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 1rg9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKHLFTSESV SEGHPDKIAD QISDAVLDAI LEQDPKARVA CETYVKTGMV DATA SEQUENCE LVGGEITTSA WVDIEEITRN TVREIGYVHS DMGFDANSCA VLSAIGKQSP DATA SEQUENCE DINQGVDRAD PLEQGAGDQG LMFGYATNET DVLMPAPITY AHRLVQRQAE DATA SEQUENCE VRKNGTLPWL RPDAKSQVTF QYDDGKIVGI DAVVLSTQHS EEIDQKSLQE DATA SEQUENCE AVMEEIIKPI LPAEWLTSAT KFFINPTGRF VIGGPMGDCG LTGRKIIVDT DATA SEQUENCE YGGMARHGGG AFSGKDPSKV DRSAAYAARY VAKNIVAAGL ADRCEIQVSY DATA SEQUENCE AIGVAEPTSI MVETFGTEKV PSEQLTLLVR EFFDLRPYGL IQMLDLLHPI DATA SEQUENCE YKETAAYGHF GREHFPWEKT DKAQLLRDAA GLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.674 177.584 0.150 0.000 1.274 1 A CA 0.000 52.092 52.037 0.092 0.000 0.836 1 A CB 0.000 19.037 19.000 0.062 0.000 0.831 2 K N 1.816 122.291 120.400 0.125 0.000 2.143 2 K HA 0.549 4.866 4.320 -0.004 0.000 0.272 2 K C -0.878 175.846 176.600 0.206 0.000 1.001 2 K CA -0.201 56.161 56.287 0.124 0.000 0.915 2 K CB 0.927 33.466 32.500 0.064 0.000 1.047 2 K HN 0.837 nan 8.250 nan 0.000 0.458 3 H N 0.746 119.870 119.070 0.090 0.000 3.005 3 H HA 0.254 4.807 4.556 -0.004 0.000 0.311 3 H C -1.783 173.637 175.328 0.154 0.000 1.366 3 H CA -0.845 55.258 56.048 0.092 0.000 1.210 3 H CB 0.557 30.357 29.762 0.063 0.000 1.894 3 H HN 0.366 nan 8.280 nan 0.000 0.520 4 L N 2.168 123.474 121.223 0.138 0.000 2.317 4 L HA 0.498 4.835 4.340 -0.004 0.000 0.281 4 L C -1.021 176.009 176.870 0.265 0.000 1.024 4 L CA -0.887 54.032 54.840 0.131 0.000 0.810 4 L CB 1.587 43.697 42.059 0.086 0.000 1.240 4 L HN 0.464 nan 8.230 nan 0.000 0.427 5 F N 1.522 121.564 119.950 0.155 0.000 2.539 5 F HA 0.533 5.058 4.527 -0.004 0.000 0.318 5 F C -0.406 175.500 175.800 0.178 0.000 1.135 5 F CA -0.188 57.898 58.000 0.143 0.000 0.915 5 F CB 1.966 41.007 39.000 0.067 0.000 1.176 5 F HN 0.313 nan 8.300 nan 0.000 0.440 6 T N 3.725 117.996 114.554 -0.472 0.000 2.856 6 T HA 0.657 5.004 4.350 -0.004 0.000 0.283 6 T C -0.777 173.753 174.700 -0.283 0.000 1.008 6 T CA -0.686 61.297 62.100 -0.195 0.000 0.997 6 T CB 1.753 70.534 68.868 -0.145 0.000 0.992 6 T HN 0.532 nan 8.240 nan 0.000 0.454 7 S N 1.070 116.795 115.700 0.042 0.000 2.667 7 S HA 0.745 5.213 4.470 -0.004 0.000 0.292 7 S C -1.140 173.502 174.600 0.071 0.000 1.126 7 S CA -1.008 57.238 58.200 0.077 0.000 0.881 7 S CB 1.842 65.183 63.200 0.234 0.000 1.132 7 S HN 0.902 nan 8.310 nan 0.000 0.492 8 E N -0.530 119.691 120.200 0.034 0.000 2.433 8 E HA 0.810 5.157 4.350 -0.004 0.000 0.278 8 E C -1.167 175.422 176.600 -0.017 0.000 0.976 8 E CA -0.828 55.586 56.400 0.023 0.000 0.793 8 E CB 1.800 31.500 29.700 -0.001 0.000 1.311 8 E HN 0.331 nan 8.360 nan 0.000 0.460 9 S N -0.295 115.411 115.700 0.011 0.000 2.638 9 S HA 0.728 5.196 4.470 -0.004 0.000 0.274 9 S C -1.602 173.027 174.600 0.049 0.000 1.157 9 S CA -0.301 57.910 58.200 0.018 0.000 0.826 9 S CB 1.771 64.998 63.200 0.046 0.000 1.139 9 S HN 0.958 nan 8.310 nan 0.000 0.474 10 V N 0.701 120.642 119.914 0.044 0.000 2.841 10 V HA 0.874 4.991 4.120 -0.004 0.000 0.310 10 V C 0.171 176.290 176.094 0.043 0.000 1.090 10 V CA -0.714 61.584 62.300 -0.004 0.000 0.930 10 V CB 1.133 32.788 31.823 -0.281 0.000 1.014 10 V HN 1.010 nan 8.190 nan 0.000 0.425 11 S N 1.810 117.585 115.700 0.125 0.000 2.596 11 S HA 0.141 4.608 4.470 -0.004 0.000 0.260 11 S C 0.957 175.547 174.600 -0.016 0.000 1.336 11 S CA 0.519 58.804 58.200 0.141 0.000 0.993 11 S CB 0.579 63.889 63.200 0.182 0.000 0.923 11 S HN 1.151 nan 8.310 nan 0.000 0.567 12 E N 0.484 120.655 120.200 -0.048 0.000 2.409 12 E HA 0.020 4.367 4.350 -0.004 0.000 0.198 12 E C 1.420 178.046 176.600 0.043 0.000 1.024 12 E CA 0.783 57.129 56.400 -0.090 0.000 0.861 12 E CB -0.745 28.962 29.700 0.012 0.000 0.788 12 E HN 0.793 nan 8.360 nan 0.000 0.521 13 G N 0.812 109.667 108.800 0.091 0.000 2.985 13 G HA2 -0.132 3.825 3.960 -0.004 0.000 0.209 13 G HA3 -0.132 3.825 3.960 -0.004 0.000 0.209 13 G C 0.299 175.325 174.900 0.210 0.000 1.165 13 G CA -0.321 44.860 45.100 0.135 0.000 0.776 13 G HN 0.282 nan 8.290 nan 0.000 0.541 14 H N 1.258 120.371 119.070 0.072 0.000 2.722 14 H HA 0.137 4.689 4.556 -0.006 0.000 0.328 14 H C -1.472 173.855 175.328 -0.002 0.000 1.067 14 H CA -1.483 54.600 56.048 0.058 0.000 1.447 14 H CB 2.079 31.864 29.762 0.039 0.000 1.469 14 H HN -0.086 nan 8.280 nan 0.000 0.544 15 P HA -0.216 nan 4.420 nan 0.000 0.217 15 P C 1.056 178.290 177.300 -0.110 0.000 1.162 15 P CA 1.512 64.438 63.100 -0.290 0.000 0.901 15 P CB 0.380 31.847 31.700 -0.388 0.000 0.793 16 D N -0.983 119.457 120.400 0.068 0.000 2.104 16 D HA -0.161 4.477 4.640 -0.004 0.000 0.194 16 D C 1.913 178.276 176.300 0.106 0.000 0.994 16 D CA 1.243 55.327 54.000 0.140 0.000 0.830 16 D CB -0.494 40.457 40.800 0.252 0.000 0.959 16 D HN 0.005 nan 8.370 nan 0.000 0.452 17 K N 0.618 121.119 120.400 0.167 0.000 2.097 17 K HA 0.007 4.324 4.320 -0.004 0.000 0.206 17 K C 2.241 178.857 176.600 0.028 0.000 1.049 17 K CA 0.242 56.562 56.287 0.056 0.000 0.933 17 K CB -0.649 31.859 32.500 0.013 0.000 0.717 17 K HN 0.271 nan 8.250 nan 0.000 0.442 18 I N 0.484 121.064 120.570 0.016 0.000 2.163 18 I HA -0.347 3.821 4.170 -0.004 0.000 0.243 18 I C 2.211 178.320 176.117 -0.013 0.000 1.085 18 I CA 1.356 62.645 61.300 -0.018 0.000 1.347 18 I CB -0.390 37.547 38.000 -0.104 0.000 1.044 18 I HN 0.074 nan 8.210 nan 0.000 0.408 19 A N 0.702 123.509 122.820 -0.023 0.000 1.849 19 A HA -0.307 4.010 4.320 -0.004 0.000 0.217 19 A C 2.019 179.619 177.584 0.026 0.000 1.202 19 A CA 2.375 54.409 52.037 -0.003 0.000 0.629 19 A CB -0.921 18.071 19.000 -0.014 0.000 0.834 19 A HN 0.357 nan 8.150 nan 0.000 0.447 20 D N -0.386 120.034 120.400 0.034 0.000 2.154 20 D HA -0.214 4.423 4.640 -0.004 0.000 0.190 20 D C 2.271 178.610 176.300 0.065 0.000 1.003 20 D CA 1.869 55.904 54.000 0.058 0.000 0.849 20 D CB -0.501 40.341 40.800 0.070 0.000 0.942 20 D HN 0.639 nan 8.370 nan 0.000 0.446 21 Q N -0.001 119.829 119.800 0.050 0.000 2.045 21 Q HA -0.157 4.181 4.340 -0.004 0.000 0.206 21 Q C 2.638 178.676 176.000 0.064 0.000 0.991 21 Q CA 0.915 56.752 55.803 0.056 0.000 0.851 21 Q CB -0.226 28.538 28.738 0.043 0.000 0.911 21 Q HN 0.427 nan 8.270 nan 0.000 0.418 22 I N 0.828 121.430 120.570 0.054 0.000 2.127 22 I HA -0.283 3.885 4.170 -0.004 0.000 0.241 22 I C 2.487 178.640 176.117 0.061 0.000 1.075 22 I CA 1.131 62.466 61.300 0.059 0.000 1.334 22 I CB -0.568 37.464 38.000 0.053 0.000 1.040 22 I HN 0.147 nan 8.210 nan 0.000 0.405 23 S N 0.525 116.259 115.700 0.056 0.000 2.359 23 S HA -0.238 4.230 4.470 -0.004 0.000 0.223 23 S C 1.586 176.222 174.600 0.060 0.000 1.039 23 S CA 1.806 60.037 58.200 0.052 0.000 1.042 23 S CB -0.341 62.887 63.200 0.046 0.000 0.915 23 S HN 0.421 nan 8.310 nan 0.000 0.439 24 D N 0.786 121.235 120.400 0.082 0.000 2.312 24 D HA 0.144 4.781 4.640 -0.004 0.000 0.211 24 D C 1.846 178.215 176.300 0.116 0.000 0.964 24 D CA 0.717 54.785 54.000 0.112 0.000 0.877 24 D CB -0.228 40.668 40.800 0.159 0.000 0.924 24 D HN 0.375 nan 8.370 nan 0.000 0.515 25 A N 0.059 122.935 122.820 0.093 0.000 1.929 25 A HA -0.069 4.249 4.320 -0.004 0.000 0.216 25 A C 2.421 180.051 177.584 0.078 0.000 1.176 25 A CA 0.679 52.768 52.037 0.086 0.000 0.628 25 A CB -0.454 18.592 19.000 0.077 0.000 0.816 25 A HN 0.128 nan 8.150 nan 0.000 0.444 26 V N -0.112 119.842 119.914 0.067 0.000 2.307 26 V HA -0.220 3.897 4.120 -0.004 0.000 0.245 26 V C 2.510 178.635 176.094 0.052 0.000 1.045 26 V CA 1.938 64.270 62.300 0.054 0.000 1.024 26 V CB -0.701 31.147 31.823 0.042 0.000 0.651 26 V HN 0.641 nan 8.190 nan 0.000 0.449 27 L N 0.282 121.538 121.223 0.056 0.000 1.989 27 L HA -0.220 4.118 4.340 -0.004 0.000 0.211 27 L C 2.141 179.065 176.870 0.091 0.000 1.071 27 L CA 2.354 57.227 54.840 0.056 0.000 0.749 27 L CB -0.853 41.233 42.059 0.046 0.000 0.890 27 L HN 0.285 nan 8.230 nan 0.000 0.431 28 D N 0.078 120.555 120.400 0.128 0.000 2.106 28 D HA -0.238 4.400 4.640 -0.004 0.000 0.191 28 D C 2.227 178.578 176.300 0.086 0.000 0.997 28 D CA 1.852 55.930 54.000 0.130 0.000 0.834 28 D CB -0.483 40.390 40.800 0.122 0.000 0.956 28 D HN 0.545 nan 8.370 nan 0.000 0.448 29 A N 0.623 123.487 122.820 0.073 0.000 1.892 29 A HA -0.213 4.104 4.320 -0.004 0.000 0.218 29 A C 2.468 180.082 177.584 0.050 0.000 1.188 29 A CA 1.409 53.483 52.037 0.061 0.000 0.631 29 A CB -0.871 18.165 19.000 0.060 0.000 0.822 29 A HN 0.258 nan 8.150 nan 0.000 0.447 30 I N -0.569 120.025 120.570 0.040 0.000 2.113 30 I HA -0.270 3.898 4.170 -0.004 0.000 0.238 30 I C 2.486 178.613 176.117 0.017 0.000 1.070 30 I CA 1.334 62.643 61.300 0.016 0.000 1.332 30 I CB -0.401 37.596 38.000 -0.005 0.000 1.044 30 I HN 0.312 nan 8.210 nan 0.000 0.402 31 L N 0.262 121.504 121.223 0.032 0.000 2.043 31 L HA -0.274 4.063 4.340 -0.004 0.000 0.212 31 L C 2.667 179.545 176.870 0.015 0.000 1.075 31 L CA 1.404 56.261 54.840 0.028 0.000 0.752 31 L CB -0.687 41.416 42.059 0.074 0.000 0.891 31 L HN 0.351 nan 8.230 nan 0.000 0.432 32 E N -0.115 120.106 120.200 0.034 0.000 2.147 32 E HA -0.314 4.033 4.350 -0.004 0.000 0.199 32 E C 2.127 178.740 176.600 0.021 0.000 1.005 32 E CA 1.766 58.185 56.400 0.031 0.000 0.810 32 E CB 0.039 29.767 29.700 0.046 0.000 0.736 32 E HN 0.554 nan 8.360 nan 0.000 0.460 33 Q N -0.444 119.370 119.800 0.024 0.000 2.250 33 Q HA -0.079 4.258 4.340 -0.004 0.000 0.200 33 Q C -0.237 175.768 176.000 0.008 0.000 0.941 33 Q CA 0.798 56.617 55.803 0.026 0.000 0.872 33 Q CB 0.545 29.307 28.738 0.040 0.000 0.965 33 Q HN -0.017 nan 8.270 nan 0.000 0.480 34 D N -1.319 119.077 120.400 -0.007 0.000 2.478 34 D HA 0.158 4.795 4.640 -0.004 0.000 0.240 34 D C -2.396 173.887 176.300 -0.028 0.000 1.364 34 D CA -1.927 52.061 54.000 -0.020 0.000 0.987 34 D CB 1.681 42.464 40.800 -0.028 0.000 1.328 34 D HN -0.190 nan 8.370 nan 0.000 0.584 35 P HA -0.012 nan 4.420 nan 0.000 0.221 35 P C 0.722 178.000 177.300 -0.036 0.000 1.150 35 P CA 0.745 63.808 63.100 -0.062 0.000 0.800 35 P CB 0.301 31.926 31.700 -0.125 0.000 0.787 36 K N -0.535 119.851 120.400 -0.024 0.000 2.469 36 K HA 0.309 4.626 4.320 -0.004 0.000 0.201 36 K C 0.387 176.979 176.600 -0.013 0.000 1.028 36 K CA -0.426 55.856 56.287 -0.008 0.000 1.170 36 K CB -0.035 32.472 32.500 0.012 0.000 0.874 36 K HN 0.048 nan 8.250 nan 0.000 0.507 37 A N 1.066 123.870 122.820 -0.026 0.000 2.425 37 A HA 0.255 4.572 4.320 -0.004 0.000 0.242 37 A C -0.229 177.331 177.584 -0.040 0.000 1.077 37 A CA -0.008 52.007 52.037 -0.038 0.000 0.781 37 A CB 0.334 19.307 19.000 -0.044 0.000 1.020 37 A HN 0.208 nan 8.150 nan 0.000 0.494 38 R N 0.445 120.918 120.500 -0.045 0.000 2.275 38 R HA 0.508 4.846 4.340 -0.004 0.000 0.326 38 R C -1.365 174.902 176.300 -0.055 0.000 0.973 38 R CA -0.211 55.861 56.100 -0.047 0.000 0.854 38 R CB 1.267 31.545 30.300 -0.036 0.000 1.156 38 R HN 0.370 nan 8.270 nan 0.000 0.487 39 V N 2.056 121.933 119.914 -0.062 0.000 2.378 39 V HA 0.714 4.832 4.120 -0.004 0.000 0.288 39 V C -0.277 175.780 176.094 -0.062 0.000 1.016 39 V CA -0.881 61.384 62.300 -0.058 0.000 0.840 39 V CB 1.797 33.589 31.823 -0.052 0.000 0.994 39 V HN 0.761 nan 8.190 nan 0.000 0.431 40 A N 3.924 126.715 122.820 -0.049 0.000 2.842 40 A HA 0.503 4.820 4.320 -0.004 0.000 0.339 40 A C -0.386 177.181 177.584 -0.028 0.000 1.177 40 A CA -0.286 51.724 52.037 -0.044 0.000 0.797 40 A CB 0.540 19.515 19.000 -0.041 0.000 1.094 40 A HN 0.835 nan 8.150 nan 0.000 0.474 41 C N 3.009 122.296 119.300 -0.021 0.000 2.255 41 C HA 0.650 5.107 4.460 -0.004 0.000 0.326 41 C C -0.504 174.491 174.990 0.009 0.000 1.258 41 C CA -0.408 58.608 59.018 -0.004 0.000 1.676 41 C CB -0.091 27.651 27.740 0.002 0.000 2.314 41 C HN 0.718 nan 8.230 nan 0.000 0.509 42 E N 4.293 124.503 120.200 0.017 0.000 2.158 42 E HA 0.379 4.726 4.350 -0.004 0.000 0.271 42 E C -0.467 176.167 176.600 0.056 0.000 0.911 42 E CA -0.113 56.306 56.400 0.032 0.000 0.767 42 E CB 1.940 31.659 29.700 0.030 0.000 1.120 42 E HN 0.692 nan 8.360 nan 0.000 0.405 43 T N 2.258 116.852 114.554 0.066 0.000 2.823 43 T HA 0.362 4.710 4.350 -0.004 0.000 0.279 43 T C -0.879 173.901 174.700 0.132 0.000 0.998 43 T CA -0.519 61.635 62.100 0.090 0.000 0.994 43 T CB 0.813 69.718 68.868 0.063 0.000 0.960 43 T HN 0.327 nan 8.240 nan 0.000 0.448 44 Y N 2.432 122.737 120.300 0.009 0.000 2.341 44 Y HA 0.599 5.143 4.550 -0.010 0.000 0.338 44 Y C -1.158 174.748 175.900 0.011 0.000 0.965 44 Y CA -0.780 57.324 58.100 0.005 0.000 1.108 44 Y CB 1.093 39.558 38.460 0.008 0.000 1.180 44 Y HN 0.434 nan 8.280 nan 0.000 0.458 45 V N 6.638 126.464 119.914 -0.146 0.000 2.531 45 V HA 0.577 4.694 4.120 -0.004 0.000 0.301 45 V C -0.499 175.505 176.094 -0.150 0.000 1.034 45 V CA -0.989 61.261 62.300 -0.083 0.000 0.865 45 V CB 1.539 33.256 31.823 -0.177 0.000 0.995 45 V HN 0.708 nan 8.190 nan 0.000 0.424 46 K N 1.112 121.550 120.400 0.062 0.000 2.430 46 K HA 0.446 4.764 4.320 -0.004 0.000 0.268 46 K C 1.396 178.144 176.600 0.247 0.000 1.043 46 K CA 0.168 56.502 56.287 0.079 0.000 0.899 46 K CB 2.167 34.733 32.500 0.111 0.000 1.472 46 K HN 0.808 nan 8.250 nan 0.000 0.451 47 T N -1.587 113.063 114.554 0.160 0.000 2.582 47 T HA -0.285 4.063 4.350 -0.004 0.000 0.246 47 T C 1.339 176.102 174.700 0.105 0.000 1.236 47 T CA 2.266 64.459 62.100 0.155 0.000 1.125 47 T CB -0.622 68.288 68.868 0.070 0.000 0.837 47 T HN 0.750 nan 8.240 nan 0.000 0.458 48 G N 1.476 110.284 108.800 0.013 0.000 3.839 48 G HA2 0.579 4.536 3.960 -0.004 0.000 0.286 48 G HA3 0.579 4.536 3.960 -0.004 0.000 0.286 48 G C 0.199 174.989 174.900 -0.182 0.000 1.005 48 G CA 0.062 45.035 45.100 -0.213 0.000 0.824 48 G HN 0.871 nan 8.290 nan 0.000 0.489 49 M N -1.211 118.426 119.600 0.062 0.000 2.704 49 M HA 0.861 5.339 4.480 -0.004 0.000 0.284 49 M C -2.104 174.386 176.300 0.318 0.000 1.275 49 M CA -0.945 54.434 55.300 0.132 0.000 0.811 49 M CB 2.621 35.286 32.600 0.108 0.000 1.741 49 M HN -0.210 nan 8.290 nan 0.000 0.458 50 V N 1.897 121.948 119.914 0.228 0.000 2.655 50 V HA 0.456 4.574 4.120 -0.004 0.000 0.301 50 V C -1.218 174.968 176.094 0.154 0.000 1.082 50 V CA -0.583 61.846 62.300 0.215 0.000 0.899 50 V CB 2.025 33.979 31.823 0.218 0.000 1.014 50 V HN 0.792 nan 8.190 nan 0.000 0.429 51 L N 5.720 127.042 121.223 0.165 0.000 2.294 51 L HA 0.647 4.985 4.340 -0.004 0.000 0.283 51 L C -0.954 175.978 176.870 0.103 0.000 1.015 51 L CA -0.530 54.383 54.840 0.122 0.000 0.831 51 L CB 1.677 43.807 42.059 0.118 0.000 1.217 51 L HN 0.482 nan 8.230 nan 0.000 0.420 52 V N 4.498 124.455 119.914 0.072 0.000 2.347 52 V HA 0.788 4.906 4.120 -0.004 0.000 0.280 52 V C 0.529 176.646 176.094 0.038 0.000 1.021 52 V CA -0.310 62.025 62.300 0.058 0.000 0.847 52 V CB 0.977 32.832 31.823 0.054 0.000 0.990 52 V HN 0.903 nan 8.190 nan 0.000 0.444 53 G N 2.136 110.955 108.800 0.031 0.000 2.911 53 G HA2 0.911 4.868 3.960 -0.004 0.000 0.299 53 G HA3 0.911 4.868 3.960 -0.004 0.000 0.299 53 G C -0.156 174.748 174.900 0.007 0.000 1.283 53 G CA 0.083 45.191 45.100 0.014 0.000 0.805 53 G HN 1.442 nan 8.290 nan 0.000 0.548 54 G N -0.935 107.863 108.800 -0.003 0.000 2.384 54 G HA2 0.395 4.353 3.960 -0.004 0.000 0.204 54 G HA3 0.395 4.353 3.960 -0.004 0.000 0.204 54 G C -1.036 173.854 174.900 -0.016 0.000 1.237 54 G CA 0.127 45.222 45.100 -0.009 0.000 1.060 54 G HN 1.305 nan 8.290 nan 0.000 0.514 55 E N -0.020 120.167 120.200 -0.022 0.000 2.199 55 E HA 0.713 5.060 4.350 -0.004 0.000 0.265 55 E C -0.891 175.687 176.600 -0.036 0.000 0.882 55 E CA -0.724 55.659 56.400 -0.029 0.000 0.759 55 E CB 2.232 31.915 29.700 -0.028 0.000 1.148 55 E HN 0.702 nan 8.360 nan 0.000 0.412 56 I N 1.640 122.183 120.570 -0.045 0.000 2.499 56 I HA 0.253 4.421 4.170 -0.004 0.000 0.288 56 I C -0.806 175.268 176.117 -0.073 0.000 1.048 56 I CA -0.569 60.696 61.300 -0.057 0.000 1.062 56 I CB 2.514 40.478 38.000 -0.061 0.000 1.238 56 I HN 0.368 nan 8.210 nan 0.000 0.426 57 T N 3.549 118.058 114.554 -0.074 0.000 2.934 57 T HA 0.427 4.775 4.350 -0.004 0.000 0.328 57 T C -0.438 174.207 174.700 -0.092 0.000 1.068 57 T CA -0.385 61.666 62.100 -0.082 0.000 1.018 57 T CB 1.195 70.028 68.868 -0.059 0.000 1.009 57 T HN 0.674 nan 8.240 nan 0.000 0.471 58 T N 0.250 114.724 114.554 -0.134 0.000 2.843 58 T HA 0.505 4.853 4.350 -0.004 0.000 0.302 58 T C 0.904 175.480 174.700 -0.207 0.000 1.232 58 T CA -0.254 61.761 62.100 -0.141 0.000 1.009 58 T CB 1.500 70.287 68.868 -0.134 0.000 1.254 58 T HN 0.337 nan 8.240 nan 0.000 0.504 59 S N 0.959 116.558 115.700 -0.167 0.000 2.556 59 S HA 0.517 4.984 4.470 -0.004 0.000 0.216 59 S C 0.937 175.393 174.600 -0.239 0.000 0.970 59 S CA 0.121 58.215 58.200 -0.178 0.000 0.912 59 S CB -0.162 63.003 63.200 -0.058 0.000 0.790 59 S HN 0.981 nan 8.310 nan 0.000 0.504 60 A N 0.908 123.591 122.820 -0.229 0.000 2.366 60 A HA 0.564 4.881 4.320 -0.004 0.000 0.249 60 A C -0.835 176.558 177.584 -0.317 0.000 1.084 60 A CA -0.495 51.453 52.037 -0.148 0.000 0.794 60 A CB 0.062 19.020 19.000 -0.069 0.000 1.034 60 A HN 0.671 nan 8.150 nan 0.000 0.491 61 W N 1.109 122.417 121.300 0.013 0.000 2.499 61 W HA 0.498 5.156 4.660 -0.003 0.000 0.320 61 W C -0.311 176.218 176.519 0.017 0.000 1.010 61 W CA -0.513 56.840 57.345 0.014 0.000 1.267 61 W CB 1.999 31.466 29.460 0.012 0.000 1.316 61 W HN 0.717 nan 8.180 nan 0.000 0.431 62 V N -0.279 119.760 119.914 0.208 0.000 3.074 62 V HA 0.615 4.732 4.120 -0.004 0.000 0.314 62 V C -1.055 175.121 176.094 0.138 0.000 1.117 62 V CA -0.929 61.455 62.300 0.140 0.000 1.014 62 V CB 2.295 34.164 31.823 0.076 0.000 1.057 62 V HN 0.343 nan 8.190 nan 0.000 0.438 63 D N 1.870 122.333 120.400 0.105 0.000 2.454 63 D HA 0.374 5.011 4.640 -0.004 0.000 0.225 63 D C 1.117 177.461 176.300 0.074 0.000 1.081 63 D CA -0.535 53.519 54.000 0.090 0.000 0.864 63 D CB 1.073 41.919 40.800 0.076 0.000 1.040 63 D HN 0.422 nan 8.370 nan 0.000 0.517 64 I N 2.929 123.541 120.570 0.070 0.000 2.163 64 I HA -0.239 3.929 4.170 -0.004 0.000 0.243 64 I C 2.153 178.308 176.117 0.063 0.000 1.085 64 I CA 1.163 62.500 61.300 0.062 0.000 1.347 64 I CB -1.060 36.974 38.000 0.056 0.000 1.044 64 I HN 0.590 nan 8.210 nan 0.000 0.408 65 E N 1.334 121.570 120.200 0.060 0.000 2.049 65 E HA -0.287 4.061 4.350 -0.004 0.000 0.198 65 E C 2.059 178.695 176.600 0.059 0.000 1.007 65 E CA 1.887 58.322 56.400 0.057 0.000 0.809 65 E CB -0.068 29.661 29.700 0.048 0.000 0.749 65 E HN 0.313 nan 8.360 nan 0.000 0.450 66 E N 0.525 120.759 120.200 0.057 0.000 2.038 66 E HA -0.148 4.199 4.350 -0.004 0.000 0.195 66 E C 2.058 178.695 176.600 0.061 0.000 1.000 66 E CA 1.399 57.833 56.400 0.056 0.000 0.803 66 E CB -0.307 29.425 29.700 0.052 0.000 0.750 66 E HN 0.420 nan 8.360 nan 0.000 0.448 67 I N 0.257 120.865 120.570 0.063 0.000 2.208 67 I HA -0.326 3.842 4.170 -0.004 0.000 0.245 67 I C 2.135 178.295 176.117 0.072 0.000 1.097 67 I CA 1.529 62.869 61.300 0.066 0.000 1.363 67 I CB -0.322 37.717 38.000 0.065 0.000 1.051 67 I HN 0.142 nan 8.210 nan 0.000 0.413 68 T N 0.272 114.871 114.554 0.075 0.000 2.668 68 T HA -0.142 4.206 4.350 -0.004 0.000 0.262 68 T C 2.027 176.787 174.700 0.100 0.000 1.045 68 T CA 1.094 63.246 62.100 0.087 0.000 1.152 68 T CB -0.261 68.661 68.868 0.090 0.000 0.864 68 T HN 0.250 nan 8.240 nan 0.000 0.419 69 R N 1.258 121.815 120.500 0.094 0.000 2.096 69 R HA -0.115 4.223 4.340 -0.004 0.000 0.240 69 R C 2.367 178.725 176.300 0.097 0.000 1.139 69 R CA 1.601 57.761 56.100 0.099 0.000 0.952 69 R CB -0.633 29.711 30.300 0.073 0.000 0.854 69 R HN 0.371 nan 8.270 nan 0.000 0.436 70 N N -0.069 118.679 118.700 0.079 0.000 2.120 70 N HA -0.113 4.625 4.740 -0.004 0.000 0.188 70 N C 1.769 177.327 175.510 0.080 0.000 1.024 70 N CA 1.659 54.753 53.050 0.073 0.000 0.852 70 N CB -0.650 37.874 38.487 0.062 0.000 1.003 70 N HN 0.189 nan 8.380 nan 0.000 0.424 71 T N 0.619 115.223 114.554 0.083 0.000 2.746 71 T HA -0.031 4.317 4.350 -0.004 0.000 0.267 71 T C 2.118 176.876 174.700 0.097 0.000 1.039 71 T CA 0.688 62.838 62.100 0.083 0.000 1.142 71 T CB -0.285 68.630 68.868 0.079 0.000 0.866 71 T HN -0.031 nan 8.240 nan 0.000 0.444 72 V N 1.085 121.071 119.914 0.120 0.000 2.307 72 V HA -0.123 3.994 4.120 -0.004 0.000 0.245 72 V C 2.658 178.853 176.094 0.168 0.000 1.045 72 V CA 1.627 64.023 62.300 0.160 0.000 1.024 72 V CB -0.508 31.452 31.823 0.228 0.000 0.651 72 V HN 0.339 nan 8.190 nan 0.000 0.449 73 R N -0.108 120.479 120.500 0.145 0.000 2.112 73 R HA -0.290 4.047 4.340 -0.004 0.000 0.242 73 R C 2.282 178.636 176.300 0.089 0.000 1.137 73 R CA 2.569 58.740 56.100 0.119 0.000 0.944 73 R CB -0.284 30.071 30.300 0.091 0.000 0.857 73 R HN 0.577 nan 8.270 nan 0.000 0.435 74 E N -0.045 120.201 120.200 0.077 0.000 2.118 74 E HA -0.193 4.155 4.350 -0.004 0.000 0.195 74 E C 1.960 178.592 176.600 0.054 0.000 0.992 74 E CA 1.565 58.000 56.400 0.059 0.000 0.804 74 E CB -0.104 29.631 29.700 0.060 0.000 0.741 74 E HN 0.369 nan 8.360 nan 0.000 0.458 75 I N -1.002 119.610 120.570 0.070 0.000 2.151 75 I HA -0.265 3.903 4.170 -0.004 0.000 0.243 75 I C 1.852 177.965 176.117 -0.008 0.000 1.080 75 I CA 1.660 62.994 61.300 0.056 0.000 1.339 75 I CB -0.005 38.053 38.000 0.097 0.000 1.039 75 I HN 0.397 nan 8.210 nan 0.000 0.409 76 G N -2.215 106.584 108.800 -0.003 0.000 3.033 76 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.208 76 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.208 76 G C -0.150 174.694 174.900 -0.093 0.000 1.006 76 G CA -0.641 44.401 45.100 -0.096 0.000 0.808 76 G HN 0.101 nan 8.290 nan 0.000 0.499 77 Y N 1.996 122.354 120.300 0.097 0.000 2.674 77 Y HA 0.379 4.927 4.550 -0.004 0.000 0.354 77 Y C 1.378 177.373 175.900 0.158 0.000 1.089 77 Y CA 0.686 58.876 58.100 0.149 0.000 1.444 77 Y CB 1.120 39.718 38.460 0.229 0.000 1.187 77 Y HN 0.372 nan 8.280 nan 0.000 0.523 78 V N -0.514 119.550 119.914 0.250 0.000 3.199 78 V HA 0.396 4.514 4.120 -0.004 0.000 0.331 78 V C -0.519 175.693 176.094 0.196 0.000 1.446 78 V CA -0.357 62.055 62.300 0.186 0.000 1.120 78 V CB -0.558 31.340 31.823 0.125 0.000 1.051 78 V HN 0.763 nan 8.190 nan 0.000 0.495 79 H N -0.338 118.807 119.070 0.124 0.000 3.079 79 H HA 0.462 5.015 4.556 -0.004 0.000 0.356 79 H C 1.107 176.493 175.328 0.097 0.000 1.221 79 H CA 0.340 56.440 56.048 0.086 0.000 1.185 79 H CB 2.451 32.256 29.762 0.071 0.000 1.882 79 H HN 0.074 nan 8.280 nan 0.000 0.543 80 S N 1.566 117.447 115.700 0.302 0.000 2.469 80 S HA -0.158 4.310 4.470 -0.004 0.000 0.238 80 S C 1.138 175.903 174.600 0.275 0.000 0.998 80 S CA 1.568 59.903 58.200 0.226 0.000 0.957 80 S CB -0.033 63.237 63.200 0.117 0.000 0.764 80 S HN 0.653 nan 8.310 nan 0.000 0.514 81 D N 2.434 123.070 120.400 0.393 0.000 2.149 81 D HA -0.059 4.578 4.640 -0.004 0.000 0.198 81 D C 1.737 178.090 176.300 0.087 0.000 0.990 81 D CA 1.463 55.503 54.000 0.066 0.000 0.839 81 D CB -0.350 40.245 40.800 -0.340 0.000 0.948 81 D HN 0.619 nan 8.370 nan 0.000 0.460 82 M N -1.977 117.724 119.600 0.169 0.000 2.561 82 M HA 0.303 4.781 4.480 -0.004 0.000 0.238 82 M C 1.460 177.947 176.300 0.311 0.000 1.131 82 M CA 0.608 56.050 55.300 0.236 0.000 1.046 82 M CB 0.783 33.557 32.600 0.289 0.000 1.532 82 M HN 0.067 nan 8.290 nan 0.000 0.497 83 G N 1.375 110.306 108.800 0.219 0.000 2.299 83 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.237 83 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.237 83 G C -0.135 174.855 174.900 0.148 0.000 1.027 83 G CA -0.248 44.945 45.100 0.154 0.000 0.619 83 G HN 0.454 nan 8.290 nan 0.000 0.513 84 F N 0.958 120.888 119.950 -0.033 0.000 2.613 84 F HA 0.631 5.156 4.527 -0.004 0.000 0.310 84 F C -1.618 174.229 175.800 0.078 0.000 1.085 84 F CA -0.620 57.312 58.000 -0.115 0.000 0.945 84 F CB 2.485 41.184 39.000 -0.503 0.000 1.298 84 F HN 0.024 nan 8.300 nan 0.000 0.455 85 D N 2.820 123.195 120.400 -0.041 0.000 2.763 85 D HA 0.436 5.074 4.640 -0.004 0.000 0.235 85 D C 0.247 176.572 176.300 0.042 0.000 1.334 85 D CA 0.045 54.095 54.000 0.083 0.000 0.950 85 D CB 1.913 42.717 40.800 0.007 0.000 1.433 85 D HN 0.663 nan 8.370 nan 0.000 0.580 86 A N 4.218 127.148 122.820 0.184 0.000 1.958 86 A HA -0.255 4.063 4.320 -0.004 0.000 0.221 86 A C 1.628 179.250 177.584 0.065 0.000 1.178 86 A CA 1.567 53.698 52.037 0.156 0.000 0.642 86 A CB -0.436 18.663 19.000 0.166 0.000 0.816 86 A HN 0.752 nan 8.150 nan 0.000 0.453 87 N N -0.128 118.593 118.700 0.036 0.000 2.250 87 N HA -0.084 4.654 4.740 -0.004 0.000 0.181 87 N C 1.461 176.955 175.510 -0.027 0.000 1.017 87 N CA 1.532 54.587 53.050 0.007 0.000 0.866 87 N CB -0.130 38.358 38.487 0.002 0.000 0.985 87 N HN 0.639 nan 8.380 nan 0.000 0.429 88 S N 0.195 115.859 115.700 -0.061 0.000 2.539 88 S HA 0.135 4.602 4.470 -0.004 0.000 0.221 88 S C 1.105 175.617 174.600 -0.147 0.000 0.987 88 S CA -0.790 57.356 58.200 -0.090 0.000 0.929 88 S CB -0.801 62.344 63.200 -0.092 0.000 0.832 88 S HN 0.420 nan 8.310 nan 0.000 0.492 89 C N 1.829 121.006 119.300 -0.204 0.000 2.500 89 C HA 0.884 5.342 4.460 -0.004 0.000 0.367 89 C C 0.818 175.719 174.990 -0.147 0.000 1.283 89 C CA -0.749 58.077 59.018 -0.320 0.000 2.456 89 C CB -0.179 27.188 27.740 -0.623 0.000 2.457 89 C HN 0.592 nan 8.230 nan 0.000 0.632 90 A N 1.533 124.281 122.820 -0.120 0.000 2.327 90 A HA 0.651 4.968 4.320 -0.004 0.000 0.283 90 A C -0.411 177.186 177.584 0.022 0.000 1.127 90 A CA -0.423 51.593 52.037 -0.034 0.000 0.810 90 A CB 0.348 19.334 19.000 -0.022 0.000 1.066 90 A HN 1.321 nan 8.150 nan 0.000 0.492 91 V N 4.210 124.144 119.914 0.033 0.000 2.409 91 V HA 0.335 4.453 4.120 -0.004 0.000 0.290 91 V C -0.402 175.720 176.094 0.047 0.000 1.017 91 V CA -0.402 61.933 62.300 0.058 0.000 0.841 91 V CB 0.989 32.847 31.823 0.059 0.000 1.003 91 V HN 0.744 nan 8.190 nan 0.000 0.426 92 L N 3.014 124.270 121.223 0.054 0.000 2.334 92 L HA 0.716 5.053 4.340 -0.004 0.000 0.272 92 L C 0.039 176.933 176.870 0.040 0.000 1.020 92 L CA -0.171 54.693 54.840 0.039 0.000 0.812 92 L CB 2.252 44.331 42.059 0.033 0.000 1.264 92 L HN 0.597 nan 8.230 nan 0.000 0.439 93 S N 1.128 116.845 115.700 0.029 0.000 2.614 93 S HA 0.678 5.146 4.470 -0.004 0.000 0.288 93 S C -0.391 174.217 174.600 0.014 0.000 1.137 93 S CA -0.451 57.765 58.200 0.026 0.000 0.992 93 S CB 1.929 65.148 63.200 0.031 0.000 1.026 93 S HN 0.672 nan 8.310 nan 0.000 0.486 94 A N 3.923 126.748 122.820 0.008 0.000 3.159 94 A HA 0.629 4.947 4.320 -0.004 0.000 0.330 94 A C -0.616 176.966 177.584 -0.003 0.000 1.032 94 A CA -0.374 51.662 52.037 -0.002 0.000 0.841 94 A CB -0.245 18.747 19.000 -0.013 0.000 1.093 94 A HN 0.746 nan 8.150 nan 0.000 0.478 95 I N 1.719 122.288 120.570 -0.001 0.000 2.355 95 I HA 0.535 4.702 4.170 -0.004 0.000 0.288 95 I C 0.907 177.015 176.117 -0.015 0.000 0.999 95 I CA -0.363 60.932 61.300 -0.009 0.000 1.163 95 I CB 1.921 39.916 38.000 -0.009 0.000 1.316 95 I HN 0.505 nan 8.210 nan 0.000 0.454 96 G N 4.947 113.736 108.800 -0.019 0.000 2.753 96 G HA2 0.597 4.554 3.960 -0.004 0.000 0.285 96 G HA3 0.597 4.554 3.960 -0.004 0.000 0.285 96 G C -0.774 174.107 174.900 -0.031 0.000 1.344 96 G CA -0.637 44.450 45.100 -0.021 0.000 1.050 96 G HN 0.425 nan 8.290 nan 0.000 0.532 97 K N -0.349 120.033 120.400 -0.031 0.000 2.123 97 K HA 0.305 4.622 4.320 -0.004 0.000 0.248 97 K C 0.215 176.796 176.600 -0.032 0.000 0.969 97 K CA -0.461 55.803 56.287 -0.038 0.000 0.882 97 K CB 1.623 34.099 32.500 -0.040 0.000 1.080 97 K HN 0.535 nan 8.250 nan 0.000 0.441 98 Q N 1.299 121.078 119.800 -0.035 0.000 2.337 98 Q HA 0.004 4.341 4.340 -0.004 0.000 0.270 98 Q C -0.517 175.469 176.000 -0.024 0.000 1.002 98 Q CA -0.003 55.782 55.803 -0.029 0.000 0.888 98 Q CB 0.855 29.574 28.738 -0.031 0.000 1.222 98 Q HN 0.591 nan 8.270 nan 0.000 0.400 99 S N 5.207 120.895 115.700 -0.021 0.000 2.525 99 S HA 0.096 4.564 4.470 -0.004 0.000 0.285 99 S C -1.544 173.046 174.600 -0.017 0.000 1.283 99 S CA -1.062 57.127 58.200 -0.018 0.000 1.072 99 S CB 0.739 63.930 63.200 -0.016 0.000 0.867 99 S HN 0.637 nan 8.310 nan 0.000 0.492 100 P HA -0.062 nan 4.420 nan 0.000 0.220 100 P C 0.636 177.928 177.300 -0.014 0.000 1.148 100 P CA 0.954 64.045 63.100 -0.015 0.000 0.803 100 P CB 0.019 31.711 31.700 -0.014 0.000 0.782 101 D N -0.249 120.144 120.400 -0.013 0.000 2.144 101 D HA -0.097 4.541 4.640 -0.004 0.000 0.199 101 D C 2.073 178.366 176.300 -0.011 0.000 0.984 101 D CA 0.891 54.885 54.000 -0.011 0.000 0.834 101 D CB -0.535 40.259 40.800 -0.010 0.000 0.955 101 D HN 0.239 nan 8.370 nan 0.000 0.465 102 I N 0.318 120.881 120.570 -0.012 0.000 2.235 102 I HA -0.172 3.995 4.170 -0.004 0.000 0.241 102 I C 2.291 178.401 176.117 -0.012 0.000 1.085 102 I CA 0.488 61.782 61.300 -0.012 0.000 1.378 102 I CB -0.288 37.704 38.000 -0.014 0.000 1.076 102 I HN 0.016 nan 8.210 nan 0.000 0.415 103 N N 1.477 120.169 118.700 -0.013 0.000 2.132 103 N HA -0.280 4.458 4.740 -0.004 0.000 0.191 103 N C 1.870 177.370 175.510 -0.018 0.000 1.015 103 N CA 1.921 54.963 53.050 -0.014 0.000 0.864 103 N CB 0.002 38.480 38.487 -0.016 0.000 1.006 103 N HN 0.552 nan 8.380 nan 0.000 0.430 104 Q N -0.886 118.903 119.800 -0.019 0.000 2.226 104 Q HA -0.040 4.297 4.340 -0.004 0.000 0.204 104 Q C 1.923 177.908 176.000 -0.026 0.000 0.975 104 Q CA 1.512 57.301 55.803 -0.023 0.000 0.866 104 Q CB -0.386 28.341 28.738 -0.019 0.000 0.915 104 Q HN 0.254 nan 8.270 nan 0.000 0.440 105 G N 0.418 109.206 108.800 -0.019 0.000 2.683 105 G HA2 0.055 4.013 3.960 -0.004 0.000 0.213 105 G HA3 0.055 4.013 3.960 -0.004 0.000 0.213 105 G C 1.303 176.192 174.900 -0.019 0.000 1.142 105 G CA 0.209 45.299 45.100 -0.017 0.000 0.793 105 G HN 0.196 nan 8.290 nan 0.000 0.534 106 V N 0.581 120.485 119.914 -0.016 0.000 2.391 106 V HA 0.080 4.198 4.120 -0.004 0.000 0.237 106 V C 0.375 176.428 176.094 -0.068 0.000 1.046 106 V CA 0.915 63.215 62.300 -0.001 0.000 1.053 106 V CB 0.033 31.875 31.823 0.032 0.000 0.704 106 V HN 0.150 nan 8.190 nan 0.000 0.475 107 D N 1.194 121.555 120.400 -0.064 0.000 2.428 107 D HA 0.401 5.039 4.640 -0.004 0.000 0.221 107 D C 0.038 176.270 176.300 -0.113 0.000 1.123 107 D CA 0.040 53.971 54.000 -0.115 0.000 0.869 107 D CB 0.906 41.676 40.800 -0.050 0.000 1.032 107 D HN 0.284 nan 8.370 nan 0.000 0.506 108 R N 0.519 120.924 120.500 -0.158 0.000 2.797 108 R HA 0.629 4.967 4.340 -0.004 0.000 0.251 108 R C 1.378 177.617 176.300 -0.103 0.000 1.107 108 R CA -0.758 55.276 56.100 -0.110 0.000 1.084 108 R CB 0.674 30.912 30.300 -0.104 0.000 1.205 108 R HN 0.278 nan 8.270 nan 0.000 0.515 109 A N 0.572 123.350 122.820 -0.071 0.000 1.859 109 A HA -0.198 4.120 4.320 -0.004 0.000 0.218 109 A C 0.676 178.220 177.584 -0.065 0.000 1.209 109 A CA 1.882 53.886 52.037 -0.056 0.000 0.639 109 A CB -0.746 18.230 19.000 -0.040 0.000 0.835 109 A HN 0.698 nan 8.150 nan 0.000 0.450 110 D N -0.829 119.529 120.400 -0.069 0.000 2.343 110 D HA 0.298 4.935 4.640 -0.004 0.000 0.255 110 D C -1.821 174.408 176.300 -0.118 0.000 1.187 110 D CA -2.178 51.782 54.000 -0.068 0.000 0.875 110 D CB 1.125 41.895 40.800 -0.050 0.000 1.136 110 D HN -0.017 nan 8.370 nan 0.000 0.469 111 P HA -0.126 nan 4.420 nan 0.000 0.217 111 P C 1.384 178.569 177.300 -0.191 0.000 1.150 111 P CA 0.513 63.513 63.100 -0.168 0.000 0.832 111 P CB 0.262 31.942 31.700 -0.033 0.000 0.787 112 L N 0.410 121.598 121.223 -0.059 0.000 2.046 112 L HA -0.163 4.174 4.340 -0.004 0.000 0.208 112 L C 2.351 179.201 176.870 -0.033 0.000 1.077 112 L CA 1.894 56.739 54.840 0.008 0.000 0.747 112 L CB -2.195 39.878 42.059 0.024 0.000 0.896 112 L HN 0.207 nan 8.230 nan 0.000 0.432 113 E N -0.075 120.076 120.200 -0.082 0.000 2.409 113 E HA -0.159 4.188 4.350 -0.004 0.000 0.198 113 E C 0.553 177.070 176.600 -0.138 0.000 1.024 113 E CA -0.027 56.329 56.400 -0.074 0.000 0.861 113 E CB -0.216 29.445 29.700 -0.064 0.000 0.788 113 E HN 0.513 nan 8.360 nan 0.000 0.521 114 Q N 1.313 120.908 119.800 -0.342 0.000 2.304 114 Q HA 0.052 4.390 4.340 -0.004 0.000 0.315 114 Q C 0.274 176.155 176.000 -0.200 0.000 1.075 114 Q CA 0.407 55.872 55.803 -0.563 0.000 0.988 114 Q CB 0.723 28.453 28.738 -1.680 0.000 1.146 114 Q HN 0.359 nan 8.270 nan 0.000 0.383 115 G N 1.058 109.819 108.800 -0.065 0.000 2.477 115 G HA2 0.506 4.464 3.960 -0.004 0.000 0.304 115 G HA3 0.506 4.464 3.960 -0.004 0.000 0.304 115 G C -0.601 174.373 174.900 0.123 0.000 1.175 115 G CA -0.355 44.783 45.100 0.063 0.000 0.907 115 G HN 0.774 nan 8.290 nan 0.000 0.509 116 A N -0.391 122.483 122.820 0.090 0.000 2.531 116 A HA 0.458 4.775 4.320 -0.004 0.000 0.236 116 A C 1.763 179.341 177.584 -0.011 0.000 1.062 116 A CA 0.614 52.651 52.037 0.000 0.000 0.760 116 A CB 0.253 19.261 19.000 0.013 0.000 0.995 116 A HN 1.378 nan 8.150 nan 0.000 0.501 117 G N 0.241 109.003 108.800 -0.062 0.000 2.471 117 G HA2 0.199 4.156 3.960 -0.004 0.000 0.219 117 G HA3 0.199 4.156 3.960 -0.004 0.000 0.219 117 G C 0.347 175.222 174.900 -0.042 0.000 1.125 117 G CA 1.352 46.422 45.100 -0.050 0.000 0.775 117 G HN 0.877 nan 8.290 nan 0.000 0.548 118 D N -2.477 117.896 120.400 -0.045 0.000 2.725 118 D HA 0.182 4.819 4.640 -0.004 0.000 0.292 118 D C -0.627 175.679 176.300 0.011 0.000 1.288 118 D CA -0.648 53.341 54.000 -0.019 0.000 0.784 118 D CB 0.267 41.049 40.800 -0.030 0.000 1.308 118 D HN 0.178 nan 8.370 nan 0.000 0.429 119 Q N 0.365 120.180 119.800 0.025 0.000 2.256 119 Q HA 0.691 5.028 4.340 -0.004 0.000 0.232 119 Q C 0.129 176.159 176.000 0.050 0.000 0.965 119 Q CA -0.489 55.346 55.803 0.053 0.000 0.908 119 Q CB 1.646 30.404 28.738 0.035 0.000 1.209 119 Q HN 0.631 nan 8.270 nan 0.000 0.489 120 G N 0.234 109.076 108.800 0.070 0.000 2.361 120 G HA2 0.306 4.263 3.960 -0.004 0.000 0.305 120 G HA3 0.306 4.263 3.960 -0.004 0.000 0.305 120 G C -1.644 173.293 174.900 0.062 0.000 1.367 120 G CA -0.549 44.583 45.100 0.053 0.000 0.951 120 G HN 0.969 nan 8.290 nan 0.000 0.615 121 L N -1.794 119.436 121.223 0.012 0.000 2.354 121 L HA 1.004 5.341 4.340 -0.004 0.000 0.269 121 L C 0.037 176.852 176.870 -0.093 0.000 1.005 121 L CA -1.291 53.505 54.840 -0.073 0.000 0.819 121 L CB 2.235 44.196 42.059 -0.164 0.000 1.311 121 L HN 0.722 nan 8.230 nan 0.000 0.423 122 M N 1.346 120.848 119.600 -0.163 0.000 2.457 122 M HA 0.552 5.030 4.480 -0.004 0.000 0.300 122 M C -1.668 174.500 176.300 -0.220 0.000 1.141 122 M CA -0.345 54.896 55.300 -0.099 0.000 0.901 122 M CB 1.605 34.228 32.600 0.037 0.000 1.687 122 M HN 0.592 nan 8.290 nan 0.000 0.449 123 F N 0.488 120.472 119.950 0.057 0.000 2.467 123 F HA 0.725 5.247 4.527 -0.008 0.000 0.336 123 F C 0.863 176.750 175.800 0.144 0.000 1.123 123 F CA -0.509 57.535 58.000 0.072 0.000 0.964 123 F CB 2.279 41.311 39.000 0.052 0.000 1.136 123 F HN 0.811 nan 8.300 nan 0.000 0.447 124 G N 2.217 111.202 108.800 0.308 0.000 2.434 124 G HA2 0.515 4.472 3.960 -0.004 0.000 0.330 124 G HA3 0.515 4.472 3.960 -0.004 0.000 0.330 124 G C -2.400 172.570 174.900 0.118 0.000 1.155 124 G CA -0.424 44.803 45.100 0.212 0.000 0.917 124 G HN 0.533 nan 8.290 nan 0.000 0.493 125 Y N -0.351 119.791 120.300 -0.264 0.000 2.552 125 Y HA 0.624 5.173 4.550 -0.002 0.000 0.337 125 Y C -0.673 175.067 175.900 -0.267 0.000 1.094 125 Y CA -0.672 57.139 58.100 -0.481 0.000 1.028 125 Y CB 2.083 39.829 38.460 -1.190 0.000 1.321 125 Y HN 0.989 nan 8.280 nan 0.000 0.456 126 A N 2.596 124.874 122.820 -0.905 0.000 2.574 126 A HA 0.752 5.069 4.320 -0.004 0.000 0.297 126 A C -1.385 175.764 177.584 -0.724 0.000 1.062 126 A CA -0.275 51.423 52.037 -0.565 0.000 0.686 126 A CB 1.939 20.769 19.000 -0.283 0.000 1.285 126 A HN 0.785 nan 8.150 nan 0.000 0.403 127 T N 0.106 114.431 114.554 -0.382 0.000 2.982 127 T HA 0.426 4.773 4.350 -0.004 0.000 0.321 127 T C -0.112 174.518 174.700 -0.116 0.000 1.229 127 T CA -0.103 61.838 62.100 -0.266 0.000 1.044 127 T CB 0.870 69.611 68.868 -0.212 0.000 1.184 127 T HN 1.012 nan 8.240 nan 0.000 0.477 128 N N 2.606 121.256 118.700 -0.083 0.000 2.434 128 N HA 0.044 4.781 4.740 -0.004 0.000 0.196 128 N C 0.993 176.498 175.510 -0.007 0.000 1.183 128 N CA 0.142 53.169 53.050 -0.038 0.000 0.849 128 N CB -0.070 38.398 38.487 -0.031 0.000 0.992 128 N HN 0.781 nan 8.380 nan 0.000 0.460 129 E N -0.185 120.012 120.200 -0.005 0.000 2.265 129 E HA -0.093 4.254 4.350 -0.004 0.000 0.196 129 E C -0.249 176.387 176.600 0.060 0.000 0.996 129 E CA 1.010 57.428 56.400 0.031 0.000 0.832 129 E CB 0.180 29.896 29.700 0.028 0.000 0.756 129 E HN 0.612 nan 8.360 nan 0.000 0.491 130 T N -3.707 110.873 114.554 0.043 0.000 2.853 130 T HA 0.133 4.481 4.350 -0.004 0.000 0.311 130 T C 0.032 174.750 174.700 0.030 0.000 1.307 130 T CA -0.768 61.364 62.100 0.054 0.000 1.019 130 T CB 1.371 70.269 68.868 0.051 0.000 1.264 130 T HN -0.278 nan 8.240 nan 0.000 0.497 131 D N 0.886 121.303 120.400 0.030 0.000 2.133 131 D HA -0.137 4.500 4.640 -0.004 0.000 0.192 131 D C 2.066 178.370 176.300 0.006 0.000 1.001 131 D CA 2.101 56.109 54.000 0.014 0.000 0.844 131 D CB -0.443 40.364 40.800 0.012 0.000 0.944 131 D HN 0.679 nan 8.370 nan 0.000 0.447 132 V N -1.238 118.681 119.914 0.009 0.000 3.602 132 V HA 0.067 4.185 4.120 -0.004 0.000 0.289 132 V C 0.426 176.536 176.094 0.026 0.000 1.265 132 V CA -0.179 62.128 62.300 0.011 0.000 1.202 132 V CB -0.781 31.047 31.823 0.010 0.000 1.012 132 V HN 0.094 nan 8.190 nan 0.000 0.431 133 L N -1.774 119.457 121.223 0.013 0.000 3.839 133 L HA -0.184 4.154 4.340 -0.004 0.000 0.416 133 L C 0.180 177.067 176.870 0.029 0.000 1.195 133 L CA 1.346 56.184 54.840 -0.003 0.000 0.946 133 L CB -2.276 39.764 42.059 -0.032 0.000 1.891 133 L HN 0.526 nan 8.230 nan 0.000 0.963 134 M N -0.627 119.019 119.600 0.077 0.000 2.644 134 M HA 0.573 5.050 4.480 -0.004 0.000 0.316 134 M C -1.953 174.425 176.300 0.129 0.000 1.200 134 M CA -2.233 53.166 55.300 0.165 0.000 0.944 134 M CB 1.623 34.339 32.600 0.193 0.000 1.691 134 M HN -0.249 nan 8.290 nan 0.000 0.471 135 P HA 0.193 nan 4.420 nan 0.000 0.272 135 P C -0.219 177.098 177.300 0.028 0.000 1.230 135 P CA 0.001 63.158 63.100 0.095 0.000 0.788 135 P CB 0.435 32.205 31.700 0.117 0.000 0.949 136 A N 3.973 126.754 122.820 -0.065 0.000 1.855 136 A HA 0.008 4.325 4.320 -0.004 0.000 0.213 136 A C -0.563 176.914 177.584 -0.180 0.000 1.195 136 A CA 1.507 53.471 52.037 -0.122 0.000 0.610 136 A CB -2.351 16.553 19.000 -0.159 0.000 0.837 136 A HN 0.423 nan 8.150 nan 0.000 0.444 137 P HA -0.199 nan 4.420 nan 0.000 0.216 137 P C 1.511 178.933 177.300 0.203 0.000 1.157 137 P CA 1.300 64.354 63.100 -0.077 0.000 0.880 137 P CB -0.085 31.701 31.700 0.142 0.000 0.791 138 I N -0.606 120.043 120.570 0.131 0.000 2.394 138 I HA -0.183 3.985 4.170 -0.004 0.000 0.251 138 I C 1.945 178.084 176.117 0.037 0.000 1.136 138 I CA 1.939 63.275 61.300 0.060 0.000 1.425 138 I CB -1.236 36.827 38.000 0.106 0.000 1.079 138 I HN 0.012 nan 8.210 nan 0.000 0.425 139 T N -1.758 112.833 114.554 0.062 0.000 2.708 139 T HA -0.239 4.108 4.350 -0.004 0.000 0.266 139 T C 1.925 176.601 174.700 -0.039 0.000 1.037 139 T CA 1.659 63.755 62.100 -0.006 0.000 1.146 139 T CB -1.037 67.706 68.868 -0.208 0.000 0.865 139 T HN 0.348 nan 8.240 nan 0.000 0.435 140 Y N 1.924 122.393 120.300 0.281 0.000 2.314 140 Y HA 0.394 4.941 4.550 -0.005 0.000 0.293 140 Y C 3.022 179.078 175.900 0.260 0.000 1.129 140 Y CA -0.043 58.247 58.100 0.317 0.000 1.201 140 Y CB -0.993 37.765 38.460 0.496 0.000 0.999 140 Y HN 0.342 nan 8.280 nan 0.000 0.541 141 A N -0.484 122.540 122.820 0.340 0.000 1.898 141 A HA -0.200 4.117 4.320 -0.004 0.000 0.216 141 A C 1.958 179.671 177.584 0.215 0.000 1.181 141 A CA 1.753 53.927 52.037 0.229 0.000 0.620 141 A CB -0.817 18.259 19.000 0.126 0.000 0.819 141 A HN 0.425 nan 8.150 nan 0.000 0.442 142 H N 0.039 119.237 119.070 0.214 0.000 2.319 142 H HA -0.076 4.477 4.556 -0.005 0.000 0.299 142 H C 2.303 177.736 175.328 0.174 0.000 1.092 142 H CA 1.798 57.978 56.048 0.220 0.000 1.302 142 H CB -0.305 29.569 29.762 0.186 0.000 1.373 142 H HN 0.500 nan 8.280 nan 0.000 0.497 143 R N 0.182 120.845 120.500 0.271 0.000 2.117 143 R HA -0.126 4.211 4.340 -0.004 0.000 0.243 143 R C 2.634 179.029 176.300 0.159 0.000 1.143 143 R CA 1.089 57.289 56.100 0.167 0.000 0.968 143 R CB -0.403 30.016 30.300 0.198 0.000 0.863 143 R HN 0.250 nan 8.270 nan 0.000 0.444 144 L N 0.461 121.812 121.223 0.213 0.000 1.994 144 L HA -0.176 4.161 4.340 -0.004 0.000 0.208 144 L C 2.592 179.561 176.870 0.164 0.000 1.071 144 L CA 1.317 56.267 54.840 0.183 0.000 0.745 144 L CB -0.657 41.525 42.059 0.205 0.000 0.892 144 L HN 0.124 nan 8.230 nan 0.000 0.431 145 V N -3.195 116.851 119.914 0.220 0.000 2.515 145 V HA -0.270 3.848 4.120 -0.004 0.000 0.250 145 V C 2.216 178.444 176.094 0.222 0.000 1.058 145 V CA 1.568 64.021 62.300 0.255 0.000 1.064 145 V CB -0.860 31.173 31.823 0.351 0.000 0.675 145 V HN 0.484 nan 8.190 nan 0.000 0.461 146 Q N 0.411 120.264 119.800 0.088 0.000 2.119 146 Q HA -0.234 4.104 4.340 -0.004 0.000 0.201 146 Q C 2.448 178.365 176.000 -0.139 0.000 0.972 146 Q CA 2.007 57.636 55.803 -0.290 0.000 0.847 146 Q CB -0.075 28.368 28.738 -0.493 0.000 0.903 146 Q HN 0.674 nan 8.270 nan 0.000 0.433 147 R N 0.380 120.857 120.500 -0.038 0.000 2.066 147 R HA -0.150 4.188 4.340 -0.004 0.000 0.232 147 R C 2.224 178.509 176.300 -0.026 0.000 1.131 147 R CA 1.836 57.920 56.100 -0.028 0.000 0.955 147 R CB -0.541 29.766 30.300 0.012 0.000 0.851 147 R HN 0.221 nan 8.270 nan 0.000 0.432 148 Q N 0.280 120.085 119.800 0.008 0.000 2.112 148 Q HA -0.177 4.160 4.340 -0.004 0.000 0.206 148 Q C 1.741 177.721 176.000 -0.033 0.000 0.987 148 Q CA 2.312 58.110 55.803 -0.009 0.000 0.858 148 Q CB -0.314 28.447 28.738 0.038 0.000 0.905 148 Q HN 0.468 nan 8.270 nan 0.000 0.420 149 A N 0.735 123.556 122.820 0.002 0.000 1.969 149 A HA -0.197 4.121 4.320 -0.004 0.000 0.218 149 A C 1.879 179.437 177.584 -0.043 0.000 1.169 149 A CA 1.665 53.704 52.037 0.003 0.000 0.635 149 A CB -0.501 18.554 19.000 0.092 0.000 0.810 149 A HN 0.633 nan 8.150 nan 0.000 0.445 150 E N -0.416 119.747 120.200 -0.062 0.000 2.112 150 E HA -0.072 4.275 4.350 -0.004 0.000 0.190 150 E C 1.624 178.178 176.600 -0.076 0.000 0.979 150 E CA 1.224 57.581 56.400 -0.070 0.000 0.814 150 E CB -0.267 29.385 29.700 -0.079 0.000 0.762 150 E HN 0.228 nan 8.360 nan 0.000 0.460 151 V N 0.559 120.421 119.914 -0.087 0.000 2.970 151 V HA -0.045 4.072 4.120 -0.004 0.000 0.260 151 V C 2.293 178.297 176.094 -0.150 0.000 1.100 151 V CA 1.856 64.090 62.300 -0.110 0.000 1.122 151 V CB -0.436 31.317 31.823 -0.117 0.000 0.721 151 V HN 0.338 nan 8.190 nan 0.000 0.483 152 R N -0.256 120.156 120.500 -0.146 0.000 2.057 152 R HA -0.045 4.292 4.340 -0.004 0.000 0.224 152 R C 2.403 178.630 176.300 -0.122 0.000 1.136 152 R CA 1.393 57.391 56.100 -0.171 0.000 0.968 152 R CB -0.204 30.002 30.300 -0.156 0.000 0.863 152 R HN 0.410 nan 8.270 nan 0.000 0.433 153 K N 1.037 121.384 120.400 -0.088 0.000 2.057 153 K HA -0.128 4.190 4.320 -0.004 0.000 0.207 153 K C 1.667 178.232 176.600 -0.058 0.000 1.049 153 K CA 1.778 58.028 56.287 -0.063 0.000 0.931 153 K CB -0.203 32.270 32.500 -0.045 0.000 0.714 153 K HN 0.331 nan 8.250 nan 0.000 0.440 154 N N -0.031 118.632 118.700 -0.063 0.000 2.573 154 N HA -0.056 4.682 4.740 -0.004 0.000 0.187 154 N C 0.953 176.429 175.510 -0.056 0.000 1.107 154 N CA 1.254 54.272 53.050 -0.054 0.000 0.918 154 N CB 0.007 38.462 38.487 -0.053 0.000 0.966 154 N HN 0.271 nan 8.380 nan 0.000 0.448 155 G N -1.623 107.133 108.800 -0.074 0.000 2.159 155 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.256 155 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.256 155 G C 0.957 175.808 174.900 -0.082 0.000 0.977 155 G CA 0.773 45.830 45.100 -0.073 0.000 0.652 155 G HN 0.399 nan 8.290 nan 0.000 0.531 156 T N 0.097 114.593 114.554 -0.097 0.000 2.708 156 T HA 0.073 4.421 4.350 -0.004 0.000 0.266 156 T C 1.262 175.879 174.700 -0.138 0.000 1.037 156 T CA 1.345 63.390 62.100 -0.092 0.000 1.146 156 T CB -0.054 68.760 68.868 -0.090 0.000 0.865 156 T HN 0.367 nan 8.240 nan 0.000 0.435 157 L N 2.341 123.404 121.223 -0.268 0.000 2.445 157 L HA 0.276 4.613 4.340 -0.004 0.000 0.252 157 L C -1.711 174.795 176.870 -0.607 0.000 1.105 157 L CA -1.715 52.789 54.840 -0.560 0.000 0.943 157 L CB 1.603 43.173 42.059 -0.815 0.000 1.277 157 L HN 0.009 nan 8.230 nan 0.000 0.465 158 P HA -0.176 nan 4.420 nan 0.000 0.221 158 P C 1.072 178.306 177.300 -0.110 0.000 1.145 158 P CA 1.255 64.257 63.100 -0.162 0.000 0.795 158 P CB -0.009 31.677 31.700 -0.023 0.000 0.775 159 W N -0.834 120.458 121.300 -0.014 0.000 3.256 159 W HA 0.279 4.936 4.660 -0.005 0.000 0.269 159 W C 0.007 176.526 176.519 0.001 0.000 1.310 159 W CA -0.581 56.761 57.345 -0.005 0.000 1.673 159 W CB -1.038 28.424 29.460 0.003 0.000 1.115 159 W HN -0.197 nan 8.180 nan 0.000 0.686 160 L N 2.289 123.309 121.223 -0.338 0.000 2.371 160 L HA 0.346 4.683 4.340 -0.004 0.000 0.272 160 L C 0.410 177.197 176.870 -0.138 0.000 1.124 160 L CA -0.214 54.467 54.840 -0.267 0.000 0.816 160 L CB 0.619 42.421 42.059 -0.427 0.000 1.129 160 L HN -0.241 nan 8.230 nan 0.000 0.448 161 R N 2.463 122.890 120.500 -0.122 0.000 2.856 161 R HA 0.347 4.684 4.340 -0.004 0.000 0.258 161 R C -1.708 174.463 176.300 -0.215 0.000 1.066 161 R CA -1.461 54.535 56.100 -0.173 0.000 1.045 161 R CB 0.885 31.090 30.300 -0.159 0.000 1.178 161 R HN 0.207 nan 8.270 nan 0.000 0.499 162 P HA -0.135 nan 4.420 nan 0.000 0.215 162 P C -0.436 176.815 177.300 -0.083 0.000 1.153 162 P CA 1.190 64.115 63.100 -0.291 0.000 0.853 162 P CB 0.088 31.388 31.700 -0.667 0.000 0.788 163 D N -0.070 120.322 120.400 -0.014 0.000 2.401 163 D HA 0.377 5.014 4.640 -0.004 0.000 0.254 163 D C -0.409 175.958 176.300 0.111 0.000 1.192 163 D CA 0.347 54.425 54.000 0.130 0.000 0.885 163 D CB -0.009 40.927 40.800 0.226 0.000 1.147 163 D HN 0.052 nan 8.370 nan 0.000 0.478 164 A N 3.404 126.368 122.820 0.240 0.000 2.605 164 A HA 0.622 4.939 4.320 -0.004 0.000 0.294 164 A C -1.049 176.707 177.584 0.287 0.000 1.062 164 A CA -0.862 51.341 52.037 0.276 0.000 0.682 164 A CB 1.375 20.478 19.000 0.171 0.000 1.278 164 A HN 0.448 nan 8.150 nan 0.000 0.410 165 K N 0.376 120.944 120.400 0.278 0.000 2.469 165 K HA 0.737 5.055 4.320 -0.004 0.000 0.254 165 K C -0.914 175.792 176.600 0.177 0.000 0.939 165 K CA -0.472 55.933 56.287 0.197 0.000 0.812 165 K CB 2.350 34.956 32.500 0.177 0.000 1.301 165 K HN 0.992 nan 8.250 nan 0.000 0.433 166 S N 1.580 117.366 115.700 0.144 0.000 2.538 166 S HA 0.416 4.884 4.470 -0.004 0.000 0.288 166 S C -1.245 173.427 174.600 0.120 0.000 1.108 166 S CA -0.729 57.561 58.200 0.150 0.000 0.971 166 S CB 1.941 65.246 63.200 0.174 0.000 1.041 166 S HN 0.612 nan 8.310 nan 0.000 0.483 167 Q N 2.255 122.129 119.800 0.124 0.000 2.305 167 Q HA 0.712 5.049 4.340 -0.004 0.000 0.271 167 Q C -1.976 174.094 176.000 0.117 0.000 1.046 167 Q CA -0.746 55.115 55.803 0.098 0.000 0.798 167 Q CB 2.086 30.851 28.738 0.045 0.000 1.286 167 Q HN 0.745 nan 8.270 nan 0.000 0.435 168 V N 1.945 121.941 119.914 0.136 0.000 2.841 168 V HA 0.625 4.743 4.120 -0.004 0.000 0.310 168 V C -0.558 175.632 176.094 0.160 0.000 1.090 168 V CA -0.737 61.635 62.300 0.119 0.000 0.930 168 V CB 1.978 33.904 31.823 0.171 0.000 1.014 168 V HN 0.872 nan 8.190 nan 0.000 0.425 169 T N 1.721 116.303 114.554 0.048 0.000 2.841 169 T HA 0.755 5.103 4.350 -0.004 0.000 0.285 169 T C -1.007 173.713 174.700 0.034 0.000 0.991 169 T CA -0.277 61.900 62.100 0.129 0.000 0.966 169 T CB 0.704 69.600 68.868 0.048 0.000 0.962 169 T HN 0.180 nan 8.240 nan 0.000 0.438 170 F N 1.904 121.887 119.950 0.055 0.000 2.403 170 F HA 0.504 5.028 4.527 -0.005 0.000 0.326 170 F C 0.992 176.721 175.800 -0.119 0.000 1.081 170 F CA -0.840 57.095 58.000 -0.108 0.000 1.041 170 F CB 1.472 40.341 39.000 -0.217 0.000 1.234 170 F HN 0.532 nan 8.300 nan 0.000 0.503 171 Q N 1.303 121.029 119.800 -0.125 0.000 2.303 171 Q HA 0.316 4.654 4.340 -0.004 0.000 0.257 171 Q C -1.725 174.114 176.000 -0.269 0.000 0.941 171 Q CA -0.352 55.368 55.803 -0.138 0.000 0.931 171 Q CB 1.171 29.818 28.738 -0.151 0.000 1.215 171 Q HN 0.524 nan 8.270 nan 0.000 0.437 172 Y N 1.564 121.689 120.300 -0.292 0.000 2.345 172 Y HA 0.270 4.818 4.550 -0.004 0.000 0.331 172 Y C -0.514 175.255 175.900 -0.217 0.000 0.959 172 Y CA -0.800 57.094 58.100 -0.343 0.000 1.204 172 Y CB 1.403 39.464 38.460 -0.665 0.000 1.135 172 Y HN 0.578 nan 8.280 nan 0.000 0.477 173 D N 1.893 122.309 120.400 0.026 0.000 2.619 173 D HA 0.242 4.880 4.640 -0.004 0.000 0.241 173 D C -0.212 176.132 176.300 0.072 0.000 1.087 173 D CA -0.390 53.643 54.000 0.055 0.000 0.851 173 D CB 1.361 42.169 40.800 0.012 0.000 1.474 173 D HN 0.505 nan 8.370 nan 0.000 0.478 174 D N 2.573 123.023 120.400 0.082 0.000 2.911 174 D HA -0.171 4.467 4.640 -0.004 0.000 0.227 174 D C 1.034 177.385 176.300 0.086 0.000 1.164 174 D CA 2.326 56.366 54.000 0.068 0.000 0.782 174 D CB -1.183 39.644 40.800 0.044 0.000 1.094 174 D HN 0.985 nan 8.370 nan 0.000 0.425 175 G N -1.347 107.537 108.800 0.140 0.000 2.196 175 G HA2 -0.353 3.604 3.960 -0.004 0.000 0.268 175 G HA3 -0.353 3.604 3.960 -0.004 0.000 0.268 175 G C 0.418 175.449 174.900 0.218 0.000 0.975 175 G CA 1.114 46.311 45.100 0.163 0.000 0.648 175 G HN 0.500 nan 8.290 nan 0.000 0.538 176 K N -0.553 119.944 120.400 0.161 0.000 2.352 176 K HA 0.751 5.068 4.320 -0.004 0.000 0.240 176 K C 0.293 176.795 176.600 -0.164 0.000 1.017 176 K CA -1.441 54.886 56.287 0.066 0.000 0.851 176 K CB 0.960 33.475 32.500 0.025 0.000 1.261 176 K HN 0.115 nan 8.250 nan 0.000 0.451 177 I N 1.163 121.493 120.570 -0.400 0.000 2.496 177 I HA 0.011 4.178 4.170 -0.004 0.000 0.285 177 I C 1.448 177.311 176.117 -0.424 0.000 1.080 177 I CA -0.029 60.845 61.300 -0.710 0.000 1.404 177 I CB 0.545 38.008 38.000 -0.894 0.000 1.403 177 I HN 0.429 nan 8.210 nan 0.000 0.539 178 V N 2.099 121.773 119.914 -0.399 0.000 3.570 178 V HA 0.777 4.894 4.120 -0.004 0.000 0.257 178 V C 0.699 176.663 176.094 -0.216 0.000 1.272 178 V CA 0.745 62.923 62.300 -0.203 0.000 1.079 178 V CB -0.198 31.555 31.823 -0.116 0.000 0.829 178 V HN 0.943 nan 8.190 nan 0.000 0.454 179 G N 0.049 108.605 108.800 -0.408 0.000 2.335 179 G HA2 0.518 4.476 3.960 -0.004 0.000 0.291 179 G HA3 0.518 4.476 3.960 -0.004 0.000 0.291 179 G C -1.996 172.667 174.900 -0.396 0.000 1.261 179 G CA -0.454 44.460 45.100 -0.309 0.000 0.871 179 G HN 0.263 nan 8.290 nan 0.000 0.491 180 I N 0.585 120.986 120.570 -0.283 0.000 2.478 180 I HA 0.319 4.486 4.170 -0.004 0.000 0.287 180 I C 0.026 175.992 176.117 -0.252 0.000 1.042 180 I CA -0.540 60.528 61.300 -0.388 0.000 1.067 180 I CB 2.185 39.886 38.000 -0.499 0.000 1.233 180 I HN 0.487 nan 8.210 nan 0.000 0.431 181 D N 4.061 124.342 120.400 -0.199 0.000 2.110 181 D HA 0.141 4.779 4.640 -0.004 0.000 0.202 181 D C 0.561 176.761 176.300 -0.168 0.000 0.975 181 D CA 1.241 55.156 54.000 -0.142 0.000 0.839 181 D CB 0.440 41.197 40.800 -0.072 0.000 0.996 181 D HN 0.618 nan 8.370 nan 0.000 0.464 182 A N -0.407 122.337 122.820 -0.127 0.000 2.414 182 A HA 0.640 4.957 4.320 -0.004 0.000 0.306 182 A C -1.306 176.236 177.584 -0.070 0.000 1.054 182 A CA -0.534 51.468 52.037 -0.058 0.000 0.724 182 A CB 1.991 21.139 19.000 0.246 0.000 1.267 182 A HN -0.056 nan 8.150 nan 0.000 0.418 183 V N 2.199 122.051 119.914 -0.104 0.000 2.487 183 V HA 0.532 4.650 4.120 -0.004 0.000 0.298 183 V C -0.672 175.584 176.094 0.270 0.000 1.028 183 V CA -0.433 61.881 62.300 0.024 0.000 0.860 183 V CB 1.694 33.500 31.823 -0.028 0.000 0.991 183 V HN 0.714 nan 8.190 nan 0.000 0.427 184 V N 6.298 126.362 119.914 0.249 0.000 2.540 184 V HA 0.575 4.692 4.120 -0.004 0.000 0.302 184 V C -0.842 175.387 176.094 0.225 0.000 1.035 184 V CA -0.597 61.866 62.300 0.272 0.000 0.873 184 V CB 1.913 33.826 31.823 0.150 0.000 0.992 184 V HN 0.572 nan 8.190 nan 0.000 0.428 185 L N 4.749 126.118 121.223 0.243 0.000 2.541 185 L HA 0.586 4.924 4.340 -0.004 0.000 0.266 185 L C -0.634 176.382 176.870 0.243 0.000 0.966 185 L CA 0.251 55.225 54.840 0.223 0.000 0.871 185 L CB 1.932 44.119 42.059 0.213 0.000 1.232 185 L HN 0.668 nan 8.230 nan 0.000 0.408 186 S N 2.566 118.422 115.700 0.261 0.000 2.449 186 S HA 0.716 5.184 4.470 -0.004 0.000 0.310 186 S C -0.199 174.667 174.600 0.444 0.000 1.096 186 S CA -0.338 58.078 58.200 0.360 0.000 1.095 186 S CB 1.767 65.145 63.200 0.297 0.000 1.007 186 S HN 0.657 nan 8.310 nan 0.000 0.474 187 T N 2.402 117.215 114.554 0.432 0.000 2.912 187 T HA 0.386 4.733 4.350 -0.004 0.000 0.299 187 T C -0.847 173.669 174.700 -0.306 0.000 1.052 187 T CA -0.603 61.581 62.100 0.142 0.000 0.996 187 T CB 1.420 70.355 68.868 0.111 0.000 1.070 187 T HN 0.622 nan 8.240 nan 0.000 0.465 188 Q N 2.149 121.407 119.800 -0.904 0.000 2.417 188 Q HA 0.432 4.770 4.340 -0.004 0.000 0.241 188 Q C -0.500 175.314 176.000 -0.309 0.000 1.008 188 Q CA 0.117 55.218 55.803 -1.170 0.000 0.901 188 Q CB 0.352 28.565 28.738 -0.876 0.000 1.259 188 Q HN 0.912 nan 8.270 nan 0.000 0.489 189 H N -2.180 116.798 119.070 -0.153 0.000 2.933 189 H HA 0.514 5.068 4.556 -0.004 0.000 0.310 189 H C -1.318 174.059 175.328 0.081 0.000 1.351 189 H CA -0.656 55.449 56.048 0.095 0.000 1.137 189 H CB 0.645 30.563 29.762 0.259 0.000 1.853 189 H HN 0.578 nan 8.280 nan 0.000 0.539 190 S N -0.549 115.364 115.700 0.354 0.000 2.672 190 S HA 0.169 4.637 4.470 -0.004 0.000 0.276 190 S C 0.541 175.282 174.600 0.235 0.000 1.207 190 S CA -0.710 57.612 58.200 0.203 0.000 1.002 190 S CB 1.230 64.538 63.200 0.180 0.000 0.998 190 S HN 0.725 nan 8.310 nan 0.000 0.542 191 E N 0.622 120.891 120.200 0.115 0.000 2.515 191 E HA -0.067 4.280 4.350 -0.004 0.000 0.201 191 E C 1.168 177.796 176.600 0.046 0.000 1.071 191 E CA 0.410 56.864 56.400 0.091 0.000 0.880 191 E CB -0.040 29.691 29.700 0.050 0.000 0.828 191 E HN 0.659 nan 8.360 nan 0.000 0.540 192 E N 0.007 120.226 120.200 0.031 0.000 2.170 192 E HA 0.014 4.362 4.350 -0.004 0.000 0.191 192 E C 1.416 177.936 176.600 -0.135 0.000 0.981 192 E CA 0.134 56.516 56.400 -0.030 0.000 0.830 192 E CB 0.549 30.247 29.700 -0.002 0.000 0.775 192 E HN 0.254 nan 8.360 nan 0.000 0.470 193 I N 2.795 123.217 120.570 -0.245 0.000 2.525 193 I HA 0.076 4.243 4.170 -0.004 0.000 0.301 193 I C -0.426 175.444 176.117 -0.412 0.000 0.992 193 I CA -0.791 60.223 61.300 -0.475 0.000 1.162 193 I CB 1.353 38.713 38.000 -1.066 0.000 1.332 193 I HN -0.097 nan 8.210 nan 0.000 0.458 194 D N 6.052 126.236 120.400 -0.361 0.000 2.312 194 D HA 0.064 4.702 4.640 -0.004 0.000 0.248 194 D C 0.291 176.411 176.300 -0.300 0.000 1.086 194 D CA -0.474 53.369 54.000 -0.262 0.000 0.948 194 D CB 1.448 42.144 40.800 -0.173 0.000 1.162 194 D HN 0.485 nan 8.370 nan 0.000 0.446 195 Q N 0.307 119.986 119.800 -0.201 0.000 1.985 195 Q HA -0.183 4.154 4.340 -0.004 0.000 0.207 195 Q C 1.782 177.707 176.000 -0.124 0.000 0.996 195 Q CA 1.418 57.130 55.803 -0.151 0.000 0.851 195 Q CB -0.327 28.376 28.738 -0.058 0.000 0.921 195 Q HN 0.459 nan 8.270 nan 0.000 0.418 196 K N 0.504 120.847 120.400 -0.095 0.000 2.015 196 K HA -0.120 4.197 4.320 -0.004 0.000 0.216 196 K C 2.241 178.785 176.600 -0.094 0.000 1.052 196 K CA 1.564 57.806 56.287 -0.076 0.000 0.937 196 K CB -0.702 31.759 32.500 -0.065 0.000 0.719 196 K HN 0.108 nan 8.250 nan 0.000 0.446 197 S N 1.555 117.172 115.700 -0.139 0.000 2.359 197 S HA -0.204 4.264 4.470 -0.004 0.000 0.222 197 S C 1.998 176.512 174.600 -0.144 0.000 1.038 197 S CA 1.633 59.741 58.200 -0.153 0.000 1.051 197 S CB -0.527 62.531 63.200 -0.237 0.000 0.944 197 S HN 0.413 nan 8.310 nan 0.000 0.433 198 L N 1.415 122.478 121.223 -0.267 0.000 1.997 198 L HA -0.323 4.014 4.340 -0.004 0.000 0.216 198 L C 2.542 179.452 176.870 0.066 0.000 1.074 198 L CA 1.836 56.577 54.840 -0.165 0.000 0.763 198 L CB -0.509 41.368 42.059 -0.302 0.000 0.890 198 L HN 0.378 nan 8.230 nan 0.000 0.434 199 Q N -0.631 119.172 119.800 0.005 0.000 2.030 199 Q HA -0.312 4.025 4.340 -0.004 0.000 0.204 199 Q C 2.164 178.170 176.000 0.009 0.000 0.986 199 Q CA 2.035 57.855 55.803 0.029 0.000 0.843 199 Q CB -0.279 28.462 28.738 0.005 0.000 0.904 199 Q HN 0.533 nan 8.270 nan 0.000 0.420 200 E N 0.763 120.954 120.200 -0.016 0.000 2.118 200 E HA -0.186 4.161 4.350 -0.004 0.000 0.195 200 E C 1.700 178.302 176.600 0.005 0.000 0.992 200 E CA 1.520 57.903 56.400 -0.029 0.000 0.804 200 E CB -0.231 29.448 29.700 -0.035 0.000 0.741 200 E HN 0.351 nan 8.360 nan 0.000 0.458 201 A N -0.101 122.761 122.820 0.069 0.000 1.929 201 A HA -0.052 4.266 4.320 -0.004 0.000 0.216 201 A C 2.487 180.137 177.584 0.111 0.000 1.176 201 A CA 1.273 53.392 52.037 0.136 0.000 0.628 201 A CB -0.582 18.615 19.000 0.329 0.000 0.816 201 A HN 0.198 nan 8.150 nan 0.000 0.444 202 V N -0.617 119.373 119.914 0.126 0.000 2.407 202 V HA -0.286 3.831 4.120 -0.004 0.000 0.248 202 V C 2.552 178.659 176.094 0.021 0.000 1.055 202 V CA 2.354 64.706 62.300 0.087 0.000 1.049 202 V CB -0.575 31.320 31.823 0.120 0.000 0.662 202 V HN 0.633 nan 8.190 nan 0.000 0.455 203 M N -0.511 119.070 119.600 -0.031 0.000 2.077 203 M HA -0.123 4.354 4.480 -0.004 0.000 0.261 203 M C 2.143 178.396 176.300 -0.078 0.000 1.070 203 M CA 1.771 57.004 55.300 -0.113 0.000 1.125 203 M CB -0.391 32.080 32.600 -0.214 0.000 1.339 203 M HN 0.207 nan 8.290 nan 0.000 0.409 204 E N -0.195 119.974 120.200 -0.051 0.000 2.051 204 E HA -0.189 4.159 4.350 -0.004 0.000 0.192 204 E C 2.105 178.691 176.600 -0.023 0.000 0.991 204 E CA 1.330 57.708 56.400 -0.037 0.000 0.799 204 E CB -0.418 29.269 29.700 -0.022 0.000 0.748 204 E HN 0.454 nan 8.360 nan 0.000 0.449 205 E N -0.046 120.147 120.200 -0.011 0.000 2.122 205 E HA 0.068 4.416 4.350 -0.004 0.000 0.190 205 E C 2.093 178.685 176.600 -0.013 0.000 0.977 205 E CA 0.528 56.918 56.400 -0.017 0.000 0.820 205 E CB 0.160 29.844 29.700 -0.027 0.000 0.770 205 E HN 0.276 nan 8.360 nan 0.000 0.462 206 I N -0.959 119.612 120.570 0.001 0.000 3.300 206 I HA 0.073 4.241 4.170 -0.004 0.000 0.279 206 I C 1.864 178.007 176.117 0.044 0.000 1.172 206 I CA 0.222 61.534 61.300 0.021 0.000 1.431 206 I CB 0.112 38.133 38.000 0.035 0.000 1.240 206 I HN -0.036 nan 8.210 nan 0.000 0.453 207 I N 1.071 121.663 120.570 0.037 0.000 2.364 207 I HA -0.119 4.049 4.170 -0.004 0.000 0.241 207 I C 2.437 178.573 176.117 0.031 0.000 1.082 207 I CA 1.022 62.358 61.300 0.060 0.000 1.401 207 I CB -0.285 37.755 38.000 0.066 0.000 1.126 207 I HN 0.041 nan 8.210 nan 0.000 0.429 208 K N 1.064 121.451 120.400 -0.021 0.000 2.074 208 K HA -0.165 4.152 4.320 -0.004 0.000 0.209 208 K C -0.685 175.905 176.600 -0.018 0.000 1.048 208 K CA 1.912 58.180 56.287 -0.032 0.000 0.926 208 K CB -1.079 31.385 32.500 -0.061 0.000 0.713 208 K HN 0.259 nan 8.250 nan 0.000 0.444 209 P HA -0.083 nan 4.420 nan 0.000 0.225 209 P C 0.773 178.080 177.300 0.013 0.000 1.156 209 P CA 0.917 64.013 63.100 -0.006 0.000 0.787 209 P CB 0.214 31.910 31.700 -0.006 0.000 0.802 210 I N -1.772 118.821 120.570 0.039 0.000 2.810 210 I HA 0.045 4.212 4.170 -0.004 0.000 0.262 210 I C 0.708 176.868 176.117 0.071 0.000 1.131 210 I CA 0.314 61.666 61.300 0.087 0.000 1.453 210 I CB -0.532 37.547 38.000 0.132 0.000 1.161 210 I HN -0.093 nan 8.210 nan 0.000 0.444 211 L N 2.786 124.023 121.223 0.024 0.000 2.331 211 L HA 0.274 4.611 4.340 -0.004 0.000 0.278 211 L C -2.061 174.712 176.870 -0.162 0.000 1.106 211 L CA -1.834 52.962 54.840 -0.074 0.000 0.824 211 L CB -0.506 41.555 42.059 0.003 0.000 1.142 211 L HN -0.105 nan 8.230 nan 0.000 0.443 212 P HA 0.025 nan 4.420 nan 0.000 0.260 212 P C 0.278 177.389 177.300 -0.315 0.000 1.185 212 P CA 0.069 62.882 63.100 -0.478 0.000 0.763 212 P CB 0.630 31.673 31.700 -1.096 0.000 0.776 213 A N 4.249 126.944 122.820 -0.208 0.000 2.032 213 A HA -0.248 4.069 4.320 -0.004 0.000 0.221 213 A C 1.808 179.330 177.584 -0.103 0.000 1.165 213 A CA 1.696 53.665 52.037 -0.114 0.000 0.645 213 A CB -0.808 18.139 19.000 -0.088 0.000 0.807 213 A HN 0.572 nan 8.150 nan 0.000 0.453 214 E N -0.933 119.148 120.200 -0.198 0.000 2.077 214 E HA -0.201 4.147 4.350 -0.004 0.000 0.193 214 E C 1.506 178.146 176.600 0.066 0.000 0.989 214 E CA 1.389 57.719 56.400 -0.117 0.000 0.800 214 E CB -0.246 29.322 29.700 -0.220 0.000 0.746 214 E HN 0.865 nan 8.360 nan 0.000 0.452 215 W N 0.803 122.053 121.300 -0.083 0.000 2.937 215 W HA 0.174 4.831 4.660 -0.004 0.000 0.245 215 W C 0.018 176.464 176.519 -0.122 0.000 1.306 215 W CA 0.067 57.342 57.345 -0.118 0.000 1.470 215 W CB -0.595 28.758 29.460 -0.178 0.000 1.132 215 W HN 0.009 nan 8.180 nan 0.000 0.675 216 L N 1.664 122.955 121.223 0.114 0.000 2.264 216 L HA 0.368 4.705 4.340 -0.004 0.000 0.289 216 L C 0.848 177.756 176.870 0.063 0.000 1.044 216 L CA 0.015 54.903 54.840 0.081 0.000 0.807 216 L CB 1.062 43.189 42.059 0.114 0.000 1.192 216 L HN -0.253 nan 8.230 nan 0.000 0.425 217 T N -1.826 112.754 114.554 0.044 0.000 2.864 217 T HA 0.219 4.567 4.350 -0.004 0.000 0.289 217 T C 0.794 175.515 174.700 0.035 0.000 1.082 217 T CA -0.588 61.532 62.100 0.032 0.000 1.009 217 T CB 1.686 70.563 68.868 0.014 0.000 1.234 217 T HN 0.262 nan 8.240 nan 0.000 0.526 218 S N -0.261 115.455 115.700 0.026 0.000 2.500 218 S HA 0.034 4.501 4.470 -0.004 0.000 0.239 218 S C 2.050 176.654 174.600 0.006 0.000 0.989 218 S CA 1.024 59.239 58.200 0.026 0.000 0.951 218 S CB -0.910 62.299 63.200 0.015 0.000 0.759 218 S HN 0.814 nan 8.310 nan 0.000 0.523 219 A N 0.777 123.589 122.820 -0.014 0.000 1.903 219 A HA 0.109 4.426 4.320 -0.004 0.000 0.213 219 A C 1.290 178.821 177.584 -0.088 0.000 1.185 219 A CA 0.586 52.599 52.037 -0.039 0.000 0.628 219 A CB -0.890 18.087 19.000 -0.037 0.000 0.830 219 A HN 0.414 nan 8.150 nan 0.000 0.446 220 T N 2.417 116.896 114.554 -0.126 0.000 2.903 220 T HA 0.170 4.518 4.350 -0.004 0.000 0.299 220 T C -0.089 174.364 174.700 -0.411 0.000 1.041 220 T CA 0.691 62.612 62.100 -0.299 0.000 1.138 220 T CB -0.066 68.571 68.868 -0.385 0.000 1.040 220 T HN 0.486 nan 8.240 nan 0.000 0.524 221 K N 2.348 122.430 120.400 -0.530 0.000 2.323 221 K HA 0.523 4.841 4.320 -0.004 0.000 0.259 221 K C -1.202 174.864 176.600 -0.891 0.000 0.947 221 K CA -0.669 55.276 56.287 -0.569 0.000 0.819 221 K CB 1.376 33.637 32.500 -0.399 0.000 1.109 221 K HN 0.356 nan 8.250 nan 0.000 0.429 222 F N 2.248 121.898 119.950 -0.500 0.000 2.427 222 F HA 0.390 4.915 4.527 -0.004 0.000 0.346 222 F C -0.429 175.045 175.800 -0.544 0.000 1.120 222 F CA -0.903 56.873 58.000 -0.372 0.000 1.033 222 F CB 0.837 39.740 39.000 -0.163 0.000 1.126 222 F HN 0.370 nan 8.300 nan 0.000 0.462 223 F N 4.673 124.724 119.950 0.168 0.000 2.382 223 F HA 0.508 5.034 4.527 -0.002 0.000 0.361 223 F C -0.227 175.659 175.800 0.143 0.000 1.109 223 F CA -0.732 57.340 58.000 0.120 0.000 1.031 223 F CB 0.813 39.853 39.000 0.066 0.000 1.234 223 F HN 0.199 nan 8.300 nan 0.000 0.445 224 I N 3.695 124.420 120.570 0.257 0.000 2.382 224 I HA 0.253 4.421 4.170 -0.004 0.000 0.285 224 I C -0.400 175.842 176.117 0.208 0.000 1.007 224 I CA -0.900 60.531 61.300 0.219 0.000 1.142 224 I CB 1.200 39.296 38.000 0.160 0.000 1.289 224 I HN 0.524 nan 8.210 nan 0.000 0.453 225 N N 5.206 124.049 118.700 0.239 0.000 2.705 225 N HA -0.166 4.571 4.740 -0.004 0.000 0.255 225 N C -1.940 173.680 175.510 0.183 0.000 1.008 225 N CA 0.236 53.435 53.050 0.248 0.000 0.742 225 N CB -1.047 37.619 38.487 0.299 0.000 0.906 225 N HN 0.434 nan 8.380 nan 0.000 0.541 226 P HA -0.285 nan 4.420 nan 0.000 0.219 226 P C 1.663 179.020 177.300 0.096 0.000 1.161 226 P CA 2.478 65.661 63.100 0.138 0.000 0.909 226 P CB -0.201 31.578 31.700 0.132 0.000 0.793 227 T N -4.162 110.433 114.554 0.067 0.000 2.969 227 T HA -0.052 4.296 4.350 -0.004 0.000 0.271 227 T C 1.621 176.365 174.700 0.074 0.000 1.127 227 T CA 1.594 63.723 62.100 0.049 0.000 1.102 227 T CB -1.382 67.496 68.868 0.017 0.000 0.855 227 T HN 0.368 nan 8.240 nan 0.000 0.536 228 G N 1.001 109.863 108.800 0.104 0.000 2.199 228 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.254 228 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.254 228 G C 0.158 175.144 174.900 0.143 0.000 0.982 228 G CA 0.261 45.423 45.100 0.105 0.000 0.632 228 G HN 0.976 nan 8.290 nan 0.000 0.529 229 R N -1.213 119.398 120.500 0.184 0.000 2.542 229 R HA 0.568 4.906 4.340 -0.004 0.000 0.284 229 R C -1.897 174.591 176.300 0.312 0.000 1.167 229 R CA -0.902 55.356 56.100 0.264 0.000 1.000 229 R CB 0.492 30.896 30.300 0.174 0.000 1.229 229 R HN 0.366 nan 8.270 nan 0.000 0.416 230 F N 6.460 126.514 119.950 0.174 0.000 2.769 230 F HA 0.350 4.876 4.527 -0.003 0.000 0.358 230 F C -0.867 174.711 175.800 -0.369 0.000 1.285 230 F CA -0.881 57.120 58.000 0.002 0.000 1.199 230 F CB 1.070 40.139 39.000 0.113 0.000 1.558 230 F HN 0.342 nan 8.300 nan 0.000 0.583 231 V N 3.694 123.553 119.914 -0.091 0.000 3.212 231 V HA 0.198 4.315 4.120 -0.004 0.000 0.244 231 V C 0.990 177.050 176.094 -0.057 0.000 1.151 231 V CA 0.687 62.806 62.300 -0.303 0.000 1.119 231 V CB 0.309 32.052 31.823 -0.133 0.000 0.838 231 V HN 0.337 nan 8.190 nan 0.000 0.470 232 I N 0.853 121.492 120.570 0.114 0.000 2.315 232 I HA 0.617 4.784 4.170 -0.004 0.000 0.291 232 I C 0.646 176.943 176.117 0.301 0.000 1.006 232 I CA 0.349 61.738 61.300 0.149 0.000 1.265 232 I CB 1.121 39.189 38.000 0.113 0.000 1.387 232 I HN 0.244 nan 8.210 nan 0.000 0.475 233 G N 3.034 111.984 108.800 0.249 0.000 2.846 233 G HA2 0.671 4.628 3.960 -0.004 0.000 0.299 233 G HA3 0.671 4.628 3.960 -0.004 0.000 0.299 233 G C -0.268 174.726 174.900 0.157 0.000 1.242 233 G CA -0.222 45.090 45.100 0.353 0.000 0.800 233 G HN 0.959 nan 8.290 nan 0.000 0.538 234 G N -0.358 108.519 108.800 0.129 0.000 2.692 234 G HA2 -0.078 3.880 3.960 -0.004 0.000 0.248 234 G HA3 -0.078 3.880 3.960 -0.004 0.000 0.248 234 G C -1.233 173.545 174.900 -0.202 0.000 1.340 234 G CA 0.358 45.379 45.100 -0.131 0.000 0.896 234 G HN 0.697 nan 8.290 nan 0.000 0.570 235 P HA -0.112 nan 4.420 nan 0.000 0.220 235 P C 1.993 179.256 177.300 -0.062 0.000 1.144 235 P CA 2.015 64.981 63.100 -0.222 0.000 0.800 235 P CB -0.039 31.492 31.700 -0.281 0.000 0.772 236 M N -1.158 118.435 119.600 -0.012 0.000 2.156 236 M HA 0.002 4.479 4.480 -0.004 0.000 0.264 236 M C 1.842 178.150 176.300 0.014 0.000 1.067 236 M CA 2.273 57.591 55.300 0.030 0.000 1.131 236 M CB -0.586 32.047 32.600 0.055 0.000 1.368 236 M HN -0.091 nan 8.290 nan 0.000 0.416 237 G N -0.754 108.054 108.800 0.013 0.000 2.683 237 G HA2 -0.017 3.940 3.960 -0.004 0.000 0.213 237 G HA3 -0.017 3.940 3.960 -0.004 0.000 0.213 237 G C -0.685 174.191 174.900 -0.038 0.000 1.142 237 G CA 0.174 45.280 45.100 0.011 0.000 0.793 237 G HN 0.477 nan 8.290 nan 0.000 0.534 238 D N -1.543 118.811 120.400 -0.076 0.000 2.931 238 D HA 0.167 4.805 4.640 -0.004 0.000 0.215 238 D C -0.801 175.398 176.300 -0.168 0.000 1.297 238 D CA -0.648 53.281 54.000 -0.119 0.000 0.892 238 D CB 1.011 41.721 40.800 -0.149 0.000 1.642 238 D HN -0.014 nan 8.370 nan 0.000 0.560 239 C N 3.512 122.715 119.300 -0.161 0.000 2.633 239 C HA 0.662 5.119 4.460 -0.004 0.000 0.415 239 C C 1.054 175.877 174.990 -0.278 0.000 1.393 239 C CA 0.235 59.109 59.018 -0.239 0.000 1.700 239 C CB -1.428 26.163 27.740 -0.248 0.000 2.541 239 C HN 0.543 nan 8.230 nan 0.000 0.603 240 G N 6.128 114.734 108.800 -0.323 0.000 2.367 240 G HA2 0.615 4.573 3.960 -0.004 0.000 0.314 240 G HA3 0.615 4.573 3.960 -0.004 0.000 0.314 240 G C -1.271 173.462 174.900 -0.277 0.000 1.130 240 G CA -0.293 44.653 45.100 -0.256 0.000 0.864 240 G HN 0.640 nan 8.290 nan 0.000 0.486 241 L N 0.602 121.731 121.223 -0.156 0.000 2.424 241 L HA 0.588 4.925 4.340 -0.004 0.000 0.258 241 L C 0.444 177.296 176.870 -0.029 0.000 0.995 241 L CA -0.568 54.209 54.840 -0.104 0.000 0.821 241 L CB 2.192 44.197 42.059 -0.089 0.000 1.383 241 L HN 0.522 nan 8.230 nan 0.000 0.410 242 T N 1.503 116.058 114.554 0.003 0.000 2.907 242 T HA 0.472 4.819 4.350 -0.004 0.000 0.298 242 T C 0.687 175.384 174.700 -0.005 0.000 1.017 242 T CA 0.655 62.761 62.100 0.010 0.000 1.118 242 T CB 0.595 69.477 68.868 0.024 0.000 0.948 242 T HN 1.077 nan 8.240 nan 0.000 0.531 243 G N 2.479 111.270 108.800 -0.014 0.000 2.246 243 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.273 243 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.273 243 G C 0.696 175.555 174.900 -0.068 0.000 1.055 243 G CA -0.320 44.749 45.100 -0.052 0.000 0.851 243 G HN 0.616 nan 8.290 nan 0.000 0.500 244 R N -0.976 119.494 120.500 -0.050 0.000 2.543 244 R HA 0.234 4.571 4.340 -0.004 0.000 0.323 244 R C 1.054 177.316 176.300 -0.064 0.000 1.002 244 R CA -0.096 55.971 56.100 -0.054 0.000 1.106 244 R CB 0.611 30.895 30.300 -0.026 0.000 1.280 244 R HN 0.236 nan 8.270 nan 0.000 0.549 245 K N 0.600 120.956 120.400 -0.073 0.000 2.646 245 K HA 0.351 4.669 4.320 -0.004 0.000 0.206 245 K C 1.279 177.824 176.600 -0.092 0.000 1.069 245 K CA -0.126 56.117 56.287 -0.073 0.000 1.067 245 K CB 0.067 32.536 32.500 -0.051 0.000 0.807 245 K HN -0.041 nan 8.250 nan 0.000 0.482 246 I N 0.627 121.096 120.570 -0.168 0.000 2.161 246 I HA -0.410 3.758 4.170 -0.004 0.000 0.246 246 I C 1.232 177.269 176.117 -0.133 0.000 1.048 246 I CA 1.368 62.506 61.300 -0.271 0.000 1.314 246 I CB -0.013 37.699 38.000 -0.480 0.000 1.014 246 I HN 0.281 nan 8.210 nan 0.000 0.418 247 I N -0.126 120.392 120.570 -0.087 0.000 2.277 247 I HA -0.148 4.019 4.170 -0.004 0.000 0.243 247 I C 2.623 178.794 176.117 0.091 0.000 1.094 247 I CA 1.454 62.785 61.300 0.051 0.000 1.393 247 I CB -1.272 36.739 38.000 0.018 0.000 1.078 247 I HN 0.237 nan 8.210 nan 0.000 0.417 248 V N -0.358 119.587 119.914 0.051 0.000 2.759 248 V HA -0.165 3.953 4.120 -0.004 0.000 0.256 248 V C 1.895 178.115 176.094 0.210 0.000 1.080 248 V CA 1.795 64.146 62.300 0.085 0.000 1.101 248 V CB -0.580 31.267 31.823 0.041 0.000 0.698 248 V HN 0.201 nan 8.190 nan 0.000 0.477 249 D N 1.053 121.545 120.400 0.153 0.000 2.219 249 D HA -0.062 4.576 4.640 -0.004 0.000 0.205 249 D C 2.143 178.534 176.300 0.152 0.000 0.970 249 D CA 1.991 56.126 54.000 0.225 0.000 0.851 249 D CB 0.125 40.966 40.800 0.069 0.000 0.943 249 D HN 0.819 nan 8.370 nan 0.000 0.488 250 T N -2.330 112.276 114.554 0.087 0.000 3.535 250 T HA 0.019 4.366 4.350 -0.004 0.000 0.223 250 T C 1.208 175.827 174.700 -0.135 0.000 0.933 250 T CA 0.058 62.137 62.100 -0.035 0.000 1.445 250 T CB -0.356 68.575 68.868 0.105 0.000 1.286 250 T HN 0.005 nan 8.240 nan 0.000 0.436 251 Y N 0.862 121.386 120.300 0.374 0.000 2.707 251 Y HA 0.584 5.131 4.550 -0.006 0.000 0.249 251 Y C 1.684 177.701 175.900 0.194 0.000 1.166 251 Y CA -0.630 57.644 58.100 0.290 0.000 1.184 251 Y CB 0.513 39.102 38.460 0.215 0.000 1.240 251 Y HN 0.699 nan 8.280 nan 0.000 0.547 252 G N 0.364 109.323 108.800 0.265 0.000 2.175 252 G HA2 -0.135 3.822 3.960 -0.004 0.000 0.265 252 G HA3 -0.135 3.822 3.960 -0.004 0.000 0.265 252 G C 1.254 176.300 174.900 0.243 0.000 0.979 252 G CA 0.611 45.837 45.100 0.209 0.000 0.663 252 G HN 1.311 nan 8.290 nan 0.000 0.533 253 G N -1.858 107.093 108.800 0.252 0.000 2.179 253 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.220 253 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.220 253 G C 0.997 176.120 174.900 0.371 0.000 0.990 253 G CA 1.330 46.564 45.100 0.224 0.000 0.646 253 G HN 1.360 nan 8.290 nan 0.000 0.517 254 M N 1.138 120.923 119.600 0.310 0.000 2.156 254 M HA 0.630 5.108 4.480 -0.004 0.000 0.264 254 M C 1.713 177.756 176.300 -0.429 0.000 1.067 254 M CA 2.417 57.626 55.300 -0.152 0.000 1.131 254 M CB -0.310 32.058 32.600 -0.387 0.000 1.368 254 M HN 0.932 nan 8.290 nan 0.000 0.416 255 A N -0.592 121.925 122.820 -0.504 0.000 2.420 255 A HA 0.696 5.013 4.320 -0.004 0.000 0.291 255 A C -0.052 177.315 177.584 -0.360 0.000 1.228 255 A CA -0.716 50.862 52.037 -0.764 0.000 0.933 255 A CB 0.482 18.760 19.000 -1.202 0.000 1.428 255 A HN 0.365 nan 8.150 nan 0.000 0.493 256 R N -1.530 118.678 120.500 -0.487 0.000 2.541 256 R HA 0.625 4.963 4.340 -0.004 0.000 0.254 256 R C -0.806 175.413 176.300 -0.136 0.000 1.130 256 R CA -0.082 55.695 56.100 -0.540 0.000 1.152 256 R CB 0.724 30.167 30.300 -1.429 0.000 1.222 256 R HN 0.883 nan 8.270 nan 0.000 0.579 257 H N -2.017 117.079 119.070 0.045 0.000 3.038 257 H HA 0.283 4.839 4.556 -0.000 0.000 0.362 257 H C 0.107 175.685 175.328 0.416 0.000 1.167 257 H CA -0.275 55.978 56.048 0.343 0.000 1.197 257 H CB 1.949 31.804 29.762 0.154 0.000 1.840 257 H HN 0.687 nan 8.280 nan 0.000 0.540 258 G N 0.960 110.129 108.800 0.615 0.000 2.744 258 G HA2 0.347 4.305 3.960 -0.004 0.000 0.211 258 G HA3 0.347 4.305 3.960 -0.004 0.000 0.211 258 G C 0.981 176.045 174.900 0.273 0.000 1.146 258 G CA 0.355 45.667 45.100 0.354 0.000 0.787 258 G HN 1.147 nan 8.290 nan 0.000 0.534 259 G N -1.417 107.609 108.800 0.377 0.000 2.192 259 G HA2 0.077 4.035 3.960 -0.004 0.000 0.193 259 G HA3 0.077 4.035 3.960 -0.004 0.000 0.193 259 G C 0.523 175.445 174.900 0.038 0.000 0.999 259 G CA 0.081 45.224 45.100 0.071 0.000 0.659 259 G HN 1.011 nan 8.290 nan 0.000 0.503 260 G N 0.384 109.261 108.800 0.129 0.000 2.319 260 G HA2 0.785 4.743 3.960 -0.004 0.000 0.308 260 G HA3 0.785 4.743 3.960 -0.004 0.000 0.308 260 G C 0.427 175.288 174.900 -0.066 0.000 1.117 260 G CA 0.834 45.954 45.100 0.034 0.000 0.903 260 G HN 1.334 nan 8.290 nan 0.000 0.436 261 A N 1.868 124.616 122.820 -0.120 0.000 2.296 261 A HA 0.708 5.026 4.320 -0.004 0.000 0.264 261 A C 0.371 177.884 177.584 -0.118 0.000 1.097 261 A CA -0.246 51.655 52.037 -0.226 0.000 0.811 261 A CB 0.460 19.385 19.000 -0.124 0.000 1.072 261 A HN 0.555 nan 8.150 nan 0.000 0.495 262 F N -0.035 119.816 119.950 -0.164 0.000 2.399 262 F HA 0.142 4.669 4.527 0.001 0.000 0.282 262 F C 1.616 177.337 175.800 -0.132 0.000 1.027 262 F CA 0.027 57.884 58.000 -0.238 0.000 1.333 262 F CB -1.171 37.577 39.000 -0.419 0.000 1.132 262 F HN 0.347 nan 8.300 nan 0.000 0.590 263 S N -0.007 115.810 115.700 0.194 0.000 2.568 263 S HA 0.377 4.844 4.470 -0.004 0.000 0.282 263 S C 1.325 175.947 174.600 0.035 0.000 1.338 263 S CA 0.614 58.890 58.200 0.126 0.000 1.045 263 S CB 0.350 63.636 63.200 0.144 0.000 0.873 263 S HN 0.745 nan 8.310 nan 0.000 0.516 264 G N 1.872 110.678 108.800 0.010 0.000 2.217 264 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.246 264 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.246 264 G C -0.245 174.619 174.900 -0.061 0.000 0.990 264 G CA 0.019 45.111 45.100 -0.014 0.000 0.627 264 G HN 0.635 nan 8.290 nan 0.000 0.522 265 K N 1.334 121.665 120.400 -0.114 0.000 2.207 265 K HA 0.543 4.861 4.320 -0.004 0.000 0.255 265 K C -0.411 176.032 176.600 -0.261 0.000 0.941 265 K CA -0.394 55.798 56.287 -0.160 0.000 0.825 265 K CB 1.811 34.220 32.500 -0.153 0.000 1.119 265 K HN 0.387 nan 8.250 nan 0.000 0.430 266 D N 1.077 121.349 120.400 -0.214 0.000 2.377 266 D HA 0.089 4.726 4.640 -0.004 0.000 0.245 266 D C -1.875 174.250 176.300 -0.293 0.000 1.196 266 D CA -1.630 52.227 54.000 -0.239 0.000 0.962 266 D CB 0.498 41.217 40.800 -0.136 0.000 1.127 266 D HN 0.112 nan 8.370 nan 0.000 0.471 267 P HA -0.164 nan 4.420 nan 0.000 0.221 267 P C 1.147 178.272 177.300 -0.291 0.000 1.145 267 P CA 1.406 64.330 63.100 -0.294 0.000 0.795 267 P CB -0.160 31.433 31.700 -0.179 0.000 0.775 268 S N -1.832 113.724 115.700 -0.241 0.000 2.595 268 S HA -0.053 4.414 4.470 -0.004 0.000 0.235 268 S C 0.799 175.280 174.600 -0.198 0.000 0.974 268 S CA 0.524 58.591 58.200 -0.221 0.000 0.942 268 S CB -0.838 62.306 63.200 -0.092 0.000 0.766 268 S HN 0.014 nan 8.310 nan 0.000 0.536 269 K N 2.296 122.559 120.400 -0.228 0.000 2.250 269 K HA 0.334 4.651 4.320 -0.004 0.000 0.280 269 K C 1.073 177.502 176.600 -0.285 0.000 1.098 269 K CA -0.073 56.083 56.287 -0.218 0.000 0.916 269 K CB 1.167 33.552 32.500 -0.193 0.000 1.209 269 K HN 0.147 nan 8.250 nan 0.000 0.461 270 V N -0.351 119.369 119.914 -0.322 0.000 2.527 270 V HA -0.316 3.802 4.120 -0.004 0.000 0.255 270 V C 1.310 177.232 176.094 -0.287 0.000 1.081 270 V CA 1.658 63.700 62.300 -0.431 0.000 1.092 270 V CB -0.341 31.052 31.823 -0.717 0.000 0.673 270 V HN 0.592 nan 8.190 nan 0.000 0.470 271 D N 0.464 120.754 120.400 -0.184 0.000 2.133 271 D HA -0.198 4.439 4.640 -0.004 0.000 0.195 271 D C 2.312 178.583 176.300 -0.049 0.000 0.997 271 D CA 2.229 56.192 54.000 -0.062 0.000 0.840 271 D CB -0.096 40.686 40.800 -0.029 0.000 0.947 271 D HN 0.620 nan 8.370 nan 0.000 0.452 272 R N 0.166 120.485 120.500 -0.300 0.000 2.103 272 R HA -0.026 4.312 4.340 -0.004 0.000 0.212 272 R C 2.348 177.955 176.300 -1.154 0.000 1.107 272 R CA 1.178 56.791 56.100 -0.812 0.000 1.025 272 R CB 0.052 29.862 30.300 -0.817 0.000 0.929 272 R HN 0.126 nan 8.270 nan 0.000 0.456 273 S N 0.422 115.695 115.700 -0.712 0.000 2.368 273 S HA -0.008 4.460 4.470 -0.004 0.000 0.224 273 S C 2.146 176.544 174.600 -0.336 0.000 1.029 273 S CA 0.793 58.678 58.200 -0.526 0.000 0.988 273 S CB -0.165 62.815 63.200 -0.367 0.000 0.838 273 S HN 0.415 nan 8.310 nan 0.000 0.462 274 A N 1.789 124.438 122.820 -0.286 0.000 2.014 274 A HA 0.481 4.799 4.320 -0.004 0.000 0.218 274 A C 2.412 179.973 177.584 -0.038 0.000 1.163 274 A CA 1.288 53.262 52.037 -0.104 0.000 0.652 274 A CB -1.200 17.755 19.000 -0.076 0.000 0.808 274 A HN 0.737 nan 8.150 nan 0.000 0.449 275 A N -0.666 122.087 122.820 -0.112 0.000 1.841 275 A HA -0.028 4.289 4.320 -0.004 0.000 0.214 275 A C 2.072 179.711 177.584 0.092 0.000 1.195 275 A CA 1.486 53.550 52.037 0.044 0.000 0.611 275 A CB -0.875 18.202 19.000 0.128 0.000 0.835 275 A HN 0.483 nan 8.150 nan 0.000 0.443 276 Y N -0.064 120.051 120.300 -0.308 0.000 2.081 276 Y HA -0.191 4.357 4.550 -0.003 0.000 0.280 276 Y C 3.065 178.891 175.900 -0.124 0.000 1.163 276 Y CA 0.473 58.308 58.100 -0.442 0.000 1.135 276 Y CB -1.468 36.426 38.460 -0.943 0.000 0.970 276 Y HN 0.348 nan 8.280 nan 0.000 0.498 277 A N -0.003 122.860 122.820 0.072 0.000 1.978 277 A HA -0.123 4.195 4.320 -0.004 0.000 0.220 277 A C 2.519 180.162 177.584 0.098 0.000 1.170 277 A CA 1.959 54.058 52.037 0.103 0.000 0.636 277 A CB -1.041 17.994 19.000 0.059 0.000 0.810 277 A HN 0.404 nan 8.150 nan 0.000 0.448 278 A N 0.089 122.949 122.820 0.066 0.000 1.929 278 A HA -0.069 4.249 4.320 -0.004 0.000 0.216 278 A C 2.159 179.755 177.584 0.020 0.000 1.176 278 A CA 1.699 53.757 52.037 0.034 0.000 0.628 278 A CB -0.383 18.664 19.000 0.079 0.000 0.816 278 A HN 0.610 nan 8.150 nan 0.000 0.444 279 R N -1.963 118.553 120.500 0.026 0.000 2.115 279 R HA -0.138 4.200 4.340 -0.004 0.000 0.226 279 R C 1.908 178.237 176.300 0.048 0.000 1.100 279 R CA 1.673 57.737 56.100 -0.060 0.000 0.980 279 R CB -0.740 29.307 30.300 -0.422 0.000 0.875 279 R HN 0.479 nan 8.270 nan 0.000 0.445 280 Y N 0.860 121.158 120.300 -0.003 0.000 2.097 280 Y HA -0.223 4.324 4.550 -0.005 0.000 0.282 280 Y C 2.143 177.967 175.900 -0.128 0.000 1.152 280 Y CA 2.031 60.139 58.100 0.014 0.000 1.136 280 Y CB -0.509 37.992 38.460 0.069 0.000 0.975 280 Y HN 0.027 nan 8.280 nan 0.000 0.498 281 V N -0.027 119.660 119.914 -0.377 0.000 2.453 281 V HA -0.054 4.064 4.120 -0.004 0.000 0.247 281 V C 2.230 178.137 176.094 -0.311 0.000 1.048 281 V CA 1.832 63.721 62.300 -0.684 0.000 1.049 281 V CB -1.375 29.804 31.823 -1.073 0.000 0.672 281 V HN 0.421 nan 8.190 nan 0.000 0.457 282 A N 0.154 122.854 122.820 -0.200 0.000 1.877 282 A HA -0.209 4.109 4.320 -0.004 0.000 0.216 282 A C 2.422 179.915 177.584 -0.152 0.000 1.186 282 A CA 2.281 54.229 52.037 -0.149 0.000 0.620 282 A CB -0.750 18.176 19.000 -0.124 0.000 0.822 282 A HN 0.610 nan 8.150 nan 0.000 0.443 283 K N -0.528 119.792 120.400 -0.133 0.000 2.002 283 K HA -0.149 4.168 4.320 -0.004 0.000 0.209 283 K C 1.881 178.409 176.600 -0.121 0.000 1.048 283 K CA 1.371 57.593 56.287 -0.107 0.000 0.930 283 K CB -0.277 32.193 32.500 -0.049 0.000 0.714 283 K HN 0.460 nan 8.250 nan 0.000 0.438 284 N N 0.946 119.543 118.700 -0.172 0.000 2.205 284 N HA -0.159 4.578 4.740 -0.004 0.000 0.186 284 N C 1.921 177.368 175.510 -0.104 0.000 1.015 284 N CA 1.108 54.063 53.050 -0.159 0.000 0.862 284 N CB -0.098 38.253 38.487 -0.226 0.000 0.986 284 N HN 0.234 nan 8.380 nan 0.000 0.429 285 I N 0.286 120.799 120.570 -0.096 0.000 2.202 285 I HA -0.205 3.963 4.170 -0.004 0.000 0.242 285 I C 2.181 178.252 176.117 -0.077 0.000 1.091 285 I CA 0.692 61.948 61.300 -0.073 0.000 1.368 285 I CB -0.123 37.839 38.000 -0.064 0.000 1.058 285 I HN -0.109 nan 8.210 nan 0.000 0.410 286 V N 0.857 120.718 119.914 -0.088 0.000 2.427 286 V HA -0.260 3.858 4.120 -0.004 0.000 0.248 286 V C 2.627 178.682 176.094 -0.066 0.000 1.051 286 V CA 1.882 64.134 62.300 -0.079 0.000 1.048 286 V CB -0.837 30.926 31.823 -0.100 0.000 0.666 286 V HN 0.483 nan 8.190 nan 0.000 0.456 287 A N 0.028 122.807 122.820 -0.069 0.000 1.930 287 A HA -0.058 4.260 4.320 -0.004 0.000 0.217 287 A C 2.318 179.868 177.584 -0.057 0.000 1.175 287 A CA 1.731 53.734 52.037 -0.057 0.000 0.627 287 A CB -0.648 18.317 19.000 -0.058 0.000 0.815 287 A HN 0.575 nan 8.150 nan 0.000 0.443 288 A N -1.598 121.180 122.820 -0.071 0.000 2.216 288 A HA 0.344 4.661 4.320 -0.004 0.000 0.214 288 A C 1.936 179.484 177.584 -0.060 0.000 1.160 288 A CA 1.386 53.377 52.037 -0.077 0.000 0.725 288 A CB -1.124 17.812 19.000 -0.106 0.000 0.784 288 A HN 1.930 nan 8.150 nan 0.000 0.472 289 G N -1.337 107.432 108.800 -0.052 0.000 2.153 289 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.252 289 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.252 289 G C 0.654 175.532 174.900 -0.037 0.000 0.994 289 G CA 0.544 45.620 45.100 -0.039 0.000 0.698 289 G HN 0.533 nan 8.290 nan 0.000 0.521 290 L N -0.442 120.755 121.223 -0.043 0.000 2.478 290 L HA 0.536 4.873 4.340 -0.004 0.000 0.223 290 L C 1.396 178.249 176.870 -0.027 0.000 1.140 290 L CA 1.053 55.872 54.840 -0.036 0.000 0.842 290 L CB -0.148 41.886 42.059 -0.043 0.000 0.953 290 L HN 0.760 nan 8.230 nan 0.000 0.452 291 A N -1.517 121.286 122.820 -0.029 0.000 2.597 291 A HA 0.344 4.662 4.320 -0.004 0.000 0.292 291 A C -0.598 176.972 177.584 -0.023 0.000 1.057 291 A CA -0.624 51.403 52.037 -0.016 0.000 0.674 291 A CB 0.749 19.742 19.000 -0.012 0.000 1.278 291 A HN -0.070 nan 8.150 nan 0.000 0.416 292 D N 0.114 120.509 120.400 -0.008 0.000 2.249 292 D HA 0.083 4.720 4.640 -0.004 0.000 0.205 292 D C 0.496 176.763 176.300 -0.055 0.000 0.962 292 D CA 1.429 55.414 54.000 -0.024 0.000 0.860 292 D CB 0.195 40.988 40.800 -0.011 0.000 0.955 292 D HN 0.646 nan 8.370 nan 0.000 0.505 293 R N -0.255 120.233 120.500 -0.020 0.000 2.560 293 R HA 0.519 4.857 4.340 -0.004 0.000 0.267 293 R C -1.166 175.219 176.300 0.141 0.000 1.150 293 R CA -0.903 55.154 56.100 -0.071 0.000 0.997 293 R CB 0.461 30.669 30.300 -0.153 0.000 1.250 293 R HN 0.051 nan 8.270 nan 0.000 0.433 294 C N 0.357 119.653 119.300 -0.007 0.000 2.783 294 C HA 0.657 5.114 4.460 -0.004 0.000 0.312 294 C C -0.689 174.341 174.990 0.067 0.000 1.182 294 C CA -0.560 58.510 59.018 0.087 0.000 1.432 294 C CB 1.957 29.678 27.740 -0.031 0.000 1.933 294 C HN 1.052 nan 8.230 nan 0.000 0.473 295 E N 2.756 123.051 120.200 0.158 0.000 2.166 295 E HA 0.614 4.962 4.350 -0.004 0.000 0.275 295 E C -0.735 175.935 176.600 0.116 0.000 0.941 295 E CA -0.552 55.999 56.400 0.252 0.000 0.784 295 E CB 1.227 31.113 29.700 0.311 0.000 1.115 295 E HN 0.665 nan 8.360 nan 0.000 0.399 296 I N 2.809 123.469 120.570 0.150 0.000 2.648 296 I HA 0.299 4.467 4.170 -0.004 0.000 0.304 296 I C -0.377 175.830 176.117 0.150 0.000 1.009 296 I CA -0.399 60.956 61.300 0.092 0.000 1.114 296 I CB 1.840 39.849 38.000 0.014 0.000 1.293 296 I HN 0.599 nan 8.210 nan 0.000 0.449 297 Q N 4.777 124.584 119.800 0.012 0.000 2.263 297 Q HA 0.551 4.888 4.340 -0.004 0.000 0.262 297 Q C -1.861 174.021 176.000 -0.197 0.000 0.984 297 Q CA -0.469 55.213 55.803 -0.202 0.000 0.813 297 Q CB 2.726 31.239 28.738 -0.375 0.000 1.299 297 Q HN 0.537 nan 8.270 nan 0.000 0.428 298 V N 0.296 120.091 119.914 -0.199 0.000 2.960 298 V HA 0.955 5.072 4.120 -0.004 0.000 0.315 298 V C -0.499 175.479 176.094 -0.193 0.000 1.087 298 V CA -0.582 61.605 62.300 -0.188 0.000 0.982 298 V CB 1.733 33.487 31.823 -0.115 0.000 1.039 298 V HN 0.802 nan 8.190 nan 0.000 0.437 299 S N 1.176 116.706 115.700 -0.283 0.000 2.546 299 S HA 0.881 5.349 4.470 -0.004 0.000 0.274 299 S C -1.533 172.888 174.600 -0.298 0.000 1.121 299 S CA -0.622 57.484 58.200 -0.157 0.000 0.887 299 S CB 1.754 64.874 63.200 -0.133 0.000 1.094 299 S HN 0.788 nan 8.310 nan 0.000 0.474 300 Y N -0.118 120.154 120.300 -0.046 0.000 2.665 300 Y HA 0.823 5.369 4.550 -0.006 0.000 0.336 300 Y C 0.050 175.937 175.900 -0.022 0.000 1.085 300 Y CA -0.904 57.179 58.100 -0.028 0.000 1.096 300 Y CB 2.057 40.502 38.460 -0.025 0.000 1.301 300 Y HN 1.106 nan 8.280 nan 0.000 0.493 301 A N 1.398 124.320 122.820 0.170 0.000 2.335 301 A HA 0.539 4.857 4.320 -0.004 0.000 0.304 301 A C -0.843 176.791 177.584 0.084 0.000 1.118 301 A CA -0.757 51.333 52.037 0.088 0.000 0.757 301 A CB 0.529 19.556 19.000 0.046 0.000 1.188 301 A HN 0.826 nan 8.150 nan 0.000 0.460 302 I N 2.501 123.103 120.570 0.053 0.000 2.996 302 I HA 0.162 4.329 4.170 -0.004 0.000 0.311 302 I C 1.423 177.559 176.117 0.031 0.000 1.219 302 I CA 2.338 63.657 61.300 0.033 0.000 1.452 302 I CB 0.617 38.626 38.000 0.015 0.000 1.319 302 I HN 1.415 nan 8.210 nan 0.000 0.564 303 G N 4.741 113.557 108.800 0.028 0.000 2.189 303 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.267 303 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.267 303 G C 0.036 174.952 174.900 0.027 0.000 0.975 303 G CA 0.254 45.365 45.100 0.019 0.000 0.644 303 G HN 0.625 nan 8.290 nan 0.000 0.537 304 V N 0.699 120.645 119.914 0.053 0.000 2.370 304 V HA 0.684 4.801 4.120 -0.004 0.000 0.283 304 V C 1.306 177.464 176.094 0.107 0.000 1.023 304 V CA 0.259 62.597 62.300 0.063 0.000 0.857 304 V CB 1.245 33.103 31.823 0.059 0.000 0.985 304 V HN 0.656 nan 8.190 nan 0.000 0.443 305 A N 3.836 126.709 122.820 0.089 0.000 1.930 305 A HA 0.033 4.351 4.320 -0.004 0.000 0.215 305 A C 1.124 178.800 177.584 0.153 0.000 1.176 305 A CA 0.693 52.807 52.037 0.129 0.000 0.632 305 A CB -0.065 18.985 19.000 0.083 0.000 0.819 305 A HN 0.769 nan 8.150 nan 0.000 0.445 306 E N 0.914 121.168 120.200 0.089 0.000 2.194 306 E HA 0.395 4.743 4.350 -0.004 0.000 0.284 306 E C -2.642 173.945 176.600 -0.021 0.000 1.035 306 E CA -2.654 53.774 56.400 0.046 0.000 0.836 306 E CB 0.456 30.167 29.700 0.018 0.000 1.070 306 E HN 0.112 nan 8.360 nan 0.000 0.401 307 P HA -0.089 nan 4.420 nan 0.000 0.263 307 P C 0.325 177.471 177.300 -0.257 0.000 1.168 307 P CA 0.465 63.311 63.100 -0.422 0.000 0.759 307 P CB 0.607 32.038 31.700 -0.449 0.000 0.782 308 T N -1.286 113.105 114.554 -0.271 0.000 3.043 308 T HA 0.102 4.449 4.350 -0.004 0.000 0.263 308 T C 0.629 175.244 174.700 -0.141 0.000 1.094 308 T CA 0.627 62.638 62.100 -0.148 0.000 1.127 308 T CB -0.120 68.689 68.868 -0.099 0.000 0.905 308 T HN 0.541 nan 8.240 nan 0.000 0.490 309 S N -0.127 115.455 115.700 -0.196 0.000 2.543 309 S HA 0.669 5.137 4.470 -0.004 0.000 0.274 309 S C -1.832 172.667 174.600 -0.168 0.000 1.149 309 S CA -1.112 56.998 58.200 -0.150 0.000 0.866 309 S CB 1.318 64.445 63.200 -0.121 0.000 1.111 309 S HN 0.344 nan 8.310 nan 0.000 0.457 310 I N 3.482 123.985 120.570 -0.112 0.000 2.722 310 I HA 0.555 4.723 4.170 -0.004 0.000 0.292 310 I C -0.994 175.088 176.117 -0.058 0.000 1.267 310 I CA -0.552 60.694 61.300 -0.091 0.000 1.036 310 I CB 2.297 40.258 38.000 -0.064 0.000 1.281 310 I HN 0.874 nan 8.210 nan 0.000 0.423 311 M N 7.414 126.986 119.600 -0.047 0.000 2.325 311 M HA 0.506 4.983 4.480 -0.004 0.000 0.285 311 M C -2.172 174.116 176.300 -0.021 0.000 1.119 311 M CA -0.622 54.660 55.300 -0.029 0.000 0.959 311 M CB 2.303 34.890 32.600 -0.022 0.000 1.737 311 M HN 0.419 nan 8.290 nan 0.000 0.486 312 V N 2.417 122.311 119.914 -0.034 0.000 2.435 312 V HA 0.834 4.952 4.120 -0.004 0.000 0.290 312 V C -1.174 174.854 176.094 -0.110 0.000 1.030 312 V CA -0.149 62.120 62.300 -0.052 0.000 0.881 312 V CB 1.674 33.472 31.823 -0.041 0.000 0.983 312 V HN 0.989 nan 8.190 nan 0.000 0.445 313 E N 3.464 123.550 120.200 -0.189 0.000 2.185 313 E HA 0.539 4.887 4.350 -0.004 0.000 0.261 313 E C 0.330 176.578 176.600 -0.586 0.000 0.879 313 E CA 0.131 56.287 56.400 -0.407 0.000 0.756 313 E CB 1.860 31.244 29.700 -0.528 0.000 1.152 313 E HN 0.934 nan 8.360 nan 0.000 0.416 314 T N 1.716 116.014 114.554 -0.428 0.000 3.092 314 T HA 0.170 4.518 4.350 -0.004 0.000 0.258 314 T C 0.280 174.980 174.700 0.001 0.000 1.031 314 T CA -0.203 61.784 62.100 -0.188 0.000 0.925 314 T CB -0.774 68.059 68.868 -0.059 0.000 1.036 314 T HN 0.518 nan 8.240 nan 0.000 0.544 315 F N 1.836 121.778 119.950 -0.013 0.000 3.079 315 F HA -0.140 4.384 4.527 -0.006 0.000 0.274 315 F C 1.653 177.441 175.800 -0.020 0.000 0.940 315 F CA 0.565 58.554 58.000 -0.018 0.000 0.932 315 F CB -2.509 36.478 39.000 -0.021 0.000 0.891 315 F HN 0.541 nan 8.300 nan 0.000 0.722 316 G N -0.966 107.880 108.800 0.077 0.000 2.284 316 G HA2 -0.429 3.529 3.960 -0.004 0.000 0.261 316 G HA3 -0.429 3.529 3.960 -0.004 0.000 0.261 316 G C 1.032 175.964 174.900 0.053 0.000 0.997 316 G CA 1.099 46.230 45.100 0.052 0.000 0.621 316 G HN 1.265 nan 8.290 nan 0.000 0.534 317 T N 0.428 115.034 114.554 0.087 0.000 3.163 317 T HA 0.252 4.600 4.350 -0.004 0.000 0.260 317 T C 1.100 175.819 174.700 0.033 0.000 1.156 317 T CA 1.132 63.268 62.100 0.060 0.000 1.072 317 T CB -0.258 68.656 68.868 0.075 0.000 0.937 317 T HN 0.901 nan 8.240 nan 0.000 0.528 318 E N 0.857 121.070 120.200 0.022 0.000 2.409 318 E HA 0.076 4.423 4.350 -0.004 0.000 0.257 318 E C 0.073 176.673 176.600 -0.000 0.000 1.150 318 E CA -0.471 55.930 56.400 0.002 0.000 0.942 318 E CB 0.623 30.317 29.700 -0.010 0.000 0.979 318 E HN 0.096 nan 8.360 nan 0.000 0.447 319 K N 0.501 120.897 120.400 -0.006 0.000 2.438 319 K HA 0.191 4.508 4.320 -0.004 0.000 0.206 319 K C 0.043 176.639 176.600 -0.007 0.000 1.081 319 K CA 0.200 56.483 56.287 -0.006 0.000 1.053 319 K CB 0.910 33.404 32.500 -0.009 0.000 0.908 319 K HN 0.516 nan 8.250 nan 0.000 0.556 320 V N -0.854 119.054 119.914 -0.009 0.000 2.760 320 V HA 0.578 4.695 4.120 -0.004 0.000 0.309 320 V C -3.023 173.067 176.094 -0.006 0.000 1.077 320 V CA -2.968 59.328 62.300 -0.007 0.000 0.910 320 V CB 2.267 34.085 31.823 -0.008 0.000 1.008 320 V HN -0.194 nan 8.190 nan 0.000 0.424 321 P HA 0.089 nan 4.420 nan 0.000 0.261 321 P C 1.222 178.518 177.300 -0.007 0.000 1.173 321 P CA 0.749 63.845 63.100 -0.005 0.000 0.760 321 P CB 0.671 32.369 31.700 -0.003 0.000 0.783 322 S N 3.180 118.872 115.700 -0.013 0.000 2.393 322 S HA -0.340 4.128 4.470 -0.004 0.000 0.234 322 S C 1.660 176.255 174.600 -0.007 0.000 1.064 322 S CA 1.769 59.959 58.200 -0.017 0.000 1.088 322 S CB -0.888 62.296 63.200 -0.028 0.000 0.939 322 S HN 0.714 nan 8.310 nan 0.000 0.448 323 E N 2.382 122.579 120.200 -0.005 0.000 2.072 323 E HA -0.410 3.938 4.350 -0.004 0.000 0.218 323 E C 2.302 178.908 176.600 0.010 0.000 1.051 323 E CA 2.143 58.544 56.400 0.001 0.000 0.880 323 E CB -0.588 29.113 29.700 0.001 0.000 0.783 323 E HN 0.846 nan 8.360 nan 0.000 0.473 324 Q N 0.352 120.159 119.800 0.011 0.000 2.224 324 Q HA -0.148 4.190 4.340 -0.004 0.000 0.203 324 Q C 2.384 178.400 176.000 0.027 0.000 0.970 324 Q CA 1.333 57.148 55.803 0.020 0.000 0.865 324 Q CB -0.311 28.438 28.738 0.017 0.000 0.922 324 Q HN 0.408 nan 8.270 nan 0.000 0.445 325 L N 1.394 122.626 121.223 0.016 0.000 2.217 325 L HA -0.042 4.296 4.340 -0.004 0.000 0.211 325 L C 1.763 178.653 176.870 0.035 0.000 1.107 325 L CA 1.945 56.796 54.840 0.017 0.000 0.783 325 L CB -0.267 41.791 42.059 -0.001 0.000 0.919 325 L HN 0.257 nan 8.230 nan 0.000 0.442 326 T N -1.633 112.938 114.554 0.028 0.000 3.031 326 T HA 0.028 4.376 4.350 -0.004 0.000 0.254 326 T C 1.624 176.357 174.700 0.055 0.000 1.060 326 T CA 0.250 62.371 62.100 0.035 0.000 1.135 326 T CB -0.055 68.820 68.868 0.013 0.000 0.896 326 T HN 0.059 nan 8.240 nan 0.000 0.472 327 L N 0.718 121.971 121.223 0.050 0.000 2.313 327 L HA 0.331 4.669 4.340 -0.004 0.000 0.214 327 L C 1.960 178.883 176.870 0.088 0.000 1.119 327 L CA 0.852 55.725 54.840 0.056 0.000 0.809 327 L CB -1.072 41.011 42.059 0.039 0.000 0.933 327 L HN 0.207 nan 8.230 nan 0.000 0.449 328 L N -1.906 119.380 121.223 0.105 0.000 2.131 328 L HA -0.096 4.241 4.340 -0.004 0.000 0.206 328 L C 2.337 179.347 176.870 0.233 0.000 1.087 328 L CA 0.807 55.743 54.840 0.162 0.000 0.767 328 L CB -0.126 41.999 42.059 0.110 0.000 0.917 328 L HN -0.026 nan 8.230 nan 0.000 0.441 329 V N 0.450 120.500 119.914 0.228 0.000 2.219 329 V HA -0.345 3.772 4.120 -0.004 0.000 0.248 329 V C 2.541 178.861 176.094 0.378 0.000 1.053 329 V CA 2.398 64.915 62.300 0.362 0.000 1.009 329 V CB -0.758 31.194 31.823 0.215 0.000 0.636 329 V HN 0.559 nan 8.190 nan 0.000 0.445 330 R N 0.497 121.126 120.500 0.214 0.000 2.285 330 R HA -0.067 4.270 4.340 -0.004 0.000 0.213 330 R C 1.761 178.136 176.300 0.125 0.000 1.068 330 R CA 1.025 57.224 56.100 0.165 0.000 1.004 330 R CB -0.708 29.647 30.300 0.091 0.000 0.873 330 R HN 0.592 nan 8.270 nan 0.000 0.467 331 E N -0.268 120.007 120.200 0.125 0.000 2.060 331 E HA 0.033 4.380 4.350 -0.004 0.000 0.189 331 E C 0.948 177.504 176.600 -0.073 0.000 0.974 331 E CA 0.787 57.209 56.400 0.037 0.000 0.808 331 E CB -0.022 29.724 29.700 0.076 0.000 0.768 331 E HN 0.270 nan 8.360 nan 0.000 0.453 332 F N -0.529 119.327 119.950 -0.156 0.000 2.179 332 F HA 0.105 4.629 4.527 -0.005 0.000 0.292 332 F C 0.469 176.005 175.800 -0.439 0.000 1.089 332 F CA 0.667 58.414 58.000 -0.423 0.000 1.295 332 F CB 0.252 38.764 39.000 -0.813 0.000 1.041 332 F HN -0.124 nan 8.300 nan 0.000 0.487 333 F N -0.613 119.488 119.950 0.252 0.000 2.440 333 F HA 0.336 4.862 4.527 -0.003 0.000 0.328 333 F C -0.150 175.732 175.800 0.137 0.000 1.070 333 F CA -1.307 56.819 58.000 0.210 0.000 1.011 333 F CB 0.397 39.544 39.000 0.245 0.000 1.226 333 F HN -0.360 nan 8.300 nan 0.000 0.491 334 D N 1.736 122.328 120.400 0.320 0.000 2.427 334 D HA 0.260 4.898 4.640 -0.004 0.000 0.226 334 D C -0.101 176.323 176.300 0.206 0.000 1.076 334 D CA -0.255 53.868 54.000 0.205 0.000 0.849 334 D CB 1.154 42.043 40.800 0.147 0.000 1.052 334 D HN 0.273 nan 8.370 nan 0.000 0.515 335 L N 3.209 124.547 121.223 0.191 0.000 2.629 335 L HA 0.247 4.584 4.340 -0.004 0.000 0.230 335 L C 0.931 177.953 176.870 0.254 0.000 1.151 335 L CA 0.163 55.125 54.840 0.204 0.000 0.924 335 L CB -0.847 41.314 42.059 0.170 0.000 1.137 335 L HN 0.217 nan 8.230 nan 0.000 0.457 336 R N 0.870 121.490 120.500 0.199 0.000 2.543 336 R HA 0.111 4.449 4.340 -0.004 0.000 0.277 336 R C -1.094 175.316 176.300 0.182 0.000 1.074 336 R CA -1.423 54.808 56.100 0.219 0.000 1.076 336 R CB 0.071 30.471 30.300 0.167 0.000 0.993 336 R HN -0.089 nan 8.270 nan 0.000 0.459 337 P HA -0.250 nan 4.420 nan 0.000 0.218 337 P C 0.249 177.493 177.300 -0.093 0.000 1.165 337 P CA 1.854 64.975 63.100 0.036 0.000 0.922 337 P CB -0.062 31.766 31.700 0.214 0.000 0.794 338 Y N -1.151 119.156 120.300 0.012 0.000 2.496 338 Y HA 0.315 4.862 4.550 -0.005 0.000 0.313 338 Y C 2.231 178.150 175.900 0.032 0.000 1.184 338 Y CA 0.515 58.623 58.100 0.015 0.000 1.275 338 Y CB -0.786 37.680 38.460 0.011 0.000 1.103 338 Y HN 0.015 nan 8.280 nan 0.000 0.513 339 G N -1.047 107.809 108.800 0.093 0.000 2.780 339 G HA2 0.021 3.978 3.960 -0.004 0.000 0.198 339 G HA3 0.021 3.978 3.960 -0.004 0.000 0.198 339 G C 1.229 176.166 174.900 0.062 0.000 1.067 339 G CA 0.034 45.189 45.100 0.092 0.000 0.765 339 G HN 0.323 nan 8.290 nan 0.000 0.581 340 L N 0.787 122.029 121.223 0.030 0.000 2.179 340 L HA 0.262 4.600 4.340 -0.004 0.000 0.208 340 L C 2.518 179.369 176.870 -0.032 0.000 1.096 340 L CA 0.742 55.587 54.840 0.009 0.000 0.779 340 L CB -0.604 41.448 42.059 -0.012 0.000 0.922 340 L HN 0.040 nan 8.230 nan 0.000 0.443 341 I N -0.160 120.360 120.570 -0.083 0.000 2.315 341 I HA -0.183 3.985 4.170 -0.004 0.000 0.248 341 I C 2.579 178.691 176.117 -0.007 0.000 1.117 341 I CA 1.066 62.318 61.300 -0.080 0.000 1.404 341 I CB -0.476 37.409 38.000 -0.191 0.000 1.071 341 I HN 0.417 nan 8.210 nan 0.000 0.419 342 Q N 0.206 120.009 119.800 0.006 0.000 2.096 342 Q HA -0.155 4.183 4.340 -0.004 0.000 0.197 342 Q C 2.185 178.209 176.000 0.040 0.000 0.964 342 Q CA 1.244 57.071 55.803 0.040 0.000 0.838 342 Q CB -0.430 28.340 28.738 0.053 0.000 0.906 342 Q HN 0.533 nan 8.270 nan 0.000 0.444 343 M N 0.122 119.743 119.600 0.035 0.000 2.108 343 M HA -0.195 4.283 4.480 -0.004 0.000 0.257 343 M C 1.056 177.330 176.300 -0.043 0.000 1.071 343 M CA 1.626 56.941 55.300 0.025 0.000 1.093 343 M CB 0.111 32.739 32.600 0.047 0.000 1.345 343 M HN 0.137 nan 8.290 nan 0.000 0.403 344 L N -0.816 120.388 121.223 -0.033 0.000 2.766 344 L HA 0.189 4.526 4.340 -0.004 0.000 0.242 344 L C 0.176 177.087 176.870 0.067 0.000 1.136 344 L CA -0.355 54.479 54.840 -0.011 0.000 0.933 344 L CB 0.184 42.263 42.059 0.034 0.000 1.241 344 L HN 0.243 nan 8.230 nan 0.000 0.522 345 D N 1.296 121.737 120.400 0.069 0.000 2.737 345 D HA -0.201 4.436 4.640 -0.004 0.000 0.238 345 D C 0.660 177.074 176.300 0.190 0.000 1.157 345 D CA 0.548 54.617 54.000 0.114 0.000 0.694 345 D CB -0.754 40.079 40.800 0.056 0.000 1.021 345 D HN 0.280 nan 8.370 nan 0.000 0.420 346 L N 0.098 121.430 121.223 0.182 0.000 2.599 346 L HA -0.008 4.329 4.340 -0.004 0.000 0.230 346 L C 1.230 178.268 176.870 0.279 0.000 1.141 346 L CA -0.007 54.990 54.840 0.260 0.000 0.877 346 L CB -0.084 42.096 42.059 0.203 0.000 1.009 346 L HN 0.186 nan 8.230 nan 0.000 0.447 347 L N 0.918 122.268 121.223 0.212 0.000 2.480 347 L HA 0.265 4.603 4.340 -0.004 0.000 0.243 347 L C -0.599 176.171 176.870 -0.166 0.000 1.315 347 L CA 0.574 55.441 54.840 0.045 0.000 1.231 347 L CB -1.963 40.057 42.059 -0.065 0.000 1.444 347 L HN 0.204 nan 8.230 nan 0.000 0.409 348 H N 0.285 119.412 119.070 0.095 0.000 3.037 348 H HA 0.394 4.947 4.556 -0.004 0.000 0.355 348 H C -2.388 172.954 175.328 0.023 0.000 1.263 348 H CA -1.149 54.922 56.048 0.038 0.000 1.129 348 H CB 2.098 31.856 29.762 -0.006 0.000 1.861 348 H HN 0.010 nan 8.280 nan 0.000 0.546 349 P HA 0.147 nan 4.420 nan 0.000 0.247 349 P C 0.141 177.429 177.300 -0.020 0.000 1.756 349 P CA 0.130 63.281 63.100 0.084 0.000 1.117 349 P CB -0.337 31.415 31.700 0.087 0.000 1.869 350 I N -2.218 118.194 120.570 -0.263 0.000 4.050 350 I HA 0.232 4.400 4.170 -0.004 0.000 0.327 350 I C -0.040 175.814 176.117 -0.438 0.000 1.473 350 I CA -0.500 60.599 61.300 -0.335 0.000 1.124 350 I CB -0.009 37.763 38.000 -0.380 0.000 1.129 350 I HN -0.128 nan 8.210 nan 0.000 0.428 351 Y N 1.627 121.969 120.300 0.071 0.000 2.436 351 Y HA 0.165 4.714 4.550 -0.003 0.000 0.288 351 Y C 2.528 178.462 175.900 0.056 0.000 1.112 351 Y CA 0.830 58.968 58.100 0.062 0.000 1.220 351 Y CB -0.267 38.244 38.460 0.086 0.000 1.073 351 Y HN 0.113 nan 8.280 nan 0.000 0.552 352 K N 1.461 121.970 120.400 0.182 0.000 2.034 352 K HA -0.316 4.002 4.320 -0.004 0.000 0.214 352 K C 2.028 178.693 176.600 0.109 0.000 1.051 352 K CA 2.248 58.615 56.287 0.132 0.000 0.931 352 K CB -0.310 32.255 32.500 0.108 0.000 0.715 352 K HN 0.372 nan 8.250 nan 0.000 0.446 353 E N -0.738 119.529 120.200 0.112 0.000 2.219 353 E HA -0.208 4.140 4.350 -0.004 0.000 0.198 353 E C 1.302 178.004 176.600 0.171 0.000 0.998 353 E CA 1.531 58.024 56.400 0.154 0.000 0.818 353 E CB -0.076 29.750 29.700 0.211 0.000 0.741 353 E HN 0.406 nan 8.360 nan 0.000 0.477 354 T N -1.070 113.530 114.554 0.076 0.000 3.100 354 T HA 0.204 4.551 4.350 -0.004 0.000 0.253 354 T C 1.292 175.809 174.700 -0.306 0.000 1.118 354 T CA 0.664 62.708 62.100 -0.093 0.000 1.058 354 T CB -0.004 68.755 68.868 -0.182 0.000 0.953 354 T HN 0.291 nan 8.240 nan 0.000 0.515 355 A N 0.446 123.224 122.820 -0.070 0.000 2.209 355 A HA 0.635 4.952 4.320 -0.004 0.000 0.212 355 A C 1.041 178.581 177.584 -0.074 0.000 1.158 355 A CA 0.655 52.679 52.037 -0.021 0.000 0.742 355 A CB -0.198 18.838 19.000 0.059 0.000 0.790 355 A HN 0.555 nan 8.150 nan 0.000 0.472 356 A N -2.378 120.364 122.820 -0.130 0.000 2.455 356 A HA 0.584 4.901 4.320 -0.004 0.000 0.300 356 A C -0.232 177.179 177.584 -0.288 0.000 1.040 356 A CA -0.588 51.242 52.037 -0.345 0.000 0.697 356 A CB 0.363 19.063 19.000 -0.501 0.000 1.265 356 A HN 1.003 nan 8.150 nan 0.000 0.407 357 Y N -0.324 119.910 120.300 -0.111 0.000 3.892 357 Y HA -0.012 4.536 4.550 -0.002 0.000 0.231 357 Y C 1.033 176.430 175.900 -0.837 0.000 1.266 357 Y CA 1.454 59.314 58.100 -0.399 0.000 1.856 357 Y CB -1.686 36.645 38.460 -0.215 0.000 1.578 357 Y HN 2.629 nan 8.280 nan 0.000 0.669 358 G N -0.759 107.778 108.800 -0.437 0.000 2.785 358 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.686 358 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.686 358 G C 0.074 174.944 174.900 -0.050 0.000 1.155 358 G CA -0.272 44.721 45.100 -0.177 0.000 0.760 358 G HN 0.612 nan 8.290 nan 0.000 0.624 359 H N 0.340 119.351 119.070 -0.098 0.000 2.553 359 H HA 0.244 4.798 4.556 -0.003 0.000 0.265 359 H C 0.329 175.638 175.328 -0.032 0.000 0.964 359 H CA 0.870 56.845 56.048 -0.121 0.000 1.156 359 H CB 0.421 29.949 29.762 -0.390 0.000 1.411 359 H HN 0.339 nan 8.280 nan 0.000 0.558 360 F N -0.686 119.504 119.950 0.401 0.000 2.577 360 F HA 0.502 5.026 4.527 -0.005 0.000 0.318 360 F C 1.219 177.102 175.800 0.139 0.000 1.065 360 F CA -0.577 57.602 58.000 0.299 0.000 0.929 360 F CB 1.940 41.082 39.000 0.236 0.000 1.237 360 F HN 0.073 nan 8.300 nan 0.000 0.468 361 G N 0.961 109.917 108.800 0.259 0.000 2.253 361 G HA2 -0.179 3.778 3.960 -0.004 0.000 0.209 361 G HA3 -0.179 3.778 3.960 -0.004 0.000 0.209 361 G C -0.021 174.816 174.900 -0.106 0.000 0.997 361 G CA -0.778 44.372 45.100 0.083 0.000 0.640 361 G HN 0.500 nan 8.290 nan 0.000 0.496 362 R N 1.539 121.856 120.500 -0.305 0.000 2.296 362 R HA 0.338 4.676 4.340 -0.004 0.000 0.327 362 R C 0.773 176.669 176.300 -0.673 0.000 1.137 362 R CA -0.352 55.348 56.100 -0.667 0.000 1.020 362 R CB 0.608 30.070 30.300 -1.396 0.000 1.110 362 R HN 0.469 nan 8.270 nan 0.000 0.499 363 E N 1.966 121.957 120.200 -0.348 0.000 2.393 363 E HA -0.212 4.135 4.350 -0.004 0.000 0.201 363 E C 1.268 177.739 176.600 -0.215 0.000 1.025 363 E CA 1.144 57.412 56.400 -0.220 0.000 0.856 363 E CB -0.024 29.614 29.700 -0.105 0.000 0.771 363 E HN 0.684 nan 8.360 nan 0.000 0.526 364 H N -0.954 117.932 119.070 -0.307 0.000 2.548 364 H HA 0.087 4.641 4.556 -0.004 0.000 0.265 364 H C 0.314 175.525 175.328 -0.196 0.000 0.969 364 H CA -0.297 55.613 56.048 -0.230 0.000 1.155 364 H CB -0.163 29.468 29.762 -0.218 0.000 1.394 364 H HN -0.100 nan 8.280 nan 0.000 0.570 365 F N 2.579 122.094 119.950 -0.726 0.000 2.459 365 F HA 0.210 4.734 4.527 -0.004 0.000 0.346 365 F C -1.222 174.144 175.800 -0.723 0.000 1.128 365 F CA -3.016 54.402 58.000 -0.971 0.000 1.268 365 F CB 0.885 38.899 39.000 -1.643 0.000 1.161 365 F HN 0.001 nan 8.300 nan 0.000 0.583 366 P HA -0.160 nan 4.420 nan 0.000 0.219 366 P C 0.967 178.299 177.300 0.053 0.000 1.146 366 P CA 1.692 64.742 63.100 -0.084 0.000 0.808 366 P CB -0.136 31.590 31.700 0.043 0.000 0.779 367 W N -1.267 120.058 121.300 0.042 0.000 3.139 367 W HA 0.269 4.928 4.660 -0.002 0.000 0.260 367 W C 1.225 177.896 176.519 0.254 0.000 1.312 367 W CA 0.057 57.479 57.345 0.129 0.000 1.606 367 W CB -0.861 28.638 29.460 0.065 0.000 1.118 367 W HN -0.197 nan 8.180 nan 0.000 0.675 368 E N 1.124 121.320 120.200 -0.007 0.000 2.442 368 E HA 0.017 4.365 4.350 -0.004 0.000 0.195 368 E C 0.577 177.214 176.600 0.062 0.000 1.030 368 E CA 0.563 56.972 56.400 0.015 0.000 0.869 368 E CB -0.095 29.514 29.700 -0.152 0.000 0.857 368 E HN 0.024 nan 8.360 nan 0.000 0.505 369 K N 1.457 121.928 120.400 0.119 0.000 2.326 369 K HA 0.119 4.437 4.320 -0.004 0.000 0.275 369 K C 0.133 176.823 176.600 0.150 0.000 1.018 369 K CA 0.024 56.388 56.287 0.128 0.000 0.962 369 K CB 0.609 33.198 32.500 0.148 0.000 0.953 369 K HN -0.044 nan 8.250 nan 0.000 0.475 370 T N -0.328 114.266 114.554 0.067 0.000 3.155 370 T HA 0.258 4.605 4.350 -0.004 0.000 0.384 370 T C -0.068 174.646 174.700 0.024 0.000 1.351 370 T CA -0.832 61.273 62.100 0.008 0.000 1.198 370 T CB 0.267 69.119 68.868 -0.026 0.000 1.106 370 T HN 0.355 nan 8.240 nan 0.000 0.564 371 D N 1.603 122.042 120.400 0.066 0.000 2.379 371 D HA 0.019 4.656 4.640 -0.004 0.000 0.218 371 D C 1.589 177.916 176.300 0.045 0.000 1.006 371 D CA 0.170 54.213 54.000 0.072 0.000 0.893 371 D CB 0.056 40.930 40.800 0.124 0.000 1.019 371 D HN 0.425 nan 8.370 nan 0.000 0.503 372 K N 1.043 121.463 120.400 0.033 0.000 2.504 372 K HA 0.237 4.554 4.320 -0.004 0.000 0.195 372 K C 1.898 178.406 176.600 -0.153 0.000 1.036 372 K CA 0.610 56.879 56.287 -0.031 0.000 0.984 372 K CB 0.107 32.599 32.500 -0.015 0.000 0.788 372 K HN 0.148 nan 8.250 nan 0.000 0.488 373 A N 2.182 124.936 122.820 -0.109 0.000 1.834 373 A HA -0.281 4.037 4.320 -0.004 0.000 0.216 373 A C 2.225 179.732 177.584 -0.129 0.000 1.203 373 A CA 1.653 53.616 52.037 -0.124 0.000 0.621 373 A CB -0.686 18.266 19.000 -0.081 0.000 0.841 373 A HN 0.209 nan 8.150 nan 0.000 0.446 374 Q N -0.759 118.995 119.800 -0.077 0.000 2.173 374 Q HA -0.128 4.210 4.340 -0.004 0.000 0.208 374 Q C 1.947 177.904 176.000 -0.071 0.000 0.989 374 Q CA 1.682 57.450 55.803 -0.058 0.000 0.872 374 Q CB -0.383 28.341 28.738 -0.024 0.000 0.909 374 Q HN 0.681 nan 8.270 nan 0.000 0.420 375 L N -0.901 120.270 121.223 -0.087 0.000 2.240 375 L HA -0.051 4.287 4.340 -0.004 0.000 0.211 375 L C 1.711 178.389 176.870 -0.319 0.000 1.106 375 L CA 0.430 55.236 54.840 -0.057 0.000 0.793 375 L CB -0.004 42.123 42.059 0.114 0.000 0.927 375 L HN 0.262 nan 8.230 nan 0.000 0.446 376 L N -0.949 119.942 121.223 -0.554 0.000 2.395 376 L HA -0.117 4.221 4.340 -0.004 0.000 0.218 376 L C 2.567 179.242 176.870 -0.325 0.000 1.130 376 L CA 0.661 55.063 54.840 -0.731 0.000 0.826 376 L CB -0.216 41.518 42.059 -0.543 0.000 0.941 376 L HN 0.240 nan 8.230 nan 0.000 0.451 377 R N -0.252 120.130 120.500 -0.196 0.000 2.080 377 R HA -0.097 4.240 4.340 -0.004 0.000 0.222 377 R C 1.703 177.967 176.300 -0.060 0.000 1.107 377 R CA 1.016 57.054 56.100 -0.102 0.000 0.980 377 R CB 0.060 30.316 30.300 -0.073 0.000 0.879 377 R HN 0.260 nan 8.270 nan 0.000 0.439 378 D N 0.805 121.181 120.400 -0.040 0.000 2.158 378 D HA -0.162 4.476 4.640 -0.004 0.000 0.197 378 D C 1.370 177.686 176.300 0.027 0.000 0.995 378 D CA 1.407 55.411 54.000 0.008 0.000 0.846 378 D CB -0.155 40.670 40.800 0.043 0.000 0.941 378 D HN 0.246 nan 8.370 nan 0.000 0.456 379 A N -0.400 122.439 122.820 0.032 0.000 2.239 379 A HA 0.385 4.702 4.320 -0.004 0.000 0.209 379 A C 0.756 178.357 177.584 0.028 0.000 1.171 379 A CA 0.884 52.965 52.037 0.073 0.000 0.768 379 A CB -0.054 19.042 19.000 0.160 0.000 0.790 379 A HN 0.180 nan 8.150 nan 0.000 0.478 380 A N -1.605 121.215 122.820 -0.000 0.000 2.500 380 A HA 0.537 4.854 4.320 -0.004 0.000 0.288 380 A C 0.573 178.152 177.584 -0.009 0.000 1.045 380 A CA 0.106 52.141 52.037 -0.004 0.000 0.830 380 A CB -0.236 18.756 19.000 -0.014 0.000 1.337 380 A HN 1.793 nan 8.150 nan 0.000 0.400 381 G N 2.003 110.802 108.800 -0.002 0.000 2.144 381 G HA2 -0.055 3.902 3.960 -0.004 0.000 0.251 381 G HA3 -0.055 3.902 3.960 -0.004 0.000 0.251 381 G C 0.720 175.616 174.900 -0.008 0.000 0.780 381 G CA 0.904 46.001 45.100 -0.004 0.000 1.183 381 G HN 2.150 nan 8.290 nan 0.000 0.345 382 L N 2.256 123.477 121.223 -0.004 0.000 1.924 382 L HA 0.035 4.372 4.340 -0.004 0.000 0.222 382 L C 1.964 178.830 176.870 -0.007 0.000 1.081 382 L CA 2.435 57.271 54.840 -0.007 0.000 0.780 382 L CB -0.479 41.580 42.059 0.000 0.000 0.891 382 L HN 0.677 nan 8.230 nan 0.000 0.434 383 K N 0.000 120.398 120.400 -0.003 0.000 2.780 383 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 383 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 383 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 383 K HN 0.000 nan 8.250 nan 0.000 0.543