K CB -0.135 32.387 32.500 0.037 0.000 0.717 150 K HN 0.317 nan 8.250 nan 0.000 0.438 151 E N 0.901 121.174 120.200 0.121 0.000 2.065 151 E HA -0.243 4.106 4.350 -0.001 0.000 0.201 151 E C 2.054 178.749 176.600 0.157 0.000 1.016 151 E CA 1.528 58.022 56.400 0.157 0.000 0.818 151 E CB -0.217 29.636 29.700 0.255 0.000 0.749 151 E HN 0.328 nan 8.360 nan 0.000 0.453 152 A N 1.143 124.097 122.820 0.222 0.000 1.969 152 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 152 A C 2.082 179.709 177.584 0.071 0.000 1.169 152 A CA 1.338 53.485 52.037 0.184 0.000 0.635 152 A CB -0.399 18.741 19.000 0.234 0.000 0.810 152 A HN 0.072 nan 8.150 nan 0.000 0.445 153 R N -0.516 120.004 120.500 0.034 0.000 2.092 153 R HA -0.048 4.291 4.340 -0.001 0.000 0.231 153 R C 2.281 178.552 176.300 -0.048 0.000 1.119 153 R CA 1.153 57.237 56.100 -0.027 0.000 0.970 153 R CB -0.335 29.947 30.300 -0.031 0.000 0.864 153 R HN 0.490 nan 8.270 nan 0.000 0.440 154 A N 1.549 124.357 122.820 -0.020 0.000 1.821 154 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 154 A C 1.695 179.226 177.584 -0.089 0.000 1.216 154 A CA 1.233 53.248 52.037 -0.037 0.000 0.615 154 A CB -0.534 18.464 19.000 -0.003 0.000 0.862 154 A HN 0.268 nan 8.150 nan 0.000 0.450 155 R N 0.011 120.465 120.500 -0.077 0.000 2.421 155 R HA -0.013 4.326 4.340 -0.001 0.000 0.208 155 R C 1.122 177.142 176.300 -0.467 0.000 1.103 155 R CA 0.844 56.834 56.100 -0.182 0.000 1.065 155 R CB -1.244 29.029 30.300 -0.046 0.000 0.839 155 R HN 1.196 nan 8.270 nan 0.000 0.480 156 G N 0.384 108.953 108.800 -0.385 0.000 2.136 156 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.242 156 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.242 156 G C 0.210 174.711 174.900 -0.666 0.000 0.989 156 G CA 0.015 44.831 45.100 -0.473 0.000 0.682 156 G HN 0.417 nan 8.290 nan 0.000 0.522 157 Y N -0.440 119.638 120.300 -0.370 0.000 2.511 157 Y HA 0.543 5.092 4.550 -0.001 0.000 0.279 157 Y C 1.537 177.319 175.900 -0.196 0.000 1.157 157 Y CA 0.370 58.199 58.100 -0.452 0.000 1.300 157 Y CB 0.460 38.475 38.460 -0.742 0.000 1.052 157 Y HN 0.300 nan 8.280 nan 0.000 0.529 158 L N -0.847 120.341 121.223 -0.059 0.000 2.431 158 L HA 0.669 5.008 4.340 -0.001 0.000 0.266 158 L C 0.372 177.186 176.870 -0.093 0.000 0.978 158 L CA -0.390 54.433 54.840 -0.029 0.000 0.822 158 L CB 2.130 44.166 42.059 -0.038 0.000 1.310 158 L HN 0.276 nan 8.230 nan 0.000 0.409 159 G N 2.385 111.128 108.800 -0.095 0.000 2.445 159 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.212 159 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.212 159 G C 0.421 175.259 174.900 -0.104 0.000 1.217 159 G CA 0.175 45.207 45.100 -0.113 0.000 1.002 159 G HN 0.866 nan 8.290 nan 0.000 0.574 160 K N -0.784 119.560 120.400 -0.093 0.000 2.413 160 K HA -0.346 3.973 4.320 -0.001 0.000 0.205 160 K C 0.837 177.394 176.600 -0.072 0.000 0.830 160 K CA 2.610 58.851 56.287 -0.078 0.000 0.991 160 K CB -0.458 31.997 32.500 -0.075 0.000 1.171 160 K HN 1.005 nan 8.250 nan 0.000 0.553 161 N N 0.021 118.679 118.700 -0.071 0.000 3.153 161 N HA 0.176 4.915 4.740 -0.001 0.000 0.208 161 N C -1.295 174.202 175.510 -0.022 0.000 1.462 161 N CA -0.267 52.763 53.050 -0.034 0.000 0.754 161 N CB 0.643 39.117 38.487 -0.021 0.000 1.558 161 N HN 0.184 nan 8.380 nan 0.000 0.605 162 L N 2.400 123.635 121.223 0.020 0.000 2.559 162 L HA 0.018 4.357 4.340 -0.001 0.000 0.282 162 L C 0.674 177.647 176.870 0.171 0.000 1.232 162 L CA 0.541 55.407 54.840 0.042 0.000 0.885 162 L CB -0.344 41.910 42.059 0.324 0.000 1.131 162 L HN 0.523 nan 8.230 nan 0.000 0.498 163 F N 1.706 121.647 119.950 -0.014 0.000 3.105 163 F HA -0.288 4.238 4.527 -0.001 0.000 0.280 163 F C 1.599 177.390 175.800 -0.015 0.000 0.894 163 F CA 0.857 58.849 58.000 -0.014 0.000 0.992 163 F CB -2.188 36.822 39.000 0.017 0.000 1.047 163 F HN 0.858 nan 8.300 nan 0.000 0.607 164 G N -1.227 107.620 108.800 0.078 0.000 2.302 164 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.263 164 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.263 164 G C 0.483 175.429 174.900 0.077 0.000 0.995 164 G CA 0.701 45.834 45.100 0.055 0.000 0.622 164 G HN 0.824 nan 8.290 nan 0.000 0.538 165 T N 1.817 116.446 114.554 0.124 0.000 2.907 165 T HA 0.419 4.768 4.350 -0.001 0.000 0.298 165 T C 1.083 175.863 174.700 0.135 0.000 1.017 165 T CA 0.564 62.730 62.100 0.110 0.000 1.118 165 T CB 0.528 69.447 68.868 0.085 0.000 0.948 165 T HN 0.369 nan 8.240 nan 0.000 0.531 166 D N 3.890 124.366 120.400 0.125 0.000 2.644 166 D HA 0.030 4.669 4.640 -0.001 0.000 0.252 166 D C -0.214 176.210 176.300 0.207 0.000 1.254 166 D CA -0.178 53.898 54.000 0.126 0.000 0.884 166 D CB -0.888 39.969 40.800 0.094 0.000 1.034 166 D HN 0.325 nan 8.370 nan 0.000 0.473 167 F N 1.123 121.112 119.950 0.065 0.000 2.482 167 F HA 0.476 5.003 4.527 -0.001 0.000 0.331 167 F C -0.655 175.205 175.800 0.100 0.000 1.115 167 F CA -1.041 57.014 58.000 0.091 0.000 0.955 167 F CB 1.757 40.816 39.000 0.099 0.000 1.136 167 F HN -0.193 nan 8.300 nan 0.000 0.452 168 S N 5.778 121.110 115.700 -0.613 0.000 2.568 168 S HA 0.773 5.242 4.470 -0.001 0.000 0.302 168 S C -1.637 172.593 174.600 -0.616 0.000 1.082 168 S CA -0.615 57.313 58.200 -0.454 0.000 1.009 168 S CB 2.101 65.172 63.200 -0.215 0.000 1.069 168 S HN 0.574 nan 8.310 nan 0.000 0.500 169 F N 1.735 121.400 119.950 -0.475 0.000 2.911 169 F HA 0.413 4.940 4.527 -0.001 0.000 0.349 169 F C -1.728 173.967 175.800 -0.175 0.000 1.222 169 F CA -0.758 57.040 58.000 -0.337 0.000 1.164 169 F CB 1.212 40.057 39.000 -0.258 0.000 1.454 169 F HN 0.593 nan 8.300 nan 0.000 0.616 170 D N 3.773 123.813 120.400 -0.600 0.000 2.419 170 D HA 0.710 5.350 4.640 -0.001 0.000 0.234 170 D C -1.646 174.085 176.300 -0.949 0.000 1.014 170 D CA -0.216 53.398 54.000 -0.643 0.000 0.919 170 D CB 2.299 42.851 40.800 -0.412 0.000 1.366 170 D HN 0.389 nan 8.370 nan 0.000 0.490 171 L N 2.329 123.057 121.223 -0.826 0.000 2.362 171 L HA 0.445 4.785 4.340 -0.001 0.000 0.271 171 L C -0.566 175.824 176.870 -0.800 0.000 1.002 171 L CA -0.614 53.784 54.840 -0.736 0.000 0.818 171 L CB 1.877 43.700 42.059 -0.394 0.000 1.298 171 L HN 0.418 nan 8.230 nan 0.000 0.420 172 H N 1.619 120.548 119.070 -0.235 0.000 2.717 172 H HA 0.602 5.158 4.556 -0.001 0.000 0.366 172 H C -1.140 174.216 175.328 0.048 0.000 1.132 172 H CA -0.726 55.258 56.048 -0.106 0.000 1.180 172 H CB 2.384 32.063 29.762 -0.138 0.000 1.678 172 H HN 0.199 nan 8.280 nan 0.000 0.537 173 V N 2.414 122.440 119.914 0.186 0.000 2.370 173 V HA 0.090 4.209 4.120 -0.001 0.000 0.283 173 V C -0.220 175.980 176.094 0.177 0.000 1.023 173 V CA -0.438 61.961 62.300 0.164 0.000 0.857 173 V CB 0.986 32.854 31.823 0.074 0.000 0.985 173 V HN 0.736 nan 8.190 nan 0.000 0.443 174 H N 5.566 124.705 119.070 0.115 0.000 2.581 174 H HA 0.506 5.062 4.556 -0.001 0.000 0.308 174 H C 0.156 175.366 175.328 -0.196 0.000 1.040 174 H CA -0.704 55.359 56.048 0.026 0.000 1.231 174 H CB 0.547 30.377 29.762 0.114 0.000 1.396 174 H HN 0.563 nan 8.280 nan 0.000 0.467 175 R N 3.471 123.907 120.500 -0.107 0.000 2.390 175 R HA 0.251 4.591 4.340 -0.001 0.000 0.291 175 R C 0.526 176.708 176.300 -0.197 0.000 1.070 175 R CA -0.202 55.799 56.100 -0.164 0.000 1.014 175 R CB 1.338 31.569 30.300 -0.115 0.000 1.007 175 R HN 0.688 nan 8.270 nan 0.000 0.466 176 G N 0.451 109.005 108.800 -0.410 0.000 2.494 176 G HA2 0.410 4.370 3.960 -0.001 0.000 0.270 176 G HA3 0.410 4.370 3.960 -0.001 0.000 0.270 176 G C -0.239 174.620 174.900 -0.068 0.000 1.423 176 G CA -0.066 44.861 45.100 -0.290 0.000 1.055 176 G HN 0.608 nan 8.290 nan 0.000 0.536 177 A N -1.734 121.094 122.820 0.013 0.000 2.579 177 A HA 0.624 4.944 4.320 -0.001 0.000 0.254 177 A C 0.623 178.230 177.584 0.038 0.000 0.873 177 A CA 0.945 52.994 52.037 0.020 0.000 1.106 177 A CB -0.270 18.748 19.000 0.031 0.000 1.222 177 A HN 2.474 nan 8.150 nan 0.000 0.470 178 G N -0.316 108.510 108.800 0.043 0.000 2.846 178 G HA2 0.468 4.428 3.960 -0.001 0.000 0.254 178 G HA3 0.468 4.428 3.960 -0.001 0.000 0.254 178 G C -0.112 174.840 174.900 0.085 0.000 1.017 178 G CA 0.007 45.143 45.100 0.061 0.000 1.188 178 G HN 2.244 nan 8.290 nan 0.000 0.518 179 A N 2.124 125.004 122.820 0.099 0.000 2.483 179 A HA 0.628 4.947 4.320 -0.001 0.000 0.298 179 A C 0.223 177.879 177.584 0.121 0.000 1.052 179 A CA 0.661 52.758 52.037 0.101 0.000 0.978 179 A CB -0.165 18.874 19.000 0.066 0.000 1.506 179 A HN 1.831 nan 8.150 nan 0.000 0.388 180 Y N 3.077 123.388 120.300 0.019 0.000 2.133 180 Y HA -0.330 4.219 4.550 -0.001 0.000 0.279 180 Y C 1.684 177.600 175.900 0.026 0.000 1.209 180 Y CA 3.019 61.145 58.100 0.043 0.000 1.152 180 Y CB -0.037 38.432 38.460 0.016 0.000 0.961 180 Y HN 0.719 nan 8.280 nan 0.000 0.512 181 I N 0.226 120.888 120.570 0.153 0.000 2.423 181 I HA -0.309 3.861 4.170 -0.001 0.000 0.254 181 I C 2.009 178.069 176.117 -0.095 0.000 1.151 181 I CA 1.209 62.540 61.300 0.053 0.000 1.421 181 I CB -0.950 37.095 38.000 0.075 0.000 1.079 181 I HN 0.467 nan 8.210 nan 0.000 0.431 182 C N 1.159 120.399 119.300 -0.100 0.000 2.421 182 C HA -0.015 4.445 4.460 -0.001 0.000 0.296 182 C C 2.613 177.425 174.990 -0.296 0.000 1.470 182 C CA 0.756 59.653 59.018 -0.202 0.000 1.779 182 C CB -2.396 25.288 27.740 -0.095 0.000 1.715 182 C HN 0.729 nan 8.230 nan 0.000 0.564 183 G N -0.587 108.060 108.800 -0.256 0.000 2.683 183 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.213 183 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.213 183 G C 0.665 175.441 174.900 -0.207 0.000 1.142 183 G CA 0.068 45.018 45.100 -0.250 0.000 0.793 183 G HN 0.499 nan 8.290 nan 0.000 0.534 184 E N 1.433 121.518 120.200 -0.190 0.000 2.351 184 E HA 0.009 4.359 4.350 -0.001 0.000 0.266 184 E C 1.552 178.055 176.600 -0.161 0.000 1.031 184 E CA -0.089 56.229 56.400 -0.137 0.000 0.911 184 E CB 0.673 30.307 29.700 -0.109 0.000 0.986 184 E HN 0.682 nan 8.360 nan 0.000 0.446 185 E N 2.835 122.959 120.200 -0.127 0.000 2.086 185 E HA -0.302 4.047 4.350 -0.001 0.000 0.205 185 E C 1.478 177.977 176.600 -0.167 0.000 1.027 185 E CA 1.946 58.268 56.400 -0.130 0.000 0.830 185 E CB -0.420 29.236 29.700 -0.074 0.000 0.751 185 E HN 0.427 nan 8.360 nan 0.000 0.456 186 T N -0.413 114.047 114.554 -0.156 0.000 2.915 186 T HA -0.013 4.336 4.350 -0.001 0.000 0.269 186 T C 1.769 176.354 174.700 -0.191 0.000 1.071 186 T CA 1.321 63.318 62.100 -0.172 0.000 1.132 186 T CB -0.303 68.457 68.868 -0.180 0.000 0.878 186 T HN 0.414 nan 8.240 nan 0.000 0.479 187 A N 1.042 123.748 122.820 -0.190 0.000 1.872 187 A HA 0.117 4.436 4.320 -0.001 0.000 0.214 187 A C 2.271 179.688 177.584 -0.279 0.000 1.187 187 A CA 1.231 53.153 52.037 -0.192 0.000 0.614 187 A CB -1.021 17.885 19.000 -0.156 0.000 0.826 187 A HN 0.547 nan 8.150 nan 0.000 0.442 188 L N -0.662 120.343 121.223 -0.364 0.000 2.034 188 L HA -0.331 4.009 4.340 -0.001 0.000 0.217 188 L C 2.766 179.329 176.870 -0.513 0.000 1.077 188 L CA 2.328 56.820 54.840 -0.581 0.000 0.769 188 L CB -0.277 41.452 42.059 -0.551 0.000 0.890 188 L HN 0.484 nan 8.230 nan 0.000 0.435 189 M N -0.851 118.512 119.600 -0.395 0.000 2.080 189 M HA -0.255 4.224 4.480 -0.001 0.000 0.260 189 M C 1.889 177.931 176.300 -0.429 0.000 1.068 189 M CA 1.922 56.966 55.300 -0.427 0.000 1.109 189 M CB -0.672 31.716 32.600 -0.353 0.000 1.342 189 M HN 0.332 nan 8.290 nan 0.000 0.405 190 N N 0.082 118.593 118.700 -0.315 0.000 2.120 190 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 190 N C 1.848 177.226 175.510 -0.221 0.000 1.024 190 N CA 1.503 54.405 53.050 -0.247 0.000 0.852 190 N CB -0.463 37.926 38.487 -0.163 0.000 1.003 190 N HN 0.246 nan 8.380 nan 0.000 0.424 191 S N 0.589 116.151 115.700 -0.230 0.000 2.348 191 S HA -0.036 4.433 4.470 -0.001 0.000 0.221 191 S C 1.905 176.420 174.600 -0.142 0.000 1.033 191 S CA 0.847 58.965 58.200 -0.137 0.000 1.010 191 S CB -0.446 62.683 63.200 -0.119 0.000 0.891 191 S HN 0.380 nan 8.310 nan 0.000 0.442 192 L N 1.268 122.304 121.223 -0.313 0.000 2.046 192 L HA -0.040 4.299 4.340 -0.001 0.000 0.208 192 L C 2.418 179.097 176.870 -0.318 0.000 1.077 192 L CA 2.253 56.774 54.840 -0.531 0.000 0.747 192 L CB -0.552 41.134 42.059 -0.623 0.000 0.896 192 L HN 0.443 nan 8.230 nan 0.000 0.432 193 E N -0.336 119.603 120.200 -0.435 0.000 2.401 193 E HA -0.117 4.232 4.350 -0.001 0.000 0.199 193 E C 1.188 177.756 176.600 -0.053 0.000 1.023 193 E CA 0.757 56.902 56.400 -0.425 0.000 0.859 193 E CB -0.074 29.254 29.700 -0.620 0.000 0.780 193 E HN 0.741 nan 8.360 nan 0.000 0.523 194 G N -0.418 108.368 108.800 -0.023 0.000 2.148 194 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.203 194 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.203 194 G C -0.010 174.901 174.900 0.018 0.000 0.993 194 G CA 0.205 45.336 45.100 0.051 0.000 0.661 194 G HN 0.165 nan 8.290 nan 0.000 0.518 195 L N -0.784 120.424 121.223 -0.025 0.000 2.299 195 L HA 0.719 5.058 4.340 -0.001 0.000 0.268 195 L C 1.178 178.032 176.870 -0.026 0.000 1.012 195 L CA -1.506 53.318 54.840 -0.026 0.000 0.816 195 L CB 0.610 42.639 42.059 -0.049 0.000 1.355 195 L HN -0.022 nan 8.230 nan 0.000 0.457 196 R N 0.272 120.758 120.500 -0.023 0.000 2.590 196 R HA 0.244 4.583 4.340 -0.001 0.000 0.274 196 R C 0.163 176.441 176.300 -0.036 0.000 1.061 196 R CA -0.172 55.915 56.100 -0.022 0.000 1.081 196 R CB 0.569 30.858 30.300 -0.019 0.000 0.984 196 R HN 0.736 nan 8.270 nan 0.000 0.448 197 A N 3.757 126.557 122.820 -0.033 0.000 2.711 197 A HA -0.001 4.318 4.320 -0.001 0.000 0.242 197 A C -0.269 177.288 177.584 -0.044 0.000 1.607 197 A CA -0.053 51.953 52.037 -0.051 0.000 1.370 197 A CB -1.039 17.938 19.000 -0.038 0.000 0.934 197 A HN 0.761 nan 8.150 nan 0.000 0.628 198 N N 1.921 120.602 118.700 -0.032 0.000 2.518 198 N HA 0.348 5.088 4.740 -0.001 0.000 0.283 198 N C -2.634 172.875 175.510 -0.001 0.000 1.119 198 N CA -1.374 51.678 53.050 0.004 0.000 0.983 198 N CB 1.214 39.716 38.487 0.025 0.000 1.139 198 N HN 0.278 nan 8.380 nan 0.000 0.465 199 P HA 0.108 nan 4.420 nan 0.000 0.272 199 P C -0.800 176.504 177.300 0.006 0.000 1.230 199 P CA 0.030 63.094 63.100 -0.059 0.000 0.788 199 P CB 1.110 32.729 31.700 -0.136 0.000 0.949 200 R N 0.268 120.700 120.500 -0.114 0.000 2.691 200 R HA 0.501 4.841 4.340 -0.001 0.000 0.259 200 R C -0.179 176.052 176.300 -0.114 0.000 1.048 200 R CA -1.267 54.812 56.100 -0.035 0.000 1.086 200 R CB 0.190 30.436 30.300 -0.090 0.000 1.166 200 R HN 0.319 nan 8.270 nan 0.000 0.526 201 L N 1.970 123.242 121.223 0.081 0.000 2.500 201 L HA 0.028 4.367 4.340 -0.001 0.000 0.272 201 L C 0.597 177.348 176.870 -0.199 0.000 1.149 201 L CA 0.913 55.786 54.840 0.055 0.000 0.897 201 L CB 0.344 42.459 42.059 0.093 0.000 1.178 201 L HN 0.530 nan 8.230 nan 0.000 0.473 202 K N 4.711 124.900 120.400 -0.351 0.000 2.426 202 K HA 0.090 4.410 4.320 -0.001 0.000 0.193 202 K C -0.956 175.134 176.600 -0.849 0.000 1.028 202 K CA 0.150 56.062 56.287 -0.626 0.000 1.047 202 K CB -0.296 31.820 32.500 -0.640 0.000 0.821 202 K HN 0.542 nan 8.250 nan 0.000 0.513 203 P HA -0.158 nan 4.420 nan 0.000 0.216 203 P C -2.089 175.043 177.300 -0.278 0.000 1.154 203 P CA 1.247 64.164 63.100 -0.305 0.000 0.865 203 P CB -0.752 30.872 31.700 -0.128 0.000 0.789 204 P HA 0.185 nan 4.420 nan 0.000 0.253 204 P C -0.522 176.679 177.300 -0.164 0.000 1.667 204 P CA -0.536 62.484 63.100 -0.132 0.000 1.118 204 P CB -0.042 31.613 31.700 -0.074 0.000 1.595 205 F N 5.240 125.148 119.950 -0.071 0.000 2.539 205 F HA 0.069 4.596 4.527 -0.001 0.000 0.340 205 F C -0.269 175.485 175.800 -0.077 0.000 1.185 205 F CA -1.234 56.710 58.000 -0.092 0.000 1.333 205 F CB -0.094 38.831 39.000 -0.125 0.000 1.152 205 F HN 0.279 nan 8.300 nan 0.000 0.602 206 P HA -0.198 nan 4.420 nan 0.000 0.217 206 P C 1.115 178.455 177.300 0.066 0.000 1.150 206 P CA 2.008 65.142 63.100 0.056 0.000 0.832 206 P CB -0.168 31.553 31.700 0.036 0.000 0.787 207 A N 0.062 122.933 122.820 0.085 0.000 1.978 207 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 207 A C 1.999 179.601 177.584 0.030 0.000 1.170 207 A CA 1.868 53.938 52.037 0.055 0.000 0.636 207 A CB -1.072 17.962 19.000 0.057 0.000 0.810 207 A HN 0.262 nan 8.150 nan 0.000 0.448 208 Q N -1.771 118.061 119.800 0.053 0.000 2.281 208 Q HA 0.345 4.684 4.340 -0.001 0.000 0.215 208 Q C 0.070 176.095 176.000 0.042 0.000 0.867 208 Q CA 0.569 56.394 55.803 0.038 0.000 0.940 208 Q CB 0.973 29.742 28.738 0.051 0.000 1.111 208 Q HN 0.307 nan 8.270 nan 0.000 0.513 209 S N -0.283 115.443 115.700 0.043 0.000 2.417 209 S HA 0.547 5.016 4.470 -0.001 0.000 0.189 209 S C -0.341 174.264 174.600 0.009 0.000 1.005 209 S CA -0.303 57.918 58.200 0.036 0.000 1.116 209 S CB -0.059 63.158 63.200 0.029 0.000 1.343 209 S HN 0.373 nan 8.310 nan 0.000 0.406 210 G N 2.111 110.919 108.800 0.014 0.000 3.157 210 G HA2 0.443 4.403 3.960 -0.001 0.000 0.206 210 G HA3 0.443 4.403 3.960 -0.001 0.000 0.206 210 G C -0.327 174.504 174.900 -0.116 0.000 1.903 210 G CA -0.429 44.643 45.100 -0.047 0.000 0.771 210 G HN 0.494 nan 8.290 nan 0.000 0.750 211 L N 1.770 122.884 121.223 -0.180 0.000 2.654 211 L HA 0.135 4.474 4.340 -0.001 0.000 0.271 211 L C 0.154 176.921 176.870 -0.172 0.000 1.169 211 L CA -0.103 54.459 54.840 -0.462 0.000 0.947 211 L CB -1.359 40.296 42.059 -0.673 0.000 1.232 211 L HN 0.558 nan 8.230 nan 0.000 0.486 212 W N 4.859 126.068 121.300 -0.153 0.000 5.271 212 W HA -0.255 4.404 4.660 -0.001 0.000 0.364 212 W C 1.285 177.809 176.519 0.008 0.000 1.342 212 W CA 0.823 58.126 57.345 -0.069 0.000 0.899 212 W CB -2.102 27.317 29.460 -0.068 0.000 2.450 212 W HN 0.942 nan 8.180 nan 0.000 1.508 213 G N -1.257 107.629 108.800 0.144 0.000 2.217 213 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.246 213 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.246 213 G C 0.503 175.493 174.900 0.150 0.000 0.990 213 G CA 0.533 45.708 45.100 0.125 0.000 0.627 213 G HN 0.101 nan 8.290 nan 0.000 0.522 214 K N 0.986 121.526 120.400 0.232 0.000 2.118 214 K HA 0.473 4.792 4.320 -0.001 0.000 0.267 214 K C -2.730 173.986 176.600 0.193 0.000 0.991 214 K CA -2.292 54.154 56.287 0.265 0.000 0.916 214 K CB 1.011 33.791 32.500 0.466 0.000 1.041 214 K HN -0.023 nan 8.250 nan 0.000 0.455 215 P HA -0.038 nan 4.420 nan 0.000 0.259 215 P C -0.279 177.020 177.300 -0.002 0.000 1.211 215 P CA 0.501 63.568 63.100 -0.054 0.000 0.810 215 P CB 0.043 31.551 31.700 -0.320 0.000 0.815 216 T N 0.290 114.889 114.554 0.074 0.000 2.930 216 T HA 0.693 5.043 4.350 -0.001 0.000 0.290 216 T C -0.565 174.188 174.700 0.088 0.000 1.052 216 T CA -0.660 61.520 62.100 0.134 0.000 1.017 216 T CB 1.810 70.784 68.868 0.175 0.000 1.137 216 T HN 0.102 nan 8.240 nan 0.000 0.511 217 T N 1.133 115.751 114.554 0.108 0.000 2.900 217 T HA 0.685 5.034 4.350 -0.001 0.000 0.295 217 T C -1.215 173.558 174.700 0.121 0.000 1.044 217 T CA -0.797 61.367 62.100 0.107 0.000 0.995 217 T CB 0.639 69.563 68.868 0.093 0.000 1.072 217 T HN 0.649 nan 8.240 nan 0.000 0.473 218 I N 3.798 124.444 120.570 0.126 0.000 2.447 218 I HA 0.491 4.660 4.170 -0.001 0.000 0.287 218 I C -0.639 175.573 176.117 0.157 0.000 1.023 218 I CA -0.902 60.467 61.300 0.116 0.000 1.083 218 I CB 2.082 40.111 38.000 0.049 0.000 1.245 218 I HN 0.523 nan 8.210 nan 0.000 0.434 219 N N 3.778 122.588 118.700 0.184 0.000 2.262 219 N HA 0.294 5.033 4.740 -0.001 0.000 0.295 219 N C -0.915 174.696 175.510 0.169 0.000 1.161 219 N CA -0.863 52.312 53.050 0.209 0.000 0.767 219 N CB 1.823 40.499 38.487 0.316 0.000 1.499 219 N HN 0.564 nan 8.380 nan 0.000 0.476 220 N N 0.627 119.418 118.700 0.153 0.000 2.513 220 N HA 0.090 4.829 4.740 -0.001 0.000 0.274 220 N C 1.034 176.631 175.510 0.146 0.000 1.189 220 N CA -0.254 52.875 53.050 0.131 0.000 0.975 220 N CB 1.017 39.571 38.487 0.112 0.000 1.157 220 N HN 0.204 nan 8.380 nan 0.000 0.465 221 V N 2.910 122.907 119.914 0.139 0.000 2.236 221 V HA -0.299 3.821 4.120 -0.001 0.000 0.255 221 V C 2.419 178.600 176.094 0.144 0.000 1.068 221 V CA 2.202 64.588 62.300 0.143 0.000 1.044 221 V CB -0.753 31.156 31.823 0.142 0.000 0.653 221 V HN 0.802 nan 8.190 nan 0.000 0.448 222 E N -0.797 119.483 120.200 0.134 0.000 2.110 222 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 222 E C 2.207 178.887 176.600 0.134 0.000 0.988 222 E CA 1.822 58.299 56.400 0.128 0.000 0.804 222 E CB -0.101 29.654 29.700 0.091 0.000 0.745 222 E HN 0.725 nan 8.360 nan 0.000 0.458 223 T N 1.490 116.128 114.554 0.140 0.000 2.674 223 T HA -0.132 4.218 4.350 -0.001 0.000 0.265 223 T C 1.945 176.747 174.700 0.169 0.000 1.039 223 T CA 1.056 63.244 62.100 0.146 0.000 1.150 223 T CB -0.214 68.751 68.868 0.162 0.000 0.864 223 T HN 0.159 nan 8.240 nan 0.000 0.427 224 L N 0.662 122.006 121.223 0.201 0.000 2.131 224 L HA -0.045 4.294 4.340 -0.001 0.000 0.210 224 L C 2.967 179.944 176.870 0.179 0.000 1.092 224 L CA 1.022 55.998 54.840 0.226 0.000 0.759 224 L CB -0.597 41.595 42.059 0.221 0.000 0.903 224 L HN 0.262 nan 8.230 nan 0.000 0.435 225 A N -1.136 121.776 122.820 0.154 0.000 1.968 225 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 225 A C 2.447 180.110 177.584 0.132 0.000 1.169 225 A CA 1.542 53.661 52.037 0.137 0.000 0.638 225 A CB -0.360 18.723 19.000 0.138 0.000 0.812 225 A HN 0.312 nan 8.150 nan 0.000 0.446 226 S N -0.415 115.362 115.700 0.128 0.000 2.474 226 S HA -0.065 4.404 4.470 -0.001 0.000 0.235 226 S C 1.679 176.296 174.600 0.027 0.000 0.997 226 S CA 1.067 59.331 58.200 0.106 0.000 0.949 226 S CB -0.210 63.057 63.200 0.112 0.000 0.766 226 S HN 0.354 nan 8.310 nan 0.000 0.517 227 V N 0.912 120.864 119.914 0.064 0.000 2.626 227 V HA -0.087 4.033 4.120 -0.001 0.000 0.252 227 V C 2.164 178.294 176.094 0.060 0.000 1.067 227 V CA 1.032 63.369 62.300 0.062 0.000 1.081 227 V CB -0.570 31.379 31.823 0.211 0.000 0.686 227 V HN 0.328 nan 8.190 nan 0.000 0.468 228 V N 1.122 121.083 119.914 0.078 0.000 2.237 228 V HA -0.121 3.998 4.120 -0.001 0.000 0.245 228 V C 0.330 176.441 176.094 0.027 0.000 1.046 228 V CA 2.651 64.990 62.300 0.065 0.000 1.007 228 V CB -1.497 30.379 31.823 0.090 0.000 0.638 228 V HN 0.530 nan 8.190 nan 0.000 0.445 229 P HA -0.103 nan 4.420 nan 0.000 0.221 229 P C 1.817 179.126 177.300 0.015 0.000 1.150 229 P CA 1.453 64.546 63.100 -0.012 0.000 0.800 229 P CB 0.016 31.754 31.700 0.063 0.000 0.787 230 I N -0.992 119.589 120.570 0.019 0.000 2.315 230 I HA -0.182 3.988 4.170 -0.001 0.000 0.248 230 I C 2.250 178.367 176.117 0.001 0.000 1.117 230 I CA 1.243 62.531 61.300 -0.021 0.000 1.404 230 I CB -0.433 37.420 38.000 -0.246 0.000 1.071 230 I HN -0.107 nan 8.210 nan 0.000 0.419 231 M N -0.312 119.286 119.600 -0.003 0.000 2.492 231 M HA -0.076 4.404 4.480 -0.001 0.000 0.262 231 M C 1.878 178.168 176.300 -0.016 0.000 1.090 231 M CA 1.216 56.518 55.300 0.004 0.000 1.110 231 M CB -1.015 31.597 32.600 0.019 0.000 1.407 231 M HN 0.238 nan 8.290 nan 0.000 0.470 232 E N 0.996 121.172 120.200 -0.040 0.000 2.022 232 E HA -0.011 4.339 4.350 -0.001 0.000 0.193 232 E C 0.320 176.864 176.600 -0.094 0.000 0.969 232 E CA 0.179 56.532 56.400 -0.078 0.000 0.834 232 E CB 0.293 29.924 29.700 -0.115 0.000 0.798 232 E HN 0.361 nan 8.360 nan 0.000 0.467 233 R N 0.976 121.379 120.500 -0.161 0.000 2.202 233 R HA 0.393 4.732 4.340 -0.001 0.000 0.334 233 R C 0.331 176.663 176.300 0.053 0.000 1.036 233 R CA -0.124 55.890 56.100 -0.144 0.000 0.878 233 R CB 0.789 30.825 30.300 -0.441 0.000 1.067 233 R HN 0.160 nan 8.270 nan 0.000 0.457 234 G N 2.005 110.857 108.800 0.087 0.000 2.971 234 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.227 234 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.227 234 G C 1.098 176.128 174.900 0.217 0.000 1.214 234 G CA 0.156 45.333 45.100 0.129 0.000 0.854 234 G HN 0.830 nan 8.290 nan 0.000 0.566 235 A N 0.353 123.264 122.820 0.151 0.000 2.084 235 A HA -0.116 4.203 4.320 -0.001 0.000 0.221 235 A C 2.004 179.722 177.584 0.224 0.000 1.161 235 A CA 2.166 54.306 52.037 0.172 0.000 0.653 235 A CB -0.231 18.823 19.000 0.089 0.000 0.802 235 A HN 0.698 nan 8.150 nan 0.000 0.457 236 D N -1.718 118.794 120.400 0.186 0.000 2.183 236 D HA -0.155 4.485 4.640 -0.001 0.000 0.203 236 D C 1.573 177.984 176.300 0.185 0.000 0.969 236 D CA 1.208 55.298 54.000 0.150 0.000 0.842 236 D CB -0.286 40.584 40.800 0.117 0.000 0.957 236 D HN 0.846 nan 8.370 nan 0.000 0.484 237 W N 1.079 122.437 121.300 0.097 0.000 2.381 237 W HA -0.174 4.486 4.660 -0.001 0.000 0.301 237 W C 2.000 178.606 176.519 0.144 0.000 1.205 237 W CA 0.688 58.093 57.345 0.100 0.000 1.285 237 W CB -0.588 28.928 29.460 0.093 0.000 1.133 237 W HN -0.166 nan 8.180 nan 0.000 0.521 238 F N 1.572 121.531 119.950 0.016 0.000 2.095 238 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 238 F C 2.354 177.998 175.800 -0.260 0.000 1.104 238 F CA 2.814 60.682 58.000 -0.220 0.000 1.232 238 F CB -1.067 37.963 39.000 0.050 0.000 0.987 238 F HN -0.056 nan 8.300 nan 0.000 0.475 239 A N -0.775 122.017 122.820 -0.047 0.000 2.067 239 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 239 A C 2.020 179.492 177.584 -0.187 0.000 1.158 239 A CA 1.197 53.161 52.037 -0.121 0.000 0.661 239 A CB -0.913 18.088 19.000 0.002 0.000 0.801 239 A HN 0.589 nan 8.150 nan 0.000 0.452 240 Q N -1.177 118.498 119.800 -0.208 0.000 2.491 240 Q HA 0.227 4.566 4.340 -0.001 0.000 0.214 240 Q C -0.033 175.812 176.000 -0.259 0.000 0.970 240 Q CA 0.082 55.771 55.803 -0.190 0.000 0.960 240 Q CB -0.209 28.441 28.738 -0.146 0.000 0.996 240 Q HN 0.641 nan 8.270 nan 0.000 0.524 241 M N -0.344 119.047 119.600 -0.349 0.000 2.204 241 M HA 0.485 4.964 4.480 -0.001 0.000 0.293 241 M C -0.549 175.536 176.300 -0.360 0.000 0.994 241 M CA -0.010 55.064 55.300 -0.377 0.000 0.925 241 M CB 1.999 34.284 32.600 -0.525 0.000 1.577 241 M HN 0.242 nan 8.290 nan 0.000 0.439 242 G N 1.848 110.478 108.800 -0.283 0.000 2.409 242 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.421 242 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.421 242 G C -0.779 174.010 174.900 -0.185 0.000 1.259 242 G CA -0.539 44.409 45.100 -0.253 0.000 1.011 242 G HN 0.678 nan 8.290 nan 0.000 0.497 243 T N -0.671 113.791 114.554 -0.153 0.000 2.867 243 T HA 0.509 4.858 4.350 -0.001 0.000 0.286 243 T C 1.467 176.133 174.700 -0.056 0.000 1.022 243 T CA 0.385 62.434 62.100 -0.084 0.000 0.933 243 T CB 1.378 70.229 68.868 -0.027 0.000 1.280 243 T HN 0.716 nan 8.240 nan 0.000 0.566 244 E N -0.405 119.792 120.200 -0.005 0.000 2.274 244 E HA -0.086 4.263 4.350 -0.001 0.000 0.194 244 E C 1.425 178.018 176.600 -0.013 0.000 0.996 244 E CA 0.968 57.361 56.400 -0.011 0.000 0.840 244 E CB 0.135 29.839 29.700 0.006 0.000 0.772 244 E HN 0.486 nan 8.360 nan 0.000 0.491 245 Q N -0.970 118.831 119.800 0.001 0.000 2.140 245 Q HA 0.195 4.535 4.340 -0.001 0.000 0.227 245 Q C -0.538 175.468 176.000 0.010 0.000 0.798 245 Q CA -0.109 55.699 55.803 0.009 0.000 0.987 245 Q CB 1.651 30.407 28.738 0.030 0.000 1.161 245 Q HN -0.061 nan 8.270 nan 0.000 0.480 246 S N 1.651 117.326 115.700 -0.043 0.000 2.150 246 S HA 0.289 4.758 4.470 -0.001 0.000 0.171 246 S C -0.541 173.934 174.600 -0.209 0.000 1.620 246 S CA -0.618 57.500 58.200 -0.135 0.000 1.190 246 S CB 0.366 63.456 63.200 -0.183 0.000 1.102 246 S HN 0.027 nan 8.310 nan 0.000 0.464 247 K N 1.802 122.083 120.400 -0.198 0.000 2.218 247 K HA 0.718 5.038 4.320 -0.001 0.000 0.276 247 K C 0.840 177.055 176.600 -0.641 0.000 1.022 247 K CA 0.060 56.140 56.287 -0.345 0.000 0.946 247 K CB 1.028 33.394 32.500 -0.224 0.000 1.000 247 K HN 0.735 nan 8.250 nan 0.000 0.468 248 G N 1.114 109.313 108.800 -1.002 0.000 2.422 248 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.607 248 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.607 248 G C -0.723 173.823 174.900 -0.591 0.000 1.270 248 G CA -0.552 43.680 45.100 -1.447 0.000 0.992 248 G HN 0.541 nan 8.290 nan 0.000 0.499 249 M N -0.231 119.202 119.600 -0.278 0.000 2.336 249 M HA 0.902 5.382 4.480 -0.001 0.000 0.342 249 M C -0.613 175.660 176.300 -0.045 0.000 1.128 249 M CA -0.806 54.463 55.300 -0.053 0.000 1.016 249 M CB 1.581 34.292 32.600 0.186 0.000 1.665 249 M HN 0.690 nan 8.290 nan 0.000 0.445 250 K N 3.006 123.335 120.400 -0.118 0.000 2.203 250 K HA 0.652 4.972 4.320 -0.001 0.000 0.251 250 K C -1.744 174.664 176.600 -0.319 0.000 0.944 250 K CA -0.552 55.542 56.287 -0.322 0.000 0.829 250 K CB 1.473 33.530 32.500 -0.739 0.000 1.125 250 K HN 0.775 nan 8.250 nan 0.000 0.430 251 L N 5.217 126.237 121.223 -0.339 0.000 2.268 251 L HA 0.325 4.665 4.340 -0.001 0.000 0.289 251 L C -0.941 175.685 176.870 -0.406 0.000 1.064 251 L CA 0.090 54.738 54.840 -0.319 0.000 0.824 251 L CB -0.317 41.558 42.059 -0.306 0.000 1.202 251 L HN 0.552 nan 8.230 nan 0.000 0.433 252 Y N 2.638 122.811 120.300 -0.211 0.000 2.320 252 Y HA 0.561 5.110 4.550 -0.001 0.000 0.324 252 Y C 0.487 176.284 175.900 -0.171 0.000 1.190 252 Y CA -0.549 57.437 58.100 -0.190 0.000 1.215 252 Y CB 1.159 39.497 38.460 -0.204 0.000 1.221 252 Y HN 0.505 nan 8.280 nan 0.000 0.486 253 Q N 3.784 123.557 119.800 -0.045 0.000 2.331 253 Q HA 0.554 4.893 4.340 -0.001 0.000 0.272 253 Q C -1.690 174.321 176.000 0.019 0.000 1.062 253 Q CA -0.788 54.932 55.803 -0.139 0.000 0.806 253 Q CB 2.983 31.236 28.738 -0.808 0.000 1.312 253 Q HN 0.882 nan 8.270 nan 0.000 0.431 254 I N 1.454 122.156 120.570 0.219 0.000 2.569 254 I HA 0.652 4.822 4.170 -0.001 0.000 0.296 254 I C -1.179 175.133 176.117 0.326 0.000 1.028 254 I CA -0.434 60.999 61.300 0.221 0.000 1.082 254 I CB 2.099 40.192 38.000 0.156 0.000 1.264 254 I HN 0.954 nan 8.210 nan 0.000 0.429 255 S N 4.372 120.225 115.700 0.254 0.000 2.651 255 S HA 1.017 5.487 4.470 -0.001 0.000 0.279 255 S C -0.244 174.427 174.600 0.118 0.000 1.148 255 S CA -0.204 58.130 58.200 0.223 0.000 0.837 255 S CB 1.447 64.824 63.200 0.295 0.000 1.138 255 S HN 1.556 nan 8.310 nan 0.000 0.478 256 G N 0.480 109.326 108.800 0.077 0.000 2.526 256 G HA2 0.057 4.016 3.960 -0.001 0.000 0.250 256 G HA3 0.057 4.016 3.960 -0.001 0.000 0.250 256 G C -3.352 171.561 174.900 0.022 0.000 1.289 256 G CA -0.793 44.328 45.100 0.034 0.000 0.947 256 G HN 0.736 nan 8.290 nan 0.000 0.517 257 P HA 0.458 nan 4.420 nan 0.000 0.241 257 P C -0.360 176.931 177.300 -0.015 0.000 1.760 257 P CA 0.150 63.245 63.100 -0.008 0.000 1.081 257 P CB 0.644 32.328 31.700 -0.025 0.000 1.975 258 V N 1.874 121.793 119.914 0.009 0.000 3.040 258 V HA 0.282 4.402 4.120 -0.001 0.000 0.312 258 V C 1.549 177.666 176.094 0.038 0.000 1.115 258 V CA -0.849 61.455 62.300 0.007 0.000 0.998 258 V CB 2.588 34.411 31.823 0.001 0.000 1.042 258 V HN 0.073 nan 8.190 nan 0.000 0.433 259 K N 2.498 122.922 120.400 0.041 0.000 2.009 259 K HA -0.003 4.316 4.320 -0.001 0.000 0.210 259 K C 0.705 177.353 176.600 0.081 0.000 1.049 259 K CA 1.793 58.115 56.287 0.057 0.000 0.929 259 K CB 0.055 32.591 32.500 0.060 0.000 0.714 259 K HN 0.687 nan 8.250 nan 0.000 0.440 260 R N 0.728 121.299 120.500 0.117 0.000 2.487 260 R HA 0.366 4.705 4.340 -0.001 0.000 0.288 260 R C -2.880 173.574 176.300 0.258 0.000 1.394 260 R CA -1.800 54.401 56.100 0.169 0.000 1.155 260 R CB 1.471 31.887 30.300 0.192 0.000 1.156 260 R HN -0.014 nan 8.270 nan 0.000 0.553 261 P HA 0.442 nan 4.420 nan 0.000 0.277 261 P C 0.236 177.730 177.300 0.324 0.000 1.276 261 P CA 0.324 63.592 63.100 0.280 0.000 0.788 261 P CB 1.007 32.816 31.700 0.181 0.000 1.114 262 G N -2.023 107.035 108.800 0.430 0.000 2.343 262 G HA2 0.036 3.995 3.960 -0.001 0.000 0.562 262 G HA3 0.036 3.995 3.960 -0.001 0.000 0.562 262 G C -1.261 173.815 174.900 0.294 0.000 1.269 262 G CA -0.565 44.764 45.100 0.382 0.000 1.011 262 G HN 0.422 nan 8.290 nan 0.000 0.498 263 V N 0.108 120.061 119.914 0.065 0.000 2.607 263 V HA 0.635 4.755 4.120 -0.001 0.000 0.289 263 V C -0.550 175.232 176.094 -0.521 0.000 1.053 263 V CA -0.026 62.185 62.300 -0.148 0.000 0.996 263 V CB 1.006 32.737 31.823 -0.153 0.000 0.995 263 V HN 0.679 nan 8.190 nan 0.000 0.476 264 Y N 1.311 121.507 120.300 -0.174 0.000 2.317 264 Y HA 0.329 4.878 4.550 -0.001 0.000 0.325 264 Y C 0.166 175.908 175.900 -0.264 0.000 1.066 264 Y CA -0.609 57.350 58.100 -0.235 0.000 1.203 264 Y CB 1.297 39.571 38.460 -0.309 0.000 1.127 264 Y HN 0.682 nan 8.280 nan 0.000 0.451 265 E N 4.190 124.308 120.200 -0.136 0.000 2.415 265 E HA 0.434 4.784 4.350 -0.001 0.000 0.263 265 E C -1.313 175.308 176.600 0.034 0.000 0.995 265 E CA 0.288 56.666 56.400 -0.036 0.000 0.915 265 E CB 0.566 30.292 29.700 0.044 0.000 0.951 265 E HN 0.643 nan 8.360 nan 0.000 0.449 266 L N 5.608 126.870 121.223 0.064 0.000 2.540 266 L HA 0.442 4.781 4.340 -0.001 0.000 0.256 266 L C -2.455 174.295 176.870 -0.199 0.000 1.001 266 L CA -2.158 52.574 54.840 -0.180 0.000 0.843 266 L CB 2.741 44.635 42.059 -0.276 0.000 1.436 266 L HN 0.531 nan 8.230 nan 0.000 0.410 267 P HA 0.150 nan 4.420 nan 0.000 0.281 267 P C -0.542 176.611 177.300 -0.244 0.000 1.252 267 P CA -0.489 62.350 63.100 -0.435 0.000 0.778 267 P CB 1.100 32.417 31.700 -0.638 0.000 0.895 268 M N 3.558 123.047 119.600 -0.185 0.000 2.274 268 M HA 0.149 4.628 4.480 -0.001 0.000 0.377 268 M C 1.320 177.505 176.300 -0.192 0.000 1.428 268 M CA 2.385 57.599 55.300 -0.143 0.000 0.907 268 M CB -1.119 31.325 32.600 -0.261 0.000 1.974 268 M HN 0.823 nan 8.290 nan 0.000 0.479 269 G N 1.643 110.338 108.800 -0.175 0.000 2.284 269 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.201 269 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.201 269 G C 0.303 175.045 174.900 -0.265 0.000 0.998 269 G CA 0.135 45.097 45.100 -0.231 0.000 0.651 269 G HN 1.040 nan 8.290 nan 0.000 0.489 270 T N 0.992 115.356 114.554 -0.316 0.000 2.906 270 T HA 0.442 4.791 4.350 -0.001 0.000 0.320 270 T C 1.014 175.528 174.700 -0.309 0.000 1.088 270 T CA 1.420 63.336 62.100 -0.308 0.000 1.120 270 T CB 0.924 69.584 68.868 -0.348 0.000 1.000 270 T HN 1.597 nan 8.240 nan 0.000 0.550 271 T N 1.991 116.436 114.554 -0.181 0.000 2.899 271 T HA 0.277 4.626 4.350 -0.001 0.000 0.295 271 T C 0.996 175.648 174.700 -0.080 0.000 1.033 271 T CA -0.646 61.407 62.100 -0.077 0.000 1.084 271 T CB 0.237 69.097 68.868 -0.014 0.000 0.979 271 T HN 0.529 nan 8.240 nan 0.000 0.532 272 F N 0.928 120.818 119.950 -0.100 0.000 2.161 272 F HA 0.042 4.568 4.527 -0.001 0.000 0.300 272 F C 2.837 178.629 175.800 -0.013 0.000 1.089 272 F CA 1.623 59.584 58.000 -0.066 0.000 1.282 272 F CB -0.418 38.571 39.000 -0.017 0.000 1.010 272 F HN 0.626 nan 8.300 nan 0.000 0.485 273 R N 0.663 121.286 120.500 0.206 0.000 2.083 273 R HA -0.238 4.101 4.340 -0.001 0.000 0.237 273 R C 2.254 178.670 176.300 0.194 0.000 1.137 273 R CA 2.030 58.266 56.100 0.226 0.000 0.951 273 R CB -0.481 29.908 30.300 0.149 0.000 0.851 273 R HN 0.400 nan 8.270 nan 0.000 0.434 274 E N 0.390 120.648 120.200 0.097 0.000 2.058 274 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 274 E C 2.114 178.822 176.600 0.179 0.000 0.997 274 E CA 1.561 58.020 56.400 0.098 0.000 0.801 274 E CB -0.186 29.569 29.700 0.092 0.000 0.746 274 E HN 0.423 nan 8.360 nan 0.000 0.450 275 L N 0.515 121.787 121.223 0.083 0.000 2.005 275 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 275 L C 2.406 179.263 176.870 -0.022 0.000 1.072 275 L CA 1.413 56.264 54.840 0.018 0.000 0.744 275 L CB -0.203 41.708 42.059 -0.246 0.000 0.895 275 L HN 0.242 nan 8.230 nan 0.000 0.433 276 I N -1.563 118.988 120.570 -0.032 0.000 2.361 276 I HA -0.304 3.866 4.170 -0.001 0.000 0.251 276 I C 1.633 177.587 176.117 -0.271 0.000 1.133 276 I CA 1.371 62.584 61.300 -0.144 0.000 1.413 276 I CB -0.252 37.654 38.000 -0.156 0.000 1.073 276 I HN 0.294 nan 8.210 nan 0.000 0.424 277 Y N 0.099 120.410 120.300 0.018 0.000 2.583 277 Y HA 0.048 4.597 4.550 -0.001 0.000 0.270 277 Y C 2.565 178.400 175.900 -0.107 0.000 1.113 277 Y CA 0.103 58.191 58.100 -0.021 0.000 1.307 277 Y CB -0.418 38.032 38.460 -0.015 0.000 1.369 277 Y HN -0.089 nan 8.280 nan 0.000 0.506 278 E N -0.054 120.118 120.200 -0.047 0.000 2.033 278 E HA -0.243 4.106 4.350 -0.001 0.000 0.199 278 E C 1.877 178.181 176.600 -0.495 0.000 1.011 278 E CA 2.082 58.255 56.400 -0.379 0.000 0.815 278 E CB -0.941 28.349 29.700 -0.683 0.000 0.755 278 E HN 0.554 nan 8.360 nan 0.000 0.451 279 W N 0.969 122.169 121.300 -0.167 0.000 2.501 279 W HA 0.193 4.853 4.660 -0.001 0.000 0.309 279 W C 2.616 178.971 176.519 -0.273 0.000 1.165 279 W CA 0.580 57.753 57.345 -0.286 0.000 1.381 279 W CB -0.757 28.270 29.460 -0.721 0.000 1.142 279 W HN 0.056 nan 8.180 nan 0.000 0.509 280 A N 0.264 123.005 122.820 -0.132 0.000 2.168 280 A HA 0.321 4.641 4.320 -0.001 0.000 0.215 280 A C 1.878 179.487 177.584 0.040 0.000 1.152 280 A CA 1.290 53.312 52.037 -0.024 0.000 0.716 280 A CB -1.242 17.721 19.000 -0.061 0.000 0.794 280 A HN 0.761 nan 8.150 nan 0.000 0.465 281 G N -2.103 106.712 108.800 0.025 0.000 2.147 281 G HA2 0.237 4.196 3.960 -0.001 0.000 0.244 281 G HA3 0.237 4.196 3.960 -0.001 0.000 0.244 281 G C 1.304 176.253 174.900 0.082 0.000 1.005 281 G CA 0.516 45.652 45.100 0.059 0.000 0.713 281 G HN 2.366 nan 8.290 nan 0.000 0.515 282 G N -1.444 107.361 108.800 0.009 0.000 2.785 282 G HA2 0.183 4.142 3.960 -0.001 0.000 0.685 282 G HA3 0.183 4.142 3.960 -0.001 0.000 0.685 282 G C -1.525 173.350 174.900 -0.041 0.000 1.480 282 G CA -0.008 45.051 45.100 -0.068 0.000 0.915 282 G HN 0.798 nan 8.290 nan 0.000 0.576 283 P HA 0.353 nan 4.420 nan 0.000 0.271 283 P C 1.045 178.356 177.300 0.020 0.000 1.244 283 P CA -0.196 62.879 63.100 -0.043 0.000 0.793 283 P CB 0.307 31.968 31.700 -0.066 0.000 0.984 284 L N -1.940 119.286 121.223 0.006 0.000 2.701 284 L HA 0.294 4.633 4.340 -0.001 0.000 0.238 284 L C 1.037 177.917 176.870 0.017 0.000 1.106 284 L CA 0.356 55.209 54.840 0.022 0.000 0.898 284 L CB -0.106 41.964 42.059 0.018 0.000 1.188 284 L HN 0.257 nan 8.230 nan 0.000 0.508 285 E N 0.071 120.270 120.200 -0.002 0.000 2.412 285 E HA 0.511 4.861 4.350 -0.001 0.000 0.255 285 E C -2.437 174.157 176.600 -0.009 0.000 0.933 285 E CA -2.041 54.355 56.400 -0.005 0.000 0.823 285 E CB 1.030 30.716 29.700 -0.024 0.000 1.352 285 E HN -0.238 nan 8.360 nan 0.000 0.406 286 P HA 0.356 nan 4.420 nan 0.000 0.284 286 P C -0.671 176.576 177.300 -0.089 0.000 1.253 286 P CA -0.393 62.709 63.100 0.003 0.000 0.800 286 P CB 0.603 32.328 31.700 0.041 0.000 0.961 287 I N 2.098 122.535 120.570 -0.222 0.000 2.607 287 I HA 0.258 4.428 4.170 -0.001 0.000 0.305 287 I C 1.377 177.361 176.117 -0.221 0.000 0.995 287 I CA -0.157 60.858 61.300 -0.474 0.000 1.148 287 I CB 1.703 38.928 38.000 -1.292 0.000 1.323 287 I HN 0.472 nan 8.210 nan 0.000 0.461 288 Q N 3.884 123.622 119.800 -0.104 0.000 2.369 288 Q HA 0.716 5.056 4.340 -0.001 0.000 0.254 288 Q C -0.088 176.051 176.000 0.232 0.000 0.858 288 Q CA -0.147 55.734 55.803 0.130 0.000 0.961 288 Q CB 0.997 29.819 28.738 0.140 0.000 1.119 288 Q HN 0.571 nan 8.270 nan 0.000 0.538 289 A N 1.483 124.359 122.820 0.093 0.000 2.612 289 A HA 0.677 4.997 4.320 -0.001 0.000 0.293 289 A C -1.599 176.032 177.584 0.079 0.000 1.075 289 A CA -0.912 51.225 52.037 0.167 0.000 0.680 289 A CB 1.433 20.541 19.000 0.180 0.000 1.279 289 A HN 0.479 nan 8.150 nan 0.000 0.411 290 I N -0.402 120.245 120.570 0.129 0.000 2.478 290 I HA 0.624 4.793 4.170 -0.001 0.000 0.287 290 I C -1.190 175.011 176.117 0.140 0.000 1.042 290 I CA -0.813 60.563 61.300 0.125 0.000 1.067 290 I CB 1.613 39.726 38.000 0.188 0.000 1.233 290 I HN 0.514 nan 8.210 nan 0.000 0.431 291 I N 8.581 129.236 120.570 0.142 0.000 2.329 291 I HA 0.238 4.408 4.170 -0.001 0.000 0.295 291 I C -1.374 174.870 176.117 0.211 0.000 1.109 291 I CA -1.576 59.819 61.300 0.159 0.000 1.297 291 I CB 0.560 38.638 38.000 0.130 0.000 1.433 291 I HN 0.477 nan 8.210 nan 0.000 0.509 292 P HA -0.119 nan 4.420 nan 0.000 0.212 292 P C 1.094 178.563 177.300 0.282 0.000 1.180 292 P CA 1.328 64.670 63.100 0.404 0.000 0.906 292 P CB 0.374 32.315 31.700 0.401 0.000 0.782 293 G N -0.462 108.471 108.800 0.221 0.000 3.142 293 G HA2 0.366 4.325 3.960 -0.001 0.000 0.178 293 G HA3 0.366 4.325 3.960 -0.001 0.000 0.178 293 G C 0.963 175.949 174.900 0.144 0.000 1.941 293 G CA 0.492 45.695 45.100 0.172 0.000 0.902 293 G HN 0.412 nan 8.290 nan 0.000 0.517 294 G N -1.030 107.862 108.800 0.153 0.000 2.580 294 G HA2 0.300 4.259 3.960 -0.001 0.000 0.225 294 G HA3 0.300 4.259 3.960 -0.001 0.000 0.225 294 G C 1.520 176.518 174.900 0.164 0.000 1.521 294 G CA 1.147 46.342 45.100 0.157 0.000 1.068 294 G HN 0.854 nan 8.290 nan 0.000 0.564 295 S N -1.493 114.314 115.700 0.177 0.000 2.470 295 S HA -0.012 4.457 4.470 -0.001 0.000 0.222 295 S C 2.014 176.780 174.600 0.277 0.000 1.024 295 S CA 1.276 59.573 58.200 0.162 0.000 0.931 295 S CB -0.239 62.983 63.200 0.038 0.000 0.791 295 S HN 0.301 nan 8.310 nan 0.000 0.513 296 S N 2.216 118.130 115.700 0.356 0.000 2.660 296 S HA 0.086 4.555 4.470 -0.001 0.000 0.228 296 S C 0.663 175.463 174.600 0.334 0.000 0.966 296 S CA 0.569 59.008 58.200 0.398 0.000 0.940 296 S CB -0.551 62.918 63.200 0.448 0.000 0.773 296 S HN 0.843 nan 8.310 nan 0.000 0.535 297 T N 0.563 115.268 114.554 0.250 0.000 2.859 297 T HA 0.503 4.853 4.350 -0.001 0.000 0.281 297 T C -3.337 171.472 174.700 0.181 0.000 1.005 297 T CA -2.849 59.359 62.100 0.181 0.000 1.025 297 T CB 1.405 70.365 68.868 0.153 0.000 0.977 297 T HN -0.216 nan 8.240 nan 0.000 0.458 298 P HA 0.230 nan 4.420 nan 0.000 0.267 298 P C -2.316 175.094 177.300 0.183 0.000 1.205 298 P CA -1.149 62.054 63.100 0.172 0.000 0.765 298 P CB -0.330 31.437 31.700 0.111 0.000 0.828 299 P HA 0.116 nan 4.420 nan 0.000 0.270 299 P C -0.654 176.789 177.300 0.237 0.000 1.223 299 P CA 0.400 63.630 63.100 0.215 0.000 0.785 299 P CB 0.808 32.640 31.700 0.221 0.000 0.923 300 L N 2.426 123.736 121.223 0.146 0.000 2.354 300 L HA 0.517 4.857 4.340 -0.001 0.000 0.264 300 L C -2.395 174.497 176.870 0.036 0.000 1.008 300 L CA -2.724 52.121 54.840 0.008 0.000 0.819 300 L CB 2.348 44.359 42.059 -0.081 0.000 1.339 300 L HN 0.154 nan 8.230 nan 0.000 0.420 301 P HA 0.086 nan 4.420 nan 0.000 0.277 301 P C -0.636 176.725 177.300 0.101 0.000 1.240 301 P CA -0.326 62.788 63.100 0.022 0.000 0.798 301 P CB 0.456 32.019 31.700 -0.227 0.000 0.979 302 F N 1.915 121.874 119.950 0.015 0.000 2.666 302 F HA 0.145 4.672 4.527 -0.001 0.000 0.362 302 F C 0.745 176.542 175.800 -0.005 0.000 1.190 302 F CA -0.041 57.963 58.000 0.008 0.000 1.328 302 F CB -1.127 37.902 39.000 0.047 0.000 1.682 302 F HN 0.116 nan 8.300 nan 0.000 0.623 303 T N -1.597 112.865 114.554 -0.154 0.000 2.912 303 T HA 0.239 4.589 4.350 -0.001 0.000 0.280 303 T C 1.308 175.859 174.700 -0.247 0.000 0.989 303 T CA -0.624 61.370 62.100 -0.176 0.000 0.995 303 T CB 1.371 70.165 68.868 -0.122 0.000 1.077 303 T HN 0.228 nan 8.240 nan 0.000 0.531 304 E N 0.766 120.856 120.200 -0.183 0.000 2.038 304 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 304 E C 1.818 178.337 176.600 -0.134 0.000 1.000 304 E CA 1.606 57.910 56.400 -0.161 0.000 0.803 304 E CB -0.419 29.215 29.700 -0.111 0.000 0.750 304 E HN 0.930 nan 8.360 nan 0.000 0.448 305 E N 0.437 120.571 120.200 -0.110 0.000 2.267 305 E HA -0.141 4.209 4.350 -0.001 0.000 0.197 305 E C 1.891 178.426 176.600 -0.108 0.000 0.998 305 E CA 0.815 57.162 56.400 -0.088 0.000 0.830 305 E CB 0.266 29.924 29.700 -0.071 0.000 0.751 305 E HN 0.030 nan 8.360 nan 0.000 0.491 306 V N 0.453 120.270 119.914 -0.162 0.000 2.379 306 V HA -0.181 3.939 4.120 -0.001 0.000 0.243 306 V C 2.318 178.262 176.094 -0.250 0.000 1.035 306 V CA 0.968 63.126 62.300 -0.237 0.000 1.035 306 V CB -0.432 31.233 31.823 -0.264 0.000 0.673 306 V HN 0.285 nan 8.190 nan 0.000 0.457 307 L N 0.144 121.252 121.223 -0.192 0.000 2.129 307 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 307 L C 1.666 178.551 176.870 0.025 0.000 1.087 307 L CA 1.422 56.222 54.840 -0.067 0.000 0.757 307 L CB -0.454 41.536 42.059 -0.114 0.000 0.896 307 L HN 0.380 nan 8.230 nan 0.000 0.434 308 D N -0.960 119.426 120.400 -0.023 0.000 2.342 308 D HA 0.065 4.704 4.640 -0.001 0.000 0.221 308 D C 0.373 176.688 176.300 0.025 0.000 1.101 308 D CA 0.234 54.236 54.000 0.002 0.000 0.837 308 D CB 0.294 41.078 40.800 -0.026 0.000 0.938 308 D HN 0.189 nan 8.370 nan 0.000 0.508 309 T N 1.935 116.525 114.554 0.059 0.000 2.889 309 T HA 0.324 4.674 4.350 -0.001 0.000 0.291 309 T C -2.506 172.300 174.700 0.177 0.000 0.995 309 T CA -1.466 60.695 62.100 0.102 0.000 1.092 309 T CB 1.807 70.705 68.868 0.049 0.000 0.954 309 T HN -0.103 nan 8.240 nan 0.000 0.506 310 P HA 0.235 nan 4.420 nan 0.000 0.282 310 P C -0.242 177.073 177.300 0.025 0.000 1.262 310 P CA -0.338 62.691 63.100 -0.118 0.000 0.773 310 P CB 0.203 31.577 31.700 -0.543 0.000 0.879 311 M N 2.699 122.256 119.600 -0.072 0.000 2.869 311 M HA 0.145 4.624 4.480 -0.001 0.000 0.299 311 M C 0.094 176.403 176.300 0.015 0.000 1.508 311 M CA 0.650 55.911 55.300 -0.063 0.000 1.551 311 M CB -0.975 31.356 32.600 -0.448 0.000 1.384 311 M HN 0.343 nan 8.290 nan 0.000 0.491 312 S N 0.243 115.999 115.700 0.093 0.000 2.651 312 S HA 0.471 4.940 4.470 -0.001 0.000 0.279 312 S C -0.309 174.413 174.600 0.203 0.000 1.148 312 S CA -0.976 57.254 58.200 0.049 0.000 0.837 312 S CB 0.987 64.215 63.200 0.045 0.000 1.138 312 S HN 0.460 nan 8.310 nan 0.000 0.478 313 Y N 1.962 122.303 120.300 0.068 0.000 2.497 313 Y HA 0.203 4.753 4.550 -0.001 0.000 0.345 313 Y C 1.566 177.489 175.900 0.038 0.000 1.204 313 Y CA -0.184 57.942 58.100 0.043 0.000 1.265 313 Y CB -1.372 37.097 38.460 0.014 0.000 1.121 313 Y HN 0.927 nan 8.280 nan 0.000 0.493 314 E N -3.643 116.685 120.200 0.215 0.000 2.895 314 E HA -0.022 4.328 4.350 -0.001 0.000 0.254 314 E C 0.949 177.577 176.600 0.048 0.000 1.139 314 E CA 0.033 56.493 56.400 0.101 0.000 1.832 314 E CB -0.319 29.432 29.700 0.086 0.000 2.683 314 E HN 0.294 nan 8.360 nan 0.000 1.040 315 H N 1.256 120.362 119.070 0.059 0.000 2.457 315 H HA 0.181 4.737 4.556 -0.001 0.000 0.294 315 H C 2.027 177.396 175.328 0.069 0.000 1.064 315 H CA 1.445 57.524 56.048 0.053 0.000 1.330 315 H CB 0.239 30.034 29.762 0.054 0.000 1.395 315 H HN 0.072 nan 8.280 nan 0.000 0.541 316 L N -0.283 121.071 121.223 0.218 0.000 2.162 316 L HA -0.107 4.233 4.340 -0.001 0.000 0.205 316 L C 2.441 179.359 176.870 0.082 0.000 1.086 316 L CA 0.602 55.542 54.840 0.167 0.000 0.778 316 L CB -0.152 42.047 42.059 0.232 0.000 0.928 316 L HN 0.247 nan 8.230 nan 0.000 0.446 317 Q N 1.478 121.318 119.800 0.067 0.000 1.927 317 Q HA -0.209 4.131 4.340 -0.001 0.000 0.210 317 Q C 1.745 177.733 176.000 -0.021 0.000 1.001 317 Q CA 2.505 58.310 55.803 0.003 0.000 0.862 317 Q CB -0.552 28.186 28.738 0.001 0.000 0.934 317 Q HN 0.350 nan 8.270 nan 0.000 0.420 318 A N -0.659 122.144 122.820 -0.029 0.000 2.236 318 A HA 0.086 4.406 4.320 -0.001 0.000 0.214 318 A C 1.164 178.731 177.584 -0.027 0.000 1.287 318 A CA 0.698 52.709 52.037 -0.042 0.000 0.909 318 A CB -0.455 18.503 19.000 -0.070 0.000 0.839 318 A HN 0.289 nan 8.150 nan 0.000 0.486 319 K N -1.607 118.789 120.400 -0.008 0.000 2.469 319 K HA 0.367 4.686 4.320 -0.001 0.000 0.204 319 K C 1.061 177.669 176.600 0.013 0.000 1.047 319 K CA 0.793 57.081 56.287 0.001 0.000 1.072 319 K CB 0.336 32.842 32.500 0.009 0.000 0.863 319 K HN 0.571 nan 8.250 nan 0.000 0.530 320 G N -0.833 107.968 108.800 0.000 0.000 2.349 320 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.213 320 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.213 320 G C 0.589 175.474 174.900 -0.026 0.000 1.044 320 G CA 0.325 45.428 45.100 0.006 0.000 0.633 320 G HN 0.333 nan 8.290 nan 0.000 0.506 321 S N 0.078 115.774 115.700 -0.007 0.000 2.666 321 S HA 0.909 5.378 4.470 -0.001 0.000 0.230 321 S C 0.111 174.678 174.600 -0.055 0.000 1.146 321 S CA 0.941 59.128 58.200 -0.021 0.000 1.162 321 S CB 0.166 63.396 63.200 0.050 0.000 1.085 321 S HN 1.395 nan 8.310 nan 0.000 0.514 322 M N 0.887 120.492 119.600 0.008 0.000 2.624 322 M HA 0.361 4.840 4.480 -0.001 0.000 0.286 322 M C -2.021 174.347 176.300 0.113 0.000 1.095 322 M CA -0.496 54.814 55.300 0.016 0.000 0.865 322 M CB 1.256 33.790 32.600 -0.110 0.000 1.762 322 M HN 0.460 nan 8.290 nan 0.000 0.527 323 L N 2.879 124.211 121.223 0.182 0.000 2.268 323 L HA 0.602 4.942 4.340 -0.001 0.000 0.289 323 L C 0.710 177.712 176.870 0.220 0.000 1.064 323 L CA 0.257 55.255 54.840 0.262 0.000 0.824 323 L CB 0.985 43.278 42.059 0.389 0.000 1.202 323 L HN 1.035 nan 8.230 nan 0.000 0.433 324 G N 1.822 110.722 108.800 0.166 0.000 2.620 324 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.200 324 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.200 324 G C 0.849 175.827 174.900 0.130 0.000 1.710 324 G CA 0.777 45.958 45.100 0.135 0.000 0.919 324 G HN 0.597 nan 8.290 nan 0.000 0.455 325 T N -2.530 112.082 114.554 0.096 0.000 3.186 325 T HA 0.419 4.769 4.350 -0.001 0.000 0.257 325 T C 1.641 176.319 174.700 -0.037 0.000 1.029 325 T CA 0.911 63.035 62.100 0.040 0.000 0.916 325 T CB 0.233 69.126 68.868 0.041 0.000 1.041 325 T HN 1.679 nan 8.240 nan 0.000 0.562 326 G N 0.906 109.703 108.800 -0.006 0.000 2.180 326 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.263 326 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.263 326 G C 0.514 175.419 174.900 0.009 0.000 0.989 326 G CA -0.218 44.856 45.100 -0.042 0.000 0.692 326 G HN 1.123 nan 8.290 nan 0.000 0.526 327 G N 0.154 108.953 108.800 -0.002 0.000 2.977 327 G HA2 0.565 4.524 3.960 -0.001 0.000 0.306 327 G HA3 0.565 4.524 3.960 -0.001 0.000 0.306 327 G C 0.452 175.391 174.900 0.066 0.000 0.885 327 G CA 0.111 45.193 45.100 -0.030 0.000 1.649 327 G HN 0.814 nan 8.290 nan 0.000 0.514 328 V N 2.571 122.544 119.914 0.098 0.000 2.901 328 V HA 0.141 4.260 4.120 -0.001 0.000 0.307 328 V C 0.605 176.782 176.094 0.139 0.000 1.084 328 V CA 0.356 62.745 62.300 0.149 0.000 1.184 328 V CB 0.901 32.820 31.823 0.160 0.000 0.941 328 V HN 0.474 nan 8.190 nan 0.000 0.493 329 I N 4.668 125.318 120.570 0.132 0.000 2.478 329 I HA 0.377 4.547 4.170 -0.001 0.000 0.287 329 I C -0.518 175.640 176.117 0.068 0.000 1.042 329 I CA -0.426 60.933 61.300 0.098 0.000 1.067 329 I CB 1.819 39.866 38.000 0.078 0.000 1.233 329 I HN 0.401 nan 8.210 nan 0.000 0.431 330 L N 6.717 127.957 121.223 0.029 0.000 2.375 330 L HA 0.558 4.897 4.340 -0.001 0.000 0.271 330 L C -0.481 176.349 176.870 -0.067 0.000 1.107 330 L CA -0.586 54.229 54.840 -0.042 0.000 0.806 330 L CB 1.421 43.417 42.059 -0.105 0.000 1.146 330 L HN 0.448 nan 8.230 nan 0.000 0.447 331 I N 3.979 124.486 120.570 -0.104 0.000 2.447 331 I HA 0.334 4.503 4.170 -0.001 0.000 0.287 331 I C -2.272 173.771 176.117 -0.124 0.000 1.023 331 I CA -1.880 59.363 61.300 -0.095 0.000 1.083 331 I CB 2.542 40.492 38.000 -0.083 0.000 1.245 331 I HN 0.350 nan 8.210 nan 0.000 0.434 332 P HA 0.176 nan 4.420 nan 0.000 0.278 332 P C -0.100 177.169 177.300 -0.053 0.000 1.238 332 P CA -0.233 62.815 63.100 -0.087 0.000 0.794 332 P CB 1.105 32.770 31.700 -0.058 0.000 0.955 333 E N 0.933 121.116 120.200 -0.028 0.000 2.401 333 E HA -0.161 4.188 4.350 -0.001 0.000 0.199 333 E C 1.823 178.427 176.600 0.006 0.000 1.023 333 E CA 0.620 57.025 56.400 0.008 0.000 0.859 333 E CB -0.117 29.605 29.700 0.037 0.000 0.780 333 E HN 0.407 nan 8.360 nan 0.000 0.523 334 R N 0.549 121.046 120.500 -0.004 0.000 2.307 334 R HA 0.028 4.367 4.340 -0.001 0.000 0.199 334 R C -0.279 176.018 176.300 -0.005 0.000 1.000 334 R CA 0.260 56.361 56.100 0.001 0.000 1.023 334 R CB 0.494 30.795 30.300 0.001 0.000 0.908 334 R HN -0.105 nan 8.270 nan 0.000 0.473 335 V N 0.255 120.158 119.914 -0.018 0.000 2.540 335 V HA 0.181 4.300 4.120 -0.001 0.000 0.302 335 V C -0.369 175.706 176.094 -0.032 0.000 1.035 335 V CA -0.805 61.479 62.300 -0.025 0.000 0.873 335 V CB 1.757 33.556 31.823 -0.039 0.000 0.992 335 V HN 0.052 nan 8.190 nan 0.000 0.428 336 S N 4.444 120.130 115.700 -0.023 0.000 2.531 336 S HA 0.176 4.645 4.470 -0.001 0.000 0.279 336 S C 1.338 175.897 174.600 -0.067 0.000 1.305 336 S CA -0.490 57.691 58.200 -0.031 0.000 1.058 336 S CB 0.480 63.671 63.200 -0.014 0.000 0.899 336 S HN 0.671 nan 8.310 nan 0.000 0.493 337 M N 4.647 124.174 119.600 -0.121 0.000 2.195 337 M HA -0.105 4.375 4.480 -0.001 0.000 0.260 337 M C 1.887 178.125 176.300 -0.104 0.000 1.066 337 M CA 1.458 56.642 55.300 -0.194 0.000 1.089 337 M CB -1.173 31.185 32.600 -0.403 0.000 1.377 337 M HN 0.650 nan 8.290 nan 0.000 0.411 338 V N 0.225 120.041 119.914 -0.165 0.000 2.261 338 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 338 V C 2.088 178.242 176.094 0.100 0.000 1.047 338 V CA 2.194 64.384 62.300 -0.183 0.000 1.015 338 V CB -0.802 30.791 31.823 -0.382 0.000 0.642 338 V HN 0.362 nan 8.190 nan 0.000 0.446 339 D N 0.153 120.611 120.400 0.096 0.000 2.203 339 D HA -0.195 4.445 4.640 -0.001 0.000 0.199 339 D C 2.048 178.391 176.300 0.073 0.000 0.997 339 D CA 1.706 55.796 54.000 0.151 0.000 0.863 339 D CB -0.079 40.751 40.800 0.051 0.000 0.928 339 D HN 0.422 nan 8.370 nan 0.000 0.458 340 A N -0.230 122.600 122.820 0.015 0.000 1.872 340 A HA -0.091 4.228 4.320 -0.001 0.000 0.214 340 A C 2.118 179.696 177.584 -0.011 0.000 1.187 340 A CA 1.491 53.516 52.037 -0.020 0.000 0.614 340 A CB -0.337 18.636 19.000 -0.045 0.000 0.826 340 A HN 0.176 nan 8.150 nan 0.000 0.442 341 M N -1.966 117.640 119.600 0.009 0.000 2.200 341 M HA -0.064 4.415 4.480 -0.001 0.000 0.265 341 M C 1.980 178.023 176.300 -0.428 0.000 1.066 341 M CA 0.299 55.541 55.300 -0.097 0.000 1.127 341 M CB -1.862 30.800 32.600 0.103 0.000 1.379 341 M HN 0.749 nan 8.290 nan 0.000 0.420 342 W N 2.227 123.142 121.300 -0.642 0.000 2.275 342 W HA -0.373 4.286 4.660 -0.001 0.000 0.321 342 W C 2.374 178.699 176.519 -0.322 0.000 1.269 342 W CA 1.661 58.699 57.345 -0.512 0.000 1.274 342 W CB -0.241 29.169 29.460 -0.083 0.000 1.141 342 W HN 0.360 nan 8.180 nan 0.000 0.493 343 N N 0.355 119.079 118.700 0.040 0.000 2.083 343 N HA -0.196 4.543 4.740 -0.001 0.000 0.190 343 N C 1.932 177.434 175.510 -0.013 0.000 1.047 343 N CA 1.954 54.957 53.050 -0.079 0.000 0.845 343 N CB -0.832 37.572 38.487 -0.139 0.000 1.025 343 N HN 0.231 nan 8.380 nan 0.000 0.428 344 L N 0.867 122.082 121.223 -0.014 0.000 2.021 344 L HA -0.234 4.106 4.340 -0.001 0.000 0.215 344 L C 2.665 179.683 176.870 0.246 0.000 1.074 344 L CA 2.192 57.072 54.840 0.066 0.000 0.760 344 L CB -1.190 40.940 42.059 0.119 0.000 0.889 344 L HN 0.459 nan 8.230 nan 0.000 0.433 345 T N -2.029 112.611 114.554 0.145 0.000 2.777 345 T HA -0.232 4.117 4.350 -0.001 0.000 0.266 345 T C 1.872 176.707 174.700 0.225 0.000 1.040 345 T CA 1.033 63.262 62.100 0.216 0.000 1.141 345 T CB -0.498 68.371 68.868 0.001 0.000 0.868 345 T HN 0.428 nan 8.240 nan 0.000 0.444 346 R N 0.152 120.770 120.500 0.197 0.000 2.159 346 R HA -0.071 4.268 4.340 -0.001 0.000 0.237 346 R C 2.138 178.527 176.300 0.148 0.000 1.131 346 R CA 1.369 57.597 56.100 0.213 0.000 0.982 346 R CB -0.935 29.508 30.300 0.238 0.000 0.868 346 R HN 0.464 nan 8.270 nan 0.000 0.453 347 F N 1.170 121.086 119.950 -0.057 0.000 2.039 347 F HA -0.137 4.390 4.527 -0.001 0.000 0.294 347 F C 1.525 177.221 175.800 -0.174 0.000 1.130 347 F CA 1.256 59.141 58.000 -0.193 0.000 1.189 347 F CB -0.598 38.178 39.000 -0.374 0.000 0.983 347 F HN -0.116 nan 8.300 nan 0.000 0.471 348 Y N 0.760 120.969 120.300 -0.151 0.000 2.256 348 Y HA -0.180 4.370 4.550 -0.001 0.000 0.288 348 Y C 2.647 178.433 175.900 -0.190 0.000 1.155 348 Y CA 1.344 59.258 58.100 -0.309 0.000 1.203 348 Y CB -1.361 37.041 38.460 -0.096 0.000 0.980 348 Y HN 0.242 nan 8.280 nan 0.000 0.530 349 A N -0.602 122.267 122.820 0.081 0.000 1.902 349 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 349 A C 2.188 179.789 177.584 0.029 0.000 1.181 349 A CA 1.891 53.974 52.037 0.076 0.000 0.623 349 A CB -0.970 18.107 19.000 0.128 0.000 0.818 349 A HN 0.607 nan 8.150 nan 0.000 0.443 350 H N -0.492 118.518 119.070 -0.100 0.000 2.428 350 H HA 0.015 4.570 4.556 -0.001 0.000 0.296 350 H C 0.967 176.188 175.328 -0.178 0.000 1.062 350 H CA 1.532 57.511 56.048 -0.115 0.000 1.350 350 H CB 0.080 29.780 29.762 -0.103 0.000 1.403 350 H HN 0.364 nan 8.280 nan 0.000 0.533 351 E N 0.962 121.066 120.200 -0.161 0.000 2.479 351 E HA 0.000 4.350 4.350 -0.001 0.000 0.193 351 E C 0.653 177.179 176.600 -0.123 0.000 1.049 351 E CA -0.048 56.218 56.400 -0.224 0.000 0.870 351 E CB 0.138 29.451 29.700 -0.644 0.000 0.944 351 E HN 0.223 nan 8.360 nan 0.000 0.492 352 S N 0.263 115.910 115.700 -0.088 0.000 2.579 352 S HA 0.001 4.471 4.470 -0.001 0.000 0.275 352 S C 1.638 176.219 174.600 -0.031 0.000 1.345 352 S CA -0.011 58.173 58.200 -0.026 0.000 1.031 352 S CB 0.890 64.084 63.200 -0.011 0.000 0.892 352 S HN 0.403 nan 8.310 nan 0.000 0.529 353 C N 2.078 121.378 119.300 -0.001 0.000 2.504 353 C HA 0.573 5.033 4.460 -0.001 0.000 0.279 353 C C 1.679 176.659 174.990 -0.015 0.000 1.358 353 C CA 0.349 59.363 59.018 -0.007 0.000 1.747 353 C CB -1.379 26.370 27.740 0.015 0.000 2.037 353 C HN 1.691 nan 8.230 nan 0.000 0.503 354 G N 1.048 109.843 108.800 -0.009 0.000 2.167 354 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.194 354 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.194 354 G C 0.523 175.409 174.900 -0.023 0.000 1.027 354 G CA 0.472 45.561 45.100 -0.018 0.000 0.717 354 G HN 0.678 nan 8.290 nan 0.000 0.501 355 K N -1.066 119.326 120.400 -0.014 0.000 2.214 355 K HA 0.247 4.567 4.320 -0.001 0.000 0.201 355 K C 1.194 177.752 176.600 -0.070 0.000 1.049 355 K CA 0.891 57.149 56.287 -0.049 0.000 0.978 355 K CB 0.150 32.634 32.500 -0.026 0.000 0.842 355 K HN 0.440 nan 8.250 nan 0.000 0.474 356 C N 1.291 120.575 119.300 -0.027 0.000 2.452 356 C HA 0.180 4.639 4.460 -0.001 0.000 0.379 356 C C 1.799 176.776 174.990 -0.022 0.000 1.275 356 C CA -0.721 58.281 59.018 -0.027 0.000 2.056 356 C CB 1.226 28.974 27.740 0.014 0.000 2.506 356 C HN 0.513 nan 8.230 nan 0.000 0.560 357 T N 4.445 118.982 114.554 -0.028 0.000 2.674 357 T HA -0.099 4.250 4.350 -0.001 0.000 0.265 357 T C -0.463 174.237 174.700 -0.000 0.000 1.039 357 T CA 1.852 63.944 62.100 -0.014 0.000 1.150 357 T CB -1.099 67.759 68.868 -0.017 0.000 0.864 357 T HN 0.687 nan 8.240 nan 0.000 0.427 358 P HA -0.061 nan 4.420 nan 0.000 0.218 358 P C 1.688 178.988 177.300 0.001 0.000 1.146 358 P CA 0.949 64.048 63.100 -0.003 0.000 0.813 358 P CB -0.203 31.488 31.700 -0.016 0.000 0.778 359 C N -0.755 118.546 119.300 0.002 0.000 2.480 359 C HA 0.219 4.678 4.460 -0.001 0.000 0.304 359 C C 2.969 177.969 174.990 0.016 0.000 1.399 359 C CA 0.292 59.312 59.018 0.004 0.000 1.900 359 C CB -1.230 26.511 27.740 0.002 0.000 2.194 359 C HN 0.067 nan 8.230 nan 0.000 0.550 360 R N 0.713 121.218 120.500 0.010 0.000 2.094 360 R HA -0.145 4.194 4.340 -0.001 0.000 0.239 360 R C 2.001 178.312 176.300 0.019 0.000 1.137 360 R CA 2.392 58.496 56.100 0.006 0.000 0.943 360 R CB -0.266 30.030 30.300 -0.006 0.000 0.850 360 R HN 0.628 nan 8.270 nan 0.000 0.433 361 E N -1.126 119.089 120.200 0.025 0.000 2.127 361 E HA 0.020 4.369 4.350 -0.001 0.000 0.191 361 E C 1.961 178.615 176.600 0.089 0.000 0.964 361 E CA 0.827 57.252 56.400 0.042 0.000 0.832 361 E CB -0.382 29.337 29.700 0.031 0.000 0.790 361 E HN 0.525 nan 8.360 nan 0.000 0.465 362 G N 2.415 111.263 108.800 0.080 0.000 2.604 362 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.216 362 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.216 362 G C 1.808 176.774 174.900 0.111 0.000 1.265 362 G CA 2.232 47.390 45.100 0.098 0.000 0.804 362 G HN 0.261 nan 8.290 nan 0.000 0.579 363 V N -1.167 118.789 119.914 0.069 0.000 2.407 363 V HA 0.317 4.436 4.120 -0.001 0.000 0.245 363 V C 2.790 178.952 176.094 0.113 0.000 1.041 363 V CA 2.052 64.403 62.300 0.085 0.000 1.040 363 V CB -0.704 31.148 31.823 0.047 0.000 0.671 363 V HN 0.452 nan 8.190 nan 0.000 0.455 364 A N 0.132 123.004 122.820 0.086 0.000 2.169 364 A HA 0.467 4.787 4.320 -0.001 0.000 0.212 364 A C 2.020 179.654 177.584 0.084 0.000 1.153 364 A CA 1.170 53.256 52.037 0.082 0.000 0.756 364 A CB -0.680 18.347 19.000 0.045 0.000 0.813 364 A HN 0.718 nan 8.150 nan 0.000 0.471 365 G N -1.392 107.464 108.800 0.094 0.000 2.710 365 G HA2 0.257 4.217 3.960 -0.001 0.000 0.215 365 G HA3 0.257 4.217 3.960 -0.001 0.000 0.215 365 G C 1.151 176.114 174.900 0.105 0.000 1.345 365 G CA 0.457 45.599 45.100 0.069 0.000 0.812 365 G HN 0.195 nan 8.290 nan 0.000 0.606 366 F N 1.419 121.380 119.950 0.017 0.000 1.990 366 F HA 0.125 4.651 4.527 -0.001 0.000 0.294 366 F C 3.010 178.826 175.800 0.025 0.000 1.177 366 F CA 1.393 59.399 58.000 0.010 0.000 1.167 366 F CB -0.688 38.312 39.000 0.000 0.000 0.971 366 F HN -0.013 nan 8.300 nan 0.000 0.483 367 M N -0.246 119.549 119.600 0.325 0.000 2.609 367 M HA -0.352 4.128 4.480 -0.001 0.000 0.261 367 M C 2.308 178.777 176.300 0.282 0.000 1.061 367 M CA 2.712 58.149 55.300 0.228 0.000 1.068 367 M CB -1.312 31.404 32.600 0.194 0.000 1.258 367 M HN 0.282 nan 8.290 nan 0.000 0.471 368 V N 1.038 121.098 119.914 0.243 0.000 2.282 368 V HA -0.314 3.805 4.120 -0.001 0.000 0.249 368 V C 1.989 178.130 176.094 0.080 0.000 1.057 368 V CA 2.460 64.888 62.300 0.213 0.000 1.032 368 V CB -0.694 31.259 31.823 0.217 0.000 0.645 368 V HN 0.497 nan 8.190 nan 0.000 0.447 369 N N 0.014 118.763 118.700 0.083 0.000 2.149 369 N HA -0.114 4.625 4.740 -0.001 0.000 0.188 369 N C 1.808 177.287 175.510 -0.051 0.000 1.019 369 N CA 1.775 54.830 53.050 0.007 0.000 0.857 369 N CB -0.424 38.074 38.487 0.018 0.000 0.997 369 N HN 0.414 nan 8.380 nan 0.000 0.426 370 L N 0.114 121.347 121.223 0.016 0.000 1.970 370 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 370 L C 2.153 178.881 176.870 -0.237 0.000 1.071 370 L CA 1.546 56.343 54.840 -0.071 0.000 0.751 370 L CB -1.350 40.661 42.059 -0.080 0.000 0.889 370 L HN 0.067 nan 8.230 nan 0.000 0.432 371 F N 0.326 120.079 119.950 -0.329 0.000 2.115 371 F HA -0.303 4.223 4.527 -0.001 0.000 0.300 371 F C 2.626 177.782 175.800 -1.075 0.000 1.092 371 F CA 1.657 59.283 58.000 -0.623 0.000 1.245 371 F CB -0.800 37.803 39.000 -0.661 0.000 0.995 371 F HN 0.122 nan 8.300 nan 0.000 0.481 372 A N -0.301 121.924 122.820 -0.991 0.000 1.851 372 A HA -0.284 4.035 4.320 -0.001 0.000 0.216 372 A C 2.230 179.664 177.584 -0.251 0.000 1.195 372 A CA 2.112 53.728 52.037 -0.702 0.000 0.622 372 A CB -0.941 17.897 19.000 -0.270 0.000 0.831 372 A HN 0.352 nan 8.150 nan 0.000 0.444 373 K N -0.469 119.826 120.400 -0.176 0.000 1.988 373 K HA -0.201 4.118 4.320 -0.001 0.000 0.221 373 K C 1.990 178.532 176.600 -0.096 0.000 1.053 373 K CA 2.094 58.327 56.287 -0.090 0.000 0.959 373 K CB -0.451 32.008 32.500 -0.069 0.000 0.728 373 K HN 0.513 nan 8.250 nan 0.000 0.447 374 I N -0.046 120.439 120.570 -0.141 0.000 2.423 374 I HA -0.146 4.023 4.170 -0.001 0.000 0.254 374 I C 1.514 177.576 176.117 -0.092 0.000 1.151 374 I CA 1.925 63.156 61.300 -0.114 0.000 1.421 374 I CB -0.239 37.674 38.000 -0.146 0.000 1.079 374 I HN 0.340 nan 8.210 nan 0.000 0.431 375 G N -0.535 108.190 108.800 -0.125 0.000 3.141 375 G HA2 0.044 4.004 3.960 -0.001 0.000 0.218 375 G HA3 0.044 4.004 3.960 -0.001 0.000 0.218 375 G C 0.815 175.792 174.900 0.128 0.000 1.170 375 G CA 0.508 45.614 45.100 0.011 0.000 0.769 375 G HN 0.421 nan 8.290 nan 0.000 0.546 376 T N 0.023 114.620 114.554 0.072 0.000 3.182 376 T HA 0.381 4.731 4.350 -0.001 0.000 0.277 376 T C 1.628 176.356 174.700 0.046 0.000 1.013 376 T CA 0.246 62.399 62.100 0.087 0.000 0.900 376 T CB 0.584 69.506 68.868 0.089 0.000 1.098 376 T HN 0.659 nan 8.240 nan 0.000 0.543 377 G N 2.423 111.240 108.800 0.029 0.000 2.258 377 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.274 377 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.274 377 G C 0.816 175.723 174.900 0.012 0.000 1.021 377 G CA 0.155 45.266 45.100 0.018 0.000 0.798 377 G HN 0.465 nan 8.290 nan 0.000 0.507 378 Q N -0.391 119.413 119.800 0.006 0.000 2.319 378 Q HA 0.229 4.568 4.340 -0.001 0.000 0.202 378 Q C 1.477 177.473 176.000 -0.007 0.000 0.896 378 Q CA 0.760 56.565 55.803 0.003 0.000 0.942 378 Q CB 0.760 29.500 28.738 0.005 0.000 1.083 378 Q HN 0.645 nan 8.270 nan 0.000 0.510 379 G N 0.612 109.404 108.800 -0.014 0.000 2.412 379 G HA2 0.443 4.402 3.960 -0.001 0.000 0.318 379 G HA3 0.443 4.402 3.960 -0.001 0.000 0.318 379 G C -0.572 174.323 174.900 -0.008 0.000 1.146 379 G CA -0.314 44.774 45.100 -0.020 0.000 0.882 379 G HN -0.008 nan 8.290 nan 0.000 0.501 380 E N -0.387 119.808 120.200 -0.008 0.000 2.281 380 E HA 0.272 4.622 4.350 -0.001 0.000 0.257 380 E C 0.893 177.490 176.600 -0.004 0.000 0.971 380 E CA -0.769 55.630 56.400 -0.003 0.000 0.839 380 E CB 2.061 31.760 29.700 -0.002 0.000 1.238 380 E HN 0.601 nan 8.360 nan 0.000 0.412 381 E N 0.796 120.995 120.200 -0.001 0.000 2.171 381 E HA -0.285 4.065 4.350 -0.001 0.000 0.197 381 E C 1.024 177.616 176.600 -0.014 0.000 0.997 381 E CA 1.520 57.918 56.400 -0.003 0.000 0.810 381 E CB 0.159 29.858 29.700 -0.002 0.000 0.738 381 E HN 0.334 nan 8.360 nan 0.000 0.467 382 K N 0.519 120.911 120.400 -0.013 0.000 2.009 382 K HA -0.192 4.128 4.320 -0.001 0.000 0.210 382 K C 1.868 178.453 176.600 -0.026 0.000 1.049 382 K CA 1.555 57.832 56.287 -0.017 0.000 0.929 382 K CB -0.282 32.213 32.500 -0.007 0.000 0.714 382 K HN 0.211 nan 8.250 nan 0.000 0.440 383 D N 1.083 121.469 120.400 -0.022 0.000 2.133 383 D HA -0.172 4.467 4.640 -0.001 0.000 0.192 383 D C 2.124 178.382 176.300 -0.069 0.000 1.001 383 D CA 1.185 55.164 54.000 -0.035 0.000 0.844 383 D CB -0.467 40.310 40.800 -0.037 0.000 0.944 383 D HN -0.048 nan 8.370 nan 0.000 0.447 384 V N 1.525 121.403 119.914 -0.060 0.000 2.252 384 V HA -0.277 3.842 4.120 -0.001 0.000 0.249 384 V C 2.343 178.368 176.094 -0.114 0.000 1.056 384 V CA 1.972 64.223 62.300 -0.083 0.000 1.022 384 V CB -0.494 31.304 31.823 -0.042 0.000 0.641 384 V HN 0.246 nan 8.190 nan 0.000 0.445 385 E N -0.077 120.072 120.200 -0.085 0.000 2.130 385 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 385 E C 2.041 178.577 176.600 -0.107 0.000 0.998 385 E CA 1.417 57.765 56.400 -0.087 0.000 0.806 385 E CB -0.258 29.406 29.700 -0.060 0.000 0.738 385 E HN 0.634 nan 8.360 nan 0.000 0.459 386 N N 0.849 119.482 118.700 -0.112 0.000 2.135 386 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 386 N C 1.997 177.371 175.510 -0.227 0.000 1.027 386 N CA 0.601 53.558 53.050 -0.155 0.000 0.849 386 N CB -0.313 38.099 38.487 -0.125 0.000 1.002 386 N HN 0.099 nan 8.380 nan 0.000 0.425 387 L N 2.355 123.449 121.223 -0.215 0.000 2.081 387 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 387 L C 2.202 178.957 176.870 -0.192 0.000 1.080 387 L CA 1.861 56.564 54.840 -0.229 0.000 0.754 387 L CB -0.869 41.035 42.059 -0.259 0.000 0.893 387 L HN 0.119 nan 8.230 nan 0.000 0.433 388 E N -0.167 119.926 120.200 -0.178 0.000 2.051 388 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 388 E C 2.055 178.578 176.600 -0.128 0.000 0.991 388 E CA 1.641 57.952 56.400 -0.150 0.000 0.799 388 E CB -0.396 29.220 29.700 -0.141 0.000 0.748 388 E HN 0.558 nan 8.360 nan 0.000 0.449 389 A N 0.282 123.019 122.820 -0.139 0.000 2.014 389 A HA -0.001 4.319 4.320 -0.001 0.000 0.218 389 A C 2.228 179.726 177.584 -0.144 0.000 1.163 389 A CA 0.901 52.863 52.037 -0.125 0.000 0.652 389 A CB -0.533 18.396 19.000 -0.118 0.000 0.808 389 A HN 0.340 nan 8.150 nan 0.000 0.449 390 L N -0.466 120.636 121.223 -0.201 0.000 2.083 390 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 390 L C 2.472 179.259 176.870 -0.138 0.000 1.083 390 L CA 0.854 55.561 54.840 -0.221 0.000 0.752 390 L CB -0.633 41.228 42.059 -0.330 0.000 0.899 390 L HN 0.392 nan 8.230 nan 0.000 0.433 391 L N 0.248 121.404 121.223 -0.112 0.000 1.963 391 L HA -0.211 4.129 4.340 -0.001 0.000 0.220 391 L C -0.165 176.661 176.870 -0.073 0.000 1.076 391 L CA 1.818 56.611 54.840 -0.079 0.000 0.772 391 L CB -2.152 39.876 42.059 -0.052 0.000 0.892 391 L HN 0.257 nan 8.230 nan 0.000 0.435 392 P HA -0.157 nan 4.420 nan 0.000 0.228 392 P C 1.702 178.973 177.300 -0.048 0.000 1.151 392 P CA 1.378 64.452 63.100 -0.043 0.000 0.770 392 P CB 0.067 31.746 31.700 -0.035 0.000 0.786 393 L N -1.641 119.545 121.223 -0.062 0.000 2.418 393 L HA 0.035 4.374 4.340 -0.001 0.000 0.218 393 L C 2.487 179.325 176.870 -0.054 0.000 1.125 393 L CA 0.820 55.627 54.840 -0.055 0.000 0.835 393 L CB -0.253 41.768 42.059 -0.063 0.000 0.953 393 L HN -0.104 nan 8.230 nan 0.000 0.454 394 I N -1.516 119.011 120.570 -0.071 0.000 3.196 394 I HA -0.107 4.062 4.170 -0.001 0.000 0.248 394 I C 2.308 178.360 176.117 -0.110 0.000 1.105 394 I CA 0.319 61.570 61.300 -0.082 0.000 1.482 394 I CB -0.124 37.820 38.000 -0.093 0.000 1.400 394 I HN 0.120 nan 8.210 nan 0.000 0.464 395 E N 1.630 121.743 120.200 -0.145 0.000 2.132 395 E HA -0.300 4.049 4.350 -0.001 0.000 0.218 395 E C 2.008 178.525 176.600 -0.138 0.000 1.058 395 E CA 2.276 58.552 56.400 -0.207 0.000 0.882 395 E CB -0.379 29.226 29.700 -0.159 0.000 0.774 395 E HN 0.517 nan 8.360 nan 0.000 0.467 396 G N 0.835 109.596 108.800 -0.065 0.000 2.639 396 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.216 396 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.216 396 G C 0.243 175.123 174.900 -0.033 0.000 1.267 396 G CA 1.254 46.337 45.100 -0.028 0.000 0.801 396 G HN 0.250 nan 8.290 nan 0.000 0.592 397 R N 0.014 120.495 120.500 -0.031 0.000 2.337 397 R HA 0.722 5.062 4.340 -0.001 0.000 0.319 397 R C -0.743 175.550 176.300 -0.011 0.000 0.954 397 R CA -0.263 55.830 56.100 -0.011 0.000 0.840 397 R CB 1.723 32.023 30.300 -0.000 0.000 1.164 397 R HN 0.217 nan 8.270 nan 0.000 0.472 398 S N 1.056 116.757 115.700 0.001 0.000 2.900 398 S HA 0.440 4.909 4.470 -0.001 0.000 0.320 398 S C -0.465 174.214 174.600 0.131 0.000 1.130 398 S CA -0.665 57.556 58.200 0.035 0.000 0.863 398 S CB 0.495 63.690 63.200 -0.009 0.000 1.295 398 S HN 0.496 nan 8.310 nan 0.000 0.596 399 F N 1.480 121.398 119.950 -0.053 0.000 2.383 399 F HA 0.333 4.860 4.527 -0.001 0.000 0.287 399 F C 0.903 176.673 175.800 -0.051 0.000 1.069 399 F CA -0.526 57.443 58.000 -0.052 0.000 1.402 399 F CB -0.110 38.859 39.000 -0.051 0.000 1.116 399 F HN 0.717 nan 8.300 nan 0.000 0.549 400 C N -0.400 118.881 119.300 -0.032 0.000 2.771 400 C HA 0.602 5.061 4.460 -0.001 0.000 0.333 400 C C -1.834 173.118 174.990 -0.064 0.000 1.267 400 C CA -1.807 57.136 59.018 -0.125 0.000 1.721 400 C CB 0.959 28.639 27.740 -0.100 0.000 2.222 400 C HN 0.149 nan 8.230 nan 0.000 0.485 401 P HA 0.028 nan 4.420 nan 0.000 0.242 401 P C 1.433 178.697 177.300 -0.059 0.000 1.197 401 P CA 0.391 63.458 63.100 -0.055 0.000 0.765 401 P CB -0.114 31.602 31.700 0.027 0.000 0.936 402 L N -0.131 121.097 121.223 0.008 0.000 1.994 402 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 402 L C 2.262 179.059 176.870 -0.122 0.000 1.071 402 L CA 1.923 56.797 54.840 0.057 0.000 0.745 402 L CB -0.826 41.320 42.059 0.145 0.000 0.892 402 L HN -0.020 nan 8.230 nan 0.000 0.431 403 A N -0.350 122.387 122.820 -0.138 0.000 1.908 403 A HA -0.318 4.001 4.320 -0.001 0.000 0.218 403 A C 1.803 179.155 177.584 -0.386 0.000 1.181 403 A CA 2.302 54.212 52.037 -0.210 0.000 0.627 403 A CB -1.042 17.873 19.000 -0.140 0.000 0.818 403 A HN 0.585 nan 8.150 nan 0.000 0.445 404 D N -0.034 120.066 120.400 -0.501 0.000 2.133 404 D HA -0.099 4.540 4.640 -0.001 0.000 0.195 404 D C 2.154 177.828 176.300 -1.043 0.000 0.997 404 D CA 1.785 55.179 54.000 -1.010 0.000 0.840 404 D CB -0.235 39.821 40.800 -1.240 0.000 0.947 404 D HN 0.480 nan 8.370 nan 0.000 0.452 405 A N 0.370 122.849 122.820 -0.569 0.000 2.019 405 A HA -0.004 4.315 4.320 -0.001 0.000 0.219 405 A C 2.183 179.377 177.584 -0.649 0.000 1.164 405 A CA 1.875 53.729 52.037 -0.305 0.000 0.644 405 A CB -0.600 18.352 19.000 -0.080 0.000 0.805 405 A HN 0.263 nan 8.150 nan 0.000 0.449 406 A N -0.457 121.878 122.820 -0.808 0.000 2.021 406 A HA 0.213 4.532 4.320 -0.001 0.000 0.216 406 A C 2.141 179.564 177.584 -0.269 0.000 1.163 406 A CA 1.423 53.013 52.037 -0.746 0.000 0.676 406 A CB -0.624 18.085 19.000 -0.485 0.000 0.818 406 A HN 1.062 nan 8.150 nan 0.000 0.453 407 V N -5.152 114.602 119.914 -0.266 0.000 2.825 407 V HA -0.003 4.116 4.120 -0.001 0.000 0.246 407 V C 2.050 178.156 176.094 0.021 0.000 1.068 407 V CA 0.423 62.646 62.300 -0.127 0.000 1.088 407 V CB -1.043 30.658 31.823 -0.203 0.000 0.733 407 V HN 0.565 nan 8.190 nan 0.000 0.468 408 W N 1.870 123.154 121.300 -0.028 0.000 2.329 408 W HA 0.026 4.686 4.660 -0.001 0.000 0.324 408 W C 0.258 176.807 176.519 0.050 0.000 1.222 408 W CA 2.215 59.566 57.345 0.010 0.000 1.270 408 W CB -2.507 26.961 29.460 0.014 0.000 1.167 408 W HN 0.355 nan 8.180 nan 0.000 0.467 409 P HA -0.127 nan 4.420 nan 0.000 0.219 409 P C 1.734 179.180 177.300 0.244 0.000 1.146 409 P CA 1.719 64.971 63.100 0.252 0.000 0.808 409 P CB -0.127 31.710 31.700 0.229 0.000 0.779 410 V N 1.244 121.297 119.914 0.231 0.000 2.273 410 V HA -0.177 3.942 4.120 -0.001 0.000 0.242 410 V C 2.849 179.057 176.094 0.190 0.000 1.035 410 V CA 1.754 64.219 62.300 0.276 0.000 1.013 410 V CB -1.279 30.728 31.823 0.307 0.000 0.652 410 V HN 0.089 nan 8.190 nan 0.000 0.452 411 K N 0.580 121.067 120.400 0.145 0.000 2.077 411 K HA -0.270 4.049 4.320 -0.001 0.000 0.213 411 K C 2.097 178.750 176.600 0.089 0.000 1.051 411 K CA 2.254 58.599 56.287 0.096 0.000 0.929 411 K CB -0.775 31.813 32.500 0.147 0.000 0.715 411 K HN 0.513 nan 8.250 nan 0.000 0.451 412 G N 0.134 109.027 108.800 0.155 0.000 2.418 412 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.217 412 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.217 412 G C 1.546 176.585 174.900 0.232 0.000 1.158 412 G CA 1.206 46.402 45.100 0.159 0.000 0.771 412 G HN 0.542 nan 8.290 nan 0.000 0.545 413 S N 0.174 116.054 115.700 0.299 0.000 2.402 413 S HA 0.002 4.471 4.470 -0.001 0.000 0.229 413 S C 2.240 177.082 174.600 0.403 0.000 1.021 413 S CA 0.955 59.431 58.200 0.460 0.000 0.974 413 S CB -0.221 63.237 63.200 0.430 0.000 0.800 413 S HN 0.061 nan 8.310 nan 0.000 0.484 414 L N 2.010 123.287 121.223 0.090 0.000 2.072 414 L HA 0.216 4.556 4.340 -0.001 0.000 0.205 414 L C 2.821 179.650 176.870 -0.068 0.000 1.079 414 L CA 1.506 56.276 54.840 -0.118 0.000 0.752 414 L CB -1.313 40.603 42.059 -0.238 0.000 0.906 414 L HN 0.368 nan 8.230 nan 0.000 0.436 415 R N -1.264 119.168 120.500 -0.114 0.000 2.139 415 R HA -0.185 4.154 4.340 -0.001 0.000 0.243 415 R C 1.602 177.668 176.300 -0.389 0.000 1.145 415 R CA 1.477 57.407 56.100 -0.284 0.000 0.976 415 R CB -0.027 30.027 30.300 -0.410 0.000 0.866 415 R HN 0.497 nan 8.270 nan 0.000 0.449 416 H N -2.640 116.382 119.070 -0.080 0.000 2.827 416 H HA 0.112 4.667 4.556 -0.001 0.000 0.269 416 H C -0.032 174.819 175.328 -0.795 0.000 1.031 416 H CA 0.330 56.101 56.048 -0.462 0.000 1.202 416 H CB 0.741 30.105 29.762 -0.663 0.000 1.511 416 H HN 0.164 nan 8.280 nan 0.000 0.517 417 F N -0.292 119.764 119.950 0.176 0.000 2.856 417 F HA 0.255 4.782 4.527 -0.001 0.000 0.333 417 F C 1.716 177.637 175.800 0.201 0.000 1.200 417 F CA -0.436 57.684 58.000 0.200 0.000 1.128 417 F CB 0.508 39.666 39.000 0.263 0.000 1.172 417 F HN -0.190 nan 8.300 nan 0.000 0.511 418 K N 1.554 122.060 120.400 0.177 0.000 2.107 418 K HA -0.248 4.072 4.320 -0.001 0.000 0.211 418 K C 1.632 178.337 176.600 0.175 0.000 1.049 418 K CA 2.505 58.832 56.287 0.067 0.000 0.927 418 K CB -0.123 32.357 32.500 -0.033 0.000 0.714 418 K HN 0.389 nan 8.250 nan 0.000 0.452 419 D N -0.093 120.403 120.400 0.160 0.000 2.149 419 D HA -0.261 4.379 4.640 -0.001 0.000 0.198 419 D C 1.851 178.267 176.300 0.193 0.000 0.990 419 D CA 1.248 55.334 54.000 0.144 0.000 0.839 419 D CB -0.442 40.424 40.800 0.109 0.000 0.948 419 D HN 0.422 nan 8.370 nan 0.000 0.460 420 Q N -0.832 119.133 119.800 0.275 0.000 2.226 420 Q HA -0.163 4.176 4.340 -0.001 0.000 0.204 420 Q C 1.661 177.773 176.000 0.186 0.000 0.975 420 Q CA 0.980 56.919 55.803 0.228 0.000 0.866 420 Q CB -0.021 28.873 28.738 0.261 0.000 0.915 420 Q HN 0.347 nan 8.270 nan 0.000 0.440 421 Y N -0.388 119.961 120.300 0.082 0.000 2.206 421 Y HA -0.097 4.452 4.550 -0.001 0.000 0.292 421 Y C 1.836 177.744 175.900 0.013 0.000 1.123 421 Y CA 0.872 58.993 58.100 0.036 0.000 1.142 421 Y CB -0.079 38.385 38.460 0.007 0.000 1.006 421 Y HN 0.061 nan 8.280 nan 0.000 0.518 422 L N -0.865 120.476 121.223 0.196 0.000 2.131 422 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 422 L C 2.595 179.510 176.870 0.074 0.000 1.092 422 L CA 0.927 55.828 54.840 0.101 0.000 0.759 422 L CB -0.894 41.209 42.059 0.074 0.000 0.903 422 L HN 0.206 nan 8.230 nan 0.000 0.435 423 A N 0.599 123.469 122.820 0.083 0.000 1.841 423 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 423 A C 2.083 179.693 177.584 0.043 0.000 1.199 423 A CA 1.698 53.770 52.037 0.059 0.000 0.621 423 A CB -0.839 18.200 19.000 0.065 0.000 0.835 423 A HN 0.272 nan 8.150 nan 0.000 0.445 424 L N -0.373 120.871 121.223 0.035 0.000 2.261 424 L HA -0.129 4.210 4.340 -0.001 0.000 0.216 424 L C 2.773 179.653 176.870 0.017 0.000 1.114 424 L CA 1.647 56.499 54.840 0.020 0.000 0.777 424 L CB -0.828 41.232 42.059 0.001 0.000 0.910 424 L HN 0.451 nan 8.230 nan 0.000 0.440 425 A N -0.371 122.463 122.820 0.023 0.000 1.843 425 A HA -0.093 4.227 4.320 -0.001 0.000 0.213 425 A C 2.377 179.971 177.584 0.018 0.000 1.239 425 A CA 0.813 52.860 52.037 0.017 0.000 0.606 425 A CB -0.422 18.591 19.000 0.022 0.000 0.903 425 A HN 0.260 nan 8.150 nan 0.000 0.455 426 R N 0.132 120.646 120.500 0.023 0.000 2.211 426 R HA -0.150 4.189 4.340 -0.001 0.000 0.240 426 R C 1.028 177.339 176.300 0.019 0.000 1.144 426 R CA 1.673 57.785 56.100 0.020 0.000 0.992 426 R CB -0.189 30.125 30.300 0.024 0.000 0.869 426 R HN 0.677 nan 8.270 nan 0.000 0.462 427 E N -0.191 120.022 120.200 0.021 0.000 2.526 427 E HA 0.083 4.432 4.350 -0.001 0.000 0.208 427 E C -0.375 176.236 176.600 0.018 0.000 0.997 427 E CA -0.281 56.130 56.400 0.020 0.000 0.961 427 E CB 0.773 30.487 29.700 0.023 0.000 1.030 427 E HN -0.016 nan 8.360 nan 0.000 0.483 428 K N 1.112 121.522 120.400 0.017 0.000 3.012 428 K HA -0.220 4.099 4.320 -0.001 0.000 0.259 428 K C -0.673 175.938 176.600 0.019 0.000 0.989 428 K CA 0.849 57.146 56.287 0.016 0.000 0.728 428 K CB -1.681 30.828 32.500 0.014 0.000 1.260 428 K HN 0.266 nan 8.250 nan 0.000 0.480 429 R N 0.747 121.260 120.500 0.021 0.000 2.393 429 R HA 0.333 4.672 4.340 -0.001 0.000 0.310 429 R C -1.987 174.331 176.300 0.030 0.000 0.968 429 R CA -1.848 54.267 56.100 0.025 0.000 0.867 429 R CB 1.119 31.434 30.300 0.025 0.000 1.124 429 R HN -0.038 nan 8.270 nan 0.000 0.450 430 P HA -0.022 nan 4.420 nan 0.000 0.274 430 P C -0.096 177.236 177.300 0.054 0.000 1.260 430 P CA -0.417 62.715 63.100 0.055 0.000 0.793 430 P CB 0.410 32.145 31.700 0.059 0.000 1.048 431 V N -3.150 116.812 119.914 0.079 0.000 2.811 431 V HA 0.265 4.384 4.120 -0.001 0.000 0.302 431 V C -1.990 174.131 176.094 0.044 0.000 1.063 431 V CA -1.636 60.703 62.300 0.065 0.000 1.088 431 V CB -0.820 31.065 31.823 0.102 0.000 0.982 431 V HN 0.475 nan 8.190 nan 0.000 0.485 432 P HA 0.286 nan 4.420 nan 0.000 0.271 432 P C -0.719 176.585 177.300 0.007 0.000 1.218 432 P CA -0.293 62.818 63.100 0.018 0.000 0.780 432 P CB 0.552 32.261 31.700 0.016 0.000 0.901 433 R N 2.529 123.031 120.500 0.004 0.000 3.057 433 R HA 0.319 4.658 4.340 -0.001 0.000 0.291 433 R C -1.752 174.545 176.300 -0.004 0.000 1.394 433 R CA -1.485 54.609 56.100 -0.010 0.000 1.630 433 R CB -0.408 29.884 30.300 -0.014 0.000 1.268 433 R HN 0.533 nan 8.270 nan 0.000 0.621 434 P HA 0.049 nan 4.420 nan 0.000 0.271 434 P C -0.111 177.198 177.300 0.016 0.000 1.233 434 P CA -0.211 62.895 63.100 0.010 0.000 0.789 434 P CB 0.868 32.574 31.700 0.009 0.000 0.951 435 S N 0.548 116.270 115.700 0.036 0.000 2.474 435 S HA 0.211 4.680 4.470 -0.001 0.000 0.276 435 S C 0.627 175.279 174.600 0.086 0.000 1.227 435 S CA -0.499 57.742 58.200 0.068 0.000 1.050 435 S CB -0.497 62.754 63.200 0.085 0.000 0.939 435 S HN 0.322 nan 8.310 nan 0.000 0.490 436 L N 5.733 127.022 121.223 0.109 0.000 2.858 436 L HA 0.488 4.827 4.340 -0.001 0.000 0.251 436 L C -0.346 176.658 176.870 0.222 0.000 1.149 436 L CA -0.114 54.791 54.840 0.109 0.000 0.955 436 L CB 0.510 42.592 42.059 0.038 0.000 1.289 436 L HN 0.783 nan 8.230 nan 0.000 0.542 437 W N 0.248 121.536 121.300 -0.020 0.000 2.936 437 W HA 0.712 5.371 4.660 -0.001 0.000 0.338 437 W C -0.654 175.857 176.519 -0.013 0.000 1.121 437 W CA -1.567 55.767 57.345 -0.018 0.000 1.209 437 W CB 0.803 30.250 29.460 -0.022 0.000 1.420 437 W HN -0.182 nan 8.180 nan 0.000 0.516 438 R N 0.000 120.390 120.500 -0.183 0.000 2.786 438 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 438 R CA 0.000 55.909 56.100 -0.318 0.000 0.921 438 R CB 0.000 30.207 30.300 -0.154 0.000 0.687 438 R HN 0.000 nan 8.270 nan 0.000 0.535