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 3a65_1_A DATA FIRST_RESID 5 DATA SEQUENCE STGQHPARYP GAAAGEPTLD SWQEPPHNRW AFAHLGEMVP SAAVSRRPXX DATA SEQUENCE XXGHALARLG AIAAQLPDLE QRLEQTYTDA FLVLRGTEVV AEYYRAGFAP DATA SEQUENCE DDRHLLMAVS KSLCGTVVGA LVDEGRIDPA QPVTEYVPEL AGSVYDGPSV DATA SEQUENCE LQVLDMQISI DYNEDYVDPA SEVQTHDRSA GWRTRRHGDP ADTYEFLTTL DATA SEQUENCE RGDGSTGEFQ YCSANTDVLA WIVERVTGLR YVEALSTYLW AKLDADRDAT DATA SEQUENCE ITVDTTGFGF ANGGVSCTAR DLARVGRMML DGGVAPGGRV VSEDWVRRVL DATA SEQUENCE AGGSHEAMTD KGFTNTFPDG SYTRQWWCTG NERGNVSGIG IHGQNLWLDP DATA SEQUENCE LTDSVIVKLS SWPDPDTEHW HRLQNGILLD VSRALDAV 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.650 174.600 0.083 0.000 1.055 5 S CA 0.000 58.226 58.200 0.044 0.000 1.107 5 S CB 0.000 63.210 63.200 0.017 0.000 0.593 6 T N 1.222 115.839 114.554 0.105 0.000 3.092 6 T HA 0.606 4.958 4.350 0.003 0.000 0.258 6 T C 1.302 176.042 174.700 0.067 0.000 1.031 6 T CA 0.657 62.893 62.100 0.226 0.000 0.925 6 T CB -0.106 68.918 68.868 0.260 0.000 1.036 6 T HN 1.979 nan 8.240 nan 0.000 0.544 7 G N 1.538 110.277 108.800 -0.102 0.000 2.698 7 G HA2 -0.240 3.722 3.960 0.003 0.000 0.233 7 G HA3 -0.240 3.722 3.960 0.003 0.000 0.233 7 G C -0.539 174.026 174.900 -0.559 0.000 1.352 7 G CA -0.390 44.569 45.100 -0.234 0.000 0.879 7 G HN 0.778 nan 8.290 nan 0.000 0.567 8 Q N 0.314 119.867 119.800 -0.412 0.000 2.337 8 Q HA 0.409 4.750 4.340 0.003 0.000 0.270 8 Q C -0.288 175.368 176.000 -0.574 0.000 1.002 8 Q CA -0.049 55.519 55.803 -0.393 0.000 0.888 8 Q CB 0.233 28.867 28.738 -0.173 0.000 1.222 8 Q HN 0.625 nan 8.270 nan 0.000 0.400 9 H N 2.967 121.950 119.070 -0.145 0.000 2.821 9 H HA 0.379 4.936 4.556 0.002 0.000 0.373 9 H C -2.288 173.000 175.328 -0.066 0.000 1.165 9 H CA -2.222 53.725 56.048 -0.169 0.000 1.154 9 H CB 1.201 30.765 29.762 -0.330 0.000 1.765 9 H HN 0.606 nan 8.280 nan 0.000 0.549 10 P HA 0.142 nan 4.420 nan 0.000 0.267 10 P C -0.401 176.901 177.300 0.004 0.000 1.209 10 P CA -0.173 62.969 63.100 0.069 0.000 0.763 10 P CB 0.354 32.124 31.700 0.117 0.000 0.816 11 A N 3.379 126.155 122.820 -0.073 0.000 2.483 11 A HA 0.061 4.383 4.320 0.003 0.000 0.238 11 A C 1.712 179.133 177.584 -0.272 0.000 1.070 11 A CA -0.142 51.777 52.037 -0.196 0.000 0.770 11 A CB 0.090 18.938 19.000 -0.253 0.000 1.008 11 A HN 0.534 nan 8.150 nan 0.000 0.497 12 R N 0.284 120.528 120.500 -0.426 0.000 2.127 12 R HA -0.098 4.243 4.340 0.003 0.000 0.238 12 R C -0.026 175.861 176.300 -0.688 0.000 1.134 12 R CA 2.369 58.125 56.100 -0.574 0.000 0.975 12 R CB -0.410 29.437 30.300 -0.755 0.000 0.865 12 R HN 0.874 nan 8.270 nan 0.000 0.447 13 Y N -5.112 114.873 120.300 -0.527 0.000 2.625 13 Y HA 0.609 5.160 4.550 0.003 0.000 0.338 13 Y C -2.885 172.919 175.900 -0.159 0.000 1.123 13 Y CA -4.042 53.822 58.100 -0.394 0.000 1.046 13 Y CB 0.270 38.440 38.460 -0.484 0.000 1.299 13 Y HN -0.237 nan 8.280 nan 0.000 0.464 14 P HA 0.206 nan 4.420 nan 0.000 0.258 14 P C 0.758 178.143 177.300 0.141 0.000 1.187 14 P CA 2.411 65.577 63.100 0.111 0.000 0.767 14 P CB 0.355 32.132 31.700 0.128 0.000 0.770 15 G N 2.450 111.253 108.800 0.005 0.000 2.176 15 G HA2 -0.183 3.778 3.960 0.003 0.000 0.253 15 G HA3 -0.183 3.778 3.960 0.003 0.000 0.253 15 G C 0.443 175.294 174.900 -0.081 0.000 0.979 15 G CA -0.099 45.007 45.100 0.010 0.000 0.641 15 G HN 0.842 nan 8.290 nan 0.000 0.530 16 A N 0.250 122.827 122.820 -0.406 0.000 2.462 16 A HA 0.807 5.128 4.320 0.003 0.000 0.243 16 A C 1.085 178.499 177.584 -0.283 0.000 1.076 16 A CA 1.108 52.750 52.037 -0.658 0.000 0.773 16 A CB 0.395 18.498 19.000 -1.495 0.000 1.010 16 A HN 2.093 nan 8.150 nan 0.000 0.493 17 A N 1.663 124.407 122.820 -0.127 0.000 2.346 17 A HA 0.578 4.899 4.320 0.003 0.000 0.252 17 A C 0.962 178.492 177.584 -0.089 0.000 1.089 17 A CA 0.125 52.126 52.037 -0.059 0.000 0.797 17 A CB -0.245 18.768 19.000 0.022 0.000 1.047 17 A HN 2.292 nan 8.150 nan 0.000 0.494 18 A N -0.271 122.517 122.820 -0.054 0.000 2.548 18 A HA 0.462 4.783 4.320 0.003 0.000 0.247 18 A C 1.603 179.166 177.584 -0.034 0.000 1.067 18 A CA 0.807 52.820 52.037 -0.040 0.000 0.757 18 A CB -1.119 17.870 19.000 -0.018 0.000 0.996 18 A HN 2.744 nan 8.150 nan 0.000 0.504 19 G N 1.505 110.282 108.800 -0.038 0.000 2.168 19 G HA2 -0.195 3.766 3.960 0.003 0.000 0.263 19 G HA3 -0.195 3.766 3.960 0.003 0.000 0.263 19 G C 0.019 174.877 174.900 -0.069 0.000 0.977 19 G CA 0.555 45.635 45.100 -0.033 0.000 0.659 19 G HN 0.822 nan 8.290 nan 0.000 0.533 20 E N 1.013 121.139 120.200 -0.123 0.000 2.204 20 E HA 0.456 4.808 4.350 0.003 0.000 0.276 20 E C -2.202 174.263 176.600 -0.224 0.000 0.974 20 E CA -1.630 54.653 56.400 -0.195 0.000 0.815 20 E CB 2.477 32.088 29.700 -0.148 0.000 1.119 20 E HN 0.280 nan 8.360 nan 0.000 0.393 21 P HA 0.183 nan 4.420 nan 0.000 0.281 21 P C -0.310 176.988 177.300 -0.003 0.000 1.281 21 P CA -0.321 62.653 63.100 -0.212 0.000 0.811 21 P CB 1.048 32.747 31.700 -0.002 0.000 1.154 22 T N -2.484 112.093 114.554 0.039 0.000 2.919 22 T HA 0.246 4.598 4.350 0.003 0.000 0.282 22 T C 1.083 175.935 174.700 0.253 0.000 1.020 22 T CA -0.712 61.453 62.100 0.109 0.000 0.994 22 T CB 0.295 69.204 68.868 0.069 0.000 1.180 22 T HN 0.138 nan 8.240 nan 0.000 0.566 23 L N 0.328 121.696 121.223 0.240 0.000 2.191 23 L HA 0.049 4.390 4.340 0.003 0.000 0.212 23 L C 1.489 178.588 176.870 0.382 0.000 1.103 23 L CA 1.876 56.935 54.840 0.364 0.000 0.769 23 L CB -0.851 41.335 42.059 0.213 0.000 0.908 23 L HN 0.685 nan 8.230 nan 0.000 0.438 24 D N -1.955 118.563 120.400 0.198 0.000 2.350 24 D HA 0.051 4.692 4.640 0.003 0.000 0.213 24 D C 1.756 178.071 176.300 0.026 0.000 1.031 24 D CA 1.009 55.063 54.000 0.090 0.000 0.861 24 D CB 0.448 41.287 40.800 0.066 0.000 0.926 24 D HN 0.543 nan 8.370 nan 0.000 0.520 25 S N -0.460 115.282 115.700 0.071 0.000 2.632 25 S HA -0.015 4.457 4.470 0.003 0.000 0.237 25 S C 1.783 176.455 174.600 0.120 0.000 1.037 25 S CA -0.796 57.439 58.200 0.058 0.000 1.009 25 S CB -0.729 62.498 63.200 0.045 0.000 0.974 25 S HN 0.412 nan 8.310 nan 0.000 0.544 26 W N 2.135 123.511 121.300 0.127 0.000 2.387 26 W HA -0.036 4.625 4.660 0.002 0.000 0.272 26 W C 0.921 177.567 176.519 0.213 0.000 1.224 26 W CA 0.881 58.346 57.345 0.200 0.000 1.210 26 W CB -0.818 28.774 29.460 0.220 0.000 1.125 26 W HN 0.416 nan 8.180 nan 0.000 0.572 27 Q N 0.893 120.401 119.800 -0.487 0.000 2.451 27 Q HA 0.037 4.379 4.340 0.003 0.000 0.206 27 Q C 0.158 176.091 176.000 -0.111 0.000 0.947 27 Q CA 0.568 56.144 55.803 -0.378 0.000 0.937 27 Q CB 0.114 28.457 28.738 -0.658 0.000 1.025 27 Q HN 0.408 nan 8.270 nan 0.000 0.511 28 E N 1.942 122.127 120.200 -0.024 0.000 2.283 28 E HA 0.225 4.577 4.350 0.003 0.000 0.271 28 E C -2.401 174.183 176.600 -0.026 0.000 1.031 28 E CA -2.247 54.158 56.400 0.009 0.000 0.868 28 E CB 0.869 30.613 29.700 0.074 0.000 1.094 28 E HN -0.030 nan 8.360 nan 0.000 0.401 29 P HA 0.102 nan 4.420 nan 0.000 0.277 29 P C -2.170 174.952 177.300 -0.297 0.000 1.240 29 P CA -1.409 61.587 63.100 -0.173 0.000 0.798 29 P CB 0.751 32.381 31.700 -0.118 0.000 0.979 30 P HA -0.005 nan 4.420 nan 0.000 0.255 30 P C 1.012 178.136 177.300 -0.294 0.000 1.248 30 P CA 0.691 63.634 63.100 -0.263 0.000 0.807 30 P CB -0.110 31.496 31.700 -0.156 0.000 1.150 31 H N 2.030 121.090 119.070 -0.017 0.000 2.387 31 H HA -0.114 4.444 4.556 0.003 0.000 0.299 31 H C 1.770 177.067 175.328 -0.052 0.000 1.090 31 H CA 1.775 57.836 56.048 0.022 0.000 1.332 31 H CB -1.172 28.748 29.762 0.263 0.000 1.386 31 H HN 0.338 nan 8.280 nan 0.000 0.516 32 N N 2.152 120.802 118.700 -0.083 0.000 2.272 32 N HA -0.183 4.559 4.740 0.003 0.000 0.185 32 N C 1.699 176.793 175.510 -0.694 0.000 1.014 32 N CA 0.972 53.707 53.050 -0.524 0.000 0.870 32 N CB -0.583 37.364 38.487 -0.900 0.000 0.975 32 N HN 0.299 nan 8.380 nan 0.000 0.433 33 R N -1.088 119.186 120.500 -0.377 0.000 2.081 33 R HA -0.129 4.212 4.340 0.003 0.000 0.235 33 R C 1.900 178.163 176.300 -0.063 0.000 1.131 33 R CA 1.523 57.491 56.100 -0.220 0.000 0.960 33 R CB -0.559 29.652 30.300 -0.148 0.000 0.856 33 R HN 0.467 nan 8.270 nan 0.000 0.436 34 W N 1.339 122.507 121.300 -0.220 0.000 2.441 34 W HA 0.014 4.676 4.660 0.003 0.000 0.302 34 W C 2.262 178.897 176.519 0.193 0.000 1.191 34 W CA 1.225 58.548 57.345 -0.036 0.000 1.327 34 W CB -0.318 29.012 29.460 -0.218 0.000 1.128 34 W HN 0.044 nan 8.180 nan 0.000 0.522 35 A N 0.133 123.003 122.820 0.083 0.000 1.940 35 A HA -0.187 4.134 4.320 0.003 0.000 0.219 35 A C 1.832 179.455 177.584 0.065 0.000 1.176 35 A CA 1.630 53.638 52.037 -0.049 0.000 0.631 35 A CB -1.430 17.859 19.000 0.481 0.000 0.814 35 A HN 0.379 nan 8.150 nan 0.000 0.446 36 F N -0.378 119.565 119.950 -0.012 0.000 2.408 36 F HA 0.035 4.564 4.527 0.003 0.000 0.300 36 F C 2.395 178.089 175.800 -0.176 0.000 1.090 36 F CA 0.219 58.199 58.000 -0.033 0.000 1.427 36 F CB -0.844 38.173 39.000 0.029 0.000 1.070 36 F HN 0.307 nan 8.300 nan 0.000 0.549 37 A N -1.731 121.028 122.820 -0.101 0.000 2.348 37 A HA 0.141 4.462 4.320 0.003 0.000 0.224 37 A C 0.003 177.072 177.584 -0.858 0.000 1.227 37 A CA 0.165 51.966 52.037 -0.394 0.000 0.885 37 A CB -0.620 18.159 19.000 -0.369 0.000 0.933 37 A HN 0.412 nan 8.150 nan 0.000 0.506 38 H N -1.768 116.986 119.070 -0.526 0.000 3.074 38 H HA 0.216 4.774 4.556 0.003 0.000 0.227 38 H C 0.668 175.678 175.328 -0.531 0.000 1.365 38 H CA -0.498 55.204 56.048 -0.577 0.000 1.078 38 H CB 0.164 29.371 29.762 -0.924 0.000 2.347 38 H HN 0.183 nan 8.280 nan 0.000 0.567 39 L N 0.640 121.662 121.223 -0.335 0.000 2.187 39 L HA 0.009 4.350 4.340 0.003 0.000 0.213 39 L C 2.265 178.948 176.870 -0.312 0.000 1.100 39 L CA 1.990 56.597 54.840 -0.388 0.000 0.765 39 L CB -0.592 41.242 42.059 -0.374 0.000 0.904 39 L HN 0.579 nan 8.230 nan 0.000 0.437 40 G N -1.427 107.246 108.800 -0.213 0.000 2.470 40 G HA2 -0.233 3.729 3.960 0.003 0.000 0.220 40 G HA3 -0.233 3.729 3.960 0.003 0.000 0.220 40 G C 1.424 176.259 174.900 -0.108 0.000 1.121 40 G CA 0.597 45.606 45.100 -0.151 0.000 0.766 40 G HN 0.529 nan 8.290 nan 0.000 0.553 41 E N -0.651 119.502 120.200 -0.079 0.000 2.427 41 E HA 0.029 4.381 4.350 0.003 0.000 0.196 41 E C 1.954 178.563 176.600 0.015 0.000 1.028 41 E CA 0.363 56.780 56.400 0.028 0.000 0.864 41 E CB 0.052 29.867 29.700 0.193 0.000 0.813 41 E HN 0.369 nan 8.360 nan 0.000 0.514 42 M N -0.459 119.071 119.600 -0.116 0.000 2.740 42 M HA 0.149 4.630 4.480 0.003 0.000 0.253 42 M C 0.463 176.649 176.300 -0.190 0.000 1.341 42 M CA 0.534 55.735 55.300 -0.165 0.000 1.176 42 M CB 0.772 33.127 32.600 -0.408 0.000 1.310 42 M HN -0.258 nan 8.290 nan 0.000 0.531 43 V N 1.512 121.281 119.914 -0.242 0.000 2.656 43 V HA 0.409 4.531 4.120 0.003 0.000 0.307 43 V C -2.388 173.627 176.094 -0.132 0.000 1.051 43 V CA -1.813 60.385 62.300 -0.169 0.000 0.893 43 V CB 1.798 33.500 31.823 -0.201 0.000 0.999 43 V HN 0.075 nan 8.190 nan 0.000 0.426 44 P HA 0.191 nan 4.420 nan 0.000 0.264 44 P C -0.604 176.638 177.300 -0.097 0.000 1.183 44 P CA 0.578 63.622 63.100 -0.095 0.000 0.763 44 P CB 0.371 32.021 31.700 -0.083 0.000 0.807 45 S N 1.044 116.683 115.700 -0.101 0.000 2.546 45 S HA 0.774 5.246 4.470 0.003 0.000 0.274 45 S C -0.857 173.688 174.600 -0.091 0.000 1.121 45 S CA -0.613 57.529 58.200 -0.097 0.000 0.887 45 S CB 2.106 65.239 63.200 -0.112 0.000 1.094 45 S HN 0.496 nan 8.310 nan 0.000 0.474 46 A N 1.235 124.005 122.820 -0.083 0.000 2.337 46 A HA 0.903 5.225 4.320 0.003 0.000 0.331 46 A C -0.093 177.444 177.584 -0.078 0.000 1.137 46 A CA -0.718 51.272 52.037 -0.079 0.000 0.807 46 A CB 0.859 19.817 19.000 -0.070 0.000 1.250 46 A HN 1.105 nan 8.150 nan 0.000 0.468 47 A N 0.658 123.430 122.820 -0.078 0.000 2.354 47 A HA 0.556 4.878 4.320 0.003 0.000 0.269 47 A C -0.367 177.175 177.584 -0.070 0.000 1.109 47 A CA -0.263 51.728 52.037 -0.077 0.000 0.800 47 A CB 0.224 19.175 19.000 -0.082 0.000 1.045 47 A HN 1.123 nan 8.150 nan 0.000 0.489 48 V N 3.183 123.058 119.914 -0.066 0.000 2.277 48 V HA 0.205 4.327 4.120 0.003 0.000 0.269 48 V C 0.839 176.898 176.094 -0.058 0.000 1.036 48 V CA -0.347 61.918 62.300 -0.058 0.000 0.821 48 V CB 0.717 32.507 31.823 -0.055 0.000 1.052 48 V HN 0.967 nan 8.190 nan 0.000 0.462 49 S N 4.408 120.073 115.700 -0.059 0.000 2.546 49 S HA 0.044 4.516 4.470 0.003 0.000 0.290 49 S C 1.504 176.073 174.600 -0.052 0.000 1.290 49 S CA -0.074 58.091 58.200 -0.060 0.000 1.069 49 S CB 0.252 63.414 63.200 -0.063 0.000 0.846 49 S HN 0.860 nan 8.310 nan 0.000 0.495 50 R N 3.861 124.330 120.500 -0.052 0.000 2.297 50 R HA 0.185 4.527 4.340 0.003 0.000 0.197 50 R C 0.139 176.414 176.300 -0.042 0.000 0.943 50 R CA 0.158 56.232 56.100 -0.044 0.000 1.038 50 R CB 0.064 30.338 30.300 -0.043 0.000 0.957 50 R HN 0.435 nan 8.270 nan 0.000 0.484 51 R N 1.915 122.387 120.500 -0.047 0.000 2.407 51 R HA 0.386 4.728 4.340 0.003 0.000 0.303 51 R C -2.211 174.065 176.300 -0.039 0.000 0.981 51 R CA -1.994 54.080 56.100 -0.044 0.000 0.905 51 R CB 1.008 31.276 30.300 -0.053 0.000 1.099 51 R HN 0.063 nan 8.270 nan 0.000 0.459 58 H N -0.075 119.005 119.070 0.017 0.000 2.895 58 H HA 0.816 5.373 4.556 0.003 0.000 0.373 58 H C -0.054 175.287 175.328 0.022 0.000 1.174 58 H CA -0.679 55.383 56.048 0.024 0.000 1.144 58 H CB 1.153 30.929 29.762 0.023 0.000 1.793 58 H HN 0.268 nan 8.280 nan 0.000 0.551 59 A N 2.237 125.050 122.820 -0.011 0.000 2.445 59 A HA 0.353 4.675 4.320 0.003 0.000 0.242 59 A C -0.087 177.406 177.584 -0.153 0.000 1.075 59 A CA -0.587 51.384 52.037 -0.110 0.000 0.777 59 A CB -0.032 18.977 19.000 0.014 0.000 1.013 59 A HN 0.712 nan 8.150 nan 0.000 0.493 60 L N 2.187 123.290 121.223 -0.200 0.000 2.294 60 L HA 0.658 4.999 4.340 0.003 0.000 0.283 60 L C -0.009 176.855 176.870 -0.009 0.000 1.015 60 L CA -0.391 54.407 54.840 -0.069 0.000 0.831 60 L CB 1.080 43.148 42.059 0.015 0.000 1.217 60 L HN 0.742 nan 8.230 nan 0.000 0.420 61 A N 5.871 128.764 122.820 0.121 0.000 2.285 61 A HA 0.665 4.986 4.320 0.003 0.000 0.310 61 A C -0.281 177.397 177.584 0.157 0.000 1.266 61 A CA -0.612 51.563 52.037 0.230 0.000 0.832 61 A CB 0.572 19.736 19.000 0.274 0.000 1.163 61 A HN 0.847 nan 8.150 nan 0.000 0.499 62 R N 3.363 123.956 120.500 0.154 0.000 2.681 62 R HA 0.235 4.577 4.340 0.003 0.000 0.277 62 R C -0.539 175.834 176.300 0.121 0.000 1.563 62 R CA -0.209 55.964 56.100 0.120 0.000 1.673 62 R CB 0.492 30.861 30.300 0.115 0.000 1.258 62 R HN 0.714 nan 8.270 nan 0.000 0.650 63 L N 0.990 122.284 121.223 0.117 0.000 2.747 63 L HA 0.101 4.443 4.340 0.003 0.000 0.248 63 L C 1.544 178.466 176.870 0.086 0.000 1.191 63 L CA 0.082 54.991 54.840 0.115 0.000 1.003 63 L CB -0.916 41.189 42.059 0.076 0.000 1.235 63 L HN 0.664 nan 8.230 nan 0.000 0.426 64 G N 1.291 110.137 108.800 0.076 0.000 2.606 64 G HA2 -0.472 3.489 3.960 0.003 0.000 0.497 64 G HA3 -0.472 3.489 3.960 0.003 0.000 0.497 64 G C 1.222 176.151 174.900 0.048 0.000 1.309 64 G CA 0.991 46.126 45.100 0.059 0.000 0.936 64 G HN 0.442 nan 8.290 nan 0.000 0.550 65 A N -0.178 122.669 122.820 0.044 0.000 1.877 65 A HA 0.044 4.365 4.320 0.003 0.000 0.216 65 A C 2.623 180.229 177.584 0.036 0.000 1.186 65 A CA 2.978 55.037 52.037 0.036 0.000 0.620 65 A CB -0.629 18.391 19.000 0.033 0.000 0.822 65 A HN 1.540 nan 8.150 nan 0.000 0.443 66 I N -2.461 118.136 120.570 0.045 0.000 2.761 66 I HA -0.141 4.031 4.170 0.003 0.000 0.266 66 I C 2.115 178.249 176.117 0.028 0.000 1.239 66 I CA 1.215 62.541 61.300 0.043 0.000 1.451 66 I CB -0.515 37.525 38.000 0.065 0.000 1.096 66 I HN 0.198 nan 8.210 nan 0.000 0.465 67 A N 1.672 124.509 122.820 0.028 0.000 1.933 67 A HA 0.012 4.333 4.320 0.003 0.000 0.218 67 A C 2.609 180.196 177.584 0.005 0.000 1.175 67 A CA 1.741 53.785 52.037 0.012 0.000 0.628 67 A CB -0.858 18.154 19.000 0.021 0.000 0.814 67 A HN 0.609 nan 8.150 nan 0.000 0.444 68 A N -0.795 122.032 122.820 0.011 0.000 1.930 68 A HA -0.172 4.149 4.320 0.003 0.000 0.217 68 A C 2.077 179.663 177.584 0.003 0.000 1.175 68 A CA 1.615 53.657 52.037 0.007 0.000 0.627 68 A CB -0.427 18.580 19.000 0.011 0.000 0.815 68 A HN 0.653 nan 8.150 nan 0.000 0.443 69 Q N -1.137 118.667 119.800 0.006 0.000 2.331 69 Q HA 0.233 4.575 4.340 0.003 0.000 0.203 69 Q C -0.300 175.696 176.000 -0.007 0.000 0.944 69 Q CA 0.466 56.271 55.803 0.003 0.000 0.892 69 Q CB 0.150 28.895 28.738 0.011 0.000 0.983 69 Q HN 0.569 nan 8.270 nan 0.000 0.482 70 L N 1.663 122.878 121.223 -0.014 0.000 2.488 70 L HA 0.268 4.609 4.340 0.003 0.000 0.250 70 L C -1.902 174.943 176.870 -0.042 0.000 1.280 70 L CA -1.293 53.527 54.840 -0.033 0.000 0.929 70 L CB 1.156 43.189 42.059 -0.044 0.000 1.200 70 L HN -0.069 nan 8.230 nan 0.000 0.495 71 P HA -0.157 nan 4.420 nan 0.000 0.218 71 P C 0.295 177.565 177.300 -0.050 0.000 1.148 71 P CA 1.247 64.326 63.100 -0.034 0.000 0.822 71 P CB 0.438 32.124 31.700 -0.024 0.000 0.784 72 D N -0.841 119.520 120.400 -0.064 0.000 2.358 72 D HA 0.047 4.689 4.640 0.003 0.000 0.224 72 D C 1.716 177.942 176.300 -0.125 0.000 1.123 72 D CA -0.258 53.693 54.000 -0.081 0.000 0.833 72 D CB -0.004 40.754 40.800 -0.071 0.000 0.946 72 D HN 0.030 nan 8.370 nan 0.000 0.505 73 L N 1.648 122.787 121.223 -0.141 0.000 2.013 73 L HA -0.202 4.139 4.340 0.003 0.000 0.212 73 L C 2.197 178.877 176.870 -0.317 0.000 1.073 73 L CA 1.967 56.675 54.840 -0.221 0.000 0.753 73 L CB -0.460 41.475 42.059 -0.205 0.000 0.890 73 L HN -0.007 nan 8.230 nan 0.000 0.432 74 E N -1.161 118.868 120.200 -0.286 0.000 2.085 74 E HA -0.330 4.022 4.350 0.003 0.000 0.194 74 E C 2.227 178.621 176.600 -0.344 0.000 0.994 74 E CA 1.616 57.781 56.400 -0.392 0.000 0.801 74 E CB -0.247 29.324 29.700 -0.214 0.000 0.743 74 E HN 0.715 nan 8.360 nan 0.000 0.453 75 Q N 0.141 119.815 119.800 -0.210 0.000 2.119 75 Q HA -0.176 4.165 4.340 0.003 0.000 0.201 75 Q C 2.174 178.068 176.000 -0.177 0.000 0.972 75 Q CA 1.334 57.041 55.803 -0.159 0.000 0.847 75 Q CB 0.070 28.747 28.738 -0.103 0.000 0.903 75 Q HN 0.217 nan 8.270 nan 0.000 0.433 76 R N -0.148 120.233 120.500 -0.199 0.000 2.092 76 R HA -0.076 4.265 4.340 0.003 0.000 0.231 76 R C 2.359 178.523 176.300 -0.227 0.000 1.119 76 R CA 1.151 57.141 56.100 -0.184 0.000 0.970 76 R CB -0.187 30.001 30.300 -0.187 0.000 0.864 76 R HN 0.310 nan 8.270 nan 0.000 0.440 77 L N 0.593 121.597 121.223 -0.365 0.000 2.056 77 L HA -0.147 4.194 4.340 0.003 0.000 0.207 77 L C 2.151 178.850 176.870 -0.286 0.000 1.078 77 L CA 1.383 55.967 54.840 -0.427 0.000 0.749 77 L CB -0.389 41.187 42.059 -0.805 0.000 0.901 77 L HN 0.233 nan 8.230 nan 0.000 0.433 78 E N -0.023 120.007 120.200 -0.284 0.000 2.077 78 E HA -0.256 4.095 4.350 0.003 0.000 0.193 78 E C 2.171 178.649 176.600 -0.203 0.000 0.989 78 E CA 1.064 57.350 56.400 -0.191 0.000 0.800 78 E CB -0.125 29.487 29.700 -0.147 0.000 0.746 78 E HN 0.562 nan 8.360 nan 0.000 0.452 79 Q N 0.046 119.767 119.800 -0.132 0.000 2.226 79 Q HA -0.094 4.247 4.340 0.003 0.000 0.204 79 Q C 1.469 177.528 176.000 0.098 0.000 0.975 79 Q CA 1.550 57.334 55.803 -0.033 0.000 0.866 79 Q CB -0.040 28.701 28.738 0.004 0.000 0.915 79 Q HN 0.291 nan 8.270 nan 0.000 0.440 80 T N -3.904 110.682 114.554 0.053 0.000 3.251 80 T HA 0.144 4.496 4.350 0.003 0.000 0.259 80 T C -0.381 174.483 174.700 0.274 0.000 0.998 80 T CA -0.581 61.613 62.100 0.158 0.000 0.905 80 T CB -0.439 68.517 68.868 0.147 0.000 1.067 80 T HN 0.230 nan 8.240 nan 0.000 0.569 81 Y N 0.878 121.174 120.300 -0.006 0.000 3.108 81 Y HA -0.239 4.313 4.550 0.003 0.000 0.208 81 Y C 0.574 176.487 175.900 0.022 0.000 1.245 81 Y CA 0.291 58.397 58.100 0.011 0.000 1.171 81 Y CB -2.645 35.803 38.460 -0.019 0.000 1.331 81 Y HN 0.326 nan 8.280 nan 0.000 0.534 82 T N 0.504 115.110 114.554 0.087 0.000 2.870 82 T HA 0.051 4.402 4.350 0.003 0.000 0.300 82 T C 0.939 175.697 174.700 0.097 0.000 0.989 82 T CA -0.179 61.964 62.100 0.073 0.000 1.139 82 T CB 0.930 69.815 68.868 0.030 0.000 0.920 82 T HN 0.294 nan 8.240 nan 0.000 0.537 83 D N 1.416 121.786 120.400 -0.050 0.000 2.490 83 D HA 0.283 4.924 4.640 0.003 0.000 0.244 83 D C 0.644 176.736 176.300 -0.347 0.000 0.979 83 D CA 0.325 54.191 54.000 -0.223 0.000 0.924 83 D CB 0.434 41.042 40.800 -0.320 0.000 1.075 83 D HN 0.615 nan 8.370 nan 0.000 0.488 84 A N 0.219 122.861 122.820 -0.298 0.000 2.455 84 A HA 0.577 4.898 4.320 0.003 0.000 0.300 84 A C -1.849 175.728 177.584 -0.012 0.000 1.040 84 A CA -0.546 51.411 52.037 -0.134 0.000 0.697 84 A CB 1.567 20.556 19.000 -0.019 0.000 1.265 84 A HN 0.047 nan 8.150 nan 0.000 0.407 85 F N 2.207 122.013 119.950 -0.240 0.000 2.573 85 F HA 0.759 5.288 4.527 0.003 0.000 0.316 85 F C -1.538 174.163 175.800 -0.165 0.000 1.148 85 F CA -0.835 57.084 58.000 -0.135 0.000 0.940 85 F CB 1.644 40.613 39.000 -0.050 0.000 1.214 85 F HN 0.665 nan 8.300 nan 0.000 0.448 86 L N 6.808 127.607 121.223 -0.706 0.000 2.493 86 L HA 0.772 5.113 4.340 0.003 0.000 0.265 86 L C -1.889 174.648 176.870 -0.554 0.000 0.954 86 L CA -0.659 53.885 54.840 -0.494 0.000 0.844 86 L CB 2.131 44.102 42.059 -0.147 0.000 1.302 86 L HN 0.455 nan 8.230 nan 0.000 0.405 87 V N 5.233 124.910 119.914 -0.396 0.000 2.409 87 V HA 0.435 4.557 4.120 0.003 0.000 0.291 87 V C -0.541 175.500 176.094 -0.089 0.000 1.020 87 V CA -0.473 61.684 62.300 -0.238 0.000 0.848 87 V CB 1.624 33.345 31.823 -0.170 0.000 0.990 87 V HN 0.559 nan 8.190 nan 0.000 0.430 88 L N 6.094 127.291 121.223 -0.044 0.000 2.276 88 L HA 0.566 4.907 4.340 0.003 0.000 0.286 88 L C 0.053 176.930 176.870 0.011 0.000 1.024 88 L CA -0.072 54.764 54.840 -0.007 0.000 0.826 88 L CB 0.938 43.000 42.059 0.005 0.000 1.211 88 L HN 0.645 nan 8.230 nan 0.000 0.422 89 R N 4.740 125.249 120.500 0.014 0.000 2.215 89 R HA 0.578 4.920 4.340 0.003 0.000 0.337 89 R C 0.611 176.922 176.300 0.017 0.000 1.010 89 R CA 0.598 56.711 56.100 0.022 0.000 0.871 89 R CB 0.469 30.783 30.300 0.024 0.000 1.134 89 R HN 0.953 nan 8.270 nan 0.000 0.477 90 G N 2.610 111.420 108.800 0.016 0.000 2.543 90 G HA2 -0.425 3.537 3.960 0.003 0.000 0.286 90 G HA3 -0.425 3.537 3.960 0.003 0.000 0.286 90 G C 0.515 175.420 174.900 0.009 0.000 1.153 90 G CA 0.588 45.695 45.100 0.011 0.000 0.968 90 G HN 0.652 nan 8.290 nan 0.000 0.544 91 T N -1.089 113.469 114.554 0.007 0.000 3.092 91 T HA 0.517 4.869 4.350 0.003 0.000 0.258 91 T C 0.495 175.199 174.700 0.008 0.000 1.031 91 T CA 1.195 63.298 62.100 0.005 0.000 0.925 91 T CB 0.655 69.524 68.868 0.002 0.000 1.036 91 T HN 0.801 nan 8.240 nan 0.000 0.544 92 E N 1.322 121.528 120.200 0.011 0.000 2.179 92 E HA 0.469 4.821 4.350 0.003 0.000 0.275 92 E C -1.109 175.500 176.600 0.015 0.000 0.945 92 E CA -0.843 55.566 56.400 0.014 0.000 0.792 92 E CB 1.904 31.614 29.700 0.016 0.000 1.125 92 E HN 0.043 nan 8.360 nan 0.000 0.397 93 V N 5.948 125.874 119.914 0.019 0.000 2.405 93 V HA 0.015 4.136 4.120 0.003 0.000 0.264 93 V C 1.125 177.233 176.094 0.023 0.000 1.048 93 V CA -0.007 62.304 62.300 0.019 0.000 0.966 93 V CB 0.678 32.522 31.823 0.034 0.000 1.015 93 V HN 0.696 nan 8.190 nan 0.000 0.477 94 V N 2.067 121.991 119.914 0.016 0.000 3.644 94 V HA 0.721 4.843 4.120 0.003 0.000 0.267 94 V C 0.651 176.769 176.094 0.040 0.000 1.277 94 V CA 0.654 62.971 62.300 0.028 0.000 1.096 94 V CB 0.010 31.849 31.823 0.028 0.000 0.828 94 V HN 0.847 nan 8.190 nan 0.000 0.446 95 A N -0.326 122.511 122.820 0.029 0.000 2.566 95 A HA 0.806 5.128 4.320 0.003 0.000 0.297 95 A C -0.926 176.678 177.584 0.034 0.000 1.059 95 A CA -0.491 51.586 52.037 0.067 0.000 0.691 95 A CB 1.663 20.737 19.000 0.123 0.000 1.282 95 A HN 0.375 nan 8.150 nan 0.000 0.401 96 E N -0.189 120.070 120.200 0.098 0.000 2.366 96 E HA 0.562 4.914 4.350 0.003 0.000 0.278 96 E C -2.187 174.457 176.600 0.073 0.000 0.923 96 E CA -0.552 55.862 56.400 0.023 0.000 0.761 96 E CB 2.746 32.488 29.700 0.070 0.000 1.231 96 E HN 0.679 nan 8.360 nan 0.000 0.443 97 Y N 1.707 121.805 120.300 -0.338 0.000 2.436 97 Y HA 0.433 4.984 4.550 0.003 0.000 0.327 97 Y C -2.268 173.258 175.900 -0.622 0.000 1.138 97 Y CA -0.577 57.357 58.100 -0.276 0.000 1.042 97 Y CB 1.167 39.586 38.460 -0.069 0.000 1.302 97 Y HN 0.501 nan 8.280 nan 0.000 0.439 98 Y N 4.904 124.747 120.300 -0.761 0.000 2.386 98 Y HA 0.494 5.045 4.550 0.003 0.000 0.334 98 Y C -0.206 175.259 175.900 -0.725 0.000 1.002 98 Y CA -1.303 56.511 58.100 -0.476 0.000 1.068 98 Y CB 1.578 39.992 38.460 -0.076 0.000 1.203 98 Y HN 0.697 nan 8.280 nan 0.000 0.443 99 R N 1.562 121.876 120.500 -0.310 0.000 2.827 99 R HA 0.677 5.019 4.340 0.003 0.000 0.269 99 R C -0.095 176.196 176.300 -0.015 0.000 1.048 99 R CA -0.387 55.634 56.100 -0.132 0.000 1.173 99 R CB 0.421 30.754 30.300 0.055 0.000 1.070 99 R HN 0.690 nan 8.270 nan 0.000 0.498 100 A N 0.670 123.498 122.820 0.012 0.000 2.520 100 A HA 0.409 4.731 4.320 0.003 0.000 0.245 100 A C 1.364 178.986 177.584 0.064 0.000 1.072 100 A CA 0.406 52.458 52.037 0.025 0.000 0.761 100 A CB -0.477 18.556 19.000 0.057 0.000 1.004 100 A HN 1.244 nan 8.150 nan 0.000 0.499 101 G N 0.607 109.436 108.800 0.048 0.000 2.213 101 G HA2 -0.219 3.743 3.960 0.003 0.000 0.236 101 G HA3 -0.219 3.743 3.960 0.003 0.000 0.236 101 G C 0.007 174.960 174.900 0.089 0.000 0.991 101 G CA 0.405 45.540 45.100 0.059 0.000 0.629 101 G HN 1.383 nan 8.290 nan 0.000 0.517 102 F N 2.439 122.372 119.950 -0.028 0.000 2.403 102 F HA 0.748 5.276 4.527 0.003 0.000 0.355 102 F C 0.410 176.164 175.800 -0.076 0.000 1.119 102 F CA -0.310 57.681 58.000 -0.015 0.000 1.007 102 F CB 1.193 40.229 39.000 0.060 0.000 1.194 102 F HN 0.414 nan 8.300 nan 0.000 0.443 103 A N 7.247 129.779 122.820 -0.480 0.000 2.322 103 A HA 0.454 4.776 4.320 0.003 0.000 0.269 103 A C -1.913 175.311 177.584 -0.600 0.000 1.094 103 A CA -1.361 50.419 52.037 -0.427 0.000 0.807 103 A CB 0.223 19.007 19.000 -0.361 0.000 1.047 103 A HN 0.661 nan 8.150 nan 0.000 0.487 104 P HA -0.162 nan 4.420 nan 0.000 0.217 104 P C 0.513 177.532 177.300 -0.468 0.000 1.148 104 P CA 1.713 64.163 63.100 -1.084 0.000 0.828 104 P CB 0.105 31.343 31.700 -0.769 0.000 0.783 105 D N -2.657 117.543 120.400 -0.334 0.000 2.340 105 D HA 0.015 4.656 4.640 0.003 0.000 0.217 105 D C -0.071 176.102 176.300 -0.211 0.000 1.081 105 D CA 0.020 53.907 54.000 -0.188 0.000 0.842 105 D CB -0.434 40.282 40.800 -0.141 0.000 0.934 105 D HN 0.054 nan 8.370 nan 0.000 0.511 106 D N 1.321 121.473 120.400 -0.413 0.000 2.339 106 D HA 0.207 4.848 4.640 0.003 0.000 0.245 106 D C 0.475 176.659 176.300 -0.192 0.000 1.115 106 D CA -0.033 53.656 54.000 -0.519 0.000 0.917 106 D CB 1.267 41.331 40.800 -1.227 0.000 1.192 106 D HN 0.026 nan 8.370 nan 0.000 0.428 107 R N 0.808 121.280 120.500 -0.048 0.000 2.500 107 R HA 0.378 4.719 4.340 0.003 0.000 0.277 107 R C 0.022 176.523 176.300 0.335 0.000 1.026 107 R CA -0.624 55.568 56.100 0.152 0.000 1.058 107 R CB 1.313 31.644 30.300 0.052 0.000 1.078 107 R HN 0.466 nan 8.270 nan 0.000 0.509 108 H N 1.792 121.007 119.070 0.243 0.000 2.806 108 H HA 0.192 4.750 4.556 0.003 0.000 0.367 108 H C -1.193 174.180 175.328 0.075 0.000 1.136 108 H CA -0.949 55.215 56.048 0.194 0.000 1.178 108 H CB 1.637 31.491 29.762 0.154 0.000 1.718 108 H HN 0.303 nan 8.280 nan 0.000 0.540 109 L N 4.724 125.977 121.223 0.051 0.000 2.490 109 L HA 0.004 4.346 4.340 0.003 0.000 0.274 109 L C 0.325 177.348 176.870 0.256 0.000 1.201 109 L CA 0.533 55.430 54.840 0.095 0.000 0.869 109 L CB 0.095 42.120 42.059 -0.056 0.000 1.123 109 L HN 0.710 nan 8.230 nan 0.000 0.484 110 L N 4.873 126.201 121.223 0.175 0.000 2.554 110 L HA 0.061 4.403 4.340 0.003 0.000 0.225 110 L C 1.177 178.123 176.870 0.127 0.000 1.104 110 L CA -0.299 54.625 54.840 0.140 0.000 0.866 110 L CB -0.188 41.934 42.059 0.105 0.000 1.047 110 L HN 0.732 nan 8.230 nan 0.000 0.468 111 M N -0.095 119.609 119.600 0.174 0.000 7.319 111 M HA -0.369 4.113 4.480 0.003 0.000 0.213 111 M C 1.618 177.997 176.300 0.132 0.000 0.480 111 M CA 1.927 57.340 55.300 0.188 0.000 1.311 111 M CB -1.648 31.034 32.600 0.136 0.000 0.421 111 M HN 0.212 nan 8.290 nan 0.000 0.606 112 A N 0.015 122.918 122.820 0.138 0.000 2.225 112 A HA 0.156 4.477 4.320 0.003 0.000 0.215 112 A C 1.940 179.600 177.584 0.126 0.000 1.164 112 A CA 1.700 53.839 52.037 0.170 0.000 0.710 112 A CB -0.581 18.630 19.000 0.352 0.000 0.780 112 A HN 0.520 nan 8.150 nan 0.000 0.473 113 V N -0.191 119.773 119.914 0.084 0.000 2.720 113 V HA -0.203 3.919 4.120 0.003 0.000 0.256 113 V C 2.585 178.672 176.094 -0.011 0.000 1.082 113 V CA 2.049 64.363 62.300 0.023 0.000 1.101 113 V CB -0.629 31.216 31.823 0.038 0.000 0.693 113 V HN 0.604 nan 8.190 nan 0.000 0.479 114 S N -0.300 115.418 115.700 0.030 0.000 2.400 114 S HA -0.236 4.236 4.470 0.003 0.000 0.232 114 S C 1.969 176.566 174.600 -0.005 0.000 1.025 114 S CA 1.410 59.625 58.200 0.025 0.000 0.993 114 S CB -0.245 62.973 63.200 0.030 0.000 0.808 114 S HN 0.632 nan 8.310 nan 0.000 0.478 115 K N 1.152 121.541 120.400 -0.019 0.000 2.063 115 K HA -0.026 4.296 4.320 0.003 0.000 0.208 115 K C 2.356 178.896 176.600 -0.100 0.000 1.048 115 K CA 1.488 57.757 56.287 -0.030 0.000 0.928 115 K CB -0.273 32.256 32.500 0.050 0.000 0.713 115 K HN 0.207 nan 8.250 nan 0.000 0.442 116 S N 1.460 117.000 115.700 -0.267 0.000 2.402 116 S HA -0.051 4.421 4.470 0.003 0.000 0.229 116 S C 1.908 176.382 174.600 -0.211 0.000 1.021 116 S CA 0.897 58.735 58.200 -0.605 0.000 0.974 116 S CB -0.172 62.221 63.200 -1.346 0.000 0.800 116 S HN 0.200 nan 8.310 nan 0.000 0.484 117 L N 0.386 121.574 121.223 -0.057 0.000 2.072 117 L HA -0.101 4.241 4.340 0.003 0.000 0.205 117 L C 2.749 179.707 176.870 0.147 0.000 1.079 117 L CA 0.831 55.732 54.840 0.101 0.000 0.752 117 L CB -0.740 41.398 42.059 0.133 0.000 0.906 117 L HN 0.458 nan 8.230 nan 0.000 0.436 118 C N 0.685 120.067 119.300 0.137 0.000 2.429 118 C HA -0.075 4.387 4.460 0.003 0.000 0.277 118 C C 2.900 177.973 174.990 0.139 0.000 1.262 118 C CA 0.957 60.088 59.018 0.187 0.000 1.733 118 C CB -1.213 26.566 27.740 0.066 0.000 2.010 118 C HN 0.638 nan 8.230 nan 0.000 0.483 119 G N -0.433 108.447 108.800 0.133 0.000 2.432 119 G HA2 -0.153 3.808 3.960 0.003 0.000 0.219 119 G HA3 -0.153 3.808 3.960 0.003 0.000 0.219 119 G C 1.754 176.818 174.900 0.273 0.000 1.135 119 G CA 1.587 46.833 45.100 0.243 0.000 0.767 119 G HN 0.560 nan 8.290 nan 0.000 0.550 120 T N 0.793 115.494 114.554 0.245 0.000 2.777 120 T HA -0.096 4.256 4.350 0.003 0.000 0.266 120 T C 2.563 177.228 174.700 -0.060 0.000 1.040 120 T CA 1.160 63.354 62.100 0.156 0.000 1.141 120 T CB -0.215 68.797 68.868 0.239 0.000 0.868 120 T HN 0.076 nan 8.240 nan 0.000 0.444 121 V N 1.322 121.245 119.914 0.016 0.000 2.343 121 V HA -0.147 3.974 4.120 0.003 0.000 0.247 121 V C 2.663 178.626 176.094 -0.218 0.000 1.051 121 V CA 1.280 63.551 62.300 -0.047 0.000 1.036 121 V CB -0.721 31.148 31.823 0.077 0.000 0.654 121 V HN 0.313 nan 8.190 nan 0.000 0.451 122 V N 0.981 120.795 119.914 -0.166 0.000 2.343 122 V HA -0.196 3.926 4.120 0.003 0.000 0.247 122 V C 2.661 178.443 176.094 -0.520 0.000 1.051 122 V CA 2.210 64.365 62.300 -0.241 0.000 1.036 122 V CB -1.440 30.343 31.823 -0.067 0.000 0.654 122 V HN 0.614 nan 8.190 nan 0.000 0.451 123 G N -0.454 107.780 108.800 -0.944 0.000 2.442 123 G HA2 -0.219 3.743 3.960 0.003 0.000 0.219 123 G HA3 -0.219 3.743 3.960 0.003 0.000 0.219 123 G C 1.752 176.110 174.900 -0.903 0.000 1.141 123 G CA 1.073 45.047 45.100 -1.877 0.000 0.763 123 G HN 0.616 nan 8.290 nan 0.000 0.554 124 A N 0.567 123.052 122.820 -0.558 0.000 1.902 124 A HA 0.114 4.435 4.320 0.003 0.000 0.217 124 A C 2.396 179.811 177.584 -0.281 0.000 1.181 124 A CA 1.208 53.068 52.037 -0.296 0.000 0.623 124 A CB -0.361 18.570 19.000 -0.115 0.000 0.818 124 A HN 0.358 nan 8.150 nan 0.000 0.443 125 L N -0.577 120.407 121.223 -0.398 0.000 2.217 125 L HA -0.101 4.240 4.340 0.003 0.000 0.211 125 L C 2.370 179.111 176.870 -0.215 0.000 1.107 125 L CA 0.499 55.140 54.840 -0.331 0.000 0.783 125 L CB -0.365 41.457 42.059 -0.395 0.000 0.919 125 L HN 0.229 nan 8.230 nan 0.000 0.442 126 V N -0.370 119.398 119.914 -0.243 0.000 2.427 126 V HA -0.247 3.875 4.120 0.003 0.000 0.248 126 V C 2.048 178.102 176.094 -0.068 0.000 1.051 126 V CA 1.681 63.906 62.300 -0.125 0.000 1.048 126 V CB -0.437 31.334 31.823 -0.087 0.000 0.666 126 V HN 0.432 nan 8.190 nan 0.000 0.456 127 D N 0.138 120.477 120.400 -0.102 0.000 2.144 127 D HA -0.160 4.482 4.640 0.003 0.000 0.199 127 D C 2.055 178.345 176.300 -0.016 0.000 0.984 127 D CA 1.175 55.153 54.000 -0.038 0.000 0.834 127 D CB -0.123 40.649 40.800 -0.047 0.000 0.955 127 D HN 0.571 nan 8.370 nan 0.000 0.465 128 E N -0.189 119.993 120.200 -0.029 0.000 2.482 128 E HA 0.109 4.461 4.350 0.003 0.000 0.196 128 E C 1.219 177.820 176.600 0.003 0.000 1.047 128 E CA 0.404 56.804 56.400 0.001 0.000 0.869 128 E CB 0.220 29.930 29.700 0.017 0.000 0.836 128 E HN 0.278 nan 8.360 nan 0.000 0.520 129 G N 2.005 110.801 108.800 -0.006 0.000 2.143 129 G HA2 -0.347 3.615 3.960 0.003 0.000 0.248 129 G HA3 -0.347 3.615 3.960 0.003 0.000 0.248 129 G C 0.836 175.746 174.900 0.017 0.000 0.991 129 G CA 0.486 45.594 45.100 0.013 0.000 0.689 129 G HN 0.271 nan 8.290 nan 0.000 0.522 130 R N -0.785 119.705 120.500 -0.017 0.000 2.246 130 R HA 0.394 4.736 4.340 0.003 0.000 0.199 130 R C 0.851 177.117 176.300 -0.057 0.000 0.984 130 R CA 0.651 56.741 56.100 -0.017 0.000 1.015 130 R CB 0.517 30.788 30.300 -0.049 0.000 0.930 130 R HN 0.488 nan 8.270 nan 0.000 0.475 131 I N 0.893 121.405 120.570 -0.098 0.000 2.499 131 I HA 0.136 4.308 4.170 0.003 0.000 0.288 131 I C -1.285 174.837 176.117 0.010 0.000 1.048 131 I CA -0.973 60.220 61.300 -0.179 0.000 1.062 131 I CB 2.469 40.276 38.000 -0.321 0.000 1.238 131 I HN -0.180 nan 8.210 nan 0.000 0.426 132 D N 8.386 128.882 120.400 0.160 0.000 2.441 132 D HA 0.353 4.994 4.640 0.003 0.000 0.231 132 D C -1.958 174.442 176.300 0.168 0.000 1.073 132 D CA -2.308 51.785 54.000 0.155 0.000 0.850 132 D CB 2.129 43.024 40.800 0.159 0.000 1.062 132 D HN 0.104 nan 8.370 nan 0.000 0.524 133 P HA -0.106 nan 4.420 nan 0.000 0.220 133 P C 0.878 178.246 177.300 0.113 0.000 1.144 133 P CA 1.008 64.188 63.100 0.132 0.000 0.800 133 P CB 0.303 32.091 31.700 0.147 0.000 0.772 134 A N -1.624 121.255 122.820 0.097 0.000 2.067 134 A HA -0.083 4.239 4.320 0.003 0.000 0.217 134 A C 1.345 178.966 177.584 0.062 0.000 1.156 134 A CA 0.789 52.866 52.037 0.068 0.000 0.683 134 A CB -0.616 18.414 19.000 0.051 0.000 0.808 134 A HN 0.119 nan 8.150 nan 0.000 0.455 135 Q N 0.510 120.364 119.800 0.090 0.000 2.394 135 Q HA 0.242 4.583 4.340 0.003 0.000 0.248 135 Q C -2.423 173.608 176.000 0.051 0.000 0.992 135 Q CA -2.017 53.815 55.803 0.048 0.000 0.888 135 Q CB 0.310 29.066 28.738 0.031 0.000 1.257 135 Q HN 0.297 nan 8.270 nan 0.000 0.462 136 P HA 0.022 nan 4.420 nan 0.000 0.274 136 P C 0.717 178.018 177.300 0.001 0.000 1.231 136 P CA -0.110 62.985 63.100 -0.008 0.000 0.790 136 P CB 0.822 32.496 31.700 -0.044 0.000 0.951 137 V N 2.145 122.080 119.914 0.036 0.000 2.324 137 V HA -0.261 3.860 4.120 0.003 0.000 0.250 137 V C 2.600 178.664 176.094 -0.049 0.000 1.060 137 V CA 3.051 65.374 62.300 0.038 0.000 1.042 137 V CB -2.059 29.773 31.823 0.016 0.000 0.650 137 V HN 0.734 nan 8.190 nan 0.000 0.450 138 T N -1.522 112.977 114.554 -0.091 0.000 3.025 138 T HA -0.203 4.148 4.350 0.003 0.000 0.270 138 T C 1.595 176.178 174.700 -0.196 0.000 1.126 138 T CA 1.434 63.450 62.100 -0.141 0.000 1.105 138 T CB -0.297 68.505 68.868 -0.110 0.000 0.884 138 T HN 0.517 nan 8.240 nan 0.000 0.522 139 E N 0.614 120.646 120.200 -0.279 0.000 2.208 139 E HA -0.064 4.287 4.350 0.003 0.000 0.193 139 E C 1.038 177.283 176.600 -0.593 0.000 0.988 139 E CA 1.107 57.222 56.400 -0.476 0.000 0.828 139 E CB -0.348 28.944 29.700 -0.680 0.000 0.763 139 E HN 0.774 nan 8.360 nan 0.000 0.478 140 Y N -1.504 118.723 120.300 -0.122 0.000 2.558 140 Y HA 0.321 4.873 4.550 0.003 0.000 0.273 140 Y C 0.420 176.187 175.900 -0.222 0.000 1.100 140 Y CA -0.050 57.968 58.100 -0.137 0.000 1.276 140 Y CB 1.050 39.439 38.460 -0.118 0.000 1.196 140 Y HN -0.188 nan 8.280 nan 0.000 0.527 141 V N 2.279 122.080 119.914 -0.189 0.000 2.313 141 V HA 0.223 4.345 4.120 0.003 0.000 0.262 141 V C -2.094 173.797 176.094 -0.339 0.000 1.011 141 V CA -1.371 60.669 62.300 -0.433 0.000 0.858 141 V CB 1.120 32.411 31.823 -0.887 0.000 1.104 141 V HN -0.005 nan 8.190 nan 0.000 0.456 142 P HA -0.132 nan 4.420 nan 0.000 0.218 142 P C 1.265 178.475 177.300 -0.149 0.000 1.148 142 P CA 1.062 64.065 63.100 -0.163 0.000 0.822 142 P CB 0.408 32.034 31.700 -0.124 0.000 0.784 143 E N -0.950 119.149 120.200 -0.169 0.000 2.401 143 E HA -0.077 4.274 4.350 0.003 0.000 0.199 143 E C 1.464 178.006 176.600 -0.096 0.000 1.023 143 E CA 0.571 56.916 56.400 -0.091 0.000 0.859 143 E CB -0.904 28.802 29.700 0.009 0.000 0.780 143 E HN 0.290 nan 8.360 nan 0.000 0.523 144 L N 0.090 121.192 121.223 -0.200 0.000 2.591 144 L HA 0.204 4.546 4.340 0.003 0.000 0.228 144 L C 0.682 177.521 176.870 -0.052 0.000 1.133 144 L CA -0.534 54.231 54.840 -0.125 0.000 0.880 144 L CB -0.168 41.767 42.059 -0.207 0.000 1.033 144 L HN 0.018 nan 8.230 nan 0.000 0.450 145 A N -0.269 122.513 122.820 -0.064 0.000 2.498 145 A HA 0.402 4.723 4.320 0.003 0.000 0.239 145 A C 1.438 179.005 177.584 -0.028 0.000 1.068 145 A CA 0.682 52.692 52.037 -0.046 0.000 0.766 145 A CB -0.029 18.940 19.000 -0.052 0.000 1.003 145 A HN 0.540 nan 8.150 nan 0.000 0.497 146 G N 0.644 109.427 108.800 -0.029 0.000 2.199 146 G HA2 -0.169 3.793 3.960 0.003 0.000 0.254 146 G HA3 -0.169 3.793 3.960 0.003 0.000 0.254 146 G C 0.591 175.475 174.900 -0.027 0.000 0.982 146 G CA 1.113 46.198 45.100 -0.026 0.000 0.632 146 G HN 2.180 nan 8.290 nan 0.000 0.529 147 S N -1.585 114.103 115.700 -0.021 0.000 0.000 147 S HA 0.689 5.161 4.470 0.003 0.000 0.000 147 S C 1.213 175.765 174.600 -0.081 0.000 0.000 147 S CA 0.304 58.486 58.200 -0.029 0.000 0.000 147 S CB 1.822 65.043 63.200 0.035 0.000 0.000 147 S HN 1.202 nan 8.310 nan 0.000 0.000 148 V N 0.368 120.178 119.914 -0.174 0.000 2.867 148 V HA -0.042 4.080 4.120 0.003 0.000 0.260 148 V C 0.737 176.589 176.094 -0.403 0.000 1.099 148 V CA 1.397 63.510 62.300 -0.312 0.000 1.122 148 V CB -1.207 30.354 31.823 -0.438 0.000 0.708 148 V HN 0.816 nan 8.190 nan 0.000 0.490 149 Y N -0.481 119.771 120.300 -0.080 0.000 2.461 149 Y HA 0.296 4.847 4.550 0.002 0.000 0.277 149 Y C 0.851 176.701 175.900 -0.083 0.000 1.182 149 Y CA -0.370 57.680 58.100 -0.083 0.000 1.276 149 Y CB 0.028 38.431 38.460 -0.094 0.000 1.087 149 Y HN 0.244 nan 8.280 nan 0.000 0.519 150 D N 0.012 120.413 120.400 0.003 0.000 2.411 150 D HA 0.401 5.043 4.640 0.003 0.000 0.225 150 D C 0.967 177.247 176.300 -0.033 0.000 1.156 150 D CA 0.842 54.830 54.000 -0.020 0.000 0.874 150 D CB 0.520 41.300 40.800 -0.033 0.000 1.034 150 D HN 0.451 nan 8.370 nan 0.000 0.502 151 G N 4.677 113.463 108.800 -0.024 0.000 3.031 151 G HA2 -0.175 3.787 3.960 0.003 0.000 0.198 151 G HA3 -0.175 3.787 3.960 0.003 0.000 0.198 151 G C -1.980 172.911 174.900 -0.013 0.000 1.242 151 G CA -0.528 44.555 45.100 -0.027 0.000 0.878 151 G HN 0.531 nan 8.290 nan 0.000 0.493 152 P HA 0.432 nan 4.420 nan 0.000 0.269 152 P C 0.363 177.686 177.300 0.039 0.000 1.215 152 P CA 0.655 63.764 63.100 0.014 0.000 0.780 152 P CB 1.094 32.803 31.700 0.016 0.000 0.898 153 S N 0.111 115.837 115.700 0.044 0.000 2.652 153 S HA 0.173 4.645 4.470 0.003 0.000 0.270 153 S C 1.196 175.846 174.600 0.083 0.000 1.243 153 S CA -0.692 57.544 58.200 0.059 0.000 0.999 153 S CB 0.518 63.749 63.200 0.052 0.000 0.973 153 S HN 0.141 nan 8.310 nan 0.000 0.544 154 V N 1.154 121.131 119.914 0.105 0.000 2.407 154 V HA -0.118 4.003 4.120 0.003 0.000 0.248 154 V C 2.307 178.461 176.094 0.099 0.000 1.055 154 V CA 1.727 64.089 62.300 0.104 0.000 1.049 154 V CB -1.065 30.829 31.823 0.119 0.000 0.662 154 V HN 0.820 nan 8.190 nan 0.000 0.455 155 L N 0.046 121.327 121.223 0.097 0.000 2.083 155 L HA -0.178 4.163 4.340 0.003 0.000 0.209 155 L C 2.406 179.325 176.870 0.082 0.000 1.083 155 L CA 1.859 56.754 54.840 0.091 0.000 0.752 155 L CB -0.694 41.408 42.059 0.072 0.000 0.899 155 L HN 0.348 nan 8.230 nan 0.000 0.433 156 Q N -1.456 118.387 119.800 0.072 0.000 2.224 156 Q HA -0.135 4.207 4.340 0.003 0.000 0.203 156 Q C 2.114 178.157 176.000 0.072 0.000 0.970 156 Q CA 1.474 57.315 55.803 0.063 0.000 0.865 156 Q CB -0.063 28.701 28.738 0.043 0.000 0.922 156 Q HN 0.465 nan 8.270 nan 0.000 0.445 157 V N 0.723 120.690 119.914 0.090 0.000 2.346 157 V HA -0.218 3.904 4.120 0.003 0.000 0.244 157 V C 2.127 178.277 176.094 0.093 0.000 1.037 157 V CA 1.256 63.612 62.300 0.094 0.000 1.029 157 V CB -0.412 31.460 31.823 0.081 0.000 0.663 157 V HN 0.326 nan 8.190 nan 0.000 0.454 158 L N 0.057 121.348 121.223 0.114 0.000 2.042 158 L HA -0.212 4.130 4.340 0.003 0.000 0.210 158 L C 1.910 178.902 176.870 0.204 0.000 1.076 158 L CA 1.595 56.526 54.840 0.152 0.000 0.749 158 L CB -0.472 41.684 42.059 0.162 0.000 0.893 158 L HN 0.365 nan 8.230 nan 0.000 0.432 159 D N -1.023 119.485 120.400 0.181 0.000 2.339 159 D HA 0.071 4.712 4.640 0.003 0.000 0.217 159 D C 0.817 177.274 176.300 0.261 0.000 1.050 159 D CA 0.177 54.336 54.000 0.266 0.000 0.856 159 D CB 0.312 41.209 40.800 0.163 0.000 0.922 159 D HN 0.144 nan 8.370 nan 0.000 0.518 160 M N 0.201 119.863 119.600 0.103 0.000 2.253 160 M HA -0.269 4.213 4.480 0.003 0.000 0.195 160 M C -0.520 175.707 176.300 -0.121 0.000 0.512 160 M CA 0.673 55.908 55.300 -0.108 0.000 0.442 160 M CB -1.824 30.545 32.600 -0.384 0.000 1.189 160 M HN 0.106 nan 8.290 nan 0.000 0.923 161 Q N 0.572 120.359 119.800 -0.022 0.000 2.404 161 Q HA 0.559 4.900 4.340 0.003 0.000 0.368 161 Q C -0.454 175.516 176.000 -0.050 0.000 0.939 161 Q CA -0.008 55.789 55.803 -0.011 0.000 1.099 161 Q CB 0.749 29.519 28.738 0.053 0.000 1.284 161 Q HN 0.595 nan 8.270 nan 0.000 0.421 162 I N -0.090 120.414 120.570 -0.110 0.000 2.466 162 I HA 0.232 4.403 4.170 0.003 0.000 0.289 162 I C -0.107 175.910 176.117 -0.168 0.000 1.026 162 I CA -0.837 60.383 61.300 -0.133 0.000 1.078 162 I CB 2.199 40.100 38.000 -0.164 0.000 1.249 162 I HN -0.014 nan 8.210 nan 0.000 0.429 163 S N 6.975 122.591 115.700 -0.139 0.000 2.481 163 S HA 0.593 5.065 4.470 0.003 0.000 0.276 163 S C -0.515 173.992 174.600 -0.155 0.000 1.247 163 S CA -0.111 58.013 58.200 -0.126 0.000 1.053 163 S CB -0.107 63.042 63.200 -0.086 0.000 0.925 163 S HN 0.398 nan 8.310 nan 0.000 0.491 164 I N 3.340 123.823 120.570 -0.145 0.000 2.647 164 I HA 0.273 4.445 4.170 0.003 0.000 0.295 164 I C -0.751 175.339 176.117 -0.045 0.000 1.078 164 I CA -0.900 60.318 61.300 -0.137 0.000 1.048 164 I CB 2.118 40.004 38.000 -0.189 0.000 1.239 164 I HN 0.445 nan 8.210 nan 0.000 0.421 165 D N 5.535 125.919 120.400 -0.027 0.000 2.508 165 D HA 0.105 4.746 4.640 0.003 0.000 0.224 165 D C -1.417 174.938 176.300 0.091 0.000 1.171 165 D CA 0.496 54.504 54.000 0.013 0.000 1.006 165 D CB -0.170 40.622 40.800 -0.014 0.000 1.073 165 D HN 0.413 nan 8.370 nan 0.000 0.513 166 Y N 2.431 122.703 120.300 -0.045 0.000 2.307 166 Y HA 0.217 4.769 4.550 0.003 0.000 0.323 166 Y C -1.034 174.861 175.900 -0.008 0.000 1.100 166 Y CA -1.086 57.008 58.100 -0.010 0.000 1.140 166 Y CB 0.830 39.280 38.460 -0.016 0.000 1.159 166 Y HN 0.167 nan 8.280 nan 0.000 0.436 167 N N 4.720 123.431 118.700 0.019 0.000 2.415 167 N HA 0.018 4.759 4.740 0.003 0.000 0.246 167 N C 0.040 175.559 175.510 0.015 0.000 1.078 167 N CA -0.072 52.994 53.050 0.026 0.000 0.942 167 N CB 0.810 39.276 38.487 -0.036 0.000 1.140 167 N HN 0.789 nan 8.380 nan 0.000 0.501 168 E N 2.859 123.145 120.200 0.143 0.000 2.301 168 E HA -0.041 4.311 4.350 0.003 0.000 0.195 168 E C -0.700 175.673 176.600 -0.379 0.000 1.171 168 E CA -0.145 56.276 56.400 0.035 0.000 1.142 168 E CB -0.217 29.549 29.700 0.110 0.000 1.218 168 E HN 0.444 nan 8.360 nan 0.000 0.448 169 D N 0.278 120.551 120.400 -0.212 0.000 2.453 169 D HA -0.043 4.599 4.640 0.003 0.000 0.223 169 D C 0.207 176.434 176.300 -0.122 0.000 1.183 169 D CA -0.155 53.738 54.000 -0.177 0.000 0.933 169 D CB 0.075 40.853 40.800 -0.037 0.000 1.038 169 D HN 0.235 nan 8.370 nan 0.000 0.513 170 Y N 1.752 122.148 120.300 0.159 0.000 2.040 170 Y HA -0.315 4.237 4.550 0.003 0.000 0.275 170 Y C 2.530 178.509 175.900 0.131 0.000 1.171 170 Y CA 1.509 59.705 58.100 0.160 0.000 1.123 170 Y CB -1.263 37.315 38.460 0.197 0.000 0.963 170 Y HN 0.377 nan 8.280 nan 0.000 0.493 171 V N -1.637 118.442 119.914 0.275 0.000 3.241 171 V HA -0.073 4.048 4.120 0.003 0.000 0.269 171 V C 0.334 176.500 176.094 0.121 0.000 1.151 171 V CA 1.173 63.585 62.300 0.187 0.000 1.158 171 V CB -0.690 31.236 31.823 0.172 0.000 0.764 171 V HN 0.214 nan 8.190 nan 0.000 0.508 172 D N 2.192 122.649 120.400 0.095 0.000 2.316 172 D HA 0.261 4.903 4.640 0.003 0.000 0.245 172 D C -1.322 175.009 176.300 0.051 0.000 1.171 172 D CA -2.500 51.535 54.000 0.058 0.000 0.856 172 D CB 1.857 42.676 40.800 0.032 0.000 1.090 172 D HN 0.214 nan 8.370 nan 0.000 0.476 173 P HA -0.028 nan 4.420 nan 0.000 0.234 173 P C 0.468 177.783 177.300 0.026 0.000 1.167 173 P CA 0.416 63.540 63.100 0.041 0.000 0.763 173 P CB 0.438 32.162 31.700 0.040 0.000 0.835 174 A N -0.222 122.608 122.820 0.018 0.000 2.229 174 A HA 0.192 4.514 4.320 0.003 0.000 0.211 174 A C 1.261 178.839 177.584 -0.010 0.000 1.193 174 A CA 0.144 52.186 52.037 0.009 0.000 0.879 174 A CB -0.592 18.415 19.000 0.011 0.000 0.911 174 A HN 0.299 nan 8.150 nan 0.000 0.492 175 S N 0.154 115.840 115.700 -0.023 0.000 2.580 175 S HA 0.125 4.597 4.470 0.003 0.000 0.266 175 S C 0.541 175.068 174.600 -0.122 0.000 1.354 175 S CA 0.289 58.446 58.200 -0.071 0.000 1.008 175 S CB 0.615 63.768 63.200 -0.078 0.000 0.898 175 S HN 0.284 nan 8.310 nan 0.000 0.555 176 E N 0.192 120.241 120.200 -0.252 0.000 2.268 176 E HA -0.035 4.317 4.350 0.003 0.000 0.195 176 E C 1.804 178.129 176.600 -0.458 0.000 0.995 176 E CA 0.660 56.859 56.400 -0.335 0.000 0.836 176 E CB -0.396 28.953 29.700 -0.586 0.000 0.763 176 E HN 0.520 nan 8.360 nan 0.000 0.491 177 V N 0.439 120.069 119.914 -0.473 0.000 2.427 177 V HA -0.259 3.863 4.120 0.003 0.000 0.248 177 V C 1.814 177.911 176.094 0.007 0.000 1.051 177 V CA 1.708 63.934 62.300 -0.122 0.000 1.048 177 V CB -0.072 31.775 31.823 0.039 0.000 0.666 177 V HN 0.296 nan 8.190 nan 0.000 0.456 178 Q N -0.706 119.082 119.800 -0.020 0.000 2.123 178 Q HA -0.138 4.204 4.340 0.003 0.000 0.199 178 Q C 2.220 178.195 176.000 -0.042 0.000 0.966 178 Q CA 2.052 57.863 55.803 0.014 0.000 0.845 178 Q CB -0.446 28.306 28.738 0.024 0.000 0.907 178 Q HN 0.640 nan 8.270 nan 0.000 0.439 179 T N -0.019 114.484 114.554 -0.086 0.000 2.788 179 T HA -0.168 4.184 4.350 0.003 0.000 0.268 179 T C 1.623 176.078 174.700 -0.408 0.000 1.044 179 T CA 1.320 63.342 62.100 -0.131 0.000 1.139 179 T CB -0.324 68.552 68.868 0.014 0.000 0.867 179 T HN 0.475 nan 8.240 nan 0.000 0.454 180 H N 0.708 119.323 119.070 -0.758 0.000 2.321 180 H HA -0.117 4.440 4.556 0.003 0.000 0.300 180 H C 1.888 176.982 175.328 -0.391 0.000 1.087 180 H CA 1.175 56.611 56.048 -1.021 0.000 1.319 180 H CB 0.157 29.651 29.762 -0.446 0.000 1.379 180 H HN 0.184 nan 8.280 nan 0.000 0.501 181 D N 0.069 120.396 120.400 -0.122 0.000 2.117 181 D HA -0.121 4.521 4.640 0.003 0.000 0.197 181 D C 2.371 178.615 176.300 -0.093 0.000 0.987 181 D CA 0.972 54.898 54.000 -0.123 0.000 0.829 181 D CB -0.157 40.670 40.800 0.044 0.000 0.961 181 D HN 0.395 nan 8.370 nan 0.000 0.460 182 R N 0.305 120.763 120.500 -0.071 0.000 2.092 182 R HA 0.006 4.348 4.340 0.003 0.000 0.231 182 R C 2.317 178.584 176.300 -0.055 0.000 1.119 182 R CA 1.013 57.087 56.100 -0.043 0.000 0.970 182 R CB -0.234 30.051 30.300 -0.025 0.000 0.864 182 R HN 0.046 nan 8.270 nan 0.000 0.440 183 S N 0.602 116.244 115.700 -0.097 0.000 2.423 183 S HA -0.059 4.412 4.470 0.003 0.000 0.231 183 S C 1.790 176.369 174.600 -0.034 0.000 1.014 183 S CA 1.150 59.317 58.200 -0.056 0.000 0.965 183 S CB 0.158 63.309 63.200 -0.081 0.000 0.785 183 S HN 0.449 nan 8.310 nan 0.000 0.495 184 A N -0.020 122.758 122.820 -0.071 0.000 2.267 184 A HA 0.560 4.882 4.320 0.003 0.000 0.213 184 A C 1.567 179.082 177.584 -0.115 0.000 1.192 184 A CA 0.677 52.651 52.037 -0.106 0.000 0.851 184 A CB -0.300 18.544 19.000 -0.261 0.000 0.881 184 A HN 0.808 nan 8.150 nan 0.000 0.494 185 G N -2.845 105.916 108.800 -0.064 0.000 2.159 185 G HA2 -0.255 3.706 3.960 0.003 0.000 0.227 185 G HA3 -0.255 3.706 3.960 0.003 0.000 0.227 185 G C 0.424 175.349 174.900 0.043 0.000 0.986 185 G CA 0.365 45.460 45.100 -0.009 0.000 0.651 185 G HN 0.392 nan 8.290 nan 0.000 0.523 186 W N 0.733 121.842 121.300 -0.318 0.000 2.770 186 W HA 0.445 5.107 4.660 0.003 0.000 0.256 186 W C 1.609 178.022 176.519 -0.177 0.000 1.291 186 W CA 0.598 57.759 57.345 -0.306 0.000 1.396 186 W CB 0.206 29.404 29.460 -0.437 0.000 1.114 186 W HN 0.230 nan 8.180 nan 0.000 0.637 187 R N -1.486 119.052 120.500 0.063 0.000 2.836 187 R HA 0.353 4.695 4.340 0.003 0.000 0.269 187 R C -0.320 175.986 176.300 0.009 0.000 1.010 187 R CA -0.792 55.324 56.100 0.027 0.000 0.930 187 R CB 1.351 31.678 30.300 0.046 0.000 1.218 187 R HN -0.406 nan 8.270 nan 0.000 0.473 188 T N 2.381 116.939 114.554 0.006 0.000 2.888 188 T HA 0.099 4.451 4.350 0.003 0.000 0.301 188 T C 0.385 175.095 174.700 0.017 0.000 1.001 188 T CA 0.083 62.188 62.100 0.009 0.000 1.147 188 T CB 0.219 69.093 68.868 0.010 0.000 0.931 188 T HN 0.204 nan 8.240 nan 0.000 0.541 189 R N 2.379 122.891 120.500 0.020 0.000 2.643 189 R HA 0.294 4.636 4.340 0.003 0.000 0.270 189 R C 0.525 176.850 176.300 0.041 0.000 1.061 189 R CA -0.020 56.096 56.100 0.026 0.000 1.107 189 R CB 0.564 30.883 30.300 0.031 0.000 0.999 189 R HN 0.518 nan 8.270 nan 0.000 0.460 190 R N 0.548 121.075 120.500 0.046 0.000 2.732 190 R HA 0.167 4.509 4.340 0.003 0.000 0.278 190 R C -0.545 175.811 176.300 0.094 0.000 0.976 190 R CA -1.102 55.039 56.100 0.068 0.000 0.963 190 R CB 1.158 31.491 30.300 0.054 0.000 1.150 190 R HN 0.526 nan 8.270 nan 0.000 0.478 191 H N -0.009 119.074 119.070 0.021 0.000 2.964 191 H HA 0.120 4.677 4.556 0.002 0.000 0.328 191 H C 1.166 176.510 175.328 0.027 0.000 1.030 191 H CA 2.018 58.079 56.048 0.023 0.000 1.445 191 H CB 0.472 30.246 29.762 0.020 0.000 1.449 191 H HN 0.821 nan 8.280 nan 0.000 0.581 192 G N 3.850 112.395 108.800 -0.424 0.000 2.213 192 G HA2 -0.259 3.702 3.960 0.003 0.000 0.236 192 G HA3 -0.259 3.702 3.960 0.003 0.000 0.236 192 G C 0.106 174.947 174.900 -0.099 0.000 0.991 192 G CA 0.097 45.027 45.100 -0.283 0.000 0.629 192 G HN 0.694 nan 8.290 nan 0.000 0.517 193 D N 2.089 122.462 120.400 -0.045 0.000 2.378 193 D HA 0.424 5.066 4.640 0.003 0.000 0.238 193 D C -1.748 174.566 176.300 0.023 0.000 1.180 193 D CA -0.614 53.392 54.000 0.010 0.000 0.895 193 D CB 0.409 41.219 40.800 0.017 0.000 1.192 193 D HN 0.155 nan 8.370 nan 0.000 0.438 194 P HA 0.056 nan 4.420 nan 0.000 0.267 194 P C -0.009 177.322 177.300 0.053 0.000 1.200 194 P CA -0.100 63.051 63.100 0.085 0.000 0.772 194 P CB 0.605 32.413 31.700 0.180 0.000 0.855 195 A N 2.341 125.185 122.820 0.041 0.000 1.969 195 A HA -0.057 4.264 4.320 0.003 0.000 0.218 195 A C 0.551 178.145 177.584 0.016 0.000 1.169 195 A CA 1.875 53.929 52.037 0.027 0.000 0.635 195 A CB -0.856 18.161 19.000 0.028 0.000 0.810 195 A HN 0.741 nan 8.150 nan 0.000 0.445 196 D N -5.785 114.621 120.400 0.011 0.000 2.759 196 D HA 0.335 4.977 4.640 0.003 0.000 0.321 196 D C 0.413 176.681 176.300 -0.054 0.000 1.267 196 D CA 0.115 54.089 54.000 -0.044 0.000 0.933 196 D CB -0.107 40.636 40.800 -0.095 0.000 1.431 196 D HN -0.200 nan 8.370 nan 0.000 0.504 197 T N -1.033 113.420 114.554 -0.168 0.000 2.777 197 T HA -0.115 4.236 4.350 0.003 0.000 0.266 197 T C 1.324 175.879 174.700 -0.241 0.000 1.040 197 T CA 1.428 63.465 62.100 -0.106 0.000 1.141 197 T CB -0.604 68.249 68.868 -0.025 0.000 0.868 197 T HN 0.359 nan 8.240 nan 0.000 0.444 198 Y N 1.614 121.600 120.300 -0.524 0.000 2.097 198 Y HA -0.127 4.425 4.550 0.002 0.000 0.282 198 Y C 2.624 178.366 175.900 -0.263 0.000 1.152 198 Y CA 0.933 58.544 58.100 -0.816 0.000 1.136 198 Y CB -0.686 37.047 38.460 -1.212 0.000 0.975 198 Y HN 0.284 nan 8.280 nan 0.000 0.498 199 E N -0.324 119.901 120.200 0.041 0.000 2.085 199 E HA -0.259 4.093 4.350 0.003 0.000 0.194 199 E C 2.109 178.783 176.600 0.123 0.000 0.994 199 E CA 1.301 57.761 56.400 0.100 0.000 0.801 199 E CB -0.405 29.346 29.700 0.085 0.000 0.743 199 E HN 0.420 nan 8.360 nan 0.000 0.453 200 F N 1.443 121.393 119.950 0.001 0.000 2.095 200 F HA -0.208 4.320 4.527 0.002 0.000 0.298 200 F C 1.888 177.712 175.800 0.040 0.000 1.104 200 F CA 1.483 59.488 58.000 0.009 0.000 1.232 200 F CB -0.363 38.629 39.000 -0.012 0.000 0.987 200 F HN -0.005 nan 8.300 nan 0.000 0.475 201 L N 0.123 121.288 121.223 -0.095 0.000 2.079 201 L HA -0.240 4.101 4.340 0.003 0.000 0.210 201 L C 2.549 179.418 176.870 -0.002 0.000 1.081 201 L CA 1.912 56.692 54.840 -0.099 0.000 0.752 201 L CB -1.473 40.682 42.059 0.160 0.000 0.896 201 L HN 0.379 nan 8.230 nan 0.000 0.433 202 T N -4.464 110.146 114.554 0.093 0.000 3.051 202 T HA -0.118 4.234 4.350 0.003 0.000 0.269 202 T C 1.646 176.344 174.700 -0.003 0.000 1.127 202 T CA 1.215 63.372 62.100 0.095 0.000 1.107 202 T CB -0.596 68.359 68.868 0.146 0.000 0.898 202 T HN 0.487 nan 8.240 nan 0.000 0.517 203 T N -0.275 114.221 114.554 -0.097 0.000 3.100 203 T HA 0.350 4.702 4.350 0.003 0.000 0.253 203 T C 0.657 175.266 174.700 -0.152 0.000 1.118 203 T CA -0.442 61.590 62.100 -0.112 0.000 1.058 203 T CB -0.570 68.232 68.868 -0.109 0.000 0.953 203 T HN 0.399 nan 8.240 nan 0.000 0.515 204 L N 2.158 123.265 121.223 -0.194 0.000 2.416 204 L HA 0.488 4.830 4.340 0.003 0.000 0.272 204 L C 0.661 177.453 176.870 -0.130 0.000 1.161 204 L CA -0.561 54.178 54.840 -0.168 0.000 0.845 204 L CB 0.417 42.383 42.059 -0.155 0.000 1.119 204 L HN 0.112 nan 8.230 nan 0.000 0.464 205 R N 1.613 122.041 120.500 -0.120 0.000 2.888 205 R HA 0.838 5.179 4.340 0.003 0.000 0.264 205 R C -0.399 175.827 176.300 -0.124 0.000 1.045 205 R CA -0.841 55.190 56.100 -0.115 0.000 0.962 205 R CB 2.072 32.327 30.300 -0.076 0.000 1.210 205 R HN 0.786 nan 8.270 nan 0.000 0.479 206 G N -0.441 108.287 108.800 -0.120 0.000 2.608 206 G HA2 0.234 4.195 3.960 0.003 0.000 0.291 206 G HA3 0.234 4.195 3.960 0.003 0.000 0.291 206 G C -0.570 174.278 174.900 -0.086 0.000 1.425 206 G CA -0.548 44.486 45.100 -0.112 0.000 0.787 206 G HN 0.504 nan 8.290 nan 0.000 0.484 207 D N -1.595 118.763 120.400 -0.071 0.000 2.363 207 D HA 0.276 4.918 4.640 0.003 0.000 0.226 207 D C 1.703 177.968 176.300 -0.057 0.000 1.020 207 D CA 1.190 55.157 54.000 -0.055 0.000 0.892 207 D CB 0.115 40.890 40.800 -0.041 0.000 0.900 207 D HN 1.702 nan 8.370 nan 0.000 0.531 208 G N -0.115 108.641 108.800 -0.074 0.000 2.213 208 G HA2 -0.278 3.683 3.960 0.003 0.000 0.236 208 G HA3 -0.278 3.683 3.960 0.003 0.000 0.236 208 G C 0.438 175.302 174.900 -0.060 0.000 0.991 208 G CA 0.305 45.364 45.100 -0.069 0.000 0.629 208 G HN 0.863 nan 8.290 nan 0.000 0.517 209 S N 0.432 116.099 115.700 -0.055 0.000 2.592 209 S HA 0.725 5.197 4.470 0.003 0.000 0.271 209 S C 0.286 174.856 174.600 -0.050 0.000 1.326 209 S CA 1.033 59.207 58.200 -0.042 0.000 1.024 209 S CB 1.892 65.073 63.200 -0.032 0.000 0.921 209 S HN 1.774 nan 8.310 nan 0.000 0.527 210 T N -2.787 111.747 114.554 -0.034 0.000 2.778 210 T HA 0.793 5.144 4.350 0.003 0.000 0.293 210 T C 0.808 175.503 174.700 -0.007 0.000 1.144 210 T CA -0.241 61.841 62.100 -0.030 0.000 1.010 210 T CB 0.979 69.832 68.868 -0.025 0.000 1.325 210 T HN 1.951 nan 8.240 nan 0.000 0.515 211 G N 0.085 108.889 108.800 0.006 0.000 2.279 211 G HA2 -0.188 3.773 3.960 0.003 0.000 0.223 211 G HA3 -0.188 3.773 3.960 0.003 0.000 0.223 211 G C -0.074 174.855 174.900 0.048 0.000 1.015 211 G CA 0.301 45.417 45.100 0.027 0.000 0.621 211 G HN 1.086 nan 8.290 nan 0.000 0.506 212 E N 0.080 120.303 120.200 0.039 0.000 2.191 212 E HA 0.584 4.936 4.350 0.003 0.000 0.278 212 E C -0.457 176.189 176.600 0.076 0.000 0.972 212 E CA -1.205 55.238 56.400 0.071 0.000 0.804 212 E CB 0.730 30.461 29.700 0.051 0.000 1.110 212 E HN 0.202 nan 8.360 nan 0.000 0.394 213 F N 3.795 123.733 119.950 -0.020 0.000 2.578 213 F HA 0.059 4.588 4.527 0.003 0.000 0.376 213 F C -0.269 175.493 175.800 -0.063 0.000 1.085 213 F CA 0.598 58.556 58.000 -0.069 0.000 1.260 213 F CB 0.530 39.484 39.000 -0.077 0.000 1.095 213 F HN 0.446 nan 8.300 nan 0.000 0.573 214 Q N 6.671 125.924 119.800 -0.911 0.000 2.350 214 Q HA 0.129 4.470 4.340 0.003 0.000 0.255 214 Q C -1.833 173.592 176.000 -0.959 0.000 0.951 214 Q CA -0.910 54.456 55.803 -0.728 0.000 0.751 214 Q CB 0.895 29.424 28.738 -0.348 0.000 1.296 214 Q HN 0.755 nan 8.270 nan 0.000 0.453 215 Y N 3.161 122.783 120.300 -1.129 0.000 2.650 215 Y HA 0.212 4.764 4.550 0.003 0.000 0.331 215 Y C -0.870 174.798 175.900 -0.386 0.000 1.165 215 Y CA 0.203 57.874 58.100 -0.715 0.000 1.473 215 Y CB 0.546 38.892 38.460 -0.188 0.000 1.224 215 Y HN 0.662 nan 8.280 nan 0.000 0.533 216 C N 5.952 124.755 119.300 -0.828 0.000 2.599 216 C HA 0.317 4.779 4.460 0.003 0.000 0.354 216 C C 1.119 175.665 174.990 -0.739 0.000 1.092 216 C CA -0.404 58.152 59.018 -0.772 0.000 1.280 216 C CB 0.175 27.522 27.740 -0.654 0.000 1.829 216 C HN 0.988 nan 8.230 nan 0.000 0.454 217 S N 2.786 118.105 115.700 -0.636 0.000 2.440 217 S HA -0.122 4.350 4.470 0.003 0.000 0.238 217 S C 1.969 176.471 174.600 -0.165 0.000 1.010 217 S CA 1.502 59.498 58.200 -0.340 0.000 0.972 217 S CB 0.007 63.140 63.200 -0.112 0.000 0.774 217 S HN 1.034 nan 8.310 nan 0.000 0.501 218 A N 2.491 125.161 122.820 -0.250 0.000 1.972 218 A HA -0.133 4.189 4.320 0.003 0.000 0.219 218 A C 1.942 179.464 177.584 -0.104 0.000 1.169 218 A CA 1.225 53.194 52.037 -0.113 0.000 0.635 218 A CB -0.500 18.445 19.000 -0.092 0.000 0.810 218 A HN 0.430 nan 8.150 nan 0.000 0.446 219 N N 0.107 118.730 118.700 -0.127 0.000 2.104 219 N HA -0.126 4.616 4.740 0.003 0.000 0.190 219 N C 1.708 177.148 175.510 -0.118 0.000 1.024 219 N CA 2.062 55.062 53.050 -0.083 0.000 0.853 219 N CB -0.803 37.635 38.487 -0.082 0.000 1.008 219 N HN 0.516 nan 8.380 nan 0.000 0.424 220 T N 1.215 115.691 114.554 -0.129 0.000 2.788 220 T HA -0.085 4.267 4.350 0.003 0.000 0.268 220 T C 1.096 175.712 174.700 -0.140 0.000 1.044 220 T CA 1.133 63.158 62.100 -0.125 0.000 1.139 220 T CB -0.233 68.544 68.868 -0.153 0.000 0.867 220 T HN 0.171 nan 8.240 nan 0.000 0.454 221 D N 0.716 121.053 120.400 -0.105 0.000 2.219 221 D HA -0.013 4.629 4.640 0.003 0.000 0.205 221 D C 2.148 178.517 176.300 0.114 0.000 0.970 221 D CA 0.349 54.359 54.000 0.017 0.000 0.851 221 D CB -0.398 40.483 40.800 0.134 0.000 0.943 221 D HN 0.196 nan 8.370 nan 0.000 0.488 222 V N 0.749 120.640 119.914 -0.037 0.000 2.427 222 V HA -0.175 3.947 4.120 0.003 0.000 0.248 222 V C 2.509 178.597 176.094 -0.010 0.000 1.051 222 V CA 0.979 63.228 62.300 -0.085 0.000 1.048 222 V CB -0.316 31.181 31.823 -0.544 0.000 0.666 222 V HN 0.223 nan 8.190 nan 0.000 0.456 223 L N 0.045 121.240 121.223 -0.047 0.000 2.046 223 L HA -0.156 4.185 4.340 0.003 0.000 0.208 223 L C 2.727 179.600 176.870 0.006 0.000 1.077 223 L CA 1.620 56.443 54.840 -0.029 0.000 0.747 223 L CB -0.799 41.241 42.059 -0.032 0.000 0.896 223 L HN 0.365 nan 8.230 nan 0.000 0.432 224 A N -0.734 122.058 122.820 -0.047 0.000 1.933 224 A HA -0.255 4.066 4.320 0.003 0.000 0.218 224 A C 2.072 179.854 177.584 0.330 0.000 1.175 224 A CA 1.285 53.253 52.037 -0.114 0.000 0.628 224 A CB -0.889 17.715 19.000 -0.660 0.000 0.814 224 A HN 0.630 nan 8.150 nan 0.000 0.444 225 W N 0.820 122.227 121.300 0.179 0.000 2.358 225 W HA -0.125 4.537 4.660 0.002 0.000 0.303 225 W C 1.847 178.426 176.519 0.099 0.000 1.208 225 W CA 1.304 58.753 57.345 0.174 0.000 1.274 225 W CB -0.764 28.735 29.460 0.065 0.000 1.138 225 W HN 0.339 nan 8.180 nan 0.000 0.515 226 I N -0.186 120.506 120.570 0.204 0.000 2.226 226 I HA -0.340 3.832 4.170 0.003 0.000 0.245 226 I C 2.301 178.433 176.117 0.026 0.000 1.100 226 I CA 1.385 62.694 61.300 0.015 0.000 1.374 226 I CB -0.991 36.946 38.000 -0.105 0.000 1.057 226 I HN -0.299 nan 8.210 nan 0.000 0.413 227 V N 0.804 120.765 119.914 0.078 0.000 2.332 227 V HA -0.304 3.818 4.120 0.003 0.000 0.248 227 V C 2.372 178.559 176.094 0.155 0.000 1.055 227 V CA 2.017 64.363 62.300 0.077 0.000 1.038 227 V CB -0.651 31.279 31.823 0.177 0.000 0.651 227 V HN 0.463 nan 8.190 nan 0.000 0.450 228 E N -0.527 119.843 120.200 0.283 0.000 2.077 228 E HA -0.189 4.163 4.350 0.003 0.000 0.193 228 E C 2.510 179.241 176.600 0.218 0.000 0.989 228 E CA 0.819 57.396 56.400 0.295 0.000 0.800 228 E CB -0.171 29.775 29.700 0.411 0.000 0.746 228 E HN 0.386 nan 8.360 nan 0.000 0.452 229 R N 0.591 121.221 120.500 0.218 0.000 2.092 229 R HA -0.095 4.246 4.340 0.003 0.000 0.231 229 R C 2.541 178.900 176.300 0.099 0.000 1.119 229 R CA 1.225 57.411 56.100 0.144 0.000 0.970 229 R CB -0.775 29.593 30.300 0.114 0.000 0.864 229 R HN 0.279 nan 8.270 nan 0.000 0.440 230 V N -1.417 118.535 119.914 0.063 0.000 2.951 230 V HA -0.020 4.102 4.120 0.003 0.000 0.255 230 V C 1.959 178.080 176.094 0.044 0.000 1.088 230 V CA 1.888 64.207 62.300 0.032 0.000 1.109 230 V CB -0.539 31.232 31.823 -0.088 0.000 0.724 230 V HN 0.320 nan 8.190 nan 0.000 0.471 231 T N -3.998 110.597 114.554 0.069 0.000 3.000 231 T HA 0.435 4.787 4.350 0.003 0.000 0.248 231 T C 1.801 176.567 174.700 0.111 0.000 1.034 231 T CA 1.063 63.226 62.100 0.105 0.000 1.060 231 T CB 0.452 69.414 68.868 0.157 0.000 0.983 231 T HN 1.545 nan 8.240 nan 0.000 0.482 232 G N 1.506 110.372 108.800 0.110 0.000 2.159 232 G HA2 -0.189 3.773 3.960 0.003 0.000 0.256 232 G HA3 -0.189 3.773 3.960 0.003 0.000 0.256 232 G C -0.109 174.854 174.900 0.105 0.000 0.977 232 G CA 0.320 45.477 45.100 0.095 0.000 0.652 232 G HN 0.655 nan 8.290 nan 0.000 0.531 233 L N 0.268 121.573 121.223 0.136 0.000 2.334 233 L HA 0.580 4.921 4.340 0.003 0.000 0.275 233 L C 1.257 178.227 176.870 0.167 0.000 1.036 233 L CA -1.217 53.704 54.840 0.134 0.000 0.807 233 L CB 1.060 43.207 42.059 0.148 0.000 1.231 233 L HN 0.069 nan 8.230 nan 0.000 0.438 234 R N 0.407 120.991 120.500 0.140 0.000 2.679 234 R HA -0.074 4.268 4.340 0.003 0.000 0.268 234 R C 0.599 177.016 176.300 0.195 0.000 1.044 234 R CA -0.039 56.169 56.100 0.181 0.000 1.105 234 R CB 0.341 30.710 30.300 0.115 0.000 0.989 234 R HN 0.502 nan 8.270 nan 0.000 0.447 235 Y N 3.051 123.440 120.300 0.149 0.000 2.193 235 Y HA -0.266 4.285 4.550 0.003 0.000 0.285 235 Y C 1.768 177.688 175.900 0.034 0.000 1.166 235 Y CA 1.800 59.948 58.100 0.080 0.000 1.181 235 Y CB -0.129 38.312 38.460 -0.031 0.000 0.976 235 Y HN 0.392 nan 8.280 nan 0.000 0.520 236 V N 0.457 120.311 119.914 -0.099 0.000 2.332 236 V HA -0.337 3.785 4.120 0.003 0.000 0.248 236 V C 2.403 178.417 176.094 -0.135 0.000 1.055 236 V CA 2.401 64.608 62.300 -0.154 0.000 1.038 236 V CB -0.672 31.141 31.823 -0.017 0.000 0.651 236 V HN 0.480 nan 8.190 nan 0.000 0.450 237 E N -0.171 120.004 120.200 -0.041 0.000 2.107 237 E HA -0.145 4.207 4.350 0.003 0.000 0.191 237 E C 2.271 178.869 176.600 -0.003 0.000 0.982 237 E CA 1.030 57.430 56.400 -0.001 0.000 0.809 237 E CB -0.180 29.545 29.700 0.043 0.000 0.756 237 E HN 0.565 nan 8.360 nan 0.000 0.459 238 A N 1.128 123.952 122.820 0.007 0.000 1.933 238 A HA -0.172 4.149 4.320 0.003 0.000 0.218 238 A C 2.111 179.730 177.584 0.058 0.000 1.175 238 A CA 1.164 53.281 52.037 0.133 0.000 0.628 238 A CB -0.600 18.495 19.000 0.159 0.000 0.814 238 A HN 0.374 nan 8.150 nan 0.000 0.444 239 L N -0.243 120.832 121.223 -0.246 0.000 2.131 239 L HA -0.085 4.257 4.340 0.003 0.000 0.210 239 L C 2.553 179.435 176.870 0.020 0.000 1.092 239 L CA 2.474 57.187 54.840 -0.213 0.000 0.759 239 L CB -0.624 41.148 42.059 -0.480 0.000 0.903 239 L HN 0.376 nan 8.230 nan 0.000 0.435 240 S N -1.848 113.862 115.700 0.016 0.000 2.348 240 S HA -0.155 4.317 4.470 0.003 0.000 0.219 240 S C 1.913 176.556 174.600 0.071 0.000 1.033 240 S CA 1.568 59.835 58.200 0.110 0.000 0.974 240 S CB -0.491 62.752 63.200 0.072 0.000 0.868 240 S HN 0.588 nan 8.310 nan 0.000 0.459 241 T N 0.673 115.219 114.554 -0.013 0.000 2.684 241 T HA -0.082 4.270 4.350 0.003 0.000 0.267 241 T C 1.309 175.854 174.700 -0.258 0.000 1.036 241 T CA 1.827 63.828 62.100 -0.165 0.000 1.148 241 T CB -0.508 68.188 68.868 -0.286 0.000 0.863 241 T HN 0.558 nan 8.240 nan 0.000 0.436 242 Y N -0.457 119.848 120.300 0.008 0.000 2.523 242 Y HA 0.349 4.900 4.550 0.003 0.000 0.279 242 Y C 1.615 177.524 175.900 0.015 0.000 1.139 242 Y CA -0.011 58.089 58.100 -0.001 0.000 1.296 242 Y CB 0.196 38.646 38.460 -0.017 0.000 1.045 242 Y HN 0.119 nan 8.280 nan 0.000 0.538 243 L N -2.845 118.476 121.223 0.163 0.000 2.865 243 L HA 0.120 4.462 4.340 0.003 0.000 0.167 243 L C 1.713 178.666 176.870 0.137 0.000 1.135 243 L CA 0.417 55.350 54.840 0.155 0.000 0.895 243 L CB -0.915 41.271 42.059 0.211 0.000 1.643 243 L HN 0.164 nan 8.230 nan 0.000 0.518 244 W N 1.403 122.710 121.300 0.012 0.000 2.321 244 W HA -0.216 4.445 4.660 0.003 0.000 0.306 244 W C 1.955 178.475 176.519 0.002 0.000 1.217 244 W CA 2.363 59.714 57.345 0.009 0.000 1.257 244 W CB -0.099 29.361 29.460 0.000 0.000 1.145 244 W HN 0.436 nan 8.180 nan 0.000 0.509 245 A N 0.030 122.910 122.820 0.099 0.000 2.216 245 A HA -0.140 4.182 4.320 0.003 0.000 0.214 245 A C 1.754 179.303 177.584 -0.058 0.000 1.160 245 A CA 1.203 53.248 52.037 0.014 0.000 0.725 245 A CB -0.441 18.578 19.000 0.031 0.000 0.784 245 A HN 0.332 nan 8.150 nan 0.000 0.472 246 K N -0.634 119.720 120.400 -0.077 0.000 2.358 246 K HA 0.313 4.635 4.320 0.003 0.000 0.197 246 K C 0.869 177.396 176.600 -0.122 0.000 1.025 246 K CA -0.016 56.223 56.287 -0.079 0.000 1.104 246 K CB 0.172 32.643 32.500 -0.047 0.000 0.855 246 K HN 0.420 nan 8.250 nan 0.000 0.531 247 L N 0.675 121.766 121.223 -0.219 0.000 2.492 247 L HA 0.013 4.355 4.340 0.003 0.000 0.223 247 L C 0.096 176.827 176.870 -0.232 0.000 1.132 247 L CA 0.155 54.831 54.840 -0.274 0.000 0.850 247 L CB -0.381 41.370 42.059 -0.513 0.000 0.966 247 L HN 0.241 nan 8.230 nan 0.000 0.454 248 D N 0.783 121.067 120.400 -0.193 0.000 2.699 248 D HA -0.172 4.470 4.640 0.003 0.000 0.239 248 D C 0.315 176.523 176.300 -0.153 0.000 1.136 248 D CA 0.631 54.552 54.000 -0.131 0.000 0.668 248 D CB -0.459 40.289 40.800 -0.088 0.000 1.060 248 D HN 0.355 nan 8.370 nan 0.000 0.429 249 A N 0.360 123.038 122.820 -0.237 0.000 2.386 249 A HA 0.317 4.639 4.320 0.003 0.000 0.248 249 A C 1.352 178.910 177.584 -0.043 0.000 1.082 249 A CA 0.259 52.171 52.037 -0.210 0.000 0.789 249 A CB 0.498 19.248 19.000 -0.416 0.000 1.025 249 A HN 0.280 nan 8.150 nan 0.000 0.490 250 D N 0.303 120.711 120.400 0.012 0.000 2.149 250 D HA -0.001 4.641 4.640 0.003 0.000 0.201 250 D C 0.561 176.906 176.300 0.074 0.000 0.972 250 D CA 1.282 55.303 54.000 0.035 0.000 0.835 250 D CB 0.171 40.991 40.800 0.033 0.000 0.966 250 D HN 0.546 nan 8.370 nan 0.000 0.476 251 R N 0.476 121.066 120.500 0.150 0.000 2.837 251 R HA 0.275 4.617 4.340 0.003 0.000 0.271 251 R C -0.821 175.678 176.300 0.332 0.000 0.993 251 R CA -0.838 55.365 56.100 0.172 0.000 0.931 251 R CB 1.566 31.937 30.300 0.118 0.000 1.206 251 R HN -0.152 nan 8.270 nan 0.000 0.474 252 D N 0.592 121.124 120.400 0.219 0.000 2.361 252 D HA 0.276 4.918 4.640 0.003 0.000 0.239 252 D C -0.048 176.247 176.300 -0.007 0.000 1.200 252 D CA 0.293 54.407 54.000 0.190 0.000 0.915 252 D CB 0.854 41.682 40.800 0.048 0.000 1.170 252 D HN 0.541 nan 8.370 nan 0.000 0.444 253 A N 0.146 122.670 122.820 -0.492 0.000 2.261 253 A HA 0.739 5.061 4.320 0.003 0.000 0.323 253 A C 0.111 177.471 177.584 -0.372 0.000 1.107 253 A CA -0.399 51.237 52.037 -0.667 0.000 0.883 253 A CB 0.950 19.032 19.000 -1.530 0.000 1.251 253 A HN 0.584 nan 8.150 nan 0.000 0.502 254 T N -1.953 112.439 114.554 -0.270 0.000 2.906 254 T HA 0.700 5.051 4.350 0.003 0.000 0.295 254 T C -0.753 173.877 174.700 -0.116 0.000 1.075 254 T CA -0.445 61.564 62.100 -0.153 0.000 1.005 254 T CB 1.260 70.072 68.868 -0.093 0.000 1.136 254 T HN 1.056 nan 8.240 nan 0.000 0.498 255 I N 1.984 122.521 120.570 -0.054 0.000 2.644 255 I HA 0.441 4.612 4.170 0.003 0.000 0.291 255 I C 0.072 176.222 176.117 0.055 0.000 1.180 255 I CA -0.665 60.642 61.300 0.013 0.000 1.040 255 I CB 2.296 40.299 38.000 0.005 0.000 1.255 255 I HN 1.131 nan 8.210 nan 0.000 0.422 256 T N 4.639 119.269 114.554 0.128 0.000 2.900 256 T HA 0.470 4.822 4.350 0.003 0.000 0.307 256 T C -0.088 174.675 174.700 0.105 0.000 1.065 256 T CA -0.375 61.801 62.100 0.127 0.000 1.105 256 T CB 1.085 70.111 68.868 0.264 0.000 0.979 256 T HN 0.570 nan 8.240 nan 0.000 0.544 257 V N -0.198 119.756 119.914 0.066 0.000 2.876 257 V HA 0.708 4.830 4.120 0.003 0.000 0.312 257 V C -0.347 175.773 176.094 0.042 0.000 1.085 257 V CA -1.301 61.029 62.300 0.051 0.000 0.945 257 V CB 1.751 33.613 31.823 0.065 0.000 1.017 257 V HN 1.082 nan 8.190 nan 0.000 0.428 258 D N 1.202 121.629 120.400 0.044 0.000 2.440 258 D HA 0.208 4.850 4.640 0.003 0.000 0.269 258 D C 1.431 177.750 176.300 0.031 0.000 1.249 258 D CA 0.442 54.458 54.000 0.026 0.000 1.055 258 D CB 0.245 41.057 40.800 0.020 0.000 1.104 258 D HN 0.830 nan 8.370 nan 0.000 0.561 259 T N -4.274 110.291 114.554 0.018 0.000 2.977 259 T HA -0.168 4.184 4.350 0.003 0.000 0.271 259 T C 1.572 176.287 174.700 0.025 0.000 1.105 259 T CA 1.707 63.824 62.100 0.027 0.000 1.116 259 T CB -1.078 67.804 68.868 0.024 0.000 0.878 259 T HN 0.610 nan 8.240 nan 0.000 0.509 260 T N -2.701 111.862 114.554 0.016 0.000 3.060 260 T HA 0.498 4.850 4.350 0.003 0.000 0.249 260 T C 1.793 176.514 174.700 0.035 0.000 1.079 260 T CA 0.490 62.601 62.100 0.018 0.000 1.013 260 T CB -0.186 68.697 68.868 0.025 0.000 0.975 260 T HN 0.906 nan 8.240 nan 0.000 0.518 261 G N 1.066 109.902 108.800 0.060 0.000 2.157 261 G HA2 -0.202 3.760 3.960 0.003 0.000 0.239 261 G HA3 -0.202 3.760 3.960 0.003 0.000 0.239 261 G C -0.232 174.745 174.900 0.128 0.000 0.982 261 G CA -0.169 44.979 45.100 0.080 0.000 0.650 261 G HN 0.616 nan 8.290 nan 0.000 0.527 262 F N 2.837 122.746 119.950 -0.069 0.000 2.472 262 F HA 0.569 5.098 4.527 0.003 0.000 0.364 262 F C 1.007 176.799 175.800 -0.012 0.000 1.090 262 F CA -0.333 57.605 58.000 -0.104 0.000 1.188 262 F CB 0.616 39.348 39.000 -0.447 0.000 1.105 262 F HN 0.271 nan 8.300 nan 0.000 0.536 263 G N 5.425 113.969 108.800 -0.427 0.000 2.441 263 G HA2 0.061 4.023 3.960 0.003 0.000 0.243 263 G HA3 0.061 4.023 3.960 0.003 0.000 0.243 263 G C -0.820 173.802 174.900 -0.463 0.000 1.281 263 G CA -0.562 44.386 45.100 -0.255 0.000 0.854 263 G HN 0.673 nan 8.290 nan 0.000 0.560 264 F N 3.559 123.320 119.950 -0.315 0.000 2.678 264 F HA 0.370 4.898 4.527 0.002 0.000 0.358 264 F C 1.651 177.284 175.800 -0.279 0.000 1.256 264 F CA -0.956 56.844 58.000 -0.333 0.000 1.278 264 F CB 0.064 38.893 39.000 -0.285 0.000 1.681 264 F HN 0.529 nan 8.300 nan 0.000 0.661 265 A N 3.130 125.670 122.820 -0.465 0.000 1.948 265 A HA -0.323 3.998 4.320 0.003 0.000 0.220 265 A C 2.134 179.512 177.584 -0.342 0.000 1.177 265 A CA 2.117 53.906 52.037 -0.413 0.000 0.636 265 A CB -0.937 17.566 19.000 -0.828 0.000 0.815 265 A HN 0.778 nan 8.150 nan 0.000 0.449 266 N N -1.770 116.604 118.700 -0.544 0.000 2.453 266 N HA 0.212 4.953 4.740 0.003 0.000 0.183 266 N C 0.891 176.178 175.510 -0.372 0.000 1.041 266 N CA 1.684 54.457 53.050 -0.461 0.000 0.900 266 N CB -0.101 38.053 38.487 -0.555 0.000 0.961 266 N HN 0.377 nan 8.380 nan 0.000 0.443 267 G N -2.405 106.151 108.800 -0.406 0.000 4.406 267 G HA2 0.173 4.134 3.960 0.003 0.000 0.212 267 G HA3 0.173 4.134 3.960 0.003 0.000 0.212 267 G C 0.486 175.558 174.900 0.288 0.000 0.941 267 G CA -0.177 44.887 45.100 -0.059 0.000 0.821 267 G HN 0.352 nan 8.290 nan 0.000 0.429 268 G N 0.490 109.504 108.800 0.357 0.000 3.284 268 G HA2 0.411 4.372 3.960 0.003 0.000 0.236 268 G HA3 0.411 4.372 3.960 0.003 0.000 0.236 268 G C 0.301 175.363 174.900 0.270 0.000 1.158 268 G CA 0.053 45.494 45.100 0.568 0.000 0.774 268 G HN 0.321 nan 8.290 nan 0.000 0.545 269 V N 1.040 121.046 119.914 0.154 0.000 2.649 269 V HA 0.504 4.625 4.120 0.003 0.000 0.292 269 V C 0.135 176.249 176.094 0.034 0.000 1.055 269 V CA -0.105 62.218 62.300 0.039 0.000 1.023 269 V CB 1.486 33.300 31.823 -0.014 0.000 0.992 269 V HN 0.151 nan 8.190 nan 0.000 0.480 270 S N 2.467 118.147 115.700 -0.033 0.000 2.538 270 S HA 0.803 5.275 4.470 0.003 0.000 0.288 270 S C -0.512 174.058 174.600 -0.051 0.000 1.108 270 S CA -0.567 57.634 58.200 0.002 0.000 0.971 270 S CB 1.593 64.791 63.200 -0.003 0.000 1.041 270 S HN 1.158 nan 8.310 nan 0.000 0.483 271 C N 0.216 119.548 119.300 0.053 0.000 3.295 271 C HA 0.863 5.325 4.460 0.003 0.000 0.341 271 C C 0.218 175.337 174.990 0.214 0.000 1.418 271 C CA -0.870 58.202 59.018 0.091 0.000 1.240 271 C CB 0.600 28.393 27.740 0.088 0.000 1.562 271 C HN 0.864 nan 8.230 nan 0.000 0.457 272 T N -0.527 114.174 114.554 0.246 0.000 2.868 272 T HA 0.549 4.901 4.350 0.003 0.000 0.292 272 T C 1.220 176.078 174.700 0.263 0.000 1.028 272 T CA 0.344 62.595 62.100 0.250 0.000 1.059 272 T CB 1.143 70.120 68.868 0.182 0.000 0.991 272 T HN 1.990 nan 8.240 nan 0.000 0.531 273 A N 1.487 124.477 122.820 0.283 0.000 1.902 273 A HA -0.030 4.292 4.320 0.003 0.000 0.217 273 A C 2.416 180.106 177.584 0.177 0.000 1.181 273 A CA 1.689 53.858 52.037 0.220 0.000 0.623 273 A CB -0.881 18.272 19.000 0.256 0.000 0.818 273 A HN 0.862 nan 8.150 nan 0.000 0.443 274 R N 0.408 121.018 120.500 0.184 0.000 2.081 274 R HA -0.126 4.216 4.340 0.003 0.000 0.235 274 R C 1.285 177.645 176.300 0.098 0.000 1.131 274 R CA 2.084 58.258 56.100 0.124 0.000 0.960 274 R CB -0.601 29.765 30.300 0.109 0.000 0.856 274 R HN 0.477 nan 8.270 nan 0.000 0.436 275 D N -0.211 120.272 120.400 0.139 0.000 2.149 275 D HA -0.120 4.522 4.640 0.003 0.000 0.201 275 D C 1.735 178.114 176.300 0.132 0.000 0.972 275 D CA 0.875 54.939 54.000 0.106 0.000 0.835 275 D CB -0.221 40.739 40.800 0.267 0.000 0.966 275 D HN 0.180 nan 8.370 nan 0.000 0.476 276 L N 1.032 122.403 121.223 0.248 0.000 2.131 276 L HA -0.049 4.292 4.340 0.003 0.000 0.210 276 L C 2.043 179.006 176.870 0.155 0.000 1.092 276 L CA 1.457 56.448 54.840 0.251 0.000 0.759 276 L CB -0.645 41.547 42.059 0.222 0.000 0.903 276 L HN -0.049 nan 8.230 nan 0.000 0.435 277 A N -0.454 122.432 122.820 0.109 0.000 2.019 277 A HA -0.202 4.119 4.320 0.003 0.000 0.219 277 A C 2.350 179.967 177.584 0.054 0.000 1.164 277 A CA 1.549 53.633 52.037 0.078 0.000 0.644 277 A CB -0.543 18.486 19.000 0.049 0.000 0.805 277 A HN 0.534 nan 8.150 nan 0.000 0.449 278 R N -0.694 119.813 120.500 0.012 0.000 2.152 278 R HA -0.057 4.285 4.340 0.003 0.000 0.232 278 R C 1.856 178.149 176.300 -0.013 0.000 1.117 278 R CA 1.256 57.333 56.100 -0.039 0.000 0.981 278 R CB -0.448 29.769 30.300 -0.139 0.000 0.870 278 R HN 0.412 nan 8.270 nan 0.000 0.451 279 V N 0.086 120.025 119.914 0.041 0.000 2.358 279 V HA -0.129 3.992 4.120 0.003 0.000 0.246 279 V C 2.383 178.575 176.094 0.164 0.000 1.047 279 V CA 2.101 64.474 62.300 0.122 0.000 1.035 279 V CB -0.814 31.140 31.823 0.218 0.000 0.658 279 V HN 0.509 nan 8.190 nan 0.000 0.452 280 G N -0.043 108.856 108.800 0.166 0.000 2.422 280 G HA2 -0.300 3.662 3.960 0.003 0.000 0.218 280 G HA3 -0.300 3.662 3.960 0.003 0.000 0.218 280 G C 1.669 176.611 174.900 0.069 0.000 1.146 280 G CA 0.918 46.108 45.100 0.150 0.000 0.769 280 G HN 0.400 nan 8.290 nan 0.000 0.547 281 R N 0.097 120.626 120.500 0.049 0.000 2.081 281 R HA 0.011 4.352 4.340 0.003 0.000 0.235 281 R C 2.417 178.725 176.300 0.013 0.000 1.131 281 R CA 1.504 57.617 56.100 0.021 0.000 0.960 281 R CB -0.573 29.732 30.300 0.008 0.000 0.856 281 R HN 0.338 nan 8.270 nan 0.000 0.436 282 M N -0.666 118.948 119.600 0.023 0.000 2.117 282 M HA -0.152 4.330 4.480 0.003 0.000 0.262 282 M C 1.403 177.718 176.300 0.025 0.000 1.065 282 M CA 1.734 57.048 55.300 0.023 0.000 1.114 282 M CB -0.233 32.389 32.600 0.036 0.000 1.361 282 M HN 0.204 nan 8.290 nan 0.000 0.408 283 M N 0.324 119.941 119.600 0.027 0.000 2.132 283 M HA -0.104 4.378 4.480 0.003 0.000 0.263 283 M C 2.104 178.367 176.300 -0.062 0.000 1.065 283 M CA 1.276 56.557 55.300 -0.032 0.000 1.122 283 M CB -1.231 31.299 32.600 -0.116 0.000 1.365 283 M HN 0.326 nan 8.290 nan 0.000 0.411 284 L N -0.556 120.640 121.223 -0.044 0.000 2.552 284 L HA -0.105 4.236 4.340 0.003 0.000 0.227 284 L C 0.554 177.407 176.870 -0.028 0.000 1.146 284 L CA 0.376 55.188 54.840 -0.046 0.000 0.858 284 L CB -0.432 41.608 42.059 -0.031 0.000 0.969 284 L HN 0.167 nan 8.230 nan 0.000 0.451 285 D N 0.372 120.762 120.400 -0.016 0.000 2.427 285 D HA 0.168 4.809 4.640 0.003 0.000 0.224 285 D C 1.407 177.703 176.300 -0.006 0.000 1.157 285 D CA 0.484 54.479 54.000 -0.009 0.000 0.828 285 D CB 0.596 41.393 40.800 -0.005 0.000 0.974 285 D HN 0.258 nan 8.370 nan 0.000 0.498 286 G N 0.488 109.281 108.800 -0.011 0.000 2.168 286 G HA2 -0.240 3.722 3.960 0.003 0.000 0.257 286 G HA3 -0.240 3.722 3.960 0.003 0.000 0.257 286 G C 1.109 176.021 174.900 0.020 0.000 0.997 286 G CA 0.377 45.477 45.100 -0.001 0.000 0.708 286 G HN 0.813 nan 8.290 nan 0.000 0.520 287 G N -3.123 105.693 108.800 0.026 0.000 2.176 287 G HA2 0.036 3.998 3.960 0.003 0.000 0.232 287 G HA3 0.036 3.998 3.960 0.003 0.000 0.232 287 G C 0.290 175.208 174.900 0.029 0.000 0.986 287 G CA 0.389 45.516 45.100 0.045 0.000 0.643 287 G HN 1.619 nan 8.290 nan 0.000 0.522 288 V N 0.882 120.805 119.914 0.016 0.000 2.472 288 V HA 0.854 4.975 4.120 0.003 0.000 0.290 288 V C 0.659 176.752 176.094 -0.002 0.000 1.037 288 V CA 0.070 62.374 62.300 0.006 0.000 0.908 288 V CB 1.445 33.269 31.823 0.002 0.000 0.985 288 V HN 1.164 nan 8.190 nan 0.000 0.454 289 A N 5.265 128.078 122.820 -0.010 0.000 2.387 289 A HA 0.857 5.178 4.320 0.003 0.000 0.303 289 A C -2.126 175.439 177.584 -0.032 0.000 1.145 289 A CA -1.697 50.324 52.037 -0.027 0.000 0.801 289 A CB 1.263 20.239 19.000 -0.040 0.000 1.342 289 A HN 0.600 nan 8.150 nan 0.000 0.440 290 P HA -0.074 nan 4.420 nan 0.000 0.218 290 P C 1.229 178.507 177.300 -0.037 0.000 1.148 290 P CA 1.904 64.980 63.100 -0.039 0.000 0.822 290 P CB 0.216 31.887 31.700 -0.049 0.000 0.784 291 G N -2.037 106.735 108.800 -0.046 0.000 2.985 291 G HA2 0.441 4.403 3.960 0.003 0.000 0.209 291 G HA3 0.441 4.403 3.960 0.003 0.000 0.209 291 G C 0.532 175.413 174.900 -0.031 0.000 1.165 291 G CA 0.396 45.472 45.100 -0.041 0.000 0.776 291 G HN 0.589 nan 8.290 nan 0.000 0.541 292 G N -0.671 108.114 108.800 -0.025 0.000 2.353 292 G HA2 0.082 4.044 3.960 0.003 0.000 0.424 292 G HA3 0.082 4.044 3.960 0.003 0.000 0.424 292 G C -0.709 174.186 174.900 -0.009 0.000 1.320 292 G CA -0.768 44.322 45.100 -0.016 0.000 0.995 292 G HN 0.434 nan 8.290 nan 0.000 0.580 293 R N -0.255 120.245 120.500 -0.001 0.000 2.442 293 R HA 0.478 4.819 4.340 0.003 0.000 0.291 293 R C 0.960 177.268 176.300 0.014 0.000 1.069 293 R CA 0.110 56.215 56.100 0.008 0.000 1.022 293 R CB 0.874 31.180 30.300 0.011 0.000 0.976 293 R HN 0.381 nan 8.270 nan 0.000 0.443 294 V N 4.920 124.845 119.914 0.018 0.000 2.436 294 V HA 0.020 4.141 4.120 0.003 0.000 0.240 294 V C 0.464 176.557 176.094 -0.001 0.000 1.040 294 V CA 1.151 63.468 62.300 0.028 0.000 1.052 294 V CB 0.491 32.338 31.823 0.040 0.000 0.707 294 V HN 0.709 nan 8.190 nan 0.000 0.469 295 V N -2.432 117.477 119.914 -0.009 0.000 3.130 295 V HA 0.768 4.889 4.120 0.003 0.000 0.310 295 V C -0.198 175.910 176.094 0.024 0.000 1.158 295 V CA -0.563 61.701 62.300 -0.059 0.000 1.029 295 V CB 1.586 33.330 31.823 -0.131 0.000 1.057 295 V HN 0.302 nan 8.190 nan 0.000 0.436 296 S N 0.291 116.022 115.700 0.052 0.000 2.600 296 S HA 0.277 4.748 4.470 0.003 0.000 0.265 296 S C 0.768 175.437 174.600 0.115 0.000 1.325 296 S CA -0.000 58.251 58.200 0.085 0.000 1.002 296 S CB 0.813 64.071 63.200 0.096 0.000 0.921 296 S HN 0.827 nan 8.310 nan 0.000 0.554 297 E N 0.954 121.198 120.200 0.073 0.000 2.110 297 E HA -0.186 4.166 4.350 0.003 0.000 0.193 297 E C 1.488 178.123 176.600 0.059 0.000 0.988 297 E CA 1.622 58.053 56.400 0.052 0.000 0.804 297 E CB -0.529 29.187 29.700 0.027 0.000 0.745 297 E HN 0.916 nan 8.360 nan 0.000 0.458 298 D N 0.229 120.675 120.400 0.077 0.000 2.117 298 D HA -0.177 4.465 4.640 0.003 0.000 0.197 298 D C 1.685 178.038 176.300 0.088 0.000 0.987 298 D CA 1.040 55.080 54.000 0.067 0.000 0.829 298 D CB -0.157 40.690 40.800 0.077 0.000 0.961 298 D HN 0.246 nan 8.370 nan 0.000 0.460 299 W N 0.809 122.092 121.300 -0.028 0.000 2.355 299 W HA -0.194 4.467 4.660 0.002 0.000 0.309 299 W C 1.761 178.238 176.519 -0.069 0.000 1.206 299 W CA 1.068 58.394 57.345 -0.032 0.000 1.284 299 W CB -0.503 28.951 29.460 -0.009 0.000 1.145 299 W HN -0.092 nan 8.180 nan 0.000 0.502 300 V N 1.383 121.376 119.914 0.131 0.000 2.343 300 V HA -0.302 3.819 4.120 0.003 0.000 0.247 300 V C 2.664 178.662 176.094 -0.159 0.000 1.051 300 V CA 2.368 64.644 62.300 -0.040 0.000 1.036 300 V CB -1.042 30.779 31.823 -0.003 0.000 0.654 300 V HN 0.161 nan 8.190 nan 0.000 0.451 301 R N -0.035 120.403 120.500 -0.103 0.000 2.081 301 R HA -0.163 4.179 4.340 0.003 0.000 0.235 301 R C 2.546 178.743 176.300 -0.171 0.000 1.131 301 R CA 1.637 57.666 56.100 -0.118 0.000 0.960 301 R CB -0.156 30.102 30.300 -0.069 0.000 0.856 301 R HN 0.437 nan 8.270 nan 0.000 0.436 302 R N -0.408 119.963 120.500 -0.215 0.000 2.092 302 R HA -0.064 4.277 4.340 0.003 0.000 0.231 302 R C 2.263 178.358 176.300 -0.341 0.000 1.119 302 R CA 1.283 57.222 56.100 -0.268 0.000 0.970 302 R CB -0.152 29.952 30.300 -0.327 0.000 0.864 302 R HN 0.101 nan 8.270 nan 0.000 0.440 303 V N 1.388 121.033 119.914 -0.447 0.000 2.307 303 V HA -0.211 3.911 4.120 0.003 0.000 0.245 303 V C 2.210 178.076 176.094 -0.379 0.000 1.045 303 V CA 1.611 63.622 62.300 -0.482 0.000 1.024 303 V CB -0.326 31.095 31.823 -0.670 0.000 0.651 303 V HN 0.292 nan 8.190 nan 0.000 0.449 304 L N 0.017 121.041 121.223 -0.332 0.000 2.201 304 L HA -0.099 4.242 4.340 0.003 0.000 0.212 304 L C 2.617 179.378 176.870 -0.181 0.000 1.105 304 L CA 1.268 55.952 54.840 -0.260 0.000 0.775 304 L CB -0.711 41.216 42.059 -0.220 0.000 0.913 304 L HN 0.363 nan 8.230 nan 0.000 0.440 305 A N -0.189 122.535 122.820 -0.160 0.000 2.014 305 A HA 0.280 4.602 4.320 0.003 0.000 0.218 305 A C 1.321 178.867 177.584 -0.064 0.000 1.163 305 A CA 1.041 53.017 52.037 -0.100 0.000 0.652 305 A CB -0.503 18.439 19.000 -0.097 0.000 0.808 305 A HN 0.489 nan 8.150 nan 0.000 0.449 306 G N -3.064 105.675 108.800 -0.102 0.000 2.661 306 G HA2 0.394 4.356 3.960 0.003 0.000 0.685 306 G HA3 0.394 4.356 3.960 0.003 0.000 0.685 306 G C 0.212 175.095 174.900 -0.029 0.000 1.298 306 G CA -0.349 44.718 45.100 -0.056 0.000 0.855 306 G HN 1.308 nan 8.290 nan 0.000 0.560 307 G N -1.125 107.679 108.800 0.006 0.000 2.642 307 G HA2 0.721 4.683 3.960 0.003 0.000 0.291 307 G HA3 0.721 4.683 3.960 0.003 0.000 0.291 307 G C 0.599 175.575 174.900 0.127 0.000 1.345 307 G CA 0.883 46.002 45.100 0.031 0.000 1.043 307 G HN 1.913 nan 8.290 nan 0.000 0.528 308 S N -1.297 114.463 115.700 0.100 0.000 2.516 308 S HA 0.050 4.521 4.470 0.003 0.000 0.282 308 S C 1.207 175.938 174.600 0.217 0.000 1.286 308 S CA -0.218 58.053 58.200 0.118 0.000 1.066 308 S CB -0.200 63.043 63.200 0.071 0.000 0.884 308 S HN 0.575 nan 8.310 nan 0.000 0.491 309 H N 3.084 122.171 119.070 0.028 0.000 2.389 309 H HA -0.060 4.498 4.556 0.003 0.000 0.299 309 H C 1.501 176.863 175.328 0.056 0.000 1.081 309 H CA 1.323 57.399 56.048 0.046 0.000 1.345 309 H CB 0.242 30.029 29.762 0.042 0.000 1.393 309 H HN 0.613 nan 8.280 nan 0.000 0.520 310 E N 1.049 121.354 120.200 0.176 0.000 2.204 310 E HA -0.100 4.252 4.350 0.003 0.000 0.195 310 E C 2.231 178.900 176.600 0.115 0.000 0.990 310 E CA 0.835 57.306 56.400 0.118 0.000 0.821 310 E CB -0.129 29.617 29.700 0.076 0.000 0.750 310 E HN 0.445 nan 8.360 nan 0.000 0.477 311 A N 0.249 123.142 122.820 0.121 0.000 2.014 311 A HA -0.009 4.313 4.320 0.003 0.000 0.218 311 A C 1.320 179.008 177.584 0.174 0.000 1.163 311 A CA 0.414 52.532 52.037 0.135 0.000 0.652 311 A CB -0.298 18.782 19.000 0.134 0.000 0.808 311 A HN 0.235 nan 8.150 nan 0.000 0.449 312 M N 2.367 122.049 119.600 0.136 0.000 2.383 312 M HA 0.189 4.670 4.480 0.003 0.000 0.337 312 M C 0.713 177.118 176.300 0.175 0.000 1.422 312 M CA 0.564 55.934 55.300 0.116 0.000 1.333 312 M CB -0.032 32.601 32.600 0.055 0.000 1.488 312 M HN 0.233 nan 8.290 nan 0.000 0.454 313 T N -0.546 114.144 114.554 0.226 0.000 3.132 313 T HA 0.221 4.573 4.350 0.003 0.000 0.274 313 T C 0.112 174.945 174.700 0.221 0.000 1.011 313 T CA -0.510 61.705 62.100 0.192 0.000 0.899 313 T CB -0.403 68.557 68.868 0.153 0.000 1.089 313 T HN 0.555 nan 8.240 nan 0.000 0.543 314 D N 1.960 122.542 120.400 0.304 0.000 2.374 314 D HA 0.220 4.862 4.640 0.003 0.000 0.240 314 D C 1.116 177.580 176.300 0.272 0.000 1.229 314 D CA -0.229 53.967 54.000 0.326 0.000 0.895 314 D CB 0.955 42.045 40.800 0.483 0.000 1.046 314 D HN 0.202 nan 8.370 nan 0.000 0.498 315 K N 2.115 122.627 120.400 0.186 0.000 2.211 315 K HA -0.074 4.248 4.320 0.003 0.000 0.204 315 K C 1.919 178.592 176.600 0.122 0.000 1.047 315 K CA 0.951 57.316 56.287 0.131 0.000 0.935 315 K CB 0.098 32.653 32.500 0.090 0.000 0.728 315 K HN 0.505 nan 8.250 nan 0.000 0.452 316 G N 0.106 108.996 108.800 0.150 0.000 2.535 316 G HA2 -0.219 3.743 3.960 0.003 0.000 0.218 316 G HA3 -0.219 3.743 3.960 0.003 0.000 0.218 316 G C 1.089 176.068 174.900 0.131 0.000 1.122 316 G CA 0.331 45.495 45.100 0.107 0.000 0.769 316 G HN 0.228 nan 8.290 nan 0.000 0.549 317 F N 1.184 121.160 119.950 0.044 0.000 2.537 317 F HA 0.098 4.627 4.527 0.003 0.000 0.277 317 F C 2.790 178.673 175.800 0.137 0.000 1.013 317 F CA 1.447 59.507 58.000 0.100 0.000 1.332 317 F CB -0.367 38.765 39.000 0.219 0.000 1.108 317 F HN 0.102 nan 8.300 nan 0.000 0.679 318 T N -1.604 113.040 114.554 0.150 0.000 2.962 318 T HA -0.104 4.247 4.350 0.003 0.000 0.270 318 T C 1.632 176.295 174.700 -0.061 0.000 1.088 318 T CA 1.217 63.331 62.100 0.024 0.000 1.127 318 T CB -0.545 68.383 68.868 0.100 0.000 0.883 318 T HN 0.149 nan 8.240 nan 0.000 0.493 319 N N 1.281 119.943 118.700 -0.063 0.000 2.223 319 N HA -0.039 4.702 4.740 0.003 0.000 0.185 319 N C 1.796 177.185 175.510 -0.202 0.000 1.016 319 N CA 1.640 54.633 53.050 -0.095 0.000 0.863 319 N CB -0.436 38.012 38.487 -0.065 0.000 0.983 319 N HN 0.511 nan 8.380 nan 0.000 0.429 320 T N -0.589 113.747 114.554 -0.363 0.000 3.010 320 T HA 0.159 4.510 4.350 0.003 0.000 0.252 320 T C 0.015 174.200 174.700 -0.859 0.000 1.047 320 T CA 0.446 62.142 62.100 -0.675 0.000 1.140 320 T CB 0.141 68.409 68.868 -0.999 0.000 0.885 320 T HN 0.022 nan 8.240 nan 0.000 0.464 321 F N 2.103 121.855 119.950 -0.331 0.000 2.449 321 F HA 0.365 4.894 4.527 0.003 0.000 0.344 321 F C -1.824 173.815 175.800 -0.267 0.000 1.180 321 F CA -3.102 54.679 58.000 -0.365 0.000 1.209 321 F CB 1.268 39.845 39.000 -0.706 0.000 1.440 321 F HN -0.084 nan 8.300 nan 0.000 0.526 322 P HA -0.192 nan 4.420 nan 0.000 0.217 322 P C 0.317 177.616 177.300 -0.002 0.000 1.148 322 P CA 1.623 64.717 63.100 -0.010 0.000 0.828 322 P CB 0.469 32.166 31.700 -0.006 0.000 0.783 323 D N -0.391 119.994 120.400 -0.026 0.000 2.427 323 D HA 0.177 4.819 4.640 0.003 0.000 0.224 323 D C 1.231 177.332 176.300 -0.332 0.000 1.157 323 D CA 0.025 53.953 54.000 -0.120 0.000 0.828 323 D CB 0.118 40.908 40.800 -0.018 0.000 0.974 323 D HN 0.118 nan 8.370 nan 0.000 0.498 324 G N 0.574 109.291 108.800 -0.139 0.000 2.634 324 G HA2 0.430 4.391 3.960 0.003 0.000 0.255 324 G HA3 0.430 4.391 3.960 0.003 0.000 0.255 324 G C 0.246 175.160 174.900 0.022 0.000 1.205 324 G CA -0.026 45.073 45.100 -0.001 0.000 0.884 324 G HN 0.206 nan 8.290 nan 0.000 0.549 325 S N -1.413 114.384 115.700 0.162 0.000 2.724 325 S HA 0.617 5.088 4.470 0.003 0.000 0.278 325 S C -1.625 172.933 174.600 -0.071 0.000 1.190 325 S CA -0.896 57.310 58.200 0.011 0.000 0.860 325 S CB 1.490 64.686 63.200 -0.005 0.000 1.206 325 S HN 1.109 nan 8.310 nan 0.000 0.507 326 Y N 0.063 120.150 120.300 -0.355 0.000 2.479 326 Y HA 0.660 5.212 4.550 0.003 0.000 0.338 326 Y C -0.929 174.832 175.900 -0.231 0.000 1.055 326 Y CA -0.002 57.813 58.100 -0.474 0.000 1.023 326 Y CB 2.221 40.073 38.460 -1.013 0.000 1.287 326 Y HN 1.121 nan 8.280 nan 0.000 0.447 327 T N 5.557 119.881 114.554 -0.383 0.000 3.012 327 T HA 0.367 4.719 4.350 0.003 0.000 0.330 327 T C -1.015 173.530 174.700 -0.257 0.000 1.321 327 T CA -0.619 61.365 62.100 -0.193 0.000 1.067 327 T CB 0.858 69.627 68.868 -0.164 0.000 1.235 327 T HN 0.838 nan 8.240 nan 0.000 0.479 328 R N 3.449 123.884 120.500 -0.107 0.000 3.405 328 R HA -0.172 4.169 4.340 0.003 0.000 0.258 328 R C 0.039 176.396 176.300 0.095 0.000 1.030 328 R CA 0.851 56.953 56.100 0.004 0.000 0.691 328 R CB -1.455 28.705 30.300 -0.233 0.000 1.093 328 R HN 0.790 nan 8.270 nan 0.000 0.448 329 Q N -4.504 115.232 119.800 -0.107 0.000 2.493 329 Q HA -0.233 4.109 4.340 0.003 0.000 0.260 329 Q C -0.825 174.855 176.000 -0.533 0.000 0.905 329 Q CA 2.027 57.713 55.803 -0.195 0.000 1.140 329 Q CB -1.626 27.094 28.738 -0.030 0.000 1.435 329 Q HN 0.621 nan 8.270 nan 0.000 0.581 330 W N -0.368 120.452 121.300 -0.800 0.000 2.819 330 W HA 0.571 5.233 4.660 0.003 0.000 0.337 330 W C -0.279 175.753 176.519 -0.813 0.000 1.077 330 W CA -0.615 56.410 57.345 -0.533 0.000 1.226 330 W CB 0.740 30.022 29.460 -0.296 0.000 1.419 330 W HN 0.048 nan 8.180 nan 0.000 0.502 331 W N 2.141 123.350 121.300 -0.153 0.000 2.351 331 W HA 0.497 5.158 4.660 0.003 0.000 0.311 331 W C -0.671 175.798 176.519 -0.083 0.000 1.168 331 W CA -0.345 56.881 57.345 -0.198 0.000 1.200 331 W CB 0.892 30.233 29.460 -0.198 0.000 1.221 331 W HN 0.001 nan 8.180 nan 0.000 0.519 332 C N 2.861 122.243 119.300 0.137 0.000 2.271 332 C HA 0.214 4.675 4.460 0.003 0.000 0.323 332 C C 1.837 176.894 174.990 0.112 0.000 1.245 332 C CA -0.494 58.548 59.018 0.041 0.000 1.548 332 C CB 0.165 27.872 27.740 -0.055 0.000 2.214 332 C HN 0.876 nan 8.230 nan 0.000 0.477 333 T N -0.422 114.029 114.554 -0.171 0.000 2.867 333 T HA 0.047 4.399 4.350 0.003 0.000 0.268 333 T C 1.701 176.257 174.700 -0.240 0.000 1.057 333 T CA 1.564 63.339 62.100 -0.542 0.000 1.136 333 T CB -0.384 67.881 68.868 -1.004 0.000 0.874 333 T HN 1.774 nan 8.240 nan 0.000 0.466 334 G N 2.583 111.287 108.800 -0.159 0.000 2.168 334 G HA2 -0.322 3.639 3.960 0.003 0.000 0.257 334 G HA3 -0.322 3.639 3.960 0.003 0.000 0.257 334 G C 0.008 174.887 174.900 -0.035 0.000 0.997 334 G CA 0.377 45.420 45.100 -0.096 0.000 0.708 334 G HN 1.098 nan 8.290 nan 0.000 0.520 335 N N 0.185 118.867 118.700 -0.030 0.000 2.327 335 N HA 0.279 5.020 4.740 0.003 0.000 0.257 335 N C 1.441 176.969 175.510 0.031 0.000 1.281 335 N CA 0.089 53.172 53.050 0.054 0.000 0.942 335 N CB 0.122 38.698 38.487 0.147 0.000 1.199 335 N HN 0.558 nan 8.380 nan 0.000 0.532 336 E N -0.701 119.530 120.200 0.052 0.000 2.333 336 E HA -0.193 4.159 4.350 0.003 0.000 0.198 336 E C 0.842 177.459 176.600 0.028 0.000 1.007 336 E CA 0.938 57.361 56.400 0.038 0.000 0.845 336 E CB -0.210 29.516 29.700 0.044 0.000 0.766 336 E HN 0.562 nan 8.360 nan 0.000 0.507 337 R N -0.067 120.453 120.500 0.033 0.000 2.312 337 R HA 0.143 4.484 4.340 0.003 0.000 0.205 337 R C 1.074 177.353 176.300 -0.036 0.000 0.904 337 R CA 0.399 56.511 56.100 0.020 0.000 1.052 337 R CB 0.544 30.884 30.300 0.068 0.000 1.014 337 R HN 0.317 nan 8.270 nan 0.000 0.503 338 G N 1.985 110.749 108.800 -0.061 0.000 2.198 338 G HA2 -0.321 3.640 3.960 0.003 0.000 0.260 338 G HA3 -0.321 3.640 3.960 0.003 0.000 0.260 338 G C -0.509 174.270 174.900 -0.202 0.000 1.025 338 G CA 0.111 45.145 45.100 -0.111 0.000 0.769 338 G HN 0.407 nan 8.290 nan 0.000 0.507 339 N N -0.947 117.592 118.700 -0.269 0.000 2.454 339 N HA 0.412 5.153 4.740 0.003 0.000 0.254 339 N C 0.034 175.210 175.510 -0.557 0.000 1.228 339 N CA 0.385 53.110 53.050 -0.541 0.000 0.900 339 N CB 1.186 39.180 38.487 -0.821 0.000 1.089 339 N HN 0.168 nan 8.380 nan 0.000 0.449 340 V N 0.601 120.172 119.914 -0.571 0.000 2.876 340 V HA 0.668 4.789 4.120 0.003 0.000 0.312 340 V C -0.491 175.468 176.094 -0.224 0.000 1.085 340 V CA -0.617 61.488 62.300 -0.325 0.000 0.945 340 V CB 2.017 33.663 31.823 -0.295 0.000 1.017 340 V HN 0.678 nan 8.190 nan 0.000 0.428 341 S N 1.579 117.352 115.700 0.122 0.000 2.537 341 S HA 0.746 5.217 4.470 0.003 0.000 0.270 341 S C -0.348 174.526 174.600 0.456 0.000 1.142 341 S CA 0.025 58.418 58.200 0.321 0.000 0.870 341 S CB 1.819 65.190 63.200 0.284 0.000 1.112 341 S HN 1.268 nan 8.310 nan 0.000 0.466 342 G N 2.451 111.438 108.800 0.312 0.000 2.395 342 G HA2 0.664 4.625 3.960 0.003 0.000 0.283 342 G HA3 0.664 4.625 3.960 0.003 0.000 0.283 342 G C -0.870 174.138 174.900 0.180 0.000 1.178 342 G CA -0.457 44.664 45.100 0.036 0.000 0.837 342 G HN 0.728 nan 8.290 nan 0.000 0.518 343 I N 0.745 121.447 120.570 0.220 0.000 2.647 343 I HA 0.626 4.797 4.170 0.003 0.000 0.295 343 I C 0.313 176.509 176.117 0.132 0.000 1.078 343 I CA -0.893 60.480 61.300 0.122 0.000 1.048 343 I CB 2.763 40.703 38.000 -0.101 0.000 1.239 343 I HN 0.648 nan 8.210 nan 0.000 0.421 344 G N 5.018 113.847 108.800 0.048 0.000 2.620 344 G HA2 0.671 4.633 3.960 0.003 0.000 0.301 344 G HA3 0.671 4.633 3.960 0.003 0.000 0.301 344 G C -0.540 174.320 174.900 -0.066 0.000 1.347 344 G CA -0.819 44.310 45.100 0.048 0.000 0.971 344 G HN 0.736 nan 8.290 nan 0.000 0.488 345 I N -0.855 119.691 120.570 -0.041 0.000 3.045 345 I HA 0.144 4.316 4.170 0.003 0.000 0.288 345 I C 0.753 176.709 176.117 -0.268 0.000 1.238 345 I CA 0.084 61.285 61.300 -0.165 0.000 1.396 345 I CB 0.122 37.989 38.000 -0.221 0.000 1.355 345 I HN 0.809 nan 8.210 nan 0.000 0.601 346 H N 2.481 121.241 119.070 -0.516 0.000 3.022 346 H HA -0.141 4.417 4.556 0.003 0.000 0.258 346 H C 1.021 175.348 175.328 -1.669 0.000 1.212 346 H CA 0.935 56.535 56.048 -0.746 0.000 1.126 346 H CB -1.740 27.807 29.762 -0.357 0.000 1.267 346 H HN 1.454 nan 8.280 nan 0.000 0.345 347 G N 0.616 108.111 108.800 -2.175 0.000 2.207 347 G HA2 -0.220 3.741 3.960 0.003 0.000 0.216 347 G HA3 -0.220 3.741 3.960 0.003 0.000 0.216 347 G C -0.241 174.278 174.900 -0.635 0.000 1.053 347 G CA 0.144 44.181 45.100 -1.771 0.000 0.764 347 G HN 0.326 nan 8.290 nan 0.000 0.495 348 Q N 0.058 119.617 119.800 -0.401 0.000 2.271 348 Q HA 0.657 4.999 4.340 0.003 0.000 0.258 348 Q C -0.117 175.856 176.000 -0.045 0.000 0.936 348 Q CA -0.412 55.287 55.803 -0.173 0.000 0.909 348 Q CB 1.490 30.175 28.738 -0.088 0.000 1.253 348 Q HN 0.488 nan 8.270 nan 0.000 0.440 349 N N 1.268 119.984 118.700 0.026 0.000 2.287 349 N HA 0.427 5.168 4.740 0.003 0.000 0.289 349 N C -1.602 174.015 175.510 0.179 0.000 1.066 349 N CA -0.623 52.515 53.050 0.147 0.000 0.841 349 N CB 1.752 40.372 38.487 0.222 0.000 1.599 349 N HN 0.303 nan 8.380 nan 0.000 0.476 350 L N 2.582 123.945 121.223 0.233 0.000 2.387 350 L HA 0.472 4.813 4.340 0.003 0.000 0.259 350 L C -1.464 175.641 176.870 0.391 0.000 1.050 350 L CA -0.624 54.373 54.840 0.261 0.000 0.922 350 L CB 0.102 42.288 42.059 0.213 0.000 1.280 350 L HN 0.613 nan 8.230 nan 0.000 0.449 351 W N 7.121 128.515 121.300 0.157 0.000 2.338 351 W HA 0.440 5.102 4.660 0.003 0.000 0.307 351 W C -1.613 174.977 176.519 0.118 0.000 1.167 351 W CA -0.807 56.628 57.345 0.151 0.000 1.208 351 W CB 1.249 30.782 29.460 0.121 0.000 1.228 351 W HN 0.337 nan 8.180 nan 0.000 0.499 352 L N 5.999 127.128 121.223 -0.157 0.000 2.282 352 L HA 0.194 4.536 4.340 0.003 0.000 0.288 352 L C -0.420 176.282 176.870 -0.280 0.000 1.033 352 L CA -0.313 54.438 54.840 -0.147 0.000 0.807 352 L CB 1.411 43.358 42.059 -0.186 0.000 1.209 352 L HN 0.341 nan 8.230 nan 0.000 0.423 353 D N 4.437 124.810 120.400 -0.045 0.000 2.456 353 D HA 0.248 4.890 4.640 0.003 0.000 0.287 353 D C -1.460 174.837 176.300 -0.005 0.000 1.186 353 D CA -1.670 52.336 54.000 0.010 0.000 0.916 353 D CB 1.235 42.155 40.800 0.201 0.000 1.029 353 D HN 0.172 nan 8.370 nan 0.000 0.498 354 P HA -0.204 nan 4.420 nan 0.000 0.217 354 P C 1.777 179.065 177.300 -0.019 0.000 1.148 354 P CA 0.749 63.819 63.100 -0.049 0.000 0.828 354 P CB 0.506 32.156 31.700 -0.083 0.000 0.783 355 L N -0.188 121.031 121.223 -0.006 0.000 2.043 355 L HA -0.146 4.196 4.340 0.003 0.000 0.212 355 L C 2.360 179.242 176.870 0.019 0.000 1.075 355 L CA 2.511 57.357 54.840 0.009 0.000 0.752 355 L CB -1.391 40.682 42.059 0.024 0.000 0.891 355 L HN 0.187 nan 8.230 nan 0.000 0.432 356 T N -5.489 109.084 114.554 0.033 0.000 3.105 356 T HA 0.076 4.428 4.350 0.003 0.000 0.253 356 T C 0.607 175.325 174.700 0.029 0.000 1.047 356 T CA 0.175 62.297 62.100 0.036 0.000 0.944 356 T CB 0.064 68.965 68.868 0.055 0.000 1.016 356 T HN 0.276 nan 8.240 nan 0.000 0.544 357 D N 0.580 120.991 120.400 0.018 0.000 2.751 357 D HA -0.158 4.484 4.640 0.003 0.000 0.233 357 D C -0.668 175.646 176.300 0.023 0.000 1.149 357 D CA 0.580 54.586 54.000 0.011 0.000 0.682 357 D CB -1.442 39.363 40.800 0.007 0.000 1.068 357 D HN 0.549 nan 8.370 nan 0.000 0.429 358 S N -1.239 114.485 115.700 0.041 0.000 2.607 358 S HA 0.810 5.282 4.470 0.003 0.000 0.303 358 S C -0.317 174.332 174.600 0.083 0.000 1.086 358 S CA -0.760 57.475 58.200 0.058 0.000 0.995 358 S CB 2.642 65.887 63.200 0.074 0.000 1.084 358 S HN 0.106 nan 8.310 nan 0.000 0.507 359 V N 2.440 122.403 119.914 0.081 0.000 2.588 359 V HA 0.540 4.662 4.120 0.003 0.000 0.304 359 V C -0.846 175.306 176.094 0.095 0.000 1.042 359 V CA -0.544 61.823 62.300 0.112 0.000 0.877 359 V CB 1.517 33.389 31.823 0.083 0.000 0.996 359 V HN 0.761 nan 8.190 nan 0.000 0.425 360 I N 4.458 125.131 120.570 0.173 0.000 2.389 360 I HA 0.494 4.665 4.170 0.003 0.000 0.288 360 I C -0.734 175.416 176.117 0.055 0.000 0.999 360 I CA -0.797 60.528 61.300 0.040 0.000 1.129 360 I CB 2.059 40.095 38.000 0.060 0.000 1.288 360 I HN 0.263 nan 8.210 nan 0.000 0.444 361 V N 6.686 126.545 119.914 -0.091 0.000 2.398 361 V HA 0.407 4.529 4.120 0.003 0.000 0.286 361 V C -0.155 175.906 176.094 -0.055 0.000 1.026 361 V CA -0.592 61.694 62.300 -0.023 0.000 0.868 361 V CB 1.818 33.635 31.823 -0.010 0.000 0.982 361 V HN 0.627 nan 8.190 nan 0.000 0.443 362 K N 5.558 125.978 120.400 0.034 0.000 2.578 362 K HA 0.635 4.957 4.320 0.003 0.000 0.250 362 K C -1.737 174.822 176.600 -0.069 0.000 0.955 362 K CA -0.552 55.782 56.287 0.079 0.000 0.825 362 K CB 1.310 33.916 32.500 0.177 0.000 1.151 362 K HN 0.609 nan 8.250 nan 0.000 0.432 363 L N 3.195 124.298 121.223 -0.199 0.000 2.333 363 L HA 0.520 4.862 4.340 0.003 0.000 0.280 363 L C -0.532 176.038 176.870 -0.501 0.000 1.004 363 L CA -0.528 54.003 54.840 -0.514 0.000 0.820 363 L CB 1.942 43.489 42.059 -0.853 0.000 1.247 363 L HN 0.674 nan 8.230 nan 0.000 0.416 364 S N 0.317 115.791 115.700 -0.376 0.000 2.806 364 S HA 0.640 5.112 4.470 0.003 0.000 0.306 364 S C -0.480 174.085 174.600 -0.058 0.000 1.167 364 S CA -0.740 57.360 58.200 -0.167 0.000 0.847 364 S CB 2.035 65.123 63.200 -0.185 0.000 1.216 364 S HN 0.573 nan 8.310 nan 0.000 0.532 365 S N -0.100 115.587 115.700 -0.022 0.000 2.512 365 S HA 0.306 4.778 4.470 0.003 0.000 0.161 365 S C -0.977 173.571 174.600 -0.087 0.000 1.383 365 S CA -0.804 57.364 58.200 -0.053 0.000 1.248 365 S CB -0.356 62.838 63.200 -0.009 0.000 1.488 365 S HN 0.573 nan 8.310 nan 0.000 0.382 366 W N 2.307 123.402 121.300 -0.343 0.000 2.209 366 W HA 0.258 4.920 4.660 0.003 0.000 0.344 366 W C -1.974 174.206 176.519 -0.564 0.000 1.285 366 W CA -1.888 54.933 57.345 -0.874 0.000 1.267 366 W CB -0.667 28.105 29.460 -1.147 0.000 1.167 366 W HN 0.277 nan 8.180 nan 0.000 0.574 367 P HA -0.132 nan 4.420 nan 0.000 0.218 367 P C -0.056 177.337 177.300 0.155 0.000 1.149 367 P CA 1.683 64.701 63.100 -0.136 0.000 0.817 367 P CB 0.328 31.958 31.700 -0.117 0.000 0.785 368 D N -1.173 119.346 120.400 0.197 0.000 2.163 368 D HA 0.123 4.765 4.640 0.003 0.000 0.248 368 D C -1.595 174.672 176.300 -0.055 0.000 1.035 368 D CA -1.825 52.315 54.000 0.233 0.000 0.872 368 D CB 1.538 42.591 40.800 0.422 0.000 1.183 368 D HN 0.035 nan 8.370 nan 0.000 0.445 369 P HA -0.088 nan 4.420 nan 0.000 0.217 369 P C 0.013 177.301 177.300 -0.020 0.000 1.151 369 P CA 1.200 63.847 63.100 -0.754 0.000 0.828 369 P CB 0.639 32.131 31.700 -0.346 0.000 0.788 370 D N -0.526 120.034 120.400 0.265 0.000 2.419 370 D HA 0.254 4.896 4.640 0.003 0.000 0.219 370 D C -1.283 175.248 176.300 0.386 0.000 1.349 370 D CA -0.330 53.934 54.000 0.440 0.000 0.964 370 D CB 0.691 41.760 40.800 0.448 0.000 1.463 370 D HN -0.018 nan 8.370 nan 0.000 0.573 371 T N 0.056 114.836 114.554 0.378 0.000 2.900 371 T HA 0.438 4.790 4.350 0.003 0.000 0.303 371 T C 0.897 175.711 174.700 0.190 0.000 1.142 371 T CA -0.715 61.515 62.100 0.217 0.000 1.007 371 T CB 1.825 70.737 68.868 0.075 0.000 1.156 371 T HN 0.176 nan 8.240 nan 0.000 0.490 372 E N -0.151 120.116 120.200 0.112 0.000 2.085 372 E HA -0.232 4.120 4.350 0.003 0.000 0.194 372 E C 1.629 178.219 176.600 -0.015 0.000 0.994 372 E CA 1.624 58.069 56.400 0.075 0.000 0.801 372 E CB -0.250 29.466 29.700 0.026 0.000 0.743 372 E HN 0.824 nan 8.360 nan 0.000 0.453 373 H N -0.477 118.453 119.070 -0.233 0.000 2.289 373 H HA -0.187 4.371 4.556 0.003 0.000 0.296 373 H C 1.639 176.690 175.328 -0.462 0.000 1.091 373 H CA 2.263 58.064 56.048 -0.413 0.000 1.274 373 H CB -0.447 28.922 29.762 -0.656 0.000 1.364 373 H HN 0.227 nan 8.280 nan 0.000 0.490 374 W N -0.145 120.797 121.300 -0.596 0.000 2.358 374 W HA -0.162 4.499 4.660 0.003 0.000 0.303 374 W C 2.745 178.730 176.519 -0.890 0.000 1.208 374 W CA 0.858 57.504 57.345 -1.165 0.000 1.274 374 W CB -0.194 28.002 29.460 -2.107 0.000 1.138 374 W HN 0.359 nan 8.180 nan 0.000 0.515 375 H N -0.038 118.922 119.070 -0.182 0.000 2.387 375 H HA -0.097 4.461 4.556 0.003 0.000 0.299 375 H C 2.173 177.484 175.328 -0.028 0.000 1.090 375 H CA 1.758 57.837 56.048 0.053 0.000 1.332 375 H CB -0.366 29.470 29.762 0.123 0.000 1.386 375 H HN 0.218 nan 8.280 nan 0.000 0.516 376 R N 0.803 121.290 120.500 -0.020 0.000 2.073 376 R HA -0.100 4.242 4.340 0.003 0.000 0.234 376 R C 2.419 178.654 176.300 -0.109 0.000 1.134 376 R CA 1.066 57.116 56.100 -0.083 0.000 0.952 376 R CB -0.222 29.999 30.300 -0.130 0.000 0.850 376 R HN 0.201 nan 8.270 nan 0.000 0.433 377 L N 0.315 121.422 121.223 -0.193 0.000 2.017 377 L HA -0.192 4.150 4.340 0.003 0.000 0.208 377 L C 2.826 179.658 176.870 -0.064 0.000 1.073 377 L CA 1.632 56.377 54.840 -0.158 0.000 0.745 377 L CB -0.511 41.416 42.059 -0.221 0.000 0.894 377 L HN 0.344 nan 8.230 nan 0.000 0.432 378 Q N 0.275 120.078 119.800 0.005 0.000 2.050 378 Q HA -0.197 4.144 4.340 0.003 0.000 0.202 378 Q C 2.043 178.065 176.000 0.036 0.000 0.980 378 Q CA 1.705 57.572 55.803 0.105 0.000 0.840 378 Q CB 0.042 28.989 28.738 0.348 0.000 0.898 378 Q HN 0.374 nan 8.270 nan 0.000 0.424 379 N N -0.460 118.285 118.700 0.076 0.000 2.223 379 N HA -0.098 4.643 4.740 0.003 0.000 0.185 379 N C 1.589 177.070 175.510 -0.049 0.000 1.016 379 N CA 1.233 54.310 53.050 0.045 0.000 0.863 379 N CB -0.476 38.114 38.487 0.172 0.000 0.983 379 N HN 0.441 nan 8.380 nan 0.000 0.429 380 G N 1.196 109.966 108.800 -0.051 0.000 2.422 380 G HA2 -0.153 3.809 3.960 0.003 0.000 0.218 380 G HA3 -0.153 3.809 3.960 0.003 0.000 0.218 380 G C 1.677 176.522 174.900 -0.092 0.000 1.146 380 G CA 0.295 45.356 45.100 -0.066 0.000 0.769 380 G HN 0.255 nan 8.290 nan 0.000 0.547 381 I N 0.272 120.774 120.570 -0.113 0.000 2.202 381 I HA -0.087 4.085 4.170 0.003 0.000 0.242 381 I C 2.689 178.701 176.117 -0.175 0.000 1.091 381 I CA 0.612 61.829 61.300 -0.139 0.000 1.368 381 I CB -0.206 37.701 38.000 -0.154 0.000 1.058 381 I HN 0.120 nan 8.210 nan 0.000 0.410 382 L N 0.182 121.226 121.223 -0.298 0.000 2.046 382 L HA -0.222 4.119 4.340 0.003 0.000 0.208 382 L C 2.507 179.072 176.870 -0.507 0.000 1.077 382 L CA 1.347 55.814 54.840 -0.622 0.000 0.747 382 L CB -0.540 40.745 42.059 -1.291 0.000 0.896 382 L HN 0.266 nan 8.230 nan 0.000 0.432 383 L N -0.710 120.345 121.223 -0.280 0.000 2.072 383 L HA -0.181 4.161 4.340 0.003 0.000 0.205 383 L C 2.228 179.106 176.870 0.013 0.000 1.079 383 L CA 0.921 55.759 54.840 -0.003 0.000 0.752 383 L CB -0.554 41.558 42.059 0.088 0.000 0.906 383 L HN 0.233 nan 8.230 nan 0.000 0.436 384 D N -0.255 120.126 120.400 -0.031 0.000 2.117 384 D HA -0.147 4.494 4.640 0.003 0.000 0.197 384 D C 2.334 178.637 176.300 0.005 0.000 0.987 384 D CA 1.086 55.078 54.000 -0.013 0.000 0.829 384 D CB -0.171 40.606 40.800 -0.039 0.000 0.961 384 D HN 0.053 nan 8.370 nan 0.000 0.460 385 V N 0.666 120.577 119.914 -0.005 0.000 2.343 385 V HA -0.206 3.915 4.120 0.003 0.000 0.247 385 V C 2.464 178.600 176.094 0.070 0.000 1.051 385 V CA 1.575 63.903 62.300 0.047 0.000 1.036 385 V CB -0.472 31.415 31.823 0.106 0.000 0.654 385 V HN 0.137 nan 8.190 nan 0.000 0.451 386 S N -0.389 115.360 115.700 0.082 0.000 2.356 386 S HA -0.198 4.274 4.470 0.003 0.000 0.223 386 S C 2.098 176.770 174.600 0.119 0.000 1.032 386 S CA 1.487 59.783 58.200 0.160 0.000 1.005 386 S CB -0.324 63.056 63.200 0.301 0.000 0.867 386 S HN 0.524 nan 8.310 nan 0.000 0.449 387 R N 1.031 121.588 120.500 0.096 0.000 2.120 387 R HA 0.039 4.381 4.340 0.003 0.000 0.234 387 R C 2.413 178.746 176.300 0.055 0.000 1.123 387 R CA 1.068 57.211 56.100 0.073 0.000 0.975 387 R CB -0.418 29.918 30.300 0.060 0.000 0.866 387 R HN 0.399 nan 8.270 nan 0.000 0.446 388 A N 0.826 123.676 122.820 0.050 0.000 2.121 388 A HA -0.060 4.261 4.320 0.003 0.000 0.218 388 A C 1.918 179.530 177.584 0.046 0.000 1.154 388 A CA 0.921 52.983 52.037 0.042 0.000 0.679 388 A CB -0.246 18.777 19.000 0.038 0.000 0.795 388 A HN 0.189 nan 8.150 nan 0.000 0.458 389 L N -0.402 120.855 121.223 0.057 0.000 2.558 389 L HA 0.054 4.395 4.340 0.003 0.000 0.225 389 L C -0.133 176.766 176.870 0.047 0.000 1.128 389 L CA -0.310 54.563 54.840 0.054 0.000 0.868 389 L CB -0.283 41.816 42.059 0.066 0.000 1.006 389 L HN 0.168 nan 8.230 nan 0.000 0.454 390 D N 1.339 121.767 120.400 0.047 0.000 2.399 390 D HA 0.210 4.852 4.640 0.003 0.000 0.241 390 D C 0.388 176.706 176.300 0.031 0.000 1.133 390 D CA 0.183 54.207 54.000 0.039 0.000 0.890 390 D CB 1.145 41.969 40.800 0.040 0.000 1.201 390 D HN 0.058 nan 8.370 nan 0.000 0.432 391 A N 1.344 124.180 122.820 0.026 0.000 2.445 391 A HA 0.387 4.709 4.320 0.003 0.000 0.242 391 A C 0.088 177.684 177.584 0.020 0.000 1.075 391 A CA -0.182 51.868 52.037 0.021 0.000 0.777 391 A CB 0.665 19.676 19.000 0.018 0.000 1.013 391 A HN 0.347 nan 8.150 nan 0.000 0.493 392 V N 0.000 119.925 119.914 0.018 0.000 2.409 392 V HA 0.000 4.122 4.120 0.003 0.000 0.244 392 V CA 0.000 62.309 62.300 0.016 0.000 1.235 392 V CB 0.000 31.833 31.823 0.016 0.000 1.184 392 V HN 0.000 nan 8.190 nan 0.000 0.556