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 2zly_1_A DATA FIRST_RESID 5 DATA SEQUENCE STGQHPARYP GAAAGEPTLD SWQEPPHNRW AFAHLGEMVP SAAVSRRPXX DATA SEQUENCE XXGHALARLG AIAAQLPDLE QRLEQTYTDA FLVLRGTEVV AEYYRAGFAP DATA SEQUENCE DDRHLLMSVS KSLCGTVVGA LVDEGRIDPA QPVTEYVPEL AGSVYDGPSV DATA SEQUENCE LQVLDMQISI DYNEXXXDPA SEVQTHGRSA GWRTRRHGDP ADTYEFLTTL DATA SEQUENCE RGDGSTGEFQ YCSANTDVLA WIVERVTGLR YVEALSTYLW AKLDADRDAT DATA SEQUENCE ITVDTTGFGF AHGGVSCTAR DLARVGRMML DGGVAPGGRV VSEDWVRRVL DATA SEQUENCE AGGSHEAMTD KGFTNTFPDG SYTRQWWCTG NERGNVSGIG IHGQNLWLDP DATA SEQUENCE LTDSVIVKLS SWPDPYTEHW 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 0.000 174.643 174.600 0.071 0.000 1.055 5 S CA 0.000 58.221 58.200 0.034 0.000 1.107 5 S CB 0.000 63.222 63.200 0.036 0.000 0.593 6 T N -0.585 114.024 114.554 0.091 0.000 3.092 6 T HA 0.605 4.956 4.350 0.002 0.000 0.258 6 T C 1.357 176.091 174.700 0.057 0.000 1.031 6 T CA 0.659 62.884 62.100 0.208 0.000 0.925 6 T CB 0.082 69.090 68.868 0.233 0.000 1.036 6 T HN 1.848 nan 8.240 nan 0.000 0.544 7 G N 1.475 110.212 108.800 -0.106 0.000 2.693 7 G HA2 -0.227 3.734 3.960 0.002 0.000 0.226 7 G HA3 -0.227 3.734 3.960 0.002 0.000 0.226 7 G C -0.571 174.011 174.900 -0.529 0.000 1.354 7 G CA -0.364 44.602 45.100 -0.222 0.000 0.873 7 G HN 0.787 nan 8.290 nan 0.000 0.562 8 Q N 0.311 119.867 119.800 -0.407 0.000 2.332 8 Q HA 0.446 4.788 4.340 0.002 0.000 0.263 8 Q C -0.269 175.376 176.000 -0.592 0.000 0.979 8 Q CA -0.240 55.327 55.803 -0.394 0.000 0.885 8 Q CB 0.284 28.915 28.738 -0.178 0.000 1.218 8 Q HN 0.642 nan 8.270 nan 0.000 0.405 9 H N 2.768 121.746 119.070 -0.153 0.000 2.797 9 H HA 0.405 4.963 4.556 0.002 0.000 0.372 9 H C -2.266 173.017 175.328 -0.075 0.000 1.168 9 H CA -2.241 53.703 56.048 -0.174 0.000 1.163 9 H CB 1.129 30.695 29.762 -0.327 0.000 1.778 9 H HN 0.612 nan 8.280 nan 0.000 0.551 10 P HA 0.146 nan 4.420 nan 0.000 0.267 10 P C -0.422 176.873 177.300 -0.008 0.000 1.205 10 P CA -0.219 62.917 63.100 0.059 0.000 0.765 10 P CB 0.318 32.081 31.700 0.106 0.000 0.828 11 A N 3.352 126.123 122.820 -0.082 0.000 2.483 11 A HA 0.042 4.364 4.320 0.002 0.000 0.238 11 A C 1.682 179.101 177.584 -0.274 0.000 1.070 11 A CA -0.094 51.821 52.037 -0.203 0.000 0.770 11 A CB 0.066 18.913 19.000 -0.255 0.000 1.008 11 A HN 0.528 nan 8.150 nan 0.000 0.497 12 R N 0.297 120.539 120.500 -0.429 0.000 2.120 12 R HA -0.056 4.286 4.340 0.002 0.000 0.234 12 R C -0.055 175.836 176.300 -0.681 0.000 1.123 12 R CA 2.241 57.998 56.100 -0.572 0.000 0.975 12 R CB -0.357 29.502 30.300 -0.736 0.000 0.866 12 R HN 0.864 nan 8.270 nan 0.000 0.446 13 Y N -5.101 114.891 120.300 -0.514 0.000 2.625 13 Y HA 0.612 5.163 4.550 0.002 0.000 0.338 13 Y C -2.836 172.978 175.900 -0.144 0.000 1.123 13 Y CA -3.925 53.960 58.100 -0.358 0.000 1.046 13 Y CB 0.230 38.450 38.460 -0.401 0.000 1.299 13 Y HN -0.249 nan 8.280 nan 0.000 0.464 14 P HA 0.205 nan 4.420 nan 0.000 0.258 14 P C 0.756 178.123 177.300 0.111 0.000 1.187 14 P CA 2.370 65.526 63.100 0.094 0.000 0.767 14 P CB 0.356 32.131 31.700 0.126 0.000 0.770 15 G N 2.404 111.187 108.800 -0.028 0.000 2.175 15 G HA2 -0.168 3.793 3.960 0.002 0.000 0.244 15 G HA3 -0.168 3.793 3.960 0.002 0.000 0.244 15 G C 0.431 175.256 174.900 -0.124 0.000 0.982 15 G CA -0.108 44.982 45.100 -0.017 0.000 0.641 15 G HN 0.842 nan 8.290 nan 0.000 0.527 16 A N 0.401 122.943 122.820 -0.464 0.000 2.477 16 A HA 0.793 5.115 4.320 0.002 0.000 0.246 16 A C 1.128 178.543 177.584 -0.282 0.000 1.078 16 A CA 1.121 52.754 52.037 -0.674 0.000 0.770 16 A CB 0.333 18.482 19.000 -1.419 0.000 1.011 16 A HN 2.118 nan 8.150 nan 0.000 0.494 17 A N 1.802 124.550 122.820 -0.121 0.000 2.386 17 A HA 0.537 4.859 4.320 0.002 0.000 0.246 17 A C 0.999 178.528 177.584 -0.092 0.000 1.089 17 A CA 0.172 52.173 52.037 -0.060 0.000 0.790 17 A CB -0.287 18.726 19.000 0.022 0.000 1.042 17 A HN 2.309 nan 8.150 nan 0.000 0.497 18 A N 0.002 122.786 122.820 -0.060 0.000 2.546 18 A HA 0.465 4.787 4.320 0.002 0.000 0.243 18 A C 1.619 179.181 177.584 -0.038 0.000 1.063 18 A CA 0.832 52.841 52.037 -0.047 0.000 0.757 18 A CB -1.043 17.941 19.000 -0.026 0.000 0.991 18 A HN 2.764 nan 8.150 nan 0.000 0.503 19 G N 1.420 110.196 108.800 -0.041 0.000 2.162 19 G HA2 -0.184 3.778 3.960 0.002 0.000 0.260 19 G HA3 -0.184 3.778 3.960 0.002 0.000 0.260 19 G C -0.014 174.846 174.900 -0.066 0.000 0.976 19 G CA 0.513 45.595 45.100 -0.031 0.000 0.655 19 G HN 0.822 nan 8.290 nan 0.000 0.533 20 E N 0.908 121.037 120.200 -0.119 0.000 2.191 20 E HA 0.472 4.824 4.350 0.002 0.000 0.274 20 E C -2.303 174.170 176.600 -0.212 0.000 0.948 20 E CA -1.671 54.614 56.400 -0.193 0.000 0.802 20 E CB 2.616 32.214 29.700 -0.169 0.000 1.137 20 E HN 0.247 nan 8.360 nan 0.000 0.397 21 P HA 0.160 nan 4.420 nan 0.000 0.280 21 P C -0.248 177.048 177.300 -0.006 0.000 1.272 21 P CA -0.305 62.661 63.100 -0.223 0.000 0.819 21 P CB 0.890 32.589 31.700 -0.001 0.000 1.122 22 T N -2.326 112.250 114.554 0.038 0.000 2.922 22 T HA 0.235 4.587 4.350 0.002 0.000 0.281 22 T C 1.132 175.987 174.700 0.259 0.000 1.005 22 T CA -0.723 61.446 62.100 0.115 0.000 0.982 22 T CB 0.217 69.130 68.868 0.075 0.000 1.158 22 T HN 0.142 nan 8.240 nan 0.000 0.566 23 L N 0.319 121.690 121.223 0.247 0.000 2.261 23 L HA 0.007 4.349 4.340 0.002 0.000 0.216 23 L C 1.401 178.504 176.870 0.387 0.000 1.114 23 L CA 1.901 56.963 54.840 0.369 0.000 0.777 23 L CB -0.834 41.354 42.059 0.215 0.000 0.910 23 L HN 0.684 nan 8.230 nan 0.000 0.440 24 D N -2.109 118.412 120.400 0.201 0.000 2.349 24 D HA 0.078 4.720 4.640 0.002 0.000 0.214 24 D C 1.677 177.992 176.300 0.025 0.000 1.063 24 D CA 0.970 55.023 54.000 0.088 0.000 0.847 24 D CB 0.477 41.317 40.800 0.067 0.000 0.933 24 D HN 0.538 nan 8.370 nan 0.000 0.513 25 S N -0.490 115.253 115.700 0.073 0.000 2.632 25 S HA -0.006 4.466 4.470 0.002 0.000 0.237 25 S C 1.688 176.373 174.600 0.141 0.000 1.037 25 S CA -0.816 57.427 58.200 0.072 0.000 1.009 25 S CB -0.720 62.521 63.200 0.068 0.000 0.974 25 S HN 0.410 nan 8.310 nan 0.000 0.544 26 W N 1.875 123.262 121.300 0.143 0.000 2.525 26 W HA 0.082 4.744 4.660 0.002 0.000 0.259 26 W C 0.910 177.557 176.519 0.214 0.000 1.253 26 W CA 0.581 58.049 57.345 0.205 0.000 1.262 26 W CB -0.716 28.874 29.460 0.217 0.000 1.122 26 W HN 0.403 nan 8.180 nan 0.000 0.607 27 Q N 0.962 120.507 119.800 -0.426 0.000 2.432 27 Q HA 0.035 4.377 4.340 0.002 0.000 0.205 27 Q C 0.177 176.121 176.000 -0.093 0.000 0.945 27 Q CA 0.585 56.193 55.803 -0.325 0.000 0.924 27 Q CB 0.148 28.514 28.738 -0.621 0.000 1.016 27 Q HN 0.404 nan 8.270 nan 0.000 0.503 28 E N 1.949 122.140 120.200 -0.016 0.000 2.283 28 E HA 0.220 4.571 4.350 0.002 0.000 0.271 28 E C -2.413 174.153 176.600 -0.057 0.000 1.031 28 E CA -2.246 54.153 56.400 -0.001 0.000 0.868 28 E CB 0.785 30.520 29.700 0.059 0.000 1.094 28 E HN -0.034 nan 8.360 nan 0.000 0.401 29 P HA 0.103 nan 4.420 nan 0.000 0.277 29 P C -2.176 174.934 177.300 -0.317 0.000 1.240 29 P CA -1.435 61.553 63.100 -0.187 0.000 0.798 29 P CB 0.635 32.263 31.700 -0.120 0.000 0.979 30 P HA 0.011 nan 4.420 nan 0.000 0.255 30 P C 0.975 178.100 177.300 -0.292 0.000 1.248 30 P CA 0.701 63.647 63.100 -0.256 0.000 0.807 30 P CB -0.128 31.497 31.700 -0.125 0.000 1.150 31 H N 1.712 120.765 119.070 -0.027 0.000 2.421 31 H HA -0.088 4.469 4.556 0.002 0.000 0.298 31 H C 1.682 176.957 175.328 -0.090 0.000 1.087 31 H CA 1.661 57.705 56.048 -0.007 0.000 1.330 31 H CB -0.976 28.927 29.762 0.236 0.000 1.388 31 H HN 0.349 nan 8.280 nan 0.000 0.526 32 N N 1.967 120.589 118.700 -0.131 0.000 2.309 32 N HA -0.138 4.603 4.740 0.002 0.000 0.182 32 N C 1.686 176.762 175.510 -0.723 0.000 1.018 32 N CA 0.639 53.364 53.050 -0.542 0.000 0.876 32 N CB -0.485 37.463 38.487 -0.900 0.000 0.972 32 N HN 0.281 nan 8.380 nan 0.000 0.434 33 R N -0.789 119.476 120.500 -0.392 0.000 2.081 33 R HA -0.122 4.219 4.340 0.002 0.000 0.235 33 R C 1.849 178.108 176.300 -0.069 0.000 1.131 33 R CA 1.472 57.439 56.100 -0.222 0.000 0.960 33 R CB -0.571 29.642 30.300 -0.146 0.000 0.856 33 R HN 0.432 nan 8.270 nan 0.000 0.436 34 W N 1.442 122.598 121.300 -0.240 0.000 2.407 34 W HA -0.022 4.640 4.660 0.003 0.000 0.305 34 W C 2.254 178.872 176.519 0.165 0.000 1.196 34 W CA 1.390 58.707 57.345 -0.046 0.000 1.311 34 W CB -0.259 29.065 29.460 -0.226 0.000 1.135 34 W HN 0.052 nan 8.180 nan 0.000 0.514 35 A N -0.148 122.712 122.820 0.067 0.000 1.933 35 A HA -0.135 4.187 4.320 0.002 0.000 0.218 35 A C 1.790 179.388 177.584 0.023 0.000 1.175 35 A CA 1.380 53.374 52.037 -0.072 0.000 0.628 35 A CB -1.345 17.919 19.000 0.439 0.000 0.814 35 A HN 0.361 nan 8.150 nan 0.000 0.444 36 F N -0.246 119.686 119.950 -0.029 0.000 2.451 36 F HA 0.047 4.575 4.527 0.002 0.000 0.299 36 F C 2.381 178.066 175.800 -0.193 0.000 1.101 36 F CA 0.194 58.165 58.000 -0.048 0.000 1.436 36 F CB -0.843 38.172 39.000 0.024 0.000 1.074 36 F HN 0.302 nan 8.300 nan 0.000 0.553 37 A N -1.769 120.973 122.820 -0.130 0.000 2.348 37 A HA 0.128 4.449 4.320 0.002 0.000 0.224 37 A C 0.093 177.154 177.584 -0.873 0.000 1.227 37 A CA 0.195 51.982 52.037 -0.417 0.000 0.885 37 A CB -0.656 18.106 19.000 -0.397 0.000 0.933 37 A HN 0.424 nan 8.150 nan 0.000 0.506 38 H N -1.833 116.922 119.070 -0.525 0.000 3.064 38 H HA 0.208 4.765 4.556 0.003 0.000 0.232 38 H C 0.707 175.716 175.328 -0.532 0.000 1.308 38 H CA -0.420 55.268 56.048 -0.600 0.000 1.010 38 H CB 0.346 29.483 29.762 -1.041 0.000 2.408 38 H HN 0.205 nan 8.280 nan 0.000 0.599 39 L N 0.517 121.535 121.223 -0.340 0.000 2.201 39 L HA 0.075 4.416 4.340 0.002 0.000 0.212 39 L C 2.246 178.927 176.870 -0.316 0.000 1.105 39 L CA 1.816 56.418 54.840 -0.397 0.000 0.775 39 L CB -0.547 41.278 42.059 -0.391 0.000 0.913 39 L HN 0.531 nan 8.230 nan 0.000 0.440 40 G N -1.306 107.365 108.800 -0.215 0.000 2.470 40 G HA2 -0.219 3.743 3.960 0.002 0.000 0.220 40 G HA3 -0.219 3.743 3.960 0.002 0.000 0.220 40 G C 1.395 176.231 174.900 -0.106 0.000 1.121 40 G CA 0.543 45.553 45.100 -0.150 0.000 0.766 40 G HN 0.525 nan 8.290 nan 0.000 0.553 41 E N -0.558 119.594 120.200 -0.080 0.000 2.427 41 E HA 0.011 4.362 4.350 0.002 0.000 0.196 41 E C 1.958 178.568 176.600 0.015 0.000 1.028 41 E CA 0.430 56.847 56.400 0.028 0.000 0.864 41 E CB 0.036 29.852 29.700 0.193 0.000 0.813 41 E HN 0.380 nan 8.360 nan 0.000 0.514 42 M N -0.432 119.101 119.600 -0.111 0.000 2.740 42 M HA 0.148 4.630 4.480 0.002 0.000 0.253 42 M C 0.480 176.678 176.300 -0.170 0.000 1.341 42 M CA 0.511 55.720 55.300 -0.153 0.000 1.176 42 M CB 0.777 33.139 32.600 -0.397 0.000 1.310 42 M HN -0.264 nan 8.290 nan 0.000 0.531 43 V N 1.697 121.480 119.914 -0.219 0.000 2.638 43 V HA 0.402 4.523 4.120 0.002 0.000 0.306 43 V C -2.394 173.626 176.094 -0.122 0.000 1.052 43 V CA -1.763 60.443 62.300 -0.157 0.000 0.885 43 V CB 1.918 33.624 31.823 -0.195 0.000 0.999 43 V HN 0.076 nan 8.190 nan 0.000 0.424 44 P HA 0.224 nan 4.420 nan 0.000 0.264 44 P C -0.589 176.659 177.300 -0.088 0.000 1.183 44 P CA 0.492 63.541 63.100 -0.085 0.000 0.763 44 P CB 0.402 32.058 31.700 -0.074 0.000 0.807 45 S N 0.869 116.514 115.700 -0.092 0.000 2.541 45 S HA 0.758 5.230 4.470 0.002 0.000 0.271 45 S C -0.955 173.595 174.600 -0.084 0.000 1.133 45 S CA -0.582 57.564 58.200 -0.091 0.000 0.876 45 S CB 2.054 65.190 63.200 -0.107 0.000 1.105 45 S HN 0.513 nan 8.310 nan 0.000 0.470 46 A N 1.311 124.084 122.820 -0.077 0.000 2.337 46 A HA 0.902 5.224 4.320 0.002 0.000 0.331 46 A C -0.091 177.450 177.584 -0.072 0.000 1.137 46 A CA -0.702 51.292 52.037 -0.073 0.000 0.807 46 A CB 0.904 19.866 19.000 -0.064 0.000 1.250 46 A HN 1.123 nan 8.150 nan 0.000 0.468 47 A N 0.845 123.621 122.820 -0.072 0.000 2.401 47 A HA 0.543 4.864 4.320 0.002 0.000 0.259 47 A C -0.287 177.259 177.584 -0.064 0.000 1.103 47 A CA -0.211 51.784 52.037 -0.070 0.000 0.789 47 A CB 0.070 19.026 19.000 -0.074 0.000 1.035 47 A HN 1.110 nan 8.150 nan 0.000 0.491 48 V N 3.250 123.127 119.914 -0.061 0.000 2.311 48 V HA 0.256 4.378 4.120 0.002 0.000 0.275 48 V C 0.796 176.858 176.094 -0.053 0.000 1.022 48 V CA -0.327 61.941 62.300 -0.054 0.000 0.830 48 V CB 0.926 32.718 31.823 -0.051 0.000 1.012 48 V HN 0.950 nan 8.190 nan 0.000 0.452 49 S N 4.599 120.267 115.700 -0.053 0.000 2.549 49 S HA 0.159 4.630 4.470 0.002 0.000 0.283 49 S C 1.430 176.002 174.600 -0.047 0.000 1.320 49 S CA -0.381 57.786 58.200 -0.054 0.000 1.058 49 S CB 0.388 63.554 63.200 -0.057 0.000 0.882 49 S HN 0.851 nan 8.310 nan 0.000 0.498 50 R N 3.789 124.261 120.500 -0.047 0.000 2.275 50 R HA 0.176 4.517 4.340 0.002 0.000 0.199 50 R C 0.166 176.442 176.300 -0.039 0.000 0.989 50 R CA 0.253 56.328 56.100 -0.041 0.000 1.016 50 R CB 0.008 30.284 30.300 -0.040 0.000 0.918 50 R HN 0.432 nan 8.270 nan 0.000 0.473 51 R N 1.914 122.388 120.500 -0.044 0.000 2.407 51 R HA 0.374 4.715 4.340 0.002 0.000 0.303 51 R C -2.168 174.109 176.300 -0.039 0.000 0.981 51 R CA -2.086 53.989 56.100 -0.042 0.000 0.905 51 R CB 0.886 31.156 30.300 -0.050 0.000 1.099 51 R HN 0.050 nan 8.270 nan 0.000 0.459 58 H N 0.885 119.964 119.070 0.015 0.000 2.717 58 H HA 0.776 5.334 4.556 0.002 0.000 0.366 58 H C 0.003 175.339 175.328 0.013 0.000 1.132 58 H CA 0.019 56.078 56.048 0.018 0.000 1.180 58 H CB 1.819 31.592 29.762 0.017 0.000 1.678 58 H HN 0.257 nan 8.280 nan 0.000 0.537 59 A N 3.455 126.533 122.820 0.430 0.000 2.462 59 A HA 0.315 4.637 4.320 0.002 0.000 0.243 59 A C -0.552 177.047 177.584 0.026 0.000 1.076 59 A CA -0.351 51.765 52.037 0.133 0.000 0.773 59 A CB -0.013 19.066 19.000 0.132 0.000 1.010 59 A HN 0.470 nan 8.150 nan 0.000 0.493 60 L N 2.521 123.702 121.223 -0.069 0.000 2.280 60 L HA 0.658 5.000 4.340 0.002 0.000 0.287 60 L C 0.136 177.001 176.870 -0.010 0.000 1.023 60 L CA 0.029 54.864 54.840 -0.008 0.000 0.819 60 L CB 0.945 43.070 42.059 0.109 0.000 1.212 60 L HN 0.746 nan 8.230 nan 0.000 0.420 61 A N 6.050 128.917 122.820 0.078 0.000 2.310 61 A HA 0.751 5.073 4.320 0.002 0.000 0.304 61 A C -0.234 177.427 177.584 0.129 0.000 1.231 61 A CA -0.636 51.516 52.037 0.191 0.000 0.799 61 A CB 0.417 19.563 19.000 0.243 0.000 1.162 61 A HN 0.741 nan 8.150 nan 0.000 0.486 62 R N 3.492 124.076 120.500 0.141 0.000 2.651 62 R HA 0.277 4.618 4.340 0.002 0.000 0.282 62 R C -0.405 175.965 176.300 0.117 0.000 1.565 62 R CA -0.214 55.951 56.100 0.109 0.000 1.661 62 R CB 0.554 30.916 30.300 0.104 0.000 1.189 62 R HN 0.710 nan 8.270 nan 0.000 0.621 63 L N 0.696 121.983 121.223 0.107 0.000 2.612 63 L HA 0.210 4.551 4.340 0.002 0.000 0.230 63 L C 1.126 178.048 176.870 0.087 0.000 1.140 63 L CA 0.261 55.169 54.840 0.114 0.000 0.896 63 L CB -0.217 41.887 42.059 0.074 0.000 1.065 63 L HN 0.809 nan 8.230 nan 0.000 0.447 64 G N -0.062 108.780 108.800 0.069 0.000 2.527 64 G HA2 -0.057 3.905 3.960 0.002 0.000 0.227 64 G HA3 -0.057 3.905 3.960 0.002 0.000 0.227 64 G C 0.472 175.397 174.900 0.041 0.000 1.291 64 G CA -0.251 44.881 45.100 0.054 0.000 0.904 64 G HN 0.681 nan 8.290 nan 0.000 0.577 65 A N -2.932 119.908 122.820 0.034 0.000 3.246 65 A HA -0.127 4.195 4.320 0.002 0.000 0.224 65 A C 1.752 179.359 177.584 0.038 0.000 0.727 65 A CA 2.650 54.708 52.037 0.035 0.000 1.612 65 A CB -1.999 17.025 19.000 0.040 0.000 1.086 65 A HN 2.665 nan 8.150 nan 0.000 0.673 66 I N -4.181 116.415 120.570 0.044 0.000 4.557 66 I HA 0.727 4.899 4.170 0.002 0.000 0.333 66 I C 1.685 177.818 176.117 0.026 0.000 1.332 66 I CA 0.898 62.223 61.300 0.041 0.000 1.240 66 I CB 0.198 38.235 38.000 0.062 0.000 1.312 66 I HN 0.561 nan 8.210 nan 0.000 0.457 67 A N 1.970 124.804 122.820 0.024 0.000 1.972 67 A HA 0.067 4.388 4.320 0.002 0.000 0.219 67 A C 2.513 180.098 177.584 0.001 0.000 1.169 67 A CA 1.963 54.005 52.037 0.008 0.000 0.635 67 A CB -0.600 18.408 19.000 0.013 0.000 0.810 67 A HN 0.597 nan 8.150 nan 0.000 0.446 68 A N -0.732 122.093 122.820 0.008 0.000 1.933 68 A HA -0.191 4.131 4.320 0.002 0.000 0.218 68 A C 2.080 179.665 177.584 0.001 0.000 1.175 68 A CA 1.709 53.749 52.037 0.005 0.000 0.628 68 A CB -0.429 18.577 19.000 0.009 0.000 0.814 68 A HN 0.629 nan 8.150 nan 0.000 0.444 69 Q N -1.105 118.697 119.800 0.004 0.000 2.331 69 Q HA 0.252 4.594 4.340 0.002 0.000 0.203 69 Q C -0.264 175.731 176.000 -0.008 0.000 0.944 69 Q CA 0.457 56.261 55.803 0.001 0.000 0.892 69 Q CB 0.165 28.909 28.738 0.009 0.000 0.983 69 Q HN 0.568 nan 8.270 nan 0.000 0.482 70 L N 1.777 122.991 121.223 -0.014 0.000 2.495 70 L HA 0.284 4.625 4.340 0.002 0.000 0.248 70 L C -1.889 174.957 176.870 -0.041 0.000 1.229 70 L CA -1.371 53.449 54.840 -0.034 0.000 0.942 70 L CB 1.129 43.162 42.059 -0.044 0.000 1.242 70 L HN -0.057 nan 8.230 nan 0.000 0.484 71 P HA -0.134 nan 4.420 nan 0.000 0.220 71 P C 0.301 177.572 177.300 -0.048 0.000 1.148 71 P CA 1.158 64.237 63.100 -0.034 0.000 0.803 71 P CB 0.440 32.125 31.700 -0.025 0.000 0.782 72 D N -1.054 119.308 120.400 -0.064 0.000 2.388 72 D HA 0.059 4.700 4.640 0.002 0.000 0.221 72 D C 1.623 177.850 176.300 -0.122 0.000 1.133 72 D CA -0.288 53.664 54.000 -0.079 0.000 0.831 72 D CB -0.085 40.673 40.800 -0.071 0.000 0.962 72 D HN 0.021 nan 8.370 nan 0.000 0.502 73 L N 1.389 122.529 121.223 -0.139 0.000 2.012 73 L HA -0.148 4.193 4.340 0.002 0.000 0.210 73 L C 2.105 178.788 176.870 -0.313 0.000 1.073 73 L CA 1.930 56.638 54.840 -0.219 0.000 0.748 73 L CB -0.349 41.586 42.059 -0.207 0.000 0.891 73 L HN -0.014 nan 8.230 nan 0.000 0.431 74 E N -1.134 118.904 120.200 -0.270 0.000 2.077 74 E HA -0.317 4.034 4.350 0.002 0.000 0.193 74 E C 2.218 178.627 176.600 -0.317 0.000 0.989 74 E CA 1.457 57.642 56.400 -0.360 0.000 0.800 74 E CB -0.224 29.373 29.700 -0.171 0.000 0.746 74 E HN 0.702 nan 8.360 nan 0.000 0.452 75 Q N 0.227 119.912 119.800 -0.192 0.000 2.124 75 Q HA -0.190 4.152 4.340 0.002 0.000 0.202 75 Q C 2.155 178.055 176.000 -0.167 0.000 0.977 75 Q CA 1.407 57.122 55.803 -0.146 0.000 0.850 75 Q CB 0.062 28.743 28.738 -0.095 0.000 0.901 75 Q HN 0.207 nan 8.270 nan 0.000 0.429 76 R N -0.185 120.199 120.500 -0.193 0.000 2.115 76 R HA -0.058 4.283 4.340 0.002 0.000 0.230 76 R C 2.361 178.529 176.300 -0.221 0.000 1.111 76 R CA 1.087 57.080 56.100 -0.179 0.000 0.976 76 R CB -0.145 30.045 30.300 -0.183 0.000 0.870 76 R HN 0.311 nan 8.270 nan 0.000 0.445 77 L N 0.532 121.538 121.223 -0.361 0.000 2.056 77 L HA -0.144 4.197 4.340 0.002 0.000 0.207 77 L C 2.146 178.842 176.870 -0.290 0.000 1.078 77 L CA 1.386 55.968 54.840 -0.431 0.000 0.749 77 L CB -0.415 41.149 42.059 -0.825 0.000 0.901 77 L HN 0.217 nan 8.230 nan 0.000 0.433 78 E N 0.045 120.075 120.200 -0.283 0.000 2.058 78 E HA -0.281 4.070 4.350 0.002 0.000 0.194 78 E C 2.202 178.684 176.600 -0.198 0.000 0.997 78 E CA 1.264 57.554 56.400 -0.183 0.000 0.801 78 E CB -0.135 29.485 29.700 -0.134 0.000 0.746 78 E HN 0.544 nan 8.360 nan 0.000 0.450 79 Q N -0.144 119.583 119.800 -0.122 0.000 2.226 79 Q HA -0.092 4.250 4.340 0.002 0.000 0.204 79 Q C 1.538 177.624 176.000 0.143 0.000 0.975 79 Q CA 1.556 57.349 55.803 -0.016 0.000 0.866 79 Q CB 0.040 28.791 28.738 0.022 0.000 0.915 79 Q HN 0.305 nan 8.270 nan 0.000 0.440 80 T N -4.050 110.559 114.554 0.092 0.000 3.223 80 T HA 0.127 4.479 4.350 0.002 0.000 0.259 80 T C -0.381 174.496 174.700 0.296 0.000 1.015 80 T CA -0.539 61.685 62.100 0.207 0.000 0.908 80 T CB -0.323 68.658 68.868 0.188 0.000 1.054 80 T HN 0.248 nan 8.240 nan 0.000 0.567 81 Y N 0.614 120.927 120.300 0.022 0.000 3.389 81 Y HA -0.235 4.317 4.550 0.003 0.000 0.213 81 Y C 0.535 176.453 175.900 0.030 0.000 1.272 81 Y CA 0.310 58.428 58.100 0.031 0.000 1.444 81 Y CB -2.711 35.754 38.460 0.007 0.000 1.445 81 Y HN 0.319 nan 8.280 nan 0.000 0.583 82 T N 0.626 115.230 114.554 0.083 0.000 2.814 82 T HA 0.062 4.414 4.350 0.002 0.000 0.297 82 T C 0.947 175.706 174.700 0.099 0.000 0.956 82 T CA -0.114 62.023 62.100 0.062 0.000 1.123 82 T CB 0.874 69.739 68.868 -0.005 0.000 0.902 82 T HN 0.269 nan 8.240 nan 0.000 0.528 83 D N 1.515 121.888 120.400 -0.044 0.000 2.431 83 D HA 0.278 4.920 4.640 0.002 0.000 0.235 83 D C 0.665 176.749 176.300 -0.360 0.000 0.980 83 D CA 0.343 54.218 54.000 -0.209 0.000 0.912 83 D CB 0.421 41.044 40.800 -0.295 0.000 1.056 83 D HN 0.613 nan 8.370 nan 0.000 0.494 84 A N 0.154 122.779 122.820 -0.325 0.000 2.455 84 A HA 0.586 4.907 4.320 0.002 0.000 0.300 84 A C -1.845 175.720 177.584 -0.032 0.000 1.040 84 A CA -0.569 51.364 52.037 -0.173 0.000 0.697 84 A CB 1.605 20.562 19.000 -0.072 0.000 1.265 84 A HN 0.053 nan 8.150 nan 0.000 0.407 85 F N 2.078 121.874 119.950 -0.256 0.000 2.574 85 F HA 0.754 5.283 4.527 0.002 0.000 0.313 85 F C -1.641 174.057 175.800 -0.169 0.000 1.130 85 F CA -0.769 57.142 58.000 -0.149 0.000 0.936 85 F CB 1.599 40.553 39.000 -0.077 0.000 1.219 85 F HN 0.674 nan 8.300 nan 0.000 0.445 86 L N 6.848 127.647 121.223 -0.706 0.000 2.493 86 L HA 0.773 5.114 4.340 0.002 0.000 0.265 86 L C -1.877 174.661 176.870 -0.553 0.000 0.954 86 L CA -0.666 53.881 54.840 -0.489 0.000 0.844 86 L CB 2.145 44.118 42.059 -0.143 0.000 1.302 86 L HN 0.474 nan 8.230 nan 0.000 0.405 87 V N 5.229 124.906 119.914 -0.395 0.000 2.409 87 V HA 0.440 4.562 4.120 0.002 0.000 0.291 87 V C -0.541 175.499 176.094 -0.088 0.000 1.020 87 V CA -0.476 61.682 62.300 -0.237 0.000 0.848 87 V CB 1.609 33.330 31.823 -0.170 0.000 0.990 87 V HN 0.558 nan 8.190 nan 0.000 0.430 88 L N 6.041 127.237 121.223 -0.045 0.000 2.294 88 L HA 0.588 4.929 4.340 0.002 0.000 0.283 88 L C -0.024 176.852 176.870 0.009 0.000 1.015 88 L CA -0.117 54.718 54.840 -0.008 0.000 0.831 88 L CB 1.034 43.095 42.059 0.004 0.000 1.217 88 L HN 0.663 nan 8.230 nan 0.000 0.420 89 R N 4.487 124.994 120.500 0.012 0.000 2.246 89 R HA 0.600 4.941 4.340 0.002 0.000 0.332 89 R C 0.776 177.085 176.300 0.015 0.000 0.974 89 R CA 0.522 56.634 56.100 0.019 0.000 0.837 89 R CB 0.652 30.965 30.300 0.022 0.000 1.145 89 R HN 0.944 nan 8.270 nan 0.000 0.467 90 G N 2.437 111.245 108.800 0.014 0.000 2.602 90 G HA2 -0.449 3.512 3.960 0.002 0.000 0.310 90 G HA3 -0.449 3.512 3.960 0.002 0.000 0.310 90 G C 0.607 175.511 174.900 0.007 0.000 1.183 90 G CA 0.754 45.859 45.100 0.009 0.000 0.979 90 G HN 0.683 nan 8.290 nan 0.000 0.545 91 T N -1.119 113.438 114.554 0.006 0.000 3.092 91 T HA 0.502 4.853 4.350 0.002 0.000 0.258 91 T C 0.532 175.236 174.700 0.007 0.000 1.031 91 T CA 1.207 63.309 62.100 0.004 0.000 0.925 91 T CB 0.635 69.503 68.868 0.001 0.000 1.036 91 T HN 0.753 nan 8.240 nan 0.000 0.544 92 E N 1.460 121.666 120.200 0.010 0.000 2.166 92 E HA 0.444 4.796 4.350 0.002 0.000 0.275 92 E C -1.051 175.558 176.600 0.014 0.000 0.941 92 E CA -0.782 55.626 56.400 0.013 0.000 0.784 92 E CB 1.853 31.562 29.700 0.014 0.000 1.115 92 E HN 0.052 nan 8.360 nan 0.000 0.399 93 V N 5.984 125.909 119.914 0.019 0.000 2.415 93 V HA 0.001 4.122 4.120 0.002 0.000 0.267 93 V C 1.137 177.246 176.094 0.024 0.000 1.042 93 V CA 0.083 62.395 62.300 0.020 0.000 1.000 93 V CB 0.641 32.486 31.823 0.037 0.000 1.015 93 V HN 0.684 nan 8.190 nan 0.000 0.478 94 V N 1.981 121.905 119.914 0.017 0.000 3.643 94 V HA 0.764 4.885 4.120 0.002 0.000 0.280 94 V C 0.600 176.719 176.094 0.041 0.000 1.351 94 V CA 0.595 62.911 62.300 0.028 0.000 1.073 94 V CB 0.097 31.935 31.823 0.026 0.000 0.863 94 V HN 0.871 nan 8.190 nan 0.000 0.436 95 A N -0.152 122.688 122.820 0.032 0.000 2.577 95 A HA 0.799 5.120 4.320 0.002 0.000 0.297 95 A C -0.995 176.617 177.584 0.047 0.000 1.060 95 A CA -0.505 51.577 52.037 0.075 0.000 0.697 95 A CB 1.540 20.622 19.000 0.137 0.000 1.281 95 A HN 0.389 nan 8.150 nan 0.000 0.402 96 E N 0.003 120.270 120.200 0.111 0.000 2.356 96 E HA 0.548 4.900 4.350 0.002 0.000 0.275 96 E C -2.082 174.581 176.600 0.105 0.000 0.904 96 E CA -0.565 55.862 56.400 0.046 0.000 0.757 96 E CB 2.794 32.558 29.700 0.107 0.000 1.232 96 E HN 0.661 nan 8.360 nan 0.000 0.442 97 Y N 1.744 121.890 120.300 -0.257 0.000 2.479 97 Y HA 0.466 5.018 4.550 0.002 0.000 0.338 97 Y C -2.156 173.387 175.900 -0.597 0.000 1.055 97 Y CA -0.617 57.343 58.100 -0.233 0.000 1.023 97 Y CB 1.278 39.700 38.460 -0.063 0.000 1.287 97 Y HN 0.506 nan 8.280 nan 0.000 0.447 98 Y N 4.524 124.456 120.300 -0.613 0.000 2.457 98 Y HA 0.506 5.058 4.550 0.002 0.000 0.343 98 Y C -0.301 175.207 175.900 -0.653 0.000 0.994 98 Y CA -1.326 56.537 58.100 -0.396 0.000 1.031 98 Y CB 1.594 40.062 38.460 0.012 0.000 1.246 98 Y HN 0.692 nan 8.280 nan 0.000 0.449 99 R N 1.489 121.859 120.500 -0.216 0.000 2.774 99 R HA 0.699 5.041 4.340 0.002 0.000 0.269 99 R C -0.104 176.234 176.300 0.063 0.000 1.068 99 R CA -0.441 55.618 56.100 -0.068 0.000 1.180 99 R CB 0.412 30.773 30.300 0.100 0.000 1.077 99 R HN 0.714 nan 8.270 nan 0.000 0.513 100 A N 0.835 123.704 122.820 0.082 0.000 2.546 100 A HA 0.375 4.696 4.320 0.002 0.000 0.243 100 A C 1.408 179.060 177.584 0.112 0.000 1.063 100 A CA 0.516 52.612 52.037 0.098 0.000 0.757 100 A CB -0.766 18.275 19.000 0.069 0.000 0.991 100 A HN 1.292 nan 8.150 nan 0.000 0.503 101 G N 0.755 109.617 108.800 0.102 0.000 2.195 101 G HA2 -0.224 3.738 3.960 0.002 0.000 0.246 101 G HA3 -0.224 3.738 3.960 0.002 0.000 0.246 101 G C -0.003 174.976 174.900 0.132 0.000 0.984 101 G CA 0.427 45.581 45.100 0.091 0.000 0.633 101 G HN 1.442 nan 8.290 nan 0.000 0.525 102 F N 2.231 122.197 119.950 0.027 0.000 2.427 102 F HA 0.738 5.267 4.527 0.002 0.000 0.348 102 F C 0.381 176.171 175.800 -0.017 0.000 1.125 102 F CA -0.292 57.730 58.000 0.036 0.000 0.989 102 F CB 1.204 40.270 39.000 0.109 0.000 1.165 102 F HN 0.399 nan 8.300 nan 0.000 0.442 103 A N 7.234 129.811 122.820 -0.405 0.000 2.322 103 A HA 0.466 4.788 4.320 0.002 0.000 0.269 103 A C -1.914 175.357 177.584 -0.522 0.000 1.094 103 A CA -1.408 50.416 52.037 -0.355 0.000 0.807 103 A CB 0.236 19.048 19.000 -0.313 0.000 1.047 103 A HN 0.657 nan 8.150 nan 0.000 0.487 104 P HA -0.162 nan 4.420 nan 0.000 0.217 104 P C 0.373 177.425 177.300 -0.413 0.000 1.148 104 P CA 1.805 64.300 63.100 -1.008 0.000 0.828 104 P CB 0.086 31.372 31.700 -0.691 0.000 0.783 105 D N -2.855 117.369 120.400 -0.292 0.000 2.368 105 D HA 0.034 4.676 4.640 0.002 0.000 0.218 105 D C -0.060 176.128 176.300 -0.186 0.000 1.112 105 D CA -0.148 53.758 54.000 -0.156 0.000 0.834 105 D CB -0.700 40.032 40.800 -0.113 0.000 0.953 105 D HN 0.010 nan 8.370 nan 0.000 0.505 106 D N 1.148 121.316 120.400 -0.385 0.000 2.362 106 D HA 0.196 4.837 4.640 0.002 0.000 0.242 106 D C 0.517 176.711 176.300 -0.176 0.000 1.132 106 D CA 0.049 53.747 54.000 -0.503 0.000 0.907 106 D CB 1.118 41.182 40.800 -1.226 0.000 1.195 106 D HN 0.049 nan 8.370 nan 0.000 0.429 107 R N 0.875 121.351 120.500 -0.040 0.000 2.536 107 R HA 0.394 4.735 4.340 0.002 0.000 0.279 107 R C 0.002 176.498 176.300 0.326 0.000 1.001 107 R CA -0.650 55.545 56.100 0.159 0.000 1.027 107 R CB 1.435 31.774 30.300 0.064 0.000 1.096 107 R HN 0.478 nan 8.270 nan 0.000 0.502 108 H N 1.835 121.054 119.070 0.249 0.000 2.771 108 H HA 0.185 4.742 4.556 0.002 0.000 0.361 108 H C -1.178 174.210 175.328 0.099 0.000 1.108 108 H CA -0.935 55.245 56.048 0.219 0.000 1.201 108 H CB 1.658 31.543 29.762 0.204 0.000 1.681 108 H HN 0.312 nan 8.280 nan 0.000 0.534 109 L N 4.833 126.071 121.223 0.025 0.000 2.525 109 L HA -0.008 4.334 4.340 0.002 0.000 0.278 109 L C 0.373 177.400 176.870 0.261 0.000 1.218 109 L CA 0.521 55.413 54.840 0.088 0.000 0.878 109 L CB 0.135 42.157 42.059 -0.062 0.000 1.127 109 L HN 0.716 nan 8.230 nan 0.000 0.492 110 L N 4.842 126.180 121.223 0.192 0.000 2.529 110 L HA 0.030 4.371 4.340 0.002 0.000 0.223 110 L C 1.244 178.214 176.870 0.167 0.000 1.113 110 L CA -0.281 54.660 54.840 0.170 0.000 0.861 110 L CB -0.191 41.943 42.059 0.126 0.000 1.012 110 L HN 0.746 nan 8.230 nan 0.000 0.461 111 M N -0.639 119.089 119.600 0.214 0.000 7.319 111 M HA -0.370 4.112 4.480 0.002 0.000 0.191 111 M C 1.483 177.898 176.300 0.191 0.000 0.480 111 M CA 1.700 57.154 55.300 0.257 0.000 1.311 111 M CB -1.658 31.092 32.600 0.251 0.000 0.421 111 M HN 0.065 nan 8.290 nan 0.000 0.563 112 S N 0.280 116.110 115.700 0.216 0.000 2.603 112 S HA 0.111 4.583 4.470 0.002 0.000 0.229 112 S C 1.636 176.341 174.600 0.174 0.000 0.972 112 S CA 0.672 59.005 58.200 0.222 0.000 0.935 112 S CB -0.290 63.133 63.200 0.371 0.000 0.769 112 S HN 0.422 nan 8.310 nan 0.000 0.536 113 V N 1.609 121.602 119.914 0.131 0.000 2.568 113 V HA -0.168 3.953 4.120 0.002 0.000 0.253 113 V C 2.201 178.305 176.094 0.017 0.000 1.072 113 V CA 1.599 63.938 62.300 0.065 0.000 1.084 113 V CB -0.844 31.026 31.823 0.078 0.000 0.676 113 V HN 0.470 nan 8.190 nan 0.000 0.469 114 S N -0.342 115.387 115.700 0.048 0.000 2.402 114 S HA -0.252 4.219 4.470 0.002 0.000 0.233 114 S C 1.948 176.544 174.600 -0.006 0.000 1.030 114 S CA 1.466 59.680 58.200 0.024 0.000 1.003 114 S CB -0.276 62.928 63.200 0.007 0.000 0.813 114 S HN 0.646 nan 8.310 nan 0.000 0.477 115 K N 1.127 121.521 120.400 -0.010 0.000 2.097 115 K HA -0.008 4.314 4.320 0.002 0.000 0.206 115 K C 2.326 178.861 176.600 -0.109 0.000 1.049 115 K CA 1.442 57.712 56.287 -0.029 0.000 0.933 115 K CB -0.241 32.283 32.500 0.039 0.000 0.717 115 K HN 0.210 nan 8.250 nan 0.000 0.442 116 S N 1.120 116.662 115.700 -0.263 0.000 2.402 116 S HA -0.060 4.412 4.470 0.002 0.000 0.229 116 S C 1.770 176.221 174.600 -0.249 0.000 1.021 116 S CA 0.814 58.645 58.200 -0.615 0.000 0.974 116 S CB -0.083 62.328 63.200 -1.315 0.000 0.800 116 S HN 0.074 nan 8.310 nan 0.000 0.484 117 L N 0.851 122.032 121.223 -0.070 0.000 2.056 117 L HA -0.023 4.318 4.340 0.002 0.000 0.207 117 L C 2.594 179.546 176.870 0.137 0.000 1.078 117 L CA 1.089 55.984 54.840 0.091 0.000 0.749 117 L CB -1.189 40.946 42.059 0.127 0.000 0.901 117 L HN 0.445 nan 8.230 nan 0.000 0.433 118 C N -0.202 119.173 119.300 0.126 0.000 2.432 118 C HA -0.077 4.385 4.460 0.002 0.000 0.277 118 C C 2.937 178.006 174.990 0.132 0.000 1.249 118 C CA 0.895 60.020 59.018 0.178 0.000 1.725 118 C CB -1.334 26.436 27.740 0.051 0.000 2.028 118 C HN 0.638 nan 8.230 nan 0.000 0.477 119 G N -0.508 108.361 108.800 0.114 0.000 2.450 119 G HA2 -0.167 3.795 3.960 0.002 0.000 0.220 119 G HA3 -0.167 3.795 3.960 0.002 0.000 0.220 119 G C 1.744 176.806 174.900 0.270 0.000 1.130 119 G CA 1.621 46.854 45.100 0.223 0.000 0.760 119 G HN 0.569 nan 8.290 nan 0.000 0.557 120 T N 0.725 115.417 114.554 0.230 0.000 2.777 120 T HA -0.082 4.269 4.350 0.002 0.000 0.266 120 T C 2.572 177.247 174.700 -0.042 0.000 1.040 120 T CA 1.104 63.297 62.100 0.156 0.000 1.141 120 T CB -0.182 68.829 68.868 0.239 0.000 0.868 120 T HN 0.083 nan 8.240 nan 0.000 0.444 121 V N 1.396 121.325 119.914 0.026 0.000 2.343 121 V HA -0.153 3.968 4.120 0.002 0.000 0.247 121 V C 2.670 178.647 176.094 -0.196 0.000 1.051 121 V CA 1.290 63.567 62.300 -0.037 0.000 1.036 121 V CB -0.772 31.096 31.823 0.075 0.000 0.654 121 V HN 0.312 nan 8.190 nan 0.000 0.451 122 V N 1.056 120.886 119.914 -0.141 0.000 2.287 122 V HA -0.221 3.901 4.120 0.002 0.000 0.248 122 V C 2.668 178.483 176.094 -0.465 0.000 1.053 122 V CA 2.277 64.450 62.300 -0.211 0.000 1.027 122 V CB -1.497 30.300 31.823 -0.044 0.000 0.646 122 V HN 0.616 nan 8.190 nan 0.000 0.447 123 G N -0.502 107.787 108.800 -0.853 0.000 2.442 123 G HA2 -0.218 3.743 3.960 0.002 0.000 0.219 123 G HA3 -0.218 3.743 3.960 0.002 0.000 0.219 123 G C 1.754 176.139 174.900 -0.860 0.000 1.141 123 G CA 1.076 45.128 45.100 -1.747 0.000 0.763 123 G HN 0.624 nan 8.290 nan 0.000 0.554 124 A N 0.511 123.018 122.820 -0.520 0.000 1.902 124 A HA 0.109 4.430 4.320 0.002 0.000 0.217 124 A C 2.398 179.835 177.584 -0.245 0.000 1.181 124 A CA 1.239 53.116 52.037 -0.267 0.000 0.623 124 A CB -0.353 18.598 19.000 -0.081 0.000 0.818 124 A HN 0.361 nan 8.150 nan 0.000 0.443 125 L N -0.645 120.365 121.223 -0.354 0.000 2.217 125 L HA -0.090 4.251 4.340 0.002 0.000 0.211 125 L C 2.382 179.135 176.870 -0.194 0.000 1.107 125 L CA 0.444 55.106 54.840 -0.296 0.000 0.783 125 L CB -0.319 41.517 42.059 -0.372 0.000 0.919 125 L HN 0.225 nan 8.230 nan 0.000 0.442 126 V N -0.126 119.654 119.914 -0.224 0.000 2.358 126 V HA -0.293 3.828 4.120 0.002 0.000 0.246 126 V C 2.185 178.239 176.094 -0.067 0.000 1.047 126 V CA 2.059 64.290 62.300 -0.116 0.000 1.035 126 V CB -0.413 31.359 31.823 -0.084 0.000 0.658 126 V HN 0.459 nan 8.190 nan 0.000 0.452 127 D N 0.207 120.542 120.400 -0.109 0.000 2.178 127 D HA -0.183 4.459 4.640 0.002 0.000 0.201 127 D C 2.101 178.391 176.300 -0.017 0.000 0.980 127 D CA 1.268 55.241 54.000 -0.045 0.000 0.842 127 D CB -0.050 40.712 40.800 -0.064 0.000 0.948 127 D HN 0.542 nan 8.370 nan 0.000 0.472 128 E N -1.135 119.050 120.200 -0.026 0.000 2.435 128 E HA 0.139 4.491 4.350 0.002 0.000 0.195 128 E C 1.249 177.854 176.600 0.008 0.000 1.029 128 E CA 0.489 56.892 56.400 0.005 0.000 0.865 128 E CB 0.193 29.908 29.700 0.026 0.000 0.833 128 E HN 0.385 nan 8.360 nan 0.000 0.510 129 G N 1.852 110.650 108.800 -0.002 0.000 2.136 129 G HA2 -0.320 3.642 3.960 0.002 0.000 0.242 129 G HA3 -0.320 3.642 3.960 0.002 0.000 0.242 129 G C 0.798 175.711 174.900 0.021 0.000 0.989 129 G CA 0.359 45.469 45.100 0.016 0.000 0.682 129 G HN 0.234 nan 8.290 nan 0.000 0.522 130 R N -0.837 119.658 120.500 -0.007 0.000 2.265 130 R HA 0.409 4.751 4.340 0.002 0.000 0.194 130 R C 0.819 177.101 176.300 -0.031 0.000 0.931 130 R CA 0.468 56.567 56.100 -0.002 0.000 1.032 130 R CB 0.637 30.920 30.300 -0.028 0.000 0.980 130 R HN 0.474 nan 8.270 nan 0.000 0.497 131 I N 1.015 121.536 120.570 -0.081 0.000 2.498 131 I HA 0.151 4.322 4.170 0.002 0.000 0.290 131 I C -1.096 175.035 176.117 0.024 0.000 1.032 131 I CA -0.963 60.251 61.300 -0.145 0.000 1.073 131 I CB 2.299 40.123 38.000 -0.295 0.000 1.251 131 I HN -0.186 nan 8.210 nan 0.000 0.426 132 D N 8.414 128.913 120.400 0.166 0.000 2.427 132 D HA 0.327 4.968 4.640 0.002 0.000 0.226 132 D C -1.895 174.505 176.300 0.166 0.000 1.076 132 D CA -2.302 51.792 54.000 0.156 0.000 0.849 132 D CB 2.003 42.898 40.800 0.158 0.000 1.052 132 D HN 0.119 nan 8.370 nan 0.000 0.515 133 P HA -0.099 nan 4.420 nan 0.000 0.220 133 P C 0.845 178.212 177.300 0.112 0.000 1.144 133 P CA 0.922 64.099 63.100 0.129 0.000 0.800 133 P CB 0.295 32.081 31.700 0.142 0.000 0.772 134 A N -1.578 121.301 122.820 0.098 0.000 2.067 134 A HA -0.075 4.247 4.320 0.002 0.000 0.217 134 A C 1.348 178.971 177.584 0.064 0.000 1.156 134 A CA 0.733 52.812 52.037 0.069 0.000 0.683 134 A CB -0.588 18.444 19.000 0.052 0.000 0.808 134 A HN 0.126 nan 8.150 nan 0.000 0.455 135 Q N 0.522 120.378 119.800 0.093 0.000 2.394 135 Q HA 0.243 4.584 4.340 0.002 0.000 0.248 135 Q C -2.435 173.601 176.000 0.060 0.000 0.992 135 Q CA -1.933 53.901 55.803 0.053 0.000 0.888 135 Q CB 0.301 29.061 28.738 0.037 0.000 1.257 135 Q HN 0.277 nan 8.270 nan 0.000 0.462 136 P HA 0.010 nan 4.420 nan 0.000 0.274 136 P C 0.795 178.108 177.300 0.021 0.000 1.231 136 P CA -0.077 63.025 63.100 0.002 0.000 0.790 136 P CB 0.752 32.430 31.700 -0.037 0.000 0.951 137 V N 2.229 122.174 119.914 0.052 0.000 2.370 137 V HA -0.278 3.844 4.120 0.002 0.000 0.252 137 V C 2.530 178.607 176.094 -0.028 0.000 1.068 137 V CA 3.071 65.403 62.300 0.053 0.000 1.061 137 V CB -2.047 29.792 31.823 0.025 0.000 0.656 137 V HN 0.737 nan 8.190 nan 0.000 0.455 138 T N -1.756 112.752 114.554 -0.076 0.000 3.051 138 T HA -0.163 4.189 4.350 0.002 0.000 0.269 138 T C 1.598 176.189 174.700 -0.182 0.000 1.127 138 T CA 1.266 63.288 62.100 -0.130 0.000 1.107 138 T CB -0.254 68.553 68.868 -0.102 0.000 0.898 138 T HN 0.519 nan 8.240 nan 0.000 0.517 139 E N 0.831 120.877 120.200 -0.256 0.000 2.153 139 E HA -0.120 4.231 4.350 0.002 0.000 0.194 139 E C 1.062 177.331 176.600 -0.552 0.000 0.988 139 E CA 1.325 57.453 56.400 -0.453 0.000 0.811 139 E CB -0.389 28.910 29.700 -0.668 0.000 0.746 139 E HN 0.783 nan 8.360 nan 0.000 0.466 140 Y N -1.561 118.667 120.300 -0.120 0.000 2.558 140 Y HA 0.320 4.871 4.550 0.002 0.000 0.273 140 Y C 0.384 176.152 175.900 -0.220 0.000 1.100 140 Y CA -0.047 57.972 58.100 -0.135 0.000 1.276 140 Y CB 1.054 39.445 38.460 -0.115 0.000 1.196 140 Y HN -0.187 nan 8.280 nan 0.000 0.527 141 V N 2.385 122.192 119.914 -0.179 0.000 2.315 141 V HA 0.224 4.345 4.120 0.002 0.000 0.265 141 V C -2.082 173.812 176.094 -0.332 0.000 1.019 141 V CA -1.389 60.657 62.300 -0.423 0.000 0.824 141 V CB 1.140 32.432 31.823 -0.885 0.000 1.072 141 V HN -0.009 nan 8.190 nan 0.000 0.448 142 P HA -0.125 nan 4.420 nan 0.000 0.219 142 P C 1.224 178.434 177.300 -0.149 0.000 1.146 142 P CA 1.050 64.053 63.100 -0.161 0.000 0.808 142 P CB 0.429 32.055 31.700 -0.123 0.000 0.779 143 E N -1.097 118.999 120.200 -0.174 0.000 2.472 143 E HA -0.030 4.321 4.350 0.002 0.000 0.200 143 E C 1.453 177.996 176.600 -0.095 0.000 1.046 143 E CA 0.446 56.789 56.400 -0.095 0.000 0.871 143 E CB -0.803 28.896 29.700 -0.001 0.000 0.806 143 E HN 0.275 nan 8.360 nan 0.000 0.533 144 L N 0.149 121.253 121.223 -0.197 0.000 2.591 144 L HA 0.212 4.553 4.340 0.002 0.000 0.228 144 L C 0.711 177.553 176.870 -0.046 0.000 1.133 144 L CA -0.547 54.223 54.840 -0.117 0.000 0.880 144 L CB -0.145 41.798 42.059 -0.194 0.000 1.033 144 L HN 0.026 nan 8.230 nan 0.000 0.450 145 A N -0.073 122.710 122.820 -0.062 0.000 2.561 145 A HA 0.336 4.657 4.320 0.002 0.000 0.234 145 A C 1.486 179.055 177.584 -0.025 0.000 1.055 145 A CA 0.806 52.818 52.037 -0.043 0.000 0.756 145 A CB -0.207 18.764 19.000 -0.049 0.000 0.986 145 A HN 0.586 nan 8.150 nan 0.000 0.505 146 G N 0.796 109.580 108.800 -0.025 0.000 2.199 146 G HA2 -0.169 3.792 3.960 0.002 0.000 0.254 146 G HA3 -0.169 3.792 3.960 0.002 0.000 0.254 146 G C 0.607 175.493 174.900 -0.023 0.000 0.982 146 G CA 1.132 46.219 45.100 -0.023 0.000 0.632 146 G HN 2.235 nan 8.290 nan 0.000 0.529 147 S N -1.509 114.182 115.700 -0.015 0.000 2.767 147 S HA 0.682 5.154 4.470 0.002 0.000 0.300 147 S C 1.254 175.813 174.600 -0.068 0.000 1.123 147 S CA 0.321 58.510 58.200 -0.019 0.000 0.992 147 S CB 1.865 65.096 63.200 0.051 0.000 1.138 147 S HN 1.217 nan 8.310 nan 0.000 0.550 148 V N 0.461 120.282 119.914 -0.155 0.000 2.867 148 V HA -0.059 4.062 4.120 0.002 0.000 0.260 148 V C 0.771 176.634 176.094 -0.386 0.000 1.099 148 V CA 1.443 63.565 62.300 -0.296 0.000 1.122 148 V CB -1.188 30.382 31.823 -0.423 0.000 0.708 148 V HN 0.824 nan 8.190 nan 0.000 0.490 149 Y N -0.484 119.775 120.300 -0.070 0.000 2.470 149 Y HA 0.300 4.851 4.550 0.002 0.000 0.284 149 Y C 0.820 176.675 175.900 -0.075 0.000 1.188 149 Y CA -0.373 57.684 58.100 -0.072 0.000 1.269 149 Y CB 0.011 38.423 38.460 -0.079 0.000 1.094 149 Y HN 0.241 nan 8.280 nan 0.000 0.518 150 D N 0.041 120.448 120.400 0.012 0.000 2.411 150 D HA 0.400 5.041 4.640 0.002 0.000 0.225 150 D C 0.977 177.260 176.300 -0.029 0.000 1.156 150 D CA 0.928 54.920 54.000 -0.014 0.000 0.874 150 D CB 0.556 41.339 40.800 -0.028 0.000 1.034 150 D HN 0.456 nan 8.370 nan 0.000 0.502 151 G N 4.730 113.518 108.800 -0.020 0.000 3.131 151 G HA2 -0.184 3.777 3.960 0.002 0.000 0.198 151 G HA3 -0.184 3.777 3.960 0.002 0.000 0.198 151 G C -1.941 172.953 174.900 -0.010 0.000 1.435 151 G CA -0.490 44.596 45.100 -0.023 0.000 1.016 151 G HN 0.545 nan 8.290 nan 0.000 0.499 152 P HA 0.427 nan 4.420 nan 0.000 0.268 152 P C 0.398 177.723 177.300 0.042 0.000 1.208 152 P CA 0.699 63.808 63.100 0.015 0.000 0.777 152 P CB 1.030 32.739 31.700 0.015 0.000 0.875 153 S N 0.154 115.882 115.700 0.045 0.000 2.652 153 S HA 0.163 4.634 4.470 0.002 0.000 0.270 153 S C 1.240 175.891 174.600 0.085 0.000 1.243 153 S CA -0.702 57.535 58.200 0.061 0.000 0.999 153 S CB 0.469 63.702 63.200 0.054 0.000 0.973 153 S HN 0.148 nan 8.310 nan 0.000 0.544 154 V N 1.161 121.138 119.914 0.105 0.000 2.392 154 V HA -0.134 3.988 4.120 0.002 0.000 0.249 154 V C 2.329 178.481 176.094 0.095 0.000 1.059 154 V CA 1.836 64.197 62.300 0.101 0.000 1.051 154 V CB -1.093 30.796 31.823 0.110 0.000 0.658 154 V HN 0.821 nan 8.190 nan 0.000 0.455 155 L N 0.003 121.282 121.223 0.094 0.000 2.083 155 L HA -0.184 4.157 4.340 0.002 0.000 0.209 155 L C 2.410 179.326 176.870 0.077 0.000 1.083 155 L CA 1.866 56.758 54.840 0.087 0.000 0.752 155 L CB -0.698 41.403 42.059 0.070 0.000 0.899 155 L HN 0.347 nan 8.230 nan 0.000 0.433 156 Q N -1.441 118.399 119.800 0.068 0.000 2.224 156 Q HA -0.140 4.202 4.340 0.002 0.000 0.203 156 Q C 2.119 178.158 176.000 0.066 0.000 0.970 156 Q CA 1.510 57.348 55.803 0.059 0.000 0.865 156 Q CB -0.075 28.687 28.738 0.040 0.000 0.922 156 Q HN 0.470 nan 8.270 nan 0.000 0.445 157 V N 0.778 120.744 119.914 0.086 0.000 2.323 157 V HA -0.238 3.883 4.120 0.002 0.000 0.244 157 V C 2.142 178.285 176.094 0.082 0.000 1.041 157 V CA 1.365 63.719 62.300 0.091 0.000 1.025 157 V CB -0.468 31.406 31.823 0.085 0.000 0.656 157 V HN 0.337 nan 8.190 nan 0.000 0.451 158 L N 0.047 121.332 121.223 0.103 0.000 2.081 158 L HA -0.221 4.121 4.340 0.002 0.000 0.212 158 L C 1.913 178.896 176.870 0.188 0.000 1.080 158 L CA 1.610 56.533 54.840 0.138 0.000 0.754 158 L CB -0.480 41.668 42.059 0.148 0.000 0.893 158 L HN 0.367 nan 8.230 nan 0.000 0.433 159 D N -1.135 119.365 120.400 0.166 0.000 2.339 159 D HA 0.078 4.719 4.640 0.002 0.000 0.217 159 D C 0.816 177.256 176.300 0.233 0.000 1.050 159 D CA 0.176 54.324 54.000 0.247 0.000 0.856 159 D CB 0.350 41.239 40.800 0.148 0.000 0.922 159 D HN 0.124 nan 8.370 nan 0.000 0.518 160 M N 0.192 119.839 119.600 0.078 0.000 2.297 160 M HA -0.264 4.217 4.480 0.002 0.000 0.200 160 M C -0.535 175.694 176.300 -0.119 0.000 0.414 160 M CA 0.684 55.908 55.300 -0.127 0.000 0.449 160 M CB -1.944 30.407 32.600 -0.416 0.000 1.436 160 M HN 0.122 nan 8.290 nan 0.000 0.912 161 Q N 0.489 120.274 119.800 -0.025 0.000 2.404 161 Q HA 0.561 4.902 4.340 0.002 0.000 0.368 161 Q C -0.398 175.570 176.000 -0.054 0.000 0.939 161 Q CA -0.007 55.788 55.803 -0.013 0.000 1.099 161 Q CB 0.738 29.505 28.738 0.048 0.000 1.284 161 Q HN 0.596 nan 8.270 nan 0.000 0.421 162 I N -0.077 120.425 120.570 -0.114 0.000 2.466 162 I HA 0.231 4.403 4.170 0.002 0.000 0.289 162 I C -0.093 175.921 176.117 -0.172 0.000 1.026 162 I CA -0.827 60.390 61.300 -0.138 0.000 1.078 162 I CB 2.191 40.087 38.000 -0.173 0.000 1.249 162 I HN -0.019 nan 8.210 nan 0.000 0.429 163 S N 6.990 122.604 115.700 -0.142 0.000 2.481 163 S HA 0.592 5.064 4.470 0.002 0.000 0.276 163 S C -0.518 173.990 174.600 -0.154 0.000 1.247 163 S CA -0.139 57.983 58.200 -0.129 0.000 1.053 163 S CB -0.098 63.049 63.200 -0.088 0.000 0.925 163 S HN 0.397 nan 8.310 nan 0.000 0.491 164 I N 3.449 123.934 120.570 -0.142 0.000 2.582 164 I HA 0.260 4.432 4.170 0.002 0.000 0.292 164 I C -0.735 175.360 176.117 -0.036 0.000 1.066 164 I CA -0.925 60.297 61.300 -0.130 0.000 1.053 164 I CB 2.082 39.978 38.000 -0.172 0.000 1.241 164 I HN 0.456 nan 8.210 nan 0.000 0.421 165 D N 5.592 125.979 120.400 -0.021 0.000 2.416 165 D HA 0.040 4.681 4.640 0.002 0.000 0.240 165 D C -1.353 175.002 176.300 0.092 0.000 1.250 165 D CA 0.585 54.596 54.000 0.018 0.000 0.967 165 D CB -0.067 40.726 40.800 -0.013 0.000 1.059 165 D HN 0.376 nan 8.370 nan 0.000 0.512 166 Y N 3.933 124.215 120.300 -0.031 0.000 2.400 166 Y HA 0.209 4.761 4.550 0.003 0.000 0.335 166 Y C -0.614 175.303 175.900 0.029 0.000 1.066 166 Y CA -1.186 56.919 58.100 0.008 0.000 1.285 166 Y CB 0.482 38.937 38.460 -0.008 0.000 1.103 166 Y HN 0.168 nan 8.280 nan 0.000 0.490 167 N N 4.327 122.997 118.700 -0.049 0.000 2.475 167 N HA 0.047 4.789 4.740 0.002 0.000 0.267 167 N C -0.409 175.104 175.510 0.005 0.000 1.169 167 N CA 0.460 53.509 53.050 -0.003 0.000 0.947 167 N CB 0.716 39.188 38.487 -0.024 0.000 1.061 167 N HN 0.658 nan 8.380 nan 0.000 0.466 173 P HA -0.001 nan 4.420 nan 0.000 0.225 173 P C 0.970 178.286 177.300 0.027 0.000 1.148 173 P CA 0.563 63.682 63.100 0.031 0.000 0.779 173 P CB 0.305 32.025 31.700 0.034 0.000 0.780 174 A N 0.372 123.206 122.820 0.024 0.000 2.072 174 A HA 0.061 4.383 4.320 0.002 0.000 0.216 174 A C 1.384 178.974 177.584 0.010 0.000 1.156 174 A CA 0.417 52.466 52.037 0.021 0.000 0.701 174 A CB -1.070 17.942 19.000 0.020 0.000 0.816 174 A HN 0.379 nan 8.150 nan 0.000 0.458 175 S N 0.016 115.717 115.700 0.001 0.000 2.566 175 S HA 0.095 4.566 4.470 0.002 0.000 0.280 175 S C 0.523 175.081 174.600 -0.070 0.000 1.343 175 S CA 0.364 58.545 58.200 -0.032 0.000 1.036 175 S CB 0.731 63.921 63.200 -0.016 0.000 0.866 175 S HN 0.355 nan 8.310 nan 0.000 0.526 176 E N 1.131 121.216 120.200 -0.192 0.000 2.150 176 E HA -0.050 4.302 4.350 0.002 0.000 0.193 176 E C 1.934 178.322 176.600 -0.352 0.000 0.985 176 E CA 0.947 57.171 56.400 -0.292 0.000 0.814 176 E CB -0.491 28.770 29.700 -0.731 0.000 0.752 176 E HN 0.544 nan 8.360 nan 0.000 0.466 177 V N 0.616 120.324 119.914 -0.342 0.000 2.295 177 V HA -0.311 3.810 4.120 0.002 0.000 0.246 177 V C 1.798 177.916 176.094 0.040 0.000 1.049 177 V CA 1.966 64.247 62.300 -0.033 0.000 1.024 177 V CB -0.110 31.774 31.823 0.101 0.000 0.648 177 V HN 0.304 nan 8.190 nan 0.000 0.447 178 Q N -0.944 118.864 119.800 0.013 0.000 2.187 178 Q HA -0.109 4.232 4.340 0.002 0.000 0.199 178 Q C 2.205 178.196 176.000 -0.016 0.000 0.957 178 Q CA 1.825 57.647 55.803 0.032 0.000 0.857 178 Q CB -0.256 28.507 28.738 0.042 0.000 0.929 178 Q HN 0.653 nan 8.270 nan 0.000 0.453 179 T N 0.036 114.561 114.554 -0.048 0.000 2.788 179 T HA -0.189 4.163 4.350 0.002 0.000 0.268 179 T C 1.580 176.074 174.700 -0.344 0.000 1.044 179 T CA 1.402 63.451 62.100 -0.084 0.000 1.139 179 T CB -0.333 68.568 68.868 0.055 0.000 0.867 179 T HN 0.466 nan 8.240 nan 0.000 0.454 180 H N 0.166 118.811 119.070 -0.708 0.000 2.353 180 H HA -0.053 4.504 4.556 0.003 0.000 0.300 180 H C 2.514 177.615 175.328 -0.380 0.000 1.090 180 H CA 1.042 56.477 56.048 -1.021 0.000 1.327 180 H CB -0.288 29.174 29.762 -0.499 0.000 1.383 180 H HN 0.394 nan 8.280 nan 0.000 0.508 181 G N 0.062 108.830 108.800 -0.053 0.000 2.408 181 G HA2 -0.206 3.756 3.960 0.002 0.000 0.217 181 G HA3 -0.206 3.756 3.960 0.002 0.000 0.217 181 G C 1.706 176.560 174.900 -0.076 0.000 1.150 181 G CA 0.280 45.333 45.100 -0.078 0.000 0.776 181 G HN 0.346 nan 8.290 nan 0.000 0.542 182 R N 0.504 120.972 120.500 -0.053 0.000 2.092 182 R HA -0.001 4.341 4.340 0.002 0.000 0.231 182 R C 2.863 179.132 176.300 -0.052 0.000 1.119 182 R CA 1.299 57.379 56.100 -0.033 0.000 0.970 182 R CB -0.339 29.953 30.300 -0.014 0.000 0.864 182 R HN 0.280 nan 8.270 nan 0.000 0.440 183 S N 0.615 116.263 115.700 -0.087 0.000 2.442 183 S HA -0.073 4.399 4.470 0.002 0.000 0.236 183 S C 1.754 176.322 174.600 -0.053 0.000 1.007 183 S CA 1.190 59.356 58.200 -0.056 0.000 0.965 183 S CB 0.150 63.307 63.200 -0.071 0.000 0.773 183 S HN 0.446 nan 8.310 nan 0.000 0.504 184 A N -0.118 122.638 122.820 -0.106 0.000 2.303 184 A HA 0.576 4.897 4.320 0.002 0.000 0.217 184 A C 1.541 179.001 177.584 -0.206 0.000 1.205 184 A CA 0.637 52.564 52.037 -0.184 0.000 0.875 184 A CB -0.207 18.559 19.000 -0.390 0.000 0.910 184 A HN 0.801 nan 8.150 nan 0.000 0.501 185 G N -2.733 105.999 108.800 -0.113 0.000 2.159 185 G HA2 -0.248 3.713 3.960 0.002 0.000 0.227 185 G HA3 -0.248 3.713 3.960 0.002 0.000 0.227 185 G C 0.440 175.365 174.900 0.041 0.000 0.986 185 G CA 0.347 45.426 45.100 -0.035 0.000 0.651 185 G HN 0.373 nan 8.290 nan 0.000 0.523 186 W N 0.841 121.945 121.300 -0.328 0.000 2.678 186 W HA 0.425 5.087 4.660 0.002 0.000 0.256 186 W C 1.598 178.020 176.519 -0.162 0.000 1.280 186 W CA 0.621 57.791 57.345 -0.290 0.000 1.345 186 W CB 0.145 29.376 29.460 -0.381 0.000 1.118 186 W HN 0.246 nan 8.180 nan 0.000 0.629 187 R N -1.557 118.989 120.500 0.076 0.000 2.799 187 R HA 0.345 4.687 4.340 0.002 0.000 0.270 187 R C -0.338 175.972 176.300 0.016 0.000 1.010 187 R CA -0.808 55.313 56.100 0.036 0.000 0.916 187 R CB 1.275 31.607 30.300 0.054 0.000 1.228 187 R HN -0.407 nan 8.270 nan 0.000 0.469 188 T N 2.438 116.999 114.554 0.013 0.000 2.888 188 T HA 0.098 4.449 4.350 0.002 0.000 0.301 188 T C 0.371 175.084 174.700 0.021 0.000 1.001 188 T CA 0.041 62.149 62.100 0.014 0.000 1.147 188 T CB 0.211 69.088 68.868 0.015 0.000 0.931 188 T HN 0.199 nan 8.240 nan 0.000 0.541 189 R N 2.553 123.067 120.500 0.023 0.000 2.623 189 R HA 0.241 4.582 4.340 0.002 0.000 0.271 189 R C 0.522 176.847 176.300 0.043 0.000 1.043 189 R CA 0.053 56.170 56.100 0.028 0.000 1.083 189 R CB 0.538 30.857 30.300 0.031 0.000 0.974 189 R HN 0.525 nan 8.270 nan 0.000 0.436 190 R N 0.730 121.258 120.500 0.046 0.000 2.668 190 R HA 0.167 4.508 4.340 0.002 0.000 0.279 190 R C -0.404 175.950 176.300 0.090 0.000 0.976 190 R CA -1.071 55.071 56.100 0.069 0.000 0.978 190 R CB 0.982 31.317 30.300 0.059 0.000 1.133 190 R HN 0.532 nan 8.270 nan 0.000 0.484 191 H N -0.080 119.004 119.070 0.023 0.000 2.964 191 H HA 0.130 4.687 4.556 0.002 0.000 0.328 191 H C 1.178 176.522 175.328 0.028 0.000 1.030 191 H CA 2.061 58.124 56.048 0.024 0.000 1.445 191 H CB 0.493 30.267 29.762 0.021 0.000 1.449 191 H HN 0.820 nan 8.280 nan 0.000 0.581 192 G N 3.753 112.282 108.800 -0.452 0.000 2.195 192 G HA2 -0.261 3.700 3.960 0.002 0.000 0.246 192 G HA3 -0.261 3.700 3.960 0.002 0.000 0.246 192 G C 0.037 174.877 174.900 -0.101 0.000 0.984 192 G CA 0.108 45.040 45.100 -0.279 0.000 0.633 192 G HN 0.692 nan 8.290 nan 0.000 0.525 193 D N 2.035 122.403 120.400 -0.053 0.000 2.382 193 D HA 0.458 5.100 4.640 0.002 0.000 0.240 193 D C -1.692 174.618 176.300 0.016 0.000 1.146 193 D CA -0.762 53.242 54.000 0.006 0.000 0.897 193 D CB 0.631 41.441 40.800 0.017 0.000 1.197 193 D HN 0.147 nan 8.370 nan 0.000 0.432 194 P HA 0.086 nan 4.420 nan 0.000 0.269 194 P C -0.084 177.244 177.300 0.046 0.000 1.215 194 P CA -0.175 62.970 63.100 0.075 0.000 0.780 194 P CB 0.652 32.449 31.700 0.163 0.000 0.898 195 A N 1.757 124.598 122.820 0.036 0.000 1.968 195 A HA 0.004 4.325 4.320 0.002 0.000 0.217 195 A C 0.528 178.120 177.584 0.013 0.000 1.169 195 A CA 1.704 53.754 52.037 0.023 0.000 0.638 195 A CB -0.782 18.232 19.000 0.023 0.000 0.812 195 A HN 0.731 nan 8.150 nan 0.000 0.446 196 D N -5.448 114.957 120.400 0.009 0.000 2.752 196 D HA 0.348 4.990 4.640 0.002 0.000 0.313 196 D C 0.396 176.664 176.300 -0.053 0.000 1.225 196 D CA 0.145 54.120 54.000 -0.042 0.000 0.976 196 D CB -0.029 40.724 40.800 -0.078 0.000 1.443 196 D HN -0.198 nan 8.370 nan 0.000 0.515 197 T N -1.065 113.391 114.554 -0.164 0.000 2.821 197 T HA -0.094 4.257 4.350 0.002 0.000 0.267 197 T C 1.315 175.893 174.700 -0.204 0.000 1.046 197 T CA 1.333 63.379 62.100 -0.089 0.000 1.139 197 T CB -0.590 68.298 68.868 0.034 0.000 0.871 197 T HN 0.368 nan 8.240 nan 0.000 0.454 198 Y N 1.661 121.676 120.300 -0.476 0.000 2.128 198 Y HA -0.111 4.441 4.550 0.002 0.000 0.284 198 Y C 2.617 178.363 175.900 -0.255 0.000 1.154 198 Y CA 0.950 58.587 58.100 -0.771 0.000 1.149 198 Y CB -0.612 37.114 38.460 -1.223 0.000 0.976 198 Y HN 0.286 nan 8.280 nan 0.000 0.505 199 E N -0.213 120.013 120.200 0.044 0.000 2.077 199 E HA -0.251 4.100 4.350 0.002 0.000 0.193 199 E C 2.073 178.739 176.600 0.109 0.000 0.989 199 E CA 1.215 57.671 56.400 0.094 0.000 0.800 199 E CB -0.403 29.344 29.700 0.078 0.000 0.746 199 E HN 0.433 nan 8.360 nan 0.000 0.452 200 F N 1.387 121.329 119.950 -0.013 0.000 2.126 200 F HA -0.185 4.343 4.527 0.002 0.000 0.299 200 F C 1.833 177.640 175.800 0.011 0.000 1.096 200 F CA 1.399 59.388 58.000 -0.019 0.000 1.255 200 F CB -0.235 38.729 39.000 -0.061 0.000 0.997 200 F HN 0.000 nan 8.300 nan 0.000 0.479 201 L N 0.104 121.290 121.223 -0.061 0.000 2.083 201 L HA -0.216 4.126 4.340 0.002 0.000 0.209 201 L C 2.552 179.424 176.870 0.003 0.000 1.083 201 L CA 1.819 56.619 54.840 -0.066 0.000 0.752 201 L CB -1.368 40.807 42.059 0.194 0.000 0.899 201 L HN 0.362 nan 8.230 nan 0.000 0.433 202 T N -4.512 110.094 114.554 0.087 0.000 3.072 202 T HA -0.118 4.233 4.350 0.002 0.000 0.266 202 T C 1.688 176.381 174.700 -0.011 0.000 1.127 202 T CA 1.194 63.350 62.100 0.094 0.000 1.107 202 T CB -0.598 68.356 68.868 0.144 0.000 0.910 202 T HN 0.471 nan 8.240 nan 0.000 0.513 203 T N -0.174 114.310 114.554 -0.116 0.000 3.081 203 T HA 0.325 4.676 4.350 0.002 0.000 0.255 203 T C 0.676 175.276 174.700 -0.167 0.000 1.113 203 T CA -0.353 61.665 62.100 -0.136 0.000 1.082 203 T CB -0.598 68.175 68.868 -0.158 0.000 0.939 203 T HN 0.395 nan 8.240 nan 0.000 0.506 204 L N 2.144 123.249 121.223 -0.198 0.000 2.380 204 L HA 0.489 4.831 4.340 0.002 0.000 0.273 204 L C 0.610 177.406 176.870 -0.122 0.000 1.138 204 L CA -0.634 54.106 54.840 -0.167 0.000 0.832 204 L CB 0.492 42.469 42.059 -0.136 0.000 1.124 204 L HN 0.104 nan 8.230 nan 0.000 0.454 205 R N 1.676 122.108 120.500 -0.113 0.000 2.867 205 R HA 0.833 5.174 4.340 0.002 0.000 0.268 205 R C -0.351 175.879 176.300 -0.116 0.000 1.014 205 R CA -0.831 55.204 56.100 -0.108 0.000 0.946 205 R CB 2.054 32.309 30.300 -0.074 0.000 1.208 205 R HN 0.782 nan 8.270 nan 0.000 0.477 206 G N -0.432 108.298 108.800 -0.117 0.000 2.645 206 G HA2 0.236 4.197 3.960 0.002 0.000 0.292 206 G HA3 0.236 4.197 3.960 0.002 0.000 0.292 206 G C -0.544 174.306 174.900 -0.084 0.000 1.415 206 G CA -0.536 44.500 45.100 -0.107 0.000 0.785 206 G HN 0.497 nan 8.290 nan 0.000 0.483 207 D N -1.722 118.636 120.400 -0.071 0.000 2.355 207 D HA 0.278 4.920 4.640 0.002 0.000 0.218 207 D C 1.665 177.931 176.300 -0.056 0.000 1.004 207 D CA 1.164 55.132 54.000 -0.054 0.000 0.880 207 D CB 0.160 40.936 40.800 -0.041 0.000 0.911 207 D HN 1.689 nan 8.370 nan 0.000 0.528 208 G N -0.083 108.674 108.800 -0.073 0.000 2.213 208 G HA2 -0.263 3.698 3.960 0.002 0.000 0.226 208 G HA3 -0.263 3.698 3.960 0.002 0.000 0.226 208 G C 0.402 175.265 174.900 -0.060 0.000 0.992 208 G CA 0.262 45.321 45.100 -0.069 0.000 0.632 208 G HN 0.846 nan 8.290 nan 0.000 0.511 209 S N 0.497 116.164 115.700 -0.056 0.000 2.580 209 S HA 0.714 5.185 4.470 0.002 0.000 0.274 209 S C 0.267 174.836 174.600 -0.051 0.000 1.329 209 S CA 0.979 59.153 58.200 -0.044 0.000 1.036 209 S CB 1.857 65.037 63.200 -0.034 0.000 0.919 209 S HN 1.725 nan 8.310 nan 0.000 0.515 210 T N -2.549 111.984 114.554 -0.035 0.000 2.838 210 T HA 0.805 5.156 4.350 0.002 0.000 0.292 210 T C 0.797 175.491 174.700 -0.010 0.000 1.113 210 T CA -0.254 61.827 62.100 -0.032 0.000 1.008 210 T CB 1.069 69.921 68.868 -0.027 0.000 1.259 210 T HN 1.916 nan 8.240 nan 0.000 0.520 211 G N 0.103 108.904 108.800 0.002 0.000 2.259 211 G HA2 -0.180 3.782 3.960 0.002 0.000 0.217 211 G HA3 -0.180 3.782 3.960 0.002 0.000 0.217 211 G C -0.087 174.839 174.900 0.045 0.000 1.001 211 G CA 0.191 45.305 45.100 0.024 0.000 0.627 211 G HN 1.067 nan 8.290 nan 0.000 0.501 212 E N 0.171 120.392 120.200 0.035 0.000 2.216 212 E HA 0.569 4.921 4.350 0.002 0.000 0.279 212 E C -0.419 176.226 176.600 0.075 0.000 0.997 212 E CA -1.179 55.261 56.400 0.066 0.000 0.817 212 E CB 0.609 30.335 29.700 0.043 0.000 1.096 212 E HN 0.191 nan 8.360 nan 0.000 0.393 213 F N 3.936 123.869 119.950 -0.029 0.000 2.578 213 F HA 0.039 4.568 4.527 0.003 0.000 0.381 213 F C -0.267 175.486 175.800 -0.079 0.000 1.069 213 F CA 0.561 58.512 58.000 -0.082 0.000 1.231 213 F CB 0.482 39.432 39.000 -0.083 0.000 1.086 213 F HN 0.424 nan 8.300 nan 0.000 0.564 214 Q N 6.759 126.091 119.800 -0.780 0.000 2.294 214 Q HA 0.151 4.493 4.340 0.002 0.000 0.264 214 Q C -1.798 173.601 176.000 -1.001 0.000 0.992 214 Q CA -0.972 54.389 55.803 -0.737 0.000 0.747 214 Q CB 1.037 29.561 28.738 -0.356 0.000 1.262 214 Q HN 0.755 nan 8.270 nan 0.000 0.452 215 Y N 3.433 123.000 120.300 -1.221 0.000 2.605 215 Y HA 0.233 4.784 4.550 0.003 0.000 0.336 215 Y C -0.906 174.694 175.900 -0.501 0.000 1.111 215 Y CA 0.212 57.804 58.100 -0.847 0.000 1.422 215 Y CB 0.541 38.786 38.460 -0.358 0.000 1.193 215 Y HN 0.672 nan 8.280 nan 0.000 0.526 216 C N 5.843 124.609 119.300 -0.889 0.000 2.599 216 C HA 0.330 4.791 4.460 0.002 0.000 0.354 216 C C 1.092 175.568 174.990 -0.856 0.000 1.092 216 C CA -0.409 58.104 59.018 -0.842 0.000 1.280 216 C CB 0.344 27.679 27.740 -0.674 0.000 1.829 216 C HN 0.993 nan 8.230 nan 0.000 0.454 217 S N 2.808 117.973 115.700 -0.891 0.000 2.442 217 S HA -0.101 4.370 4.470 0.002 0.000 0.236 217 S C 1.982 176.286 174.600 -0.493 0.000 1.007 217 S CA 1.433 59.123 58.200 -0.850 0.000 0.965 217 S CB 0.002 62.426 63.200 -1.294 0.000 0.773 217 S HN 1.029 nan 8.310 nan 0.000 0.504 218 A N 2.590 125.231 122.820 -0.299 0.000 1.972 218 A HA -0.154 4.168 4.320 0.002 0.000 0.219 218 A C 1.931 179.484 177.584 -0.052 0.000 1.169 218 A CA 1.343 53.384 52.037 0.006 0.000 0.635 218 A CB -0.543 18.499 19.000 0.070 0.000 0.810 218 A HN 0.432 nan 8.150 nan 0.000 0.446 219 N N 0.020 118.651 118.700 -0.116 0.000 2.104 219 N HA -0.121 4.620 4.740 0.002 0.000 0.190 219 N C 1.689 177.133 175.510 -0.110 0.000 1.024 219 N CA 2.050 55.053 53.050 -0.078 0.000 0.853 219 N CB -0.806 37.620 38.487 -0.101 0.000 1.008 219 N HN 0.518 nan 8.380 nan 0.000 0.424 220 T N 1.221 115.698 114.554 -0.128 0.000 2.821 220 T HA -0.062 4.290 4.350 0.002 0.000 0.267 220 T C 1.066 175.713 174.700 -0.088 0.000 1.046 220 T CA 0.991 63.032 62.100 -0.098 0.000 1.139 220 T CB -0.148 68.656 68.868 -0.107 0.000 0.871 220 T HN 0.195 nan 8.240 nan 0.000 0.454 221 D N 0.896 121.279 120.400 -0.029 0.000 2.183 221 D HA -0.006 4.636 4.640 0.002 0.000 0.203 221 D C 2.232 178.629 176.300 0.162 0.000 0.969 221 D CA 0.440 54.489 54.000 0.082 0.000 0.842 221 D CB -0.366 40.577 40.800 0.238 0.000 0.957 221 D HN 0.208 nan 8.370 nan 0.000 0.484 222 V N 1.288 121.210 119.914 0.013 0.000 2.343 222 V HA -0.215 3.907 4.120 0.002 0.000 0.247 222 V C 2.637 178.739 176.094 0.013 0.000 1.051 222 V CA 1.080 63.354 62.300 -0.043 0.000 1.036 222 V CB -0.445 31.075 31.823 -0.505 0.000 0.654 222 V HN 0.212 nan 8.190 nan 0.000 0.451 223 L N 0.101 121.308 121.223 -0.026 0.000 2.042 223 L HA -0.193 4.149 4.340 0.002 0.000 0.210 223 L C 2.733 179.620 176.870 0.028 0.000 1.076 223 L CA 1.720 56.553 54.840 -0.012 0.000 0.749 223 L CB -0.829 41.220 42.059 -0.017 0.000 0.893 223 L HN 0.379 nan 8.230 nan 0.000 0.432 224 A N -0.852 121.965 122.820 -0.004 0.000 1.930 224 A HA -0.250 4.071 4.320 0.002 0.000 0.217 224 A C 2.061 179.853 177.584 0.348 0.000 1.175 224 A CA 1.223 53.236 52.037 -0.041 0.000 0.627 224 A CB -0.863 17.805 19.000 -0.555 0.000 0.815 224 A HN 0.629 nan 8.150 nan 0.000 0.443 225 W N 0.887 122.293 121.300 0.176 0.000 2.358 225 W HA -0.126 4.535 4.660 0.002 0.000 0.303 225 W C 1.833 178.406 176.519 0.090 0.000 1.208 225 W CA 1.306 58.746 57.345 0.159 0.000 1.274 225 W CB -0.777 28.726 29.460 0.071 0.000 1.138 225 W HN 0.340 nan 8.180 nan 0.000 0.515 226 I N -0.123 120.564 120.570 0.196 0.000 2.208 226 I HA -0.348 3.823 4.170 0.002 0.000 0.245 226 I C 2.297 178.425 176.117 0.019 0.000 1.097 226 I CA 1.453 62.758 61.300 0.008 0.000 1.363 226 I CB -1.059 36.871 38.000 -0.116 0.000 1.051 226 I HN -0.296 nan 8.210 nan 0.000 0.413 227 V N 0.764 120.720 119.914 0.071 0.000 2.332 227 V HA -0.306 3.816 4.120 0.002 0.000 0.248 227 V C 2.382 178.564 176.094 0.146 0.000 1.055 227 V CA 2.024 64.365 62.300 0.068 0.000 1.038 227 V CB -0.660 31.262 31.823 0.165 0.000 0.651 227 V HN 0.462 nan 8.190 nan 0.000 0.450 228 E N -0.548 119.816 120.200 0.273 0.000 2.072 228 E HA -0.181 4.171 4.350 0.002 0.000 0.191 228 E C 2.502 179.229 176.600 0.211 0.000 0.985 228 E CA 0.768 57.339 56.400 0.286 0.000 0.801 228 E CB -0.145 29.794 29.700 0.398 0.000 0.750 228 E HN 0.375 nan 8.360 nan 0.000 0.452 229 R N 0.461 121.086 120.500 0.208 0.000 2.115 229 R HA -0.043 4.298 4.340 0.002 0.000 0.226 229 R C 2.263 178.623 176.300 0.099 0.000 1.100 229 R CA 0.573 56.756 56.100 0.138 0.000 0.980 229 R CB -0.514 29.848 30.300 0.104 0.000 0.875 229 R HN 0.124 nan 8.270 nan 0.000 0.445 230 V N 0.557 120.512 119.914 0.068 0.000 2.488 230 V HA -0.136 3.985 4.120 0.002 0.000 0.246 230 V C 2.253 178.377 176.094 0.050 0.000 1.046 230 V CA 2.152 64.476 62.300 0.040 0.000 1.053 230 V CB -0.371 31.406 31.823 -0.076 0.000 0.679 230 V HN 0.475 nan 8.190 nan 0.000 0.458 231 T N -3.769 110.825 114.554 0.068 0.000 3.015 231 T HA 0.296 4.648 4.350 0.002 0.000 0.250 231 T C 1.663 176.429 174.700 0.109 0.000 1.057 231 T CA 0.996 63.158 62.100 0.103 0.000 1.066 231 T CB 0.751 69.710 68.868 0.152 0.000 0.959 231 T HN 0.860 nan 8.240 nan 0.000 0.488 232 G N 1.506 110.370 108.800 0.105 0.000 2.184 232 G HA2 -0.208 3.753 3.960 0.002 0.000 0.264 232 G HA3 -0.208 3.753 3.960 0.002 0.000 0.264 232 G C -0.067 174.894 174.900 0.102 0.000 0.975 232 G CA 0.376 45.531 45.100 0.091 0.000 0.642 232 G HN 0.648 nan 8.290 nan 0.000 0.536 233 L N 0.431 121.734 121.223 0.134 0.000 2.325 233 L HA 0.521 4.863 4.340 0.002 0.000 0.279 233 L C 1.327 178.296 176.870 0.166 0.000 1.054 233 L CA -1.174 53.747 54.840 0.134 0.000 0.804 233 L CB 0.951 43.103 42.059 0.155 0.000 1.200 233 L HN 0.088 nan 8.230 nan 0.000 0.436 234 R N 0.677 121.261 120.500 0.140 0.000 2.638 234 R HA -0.125 4.217 4.340 0.002 0.000 0.268 234 R C 0.633 177.054 176.300 0.201 0.000 1.006 234 R CA 0.119 56.328 56.100 0.182 0.000 1.088 234 R CB 0.266 30.636 30.300 0.116 0.000 0.950 234 R HN 0.507 nan 8.270 nan 0.000 0.419 235 Y N 3.357 123.756 120.300 0.166 0.000 2.207 235 Y HA -0.263 4.288 4.550 0.003 0.000 0.287 235 Y C 1.813 177.739 175.900 0.044 0.000 1.156 235 Y CA 1.796 59.956 58.100 0.100 0.000 1.182 235 Y CB -0.109 38.363 38.460 0.020 0.000 0.979 235 Y HN 0.410 nan 8.280 nan 0.000 0.521 236 V N 0.546 120.424 119.914 -0.061 0.000 2.282 236 V HA -0.366 3.755 4.120 0.002 0.000 0.249 236 V C 2.404 178.424 176.094 -0.123 0.000 1.057 236 V CA 2.471 64.697 62.300 -0.123 0.000 1.032 236 V CB -0.694 31.128 31.823 -0.002 0.000 0.645 236 V HN 0.520 nan 8.190 nan 0.000 0.447 237 E N -0.263 119.916 120.200 -0.035 0.000 2.112 237 E HA -0.119 4.233 4.350 0.002 0.000 0.190 237 E C 2.234 178.833 176.600 -0.000 0.000 0.979 237 E CA 0.966 57.366 56.400 -0.000 0.000 0.814 237 E CB -0.194 29.531 29.700 0.042 0.000 0.762 237 E HN 0.559 nan 8.360 nan 0.000 0.460 238 A N 1.148 123.976 122.820 0.013 0.000 1.933 238 A HA -0.164 4.158 4.320 0.002 0.000 0.218 238 A C 2.118 179.737 177.584 0.059 0.000 1.175 238 A CA 1.183 53.307 52.037 0.145 0.000 0.628 238 A CB -0.614 18.483 19.000 0.162 0.000 0.814 238 A HN 0.390 nan 8.150 nan 0.000 0.444 239 L N -0.248 120.817 121.223 -0.263 0.000 2.131 239 L HA -0.087 4.255 4.340 0.002 0.000 0.210 239 L C 2.562 179.439 176.870 0.011 0.000 1.092 239 L CA 2.464 57.165 54.840 -0.232 0.000 0.759 239 L CB -0.675 41.079 42.059 -0.507 0.000 0.903 239 L HN 0.369 nan 8.230 nan 0.000 0.435 240 S N -1.761 113.944 115.700 0.009 0.000 2.345 240 S HA -0.171 4.301 4.470 0.002 0.000 0.219 240 S C 1.923 176.562 174.600 0.065 0.000 1.031 240 S CA 1.721 59.984 58.200 0.104 0.000 0.984 240 S CB -0.483 62.758 63.200 0.067 0.000 0.874 240 S HN 0.603 nan 8.310 nan 0.000 0.451 241 T N 0.472 115.015 114.554 -0.019 0.000 2.720 241 T HA -0.062 4.289 4.350 0.002 0.000 0.268 241 T C 1.213 175.749 174.700 -0.274 0.000 1.037 241 T CA 1.702 63.691 62.100 -0.184 0.000 1.144 241 T CB -0.426 68.243 68.868 -0.330 0.000 0.864 241 T HN 0.571 nan 8.240 nan 0.000 0.444 242 Y N -0.682 119.622 120.300 0.007 0.000 2.500 242 Y HA 0.397 4.948 4.550 0.002 0.000 0.270 242 Y C 1.530 177.438 175.900 0.014 0.000 1.134 242 Y CA -0.137 57.962 58.100 -0.002 0.000 1.293 242 Y CB 0.306 38.755 38.460 -0.018 0.000 1.063 242 Y HN 0.102 nan 8.280 nan 0.000 0.534 243 L N -2.678 118.643 121.223 0.162 0.000 2.865 243 L HA 0.131 4.472 4.340 0.002 0.000 0.167 243 L C 1.633 178.589 176.870 0.144 0.000 1.135 243 L CA 0.493 55.426 54.840 0.156 0.000 0.895 243 L CB -0.863 41.323 42.059 0.212 0.000 1.643 243 L HN 0.198 nan 8.230 nan 0.000 0.518 244 W N 1.246 122.551 121.300 0.010 0.000 2.363 244 W HA -0.111 4.551 4.660 0.003 0.000 0.296 244 W C 1.838 178.359 176.519 0.003 0.000 1.212 244 W CA 1.913 59.264 57.345 0.010 0.000 1.260 244 W CB 0.039 29.500 29.460 0.001 0.000 1.131 244 W HN 0.409 nan 8.180 nan 0.000 0.530 245 A N 0.125 123.007 122.820 0.104 0.000 2.209 245 A HA -0.108 4.214 4.320 0.002 0.000 0.212 245 A C 1.728 179.281 177.584 -0.052 0.000 1.158 245 A CA 0.974 53.024 52.037 0.021 0.000 0.742 245 A CB -0.404 18.617 19.000 0.035 0.000 0.790 245 A HN 0.296 nan 8.150 nan 0.000 0.472 246 K N -0.578 119.780 120.400 -0.070 0.000 2.374 246 K HA 0.318 4.640 4.320 0.002 0.000 0.196 246 K C 0.839 177.369 176.600 -0.117 0.000 1.023 246 K CA -0.021 56.221 56.287 -0.075 0.000 1.103 246 K CB 0.175 32.648 32.500 -0.044 0.000 0.848 246 K HN 0.411 nan 8.250 nan 0.000 0.528 247 L N 0.683 121.778 121.223 -0.213 0.000 2.509 247 L HA 0.011 4.352 4.340 0.002 0.000 0.222 247 L C 0.073 176.808 176.870 -0.225 0.000 1.123 247 L CA 0.107 54.786 54.840 -0.268 0.000 0.856 247 L CB -0.312 41.440 42.059 -0.511 0.000 0.985 247 L HN 0.240 nan 8.230 nan 0.000 0.456 248 D N 1.088 121.377 120.400 -0.185 0.000 2.697 248 D HA -0.178 4.464 4.640 0.002 0.000 0.238 248 D C 0.295 176.500 176.300 -0.158 0.000 1.152 248 D CA 0.648 54.569 54.000 -0.132 0.000 0.666 248 D CB -0.398 40.350 40.800 -0.087 0.000 1.037 248 D HN 0.347 nan 8.370 nan 0.000 0.423 249 A N 0.590 123.264 122.820 -0.243 0.000 2.386 249 A HA 0.314 4.636 4.320 0.002 0.000 0.248 249 A C 1.358 178.912 177.584 -0.050 0.000 1.082 249 A CA 0.170 52.072 52.037 -0.224 0.000 0.789 249 A CB 0.526 19.256 19.000 -0.451 0.000 1.025 249 A HN 0.273 nan 8.150 nan 0.000 0.490 250 D N 0.379 120.783 120.400 0.007 0.000 2.123 250 D HA -0.019 4.622 4.640 0.002 0.000 0.200 250 D C 0.553 176.899 176.300 0.077 0.000 0.976 250 D CA 1.331 55.353 54.000 0.036 0.000 0.831 250 D CB 0.148 40.970 40.800 0.038 0.000 0.974 250 D HN 0.551 nan 8.370 nan 0.000 0.469 251 R N 0.647 121.239 120.500 0.154 0.000 2.837 251 R HA 0.259 4.600 4.340 0.002 0.000 0.271 251 R C -0.785 175.720 176.300 0.341 0.000 0.993 251 R CA -0.866 55.341 56.100 0.179 0.000 0.931 251 R CB 1.460 31.838 30.300 0.131 0.000 1.206 251 R HN -0.149 nan 8.270 nan 0.000 0.474 252 D N 0.987 121.527 120.400 0.234 0.000 2.419 252 D HA 0.118 4.759 4.640 0.002 0.000 0.236 252 D C 0.108 176.428 176.300 0.033 0.000 1.165 252 D CA 0.557 54.676 54.000 0.198 0.000 0.882 252 D CB 0.647 41.478 40.800 0.052 0.000 1.201 252 D HN 0.542 nan 8.370 nan 0.000 0.443 253 A N 1.019 123.548 122.820 -0.486 0.000 2.246 253 A HA 0.651 4.973 4.320 0.002 0.000 0.291 253 A C 0.389 177.760 177.584 -0.355 0.000 1.103 253 A CA -0.348 51.298 52.037 -0.652 0.000 0.844 253 A CB 0.591 18.717 19.000 -1.458 0.000 1.136 253 A HN 0.597 nan 8.150 nan 0.000 0.500 254 T N -1.887 112.513 114.554 -0.257 0.000 2.916 254 T HA 0.701 5.052 4.350 0.002 0.000 0.292 254 T C -0.625 174.001 174.700 -0.123 0.000 1.064 254 T CA -0.488 61.521 62.100 -0.152 0.000 1.011 254 T CB 1.241 70.056 68.868 -0.089 0.000 1.152 254 T HN 0.974 nan 8.240 nan 0.000 0.510 255 I N 1.845 122.376 120.570 -0.065 0.000 2.692 255 I HA 0.452 4.624 4.170 0.002 0.000 0.293 255 I C 0.073 176.209 176.117 0.031 0.000 1.200 255 I CA -0.698 60.598 61.300 -0.007 0.000 1.036 255 I CB 2.343 40.333 38.000 -0.017 0.000 1.258 255 I HN 1.123 nan 8.210 nan 0.000 0.421 256 T N 4.595 119.208 114.554 0.097 0.000 2.900 256 T HA 0.472 4.824 4.350 0.002 0.000 0.307 256 T C -0.099 174.635 174.700 0.056 0.000 1.065 256 T CA -0.399 61.759 62.100 0.097 0.000 1.105 256 T CB 1.084 70.092 68.868 0.232 0.000 0.979 256 T HN 0.560 nan 8.240 nan 0.000 0.544 257 V N -0.042 119.887 119.914 0.026 0.000 2.823 257 V HA 0.711 4.832 4.120 0.002 0.000 0.312 257 V C -0.277 175.816 176.094 -0.003 0.000 1.072 257 V CA -1.266 61.040 62.300 0.010 0.000 0.937 257 V CB 1.708 33.558 31.823 0.044 0.000 1.013 257 V HN 1.084 nan 8.190 nan 0.000 0.430 258 D N 1.358 121.756 120.400 -0.004 0.000 2.478 258 D HA 0.210 4.852 4.640 0.002 0.000 0.274 258 D C 1.337 177.644 176.300 0.012 0.000 1.234 258 D CA 0.435 54.428 54.000 -0.012 0.000 1.069 258 D CB 0.335 41.123 40.800 -0.019 0.000 1.113 258 D HN 0.804 nan 8.370 nan 0.000 0.571 259 T N -4.456 110.101 114.554 0.005 0.000 3.051 259 T HA -0.103 4.248 4.350 0.002 0.000 0.269 259 T C 1.535 176.249 174.700 0.023 0.000 1.127 259 T CA 1.387 63.501 62.100 0.022 0.000 1.107 259 T CB -0.996 67.885 68.868 0.021 0.000 0.898 259 T HN 0.597 nan 8.240 nan 0.000 0.517 260 T N -2.483 112.081 114.554 0.016 0.000 3.086 260 T HA 0.488 4.840 4.350 0.002 0.000 0.250 260 T C 1.802 176.523 174.700 0.036 0.000 1.074 260 T CA 0.444 62.556 62.100 0.020 0.000 0.988 260 T CB -0.275 68.612 68.868 0.032 0.000 0.988 260 T HN 0.834 nan 8.240 nan 0.000 0.530 261 G N 1.127 109.961 108.800 0.057 0.000 2.157 261 G HA2 -0.216 3.745 3.960 0.002 0.000 0.239 261 G HA3 -0.216 3.745 3.960 0.002 0.000 0.239 261 G C -0.229 174.747 174.900 0.127 0.000 0.982 261 G CA -0.128 45.018 45.100 0.077 0.000 0.650 261 G HN 0.629 nan 8.290 nan 0.000 0.527 262 F N 2.905 122.809 119.950 -0.076 0.000 2.472 262 F HA 0.571 5.099 4.527 0.003 0.000 0.364 262 F C 1.003 176.778 175.800 -0.041 0.000 1.090 262 F CA -0.531 57.400 58.000 -0.115 0.000 1.188 262 F CB 0.519 39.246 39.000 -0.456 0.000 1.105 262 F HN 0.284 nan 8.300 nan 0.000 0.536 263 G N 5.601 114.172 108.800 -0.382 0.000 2.432 263 G HA2 0.027 3.988 3.960 0.002 0.000 0.239 263 G HA3 0.027 3.988 3.960 0.002 0.000 0.239 263 G C -0.766 173.800 174.900 -0.557 0.000 1.291 263 G CA -0.553 44.383 45.100 -0.274 0.000 0.863 263 G HN 0.676 nan 8.290 nan 0.000 0.560 264 F N 3.672 123.354 119.950 -0.446 0.000 2.679 264 F HA 0.375 4.903 4.527 0.002 0.000 0.351 264 F C 1.543 177.044 175.800 -0.499 0.000 1.279 264 F CA -1.066 56.613 58.000 -0.535 0.000 1.227 264 F CB 0.154 38.852 39.000 -0.502 0.000 1.623 264 F HN 0.511 nan 8.300 nan 0.000 0.666 265 A N 3.814 126.241 122.820 -0.654 0.000 1.972 265 A HA -0.229 4.093 4.320 0.002 0.000 0.219 265 A C 2.355 179.689 177.584 -0.416 0.000 1.169 265 A CA 1.898 53.606 52.037 -0.549 0.000 0.635 265 A CB -1.126 17.320 19.000 -0.923 0.000 0.810 265 A HN 0.838 nan 8.150 nan 0.000 0.446 266 H N -2.554 116.136 119.070 -0.633 0.000 2.529 266 H HA 0.215 4.773 4.556 0.002 0.000 0.277 266 H C 1.262 176.320 175.328 -0.450 0.000 0.999 266 H CA 1.257 56.991 56.048 -0.522 0.000 1.256 266 H CB 0.097 29.515 29.762 -0.573 0.000 1.402 266 H HN 0.401 nan 8.280 nan 0.000 0.566 267 G N -0.332 107.990 108.800 -0.796 0.000 3.934 267 G HA2 0.097 4.058 3.960 0.002 0.000 0.212 267 G HA3 0.097 4.058 3.960 0.002 0.000 0.212 267 G C 1.194 176.163 174.900 0.115 0.000 1.126 267 G CA 0.197 45.113 45.100 -0.307 0.000 0.877 267 G HN 0.464 nan 8.290 nan 0.000 0.556 268 G N 0.619 109.498 108.800 0.131 0.000 3.233 268 G HA2 0.400 4.362 3.960 0.002 0.000 0.234 268 G HA3 0.400 4.362 3.960 0.002 0.000 0.234 268 G C 0.194 175.222 174.900 0.213 0.000 1.137 268 G CA 0.049 45.414 45.100 0.443 0.000 0.763 268 G HN 0.241 nan 8.290 nan 0.000 0.549 269 V N 1.351 121.329 119.914 0.107 0.000 2.583 269 V HA 0.454 4.575 4.120 0.002 0.000 0.287 269 V C 0.142 176.254 176.094 0.030 0.000 1.051 269 V CA -0.086 62.225 62.300 0.019 0.000 1.010 269 V CB 1.388 33.195 31.823 -0.028 0.000 0.988 269 V HN 0.167 nan 8.190 nan 0.000 0.478 270 S N 2.774 118.458 115.700 -0.026 0.000 2.513 270 S HA 0.817 5.288 4.470 0.002 0.000 0.299 270 S C -0.416 174.163 174.600 -0.036 0.000 1.087 270 S CA -0.581 57.626 58.200 0.011 0.000 1.012 270 S CB 1.623 64.828 63.200 0.008 0.000 1.044 270 S HN 1.153 nan 8.310 nan 0.000 0.485 271 C N 0.013 119.357 119.300 0.072 0.000 3.295 271 C HA 0.854 5.316 4.460 0.002 0.000 0.341 271 C C 0.237 175.369 174.990 0.236 0.000 1.418 271 C CA -0.897 58.191 59.018 0.117 0.000 1.240 271 C CB 0.589 28.406 27.740 0.129 0.000 1.562 271 C HN 0.878 nan 8.230 nan 0.000 0.457 272 T N -0.472 114.241 114.554 0.265 0.000 2.868 272 T HA 0.534 4.885 4.350 0.002 0.000 0.292 272 T C 1.235 176.103 174.700 0.281 0.000 1.028 272 T CA 0.374 62.637 62.100 0.271 0.000 1.059 272 T CB 1.087 70.076 68.868 0.202 0.000 0.991 272 T HN 1.989 nan 8.240 nan 0.000 0.531 273 A N 1.611 124.611 122.820 0.300 0.000 1.902 273 A HA -0.040 4.281 4.320 0.002 0.000 0.217 273 A C 2.419 180.115 177.584 0.186 0.000 1.181 273 A CA 1.743 53.919 52.037 0.231 0.000 0.623 273 A CB -0.900 18.256 19.000 0.260 0.000 0.818 273 A HN 0.869 nan 8.150 nan 0.000 0.443 274 R N 0.382 120.998 120.500 0.193 0.000 2.091 274 R HA -0.134 4.207 4.340 0.002 0.000 0.238 274 R C 1.317 177.679 176.300 0.102 0.000 1.136 274 R CA 2.131 58.309 56.100 0.130 0.000 0.959 274 R CB -0.642 29.728 30.300 0.117 0.000 0.856 274 R HN 0.480 nan 8.270 nan 0.000 0.437 275 D N -0.257 120.229 120.400 0.142 0.000 2.149 275 D HA -0.117 4.525 4.640 0.002 0.000 0.201 275 D C 1.739 178.115 176.300 0.127 0.000 0.972 275 D CA 0.872 54.933 54.000 0.101 0.000 0.835 275 D CB -0.239 40.714 40.800 0.254 0.000 0.966 275 D HN 0.172 nan 8.370 nan 0.000 0.476 276 L N 1.056 122.431 121.223 0.254 0.000 2.083 276 L HA -0.076 4.266 4.340 0.002 0.000 0.209 276 L C 2.042 179.010 176.870 0.162 0.000 1.083 276 L CA 1.524 56.519 54.840 0.258 0.000 0.752 276 L CB -0.683 41.517 42.059 0.235 0.000 0.899 276 L HN -0.041 nan 8.230 nan 0.000 0.433 277 A N -0.522 122.366 122.820 0.114 0.000 2.019 277 A HA -0.200 4.121 4.320 0.002 0.000 0.219 277 A C 2.341 179.958 177.584 0.056 0.000 1.164 277 A CA 1.529 53.616 52.037 0.083 0.000 0.644 277 A CB -0.546 18.486 19.000 0.052 0.000 0.805 277 A HN 0.539 nan 8.150 nan 0.000 0.449 278 R N -0.684 119.825 120.500 0.015 0.000 2.148 278 R HA -0.052 4.290 4.340 0.002 0.000 0.227 278 R C 1.852 178.146 176.300 -0.009 0.000 1.103 278 R CA 1.243 57.321 56.100 -0.037 0.000 0.983 278 R CB -0.459 29.758 30.300 -0.138 0.000 0.874 278 R HN 0.411 nan 8.270 nan 0.000 0.451 279 V N 0.195 120.137 119.914 0.047 0.000 2.358 279 V HA -0.134 3.988 4.120 0.002 0.000 0.246 279 V C 2.392 178.588 176.094 0.170 0.000 1.047 279 V CA 2.110 64.489 62.300 0.131 0.000 1.035 279 V CB -0.821 31.141 31.823 0.231 0.000 0.658 279 V HN 0.507 nan 8.190 nan 0.000 0.452 280 G N -0.069 108.833 108.800 0.169 0.000 2.408 280 G HA2 -0.295 3.666 3.960 0.002 0.000 0.217 280 G HA3 -0.295 3.666 3.960 0.002 0.000 0.217 280 G C 1.667 176.604 174.900 0.061 0.000 1.150 280 G CA 0.890 46.074 45.100 0.141 0.000 0.776 280 G HN 0.405 nan 8.290 nan 0.000 0.542 281 R N 0.085 120.613 120.500 0.046 0.000 2.081 281 R HA 0.015 4.356 4.340 0.002 0.000 0.235 281 R C 2.410 178.717 176.300 0.012 0.000 1.131 281 R CA 1.483 57.594 56.100 0.018 0.000 0.960 281 R CB -0.555 29.749 30.300 0.007 0.000 0.856 281 R HN 0.336 nan 8.270 nan 0.000 0.436 282 M N -0.653 118.961 119.600 0.023 0.000 2.117 282 M HA -0.151 4.331 4.480 0.002 0.000 0.262 282 M C 1.413 177.729 176.300 0.027 0.000 1.065 282 M CA 1.732 57.047 55.300 0.025 0.000 1.114 282 M CB -0.226 32.398 32.600 0.039 0.000 1.361 282 M HN 0.209 nan 8.290 nan 0.000 0.408 283 M N 0.259 119.875 119.600 0.027 0.000 2.175 283 M HA -0.107 4.375 4.480 0.002 0.000 0.264 283 M C 2.059 178.322 176.300 -0.061 0.000 1.063 283 M CA 1.258 56.541 55.300 -0.029 0.000 1.119 283 M CB -1.172 31.352 32.600 -0.126 0.000 1.377 283 M HN 0.327 nan 8.290 nan 0.000 0.415 284 L N -0.604 120.591 121.223 -0.047 0.000 2.554 284 L HA -0.078 4.264 4.340 0.002 0.000 0.226 284 L C 0.444 177.298 176.870 -0.028 0.000 1.137 284 L CA 0.269 55.080 54.840 -0.048 0.000 0.863 284 L CB -0.359 41.678 42.059 -0.037 0.000 0.985 284 L HN 0.143 nan 8.230 nan 0.000 0.451 285 D N 0.436 120.826 120.400 -0.015 0.000 2.491 285 D HA 0.180 4.821 4.640 0.002 0.000 0.228 285 D C 1.406 177.704 176.300 -0.003 0.000 1.183 285 D CA 0.432 54.427 54.000 -0.008 0.000 0.827 285 D CB 0.594 41.391 40.800 -0.004 0.000 0.989 285 D HN 0.246 nan 8.370 nan 0.000 0.494 286 G N 0.448 109.245 108.800 -0.007 0.000 2.168 286 G HA2 -0.238 3.724 3.960 0.002 0.000 0.257 286 G HA3 -0.238 3.724 3.960 0.002 0.000 0.257 286 G C 1.111 176.026 174.900 0.026 0.000 0.997 286 G CA 0.378 45.481 45.100 0.005 0.000 0.708 286 G HN 0.839 nan 8.290 nan 0.000 0.520 287 G N -3.117 105.701 108.800 0.031 0.000 2.179 287 G HA2 0.044 4.005 3.960 0.002 0.000 0.220 287 G HA3 0.044 4.005 3.960 0.002 0.000 0.220 287 G C 0.269 175.187 174.900 0.030 0.000 0.990 287 G CA 0.364 45.493 45.100 0.049 0.000 0.646 287 G HN 1.603 nan 8.290 nan 0.000 0.517 288 V N 1.003 120.927 119.914 0.017 0.000 2.472 288 V HA 0.843 4.965 4.120 0.002 0.000 0.290 288 V C 0.676 176.770 176.094 0.000 0.000 1.037 288 V CA 0.069 62.374 62.300 0.008 0.000 0.908 288 V CB 1.411 33.236 31.823 0.003 0.000 0.985 288 V HN 1.106 nan 8.190 nan 0.000 0.454 289 A N 5.593 128.409 122.820 -0.008 0.000 2.344 289 A HA 0.855 5.177 4.320 0.002 0.000 0.307 289 A C -2.006 175.560 177.584 -0.030 0.000 1.151 289 A CA -1.699 50.324 52.037 -0.024 0.000 0.842 289 A CB 1.120 20.099 19.000 -0.035 0.000 1.350 289 A HN 0.603 nan 8.150 nan 0.000 0.459 290 P HA -0.086 nan 4.420 nan 0.000 0.216 290 P C 1.230 178.509 177.300 -0.036 0.000 1.150 290 P CA 1.975 65.052 63.100 -0.038 0.000 0.843 290 P CB 0.176 31.847 31.700 -0.049 0.000 0.787 291 G N -2.052 106.723 108.800 -0.043 0.000 3.141 291 G HA2 0.443 4.404 3.960 0.002 0.000 0.218 291 G HA3 0.443 4.404 3.960 0.002 0.000 0.218 291 G C 0.506 175.388 174.900 -0.030 0.000 1.170 291 G CA 0.402 45.479 45.100 -0.038 0.000 0.769 291 G HN 0.602 nan 8.290 nan 0.000 0.546 292 G N -0.693 108.093 108.800 -0.024 0.000 2.347 292 G HA2 0.113 4.074 3.960 0.002 0.000 0.477 292 G HA3 0.113 4.074 3.960 0.002 0.000 0.477 292 G C -0.701 174.195 174.900 -0.008 0.000 1.349 292 G CA -0.789 44.302 45.100 -0.015 0.000 1.000 292 G HN 0.438 nan 8.290 nan 0.000 0.605 293 R N -0.294 120.205 120.500 -0.001 0.000 2.489 293 R HA 0.475 4.817 4.340 0.002 0.000 0.287 293 R C 0.842 177.149 176.300 0.011 0.000 1.053 293 R CA 0.189 56.293 56.100 0.006 0.000 1.036 293 R CB 0.855 31.160 30.300 0.009 0.000 0.966 293 R HN 0.384 nan 8.270 nan 0.000 0.432 294 V N 4.852 124.774 119.914 0.014 0.000 2.521 294 V HA 0.044 4.166 4.120 0.002 0.000 0.239 294 V C 0.421 176.504 176.094 -0.018 0.000 1.053 294 V CA 1.049 63.361 62.300 0.020 0.000 1.073 294 V CB 0.614 32.458 31.823 0.035 0.000 0.746 294 V HN 0.712 nan 8.190 nan 0.000 0.476 295 V N -2.117 117.781 119.914 -0.027 0.000 3.141 295 V HA 0.785 4.906 4.120 0.002 0.000 0.312 295 V C -0.133 175.967 176.094 0.009 0.000 1.157 295 V CA -0.522 61.723 62.300 -0.092 0.000 1.041 295 V CB 1.611 33.315 31.823 -0.200 0.000 1.071 295 V HN 0.325 nan 8.190 nan 0.000 0.441 296 S N 0.241 115.966 115.700 0.042 0.000 2.593 296 S HA 0.264 4.736 4.470 0.002 0.000 0.269 296 S C 0.794 175.467 174.600 0.122 0.000 1.334 296 S CA 0.011 58.262 58.200 0.085 0.000 1.015 296 S CB 0.817 64.078 63.200 0.101 0.000 0.912 296 S HN 0.829 nan 8.310 nan 0.000 0.541 297 E N 1.101 121.348 120.200 0.078 0.000 2.118 297 E HA -0.215 4.136 4.350 0.002 0.000 0.195 297 E C 1.459 178.102 176.600 0.071 0.000 0.992 297 E CA 1.792 58.229 56.400 0.060 0.000 0.804 297 E CB -0.493 29.227 29.700 0.034 0.000 0.741 297 E HN 0.938 nan 8.360 nan 0.000 0.458 298 D N 0.136 120.589 120.400 0.089 0.000 2.144 298 D HA -0.170 4.471 4.640 0.002 0.000 0.199 298 D C 1.708 178.072 176.300 0.107 0.000 0.984 298 D CA 0.983 55.030 54.000 0.079 0.000 0.834 298 D CB -0.152 40.699 40.800 0.085 0.000 0.955 298 D HN 0.251 nan 8.370 nan 0.000 0.465 299 W N 0.816 122.106 121.300 -0.018 0.000 2.355 299 W HA -0.190 4.471 4.660 0.002 0.000 0.309 299 W C 1.723 178.211 176.519 -0.052 0.000 1.206 299 W CA 1.024 58.358 57.345 -0.018 0.000 1.284 299 W CB -0.506 28.957 29.460 0.004 0.000 1.145 299 W HN -0.094 nan 8.180 nan 0.000 0.502 300 V N 1.411 121.423 119.914 0.163 0.000 2.343 300 V HA -0.304 3.817 4.120 0.002 0.000 0.247 300 V C 2.667 178.679 176.094 -0.136 0.000 1.051 300 V CA 2.370 64.661 62.300 -0.015 0.000 1.036 300 V CB -1.035 30.796 31.823 0.014 0.000 0.654 300 V HN 0.157 nan 8.190 nan 0.000 0.451 301 R N -0.102 120.347 120.500 -0.084 0.000 2.091 301 R HA -0.163 4.179 4.340 0.002 0.000 0.238 301 R C 2.553 178.762 176.300 -0.151 0.000 1.136 301 R CA 1.637 57.676 56.100 -0.101 0.000 0.959 301 R CB -0.148 30.119 30.300 -0.056 0.000 0.856 301 R HN 0.454 nan 8.270 nan 0.000 0.437 302 R N -0.437 119.949 120.500 -0.190 0.000 2.092 302 R HA -0.059 4.282 4.340 0.002 0.000 0.231 302 R C 2.260 178.373 176.300 -0.313 0.000 1.119 302 R CA 1.257 57.213 56.100 -0.241 0.000 0.970 302 R CB -0.161 29.967 30.300 -0.286 0.000 0.864 302 R HN 0.101 nan 8.270 nan 0.000 0.440 303 V N 1.557 121.221 119.914 -0.417 0.000 2.295 303 V HA -0.221 3.901 4.120 0.002 0.000 0.246 303 V C 2.252 178.134 176.094 -0.353 0.000 1.049 303 V CA 1.649 63.681 62.300 -0.446 0.000 1.024 303 V CB -0.372 31.077 31.823 -0.623 0.000 0.648 303 V HN 0.290 nan 8.190 nan 0.000 0.447 304 L N 0.017 121.054 121.223 -0.310 0.000 2.201 304 L HA -0.103 4.238 4.340 0.002 0.000 0.212 304 L C 2.595 179.362 176.870 -0.171 0.000 1.105 304 L CA 1.245 55.937 54.840 -0.247 0.000 0.775 304 L CB -0.689 41.246 42.059 -0.207 0.000 0.913 304 L HN 0.369 nan 8.230 nan 0.000 0.440 305 A N -0.258 122.471 122.820 -0.151 0.000 2.014 305 A HA 0.312 4.633 4.320 0.002 0.000 0.218 305 A C 1.300 178.849 177.584 -0.058 0.000 1.163 305 A CA 1.005 52.986 52.037 -0.093 0.000 0.652 305 A CB -0.413 18.533 19.000 -0.089 0.000 0.808 305 A HN 0.477 nan 8.150 nan 0.000 0.449 306 G N -3.034 105.710 108.800 -0.094 0.000 2.661 306 G HA2 0.402 4.363 3.960 0.002 0.000 0.685 306 G HA3 0.402 4.363 3.960 0.002 0.000 0.685 306 G C 0.214 175.098 174.900 -0.027 0.000 1.298 306 G CA -0.354 44.716 45.100 -0.049 0.000 0.855 306 G HN 1.272 nan 8.290 nan 0.000 0.560 307 G N -1.081 107.722 108.800 0.006 0.000 2.583 307 G HA2 0.718 4.679 3.960 0.002 0.000 0.280 307 G HA3 0.718 4.679 3.960 0.002 0.000 0.280 307 G C 0.658 175.630 174.900 0.121 0.000 1.376 307 G CA 0.904 46.021 45.100 0.029 0.000 1.043 307 G HN 1.960 nan 8.290 nan 0.000 0.538 308 S N -1.355 114.402 115.700 0.094 0.000 2.516 308 S HA 0.057 4.529 4.470 0.002 0.000 0.282 308 S C 1.167 175.893 174.600 0.210 0.000 1.286 308 S CA -0.207 58.060 58.200 0.111 0.000 1.066 308 S CB -0.183 63.057 63.200 0.067 0.000 0.884 308 S HN 0.576 nan 8.310 nan 0.000 0.491 309 H N 3.086 122.172 119.070 0.026 0.000 2.389 309 H HA -0.050 4.508 4.556 0.002 0.000 0.299 309 H C 1.488 176.849 175.328 0.054 0.000 1.081 309 H CA 1.312 57.386 56.048 0.044 0.000 1.345 309 H CB 0.254 30.040 29.762 0.041 0.000 1.393 309 H HN 0.615 nan 8.280 nan 0.000 0.520 310 E N 1.018 121.322 120.200 0.173 0.000 2.204 310 E HA -0.080 4.272 4.350 0.002 0.000 0.194 310 E C 2.223 178.890 176.600 0.112 0.000 0.989 310 E CA 0.783 57.253 56.400 0.117 0.000 0.824 310 E CB -0.097 29.648 29.700 0.074 0.000 0.756 310 E HN 0.434 nan 8.360 nan 0.000 0.477 311 A N 0.276 123.166 122.820 0.117 0.000 2.014 311 A HA -0.020 4.302 4.320 0.002 0.000 0.218 311 A C 1.320 179.006 177.584 0.170 0.000 1.163 311 A CA 0.464 52.578 52.037 0.130 0.000 0.652 311 A CB -0.320 18.757 19.000 0.128 0.000 0.808 311 A HN 0.243 nan 8.150 nan 0.000 0.449 312 M N 2.209 121.890 119.600 0.134 0.000 2.264 312 M HA 0.221 4.703 4.480 0.002 0.000 0.340 312 M C 0.645 177.052 176.300 0.178 0.000 1.420 312 M CA 0.604 55.976 55.300 0.121 0.000 1.254 312 M CB 0.111 32.743 32.600 0.053 0.000 1.575 312 M HN 0.215 nan 8.290 nan 0.000 0.452 313 T N -0.512 114.179 114.554 0.228 0.000 3.182 313 T HA 0.230 4.582 4.350 0.002 0.000 0.277 313 T C 0.079 174.906 174.700 0.213 0.000 1.013 313 T CA -0.554 61.659 62.100 0.187 0.000 0.900 313 T CB -0.372 68.583 68.868 0.146 0.000 1.098 313 T HN 0.550 nan 8.240 nan 0.000 0.543 314 D N 1.974 122.552 120.400 0.297 0.000 2.374 314 D HA 0.232 4.873 4.640 0.002 0.000 0.240 314 D C 1.019 177.476 176.300 0.262 0.000 1.229 314 D CA -0.243 53.939 54.000 0.303 0.000 0.895 314 D CB 1.070 42.142 40.800 0.452 0.000 1.046 314 D HN 0.231 nan 8.370 nan 0.000 0.498 315 K N 2.004 122.511 120.400 0.177 0.000 2.283 315 K HA -0.028 4.294 4.320 0.002 0.000 0.202 315 K C 1.903 178.586 176.600 0.139 0.000 1.048 315 K CA 0.744 57.114 56.287 0.137 0.000 0.948 315 K CB 0.184 32.741 32.500 0.096 0.000 0.742 315 K HN 0.481 nan 8.250 nan 0.000 0.458 316 G N 0.427 109.320 108.800 0.155 0.000 2.470 316 G HA2 -0.238 3.724 3.960 0.002 0.000 0.220 316 G HA3 -0.238 3.724 3.960 0.002 0.000 0.220 316 G C 1.142 176.166 174.900 0.207 0.000 1.121 316 G CA 0.424 45.614 45.100 0.150 0.000 0.766 316 G HN 0.225 nan 8.290 nan 0.000 0.553 317 F N 1.501 121.505 119.950 0.089 0.000 2.419 317 F HA 0.095 4.624 4.527 0.003 0.000 0.283 317 F C 2.849 178.764 175.800 0.192 0.000 1.044 317 F CA 1.589 59.689 58.000 0.166 0.000 1.376 317 F CB -0.419 38.736 39.000 0.259 0.000 1.131 317 F HN 0.122 nan 8.300 nan 0.000 0.585 318 T N -1.914 112.743 114.554 0.172 0.000 3.035 318 T HA -0.074 4.277 4.350 0.002 0.000 0.268 318 T C 1.638 176.316 174.700 -0.036 0.000 1.109 318 T CA 1.090 63.214 62.100 0.040 0.000 1.119 318 T CB -0.524 68.410 68.868 0.109 0.000 0.900 318 T HN 0.088 nan 8.240 nan 0.000 0.503 319 N N 1.396 120.079 118.700 -0.027 0.000 2.223 319 N HA -0.039 4.702 4.740 0.002 0.000 0.185 319 N C 1.848 177.257 175.510 -0.167 0.000 1.016 319 N CA 1.638 54.649 53.050 -0.064 0.000 0.863 319 N CB -0.588 37.881 38.487 -0.030 0.000 0.983 319 N HN 0.513 nan 8.380 nan 0.000 0.429 320 T N -0.775 113.595 114.554 -0.307 0.000 2.983 320 T HA 0.155 4.506 4.350 0.002 0.000 0.250 320 T C -0.041 174.188 174.700 -0.786 0.000 1.037 320 T CA 0.528 62.257 62.100 -0.619 0.000 1.142 320 T CB 0.096 68.410 68.868 -0.924 0.000 0.876 320 T HN 0.024 nan 8.240 nan 0.000 0.455 321 F N 2.046 121.818 119.950 -0.297 0.000 2.453 321 F HA 0.367 4.895 4.527 0.002 0.000 0.358 321 F C -1.851 173.798 175.800 -0.252 0.000 1.129 321 F CA -3.072 54.724 58.000 -0.340 0.000 1.200 321 F CB 1.366 39.963 39.000 -0.671 0.000 1.431 321 F HN -0.079 nan 8.300 nan 0.000 0.503 322 P HA -0.182 nan 4.420 nan 0.000 0.217 322 P C 0.339 177.637 177.300 -0.003 0.000 1.148 322 P CA 1.610 64.708 63.100 -0.004 0.000 0.828 322 P CB 0.470 32.170 31.700 0.001 0.000 0.783 323 D N -0.534 119.847 120.400 -0.031 0.000 2.463 323 D HA 0.181 4.822 4.640 0.002 0.000 0.224 323 D C 1.232 177.324 176.300 -0.347 0.000 1.174 323 D CA 0.019 53.934 54.000 -0.142 0.000 0.829 323 D CB 0.163 40.939 40.800 -0.040 0.000 0.993 323 D HN 0.111 nan 8.370 nan 0.000 0.497 324 G N 0.560 109.273 108.800 -0.145 0.000 2.616 324 G HA2 0.446 4.407 3.960 0.002 0.000 0.268 324 G HA3 0.446 4.407 3.960 0.002 0.000 0.268 324 G C 0.232 175.148 174.900 0.027 0.000 1.213 324 G CA -0.013 45.082 45.100 -0.009 0.000 0.926 324 G HN 0.210 nan 8.290 nan 0.000 0.523 325 S N -1.645 114.164 115.700 0.181 0.000 2.694 325 S HA 0.586 5.058 4.470 0.002 0.000 0.273 325 S C -1.667 172.900 174.600 -0.055 0.000 1.180 325 S CA -0.887 57.326 58.200 0.022 0.000 0.864 325 S CB 1.382 64.589 63.200 0.011 0.000 1.198 325 S HN 1.167 nan 8.310 nan 0.000 0.499 326 Y N 0.110 120.199 120.300 -0.351 0.000 2.441 326 Y HA 0.655 5.206 4.550 0.003 0.000 0.334 326 Y C -0.931 174.825 175.900 -0.240 0.000 1.061 326 Y CA 0.004 57.821 58.100 -0.473 0.000 1.032 326 Y CB 2.211 40.063 38.460 -1.013 0.000 1.266 326 Y HN 1.122 nan 8.280 nan 0.000 0.441 327 T N 5.552 119.886 114.554 -0.367 0.000 2.982 327 T HA 0.388 4.739 4.350 0.002 0.000 0.321 327 T C -0.886 173.655 174.700 -0.267 0.000 1.229 327 T CA -0.574 61.410 62.100 -0.192 0.000 1.044 327 T CB 0.917 69.686 68.868 -0.164 0.000 1.184 327 T HN 0.841 nan 8.240 nan 0.000 0.477 328 R N 3.273 123.701 120.500 -0.120 0.000 3.416 328 R HA -0.166 4.176 4.340 0.002 0.000 0.263 328 R C 0.042 176.367 176.300 0.042 0.000 1.053 328 R CA 0.868 56.947 56.100 -0.035 0.000 0.705 328 R CB -1.421 28.688 30.300 -0.319 0.000 1.124 328 R HN 0.794 nan 8.270 nan 0.000 0.444 329 Q N -4.459 115.246 119.800 -0.158 0.000 2.465 329 Q HA -0.232 4.109 4.340 0.002 0.000 0.248 329 Q C -0.870 174.780 176.000 -0.585 0.000 0.819 329 Q CA 2.018 57.674 55.803 -0.246 0.000 1.219 329 Q CB -1.633 27.058 28.738 -0.080 0.000 1.472 329 Q HN 0.606 nan 8.270 nan 0.000 0.630 330 W N -0.243 120.603 121.300 -0.757 0.000 2.736 330 W HA 0.571 5.233 4.660 0.003 0.000 0.335 330 W C -0.147 175.880 176.519 -0.819 0.000 1.059 330 W CA -0.662 56.370 57.345 -0.522 0.000 1.226 330 W CB 0.681 29.966 29.460 -0.290 0.000 1.416 330 W HN 0.038 nan 8.180 nan 0.000 0.505 331 W N 2.094 123.302 121.300 -0.155 0.000 2.316 331 W HA 0.479 5.140 4.660 0.002 0.000 0.311 331 W C -0.600 175.873 176.519 -0.077 0.000 1.217 331 W CA -0.309 56.925 57.345 -0.184 0.000 1.199 331 W CB 0.737 30.081 29.460 -0.194 0.000 1.202 331 W HN -0.002 nan 8.180 nan 0.000 0.528 332 C N 2.758 122.150 119.300 0.153 0.000 2.301 332 C HA 0.239 4.701 4.460 0.002 0.000 0.323 332 C C 1.759 176.814 174.990 0.108 0.000 1.265 332 C CA -0.542 58.505 59.018 0.047 0.000 1.503 332 C CB 0.345 28.056 27.740 -0.047 0.000 2.195 332 C HN 0.866 nan 8.230 nan 0.000 0.477 333 T N -0.691 113.768 114.554 -0.158 0.000 2.951 333 T HA 0.090 4.442 4.350 0.002 0.000 0.268 333 T C 1.692 176.248 174.700 -0.239 0.000 1.073 333 T CA 1.338 63.132 62.100 -0.510 0.000 1.134 333 T CB -0.342 67.962 68.868 -0.940 0.000 0.884 333 T HN 1.738 nan 8.240 nan 0.000 0.479 334 G N 2.760 111.468 108.800 -0.153 0.000 2.187 334 G HA2 -0.328 3.633 3.960 0.002 0.000 0.261 334 G HA3 -0.328 3.633 3.960 0.002 0.000 0.261 334 G C 0.017 174.897 174.900 -0.034 0.000 1.000 334 G CA 0.381 45.424 45.100 -0.094 0.000 0.718 334 G HN 1.077 nan 8.290 nan 0.000 0.519 335 N N 0.060 118.743 118.700 -0.028 0.000 2.327 335 N HA 0.278 5.019 4.740 0.002 0.000 0.257 335 N C 1.433 176.961 175.510 0.030 0.000 1.281 335 N CA 0.026 53.108 53.050 0.054 0.000 0.942 335 N CB 0.157 38.731 38.487 0.146 0.000 1.199 335 N HN 0.548 nan 8.380 nan 0.000 0.532 336 E N -0.650 119.580 120.200 0.051 0.000 2.333 336 E HA -0.181 4.170 4.350 0.002 0.000 0.198 336 E C 0.878 177.493 176.600 0.025 0.000 1.007 336 E CA 0.889 57.311 56.400 0.036 0.000 0.845 336 E CB -0.216 29.509 29.700 0.043 0.000 0.766 336 E HN 0.550 nan 8.360 nan 0.000 0.507 337 R N 0.065 120.582 120.500 0.028 0.000 2.300 337 R HA 0.118 4.459 4.340 0.002 0.000 0.199 337 R C 1.123 177.397 176.300 -0.043 0.000 0.920 337 R CA 0.429 56.537 56.100 0.013 0.000 1.046 337 R CB 0.384 30.719 30.300 0.058 0.000 0.984 337 R HN 0.331 nan 8.270 nan 0.000 0.493 338 G N 2.047 110.808 108.800 -0.066 0.000 2.198 338 G HA2 -0.325 3.637 3.960 0.002 0.000 0.260 338 G HA3 -0.325 3.637 3.960 0.002 0.000 0.260 338 G C -0.492 174.282 174.900 -0.209 0.000 1.025 338 G CA 0.177 45.207 45.100 -0.116 0.000 0.769 338 G HN 0.412 nan 8.290 nan 0.000 0.507 339 N N -0.951 117.583 118.700 -0.277 0.000 2.458 339 N HA 0.401 5.143 4.740 0.002 0.000 0.258 339 N C 0.069 175.246 175.510 -0.556 0.000 1.219 339 N CA 0.385 53.105 53.050 -0.551 0.000 0.902 339 N CB 1.126 39.111 38.487 -0.837 0.000 1.076 339 N HN 0.169 nan 8.380 nan 0.000 0.455 340 V N 0.640 120.211 119.914 -0.572 0.000 2.876 340 V HA 0.650 4.771 4.120 0.002 0.000 0.312 340 V C -0.457 175.500 176.094 -0.228 0.000 1.085 340 V CA -0.642 61.458 62.300 -0.333 0.000 0.945 340 V CB 2.034 33.671 31.823 -0.310 0.000 1.017 340 V HN 0.650 nan 8.190 nan 0.000 0.428 341 S N 1.363 117.142 115.700 0.133 0.000 2.533 341 S HA 0.729 5.200 4.470 0.002 0.000 0.271 341 S C -0.239 174.676 174.600 0.526 0.000 1.143 341 S CA -0.015 58.396 58.200 0.352 0.000 0.891 341 S CB 1.740 65.149 63.200 0.347 0.000 1.105 341 S HN 1.259 nan 8.310 nan 0.000 0.468 342 G N 2.653 111.702 108.800 0.416 0.000 2.415 342 G HA2 0.632 4.593 3.960 0.002 0.000 0.269 342 G HA3 0.632 4.593 3.960 0.002 0.000 0.269 342 G C -0.806 174.238 174.900 0.241 0.000 1.209 342 G CA -0.366 44.826 45.100 0.153 0.000 0.835 342 G HN 0.724 nan 8.290 nan 0.000 0.534 343 I N 0.795 121.521 120.570 0.260 0.000 2.619 343 I HA 0.599 4.771 4.170 0.002 0.000 0.292 343 I C 0.345 176.566 176.117 0.172 0.000 1.100 343 I CA -0.822 60.573 61.300 0.157 0.000 1.043 343 I CB 2.668 40.639 38.000 -0.049 0.000 1.239 343 I HN 0.668 nan 8.210 nan 0.000 0.420 344 G N 4.981 113.838 108.800 0.096 0.000 2.612 344 G HA2 0.694 4.656 3.960 0.002 0.000 0.298 344 G HA3 0.694 4.656 3.960 0.002 0.000 0.298 344 G C -0.560 174.357 174.900 0.027 0.000 1.336 344 G CA -0.871 44.300 45.100 0.118 0.000 0.953 344 G HN 0.732 nan 8.290 nan 0.000 0.482 345 I N -1.223 119.414 120.570 0.111 0.000 2.948 345 I HA 0.160 4.331 4.170 0.002 0.000 0.290 345 I C 0.801 176.855 176.117 -0.105 0.000 1.226 345 I CA 0.065 61.390 61.300 0.042 0.000 1.413 345 I CB 0.127 38.219 38.000 0.153 0.000 1.352 345 I HN 0.821 nan 8.210 nan 0.000 0.597 346 H N 2.542 121.396 119.070 -0.360 0.000 3.211 346 H HA -0.151 4.406 4.556 0.002 0.000 0.240 346 H C 1.019 175.388 175.328 -1.600 0.000 1.148 346 H CA 0.967 56.617 56.048 -0.663 0.000 1.160 346 H CB -1.757 27.849 29.762 -0.260 0.000 1.232 346 H HN 1.462 nan 8.280 nan 0.000 0.321 347 G N 0.590 108.258 108.800 -1.887 0.000 2.215 347 G HA2 -0.198 3.763 3.960 0.002 0.000 0.198 347 G HA3 -0.198 3.763 3.960 0.002 0.000 0.198 347 G C -0.265 174.273 174.900 -0.603 0.000 1.047 347 G CA 0.060 44.146 45.100 -1.689 0.000 0.747 347 G HN 0.314 nan 8.290 nan 0.000 0.495 348 Q N 0.155 119.734 119.800 -0.368 0.000 2.257 348 Q HA 0.637 4.979 4.340 0.002 0.000 0.255 348 Q C -0.171 175.808 176.000 -0.034 0.000 0.920 348 Q CA -0.379 55.338 55.803 -0.143 0.000 0.927 348 Q CB 1.421 30.135 28.738 -0.040 0.000 1.229 348 Q HN 0.472 nan 8.270 nan 0.000 0.433 349 N N 1.281 120.001 118.700 0.032 0.000 2.260 349 N HA 0.420 5.162 4.740 0.002 0.000 0.293 349 N C -1.575 174.047 175.510 0.186 0.000 1.058 349 N CA -0.653 52.488 53.050 0.152 0.000 0.824 349 N CB 1.747 40.358 38.487 0.208 0.000 1.551 349 N HN 0.327 nan 8.380 nan 0.000 0.475 350 L N 2.791 124.162 121.223 0.248 0.000 2.313 350 L HA 0.504 4.845 4.340 0.002 0.000 0.273 350 L C -1.461 175.662 176.870 0.421 0.000 1.028 350 L CA -0.602 54.414 54.840 0.295 0.000 0.871 350 L CB 0.141 42.362 42.059 0.270 0.000 1.242 350 L HN 0.612 nan 8.230 nan 0.000 0.434 351 W N 7.874 129.272 121.300 0.163 0.000 2.429 351 W HA 0.470 5.131 4.660 0.002 0.000 0.314 351 W C -1.841 174.741 176.519 0.105 0.000 1.062 351 W CA -0.942 56.492 57.345 0.147 0.000 1.211 351 W CB 1.436 30.965 29.460 0.115 0.000 1.305 351 W HN 0.362 nan 8.180 nan 0.000 0.476 352 L N 5.820 126.937 121.223 -0.177 0.000 2.282 352 L HA 0.203 4.545 4.340 0.002 0.000 0.288 352 L C -0.406 176.288 176.870 -0.294 0.000 1.033 352 L CA -0.270 54.469 54.840 -0.167 0.000 0.807 352 L CB 1.404 43.331 42.059 -0.221 0.000 1.209 352 L HN 0.353 nan 8.230 nan 0.000 0.423 353 D N 4.444 124.809 120.400 -0.059 0.000 2.456 353 D HA 0.254 4.895 4.640 0.002 0.000 0.287 353 D C -1.507 174.783 176.300 -0.017 0.000 1.186 353 D CA -1.685 52.311 54.000 -0.007 0.000 0.916 353 D CB 1.240 42.148 40.800 0.180 0.000 1.029 353 D HN 0.169 nan 8.370 nan 0.000 0.498 354 P HA -0.185 nan 4.420 nan 0.000 0.217 354 P C 1.775 179.060 177.300 -0.025 0.000 1.148 354 P CA 0.699 63.765 63.100 -0.057 0.000 0.828 354 P CB 0.490 32.136 31.700 -0.090 0.000 0.783 355 L N -0.238 120.977 121.223 -0.013 0.000 2.043 355 L HA -0.139 4.202 4.340 0.002 0.000 0.212 355 L C 2.274 179.153 176.870 0.014 0.000 1.075 355 L CA 2.433 57.275 54.840 0.004 0.000 0.752 355 L CB -1.264 40.806 42.059 0.018 0.000 0.891 355 L HN 0.185 nan 8.230 nan 0.000 0.432 356 T N -5.713 108.857 114.554 0.027 0.000 3.092 356 T HA 0.088 4.439 4.350 0.002 0.000 0.258 356 T C 0.579 175.294 174.700 0.025 0.000 1.031 356 T CA 0.142 62.261 62.100 0.032 0.000 0.925 356 T CB 0.142 69.040 68.868 0.050 0.000 1.036 356 T HN 0.252 nan 8.240 nan 0.000 0.544 357 D N 0.504 120.912 120.400 0.013 0.000 2.772 357 D HA -0.153 4.488 4.640 0.002 0.000 0.233 357 D C -0.700 175.611 176.300 0.017 0.000 1.143 357 D CA 0.565 54.569 54.000 0.006 0.000 0.700 357 D CB -1.460 39.342 40.800 0.005 0.000 1.076 357 D HN 0.545 nan 8.370 nan 0.000 0.430 358 S N -1.176 114.544 115.700 0.033 0.000 2.568 358 S HA 0.796 5.268 4.470 0.002 0.000 0.302 358 S C -0.311 174.333 174.600 0.074 0.000 1.082 358 S CA -0.748 57.483 58.200 0.052 0.000 1.009 358 S CB 2.656 65.897 63.200 0.069 0.000 1.069 358 S HN 0.102 nan 8.310 nan 0.000 0.500 359 V N 2.752 122.710 119.914 0.073 0.000 2.540 359 V HA 0.536 4.658 4.120 0.002 0.000 0.302 359 V C -0.754 175.394 176.094 0.090 0.000 1.035 359 V CA -0.570 61.793 62.300 0.105 0.000 0.873 359 V CB 1.450 33.320 31.823 0.080 0.000 0.992 359 V HN 0.758 nan 8.190 nan 0.000 0.428 360 I N 4.464 125.136 120.570 0.169 0.000 2.378 360 I HA 0.488 4.660 4.170 0.002 0.000 0.291 360 I C -0.634 175.512 176.117 0.048 0.000 0.992 360 I CA -0.825 60.492 61.300 0.028 0.000 1.154 360 I CB 2.012 40.029 38.000 0.027 0.000 1.315 360 I HN 0.259 nan 8.210 nan 0.000 0.448 361 V N 6.658 126.517 119.914 -0.091 0.000 2.398 361 V HA 0.382 4.504 4.120 0.002 0.000 0.286 361 V C -0.096 175.960 176.094 -0.064 0.000 1.026 361 V CA -0.587 61.697 62.300 -0.025 0.000 0.868 361 V CB 1.691 33.510 31.823 -0.006 0.000 0.982 361 V HN 0.629 nan 8.190 nan 0.000 0.443 362 K N 5.569 125.985 120.400 0.026 0.000 2.545 362 K HA 0.666 4.987 4.320 0.002 0.000 0.252 362 K C -1.703 174.853 176.600 -0.072 0.000 0.948 362 K CA -0.573 55.750 56.287 0.060 0.000 0.827 362 K CB 1.345 33.931 32.500 0.144 0.000 1.128 362 K HN 0.606 nan 8.250 nan 0.000 0.429 363 L N 2.954 124.059 121.223 -0.196 0.000 2.333 363 L HA 0.523 4.864 4.340 0.002 0.000 0.280 363 L C -0.613 175.959 176.870 -0.498 0.000 1.004 363 L CA -0.595 53.950 54.840 -0.490 0.000 0.820 363 L CB 2.047 43.617 42.059 -0.815 0.000 1.247 363 L HN 0.651 nan 8.230 nan 0.000 0.416 364 S N 0.275 115.764 115.700 -0.351 0.000 2.732 364 S HA 0.641 5.113 4.470 0.002 0.000 0.293 364 S C -0.580 174.004 174.600 -0.026 0.000 1.159 364 S CA -0.758 57.351 58.200 -0.151 0.000 0.847 364 S CB 2.117 65.182 63.200 -0.225 0.000 1.169 364 S HN 0.585 nan 8.310 nan 0.000 0.501 365 S N 0.196 115.905 115.700 0.016 0.000 2.359 365 S HA 0.314 4.785 4.470 0.002 0.000 0.148 365 S C -0.887 173.688 174.600 -0.041 0.000 1.610 365 S CA -0.820 57.371 58.200 -0.014 0.000 1.274 365 S CB -0.314 62.899 63.200 0.022 0.000 1.380 365 S HN 0.586 nan 8.310 nan 0.000 0.380 366 W N 2.351 123.470 121.300 -0.301 0.000 2.274 366 W HA 0.236 4.897 4.660 0.002 0.000 0.345 366 W C -1.965 174.248 176.519 -0.511 0.000 1.265 366 W CA -1.855 54.993 57.345 -0.829 0.000 1.293 366 W CB -0.702 28.113 29.460 -1.075 0.000 1.175 366 W HN 0.294 nan 8.180 nan 0.000 0.577 367 P HA -0.128 nan 4.420 nan 0.000 0.218 367 P C -0.048 177.350 177.300 0.163 0.000 1.149 367 P CA 1.665 64.701 63.100 -0.106 0.000 0.817 367 P CB 0.338 31.977 31.700 -0.101 0.000 0.785 368 D N -1.155 119.364 120.400 0.198 0.000 2.185 368 D HA 0.132 4.774 4.640 0.002 0.000 0.247 368 D C -1.638 174.660 176.300 -0.004 0.000 1.027 368 D CA -1.816 52.318 54.000 0.224 0.000 0.861 368 D CB 1.691 42.709 40.800 0.363 0.000 1.202 368 D HN -0.010 nan 8.370 nan 0.000 0.453 369 P HA -0.122 nan 4.420 nan 0.000 0.217 369 P C -0.128 177.294 177.300 0.204 0.000 1.150 369 P CA 1.064 63.845 63.100 -0.532 0.000 0.832 369 P CB 0.397 32.015 31.700 -0.137 0.000 0.787 370 Y N -0.312 120.146 120.300 0.264 0.000 2.390 370 Y HA 0.475 5.027 4.550 0.003 0.000 0.324 370 Y C -1.265 174.841 175.900 0.344 0.000 1.151 370 Y CA -0.578 57.787 58.100 0.442 0.000 1.053 370 Y CB 1.247 39.882 38.460 0.293 0.000 1.277 370 Y HN -0.137 nan 8.280 nan 0.000 0.432 371 T N 1.088 115.381 114.554 -0.434 0.000 2.883 371 T HA 0.347 4.698 4.350 0.002 0.000 0.301 371 T C 0.247 174.482 174.700 -0.776 0.000 1.158 371 T CA -0.735 60.972 62.100 -0.656 0.000 1.007 371 T CB 2.026 70.721 68.868 -0.289 0.000 1.186 371 T HN 0.747 nan 8.240 nan 0.000 0.499 372 E N -0.070 119.809 120.200 -0.535 0.000 2.118 372 E HA -0.252 4.099 4.350 0.002 0.000 0.195 372 E C 1.615 178.083 176.600 -0.221 0.000 0.992 372 E CA 1.744 57.983 56.400 -0.267 0.000 0.804 372 E CB -0.304 29.323 29.700 -0.121 0.000 0.741 372 E HN 0.837 nan 8.360 nan 0.000 0.458 373 H N -0.323 118.504 119.070 -0.405 0.000 2.290 373 H HA -0.185 4.373 4.556 0.002 0.000 0.298 373 H C 1.699 176.716 175.328 -0.518 0.000 1.087 373 H CA 2.249 57.995 56.048 -0.502 0.000 1.291 373 H CB -0.405 28.923 29.762 -0.724 0.000 1.369 373 H HN 0.211 nan 8.280 nan 0.000 0.492 374 W N -0.052 120.904 121.300 -0.573 0.000 2.358 374 W HA -0.150 4.511 4.660 0.002 0.000 0.303 374 W C 2.764 178.818 176.519 -0.776 0.000 1.208 374 W CA 1.007 57.721 57.345 -1.052 0.000 1.274 374 W CB -0.206 28.071 29.460 -1.972 0.000 1.138 374 W HN 0.377 nan 8.180 nan 0.000 0.515 375 H N -0.121 118.797 119.070 -0.253 0.000 2.389 375 H HA -0.097 4.461 4.556 0.002 0.000 0.299 375 H C 2.242 177.552 175.328 -0.031 0.000 1.081 375 H CA 1.737 57.804 56.048 0.032 0.000 1.345 375 H CB -0.132 29.715 29.762 0.140 0.000 1.393 375 H HN 0.194 nan 8.280 nan 0.000 0.520 376 R N 0.939 121.413 120.500 -0.043 0.000 2.073 376 R HA -0.107 4.234 4.340 0.002 0.000 0.234 376 R C 2.388 178.609 176.300 -0.133 0.000 1.134 376 R CA 1.038 57.075 56.100 -0.106 0.000 0.952 376 R CB -0.215 29.986 30.300 -0.165 0.000 0.850 376 R HN 0.202 nan 8.270 nan 0.000 0.433 377 L N 0.314 121.407 121.223 -0.218 0.000 2.017 377 L HA -0.186 4.156 4.340 0.002 0.000 0.208 377 L C 2.811 179.632 176.870 -0.081 0.000 1.073 377 L CA 1.592 56.324 54.840 -0.181 0.000 0.745 377 L CB -0.502 41.411 42.059 -0.243 0.000 0.894 377 L HN 0.332 nan 8.230 nan 0.000 0.432 378 Q N 0.327 120.117 119.800 -0.018 0.000 2.050 378 Q HA -0.198 4.144 4.340 0.002 0.000 0.202 378 Q C 2.035 178.028 176.000 -0.013 0.000 0.980 378 Q CA 1.732 57.573 55.803 0.062 0.000 0.840 378 Q CB 0.009 28.893 28.738 0.243 0.000 0.898 378 Q HN 0.369 nan 8.270 nan 0.000 0.424 379 N N -0.511 118.204 118.700 0.025 0.000 2.244 379 N HA -0.088 4.654 4.740 0.002 0.000 0.183 379 N C 1.601 177.078 175.510 -0.055 0.000 1.016 379 N CA 1.222 54.288 53.050 0.025 0.000 0.866 379 N CB -0.498 38.100 38.487 0.186 0.000 0.980 379 N HN 0.447 nan 8.380 nan 0.000 0.430 380 G N 1.289 110.053 108.800 -0.061 0.000 2.422 380 G HA2 -0.164 3.797 3.960 0.002 0.000 0.218 380 G HA3 -0.164 3.797 3.960 0.002 0.000 0.218 380 G C 1.669 176.511 174.900 -0.097 0.000 1.146 380 G CA 0.336 45.393 45.100 -0.073 0.000 0.769 380 G HN 0.260 nan 8.290 nan 0.000 0.547 381 I N 0.212 120.708 120.570 -0.122 0.000 2.202 381 I HA -0.080 4.092 4.170 0.002 0.000 0.242 381 I C 2.669 178.678 176.117 -0.179 0.000 1.091 381 I CA 0.612 61.825 61.300 -0.144 0.000 1.368 381 I CB -0.198 37.708 38.000 -0.156 0.000 1.058 381 I HN 0.117 nan 8.210 nan 0.000 0.410 382 L N 0.148 121.181 121.223 -0.316 0.000 2.083 382 L HA -0.202 4.140 4.340 0.002 0.000 0.209 382 L C 2.487 179.060 176.870 -0.494 0.000 1.083 382 L CA 1.249 55.705 54.840 -0.640 0.000 0.752 382 L CB -0.472 40.768 42.059 -1.365 0.000 0.899 382 L HN 0.260 nan 8.230 nan 0.000 0.433 383 L N -0.718 120.349 121.223 -0.260 0.000 2.072 383 L HA -0.175 4.166 4.340 0.002 0.000 0.205 383 L C 2.210 179.096 176.870 0.027 0.000 1.079 383 L CA 0.923 55.776 54.840 0.023 0.000 0.752 383 L CB -0.538 41.586 42.059 0.108 0.000 0.906 383 L HN 0.215 nan 8.230 nan 0.000 0.436 384 D N -0.277 120.110 120.400 -0.023 0.000 2.117 384 D HA -0.150 4.491 4.640 0.002 0.000 0.197 384 D C 2.322 178.627 176.300 0.008 0.000 0.987 384 D CA 1.096 55.091 54.000 -0.009 0.000 0.829 384 D CB -0.152 40.626 40.800 -0.037 0.000 0.961 384 D HN 0.060 nan 8.370 nan 0.000 0.460 385 V N 0.603 120.517 119.914 -0.000 0.000 2.358 385 V HA -0.196 3.926 4.120 0.002 0.000 0.246 385 V C 2.457 178.595 176.094 0.073 0.000 1.047 385 V CA 1.531 63.861 62.300 0.049 0.000 1.035 385 V CB -0.482 31.404 31.823 0.105 0.000 0.658 385 V HN 0.135 nan 8.190 nan 0.000 0.452 386 S N -0.277 115.478 115.700 0.091 0.000 2.359 386 S HA -0.215 4.256 4.470 0.002 0.000 0.224 386 S C 2.097 176.770 174.600 0.122 0.000 1.035 386 S CA 1.574 59.874 58.200 0.168 0.000 1.018 386 S CB -0.331 63.059 63.200 0.317 0.000 0.876 386 S HN 0.529 nan 8.310 nan 0.000 0.448 387 R N 0.998 121.557 120.500 0.099 0.000 2.115 387 R HA 0.072 4.413 4.340 0.002 0.000 0.230 387 R C 2.415 178.749 176.300 0.056 0.000 1.111 387 R CA 1.009 57.154 56.100 0.075 0.000 0.976 387 R CB -0.397 29.941 30.300 0.062 0.000 0.870 387 R HN 0.397 nan 8.270 nan 0.000 0.445 388 A N 0.818 123.668 122.820 0.051 0.000 2.121 388 A HA -0.060 4.261 4.320 0.002 0.000 0.218 388 A C 1.904 179.515 177.584 0.046 0.000 1.154 388 A CA 0.921 52.983 52.037 0.042 0.000 0.679 388 A CB -0.247 18.776 19.000 0.039 0.000 0.795 388 A HN 0.191 nan 8.150 nan 0.000 0.458 389 L N -0.453 120.804 121.223 0.057 0.000 2.509 389 L HA 0.052 4.393 4.340 0.002 0.000 0.222 389 L C -0.157 176.740 176.870 0.046 0.000 1.123 389 L CA -0.313 54.559 54.840 0.053 0.000 0.856 389 L CB -0.261 41.837 42.059 0.065 0.000 0.985 389 L HN 0.162 nan 8.230 nan 0.000 0.456 390 D N 1.447 121.874 120.400 0.046 0.000 2.423 390 D HA 0.188 4.829 4.640 0.002 0.000 0.238 390 D C 0.417 176.735 176.300 0.030 0.000 1.142 390 D CA 0.211 54.233 54.000 0.038 0.000 0.884 390 D CB 1.104 41.928 40.800 0.038 0.000 1.199 390 D HN 0.067 nan 8.370 nan 0.000 0.438 391 A N 1.491 124.326 122.820 0.025 0.000 2.498 391 A HA 0.406 4.728 4.320 0.002 0.000 0.239 391 A C 0.382 177.977 177.584 0.019 0.000 1.068 391 A CA -0.179 51.870 52.037 0.020 0.000 0.766 391 A CB 0.186 19.196 19.000 0.017 0.000 1.003 391 A HN 0.420 nan 8.150 nan 0.000 0.497 392 V N 0.000 119.924 119.914 0.017 0.000 2.409 392 V HA 0.000 4.121 4.120 0.002 0.000 0.244 392 V CA 0.000 62.309 62.300 0.015 0.000 1.235 392 V CB 0.000 31.832 31.823 0.015 0.000 1.184 392 V HN 0.000 nan 8.190 nan 0.000 0.556