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 2rkd_1_A DATA FIRST_RESID 3 DATA SEQUENCE PQLHNGLDFS AKVIQGSLDS LPQEVRKFVE GNAQLCQPEY IHICDGSEEE DATA SEQUENCE YGRLLAHMQE EGVIRKLKKY DNCWLALTDP RDVARIESKT VIITQEQRDT DATA SEQUENCE VPIPKSGQSQ LGRWMSEEDF EKAFNARFPG CMKGRTMYVI PFSMGPLGSP DATA SEQUENCE LAKIGIELTD SPYVVASMRI MTRMGTSVLE ALGDGEFIKC LHSVGCPLPL DATA SEQUENCE KKPLVNNWAC NPELTLIAHL PDRREIISFG SGYGGNSLLG KKCFALRIAS DATA SEQUENCE RLAKEEGWLA EHMLILGITN PEGKKKYLAA AFPSACGKTN LAMMNPTLPG DATA SEQUENCE WKVECVGDDI AWMKFDAQGN LRAINPENGF FGVAPGTSVK TNPNAIKTIQ DATA SEQUENCE KNTIFTNVAE TSDGGVYWEG IDEPLAPGVT ITSWKNKEWR PQDEEPCAHP DATA SEQUENCE NSRFCTPASQ CPIIDPAWES PEGVPIEGII FGGRRPAGVP LVYEALSWQH DATA SEQUENCE GVFVGAAMRS EAXXXXXXXG KVIMHDPFAM RPFFGYNFGK YLAHWLSMAH DATA SEQUENCE RPAAKLPKIF HVNWFRKDKN GKFLWPGFGE NSRVLEWMFG RIEGEDSAKL DATA SEQUENCE TPIGYVPKED ALNLKGLGDV NVEELFGISK EFWEKEVEEI DKYLEDQVNA DATA SEQUENCE DLPYEIEREL RALKQRISQM 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.313 177.300 0.021 0.000 1.155 3 P CA 0.000 63.111 63.100 0.019 0.000 0.800 3 P CB 0.000 31.712 31.700 0.019 0.000 0.726 4 Q N 0.892 120.696 119.800 0.006 0.000 2.313 4 Q HA 0.339 4.902 4.340 0.372 0.000 0.260 4 Q C -0.155 175.815 176.000 -0.049 0.000 0.972 4 Q CA -0.509 55.295 55.803 0.002 0.000 0.886 4 Q CB 2.664 31.412 28.738 0.016 0.000 1.373 4 Q HN 0.366 nan 8.270 nan 0.000 0.416 5 L N 1.901 123.068 121.223 -0.095 0.000 2.446 5 L HA 0.117 4.680 4.340 0.372 0.000 0.219 5 L C 0.740 177.291 176.870 -0.532 0.000 1.116 5 L CA 0.689 55.359 54.840 -0.283 0.000 0.844 5 L CB 0.145 42.016 42.059 -0.313 0.000 0.970 5 L HN 0.603 nan 8.230 nan 0.000 0.457 6 H N -1.612 117.459 119.070 0.001 0.000 4.179 6 H HA 0.370 5.149 4.556 0.372 0.000 0.413 6 H C 0.090 175.410 175.328 -0.012 0.000 1.368 6 H CA -0.490 55.554 56.048 -0.006 0.000 1.046 6 H CB 0.420 30.179 29.762 -0.006 0.000 0.902 6 H HN -0.092 nan 8.280 nan 0.000 0.774 7 N N -0.267 118.515 118.700 0.138 0.000 2.143 7 N HA 0.101 5.065 4.740 0.372 0.000 0.222 7 N C 1.051 176.550 175.510 -0.018 0.000 1.264 7 N CA 0.310 53.380 53.050 0.034 0.000 0.897 7 N CB 1.472 39.964 38.487 0.009 0.000 1.092 7 N HN 0.509 nan 8.380 nan 0.000 0.516 8 G N 0.201 109.006 108.800 0.008 0.000 3.605 8 G HA2 0.339 4.522 3.960 0.372 0.000 0.277 8 G HA3 0.339 4.522 3.960 0.372 0.000 0.277 8 G C 0.918 175.834 174.900 0.028 0.000 1.093 8 G CA -0.091 44.985 45.100 -0.040 0.000 0.821 8 G HN 0.093 nan 8.290 nan 0.000 0.532 9 L N -1.140 120.125 121.223 0.069 0.000 2.653 9 L HA 0.291 4.854 4.340 0.372 0.000 0.230 9 L C 0.269 177.279 176.870 0.233 0.000 1.055 9 L CA -0.139 54.806 54.840 0.175 0.000 0.880 9 L CB 0.524 42.660 42.059 0.129 0.000 1.195 9 L HN -0.025 nan 8.230 nan 0.000 0.492 10 D N 0.111 120.581 120.400 0.116 0.000 2.336 10 D HA 0.065 4.928 4.640 0.372 0.000 0.249 10 D C 0.132 176.482 176.300 0.082 0.000 1.213 10 D CA 0.107 54.179 54.000 0.120 0.000 0.870 10 D CB 0.767 41.600 40.800 0.055 0.000 1.076 10 D HN -0.014 nan 8.370 nan 0.000 0.483 11 F N 1.874 121.835 119.950 0.019 0.000 2.660 11 F HA 0.050 4.802 4.527 0.376 0.000 0.302 11 F C 2.271 178.083 175.800 0.020 0.000 1.103 11 F CA -0.247 57.764 58.000 0.018 0.000 1.340 11 F CB 0.392 39.400 39.000 0.013 0.000 1.048 11 F HN 0.297 nan 8.300 nan 0.000 0.551 12 S N 0.527 116.302 115.700 0.124 0.000 2.374 12 S HA -0.285 4.409 4.470 0.372 0.000 0.227 12 S C 2.417 177.049 174.600 0.052 0.000 1.037 12 S CA 1.390 59.636 58.200 0.077 0.000 1.024 12 S CB -0.401 62.828 63.200 0.048 0.000 0.861 12 S HN 0.460 nan 8.310 nan 0.000 0.456 13 A N 0.876 123.707 122.820 0.019 0.000 2.178 13 A HA -0.039 4.504 4.320 0.372 0.000 0.218 13 A C 1.873 179.488 177.584 0.050 0.000 1.157 13 A CA 1.096 53.140 52.037 0.012 0.000 0.689 13 A CB -0.216 18.770 19.000 -0.024 0.000 0.787 13 A HN 0.433 nan 8.150 nan 0.000 0.465 14 K N -0.504 119.949 120.400 0.089 0.000 2.358 14 K HA 0.201 4.744 4.320 0.372 0.000 0.197 14 K C -0.425 176.295 176.600 0.199 0.000 1.025 14 K CA -0.117 56.284 56.287 0.190 0.000 1.104 14 K CB 0.638 33.269 32.500 0.218 0.000 0.855 14 K HN 0.248 nan 8.250 nan 0.000 0.531 15 V N 3.556 123.537 119.914 0.111 0.000 2.439 15 V HA 0.017 4.360 4.120 0.372 0.000 0.271 15 V C 1.245 177.326 176.094 -0.022 0.000 1.040 15 V CA 0.234 62.564 62.300 0.050 0.000 1.002 15 V CB 0.408 32.249 31.823 0.031 0.000 1.000 15 V HN 0.257 nan 8.190 nan 0.000 0.477 16 I N 1.503 122.028 120.570 -0.076 0.000 3.968 16 I HA 0.400 4.793 4.170 0.372 0.000 0.328 16 I C 0.613 176.621 176.117 -0.181 0.000 1.290 16 I CA 0.362 61.563 61.300 -0.165 0.000 1.163 16 I CB 0.309 38.132 38.000 -0.295 0.000 1.024 16 I HN 0.632 nan 8.210 nan 0.000 0.413 17 Q N 1.386 121.045 119.800 -0.234 0.000 2.295 17 Q HA 0.525 5.088 4.340 0.372 0.000 0.268 17 Q C -0.256 175.618 176.000 -0.209 0.000 1.010 17 Q CA 0.083 55.706 55.803 -0.300 0.000 0.856 17 Q CB 2.158 30.508 28.738 -0.647 0.000 1.349 17 Q HN 0.511 nan 8.270 nan 0.000 0.412 18 G N 1.685 110.408 108.800 -0.128 0.000 2.615 18 G HA2 -0.126 4.057 3.960 0.372 0.000 0.218 18 G HA3 -0.126 4.057 3.960 0.372 0.000 0.218 18 G C -1.033 173.841 174.900 -0.044 0.000 1.339 18 G CA -0.215 44.841 45.100 -0.073 0.000 0.884 18 G HN 0.930 nan 8.290 nan 0.000 0.559 19 S N -1.497 114.190 115.700 -0.022 0.000 2.548 19 S HA 0.626 5.319 4.470 0.372 0.000 0.276 19 S C 1.272 175.876 174.600 0.007 0.000 1.129 19 S CA 0.066 58.263 58.200 -0.005 0.000 0.931 19 S CB 1.478 64.675 63.200 -0.004 0.000 1.068 19 S HN 0.994 nan 8.310 nan 0.000 0.480 20 L N 2.420 123.656 121.223 0.022 0.000 2.093 20 L HA -0.037 4.526 4.340 0.372 0.000 0.208 20 L C 1.668 178.555 176.870 0.029 0.000 1.085 20 L CA 1.114 55.973 54.840 0.032 0.000 0.755 20 L CB -0.363 41.728 42.059 0.053 0.000 0.904 20 L HN 0.675 nan 8.230 nan 0.000 0.435 21 D N -0.271 120.144 120.400 0.025 0.000 2.218 21 D HA -0.147 4.716 4.640 0.372 0.000 0.204 21 D C 2.286 178.596 176.300 0.016 0.000 0.976 21 D CA 1.729 55.742 54.000 0.022 0.000 0.853 21 D CB 0.028 40.839 40.800 0.017 0.000 0.939 21 D HN 0.397 nan 8.370 nan 0.000 0.481 22 S N -0.313 115.394 115.700 0.011 0.000 2.478 22 S HA 0.004 4.697 4.470 0.372 0.000 0.222 22 S C 0.921 175.524 174.600 0.006 0.000 1.008 22 S CA -0.364 57.840 58.200 0.006 0.000 0.928 22 S CB 0.013 63.213 63.200 0.000 0.000 0.781 22 S HN -0.054 nan 8.310 nan 0.000 0.518 23 L N 3.329 124.557 121.223 0.008 0.000 2.514 23 L HA 0.344 4.907 4.340 0.372 0.000 0.280 23 L C -2.254 174.625 176.870 0.014 0.000 1.223 23 L CA -1.681 53.161 54.840 0.005 0.000 0.864 23 L CB -0.675 41.391 42.059 0.012 0.000 1.118 23 L HN 0.095 nan 8.230 nan 0.000 0.494 24 P HA 0.008 nan 4.420 nan 0.000 0.266 24 P C 0.474 177.808 177.300 0.057 0.000 1.195 24 P CA -0.152 62.965 63.100 0.029 0.000 0.768 24 P CB 0.406 32.121 31.700 0.025 0.000 0.838 25 Q N 1.839 121.677 119.800 0.063 0.000 2.084 25 Q HA -0.325 4.238 4.340 0.372 0.000 0.215 25 Q C 1.467 177.534 176.000 0.112 0.000 1.020 25 Q CA 2.028 57.875 55.803 0.074 0.000 0.887 25 Q CB -0.119 28.656 28.738 0.062 0.000 0.975 25 Q HN 0.429 nan 8.270 nan 0.000 0.413 26 E N -0.715 119.577 120.200 0.153 0.000 2.208 26 E HA -0.099 4.475 4.350 0.372 0.000 0.193 26 E C 2.069 178.888 176.600 0.366 0.000 0.988 26 E CA 0.858 57.399 56.400 0.235 0.000 0.828 26 E CB 0.020 29.864 29.700 0.240 0.000 0.763 26 E HN 0.295 nan 8.360 nan 0.000 0.478 27 V N 1.242 121.299 119.914 0.238 0.000 2.379 27 V HA -0.181 4.163 4.120 0.372 0.000 0.245 27 V C 2.575 178.771 176.094 0.170 0.000 1.044 27 V CA 1.512 63.878 62.300 0.109 0.000 1.036 27 V CB -0.489 31.252 31.823 -0.137 0.000 0.664 27 V HN 0.171 nan 8.190 nan 0.000 0.453 28 R N 0.390 120.959 120.500 0.115 0.000 2.091 28 R HA -0.223 4.341 4.340 0.372 0.000 0.238 28 R C 2.412 178.777 176.300 0.109 0.000 1.136 28 R CA 1.922 58.076 56.100 0.091 0.000 0.959 28 R CB -0.166 30.176 30.300 0.070 0.000 0.856 28 R HN 0.480 nan 8.270 nan 0.000 0.437 29 K N -0.582 119.906 120.400 0.147 0.000 2.057 29 K HA -0.170 4.373 4.320 0.372 0.000 0.207 29 K C 1.885 178.599 176.600 0.191 0.000 1.049 29 K CA 1.551 57.925 56.287 0.144 0.000 0.931 29 K CB -0.332 32.250 32.500 0.138 0.000 0.714 29 K HN 0.105 nan 8.250 nan 0.000 0.440 30 F N 1.429 121.444 119.950 0.108 0.000 2.075 30 F HA -0.211 4.539 4.527 0.372 0.000 0.297 30 F C 1.883 177.721 175.800 0.062 0.000 1.113 30 F CA 1.157 59.229 58.000 0.120 0.000 1.218 30 F CB -0.556 38.596 39.000 0.254 0.000 0.984 30 F HN -0.277 nan 8.300 nan 0.000 0.472 31 V N 0.658 120.522 119.914 -0.083 0.000 2.261 31 V HA -0.296 4.047 4.120 0.372 0.000 0.246 31 V C 2.436 178.396 176.094 -0.223 0.000 1.047 31 V CA 2.387 64.555 62.300 -0.220 0.000 1.015 31 V CB -0.742 31.038 31.823 -0.072 0.000 0.642 31 V HN 0.346 nan 8.190 nan 0.000 0.446 32 E N 0.113 120.240 120.200 -0.122 0.000 2.047 32 E HA -0.141 4.433 4.350 0.372 0.000 0.191 32 E C 2.337 178.826 176.600 -0.186 0.000 0.987 32 E CA 1.212 57.521 56.400 -0.153 0.000 0.799 32 E CB -0.526 29.171 29.700 -0.005 0.000 0.752 32 E HN 0.638 nan 8.360 nan 0.000 0.449 33 G N 1.732 110.483 108.800 -0.082 0.000 2.469 33 G HA2 -0.284 3.900 3.960 0.372 0.000 0.219 33 G HA3 -0.284 3.900 3.960 0.372 0.000 0.219 33 G C 1.467 176.305 174.900 -0.103 0.000 1.150 33 G CA 0.740 45.812 45.100 -0.048 0.000 0.763 33 G HN 0.149 nan 8.290 nan 0.000 0.561 34 N N 0.931 119.523 118.700 -0.179 0.000 2.354 34 N HA 0.006 4.970 4.740 0.372 0.000 0.179 34 N C 2.522 177.885 175.510 -0.245 0.000 1.021 34 N CA 0.937 53.873 53.050 -0.189 0.000 0.887 34 N CB -0.204 38.111 38.487 -0.287 0.000 0.974 34 N HN 0.318 nan 8.380 nan 0.000 0.437 35 A N 1.412 123.981 122.820 -0.419 0.000 1.902 35 A HA -0.181 4.362 4.320 0.372 0.000 0.217 35 A C 2.168 179.327 177.584 -0.707 0.000 1.181 35 A CA 1.255 52.864 52.037 -0.713 0.000 0.623 35 A CB -0.584 17.661 19.000 -1.258 0.000 0.818 35 A HN 0.295 nan 8.150 nan 0.000 0.443 36 Q N -1.080 118.407 119.800 -0.520 0.000 2.096 36 Q HA -0.170 4.394 4.340 0.372 0.000 0.204 36 Q C 2.102 178.103 176.000 0.001 0.000 0.982 36 Q CA 1.636 57.394 55.803 -0.075 0.000 0.850 36 Q CB -0.333 28.427 28.738 0.037 0.000 0.901 36 Q HN 0.663 nan 8.270 nan 0.000 0.422 37 L N -0.574 120.629 121.223 -0.033 0.000 2.023 37 L HA -0.100 4.464 4.340 0.372 0.000 0.205 37 L C 1.898 178.777 176.870 0.015 0.000 1.073 37 L CA 1.697 56.547 54.840 0.017 0.000 0.745 37 L CB -0.340 41.750 42.059 0.052 0.000 0.900 37 L HN 0.217 nan 8.230 nan 0.000 0.435 38 C N -0.250 119.047 119.300 -0.005 0.000 2.563 38 C HA 0.167 4.850 4.460 0.372 0.000 0.268 38 C C 0.743 175.740 174.990 0.012 0.000 1.365 38 C CA -0.441 58.590 59.018 0.022 0.000 1.754 38 C CB -0.723 27.043 27.740 0.044 0.000 1.932 38 C HN 0.686 nan 8.230 nan 0.000 0.536 39 Q N -0.530 119.281 119.800 0.018 0.000 2.460 39 Q HA -0.147 4.417 4.340 0.372 0.000 0.311 39 Q C -2.384 173.658 176.000 0.070 0.000 1.396 39 Q CA 0.695 56.556 55.803 0.097 0.000 0.838 39 Q CB -1.694 27.093 28.738 0.081 0.000 1.140 39 Q HN 0.456 nan 8.270 nan 0.000 0.415 40 P HA -0.003 nan 4.420 nan 0.000 0.272 40 P C 0.746 178.062 177.300 0.026 0.000 1.223 40 P CA 0.048 63.157 63.100 0.015 0.000 0.784 40 P CB 0.737 32.431 31.700 -0.010 0.000 0.923 41 E N 0.707 120.844 120.200 -0.106 0.000 2.107 41 E HA -0.120 4.454 4.350 0.372 0.000 0.191 41 E C -0.291 176.084 176.600 -0.375 0.000 0.982 41 E CA 1.114 57.326 56.400 -0.313 0.000 0.809 41 E CB 0.083 29.470 29.700 -0.523 0.000 0.756 41 E HN 0.423 nan 8.360 nan 0.000 0.459 42 Y N -0.938 119.371 120.300 0.015 0.000 2.581 42 Y HA 0.469 5.241 4.550 0.371 0.000 0.345 42 Y C -0.414 175.470 175.900 -0.027 0.000 1.036 42 Y CA -1.110 56.990 58.100 0.000 0.000 1.042 42 Y CB 1.462 39.899 38.460 -0.039 0.000 1.289 42 Y HN -0.158 nan 8.280 nan 0.000 0.471 43 I N 1.626 122.307 120.570 0.184 0.000 2.389 43 I HA 0.288 4.681 4.170 0.372 0.000 0.288 43 I C -1.019 175.128 176.117 0.050 0.000 0.999 43 I CA -0.588 60.753 61.300 0.069 0.000 1.129 43 I CB 1.563 39.605 38.000 0.069 0.000 1.288 43 I HN 0.627 nan 8.210 nan 0.000 0.444 44 H N 6.772 125.782 119.070 -0.099 0.000 2.595 44 H HA 0.522 5.301 4.556 0.372 0.000 0.313 44 H C -0.811 174.548 175.328 0.052 0.000 1.023 44 H CA -0.543 55.481 56.048 -0.040 0.000 1.218 44 H CB 0.940 30.654 29.762 -0.081 0.000 1.403 44 H HN 0.495 nan 8.280 nan 0.000 0.477 45 I N 6.112 126.657 120.570 -0.041 0.000 2.308 45 I HA 0.051 4.445 4.170 0.372 0.000 0.293 45 I C 0.161 176.322 176.117 0.074 0.000 1.078 45 I CA -0.443 60.883 61.300 0.042 0.000 1.292 45 I CB 0.204 38.199 38.000 -0.008 0.000 1.423 45 I HN 0.630 nan 8.210 nan 0.000 0.493 46 C N 5.363 124.822 119.300 0.266 0.000 2.642 46 C HA -0.011 4.673 4.460 0.372 0.000 0.420 46 C C 1.580 176.651 174.990 0.135 0.000 1.349 46 C CA -0.315 58.870 59.018 0.279 0.000 1.821 46 C CB -0.391 27.493 27.740 0.241 0.000 2.637 46 C HN 0.813 nan 8.230 nan 0.000 0.605 47 D N 0.134 120.606 120.400 0.120 0.000 2.389 47 D HA 0.163 5.026 4.640 0.372 0.000 0.206 47 D C 1.478 177.813 176.300 0.058 0.000 1.055 47 D CA 0.718 54.758 54.000 0.066 0.000 0.856 47 D CB -0.253 40.572 40.800 0.042 0.000 0.957 47 D HN 0.927 nan 8.370 nan 0.000 0.509 48 G N 0.539 109.382 108.800 0.070 0.000 2.162 48 G HA2 -0.297 3.886 3.960 0.372 0.000 0.260 48 G HA3 -0.297 3.886 3.960 0.372 0.000 0.260 48 G C 0.430 175.344 174.900 0.022 0.000 0.976 48 G CA 0.636 45.754 45.100 0.029 0.000 0.655 48 G HN 0.887 nan 8.290 nan 0.000 0.533 49 S N -0.592 115.140 115.700 0.054 0.000 2.593 49 S HA 0.515 5.208 4.470 0.372 0.000 0.269 49 S C 1.141 175.792 174.600 0.086 0.000 1.334 49 S CA 0.678 58.912 58.200 0.057 0.000 1.015 49 S CB 1.872 65.109 63.200 0.061 0.000 0.912 49 S HN 0.290 nan 8.310 nan 0.000 0.541 50 E N 0.791 121.043 120.200 0.086 0.000 2.110 50 E HA -0.161 4.412 4.350 0.372 0.000 0.193 50 E C 1.901 178.594 176.600 0.155 0.000 0.988 50 E CA 1.827 58.310 56.400 0.138 0.000 0.804 50 E CB -0.292 29.474 29.700 0.111 0.000 0.745 50 E HN 0.883 nan 8.360 nan 0.000 0.458 51 E N 0.308 120.573 120.200 0.108 0.000 2.031 51 E HA -0.285 4.288 4.350 0.372 0.000 0.193 51 E C 2.065 178.723 176.600 0.095 0.000 0.994 51 E CA 1.486 57.940 56.400 0.090 0.000 0.800 51 E CB -0.208 29.534 29.700 0.069 0.000 0.752 51 E HN 0.384 nan 8.360 nan 0.000 0.447 52 E N -0.704 119.565 120.200 0.115 0.000 2.097 52 E HA -0.283 4.290 4.350 0.372 0.000 0.196 52 E C 2.014 178.680 176.600 0.111 0.000 1.000 52 E CA 1.515 57.994 56.400 0.131 0.000 0.804 52 E CB -0.338 29.465 29.700 0.172 0.000 0.740 52 E HN 0.405 nan 8.360 nan 0.000 0.454 53 Y N 0.565 120.857 120.300 -0.014 0.000 2.133 53 Y HA -0.032 4.742 4.550 0.373 0.000 0.287 53 Y C 2.260 178.118 175.900 -0.071 0.000 1.134 53 Y CA 2.051 60.117 58.100 -0.058 0.000 1.133 53 Y CB -0.922 37.516 38.460 -0.038 0.000 0.987 53 Y HN 0.103 nan 8.280 nan 0.000 0.502 54 G N -0.079 108.673 108.800 -0.079 0.000 2.442 54 G HA2 -0.255 3.928 3.960 0.372 0.000 0.219 54 G HA3 -0.255 3.928 3.960 0.372 0.000 0.219 54 G C 1.818 176.644 174.900 -0.123 0.000 1.141 54 G CA 0.893 45.913 45.100 -0.134 0.000 0.763 54 G HN 0.368 nan 8.290 nan 0.000 0.554 55 R N -0.846 119.622 120.500 -0.054 0.000 2.075 55 R HA 0.076 4.639 4.340 0.372 0.000 0.232 55 R C 2.457 178.724 176.300 -0.056 0.000 1.126 55 R CA 0.851 56.934 56.100 -0.027 0.000 0.963 55 R CB -0.440 29.867 30.300 0.011 0.000 0.858 55 R HN 0.340 nan 8.270 nan 0.000 0.435 56 L N 0.976 122.133 121.223 -0.110 0.000 2.056 56 L HA -0.121 4.443 4.340 0.372 0.000 0.207 56 L C 1.912 178.644 176.870 -0.230 0.000 1.078 56 L CA 1.553 56.315 54.840 -0.130 0.000 0.749 56 L CB -0.251 41.695 42.059 -0.188 0.000 0.901 56 L HN 0.129 nan 8.230 nan 0.000 0.433 57 L N -0.889 120.059 121.223 -0.459 0.000 2.017 57 L HA -0.200 4.364 4.340 0.372 0.000 0.208 57 L C 2.654 179.196 176.870 -0.547 0.000 1.073 57 L CA 1.338 55.712 54.840 -0.776 0.000 0.745 57 L CB -0.945 40.306 42.059 -1.345 0.000 0.894 57 L HN 0.334 nan 8.230 nan 0.000 0.432 58 A N -1.309 121.352 122.820 -0.265 0.000 1.972 58 A HA -0.270 4.273 4.320 0.372 0.000 0.219 58 A C 2.268 179.871 177.584 0.031 0.000 1.169 58 A CA 1.623 53.646 52.037 -0.024 0.000 0.635 58 A CB -0.940 18.095 19.000 0.058 0.000 0.810 58 A HN 0.550 nan 8.150 nan 0.000 0.446 59 H N -0.851 118.174 119.070 -0.076 0.000 2.357 59 H HA -0.026 4.753 4.556 0.371 0.000 0.301 59 H C 2.003 177.315 175.328 -0.027 0.000 1.082 59 H CA 1.726 57.754 56.048 -0.033 0.000 1.342 59 H CB -0.103 29.644 29.762 -0.025 0.000 1.389 59 H HN 0.457 nan 8.280 nan 0.000 0.511 60 M N 0.370 119.863 119.600 -0.178 0.000 2.159 60 M HA -0.192 4.511 4.480 0.372 0.000 0.263 60 M C 2.610 178.859 176.300 -0.085 0.000 1.063 60 M CA 1.477 56.669 55.300 -0.179 0.000 1.110 60 M CB -0.214 32.305 32.600 -0.135 0.000 1.374 60 M HN 0.377 nan 8.290 nan 0.000 0.411 61 Q N 0.779 120.559 119.800 -0.034 0.000 2.050 61 Q HA -0.216 4.347 4.340 0.372 0.000 0.202 61 Q C 1.648 177.687 176.000 0.064 0.000 0.980 61 Q CA 1.663 57.527 55.803 0.102 0.000 0.840 61 Q CB 0.018 28.906 28.738 0.250 0.000 0.898 61 Q HN 0.532 nan 8.270 nan 0.000 0.424 62 E N 0.323 120.539 120.200 0.025 0.000 2.070 62 E HA -0.217 4.356 4.350 0.372 0.000 0.197 62 E C 1.481 178.072 176.600 -0.016 0.000 1.004 62 E CA 1.452 57.863 56.400 0.019 0.000 0.805 62 E CB 0.005 29.726 29.700 0.034 0.000 0.744 62 E HN 0.439 nan 8.360 nan 0.000 0.451 63 E N -0.845 119.301 120.200 -0.090 0.000 2.489 63 E HA 0.053 4.626 4.350 0.372 0.000 0.193 63 E C 0.775 177.363 176.600 -0.021 0.000 1.057 63 E CA 0.261 56.611 56.400 -0.084 0.000 0.866 63 E CB 0.566 30.154 29.700 -0.188 0.000 0.916 63 E HN 0.398 nan 8.360 nan 0.000 0.500 64 G N 1.048 109.856 108.800 0.013 0.000 2.155 64 G HA2 -0.312 3.871 3.960 0.372 0.000 0.257 64 G HA3 -0.312 3.871 3.960 0.372 0.000 0.257 64 G C 1.019 175.964 174.900 0.074 0.000 0.983 64 G CA 0.506 45.637 45.100 0.052 0.000 0.676 64 G HN 0.268 nan 8.290 nan 0.000 0.528 65 V N 0.479 120.428 119.914 0.059 0.000 2.488 65 V HA 0.196 4.540 4.120 0.372 0.000 0.246 65 V C 1.610 177.809 176.094 0.174 0.000 1.046 65 V CA 2.059 64.420 62.300 0.102 0.000 1.053 65 V CB -0.374 31.473 31.823 0.040 0.000 0.679 65 V HN 0.796 nan 8.190 nan 0.000 0.458 66 I N -2.579 118.091 120.570 0.166 0.000 2.934 66 I HA 0.634 5.027 4.170 0.372 0.000 0.306 66 I C -0.545 175.743 176.117 0.284 0.000 1.110 66 I CA -1.131 60.321 61.300 0.254 0.000 1.019 66 I CB 2.309 40.478 38.000 0.281 0.000 1.227 66 I HN -0.186 nan 8.210 nan 0.000 0.434 67 R N 2.328 123.023 120.500 0.326 0.000 2.562 67 R HA 0.440 5.003 4.340 0.372 0.000 0.298 67 R C -0.831 175.655 176.300 0.310 0.000 0.961 67 R CA -0.980 55.283 56.100 0.272 0.000 0.881 67 R CB 2.448 32.852 30.300 0.173 0.000 1.159 67 R HN 0.584 nan 8.270 nan 0.000 0.450 68 K N 2.931 123.417 120.400 0.143 0.000 2.298 68 K HA 0.187 4.731 4.320 0.372 0.000 0.280 68 K C -0.661 175.828 176.600 -0.185 0.000 1.032 68 K CA -0.228 55.886 56.287 -0.289 0.000 0.958 68 K CB 0.581 32.757 32.500 -0.540 0.000 0.978 68 K HN 0.420 nan 8.250 nan 0.000 0.472 69 L N 6.581 127.674 121.223 -0.217 0.000 2.270 69 L HA 0.194 4.757 4.340 0.372 0.000 0.286 69 L C 1.302 178.046 176.870 -0.211 0.000 1.059 69 L CA -0.251 54.515 54.840 -0.123 0.000 0.839 69 L CB 0.836 42.929 42.059 0.056 0.000 1.221 69 L HN 0.721 nan 8.230 nan 0.000 0.431 70 K N 2.090 122.360 120.400 -0.217 0.000 2.365 70 K HA -0.143 4.400 4.320 0.372 0.000 0.199 70 K C 1.620 178.070 176.600 -0.250 0.000 1.045 70 K CA 0.903 57.066 56.287 -0.206 0.000 0.962 70 K CB 0.123 32.531 32.500 -0.152 0.000 0.759 70 K HN 0.422 nan 8.250 nan 0.000 0.469 71 K N -0.024 120.121 120.400 -0.425 0.000 2.217 71 K HA -0.036 4.508 4.320 0.372 0.000 0.202 71 K C -0.295 176.017 176.600 -0.481 0.000 1.051 71 K CA 0.686 56.633 56.287 -0.567 0.000 0.952 71 K CB 0.131 32.082 32.500 -0.915 0.000 0.736 71 K HN 0.095 nan 8.250 nan 0.000 0.453 72 Y N 0.035 120.304 120.300 -0.052 0.000 2.631 72 Y HA 0.233 5.007 4.550 0.373 0.000 0.328 72 Y C -0.332 175.546 175.900 -0.037 0.000 1.118 72 Y CA -2.337 55.750 58.100 -0.022 0.000 1.206 72 Y CB 0.428 38.906 38.460 0.028 0.000 1.337 72 Y HN -0.121 nan 8.280 nan 0.000 0.515 73 D N 1.276 121.786 120.400 0.183 0.000 2.339 73 D HA 0.074 4.937 4.640 0.372 0.000 0.241 73 D C -0.110 176.246 176.300 0.093 0.000 1.183 73 D CA 0.043 54.101 54.000 0.096 0.000 0.859 73 D CB -0.236 40.620 40.800 0.093 0.000 1.067 73 D HN 0.597 nan 8.370 nan 0.000 0.484 74 N N 2.687 121.399 118.700 0.021 0.000 2.714 74 N HA -0.213 4.750 4.740 0.372 0.000 0.253 74 N C -1.609 173.922 175.510 0.035 0.000 1.024 74 N CA 0.488 53.561 53.050 0.038 0.000 0.726 74 N CB -1.382 37.236 38.487 0.219 0.000 0.908 74 N HN 0.312 nan 8.380 nan 0.000 0.542 75 C N 0.280 119.481 119.300 -0.165 0.000 2.493 75 C HA 0.799 5.482 4.460 0.372 0.000 0.326 75 C C -0.148 174.698 174.990 -0.241 0.000 1.200 75 C CA -0.567 58.482 59.018 0.052 0.000 1.739 75 C CB 0.470 28.434 27.740 0.375 0.000 2.300 75 C HN 0.547 nan 8.230 nan 0.000 0.500 76 W N 1.798 123.292 121.300 0.324 0.000 3.031 76 W HA 0.723 5.607 4.660 0.373 0.000 0.337 76 W C -0.888 175.846 176.519 0.357 0.000 1.187 76 W CA -0.718 56.788 57.345 0.268 0.000 1.166 76 W CB 1.036 30.601 29.460 0.175 0.000 1.437 76 W HN 0.322 nan 8.180 nan 0.000 0.551 77 L N 2.477 124.019 121.223 0.531 0.000 2.409 77 L HA 0.905 5.468 4.340 0.372 0.000 0.272 77 L C -0.900 176.192 176.870 0.371 0.000 0.980 77 L CA -0.853 54.247 54.840 0.434 0.000 0.826 77 L CB 1.439 43.688 42.059 0.316 0.000 1.268 77 L HN 0.529 nan 8.230 nan 0.000 0.407 78 A N 5.985 129.015 122.820 0.350 0.000 2.331 78 A HA 0.822 5.366 4.320 0.372 0.000 0.320 78 A C -1.435 176.231 177.584 0.136 0.000 1.138 78 A CA -0.510 51.685 52.037 0.263 0.000 0.790 78 A CB 0.874 20.068 19.000 0.324 0.000 1.206 78 A HN 0.686 nan 8.150 nan 0.000 0.470 79 L N 2.703 123.980 121.223 0.090 0.000 2.313 79 L HA 0.534 5.097 4.340 0.372 0.000 0.283 79 L C 0.745 177.541 176.870 -0.124 0.000 1.013 79 L CA -0.644 54.225 54.840 0.047 0.000 0.816 79 L CB 2.010 44.128 42.059 0.098 0.000 1.236 79 L HN 0.892 nan 8.230 nan 0.000 0.419 80 T N -2.315 112.045 114.554 -0.323 0.000 2.881 80 T HA 0.188 4.761 4.350 0.372 0.000 0.278 80 T C -0.032 174.489 174.700 -0.297 0.000 0.982 80 T CA -0.853 60.761 62.100 -0.810 0.000 0.989 80 T CB 1.595 69.691 68.868 -1.288 0.000 1.058 80 T HN 0.485 nan 8.240 nan 0.000 0.529 81 D N 2.057 122.332 120.400 -0.208 0.000 2.487 81 D HA 0.065 4.929 4.640 0.372 0.000 0.243 81 D C -1.078 175.213 176.300 -0.014 0.000 1.154 81 D CA -1.807 52.207 54.000 0.024 0.000 0.876 81 D CB 1.217 42.156 40.800 0.230 0.000 1.161 81 D HN 0.290 nan 8.370 nan 0.000 0.478 82 P HA -0.104 nan 4.420 nan 0.000 0.225 82 P C 0.935 178.281 177.300 0.077 0.000 1.148 82 P CA 0.747 63.919 63.100 0.121 0.000 0.779 82 P CB 0.252 32.002 31.700 0.085 0.000 0.780 83 R N -0.413 120.121 120.500 0.056 0.000 2.235 83 R HA -0.010 4.553 4.340 0.372 0.000 0.213 83 R C 0.384 176.707 176.300 0.037 0.000 1.059 83 R CA 0.649 56.782 56.100 0.054 0.000 0.997 83 R CB -0.223 30.118 30.300 0.068 0.000 0.884 83 R HN 0.115 nan 8.270 nan 0.000 0.462 84 D N 0.107 120.518 120.400 0.018 0.000 2.412 84 D HA 0.076 4.939 4.640 0.372 0.000 0.276 84 D C 0.291 176.457 176.300 -0.223 0.000 1.196 84 D CA -0.301 53.720 54.000 0.035 0.000 0.905 84 D CB 1.209 42.203 40.800 0.323 0.000 1.081 84 D HN -0.044 nan 8.370 nan 0.000 0.502 85 V N 0.237 119.857 119.914 -0.490 0.000 3.398 85 V HA 0.854 5.197 4.120 0.372 0.000 0.298 85 V C 0.402 175.592 176.094 -1.507 0.000 1.496 85 V CA 0.325 61.977 62.300 -1.080 0.000 1.044 85 V CB -0.124 31.088 31.823 -1.017 0.000 0.880 85 V HN 0.415 nan 8.190 nan 0.000 0.443 86 A N -0.102 122.182 122.820 -0.893 0.000 2.586 86 A HA 0.684 5.227 4.320 0.372 0.000 0.291 86 A C -0.486 177.105 177.584 0.011 0.000 1.062 86 A CA -0.972 50.838 52.037 -0.379 0.000 0.666 86 A CB 1.003 19.899 19.000 -0.174 0.000 1.281 86 A HN 0.206 nan 8.150 nan 0.000 0.421 87 R N 0.327 120.932 120.500 0.175 0.000 2.583 87 R HA 0.149 4.713 4.340 0.372 0.000 0.274 87 R C -0.648 175.718 176.300 0.110 0.000 0.998 87 R CA 0.542 56.752 56.100 0.184 0.000 1.081 87 R CB -0.007 30.418 30.300 0.208 0.000 0.940 87 R HN 0.489 nan 8.270 nan 0.000 0.413 88 I N 3.735 124.376 120.570 0.118 0.000 2.371 88 I HA 0.080 4.473 4.170 0.372 0.000 0.282 88 I C 0.719 176.889 176.117 0.089 0.000 1.031 88 I CA -0.206 61.148 61.300 0.088 0.000 1.180 88 I CB 1.399 39.456 38.000 0.094 0.000 1.336 88 I HN 0.603 nan 8.210 nan 0.000 0.467 89 E N 2.751 122.984 120.200 0.055 0.000 2.110 89 E HA -0.176 4.397 4.350 0.372 0.000 0.193 89 E C 2.055 178.688 176.600 0.055 0.000 0.988 89 E CA 1.718 58.139 56.400 0.036 0.000 0.804 89 E CB 0.168 29.858 29.700 -0.017 0.000 0.745 89 E HN 0.748 nan 8.360 nan 0.000 0.458 90 S N -0.177 115.555 115.700 0.054 0.000 2.547 90 S HA -0.061 4.633 4.470 0.372 0.000 0.235 90 S C 1.286 175.934 174.600 0.079 0.000 0.980 90 S CA 0.720 58.956 58.200 0.060 0.000 0.941 90 S CB 0.023 63.253 63.200 0.051 0.000 0.763 90 S HN 0.091 nan 8.310 nan 0.000 0.532 91 K N 0.721 121.180 120.400 0.098 0.000 2.469 91 K HA 0.217 4.760 4.320 0.372 0.000 0.204 91 K C -0.698 175.994 176.600 0.153 0.000 1.047 91 K CA -0.049 56.311 56.287 0.122 0.000 1.072 91 K CB 1.166 33.742 32.500 0.127 0.000 0.863 91 K HN 0.188 nan 8.250 nan 0.000 0.530 92 T N 1.813 116.457 114.554 0.149 0.000 2.771 92 T HA 0.413 4.987 4.350 0.372 0.000 0.281 92 T C -0.437 174.372 174.700 0.182 0.000 0.982 92 T CA -0.680 61.538 62.100 0.196 0.000 0.978 92 T CB 1.453 70.439 68.868 0.197 0.000 0.930 92 T HN 0.011 nan 8.240 nan 0.000 0.447 93 V N 1.167 121.217 119.914 0.228 0.000 3.007 93 V HA 0.771 5.114 4.120 0.372 0.000 0.311 93 V C -1.067 175.162 176.094 0.224 0.000 1.120 93 V CA -1.248 61.153 62.300 0.169 0.000 0.980 93 V CB 1.893 33.771 31.823 0.093 0.000 1.033 93 V HN 0.825 nan 8.190 nan 0.000 0.429 94 I N 2.921 123.571 120.570 0.133 0.000 2.465 94 I HA 0.548 4.941 4.170 0.372 0.000 0.291 94 I C -1.171 174.961 176.117 0.025 0.000 1.014 94 I CA -0.622 60.747 61.300 0.115 0.000 1.093 94 I CB 2.086 40.163 38.000 0.128 0.000 1.267 94 I HN 0.498 nan 8.210 nan 0.000 0.431 95 I N 5.442 125.979 120.570 -0.055 0.000 2.339 95 I HA 0.421 4.814 4.170 0.372 0.000 0.290 95 I C 0.286 176.436 176.117 0.055 0.000 0.994 95 I CA 0.134 61.356 61.300 -0.131 0.000 1.191 95 I CB 1.664 39.504 38.000 -0.267 0.000 1.343 95 I HN 0.623 nan 8.210 nan 0.000 0.458 96 T N 0.792 115.510 114.554 0.275 0.000 2.883 96 T HA 0.334 4.907 4.350 0.372 0.000 0.296 96 T C 0.483 175.434 174.700 0.418 0.000 1.117 96 T CA -0.725 61.556 62.100 0.303 0.000 1.006 96 T CB 1.611 70.642 68.868 0.272 0.000 1.191 96 T HN 0.544 nan 8.240 nan 0.000 0.508 97 Q N 0.019 119.958 119.800 0.232 0.000 2.061 97 Q HA -0.072 4.491 4.340 0.372 0.000 0.204 97 Q C -0.011 176.125 176.000 0.227 0.000 0.984 97 Q CA 1.341 57.268 55.803 0.206 0.000 0.846 97 Q CB 0.167 28.963 28.738 0.098 0.000 0.902 97 Q HN 0.613 nan 8.270 nan 0.000 0.421 98 E N 0.119 120.371 120.200 0.087 0.000 2.166 98 E HA 0.018 4.591 4.350 0.372 0.000 0.275 98 E C -0.176 176.147 176.600 -0.462 0.000 0.941 98 E CA -0.204 56.112 56.400 -0.140 0.000 0.784 98 E CB 1.617 31.246 29.700 -0.119 0.000 1.115 98 E HN 0.307 nan 8.360 nan 0.000 0.399 99 Q N 3.158 122.278 119.800 -1.133 0.000 2.096 99 Q HA -0.209 4.355 4.340 0.372 0.000 0.204 99 Q C 1.895 177.509 176.000 -0.643 0.000 0.982 99 Q CA 1.551 56.367 55.803 -1.645 0.000 0.850 99 Q CB 0.119 27.897 28.738 -1.601 0.000 0.901 99 Q HN 0.417 nan 8.270 nan 0.000 0.422 100 R N 0.055 120.311 120.500 -0.407 0.000 2.159 100 R HA -0.159 4.405 4.340 0.372 0.000 0.237 100 R C 1.163 177.390 176.300 -0.122 0.000 1.131 100 R CA 1.652 57.625 56.100 -0.212 0.000 0.982 100 R CB 0.014 30.219 30.300 -0.159 0.000 0.868 100 R HN 0.389 nan 8.270 nan 0.000 0.453 101 D N -1.034 119.301 120.400 -0.108 0.000 2.264 101 D HA -0.085 4.778 4.640 0.372 0.000 0.208 101 D C 1.339 177.677 176.300 0.063 0.000 0.966 101 D CA 1.252 55.247 54.000 -0.009 0.000 0.864 101 D CB 0.117 40.917 40.800 0.001 0.000 0.933 101 D HN 0.237 nan 8.370 nan 0.000 0.499 102 T N -0.217 114.357 114.554 0.033 0.000 2.983 102 T HA 0.093 4.666 4.350 0.372 0.000 0.250 102 T C 0.854 175.591 174.700 0.062 0.000 1.037 102 T CA 0.346 62.516 62.100 0.117 0.000 1.142 102 T CB 0.687 69.704 68.868 0.249 0.000 0.876 102 T HN 0.017 nan 8.240 nan 0.000 0.455 103 V N -0.679 119.231 119.914 -0.006 0.000 2.888 103 V HA 0.620 4.963 4.120 0.372 0.000 0.309 103 V C -3.309 172.745 176.094 -0.067 0.000 1.114 103 V CA -3.293 58.992 62.300 -0.026 0.000 0.940 103 V CB 1.940 33.769 31.823 0.010 0.000 1.021 103 V HN -0.136 nan 8.190 nan 0.000 0.426 104 P HA 0.287 nan 4.420 nan 0.000 0.269 104 P C -0.577 176.674 177.300 -0.082 0.000 1.215 104 P CA -0.127 62.927 63.100 -0.077 0.000 0.780 104 P CB 0.336 31.991 31.700 -0.075 0.000 0.898 105 I N 3.649 124.166 120.570 -0.087 0.000 2.322 105 I HA 0.218 4.611 4.170 0.372 0.000 0.292 105 I C -2.045 174.028 176.117 -0.072 0.000 1.060 105 I CA -2.962 58.289 61.300 -0.082 0.000 1.309 105 I CB -0.059 37.888 38.000 -0.088 0.000 1.415 105 I HN 0.154 nan 8.210 nan 0.000 0.492 106 P HA 0.204 nan 4.420 nan 0.000 0.272 106 P C 0.651 177.915 177.300 -0.060 0.000 1.223 106 P CA -0.452 62.604 63.100 -0.073 0.000 0.784 106 P CB 1.380 33.039 31.700 -0.068 0.000 0.923 107 K N 0.524 120.886 120.400 -0.064 0.000 2.116 107 K HA -0.002 4.541 4.320 0.372 0.000 0.203 107 K C 1.238 177.815 176.600 -0.037 0.000 1.052 107 K CA 1.350 57.607 56.287 -0.049 0.000 0.952 107 K CB 0.165 32.635 32.500 -0.050 0.000 0.729 107 K HN 0.341 nan 8.250 nan 0.000 0.446 108 S N -1.049 114.627 115.700 -0.039 0.000 2.877 108 S HA 0.235 4.928 4.470 0.372 0.000 0.230 108 S C 0.829 175.416 174.600 -0.020 0.000 0.999 108 S CA 0.064 58.248 58.200 -0.027 0.000 0.866 108 S CB 0.813 63.998 63.200 -0.025 0.000 0.819 108 S HN 0.435 nan 8.310 nan 0.000 0.607 109 G N 0.586 109.371 108.800 -0.024 0.000 3.135 109 G HA2 0.528 4.712 3.960 0.372 0.000 0.159 109 G HA3 0.528 4.712 3.960 0.372 0.000 0.159 109 G C -0.974 173.919 174.900 -0.013 0.000 1.244 109 G CA -0.413 44.680 45.100 -0.013 0.000 0.965 109 G HN 0.285 nan 8.290 nan 0.000 0.599 110 Q N -0.028 119.770 119.800 -0.003 0.000 2.259 110 Q HA 0.444 5.007 4.340 0.372 0.000 0.246 110 Q C -0.072 175.925 176.000 -0.005 0.000 0.920 110 Q CA -0.348 55.458 55.803 0.005 0.000 0.895 110 Q CB 1.063 29.811 28.738 0.018 0.000 1.220 110 Q HN 0.409 nan 8.270 nan 0.000 0.439 111 S N 1.946 117.646 115.700 -0.000 0.000 2.531 111 S HA 0.047 4.740 4.470 0.372 0.000 0.279 111 S C 0.279 174.882 174.600 0.005 0.000 1.305 111 S CA -0.008 58.185 58.200 -0.012 0.000 1.058 111 S CB 0.580 63.779 63.200 -0.003 0.000 0.899 111 S HN 0.715 nan 8.310 nan 0.000 0.493 112 Q N 3.777 123.576 119.800 -0.002 0.000 2.282 112 Q HA 0.269 4.833 4.340 0.372 0.000 0.206 112 Q C 0.677 176.690 176.000 0.020 0.000 0.878 112 Q CA 0.162 55.979 55.803 0.023 0.000 0.944 112 Q CB 0.205 28.983 28.738 0.066 0.000 1.100 112 Q HN 0.693 nan 8.270 nan 0.000 0.509 113 L N -0.423 120.804 121.223 0.007 0.000 2.667 113 L HA 0.373 4.936 4.340 0.372 0.000 0.232 113 L C 0.702 177.617 176.870 0.075 0.000 1.138 113 L CA -0.222 54.633 54.840 0.024 0.000 0.921 113 L CB 0.699 42.709 42.059 -0.082 0.000 1.180 113 L HN 0.151 nan 8.230 nan 0.000 0.487 114 G N 0.250 109.081 108.800 0.052 0.000 2.337 114 G HA2 0.262 4.446 3.960 0.372 0.000 0.298 114 G HA3 0.262 4.446 3.960 0.372 0.000 0.298 114 G C -1.492 173.459 174.900 0.086 0.000 1.335 114 G CA -0.975 44.166 45.100 0.068 0.000 0.875 114 G HN -0.007 nan 8.290 nan 0.000 0.579 115 R N -0.469 120.100 120.500 0.116 0.000 2.507 115 R HA 0.322 4.886 4.340 0.372 0.000 0.298 115 R C -1.342 175.080 176.300 0.203 0.000 1.087 115 R CA -0.552 55.634 56.100 0.144 0.000 0.917 115 R CB 2.115 32.478 30.300 0.104 0.000 1.173 115 R HN 0.598 nan 8.270 nan 0.000 0.472 116 W N 5.651 126.977 121.300 0.043 0.000 2.316 116 W HA 0.469 5.349 4.660 0.366 0.000 0.321 116 W C -0.764 175.791 176.519 0.059 0.000 1.203 116 W CA -0.635 56.738 57.345 0.046 0.000 1.214 116 W CB 1.060 30.540 29.460 0.034 0.000 1.169 116 W HN 0.392 nan 8.180 nan 0.000 0.561 117 M N 6.002 125.163 119.600 -0.733 0.000 2.393 117 M HA 0.320 5.024 4.480 0.372 0.000 0.299 117 M C -0.093 175.401 176.300 -1.344 0.000 1.103 117 M CA -0.599 54.212 55.300 -0.815 0.000 0.910 117 M CB 1.650 34.083 32.600 -0.279 0.000 1.659 117 M HN 0.572 nan 8.290 nan 0.000 0.445 118 S N 2.782 117.727 115.700 -1.259 0.000 2.584 118 S HA 0.134 4.827 4.470 0.372 0.000 0.270 118 S C 0.612 175.047 174.600 -0.274 0.000 1.346 118 S CA -0.212 57.535 58.200 -0.755 0.000 1.018 118 S CB 0.648 63.644 63.200 -0.339 0.000 0.899 118 S HN 0.850 nan 8.310 nan 0.000 0.542 119 E N 1.451 121.595 120.200 -0.092 0.000 2.118 119 E HA -0.205 4.368 4.350 0.372 0.000 0.195 119 E C 1.664 178.288 176.600 0.040 0.000 0.992 119 E CA 1.578 57.985 56.400 0.012 0.000 0.804 119 E CB -0.262 29.458 29.700 0.033 0.000 0.741 119 E HN 0.773 nan 8.360 nan 0.000 0.458 120 E N 1.209 121.414 120.200 0.009 0.000 2.051 120 E HA -0.163 4.410 4.350 0.372 0.000 0.192 120 E C 1.750 178.348 176.600 -0.004 0.000 0.991 120 E CA 1.254 57.659 56.400 0.008 0.000 0.799 120 E CB -0.136 29.573 29.700 0.014 0.000 0.748 120 E HN 0.187 nan 8.360 nan 0.000 0.449 121 D N -0.399 119.986 120.400 -0.025 0.000 2.144 121 D HA -0.129 4.734 4.640 0.372 0.000 0.200 121 D C 1.636 177.942 176.300 0.011 0.000 0.978 121 D CA 0.602 54.587 54.000 -0.025 0.000 0.833 121 D CB -0.294 40.468 40.800 -0.063 0.000 0.961 121 D HN 0.112 nan 8.370 nan 0.000 0.470 122 F N 1.712 121.609 119.950 -0.089 0.000 2.134 122 F HA -0.143 4.613 4.527 0.383 0.000 0.299 122 F C 2.227 178.038 175.800 0.018 0.000 1.097 122 F CA 1.227 59.203 58.000 -0.040 0.000 1.264 122 F CB -0.021 38.936 39.000 -0.072 0.000 1.001 122 F HN -0.214 nan 8.300 nan 0.000 0.479 123 E N 0.620 120.753 120.200 -0.111 0.000 2.077 123 E HA -0.187 4.387 4.350 0.372 0.000 0.193 123 E C 2.177 178.706 176.600 -0.118 0.000 0.989 123 E CA 1.521 57.828 56.400 -0.155 0.000 0.800 123 E CB -0.180 29.492 29.700 -0.047 0.000 0.746 123 E HN 0.367 nan 8.360 nan 0.000 0.452 124 K N -0.427 119.919 120.400 -0.090 0.000 2.026 124 K HA -0.104 4.440 4.320 0.372 0.000 0.208 124 K C 2.139 178.670 176.600 -0.114 0.000 1.048 124 K CA 1.156 57.399 56.287 -0.074 0.000 0.929 124 K CB -0.234 32.236 32.500 -0.049 0.000 0.713 124 K HN 0.145 nan 8.250 nan 0.000 0.439 125 A N 1.077 123.803 122.820 -0.157 0.000 1.908 125 A HA -0.206 4.338 4.320 0.372 0.000 0.218 125 A C 2.015 179.450 177.584 -0.248 0.000 1.181 125 A CA 1.377 53.306 52.037 -0.180 0.000 0.627 125 A CB -0.748 18.177 19.000 -0.125 0.000 0.818 125 A HN 0.380 nan 8.150 nan 0.000 0.445 126 F N 1.406 121.023 119.950 -0.555 0.000 2.102 126 F HA -0.200 4.548 4.527 0.368 0.000 0.298 126 F C 1.980 177.661 175.800 -0.198 0.000 1.105 126 F CA 2.094 59.833 58.000 -0.435 0.000 1.239 126 F CB -0.229 38.336 39.000 -0.725 0.000 0.991 126 F HN 0.208 nan 8.300 nan 0.000 0.474 127 N N 0.720 119.398 118.700 -0.036 0.000 2.289 127 N HA -0.115 4.848 4.740 0.372 0.000 0.184 127 N C 1.668 177.075 175.510 -0.171 0.000 1.016 127 N CA 1.212 54.217 53.050 -0.074 0.000 0.872 127 N CB -0.650 37.840 38.487 0.003 0.000 0.973 127 N HN 0.416 nan 8.380 nan 0.000 0.433 128 A N -0.065 122.632 122.820 -0.205 0.000 2.238 128 A HA 0.124 4.667 4.320 0.372 0.000 0.208 128 A C 1.979 179.348 177.584 -0.357 0.000 1.177 128 A CA 0.480 52.386 52.037 -0.219 0.000 0.804 128 A CB 0.112 19.010 19.000 -0.170 0.000 0.823 128 A HN 0.176 nan 8.150 nan 0.000 0.482 129 R N -2.980 117.183 120.500 -0.562 0.000 2.493 129 R HA 0.303 4.866 4.340 0.372 0.000 0.177 129 R C 1.277 176.994 176.300 -0.971 0.000 0.861 129 R CA 0.408 55.847 56.100 -1.102 0.000 1.083 129 R CB -0.144 29.030 30.300 -1.877 0.000 1.328 129 R HN 0.391 nan 8.270 nan 0.000 0.615 130 F N 1.895 121.380 119.950 -0.773 0.000 2.234 130 F HA 0.120 4.868 4.527 0.368 0.000 0.296 130 F C -1.363 174.260 175.800 -0.295 0.000 1.089 130 F CA -0.209 57.477 58.000 -0.523 0.000 1.343 130 F CB -0.804 37.675 39.000 -0.867 0.000 1.040 130 F HN -0.194 nan 8.300 nan 0.000 0.498 131 P HA 0.081 nan 4.420 nan 0.000 0.260 131 P C 0.676 177.951 177.300 -0.042 0.000 1.185 131 P CA 1.578 64.641 63.100 -0.062 0.000 0.763 131 P CB 0.142 31.802 31.700 -0.066 0.000 0.776 132 G N 3.004 111.798 108.800 -0.009 0.000 2.184 132 G HA2 -0.396 3.788 3.960 0.372 0.000 0.264 132 G HA3 -0.396 3.788 3.960 0.372 0.000 0.264 132 G C 1.164 176.059 174.900 -0.008 0.000 0.975 132 G CA 0.303 45.400 45.100 -0.005 0.000 0.642 132 G HN 0.683 nan 8.290 nan 0.000 0.536 133 C N -0.999 118.301 119.300 -0.001 0.000 2.437 133 C HA 0.471 5.154 4.460 0.372 0.000 0.283 133 C C 2.338 177.308 174.990 -0.032 0.000 1.424 133 C CA 1.371 60.388 59.018 -0.001 0.000 1.782 133 C CB -0.700 27.073 27.740 0.055 0.000 1.833 133 C HN 0.483 nan 8.230 nan 0.000 0.532 134 M N 0.408 119.998 119.600 -0.016 0.000 2.419 134 M HA 0.185 4.888 4.480 0.372 0.000 0.252 134 M C 0.593 176.876 176.300 -0.030 0.000 1.143 134 M CA -0.069 55.214 55.300 -0.028 0.000 0.985 134 M CB -0.147 32.444 32.600 -0.014 0.000 1.489 134 M HN 0.238 nan 8.290 nan 0.000 0.484 135 K N 1.125 121.509 120.400 -0.026 0.000 2.511 135 K HA 0.069 4.612 4.320 0.372 0.000 0.280 135 K C 1.156 177.728 176.600 -0.047 0.000 1.008 135 K CA 1.357 57.625 56.287 -0.031 0.000 1.050 135 K CB 0.152 32.637 32.500 -0.025 0.000 0.889 135 K HN 0.467 nan 8.250 nan 0.000 0.484 136 G N 3.272 112.031 108.800 -0.068 0.000 2.184 136 G HA2 -0.301 3.882 3.960 0.372 0.000 0.264 136 G HA3 -0.301 3.882 3.960 0.372 0.000 0.264 136 G C -0.093 174.766 174.900 -0.069 0.000 0.975 136 G CA 0.411 45.464 45.100 -0.078 0.000 0.642 136 G HN 0.623 nan 8.290 nan 0.000 0.536 137 R N -0.286 120.177 120.500 -0.060 0.000 2.873 137 R HA 0.609 5.172 4.340 0.372 0.000 0.264 137 R C -0.473 175.801 176.300 -0.044 0.000 1.026 137 R CA -0.535 55.549 56.100 -0.027 0.000 1.002 137 R CB 1.061 31.353 30.300 -0.015 0.000 1.174 137 R HN 0.109 nan 8.270 nan 0.000 0.488 138 T N 2.356 116.886 114.554 -0.039 0.000 2.832 138 T HA 0.165 4.738 4.350 0.372 0.000 0.296 138 T C 0.160 174.705 174.700 -0.259 0.000 0.968 138 T CA -0.141 61.855 62.100 -0.173 0.000 1.107 138 T CB 0.543 69.154 68.868 -0.428 0.000 0.916 138 T HN 0.343 nan 8.240 nan 0.000 0.517 139 M N 4.949 124.437 119.600 -0.188 0.000 2.077 139 M HA 0.338 5.042 4.480 0.372 0.000 0.348 139 M C -1.499 174.706 176.300 -0.159 0.000 1.252 139 M CA -0.600 54.633 55.300 -0.111 0.000 1.096 139 M CB 0.088 32.652 32.600 -0.059 0.000 1.568 139 M HN 0.558 nan 8.290 nan 0.000 0.456 140 Y N 3.913 124.266 120.300 0.088 0.000 2.316 140 Y HA 0.387 5.160 4.550 0.371 0.000 0.331 140 Y C -0.027 175.940 175.900 0.112 0.000 1.083 140 Y CA -0.626 57.539 58.100 0.108 0.000 1.206 140 Y CB 0.956 39.448 38.460 0.052 0.000 1.195 140 Y HN 0.355 nan 8.280 nan 0.000 0.497 141 V N 6.084 126.157 119.914 0.265 0.000 2.333 141 V HA 0.270 4.613 4.120 0.372 0.000 0.274 141 V C -0.082 176.146 176.094 0.223 0.000 1.028 141 V CA -0.678 61.741 62.300 0.198 0.000 0.851 141 V CB 0.360 32.256 31.823 0.121 0.000 1.000 141 V HN 0.582 nan 8.190 nan 0.000 0.456 142 I N 8.039 128.755 120.570 0.243 0.000 2.337 142 I HA 0.342 4.735 4.170 0.372 0.000 0.285 142 I C -2.429 173.874 176.117 0.310 0.000 1.041 142 I CA -1.902 59.548 61.300 0.249 0.000 1.199 142 I CB 1.664 39.793 38.000 0.215 0.000 1.370 142 I HN 0.407 nan 8.210 nan 0.000 0.470 143 P HA 0.289 nan 4.420 nan 0.000 0.287 143 P C -1.022 176.399 177.300 0.201 0.000 1.294 143 P CA -0.179 62.993 63.100 0.121 0.000 0.776 143 P CB 0.352 32.069 31.700 0.028 0.000 0.889 144 F N -0.081 119.899 119.950 0.049 0.000 2.588 144 F HA 0.746 5.475 4.527 0.336 0.000 0.310 144 F C -0.652 175.176 175.800 0.047 0.000 1.082 144 F CA -1.366 56.654 58.000 0.033 0.000 0.929 144 F CB 1.441 40.456 39.000 0.026 0.000 1.254 144 F HN 0.153 nan 8.300 nan 0.000 0.455 145 S N 3.842 119.606 115.700 0.107 0.000 2.451 145 S HA 0.614 5.307 4.470 0.372 0.000 0.301 145 S C -0.540 174.073 174.600 0.022 0.000 1.116 145 S CA -0.793 57.413 58.200 0.010 0.000 1.093 145 S CB 0.550 63.740 63.200 -0.017 0.000 1.017 145 S HN 0.618 nan 8.310 nan 0.000 0.482 146 M N 4.536 124.083 119.600 -0.089 0.000 2.111 146 M HA 0.453 5.156 4.480 0.372 0.000 0.351 146 M C 0.669 176.762 176.300 -0.345 0.000 1.214 146 M CA 0.098 55.214 55.300 -0.307 0.000 1.120 146 M CB -0.429 31.790 32.600 -0.635 0.000 1.443 146 M HN 1.016 nan 8.290 nan 0.000 0.429 147 G N 5.381 114.000 108.800 -0.302 0.000 2.515 147 G HA2 -0.015 4.169 3.960 0.372 0.000 0.686 147 G HA3 -0.015 4.169 3.960 0.372 0.000 0.686 147 G C -3.378 171.412 174.900 -0.184 0.000 1.274 147 G CA -1.428 43.521 45.100 -0.252 0.000 0.874 147 G HN 0.359 nan 8.290 nan 0.000 0.631 148 P HA 0.170 nan 4.420 nan 0.000 0.263 148 P C 1.675 178.889 177.300 -0.144 0.000 1.175 148 P CA -0.117 62.853 63.100 -0.217 0.000 0.761 148 P CB 0.322 31.875 31.700 -0.246 0.000 0.794 149 L N 2.607 123.754 121.223 -0.127 0.000 2.021 149 L HA -0.219 4.345 4.340 0.372 0.000 0.215 149 L C 2.437 179.263 176.870 -0.074 0.000 1.074 149 L CA 2.283 57.072 54.840 -0.085 0.000 0.760 149 L CB -1.304 40.710 42.059 -0.075 0.000 0.889 149 L HN 0.557 nan 8.230 nan 0.000 0.433 150 G N -1.440 107.309 108.800 -0.086 0.000 2.744 150 G HA2 -0.106 4.077 3.960 0.372 0.000 0.211 150 G HA3 -0.106 4.077 3.960 0.372 0.000 0.211 150 G C 0.777 175.633 174.900 -0.072 0.000 1.143 150 G CA 0.099 45.155 45.100 -0.073 0.000 0.788 150 G HN 0.245 nan 8.290 nan 0.000 0.534 151 S N 0.877 116.527 115.700 -0.083 0.000 2.533 151 S HA 0.289 4.982 4.470 0.372 0.000 0.282 151 S C -1.003 173.555 174.600 -0.071 0.000 1.304 151 S CA -1.094 57.056 58.200 -0.084 0.000 1.063 151 S CB 1.409 64.551 63.200 -0.097 0.000 0.881 151 S HN -0.008 nan 8.310 nan 0.000 0.493 152 P HA 0.052 nan 4.420 nan 0.000 0.230 152 P C 0.660 177.884 177.300 -0.128 0.000 1.158 152 P CA 0.739 63.787 63.100 -0.087 0.000 0.769 152 P CB 0.093 31.741 31.700 -0.085 0.000 0.807 153 L N -2.251 118.896 121.223 -0.126 0.000 2.529 153 L HA 0.227 4.790 4.340 0.372 0.000 0.223 153 L C 1.227 178.092 176.870 -0.008 0.000 1.113 153 L CA -0.350 54.387 54.840 -0.171 0.000 0.861 153 L CB -0.435 41.547 42.059 -0.128 0.000 1.012 153 L HN -0.125 nan 8.230 nan 0.000 0.461 154 A N 0.795 123.631 122.820 0.026 0.000 2.332 154 A HA 0.473 5.016 4.320 0.372 0.000 0.258 154 A C -0.064 177.639 177.584 0.198 0.000 1.087 154 A CA 0.008 52.112 52.037 0.112 0.000 0.802 154 A CB 0.434 19.433 19.000 -0.001 0.000 1.042 154 A HN 0.037 nan 8.150 nan 0.000 0.489 155 K N 0.981 121.576 120.400 0.325 0.000 2.464 155 K HA 0.530 5.074 4.320 0.372 0.000 0.253 155 K C -1.423 175.357 176.600 0.301 0.000 0.933 155 K CA -0.248 56.259 56.287 0.368 0.000 0.801 155 K CB 2.139 35.014 32.500 0.625 0.000 1.271 155 K HN 0.631 nan 8.250 nan 0.000 0.430 156 I N 0.900 121.610 120.570 0.233 0.000 2.437 156 I HA 0.453 4.847 4.170 0.372 0.000 0.298 156 I C 0.617 176.769 176.117 0.059 0.000 0.984 156 I CA -0.525 60.813 61.300 0.065 0.000 1.214 156 I CB 2.020 40.029 38.000 0.013 0.000 1.365 156 I HN 0.650 nan 8.210 nan 0.000 0.469 157 G N 6.028 114.591 108.800 -0.395 0.000 2.569 157 G HA2 0.727 4.910 3.960 0.372 0.000 0.300 157 G HA3 0.727 4.910 3.960 0.372 0.000 0.300 157 G C -1.107 173.477 174.900 -0.527 0.000 1.269 157 G CA -0.424 44.380 45.100 -0.493 0.000 0.959 157 G HN 0.315 nan 8.290 nan 0.000 0.478 158 I N 0.838 121.372 120.570 -0.060 0.000 2.410 158 I HA 0.338 4.731 4.170 0.372 0.000 0.286 158 I C -0.397 176.026 176.117 0.511 0.000 1.009 158 I CA -0.681 60.713 61.300 0.157 0.000 1.111 158 I CB 1.555 39.567 38.000 0.020 0.000 1.262 158 I HN 0.637 nan 8.210 nan 0.000 0.443 159 E N 7.232 127.800 120.200 0.612 0.000 2.134 159 E HA 0.544 5.118 4.350 0.372 0.000 0.278 159 E C -1.373 175.450 176.600 0.372 0.000 0.959 159 E CA -0.590 56.122 56.400 0.520 0.000 0.783 159 E CB 1.280 31.222 29.700 0.403 0.000 1.095 159 E HN 0.496 nan 8.360 nan 0.000 0.399 160 L N 3.882 125.303 121.223 0.329 0.000 2.289 160 L HA 0.503 5.066 4.340 0.372 0.000 0.285 160 L C 0.232 177.248 176.870 0.243 0.000 1.049 160 L CA -0.501 54.454 54.840 0.192 0.000 0.804 160 L CB 1.673 43.730 42.059 -0.004 0.000 1.195 160 L HN 0.512 nan 8.230 nan 0.000 0.428 161 T N -0.528 114.175 114.554 0.249 0.000 2.894 161 T HA 0.289 4.863 4.350 0.372 0.000 0.309 161 T C -0.625 174.241 174.700 0.277 0.000 1.208 161 T CA -0.611 61.667 62.100 0.297 0.000 1.016 161 T CB 1.577 70.644 68.868 0.332 0.000 1.192 161 T HN 0.738 nan 8.240 nan 0.000 0.491 162 D N 1.017 121.537 120.400 0.200 0.000 2.424 162 D HA 0.231 5.095 4.640 0.372 0.000 0.220 162 D C 0.262 176.676 176.300 0.190 0.000 1.150 162 D CA -0.225 53.877 54.000 0.171 0.000 0.831 162 D CB 0.256 41.073 40.800 0.027 0.000 0.981 162 D HN 0.250 nan 8.370 nan 0.000 0.500 163 S N 0.643 116.461 115.700 0.197 0.000 2.566 163 S HA 0.421 5.115 4.470 0.372 0.000 0.324 163 S C -1.944 172.634 174.600 -0.036 0.000 1.081 163 S CA -1.495 56.752 58.200 0.078 0.000 1.105 163 S CB 1.663 64.905 63.200 0.069 0.000 0.981 163 S HN -0.270 nan 8.310 nan 0.000 0.464 164 P HA -0.136 nan 4.420 nan 0.000 0.216 164 P C 0.999 178.191 177.300 -0.181 0.000 1.150 164 P CA 0.954 63.853 63.100 -0.336 0.000 0.843 164 P CB -0.112 31.484 31.700 -0.174 0.000 0.787 165 Y N 0.359 120.559 120.300 -0.168 0.000 2.151 165 Y HA -0.250 4.521 4.550 0.369 0.000 0.284 165 Y C 2.046 177.884 175.900 -0.102 0.000 1.166 165 Y CA 1.461 59.505 58.100 -0.094 0.000 1.163 165 Y CB -0.950 37.490 38.460 -0.034 0.000 0.974 165 Y HN -0.270 nan 8.280 nan 0.000 0.511 166 V N -0.840 119.045 119.914 -0.048 0.000 2.343 166 V HA -0.315 4.028 4.120 0.372 0.000 0.247 166 V C 2.338 178.297 176.094 -0.225 0.000 1.051 166 V CA 1.674 63.877 62.300 -0.161 0.000 1.036 166 V CB -0.793 30.976 31.823 -0.090 0.000 0.654 166 V HN 0.382 nan 8.190 nan 0.000 0.451 167 V N 0.458 120.238 119.914 -0.223 0.000 2.255 167 V HA -0.307 4.036 4.120 0.372 0.000 0.247 167 V C 2.737 178.719 176.094 -0.187 0.000 1.051 167 V CA 2.244 64.406 62.300 -0.230 0.000 1.018 167 V CB -1.312 30.274 31.823 -0.394 0.000 0.641 167 V HN 0.565 nan 8.190 nan 0.000 0.445 168 A N -0.234 122.480 122.820 -0.176 0.000 1.883 168 A HA -0.232 4.312 4.320 0.372 0.000 0.217 168 A C 2.474 179.988 177.584 -0.116 0.000 1.186 168 A CA 2.474 54.500 52.037 -0.018 0.000 0.624 168 A CB -0.801 18.160 19.000 -0.065 0.000 0.822 168 A HN 0.528 nan 8.150 nan 0.000 0.444 169 S N -0.543 114.979 115.700 -0.298 0.000 2.383 169 S HA -0.100 4.593 4.470 0.372 0.000 0.227 169 S C 1.971 176.393 174.600 -0.296 0.000 1.026 169 S CA 1.494 59.493 58.200 -0.335 0.000 0.981 169 S CB -0.284 62.602 63.200 -0.522 0.000 0.818 169 S HN 0.458 nan 8.310 nan 0.000 0.472 170 M N 1.104 120.526 119.600 -0.297 0.000 2.229 170 M HA 0.013 4.716 4.480 0.372 0.000 0.264 170 M C 2.166 178.320 176.300 -0.243 0.000 1.063 170 M CA 1.085 56.203 55.300 -0.303 0.000 1.114 170 M CB -1.031 31.382 32.600 -0.311 0.000 1.387 170 M HN 0.282 nan 8.290 nan 0.000 0.420 171 R N 0.524 120.891 120.500 -0.222 0.000 2.081 171 R HA -0.120 4.444 4.340 0.372 0.000 0.235 171 R C 2.011 178.161 176.300 -0.250 0.000 1.131 171 R CA 1.369 57.325 56.100 -0.240 0.000 0.960 171 R CB -0.167 29.920 30.300 -0.355 0.000 0.856 171 R HN 0.321 nan 8.270 nan 0.000 0.436 172 I N 0.083 120.503 120.570 -0.250 0.000 2.286 172 I HA -0.234 4.160 4.170 0.372 0.000 0.245 172 I C 2.070 178.079 176.117 -0.179 0.000 1.104 172 I CA 0.857 62.036 61.300 -0.200 0.000 1.397 172 I CB -0.091 37.820 38.000 -0.148 0.000 1.072 172 I HN 0.186 nan 8.210 nan 0.000 0.417 173 M N 0.114 119.594 119.600 -0.200 0.000 2.506 173 M HA 0.080 4.783 4.480 0.372 0.000 0.260 173 M C 0.994 177.179 176.300 -0.192 0.000 1.104 173 M CA 0.744 55.922 55.300 -0.203 0.000 1.112 173 M CB -0.959 31.488 32.600 -0.254 0.000 1.401 173 M HN 0.344 nan 8.290 nan 0.000 0.473 174 T N -1.441 113.006 114.554 -0.179 0.000 2.838 174 T HA 0.635 5.209 4.350 0.372 0.000 0.292 174 T C -0.430 174.234 174.700 -0.060 0.000 1.113 174 T CA -1.004 61.028 62.100 -0.112 0.000 1.008 174 T CB 2.122 70.920 68.868 -0.117 0.000 1.259 174 T HN 0.105 nan 8.240 nan 0.000 0.520 175 R N 1.039 121.535 120.500 -0.006 0.000 2.196 175 R HA 0.618 5.182 4.340 0.372 0.000 0.340 175 R C -0.168 176.162 176.300 0.051 0.000 1.043 175 R CA -0.510 55.586 56.100 -0.006 0.000 0.883 175 R CB 0.696 30.979 30.300 -0.030 0.000 1.078 175 R HN 0.774 nan 8.270 nan 0.000 0.462 176 M N 0.644 120.261 119.600 0.028 0.000 2.572 176 M HA 0.852 5.555 4.480 0.372 0.000 0.299 176 M C -0.085 176.239 176.300 0.039 0.000 1.205 176 M CA -0.192 55.151 55.300 0.071 0.000 0.876 176 M CB 2.511 35.158 32.600 0.079 0.000 1.728 176 M HN 0.553 nan 8.290 nan 0.000 0.458 177 G N 0.619 109.454 108.800 0.058 0.000 2.298 177 G HA2 0.014 4.197 3.960 0.372 0.000 0.309 177 G HA3 0.014 4.197 3.960 0.372 0.000 0.309 177 G C -0.045 174.873 174.900 0.030 0.000 1.279 177 G CA -0.192 44.934 45.100 0.044 0.000 1.042 177 G HN 0.900 nan 8.290 nan 0.000 0.480 178 T N 0.934 115.500 114.554 0.021 0.000 2.746 178 T HA -0.117 4.457 4.350 0.372 0.000 0.267 178 T C 2.895 177.595 174.700 -0.000 0.000 1.039 178 T CA 3.216 65.321 62.100 0.009 0.000 1.142 178 T CB -0.595 68.276 68.868 0.007 0.000 0.866 178 T HN 1.527 nan 8.240 nan 0.000 0.444 179 S N 1.264 116.963 115.700 -0.002 0.000 2.419 179 S HA -0.084 4.609 4.470 0.372 0.000 0.233 179 S C 2.128 176.720 174.600 -0.013 0.000 1.016 179 S CA 0.874 59.068 58.200 -0.009 0.000 0.974 179 S CB -0.873 62.319 63.200 -0.013 0.000 0.786 179 S HN 0.321 nan 8.310 nan 0.000 0.492 180 V N 1.997 121.906 119.914 -0.008 0.000 2.307 180 V HA -0.080 4.263 4.120 0.372 0.000 0.245 180 V C 2.574 178.651 176.094 -0.027 0.000 1.045 180 V CA 1.665 63.956 62.300 -0.014 0.000 1.024 180 V CB -0.855 30.968 31.823 -0.000 0.000 0.651 180 V HN 0.447 nan 8.190 nan 0.000 0.449 181 L N -0.243 120.964 121.223 -0.027 0.000 2.042 181 L HA -0.235 4.328 4.340 0.372 0.000 0.210 181 L C 2.634 179.487 176.870 -0.028 0.000 1.076 181 L CA 1.837 56.653 54.840 -0.040 0.000 0.749 181 L CB -0.530 41.511 42.059 -0.031 0.000 0.893 181 L HN 0.415 nan 8.230 nan 0.000 0.432 182 E N -0.314 119.875 120.200 -0.018 0.000 2.106 182 E HA -0.194 4.380 4.350 0.372 0.000 0.192 182 E C 2.248 178.840 176.600 -0.013 0.000 0.984 182 E CA 1.044 57.435 56.400 -0.013 0.000 0.806 182 E CB -0.140 29.553 29.700 -0.011 0.000 0.750 182 E HN 0.510 nan 8.360 nan 0.000 0.458 183 A N 1.073 123.883 122.820 -0.016 0.000 1.930 183 A HA -0.130 4.413 4.320 0.372 0.000 0.217 183 A C 2.129 179.708 177.584 -0.009 0.000 1.175 183 A CA 0.789 52.817 52.037 -0.015 0.000 0.627 183 A CB -0.394 18.594 19.000 -0.019 0.000 0.815 183 A HN 0.211 nan 8.150 nan 0.000 0.443 184 L N -0.658 120.558 121.223 -0.012 0.000 2.005 184 L HA 0.168 4.731 4.340 0.372 0.000 0.207 184 L C 1.780 178.658 176.870 0.014 0.000 1.072 184 L CA 2.083 56.922 54.840 -0.001 0.000 0.744 184 L CB -1.150 40.890 42.059 -0.031 0.000 0.895 184 L HN 0.716 nan 8.230 nan 0.000 0.433 185 G N -0.718 108.085 108.800 0.004 0.000 2.634 185 G HA2 -0.409 3.775 3.960 0.372 0.000 0.309 185 G HA3 -0.409 3.775 3.960 0.372 0.000 0.309 185 G C 0.498 175.420 174.900 0.036 0.000 1.265 185 G CA 0.478 45.587 45.100 0.014 0.000 0.998 185 G HN 0.417 nan 8.290 nan 0.000 0.551 186 D N 2.363 122.787 120.400 0.040 0.000 2.325 186 D HA 0.329 5.193 4.640 0.372 0.000 0.234 186 D C 1.438 177.778 176.300 0.067 0.000 1.122 186 D CA 0.932 54.966 54.000 0.057 0.000 0.850 186 D CB -0.410 40.413 40.800 0.038 0.000 0.921 186 D HN 0.674 nan 8.370 nan 0.000 0.513 187 G N 0.271 109.114 108.800 0.073 0.000 2.651 187 G HA2 0.131 4.314 3.960 0.372 0.000 0.260 187 G HA3 0.131 4.314 3.960 0.372 0.000 0.260 187 G C 0.160 175.126 174.900 0.111 0.000 1.216 187 G CA -0.485 44.657 45.100 0.070 0.000 0.913 187 G HN 0.017 nan 8.290 nan 0.000 0.535 188 E N -0.923 119.309 120.200 0.052 0.000 2.373 188 E HA 0.449 5.022 4.350 0.372 0.000 0.263 188 E C -0.685 175.962 176.600 0.079 0.000 1.073 188 E CA 0.117 56.506 56.400 -0.018 0.000 0.894 188 E CB 1.029 30.685 29.700 -0.072 0.000 1.008 188 E HN 0.399 nan 8.360 nan 0.000 0.420 189 F N -0.622 119.262 119.950 -0.110 0.000 2.645 189 F HA 0.495 5.240 4.527 0.363 0.000 0.310 189 F C -1.212 174.448 175.800 -0.233 0.000 1.102 189 F CA -1.490 56.423 58.000 -0.146 0.000 0.952 189 F CB 0.674 39.583 39.000 -0.153 0.000 1.326 189 F HN 0.090 nan 8.300 nan 0.000 0.456 190 I N 2.482 122.977 120.570 -0.125 0.000 2.371 190 I HA 0.237 4.630 4.170 0.372 0.000 0.290 190 I C -0.131 175.880 176.117 -0.177 0.000 1.028 190 I CA -0.694 60.407 61.300 -0.331 0.000 1.345 190 I CB 1.008 38.570 38.000 -0.729 0.000 1.407 190 I HN 0.642 nan 8.210 nan 0.000 0.501 191 K N 5.528 125.719 120.400 -0.348 0.000 2.310 191 K HA 0.328 4.872 4.320 0.372 0.000 0.290 191 K C -0.910 175.665 176.600 -0.042 0.000 1.077 191 K CA -0.187 55.803 56.287 -0.494 0.000 0.922 191 K CB 0.492 32.528 32.500 -0.774 0.000 1.057 191 K HN 0.555 nan 8.250 nan 0.000 0.479 192 C N 4.583 124.045 119.300 0.268 0.000 2.301 192 C HA 0.431 5.115 4.460 0.372 0.000 0.323 192 C C -0.656 174.651 174.990 0.528 0.000 1.265 192 C CA -1.086 58.165 59.018 0.388 0.000 1.503 192 C CB -0.285 27.719 27.740 0.440 0.000 2.195 192 C HN 0.665 nan 8.230 nan 0.000 0.477 193 L N 4.786 126.259 121.223 0.416 0.000 2.333 193 L HA 0.612 5.175 4.340 0.372 0.000 0.280 193 L C -0.526 176.596 176.870 0.419 0.000 1.004 193 L CA 0.192 55.247 54.840 0.359 0.000 0.820 193 L CB 0.647 42.841 42.059 0.225 0.000 1.247 193 L HN 0.823 nan 8.230 nan 0.000 0.416 194 H N 3.304 122.558 119.070 0.307 0.000 2.679 194 H HA 0.644 5.426 4.556 0.377 0.000 0.360 194 H C -1.831 173.654 175.328 0.262 0.000 1.105 194 H CA -0.394 55.834 56.048 0.300 0.000 1.196 194 H CB 2.098 31.972 29.762 0.187 0.000 1.636 194 H HN 0.677 nan 8.280 nan 0.000 0.531 195 S N 3.212 118.615 115.700 -0.495 0.000 2.540 195 S HA 0.200 4.894 4.470 0.372 0.000 0.275 195 S C 1.075 175.086 174.600 -0.983 0.000 1.123 195 S CA -0.229 57.595 58.200 -0.627 0.000 0.907 195 S CB 1.219 64.222 63.200 -0.328 0.000 1.081 195 S HN 0.566 nan 8.310 nan 0.000 0.476 196 V N 2.076 121.569 119.914 -0.701 0.000 2.913 196 V HA 0.301 4.645 4.120 0.372 0.000 0.260 196 V C 1.472 177.141 176.094 -0.708 0.000 1.098 196 V CA 1.198 63.162 62.300 -0.559 0.000 1.121 196 V CB -1.531 30.073 31.823 -0.365 0.000 0.714 196 V HN 1.920 nan 8.190 nan 0.000 0.487 197 G N -0.645 107.624 108.800 -0.886 0.000 2.225 197 G HA2 -0.241 3.943 3.960 0.372 0.000 0.264 197 G HA3 -0.241 3.943 3.960 0.372 0.000 0.264 197 G C -0.032 174.637 174.900 -0.384 0.000 1.060 197 G CA 0.021 44.510 45.100 -1.019 0.000 0.833 197 G HN 0.864 nan 8.290 nan 0.000 0.498 198 C N 1.967 121.105 119.300 -0.269 0.000 3.335 198 C HA 0.420 5.104 4.460 0.372 0.000 0.217 198 C C -1.336 173.591 174.990 -0.105 0.000 1.330 198 C CA -1.482 57.445 59.018 -0.151 0.000 1.470 198 C CB 0.520 28.171 27.740 -0.148 0.000 1.806 198 C HN 0.535 nan 8.230 nan 0.000 0.468 199 P HA 0.154 nan 4.420 nan 0.000 0.269 199 P C -0.655 176.618 177.300 -0.044 0.000 1.209 199 P CA 0.438 63.505 63.100 -0.055 0.000 0.776 199 P CB 1.021 32.699 31.700 -0.037 0.000 0.876 200 L N 4.080 125.279 121.223 -0.040 0.000 2.334 200 L HA 0.383 4.947 4.340 0.372 0.000 0.277 200 L C -1.630 175.223 176.870 -0.028 0.000 1.075 200 L CA -2.219 52.602 54.840 -0.032 0.000 0.804 200 L CB 0.549 42.591 42.059 -0.029 0.000 1.174 200 L HN 0.273 nan 8.230 nan 0.000 0.438 201 P HA 0.117 nan 4.420 nan 0.000 0.271 201 P C -0.668 176.620 177.300 -0.020 0.000 1.216 201 P CA -0.340 62.749 63.100 -0.019 0.000 0.776 201 P CB 0.637 32.328 31.700 -0.015 0.000 0.881 202 L N 3.565 124.777 121.223 -0.019 0.000 2.534 202 L HA 0.010 4.574 4.340 0.372 0.000 0.271 202 L C 1.797 178.658 176.870 -0.015 0.000 1.178 202 L CA 0.032 54.859 54.840 -0.021 0.000 0.907 202 L CB 0.066 42.113 42.059 -0.019 0.000 1.164 202 L HN 0.299 nan 8.230 nan 0.000 0.482 203 K N 2.589 122.980 120.400 -0.016 0.000 2.305 203 K HA 0.109 4.652 4.320 0.372 0.000 0.199 203 K C 0.241 176.837 176.600 -0.007 0.000 1.047 203 K CA 0.915 57.195 56.287 -0.011 0.000 0.976 203 K CB 0.189 32.682 32.500 -0.011 0.000 0.765 203 K HN 0.533 nan 8.250 nan 0.000 0.474 204 K N 1.050 121.445 120.400 -0.008 0.000 2.385 204 K HA 0.320 4.864 4.320 0.372 0.000 0.248 204 K C -2.577 174.023 176.600 -0.000 0.000 0.955 204 K CA -1.975 54.311 56.287 -0.002 0.000 0.816 204 K CB 1.677 34.177 32.500 -0.000 0.000 1.250 204 K HN -0.147 nan 8.250 nan 0.000 0.434 205 P HA -0.016 nan 4.420 nan 0.000 0.265 205 P C -0.864 176.444 177.300 0.014 0.000 1.193 205 P CA -0.404 62.701 63.100 0.009 0.000 0.765 205 P CB 0.439 32.146 31.700 0.012 0.000 0.823 206 L N 4.836 126.068 121.223 0.015 0.000 2.281 206 L HA 0.196 4.760 4.340 0.372 0.000 0.285 206 L C -0.440 176.456 176.870 0.043 0.000 1.074 206 L CA -0.267 54.588 54.840 0.025 0.000 0.817 206 L CB 0.834 42.902 42.059 0.015 0.000 1.168 206 L HN 0.103 nan 8.230 nan 0.000 0.434 207 V N 5.996 125.950 119.914 0.068 0.000 2.427 207 V HA 0.311 4.654 4.120 0.372 0.000 0.286 207 V C 0.703 176.863 176.094 0.109 0.000 1.034 207 V CA -0.601 61.742 62.300 0.072 0.000 0.893 207 V CB 1.083 32.946 31.823 0.066 0.000 0.982 207 V HN 0.949 nan 8.190 nan 0.000 0.452 208 N N 3.765 122.510 118.700 0.074 0.000 2.708 208 N HA -0.253 4.710 4.740 0.372 0.000 0.249 208 N C 0.195 175.791 175.510 0.144 0.000 1.097 208 N CA 0.637 53.738 53.050 0.084 0.000 0.710 208 N CB -1.005 37.516 38.487 0.056 0.000 1.032 208 N HN 0.967 nan 8.380 nan 0.000 0.551 209 N N -1.901 116.872 118.700 0.122 0.000 2.721 209 N HA -0.220 4.744 4.740 0.372 0.000 0.249 209 N C -1.256 174.366 175.510 0.187 0.000 1.072 209 N CA 1.260 54.380 53.050 0.117 0.000 0.710 209 N CB -0.622 37.922 38.487 0.094 0.000 0.993 209 N HN 0.574 nan 8.380 nan 0.000 0.547 210 W N 1.017 122.308 121.300 -0.016 0.000 2.466 210 W HA 0.670 5.550 4.660 0.365 0.000 0.303 210 W C -0.470 176.033 176.519 -0.026 0.000 0.999 210 W CA -0.904 56.425 57.345 -0.028 0.000 1.437 210 W CB 0.499 29.947 29.460 -0.020 0.000 1.274 210 W HN 0.091 nan 8.180 nan 0.000 0.417 211 A N 4.883 127.500 122.820 -0.339 0.000 2.488 211 A HA 0.500 5.043 4.320 0.372 0.000 0.249 211 A C -0.040 177.327 177.584 -0.361 0.000 1.083 211 A CA 0.628 52.497 52.037 -0.280 0.000 0.768 211 A CB -0.271 18.572 19.000 -0.261 0.000 1.017 211 A HN 0.904 nan 8.150 nan 0.000 0.496 212 C N 1.176 120.378 119.300 -0.163 0.000 3.303 212 C HA 0.733 5.416 4.460 0.372 0.000 0.340 212 C C -0.953 173.991 174.990 -0.077 0.000 1.274 212 C CA -1.021 57.938 59.018 -0.099 0.000 1.234 212 C CB 1.449 29.256 27.740 0.111 0.000 1.532 212 C HN 0.805 nan 8.230 nan 0.000 0.483 213 N N 1.414 120.058 118.700 -0.093 0.000 2.762 213 N HA 0.419 5.383 4.740 0.372 0.000 0.252 213 N C -2.141 173.382 175.510 0.022 0.000 1.269 213 N CA -1.439 51.582 53.050 -0.049 0.000 0.799 213 N CB 1.586 40.010 38.487 -0.106 0.000 1.173 213 N HN 0.509 nan 8.380 nan 0.000 0.516 214 P HA -0.069 nan 4.420 nan 0.000 0.215 214 P C 0.652 177.997 177.300 0.074 0.000 1.153 214 P CA 1.267 64.409 63.100 0.070 0.000 0.853 214 P CB 0.615 32.355 31.700 0.067 0.000 0.788 215 E N -0.853 119.386 120.200 0.065 0.000 2.204 215 E HA -0.068 4.505 4.350 0.372 0.000 0.194 215 E C 1.482 178.129 176.600 0.078 0.000 0.989 215 E CA 0.859 57.296 56.400 0.062 0.000 0.824 215 E CB -0.619 29.109 29.700 0.046 0.000 0.756 215 E HN 0.257 nan 8.360 nan 0.000 0.477 216 L N 0.412 121.703 121.223 0.115 0.000 2.728 216 L HA 0.164 4.728 4.340 0.372 0.000 0.238 216 L C 0.123 177.141 176.870 0.247 0.000 1.143 216 L CA -0.240 54.696 54.840 0.160 0.000 0.937 216 L CB 0.319 42.511 42.059 0.223 0.000 1.225 216 L HN -0.089 nan 8.230 nan 0.000 0.507 217 T N 2.273 116.940 114.554 0.189 0.000 2.871 217 T HA 0.247 4.821 4.350 0.372 0.000 0.296 217 T C -0.425 174.401 174.700 0.210 0.000 0.998 217 T CA 0.590 62.809 62.100 0.198 0.000 1.162 217 T CB 0.719 69.674 68.868 0.145 0.000 0.947 217 T HN -0.033 nan 8.240 nan 0.000 0.536 218 L N 5.156 126.539 121.223 0.266 0.000 2.588 218 L HA 0.574 5.138 4.340 0.372 0.000 0.263 218 L C -1.792 175.260 176.870 0.303 0.000 0.935 218 L CA -0.461 54.539 54.840 0.267 0.000 0.891 218 L CB 1.644 43.868 42.059 0.275 0.000 1.318 218 L HN 0.510 nan 8.230 nan 0.000 0.409 219 I N 5.086 125.803 120.570 0.245 0.000 2.405 219 I HA 0.773 5.166 4.170 0.372 0.000 0.280 219 I C 0.062 176.227 176.117 0.080 0.000 1.027 219 I CA -0.099 61.315 61.300 0.190 0.000 1.161 219 I CB 1.601 39.723 38.000 0.204 0.000 1.300 219 I HN 0.688 nan 8.210 nan 0.000 0.463 220 A N 4.918 127.722 122.820 -0.028 0.000 2.340 220 A HA 0.882 5.425 4.320 0.372 0.000 0.331 220 A C -1.097 176.209 177.584 -0.464 0.000 1.140 220 A CA -0.515 51.426 52.037 -0.160 0.000 0.801 220 A CB 0.510 19.388 19.000 -0.203 0.000 1.234 220 A HN 0.689 nan 8.150 nan 0.000 0.469 221 H N 0.515 119.515 119.070 -0.115 0.000 2.609 221 H HA 0.575 5.321 4.556 0.318 0.000 0.344 221 H C -1.352 173.876 175.328 -0.166 0.000 1.040 221 H CA -0.478 55.518 56.048 -0.087 0.000 1.216 221 H CB 1.327 31.094 29.762 0.007 0.000 1.529 221 H HN 0.391 nan 8.280 nan 0.000 0.519 222 L N 5.231 126.403 121.223 -0.085 0.000 2.445 222 L HA 0.294 4.857 4.340 0.372 0.000 0.252 222 L C -1.717 175.110 176.870 -0.071 0.000 1.105 222 L CA -1.232 53.533 54.840 -0.124 0.000 0.943 222 L CB 1.429 43.353 42.059 -0.224 0.000 1.277 222 L HN 0.528 nan 8.230 nan 0.000 0.465 223 P HA -0.165 nan 4.420 nan 0.000 0.218 223 P C 0.512 177.772 177.300 -0.066 0.000 1.148 223 P CA 1.296 64.377 63.100 -0.033 0.000 0.822 223 P CB 0.453 32.153 31.700 0.001 0.000 0.784 224 D N -0.220 120.146 120.400 -0.057 0.000 2.269 224 D HA -0.057 4.806 4.640 0.372 0.000 0.208 224 D C 1.768 178.015 176.300 -0.088 0.000 0.963 224 D CA 0.762 54.723 54.000 -0.066 0.000 0.864 224 D CB 0.006 40.780 40.800 -0.042 0.000 0.936 224 D HN 0.350 nan 8.370 nan 0.000 0.505 225 R N 0.338 120.776 120.500 -0.104 0.000 2.362 225 R HA 0.149 4.713 4.340 0.372 0.000 0.227 225 R C 0.026 176.222 176.300 -0.173 0.000 0.905 225 R CA -0.317 55.706 56.100 -0.129 0.000 1.067 225 R CB 0.696 30.922 30.300 -0.123 0.000 1.078 225 R HN -0.130 nan 8.270 nan 0.000 0.516 226 R N 1.416 121.816 120.500 -0.167 0.000 3.422 226 R HA -0.156 4.407 4.340 0.372 0.000 0.267 226 R C -1.024 175.136 176.300 -0.232 0.000 1.074 226 R CA 0.820 56.793 56.100 -0.211 0.000 0.718 226 R CB -2.581 27.558 30.300 -0.268 0.000 1.157 226 R HN 0.513 nan 8.270 nan 0.000 0.440 227 E N 0.044 120.143 120.200 -0.169 0.000 2.248 227 E HA 0.599 5.173 4.350 0.372 0.000 0.267 227 E C -0.114 176.431 176.600 -0.091 0.000 0.877 227 E CA -0.861 55.458 56.400 -0.137 0.000 0.759 227 E CB 1.798 31.425 29.700 -0.122 0.000 1.182 227 E HN 0.103 nan 8.360 nan 0.000 0.418 228 I N 3.764 124.312 120.570 -0.036 0.000 2.406 228 I HA 0.427 4.821 4.170 0.372 0.000 0.290 228 I C -0.617 175.536 176.117 0.060 0.000 0.999 228 I CA -0.527 60.756 61.300 -0.028 0.000 1.124 228 I CB 1.279 39.301 38.000 0.037 0.000 1.289 228 I HN 0.343 nan 8.210 nan 0.000 0.441 229 I N 5.055 125.654 120.570 0.047 0.000 2.468 229 I HA 0.325 4.718 4.170 0.372 0.000 0.284 229 I C -0.501 175.825 176.117 0.348 0.000 1.038 229 I CA -0.232 61.197 61.300 0.215 0.000 1.083 229 I CB 1.936 40.103 38.000 0.278 0.000 1.223 229 I HN 0.473 nan 8.210 nan 0.000 0.443 230 S N 6.786 122.777 115.700 0.486 0.000 2.557 230 S HA 0.706 5.399 4.470 0.372 0.000 0.291 230 S C -1.436 173.522 174.600 0.596 0.000 1.116 230 S CA -0.384 58.115 58.200 0.499 0.000 0.992 230 S CB 1.189 64.628 63.200 0.399 0.000 1.028 230 S HN 0.416 nan 8.310 nan 0.000 0.484 231 F N 3.562 123.667 119.950 0.258 0.000 2.556 231 F HA 0.663 5.410 4.527 0.367 0.000 0.314 231 F C 0.850 176.632 175.800 -0.030 0.000 1.106 231 F CA 0.609 58.581 58.000 -0.047 0.000 0.911 231 F CB 1.742 40.578 39.000 -0.274 0.000 1.190 231 F HN 0.884 nan 8.300 nan 0.000 0.448 232 G N 2.641 111.087 108.800 -0.591 0.000 2.254 232 G HA2 -0.201 3.983 3.960 0.372 0.000 0.225 232 G HA3 -0.201 3.983 3.960 0.372 0.000 0.225 232 G C -0.052 174.791 174.900 -0.094 0.000 1.003 232 G CA 0.110 44.990 45.100 -0.366 0.000 0.622 232 G HN 1.028 nan 8.290 nan 0.000 0.507 233 S N 0.157 115.896 115.700 0.065 0.000 2.472 233 S HA 0.627 5.320 4.470 0.372 0.000 0.303 233 S C 1.141 175.928 174.600 0.312 0.000 1.099 233 S CA 0.768 59.092 58.200 0.207 0.000 1.077 233 S CB 1.533 64.888 63.200 0.257 0.000 1.031 233 S HN 1.365 nan 8.310 nan 0.000 0.487 234 G N 2.543 111.516 108.800 0.288 0.000 3.189 234 G HA2 0.151 4.335 3.960 0.372 0.000 0.225 234 G HA3 0.151 4.335 3.960 0.372 0.000 0.225 234 G C -0.293 174.878 174.900 0.451 0.000 1.159 234 G CA -0.060 45.161 45.100 0.203 0.000 0.763 234 G HN 0.685 nan 8.290 nan 0.000 0.549 235 Y N 1.437 121.979 120.300 0.403 0.000 2.326 235 Y HA 0.434 5.205 4.550 0.367 0.000 0.337 235 Y C 1.453 177.506 175.900 0.254 0.000 1.023 235 Y CA 0.321 58.651 58.100 0.383 0.000 1.143 235 Y CB 1.140 39.760 38.460 0.265 0.000 1.183 235 Y HN 0.327 nan 8.280 nan 0.000 0.485 236 G N 3.954 112.722 108.800 -0.053 0.000 2.700 236 G HA2 -0.461 3.722 3.960 0.372 0.000 0.350 236 G HA3 -0.461 3.722 3.960 0.372 0.000 0.350 236 G C 1.405 176.257 174.900 -0.080 0.000 1.250 236 G CA 0.817 45.837 45.100 -0.132 0.000 0.978 236 G HN 1.310 nan 8.290 nan 0.000 0.551 237 G N 0.061 108.930 108.800 0.115 0.000 2.479 237 G HA2 -0.184 3.999 3.960 0.372 0.000 0.220 237 G HA3 -0.184 3.999 3.960 0.372 0.000 0.220 237 G C 1.496 176.485 174.900 0.148 0.000 1.115 237 G CA 1.578 46.751 45.100 0.122 0.000 0.757 237 G HN 0.617 nan 8.290 nan 0.000 0.560 238 N N 0.288 119.100 118.700 0.187 0.000 2.446 238 N HA -0.033 4.930 4.740 0.372 0.000 0.179 238 N C 2.251 177.826 175.510 0.109 0.000 1.054 238 N CA 1.366 54.532 53.050 0.194 0.000 0.905 238 N CB 0.283 38.921 38.487 0.252 0.000 0.973 238 N HN 0.528 nan 8.380 nan 0.000 0.448 239 S N -0.742 114.932 115.700 -0.043 0.000 2.727 239 S HA 0.216 4.910 4.470 0.372 0.000 0.249 239 S C 0.571 174.957 174.600 -0.357 0.000 1.079 239 S CA -0.413 57.542 58.200 -0.409 0.000 0.912 239 S CB 0.004 62.962 63.200 -0.403 0.000 0.861 239 S HN 0.011 nan 8.310 nan 0.000 0.484 240 L N 3.385 124.457 121.223 -0.251 0.000 2.404 240 L HA 0.390 4.953 4.340 0.372 0.000 0.277 240 L C 0.742 177.502 176.870 -0.182 0.000 1.184 240 L CA -0.263 54.402 54.840 -0.290 0.000 1.013 240 L CB 0.206 42.011 42.059 -0.422 0.000 1.318 240 L HN 0.269 nan 8.230 nan 0.000 0.435 241 L N 1.828 122.984 121.223 -0.111 0.000 2.376 241 L HA -0.019 4.545 4.340 0.372 0.000 0.219 241 L C 2.403 179.397 176.870 0.205 0.000 1.133 241 L CA 0.764 55.653 54.840 0.082 0.000 0.816 241 L CB -0.333 41.831 42.059 0.176 0.000 0.933 241 L HN 0.772 nan 8.230 nan 0.000 0.449 242 G N 0.406 109.212 108.800 0.010 0.000 2.422 242 G HA2 -0.284 3.899 3.960 0.372 0.000 0.218 242 G HA3 -0.284 3.899 3.960 0.372 0.000 0.218 242 G C 1.647 176.573 174.900 0.043 0.000 1.140 242 G CA 0.663 45.814 45.100 0.085 0.000 0.775 242 G HN 0.207 nan 8.290 nan 0.000 0.545 243 K N 0.310 120.680 120.400 -0.050 0.000 1.985 243 K HA -0.046 4.497 4.320 0.372 0.000 0.210 243 K C 2.130 178.722 176.600 -0.012 0.000 1.047 243 K CA 1.435 57.674 56.287 -0.080 0.000 0.932 243 K CB 0.036 32.430 32.500 -0.177 0.000 0.716 243 K HN 0.120 nan 8.250 nan 0.000 0.439 244 K N -1.465 118.969 120.400 0.058 0.000 2.424 244 K HA 0.168 4.711 4.320 0.372 0.000 0.200 244 K C 2.294 179.028 176.600 0.224 0.000 1.279 244 K CA 0.642 56.961 56.287 0.054 0.000 0.918 244 K CB -0.512 32.041 32.500 0.088 0.000 1.287 244 K HN 0.133 nan 8.250 nan 0.000 0.502 245 C N 1.533 121.030 119.300 0.327 0.000 2.413 245 C HA -0.089 4.594 4.460 0.372 0.000 0.276 245 C C 2.498 177.781 174.990 0.489 0.000 1.236 245 C CA 0.688 60.003 59.018 0.495 0.000 1.735 245 C CB -0.820 27.166 27.740 0.410 0.000 2.031 245 C HN 0.347 nan 8.230 nan 0.000 0.474 246 F N 1.881 122.007 119.950 0.293 0.000 2.104 246 F HA 0.234 4.890 4.527 0.216 0.000 0.288 246 F C 2.390 178.421 175.800 0.385 0.000 1.107 246 F CA 1.245 59.445 58.000 0.333 0.000 1.208 246 F CB -1.260 37.973 39.000 0.389 0.000 1.033 246 F HN 0.117 nan 8.300 nan 0.000 0.478 247 A N 0.177 123.359 122.820 0.603 0.000 2.019 247 A HA -0.056 4.487 4.320 0.372 0.000 0.219 247 A C 2.214 180.149 177.584 0.585 0.000 1.164 247 A CA 1.852 54.248 52.037 0.597 0.000 0.644 247 A CB -0.706 18.407 19.000 0.188 0.000 0.805 247 A HN 0.502 nan 8.150 nan 0.000 0.449 248 L N -2.692 118.729 121.223 0.331 0.000 2.519 248 L HA 0.121 4.684 4.340 0.372 0.000 0.194 248 L C 2.717 179.704 176.870 0.195 0.000 1.072 248 L CA 0.155 55.121 54.840 0.210 0.000 0.845 248 L CB -0.372 41.668 42.059 -0.031 0.000 1.138 248 L HN 0.202 nan 8.230 nan 0.000 0.487 249 R N 0.336 120.939 120.500 0.172 0.000 2.056 249 R HA -0.029 4.534 4.340 0.372 0.000 0.227 249 R C 2.163 178.535 176.300 0.120 0.000 1.149 249 R CA 1.051 57.198 56.100 0.079 0.000 0.937 249 R CB -0.255 29.936 30.300 -0.181 0.000 0.835 249 R HN 0.153 nan 8.270 nan 0.000 0.430 250 I N 1.361 122.035 120.570 0.174 0.000 2.179 250 I HA -0.216 4.178 4.170 0.372 0.000 0.242 250 I C 2.602 178.771 176.117 0.086 0.000 1.088 250 I CA 1.431 62.802 61.300 0.119 0.000 1.357 250 I CB -1.414 36.627 38.000 0.068 0.000 1.051 250 I HN 0.186 nan 8.210 nan 0.000 0.409 251 A N 1.066 123.996 122.820 0.183 0.000 1.902 251 A HA -0.210 4.333 4.320 0.372 0.000 0.217 251 A C 2.539 179.971 177.584 -0.253 0.000 1.181 251 A CA 2.366 54.398 52.037 -0.009 0.000 0.623 251 A CB -0.879 18.171 19.000 0.083 0.000 0.818 251 A HN 0.570 nan 8.150 nan 0.000 0.443 252 S N -0.641 115.041 115.700 -0.029 0.000 2.383 252 S HA -0.196 4.498 4.470 0.372 0.000 0.229 252 S C 2.090 176.701 174.600 0.019 0.000 1.030 252 S CA 1.222 59.458 58.200 0.059 0.000 1.002 252 S CB -0.424 62.963 63.200 0.313 0.000 0.829 252 S HN 0.459 nan 8.310 nan 0.000 0.467 253 R N 1.359 121.864 120.500 0.009 0.000 2.066 253 R HA 0.180 4.743 4.340 0.372 0.000 0.232 253 R C 2.375 178.474 176.300 -0.334 0.000 1.131 253 R CA 1.311 57.300 56.100 -0.186 0.000 0.955 253 R CB -1.196 29.072 30.300 -0.054 0.000 0.851 253 R HN 0.532 nan 8.270 nan 0.000 0.432 254 L N 0.058 121.112 121.223 -0.281 0.000 2.042 254 L HA -0.178 4.385 4.340 0.372 0.000 0.210 254 L C 2.628 179.169 176.870 -0.547 0.000 1.076 254 L CA 1.519 56.196 54.840 -0.273 0.000 0.749 254 L CB -0.685 41.319 42.059 -0.091 0.000 0.893 254 L HN 0.164 nan 8.230 nan 0.000 0.432 255 A N 0.469 122.633 122.820 -1.093 0.000 1.902 255 A HA -0.266 4.277 4.320 0.372 0.000 0.217 255 A C 2.310 179.386 177.584 -0.846 0.000 1.181 255 A CA 2.098 53.104 52.037 -1.718 0.000 0.623 255 A CB -0.430 17.612 19.000 -1.597 0.000 0.818 255 A HN 0.301 nan 8.150 nan 0.000 0.443 256 K N 0.512 120.446 120.400 -0.777 0.000 2.032 256 K HA -0.182 4.362 4.320 0.372 0.000 0.209 256 K C 1.741 178.009 176.600 -0.554 0.000 1.048 256 K CA 2.235 57.936 56.287 -0.976 0.000 0.927 256 K CB -0.445 31.363 32.500 -1.152 0.000 0.712 256 K HN 0.618 nan 8.250 nan 0.000 0.441 257 E N -0.028 119.927 120.200 -0.408 0.000 2.077 257 E HA -0.171 4.403 4.350 0.372 0.000 0.193 257 E C 1.628 178.170 176.600 -0.098 0.000 0.989 257 E CA 1.575 57.844 56.400 -0.219 0.000 0.800 257 E CB -0.014 29.583 29.700 -0.171 0.000 0.746 257 E HN 0.490 nan 8.360 nan 0.000 0.452 258 E N -1.105 119.056 120.200 -0.065 0.000 2.476 258 E HA 0.122 4.696 4.350 0.372 0.000 0.199 258 E C 0.570 177.315 176.600 0.241 0.000 1.021 258 E CA 0.269 56.753 56.400 0.140 0.000 0.907 258 E CB 1.140 31.056 29.700 0.359 0.000 0.974 258 E HN 0.313 nan 8.360 nan 0.000 0.489 259 G N 1.553 110.457 108.800 0.172 0.000 2.140 259 G HA2 -0.176 4.007 3.960 0.372 0.000 0.211 259 G HA3 -0.176 4.007 3.960 0.372 0.000 0.211 259 G C -0.204 174.892 174.900 0.327 0.000 1.013 259 G CA 0.237 45.492 45.100 0.259 0.000 0.705 259 G HN 0.238 nan 8.290 nan 0.000 0.508 260 W N -1.161 120.217 121.300 0.131 0.000 3.518 260 W HA 0.844 5.717 4.660 0.355 0.000 0.331 260 W C -0.869 175.716 176.519 0.110 0.000 1.205 260 W CA -1.707 55.673 57.345 0.060 0.000 0.956 260 W CB 0.713 30.168 29.460 -0.008 0.000 1.645 260 W HN 0.131 nan 8.180 nan 0.000 0.615 261 L N 1.568 122.946 121.223 0.258 0.000 2.409 261 L HA 0.647 5.210 4.340 0.372 0.000 0.272 261 L C -0.371 176.641 176.870 0.237 0.000 0.980 261 L CA -0.957 53.947 54.840 0.106 0.000 0.826 261 L CB 1.732 43.782 42.059 -0.015 0.000 1.268 261 L HN 0.554 nan 8.230 nan 0.000 0.407 262 A N 3.014 125.895 122.820 0.102 0.000 2.267 262 A HA 0.773 5.317 4.320 0.372 0.000 0.315 262 A C -0.640 177.197 177.584 0.422 0.000 1.297 262 A CA -0.487 51.697 52.037 0.245 0.000 0.865 262 A CB 0.583 19.534 19.000 -0.081 0.000 1.165 262 A HN 0.594 nan 8.150 nan 0.000 0.513 263 E N 0.681 121.186 120.200 0.508 0.000 2.312 263 E HA 0.188 4.761 4.350 0.372 0.000 0.267 263 E C -0.920 175.932 176.600 0.422 0.000 0.894 263 E CA -0.587 56.117 56.400 0.506 0.000 0.773 263 E CB 1.468 31.517 29.700 0.582 0.000 1.241 263 E HN 0.772 nan 8.360 nan 0.000 0.432 264 H N 2.623 121.842 119.070 0.249 0.000 2.970 264 H HA 0.265 5.056 4.556 0.391 0.000 0.226 264 H C -0.662 174.749 175.328 0.137 0.000 1.909 264 H CA 0.038 56.161 56.048 0.125 0.000 1.388 264 H CB -0.146 29.676 29.762 0.101 0.000 1.773 264 H HN 0.197 nan 8.280 nan 0.000 0.559 265 M N 3.815 123.499 119.600 0.140 0.000 2.393 265 M HA 0.170 4.874 4.480 0.372 0.000 0.299 265 M C -0.756 175.558 176.300 0.022 0.000 1.103 265 M CA -1.332 53.988 55.300 0.033 0.000 0.910 265 M CB 2.578 35.250 32.600 0.119 0.000 1.659 265 M HN 0.271 nan 8.290 nan 0.000 0.445 266 L N 1.528 122.723 121.223 -0.047 0.000 2.464 266 L HA 0.671 5.234 4.340 0.372 0.000 0.264 266 L C -0.953 175.949 176.870 0.054 0.000 1.199 266 L CA 0.177 55.026 54.840 0.015 0.000 0.818 266 L CB 0.156 42.214 42.059 -0.002 0.000 1.102 266 L HN 0.570 nan 8.230 nan 0.000 0.473 267 I N 2.711 123.344 120.570 0.105 0.000 2.499 267 I HA 0.511 4.905 4.170 0.372 0.000 0.288 267 I C -0.893 175.333 176.117 0.182 0.000 1.048 267 I CA -0.698 60.691 61.300 0.147 0.000 1.062 267 I CB 1.808 39.904 38.000 0.160 0.000 1.238 267 I HN 0.692 nan 8.210 nan 0.000 0.426 268 L N 3.488 124.829 121.223 0.197 0.000 2.371 268 L HA 1.058 5.621 4.340 0.372 0.000 0.262 268 L C -0.264 176.711 176.870 0.175 0.000 1.006 268 L CA -0.454 54.495 54.840 0.181 0.000 0.818 268 L CB 1.763 43.894 42.059 0.120 0.000 1.354 268 L HN 0.514 nan 8.230 nan 0.000 0.415 269 G N 1.534 110.361 108.800 0.044 0.000 2.416 269 G HA2 0.683 4.866 3.960 0.372 0.000 0.324 269 G HA3 0.683 4.866 3.960 0.372 0.000 0.324 269 G C -1.401 173.425 174.900 -0.123 0.000 1.194 269 G CA -0.538 44.351 45.100 -0.351 0.000 0.922 269 G HN 0.912 nan 8.290 nan 0.000 0.467 270 I N 1.760 122.294 120.570 -0.060 0.000 2.466 270 I HA 0.531 4.924 4.170 0.372 0.000 0.289 270 I C -0.582 175.654 176.117 0.198 0.000 1.026 270 I CA -0.466 60.924 61.300 0.150 0.000 1.078 270 I CB 2.005 40.186 38.000 0.302 0.000 1.249 270 I HN 0.388 nan 8.210 nan 0.000 0.429 271 T N 6.689 121.303 114.554 0.100 0.000 2.797 271 T HA 0.323 4.897 4.350 0.372 0.000 0.279 271 T C -0.266 174.192 174.700 -0.404 0.000 0.991 271 T CA -0.657 61.412 62.100 -0.052 0.000 0.979 271 T CB 0.951 69.775 68.868 -0.072 0.000 0.943 271 T HN 0.763 nan 8.240 nan 0.000 0.444 272 N N 2.416 120.610 118.700 -0.844 0.000 2.413 272 N HA 0.286 5.250 4.740 0.372 0.000 0.266 272 N C -2.165 172.751 175.510 -0.991 0.000 1.238 272 N CA -1.931 50.097 53.050 -1.703 0.000 0.972 272 N CB 0.810 38.129 38.487 -1.946 0.000 1.210 272 N HN 0.134 nan 8.380 nan 0.000 0.547 273 P HA -0.009 nan 4.420 nan 0.000 0.244 273 P C -0.368 176.746 177.300 -0.310 0.000 1.211 273 P CA 0.972 63.778 63.100 -0.490 0.000 0.760 273 P CB 0.048 31.527 31.700 -0.368 0.000 0.961 274 E N -1.332 118.675 120.200 -0.322 0.000 2.603 274 E HA 0.268 4.841 4.350 0.372 0.000 0.211 274 E C 1.085 177.603 176.600 -0.137 0.000 0.995 274 E CA 0.144 56.435 56.400 -0.182 0.000 0.990 274 E CB 0.035 29.650 29.700 -0.141 0.000 1.036 274 E HN 0.125 nan 8.360 nan 0.000 0.475 275 G N 2.598 111.298 108.800 -0.166 0.000 2.179 275 G HA2 -0.338 3.845 3.960 0.372 0.000 0.260 275 G HA3 -0.338 3.845 3.960 0.372 0.000 0.260 275 G C 0.347 175.217 174.900 -0.051 0.000 0.977 275 G CA 0.375 45.416 45.100 -0.098 0.000 0.641 275 G HN 0.204 nan 8.290 nan 0.000 0.533 276 K N 0.817 121.196 120.400 -0.036 0.000 2.297 276 K HA 0.469 5.012 4.320 0.372 0.000 0.286 276 K C 0.098 176.814 176.600 0.192 0.000 1.053 276 K CA -0.351 55.996 56.287 0.101 0.000 0.940 276 K CB 0.393 33.019 32.500 0.210 0.000 1.019 276 K HN 0.217 nan 8.250 nan 0.000 0.475 277 K N 3.939 124.422 120.400 0.137 0.000 2.221 277 K HA 0.300 4.843 4.320 0.372 0.000 0.258 277 K C -1.221 175.397 176.600 0.030 0.000 0.944 277 K CA -0.688 55.654 56.287 0.092 0.000 0.823 277 K CB 1.141 33.631 32.500 -0.017 0.000 1.113 277 K HN 0.440 nan 8.250 nan 0.000 0.431 278 K N 2.757 123.150 120.400 -0.011 0.000 2.422 278 K HA 0.292 4.836 4.320 0.372 0.000 0.251 278 K C -1.489 175.015 176.600 -0.160 0.000 0.933 278 K CA -0.818 55.409 56.287 -0.099 0.000 0.798 278 K CB 1.624 33.965 32.500 -0.265 0.000 1.238 278 K HN 0.390 nan 8.250 nan 0.000 0.428 279 Y N 2.080 122.413 120.300 0.055 0.000 2.320 279 Y HA 0.418 5.192 4.550 0.373 0.000 0.334 279 Y C -0.034 175.909 175.900 0.072 0.000 1.055 279 Y CA -0.681 57.464 58.100 0.074 0.000 1.143 279 Y CB 0.975 39.474 38.460 0.064 0.000 1.193 279 Y HN 0.180 nan 8.280 nan 0.000 0.477 280 L N 3.010 124.362 121.223 0.215 0.000 2.370 280 L HA 0.898 5.462 4.340 0.372 0.000 0.266 280 L C -0.444 176.510 176.870 0.139 0.000 1.002 280 L CA -1.198 53.738 54.840 0.160 0.000 0.818 280 L CB 1.995 44.134 42.059 0.132 0.000 1.325 280 L HN 0.666 nan 8.230 nan 0.000 0.418 281 A N 1.854 124.733 122.820 0.098 0.000 2.340 281 A HA 0.965 5.508 4.320 0.372 0.000 0.331 281 A C -0.756 176.790 177.584 -0.064 0.000 1.140 281 A CA -0.441 51.626 52.037 0.050 0.000 0.801 281 A CB 1.709 20.762 19.000 0.089 0.000 1.234 281 A HN 0.809 nan 8.150 nan 0.000 0.469 282 A N 0.426 123.145 122.820 -0.168 0.000 2.427 282 A HA 0.755 5.298 4.320 0.372 0.000 0.298 282 A C -0.415 176.830 177.584 -0.565 0.000 1.036 282 A CA 0.158 51.922 52.037 -0.455 0.000 0.701 282 A CB 1.224 19.854 19.000 -0.618 0.000 1.250 282 A HN 2.276 nan 8.150 nan 0.000 0.412 283 A N 2.206 124.710 122.820 -0.526 0.000 2.277 283 A HA 0.771 5.314 4.320 0.372 0.000 0.318 283 A C -1.212 176.244 177.584 -0.213 0.000 1.339 283 A CA -0.223 51.671 52.037 -0.238 0.000 0.875 283 A CB -0.227 18.902 19.000 0.216 0.000 1.158 283 A HN 0.662 nan 8.150 nan 0.000 0.514 284 F N 2.420 122.361 119.950 -0.015 0.000 2.532 284 F HA 0.623 5.375 4.527 0.375 0.000 0.321 284 F C -2.185 173.615 175.800 -0.000 0.000 1.089 284 F CA -2.706 55.290 58.000 -0.007 0.000 0.926 284 F CB 1.413 40.419 39.000 0.010 0.000 1.168 284 F HN 0.310 nan 8.300 nan 0.000 0.459 285 P HA 0.165 nan 4.420 nan 0.000 0.282 285 P C -0.651 176.741 177.300 0.153 0.000 1.286 285 P CA -0.610 62.596 63.100 0.176 0.000 0.777 285 P CB 0.253 32.004 31.700 0.084 0.000 1.184 286 S N -0.906 114.874 115.700 0.132 0.000 2.558 286 S HA 0.328 5.022 4.470 0.372 0.000 0.288 286 S C 0.715 175.325 174.600 0.016 0.000 1.318 286 S CA 0.070 58.327 58.200 0.094 0.000 1.056 286 S CB -0.794 62.452 63.200 0.077 0.000 0.853 286 S HN 0.813 nan 8.310 nan 0.000 0.505 287 A N 0.682 123.510 122.820 0.012 0.000 2.925 287 A HA -0.170 4.374 4.320 0.372 0.000 0.265 287 A C 0.802 178.327 177.584 -0.097 0.000 1.419 287 A CA 0.438 52.452 52.037 -0.040 0.000 0.807 287 A CB -2.531 16.421 19.000 -0.079 0.000 1.043 287 A HN 1.161 nan 8.150 nan 0.000 0.600 288 C N -0.722 118.577 119.300 -0.001 0.000 2.863 288 C HA 0.562 5.245 4.460 0.372 0.000 0.284 288 C C 1.849 176.991 174.990 0.254 0.000 1.426 288 C CA 0.243 59.279 59.018 0.031 0.000 1.782 288 C CB -0.794 26.914 27.740 -0.052 0.000 2.554 288 C HN 2.421 nan 8.230 nan 0.000 0.566 289 G N 2.098 111.042 108.800 0.240 0.000 2.225 289 G HA2 -0.278 3.906 3.960 0.372 0.000 0.264 289 G HA3 -0.278 3.906 3.960 0.372 0.000 0.264 289 G C 0.892 175.960 174.900 0.280 0.000 1.060 289 G CA 0.728 45.965 45.100 0.228 0.000 0.833 289 G HN 0.578 nan 8.290 nan 0.000 0.498 290 K N -0.702 119.894 120.400 0.326 0.000 1.984 290 K HA -0.085 4.458 4.320 0.372 0.000 0.209 290 K C 2.692 179.410 176.600 0.197 0.000 1.046 290 K CA 1.970 58.489 56.287 0.387 0.000 0.934 290 K CB -0.308 32.349 32.500 0.261 0.000 0.717 290 K HN 0.352 nan 8.250 nan 0.000 0.438 291 T N 1.321 115.938 114.554 0.104 0.000 2.759 291 T HA -0.125 4.448 4.350 0.372 0.000 0.269 291 T C 1.451 176.158 174.700 0.013 0.000 1.042 291 T CA 1.794 63.903 62.100 0.016 0.000 1.140 291 T CB -0.467 68.400 68.868 -0.002 0.000 0.864 291 T HN 0.329 nan 8.240 nan 0.000 0.455 292 N N 1.070 119.808 118.700 0.064 0.000 2.104 292 N HA -0.030 4.934 4.740 0.372 0.000 0.190 292 N C 1.592 177.128 175.510 0.044 0.000 1.024 292 N CA 0.627 53.710 53.050 0.054 0.000 0.853 292 N CB -0.483 38.057 38.487 0.089 0.000 1.008 292 N HN 0.206 nan 8.380 nan 0.000 0.424 293 L N 0.326 121.614 121.223 0.109 0.000 2.072 293 L HA 0.101 4.664 4.340 0.372 0.000 0.205 293 L C 1.986 178.911 176.870 0.092 0.000 1.079 293 L CA 1.147 56.064 54.840 0.129 0.000 0.752 293 L CB -0.632 41.629 42.059 0.337 0.000 0.906 293 L HN 0.160 nan 8.230 nan 0.000 0.436 294 A N -0.831 122.034 122.820 0.075 0.000 1.972 294 A HA -0.148 4.395 4.320 0.372 0.000 0.219 294 A C 1.986 179.563 177.584 -0.011 0.000 1.169 294 A CA 1.931 53.989 52.037 0.035 0.000 0.635 294 A CB -0.459 18.546 19.000 0.008 0.000 0.810 294 A HN 0.512 nan 8.150 nan 0.000 0.446 295 M N -0.884 118.688 119.600 -0.048 0.000 2.576 295 M HA 0.293 4.997 4.480 0.372 0.000 0.322 295 M C 0.415 176.688 176.300 -0.045 0.000 1.184 295 M CA -0.151 55.104 55.300 -0.075 0.000 0.967 295 M CB 0.177 32.685 32.600 -0.152 0.000 1.372 295 M HN 0.437 nan 8.290 nan 0.000 0.509 296 M N 1.906 121.495 119.600 -0.018 0.000 2.248 296 M HA -0.026 4.677 4.480 0.372 0.000 0.343 296 M C -0.305 175.982 176.300 -0.021 0.000 1.243 296 M CA 1.226 56.513 55.300 -0.021 0.000 1.025 296 M CB 0.294 32.882 32.600 -0.019 0.000 1.759 296 M HN 0.268 nan 8.290 nan 0.000 0.452 297 N N 7.180 125.860 118.700 -0.032 0.000 2.500 297 N HA 0.378 5.341 4.740 0.372 0.000 0.236 297 N C -2.414 173.080 175.510 -0.027 0.000 1.022 297 N CA -1.417 51.616 53.050 -0.028 0.000 0.935 297 N CB 0.945 39.406 38.487 -0.044 0.000 1.147 297 N HN 0.451 nan 8.380 nan 0.000 0.512 298 P HA 0.050 nan 4.420 nan 0.000 0.271 298 P C 0.715 178.004 177.300 -0.018 0.000 1.216 298 P CA -0.137 62.953 63.100 -0.017 0.000 0.776 298 P CB 1.112 32.831 31.700 0.032 0.000 0.881 299 T N -0.132 114.392 114.554 -0.050 0.000 3.035 299 T HA 0.082 4.656 4.350 0.372 0.000 0.259 299 T C 1.012 175.700 174.700 -0.021 0.000 1.078 299 T CA 0.164 62.237 62.100 -0.045 0.000 1.132 299 T CB -0.394 68.429 68.868 -0.076 0.000 0.900 299 T HN 0.201 nan 8.240 nan 0.000 0.480 300 L N 2.951 124.156 121.223 -0.030 0.000 2.410 300 L HA 0.316 4.879 4.340 0.372 0.000 0.273 300 L C -2.302 174.667 176.870 0.165 0.000 1.144 300 L CA -2.160 52.692 54.840 0.019 0.000 0.863 300 L CB 0.131 42.097 42.059 -0.155 0.000 1.140 300 L HN 0.018 nan 8.230 nan 0.000 0.463 301 P HA 0.055 nan 4.420 nan 0.000 0.265 301 P C 0.812 178.213 177.300 0.168 0.000 1.193 301 P CA 0.532 63.705 63.100 0.122 0.000 0.765 301 P CB 0.855 32.599 31.700 0.073 0.000 0.823 302 G N 0.414 109.261 108.800 0.078 0.000 2.199 302 G HA2 -0.224 3.960 3.960 0.372 0.000 0.254 302 G HA3 -0.224 3.960 3.960 0.372 0.000 0.254 302 G C -0.412 174.410 174.900 -0.130 0.000 0.982 302 G CA -0.549 44.526 45.100 -0.042 0.000 0.632 302 G HN 0.387 nan 8.290 nan 0.000 0.529 303 W N 0.751 122.012 121.300 -0.064 0.000 2.381 303 W HA 0.726 5.609 4.660 0.371 0.000 0.329 303 W C 0.535 177.024 176.519 -0.051 0.000 1.157 303 W CA -0.488 56.812 57.345 -0.075 0.000 1.240 303 W CB 1.124 30.537 29.460 -0.078 0.000 1.199 303 W HN 0.178 nan 8.180 nan 0.000 0.579 304 K N 1.365 121.871 120.400 0.177 0.000 2.427 304 K HA 0.714 5.257 4.320 0.372 0.000 0.252 304 K C -1.921 174.752 176.600 0.120 0.000 0.931 304 K CA -0.614 55.734 56.287 0.102 0.000 0.793 304 K CB 1.740 34.258 32.500 0.031 0.000 1.211 304 K HN 0.316 nan 8.250 nan 0.000 0.426 305 V N 3.345 123.311 119.914 0.086 0.000 2.540 305 V HA 0.440 4.783 4.120 0.372 0.000 0.302 305 V C -1.034 175.090 176.094 0.050 0.000 1.035 305 V CA -0.661 61.683 62.300 0.073 0.000 0.873 305 V CB 1.805 33.668 31.823 0.067 0.000 0.992 305 V HN 0.862 nan 8.190 nan 0.000 0.428 306 E N 2.076 122.308 120.200 0.052 0.000 2.293 306 E HA 0.427 5.000 4.350 0.372 0.000 0.270 306 E C -1.396 175.261 176.600 0.095 0.000 0.879 306 E CA -0.535 55.904 56.400 0.065 0.000 0.756 306 E CB 2.393 32.139 29.700 0.078 0.000 1.208 306 E HN 0.704 nan 8.360 nan 0.000 0.428 307 C N 3.374 122.725 119.300 0.086 0.000 2.347 307 C HA 0.321 5.004 4.460 0.372 0.000 0.353 307 C C 1.379 176.468 174.990 0.166 0.000 1.273 307 C CA -0.275 58.805 59.018 0.103 0.000 1.861 307 C CB -0.341 27.425 27.740 0.043 0.000 2.420 307 C HN 0.711 nan 8.230 nan 0.000 0.542 308 V N 5.291 125.339 119.914 0.224 0.000 2.581 308 V HA 0.391 4.734 4.120 0.372 0.000 0.240 308 V C 1.381 177.630 176.094 0.258 0.000 1.054 308 V CA 1.387 63.858 62.300 0.285 0.000 1.076 308 V CB -0.350 31.641 31.823 0.279 0.000 0.748 308 V HN 1.052 nan 8.190 nan 0.000 0.474 309 G N -0.100 108.834 108.800 0.224 0.000 2.677 309 G HA2 0.478 4.661 3.960 0.372 0.000 0.291 309 G HA3 0.478 4.661 3.960 0.372 0.000 0.291 309 G C -1.014 174.010 174.900 0.207 0.000 1.435 309 G CA 0.431 45.679 45.100 0.247 0.000 0.826 309 G HN 0.146 nan 8.290 nan 0.000 0.491 310 D N -1.355 119.190 120.400 0.241 0.000 2.469 310 D HA 0.189 5.053 4.640 0.372 0.000 0.215 310 D C 0.337 176.697 176.300 0.100 0.000 1.154 310 D CA 0.163 54.232 54.000 0.114 0.000 0.832 310 D CB 1.315 42.108 40.800 -0.012 0.000 1.008 310 D HN 0.336 nan 8.370 nan 0.000 0.506 311 D N -0.757 119.714 120.400 0.119 0.000 2.464 311 D HA 0.173 5.036 4.640 0.372 0.000 0.272 311 D C -0.305 176.074 176.300 0.130 0.000 1.224 311 D CA 0.185 54.251 54.000 0.110 0.000 1.118 311 D CB 0.940 41.827 40.800 0.145 0.000 1.710 311 D HN -0.042 nan 8.370 nan 0.000 0.479 312 I N 1.667 122.301 120.570 0.107 0.000 2.509 312 I HA 0.719 5.112 4.170 0.372 0.000 0.293 312 I C -0.619 175.564 176.117 0.110 0.000 1.020 312 I CA -1.145 60.228 61.300 0.121 0.000 1.088 312 I CB 1.252 39.278 38.000 0.042 0.000 1.267 312 I HN 0.099 nan 8.210 nan 0.000 0.430 313 A N 5.677 128.635 122.820 0.230 0.000 2.343 313 A HA 0.727 5.270 4.320 0.372 0.000 0.308 313 A C -1.931 175.968 177.584 0.526 0.000 1.092 313 A CA -0.431 51.762 52.037 0.260 0.000 0.751 313 A CB 0.975 20.113 19.000 0.230 0.000 1.203 313 A HN 0.582 nan 8.150 nan 0.000 0.452 314 W N 2.335 123.743 121.300 0.180 0.000 2.376 314 W HA 0.698 5.520 4.660 0.270 0.000 0.312 314 W C -0.320 176.292 176.519 0.156 0.000 1.060 314 W CA -1.054 56.454 57.345 0.271 0.000 1.221 314 W CB 1.140 30.724 29.460 0.208 0.000 1.281 314 W HN 0.514 nan 8.180 nan 0.000 0.456 315 M N 3.629 123.477 119.600 0.413 0.000 2.393 315 M HA 0.447 5.150 4.480 0.372 0.000 0.299 315 M C -0.571 175.796 176.300 0.111 0.000 1.103 315 M CA -0.901 54.490 55.300 0.152 0.000 0.910 315 M CB 3.007 35.642 32.600 0.059 0.000 1.659 315 M HN 0.270 nan 8.290 nan 0.000 0.445 316 K N 2.381 122.752 120.400 -0.048 0.000 2.535 316 K HA 0.556 5.099 4.320 0.372 0.000 0.251 316 K C -1.738 174.780 176.600 -0.136 0.000 0.942 316 K CA -0.510 55.758 56.287 -0.030 0.000 0.798 316 K CB 1.715 34.212 32.500 -0.004 0.000 1.267 316 K HN 0.463 nan 8.250 nan 0.000 0.434 317 F N 3.445 123.391 119.950 -0.005 0.000 2.538 317 F HA 0.051 4.803 4.527 0.375 0.000 0.371 317 F C 1.094 176.874 175.800 -0.033 0.000 1.087 317 F CA 0.382 58.360 58.000 -0.036 0.000 1.250 317 F CB 0.370 39.329 39.000 -0.069 0.000 1.110 317 F HN 0.645 nan 8.300 nan 0.000 0.570 318 D N 1.901 122.380 120.400 0.132 0.000 2.478 318 D HA 0.358 5.221 4.640 0.372 0.000 0.269 318 D C 0.990 177.326 176.300 0.061 0.000 1.232 318 D CA -0.311 53.726 54.000 0.062 0.000 1.059 318 D CB 0.259 41.071 40.800 0.020 0.000 1.104 318 D HN 0.448 nan 8.370 nan 0.000 0.566 319 A N -0.886 121.950 122.820 0.026 0.000 2.019 319 A HA -0.175 4.368 4.320 0.372 0.000 0.219 319 A C 1.779 179.368 177.584 0.008 0.000 1.164 319 A CA 1.132 53.176 52.037 0.012 0.000 0.644 319 A CB -0.586 18.415 19.000 0.001 0.000 0.805 319 A HN 0.469 nan 8.150 nan 0.000 0.449 320 Q N -1.535 118.274 119.800 0.016 0.000 2.403 320 Q HA 0.186 4.749 4.340 0.372 0.000 0.203 320 Q C 1.208 177.220 176.000 0.020 0.000 0.932 320 Q CA 0.777 56.587 55.803 0.012 0.000 0.945 320 Q CB 0.124 28.869 28.738 0.012 0.000 1.045 320 Q HN 0.996 nan 8.270 nan 0.000 0.511 321 G N 1.514 110.343 108.800 0.048 0.000 2.157 321 G HA2 -0.202 3.982 3.960 0.372 0.000 0.248 321 G HA3 -0.202 3.982 3.960 0.372 0.000 0.248 321 G C -0.004 175.027 174.900 0.217 0.000 0.979 321 G CA -0.197 44.947 45.100 0.072 0.000 0.650 321 G HN 0.276 nan 8.290 nan 0.000 0.529 322 N N 0.141 118.939 118.700 0.163 0.000 2.514 322 N HA 0.372 5.335 4.740 0.372 0.000 0.277 322 N C -0.126 175.431 175.510 0.078 0.000 1.126 322 N CA -0.318 52.807 53.050 0.126 0.000 0.978 322 N CB 1.744 40.258 38.487 0.046 0.000 1.106 322 N HN 0.225 nan 8.380 nan 0.000 0.461 323 L N 3.646 124.819 121.223 -0.083 0.000 2.334 323 L HA 0.178 4.742 4.340 0.372 0.000 0.286 323 L C 0.118 176.849 176.870 -0.233 0.000 1.108 323 L CA -0.110 54.448 54.840 -0.470 0.000 0.875 323 L CB -0.236 41.425 42.059 -0.664 0.000 1.246 323 L HN 0.227 nan 8.230 nan 0.000 0.439 324 R N 4.381 124.767 120.500 -0.189 0.000 2.308 324 R HA 0.687 5.250 4.340 0.372 0.000 0.305 324 R C -0.557 175.685 176.300 -0.096 0.000 1.053 324 R CA -0.296 55.732 56.100 -0.121 0.000 0.957 324 R CB 1.310 31.553 30.300 -0.096 0.000 1.022 324 R HN 0.693 nan 8.270 nan 0.000 0.461 325 A N 4.336 127.109 122.820 -0.079 0.000 2.355 325 A HA 0.665 5.208 4.320 0.372 0.000 0.317 325 A C -0.139 177.427 177.584 -0.029 0.000 1.094 325 A CA -0.875 51.154 52.037 -0.014 0.000 0.764 325 A CB 0.928 19.940 19.000 0.020 0.000 1.230 325 A HN 0.785 nan 8.150 nan 0.000 0.448 326 I N -0.483 120.097 120.570 0.018 0.000 2.693 326 I HA 0.609 5.002 4.170 0.372 0.000 0.303 326 I C -0.330 175.776 176.117 -0.019 0.000 1.025 326 I CA -0.984 60.303 61.300 -0.022 0.000 1.086 326 I CB 2.030 39.991 38.000 -0.065 0.000 1.268 326 I HN 0.483 nan 8.210 nan 0.000 0.440 327 N N 5.757 124.445 118.700 -0.020 0.000 2.408 327 N HA 0.352 5.316 4.740 0.372 0.000 0.257 327 N C -1.783 173.606 175.510 -0.201 0.000 1.064 327 N CA -2.506 50.517 53.050 -0.045 0.000 0.952 327 N CB 0.926 39.479 38.487 0.110 0.000 1.093 327 N HN 0.462 nan 8.380 nan 0.000 0.490 328 P HA 0.007 nan 4.420 nan 0.000 0.241 328 P C -0.475 176.568 177.300 -0.430 0.000 1.191 328 P CA 0.743 63.411 63.100 -0.719 0.000 0.771 328 P CB 0.465 31.188 31.700 -1.628 0.000 0.929 329 E N -0.137 119.914 120.200 -0.248 0.000 2.254 329 E HA 0.228 4.802 4.350 0.372 0.000 0.261 329 E C 0.287 176.859 176.600 -0.047 0.000 1.051 329 E CA -0.565 55.739 56.400 -0.161 0.000 0.902 329 E CB 0.899 30.519 29.700 -0.134 0.000 1.168 329 E HN -0.008 nan 8.360 nan 0.000 0.423 330 N N -0.539 118.115 118.700 -0.076 0.000 2.159 330 N HA 0.134 5.098 4.740 0.372 0.000 0.217 330 N C -0.300 175.097 175.510 -0.188 0.000 1.223 330 N CA -0.065 52.987 53.050 0.003 0.000 0.896 330 N CB 0.858 39.331 38.487 -0.022 0.000 1.064 330 N HN 0.467 nan 8.380 nan 0.000 0.518 331 G N -0.113 108.492 108.800 -0.325 0.000 2.663 331 G HA2 0.504 4.687 3.960 0.372 0.000 0.299 331 G HA3 0.504 4.687 3.960 0.372 0.000 0.299 331 G C -1.976 172.641 174.900 -0.472 0.000 1.372 331 G CA -0.517 44.289 45.100 -0.490 0.000 0.781 331 G HN 0.027 nan 8.290 nan 0.000 0.491 332 F N -0.067 119.895 119.950 0.021 0.000 2.482 332 F HA 0.597 5.345 4.527 0.368 0.000 0.331 332 F C -0.630 175.228 175.800 0.098 0.000 1.115 332 F CA -1.267 56.775 58.000 0.070 0.000 0.955 332 F CB 2.169 41.250 39.000 0.135 0.000 1.136 332 F HN 0.280 nan 8.300 nan 0.000 0.452 333 F N 3.000 122.962 119.950 0.020 0.000 2.371 333 F HA 0.686 5.445 4.527 0.386 0.000 0.343 333 F C 0.248 175.835 175.800 -0.354 0.000 1.150 333 F CA -0.933 56.962 58.000 -0.175 0.000 1.220 333 F CB 0.132 39.057 39.000 -0.125 0.000 1.475 333 F HN 0.478 nan 8.300 nan 0.000 0.521 334 G N 2.415 110.573 108.800 -1.069 0.000 2.410 334 G HA2 0.481 4.664 3.960 0.372 0.000 0.330 334 G HA3 0.481 4.664 3.960 0.372 0.000 0.330 334 G C -1.021 173.114 174.900 -1.275 0.000 1.142 334 G CA -0.701 43.679 45.100 -1.201 0.000 0.902 334 G HN 0.229 nan 8.290 nan 0.000 0.491 335 V N 1.869 121.385 119.914 -0.663 0.000 2.485 335 V HA 0.228 4.572 4.120 0.372 0.000 0.287 335 V C 1.499 177.310 176.094 -0.472 0.000 1.022 335 V CA 0.622 62.635 62.300 -0.478 0.000 1.067 335 V CB 0.579 32.249 31.823 -0.255 0.000 0.967 335 V HN 0.985 nan 8.190 nan 0.000 0.479 336 A N 8.046 130.555 122.820 -0.520 0.000 1.854 336 A HA 0.132 4.675 4.320 0.372 0.000 0.214 336 A C -1.285 175.621 177.584 -1.130 0.000 1.192 336 A CA 0.729 52.302 52.037 -0.774 0.000 0.611 336 A CB -1.151 17.386 19.000 -0.772 0.000 0.832 336 A HN 0.719 nan 8.150 nan 0.000 0.442 337 P HA 0.298 nan 4.420 nan 0.000 0.265 337 P C 0.719 177.882 177.300 -0.228 0.000 1.193 337 P CA 1.708 64.562 63.100 -0.408 0.000 0.765 337 P CB 0.604 32.209 31.700 -0.159 0.000 0.823 338 G N 1.676 110.459 108.800 -0.028 0.000 2.195 338 G HA2 -0.204 3.979 3.960 0.372 0.000 0.246 338 G HA3 -0.204 3.979 3.960 0.372 0.000 0.246 338 G C 0.156 175.091 174.900 0.058 0.000 0.984 338 G CA -0.077 45.045 45.100 0.037 0.000 0.633 338 G HN 0.567 nan 8.290 nan 0.000 0.525 339 T N 2.039 116.614 114.554 0.034 0.000 2.727 339 T HA 0.582 5.155 4.350 0.372 0.000 0.295 339 T C 0.491 175.366 174.700 0.292 0.000 0.915 339 T CA 0.674 62.843 62.100 0.115 0.000 1.066 339 T CB 1.236 70.116 68.868 0.020 0.000 0.891 339 T HN 1.250 nan 8.240 nan 0.000 0.516 340 S N 1.548 117.311 115.700 0.105 0.000 2.740 340 S HA 0.488 5.182 4.470 0.372 0.000 0.300 340 S C 1.537 176.106 174.600 -0.051 0.000 1.147 340 S CA -0.367 57.853 58.200 0.035 0.000 0.871 340 S CB 0.927 64.118 63.200 -0.014 0.000 1.173 340 S HN 0.427 nan 8.310 nan 0.000 0.510 341 V N -0.375 119.490 119.914 -0.081 0.000 2.515 341 V HA -0.032 4.311 4.120 0.372 0.000 0.250 341 V C 2.068 178.059 176.094 -0.172 0.000 1.058 341 V CA 1.706 63.941 62.300 -0.108 0.000 1.064 341 V CB -1.379 30.387 31.823 -0.094 0.000 0.675 341 V HN 0.851 nan 8.190 nan 0.000 0.461 342 K N 1.399 121.660 120.400 -0.232 0.000 2.103 342 K HA -0.048 4.496 4.320 0.372 0.000 0.204 342 K C 2.403 178.629 176.600 -0.624 0.000 1.052 342 K CA 1.811 57.855 56.287 -0.405 0.000 0.945 342 K CB -0.450 31.797 32.500 -0.422 0.000 0.722 342 K HN 0.758 nan 8.250 nan 0.000 0.443 343 T N -1.720 112.569 114.554 -0.442 0.000 2.976 343 T HA 0.001 4.574 4.350 0.372 0.000 0.257 343 T C 0.876 175.501 174.700 -0.125 0.000 1.051 343 T CA 0.566 62.467 62.100 -0.331 0.000 1.141 343 T CB 0.106 68.938 68.868 -0.061 0.000 0.881 343 T HN -0.073 nan 8.240 nan 0.000 0.461 344 N N 1.372 120.005 118.700 -0.111 0.000 2.785 344 N HA 0.284 5.248 4.740 0.372 0.000 0.224 344 N C -2.548 172.906 175.510 -0.093 0.000 1.448 344 N CA -1.602 51.401 53.050 -0.079 0.000 0.748 344 N CB 1.690 40.149 38.487 -0.047 0.000 1.385 344 N HN 0.044 nan 8.380 nan 0.000 0.538 345 P HA -0.064 nan 4.420 nan 0.000 0.218 345 P C 0.769 178.016 177.300 -0.088 0.000 1.149 345 P CA 0.990 64.034 63.100 -0.092 0.000 0.817 345 P CB 0.616 32.261 31.700 -0.092 0.000 0.785 346 N N 0.203 118.847 118.700 -0.093 0.000 2.270 346 N HA -0.060 4.903 4.740 0.372 0.000 0.181 346 N C 1.887 177.318 175.510 -0.131 0.000 1.016 346 N CA 1.291 54.283 53.050 -0.096 0.000 0.870 346 N CB -0.625 37.809 38.487 -0.090 0.000 0.979 346 N HN 0.115 nan 8.380 nan 0.000 0.431 347 A N 1.696 124.417 122.820 -0.165 0.000 1.898 347 A HA -0.070 4.474 4.320 0.372 0.000 0.216 347 A C 2.116 179.553 177.584 -0.246 0.000 1.181 347 A CA 0.753 52.641 52.037 -0.249 0.000 0.620 347 A CB -0.346 18.497 19.000 -0.263 0.000 0.819 347 A HN 0.067 nan 8.150 nan 0.000 0.442 348 I N -0.110 120.368 120.570 -0.154 0.000 2.163 348 I HA -0.235 4.159 4.170 0.372 0.000 0.243 348 I C 2.258 178.310 176.117 -0.108 0.000 1.085 348 I CA 1.874 63.109 61.300 -0.108 0.000 1.347 348 I CB -1.261 36.698 38.000 -0.068 0.000 1.044 348 I HN 0.233 nan 8.210 nan 0.000 0.408 349 K N 0.379 120.724 120.400 -0.092 0.000 2.147 349 K HA -0.115 4.428 4.320 0.372 0.000 0.205 349 K C 2.047 178.606 176.600 -0.068 0.000 1.049 349 K CA 1.562 57.808 56.287 -0.068 0.000 0.936 349 K CB -0.400 32.069 32.500 -0.052 0.000 0.722 349 K HN 0.330 nan 8.250 nan 0.000 0.446 350 T N 1.029 115.528 114.554 -0.091 0.000 2.812 350 T HA -0.061 4.513 4.350 0.372 0.000 0.264 350 T C 1.646 176.296 174.700 -0.082 0.000 1.042 350 T CA 1.383 63.444 62.100 -0.065 0.000 1.140 350 T CB -0.234 68.611 68.868 -0.038 0.000 0.870 350 T HN 0.398 nan 8.240 nan 0.000 0.445 351 I N -0.571 119.907 120.570 -0.152 0.000 3.735 351 I HA 0.173 4.566 4.170 0.372 0.000 0.310 351 I C 1.724 177.802 176.117 -0.066 0.000 1.270 351 I CA 0.161 61.373 61.300 -0.146 0.000 1.207 351 I CB -0.296 37.552 38.000 -0.254 0.000 1.013 351 I HN -0.059 nan 8.210 nan 0.000 0.452 352 Q N 2.053 121.793 119.800 -0.100 0.000 2.436 352 Q HA 0.097 4.660 4.340 0.372 0.000 0.209 352 Q C 0.344 176.335 176.000 -0.015 0.000 0.965 352 Q CA 0.899 56.620 55.803 -0.137 0.000 0.910 352 Q CB 0.056 28.756 28.738 -0.063 0.000 0.980 352 Q HN 0.635 nan 8.270 nan 0.000 0.491 353 K N 0.353 120.768 120.400 0.025 0.000 2.523 353 K HA 0.165 4.709 4.320 0.372 0.000 0.257 353 K C -0.836 175.820 176.600 0.092 0.000 0.932 353 K CA -0.523 55.809 56.287 0.076 0.000 0.812 353 K CB 1.092 33.626 32.500 0.058 0.000 1.326 353 K HN -0.142 nan 8.250 nan 0.000 0.433 354 N N 1.213 120.003 118.700 0.151 0.000 2.716 354 N HA -0.149 4.815 4.740 0.372 0.000 0.250 354 N C -1.340 174.280 175.510 0.183 0.000 1.033 354 N CA 1.417 54.591 53.050 0.207 0.000 0.727 354 N CB -1.149 37.437 38.487 0.165 0.000 0.950 354 N HN 0.592 nan 8.380 nan 0.000 0.541 355 T N 0.738 115.389 114.554 0.162 0.000 2.841 355 T HA 0.630 5.203 4.350 0.372 0.000 0.283 355 T C 0.773 175.511 174.700 0.063 0.000 1.000 355 T CA -0.499 61.600 62.100 -0.001 0.000 0.977 355 T CB 1.849 70.560 68.868 -0.263 0.000 0.979 355 T HN 0.059 nan 8.240 nan 0.000 0.446 356 I N 3.358 123.938 120.570 0.017 0.000 2.321 356 I HA 0.412 4.805 4.170 0.372 0.000 0.291 356 I C -0.769 175.340 176.117 -0.013 0.000 0.998 356 I CA -0.592 60.796 61.300 0.146 0.000 1.227 356 I CB 0.722 38.813 38.000 0.152 0.000 1.368 356 I HN 0.487 nan 8.210 nan 0.000 0.466 357 F N 3.459 123.590 119.950 0.302 0.000 2.422 357 F HA 0.484 5.237 4.527 0.376 0.000 0.333 357 F C 0.466 176.416 175.800 0.250 0.000 1.095 357 F CA -0.433 57.726 58.000 0.265 0.000 1.038 357 F CB 1.963 41.138 39.000 0.292 0.000 1.156 357 F HN 0.248 nan 8.300 nan 0.000 0.483 358 T N 3.007 117.767 114.554 0.342 0.000 2.840 358 T HA 0.249 4.823 4.350 0.372 0.000 0.287 358 T C -0.382 174.421 174.700 0.170 0.000 0.991 358 T CA -0.829 61.411 62.100 0.233 0.000 0.964 358 T CB 0.872 69.835 68.868 0.158 0.000 0.954 358 T HN 0.604 nan 8.240 nan 0.000 0.438 359 N N 0.394 119.200 118.700 0.176 0.000 2.741 359 N HA -0.137 4.826 4.740 0.372 0.000 0.250 359 N C 0.083 175.694 175.510 0.169 0.000 1.115 359 N CA 1.066 54.223 53.050 0.179 0.000 0.724 359 N CB -1.731 36.724 38.487 -0.052 0.000 1.090 359 N HN 0.681 nan 8.380 nan 0.000 0.558 360 V N -3.302 116.759 119.914 0.246 0.000 3.109 360 V HA 0.923 5.266 4.120 0.372 0.000 0.317 360 V C 0.941 177.180 176.094 0.241 0.000 1.074 360 V CA -0.621 61.837 62.300 0.263 0.000 1.033 360 V CB 1.717 33.777 31.823 0.396 0.000 1.111 360 V HN 0.278 nan 8.190 nan 0.000 0.458 361 A N 1.045 123.976 122.820 0.184 0.000 2.351 361 A HA 0.543 5.086 4.320 0.372 0.000 0.257 361 A C 0.092 177.725 177.584 0.083 0.000 1.087 361 A CA -0.315 51.787 52.037 0.110 0.000 0.798 361 A CB 0.293 19.305 19.000 0.020 0.000 1.033 361 A HN 1.035 nan 8.150 nan 0.000 0.488 362 E N 0.604 120.835 120.200 0.053 0.000 2.187 362 E HA 0.442 5.015 4.350 0.372 0.000 0.268 362 E C -0.195 176.392 176.600 -0.022 0.000 0.896 362 E CA -0.534 55.875 56.400 0.015 0.000 0.766 362 E CB 1.142 30.859 29.700 0.028 0.000 1.142 362 E HN 0.786 nan 8.360 nan 0.000 0.408 363 T N 0.702 115.220 114.554 -0.061 0.000 2.882 363 T HA 0.094 4.667 4.350 0.372 0.000 0.287 363 T C 1.327 175.976 174.700 -0.086 0.000 1.014 363 T CA -0.115 61.927 62.100 -0.097 0.000 1.049 363 T CB 1.452 70.241 68.868 -0.132 0.000 1.001 363 T HN 0.436 nan 8.240 nan 0.000 0.525 364 S N 0.242 115.894 115.700 -0.081 0.000 2.469 364 S HA -0.131 4.563 4.470 0.372 0.000 0.238 364 S C 1.149 175.700 174.600 -0.080 0.000 0.998 364 S CA 0.817 58.977 58.200 -0.067 0.000 0.957 364 S CB -0.609 62.557 63.200 -0.057 0.000 0.764 364 S HN 0.917 nan 8.310 nan 0.000 0.514 365 D N 0.369 120.706 120.400 -0.104 0.000 2.342 365 D HA 0.264 5.128 4.640 0.372 0.000 0.221 365 D C 1.179 177.375 176.300 -0.173 0.000 1.101 365 D CA 0.337 54.263 54.000 -0.124 0.000 0.837 365 D CB -0.599 40.128 40.800 -0.122 0.000 0.938 365 D HN 0.531 nan 8.370 nan 0.000 0.508 366 G N -0.672 108.028 108.800 -0.166 0.000 2.149 366 G HA2 -0.088 4.096 3.960 0.372 0.000 0.235 366 G HA3 -0.088 4.096 3.960 0.372 0.000 0.235 366 G C 0.492 175.198 174.900 -0.324 0.000 1.018 366 G CA -0.115 44.864 45.100 -0.202 0.000 0.728 366 G HN 0.785 nan 8.290 nan 0.000 0.508 367 G N -1.560 107.070 108.800 -0.284 0.000 2.613 367 G HA2 0.903 5.086 3.960 0.372 0.000 0.303 367 G HA3 0.903 5.086 3.960 0.372 0.000 0.303 367 G C 0.179 175.047 174.900 -0.053 0.000 1.312 367 G CA 0.076 45.011 45.100 -0.275 0.000 1.036 367 G HN 1.532 nan 8.290 nan 0.000 0.513 368 V N -2.631 117.292 119.914 0.015 0.000 2.732 368 V HA 0.820 5.164 4.120 0.372 0.000 0.310 368 V C -1.093 174.835 176.094 -0.276 0.000 1.053 368 V CA -1.145 61.038 62.300 -0.194 0.000 0.957 368 V CB 1.428 32.937 31.823 -0.523 0.000 1.018 368 V HN 0.670 nan 8.190 nan 0.000 0.452 369 Y N 3.159 123.218 120.300 -0.401 0.000 2.544 369 Y HA 0.812 5.586 4.550 0.373 0.000 0.342 369 Y C -1.314 174.437 175.900 -0.249 0.000 1.062 369 Y CA -0.895 56.907 58.100 -0.496 0.000 1.023 369 Y CB 2.292 40.583 38.460 -0.281 0.000 1.308 369 Y HN 1.080 nan 8.280 nan 0.000 0.457 370 W N 1.403 122.481 121.300 -0.370 0.000 3.153 370 W HA 0.600 5.487 4.660 0.378 0.000 0.316 370 W C -1.516 174.813 176.519 -0.316 0.000 1.255 370 W CA -1.168 56.021 57.345 -0.260 0.000 1.192 370 W CB 0.243 29.608 29.460 -0.159 0.000 1.400 370 W HN 0.349 nan 8.180 nan 0.000 0.568 371 E N 1.262 121.524 120.200 0.103 0.000 2.558 371 E HA 0.379 4.953 4.350 0.372 0.000 0.255 371 E C 1.156 177.849 176.600 0.156 0.000 0.968 371 E CA 2.461 58.912 56.400 0.086 0.000 0.939 371 E CB 0.127 29.868 29.700 0.069 0.000 0.921 371 E HN 1.168 nan 8.360 nan 0.000 0.477 372 G N 3.154 112.008 108.800 0.089 0.000 2.141 372 G HA2 -0.331 3.852 3.960 0.372 0.000 0.242 372 G HA3 -0.331 3.852 3.960 0.372 0.000 0.242 372 G C 0.842 175.807 174.900 0.108 0.000 0.982 372 G CA 0.235 45.395 45.100 0.100 0.000 0.662 372 G HN 0.624 nan 8.290 nan 0.000 0.527 373 I N 0.112 120.662 120.570 -0.032 0.000 2.614 373 I HA 0.070 4.463 4.170 0.372 0.000 0.258 373 I C 1.249 177.262 176.117 -0.173 0.000 1.189 373 I CA 1.607 62.771 61.300 -0.226 0.000 1.462 373 I CB -0.045 37.347 38.000 -1.012 0.000 1.092 373 I HN 0.262 nan 8.210 nan 0.000 0.442 374 D N 1.590 121.916 120.400 -0.124 0.000 2.811 374 D HA -0.235 4.629 4.640 0.372 0.000 0.231 374 D C -0.299 175.963 176.300 -0.063 0.000 1.157 374 D CA 1.234 55.196 54.000 -0.063 0.000 0.716 374 D CB -0.652 40.118 40.800 -0.049 0.000 1.077 374 D HN 0.807 nan 8.370 nan 0.000 0.428 375 E N -1.087 119.069 120.200 -0.072 0.000 2.278 375 E HA 0.552 5.126 4.350 0.372 0.000 0.272 375 E C -2.776 173.860 176.600 0.061 0.000 0.890 375 E CA -1.809 54.577 56.400 -0.022 0.000 0.770 375 E CB 1.851 31.523 29.700 -0.046 0.000 1.212 375 E HN -0.121 nan 8.360 nan 0.000 0.415 376 P HA 0.122 nan 4.420 nan 0.000 0.270 376 P C -0.614 176.722 177.300 0.061 0.000 1.223 376 P CA -0.310 62.836 63.100 0.077 0.000 0.785 376 P CB 0.939 32.660 31.700 0.035 0.000 0.923 377 L N 0.663 121.901 121.223 0.026 0.000 2.325 377 L HA 0.528 5.091 4.340 0.372 0.000 0.278 377 L C 0.788 177.639 176.870 -0.033 0.000 1.023 377 L CA -1.256 53.567 54.840 -0.028 0.000 0.811 377 L CB 1.396 43.385 42.059 -0.117 0.000 1.249 377 L HN 0.429 nan 8.230 nan 0.000 0.431 378 A N 4.163 126.962 122.820 -0.036 0.000 2.531 378 A HA 0.303 4.846 4.320 0.372 0.000 0.236 378 A C -2.135 175.425 177.584 -0.040 0.000 1.062 378 A CA -0.822 51.195 52.037 -0.034 0.000 0.760 378 A CB -0.731 18.248 19.000 -0.035 0.000 0.995 378 A HN 0.460 nan 8.150 nan 0.000 0.501 379 P HA 0.209 nan 4.420 nan 0.000 0.263 379 P C 0.937 178.213 177.300 -0.039 0.000 1.195 379 P CA 1.430 64.509 63.100 -0.035 0.000 0.762 379 P CB 0.715 32.398 31.700 -0.028 0.000 0.799 380 G N 1.953 110.727 108.800 -0.044 0.000 2.391 380 G HA2 -0.204 3.980 3.960 0.372 0.000 0.204 380 G HA3 -0.204 3.980 3.960 0.372 0.000 0.204 380 G C -0.101 174.767 174.900 -0.053 0.000 1.012 380 G CA -0.244 44.830 45.100 -0.044 0.000 0.651 380 G HN 0.525 nan 8.290 nan 0.000 0.494 381 V N 3.807 123.682 119.914 -0.064 0.000 2.446 381 V HA 0.477 4.820 4.120 0.372 0.000 0.276 381 V C 1.168 177.206 176.094 -0.093 0.000 1.030 381 V CA 0.880 63.131 62.300 -0.082 0.000 1.033 381 V CB 0.489 32.253 31.823 -0.097 0.000 0.993 381 V HN 0.805 nan 8.190 nan 0.000 0.477 382 T N 3.743 118.251 114.554 -0.078 0.000 2.936 382 T HA 0.808 5.381 4.350 0.372 0.000 0.282 382 T C -0.483 174.179 174.700 -0.064 0.000 1.003 382 T CA -0.783 61.281 62.100 -0.061 0.000 1.005 382 T CB 1.815 70.663 68.868 -0.034 0.000 1.097 382 T HN 0.282 nan 8.240 nan 0.000 0.532 383 I N 0.809 121.375 120.570 -0.007 0.000 2.509 383 I HA 0.382 4.775 4.170 0.372 0.000 0.293 383 I C -0.179 175.996 176.117 0.096 0.000 1.020 383 I CA -0.791 60.524 61.300 0.025 0.000 1.088 383 I CB 2.418 40.474 38.000 0.092 0.000 1.267 383 I HN 0.665 nan 8.210 nan 0.000 0.430 384 T N 4.032 118.623 114.554 0.061 0.000 2.758 384 T HA 0.297 4.870 4.350 0.372 0.000 0.285 384 T C 0.230 174.974 174.700 0.073 0.000 0.981 384 T CA -0.656 61.490 62.100 0.075 0.000 0.965 384 T CB 1.154 70.048 68.868 0.043 0.000 0.927 384 T HN 0.751 nan 8.240 nan 0.000 0.448 385 S N 3.652 119.405 115.700 0.088 0.000 2.617 385 S HA 0.109 4.802 4.470 0.372 0.000 0.255 385 S C 1.511 176.159 174.600 0.081 0.000 1.318 385 S CA -0.845 57.379 58.200 0.039 0.000 0.978 385 S CB 0.305 63.523 63.200 0.030 0.000 0.961 385 S HN 0.914 nan 8.310 nan 0.000 0.582 386 W N 0.223 121.511 121.300 -0.020 0.000 2.611 386 W HA 0.149 5.034 4.660 0.375 0.000 0.251 386 W C 0.405 176.933 176.519 0.015 0.000 1.265 386 W CA 0.346 57.699 57.345 0.012 0.000 1.295 386 W CB -0.820 28.657 29.460 0.028 0.000 1.129 386 W HN 0.620 nan 8.180 nan 0.000 0.630 387 K N 1.258 121.275 120.400 -0.638 0.000 2.410 387 K HA -0.017 4.526 4.320 0.372 0.000 0.200 387 K C 0.497 176.936 176.600 -0.268 0.000 1.023 387 K CA 0.039 55.931 56.287 -0.657 0.000 1.149 387 K CB -0.521 31.533 32.500 -0.743 0.000 0.859 387 K HN 0.111 nan 8.250 nan 0.000 0.514 388 N N 1.890 120.508 118.700 -0.135 0.000 2.738 388 N HA -0.186 4.777 4.740 0.372 0.000 0.249 388 N C -1.411 174.079 175.510 -0.034 0.000 1.047 388 N CA 0.644 53.664 53.050 -0.050 0.000 0.707 388 N CB -0.301 38.163 38.487 -0.037 0.000 0.937 388 N HN 0.230 nan 8.380 nan 0.000 0.545 389 K N 0.455 120.845 120.400 -0.016 0.000 2.435 389 K HA 0.262 4.805 4.320 0.372 0.000 0.251 389 K C -0.739 175.907 176.600 0.076 0.000 0.954 389 K CA -0.800 55.498 56.287 0.017 0.000 0.820 389 K CB 1.614 34.118 32.500 0.007 0.000 1.292 389 K HN 0.059 nan 8.250 nan 0.000 0.436 390 E N 0.993 121.233 120.200 0.067 0.000 2.414 390 E HA -0.002 4.571 4.350 0.372 0.000 0.263 390 E C -1.512 175.188 176.600 0.166 0.000 1.000 390 E CA 0.484 56.938 56.400 0.090 0.000 0.914 390 E CB 0.411 30.132 29.700 0.036 0.000 0.948 390 E HN 0.315 nan 8.360 nan 0.000 0.444 391 W N 4.738 126.029 121.300 -0.016 0.000 2.844 391 W HA 0.478 5.363 4.660 0.375 0.000 0.340 391 W C -0.777 175.732 176.519 -0.016 0.000 1.093 391 W CA -0.708 56.637 57.345 -0.001 0.000 1.212 391 W CB 1.043 30.521 29.460 0.030 0.000 1.422 391 W HN 0.471 nan 8.180 nan 0.000 0.515 392 R N 4.140 124.112 120.500 -0.880 0.000 2.574 392 R HA 0.391 4.954 4.340 0.372 0.000 0.288 392 R C -2.533 172.926 176.300 -1.401 0.000 1.004 392 R CA -1.797 53.831 56.100 -0.788 0.000 0.895 392 R CB 1.691 31.723 30.300 -0.446 0.000 1.191 392 R HN 0.146 nan 8.270 nan 0.000 0.444 393 P HA -0.261 nan 4.420 nan 0.000 0.219 393 P C 0.977 178.056 177.300 -0.368 0.000 1.144 393 P CA 1.473 64.262 63.100 -0.518 0.000 0.806 393 P CB 0.199 31.835 31.700 -0.107 0.000 0.771 394 Q N -1.666 117.913 119.800 -0.368 0.000 2.432 394 Q HA 0.002 4.565 4.340 0.372 0.000 0.205 394 Q C 0.681 176.545 176.000 -0.226 0.000 0.945 394 Q CA 0.302 55.972 55.803 -0.222 0.000 0.924 394 Q CB -0.410 28.225 28.738 -0.171 0.000 1.016 394 Q HN 0.232 nan 8.270 nan 0.000 0.503 395 D N 1.982 122.141 120.400 -0.401 0.000 2.382 395 D HA -0.071 4.792 4.640 0.372 0.000 0.240 395 D C 1.005 177.279 176.300 -0.044 0.000 1.146 395 D CA 0.270 54.104 54.000 -0.277 0.000 0.897 395 D CB 0.988 41.475 40.800 -0.522 0.000 1.197 395 D HN 0.325 nan 8.370 nan 0.000 0.432 396 E N 1.991 122.209 120.200 0.029 0.000 2.230 396 E HA -0.066 4.507 4.350 0.372 0.000 0.192 396 E C -0.053 176.646 176.600 0.165 0.000 0.987 396 E CA 0.711 57.161 56.400 0.083 0.000 0.841 396 E CB 0.207 29.939 29.700 0.054 0.000 0.783 396 E HN 0.363 nan 8.360 nan 0.000 0.481 397 E N 2.224 122.569 120.200 0.242 0.000 2.242 397 E HA 0.365 4.938 4.350 0.372 0.000 0.275 397 E C -2.313 174.581 176.600 0.491 0.000 1.002 397 E CA -2.676 53.911 56.400 0.311 0.000 0.841 397 E CB 1.163 31.033 29.700 0.283 0.000 1.109 397 E HN 0.033 nan 8.360 nan 0.000 0.394 398 P HA -0.001 nan 4.420 nan 0.000 0.269 398 P C 0.956 178.269 177.300 0.021 0.000 1.209 398 P CA -0.121 63.100 63.100 0.201 0.000 0.776 398 P CB 0.481 32.223 31.700 0.070 0.000 0.876 399 C N 0.630 119.586 119.300 -0.574 0.000 2.495 399 C HA 0.516 5.199 4.460 0.372 0.000 0.275 399 C C 0.983 175.912 174.990 -0.101 0.000 1.392 399 C CA 0.306 58.789 59.018 -0.890 0.000 1.766 399 C CB -1.363 25.347 27.740 -1.716 0.000 1.933 399 C HN 0.555 nan 8.230 nan 0.000 0.519 400 A N 0.119 122.897 122.820 -0.069 0.000 2.374 400 A HA 0.568 5.111 4.320 0.372 0.000 0.317 400 A C -0.467 176.889 177.584 -0.381 0.000 1.094 400 A CA -0.349 51.647 52.037 -0.069 0.000 0.765 400 A CB 0.138 19.162 19.000 0.041 0.000 1.268 400 A HN 0.583 nan 8.150 nan 0.000 0.438 401 H N 2.213 120.669 119.070 -1.023 0.000 2.848 401 H HA 0.091 4.870 4.556 0.372 0.000 0.341 401 H C -1.754 173.270 175.328 -0.507 0.000 1.060 401 H CA -0.815 54.577 56.048 -1.093 0.000 1.444 401 H CB 1.241 30.050 29.762 -1.588 0.000 1.446 401 H HN 0.276 nan 8.280 nan 0.000 0.583 402 P HA -0.135 nan 4.420 nan 0.000 0.219 402 P C 0.751 177.925 177.300 -0.209 0.000 1.146 402 P CA 1.419 64.294 63.100 -0.375 0.000 0.808 402 P CB 0.265 31.733 31.700 -0.386 0.000 0.779 403 N N -1.071 117.611 118.700 -0.030 0.000 2.276 403 N HA 0.008 4.971 4.740 0.372 0.000 0.212 403 N C -0.283 175.227 175.510 0.001 0.000 1.127 403 N CA -0.182 52.890 53.050 0.035 0.000 0.834 403 N CB -0.255 38.278 38.487 0.076 0.000 1.014 403 N HN -0.011 nan 8.380 nan 0.000 0.491 404 S N -0.250 115.410 115.700 -0.067 0.000 2.576 404 S HA 0.281 4.974 4.470 0.372 0.000 0.272 404 S C 0.125 174.606 174.600 -0.198 0.000 1.352 404 S CA -0.309 57.834 58.200 -0.095 0.000 1.021 404 S CB 1.059 64.200 63.200 -0.097 0.000 0.887 404 S HN 0.110 nan 8.310 nan 0.000 0.542 405 R N 0.592 120.980 120.500 -0.187 0.000 2.771 405 R HA 0.521 5.085 4.340 0.372 0.000 0.274 405 R C -1.132 175.030 176.300 -0.231 0.000 0.987 405 R CA -0.667 55.155 56.100 -0.463 0.000 0.908 405 R CB 1.441 31.262 30.300 -0.799 0.000 1.213 405 R HN 0.800 nan 8.270 nan 0.000 0.468 406 F N -1.308 118.452 119.950 -0.317 0.000 2.492 406 F HA 0.680 5.434 4.527 0.378 0.000 0.327 406 F C -0.287 175.349 175.800 -0.274 0.000 1.079 406 F CA -1.435 56.352 58.000 -0.355 0.000 0.967 406 F CB 1.302 40.083 39.000 -0.366 0.000 1.169 406 F HN 0.325 nan 8.300 nan 0.000 0.472 407 C N 3.316 122.614 119.300 -0.003 0.000 2.356 407 C HA 0.776 5.459 4.460 0.372 0.000 0.324 407 C C -0.594 174.433 174.990 0.062 0.000 1.167 407 C CA 0.101 59.189 59.018 0.116 0.000 1.420 407 C CB -0.057 27.776 27.740 0.156 0.000 2.036 407 C HN 1.100 nan 8.230 nan 0.000 0.435 408 T N 6.710 121.339 114.554 0.124 0.000 2.912 408 T HA 0.617 5.191 4.350 0.372 0.000 0.299 408 T C -2.991 171.692 174.700 -0.028 0.000 1.052 408 T CA -1.082 61.055 62.100 0.061 0.000 0.996 408 T CB 1.861 70.790 68.868 0.102 0.000 1.070 408 T HN 0.469 nan 8.240 nan 0.000 0.465 409 P HA 0.226 nan 4.420 nan 0.000 0.267 409 P C 0.197 177.319 177.300 -0.296 0.000 1.205 409 P CA -0.071 62.931 63.100 -0.165 0.000 0.765 409 P CB 0.512 32.161 31.700 -0.086 0.000 0.828 410 A N 3.736 126.193 122.820 -0.604 0.000 1.933 410 A HA -0.188 4.355 4.320 0.372 0.000 0.218 410 A C 2.113 179.299 177.584 -0.662 0.000 1.175 410 A CA 2.166 53.589 52.037 -1.022 0.000 0.628 410 A CB -1.607 16.516 19.000 -1.462 0.000 0.814 410 A HN 0.582 nan 8.150 nan 0.000 0.444 411 S N -0.542 114.918 115.700 -0.400 0.000 2.465 411 S HA -0.219 4.474 4.470 0.372 0.000 0.241 411 S C 1.633 176.187 174.600 -0.078 0.000 1.000 411 S CA 1.422 59.543 58.200 -0.132 0.000 0.964 411 S CB -0.452 62.819 63.200 0.118 0.000 0.763 411 S HN 0.710 nan 8.310 nan 0.000 0.512 412 Q N -0.235 119.518 119.800 -0.077 0.000 2.451 412 Q HA 0.188 4.751 4.340 0.372 0.000 0.206 412 Q C 0.604 176.599 176.000 -0.008 0.000 0.947 412 Q CA -0.025 55.765 55.803 -0.022 0.000 0.937 412 Q CB 0.012 28.744 28.738 -0.009 0.000 1.025 412 Q HN 0.657 nan 8.270 nan 0.000 0.511 413 C N 3.077 122.378 119.300 0.000 0.000 2.651 413 C HA 0.095 4.778 4.460 0.372 0.000 0.410 413 C C -0.906 174.075 174.990 -0.016 0.000 1.372 413 C CA -1.665 57.366 59.018 0.022 0.000 1.707 413 C CB 0.393 28.195 27.740 0.102 0.000 2.501 413 C HN 0.353 nan 8.230 nan 0.000 0.598 414 P HA -0.077 nan 4.420 nan 0.000 0.225 414 P C 0.607 177.906 177.300 -0.003 0.000 1.148 414 P CA 1.480 64.574 63.100 -0.009 0.000 0.779 414 P CB -0.186 31.505 31.700 -0.016 0.000 0.780 415 I N -4.768 115.797 120.570 -0.009 0.000 3.877 415 I HA 0.337 4.730 4.170 0.372 0.000 0.332 415 I C 0.416 176.541 176.117 0.013 0.000 1.525 415 I CA -1.054 60.249 61.300 0.005 0.000 1.146 415 I CB -0.286 37.715 38.000 0.001 0.000 1.137 415 I HN -0.340 nan 8.210 nan 0.000 0.424 416 I N 2.433 122.995 120.570 -0.013 0.000 2.775 416 I HA -0.031 4.362 4.170 0.372 0.000 0.290 416 I C 0.504 176.662 176.117 0.068 0.000 1.203 416 I CA 0.546 61.811 61.300 -0.058 0.000 1.433 416 I CB 0.241 38.064 38.000 -0.295 0.000 1.354 416 I HN 0.332 nan 8.210 nan 0.000 0.579 417 D N 8.903 129.397 120.400 0.157 0.000 2.424 417 D HA 0.134 4.997 4.640 0.372 0.000 0.244 417 D C -1.524 174.977 176.300 0.335 0.000 1.134 417 D CA -1.002 53.152 54.000 0.257 0.000 0.881 417 D CB 1.042 42.049 40.800 0.344 0.000 1.191 417 D HN 0.352 nan 8.370 nan 0.000 0.445 418 P HA -0.114 nan 4.420 nan 0.000 0.222 418 P C 0.253 177.664 177.300 0.186 0.000 1.147 418 P CA 0.762 63.990 63.100 0.213 0.000 0.790 418 P CB 0.127 31.914 31.700 0.145 0.000 0.780 419 A N -0.407 122.537 122.820 0.206 0.000 2.379 419 A HA 0.065 4.608 4.320 0.372 0.000 0.236 419 A C 1.767 179.392 177.584 0.068 0.000 1.272 419 A CA -0.603 51.490 52.037 0.095 0.000 0.886 419 A CB -1.515 17.529 19.000 0.073 0.000 0.962 419 A HN 0.342 nan 8.150 nan 0.000 0.504 420 W N 1.571 122.889 121.300 0.030 0.000 2.387 420 W HA -0.138 4.740 4.660 0.363 0.000 0.272 420 W C 0.248 176.746 176.519 -0.035 0.000 1.224 420 W CA 1.464 58.816 57.345 0.011 0.000 1.210 420 W CB -0.340 29.145 29.460 0.040 0.000 1.125 420 W HN 0.629 nan 8.180 nan 0.000 0.572 421 E N 0.909 120.657 120.200 -0.753 0.000 2.734 421 E HA 0.188 4.761 4.350 0.372 0.000 0.211 421 E C 0.041 176.408 176.600 -0.388 0.000 0.991 421 E CA -0.274 55.684 56.400 -0.738 0.000 1.065 421 E CB 0.003 29.030 29.700 -1.122 0.000 1.047 421 E HN -0.167 nan 8.360 nan 0.000 0.470 422 S N 3.687 119.236 115.700 -0.252 0.000 2.544 422 S HA 0.020 4.714 4.470 0.372 0.000 0.290 422 S C -1.501 173.004 174.600 -0.159 0.000 1.276 422 S CA -0.865 57.234 58.200 -0.168 0.000 1.075 422 S CB 0.666 63.794 63.200 -0.120 0.000 0.849 422 S HN 0.168 nan 8.310 nan 0.000 0.494 423 P HA -0.120 nan 4.420 nan 0.000 0.218 423 P C 0.699 177.935 177.300 -0.106 0.000 1.148 423 P CA 1.000 64.027 63.100 -0.122 0.000 0.822 423 P CB 0.088 31.727 31.700 -0.101 0.000 0.784 424 E N -0.843 119.298 120.200 -0.098 0.000 2.358 424 E HA 0.252 4.825 4.350 0.372 0.000 0.195 424 E C 1.269 177.808 176.600 -0.102 0.000 1.010 424 E CA 0.633 56.980 56.400 -0.089 0.000 0.856 424 E CB -0.793 28.863 29.700 -0.073 0.000 0.795 424 E HN 0.189 nan 8.360 nan 0.000 0.504 425 G N 0.057 108.785 108.800 -0.121 0.000 2.796 425 G HA2 -0.143 4.040 3.960 0.372 0.000 0.571 425 G HA3 -0.143 4.040 3.960 0.372 0.000 0.571 425 G C -0.193 174.590 174.900 -0.195 0.000 1.370 425 G CA -0.471 44.545 45.100 -0.140 0.000 0.856 425 G HN 0.696 nan 8.290 nan 0.000 0.538 426 V N -2.373 117.374 119.914 -0.279 0.000 2.581 426 V HA 0.863 5.207 4.120 0.372 0.000 0.303 426 V C -2.129 173.790 176.094 -0.292 0.000 1.041 426 V CA -1.997 60.006 62.300 -0.496 0.000 0.907 426 V CB 2.161 33.265 31.823 -1.198 0.000 0.994 426 V HN 0.898 nan 8.190 nan 0.000 0.442 427 P HA 0.317 nan 4.420 nan 0.000 0.280 427 P C -0.485 176.854 177.300 0.065 0.000 1.300 427 P CA -0.059 63.026 63.100 -0.025 0.000 0.785 427 P CB 0.580 32.297 31.700 0.030 0.000 0.874 428 I N 4.094 124.685 120.570 0.036 0.000 2.416 428 I HA 0.106 4.499 4.170 0.372 0.000 0.288 428 I C 1.397 177.572 176.117 0.097 0.000 1.051 428 I CA 0.248 61.603 61.300 0.092 0.000 1.375 428 I CB 0.213 38.249 38.000 0.059 0.000 1.407 428 I HN 0.428 nan 8.210 nan 0.000 0.516 429 E N 3.669 123.940 120.200 0.118 0.000 2.490 429 E HA 0.262 4.835 4.350 0.372 0.000 0.209 429 E C 0.700 177.382 176.600 0.136 0.000 0.971 429 E CA -0.126 56.332 56.400 0.096 0.000 0.988 429 E CB 1.231 30.951 29.700 0.034 0.000 1.029 429 E HN 0.797 nan 8.360 nan 0.000 0.496 430 G N 1.093 109.996 108.800 0.172 0.000 2.746 430 G HA2 0.593 4.777 3.960 0.372 0.000 0.297 430 G HA3 0.593 4.777 3.960 0.372 0.000 0.297 430 G C -1.264 173.752 174.900 0.193 0.000 1.426 430 G CA -0.597 44.650 45.100 0.245 0.000 0.989 430 G HN -0.039 nan 8.290 nan 0.000 0.520 431 I N 1.725 122.387 120.570 0.153 0.000 2.436 431 I HA 0.435 4.828 4.170 0.372 0.000 0.289 431 I C -0.584 175.432 176.117 -0.169 0.000 1.010 431 I CA -0.746 60.542 61.300 -0.020 0.000 1.098 431 I CB 2.142 40.136 38.000 -0.010 0.000 1.266 431 I HN 0.223 nan 8.210 nan 0.000 0.434 432 I N 5.883 126.292 120.570 -0.268 0.000 2.378 432 I HA 0.411 4.804 4.170 0.372 0.000 0.291 432 I C -0.775 175.053 176.117 -0.481 0.000 0.992 432 I CA -0.431 60.735 61.300 -0.223 0.000 1.154 432 I CB 1.147 39.133 38.000 -0.023 0.000 1.315 432 I HN 0.270 nan 8.210 nan 0.000 0.448 433 F N 3.220 123.125 119.950 -0.075 0.000 2.483 433 F HA 0.890 5.637 4.527 0.366 0.000 0.329 433 F C 0.822 176.469 175.800 -0.255 0.000 1.064 433 F CA -0.784 57.136 58.000 -0.133 0.000 0.986 433 F CB 1.965 40.891 39.000 -0.125 0.000 1.218 433 F HN 0.486 nan 8.300 nan 0.000 0.484 434 G N -0.752 108.076 108.800 0.048 0.000 2.466 434 G HA2 0.579 4.763 3.960 0.372 0.000 0.291 434 G HA3 0.579 4.763 3.960 0.372 0.000 0.291 434 G C -1.415 173.419 174.900 -0.110 0.000 1.460 434 G CA -0.152 44.716 45.100 -0.386 0.000 0.791 434 G HN 1.006 nan 8.290 nan 0.000 0.505 435 G N -1.032 107.654 108.800 -0.190 0.000 2.600 435 G HA2 0.585 4.768 3.960 0.372 0.000 0.293 435 G HA3 0.585 4.768 3.960 0.372 0.000 0.293 435 G C -1.349 173.519 174.900 -0.053 0.000 1.408 435 G CA -0.897 44.158 45.100 -0.074 0.000 0.782 435 G HN 0.566 nan 8.290 nan 0.000 0.482 436 R N 0.843 121.265 120.500 -0.130 0.000 2.205 436 R HA 0.424 4.987 4.340 0.372 0.000 0.342 436 R C -0.648 175.631 176.300 -0.035 0.000 1.058 436 R CA -0.459 55.536 56.100 -0.174 0.000 0.904 436 R CB 0.234 30.252 30.300 -0.471 0.000 1.089 436 R HN 0.213 nan 8.270 nan 0.000 0.471 437 R N 5.555 126.097 120.500 0.070 0.000 2.412 437 R HA 0.212 4.776 4.340 0.372 0.000 0.304 437 R C -2.069 174.263 176.300 0.053 0.000 1.066 437 R CA -2.229 53.897 56.100 0.044 0.000 0.923 437 R CB 1.668 31.997 30.300 0.048 0.000 1.156 437 R HN 0.496 nan 8.270 nan 0.000 0.513 438 P HA -0.049 nan 4.420 nan 0.000 0.223 438 P C -0.100 177.169 177.300 -0.051 0.000 1.151 438 P CA 0.805 63.908 63.100 0.004 0.000 0.787 438 P CB 0.604 32.287 31.700 -0.028 0.000 0.788 439 A N -1.736 121.032 122.820 -0.087 0.000 2.435 439 A HA 0.652 5.196 4.320 0.372 0.000 0.304 439 A C 0.975 178.211 177.584 -0.580 0.000 1.064 439 A CA -0.022 51.881 52.037 -0.223 0.000 0.727 439 A CB 1.183 20.112 19.000 -0.119 0.000 1.284 439 A HN 0.175 nan 8.150 nan 0.000 0.415 440 G N -0.340 107.939 108.800 -0.868 0.000 2.396 440 G HA2 -0.177 4.006 3.960 0.372 0.000 0.242 440 G HA3 -0.177 4.006 3.960 0.372 0.000 0.242 440 G C 0.293 174.762 174.900 -0.717 0.000 1.069 440 G CA 0.401 44.492 45.100 -1.682 0.000 0.633 440 G HN 1.657 nan 8.290 nan 0.000 0.517 441 V N 3.692 123.407 119.914 -0.332 0.000 2.348 441 V HA 0.459 4.802 4.120 0.372 0.000 0.270 441 V C -1.509 174.619 176.094 0.056 0.000 1.037 441 V CA -1.464 60.891 62.300 0.093 0.000 0.872 441 V CB 1.420 33.352 31.823 0.183 0.000 1.002 441 V HN 0.152 nan 8.190 nan 0.000 0.464 442 P HA -0.021 nan 4.420 nan 0.000 0.269 442 P C 0.893 178.072 177.300 -0.201 0.000 1.211 442 P CA -0.182 62.864 63.100 -0.089 0.000 0.781 442 P CB 0.636 32.395 31.700 0.098 0.000 0.877 443 L N 3.122 123.962 121.223 -0.638 0.000 2.043 443 L HA -0.060 4.503 4.340 0.372 0.000 0.212 443 L C 0.535 177.182 176.870 -0.371 0.000 1.075 443 L CA 2.091 56.555 54.840 -0.628 0.000 0.752 443 L CB -0.157 41.285 42.059 -1.028 0.000 0.891 443 L HN 0.222 nan 8.230 nan 0.000 0.432 444 V N -0.612 119.229 119.914 -0.123 0.000 2.852 444 V HA 0.423 4.766 4.120 0.372 0.000 0.300 444 V C -1.637 174.639 176.094 0.304 0.000 1.205 444 V CA -0.642 61.683 62.300 0.042 0.000 0.940 444 V CB 1.793 33.608 31.823 -0.015 0.000 1.047 444 V HN 0.353 nan 8.190 nan 0.000 0.429 445 Y N 2.638 123.113 120.300 0.291 0.000 2.609 445 Y HA 0.835 5.609 4.550 0.373 0.000 0.342 445 Y C -0.721 175.502 175.900 0.540 0.000 1.058 445 Y CA -1.063 57.261 58.100 0.372 0.000 1.055 445 Y CB 1.708 40.313 38.460 0.242 0.000 1.292 445 Y HN 0.714 nan 8.280 nan 0.000 0.476 446 E N 2.111 122.739 120.200 0.715 0.000 2.187 446 E HA 0.686 5.259 4.350 0.372 0.000 0.268 446 E C -0.874 175.981 176.600 0.425 0.000 0.896 446 E CA -1.123 55.551 56.400 0.458 0.000 0.766 446 E CB 1.670 31.655 29.700 0.476 0.000 1.142 446 E HN 1.049 nan 8.360 nan 0.000 0.408 447 A N 4.402 127.358 122.820 0.226 0.000 2.483 447 A HA 0.091 4.635 4.320 0.372 0.000 0.238 447 A C 0.962 178.792 177.584 0.411 0.000 1.070 447 A CA -0.051 52.169 52.037 0.305 0.000 0.770 447 A CB 0.220 19.262 19.000 0.070 0.000 1.008 447 A HN 0.867 nan 8.150 nan 0.000 0.497 448 L N 1.278 122.843 121.223 0.570 0.000 2.395 448 L HA 0.052 4.615 4.340 0.372 0.000 0.218 448 L C 1.000 178.032 176.870 0.270 0.000 1.130 448 L CA 1.122 56.138 54.840 0.293 0.000 0.826 448 L CB -0.636 41.417 42.059 -0.011 0.000 0.941 448 L HN 0.919 nan 8.230 nan 0.000 0.451 449 S N -3.914 111.963 115.700 0.294 0.000 2.636 449 S HA 0.015 4.708 4.470 0.372 0.000 0.266 449 S C -0.100 174.687 174.600 0.312 0.000 1.147 449 S CA -0.921 57.440 58.200 0.268 0.000 0.815 449 S CB 0.140 63.476 63.200 0.226 0.000 1.119 449 S HN 0.203 nan 8.310 nan 0.000 0.470 450 W N 1.199 122.588 121.300 0.148 0.000 2.335 450 W HA -0.181 4.701 4.660 0.369 0.000 0.311 450 W C 1.511 178.164 176.519 0.224 0.000 1.213 450 W CA 2.476 59.927 57.345 0.177 0.000 1.274 450 W CB -0.417 29.122 29.460 0.132 0.000 1.148 450 W HN 0.862 nan 8.180 nan 0.000 0.498 451 Q N -1.017 118.946 119.800 0.271 0.000 2.084 451 Q HA -0.237 4.327 4.340 0.372 0.000 0.202 451 Q C 2.287 178.398 176.000 0.185 0.000 0.978 451 Q CA 2.086 58.003 55.803 0.190 0.000 0.844 451 Q CB -1.315 27.560 28.738 0.230 0.000 0.898 451 Q HN 0.495 nan 8.270 nan 0.000 0.426 452 H N -0.603 118.532 119.070 0.108 0.000 2.353 452 H HA -0.087 4.693 4.556 0.374 0.000 0.300 452 H C 1.871 177.306 175.328 0.177 0.000 1.090 452 H CA 1.140 57.268 56.048 0.133 0.000 1.327 452 H CB 0.001 29.820 29.762 0.094 0.000 1.383 452 H HN 0.381 nan 8.280 nan 0.000 0.508 453 G N 0.347 109.141 108.800 -0.010 0.000 2.440 453 G HA2 -0.222 3.961 3.960 0.372 0.000 0.218 453 G HA3 -0.222 3.961 3.960 0.372 0.000 0.218 453 G C 1.854 176.654 174.900 -0.168 0.000 1.154 453 G CA 1.029 46.063 45.100 -0.110 0.000 0.767 453 G HN 0.339 nan 8.290 nan 0.000 0.552 454 V N 0.524 120.314 119.914 -0.207 0.000 2.343 454 V HA -0.137 4.206 4.120 0.372 0.000 0.247 454 V C 2.324 178.389 176.094 -0.049 0.000 1.051 454 V CA 1.829 64.058 62.300 -0.117 0.000 1.036 454 V CB -0.686 31.121 31.823 -0.027 0.000 0.654 454 V HN 0.415 nan 8.190 nan 0.000 0.451 455 F N 0.879 120.777 119.950 -0.087 0.000 2.126 455 F HA -0.211 4.541 4.527 0.375 0.000 0.299 455 F C 2.215 177.928 175.800 -0.145 0.000 1.096 455 F CA 1.948 59.923 58.000 -0.043 0.000 1.255 455 F CB -0.433 38.595 39.000 0.047 0.000 0.997 455 F HN -0.033 nan 8.300 nan 0.000 0.479 456 V N 0.824 120.553 119.914 -0.308 0.000 2.287 456 V HA -0.286 4.057 4.120 0.372 0.000 0.248 456 V C 2.802 178.467 176.094 -0.714 0.000 1.053 456 V CA 2.061 64.114 62.300 -0.412 0.000 1.027 456 V CB -1.725 29.995 31.823 -0.170 0.000 0.646 456 V HN 0.586 nan 8.190 nan 0.000 0.447 457 G N -0.468 107.581 108.800 -1.252 0.000 2.440 457 G HA2 -0.235 3.948 3.960 0.372 0.000 0.218 457 G HA3 -0.235 3.948 3.960 0.372 0.000 0.218 457 G C 1.747 175.894 174.900 -1.255 0.000 1.154 457 G CA 1.043 44.690 45.100 -2.421 0.000 0.767 457 G HN 0.635 nan 8.290 nan 0.000 0.552 458 A N 0.761 123.272 122.820 -0.516 0.000 2.019 458 A HA 0.347 4.890 4.320 0.372 0.000 0.219 458 A C 2.551 180.097 177.584 -0.063 0.000 1.164 458 A CA 2.038 54.149 52.037 0.124 0.000 0.644 458 A CB -0.396 18.730 19.000 0.210 0.000 0.805 458 A HN 0.827 nan 8.150 nan 0.000 0.449 459 A N -1.259 121.318 122.820 -0.404 0.000 2.275 459 A HA 0.449 4.992 4.320 0.372 0.000 0.212 459 A C 0.949 178.390 177.584 -0.240 0.000 1.201 459 A CA -0.303 51.526 52.037 -0.345 0.000 0.843 459 A CB -0.446 18.149 19.000 -0.676 0.000 0.873 459 A HN 0.507 nan 8.150 nan 0.000 0.492 460 M N 1.006 120.460 119.600 -0.243 0.000 2.260 460 M HA 0.108 4.811 4.480 0.372 0.000 0.348 460 M C 0.109 176.261 176.300 -0.247 0.000 1.342 460 M CA 1.043 56.241 55.300 -0.170 0.000 1.040 460 M CB 0.203 32.719 32.600 -0.140 0.000 1.810 460 M HN 0.300 nan 8.290 nan 0.000 0.453 461 R N 1.277 121.630 120.500 -0.246 0.000 2.771 461 R HA 0.726 5.289 4.340 0.372 0.000 0.274 461 R C -1.271 174.927 176.300 -0.171 0.000 0.987 461 R CA -0.835 55.058 56.100 -0.345 0.000 0.908 461 R CB 2.444 32.425 30.300 -0.532 0.000 1.213 461 R HN 0.619 nan 8.270 nan 0.000 0.468 462 S N 0.278 115.879 115.700 -0.165 0.000 2.543 462 S HA 0.114 4.807 4.470 0.372 0.000 0.273 462 S C -1.470 173.058 174.600 -0.120 0.000 1.152 462 S CA -0.735 57.394 58.200 -0.118 0.000 0.910 462 S CB 1.611 64.754 63.200 -0.095 0.000 1.105 462 S HN 0.595 nan 8.310 nan 0.000 0.465 463 E N 2.672 122.803 120.200 -0.115 0.000 2.351 463 E HA 0.449 5.022 4.350 0.372 0.000 0.266 463 E C 0.397 176.935 176.600 -0.104 0.000 1.031 463 E CA -0.138 56.201 56.400 -0.102 0.000 0.911 463 E CB 0.695 30.339 29.700 -0.092 0.000 0.986 463 E HN 0.654 nan 8.360 nan 0.000 0.446 473 K N 0.014 120.400 120.400 -0.023 0.000 2.148 473 K HA 0.762 5.305 4.320 0.372 0.000 0.239 473 K C -0.501 176.080 176.600 -0.031 0.000 1.018 473 K CA -0.786 55.484 56.287 -0.028 0.000 0.923 473 K CB 2.128 34.608 32.500 -0.034 0.000 1.117 473 K HN 0.246 nan 8.250 nan 0.000 0.477 474 V N 2.462 122.353 119.914 -0.038 0.000 2.638 474 V HA 0.312 4.655 4.120 0.372 0.000 0.306 474 V C -0.458 175.602 176.094 -0.058 0.000 1.052 474 V CA -0.904 61.372 62.300 -0.041 0.000 0.885 474 V CB 1.749 33.553 31.823 -0.031 0.000 0.999 474 V HN 0.548 nan 8.190 nan 0.000 0.424 475 I N 6.188 126.715 120.570 -0.071 0.000 2.315 475 I HA 0.498 4.891 4.170 0.372 0.000 0.291 475 I C 0.048 176.092 176.117 -0.120 0.000 1.006 475 I CA -0.016 61.221 61.300 -0.105 0.000 1.265 475 I CB 1.302 39.229 38.000 -0.122 0.000 1.387 475 I HN 0.677 nan 8.210 nan 0.000 0.475 476 M N 4.596 124.114 119.600 -0.136 0.000 2.690 476 M HA 0.549 5.253 4.480 0.372 0.000 0.302 476 M C -0.628 175.534 176.300 -0.229 0.000 1.234 476 M CA -0.888 54.336 55.300 -0.127 0.000 0.853 476 M CB 2.446 35.016 32.600 -0.050 0.000 1.748 476 M HN 0.335 nan 8.290 nan 0.000 0.469 477 H N 1.117 120.020 119.070 -0.278 0.000 2.683 477 H HA 0.236 5.015 4.556 0.370 0.000 0.339 477 H C -1.094 174.101 175.328 -0.223 0.000 1.081 477 H CA 0.631 56.436 56.048 -0.404 0.000 1.432 477 H CB 1.117 30.278 29.762 -1.001 0.000 1.462 477 H HN 0.585 nan 8.280 nan 0.000 0.557 478 D N 4.529 124.875 120.400 -0.089 0.000 2.517 478 D HA 0.155 5.019 4.640 0.372 0.000 0.263 478 D C -2.703 173.585 176.300 -0.021 0.000 1.233 478 D CA -1.758 52.217 54.000 -0.042 0.000 0.849 478 D CB 0.987 41.772 40.800 -0.026 0.000 1.261 478 D HN 0.253 nan 8.370 nan 0.000 0.516 479 P HA 0.048 nan 4.420 nan 0.000 0.267 479 P C 0.186 177.647 177.300 0.268 0.000 1.209 479 P CA -0.066 63.087 63.100 0.089 0.000 0.763 479 P CB 0.114 31.829 31.700 0.025 0.000 0.816 480 F N 1.527 121.412 119.950 -0.108 0.000 3.006 480 F HA -0.292 4.458 4.527 0.372 0.000 0.289 480 F C 1.449 177.338 175.800 0.148 0.000 0.772 480 F CA 1.074 59.079 58.000 0.008 0.000 1.162 480 F CB -2.701 36.416 39.000 0.195 0.000 1.382 480 F HN 0.585 nan 8.300 nan 0.000 0.406 481 A N -1.468 121.482 122.820 0.216 0.000 2.816 481 A HA -0.297 4.246 4.320 0.372 0.000 0.270 481 A C 1.345 179.118 177.584 0.315 0.000 1.413 481 A CA 1.689 53.892 52.037 0.277 0.000 0.866 481 A CB -1.428 17.763 19.000 0.318 0.000 1.032 481 A HN 0.448 nan 8.150 nan 0.000 0.642 482 M N -1.584 118.001 119.600 -0.024 0.000 2.346 482 M HA 0.141 4.844 4.480 0.372 0.000 0.280 482 M C 1.627 177.332 176.300 -0.991 0.000 1.075 482 M CA 0.387 55.411 55.300 -0.460 0.000 0.989 482 M CB -0.332 31.724 32.600 -0.907 0.000 1.447 482 M HN 0.632 nan 8.290 nan 0.000 0.511 483 R N 1.924 122.100 120.500 -0.539 0.000 2.096 483 R HA -0.150 4.413 4.340 0.372 0.000 0.240 483 R C -1.052 174.986 176.300 -0.436 0.000 1.139 483 R CA 1.839 57.726 56.100 -0.356 0.000 0.952 483 R CB -0.901 29.308 30.300 -0.150 0.000 0.854 483 R HN 0.181 nan 8.270 nan 0.000 0.436 484 P HA 0.039 nan 4.420 nan 0.000 0.249 484 P C -0.146 176.646 177.300 -0.847 0.000 1.229 484 P CA 0.773 63.381 63.100 -0.821 0.000 0.788 484 P CB 0.132 31.171 31.700 -1.102 0.000 1.072 485 F N -2.930 116.816 119.950 -0.340 0.000 2.746 485 F HA 0.315 5.076 4.527 0.389 0.000 0.320 485 F C 0.670 176.286 175.800 -0.306 0.000 1.097 485 F CA -1.043 56.769 58.000 -0.314 0.000 1.195 485 F CB -0.662 38.140 39.000 -0.330 0.000 1.056 485 F HN -0.314 nan 8.300 nan 0.000 0.562 486 F N 1.044 120.940 119.950 -0.089 0.000 2.602 486 F HA 0.293 5.050 4.527 0.384 0.000 0.385 486 F C 1.707 177.444 175.800 -0.105 0.000 1.063 486 F CA 0.009 57.889 58.000 -0.199 0.000 1.233 486 F CB 0.280 39.084 39.000 -0.326 0.000 1.067 486 F HN 0.097 nan 8.300 nan 0.000 0.564 487 G N 2.868 111.763 108.800 0.158 0.000 2.712 487 G HA2 0.101 4.284 3.960 0.372 0.000 0.212 487 G HA3 0.101 4.284 3.960 0.372 0.000 0.212 487 G C -0.429 174.651 174.900 0.301 0.000 1.142 487 G CA 0.618 45.840 45.100 0.204 0.000 0.789 487 G HN 0.697 nan 8.290 nan 0.000 0.535 488 Y N -3.072 117.297 120.300 0.115 0.000 2.788 488 Y HA 0.457 5.222 4.550 0.358 0.000 0.335 488 Y C -0.607 175.321 175.900 0.047 0.000 1.287 488 Y CA -2.219 55.922 58.100 0.068 0.000 1.068 488 Y CB 0.102 38.582 38.460 0.033 0.000 1.340 488 Y HN -0.162 nan 8.280 nan 0.000 0.449 489 N N 1.752 120.512 118.700 0.100 0.000 2.236 489 N HA -0.153 4.811 4.740 0.372 0.000 0.274 489 N C 0.553 175.938 175.510 -0.209 0.000 1.339 489 N CA 0.558 53.590 53.050 -0.030 0.000 0.845 489 N CB 0.052 38.573 38.487 0.057 0.000 1.091 489 N HN 0.793 nan 8.380 nan 0.000 0.489 490 F N 4.618 124.246 119.950 -0.537 0.000 2.216 490 F HA 0.016 4.765 4.527 0.370 0.000 0.300 490 F C 1.970 177.586 175.800 -0.306 0.000 1.085 490 F CA 1.759 59.288 58.000 -0.785 0.000 1.326 490 F CB -0.549 37.791 39.000 -1.099 0.000 1.027 490 F HN 0.531 nan 8.300 nan 0.000 0.497 491 G N 0.755 109.318 108.800 -0.395 0.000 2.418 491 G HA2 -0.234 3.950 3.960 0.372 0.000 0.217 491 G HA3 -0.234 3.950 3.960 0.372 0.000 0.217 491 G C 1.779 176.584 174.900 -0.157 0.000 1.158 491 G CA 0.631 45.521 45.100 -0.349 0.000 0.771 491 G HN 0.209 nan 8.290 nan 0.000 0.545 492 K N -0.091 120.301 120.400 -0.013 0.000 2.097 492 K HA -0.079 4.465 4.320 0.372 0.000 0.205 492 K C 2.049 178.837 176.600 0.314 0.000 1.050 492 K CA 0.872 57.255 56.287 0.160 0.000 0.938 492 K CB -0.652 32.003 32.500 0.258 0.000 0.718 492 K HN 0.523 nan 8.250 nan 0.000 0.442 493 Y N 1.945 122.288 120.300 0.072 0.000 2.145 493 Y HA -0.192 4.580 4.550 0.371 0.000 0.286 493 Y C 2.064 178.045 175.900 0.135 0.000 1.145 493 Y CA 1.376 59.538 58.100 0.103 0.000 1.148 493 Y CB -0.381 37.930 38.460 -0.249 0.000 0.981 493 Y HN -0.105 nan 8.280 nan 0.000 0.507 494 L N 0.027 121.205 121.223 -0.076 0.000 2.012 494 L HA -0.288 4.276 4.340 0.372 0.000 0.210 494 L C 2.849 179.762 176.870 0.072 0.000 1.073 494 L CA 1.403 56.163 54.840 -0.132 0.000 0.748 494 L CB -1.141 40.732 42.059 -0.311 0.000 0.891 494 L HN 0.388 nan 8.230 nan 0.000 0.431 495 A N -0.808 122.062 122.820 0.084 0.000 1.940 495 A HA -0.311 4.232 4.320 0.372 0.000 0.219 495 A C 2.089 179.803 177.584 0.217 0.000 1.176 495 A CA 2.098 54.222 52.037 0.146 0.000 0.631 495 A CB -0.835 18.232 19.000 0.112 0.000 0.814 495 A HN 0.546 nan 8.150 nan 0.000 0.446 496 H N -2.278 116.871 119.070 0.131 0.000 2.326 496 H HA -0.156 4.623 4.556 0.373 0.000 0.301 496 H C 1.745 177.152 175.328 0.132 0.000 1.081 496 H CA 2.012 58.124 56.048 0.107 0.000 1.334 496 H CB -0.359 29.465 29.762 0.104 0.000 1.385 496 H HN 0.616 nan 8.280 nan 0.000 0.504 497 W N 0.655 121.927 121.300 -0.048 0.000 2.335 497 W HA -0.144 4.732 4.660 0.360 0.000 0.311 497 W C 2.467 179.207 176.519 0.369 0.000 1.213 497 W CA 1.542 58.935 57.345 0.081 0.000 1.274 497 W CB -0.605 28.824 29.460 -0.053 0.000 1.148 497 W HN 0.191 nan 8.180 nan 0.000 0.498 498 L N 0.184 121.716 121.223 0.515 0.000 2.079 498 L HA -0.266 4.298 4.340 0.372 0.000 0.210 498 L C 2.667 179.789 176.870 0.420 0.000 1.081 498 L CA 1.715 56.864 54.840 0.515 0.000 0.752 498 L CB -1.328 40.941 42.059 0.349 0.000 0.896 498 L HN 0.043 nan 8.230 nan 0.000 0.433 499 S N -0.643 115.223 115.700 0.278 0.000 2.440 499 S HA -0.196 4.498 4.470 0.372 0.000 0.238 499 S C 1.989 176.624 174.600 0.058 0.000 1.010 499 S CA 0.866 59.188 58.200 0.203 0.000 0.972 499 S CB -0.240 63.024 63.200 0.107 0.000 0.774 499 S HN 0.273 nan 8.310 nan 0.000 0.501 500 M N 1.745 121.339 119.600 -0.010 0.000 2.213 500 M HA 0.088 4.791 4.480 0.372 0.000 0.263 500 M C 2.545 178.533 176.300 -0.519 0.000 1.062 500 M CA 1.346 56.489 55.300 -0.261 0.000 1.105 500 M CB -1.936 30.554 32.600 -0.183 0.000 1.385 500 M HN 0.577 nan 8.290 nan 0.000 0.417 501 A N -0.863 121.660 122.820 -0.495 0.000 2.121 501 A HA -0.144 4.399 4.320 0.372 0.000 0.218 501 A C 1.615 178.851 177.584 -0.580 0.000 1.154 501 A CA 1.153 52.821 52.037 -0.616 0.000 0.679 501 A CB -0.821 17.895 19.000 -0.473 0.000 0.795 501 A HN 0.549 nan 8.150 nan 0.000 0.458 502 H N -1.464 117.507 119.070 -0.165 0.000 2.586 502 H HA 0.168 4.947 4.556 0.371 0.000 0.273 502 H C 0.363 175.600 175.328 -0.151 0.000 0.997 502 H CA -0.155 55.821 56.048 -0.120 0.000 1.177 502 H CB 0.081 29.808 29.762 -0.060 0.000 1.471 502 H HN 0.360 nan 8.280 nan 0.000 0.538 503 R N 2.854 123.251 120.500 -0.172 0.000 2.288 503 R HA 0.138 4.701 4.340 0.372 0.000 0.330 503 R C -2.515 173.648 176.300 -0.228 0.000 1.069 503 R CA -1.554 54.418 56.100 -0.214 0.000 0.941 503 R CB 0.349 30.435 30.300 -0.356 0.000 0.998 503 R HN -0.008 nan 8.270 nan 0.000 0.452 504 P HA 0.016 nan 4.420 nan 0.000 0.268 504 P C -0.219 176.991 177.300 -0.149 0.000 1.204 504 P CA 0.582 63.606 63.100 -0.126 0.000 0.768 504 P CB 1.218 32.872 31.700 -0.076 0.000 0.842 505 A N 2.186 124.919 122.820 -0.145 0.000 3.737 505 A HA -0.134 4.409 4.320 0.372 0.000 0.260 505 A C 0.967 178.440 177.584 -0.185 0.000 1.021 505 A CA 0.652 52.611 52.037 -0.130 0.000 1.356 505 A CB -2.549 16.400 19.000 -0.086 0.000 1.043 505 A HN 0.816 nan 8.150 nan 0.000 0.877 506 A N 0.378 122.996 122.820 -0.336 0.000 2.548 506 A HA 0.423 4.966 4.320 0.372 0.000 0.247 506 A C 0.434 177.815 177.584 -0.339 0.000 1.067 506 A CA 1.084 52.778 52.037 -0.572 0.000 0.757 506 A CB -0.172 18.172 19.000 -1.094 0.000 0.996 506 A HN 0.521 nan 8.150 nan 0.000 0.504 507 K N 3.434 123.767 120.400 -0.113 0.000 2.244 507 K HA 0.334 4.877 4.320 0.372 0.000 0.263 507 K C -0.905 175.738 176.600 0.073 0.000 1.103 507 K CA 0.052 56.335 56.287 -0.007 0.000 0.966 507 K CB 0.528 33.062 32.500 0.057 0.000 1.429 507 K HN 0.642 nan 8.250 nan 0.000 0.434 508 L N 4.889 126.063 121.223 -0.081 0.000 2.462 508 L HA 0.159 4.722 4.340 0.372 0.000 0.272 508 L C -1.880 175.071 176.870 0.136 0.000 1.166 508 L CA -1.940 52.843 54.840 -0.096 0.000 0.880 508 L CB -0.272 41.572 42.059 -0.358 0.000 1.142 508 L HN 0.277 nan 8.230 nan 0.000 0.473 509 P HA 0.076 nan 4.420 nan 0.000 0.271 509 P C -0.593 176.872 177.300 0.276 0.000 1.218 509 P CA -0.504 62.755 63.100 0.264 0.000 0.780 509 P CB 0.551 32.427 31.700 0.294 0.000 0.901 510 K N 2.073 122.544 120.400 0.118 0.000 2.401 510 K HA 0.221 4.765 4.320 0.372 0.000 0.278 510 K C -0.387 176.108 176.600 -0.174 0.000 1.018 510 K CA -0.004 56.237 56.287 -0.076 0.000 0.981 510 K CB -0.045 32.317 32.500 -0.230 0.000 0.933 510 K HN 0.386 nan 8.250 nan 0.000 0.477 511 I N 5.283 125.700 120.570 -0.255 0.000 2.354 511 I HA 0.287 4.681 4.170 0.372 0.000 0.292 511 I C -0.718 175.166 176.117 -0.389 0.000 0.989 511 I CA -0.674 60.500 61.300 -0.209 0.000 1.188 511 I CB 0.817 38.796 38.000 -0.035 0.000 1.342 511 I HN 0.465 nan 8.210 nan 0.000 0.457 512 F N 4.002 123.959 119.950 0.012 0.000 2.575 512 F HA 0.519 5.268 4.527 0.370 0.000 0.330 512 F C 0.159 175.911 175.800 -0.080 0.000 1.056 512 F CA -0.694 57.314 58.000 0.014 0.000 0.964 512 F CB 1.414 40.456 39.000 0.070 0.000 1.258 512 F HN 0.375 nan 8.300 nan 0.000 0.484 513 H N 1.182 120.147 119.070 -0.176 0.000 2.667 513 H HA 0.645 5.424 4.556 0.372 0.000 0.353 513 H C -1.663 173.464 175.328 -0.335 0.000 1.072 513 H CA -0.649 55.188 56.048 -0.352 0.000 1.214 513 H CB 1.918 31.203 29.762 -0.795 0.000 1.600 513 H HN 0.569 nan 8.280 nan 0.000 0.527 514 V N 2.940 122.491 119.914 -0.605 0.000 2.815 514 V HA 0.548 4.891 4.120 0.372 0.000 0.314 514 V C -0.530 175.099 176.094 -0.776 0.000 1.064 514 V CA -0.945 60.925 62.300 -0.717 0.000 0.952 514 V CB 1.943 33.059 31.823 -1.178 0.000 1.020 514 V HN 0.762 nan 8.190 nan 0.000 0.439 515 N N 1.987 120.282 118.700 -0.676 0.000 2.577 515 N HA 0.416 5.379 4.740 0.372 0.000 0.275 515 N C -0.370 174.885 175.510 -0.425 0.000 1.091 515 N CA -0.711 52.078 53.050 -0.435 0.000 0.843 515 N CB 1.083 39.505 38.487 -0.109 0.000 1.295 515 N HN 0.906 nan 8.380 nan 0.000 0.530 516 W N 1.973 123.023 121.300 -0.417 0.000 3.047 516 W HA 0.200 5.082 4.660 0.370 0.000 0.250 516 W C 0.207 176.326 176.519 -0.668 0.000 1.314 516 W CA -0.338 56.596 57.345 -0.685 0.000 1.540 516 W CB 0.127 28.919 29.460 -1.114 0.000 1.127 516 W HN 0.427 nan 8.180 nan 0.000 0.679 517 F N 0.021 120.049 119.950 0.132 0.000 2.654 517 F HA 0.283 5.033 4.527 0.372 0.000 0.303 517 F C 1.282 177.237 175.800 0.257 0.000 1.099 517 F CA -0.795 57.365 58.000 0.268 0.000 1.270 517 F CB -0.326 38.790 39.000 0.193 0.000 1.024 517 F HN -0.382 nan 8.300 nan 0.000 0.548 518 R N 2.323 122.958 120.500 0.225 0.000 2.522 518 R HA 0.173 4.736 4.340 0.372 0.000 0.284 518 R C -0.340 176.016 176.300 0.093 0.000 1.032 518 R CA 0.328 56.484 56.100 0.093 0.000 1.049 518 R CB 0.475 30.762 30.300 -0.021 0.000 0.956 518 R HN 0.146 nan 8.270 nan 0.000 0.422 519 K N 2.594 122.989 120.400 -0.009 0.000 2.208 519 K HA 0.157 4.700 4.320 0.372 0.000 0.247 519 K C -0.419 176.142 176.600 -0.066 0.000 0.953 519 K CA -0.997 55.240 56.287 -0.084 0.000 0.837 519 K CB 1.326 33.711 32.500 -0.193 0.000 1.131 519 K HN 0.642 nan 8.250 nan 0.000 0.431 520 D N 0.842 121.207 120.400 -0.058 0.000 2.289 520 D HA -0.015 4.848 4.640 0.372 0.000 0.266 520 D C 0.619 176.888 176.300 -0.053 0.000 1.243 520 D CA 0.002 53.976 54.000 -0.044 0.000 1.019 520 D CB 0.406 41.191 40.800 -0.026 0.000 1.126 520 D HN 0.280 nan 8.370 nan 0.000 0.541 521 K N -1.194 119.183 120.400 -0.038 0.000 2.283 521 K HA -0.036 4.507 4.320 0.372 0.000 0.202 521 K C 1.187 177.763 176.600 -0.040 0.000 1.048 521 K CA 0.912 57.178 56.287 -0.035 0.000 0.948 521 K CB -0.287 32.200 32.500 -0.023 0.000 0.742 521 K HN 0.364 nan 8.250 nan 0.000 0.458 522 N N -1.119 117.554 118.700 -0.045 0.000 2.373 522 N HA 0.025 4.988 4.740 0.372 0.000 0.181 522 N C 0.649 176.117 175.510 -0.070 0.000 1.082 522 N CA 0.526 53.548 53.050 -0.046 0.000 0.885 522 N CB 1.208 39.675 38.487 -0.035 0.000 0.977 522 N HN 0.225 nan 8.380 nan 0.000 0.462 523 G N 0.815 109.554 108.800 -0.101 0.000 2.163 523 G HA2 -0.257 3.927 3.960 0.372 0.000 0.213 523 G HA3 -0.257 3.927 3.960 0.372 0.000 0.213 523 G C -0.074 174.675 174.900 -0.251 0.000 0.991 523 G CA -0.430 44.574 45.100 -0.160 0.000 0.653 523 G HN 0.273 nan 8.290 nan 0.000 0.518 524 K N 0.583 120.874 120.400 -0.181 0.000 2.211 524 K HA 0.593 5.136 4.320 0.372 0.000 0.275 524 K C 0.095 176.608 176.600 -0.145 0.000 1.024 524 K CA -0.933 55.256 56.287 -0.163 0.000 0.887 524 K CB 0.266 32.738 32.500 -0.046 0.000 1.084 524 K HN -0.058 nan 8.250 nan 0.000 0.463 525 F N 4.210 124.171 119.950 0.019 0.000 2.623 525 F HA -0.075 4.675 4.527 0.372 0.000 0.383 525 F C 1.366 177.173 175.800 0.011 0.000 1.077 525 F CA 0.312 58.323 58.000 0.018 0.000 1.268 525 F CB 0.179 39.179 39.000 0.000 0.000 1.053 525 F HN 0.508 nan 8.300 nan 0.000 0.571 526 L N 3.239 124.588 121.223 0.211 0.000 2.446 526 L HA -0.007 4.556 4.340 0.372 0.000 0.219 526 L C 0.367 177.370 176.870 0.222 0.000 1.116 526 L CA 0.366 55.296 54.840 0.150 0.000 0.844 526 L CB 0.058 42.173 42.059 0.092 0.000 0.970 526 L HN 0.590 nan 8.230 nan 0.000 0.457 527 W N 1.836 123.124 121.300 -0.019 0.000 2.532 527 W HA 0.262 5.145 4.660 0.371 0.000 0.321 527 W C -1.866 174.548 176.519 -0.174 0.000 1.037 527 W CA -1.815 55.471 57.345 -0.100 0.000 1.220 527 W CB 1.975 31.363 29.460 -0.120 0.000 1.361 527 W HN -0.149 nan 8.180 nan 0.000 0.468 528 P HA -0.046 nan 4.420 nan 0.000 0.216 528 P C 0.958 177.776 177.300 -0.803 0.000 1.150 528 P CA 2.180 64.902 63.100 -0.629 0.000 0.837 528 P CB 0.461 31.797 31.700 -0.607 0.000 0.786 529 G N -0.951 107.165 108.800 -1.140 0.000 2.553 529 G HA2 -0.218 3.965 3.960 0.372 0.000 0.242 529 G HA3 -0.218 3.965 3.960 0.372 0.000 0.242 529 G C 0.061 174.544 174.900 -0.695 0.000 1.277 529 G CA -0.196 44.358 45.100 -0.909 0.000 0.910 529 G HN 0.156 nan 8.290 nan 0.000 0.576 530 F N -1.999 117.667 119.950 -0.473 0.000 2.192 530 F HA -0.275 4.474 4.527 0.371 0.000 0.317 530 F C 2.656 178.263 175.800 -0.321 0.000 1.454 530 F CA 2.658 60.447 58.000 -0.351 0.000 0.932 530 F CB -1.791 37.048 39.000 -0.268 0.000 4.108 530 F HN 1.740 nan 8.300 nan 0.000 0.138 531 G N -0.238 108.565 108.800 0.005 0.000 2.470 531 G HA2 -0.128 4.056 3.960 0.372 0.000 0.220 531 G HA3 -0.128 4.056 3.960 0.372 0.000 0.220 531 G C 1.132 175.953 174.900 -0.131 0.000 1.121 531 G CA 1.107 46.161 45.100 -0.077 0.000 0.766 531 G HN 0.555 nan 8.290 nan 0.000 0.553 532 E N 1.313 121.398 120.200 -0.191 0.000 2.338 532 E HA -0.063 4.511 4.350 0.372 0.000 0.197 532 E C 1.855 178.414 176.600 -0.068 0.000 1.007 532 E CA 0.251 56.513 56.400 -0.230 0.000 0.849 532 E CB -0.258 29.137 29.700 -0.509 0.000 0.774 532 E HN 0.323 nan 8.360 nan 0.000 0.506 533 N N 1.012 119.614 118.700 -0.163 0.000 2.443 533 N HA -0.109 4.854 4.740 0.372 0.000 0.184 533 N C 1.699 177.142 175.510 -0.111 0.000 1.037 533 N CA 1.055 53.973 53.050 -0.220 0.000 0.896 533 N CB -0.279 37.724 38.487 -0.807 0.000 0.959 533 N HN 0.205 nan 8.380 nan 0.000 0.442 534 S N 0.616 116.241 115.700 -0.124 0.000 2.442 534 S HA -0.079 4.614 4.470 0.372 0.000 0.236 534 S C 1.812 176.256 174.600 -0.261 0.000 1.007 534 S CA 0.558 58.647 58.200 -0.185 0.000 0.965 534 S CB -0.132 62.945 63.200 -0.206 0.000 0.773 534 S HN 0.276 nan 8.310 nan 0.000 0.504 535 R N 0.461 120.896 120.500 -0.108 0.000 2.092 535 R HA 0.098 4.661 4.340 0.372 0.000 0.231 535 R C 2.233 178.538 176.300 0.009 0.000 1.119 535 R CA 1.223 57.293 56.100 -0.051 0.000 0.970 535 R CB -0.607 29.777 30.300 0.141 0.000 0.864 535 R HN 0.341 nan 8.270 nan 0.000 0.440 536 V N 1.372 121.320 119.914 0.058 0.000 2.379 536 V HA -0.173 4.170 4.120 0.372 0.000 0.245 536 V C 2.242 178.387 176.094 0.084 0.000 1.044 536 V CA 1.480 63.831 62.300 0.085 0.000 1.036 536 V CB -0.351 31.562 31.823 0.152 0.000 0.664 536 V HN 0.271 nan 8.190 nan 0.000 0.453 537 L N 0.033 121.264 121.223 0.012 0.000 2.042 537 L HA -0.238 4.325 4.340 0.372 0.000 0.210 537 L C 2.596 179.429 176.870 -0.062 0.000 1.076 537 L CA 2.150 56.977 54.840 -0.021 0.000 0.749 537 L CB -0.637 41.411 42.059 -0.018 0.000 0.893 537 L HN 0.482 nan 8.230 nan 0.000 0.432 538 E N -0.153 119.876 120.200 -0.286 0.000 2.058 538 E HA -0.305 4.268 4.350 0.372 0.000 0.194 538 E C 2.125 178.766 176.600 0.069 0.000 0.997 538 E CA 1.808 57.990 56.400 -0.364 0.000 0.801 538 E CB -0.295 29.015 29.700 -0.650 0.000 0.746 538 E HN 0.472 nan 8.360 nan 0.000 0.450 539 W N 1.013 122.269 121.300 -0.073 0.000 2.335 539 W HA -0.183 4.699 4.660 0.371 0.000 0.311 539 W C 2.156 178.678 176.519 0.004 0.000 1.213 539 W CA 2.033 59.373 57.345 -0.008 0.000 1.274 539 W CB -0.233 29.211 29.460 -0.027 0.000 1.148 539 W HN 0.081 nan 8.180 nan 0.000 0.498 540 M N -0.947 118.596 119.600 -0.094 0.000 2.080 540 M HA -0.208 4.495 4.480 0.372 0.000 0.260 540 M C 2.175 178.412 176.300 -0.105 0.000 1.068 540 M CA 1.946 56.951 55.300 -0.492 0.000 1.109 540 M CB -1.131 31.006 32.600 -0.771 0.000 1.342 540 M HN 0.048 nan 8.290 nan 0.000 0.405 541 F N 1.025 120.932 119.950 -0.071 0.000 2.065 541 F HA -0.156 4.594 4.527 0.372 0.000 0.298 541 F C 2.300 178.120 175.800 0.032 0.000 1.112 541 F CA 1.992 60.033 58.000 0.068 0.000 1.212 541 F CB -0.947 38.202 39.000 0.247 0.000 0.975 541 F HN 0.102 nan 8.300 nan 0.000 0.476 542 G N 0.006 108.991 108.800 0.308 0.000 2.422 542 G HA2 -0.223 3.960 3.960 0.372 0.000 0.218 542 G HA3 -0.223 3.960 3.960 0.372 0.000 0.218 542 G C 1.859 176.732 174.900 -0.046 0.000 1.146 542 G CA 0.479 45.667 45.100 0.146 0.000 0.769 542 G HN 0.161 nan 8.290 nan 0.000 0.547 543 R N 0.270 120.641 120.500 -0.215 0.000 2.081 543 R HA 0.065 4.628 4.340 0.372 0.000 0.235 543 R C 2.613 178.866 176.300 -0.078 0.000 1.131 543 R CA 0.697 56.650 56.100 -0.245 0.000 0.960 543 R CB -0.851 29.196 30.300 -0.422 0.000 0.856 543 R HN 0.466 nan 8.270 nan 0.000 0.436 544 I N 0.626 121.195 120.570 -0.001 0.000 2.264 544 I HA -0.248 4.145 4.170 0.372 0.000 0.248 544 I C 2.032 178.119 176.117 -0.050 0.000 1.111 544 I CA 1.259 62.549 61.300 -0.016 0.000 1.382 544 I CB -0.251 37.723 38.000 -0.044 0.000 1.060 544 I HN 0.110 nan 8.210 nan 0.000 0.418 545 E N 0.812 120.987 120.200 -0.042 0.000 2.409 545 E HA -0.071 4.502 4.350 0.372 0.000 0.198 545 E C 1.415 178.009 176.600 -0.010 0.000 1.024 545 E CA 0.860 57.255 56.400 -0.008 0.000 0.861 545 E CB -0.082 29.661 29.700 0.071 0.000 0.788 545 E HN 0.494 nan 8.360 nan 0.000 0.521 546 G N 0.788 109.567 108.800 -0.035 0.000 2.137 546 G HA2 -0.320 3.863 3.960 0.372 0.000 0.237 546 G HA3 -0.320 3.863 3.960 0.372 0.000 0.237 546 G C -0.239 174.637 174.900 -0.041 0.000 1.002 546 G CA 0.262 45.336 45.100 -0.044 0.000 0.702 546 G HN 0.343 nan 8.290 nan 0.000 0.515 547 E N -0.045 120.130 120.200 -0.042 0.000 2.383 547 E HA 0.301 4.875 4.350 0.372 0.000 0.264 547 E C -0.044 176.531 176.600 -0.042 0.000 1.050 547 E CA -0.254 56.131 56.400 -0.024 0.000 0.896 547 E CB 0.535 30.233 29.700 -0.003 0.000 0.982 547 E HN 0.161 nan 8.360 nan 0.000 0.424 548 D N 1.369 121.765 120.400 -0.007 0.000 2.713 548 D HA 0.030 4.894 4.640 0.372 0.000 0.229 548 D C -0.122 176.206 176.300 0.047 0.000 1.136 548 D CA 0.026 54.028 54.000 0.004 0.000 1.010 548 D CB -0.241 40.568 40.800 0.014 0.000 1.084 548 D HN 0.277 nan 8.370 nan 0.000 0.495 549 S N -0.308 115.431 115.700 0.066 0.000 2.650 549 S HA 0.553 5.246 4.470 0.372 0.000 0.240 549 S C 0.463 175.291 174.600 0.379 0.000 1.007 549 S CA -0.607 57.714 58.200 0.201 0.000 0.984 549 S CB 0.704 64.034 63.200 0.217 0.000 0.910 549 S HN 0.268 nan 8.310 nan 0.000 0.509 550 A N 1.510 124.481 122.820 0.252 0.000 2.355 550 A HA 0.791 5.335 4.320 0.372 0.000 0.324 550 A C -0.536 177.212 177.584 0.274 0.000 1.117 550 A CA -0.803 51.452 52.037 0.363 0.000 0.785 550 A CB 1.469 20.614 19.000 0.241 0.000 1.254 550 A HN 0.356 nan 8.150 nan 0.000 0.453 551 K N 2.466 123.053 120.400 0.312 0.000 2.323 551 K HA 0.520 5.063 4.320 0.372 0.000 0.259 551 K C -1.197 175.579 176.600 0.294 0.000 0.947 551 K CA -0.558 55.870 56.287 0.234 0.000 0.819 551 K CB 1.155 33.710 32.500 0.092 0.000 1.109 551 K HN 0.733 nan 8.250 nan 0.000 0.429 552 L N 4.511 125.874 121.223 0.233 0.000 2.455 552 L HA 0.151 4.714 4.340 0.372 0.000 0.272 552 L C 0.081 176.905 176.870 -0.077 0.000 1.174 552 L CA 0.550 55.381 54.840 -0.015 0.000 0.869 552 L CB 0.802 42.841 42.059 -0.035 0.000 1.130 552 L HN 0.949 nan 8.230 nan 0.000 0.474 553 T N 0.756 115.210 114.554 -0.166 0.000 2.887 553 T HA 0.456 5.029 4.350 0.372 0.000 0.292 553 T C -2.137 172.409 174.700 -0.257 0.000 1.087 553 T CA -1.572 60.423 62.100 -0.176 0.000 1.009 553 T CB 1.793 70.563 68.868 -0.163 0.000 1.203 553 T HN 0.276 nan 8.240 nan 0.000 0.518 554 P HA 0.038 nan 4.420 nan 0.000 0.221 554 P C 1.316 178.375 177.300 -0.401 0.000 1.145 554 P CA 0.859 63.777 63.100 -0.303 0.000 0.795 554 P CB -0.247 31.286 31.700 -0.278 0.000 0.775 555 I N -6.568 113.695 120.570 -0.511 0.000 3.968 555 I HA 0.497 4.891 4.170 0.372 0.000 0.328 555 I C 0.786 176.732 176.117 -0.285 0.000 1.290 555 I CA 0.000 60.934 61.300 -0.610 0.000 1.163 555 I CB 0.284 37.537 38.000 -1.245 0.000 1.024 555 I HN -0.072 nan 8.210 nan 0.000 0.413 556 G N 0.488 109.165 108.800 -0.205 0.000 2.346 556 G HA2 0.043 4.226 3.960 0.372 0.000 0.294 556 G HA3 0.043 4.226 3.960 0.372 0.000 0.294 556 G C -1.611 173.264 174.900 -0.041 0.000 1.294 556 G CA -0.970 44.136 45.100 0.011 0.000 0.962 556 G HN 0.131 nan 8.290 nan 0.000 0.508 557 Y N 0.083 120.545 120.300 0.271 0.000 2.335 557 Y HA 0.473 5.246 4.550 0.371 0.000 0.331 557 Y C 1.306 177.431 175.900 0.375 0.000 1.094 557 Y CA 0.145 58.418 58.100 0.288 0.000 1.253 557 Y CB 1.464 40.121 38.460 0.328 0.000 1.203 557 Y HN 0.666 nan 8.280 nan 0.000 0.508 558 V N 1.061 121.190 119.914 0.357 0.000 3.096 558 V HA 0.692 5.036 4.120 0.372 0.000 0.319 558 V C -2.849 173.183 176.094 -0.104 0.000 1.103 558 V CA -3.559 58.791 62.300 0.082 0.000 1.016 558 V CB 1.663 33.482 31.823 -0.005 0.000 1.090 558 V HN 0.453 nan 8.190 nan 0.000 0.449 559 P HA 0.186 nan 4.420 nan 0.000 0.265 559 P C -0.398 176.694 177.300 -0.347 0.000 1.193 559 P CA 0.050 62.731 63.100 -0.699 0.000 0.765 559 P CB 0.227 31.166 31.700 -1.269 0.000 0.823 560 K N 1.885 122.253 120.400 -0.054 0.000 2.344 560 K HA 0.030 4.573 4.320 0.372 0.000 0.260 560 K C 0.612 177.137 176.600 -0.126 0.000 0.988 560 K CA -0.068 56.192 56.287 -0.046 0.000 0.909 560 K CB 0.199 32.729 32.500 0.049 0.000 0.968 560 K HN 0.434 nan 8.250 nan 0.000 0.505 561 E N 2.058 122.207 120.200 -0.085 0.000 2.376 561 E HA -0.072 4.501 4.350 0.372 0.000 0.266 561 E C -0.207 176.374 176.600 -0.031 0.000 1.009 561 E CA 0.587 56.943 56.400 -0.073 0.000 0.902 561 E CB 0.364 30.041 29.700 -0.039 0.000 0.972 561 E HN 0.552 nan 8.360 nan 0.000 0.439 562 D N 1.175 121.558 120.400 -0.028 0.000 2.792 562 D HA -0.259 4.605 4.640 0.372 0.000 0.192 562 D C 0.967 177.282 176.300 0.025 0.000 1.007 562 D CA 1.306 55.310 54.000 0.007 0.000 1.020 562 D CB -1.094 39.717 40.800 0.019 0.000 1.089 562 D HN 0.499 nan 8.370 nan 0.000 0.438 563 A N -0.002 122.827 122.820 0.015 0.000 1.930 563 A HA 0.044 4.587 4.320 0.372 0.000 0.217 563 A C 1.162 178.808 177.584 0.102 0.000 1.175 563 A CA 0.687 52.778 52.037 0.091 0.000 0.627 563 A CB 0.015 19.105 19.000 0.150 0.000 0.815 563 A HN 0.193 nan 8.150 nan 0.000 0.443 564 L N 1.141 122.363 121.223 -0.003 0.000 2.360 564 L HA 0.199 4.762 4.340 0.372 0.000 0.276 564 L C 0.186 177.095 176.870 0.065 0.000 1.121 564 L CA -0.329 54.523 54.840 0.019 0.000 0.845 564 L CB 0.270 42.298 42.059 -0.052 0.000 1.143 564 L HN 0.294 nan 8.230 nan 0.000 0.452 565 N N 4.915 123.662 118.700 0.078 0.000 2.406 565 N HA 0.041 5.004 4.740 0.372 0.000 0.265 565 N C 0.096 175.655 175.510 0.082 0.000 1.203 565 N CA 0.319 53.408 53.050 0.065 0.000 0.945 565 N CB 0.339 38.849 38.487 0.039 0.000 1.165 565 N HN 0.621 nan 8.380 nan 0.000 0.485 566 L N 2.576 123.845 121.223 0.077 0.000 2.857 566 L HA 0.239 4.802 4.340 0.372 0.000 0.249 566 L C 0.560 177.450 176.870 0.034 0.000 1.172 566 L CA -0.178 54.711 54.840 0.082 0.000 0.980 566 L CB 0.073 42.197 42.059 0.107 0.000 1.299 566 L HN 0.209 nan 8.230 nan 0.000 0.535 567 K N 0.846 121.261 120.400 0.025 0.000 2.368 567 K HA 0.368 4.911 4.320 0.372 0.000 0.282 567 K C 1.144 177.739 176.600 -0.009 0.000 1.035 567 K CA 0.677 56.970 56.287 0.011 0.000 0.973 567 K CB 0.803 33.314 32.500 0.018 0.000 0.957 567 K HN 0.204 nan 8.250 nan 0.000 0.474 568 G N 2.000 110.790 108.800 -0.016 0.000 2.241 568 G HA2 -0.258 3.925 3.960 0.372 0.000 0.244 568 G HA3 -0.258 3.925 3.960 0.372 0.000 0.244 568 G C 0.179 175.047 174.900 -0.053 0.000 0.998 568 G CA -0.295 44.786 45.100 -0.032 0.000 0.621 568 G HN 0.433 nan 8.290 nan 0.000 0.519 569 L N 0.589 121.777 121.223 -0.059 0.000 2.468 569 L HA 0.637 5.200 4.340 0.372 0.000 0.254 569 L C 1.846 178.687 176.870 -0.048 0.000 1.171 569 L CA -0.244 54.546 54.840 -0.083 0.000 0.809 569 L CB 0.490 42.485 42.059 -0.107 0.000 1.155 569 L HN 0.232 nan 8.230 nan 0.000 0.473 570 G N -0.737 108.033 108.800 -0.050 0.000 3.022 570 G HA2 -0.034 4.149 3.960 0.372 0.000 0.157 570 G HA3 -0.034 4.149 3.960 0.372 0.000 0.157 570 G C -0.642 174.254 174.900 -0.007 0.000 1.691 570 G CA -0.087 44.998 45.100 -0.026 0.000 1.079 570 G HN 0.598 nan 8.290 nan 0.000 0.549 571 D N 0.166 120.566 120.400 0.001 0.000 2.524 571 D HA 0.274 5.138 4.640 0.372 0.000 0.222 571 D C 0.052 176.369 176.300 0.028 0.000 1.142 571 D CA -0.371 53.639 54.000 0.017 0.000 0.973 571 D CB 0.348 41.157 40.800 0.016 0.000 1.025 571 D HN 0.083 nan 8.370 nan 0.000 0.519 572 V N 4.016 123.957 119.914 0.045 0.000 2.572 572 V HA 0.090 4.434 4.120 0.372 0.000 0.291 572 V C 0.417 176.569 176.094 0.096 0.000 1.039 572 V CA -0.479 61.869 62.300 0.080 0.000 1.055 572 V CB 0.869 32.773 31.823 0.136 0.000 0.969 572 V HN 0.416 nan 8.190 nan 0.000 0.482 573 N N 5.708 124.461 118.700 0.090 0.000 2.819 573 N HA 0.069 5.032 4.740 0.372 0.000 0.284 573 N C 0.807 176.379 175.510 0.104 0.000 1.196 573 N CA 0.217 53.314 53.050 0.078 0.000 1.114 573 N CB 0.569 39.088 38.487 0.054 0.000 1.437 573 N HN 0.566 nan 8.380 nan 0.000 0.518 574 V N 1.668 121.662 119.914 0.133 0.000 2.594 574 V HA -0.156 4.187 4.120 0.372 0.000 0.253 574 V C 1.988 178.199 176.094 0.195 0.000 1.069 574 V CA 1.306 63.730 62.300 0.206 0.000 1.082 574 V CB -0.268 31.668 31.823 0.187 0.000 0.680 574 V HN 0.517 nan 8.190 nan 0.000 0.469 575 E N 0.516 120.785 120.200 0.114 0.000 2.047 575 E HA -0.197 4.377 4.350 0.372 0.000 0.191 575 E C 2.158 178.801 176.600 0.071 0.000 0.987 575 E CA 1.241 57.695 56.400 0.089 0.000 0.799 575 E CB -0.161 29.573 29.700 0.056 0.000 0.752 575 E HN 0.702 nan 8.360 nan 0.000 0.449 576 E N 0.592 120.818 120.200 0.044 0.000 2.158 576 E HA -0.009 4.564 4.350 0.372 0.000 0.191 576 E C 2.296 178.878 176.600 -0.031 0.000 0.982 576 E CA 0.079 56.483 56.400 0.008 0.000 0.823 576 E CB 0.045 29.745 29.700 0.001 0.000 0.766 576 E HN 0.135 nan 8.360 nan 0.000 0.468 577 L N -0.348 120.851 121.223 -0.040 0.000 2.093 577 L HA -0.125 4.438 4.340 0.372 0.000 0.208 577 L C 1.344 177.968 176.870 -0.410 0.000 1.085 577 L CA 1.116 55.826 54.840 -0.216 0.000 0.755 577 L CB 0.056 41.972 42.059 -0.238 0.000 0.904 577 L HN 0.139 nan 8.230 nan 0.000 0.435 578 F N -0.774 119.154 119.950 -0.037 0.000 2.653 578 F HA 0.260 5.010 4.527 0.372 0.000 0.304 578 F C 1.432 177.214 175.800 -0.029 0.000 1.092 578 F CA -0.505 57.467 58.000 -0.046 0.000 1.279 578 F CB -0.120 38.837 39.000 -0.072 0.000 1.044 578 F HN -0.131 nan 8.300 nan 0.000 0.564 579 G N 1.922 110.775 108.800 0.088 0.000 2.365 579 G HA2 0.354 4.537 3.960 0.372 0.000 0.249 579 G HA3 0.354 4.537 3.960 0.372 0.000 0.249 579 G C -0.522 174.415 174.900 0.061 0.000 1.288 579 G CA -0.192 44.945 45.100 0.061 0.000 0.887 579 G HN 0.347 nan 8.290 nan 0.000 0.524 580 I N 0.955 121.569 120.570 0.073 0.000 2.447 580 I HA 0.659 5.052 4.170 0.372 0.000 0.287 580 I C -0.264 175.949 176.117 0.160 0.000 1.023 580 I CA -0.741 60.637 61.300 0.130 0.000 1.083 580 I CB 2.302 40.290 38.000 -0.020 0.000 1.245 580 I HN 0.395 nan 8.210 nan 0.000 0.434 581 S N 5.543 121.414 115.700 0.285 0.000 2.462 581 S HA 0.312 5.006 4.470 0.372 0.000 0.294 581 S C 0.921 175.724 174.600 0.338 0.000 1.144 581 S CA -0.604 57.742 58.200 0.243 0.000 1.088 581 S CB 1.577 64.894 63.200 0.195 0.000 1.009 581 S HN 0.939 nan 8.310 nan 0.000 0.484 582 K N 3.034 123.556 120.400 0.203 0.000 2.032 582 K HA -0.156 4.388 4.320 0.372 0.000 0.209 582 K C 1.366 178.077 176.600 0.185 0.000 1.048 582 K CA 2.009 58.403 56.287 0.178 0.000 0.927 582 K CB -0.200 32.357 32.500 0.095 0.000 0.712 582 K HN 0.688 nan 8.250 nan 0.000 0.441 583 E N 0.163 120.452 120.200 0.150 0.000 2.058 583 E HA -0.200 4.373 4.350 0.372 0.000 0.194 583 E C 1.632 178.297 176.600 0.108 0.000 0.997 583 E CA 1.605 58.069 56.400 0.108 0.000 0.801 583 E CB -0.384 29.370 29.700 0.089 0.000 0.746 583 E HN 0.386 nan 8.360 nan 0.000 0.450 584 F N -1.050 118.907 119.950 0.012 0.000 2.134 584 F HA -0.157 4.592 4.527 0.371 0.000 0.299 584 F C 1.593 177.279 175.800 -0.189 0.000 1.097 584 F CA 1.420 59.352 58.000 -0.113 0.000 1.264 584 F CB -0.186 38.715 39.000 -0.166 0.000 1.001 584 F HN 0.041 nan 8.300 nan 0.000 0.479 585 W N 1.012 122.384 121.300 0.120 0.000 2.518 585 W HA 0.013 4.896 4.660 0.371 0.000 0.273 585 W C 2.340 178.825 176.519 -0.057 0.000 1.247 585 W CA 1.009 58.369 57.345 0.024 0.000 1.288 585 W CB -0.459 29.061 29.460 0.099 0.000 1.107 585 W HN 0.024 nan 8.180 nan 0.000 0.586 586 E N 0.579 120.859 120.200 0.133 0.000 2.058 586 E HA -0.245 4.328 4.350 0.372 0.000 0.194 586 E C 1.952 178.530 176.600 -0.037 0.000 0.997 586 E CA 1.511 57.940 56.400 0.049 0.000 0.801 586 E CB -0.183 29.538 29.700 0.036 0.000 0.746 586 E HN 0.290 nan 8.360 nan 0.000 0.450 587 K N 0.383 120.700 120.400 -0.138 0.000 2.057 587 K HA -0.168 4.375 4.320 0.372 0.000 0.206 587 K C 2.178 178.609 176.600 -0.282 0.000 1.050 587 K CA 1.085 57.245 56.287 -0.211 0.000 0.935 587 K CB -0.044 32.291 32.500 -0.275 0.000 0.715 587 K HN -0.032 nan 8.250 nan 0.000 0.439 588 E N 1.184 121.107 120.200 -0.462 0.000 2.038 588 E HA -0.168 4.405 4.350 0.372 0.000 0.195 588 E C 1.841 178.367 176.600 -0.124 0.000 1.000 588 E CA 1.098 57.215 56.400 -0.472 0.000 0.803 588 E CB -0.345 28.864 29.700 -0.819 0.000 0.750 588 E HN 0.014 nan 8.360 nan 0.000 0.448 589 V N 0.359 120.290 119.914 0.029 0.000 2.427 589 V HA -0.217 4.127 4.120 0.372 0.000 0.248 589 V C 2.239 178.384 176.094 0.086 0.000 1.051 589 V CA 2.360 64.745 62.300 0.141 0.000 1.048 589 V CB -0.352 31.584 31.823 0.188 0.000 0.666 589 V HN 0.393 nan 8.190 nan 0.000 0.456 590 E N 1.146 121.362 120.200 0.027 0.000 2.051 590 E HA -0.279 4.295 4.350 0.372 0.000 0.192 590 E C 1.994 178.612 176.600 0.030 0.000 0.991 590 E CA 2.044 58.455 56.400 0.019 0.000 0.799 590 E CB -0.340 29.354 29.700 -0.010 0.000 0.748 590 E HN 0.843 nan 8.360 nan 0.000 0.449 591 E N 0.325 120.531 120.200 0.010 0.000 2.152 591 E HA -0.096 4.477 4.350 0.372 0.000 0.192 591 E C 1.984 178.667 176.600 0.137 0.000 0.983 591 E CA 1.279 57.709 56.400 0.050 0.000 0.818 591 E CB -0.618 29.087 29.700 0.008 0.000 0.758 591 E HN 0.490 nan 8.360 nan 0.000 0.467 592 I N 1.221 121.880 120.570 0.148 0.000 2.179 592 I HA -0.243 4.150 4.170 0.372 0.000 0.242 592 I C 2.206 178.445 176.117 0.202 0.000 1.088 592 I CA 1.636 63.070 61.300 0.224 0.000 1.357 592 I CB -0.449 37.689 38.000 0.230 0.000 1.051 592 I HN 0.180 nan 8.210 nan 0.000 0.409 593 D N 1.257 121.752 120.400 0.158 0.000 2.092 593 D HA -0.209 4.655 4.640 0.372 0.000 0.193 593 D C 2.143 178.488 176.300 0.076 0.000 0.994 593 D CA 1.538 55.607 54.000 0.115 0.000 0.828 593 D CB 0.022 40.869 40.800 0.079 0.000 0.963 593 D HN 0.048 nan 8.370 nan 0.000 0.450 594 K N -0.503 119.938 120.400 0.068 0.000 2.057 594 K HA -0.181 4.362 4.320 0.372 0.000 0.207 594 K C 2.293 178.910 176.600 0.027 0.000 1.049 594 K CA 0.842 57.153 56.287 0.040 0.000 0.931 594 K CB -0.815 31.709 32.500 0.039 0.000 0.714 594 K HN 0.372 nan 8.250 nan 0.000 0.440 595 Y N 1.970 122.217 120.300 -0.089 0.000 2.114 595 Y HA -0.201 4.570 4.550 0.369 0.000 0.284 595 Y C 2.108 177.922 175.900 -0.144 0.000 1.143 595 Y CA 1.470 59.449 58.100 -0.202 0.000 1.135 595 Y CB -0.457 37.673 38.460 -0.549 0.000 0.980 595 Y HN -0.086 nan 8.280 nan 0.000 0.499 596 L N 0.304 121.489 121.223 -0.063 0.000 2.042 596 L HA -0.232 4.331 4.340 0.372 0.000 0.210 596 L C 2.633 179.435 176.870 -0.114 0.000 1.076 596 L CA 2.007 56.799 54.840 -0.080 0.000 0.749 596 L CB -0.726 41.392 42.059 0.098 0.000 0.893 596 L HN 0.383 nan 8.230 nan 0.000 0.432 597 E N 0.422 120.581 120.200 -0.068 0.000 2.051 597 E HA -0.299 4.274 4.350 0.372 0.000 0.192 597 E C 1.743 178.284 176.600 -0.099 0.000 0.991 597 E CA 1.906 58.268 56.400 -0.063 0.000 0.799 597 E CB 0.037 29.717 29.700 -0.033 0.000 0.748 597 E HN 0.434 nan 8.360 nan 0.000 0.449 598 D N -0.259 120.062 120.400 -0.132 0.000 2.077 598 D HA -0.179 4.685 4.640 0.372 0.000 0.196 598 D C 2.056 178.239 176.300 -0.194 0.000 0.986 598 D CA 1.410 55.325 54.000 -0.143 0.000 0.829 598 D CB -0.016 40.703 40.800 -0.136 0.000 0.983 598 D HN 0.099 nan 8.370 nan 0.000 0.453 599 Q N -0.514 119.082 119.800 -0.339 0.000 2.245 599 Q HA 0.032 4.596 4.340 0.372 0.000 0.201 599 Q C 2.221 178.096 176.000 -0.209 0.000 0.955 599 Q CA 0.628 56.219 55.803 -0.352 0.000 0.870 599 Q CB 0.510 28.825 28.738 -0.704 0.000 0.945 599 Q HN 0.338 nan 8.270 nan 0.000 0.461 600 V N 0.107 119.915 119.914 -0.177 0.000 2.922 600 V HA 0.019 4.362 4.120 0.372 0.000 0.242 600 V C 1.166 177.204 176.094 -0.094 0.000 1.094 600 V CA 0.604 62.842 62.300 -0.103 0.000 1.106 600 V CB -0.368 31.401 31.823 -0.090 0.000 0.799 600 V HN 0.274 nan 8.190 nan 0.000 0.474 601 N N 1.161 119.807 118.700 -0.090 0.000 1.241 601 N HA -0.387 4.576 4.740 0.372 0.000 0.135 601 N C 1.234 176.713 175.510 -0.052 0.000 0.723 601 N CA 2.550 55.559 53.050 -0.068 0.000 0.950 601 N CB -1.505 36.940 38.487 -0.070 0.000 1.215 601 N HN 0.412 nan 8.380 nan 0.000 0.520 602 A N -0.517 122.275 122.820 -0.048 0.000 2.125 602 A HA -0.073 4.470 4.320 0.372 0.000 0.219 602 A C 1.174 178.738 177.584 -0.034 0.000 1.156 602 A CA 2.072 54.088 52.037 -0.035 0.000 0.671 602 A CB -0.367 18.612 19.000 -0.035 0.000 0.794 602 A HN 0.592 nan 8.150 nan 0.000 0.459 603 D N -0.875 119.495 120.400 -0.050 0.000 2.340 603 D HA 0.137 5.001 4.640 0.372 0.000 0.217 603 D C -0.084 176.174 176.300 -0.071 0.000 1.081 603 D CA -0.130 53.837 54.000 -0.055 0.000 0.842 603 D CB 0.111 40.869 40.800 -0.069 0.000 0.934 603 D HN 0.318 nan 8.370 nan 0.000 0.511 604 L N 2.494 123.681 121.223 -0.060 0.000 2.418 604 L HA 0.244 4.807 4.340 0.372 0.000 0.274 604 L C -2.312 174.553 176.870 -0.008 0.000 1.135 604 L CA -1.321 53.484 54.840 -0.059 0.000 0.870 604 L CB 0.433 42.469 42.059 -0.038 0.000 1.154 604 L HN -0.265 nan 8.230 nan 0.000 0.462 605 P HA -0.012 nan 4.420 nan 0.000 0.269 605 P C 0.013 177.386 177.300 0.121 0.000 1.209 605 P CA 0.060 63.204 63.100 0.073 0.000 0.776 605 P CB 0.305 32.052 31.700 0.077 0.000 0.876 606 Y N 2.235 122.551 120.300 0.027 0.000 2.151 606 Y HA -0.294 4.479 4.550 0.371 0.000 0.284 606 Y C 1.888 177.815 175.900 0.045 0.000 1.166 606 Y CA 1.956 60.073 58.100 0.029 0.000 1.163 606 Y CB -0.187 38.289 38.460 0.026 0.000 0.974 606 Y HN 0.453 nan 8.280 nan 0.000 0.511 607 E N -0.554 119.794 120.200 0.246 0.000 2.204 607 E HA -0.179 4.395 4.350 0.372 0.000 0.194 607 E C 1.969 178.628 176.600 0.098 0.000 0.989 607 E CA 1.085 57.591 56.400 0.176 0.000 0.824 607 E CB -0.055 29.781 29.700 0.226 0.000 0.756 607 E HN 0.437 nan 8.360 nan 0.000 0.477 608 I N 1.123 121.758 120.570 0.107 0.000 2.286 608 I HA -0.172 4.221 4.170 0.372 0.000 0.245 608 I C 2.131 178.295 176.117 0.079 0.000 1.104 608 I CA 1.276 62.664 61.300 0.147 0.000 1.397 608 I CB -1.072 37.022 38.000 0.156 0.000 1.072 608 I HN 0.127 nan 8.210 nan 0.000 0.417 609 E N 0.613 120.810 120.200 -0.004 0.000 2.085 609 E HA -0.263 4.310 4.350 0.372 0.000 0.194 609 E C 2.371 178.880 176.600 -0.153 0.000 0.994 609 E CA 1.289 57.642 56.400 -0.079 0.000 0.801 609 E CB -0.097 29.515 29.700 -0.146 0.000 0.743 609 E HN 0.309 nan 8.360 nan 0.000 0.453 610 R N 0.673 121.051 120.500 -0.203 0.000 2.081 610 R HA -0.161 4.403 4.340 0.372 0.000 0.235 610 R C 2.007 178.205 176.300 -0.171 0.000 1.131 610 R CA 1.292 57.273 56.100 -0.198 0.000 0.960 610 R CB 0.107 30.311 30.300 -0.160 0.000 0.856 610 R HN 0.042 nan 8.270 nan 0.000 0.436 611 E N 0.733 120.830 120.200 -0.171 0.000 2.110 611 E HA -0.200 4.374 4.350 0.372 0.000 0.193 611 E C 1.925 178.175 176.600 -0.584 0.000 0.988 611 E CA 0.820 57.025 56.400 -0.325 0.000 0.804 611 E CB -0.280 29.259 29.700 -0.269 0.000 0.745 611 E HN 0.261 nan 8.360 nan 0.000 0.458 612 L N 1.282 122.224 121.223 -0.468 0.000 2.017 612 L HA -0.152 4.411 4.340 0.372 0.000 0.208 612 L C 2.318 179.076 176.870 -0.187 0.000 1.073 612 L CA 1.679 56.330 54.840 -0.314 0.000 0.745 612 L CB -0.220 41.838 42.059 -0.002 0.000 0.894 612 L HN -0.058 nan 8.230 nan 0.000 0.432 613 R N -0.514 119.893 120.500 -0.155 0.000 2.083 613 R HA -0.174 4.390 4.340 0.372 0.000 0.237 613 R C 2.262 178.483 176.300 -0.132 0.000 1.137 613 R CA 1.462 57.490 56.100 -0.120 0.000 0.951 613 R CB -0.836 29.391 30.300 -0.121 0.000 0.851 613 R HN 0.542 nan 8.270 nan 0.000 0.434 614 A N 1.333 124.049 122.820 -0.173 0.000 1.883 614 A HA -0.185 4.358 4.320 0.372 0.000 0.217 614 A C 2.109 179.579 177.584 -0.190 0.000 1.186 614 A CA 1.268 53.199 52.037 -0.176 0.000 0.624 614 A CB -0.544 18.335 19.000 -0.203 0.000 0.822 614 A HN 0.243 nan 8.150 nan 0.000 0.444 615 L N -0.145 120.936 121.223 -0.236 0.000 2.017 615 L HA -0.128 4.435 4.340 0.372 0.000 0.208 615 L C 2.256 179.071 176.870 -0.092 0.000 1.073 615 L CA 2.443 57.171 54.840 -0.188 0.000 0.745 615 L CB -0.618 41.334 42.059 -0.179 0.000 0.894 615 L HN 0.346 nan 8.230 nan 0.000 0.432 616 K N -0.697 119.665 120.400 -0.064 0.000 2.103 616 K HA -0.266 4.277 4.320 0.372 0.000 0.207 616 K C 2.200 178.777 176.600 -0.038 0.000 1.048 616 K CA 1.917 58.191 56.287 -0.023 0.000 0.930 616 K CB -0.038 32.451 32.500 -0.018 0.000 0.716 616 K HN 0.435 nan 8.250 nan 0.000 0.444 617 Q N 0.835 120.596 119.800 -0.064 0.000 2.046 617 Q HA -0.070 4.494 4.340 0.372 0.000 0.200 617 Q C 1.984 177.944 176.000 -0.067 0.000 0.975 617 Q CA 1.535 57.302 55.803 -0.061 0.000 0.836 617 Q CB 0.013 28.710 28.738 -0.070 0.000 0.896 617 Q HN 0.226 nan 8.270 nan 0.000 0.428 618 R N -0.335 120.108 120.500 -0.095 0.000 2.081 618 R HA -0.081 4.482 4.340 0.372 0.000 0.235 618 R C 2.333 178.582 176.300 -0.085 0.000 1.131 618 R CA 1.617 57.653 56.100 -0.108 0.000 0.960 618 R CB -0.467 29.736 30.300 -0.162 0.000 0.856 618 R HN 0.346 nan 8.270 nan 0.000 0.436 619 I N 0.852 121.383 120.570 -0.066 0.000 2.286 619 I HA -0.263 4.130 4.170 0.372 0.000 0.248 619 I C 2.524 178.639 176.117 -0.004 0.000 1.115 619 I CA 1.439 62.726 61.300 -0.022 0.000 1.392 619 I CB -0.373 37.652 38.000 0.041 0.000 1.065 619 I HN 0.210 nan 8.210 nan 0.000 0.418 620 S N 0.169 115.862 115.700 -0.012 0.000 2.474 620 S HA -0.152 4.541 4.470 0.372 0.000 0.235 620 S C 1.786 176.379 174.600 -0.012 0.000 0.997 620 S CA 0.782 58.978 58.200 -0.007 0.000 0.949 620 S CB -0.144 63.049 63.200 -0.012 0.000 0.766 620 S HN 0.435 nan 8.310 nan 0.000 0.517 621 Q N 0.802 120.588 119.800 -0.023 0.000 2.319 621 Q HA 0.340 4.904 4.340 0.372 0.000 0.202 621 Q C 1.009 176.996 176.000 -0.022 0.000 0.896 621 Q CA 0.085 55.873 55.803 -0.024 0.000 0.942 621 Q CB 0.076 28.793 28.738 -0.035 0.000 1.083 621 Q HN 0.854 nan 8.270 nan 0.000 0.510 622 M N 0.000 119.588 119.600 -0.020 0.000 2.572 622 M HA 0.000 4.703 4.480 0.372 0.000 0.227 622 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 622 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 622 M HN 0.000 nan 8.290 nan 0.000 0.411