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 3a66_1_A DATA FIRST_RESID 5 DATA SEQUENCE STGQHPARYP GAAAGEPTLD SWQEPPHNRW AFAHLGEMVP SAAVSRRPXX DATA SEQUENCE XXGHALARLG AIAAQLPDLE QRLEQTYTDA FLVLRGTEVV AEYYRAGFAP DATA SEQUENCE DDRHLLMAVS KSLCGTVVGA LVDEGRIDPA QPVTEYVPEL AGSVYDGPSV DATA SEQUENCE LQVLDMQISI DYNEXXXXXX SEVQTHDRSA GWRTRRHGDP ADTYEFLTTL DATA SEQUENCE RGDGSTGEFQ YCSANTDVLA WIVERVTGLR YVEALSTYLW AKLDADRDAT DATA SEQUENCE ITVDTTGFGF ANGGVSCTAR DLARVGRMML DGGVAPGGRV VSEDWVRRVL DATA SEQUENCE AGGSHEAMTD KGFTNTFPDG SYTRQWWCTG NERGNVSGIG IHGQNLWLDP DATA SEQUENCE LTDSVIVKLS 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 0.000 174.646 174.600 0.076 0.000 1.055 5 S CA 0.000 58.224 58.200 0.040 0.000 1.107 5 S CB 0.000 63.206 63.200 0.010 0.000 0.593 6 T N -1.173 113.434 114.554 0.089 0.000 3.132 6 T HA 0.638 4.990 4.350 0.003 0.000 0.274 6 T C 1.259 175.980 174.700 0.036 0.000 1.011 6 T CA 0.544 62.762 62.100 0.197 0.000 0.899 6 T CB -0.459 68.549 68.868 0.232 0.000 1.089 6 T HN 2.409 nan 8.240 nan 0.000 0.543 7 G N 1.689 110.422 108.800 -0.111 0.000 2.698 7 G HA2 -0.239 3.722 3.960 0.003 0.000 0.233 7 G HA3 -0.239 3.722 3.960 0.003 0.000 0.233 7 G C -0.497 174.076 174.900 -0.546 0.000 1.352 7 G CA -0.358 44.600 45.100 -0.236 0.000 0.879 7 G HN 0.817 nan 8.290 nan 0.000 0.567 8 Q N 0.289 119.845 119.800 -0.406 0.000 2.337 8 Q HA 0.423 4.765 4.340 0.003 0.000 0.270 8 Q C -0.268 175.391 176.000 -0.568 0.000 1.002 8 Q CA -0.095 55.474 55.803 -0.389 0.000 0.888 8 Q CB 0.262 28.896 28.738 -0.174 0.000 1.222 8 Q HN 0.639 nan 8.270 nan 0.000 0.400 9 H N 2.943 121.924 119.070 -0.148 0.000 2.821 9 H HA 0.385 4.942 4.556 0.002 0.000 0.373 9 H C -2.294 172.992 175.328 -0.069 0.000 1.165 9 H CA -2.205 53.741 56.048 -0.170 0.000 1.154 9 H CB 1.217 30.784 29.762 -0.325 0.000 1.765 9 H HN 0.623 nan 8.280 nan 0.000 0.549 10 P HA 0.144 nan 4.420 nan 0.000 0.267 10 P C -0.407 176.895 177.300 0.003 0.000 1.209 10 P CA -0.180 62.960 63.100 0.067 0.000 0.763 10 P CB 0.357 32.125 31.700 0.114 0.000 0.816 11 A N 3.368 126.144 122.820 -0.073 0.000 2.483 11 A HA 0.063 4.384 4.320 0.003 0.000 0.238 11 A C 1.710 179.131 177.584 -0.272 0.000 1.070 11 A CA -0.136 51.783 52.037 -0.195 0.000 0.770 11 A CB 0.093 18.943 19.000 -0.250 0.000 1.008 11 A HN 0.534 nan 8.150 nan 0.000 0.497 12 R N 0.198 120.440 120.500 -0.431 0.000 2.127 12 R HA -0.093 4.249 4.340 0.003 0.000 0.238 12 R C -0.039 175.854 176.300 -0.679 0.000 1.134 12 R CA 2.348 58.103 56.100 -0.574 0.000 0.975 12 R CB -0.398 29.442 30.300 -0.766 0.000 0.865 12 R HN 0.873 nan 8.270 nan 0.000 0.447 13 Y N -5.034 114.956 120.300 -0.517 0.000 2.625 13 Y HA 0.608 5.160 4.550 0.003 0.000 0.338 13 Y C -2.894 172.911 175.900 -0.158 0.000 1.123 13 Y CA -4.098 53.769 58.100 -0.388 0.000 1.046 13 Y CB 0.229 38.396 38.460 -0.488 0.000 1.299 13 Y HN -0.232 nan 8.280 nan 0.000 0.464 14 P HA 0.203 nan 4.420 nan 0.000 0.258 14 P C 0.778 178.171 177.300 0.155 0.000 1.187 14 P CA 2.448 65.620 63.100 0.120 0.000 0.767 14 P CB 0.337 32.115 31.700 0.130 0.000 0.770 15 G N 2.405 111.215 108.800 0.016 0.000 2.176 15 G HA2 -0.192 3.770 3.960 0.003 0.000 0.253 15 G HA3 -0.192 3.770 3.960 0.003 0.000 0.253 15 G C 0.461 175.320 174.900 -0.069 0.000 0.979 15 G CA -0.086 45.025 45.100 0.018 0.000 0.641 15 G HN 0.848 nan 8.290 nan 0.000 0.530 16 A N 0.248 122.835 122.820 -0.388 0.000 2.462 16 A HA 0.782 5.104 4.320 0.003 0.000 0.243 16 A C 1.094 178.515 177.584 -0.271 0.000 1.076 16 A CA 1.143 52.797 52.037 -0.638 0.000 0.773 16 A CB 0.356 18.486 19.000 -1.450 0.000 1.010 16 A HN 2.101 nan 8.150 nan 0.000 0.493 17 A N 1.565 124.312 122.820 -0.121 0.000 2.346 17 A HA 0.589 4.911 4.320 0.003 0.000 0.252 17 A C 0.948 178.478 177.584 -0.089 0.000 1.089 17 A CA 0.107 52.110 52.037 -0.056 0.000 0.797 17 A CB -0.229 18.785 19.000 0.023 0.000 1.047 17 A HN 2.301 nan 8.150 nan 0.000 0.494 18 A N -0.236 122.550 122.820 -0.056 0.000 2.546 18 A HA 0.460 4.782 4.320 0.003 0.000 0.243 18 A C 1.598 179.159 177.584 -0.039 0.000 1.063 18 A CA 0.804 52.815 52.037 -0.044 0.000 0.757 18 A CB -1.089 17.899 19.000 -0.021 0.000 0.991 18 A HN 2.745 nan 8.150 nan 0.000 0.503 19 G N 1.451 110.224 108.800 -0.044 0.000 2.168 19 G HA2 -0.195 3.767 3.960 0.003 0.000 0.263 19 G HA3 -0.195 3.767 3.960 0.003 0.000 0.263 19 G C 0.010 174.865 174.900 -0.076 0.000 0.977 19 G CA 0.571 45.647 45.100 -0.040 0.000 0.659 19 G HN 0.827 nan 8.290 nan 0.000 0.533 20 E N 0.919 121.040 120.200 -0.131 0.000 2.204 20 E HA 0.461 4.812 4.350 0.003 0.000 0.276 20 E C -2.202 174.254 176.600 -0.241 0.000 0.974 20 E CA -1.635 54.642 56.400 -0.204 0.000 0.815 20 E CB 2.557 32.164 29.700 -0.155 0.000 1.119 20 E HN 0.278 nan 8.360 nan 0.000 0.393 21 P HA 0.196 nan 4.420 nan 0.000 0.281 21 P C -0.310 176.984 177.300 -0.010 0.000 1.281 21 P CA -0.311 62.657 63.100 -0.220 0.000 0.811 21 P CB 1.054 32.745 31.700 -0.014 0.000 1.154 22 T N -2.603 111.973 114.554 0.035 0.000 2.919 22 T HA 0.254 4.605 4.350 0.003 0.000 0.282 22 T C 1.072 175.920 174.700 0.247 0.000 1.020 22 T CA -0.705 61.458 62.100 0.106 0.000 0.994 22 T CB 0.258 69.165 68.868 0.065 0.000 1.180 22 T HN 0.140 nan 8.240 nan 0.000 0.566 23 L N 0.322 121.686 121.223 0.235 0.000 2.191 23 L HA 0.060 4.402 4.340 0.003 0.000 0.212 23 L C 1.491 178.587 176.870 0.375 0.000 1.103 23 L CA 1.866 56.921 54.840 0.358 0.000 0.769 23 L CB -0.838 41.348 42.059 0.212 0.000 0.908 23 L HN 0.680 nan 8.230 nan 0.000 0.438 24 D N -1.914 118.602 120.400 0.194 0.000 2.350 24 D HA 0.048 4.690 4.640 0.003 0.000 0.213 24 D C 1.715 178.030 176.300 0.025 0.000 1.031 24 D CA 1.008 55.061 54.000 0.088 0.000 0.861 24 D CB 0.437 41.276 40.800 0.064 0.000 0.926 24 D HN 0.540 nan 8.370 nan 0.000 0.520 25 S N -0.459 115.283 115.700 0.070 0.000 2.632 25 S HA -0.011 4.461 4.470 0.003 0.000 0.237 25 S C 1.741 176.416 174.600 0.125 0.000 1.037 25 S CA -0.814 57.421 58.200 0.058 0.000 1.009 25 S CB -0.724 62.501 63.200 0.041 0.000 0.974 25 S HN 0.411 nan 8.310 nan 0.000 0.544 26 W N 2.033 123.414 121.300 0.134 0.000 2.421 26 W HA 0.003 4.664 4.660 0.002 0.000 0.270 26 W C 0.888 177.542 176.519 0.225 0.000 1.233 26 W CA 0.785 58.256 57.345 0.211 0.000 1.226 26 W CB -0.786 28.813 29.460 0.231 0.000 1.121 26 W HN 0.412 nan 8.180 nan 0.000 0.579 27 Q N 0.918 120.439 119.800 -0.464 0.000 2.451 27 Q HA 0.043 4.384 4.340 0.003 0.000 0.206 27 Q C 0.125 176.064 176.000 -0.101 0.000 0.947 27 Q CA 0.537 56.128 55.803 -0.355 0.000 0.937 27 Q CB 0.140 28.498 28.738 -0.634 0.000 1.025 27 Q HN 0.403 nan 8.270 nan 0.000 0.511 28 E N 1.939 122.130 120.200 -0.014 0.000 2.283 28 E HA 0.233 4.585 4.350 0.003 0.000 0.271 28 E C -2.406 174.178 176.600 -0.026 0.000 1.031 28 E CA -2.253 54.155 56.400 0.015 0.000 0.868 28 E CB 0.918 30.668 29.700 0.082 0.000 1.094 28 E HN -0.030 nan 8.360 nan 0.000 0.401 29 P HA 0.098 nan 4.420 nan 0.000 0.277 29 P C -2.161 174.959 177.300 -0.300 0.000 1.240 29 P CA -1.401 61.594 63.100 -0.175 0.000 0.798 29 P CB 0.726 32.354 31.700 -0.120 0.000 0.979 30 P HA -0.013 nan 4.420 nan 0.000 0.255 30 P C 1.033 178.151 177.300 -0.304 0.000 1.248 30 P CA 0.722 63.658 63.100 -0.273 0.000 0.807 30 P CB -0.114 31.488 31.700 -0.165 0.000 1.150 31 H N 2.093 121.157 119.070 -0.011 0.000 2.353 31 H HA -0.121 4.437 4.556 0.003 0.000 0.300 31 H C 1.775 177.083 175.328 -0.035 0.000 1.090 31 H CA 1.811 57.884 56.048 0.041 0.000 1.327 31 H CB -1.212 28.712 29.762 0.271 0.000 1.383 31 H HN 0.341 nan 8.280 nan 0.000 0.508 32 N N 2.129 120.784 118.700 -0.076 0.000 2.272 32 N HA -0.180 4.561 4.740 0.003 0.000 0.185 32 N C 1.702 176.801 175.510 -0.686 0.000 1.014 32 N CA 0.971 53.712 53.050 -0.515 0.000 0.870 32 N CB -0.576 37.370 38.487 -0.902 0.000 0.975 32 N HN 0.298 nan 8.380 nan 0.000 0.433 33 R N -1.046 119.229 120.500 -0.374 0.000 2.081 33 R HA -0.135 4.207 4.340 0.003 0.000 0.235 33 R C 1.913 178.178 176.300 -0.059 0.000 1.131 33 R CA 1.549 57.519 56.100 -0.217 0.000 0.960 33 R CB -0.586 29.626 30.300 -0.147 0.000 0.856 33 R HN 0.465 nan 8.270 nan 0.000 0.436 34 W N 1.374 122.547 121.300 -0.212 0.000 2.441 34 W HA -0.005 4.657 4.660 0.003 0.000 0.302 34 W C 2.287 178.923 176.519 0.194 0.000 1.191 34 W CA 1.300 58.628 57.345 -0.028 0.000 1.327 34 W CB -0.345 28.996 29.460 -0.197 0.000 1.128 34 W HN 0.052 nan 8.180 nan 0.000 0.522 35 A N 0.142 123.025 122.820 0.105 0.000 1.940 35 A HA -0.193 4.128 4.320 0.003 0.000 0.219 35 A C 1.844 179.464 177.584 0.061 0.000 1.176 35 A CA 1.671 53.679 52.037 -0.047 0.000 0.631 35 A CB -1.445 17.851 19.000 0.494 0.000 0.814 35 A HN 0.384 nan 8.150 nan 0.000 0.446 36 F N -0.368 119.576 119.950 -0.010 0.000 2.408 36 F HA 0.027 4.555 4.527 0.003 0.000 0.300 36 F C 2.403 178.098 175.800 -0.175 0.000 1.090 36 F CA 0.232 58.213 58.000 -0.032 0.000 1.427 36 F CB -0.869 38.151 39.000 0.034 0.000 1.070 36 F HN 0.305 nan 8.300 nan 0.000 0.549 37 A N -1.732 121.029 122.820 -0.098 0.000 2.348 37 A HA 0.143 4.464 4.320 0.003 0.000 0.224 37 A C -0.017 177.051 177.584 -0.860 0.000 1.227 37 A CA 0.160 51.965 52.037 -0.387 0.000 0.885 37 A CB -0.645 18.143 19.000 -0.354 0.000 0.933 37 A HN 0.414 nan 8.150 nan 0.000 0.506 38 H N -1.791 116.966 119.070 -0.522 0.000 3.074 38 H HA 0.212 4.769 4.556 0.003 0.000 0.227 38 H C 0.654 175.660 175.328 -0.535 0.000 1.365 38 H CA -0.492 55.211 56.048 -0.574 0.000 1.078 38 H CB 0.170 29.385 29.762 -0.913 0.000 2.347 38 H HN 0.183 nan 8.280 nan 0.000 0.567 39 L N 0.603 121.621 121.223 -0.341 0.000 2.187 39 L HA 0.020 4.361 4.340 0.003 0.000 0.213 39 L C 2.254 178.935 176.870 -0.315 0.000 1.100 39 L CA 1.945 56.549 54.840 -0.393 0.000 0.765 39 L CB -0.562 41.267 42.059 -0.383 0.000 0.904 39 L HN 0.582 nan 8.230 nan 0.000 0.437 40 G N -1.492 107.180 108.800 -0.214 0.000 2.470 40 G HA2 -0.220 3.742 3.960 0.003 0.000 0.220 40 G HA3 -0.220 3.742 3.960 0.003 0.000 0.220 40 G C 1.424 176.260 174.900 -0.108 0.000 1.121 40 G CA 0.528 45.537 45.100 -0.151 0.000 0.766 40 G HN 0.518 nan 8.290 nan 0.000 0.553 41 E N -0.647 119.504 120.200 -0.081 0.000 2.427 41 E HA 0.035 4.387 4.350 0.003 0.000 0.196 41 E C 1.928 178.539 176.600 0.018 0.000 1.028 41 E CA 0.352 56.769 56.400 0.028 0.000 0.864 41 E CB 0.063 29.876 29.700 0.188 0.000 0.813 41 E HN 0.364 nan 8.360 nan 0.000 0.514 42 M N -0.470 119.063 119.600 -0.112 0.000 2.740 42 M HA 0.151 4.633 4.480 0.003 0.000 0.253 42 M C 0.438 176.629 176.300 -0.183 0.000 1.341 42 M CA 0.536 55.743 55.300 -0.156 0.000 1.176 42 M CB 0.796 33.163 32.600 -0.388 0.000 1.310 42 M HN -0.260 nan 8.290 nan 0.000 0.531 43 V N 1.513 121.286 119.914 -0.236 0.000 2.588 43 V HA 0.411 4.533 4.120 0.003 0.000 0.304 43 V C -2.402 173.615 176.094 -0.129 0.000 1.042 43 V CA -1.825 60.376 62.300 -0.165 0.000 0.877 43 V CB 1.781 33.486 31.823 -0.197 0.000 0.996 43 V HN 0.075 nan 8.190 nan 0.000 0.425 44 P HA 0.190 nan 4.420 nan 0.000 0.264 44 P C -0.574 176.670 177.300 -0.094 0.000 1.183 44 P CA 0.585 63.631 63.100 -0.091 0.000 0.763 44 P CB 0.368 32.020 31.700 -0.079 0.000 0.807 45 S N 0.937 116.579 115.700 -0.097 0.000 2.564 45 S HA 0.775 5.247 4.470 0.003 0.000 0.274 45 S C -0.905 173.643 174.600 -0.087 0.000 1.124 45 S CA -0.613 57.530 58.200 -0.094 0.000 0.869 45 S CB 2.110 65.245 63.200 -0.110 0.000 1.105 45 S HN 0.504 nan 8.310 nan 0.000 0.472 46 A N 1.181 123.953 122.820 -0.079 0.000 2.337 46 A HA 0.906 5.228 4.320 0.003 0.000 0.331 46 A C -0.123 177.417 177.584 -0.074 0.000 1.137 46 A CA -0.715 51.277 52.037 -0.075 0.000 0.807 46 A CB 0.900 19.860 19.000 -0.066 0.000 1.250 46 A HN 1.117 nan 8.150 nan 0.000 0.468 47 A N 0.662 123.437 122.820 -0.074 0.000 2.354 47 A HA 0.558 4.880 4.320 0.003 0.000 0.269 47 A C -0.376 177.169 177.584 -0.065 0.000 1.109 47 A CA -0.260 51.733 52.037 -0.072 0.000 0.800 47 A CB 0.230 19.184 19.000 -0.077 0.000 1.045 47 A HN 1.125 nan 8.150 nan 0.000 0.489 48 V N 3.175 123.052 119.914 -0.062 0.000 2.277 48 V HA 0.207 4.329 4.120 0.003 0.000 0.269 48 V C 0.831 176.892 176.094 -0.055 0.000 1.036 48 V CA -0.347 61.920 62.300 -0.055 0.000 0.821 48 V CB 0.762 32.553 31.823 -0.052 0.000 1.052 48 V HN 0.967 nan 8.190 nan 0.000 0.462 49 S N 4.413 120.080 115.700 -0.055 0.000 2.546 49 S HA 0.050 4.521 4.470 0.003 0.000 0.290 49 S C 1.497 176.067 174.600 -0.048 0.000 1.290 49 S CA -0.100 58.067 58.200 -0.056 0.000 1.069 49 S CB 0.249 63.414 63.200 -0.058 0.000 0.846 49 S HN 0.858 nan 8.310 nan 0.000 0.495 50 R N 3.846 124.316 120.500 -0.049 0.000 2.297 50 R HA 0.185 4.527 4.340 0.003 0.000 0.197 50 R C 0.117 176.394 176.300 -0.039 0.000 0.943 50 R CA 0.178 56.253 56.100 -0.042 0.000 1.038 50 R CB 0.058 30.333 30.300 -0.041 0.000 0.957 50 R HN 0.429 nan 8.270 nan 0.000 0.484 51 R N 1.987 122.461 120.500 -0.044 0.000 2.346 51 R HA 0.377 4.719 4.340 0.003 0.000 0.311 51 R C -2.180 174.098 176.300 -0.036 0.000 0.983 51 R CA -2.052 54.024 56.100 -0.041 0.000 0.880 51 R CB 0.981 31.252 30.300 -0.050 0.000 1.100 51 R HN 0.052 nan 8.270 nan 0.000 0.453 58 H N -0.236 118.846 119.070 0.019 0.000 2.895 58 H HA 0.811 5.369 4.556 0.003 0.000 0.373 58 H C -0.101 175.241 175.328 0.023 0.000 1.174 58 H CA -0.665 55.398 56.048 0.025 0.000 1.144 58 H CB 1.167 30.943 29.762 0.024 0.000 1.793 58 H HN 0.259 nan 8.280 nan 0.000 0.551 59 A N 2.340 125.146 122.820 -0.023 0.000 2.445 59 A HA 0.354 4.675 4.320 0.003 0.000 0.242 59 A C -0.082 177.408 177.584 -0.156 0.000 1.075 59 A CA -0.618 51.347 52.037 -0.121 0.000 0.777 59 A CB 0.002 19.002 19.000 -0.001 0.000 1.013 59 A HN 0.710 nan 8.150 nan 0.000 0.493 60 L N 2.312 123.415 121.223 -0.200 0.000 2.294 60 L HA 0.639 4.981 4.340 0.003 0.000 0.283 60 L C 0.028 176.895 176.870 -0.005 0.000 1.015 60 L CA -0.382 54.420 54.840 -0.062 0.000 0.831 60 L CB 0.967 43.043 42.059 0.029 0.000 1.217 60 L HN 0.738 nan 8.230 nan 0.000 0.420 61 A N 5.942 128.833 122.820 0.118 0.000 2.285 61 A HA 0.651 4.972 4.320 0.003 0.000 0.310 61 A C -0.254 177.426 177.584 0.159 0.000 1.266 61 A CA -0.608 51.564 52.037 0.226 0.000 0.832 61 A CB 0.505 19.668 19.000 0.272 0.000 1.163 61 A HN 0.844 nan 8.150 nan 0.000 0.499 62 R N 3.468 124.063 120.500 0.158 0.000 2.681 62 R HA 0.241 4.583 4.340 0.003 0.000 0.277 62 R C -0.145 176.229 176.300 0.124 0.000 1.563 62 R CA -0.246 55.928 56.100 0.123 0.000 1.673 62 R CB 0.461 30.832 30.300 0.118 0.000 1.258 62 R HN 0.748 nan 8.270 nan 0.000 0.650 63 L N 0.479 121.773 121.223 0.118 0.000 2.622 63 L HA 0.009 4.351 4.340 0.003 0.000 0.233 63 L C 1.500 178.423 176.870 0.089 0.000 1.156 63 L CA 0.771 55.679 54.840 0.115 0.000 0.866 63 L CB -0.806 41.297 42.059 0.072 0.000 0.980 63 L HN 0.757 nan 8.230 nan 0.000 0.448 64 G N 0.867 109.712 108.800 0.075 0.000 2.634 64 G HA2 -0.458 3.503 3.960 0.003 0.000 0.309 64 G HA3 -0.458 3.503 3.960 0.003 0.000 0.309 64 G C 0.952 175.880 174.900 0.047 0.000 1.265 64 G CA 0.609 45.744 45.100 0.058 0.000 0.998 64 G HN 0.367 nan 8.290 nan 0.000 0.551 65 A N -0.168 122.678 122.820 0.043 0.000 2.067 65 A HA 0.325 4.647 4.320 0.003 0.000 0.217 65 A C 2.481 180.085 177.584 0.034 0.000 1.156 65 A CA 2.098 54.156 52.037 0.035 0.000 0.683 65 A CB -0.535 18.484 19.000 0.032 0.000 0.808 65 A HN 1.544 nan 8.150 nan 0.000 0.455 66 I N -3.629 116.967 120.570 0.044 0.000 3.291 66 I HA 0.142 4.314 4.170 0.003 0.000 0.279 66 I C 1.976 178.109 176.117 0.026 0.000 1.294 66 I CA 0.810 62.134 61.300 0.041 0.000 1.428 66 I CB -0.288 37.749 38.000 0.062 0.000 1.070 66 I HN 0.130 nan 8.210 nan 0.000 0.478 67 A N 1.856 124.691 122.820 0.026 0.000 1.930 67 A HA 0.037 4.358 4.320 0.003 0.000 0.217 67 A C 2.594 180.180 177.584 0.004 0.000 1.175 67 A CA 1.645 53.689 52.037 0.011 0.000 0.627 67 A CB -0.764 18.248 19.000 0.020 0.000 0.815 67 A HN 0.575 nan 8.150 nan 0.000 0.443 68 A N -0.548 122.278 122.820 0.010 0.000 1.930 68 A HA -0.184 4.138 4.320 0.003 0.000 0.217 68 A C 2.090 179.675 177.584 0.002 0.000 1.175 68 A CA 1.594 53.635 52.037 0.006 0.000 0.627 68 A CB -0.465 18.541 19.000 0.010 0.000 0.815 68 A HN 0.672 nan 8.150 nan 0.000 0.443 69 Q N -1.024 118.778 119.800 0.004 0.000 2.269 69 Q HA 0.195 4.537 4.340 0.003 0.000 0.201 69 Q C -0.182 175.813 176.000 -0.008 0.000 0.946 69 Q CA 0.514 56.318 55.803 0.002 0.000 0.877 69 Q CB 0.067 28.811 28.738 0.009 0.000 0.963 69 Q HN 0.570 nan 8.270 nan 0.000 0.472 70 L N 1.921 123.135 121.223 -0.015 0.000 2.556 70 L HA 0.260 4.602 4.340 0.003 0.000 0.243 70 L C -1.870 174.974 176.870 -0.042 0.000 1.331 70 L CA -1.318 53.502 54.840 -0.034 0.000 0.927 70 L CB 1.056 43.088 42.059 -0.045 0.000 1.219 70 L HN -0.072 nan 8.230 nan 0.000 0.490 71 P HA -0.170 nan 4.420 nan 0.000 0.218 71 P C 0.277 177.547 177.300 -0.049 0.000 1.148 71 P CA 1.289 64.369 63.100 -0.033 0.000 0.822 71 P CB 0.404 32.090 31.700 -0.024 0.000 0.784 72 D N -0.873 119.489 120.400 -0.063 0.000 2.358 72 D HA 0.054 4.696 4.640 0.003 0.000 0.224 72 D C 1.686 177.913 176.300 -0.123 0.000 1.123 72 D CA -0.282 53.670 54.000 -0.080 0.000 0.833 72 D CB 0.012 40.770 40.800 -0.069 0.000 0.946 72 D HN 0.040 nan 8.370 nan 0.000 0.505 73 L N 1.567 122.706 121.223 -0.140 0.000 1.989 73 L HA -0.191 4.151 4.340 0.003 0.000 0.211 73 L C 2.208 178.888 176.870 -0.316 0.000 1.071 73 L CA 1.964 56.672 54.840 -0.220 0.000 0.749 73 L CB -0.433 41.502 42.059 -0.207 0.000 0.890 73 L HN -0.011 nan 8.230 nan 0.000 0.431 74 E N -1.095 118.934 120.200 -0.284 0.000 2.085 74 E HA -0.338 4.013 4.350 0.003 0.000 0.194 74 E C 2.231 178.629 176.600 -0.338 0.000 0.994 74 E CA 1.694 57.860 56.400 -0.389 0.000 0.801 74 E CB -0.276 29.300 29.700 -0.207 0.000 0.743 74 E HN 0.708 nan 8.360 nan 0.000 0.453 75 Q N 0.161 119.838 119.800 -0.204 0.000 2.124 75 Q HA -0.199 4.142 4.340 0.003 0.000 0.202 75 Q C 2.184 178.081 176.000 -0.170 0.000 0.977 75 Q CA 1.465 57.176 55.803 -0.153 0.000 0.850 75 Q CB 0.044 28.723 28.738 -0.099 0.000 0.901 75 Q HN 0.227 nan 8.270 nan 0.000 0.429 76 R N -0.144 120.239 120.500 -0.195 0.000 2.092 76 R HA -0.074 4.268 4.340 0.003 0.000 0.231 76 R C 2.392 178.560 176.300 -0.221 0.000 1.119 76 R CA 1.176 57.168 56.100 -0.180 0.000 0.970 76 R CB -0.200 29.987 30.300 -0.187 0.000 0.864 76 R HN 0.314 nan 8.270 nan 0.000 0.440 77 L N 0.645 121.651 121.223 -0.360 0.000 2.056 77 L HA -0.152 4.189 4.340 0.003 0.000 0.207 77 L C 2.169 178.874 176.870 -0.274 0.000 1.078 77 L CA 1.406 55.993 54.840 -0.422 0.000 0.749 77 L CB -0.404 41.170 42.059 -0.807 0.000 0.901 77 L HN 0.237 nan 8.230 nan 0.000 0.433 78 E N -0.084 119.953 120.200 -0.272 0.000 2.077 78 E HA -0.311 4.041 4.350 0.003 0.000 0.193 78 E C 2.116 178.607 176.600 -0.182 0.000 0.989 78 E CA 1.195 57.488 56.400 -0.177 0.000 0.800 78 E CB -0.155 29.464 29.700 -0.135 0.000 0.746 78 E HN 0.472 nan 8.360 nan 0.000 0.452 79 Q N 0.837 120.570 119.800 -0.112 0.000 2.234 79 Q HA -0.126 4.216 4.340 0.003 0.000 0.206 79 Q C 1.251 177.331 176.000 0.132 0.000 0.980 79 Q CA 1.704 57.502 55.803 -0.008 0.000 0.869 79 Q CB 0.021 28.771 28.738 0.019 0.000 0.912 79 Q HN 0.274 nan 8.270 nan 0.000 0.436 80 T N -3.390 111.216 114.554 0.088 0.000 3.251 80 T HA 0.139 4.490 4.350 0.003 0.000 0.259 80 T C -0.452 174.440 174.700 0.321 0.000 0.998 80 T CA -0.481 61.747 62.100 0.214 0.000 0.905 80 T CB -0.439 68.552 68.868 0.205 0.000 1.067 80 T HN 0.357 nan 8.240 nan 0.000 0.569 81 Y N 0.765 121.088 120.300 0.037 0.000 3.108 81 Y HA -0.239 4.313 4.550 0.003 0.000 0.208 81 Y C 0.592 176.520 175.900 0.046 0.000 1.245 81 Y CA 0.333 58.459 58.100 0.044 0.000 1.171 81 Y CB -2.669 35.803 38.460 0.021 0.000 1.331 81 Y HN 0.329 nan 8.280 nan 0.000 0.534 82 T N 0.556 115.169 114.554 0.099 0.000 2.870 82 T HA 0.048 4.400 4.350 0.003 0.000 0.300 82 T C 0.952 175.714 174.700 0.104 0.000 0.989 82 T CA -0.141 62.009 62.100 0.082 0.000 1.139 82 T CB 0.883 69.770 68.868 0.031 0.000 0.920 82 T HN 0.284 nan 8.240 nan 0.000 0.537 83 D N 1.461 121.838 120.400 -0.039 0.000 2.431 83 D HA 0.282 4.924 4.640 0.003 0.000 0.235 83 D C 0.639 176.733 176.300 -0.344 0.000 0.980 83 D CA 0.333 54.202 54.000 -0.217 0.000 0.912 83 D CB 0.437 41.045 40.800 -0.319 0.000 1.056 83 D HN 0.614 nan 8.370 nan 0.000 0.494 84 A N 0.227 122.877 122.820 -0.284 0.000 2.455 84 A HA 0.570 4.891 4.320 0.003 0.000 0.300 84 A C -1.856 175.722 177.584 -0.010 0.000 1.040 84 A CA -0.552 51.407 52.037 -0.130 0.000 0.697 84 A CB 1.544 20.539 19.000 -0.008 0.000 1.265 84 A HN 0.044 nan 8.150 nan 0.000 0.407 85 F N 2.209 122.015 119.950 -0.240 0.000 2.561 85 F HA 0.773 5.301 4.527 0.003 0.000 0.313 85 F C -1.520 174.181 175.800 -0.165 0.000 1.126 85 F CA -0.864 57.055 58.000 -0.136 0.000 0.918 85 F CB 1.665 40.633 39.000 -0.053 0.000 1.199 85 F HN 0.671 nan 8.300 nan 0.000 0.444 86 L N 6.700 127.497 121.223 -0.710 0.000 2.482 86 L HA 0.768 5.110 4.340 0.003 0.000 0.263 86 L C -1.900 174.635 176.870 -0.559 0.000 0.957 86 L CA -0.655 53.887 54.840 -0.496 0.000 0.836 86 L CB 2.148 44.118 42.059 -0.149 0.000 1.324 86 L HN 0.458 nan 8.230 nan 0.000 0.406 87 V N 5.200 124.877 119.914 -0.396 0.000 2.409 87 V HA 0.441 4.563 4.120 0.003 0.000 0.291 87 V C -0.564 175.475 176.094 -0.093 0.000 1.020 87 V CA -0.468 61.687 62.300 -0.242 0.000 0.848 87 V CB 1.626 33.344 31.823 -0.175 0.000 0.990 87 V HN 0.556 nan 8.190 nan 0.000 0.430 88 L N 6.041 127.235 121.223 -0.048 0.000 2.294 88 L HA 0.585 4.926 4.340 0.003 0.000 0.283 88 L C 0.005 176.879 176.870 0.007 0.000 1.015 88 L CA -0.109 54.724 54.840 -0.011 0.000 0.831 88 L CB 1.029 43.088 42.059 0.001 0.000 1.217 88 L HN 0.657 nan 8.230 nan 0.000 0.420 89 R N 4.595 125.102 120.500 0.010 0.000 2.246 89 R HA 0.604 4.945 4.340 0.003 0.000 0.332 89 R C 0.669 176.978 176.300 0.015 0.000 0.974 89 R CA 0.544 56.654 56.100 0.018 0.000 0.837 89 R CB 0.529 30.841 30.300 0.021 0.000 1.145 89 R HN 0.948 nan 8.270 nan 0.000 0.467 90 G N 2.343 111.152 108.800 0.013 0.000 2.543 90 G HA2 -0.418 3.543 3.960 0.003 0.000 0.286 90 G HA3 -0.418 3.543 3.960 0.003 0.000 0.286 90 G C 0.522 175.426 174.900 0.007 0.000 1.153 90 G CA 0.530 45.635 45.100 0.009 0.000 0.968 90 G HN 0.661 nan 8.290 nan 0.000 0.544 91 T N -1.080 113.477 114.554 0.006 0.000 3.092 91 T HA 0.524 4.876 4.350 0.003 0.000 0.258 91 T C 0.463 175.167 174.700 0.006 0.000 1.031 91 T CA 1.185 63.287 62.100 0.003 0.000 0.925 91 T CB 0.636 69.504 68.868 0.001 0.000 1.036 91 T HN 0.804 nan 8.240 nan 0.000 0.544 92 E N 1.293 121.498 120.200 0.009 0.000 2.183 92 E HA 0.469 4.820 4.350 0.003 0.000 0.271 92 E C -1.122 175.486 176.600 0.013 0.000 0.919 92 E CA -0.857 55.550 56.400 0.012 0.000 0.781 92 E CB 1.961 31.669 29.700 0.014 0.000 1.140 92 E HN 0.041 nan 8.360 nan 0.000 0.402 93 V N 5.959 125.883 119.914 0.017 0.000 2.387 93 V HA 0.012 4.134 4.120 0.003 0.000 0.260 93 V C 1.125 177.233 176.094 0.022 0.000 1.054 93 V CA 0.011 62.322 62.300 0.018 0.000 0.967 93 V CB 0.643 32.486 31.823 0.033 0.000 1.036 93 V HN 0.691 nan 8.190 nan 0.000 0.481 94 V N 2.054 121.977 119.914 0.015 0.000 3.650 94 V HA 0.730 4.851 4.120 0.003 0.000 0.271 94 V C 0.645 176.762 176.094 0.039 0.000 1.281 94 V CA 0.634 62.950 62.300 0.027 0.000 1.120 94 V CB -0.052 31.786 31.823 0.026 0.000 0.856 94 V HN 0.858 nan 8.190 nan 0.000 0.443 95 A N -0.308 122.529 122.820 0.028 0.000 2.555 95 A HA 0.793 5.115 4.320 0.003 0.000 0.297 95 A C -0.946 176.659 177.584 0.035 0.000 1.060 95 A CA -0.501 51.575 52.037 0.065 0.000 0.710 95 A CB 1.561 20.632 19.000 0.117 0.000 1.282 95 A HN 0.378 nan 8.150 nan 0.000 0.399 96 E N -0.174 120.085 120.200 0.098 0.000 2.366 96 E HA 0.571 4.923 4.350 0.003 0.000 0.278 96 E C -2.146 174.501 176.600 0.079 0.000 0.923 96 E CA -0.572 55.845 56.400 0.028 0.000 0.761 96 E CB 2.764 32.514 29.700 0.082 0.000 1.231 96 E HN 0.690 nan 8.360 nan 0.000 0.443 97 Y N 1.612 121.716 120.300 -0.325 0.000 2.442 97 Y HA 0.440 4.992 4.550 0.003 0.000 0.330 97 Y C -2.262 173.267 175.900 -0.618 0.000 1.100 97 Y CA -0.582 57.359 58.100 -0.264 0.000 1.034 97 Y CB 1.192 39.614 38.460 -0.064 0.000 1.285 97 Y HN 0.509 nan 8.280 nan 0.000 0.440 98 Y N 4.810 124.666 120.300 -0.739 0.000 2.421 98 Y HA 0.500 5.051 4.550 0.003 0.000 0.339 98 Y C -0.230 175.242 175.900 -0.714 0.000 0.996 98 Y CA -1.297 56.527 58.100 -0.459 0.000 1.046 98 Y CB 1.608 40.029 38.460 -0.065 0.000 1.226 98 Y HN 0.699 nan 8.280 nan 0.000 0.445 99 R N 1.572 121.899 120.500 -0.289 0.000 2.774 99 R HA 0.699 5.040 4.340 0.003 0.000 0.269 99 R C -0.117 176.175 176.300 -0.014 0.000 1.068 99 R CA -0.417 55.607 56.100 -0.128 0.000 1.180 99 R CB 0.434 30.766 30.300 0.053 0.000 1.077 99 R HN 0.695 nan 8.270 nan 0.000 0.513 100 A N 0.669 123.495 122.820 0.009 0.000 2.520 100 A HA 0.406 4.728 4.320 0.003 0.000 0.245 100 A C 1.356 178.979 177.584 0.064 0.000 1.072 100 A CA 0.406 52.455 52.037 0.021 0.000 0.761 100 A CB -0.511 18.521 19.000 0.054 0.000 1.004 100 A HN 1.262 nan 8.150 nan 0.000 0.499 101 G N 0.540 109.370 108.800 0.049 0.000 2.195 101 G HA2 -0.216 3.745 3.960 0.003 0.000 0.246 101 G HA3 -0.216 3.745 3.960 0.003 0.000 0.246 101 G C -0.021 174.938 174.900 0.098 0.000 0.984 101 G CA 0.424 45.562 45.100 0.062 0.000 0.633 101 G HN 1.421 nan 8.290 nan 0.000 0.525 102 F N 2.293 122.227 119.950 -0.027 0.000 2.445 102 F HA 0.745 5.273 4.527 0.003 0.000 0.348 102 F C 0.378 176.133 175.800 -0.074 0.000 1.125 102 F CA -0.337 57.656 58.000 -0.012 0.000 0.983 102 F CB 1.187 40.225 39.000 0.064 0.000 1.198 102 F HN 0.412 nan 8.300 nan 0.000 0.436 103 A N 7.206 129.740 122.820 -0.478 0.000 2.351 103 A HA 0.454 4.776 4.320 0.003 0.000 0.257 103 A C -1.917 175.305 177.584 -0.603 0.000 1.087 103 A CA -1.338 50.443 52.037 -0.427 0.000 0.798 103 A CB 0.209 18.995 19.000 -0.357 0.000 1.033 103 A HN 0.663 nan 8.150 nan 0.000 0.488 104 P HA -0.157 nan 4.420 nan 0.000 0.217 104 P C 0.494 177.515 177.300 -0.465 0.000 1.148 104 P CA 1.703 64.160 63.100 -1.071 0.000 0.828 104 P CB 0.107 31.340 31.700 -0.778 0.000 0.783 105 D N -2.594 117.606 120.400 -0.332 0.000 2.340 105 D HA 0.015 4.657 4.640 0.003 0.000 0.217 105 D C -0.071 176.103 176.300 -0.211 0.000 1.081 105 D CA 0.004 53.892 54.000 -0.187 0.000 0.842 105 D CB -0.501 40.218 40.800 -0.136 0.000 0.934 105 D HN 0.044 nan 8.370 nan 0.000 0.511 106 D N 1.217 121.368 120.400 -0.416 0.000 2.339 106 D HA 0.212 4.854 4.640 0.003 0.000 0.245 106 D C 0.493 176.678 176.300 -0.193 0.000 1.115 106 D CA -0.037 53.657 54.000 -0.510 0.000 0.917 106 D CB 1.245 41.337 40.800 -1.179 0.000 1.192 106 D HN 0.032 nan 8.370 nan 0.000 0.428 107 R N 0.734 121.208 120.500 -0.044 0.000 2.536 107 R HA 0.385 4.726 4.340 0.003 0.000 0.279 107 R C -0.000 176.501 176.300 0.335 0.000 1.001 107 R CA -0.633 55.558 56.100 0.153 0.000 1.027 107 R CB 1.331 31.665 30.300 0.058 0.000 1.096 107 R HN 0.466 nan 8.270 nan 0.000 0.502 108 H N 1.773 120.991 119.070 0.247 0.000 2.806 108 H HA 0.189 4.747 4.556 0.003 0.000 0.367 108 H C -1.221 174.161 175.328 0.091 0.000 1.136 108 H CA -0.944 55.226 56.048 0.204 0.000 1.178 108 H CB 1.630 31.498 29.762 0.177 0.000 1.718 108 H HN 0.308 nan 8.280 nan 0.000 0.540 109 L N 4.822 126.098 121.223 0.088 0.000 2.499 109 L HA 0.007 4.348 4.340 0.003 0.000 0.273 109 L C 0.333 177.376 176.870 0.289 0.000 1.195 109 L CA 0.526 55.441 54.840 0.126 0.000 0.882 109 L CB 0.088 42.132 42.059 -0.025 0.000 1.133 109 L HN 0.711 nan 8.230 nan 0.000 0.483 110 L N 4.938 126.281 121.223 0.200 0.000 2.529 110 L HA 0.056 4.397 4.340 0.003 0.000 0.223 110 L C 1.184 178.147 176.870 0.155 0.000 1.113 110 L CA -0.298 54.639 54.840 0.162 0.000 0.861 110 L CB -0.203 41.927 42.059 0.118 0.000 1.012 110 L HN 0.735 nan 8.230 nan 0.000 0.461 111 M N -0.147 119.580 119.600 0.212 0.000 7.319 111 M HA -0.367 4.115 4.480 0.003 0.000 0.104 111 M C 1.615 178.012 176.300 0.162 0.000 0.480 111 M CA 1.902 57.346 55.300 0.241 0.000 1.311 111 M CB -1.635 31.099 32.600 0.223 0.000 0.421 111 M HN 0.211 nan 8.290 nan 0.000 0.263 112 A N 0.025 122.942 122.820 0.162 0.000 2.225 112 A HA 0.148 4.470 4.320 0.003 0.000 0.215 112 A C 1.944 179.597 177.584 0.115 0.000 1.164 112 A CA 1.723 53.857 52.037 0.162 0.000 0.710 112 A CB -0.588 18.601 19.000 0.316 0.000 0.780 112 A HN 0.521 nan 8.150 nan 0.000 0.473 113 V N -0.200 119.762 119.914 0.080 0.000 2.720 113 V HA -0.207 3.915 4.120 0.003 0.000 0.256 113 V C 2.596 178.680 176.094 -0.016 0.000 1.082 113 V CA 2.068 64.378 62.300 0.016 0.000 1.101 113 V CB -0.626 31.218 31.823 0.035 0.000 0.693 113 V HN 0.610 nan 8.190 nan 0.000 0.479 114 S N -0.266 115.451 115.700 0.029 0.000 2.400 114 S HA -0.244 4.227 4.470 0.003 0.000 0.232 114 S C 1.956 176.549 174.600 -0.012 0.000 1.025 114 S CA 1.445 59.660 58.200 0.024 0.000 0.993 114 S CB -0.256 62.964 63.200 0.033 0.000 0.808 114 S HN 0.637 nan 8.310 nan 0.000 0.478 115 K N 1.177 121.558 120.400 -0.030 0.000 2.063 115 K HA -0.023 4.299 4.320 0.003 0.000 0.208 115 K C 2.338 178.870 176.600 -0.114 0.000 1.048 115 K CA 1.490 57.749 56.287 -0.047 0.000 0.928 115 K CB -0.275 32.240 32.500 0.024 0.000 0.713 115 K HN 0.208 nan 8.250 nan 0.000 0.442 116 S N 1.439 116.972 115.700 -0.278 0.000 2.423 116 S HA -0.039 4.433 4.470 0.003 0.000 0.231 116 S C 1.892 176.360 174.600 -0.219 0.000 1.014 116 S CA 0.860 58.693 58.200 -0.612 0.000 0.965 116 S CB -0.160 62.234 63.200 -1.344 0.000 0.785 116 S HN 0.203 nan 8.310 nan 0.000 0.495 117 L N 0.330 121.516 121.223 -0.062 0.000 2.072 117 L HA -0.088 4.253 4.340 0.003 0.000 0.205 117 L C 2.738 179.694 176.870 0.144 0.000 1.079 117 L CA 0.778 55.676 54.840 0.097 0.000 0.752 117 L CB -0.763 41.375 42.059 0.131 0.000 0.906 117 L HN 0.455 nan 8.230 nan 0.000 0.436 118 C N 0.762 120.140 119.300 0.130 0.000 2.432 118 C HA -0.083 4.378 4.460 0.003 0.000 0.277 118 C C 2.916 177.984 174.990 0.130 0.000 1.249 118 C CA 1.013 60.137 59.018 0.177 0.000 1.725 118 C CB -1.197 26.572 27.740 0.049 0.000 2.028 118 C HN 0.641 nan 8.230 nan 0.000 0.477 119 G N -0.478 108.397 108.800 0.125 0.000 2.450 119 G HA2 -0.170 3.792 3.960 0.003 0.000 0.220 119 G HA3 -0.170 3.792 3.960 0.003 0.000 0.220 119 G C 1.746 176.811 174.900 0.276 0.000 1.130 119 G CA 1.622 46.865 45.100 0.239 0.000 0.760 119 G HN 0.567 nan 8.290 nan 0.000 0.557 120 T N 0.719 115.422 114.554 0.247 0.000 2.777 120 T HA -0.092 4.260 4.350 0.003 0.000 0.266 120 T C 2.565 177.229 174.700 -0.059 0.000 1.040 120 T CA 1.147 63.346 62.100 0.164 0.000 1.141 120 T CB -0.208 68.807 68.868 0.244 0.000 0.868 120 T HN 0.079 nan 8.240 nan 0.000 0.444 121 V N 1.301 121.222 119.914 0.012 0.000 2.343 121 V HA -0.149 3.972 4.120 0.003 0.000 0.247 121 V C 2.670 178.625 176.094 -0.231 0.000 1.051 121 V CA 1.303 63.568 62.300 -0.057 0.000 1.036 121 V CB -0.725 31.139 31.823 0.069 0.000 0.654 121 V HN 0.308 nan 8.190 nan 0.000 0.451 122 V N 0.986 120.796 119.914 -0.174 0.000 2.332 122 V HA -0.216 3.906 4.120 0.003 0.000 0.248 122 V C 2.657 178.443 176.094 -0.513 0.000 1.055 122 V CA 2.250 64.403 62.300 -0.246 0.000 1.038 122 V CB -1.456 30.320 31.823 -0.079 0.000 0.651 122 V HN 0.622 nan 8.190 nan 0.000 0.450 123 G N -0.515 107.735 108.800 -0.918 0.000 2.442 123 G HA2 -0.218 3.744 3.960 0.003 0.000 0.219 123 G HA3 -0.218 3.744 3.960 0.003 0.000 0.219 123 G C 1.745 176.095 174.900 -0.917 0.000 1.141 123 G CA 1.065 45.049 45.100 -1.861 0.000 0.763 123 G HN 0.622 nan 8.290 nan 0.000 0.554 124 A N 0.500 122.981 122.820 -0.565 0.000 1.898 124 A HA 0.137 4.459 4.320 0.003 0.000 0.216 124 A C 2.396 179.814 177.584 -0.276 0.000 1.181 124 A CA 1.157 53.015 52.037 -0.298 0.000 0.620 124 A CB -0.338 18.595 19.000 -0.113 0.000 0.819 124 A HN 0.357 nan 8.150 nan 0.000 0.442 125 L N -0.631 120.357 121.223 -0.391 0.000 2.217 125 L HA -0.103 4.238 4.340 0.003 0.000 0.211 125 L C 2.400 179.142 176.870 -0.214 0.000 1.107 125 L CA 0.523 55.169 54.840 -0.324 0.000 0.783 125 L CB -0.377 41.447 42.059 -0.391 0.000 0.919 125 L HN 0.226 nan 8.230 nan 0.000 0.442 126 V N -0.304 119.464 119.914 -0.244 0.000 2.358 126 V HA -0.263 3.858 4.120 0.003 0.000 0.246 126 V C 2.071 178.121 176.094 -0.073 0.000 1.047 126 V CA 1.756 63.978 62.300 -0.131 0.000 1.035 126 V CB -0.451 31.312 31.823 -0.100 0.000 0.658 126 V HN 0.434 nan 8.190 nan 0.000 0.452 127 D N 0.091 120.428 120.400 -0.105 0.000 2.149 127 D HA -0.169 4.473 4.640 0.003 0.000 0.198 127 D C 2.082 178.372 176.300 -0.018 0.000 0.990 127 D CA 1.232 55.208 54.000 -0.040 0.000 0.839 127 D CB -0.143 40.628 40.800 -0.049 0.000 0.948 127 D HN 0.577 nan 8.370 nan 0.000 0.460 128 E N -0.323 119.860 120.200 -0.029 0.000 2.427 128 E HA 0.115 4.466 4.350 0.003 0.000 0.196 128 E C 1.245 177.846 176.600 0.003 0.000 1.028 128 E CA 0.431 56.831 56.400 0.001 0.000 0.864 128 E CB 0.232 29.943 29.700 0.019 0.000 0.813 128 E HN 0.290 nan 8.360 nan 0.000 0.514 129 G N 1.903 110.698 108.800 -0.007 0.000 2.143 129 G HA2 -0.342 3.619 3.960 0.003 0.000 0.249 129 G HA3 -0.342 3.619 3.960 0.003 0.000 0.249 129 G C 0.851 175.760 174.900 0.015 0.000 0.981 129 G CA 0.435 45.542 45.100 0.012 0.000 0.665 129 G HN 0.258 nan 8.290 nan 0.000 0.528 130 R N -0.706 119.783 120.500 -0.017 0.000 2.246 130 R HA 0.385 4.726 4.340 0.003 0.000 0.199 130 R C 0.847 177.110 176.300 -0.062 0.000 0.984 130 R CA 0.694 56.783 56.100 -0.019 0.000 1.015 130 R CB 0.476 30.747 30.300 -0.049 0.000 0.930 130 R HN 0.487 nan 8.270 nan 0.000 0.475 131 I N 0.881 121.391 120.570 -0.100 0.000 2.569 131 I HA 0.137 4.308 4.170 0.003 0.000 0.290 131 I C -1.286 174.833 176.117 0.003 0.000 1.088 131 I CA -0.970 60.222 61.300 -0.179 0.000 1.047 131 I CB 2.508 40.317 38.000 -0.319 0.000 1.237 131 I HN -0.181 nan 8.210 nan 0.000 0.421 132 D N 8.337 128.827 120.400 0.149 0.000 2.441 132 D HA 0.353 4.995 4.640 0.003 0.000 0.231 132 D C -1.972 174.425 176.300 0.162 0.000 1.073 132 D CA -2.284 51.805 54.000 0.148 0.000 0.850 132 D CB 2.212 43.105 40.800 0.155 0.000 1.062 132 D HN 0.107 nan 8.370 nan 0.000 0.524 133 P HA -0.086 nan 4.420 nan 0.000 0.220 133 P C 0.866 178.231 177.300 0.109 0.000 1.144 133 P CA 0.937 64.113 63.100 0.126 0.000 0.800 133 P CB 0.311 32.095 31.700 0.140 0.000 0.772 134 A N -1.592 121.284 122.820 0.094 0.000 2.067 134 A HA -0.077 4.245 4.320 0.003 0.000 0.217 134 A C 1.337 178.956 177.584 0.059 0.000 1.156 134 A CA 0.762 52.838 52.037 0.065 0.000 0.683 134 A CB -0.613 18.416 19.000 0.049 0.000 0.808 134 A HN 0.118 nan 8.150 nan 0.000 0.455 135 Q N 0.541 120.393 119.800 0.087 0.000 2.394 135 Q HA 0.241 4.583 4.340 0.003 0.000 0.248 135 Q C -2.420 173.608 176.000 0.047 0.000 0.992 135 Q CA -2.010 53.819 55.803 0.044 0.000 0.888 135 Q CB 0.319 29.074 28.738 0.029 0.000 1.257 135 Q HN 0.297 nan 8.270 nan 0.000 0.462 136 P HA 0.018 nan 4.420 nan 0.000 0.274 136 P C 0.718 178.016 177.300 -0.003 0.000 1.231 136 P CA -0.102 62.990 63.100 -0.013 0.000 0.790 136 P CB 0.818 32.489 31.700 -0.049 0.000 0.951 137 V N 2.125 122.059 119.914 0.032 0.000 2.324 137 V HA -0.258 3.864 4.120 0.003 0.000 0.250 137 V C 2.602 178.665 176.094 -0.052 0.000 1.060 137 V CA 3.042 65.364 62.300 0.036 0.000 1.042 137 V CB -2.045 29.788 31.823 0.016 0.000 0.650 137 V HN 0.734 nan 8.190 nan 0.000 0.450 138 T N -1.451 113.046 114.554 -0.095 0.000 3.025 138 T HA -0.203 4.149 4.350 0.003 0.000 0.270 138 T C 1.593 176.172 174.700 -0.201 0.000 1.126 138 T CA 1.430 63.443 62.100 -0.145 0.000 1.105 138 T CB -0.303 68.497 68.868 -0.113 0.000 0.884 138 T HN 0.525 nan 8.240 nan 0.000 0.522 139 E N 0.611 120.637 120.200 -0.290 0.000 2.208 139 E HA -0.068 4.284 4.350 0.003 0.000 0.193 139 E C 1.010 177.247 176.600 -0.605 0.000 0.988 139 E CA 1.093 57.200 56.400 -0.488 0.000 0.828 139 E CB -0.346 28.937 29.700 -0.695 0.000 0.763 139 E HN 0.777 nan 8.360 nan 0.000 0.478 140 Y N -1.539 118.686 120.300 -0.125 0.000 2.581 140 Y HA 0.329 4.880 4.550 0.003 0.000 0.271 140 Y C 0.404 176.168 175.900 -0.227 0.000 1.100 140 Y CA -0.088 57.928 58.100 -0.141 0.000 1.281 140 Y CB 1.097 39.483 38.460 -0.123 0.000 1.237 140 Y HN -0.181 nan 8.280 nan 0.000 0.514 141 V N 2.236 122.034 119.914 -0.192 0.000 2.313 141 V HA 0.225 4.347 4.120 0.003 0.000 0.262 141 V C -2.110 173.782 176.094 -0.337 0.000 1.011 141 V CA -1.339 60.702 62.300 -0.432 0.000 0.858 141 V CB 1.114 32.405 31.823 -0.886 0.000 1.104 141 V HN -0.009 nan 8.190 nan 0.000 0.456 142 P HA -0.130 nan 4.420 nan 0.000 0.218 142 P C 1.264 178.476 177.300 -0.148 0.000 1.148 142 P CA 1.058 64.061 63.100 -0.162 0.000 0.822 142 P CB 0.410 32.035 31.700 -0.124 0.000 0.784 143 E N -0.978 119.122 120.200 -0.166 0.000 2.401 143 E HA -0.069 4.283 4.350 0.003 0.000 0.199 143 E C 1.439 177.985 176.600 -0.091 0.000 1.023 143 E CA 0.551 56.898 56.400 -0.088 0.000 0.859 143 E CB -0.878 28.829 29.700 0.012 0.000 0.780 143 E HN 0.288 nan 8.360 nan 0.000 0.523 144 L N 0.117 121.223 121.223 -0.195 0.000 2.612 144 L HA 0.208 4.550 4.340 0.003 0.000 0.230 144 L C 0.669 177.509 176.870 -0.049 0.000 1.140 144 L CA -0.549 54.218 54.840 -0.121 0.000 0.896 144 L CB -0.168 41.768 42.059 -0.205 0.000 1.065 144 L HN 0.020 nan 8.230 nan 0.000 0.447 145 A N -0.294 122.489 122.820 -0.062 0.000 2.498 145 A HA 0.404 4.726 4.320 0.003 0.000 0.239 145 A C 1.447 179.014 177.584 -0.027 0.000 1.068 145 A CA 0.669 52.679 52.037 -0.045 0.000 0.766 145 A CB -0.018 18.951 19.000 -0.051 0.000 1.003 145 A HN 0.541 nan 8.150 nan 0.000 0.497 146 G N 0.642 109.425 108.800 -0.028 0.000 2.199 146 G HA2 -0.177 3.785 3.960 0.003 0.000 0.254 146 G HA3 -0.177 3.785 3.960 0.003 0.000 0.254 146 G C 0.591 175.476 174.900 -0.025 0.000 0.982 146 G CA 1.145 46.230 45.100 -0.025 0.000 0.632 146 G HN 2.177 nan 8.290 nan 0.000 0.529 147 S N -1.574 114.115 115.700 -0.019 0.000 2.767 147 S HA 0.687 5.158 4.470 0.003 0.000 0.300 147 S C 1.221 175.775 174.600 -0.075 0.000 1.123 147 S CA 0.294 58.479 58.200 -0.024 0.000 0.992 147 S CB 1.847 65.072 63.200 0.041 0.000 1.138 147 S HN 1.198 nan 8.310 nan 0.000 0.550 148 V N 0.375 120.191 119.914 -0.164 0.000 2.867 148 V HA -0.067 4.055 4.120 0.003 0.000 0.260 148 V C 0.753 176.602 176.094 -0.409 0.000 1.099 148 V CA 1.452 63.567 62.300 -0.308 0.000 1.122 148 V CB -1.192 30.372 31.823 -0.432 0.000 0.708 148 V HN 0.819 nan 8.190 nan 0.000 0.490 149 Y N -0.460 119.792 120.300 -0.081 0.000 2.470 149 Y HA 0.294 4.846 4.550 0.002 0.000 0.284 149 Y C 0.822 176.671 175.900 -0.085 0.000 1.188 149 Y CA -0.349 57.700 58.100 -0.085 0.000 1.269 149 Y CB 0.013 38.415 38.460 -0.097 0.000 1.094 149 Y HN 0.240 nan 8.280 nan 0.000 0.518 150 D N 0.008 120.407 120.400 -0.001 0.000 2.428 150 D HA 0.401 5.043 4.640 0.003 0.000 0.221 150 D C 0.967 177.246 176.300 -0.036 0.000 1.123 150 D CA 0.838 54.825 54.000 -0.022 0.000 0.869 150 D CB 0.538 41.318 40.800 -0.034 0.000 1.032 150 D HN 0.454 nan 8.370 nan 0.000 0.506 151 G N 4.708 113.492 108.800 -0.027 0.000 3.131 151 G HA2 -0.180 3.782 3.960 0.003 0.000 0.198 151 G HA3 -0.180 3.782 3.960 0.003 0.000 0.198 151 G C -1.952 172.938 174.900 -0.017 0.000 1.435 151 G CA -0.508 44.574 45.100 -0.029 0.000 1.016 151 G HN 0.534 nan 8.290 nan 0.000 0.499 152 P HA 0.429 nan 4.420 nan 0.000 0.269 152 P C 0.370 177.690 177.300 0.034 0.000 1.217 152 P CA 0.692 63.797 63.100 0.008 0.000 0.783 152 P CB 1.033 32.736 31.700 0.005 0.000 0.898 153 S N -0.060 115.665 115.700 0.040 0.000 2.693 153 S HA 0.189 4.661 4.470 0.003 0.000 0.276 153 S C 1.172 175.820 174.600 0.081 0.000 1.192 153 S CA -0.695 57.539 58.200 0.056 0.000 0.994 153 S CB 0.536 63.766 63.200 0.050 0.000 1.012 153 S HN 0.136 nan 8.310 nan 0.000 0.550 154 V N 1.071 121.046 119.914 0.102 0.000 2.490 154 V HA -0.110 4.012 4.120 0.003 0.000 0.250 154 V C 2.302 178.453 176.094 0.096 0.000 1.061 154 V CA 1.683 64.043 62.300 0.101 0.000 1.064 154 V CB -1.067 30.824 31.823 0.115 0.000 0.670 154 V HN 0.815 nan 8.190 nan 0.000 0.461 155 L N 0.094 121.373 121.223 0.095 0.000 2.093 155 L HA -0.174 4.167 4.340 0.003 0.000 0.208 155 L C 2.388 179.307 176.870 0.081 0.000 1.085 155 L CA 1.857 56.751 54.840 0.090 0.000 0.755 155 L CB -0.708 41.395 42.059 0.073 0.000 0.904 155 L HN 0.343 nan 8.230 nan 0.000 0.435 156 Q N -1.447 118.395 119.800 0.070 0.000 2.224 156 Q HA -0.131 4.211 4.340 0.003 0.000 0.203 156 Q C 2.112 178.153 176.000 0.068 0.000 0.970 156 Q CA 1.430 57.269 55.803 0.060 0.000 0.865 156 Q CB -0.045 28.716 28.738 0.039 0.000 0.922 156 Q HN 0.465 nan 8.270 nan 0.000 0.445 157 V N 0.638 120.604 119.914 0.086 0.000 2.346 157 V HA -0.214 3.908 4.120 0.003 0.000 0.244 157 V C 2.102 178.250 176.094 0.089 0.000 1.037 157 V CA 1.245 63.599 62.300 0.091 0.000 1.029 157 V CB -0.381 31.491 31.823 0.083 0.000 0.663 157 V HN 0.326 nan 8.190 nan 0.000 0.454 158 L N 0.051 121.340 121.223 0.110 0.000 2.079 158 L HA -0.208 4.133 4.340 0.003 0.000 0.210 158 L C 1.893 178.884 176.870 0.201 0.000 1.081 158 L CA 1.582 56.511 54.840 0.149 0.000 0.752 158 L CB -0.465 41.691 42.059 0.162 0.000 0.896 158 L HN 0.363 nan 8.230 nan 0.000 0.433 159 D N -1.040 119.467 120.400 0.178 0.000 2.339 159 D HA 0.078 4.719 4.640 0.003 0.000 0.217 159 D C 0.806 177.256 176.300 0.249 0.000 1.050 159 D CA 0.171 54.328 54.000 0.261 0.000 0.856 159 D CB 0.308 41.203 40.800 0.158 0.000 0.922 159 D HN 0.142 nan 8.370 nan 0.000 0.518 160 M N 0.233 119.891 119.600 0.097 0.000 2.253 160 M HA -0.270 4.212 4.480 0.003 0.000 0.195 160 M C -0.567 175.665 176.300 -0.113 0.000 0.512 160 M CA 0.668 55.906 55.300 -0.104 0.000 0.442 160 M CB -1.777 30.603 32.600 -0.368 0.000 1.189 160 M HN 0.099 nan 8.290 nan 0.000 0.923 161 Q N 0.641 120.429 119.800 -0.021 0.000 2.553 161 Q HA 0.568 4.909 4.340 0.003 0.000 0.395 161 Q C -0.489 175.480 176.000 -0.052 0.000 0.971 161 Q CA -0.007 55.790 55.803 -0.010 0.000 1.090 161 Q CB 0.769 29.538 28.738 0.051 0.000 1.328 161 Q HN 0.593 nan 8.270 nan 0.000 0.413 162 I N 0.004 120.506 120.570 -0.113 0.000 2.466 162 I HA 0.221 4.393 4.170 0.003 0.000 0.289 162 I C -0.134 175.880 176.117 -0.171 0.000 1.026 162 I CA -0.823 60.394 61.300 -0.138 0.000 1.078 162 I CB 2.207 40.102 38.000 -0.173 0.000 1.249 162 I HN 0.006 nan 8.210 nan 0.000 0.429 163 S N 7.067 122.683 115.700 -0.140 0.000 2.481 163 S HA 0.587 5.058 4.470 0.003 0.000 0.276 163 S C -0.523 173.985 174.600 -0.152 0.000 1.247 163 S CA -0.102 58.023 58.200 -0.125 0.000 1.053 163 S CB -0.102 63.048 63.200 -0.084 0.000 0.925 163 S HN 0.401 nan 8.310 nan 0.000 0.491 164 I N 3.468 123.955 120.570 -0.140 0.000 2.582 164 I HA 0.272 4.443 4.170 0.003 0.000 0.292 164 I C -0.726 175.374 176.117 -0.029 0.000 1.066 164 I CA -0.909 60.315 61.300 -0.127 0.000 1.053 164 I CB 2.087 39.981 38.000 -0.177 0.000 1.241 164 I HN 0.456 nan 8.210 nan 0.000 0.421 165 D N 5.229 125.621 120.400 -0.013 0.000 2.435 165 D HA 0.027 4.669 4.640 0.003 0.000 0.230 165 D C -1.195 175.167 176.300 0.103 0.000 1.215 165 D CA 0.407 54.423 54.000 0.027 0.000 0.947 165 D CB -0.031 40.766 40.800 -0.004 0.000 1.048 165 D HN 0.358 nan 8.370 nan 0.000 0.512 166 Y N 3.753 124.038 120.300 -0.024 0.000 2.662 166 Y HA 0.223 4.775 4.550 0.003 0.000 0.358 166 Y C 0.071 175.995 175.900 0.040 0.000 1.041 166 Y CA -1.021 57.087 58.100 0.013 0.000 1.184 166 Y CB -0.011 38.448 38.460 -0.002 0.000 1.114 166 Y HN 0.289 nan 8.280 nan 0.000 0.650 167 N N 3.797 122.486 118.700 -0.017 0.000 2.315 167 N HA -0.094 4.647 4.740 0.003 0.000 0.270 167 N C -0.141 175.357 175.510 -0.020 0.000 1.329 167 N CA 0.596 53.642 53.050 -0.005 0.000 0.860 167 N CB 0.530 39.002 38.487 -0.023 0.000 1.095 167 N HN 0.808 nan 8.380 nan 0.000 0.487 176 E N 1.306 121.388 120.200 -0.197 0.000 2.153 176 E HA -0.030 4.322 4.350 0.003 0.000 0.194 176 E C 1.911 178.276 176.600 -0.391 0.000 0.988 176 E CA 1.554 57.779 56.400 -0.290 0.000 0.811 176 E CB -0.304 29.006 29.700 -0.649 0.000 0.746 176 E HN 0.537 nan 8.360 nan 0.000 0.466 177 V N 0.886 120.547 119.914 -0.421 0.000 2.295 177 V HA -0.303 3.819 4.120 0.003 0.000 0.246 177 V C 2.180 178.269 176.094 -0.008 0.000 1.049 177 V CA 1.977 64.217 62.300 -0.100 0.000 1.024 177 V CB -0.505 31.350 31.823 0.053 0.000 0.648 177 V HN 0.304 nan 8.190 nan 0.000 0.447 178 Q N -0.593 119.194 119.800 -0.023 0.000 2.172 178 Q HA -0.128 4.214 4.340 0.003 0.000 0.200 178 Q C 2.353 178.322 176.000 -0.052 0.000 0.964 178 Q CA 1.728 57.529 55.803 -0.004 0.000 0.855 178 Q CB -0.273 28.475 28.738 0.015 0.000 0.918 178 Q HN 0.630 nan 8.270 nan 0.000 0.444 179 T N -0.153 114.351 114.554 -0.083 0.000 2.788 179 T HA -0.185 4.167 4.350 0.003 0.000 0.268 179 T C 1.532 175.994 174.700 -0.397 0.000 1.044 179 T CA 1.248 63.275 62.100 -0.122 0.000 1.139 179 T CB -0.296 68.587 68.868 0.025 0.000 0.867 179 T HN 0.468 nan 8.240 nan 0.000 0.454 180 H N 0.692 119.313 119.070 -0.748 0.000 2.321 180 H HA -0.118 4.440 4.556 0.003 0.000 0.300 180 H C 1.891 176.967 175.328 -0.420 0.000 1.087 180 H CA 1.182 56.602 56.048 -1.046 0.000 1.319 180 H CB 0.162 29.626 29.762 -0.496 0.000 1.379 180 H HN 0.188 nan 8.280 nan 0.000 0.501 181 D N 0.089 120.394 120.400 -0.158 0.000 2.097 181 D HA -0.123 4.519 4.640 0.003 0.000 0.195 181 D C 2.381 178.613 176.300 -0.113 0.000 0.989 181 D CA 0.973 54.880 54.000 -0.155 0.000 0.827 181 D CB -0.170 40.638 40.800 0.014 0.000 0.966 181 D HN 0.390 nan 8.370 nan 0.000 0.456 182 R N 0.334 120.785 120.500 -0.083 0.000 2.096 182 R HA -0.003 4.338 4.340 0.003 0.000 0.235 182 R C 2.320 178.583 176.300 -0.061 0.000 1.127 182 R CA 1.040 57.110 56.100 -0.051 0.000 0.968 182 R CB -0.252 30.030 30.300 -0.030 0.000 0.861 182 R HN 0.052 nan 8.270 nan 0.000 0.440 183 S N 0.595 116.234 115.700 -0.102 0.000 2.423 183 S HA -0.058 4.414 4.470 0.003 0.000 0.231 183 S C 1.810 176.385 174.600 -0.043 0.000 1.014 183 S CA 1.134 59.298 58.200 -0.059 0.000 0.965 183 S CB 0.152 63.306 63.200 -0.077 0.000 0.785 183 S HN 0.450 nan 8.310 nan 0.000 0.495 184 A N 0.024 122.791 122.820 -0.088 0.000 2.220 184 A HA 0.552 4.874 4.320 0.003 0.000 0.211 184 A C 1.608 179.116 177.584 -0.127 0.000 1.176 184 A CA 0.735 52.695 52.037 -0.128 0.000 0.834 184 A CB -0.319 18.489 19.000 -0.321 0.000 0.868 184 A HN 0.810 nan 8.150 nan 0.000 0.488 185 G N -2.938 105.819 108.800 -0.071 0.000 2.159 185 G HA2 -0.250 3.712 3.960 0.003 0.000 0.227 185 G HA3 -0.250 3.712 3.960 0.003 0.000 0.227 185 G C 0.435 175.359 174.900 0.041 0.000 0.986 185 G CA 0.356 45.449 45.100 -0.013 0.000 0.651 185 G HN 0.383 nan 8.290 nan 0.000 0.523 186 W N 0.854 121.960 121.300 -0.323 0.000 2.770 186 W HA 0.451 5.113 4.660 0.003 0.000 0.256 186 W C 1.592 178.002 176.519 -0.181 0.000 1.291 186 W CA 0.613 57.772 57.345 -0.309 0.000 1.396 186 W CB 0.192 29.387 29.460 -0.441 0.000 1.114 186 W HN 0.228 nan 8.180 nan 0.000 0.637 187 R N -1.540 118.993 120.500 0.055 0.000 2.799 187 R HA 0.336 4.678 4.340 0.003 0.000 0.270 187 R C -0.328 175.974 176.300 0.004 0.000 1.010 187 R CA -0.799 55.312 56.100 0.019 0.000 0.916 187 R CB 1.335 31.655 30.300 0.034 0.000 1.228 187 R HN -0.407 nan 8.270 nan 0.000 0.469 188 T N 2.422 116.977 114.554 0.002 0.000 2.902 188 T HA 0.089 4.441 4.350 0.003 0.000 0.301 188 T C 0.400 175.108 174.700 0.013 0.000 1.012 188 T CA 0.132 62.236 62.100 0.006 0.000 1.151 188 T CB 0.203 69.076 68.868 0.008 0.000 0.946 188 T HN 0.203 nan 8.240 nan 0.000 0.542 189 R N 2.330 122.840 120.500 0.017 0.000 2.694 189 R HA 0.332 4.674 4.340 0.003 0.000 0.268 189 R C 0.487 176.810 176.300 0.039 0.000 1.061 189 R CA -0.079 56.035 56.100 0.024 0.000 1.133 189 R CB 0.579 30.896 30.300 0.028 0.000 1.020 189 R HN 0.514 nan 8.270 nan 0.000 0.475 190 R N 0.450 120.976 120.500 0.043 0.000 2.778 190 R HA 0.163 4.505 4.340 0.003 0.000 0.277 190 R C -0.618 175.737 176.300 0.092 0.000 0.977 190 R CA -1.088 55.052 56.100 0.066 0.000 0.950 190 R CB 1.246 31.578 30.300 0.052 0.000 1.165 190 R HN 0.528 nan 8.270 nan 0.000 0.474 191 H N 0.123 119.205 119.070 0.020 0.000 3.034 191 H HA 0.100 4.657 4.556 0.002 0.000 0.324 191 H C 1.197 176.540 175.328 0.026 0.000 1.015 191 H CA 2.111 58.173 56.048 0.022 0.000 1.429 191 H CB 0.466 30.239 29.762 0.019 0.000 1.429 191 H HN 0.816 nan 8.280 nan 0.000 0.585 192 G N 3.847 112.391 108.800 -0.426 0.000 2.234 192 G HA2 -0.266 3.696 3.960 0.003 0.000 0.235 192 G HA3 -0.266 3.696 3.960 0.003 0.000 0.235 192 G C 0.146 174.987 174.900 -0.100 0.000 0.997 192 G CA 0.102 45.032 45.100 -0.282 0.000 0.623 192 G HN 0.699 nan 8.290 nan 0.000 0.514 193 D N 2.297 122.670 120.400 -0.045 0.000 2.419 193 D HA 0.419 5.060 4.640 0.003 0.000 0.236 193 D C -1.730 174.583 176.300 0.022 0.000 1.165 193 D CA -0.538 53.468 54.000 0.009 0.000 0.882 193 D CB 0.409 41.219 40.800 0.017 0.000 1.201 193 D HN 0.170 nan 8.370 nan 0.000 0.443 194 P HA 0.059 nan 4.420 nan 0.000 0.267 194 P C -0.028 177.304 177.300 0.052 0.000 1.200 194 P CA -0.112 63.038 63.100 0.083 0.000 0.772 194 P CB 0.616 32.423 31.700 0.177 0.000 0.855 195 A N 2.269 125.114 122.820 0.040 0.000 1.969 195 A HA -0.045 4.276 4.320 0.003 0.000 0.218 195 A C 0.546 178.139 177.584 0.015 0.000 1.169 195 A CA 1.842 53.895 52.037 0.026 0.000 0.635 195 A CB -0.843 18.172 19.000 0.026 0.000 0.810 195 A HN 0.739 nan 8.150 nan 0.000 0.445 196 D N -5.712 114.695 120.400 0.011 0.000 2.759 196 D HA 0.340 4.982 4.640 0.003 0.000 0.321 196 D C 0.414 176.684 176.300 -0.049 0.000 1.267 196 D CA 0.120 54.094 54.000 -0.042 0.000 0.933 196 D CB -0.090 40.655 40.800 -0.092 0.000 1.431 196 D HN -0.199 nan 8.370 nan 0.000 0.504 197 T N -1.055 113.403 114.554 -0.160 0.000 2.777 197 T HA -0.113 4.239 4.350 0.003 0.000 0.266 197 T C 1.325 175.892 174.700 -0.221 0.000 1.040 197 T CA 1.406 63.452 62.100 -0.090 0.000 1.141 197 T CB -0.597 68.272 68.868 0.003 0.000 0.868 197 T HN 0.361 nan 8.240 nan 0.000 0.444 198 Y N 1.599 121.590 120.300 -0.514 0.000 2.128 198 Y HA -0.112 4.439 4.550 0.002 0.000 0.284 198 Y C 2.613 178.355 175.900 -0.263 0.000 1.154 198 Y CA 0.904 58.517 58.100 -0.812 0.000 1.149 198 Y CB -0.664 37.063 38.460 -1.222 0.000 0.976 198 Y HN 0.287 nan 8.280 nan 0.000 0.505 199 E N -0.288 119.936 120.200 0.039 0.000 2.058 199 E HA -0.257 4.094 4.350 0.003 0.000 0.194 199 E C 2.092 178.765 176.600 0.122 0.000 0.997 199 E CA 1.304 57.762 56.400 0.097 0.000 0.801 199 E CB -0.408 29.341 29.700 0.082 0.000 0.746 199 E HN 0.405 nan 8.360 nan 0.000 0.450 200 F N 1.433 121.385 119.950 0.003 0.000 2.095 200 F HA -0.215 4.313 4.527 0.002 0.000 0.298 200 F C 1.857 177.681 175.800 0.039 0.000 1.104 200 F CA 1.524 59.531 58.000 0.012 0.000 1.232 200 F CB -0.373 38.624 39.000 -0.004 0.000 0.987 200 F HN 0.004 nan 8.300 nan 0.000 0.475 201 L N 0.130 121.293 121.223 -0.100 0.000 2.042 201 L HA -0.250 4.091 4.340 0.003 0.000 0.210 201 L C 2.576 179.438 176.870 -0.014 0.000 1.076 201 L CA 1.961 56.734 54.840 -0.111 0.000 0.749 201 L CB -1.526 40.625 42.059 0.153 0.000 0.893 201 L HN 0.382 nan 8.230 nan 0.000 0.432 202 T N -4.322 110.285 114.554 0.089 0.000 3.051 202 T HA -0.131 4.220 4.350 0.003 0.000 0.269 202 T C 1.650 176.348 174.700 -0.003 0.000 1.127 202 T CA 1.296 63.451 62.100 0.092 0.000 1.107 202 T CB -0.641 68.312 68.868 0.141 0.000 0.898 202 T HN 0.499 nan 8.240 nan 0.000 0.517 203 T N -0.327 114.169 114.554 -0.095 0.000 3.100 203 T HA 0.347 4.699 4.350 0.003 0.000 0.253 203 T C 0.674 175.286 174.700 -0.147 0.000 1.118 203 T CA -0.430 61.605 62.100 -0.109 0.000 1.058 203 T CB -0.578 68.227 68.868 -0.106 0.000 0.953 203 T HN 0.399 nan 8.240 nan 0.000 0.515 204 L N 2.161 123.271 121.223 -0.188 0.000 2.426 204 L HA 0.472 4.814 4.340 0.003 0.000 0.271 204 L C 0.659 177.457 176.870 -0.119 0.000 1.169 204 L CA -0.518 54.227 54.840 -0.159 0.000 0.836 204 L CB 0.406 42.379 42.059 -0.143 0.000 1.112 204 L HN 0.119 nan 8.230 nan 0.000 0.465 205 R N 1.627 122.061 120.500 -0.110 0.000 2.867 205 R HA 0.836 5.178 4.340 0.003 0.000 0.268 205 R C -0.404 175.828 176.300 -0.114 0.000 1.014 205 R CA -0.847 55.189 56.100 -0.106 0.000 0.946 205 R CB 2.062 32.320 30.300 -0.069 0.000 1.208 205 R HN 0.783 nan 8.270 nan 0.000 0.477 206 G N -0.434 108.299 108.800 -0.113 0.000 2.608 206 G HA2 0.234 4.196 3.960 0.003 0.000 0.291 206 G HA3 0.234 4.196 3.960 0.003 0.000 0.291 206 G C -0.569 174.282 174.900 -0.082 0.000 1.425 206 G CA -0.563 44.474 45.100 -0.104 0.000 0.787 206 G HN 0.503 nan 8.290 nan 0.000 0.484 207 D N -1.568 118.792 120.400 -0.067 0.000 2.363 207 D HA 0.280 4.921 4.640 0.003 0.000 0.226 207 D C 1.705 177.972 176.300 -0.055 0.000 1.020 207 D CA 1.196 55.165 54.000 -0.051 0.000 0.892 207 D CB 0.115 40.892 40.800 -0.037 0.000 0.900 207 D HN 1.699 nan 8.370 nan 0.000 0.531 208 G N -0.164 108.592 108.800 -0.072 0.000 2.213 208 G HA2 -0.276 3.685 3.960 0.003 0.000 0.236 208 G HA3 -0.276 3.685 3.960 0.003 0.000 0.236 208 G C 0.431 175.295 174.900 -0.060 0.000 0.991 208 G CA 0.281 45.339 45.100 -0.069 0.000 0.629 208 G HN 0.857 nan 8.290 nan 0.000 0.517 209 S N 0.446 116.113 115.700 -0.055 0.000 2.592 209 S HA 0.724 5.196 4.470 0.003 0.000 0.271 209 S C 0.271 174.840 174.600 -0.051 0.000 1.326 209 S CA 0.994 59.169 58.200 -0.043 0.000 1.024 209 S CB 1.897 65.078 63.200 -0.032 0.000 0.921 209 S HN 1.751 nan 8.310 nan 0.000 0.527 210 T N -2.711 111.822 114.554 -0.035 0.000 2.812 210 T HA 0.799 5.151 4.350 0.003 0.000 0.294 210 T C 0.800 175.495 174.700 -0.009 0.000 1.159 210 T CA -0.251 61.831 62.100 -0.031 0.000 1.008 210 T CB 1.014 69.866 68.868 -0.028 0.000 1.289 210 T HN 1.928 nan 8.240 nan 0.000 0.514 211 G N 0.123 108.926 108.800 0.004 0.000 2.279 211 G HA2 -0.186 3.775 3.960 0.003 0.000 0.223 211 G HA3 -0.186 3.775 3.960 0.003 0.000 0.223 211 G C -0.070 174.858 174.900 0.048 0.000 1.015 211 G CA 0.269 45.384 45.100 0.026 0.000 0.621 211 G HN 1.086 nan 8.290 nan 0.000 0.506 212 E N 0.122 120.345 120.200 0.038 0.000 2.191 212 E HA 0.586 4.937 4.350 0.003 0.000 0.278 212 E C -0.470 176.177 176.600 0.077 0.000 0.972 212 E CA -1.177 55.265 56.400 0.071 0.000 0.804 212 E CB 0.718 30.448 29.700 0.050 0.000 1.110 212 E HN 0.194 nan 8.360 nan 0.000 0.394 213 F N 3.658 123.593 119.950 -0.024 0.000 2.578 213 F HA 0.077 4.606 4.527 0.003 0.000 0.376 213 F C -0.274 175.484 175.800 -0.070 0.000 1.085 213 F CA 0.539 58.493 58.000 -0.077 0.000 1.260 213 F CB 0.573 39.523 39.000 -0.084 0.000 1.095 213 F HN 0.447 nan 8.300 nan 0.000 0.573 214 Q N 6.598 125.848 119.800 -0.917 0.000 2.483 214 Q HA 0.124 4.466 4.340 0.003 0.000 0.245 214 Q C -1.853 173.563 176.000 -0.973 0.000 0.902 214 Q CA -0.879 54.484 55.803 -0.733 0.000 0.767 214 Q CB 0.864 29.390 28.738 -0.354 0.000 1.341 214 Q HN 0.755 nan 8.270 nan 0.000 0.453 215 Y N 3.098 122.695 120.300 -1.171 0.000 2.650 215 Y HA 0.216 4.768 4.550 0.003 0.000 0.331 215 Y C -0.868 174.773 175.900 -0.432 0.000 1.165 215 Y CA 0.238 57.879 58.100 -0.766 0.000 1.473 215 Y CB 0.558 38.862 38.460 -0.260 0.000 1.224 215 Y HN 0.662 nan 8.280 nan 0.000 0.533 216 C N 5.980 124.766 119.300 -0.857 0.000 2.599 216 C HA 0.318 4.780 4.460 0.003 0.000 0.354 216 C C 1.118 175.653 174.990 -0.758 0.000 1.092 216 C CA -0.382 58.155 59.018 -0.802 0.000 1.280 216 C CB 0.195 27.526 27.740 -0.680 0.000 1.829 216 C HN 0.992 nan 8.230 nan 0.000 0.454 217 S N 2.802 118.099 115.700 -0.671 0.000 2.440 217 S HA -0.126 4.346 4.470 0.003 0.000 0.238 217 S C 2.005 176.486 174.600 -0.198 0.000 1.010 217 S CA 1.528 59.494 58.200 -0.390 0.000 0.972 217 S CB -0.017 63.059 63.200 -0.208 0.000 0.774 217 S HN 1.048 nan 8.310 nan 0.000 0.501 218 A N 2.638 125.309 122.820 -0.248 0.000 1.972 218 A HA -0.165 4.156 4.320 0.003 0.000 0.219 218 A C 1.944 179.459 177.584 -0.113 0.000 1.169 218 A CA 1.377 53.337 52.037 -0.129 0.000 0.635 218 A CB -0.555 18.386 19.000 -0.097 0.000 0.810 218 A HN 0.446 nan 8.150 nan 0.000 0.446 219 N N 0.011 118.630 118.700 -0.134 0.000 2.104 219 N HA -0.124 4.617 4.740 0.003 0.000 0.190 219 N C 1.706 177.142 175.510 -0.123 0.000 1.024 219 N CA 2.047 55.044 53.050 -0.089 0.000 0.853 219 N CB -0.818 37.615 38.487 -0.090 0.000 1.008 219 N HN 0.527 nan 8.380 nan 0.000 0.424 220 T N 1.204 115.673 114.554 -0.143 0.000 2.821 220 T HA -0.081 4.271 4.350 0.003 0.000 0.267 220 T C 1.105 175.713 174.700 -0.154 0.000 1.046 220 T CA 1.109 63.125 62.100 -0.140 0.000 1.139 220 T CB -0.221 68.543 68.868 -0.173 0.000 0.871 220 T HN 0.165 nan 8.240 nan 0.000 0.454 221 D N 0.756 121.083 120.400 -0.121 0.000 2.178 221 D HA -0.018 4.624 4.640 0.003 0.000 0.202 221 D C 2.159 178.524 176.300 0.108 0.000 0.974 221 D CA 0.376 54.376 54.000 0.001 0.000 0.841 221 D CB -0.416 40.454 40.800 0.117 0.000 0.953 221 D HN 0.195 nan 8.370 nan 0.000 0.478 222 V N 0.768 120.659 119.914 -0.038 0.000 2.427 222 V HA -0.176 3.946 4.120 0.003 0.000 0.248 222 V C 2.510 178.597 176.094 -0.012 0.000 1.051 222 V CA 0.978 63.230 62.300 -0.079 0.000 1.048 222 V CB -0.330 31.174 31.823 -0.531 0.000 0.666 222 V HN 0.227 nan 8.190 nan 0.000 0.456 223 L N 0.041 121.234 121.223 -0.050 0.000 2.046 223 L HA -0.155 4.186 4.340 0.003 0.000 0.208 223 L C 2.719 179.585 176.870 -0.005 0.000 1.077 223 L CA 1.596 56.414 54.840 -0.036 0.000 0.747 223 L CB -0.776 41.258 42.059 -0.041 0.000 0.896 223 L HN 0.368 nan 8.230 nan 0.000 0.432 224 A N -0.749 122.039 122.820 -0.053 0.000 1.930 224 A HA -0.252 4.070 4.320 0.003 0.000 0.217 224 A C 2.065 179.838 177.584 0.314 0.000 1.175 224 A CA 1.225 53.190 52.037 -0.120 0.000 0.627 224 A CB -0.874 17.739 19.000 -0.645 0.000 0.815 224 A HN 0.626 nan 8.150 nan 0.000 0.443 225 W N 0.841 122.243 121.300 0.170 0.000 2.358 225 W HA -0.123 4.539 4.660 0.002 0.000 0.303 225 W C 1.827 178.401 176.519 0.092 0.000 1.208 225 W CA 1.306 58.753 57.345 0.170 0.000 1.274 225 W CB -0.754 28.748 29.460 0.070 0.000 1.138 225 W HN 0.337 nan 8.180 nan 0.000 0.515 226 I N -0.176 120.511 120.570 0.194 0.000 2.226 226 I HA -0.333 3.839 4.170 0.003 0.000 0.245 226 I C 2.287 178.414 176.117 0.017 0.000 1.100 226 I CA 1.334 62.637 61.300 0.005 0.000 1.374 226 I CB -0.950 36.980 38.000 -0.116 0.000 1.057 226 I HN -0.298 nan 8.210 nan 0.000 0.413 227 V N 0.790 120.745 119.914 0.069 0.000 2.332 227 V HA -0.295 3.826 4.120 0.003 0.000 0.248 227 V C 2.368 178.551 176.094 0.149 0.000 1.055 227 V CA 1.987 64.327 62.300 0.067 0.000 1.038 227 V CB -0.650 31.270 31.823 0.161 0.000 0.651 227 V HN 0.460 nan 8.190 nan 0.000 0.450 228 E N -0.476 119.889 120.200 0.275 0.000 2.077 228 E HA -0.190 4.162 4.350 0.003 0.000 0.193 228 E C 2.502 179.230 176.600 0.214 0.000 0.989 228 E CA 0.817 57.391 56.400 0.290 0.000 0.800 228 E CB -0.179 29.764 29.700 0.404 0.000 0.746 228 E HN 0.375 nan 8.360 nan 0.000 0.452 229 R N 0.615 121.243 120.500 0.214 0.000 2.115 229 R HA -0.096 4.245 4.340 0.003 0.000 0.230 229 R C 2.509 178.866 176.300 0.095 0.000 1.111 229 R CA 1.188 57.372 56.100 0.140 0.000 0.976 229 R CB -0.707 29.658 30.300 0.109 0.000 0.870 229 R HN 0.281 nan 8.270 nan 0.000 0.445 230 V N -1.629 118.321 119.914 0.060 0.000 2.951 230 V HA 0.002 4.124 4.120 0.003 0.000 0.255 230 V C 1.921 178.042 176.094 0.044 0.000 1.088 230 V CA 1.792 64.110 62.300 0.031 0.000 1.109 230 V CB -0.433 31.339 31.823 -0.084 0.000 0.724 230 V HN 0.299 nan 8.190 nan 0.000 0.471 231 T N -3.928 110.668 114.554 0.069 0.000 2.990 231 T HA 0.427 4.779 4.350 0.003 0.000 0.249 231 T C 1.798 176.564 174.700 0.110 0.000 1.039 231 T CA 1.026 63.190 62.100 0.106 0.000 1.036 231 T CB 0.437 69.402 68.868 0.161 0.000 0.994 231 T HN 1.536 nan 8.240 nan 0.000 0.489 232 G N 1.512 110.376 108.800 0.108 0.000 2.159 232 G HA2 -0.196 3.766 3.960 0.003 0.000 0.256 232 G HA3 -0.196 3.766 3.960 0.003 0.000 0.256 232 G C -0.104 174.858 174.900 0.104 0.000 0.977 232 G CA 0.357 45.512 45.100 0.093 0.000 0.652 232 G HN 0.651 nan 8.290 nan 0.000 0.531 233 L N 0.181 121.485 121.223 0.135 0.000 2.334 233 L HA 0.581 4.923 4.340 0.003 0.000 0.275 233 L C 1.247 178.217 176.870 0.168 0.000 1.036 233 L CA -1.228 53.693 54.840 0.135 0.000 0.807 233 L CB 1.077 43.226 42.059 0.150 0.000 1.231 233 L HN 0.070 nan 8.230 nan 0.000 0.438 234 R N 0.377 120.962 120.500 0.141 0.000 2.679 234 R HA -0.065 4.277 4.340 0.003 0.000 0.268 234 R C 0.583 177.003 176.300 0.201 0.000 1.044 234 R CA -0.073 56.136 56.100 0.183 0.000 1.105 234 R CB 0.357 30.728 30.300 0.118 0.000 0.989 234 R HN 0.501 nan 8.270 nan 0.000 0.447 235 Y N 2.974 123.367 120.300 0.154 0.000 2.193 235 Y HA -0.261 4.291 4.550 0.003 0.000 0.285 235 Y C 1.768 177.691 175.900 0.040 0.000 1.166 235 Y CA 1.775 59.927 58.100 0.087 0.000 1.181 235 Y CB -0.133 38.319 38.460 -0.013 0.000 0.976 235 Y HN 0.389 nan 8.280 nan 0.000 0.520 236 V N 0.474 120.332 119.914 -0.093 0.000 2.332 236 V HA -0.338 3.784 4.120 0.003 0.000 0.248 236 V C 2.401 178.413 176.094 -0.136 0.000 1.055 236 V CA 2.401 64.607 62.300 -0.156 0.000 1.038 236 V CB -0.675 31.137 31.823 -0.019 0.000 0.651 236 V HN 0.483 nan 8.190 nan 0.000 0.450 237 E N -0.163 120.013 120.200 -0.039 0.000 2.107 237 E HA -0.141 4.211 4.350 0.003 0.000 0.191 237 E C 2.265 178.867 176.600 0.002 0.000 0.982 237 E CA 1.022 57.423 56.400 0.001 0.000 0.809 237 E CB -0.184 29.543 29.700 0.044 0.000 0.756 237 E HN 0.565 nan 8.360 nan 0.000 0.459 238 A N 1.117 123.947 122.820 0.017 0.000 1.933 238 A HA -0.170 4.152 4.320 0.003 0.000 0.218 238 A C 2.113 179.741 177.584 0.075 0.000 1.175 238 A CA 1.155 53.283 52.037 0.152 0.000 0.628 238 A CB -0.610 18.498 19.000 0.181 0.000 0.814 238 A HN 0.376 nan 8.150 nan 0.000 0.444 239 L N -0.204 120.879 121.223 -0.234 0.000 2.131 239 L HA -0.094 4.248 4.340 0.003 0.000 0.210 239 L C 2.568 179.452 176.870 0.022 0.000 1.092 239 L CA 2.471 57.188 54.840 -0.206 0.000 0.759 239 L CB -0.607 41.158 42.059 -0.490 0.000 0.903 239 L HN 0.382 nan 8.230 nan 0.000 0.435 240 S N -1.912 113.798 115.700 0.017 0.000 2.348 240 S HA -0.154 4.318 4.470 0.003 0.000 0.219 240 S C 1.915 176.559 174.600 0.073 0.000 1.033 240 S CA 1.564 59.830 58.200 0.110 0.000 0.974 240 S CB -0.474 62.769 63.200 0.071 0.000 0.868 240 S HN 0.583 nan 8.310 nan 0.000 0.459 241 T N 0.618 115.168 114.554 -0.008 0.000 2.720 241 T HA -0.065 4.286 4.350 0.003 0.000 0.268 241 T C 1.268 175.818 174.700 -0.249 0.000 1.037 241 T CA 1.742 63.748 62.100 -0.156 0.000 1.144 241 T CB -0.467 68.234 68.868 -0.278 0.000 0.864 241 T HN 0.558 nan 8.240 nan 0.000 0.444 242 Y N -0.535 119.771 120.300 0.010 0.000 2.517 242 Y HA 0.358 4.910 4.550 0.003 0.000 0.281 242 Y C 1.587 177.497 175.900 0.017 0.000 1.125 242 Y CA -0.032 58.069 58.100 0.002 0.000 1.283 242 Y CB 0.225 38.676 38.460 -0.014 0.000 1.042 242 Y HN 0.114 nan 8.280 nan 0.000 0.547 243 L N -2.804 118.520 121.223 0.169 0.000 3.099 243 L HA 0.121 4.463 4.340 0.003 0.000 0.165 243 L C 1.718 178.673 176.870 0.141 0.000 1.151 243 L CA 0.418 55.353 54.840 0.158 0.000 0.878 243 L CB -0.946 41.241 42.059 0.213 0.000 1.615 243 L HN 0.165 nan 8.230 nan 0.000 0.545 244 W N 1.419 122.728 121.300 0.015 0.000 2.321 244 W HA -0.233 4.428 4.660 0.003 0.000 0.306 244 W C 1.949 178.470 176.519 0.003 0.000 1.217 244 W CA 2.430 59.781 57.345 0.011 0.000 1.257 244 W CB -0.117 29.344 29.460 0.001 0.000 1.145 244 W HN 0.445 nan 8.180 nan 0.000 0.509 245 A N 0.009 122.893 122.820 0.107 0.000 2.209 245 A HA -0.138 4.184 4.320 0.003 0.000 0.212 245 A C 1.748 179.300 177.584 -0.052 0.000 1.158 245 A CA 1.188 53.238 52.037 0.021 0.000 0.742 245 A CB -0.441 18.581 19.000 0.036 0.000 0.790 245 A HN 0.333 nan 8.150 nan 0.000 0.472 246 K N -0.607 119.750 120.400 -0.072 0.000 2.358 246 K HA 0.315 4.636 4.320 0.003 0.000 0.197 246 K C 0.831 177.359 176.600 -0.119 0.000 1.025 246 K CA -0.022 56.219 56.287 -0.076 0.000 1.104 246 K CB 0.186 32.660 32.500 -0.044 0.000 0.855 246 K HN 0.423 nan 8.250 nan 0.000 0.531 247 L N 0.630 121.723 121.223 -0.216 0.000 2.509 247 L HA 0.024 4.366 4.340 0.003 0.000 0.222 247 L C 0.081 176.814 176.870 -0.228 0.000 1.123 247 L CA 0.117 54.795 54.840 -0.270 0.000 0.856 247 L CB -0.375 41.380 42.059 -0.507 0.000 0.985 247 L HN 0.235 nan 8.230 nan 0.000 0.456 248 D N 0.894 121.180 120.400 -0.190 0.000 2.705 248 D HA -0.169 4.473 4.640 0.003 0.000 0.240 248 D C 0.285 176.494 176.300 -0.152 0.000 1.137 248 D CA 0.632 54.554 54.000 -0.129 0.000 0.677 248 D CB -0.463 40.285 40.800 -0.087 0.000 1.049 248 D HN 0.354 nan 8.370 nan 0.000 0.427 249 A N 0.455 123.136 122.820 -0.232 0.000 2.386 249 A HA 0.330 4.652 4.320 0.003 0.000 0.248 249 A C 1.346 178.905 177.584 -0.042 0.000 1.082 249 A CA 0.224 52.135 52.037 -0.209 0.000 0.789 249 A CB 0.512 19.263 19.000 -0.414 0.000 1.025 249 A HN 0.282 nan 8.150 nan 0.000 0.490 250 D N 0.303 120.711 120.400 0.012 0.000 2.149 250 D HA -0.001 4.640 4.640 0.003 0.000 0.201 250 D C 0.556 176.902 176.300 0.076 0.000 0.972 250 D CA 1.285 55.307 54.000 0.036 0.000 0.835 250 D CB 0.176 40.996 40.800 0.035 0.000 0.966 250 D HN 0.551 nan 8.370 nan 0.000 0.476 251 R N 0.436 121.028 120.500 0.154 0.000 2.836 251 R HA 0.280 4.622 4.340 0.003 0.000 0.269 251 R C -0.853 175.649 176.300 0.338 0.000 1.010 251 R CA -0.844 55.362 56.100 0.177 0.000 0.930 251 R CB 1.496 31.870 30.300 0.123 0.000 1.218 251 R HN -0.162 nan 8.270 nan 0.000 0.473 252 D N 0.591 121.123 120.400 0.220 0.000 2.361 252 D HA 0.280 4.921 4.640 0.003 0.000 0.239 252 D C -0.050 176.242 176.300 -0.014 0.000 1.200 252 D CA 0.322 54.432 54.000 0.183 0.000 0.915 252 D CB 0.859 41.685 40.800 0.043 0.000 1.170 252 D HN 0.544 nan 8.370 nan 0.000 0.444 253 A N 0.183 122.699 122.820 -0.507 0.000 2.263 253 A HA 0.747 5.068 4.320 0.003 0.000 0.318 253 A C 0.108 177.467 177.584 -0.376 0.000 1.111 253 A CA -0.388 51.241 52.037 -0.680 0.000 0.901 253 A CB 0.925 18.996 19.000 -1.549 0.000 1.280 253 A HN 0.585 nan 8.150 nan 0.000 0.503 254 T N -1.992 112.399 114.554 -0.272 0.000 2.883 254 T HA 0.700 5.052 4.350 0.003 0.000 0.296 254 T C -0.751 173.879 174.700 -0.116 0.000 1.117 254 T CA -0.444 61.564 62.100 -0.153 0.000 1.006 254 T CB 1.257 70.070 68.868 -0.091 0.000 1.191 254 T HN 1.082 nan 8.240 nan 0.000 0.508 255 I N 1.886 122.423 120.570 -0.055 0.000 2.644 255 I HA 0.450 4.622 4.170 0.003 0.000 0.291 255 I C 0.015 176.164 176.117 0.053 0.000 1.180 255 I CA -0.674 60.633 61.300 0.012 0.000 1.040 255 I CB 2.324 40.325 38.000 0.002 0.000 1.255 255 I HN 1.130 nan 8.210 nan 0.000 0.422 256 T N 4.607 119.236 114.554 0.126 0.000 2.900 256 T HA 0.490 4.842 4.350 0.003 0.000 0.307 256 T C -0.095 174.664 174.700 0.098 0.000 1.065 256 T CA -0.385 61.788 62.100 0.123 0.000 1.105 256 T CB 1.119 70.139 68.868 0.253 0.000 0.979 256 T HN 0.572 nan 8.240 nan 0.000 0.544 257 V N -0.170 119.780 119.914 0.060 0.000 2.914 257 V HA 0.715 4.837 4.120 0.003 0.000 0.314 257 V C -0.351 175.765 176.094 0.036 0.000 1.084 257 V CA -1.299 61.028 62.300 0.046 0.000 0.963 257 V CB 1.735 33.596 31.823 0.063 0.000 1.025 257 V HN 1.081 nan 8.190 nan 0.000 0.432 258 D N 1.118 121.540 120.400 0.038 0.000 2.478 258 D HA 0.215 4.857 4.640 0.003 0.000 0.274 258 D C 1.414 177.730 176.300 0.027 0.000 1.234 258 D CA 0.419 54.431 54.000 0.020 0.000 1.069 258 D CB 0.266 41.074 40.800 0.014 0.000 1.113 258 D HN 0.827 nan 8.370 nan 0.000 0.571 259 T N -4.311 110.252 114.554 0.015 0.000 2.977 259 T HA -0.161 4.191 4.350 0.003 0.000 0.271 259 T C 1.545 176.257 174.700 0.021 0.000 1.105 259 T CA 1.652 63.767 62.100 0.024 0.000 1.116 259 T CB -1.063 67.817 68.868 0.022 0.000 0.878 259 T HN 0.610 nan 8.240 nan 0.000 0.509 260 T N -2.812 111.749 114.554 0.011 0.000 3.060 260 T HA 0.508 4.860 4.350 0.003 0.000 0.249 260 T C 1.776 176.493 174.700 0.027 0.000 1.079 260 T CA 0.461 62.566 62.100 0.010 0.000 1.013 260 T CB -0.131 68.745 68.868 0.013 0.000 0.975 260 T HN 0.887 nan 8.240 nan 0.000 0.518 261 G N 1.102 109.935 108.800 0.055 0.000 2.157 261 G HA2 -0.200 3.762 3.960 0.003 0.000 0.239 261 G HA3 -0.200 3.762 3.960 0.003 0.000 0.239 261 G C -0.238 174.738 174.900 0.127 0.000 0.982 261 G CA -0.184 44.963 45.100 0.078 0.000 0.650 261 G HN 0.609 nan 8.290 nan 0.000 0.527 262 F N 2.855 122.760 119.950 -0.076 0.000 2.472 262 F HA 0.570 5.099 4.527 0.003 0.000 0.364 262 F C 1.005 176.793 175.800 -0.020 0.000 1.090 262 F CA -0.383 57.548 58.000 -0.115 0.000 1.188 262 F CB 0.612 39.336 39.000 -0.459 0.000 1.105 262 F HN 0.273 nan 8.300 nan 0.000 0.536 263 G N 5.489 114.045 108.800 -0.406 0.000 2.441 263 G HA2 0.058 4.020 3.960 0.003 0.000 0.243 263 G HA3 0.058 4.020 3.960 0.003 0.000 0.243 263 G C -0.816 173.794 174.900 -0.483 0.000 1.281 263 G CA -0.558 44.390 45.100 -0.253 0.000 0.854 263 G HN 0.672 nan 8.290 nan 0.000 0.560 264 F N 3.620 123.367 119.950 -0.337 0.000 2.679 264 F HA 0.371 4.899 4.527 0.002 0.000 0.351 264 F C 1.632 177.252 175.800 -0.300 0.000 1.279 264 F CA -0.950 56.833 58.000 -0.362 0.000 1.227 264 F CB 0.101 38.918 39.000 -0.304 0.000 1.623 264 F HN 0.528 nan 8.300 nan 0.000 0.666 265 A N 3.230 125.758 122.820 -0.485 0.000 1.948 265 A HA -0.318 4.004 4.320 0.003 0.000 0.220 265 A C 2.132 179.503 177.584 -0.354 0.000 1.177 265 A CA 2.081 53.863 52.037 -0.424 0.000 0.636 265 A CB -0.926 17.576 19.000 -0.831 0.000 0.815 265 A HN 0.781 nan 8.150 nan 0.000 0.449 266 N N -1.719 116.644 118.700 -0.562 0.000 2.381 266 N HA 0.205 4.947 4.740 0.003 0.000 0.182 266 N C 0.905 176.185 175.510 -0.383 0.000 1.025 266 N CA 1.718 54.477 53.050 -0.485 0.000 0.888 266 N CB -0.117 38.011 38.487 -0.597 0.000 0.965 266 N HN 0.365 nan 8.380 nan 0.000 0.438 267 G N -2.419 106.141 108.800 -0.400 0.000 4.406 267 G HA2 0.179 4.140 3.960 0.003 0.000 0.212 267 G HA3 0.179 4.140 3.960 0.003 0.000 0.212 267 G C 0.509 175.598 174.900 0.316 0.000 0.941 267 G CA -0.167 44.912 45.100 -0.035 0.000 0.821 267 G HN 0.355 nan 8.290 nan 0.000 0.429 268 G N 0.507 109.530 108.800 0.372 0.000 3.284 268 G HA2 0.406 4.367 3.960 0.003 0.000 0.236 268 G HA3 0.406 4.367 3.960 0.003 0.000 0.236 268 G C 0.322 175.385 174.900 0.272 0.000 1.158 268 G CA 0.069 45.508 45.100 0.565 0.000 0.774 268 G HN 0.318 nan 8.290 nan 0.000 0.545 269 V N 1.014 121.024 119.914 0.160 0.000 2.649 269 V HA 0.500 4.621 4.120 0.003 0.000 0.292 269 V C 0.157 176.278 176.094 0.044 0.000 1.055 269 V CA -0.118 62.209 62.300 0.045 0.000 1.023 269 V CB 1.483 33.301 31.823 -0.008 0.000 0.992 269 V HN 0.145 nan 8.190 nan 0.000 0.480 270 S N 2.375 118.061 115.700 -0.023 0.000 2.536 270 S HA 0.811 5.282 4.470 0.003 0.000 0.287 270 S C -0.509 174.065 174.600 -0.042 0.000 1.101 270 S CA -0.551 57.657 58.200 0.013 0.000 0.950 270 S CB 1.600 64.804 63.200 0.007 0.000 1.056 270 S HN 1.170 nan 8.310 nan 0.000 0.481 271 C N 0.222 119.560 119.300 0.062 0.000 3.295 271 C HA 0.855 5.317 4.460 0.003 0.000 0.341 271 C C 0.186 175.308 174.990 0.220 0.000 1.418 271 C CA -0.853 58.225 59.018 0.100 0.000 1.240 271 C CB 0.590 28.391 27.740 0.103 0.000 1.562 271 C HN 0.869 nan 8.230 nan 0.000 0.457 272 T N -0.484 114.220 114.554 0.250 0.000 2.868 272 T HA 0.555 4.907 4.350 0.003 0.000 0.292 272 T C 1.224 176.084 174.700 0.265 0.000 1.028 272 T CA 0.364 62.615 62.100 0.253 0.000 1.059 272 T CB 1.168 70.146 68.868 0.182 0.000 0.991 272 T HN 2.026 nan 8.240 nan 0.000 0.531 273 A N 1.543 124.534 122.820 0.285 0.000 1.902 273 A HA -0.030 4.291 4.320 0.003 0.000 0.217 273 A C 2.416 180.106 177.584 0.176 0.000 1.181 273 A CA 1.727 53.897 52.037 0.222 0.000 0.623 273 A CB -0.898 18.258 19.000 0.260 0.000 0.818 273 A HN 0.875 nan 8.150 nan 0.000 0.443 274 R N 0.377 120.986 120.500 0.182 0.000 2.081 274 R HA -0.131 4.211 4.340 0.003 0.000 0.235 274 R C 1.315 177.672 176.300 0.095 0.000 1.131 274 R CA 2.098 58.271 56.100 0.121 0.000 0.960 274 R CB -0.605 29.759 30.300 0.107 0.000 0.856 274 R HN 0.476 nan 8.270 nan 0.000 0.436 275 D N -0.201 120.280 120.400 0.135 0.000 2.149 275 D HA -0.122 4.519 4.640 0.003 0.000 0.201 275 D C 1.736 178.110 176.300 0.122 0.000 0.972 275 D CA 0.917 54.977 54.000 0.101 0.000 0.835 275 D CB -0.232 40.726 40.800 0.263 0.000 0.966 275 D HN 0.183 nan 8.370 nan 0.000 0.476 276 L N 1.001 122.369 121.223 0.241 0.000 2.131 276 L HA -0.050 4.292 4.340 0.003 0.000 0.210 276 L C 2.039 178.997 176.870 0.148 0.000 1.092 276 L CA 1.449 56.436 54.840 0.245 0.000 0.759 276 L CB -0.647 41.544 42.059 0.220 0.000 0.903 276 L HN -0.049 nan 8.230 nan 0.000 0.435 277 A N -0.437 122.446 122.820 0.104 0.000 2.019 277 A HA -0.205 4.117 4.320 0.003 0.000 0.219 277 A C 2.349 179.962 177.584 0.048 0.000 1.164 277 A CA 1.558 53.639 52.037 0.073 0.000 0.644 277 A CB -0.543 18.484 19.000 0.045 0.000 0.805 277 A HN 0.533 nan 8.150 nan 0.000 0.449 278 R N -0.681 119.823 120.500 0.007 0.000 2.152 278 R HA -0.056 4.285 4.340 0.003 0.000 0.232 278 R C 1.839 178.129 176.300 -0.016 0.000 1.117 278 R CA 1.244 57.319 56.100 -0.043 0.000 0.981 278 R CB -0.440 29.775 30.300 -0.142 0.000 0.870 278 R HN 0.417 nan 8.270 nan 0.000 0.451 279 V N 0.034 119.971 119.914 0.037 0.000 2.379 279 V HA -0.119 4.002 4.120 0.003 0.000 0.245 279 V C 2.381 178.572 176.094 0.160 0.000 1.044 279 V CA 2.087 64.457 62.300 0.117 0.000 1.036 279 V CB -0.788 31.162 31.823 0.211 0.000 0.664 279 V HN 0.502 nan 8.190 nan 0.000 0.453 280 G N -0.011 108.885 108.800 0.161 0.000 2.402 280 G HA2 -0.299 3.662 3.960 0.003 0.000 0.216 280 G HA3 -0.299 3.662 3.960 0.003 0.000 0.216 280 G C 1.666 176.606 174.900 0.066 0.000 1.162 280 G CA 0.918 46.105 45.100 0.146 0.000 0.777 280 G HN 0.397 nan 8.290 nan 0.000 0.539 281 R N 0.107 120.635 120.500 0.046 0.000 2.091 281 R HA -0.004 4.337 4.340 0.003 0.000 0.238 281 R C 2.416 178.723 176.300 0.012 0.000 1.136 281 R CA 1.547 57.658 56.100 0.018 0.000 0.959 281 R CB -0.566 29.738 30.300 0.006 0.000 0.856 281 R HN 0.344 nan 8.270 nan 0.000 0.437 282 M N -0.705 118.908 119.600 0.022 0.000 2.159 282 M HA -0.147 4.335 4.480 0.003 0.000 0.263 282 M C 1.402 177.716 176.300 0.024 0.000 1.063 282 M CA 1.723 57.037 55.300 0.023 0.000 1.110 282 M CB -0.230 32.391 32.600 0.035 0.000 1.374 282 M HN 0.205 nan 8.290 nan 0.000 0.411 283 M N 0.346 119.962 119.600 0.026 0.000 2.132 283 M HA -0.103 4.378 4.480 0.003 0.000 0.263 283 M C 2.103 178.365 176.300 -0.064 0.000 1.065 283 M CA 1.282 56.562 55.300 -0.033 0.000 1.122 283 M CB -1.226 31.304 32.600 -0.116 0.000 1.365 283 M HN 0.325 nan 8.290 nan 0.000 0.411 284 L N -0.558 120.637 121.223 -0.047 0.000 2.552 284 L HA -0.105 4.237 4.340 0.003 0.000 0.227 284 L C 0.531 177.383 176.870 -0.030 0.000 1.146 284 L CA 0.368 55.179 54.840 -0.048 0.000 0.858 284 L CB -0.423 41.616 42.059 -0.034 0.000 0.969 284 L HN 0.164 nan 8.230 nan 0.000 0.451 285 D N 0.385 120.774 120.400 -0.018 0.000 2.491 285 D HA 0.171 4.813 4.640 0.003 0.000 0.228 285 D C 1.411 177.707 176.300 -0.007 0.000 1.183 285 D CA 0.486 54.480 54.000 -0.011 0.000 0.827 285 D CB 0.590 41.387 40.800 -0.006 0.000 0.989 285 D HN 0.261 nan 8.370 nan 0.000 0.494 286 G N 0.479 109.271 108.800 -0.012 0.000 2.153 286 G HA2 -0.251 3.711 3.960 0.003 0.000 0.252 286 G HA3 -0.251 3.711 3.960 0.003 0.000 0.252 286 G C 1.111 176.023 174.900 0.020 0.000 0.994 286 G CA 0.370 45.469 45.100 -0.002 0.000 0.698 286 G HN 0.823 nan 8.290 nan 0.000 0.521 287 G N -3.065 105.750 108.800 0.026 0.000 2.176 287 G HA2 0.036 3.998 3.960 0.003 0.000 0.232 287 G HA3 0.036 3.998 3.960 0.003 0.000 0.232 287 G C 0.292 175.210 174.900 0.030 0.000 0.986 287 G CA 0.404 45.532 45.100 0.047 0.000 0.643 287 G HN 1.612 nan 8.290 nan 0.000 0.522 288 V N 0.874 120.797 119.914 0.016 0.000 2.481 288 V HA 0.849 4.971 4.120 0.003 0.000 0.286 288 V C 0.667 176.760 176.094 -0.001 0.000 1.042 288 V CA 0.080 62.384 62.300 0.007 0.000 0.928 288 V CB 1.464 33.288 31.823 0.002 0.000 0.986 288 V HN 1.156 nan 8.190 nan 0.000 0.462 289 A N 5.287 128.101 122.820 -0.009 0.000 2.387 289 A HA 0.854 5.175 4.320 0.003 0.000 0.303 289 A C -2.114 175.452 177.584 -0.031 0.000 1.145 289 A CA -1.691 50.331 52.037 -0.025 0.000 0.801 289 A CB 1.274 20.252 19.000 -0.037 0.000 1.342 289 A HN 0.604 nan 8.150 nan 0.000 0.440 290 P HA -0.071 nan 4.420 nan 0.000 0.218 290 P C 1.234 178.512 177.300 -0.037 0.000 1.148 290 P CA 1.895 64.972 63.100 -0.038 0.000 0.822 290 P CB 0.218 31.889 31.700 -0.047 0.000 0.784 291 G N -2.002 106.771 108.800 -0.045 0.000 3.088 291 G HA2 0.441 4.403 3.960 0.003 0.000 0.212 291 G HA3 0.441 4.403 3.960 0.003 0.000 0.212 291 G C 0.523 175.404 174.900 -0.031 0.000 1.173 291 G CA 0.396 45.472 45.100 -0.040 0.000 0.779 291 G HN 0.589 nan 8.290 nan 0.000 0.540 292 G N -0.689 108.096 108.800 -0.025 0.000 2.353 292 G HA2 0.092 4.054 3.960 0.003 0.000 0.424 292 G HA3 0.092 4.054 3.960 0.003 0.000 0.424 292 G C -0.729 174.165 174.900 -0.009 0.000 1.320 292 G CA -0.800 44.290 45.100 -0.016 0.000 0.995 292 G HN 0.429 nan 8.290 nan 0.000 0.580 293 R N -0.208 120.292 120.500 -0.001 0.000 2.442 293 R HA 0.479 4.820 4.340 0.003 0.000 0.291 293 R C 0.941 177.250 176.300 0.014 0.000 1.069 293 R CA 0.076 56.180 56.100 0.008 0.000 1.022 293 R CB 0.884 31.190 30.300 0.011 0.000 0.976 293 R HN 0.374 nan 8.270 nan 0.000 0.443 294 V N 4.941 124.867 119.914 0.020 0.000 2.436 294 V HA 0.016 4.138 4.120 0.003 0.000 0.240 294 V C 0.458 176.555 176.094 0.004 0.000 1.040 294 V CA 1.165 63.484 62.300 0.031 0.000 1.052 294 V CB 0.514 32.362 31.823 0.043 0.000 0.707 294 V HN 0.709 nan 8.190 nan 0.000 0.469 295 V N -2.410 117.503 119.914 -0.002 0.000 3.130 295 V HA 0.765 4.886 4.120 0.003 0.000 0.310 295 V C -0.194 175.916 176.094 0.028 0.000 1.158 295 V CA -0.579 61.691 62.300 -0.050 0.000 1.029 295 V CB 1.596 33.351 31.823 -0.114 0.000 1.057 295 V HN 0.302 nan 8.190 nan 0.000 0.436 296 S N 0.406 116.136 115.700 0.051 0.000 2.600 296 S HA 0.263 4.734 4.470 0.003 0.000 0.265 296 S C 0.768 175.437 174.600 0.115 0.000 1.325 296 S CA 0.029 58.278 58.200 0.083 0.000 1.002 296 S CB 0.773 64.028 63.200 0.092 0.000 0.921 296 S HN 0.834 nan 8.310 nan 0.000 0.554 297 E N 0.959 121.202 120.200 0.072 0.000 2.110 297 E HA -0.187 4.164 4.350 0.003 0.000 0.193 297 E C 1.474 178.109 176.600 0.058 0.000 0.988 297 E CA 1.602 58.033 56.400 0.051 0.000 0.804 297 E CB -0.492 29.223 29.700 0.026 0.000 0.745 297 E HN 0.917 nan 8.360 nan 0.000 0.458 298 D N 0.259 120.705 120.400 0.077 0.000 2.117 298 D HA -0.177 4.465 4.640 0.003 0.000 0.197 298 D C 1.680 178.034 176.300 0.090 0.000 0.987 298 D CA 1.024 55.064 54.000 0.067 0.000 0.829 298 D CB -0.152 40.694 40.800 0.077 0.000 0.961 298 D HN 0.251 nan 8.370 nan 0.000 0.460 299 W N 0.785 122.067 121.300 -0.030 0.000 2.355 299 W HA -0.188 4.473 4.660 0.003 0.000 0.309 299 W C 1.734 178.211 176.519 -0.071 0.000 1.206 299 W CA 1.025 58.350 57.345 -0.034 0.000 1.284 299 W CB -0.476 28.977 29.460 -0.011 0.000 1.145 299 W HN -0.097 nan 8.180 nan 0.000 0.502 300 V N 1.384 121.370 119.914 0.120 0.000 2.343 300 V HA -0.303 3.819 4.120 0.003 0.000 0.247 300 V C 2.656 178.647 176.094 -0.171 0.000 1.051 300 V CA 2.349 64.618 62.300 -0.052 0.000 1.036 300 V CB -1.040 30.777 31.823 -0.009 0.000 0.654 300 V HN 0.157 nan 8.190 nan 0.000 0.451 301 R N -0.059 120.375 120.500 -0.111 0.000 2.081 301 R HA -0.162 4.180 4.340 0.003 0.000 0.235 301 R C 2.568 178.760 176.300 -0.179 0.000 1.131 301 R CA 1.660 57.685 56.100 -0.124 0.000 0.960 301 R CB -0.162 30.094 30.300 -0.072 0.000 0.856 301 R HN 0.441 nan 8.270 nan 0.000 0.436 302 R N -0.418 119.949 120.500 -0.221 0.000 2.115 302 R HA -0.074 4.268 4.340 0.003 0.000 0.230 302 R C 2.257 178.346 176.300 -0.352 0.000 1.111 302 R CA 1.298 57.233 56.100 -0.274 0.000 0.976 302 R CB -0.174 29.930 30.300 -0.326 0.000 0.870 302 R HN 0.109 nan 8.270 nan 0.000 0.445 303 V N 1.416 121.051 119.914 -0.466 0.000 2.307 303 V HA -0.212 3.910 4.120 0.003 0.000 0.245 303 V C 2.224 178.082 176.094 -0.393 0.000 1.045 303 V CA 1.616 63.614 62.300 -0.504 0.000 1.024 303 V CB -0.333 31.068 31.823 -0.702 0.000 0.651 303 V HN 0.290 nan 8.190 nan 0.000 0.449 304 L N 0.030 121.046 121.223 -0.345 0.000 2.201 304 L HA -0.108 4.234 4.340 0.003 0.000 0.212 304 L C 2.600 179.358 176.870 -0.188 0.000 1.105 304 L CA 1.270 55.948 54.840 -0.270 0.000 0.775 304 L CB -0.698 41.225 42.059 -0.228 0.000 0.913 304 L HN 0.366 nan 8.230 nan 0.000 0.440 305 A N -0.229 122.491 122.820 -0.167 0.000 2.014 305 A HA 0.293 4.615 4.320 0.003 0.000 0.218 305 A C 1.319 178.861 177.584 -0.069 0.000 1.163 305 A CA 1.013 52.987 52.037 -0.105 0.000 0.652 305 A CB -0.473 18.466 19.000 -0.101 0.000 0.808 305 A HN 0.484 nan 8.150 nan 0.000 0.449 306 G N -2.991 105.745 108.800 -0.107 0.000 2.712 306 G HA2 0.390 4.352 3.960 0.003 0.000 0.683 306 G HA3 0.390 4.352 3.960 0.003 0.000 0.683 306 G C 0.221 175.102 174.900 -0.032 0.000 1.320 306 G CA -0.348 44.717 45.100 -0.059 0.000 0.847 306 G HN 1.302 nan 8.290 nan 0.000 0.553 307 G N -1.113 107.690 108.800 0.005 0.000 2.568 307 G HA2 0.712 4.673 3.960 0.003 0.000 0.293 307 G HA3 0.712 4.673 3.960 0.003 0.000 0.293 307 G C 0.598 175.570 174.900 0.120 0.000 1.347 307 G CA 0.890 46.007 45.100 0.028 0.000 1.039 307 G HN 1.899 nan 8.290 nan 0.000 0.523 308 S N -1.337 114.419 115.700 0.093 0.000 2.516 308 S HA 0.055 4.526 4.470 0.003 0.000 0.282 308 S C 1.214 175.939 174.600 0.209 0.000 1.286 308 S CA -0.234 58.029 58.200 0.105 0.000 1.066 308 S CB -0.191 63.046 63.200 0.063 0.000 0.884 308 S HN 0.576 nan 8.310 nan 0.000 0.491 309 H N 3.049 122.137 119.070 0.030 0.000 2.389 309 H HA -0.062 4.495 4.556 0.003 0.000 0.299 309 H C 1.496 176.860 175.328 0.060 0.000 1.081 309 H CA 1.306 57.384 56.048 0.049 0.000 1.345 309 H CB 0.245 30.035 29.762 0.047 0.000 1.393 309 H HN 0.609 nan 8.280 nan 0.000 0.520 310 E N 1.044 121.349 120.200 0.175 0.000 2.204 310 E HA -0.100 4.252 4.350 0.003 0.000 0.195 310 E C 2.237 178.906 176.600 0.116 0.000 0.990 310 E CA 0.841 57.312 56.400 0.119 0.000 0.821 310 E CB -0.131 29.614 29.700 0.076 0.000 0.750 310 E HN 0.452 nan 8.360 nan 0.000 0.477 311 A N 0.243 123.135 122.820 0.121 0.000 2.014 311 A HA -0.006 4.315 4.320 0.003 0.000 0.218 311 A C 1.324 179.013 177.584 0.175 0.000 1.163 311 A CA 0.402 52.519 52.037 0.134 0.000 0.652 311 A CB -0.301 18.778 19.000 0.131 0.000 0.808 311 A HN 0.236 nan 8.150 nan 0.000 0.449 312 M N 2.384 122.068 119.600 0.140 0.000 2.455 312 M HA 0.182 4.663 4.480 0.003 0.000 0.331 312 M C 0.732 177.144 176.300 0.187 0.000 1.481 312 M CA 0.589 55.965 55.300 0.128 0.000 1.362 312 M CB -0.056 32.588 32.600 0.072 0.000 1.564 312 M HN 0.235 nan 8.290 nan 0.000 0.458 313 T N -0.624 114.071 114.554 0.234 0.000 3.129 313 T HA 0.211 4.562 4.350 0.003 0.000 0.267 313 T C 0.169 175.004 174.700 0.225 0.000 1.018 313 T CA -0.531 61.688 62.100 0.197 0.000 0.903 313 T CB -0.368 68.593 68.868 0.156 0.000 1.067 313 T HN 0.547 nan 8.240 nan 0.000 0.549 314 D N 2.053 122.638 120.400 0.309 0.000 2.359 314 D HA 0.207 4.849 4.640 0.003 0.000 0.250 314 D C 1.059 177.521 176.300 0.272 0.000 1.264 314 D CA -0.204 53.988 54.000 0.319 0.000 0.911 314 D CB 0.988 42.063 40.800 0.460 0.000 1.056 314 D HN 0.240 nan 8.370 nan 0.000 0.499 315 K N 2.059 122.571 120.400 0.186 0.000 2.211 315 K HA -0.082 4.239 4.320 0.003 0.000 0.204 315 K C 1.915 178.588 176.600 0.121 0.000 1.047 315 K CA 0.980 57.347 56.287 0.134 0.000 0.935 315 K CB 0.089 32.645 32.500 0.093 0.000 0.728 315 K HN 0.490 nan 8.250 nan 0.000 0.452 316 G N 0.376 109.265 108.800 0.148 0.000 2.470 316 G HA2 -0.238 3.723 3.960 0.003 0.000 0.220 316 G HA3 -0.238 3.723 3.960 0.003 0.000 0.220 316 G C 1.173 176.132 174.900 0.100 0.000 1.121 316 G CA 0.394 45.556 45.100 0.104 0.000 0.766 316 G HN 0.229 nan 8.290 nan 0.000 0.553 317 F N 1.661 121.656 119.950 0.075 0.000 2.419 317 F HA 0.080 4.608 4.527 0.003 0.000 0.283 317 F C 2.890 178.819 175.800 0.214 0.000 1.044 317 F CA 1.634 59.754 58.000 0.199 0.000 1.376 317 F CB -0.493 38.691 39.000 0.306 0.000 1.131 317 F HN 0.127 nan 8.300 nan 0.000 0.585 318 T N -2.210 112.459 114.554 0.192 0.000 2.962 318 T HA -0.135 4.217 4.350 0.003 0.000 0.270 318 T C 1.652 176.333 174.700 -0.032 0.000 1.088 318 T CA 1.617 63.750 62.100 0.056 0.000 1.127 318 T CB -1.001 67.939 68.868 0.120 0.000 0.883 318 T HN 0.367 nan 8.240 nan 0.000 0.493 319 N N 0.726 119.403 118.700 -0.039 0.000 2.223 319 N HA -0.074 4.667 4.740 0.003 0.000 0.185 319 N C 1.578 176.988 175.510 -0.167 0.000 1.016 319 N CA 1.560 54.564 53.050 -0.076 0.000 0.863 319 N CB -0.081 38.367 38.487 -0.065 0.000 0.983 319 N HN 0.419 nan 8.380 nan 0.000 0.429 320 T N -0.421 113.956 114.554 -0.295 0.000 3.010 320 T HA 0.095 4.447 4.350 0.003 0.000 0.252 320 T C -0.056 174.170 174.700 -0.791 0.000 1.047 320 T CA 0.683 62.434 62.100 -0.581 0.000 1.140 320 T CB 0.139 68.536 68.868 -0.785 0.000 0.885 320 T HN 0.029 nan 8.240 nan 0.000 0.464 321 F N 2.124 121.923 119.950 -0.253 0.000 2.453 321 F HA 0.366 4.894 4.527 0.003 0.000 0.358 321 F C -1.824 173.839 175.800 -0.229 0.000 1.129 321 F CA -3.126 54.689 58.000 -0.308 0.000 1.200 321 F CB 1.312 39.934 39.000 -0.631 0.000 1.431 321 F HN -0.084 nan 8.300 nan 0.000 0.503 322 P HA -0.186 nan 4.420 nan 0.000 0.217 322 P C 0.288 177.591 177.300 0.006 0.000 1.148 322 P CA 1.600 64.704 63.100 0.006 0.000 0.828 322 P CB 0.478 32.183 31.700 0.008 0.000 0.783 323 D N -0.381 120.006 120.400 -0.023 0.000 2.463 323 D HA 0.179 4.821 4.640 0.003 0.000 0.224 323 D C 1.227 177.322 176.300 -0.341 0.000 1.174 323 D CA 0.007 53.922 54.000 -0.140 0.000 0.829 323 D CB 0.173 40.947 40.800 -0.042 0.000 0.993 323 D HN 0.113 nan 8.370 nan 0.000 0.497 324 G N 0.599 109.321 108.800 -0.130 0.000 2.634 324 G HA2 0.431 4.393 3.960 0.003 0.000 0.255 324 G HA3 0.431 4.393 3.960 0.003 0.000 0.255 324 G C 0.253 175.182 174.900 0.048 0.000 1.205 324 G CA -0.009 45.101 45.100 0.017 0.000 0.884 324 G HN 0.212 nan 8.290 nan 0.000 0.549 325 S N -1.521 114.298 115.700 0.199 0.000 2.724 325 S HA 0.601 5.073 4.470 0.003 0.000 0.278 325 S C -1.642 172.928 174.600 -0.051 0.000 1.190 325 S CA -0.893 57.331 58.200 0.039 0.000 0.860 325 S CB 1.427 64.645 63.200 0.029 0.000 1.206 325 S HN 1.149 nan 8.310 nan 0.000 0.507 326 Y N 0.091 120.179 120.300 -0.352 0.000 2.441 326 Y HA 0.653 5.205 4.550 0.003 0.000 0.334 326 Y C -0.930 174.822 175.900 -0.246 0.000 1.061 326 Y CA 0.011 57.821 58.100 -0.483 0.000 1.032 326 Y CB 2.195 40.026 38.460 -1.048 0.000 1.266 326 Y HN 1.129 nan 8.280 nan 0.000 0.441 327 T N 5.536 119.861 114.554 -0.383 0.000 3.012 327 T HA 0.373 4.724 4.350 0.003 0.000 0.330 327 T C -0.967 173.576 174.700 -0.261 0.000 1.321 327 T CA -0.611 61.371 62.100 -0.196 0.000 1.067 327 T CB 0.898 69.665 68.868 -0.168 0.000 1.235 327 T HN 0.838 nan 8.240 nan 0.000 0.479 328 R N 3.388 123.820 120.500 -0.113 0.000 3.405 328 R HA -0.171 4.171 4.340 0.003 0.000 0.258 328 R C 0.024 176.374 176.300 0.084 0.000 1.030 328 R CA 0.851 56.947 56.100 -0.007 0.000 0.691 328 R CB -1.452 28.686 30.300 -0.270 0.000 1.093 328 R HN 0.792 nan 8.270 nan 0.000 0.448 329 Q N -4.439 115.290 119.800 -0.117 0.000 2.493 329 Q HA -0.233 4.109 4.340 0.003 0.000 0.260 329 Q C -0.842 174.829 176.000 -0.549 0.000 0.905 329 Q CA 2.017 57.692 55.803 -0.215 0.000 1.140 329 Q CB -1.610 27.102 28.738 -0.043 0.000 1.435 329 Q HN 0.615 nan 8.270 nan 0.000 0.581 330 W N -0.386 120.427 121.300 -0.811 0.000 2.819 330 W HA 0.570 5.232 4.660 0.003 0.000 0.337 330 W C -0.298 175.735 176.519 -0.810 0.000 1.077 330 W CA -0.614 56.406 57.345 -0.541 0.000 1.226 330 W CB 0.743 30.019 29.460 -0.307 0.000 1.419 330 W HN 0.052 nan 8.180 nan 0.000 0.502 331 W N 2.137 123.341 121.300 -0.160 0.000 2.351 331 W HA 0.498 5.159 4.660 0.003 0.000 0.311 331 W C -0.669 175.802 176.519 -0.079 0.000 1.168 331 W CA -0.340 56.889 57.345 -0.192 0.000 1.200 331 W CB 0.899 30.244 29.460 -0.192 0.000 1.221 331 W HN 0.005 nan 8.180 nan 0.000 0.519 332 C N 2.856 122.246 119.300 0.150 0.000 2.271 332 C HA 0.212 4.673 4.460 0.003 0.000 0.323 332 C C 1.833 176.894 174.990 0.119 0.000 1.245 332 C CA -0.507 58.539 59.018 0.047 0.000 1.548 332 C CB 0.141 27.852 27.740 -0.049 0.000 2.214 332 C HN 0.875 nan 8.230 nan 0.000 0.477 333 T N -0.443 114.011 114.554 -0.166 0.000 2.833 333 T HA 0.041 4.393 4.350 0.003 0.000 0.269 333 T C 1.704 176.257 174.700 -0.244 0.000 1.054 333 T CA 1.564 63.340 62.100 -0.540 0.000 1.135 333 T CB -0.389 67.870 68.868 -1.015 0.000 0.869 333 T HN 1.780 nan 8.240 nan 0.000 0.466 334 G N 2.579 111.282 108.800 -0.161 0.000 2.168 334 G HA2 -0.323 3.638 3.960 0.003 0.000 0.257 334 G HA3 -0.323 3.638 3.960 0.003 0.000 0.257 334 G C 0.009 174.887 174.900 -0.037 0.000 0.997 334 G CA 0.386 45.428 45.100 -0.098 0.000 0.708 334 G HN 1.097 nan 8.290 nan 0.000 0.520 335 N N 0.078 118.758 118.700 -0.033 0.000 2.327 335 N HA 0.304 5.045 4.740 0.003 0.000 0.257 335 N C 1.533 177.061 175.510 0.030 0.000 1.281 335 N CA 0.062 53.144 53.050 0.053 0.000 0.942 335 N CB 0.285 38.859 38.487 0.146 0.000 1.199 335 N HN 0.294 nan 8.380 nan 0.000 0.532 336 E N 0.128 120.360 120.200 0.053 0.000 2.331 336 E HA -0.221 4.131 4.350 0.003 0.000 0.199 336 E C 0.734 177.350 176.600 0.027 0.000 1.008 336 E CA 1.254 57.677 56.400 0.039 0.000 0.843 336 E CB -0.349 29.379 29.700 0.047 0.000 0.761 336 E HN 0.696 nan 8.360 nan 0.000 0.507 337 R N -0.236 120.281 120.500 0.029 0.000 2.312 337 R HA 0.197 4.539 4.340 0.003 0.000 0.205 337 R C 1.076 177.350 176.300 -0.043 0.000 0.904 337 R CA 0.411 56.520 56.100 0.014 0.000 1.052 337 R CB 0.338 30.674 30.300 0.060 0.000 1.014 337 R HN 0.305 nan 8.270 nan 0.000 0.503 338 G N 1.987 110.746 108.800 -0.068 0.000 2.198 338 G HA2 -0.321 3.641 3.960 0.003 0.000 0.260 338 G HA3 -0.321 3.641 3.960 0.003 0.000 0.260 338 G C -0.497 174.277 174.900 -0.211 0.000 1.025 338 G CA 0.100 45.130 45.100 -0.117 0.000 0.769 338 G HN 0.407 nan 8.290 nan 0.000 0.507 339 N N -0.907 117.625 118.700 -0.280 0.000 2.454 339 N HA 0.401 5.143 4.740 0.003 0.000 0.254 339 N C 0.056 175.224 175.510 -0.570 0.000 1.228 339 N CA 0.435 53.151 53.050 -0.555 0.000 0.900 339 N CB 1.135 39.114 38.487 -0.847 0.000 1.089 339 N HN 0.173 nan 8.380 nan 0.000 0.449 340 V N 0.583 120.148 119.914 -0.582 0.000 2.876 340 V HA 0.680 4.802 4.120 0.003 0.000 0.312 340 V C -0.453 175.497 176.094 -0.240 0.000 1.085 340 V CA -0.619 61.479 62.300 -0.337 0.000 0.945 340 V CB 2.032 33.672 31.823 -0.305 0.000 1.017 340 V HN 0.680 nan 8.190 nan 0.000 0.428 341 S N 1.419 117.185 115.700 0.109 0.000 2.537 341 S HA 0.743 5.214 4.470 0.003 0.000 0.270 341 S C -0.385 174.475 174.600 0.434 0.000 1.142 341 S CA 0.032 58.415 58.200 0.306 0.000 0.870 341 S CB 1.829 65.184 63.200 0.257 0.000 1.112 341 S HN 1.279 nan 8.310 nan 0.000 0.466 342 G N 2.350 111.321 108.800 0.286 0.000 2.377 342 G HA2 0.669 4.631 3.960 0.003 0.000 0.299 342 G HA3 0.669 4.631 3.960 0.003 0.000 0.299 342 G C -0.880 174.107 174.900 0.145 0.000 1.150 342 G CA -0.466 44.640 45.100 0.011 0.000 0.847 342 G HN 0.726 nan 8.290 nan 0.000 0.501 343 I N 0.742 121.416 120.570 0.174 0.000 2.686 343 I HA 0.648 4.820 4.170 0.003 0.000 0.295 343 I C 0.312 176.481 176.117 0.085 0.000 1.114 343 I CA -0.905 60.435 61.300 0.067 0.000 1.038 343 I CB 2.777 40.672 38.000 -0.174 0.000 1.238 343 I HN 0.656 nan 8.210 nan 0.000 0.420 344 G N 4.751 113.566 108.800 0.024 0.000 2.620 344 G HA2 0.675 4.637 3.960 0.003 0.000 0.301 344 G HA3 0.675 4.637 3.960 0.003 0.000 0.301 344 G C -0.589 174.297 174.900 -0.024 0.000 1.347 344 G CA -0.832 44.302 45.100 0.056 0.000 0.971 344 G HN 0.734 nan 8.290 nan 0.000 0.488 345 I N -0.977 119.624 120.570 0.051 0.000 3.045 345 I HA 0.167 4.338 4.170 0.003 0.000 0.288 345 I C 0.792 176.838 176.117 -0.118 0.000 1.238 345 I CA 0.042 61.336 61.300 -0.011 0.000 1.396 345 I CB 0.137 38.189 38.000 0.087 0.000 1.355 345 I HN 0.807 nan 8.210 nan 0.000 0.601 346 H N 2.407 121.285 119.070 -0.319 0.000 3.109 346 H HA -0.144 4.414 4.556 0.003 0.000 0.245 346 H C 1.027 175.414 175.328 -1.569 0.000 1.187 346 H CA 0.958 56.651 56.048 -0.593 0.000 1.136 346 H CB -1.755 27.866 29.762 -0.236 0.000 1.243 346 H HN 1.456 nan 8.280 nan 0.000 0.328 347 G N 0.599 108.210 108.800 -1.981 0.000 2.207 347 G HA2 -0.215 3.747 3.960 0.003 0.000 0.216 347 G HA3 -0.215 3.747 3.960 0.003 0.000 0.216 347 G C -0.245 174.312 174.900 -0.571 0.000 1.053 347 G CA 0.141 44.264 45.100 -1.628 0.000 0.764 347 G HN 0.330 nan 8.290 nan 0.000 0.495 348 Q N 0.055 119.646 119.800 -0.348 0.000 2.271 348 Q HA 0.662 5.003 4.340 0.003 0.000 0.258 348 Q C -0.140 175.832 176.000 -0.047 0.000 0.936 348 Q CA -0.424 55.289 55.803 -0.150 0.000 0.909 348 Q CB 1.514 30.215 28.738 -0.062 0.000 1.253 348 Q HN 0.476 nan 8.270 nan 0.000 0.440 349 N N 1.251 119.960 118.700 0.015 0.000 2.287 349 N HA 0.430 5.171 4.740 0.003 0.000 0.289 349 N C -1.614 173.992 175.510 0.159 0.000 1.066 349 N CA -0.621 52.501 53.050 0.121 0.000 0.841 349 N CB 1.758 40.353 38.487 0.180 0.000 1.599 349 N HN 0.315 nan 8.380 nan 0.000 0.476 350 L N 2.571 123.922 121.223 0.213 0.000 2.387 350 L HA 0.481 4.823 4.340 0.003 0.000 0.259 350 L C -1.490 175.604 176.870 0.374 0.000 1.050 350 L CA -0.610 54.378 54.840 0.246 0.000 0.922 350 L CB 0.136 42.318 42.059 0.204 0.000 1.280 350 L HN 0.610 nan 8.230 nan 0.000 0.449 351 W N 7.191 128.573 121.300 0.137 0.000 2.338 351 W HA 0.453 5.115 4.660 0.003 0.000 0.307 351 W C -1.653 174.927 176.519 0.101 0.000 1.167 351 W CA -0.851 56.571 57.345 0.129 0.000 1.208 351 W CB 1.290 30.806 29.460 0.095 0.000 1.228 351 W HN 0.337 nan 8.180 nan 0.000 0.499 352 L N 6.008 127.141 121.223 -0.150 0.000 2.282 352 L HA 0.195 4.537 4.340 0.003 0.000 0.288 352 L C -0.420 176.289 176.870 -0.269 0.000 1.033 352 L CA -0.324 54.430 54.840 -0.144 0.000 0.807 352 L CB 1.380 43.326 42.059 -0.189 0.000 1.209 352 L HN 0.338 nan 8.230 nan 0.000 0.423 353 D N 4.549 124.926 120.400 -0.038 0.000 2.456 353 D HA 0.249 4.890 4.640 0.003 0.000 0.287 353 D C -1.446 174.850 176.300 -0.006 0.000 1.186 353 D CA -1.703 52.304 54.000 0.013 0.000 0.916 353 D CB 1.250 42.168 40.800 0.196 0.000 1.029 353 D HN 0.176 nan 8.370 nan 0.000 0.498 354 P HA -0.202 nan 4.420 nan 0.000 0.216 354 P C 1.781 179.068 177.300 -0.022 0.000 1.150 354 P CA 0.752 63.821 63.100 -0.052 0.000 0.843 354 P CB 0.508 32.157 31.700 -0.086 0.000 0.787 355 L N -0.184 121.034 121.223 -0.009 0.000 2.043 355 L HA -0.145 4.197 4.340 0.003 0.000 0.212 355 L C 2.358 179.238 176.870 0.016 0.000 1.075 355 L CA 2.504 57.348 54.840 0.006 0.000 0.752 355 L CB -1.417 40.654 42.059 0.020 0.000 0.891 355 L HN 0.187 nan 8.230 nan 0.000 0.432 356 T N -5.476 109.095 114.554 0.029 0.000 3.145 356 T HA 0.080 4.431 4.350 0.003 0.000 0.255 356 T C 0.606 175.321 174.700 0.026 0.000 1.039 356 T CA 0.150 62.270 62.100 0.033 0.000 0.928 356 T CB 0.059 68.958 68.868 0.051 0.000 1.029 356 T HN 0.270 nan 8.240 nan 0.000 0.554 357 D N 0.581 120.990 120.400 0.015 0.000 2.751 357 D HA -0.157 4.484 4.640 0.003 0.000 0.233 357 D C -0.643 175.669 176.300 0.019 0.000 1.149 357 D CA 0.593 54.598 54.000 0.008 0.000 0.682 357 D CB -1.436 39.368 40.800 0.005 0.000 1.068 357 D HN 0.555 nan 8.370 nan 0.000 0.429 358 S N -1.272 114.450 115.700 0.036 0.000 2.607 358 S HA 0.812 5.284 4.470 0.003 0.000 0.303 358 S C -0.320 174.326 174.600 0.077 0.000 1.086 358 S CA -0.759 57.473 58.200 0.053 0.000 0.995 358 S CB 2.666 65.907 63.200 0.068 0.000 1.084 358 S HN 0.097 nan 8.310 nan 0.000 0.507 359 V N 2.418 122.377 119.914 0.074 0.000 2.588 359 V HA 0.531 4.653 4.120 0.003 0.000 0.304 359 V C -0.868 175.277 176.094 0.085 0.000 1.042 359 V CA -0.532 61.831 62.300 0.104 0.000 0.877 359 V CB 1.501 33.371 31.823 0.077 0.000 0.996 359 V HN 0.759 nan 8.190 nan 0.000 0.425 360 I N 4.512 125.177 120.570 0.158 0.000 2.389 360 I HA 0.503 4.674 4.170 0.003 0.000 0.288 360 I C -0.707 175.432 176.117 0.037 0.000 0.999 360 I CA -0.821 60.491 61.300 0.021 0.000 1.129 360 I CB 2.059 40.077 38.000 0.030 0.000 1.288 360 I HN 0.261 nan 8.210 nan 0.000 0.444 361 V N 6.701 126.553 119.914 -0.103 0.000 2.398 361 V HA 0.403 4.525 4.120 0.003 0.000 0.286 361 V C -0.162 175.894 176.094 -0.063 0.000 1.026 361 V CA -0.586 61.694 62.300 -0.033 0.000 0.868 361 V CB 1.818 33.631 31.823 -0.016 0.000 0.982 361 V HN 0.629 nan 8.190 nan 0.000 0.443 362 K N 5.588 126.005 120.400 0.028 0.000 2.545 362 K HA 0.644 4.965 4.320 0.003 0.000 0.252 362 K C -1.743 174.818 176.600 -0.066 0.000 0.948 362 K CA -0.561 55.773 56.287 0.077 0.000 0.827 362 K CB 1.339 33.939 32.500 0.167 0.000 1.128 362 K HN 0.607 nan 8.250 nan 0.000 0.429 363 L N 3.274 124.385 121.223 -0.188 0.000 2.325 363 L HA 0.509 4.850 4.340 0.003 0.000 0.281 363 L C -0.573 176.017 176.870 -0.467 0.000 1.004 363 L CA -0.541 54.001 54.840 -0.497 0.000 0.823 363 L CB 1.937 43.495 42.059 -0.836 0.000 1.236 363 L HN 0.676 nan 8.230 nan 0.000 0.415 364 S N 0.354 115.853 115.700 -0.335 0.000 2.811 364 S HA 0.642 5.114 4.470 0.003 0.000 0.311 364 S C -0.410 174.177 174.600 -0.021 0.000 1.152 364 S CA -0.740 57.380 58.200 -0.133 0.000 0.864 364 S CB 2.030 65.129 63.200 -0.170 0.000 1.226 364 S HN 0.572 nan 8.310 nan 0.000 0.541 365 S N -0.128 115.580 115.700 0.013 0.000 2.512 365 S HA 0.304 4.776 4.470 0.003 0.000 0.161 365 S C -0.916 173.660 174.600 -0.039 0.000 1.383 365 S CA -0.814 57.378 58.200 -0.014 0.000 1.248 365 S CB -0.353 62.859 63.200 0.019 0.000 1.488 365 S HN 0.580 nan 8.310 nan 0.000 0.382 366 W N 2.279 123.415 121.300 -0.274 0.000 2.187 366 W HA 0.253 4.914 4.660 0.003 0.000 0.348 366 W C -1.953 174.262 176.519 -0.508 0.000 1.282 366 W CA -1.892 54.971 57.345 -0.804 0.000 1.271 366 W CB -0.694 28.119 29.460 -1.077 0.000 1.170 366 W HN 0.270 nan 8.180 nan 0.000 0.583 367 P HA -0.135 nan 4.420 nan 0.000 0.218 367 P C -0.024 177.383 177.300 0.178 0.000 1.149 367 P CA 1.689 64.725 63.100 -0.105 0.000 0.817 367 P CB 0.320 31.965 31.700 -0.092 0.000 0.785 368 D N -1.617 118.916 120.400 0.222 0.000 2.181 368 D HA 0.158 4.800 4.640 0.003 0.000 0.248 368 D C -1.846 174.461 176.300 0.011 0.000 1.020 368 D CA -1.822 52.325 54.000 0.245 0.000 0.891 368 D CB 1.341 42.368 40.800 0.378 0.000 1.187 368 D HN -0.093 nan 8.370 nan 0.000 0.443 369 P HA -0.089 nan 4.420 nan 0.000 0.216 369 P C -0.429 176.968 177.300 0.162 0.000 1.153 369 P CA 1.138 63.913 63.100 -0.542 0.000 0.848 369 P CB 0.216 31.845 31.700 -0.118 0.000 0.787 370 Y N -1.217 119.214 120.300 0.218 0.000 2.465 370 Y HA 0.449 5.001 4.550 0.003 0.000 0.323 370 Y C -1.495 174.576 175.900 0.286 0.000 1.191 370 Y CA -0.670 57.655 58.100 0.374 0.000 1.082 370 Y CB 0.843 39.464 38.460 0.268 0.000 1.334 370 Y HN -0.180 nan 8.280 nan 0.000 0.449 371 T N 1.817 116.018 114.554 -0.589 0.000 2.868 371 T HA 0.234 4.586 4.350 0.003 0.000 0.306 371 T C 0.190 174.424 174.700 -0.775 0.000 1.224 371 T CA -0.647 61.092 62.100 -0.601 0.000 1.012 371 T CB 1.854 70.543 68.868 -0.298 0.000 1.221 371 T HN 0.708 nan 8.240 nan 0.000 0.499 372 E N 0.552 120.439 120.200 -0.521 0.000 2.160 372 E HA -0.236 4.116 4.350 0.003 0.000 0.195 372 E C 1.450 177.910 176.600 -0.233 0.000 0.991 372 E CA 1.847 58.053 56.400 -0.324 0.000 0.810 372 E CB -0.335 29.250 29.700 -0.192 0.000 0.742 372 E HN 0.882 nan 8.360 nan 0.000 0.466 373 H N -0.739 118.078 119.070 -0.422 0.000 2.267 373 H HA -0.148 4.409 4.556 0.003 0.000 0.297 373 H C 1.902 176.933 175.328 -0.494 0.000 1.080 373 H CA 2.693 58.440 56.048 -0.501 0.000 1.278 373 H CB -0.772 28.549 29.762 -0.735 0.000 1.365 373 H HN 0.183 nan 8.280 nan 0.000 0.489 374 W N -0.166 120.769 121.300 -0.608 0.000 2.358 374 W HA -0.197 4.464 4.660 0.003 0.000 0.303 374 W C 2.903 179.017 176.519 -0.675 0.000 1.208 374 W CA 0.932 57.650 57.345 -1.045 0.000 1.274 374 W CB -0.421 27.850 29.460 -1.983 0.000 1.138 374 W HN 0.375 nan 8.180 nan 0.000 0.515 375 H N 1.189 120.121 119.070 -0.229 0.000 2.319 375 H HA -0.185 4.373 4.556 0.003 0.000 0.299 375 H C 2.326 177.655 175.328 0.001 0.000 1.092 375 H CA 2.253 58.346 56.048 0.075 0.000 1.302 375 H CB -0.227 29.627 29.762 0.152 0.000 1.373 375 H HN 0.119 nan 8.280 nan 0.000 0.497 376 R N 0.226 120.765 120.500 0.064 0.000 2.073 376 R HA -0.094 4.248 4.340 0.003 0.000 0.234 376 R C 2.826 179.067 176.300 -0.098 0.000 1.134 376 R CA 1.412 57.499 56.100 -0.022 0.000 0.952 376 R CB -0.197 30.047 30.300 -0.093 0.000 0.850 376 R HN 0.304 nan 8.270 nan 0.000 0.433 377 L N 0.407 121.519 121.223 -0.185 0.000 2.017 377 L HA -0.198 4.143 4.340 0.003 0.000 0.208 377 L C 2.813 179.642 176.870 -0.070 0.000 1.073 377 L CA 1.604 56.349 54.840 -0.159 0.000 0.745 377 L CB -0.493 41.432 42.059 -0.224 0.000 0.894 377 L HN 0.323 nan 8.230 nan 0.000 0.432 378 Q N 0.302 120.103 119.800 0.002 0.000 2.050 378 Q HA -0.200 4.142 4.340 0.003 0.000 0.202 378 Q C 2.032 178.009 176.000 -0.040 0.000 0.980 378 Q CA 1.738 57.590 55.803 0.081 0.000 0.840 378 Q CB 0.012 28.948 28.738 0.330 0.000 0.898 378 Q HN 0.376 nan 8.270 nan 0.000 0.424 379 N N -0.531 118.135 118.700 -0.058 0.000 2.309 379 N HA -0.090 4.651 4.740 0.003 0.000 0.182 379 N C 1.579 177.027 175.510 -0.102 0.000 1.018 379 N CA 1.204 54.208 53.050 -0.075 0.000 0.876 379 N CB -0.438 38.063 38.487 0.024 0.000 0.972 379 N HN 0.444 nan 8.380 nan 0.000 0.434 380 G N 1.229 109.978 108.800 -0.085 0.000 2.422 380 G HA2 -0.149 3.812 3.960 0.003 0.000 0.218 380 G HA3 -0.149 3.812 3.960 0.003 0.000 0.218 380 G C 1.677 176.512 174.900 -0.109 0.000 1.146 380 G CA 0.277 45.328 45.100 -0.082 0.000 0.769 380 G HN 0.248 nan 8.290 nan 0.000 0.547 381 I N 0.289 120.779 120.570 -0.134 0.000 2.202 381 I HA -0.092 4.080 4.170 0.003 0.000 0.242 381 I C 2.684 178.683 176.117 -0.196 0.000 1.091 381 I CA 0.634 61.840 61.300 -0.156 0.000 1.368 381 I CB -0.199 37.701 38.000 -0.167 0.000 1.058 381 I HN 0.119 nan 8.210 nan 0.000 0.410 382 L N 0.145 121.168 121.223 -0.333 0.000 2.046 382 L HA -0.215 4.127 4.340 0.003 0.000 0.208 382 L C 2.501 179.052 176.870 -0.531 0.000 1.077 382 L CA 1.314 55.759 54.840 -0.658 0.000 0.747 382 L CB -0.534 40.712 42.059 -1.354 0.000 0.896 382 L HN 0.261 nan 8.230 nan 0.000 0.432 383 L N -0.682 120.360 121.223 -0.301 0.000 2.056 383 L HA -0.181 4.160 4.340 0.003 0.000 0.207 383 L C 2.224 179.098 176.870 0.006 0.000 1.078 383 L CA 0.939 55.772 54.840 -0.013 0.000 0.749 383 L CB -0.566 41.544 42.059 0.084 0.000 0.901 383 L HN 0.229 nan 8.230 nan 0.000 0.433 384 D N -0.269 120.108 120.400 -0.038 0.000 2.117 384 D HA -0.145 4.497 4.640 0.003 0.000 0.197 384 D C 2.343 178.642 176.300 -0.002 0.000 0.987 384 D CA 1.065 55.054 54.000 -0.018 0.000 0.829 384 D CB -0.169 40.605 40.800 -0.043 0.000 0.961 384 D HN 0.056 nan 8.370 nan 0.000 0.460 385 V N 0.682 120.588 119.914 -0.014 0.000 2.343 385 V HA -0.209 3.913 4.120 0.003 0.000 0.247 385 V C 2.463 178.593 176.094 0.060 0.000 1.051 385 V CA 1.589 63.912 62.300 0.038 0.000 1.036 385 V CB -0.478 31.401 31.823 0.093 0.000 0.654 385 V HN 0.140 nan 8.190 nan 0.000 0.451 386 S N -0.242 115.501 115.700 0.071 0.000 2.359 386 S HA -0.220 4.252 4.470 0.003 0.000 0.224 386 S C 2.091 176.758 174.600 0.110 0.000 1.035 386 S CA 1.648 59.937 58.200 0.148 0.000 1.018 386 S CB -0.334 63.038 63.200 0.286 0.000 0.876 386 S HN 0.540 nan 8.310 nan 0.000 0.448 387 R N 1.205 121.759 120.500 0.090 0.000 2.120 387 R HA 0.040 4.382 4.340 0.003 0.000 0.234 387 R C 2.428 178.759 176.300 0.051 0.000 1.123 387 R CA 1.102 57.243 56.100 0.068 0.000 0.975 387 R CB -0.440 29.894 30.300 0.057 0.000 0.866 387 R HN 0.399 nan 8.270 nan 0.000 0.446 388 A N 0.814 123.662 122.820 0.046 0.000 2.125 388 A HA -0.071 4.251 4.320 0.003 0.000 0.219 388 A C 1.895 179.504 177.584 0.042 0.000 1.156 388 A CA 0.992 53.051 52.037 0.038 0.000 0.671 388 A CB -0.284 18.736 19.000 0.035 0.000 0.794 388 A HN 0.200 nan 8.150 nan 0.000 0.459 389 L N -0.411 120.843 121.223 0.052 0.000 2.558 389 L HA 0.062 4.403 4.340 0.003 0.000 0.225 389 L C -0.162 176.734 176.870 0.044 0.000 1.128 389 L CA -0.347 54.523 54.840 0.050 0.000 0.868 389 L CB -0.266 41.829 42.059 0.060 0.000 1.006 389 L HN 0.151 nan 8.230 nan 0.000 0.454 390 D N 1.391 121.817 120.400 0.044 0.000 2.399 390 D HA 0.210 4.852 4.640 0.003 0.000 0.241 390 D C 0.397 176.714 176.300 0.029 0.000 1.133 390 D CA 0.199 54.221 54.000 0.037 0.000 0.890 390 D CB 1.151 41.973 40.800 0.037 0.000 1.201 390 D HN 0.068 nan 8.370 nan 0.000 0.432 391 A N 1.459 124.293 122.820 0.024 0.000 2.445 391 A HA 0.394 4.715 4.320 0.003 0.000 0.242 391 A C 0.093 177.688 177.584 0.019 0.000 1.075 391 A CA -0.176 51.873 52.037 0.020 0.000 0.777 391 A CB 0.666 19.676 19.000 0.017 0.000 1.013 391 A HN 0.353 nan 8.150 nan 0.000 0.493 392 V N 0.000 119.924 119.914 0.016 0.000 2.409 392 V HA 0.000 4.122 4.120 0.003 0.000 0.244 392 V CA 0.000 62.309 62.300 0.015 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