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 3gn0_1_B DATA FIRST_RESID 5 DATA SEQUENCE SRTIGIIGAP FSKGQPRGGV EEGPTVLRKA GLLEKLKEQE CDVKDYGDLP DATA SEQUENCE FADIPNDSPF QIVKNPRSVG KASEQLAGKV AEVKKNGRIS LVLGGDHSLA DATA SEQUENCE IGSISGHARV HPDLGVIWVD AHTDINTPLT TTSGNLHGQP VSFLLKELKG DATA SEQUENCE KIPDVPGFSW VTPCISAKDI VYIGLRDVDP GEHYILKTLG IKYFSMTEVD DATA SEQUENCE RLGIGKVMEE TLSYLLGRKK RPIHLSFDVD GLDPSFTPAT GTPVVGGLTY DATA SEQUENCE REGLYITEEI YKTGLLSGLD IMEVNPSLGK TPEEVTRTVN TAVAITLACF DATA SEQUENCE GLAREGNHKP IDYLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.627 174.600 0.045 0.000 1.055 5 S CA 0.000 58.218 58.200 0.030 0.000 1.107 5 S CB 0.000 63.212 63.200 0.020 0.000 0.593 6 R N 1.633 122.161 120.500 0.047 0.000 2.943 6 R HA 0.317 4.657 4.340 -0.001 0.000 0.276 6 R C -1.462 174.864 176.300 0.042 0.000 1.076 6 R CA 0.393 56.534 56.100 0.068 0.000 0.899 6 R CB 0.071 30.445 30.300 0.124 0.000 1.424 6 R HN 0.671 nan 8.270 nan 0.000 0.344 7 T N 3.849 118.420 114.554 0.027 0.000 2.926 7 T HA 0.417 4.766 4.350 -0.001 0.000 0.307 7 T C 0.622 175.307 174.700 -0.026 0.000 1.059 7 T CA -0.267 61.832 62.100 -0.001 0.000 1.122 7 T CB 0.599 69.479 68.868 0.021 0.000 0.972 7 T HN 0.247 nan 8.240 nan 0.000 0.545 8 I N 1.251 121.770 120.570 -0.086 0.000 2.603 8 I HA 0.573 4.743 4.170 -0.001 0.000 0.300 8 I C 0.634 176.739 176.117 -0.020 0.000 1.017 8 I CA -0.884 60.327 61.300 -0.149 0.000 1.098 8 I CB 1.564 39.333 38.000 -0.384 0.000 1.279 8 I HN 0.857 nan 8.210 nan 0.000 0.437 9 G N 6.310 115.120 108.800 0.016 0.000 2.990 9 G HA2 0.538 4.498 3.960 -0.001 0.000 0.300 9 G HA3 0.538 4.498 3.960 -0.001 0.000 0.300 9 G C -0.486 174.461 174.900 0.078 0.000 1.498 9 G CA -0.245 44.939 45.100 0.140 0.000 1.074 9 G HN 0.295 nan 8.290 nan 0.000 0.542 10 I N 2.406 123.060 120.570 0.140 0.000 2.575 10 I HA 0.381 4.550 4.170 -0.001 0.000 0.285 10 I C 0.193 176.379 176.117 0.116 0.000 1.085 10 I CA -0.545 60.806 61.300 0.086 0.000 1.403 10 I CB 1.023 39.053 38.000 0.050 0.000 1.409 10 I HN 0.281 nan 8.210 nan 0.000 0.557 11 I N 4.220 124.825 120.570 0.059 0.000 2.500 11 I HA 0.341 4.511 4.170 -0.001 0.000 0.286 11 I C 0.420 176.570 176.117 0.056 0.000 1.063 11 I CA -0.551 60.779 61.300 0.050 0.000 1.062 11 I CB 2.100 40.104 38.000 0.006 0.000 1.223 11 I HN 0.631 nan 8.210 nan 0.000 0.435 12 G N 4.247 113.073 108.800 0.044 0.000 2.370 12 G HA2 0.570 4.530 3.960 -0.001 0.000 0.272 12 G HA3 0.570 4.530 3.960 -0.001 0.000 0.272 12 G C -0.154 174.791 174.900 0.076 0.000 1.208 12 G CA -0.287 44.845 45.100 0.053 0.000 0.856 12 G HN 0.761 nan 8.290 nan 0.000 0.500 13 A N 4.726 127.647 122.820 0.169 0.000 3.105 13 A HA 0.602 4.921 4.320 -0.001 0.000 0.336 13 A C -2.252 175.596 177.584 0.439 0.000 1.042 13 A CA -1.239 51.016 52.037 0.362 0.000 0.851 13 A CB 1.111 20.317 19.000 0.343 0.000 1.068 13 A HN 0.483 nan 8.150 nan 0.000 0.477 14 P HA 0.236 nan 4.420 nan 0.000 0.256 14 P C -1.024 176.574 177.300 0.497 0.000 1.688 14 P CA 0.345 63.645 63.100 0.333 0.000 1.162 14 P CB -0.446 31.377 31.700 0.206 0.000 1.870 15 F N 2.526 122.591 119.950 0.192 0.000 2.565 15 F HA 0.426 4.952 4.527 -0.001 0.000 0.313 15 F C 0.674 176.476 175.800 0.002 0.000 1.091 15 F CA -0.503 57.507 58.000 0.016 0.000 0.915 15 F CB 2.373 41.190 39.000 -0.306 0.000 1.208 15 F HN 0.102 nan 8.300 nan 0.000 0.453 16 S N 2.571 117.799 115.700 -0.787 0.000 2.744 16 S HA 0.166 4.636 4.470 -0.001 0.000 0.265 16 S C 0.802 174.995 174.600 -0.679 0.000 1.065 16 S CA -0.362 57.521 58.200 -0.528 0.000 1.191 16 S CB -0.140 62.901 63.200 -0.265 0.000 1.150 16 S HN 0.694 nan 8.310 nan 0.000 0.646 17 K N 1.313 120.971 120.400 -1.236 0.000 2.574 17 K HA 0.082 4.402 4.320 -0.001 0.000 0.193 17 K C 1.681 178.128 176.600 -0.256 0.000 1.035 17 K CA 0.780 56.684 56.287 -0.639 0.000 0.982 17 K CB -0.351 31.858 32.500 -0.485 0.000 0.795 17 K HN 0.549 nan 8.250 nan 0.000 0.491 18 G N 1.412 110.109 108.800 -0.170 0.000 2.813 18 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.209 18 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.209 18 G C 0.240 175.047 174.900 -0.155 0.000 1.150 18 G CA 0.215 45.358 45.100 0.072 0.000 0.785 18 G HN 0.351 nan 8.290 nan 0.000 0.535 19 Q N -2.235 117.379 119.800 -0.311 0.000 2.534 19 Q HA 0.513 4.852 4.340 -0.001 0.000 0.290 19 Q C -2.692 173.152 176.000 -0.260 0.000 0.991 19 Q CA -1.576 53.942 55.803 -0.474 0.000 0.783 19 Q CB 1.229 29.391 28.738 -0.960 0.000 1.470 19 Q HN -0.119 nan 8.270 nan 0.000 0.406 20 P HA -0.052 nan 4.420 nan 0.000 0.217 20 P C -0.589 176.658 177.300 -0.089 0.000 1.151 20 P CA 0.940 63.976 63.100 -0.108 0.000 0.828 20 P CB 0.254 31.914 31.700 -0.066 0.000 0.788 21 R N 0.625 121.074 120.500 -0.085 0.000 2.242 21 R HA 0.436 4.775 4.340 -0.001 0.000 0.334 21 R C 0.880 177.144 176.300 -0.061 0.000 1.071 21 R CA -0.326 55.743 56.100 -0.052 0.000 0.922 21 R CB 0.347 30.634 30.300 -0.022 0.000 1.023 21 R HN 0.081 nan 8.270 nan 0.000 0.458 22 G N 0.423 109.190 108.800 -0.054 0.000 2.569 22 G HA2 0.400 4.360 3.960 -0.001 0.000 0.249 22 G HA3 0.400 4.360 3.960 -0.001 0.000 0.249 22 G C 0.814 175.699 174.900 -0.026 0.000 1.216 22 G CA 0.281 45.349 45.100 -0.053 0.000 0.845 22 G HN 0.680 nan 8.290 nan 0.000 0.568 23 G N -0.980 107.810 108.800 -0.017 0.000 2.391 23 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.204 23 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.204 23 G C 1.391 176.301 174.900 0.016 0.000 1.012 23 G CA 0.768 45.870 45.100 0.004 0.000 0.651 23 G HN 1.524 nan 8.290 nan 0.000 0.494 24 V N 2.914 122.834 119.914 0.011 0.000 2.867 24 V HA -0.005 4.114 4.120 -0.001 0.000 0.260 24 V C 2.500 178.623 176.094 0.048 0.000 1.099 24 V CA 2.794 65.114 62.300 0.032 0.000 1.122 24 V CB -0.116 31.726 31.823 0.031 0.000 0.708 24 V HN 0.696 nan 8.190 nan 0.000 0.490 25 E N -0.864 119.358 120.200 0.036 0.000 2.482 25 E HA -0.134 4.216 4.350 -0.001 0.000 0.196 25 E C 1.286 177.933 176.600 0.077 0.000 1.047 25 E CA 0.576 57.021 56.400 0.075 0.000 0.869 25 E CB -0.135 29.603 29.700 0.062 0.000 0.836 25 E HN 0.594 nan 8.360 nan 0.000 0.520 26 E N 0.811 121.044 120.200 0.055 0.000 2.479 26 E HA 0.100 4.449 4.350 -0.001 0.000 0.193 26 E C 1.738 178.369 176.600 0.051 0.000 1.049 26 E CA 0.570 56.999 56.400 0.048 0.000 0.870 26 E CB 0.153 29.874 29.700 0.035 0.000 0.944 26 E HN 0.467 nan 8.360 nan 0.000 0.492 27 G N 2.700 111.536 108.800 0.061 0.000 2.491 27 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 27 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 27 G C -0.787 174.147 174.900 0.056 0.000 1.180 27 G CA 0.543 45.679 45.100 0.060 0.000 0.774 27 G HN 0.294 nan 8.290 nan 0.000 0.562 28 P HA -0.021 nan 4.420 nan 0.000 0.218 28 P C 1.966 179.290 177.300 0.039 0.000 1.148 28 P CA 1.564 64.697 63.100 0.056 0.000 0.822 28 P CB -0.092 31.648 31.700 0.067 0.000 0.784 29 T N -0.558 114.019 114.554 0.038 0.000 2.732 29 T HA -0.097 4.252 4.350 -0.001 0.000 0.261 29 T C 1.803 176.518 174.700 0.024 0.000 1.040 29 T CA 1.780 63.896 62.100 0.027 0.000 1.145 29 T CB -1.071 67.813 68.868 0.027 0.000 0.866 29 T HN -0.001 nan 8.240 nan 0.000 0.427 30 V N 0.554 120.484 119.914 0.027 0.000 2.515 30 V HA -0.019 4.101 4.120 -0.001 0.000 0.250 30 V C 2.308 178.416 176.094 0.023 0.000 1.058 30 V CA 1.349 63.664 62.300 0.025 0.000 1.064 30 V CB -1.244 30.596 31.823 0.028 0.000 0.675 30 V HN 0.391 nan 8.190 nan 0.000 0.461 31 L N -0.382 120.856 121.223 0.026 0.000 2.017 31 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 31 L C 3.165 180.044 176.870 0.015 0.000 1.073 31 L CA 2.018 56.871 54.840 0.021 0.000 0.745 31 L CB -0.528 41.545 42.059 0.024 0.000 0.894 31 L HN 0.229 nan 8.230 nan 0.000 0.432 32 R N -0.038 120.471 120.500 0.015 0.000 2.075 32 R HA -0.174 4.166 4.340 -0.001 0.000 0.232 32 R C 2.317 178.620 176.300 0.005 0.000 1.126 32 R CA 1.126 57.231 56.100 0.007 0.000 0.963 32 R CB -0.263 30.041 30.300 0.007 0.000 0.858 32 R HN 0.243 nan 8.270 nan 0.000 0.435 33 K N 0.808 121.213 120.400 0.009 0.000 2.211 33 K HA -0.104 4.216 4.320 -0.001 0.000 0.204 33 K C 1.702 178.307 176.600 0.008 0.000 1.047 33 K CA 1.321 57.612 56.287 0.008 0.000 0.935 33 K CB -0.012 32.495 32.500 0.011 0.000 0.728 33 K HN 0.144 nan 8.250 nan 0.000 0.452 34 A N 0.257 123.083 122.820 0.010 0.000 2.209 34 A HA 0.103 4.422 4.320 -0.001 0.000 0.212 34 A C 1.292 178.880 177.584 0.006 0.000 1.158 34 A CA 1.053 53.096 52.037 0.011 0.000 0.742 34 A CB -0.409 18.601 19.000 0.015 0.000 0.790 34 A HN 0.544 nan 8.150 nan 0.000 0.472 35 G N -1.455 107.346 108.800 0.002 0.000 2.132 35 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.228 35 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.228 35 G C 0.675 175.570 174.900 -0.008 0.000 1.000 35 G CA 0.549 45.647 45.100 -0.004 0.000 0.693 35 G HN 0.930 nan 8.290 nan 0.000 0.515 36 L N 0.192 121.411 121.223 -0.006 0.000 1.990 36 L HA 0.034 4.374 4.340 -0.001 0.000 0.213 36 L C 2.737 179.591 176.870 -0.027 0.000 1.072 36 L CA 2.838 57.672 54.840 -0.011 0.000 0.755 36 L CB -0.521 41.536 42.059 -0.004 0.000 0.889 36 L HN 0.419 nan 8.230 nan 0.000 0.432 37 L N -0.844 120.361 121.223 -0.031 0.000 2.046 37 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 37 L C 2.566 179.408 176.870 -0.046 0.000 1.077 37 L CA 1.419 56.230 54.840 -0.047 0.000 0.747 37 L CB -0.638 41.398 42.059 -0.039 0.000 0.896 37 L HN 0.279 nan 8.230 nan 0.000 0.432 38 E N 0.407 120.588 120.200 -0.031 0.000 2.051 38 E HA -0.205 4.145 4.350 -0.001 0.000 0.192 38 E C 2.159 178.742 176.600 -0.028 0.000 0.991 38 E CA 1.274 57.657 56.400 -0.027 0.000 0.799 38 E CB -0.094 29.595 29.700 -0.018 0.000 0.748 38 E HN 0.336 nan 8.360 nan 0.000 0.449 39 K N 0.089 120.474 120.400 -0.024 0.000 2.147 39 K HA -0.061 4.259 4.320 -0.001 0.000 0.205 39 K C 2.094 178.674 176.600 -0.033 0.000 1.049 39 K CA 0.841 57.114 56.287 -0.022 0.000 0.936 39 K CB -0.117 32.375 32.500 -0.013 0.000 0.722 39 K HN 0.112 nan 8.250 nan 0.000 0.446 40 L N 0.900 122.091 121.223 -0.052 0.000 2.109 40 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 40 L C 2.152 178.971 176.870 -0.085 0.000 1.086 40 L CA 1.206 55.993 54.840 -0.088 0.000 0.760 40 L CB -0.197 41.764 42.059 -0.162 0.000 0.910 40 L HN 0.102 nan 8.230 nan 0.000 0.437 41 K N 0.036 120.395 120.400 -0.068 0.000 2.217 41 K HA -0.116 4.204 4.320 -0.001 0.000 0.202 41 K C 1.717 178.296 176.600 -0.036 0.000 1.051 41 K CA 0.801 57.055 56.287 -0.055 0.000 0.952 41 K CB 0.054 32.525 32.500 -0.048 0.000 0.736 41 K HN 0.348 nan 8.250 nan 0.000 0.453 42 E N 0.659 120.841 120.200 -0.029 0.000 2.418 42 E HA -0.093 4.256 4.350 -0.001 0.000 0.197 42 E C 0.476 177.068 176.600 -0.013 0.000 1.026 42 E CA 0.610 57.000 56.400 -0.016 0.000 0.862 42 E CB 0.237 29.930 29.700 -0.012 0.000 0.799 42 E HN 0.338 nan 8.360 nan 0.000 0.518 43 Q N 0.093 119.879 119.800 -0.023 0.000 2.527 43 Q HA 0.140 4.479 4.340 -0.001 0.000 0.220 43 Q C -0.256 175.734 176.000 -0.017 0.000 1.014 43 Q CA -0.558 55.232 55.803 -0.021 0.000 0.978 43 Q CB 0.584 29.304 28.738 -0.032 0.000 1.245 43 Q HN 0.003 nan 8.270 nan 0.000 0.513 44 E N -0.289 119.906 120.200 -0.008 0.000 2.705 44 E HA 0.154 4.504 4.350 -0.001 0.000 0.272 44 E C -0.964 175.638 176.600 0.002 0.000 1.528 44 E CA -0.078 56.325 56.400 0.004 0.000 1.750 44 E CB -0.522 29.191 29.700 0.022 0.000 1.439 44 E HN 0.231 nan 8.360 nan 0.000 0.449 45 C N 1.056 120.338 119.300 -0.030 0.000 2.456 45 C HA 0.416 4.876 4.460 -0.001 0.000 0.325 45 C C -0.179 174.769 174.990 -0.069 0.000 1.217 45 C CA -1.160 57.818 59.018 -0.068 0.000 1.687 45 C CB 0.963 28.613 27.740 -0.150 0.000 2.270 45 C HN 0.514 nan 8.230 nan 0.000 0.499 46 D N 2.435 122.795 120.400 -0.067 0.000 2.467 46 D HA 0.359 4.998 4.640 -0.001 0.000 0.220 46 D C -0.698 175.557 176.300 -0.076 0.000 1.103 46 D CA 0.092 54.059 54.000 -0.054 0.000 0.886 46 D CB 1.101 41.884 40.800 -0.029 0.000 1.025 46 D HN 0.349 nan 8.370 nan 0.000 0.514 47 V N 4.065 123.927 119.914 -0.087 0.000 2.481 47 V HA 0.372 4.491 4.120 -0.001 0.000 0.286 47 V C 0.329 176.382 176.094 -0.069 0.000 1.042 47 V CA -0.669 61.574 62.300 -0.095 0.000 0.928 47 V CB 1.627 33.382 31.823 -0.114 0.000 0.986 47 V HN 0.400 nan 8.190 nan 0.000 0.462 48 K N 2.905 123.277 120.400 -0.047 0.000 2.545 48 K HA 0.316 4.636 4.320 -0.001 0.000 0.252 48 K C -1.312 175.260 176.600 -0.046 0.000 0.948 48 K CA -0.569 55.667 56.287 -0.085 0.000 0.827 48 K CB 1.518 33.942 32.500 -0.126 0.000 1.128 48 K HN 0.725 nan 8.250 nan 0.000 0.429 49 D N 4.022 124.373 120.400 -0.082 0.000 2.339 49 D HA 0.060 4.700 4.640 -0.001 0.000 0.241 49 D C -0.103 176.163 176.300 -0.056 0.000 1.183 49 D CA -0.123 53.869 54.000 -0.014 0.000 0.859 49 D CB 0.546 41.330 40.800 -0.026 0.000 1.067 49 D HN 0.534 nan 8.370 nan 0.000 0.484 50 Y N 2.463 122.741 120.300 -0.037 0.000 2.477 50 Y HA 0.198 4.748 4.550 -0.001 0.000 0.303 50 Y C 1.767 177.640 175.900 -0.045 0.000 1.202 50 Y CA 0.610 58.688 58.100 -0.038 0.000 1.282 50 Y CB -0.208 38.232 38.460 -0.033 0.000 1.071 50 Y HN 0.658 nan 8.280 nan 0.000 0.510 51 G N 0.260 109.099 108.800 0.064 0.000 2.796 51 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.226 51 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.226 51 G C -1.166 173.739 174.900 0.008 0.000 1.381 51 G CA -0.656 44.454 45.100 0.016 0.000 0.867 51 G HN 0.154 nan 8.290 nan 0.000 0.552 52 D N 0.165 120.548 120.400 -0.029 0.000 2.225 52 D HA 0.518 5.158 4.640 -0.001 0.000 0.248 52 D C 0.895 177.102 176.300 -0.156 0.000 1.096 52 D CA -0.272 53.691 54.000 -0.062 0.000 0.863 52 D CB 1.236 42.011 40.800 -0.043 0.000 1.156 52 D HN 0.517 nan 8.370 nan 0.000 0.450 53 L N 4.277 125.334 121.223 -0.277 0.000 2.416 53 L HA 0.208 4.547 4.340 -0.001 0.000 0.272 53 L C -1.796 174.645 176.870 -0.716 0.000 1.161 53 L CA -1.270 53.267 54.840 -0.506 0.000 0.845 53 L CB 0.433 42.072 42.059 -0.699 0.000 1.119 53 L HN 0.157 nan 8.230 nan 0.000 0.464 54 P HA 0.179 nan 4.420 nan 0.000 0.291 54 P C -1.098 176.016 177.300 -0.310 0.000 1.340 54 P CA -0.326 62.580 63.100 -0.323 0.000 0.799 54 P CB 0.455 32.062 31.700 -0.156 0.000 0.917 55 F N 2.499 122.465 119.950 0.028 0.000 2.309 55 F HA 0.398 4.925 4.527 -0.001 0.000 0.366 55 F C 1.178 177.008 175.800 0.050 0.000 1.104 55 F CA -1.130 56.890 58.000 0.032 0.000 1.179 55 F CB 0.381 39.445 39.000 0.107 0.000 1.437 55 F HN 0.318 nan 8.300 nan 0.000 0.528 56 A N 3.556 126.479 122.820 0.173 0.000 2.476 56 A HA 0.144 4.463 4.320 -0.001 0.000 0.275 56 A C 0.435 178.093 177.584 0.123 0.000 1.133 56 A CA -0.678 51.426 52.037 0.111 0.000 0.797 56 A CB -0.499 18.536 19.000 0.059 0.000 1.081 56 A HN 0.680 nan 8.150 nan 0.000 0.510 57 D N 2.776 123.249 120.400 0.122 0.000 2.533 57 D HA -0.045 4.595 4.640 -0.001 0.000 0.236 57 D C -0.258 176.087 176.300 0.075 0.000 1.137 57 D CA 0.314 54.379 54.000 0.109 0.000 0.867 57 D CB 0.504 41.353 40.800 0.082 0.000 1.170 57 D HN 0.417 nan 8.370 nan 0.000 0.474 58 I N 4.116 124.729 120.570 0.072 0.000 2.294 58 I HA 0.033 4.203 4.170 -0.001 0.000 0.295 58 I C -1.182 174.962 176.117 0.045 0.000 1.098 58 I CA -1.807 59.523 61.300 0.050 0.000 1.277 58 I CB 0.839 38.864 38.000 0.041 0.000 1.434 58 I HN 0.233 nan 8.210 nan 0.000 0.498 59 P HA -0.222 nan 4.420 nan 0.000 0.214 59 P C -0.138 177.182 177.300 0.033 0.000 1.164 59 P CA 1.609 64.728 63.100 0.032 0.000 0.942 59 P CB 0.025 31.742 31.700 0.027 0.000 0.791 60 N N 0.329 119.049 118.700 0.034 0.000 2.868 60 N HA 0.088 4.827 4.740 -0.001 0.000 0.252 60 N C -0.581 174.956 175.510 0.045 0.000 1.130 60 N CA -0.150 52.921 53.050 0.036 0.000 1.026 60 N CB -0.049 38.458 38.487 0.033 0.000 1.335 60 N HN 0.072 nan 8.380 nan 0.000 0.516 61 D N 1.329 121.759 120.400 0.050 0.000 2.551 61 D HA 0.111 4.751 4.640 -0.001 0.000 0.294 61 D C -0.450 175.894 176.300 0.073 0.000 1.201 61 D CA -0.348 53.690 54.000 0.063 0.000 0.941 61 D CB 0.295 41.134 40.800 0.065 0.000 0.995 61 D HN 0.109 nan 8.370 nan 0.000 0.502 62 S N 2.097 117.842 115.700 0.076 0.000 2.579 62 S HA 0.322 4.791 4.470 -0.001 0.000 0.275 62 S C -2.079 172.589 174.600 0.113 0.000 1.345 62 S CA -0.837 57.411 58.200 0.080 0.000 1.031 62 S CB 0.863 64.105 63.200 0.071 0.000 0.892 62 S HN 0.385 nan 8.310 nan 0.000 0.529 63 P HA 0.199 nan 4.420 nan 0.000 0.271 63 P C -0.898 176.521 177.300 0.199 0.000 1.244 63 P CA -0.279 62.907 63.100 0.143 0.000 0.793 63 P CB 0.324 32.078 31.700 0.089 0.000 0.984 64 F N 1.677 121.676 119.950 0.081 0.000 2.430 64 F HA 0.269 4.796 4.527 -0.001 0.000 0.362 64 F C 0.742 176.578 175.800 0.060 0.000 1.103 64 F CA -0.081 57.967 58.000 0.079 0.000 1.045 64 F CB 0.147 39.215 39.000 0.113 0.000 1.276 64 F HN 0.490 nan 8.300 nan 0.000 0.444 65 Q N 3.089 122.655 119.800 -0.389 0.000 1.659 65 Q HA -0.333 4.006 4.340 -0.001 0.000 0.347 65 Q C 1.188 177.131 176.000 -0.095 0.000 0.831 65 Q CA 2.155 57.774 55.803 -0.307 0.000 0.873 65 Q CB -1.155 27.319 28.738 -0.440 0.000 3.305 65 Q HN 0.851 nan 8.270 nan 0.000 0.659 66 I N -1.445 119.101 120.570 -0.042 0.000 3.883 66 I HA 0.244 4.413 4.170 -0.001 0.000 0.326 66 I C 0.523 176.685 176.117 0.074 0.000 1.283 66 I CA -0.245 61.064 61.300 0.016 0.000 1.161 66 I CB 0.528 38.535 38.000 0.011 0.000 1.012 66 I HN 0.071 nan 8.210 nan 0.000 0.421 67 V N 3.223 123.219 119.914 0.136 0.000 2.479 67 V HA 0.124 4.243 4.120 -0.001 0.000 0.281 67 V C 0.354 176.561 176.094 0.189 0.000 1.031 67 V CA 0.055 62.476 62.300 0.203 0.000 1.038 67 V CB 0.287 32.312 31.823 0.336 0.000 0.981 67 V HN 0.316 nan 8.190 nan 0.000 0.478 68 K N 4.129 124.616 120.400 0.145 0.000 2.118 68 K HA 0.353 4.673 4.320 -0.001 0.000 0.267 68 K C 0.629 177.312 176.600 0.138 0.000 0.991 68 K CA -0.556 55.802 56.287 0.118 0.000 0.916 68 K CB 0.425 32.965 32.500 0.067 0.000 1.041 68 K HN 0.709 nan 8.250 nan 0.000 0.455 69 N N 1.439 120.212 118.700 0.121 0.000 2.707 69 N HA -0.150 4.590 4.740 -0.001 0.000 0.253 69 N C -1.954 173.664 175.510 0.180 0.000 0.998 69 N CA 0.467 53.594 53.050 0.128 0.000 0.751 69 N CB -0.901 37.644 38.487 0.098 0.000 0.920 69 N HN 0.559 nan 8.380 nan 0.000 0.539 70 P HA -0.174 nan 4.420 nan 0.000 0.217 70 P C 1.276 178.636 177.300 0.100 0.000 1.150 70 P CA 1.313 64.596 63.100 0.306 0.000 0.832 70 P CB 0.172 32.078 31.700 0.343 0.000 0.787 71 R N 0.027 120.557 120.500 0.050 0.000 2.062 71 R HA 0.000 4.340 4.340 -0.001 0.000 0.229 71 R C 2.767 179.018 176.300 -0.082 0.000 1.128 71 R CA 1.608 57.680 56.100 -0.047 0.000 0.960 71 R CB -0.865 29.441 30.300 0.010 0.000 0.855 71 R HN 0.192 nan 8.270 nan 0.000 0.432 72 S N 0.605 116.320 115.700 0.024 0.000 2.356 72 S HA -0.120 4.349 4.470 -0.001 0.000 0.223 72 S C 2.187 176.754 174.600 -0.054 0.000 1.032 72 S CA 1.374 59.618 58.200 0.073 0.000 1.005 72 S CB -0.311 63.035 63.200 0.245 0.000 0.867 72 S HN 0.043 nan 8.310 nan 0.000 0.449 73 V N 1.978 121.945 119.914 0.087 0.000 2.233 73 V HA -0.168 3.951 4.120 -0.001 0.000 0.247 73 V C 2.744 178.625 176.094 -0.354 0.000 1.050 73 V CA 2.090 64.370 62.300 -0.034 0.000 1.010 73 V CB -1.674 30.317 31.823 0.280 0.000 0.637 73 V HN 0.585 nan 8.190 nan 0.000 0.444 74 G N -0.157 108.251 108.800 -0.654 0.000 2.476 74 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.218 74 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.218 74 G C 1.598 176.258 174.900 -0.400 0.000 1.164 74 G CA 1.468 45.959 45.100 -1.015 0.000 0.768 74 G HN 0.465 nan 8.290 nan 0.000 0.560 75 K N 1.156 121.324 120.400 -0.386 0.000 2.097 75 K HA 0.157 4.477 4.320 -0.001 0.000 0.206 75 K C 2.665 179.032 176.600 -0.388 0.000 1.049 75 K CA 1.536 57.620 56.287 -0.339 0.000 0.933 75 K CB -0.698 31.677 32.500 -0.207 0.000 0.717 75 K HN 0.200 nan 8.250 nan 0.000 0.442 76 A N -0.285 122.185 122.820 -0.583 0.000 1.933 76 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 76 A C 2.239 179.490 177.584 -0.555 0.000 1.175 76 A CA 2.078 53.560 52.037 -0.924 0.000 0.628 76 A CB -0.695 16.985 19.000 -2.201 0.000 0.814 76 A HN 0.346 nan 8.150 nan 0.000 0.444 77 S N -0.981 114.466 115.700 -0.421 0.000 2.428 77 S HA -0.090 4.379 4.470 -0.001 0.000 0.230 77 S C 1.872 176.268 174.600 -0.341 0.000 1.014 77 S CA 1.060 59.170 58.200 -0.150 0.000 0.957 77 S CB -0.114 63.195 63.200 0.182 0.000 0.784 77 S HN 0.743 nan 8.310 nan 0.000 0.499 78 E N 1.360 121.110 120.200 -0.751 0.000 2.072 78 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 78 E C 2.007 178.232 176.600 -0.626 0.000 0.985 78 E CA 0.961 56.558 56.400 -1.339 0.000 0.801 78 E CB -0.036 28.749 29.700 -1.525 0.000 0.750 78 E HN 0.579 nan 8.360 nan 0.000 0.452 79 Q N 0.218 119.814 119.800 -0.340 0.000 2.079 79 Q HA -0.168 4.171 4.340 -0.001 0.000 0.200 79 Q C 2.373 178.317 176.000 -0.093 0.000 0.974 79 Q CA 1.136 56.846 55.803 -0.154 0.000 0.840 79 Q CB -0.235 28.498 28.738 -0.008 0.000 0.898 79 Q HN 0.256 nan 8.270 nan 0.000 0.430 80 L N 1.092 122.303 121.223 -0.020 0.000 2.079 80 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 80 L C 2.177 179.040 176.870 -0.011 0.000 1.081 80 L CA 2.057 56.916 54.840 0.031 0.000 0.752 80 L CB -0.818 41.302 42.059 0.100 0.000 0.896 80 L HN 0.156 nan 8.230 nan 0.000 0.433 81 A N -0.612 122.170 122.820 -0.063 0.000 1.898 81 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 81 A C 2.320 179.889 177.584 -0.024 0.000 1.181 81 A CA 1.375 53.409 52.037 -0.006 0.000 0.620 81 A CB -1.496 17.509 19.000 0.009 0.000 0.819 81 A HN 0.515 nan 8.150 nan 0.000 0.442 82 G N -0.610 108.138 108.800 -0.086 0.000 2.471 82 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.219 82 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.219 82 G C 1.567 176.434 174.900 -0.055 0.000 1.125 82 G CA 1.354 46.416 45.100 -0.064 0.000 0.775 82 G HN 0.523 nan 8.290 nan 0.000 0.548 83 K N 0.294 120.655 120.400 -0.065 0.000 2.186 83 K HA 0.147 4.466 4.320 -0.001 0.000 0.202 83 K C 2.323 178.840 176.600 -0.139 0.000 1.052 83 K CA 0.645 56.877 56.287 -0.092 0.000 0.965 83 K CB -0.336 32.116 32.500 -0.079 0.000 0.746 83 K HN 0.124 nan 8.250 nan 0.000 0.457 84 V N 0.832 120.701 119.914 -0.074 0.000 2.488 84 V HA -0.071 4.049 4.120 -0.001 0.000 0.246 84 V C 2.250 178.315 176.094 -0.048 0.000 1.046 84 V CA 1.607 63.867 62.300 -0.067 0.000 1.053 84 V CB -0.515 31.323 31.823 0.025 0.000 0.679 84 V HN 0.417 nan 8.190 nan 0.000 0.458 85 A N -0.072 122.745 122.820 -0.006 0.000 1.902 85 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 85 A C 2.269 179.846 177.584 -0.012 0.000 1.181 85 A CA 1.957 54.008 52.037 0.022 0.000 0.623 85 A CB -0.456 18.563 19.000 0.031 0.000 0.818 85 A HN 0.628 nan 8.150 nan 0.000 0.443 86 E N -0.079 120.091 120.200 -0.049 0.000 2.031 86 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 86 E C 1.878 178.425 176.600 -0.090 0.000 0.994 86 E CA 1.698 58.068 56.400 -0.049 0.000 0.800 86 E CB -0.201 29.469 29.700 -0.050 0.000 0.752 86 E HN 0.279 nan 8.360 nan 0.000 0.447 87 V N 1.565 121.328 119.914 -0.253 0.000 2.332 87 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 87 V C 2.422 178.461 176.094 -0.092 0.000 1.055 87 V CA 1.919 64.021 62.300 -0.330 0.000 1.038 87 V CB -0.489 31.037 31.823 -0.495 0.000 0.651 87 V HN 0.213 nan 8.190 nan 0.000 0.450 88 K N 0.358 120.731 120.400 -0.045 0.000 2.097 88 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 88 K C 2.065 178.719 176.600 0.089 0.000 1.049 88 K CA 1.245 57.569 56.287 0.062 0.000 0.933 88 K CB -0.407 32.185 32.500 0.153 0.000 0.717 88 K HN 0.464 nan 8.250 nan 0.000 0.442 89 K N 0.670 121.097 120.400 0.045 0.000 2.147 89 K HA -0.074 4.246 4.320 -0.001 0.000 0.205 89 K C 1.140 177.772 176.600 0.053 0.000 1.049 89 K CA 1.051 57.361 56.287 0.039 0.000 0.936 89 K CB -0.107 32.408 32.500 0.024 0.000 0.722 89 K HN 0.072 nan 8.250 nan 0.000 0.446 90 N N 0.128 118.866 118.700 0.064 0.000 2.434 90 N HA 0.026 4.765 4.740 -0.001 0.000 0.196 90 N C 0.286 175.845 175.510 0.081 0.000 1.183 90 N CA 0.684 53.786 53.050 0.088 0.000 0.849 90 N CB 0.576 39.157 38.487 0.157 0.000 0.992 90 N HN 0.307 nan 8.380 nan 0.000 0.460 91 G N 0.471 109.319 108.800 0.080 0.000 2.249 91 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.273 91 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.273 91 G C 0.022 174.965 174.900 0.072 0.000 1.036 91 G CA 0.127 45.277 45.100 0.084 0.000 0.824 91 G HN 0.350 nan 8.290 nan 0.000 0.504 92 R N -1.167 119.371 120.500 0.064 0.000 2.778 92 R HA 0.633 4.973 4.340 -0.001 0.000 0.277 92 R C 0.342 176.651 176.300 0.014 0.000 0.977 92 R CA -1.135 54.993 56.100 0.047 0.000 0.950 92 R CB 1.446 31.788 30.300 0.070 0.000 1.165 92 R HN 0.197 nan 8.270 nan 0.000 0.474 93 I N 2.179 122.767 120.570 0.029 0.000 2.452 93 I HA 0.007 4.176 4.170 -0.001 0.000 0.287 93 I C 0.512 176.630 176.117 0.002 0.000 1.079 93 I CA 0.097 61.416 61.300 0.032 0.000 1.387 93 I CB 1.065 39.178 38.000 0.189 0.000 1.404 93 I HN 0.623 nan 8.210 nan 0.000 0.522 94 S N 7.688 123.341 115.700 -0.078 0.000 2.505 94 S HA 0.348 4.818 4.470 -0.001 0.000 0.276 94 S C -0.421 174.180 174.600 0.002 0.000 1.274 94 S CA -0.746 57.408 58.200 -0.077 0.000 1.053 94 S CB 1.131 64.257 63.200 -0.123 0.000 0.919 94 S HN 0.599 nan 8.310 nan 0.000 0.490 95 L N 4.556 125.797 121.223 0.029 0.000 2.356 95 L HA 0.442 4.782 4.340 -0.001 0.000 0.264 95 L C -1.172 175.732 176.870 0.057 0.000 1.029 95 L CA -0.748 54.139 54.840 0.078 0.000 0.897 95 L CB 0.849 42.968 42.059 0.100 0.000 1.256 95 L HN 0.602 nan 8.230 nan 0.000 0.444 96 V N 5.660 125.611 119.914 0.063 0.000 2.432 96 V HA 0.218 4.337 4.120 -0.001 0.000 0.271 96 V C 0.357 176.499 176.094 0.080 0.000 1.046 96 V CA -0.229 62.119 62.300 0.080 0.000 0.945 96 V CB 1.339 33.231 31.823 0.116 0.000 0.992 96 V HN 0.537 nan 8.190 nan 0.000 0.471 97 L N 5.717 126.989 121.223 0.082 0.000 2.264 97 L HA 0.565 4.905 4.340 -0.001 0.000 0.287 97 L C 1.013 177.946 176.870 0.104 0.000 1.039 97 L CA -0.119 54.766 54.840 0.076 0.000 0.829 97 L CB 0.865 42.962 42.059 0.064 0.000 1.211 97 L HN 0.742 nan 8.230 nan 0.000 0.427 98 G N 1.521 110.381 108.800 0.099 0.000 2.580 98 G HA2 0.591 4.551 3.960 -0.001 0.000 0.278 98 G HA3 0.591 4.551 3.960 -0.001 0.000 0.278 98 G C 0.130 175.101 174.900 0.119 0.000 1.212 98 G CA 0.104 45.282 45.100 0.129 0.000 0.939 98 G HN 0.901 nan 8.290 nan 0.000 0.513 99 G N -0.497 108.385 108.800 0.136 0.000 2.721 99 G HA2 0.235 4.194 3.960 -0.001 0.000 0.686 99 G HA3 0.235 4.194 3.960 -0.001 0.000 0.686 99 G C -0.357 174.642 174.900 0.165 0.000 1.236 99 G CA 0.149 45.360 45.100 0.184 0.000 0.786 99 G HN 1.285 nan 8.290 nan 0.000 0.616 100 D N -0.656 119.862 120.400 0.197 0.000 2.344 100 D HA 0.367 5.007 4.640 -0.001 0.000 0.244 100 D C 1.124 177.619 176.300 0.324 0.000 1.134 100 D CA -0.354 53.788 54.000 0.236 0.000 0.930 100 D CB 0.600 41.516 40.800 0.193 0.000 1.175 100 D HN 0.610 nan 8.370 nan 0.000 0.437 101 H N -0.764 118.469 119.070 0.270 0.000 2.560 101 H HA -0.118 4.438 4.556 -0.001 0.000 0.283 101 H C 1.639 177.146 175.328 0.298 0.000 1.028 101 H CA 0.618 56.814 56.048 0.246 0.000 1.221 101 H CB 0.373 30.271 29.762 0.228 0.000 1.363 101 H HN 0.521 nan 8.280 nan 0.000 0.594 102 S N 0.004 115.963 115.700 0.432 0.000 2.402 102 S HA -0.133 4.337 4.470 -0.001 0.000 0.229 102 S C 1.978 176.735 174.600 0.262 0.000 1.021 102 S CA 0.594 58.988 58.200 0.324 0.000 0.974 102 S CB -0.447 62.948 63.200 0.325 0.000 0.800 102 S HN 0.419 nan 8.310 nan 0.000 0.484 103 L N 1.320 122.700 121.223 0.261 0.000 2.349 103 L HA -0.080 4.259 4.340 -0.001 0.000 0.220 103 L C 3.030 180.040 176.870 0.233 0.000 1.130 103 L CA 0.872 55.817 54.840 0.176 0.000 0.791 103 L CB -0.837 41.327 42.059 0.175 0.000 0.918 103 L HN 0.490 nan 8.230 nan 0.000 0.444 104 A N 0.432 123.443 122.820 0.319 0.000 2.024 104 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 104 A C 2.199 179.945 177.584 0.271 0.000 1.164 104 A CA 1.415 53.653 52.037 0.335 0.000 0.643 104 A CB -0.573 18.688 19.000 0.434 0.000 0.806 104 A HN 0.413 nan 8.150 nan 0.000 0.451 105 I N -0.532 120.186 120.570 0.247 0.000 2.179 105 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 105 I C 2.698 179.000 176.117 0.307 0.000 1.088 105 I CA 1.323 62.757 61.300 0.224 0.000 1.357 105 I CB -0.724 37.378 38.000 0.170 0.000 1.051 105 I HN 0.399 nan 8.210 nan 0.000 0.409 106 G N -0.531 108.461 108.800 0.320 0.000 2.394 106 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.215 106 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.215 106 G C 1.767 176.790 174.900 0.205 0.000 1.165 106 G CA 0.909 46.185 45.100 0.293 0.000 0.784 106 G HN 0.357 nan 8.290 nan 0.000 0.535 107 S N 0.216 116.031 115.700 0.191 0.000 2.348 107 S HA -0.053 4.417 4.470 -0.001 0.000 0.221 107 S C 2.411 177.096 174.600 0.141 0.000 1.033 107 S CA 1.121 59.439 58.200 0.197 0.000 1.010 107 S CB -0.294 63.071 63.200 0.276 0.000 0.891 107 S HN 0.339 nan 8.310 nan 0.000 0.442 108 I N 0.958 121.530 120.570 0.004 0.000 2.315 108 I HA -0.126 4.044 4.170 -0.001 0.000 0.248 108 I C 2.575 178.713 176.117 0.035 0.000 1.117 108 I CA 0.974 62.174 61.300 -0.167 0.000 1.404 108 I CB -0.447 37.454 38.000 -0.166 0.000 1.071 108 I HN 0.286 nan 8.210 nan 0.000 0.419 109 S N 0.891 116.670 115.700 0.130 0.000 2.348 109 S HA -0.134 4.335 4.470 -0.001 0.000 0.221 109 S C 2.159 176.873 174.600 0.190 0.000 1.033 109 S CA 1.528 59.837 58.200 0.181 0.000 1.010 109 S CB -0.849 62.547 63.200 0.327 0.000 0.891 109 S HN 0.620 nan 8.310 nan 0.000 0.442 110 G N 0.228 109.147 108.800 0.198 0.000 2.450 110 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.220 110 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.220 110 G C 1.136 176.155 174.900 0.198 0.000 1.130 110 G CA 1.124 46.319 45.100 0.158 0.000 0.760 110 G HN 0.681 nan 8.290 nan 0.000 0.557 111 H N 0.349 119.479 119.070 0.098 0.000 2.307 111 H HA 0.134 4.690 4.556 -0.001 0.000 0.303 111 H C 2.767 178.181 175.328 0.143 0.000 1.073 111 H CA 0.788 56.917 56.048 0.136 0.000 1.338 111 H CB 0.100 29.949 29.762 0.145 0.000 1.389 111 H HN 0.327 nan 8.280 nan 0.000 0.503 112 A N 0.822 123.732 122.820 0.150 0.000 2.178 112 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 112 A C 2.270 179.904 177.584 0.084 0.000 1.157 112 A CA 0.867 52.936 52.037 0.053 0.000 0.689 112 A CB -0.380 18.624 19.000 0.006 0.000 0.787 112 A HN 0.446 nan 8.150 nan 0.000 0.465 113 R N -1.145 119.423 120.500 0.114 0.000 2.148 113 R HA 0.002 4.341 4.340 -0.001 0.000 0.223 113 R C 1.528 177.856 176.300 0.047 0.000 1.088 113 R CA 1.311 57.459 56.100 0.080 0.000 0.985 113 R CB -0.046 30.308 30.300 0.091 0.000 0.880 113 R HN 0.430 nan 8.270 nan 0.000 0.451 114 V N -0.962 118.993 119.914 0.069 0.000 2.922 114 V HA 0.003 4.123 4.120 -0.001 0.000 0.242 114 V C 0.550 176.496 176.094 -0.247 0.000 1.094 114 V CA 0.741 63.001 62.300 -0.066 0.000 1.106 114 V CB 0.091 31.907 31.823 -0.012 0.000 0.799 114 V HN 0.274 nan 8.190 nan 0.000 0.474 115 H N 1.395 120.529 119.070 0.106 0.000 2.423 115 H HA 0.253 4.808 4.556 -0.001 0.000 0.237 115 H C -1.951 173.366 175.328 -0.019 0.000 1.391 115 H CA -1.452 54.628 56.048 0.054 0.000 1.453 115 H CB 1.140 30.959 29.762 0.095 0.000 1.484 115 H HN 0.267 nan 8.280 nan 0.000 0.505 116 P HA -0.098 nan 4.420 nan 0.000 0.234 116 P C 0.659 177.964 177.300 0.007 0.000 1.167 116 P CA 0.823 63.934 63.100 0.019 0.000 0.763 116 P CB 0.317 32.023 31.700 0.011 0.000 0.835 117 D N -0.368 120.048 120.400 0.026 0.000 2.368 117 D HA 0.029 4.669 4.640 -0.001 0.000 0.218 117 D C 0.734 177.031 176.300 -0.004 0.000 1.112 117 D CA -0.296 53.711 54.000 0.012 0.000 0.834 117 D CB -0.548 40.268 40.800 0.027 0.000 0.953 117 D HN 0.067 nan 8.370 nan 0.000 0.505 118 L N -0.144 121.058 121.223 -0.035 0.000 2.461 118 L HA 0.599 4.938 4.340 -0.001 0.000 0.272 118 L C 0.561 177.406 176.870 -0.042 0.000 1.197 118 L CA -0.736 54.056 54.840 -0.080 0.000 0.836 118 L CB -0.037 41.861 42.059 -0.269 0.000 1.105 118 L HN -0.054 nan 8.230 nan 0.000 0.477 119 G N 1.362 110.158 108.800 -0.007 0.000 2.420 119 G HA2 0.643 4.603 3.960 -0.001 0.000 0.331 119 G HA3 0.643 4.603 3.960 -0.001 0.000 0.331 119 G C -1.161 173.785 174.900 0.077 0.000 1.168 119 G CA -0.669 44.448 45.100 0.028 0.000 0.936 119 G HN 0.635 nan 8.290 nan 0.000 0.479 120 V N 2.310 122.283 119.914 0.099 0.000 2.459 120 V HA 0.468 4.587 4.120 -0.001 0.000 0.295 120 V C -0.154 176.041 176.094 0.168 0.000 1.029 120 V CA -0.598 61.804 62.300 0.169 0.000 0.874 120 V CB 1.577 33.507 31.823 0.178 0.000 0.985 120 V HN 0.597 nan 8.190 nan 0.000 0.438 121 I N 4.067 124.756 120.570 0.199 0.000 2.389 121 I HA 0.337 4.507 4.170 -0.001 0.000 0.288 121 I C -0.911 175.356 176.117 0.250 0.000 0.999 121 I CA -0.280 61.129 61.300 0.181 0.000 1.129 121 I CB 1.601 39.675 38.000 0.123 0.000 1.288 121 I HN 0.658 nan 8.210 nan 0.000 0.444 122 W N 8.192 129.514 121.300 0.036 0.000 2.363 122 W HA 0.460 5.120 4.660 -0.001 0.000 0.314 122 W C -1.420 175.181 176.519 0.138 0.000 0.994 122 W CA -0.540 56.864 57.345 0.098 0.000 1.449 122 W CB 1.458 30.926 29.460 0.014 0.000 1.248 122 W HN 0.103 nan 8.180 nan 0.000 0.409 123 V N 6.638 126.540 119.914 -0.019 0.000 2.432 123 V HA 0.279 4.399 4.120 -0.001 0.000 0.271 123 V C 0.016 175.988 176.094 -0.205 0.000 1.046 123 V CA 0.468 62.660 62.300 -0.179 0.000 0.945 123 V CB 1.086 32.539 31.823 -0.616 0.000 0.992 123 V HN 0.449 nan 8.190 nan 0.000 0.471 124 D N 3.029 123.443 120.400 0.023 0.000 2.766 124 D HA 0.335 4.974 4.640 -0.001 0.000 0.244 124 D C 0.309 176.642 176.300 0.054 0.000 1.198 124 D CA 0.037 54.097 54.000 0.100 0.000 0.739 124 D CB 2.102 43.168 40.800 0.444 0.000 1.379 124 D HN 0.434 nan 8.370 nan 0.000 0.437 125 A N 1.488 124.268 122.820 -0.066 0.000 2.119 125 A HA 0.115 4.435 4.320 -0.001 0.000 0.216 125 A C 0.248 177.535 177.584 -0.495 0.000 1.152 125 A CA 1.124 52.978 52.037 -0.305 0.000 0.708 125 A CB -0.327 18.405 19.000 -0.447 0.000 0.805 125 A HN 0.527 nan 8.150 nan 0.000 0.460 126 H N -2.685 116.424 119.070 0.066 0.000 2.679 126 H HA 0.419 4.975 4.556 -0.001 0.000 0.367 126 H C 1.182 176.489 175.328 -0.035 0.000 1.162 126 H CA 0.035 56.084 56.048 0.001 0.000 1.181 126 H CB 1.272 31.046 29.762 0.019 0.000 1.693 126 H HN 0.100 nan 8.280 nan 0.000 0.538 127 T N -2.598 111.862 114.554 -0.156 0.000 3.043 127 T HA -0.047 4.302 4.350 -0.001 0.000 0.263 127 T C 0.204 174.746 174.700 -0.264 0.000 1.094 127 T CA 0.488 62.259 62.100 -0.548 0.000 1.127 127 T CB -0.227 68.221 68.868 -0.700 0.000 0.905 127 T HN 0.684 nan 8.240 nan 0.000 0.490 128 D N 0.244 120.603 120.400 -0.067 0.000 2.751 128 D HA -0.148 4.492 4.640 -0.001 0.000 0.233 128 D C 0.076 176.301 176.300 -0.125 0.000 1.149 128 D CA 0.376 54.348 54.000 -0.045 0.000 0.682 128 D CB -1.640 39.212 40.800 0.086 0.000 1.068 128 D HN 0.573 nan 8.370 nan 0.000 0.429 129 I N -0.544 119.951 120.570 -0.124 0.000 3.877 129 I HA 0.013 4.182 4.170 -0.001 0.000 0.332 129 I C 0.242 176.319 176.117 -0.066 0.000 1.525 129 I CA -0.261 60.973 61.300 -0.109 0.000 1.146 129 I CB 0.091 38.025 38.000 -0.109 0.000 1.137 129 I HN -0.109 nan 8.210 nan 0.000 0.424 130 N N 1.897 120.577 118.700 -0.034 0.000 2.518 130 N HA 0.108 4.847 4.740 -0.001 0.000 0.266 130 N C 0.210 175.707 175.510 -0.022 0.000 1.196 130 N CA 0.338 53.379 53.050 -0.015 0.000 0.947 130 N CB 1.173 39.667 38.487 0.013 0.000 1.098 130 N HN 0.253 nan 8.380 nan 0.000 0.450 131 T N -0.785 113.740 114.554 -0.050 0.000 2.862 131 T HA 0.349 4.698 4.350 -0.001 0.000 0.276 131 T C -1.882 172.794 174.700 -0.040 0.000 0.974 131 T CA -1.597 60.436 62.100 -0.111 0.000 0.966 131 T CB 1.520 70.309 68.868 -0.132 0.000 1.072 131 T HN 0.153 nan 8.240 nan 0.000 0.538 132 P HA 0.141 nan 4.420 nan 0.000 0.226 132 P C 1.074 178.429 177.300 0.092 0.000 1.153 132 P CA 0.687 63.844 63.100 0.096 0.000 0.777 132 P CB -0.039 31.766 31.700 0.175 0.000 0.794 133 L N -2.033 119.209 121.223 0.032 0.000 2.513 133 L HA 0.092 4.432 4.340 -0.001 0.000 0.222 133 L C 1.955 178.820 176.870 -0.008 0.000 1.096 133 L CA 1.180 56.026 54.840 0.010 0.000 0.857 133 L CB -0.753 41.304 42.059 -0.002 0.000 1.026 133 L HN 0.060 nan 8.230 nan 0.000 0.469 134 T N -5.396 109.153 114.554 -0.009 0.000 3.022 134 T HA 0.005 4.354 4.350 -0.001 0.000 0.250 134 T C 1.028 175.729 174.700 0.001 0.000 1.060 134 T CA -0.022 62.071 62.100 -0.011 0.000 1.013 134 T CB -0.077 68.783 68.868 -0.013 0.000 0.982 134 T HN 0.020 nan 8.240 nan 0.000 0.508 135 T N 2.386 116.950 114.554 0.017 0.000 2.930 135 T HA 0.309 4.658 4.350 -0.001 0.000 0.306 135 T C 1.454 176.170 174.700 0.025 0.000 1.045 135 T CA 0.690 62.809 62.100 0.032 0.000 1.134 135 T CB 0.997 69.902 68.868 0.061 0.000 0.961 135 T HN 0.545 nan 8.240 nan 0.000 0.545 136 T N 0.016 114.585 114.554 0.025 0.000 3.026 136 T HA 0.051 4.401 4.350 -0.001 0.000 0.245 136 T C 2.244 176.961 174.700 0.028 0.000 1.004 136 T CA 0.597 62.708 62.100 0.019 0.000 1.069 136 T CB -0.417 68.458 68.868 0.012 0.000 1.005 136 T HN 0.588 nan 8.240 nan 0.000 0.472 137 S N 1.436 117.160 115.700 0.040 0.000 2.387 137 S HA 0.334 4.804 4.470 -0.001 0.000 0.226 137 S C 2.213 176.846 174.600 0.055 0.000 1.026 137 S CA 0.965 59.193 58.200 0.048 0.000 0.972 137 S CB -1.043 62.197 63.200 0.065 0.000 0.814 137 S HN 1.469 nan 8.310 nan 0.000 0.477 138 G N 1.463 110.305 108.800 0.071 0.000 2.157 138 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.248 138 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.248 138 G C -0.294 174.669 174.900 0.106 0.000 0.979 138 G CA 0.022 45.174 45.100 0.087 0.000 0.650 138 G HN 0.559 nan 8.290 nan 0.000 0.529 139 N N 0.325 119.095 118.700 0.115 0.000 2.444 139 N HA 0.433 5.173 4.740 -0.001 0.000 0.271 139 N C 1.437 177.079 175.510 0.219 0.000 1.069 139 N CA -0.360 52.770 53.050 0.134 0.000 0.965 139 N CB 1.441 40.001 38.487 0.123 0.000 1.092 139 N HN 0.152 nan 8.380 nan 0.000 0.476 140 L N 1.420 122.766 121.223 0.204 0.000 2.465 140 L HA -0.092 4.247 4.340 -0.001 0.000 0.224 140 L C 1.881 178.926 176.870 0.290 0.000 1.145 140 L CA 0.759 55.733 54.840 0.222 0.000 0.834 140 L CB -0.376 41.806 42.059 0.205 0.000 0.944 140 L HN 0.707 nan 8.230 nan 0.000 0.451 141 H N -2.699 116.459 119.070 0.146 0.000 2.556 141 H HA 0.084 4.640 4.556 -0.001 0.000 0.268 141 H C 1.535 176.967 175.328 0.174 0.000 0.996 141 H CA 0.431 56.593 56.048 0.189 0.000 1.157 141 H CB 0.074 29.945 29.762 0.182 0.000 1.355 141 H HN 0.167 nan 8.280 nan 0.000 0.597 142 G N 0.130 109.033 108.800 0.172 0.000 3.690 142 G HA2 0.106 4.065 3.960 -0.001 0.000 0.283 142 G HA3 0.106 4.065 3.960 -0.001 0.000 0.283 142 G C 0.496 175.434 174.900 0.064 0.000 1.057 142 G CA -0.306 44.795 45.100 0.001 0.000 0.821 142 G HN 0.460 nan 8.290 nan 0.000 0.526 143 Q N -0.314 119.560 119.800 0.124 0.000 2.081 143 Q HA 0.085 4.425 4.340 -0.001 0.000 0.220 143 Q C -1.217 174.900 176.000 0.193 0.000 0.775 143 Q CA -0.630 55.260 55.803 0.145 0.000 0.983 143 Q CB 1.178 30.055 28.738 0.231 0.000 1.188 143 Q HN 0.264 nan 8.270 nan 0.000 0.458 144 P HA -0.196 nan 4.420 nan 0.000 0.215 144 P C 1.455 178.808 177.300 0.088 0.000 1.163 144 P CA 1.283 64.477 63.100 0.156 0.000 0.894 144 P CB 0.104 31.947 31.700 0.238 0.000 0.791 145 V N 1.331 121.168 119.914 -0.129 0.000 2.392 145 V HA -0.255 3.865 4.120 -0.001 0.000 0.249 145 V C 3.092 179.124 176.094 -0.103 0.000 1.059 145 V CA 2.526 64.684 62.300 -0.236 0.000 1.051 145 V CB -1.841 29.703 31.823 -0.464 0.000 0.658 145 V HN 0.333 nan 8.190 nan 0.000 0.455 146 S N 0.199 115.860 115.700 -0.065 0.000 2.370 146 S HA -0.228 4.242 4.470 -0.001 0.000 0.226 146 S C 1.877 176.373 174.600 -0.172 0.000 1.033 146 S CA 1.656 59.779 58.200 -0.129 0.000 1.011 146 S CB -0.870 62.222 63.200 -0.179 0.000 0.852 146 S HN 0.471 nan 8.310 nan 0.000 0.457 147 F N 1.614 121.464 119.950 -0.167 0.000 2.365 147 F HA 0.213 4.740 4.527 -0.001 0.000 0.300 147 F C 2.020 177.726 175.800 -0.156 0.000 1.090 147 F CA 0.698 58.580 58.000 -0.196 0.000 1.408 147 F CB -0.300 38.560 39.000 -0.233 0.000 1.060 147 F HN 0.196 nan 8.300 nan 0.000 0.534 148 L N -1.177 120.071 121.223 0.042 0.000 2.221 148 L HA 0.057 4.396 4.340 -0.001 0.000 0.202 148 L C 0.836 177.679 176.870 -0.046 0.000 1.074 148 L CA 0.049 54.888 54.840 -0.002 0.000 0.795 148 L CB -0.318 41.746 42.059 0.008 0.000 0.960 148 L HN -0.124 nan 8.230 nan 0.000 0.458 149 L N 1.237 122.417 121.223 -0.071 0.000 2.499 149 L HA -0.061 4.278 4.340 -0.001 0.000 0.273 149 L C 1.303 178.128 176.870 -0.076 0.000 1.195 149 L CA 0.288 55.083 54.840 -0.076 0.000 0.882 149 L CB 0.645 42.651 42.059 -0.088 0.000 1.133 149 L HN 0.193 nan 8.230 nan 0.000 0.483 150 K N 1.946 122.309 120.400 -0.061 0.000 2.155 150 K HA -0.131 4.189 4.320 -0.001 0.000 0.203 150 K C 1.359 177.922 176.600 -0.062 0.000 1.052 150 K CA 1.057 57.309 56.287 -0.058 0.000 0.948 150 K CB 0.148 32.621 32.500 -0.044 0.000 0.728 150 K HN 0.504 nan 8.250 nan 0.000 0.448 151 E N 0.399 120.563 120.200 -0.060 0.000 2.472 151 E HA -0.096 4.254 4.350 -0.001 0.000 0.200 151 E C 0.860 177.419 176.600 -0.070 0.000 1.046 151 E CA 0.538 56.903 56.400 -0.059 0.000 0.871 151 E CB 0.156 29.822 29.700 -0.057 0.000 0.806 151 E HN 0.031 nan 8.360 nan 0.000 0.533 152 L N 0.183 121.354 121.223 -0.087 0.000 2.693 152 L HA 0.143 4.483 4.340 -0.001 0.000 0.235 152 L C -0.150 176.645 176.870 -0.126 0.000 1.127 152 L CA 0.097 54.874 54.840 -0.106 0.000 0.914 152 L CB -0.019 41.964 42.059 -0.126 0.000 1.193 152 L HN -0.104 nan 8.230 nan 0.000 0.502 153 K N -0.669 119.663 120.400 -0.113 0.000 2.451 153 K HA 0.500 4.820 4.320 -0.001 0.000 0.280 153 K C 1.083 177.625 176.600 -0.097 0.000 1.020 153 K CA 0.723 56.939 56.287 -0.118 0.000 1.008 153 K CB 0.132 32.577 32.500 -0.092 0.000 0.917 153 K HN 0.093 nan 8.250 nan 0.000 0.478 154 G N 2.257 110.995 108.800 -0.103 0.000 2.284 154 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 154 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 154 G C 0.778 175.630 174.900 -0.080 0.000 1.009 154 G CA -0.001 45.053 45.100 -0.076 0.000 0.625 154 G HN 0.494 nan 8.290 nan 0.000 0.501 155 K N 0.198 120.535 120.400 -0.104 0.000 2.367 155 K HA 0.380 4.699 4.320 -0.001 0.000 0.194 155 K C 0.711 177.220 176.600 -0.151 0.000 1.027 155 K CA 0.161 56.388 56.287 -0.102 0.000 1.075 155 K CB 0.594 33.038 32.500 -0.092 0.000 0.845 155 K HN 0.425 nan 8.250 nan 0.000 0.529 156 I N 4.680 125.120 120.570 -0.215 0.000 2.306 156 I HA 0.191 4.360 4.170 -0.001 0.000 0.288 156 I C -2.071 173.904 176.117 -0.236 0.000 1.036 156 I CA -2.964 58.133 61.300 -0.339 0.000 1.221 156 I CB 0.582 38.247 38.000 -0.558 0.000 1.385 156 I HN -0.134 nan 8.210 nan 0.000 0.472 157 P HA 0.109 nan 4.420 nan 0.000 0.272 157 P C -0.519 176.682 177.300 -0.165 0.000 1.230 157 P CA -0.377 62.699 63.100 -0.041 0.000 0.788 157 P CB 1.089 32.911 31.700 0.203 0.000 0.949 158 D N 1.032 121.370 120.400 -0.103 0.000 2.346 158 D HA 0.111 4.750 4.640 -0.001 0.000 0.267 158 D C 0.005 176.097 176.300 -0.346 0.000 1.320 158 D CA 0.310 54.229 54.000 -0.134 0.000 0.951 158 D CB 0.244 41.024 40.800 -0.033 0.000 1.079 158 D HN 0.026 nan 8.370 nan 0.000 0.509 159 V N 4.840 124.516 119.914 -0.396 0.000 2.439 159 V HA 0.201 4.321 4.120 -0.001 0.000 0.282 159 V C -1.945 174.148 176.094 -0.002 0.000 1.039 159 V CA -1.833 60.123 62.300 -0.573 0.000 0.913 159 V CB 1.429 33.032 31.823 -0.367 0.000 0.983 159 V HN 0.294 nan 8.190 nan 0.000 0.460 160 P HA 0.201 nan 4.420 nan 0.000 0.262 160 P C 0.914 178.262 177.300 0.079 0.000 1.182 160 P CA 1.399 64.547 63.100 0.080 0.000 0.761 160 P CB 0.475 32.233 31.700 0.097 0.000 0.795 161 G N 1.503 110.307 108.800 0.006 0.000 2.175 161 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.244 161 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.244 161 G C 0.350 175.067 174.900 -0.304 0.000 0.982 161 G CA -0.316 44.679 45.100 -0.176 0.000 0.641 161 G HN 0.467 nan 8.290 nan 0.000 0.527 162 F N 1.214 121.215 119.950 0.086 0.000 2.729 162 F HA 0.245 4.772 4.527 -0.001 0.000 0.315 162 F C 2.147 177.799 175.800 -0.248 0.000 1.102 162 F CA 0.638 58.556 58.000 -0.137 0.000 1.204 162 F CB 0.593 39.542 39.000 -0.085 0.000 1.052 162 F HN 0.213 nan 8.300 nan 0.000 0.551 163 S N 0.682 116.442 115.700 0.100 0.000 2.465 163 S HA -0.205 4.265 4.470 -0.001 0.000 0.241 163 S C 1.733 176.365 174.600 0.053 0.000 1.000 163 S CA 1.029 59.268 58.200 0.064 0.000 0.964 163 S CB -0.849 62.408 63.200 0.095 0.000 0.763 163 S HN 0.695 nan 8.310 nan 0.000 0.512 164 W N 1.629 122.962 121.300 0.054 0.000 2.770 164 W HA 0.362 5.022 4.660 -0.001 0.000 0.256 164 W C -0.321 176.240 176.519 0.069 0.000 1.291 164 W CA -0.500 56.869 57.345 0.039 0.000 1.396 164 W CB -0.931 28.531 29.460 0.003 0.000 1.114 164 W HN -0.020 nan 8.180 nan 0.000 0.637 165 V N 3.189 122.584 119.914 -0.864 0.000 2.572 165 V HA 0.130 4.250 4.120 -0.001 0.000 0.291 165 V C 0.233 176.167 176.094 -0.266 0.000 1.039 165 V CA 0.842 62.676 62.300 -0.777 0.000 1.055 165 V CB 0.867 32.285 31.823 -0.674 0.000 0.969 165 V HN -0.033 nan 8.190 nan 0.000 0.482 166 T N 7.428 121.885 114.554 -0.162 0.000 2.864 166 T HA 0.340 4.690 4.350 -0.001 0.000 0.299 166 T C -2.517 172.149 174.700 -0.057 0.000 1.011 166 T CA -0.964 61.094 62.100 -0.068 0.000 0.975 166 T CB 1.553 70.416 68.868 -0.009 0.000 0.962 166 T HN 0.550 nan 8.240 nan 0.000 0.448 167 P HA 0.038 nan 4.420 nan 0.000 0.257 167 P C 0.915 178.195 177.300 -0.033 0.000 1.189 167 P CA -0.070 62.999 63.100 -0.052 0.000 0.780 167 P CB -0.090 31.569 31.700 -0.067 0.000 0.772 168 C N 3.420 122.707 119.300 -0.021 0.000 2.780 168 C HA 0.389 4.848 4.460 -0.001 0.000 0.267 168 C C 1.205 176.183 174.990 -0.021 0.000 1.266 168 C CA -0.565 58.446 59.018 -0.012 0.000 1.709 168 C CB -1.432 26.311 27.740 0.006 0.000 1.975 168 C HN 0.577 nan 8.230 nan 0.000 0.582 169 I N -0.943 119.610 120.570 -0.028 0.000 2.689 169 I HA 0.700 4.869 4.170 -0.001 0.000 0.299 169 I C -0.543 175.552 176.117 -0.037 0.000 1.059 169 I CA -0.363 60.917 61.300 -0.032 0.000 1.055 169 I CB 2.037 40.018 38.000 -0.032 0.000 1.243 169 I HN -0.112 nan 8.210 nan 0.000 0.425 170 S N 2.591 118.272 115.700 -0.032 0.000 2.646 170 S HA 0.529 4.998 4.470 -0.001 0.000 0.276 170 S C 1.177 175.761 174.600 -0.026 0.000 1.222 170 S CA -0.116 58.066 58.200 -0.031 0.000 1.014 170 S CB 1.775 64.959 63.200 -0.027 0.000 0.991 170 S HN 0.867 nan 8.310 nan 0.000 0.533 171 A N 1.786 124.592 122.820 -0.025 0.000 2.024 171 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 171 A C 1.896 179.501 177.584 0.035 0.000 1.164 171 A CA 1.770 53.800 52.037 -0.013 0.000 0.643 171 A CB -0.643 18.346 19.000 -0.018 0.000 0.806 171 A HN 0.870 nan 8.150 nan 0.000 0.451 172 K N -1.093 119.330 120.400 0.037 0.000 2.432 172 K HA -0.020 4.300 4.320 -0.001 0.000 0.196 172 K C -0.224 176.419 176.600 0.071 0.000 1.038 172 K CA 1.267 57.599 56.287 0.076 0.000 0.986 172 K CB 0.054 32.551 32.500 -0.006 0.000 0.782 172 K HN 0.226 nan 8.250 nan 0.000 0.485 173 D N 1.044 121.470 120.400 0.043 0.000 2.463 173 D HA 0.207 4.847 4.640 -0.001 0.000 0.224 173 D C -0.444 175.894 176.300 0.063 0.000 1.174 173 D CA 0.002 54.025 54.000 0.037 0.000 0.829 173 D CB 0.466 41.262 40.800 -0.006 0.000 0.993 173 D HN 0.307 nan 8.370 nan 0.000 0.497 174 I N 0.129 120.745 120.570 0.076 0.000 2.769 174 I HA 0.362 4.532 4.170 -0.001 0.000 0.298 174 I C -1.649 174.464 176.117 -0.007 0.000 1.128 174 I CA -0.808 60.490 61.300 -0.003 0.000 1.031 174 I CB 2.479 40.383 38.000 -0.159 0.000 1.235 174 I HN -0.393 nan 8.210 nan 0.000 0.423 175 V N 6.463 126.367 119.914 -0.016 0.000 2.638 175 V HA 0.420 4.540 4.120 -0.001 0.000 0.306 175 V C -1.245 174.883 176.094 0.057 0.000 1.052 175 V CA -0.561 61.761 62.300 0.038 0.000 0.885 175 V CB 1.776 33.706 31.823 0.177 0.000 0.999 175 V HN 0.525 nan 8.190 nan 0.000 0.424 176 Y N 4.332 124.772 120.300 0.233 0.000 2.334 176 Y HA 0.714 5.264 4.550 -0.001 0.000 0.328 176 Y C 0.209 176.297 175.900 0.313 0.000 1.130 176 Y CA -0.896 57.366 58.100 0.271 0.000 1.163 176 Y CB 1.555 40.137 38.460 0.203 0.000 1.207 176 Y HN 0.421 nan 8.280 nan 0.000 0.471 177 I N 1.603 122.439 120.570 0.443 0.000 2.548 177 I HA 0.444 4.614 4.170 -0.001 0.000 0.287 177 I C 0.385 176.618 176.117 0.193 0.000 1.103 177 I CA -0.475 61.004 61.300 0.299 0.000 1.049 177 I CB 2.022 40.125 38.000 0.172 0.000 1.232 177 I HN 0.787 nan 8.210 nan 0.000 0.429 178 G N 5.089 113.990 108.800 0.169 0.000 2.179 178 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.220 178 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.220 178 G C 0.129 175.055 174.900 0.043 0.000 0.990 178 G CA -0.684 44.467 45.100 0.084 0.000 0.646 178 G HN 0.465 nan 8.290 nan 0.000 0.517 179 L N 0.474 121.729 121.223 0.055 0.000 2.559 179 L HA 0.319 4.659 4.340 -0.001 0.000 0.282 179 L C 1.740 178.570 176.870 -0.067 0.000 1.232 179 L CA 1.284 56.094 54.840 -0.050 0.000 0.885 179 L CB 0.339 42.332 42.059 -0.109 0.000 1.131 179 L HN 0.582 nan 8.230 nan 0.000 0.498 180 R N 0.221 120.645 120.500 -0.128 0.000 2.425 180 R HA 0.200 4.540 4.340 -0.001 0.000 0.299 180 R C -0.645 175.584 176.300 -0.119 0.000 0.830 180 R CA -0.424 55.614 56.100 -0.103 0.000 1.052 180 R CB 0.390 30.649 30.300 -0.069 0.000 1.747 180 R HN 0.471 nan 8.270 nan 0.000 0.472 181 D N 1.480 121.786 120.400 -0.155 0.000 2.527 181 D HA 0.189 4.829 4.640 -0.001 0.000 0.242 181 D C -1.332 174.957 176.300 -0.017 0.000 1.285 181 D CA -0.194 53.762 54.000 -0.073 0.000 0.886 181 D CB 1.838 42.619 40.800 -0.032 0.000 1.402 181 D HN 0.013 nan 8.370 nan 0.000 0.528 182 V N 2.445 122.320 119.914 -0.066 0.000 2.417 182 V HA 0.361 4.480 4.120 -0.001 0.000 0.291 182 V C 0.406 176.475 176.094 -0.041 0.000 1.024 182 V CA -0.966 61.293 62.300 -0.069 0.000 0.861 182 V CB 1.824 33.559 31.823 -0.148 0.000 0.985 182 V HN 0.276 nan 8.190 nan 0.000 0.436 183 D N 5.515 125.908 120.400 -0.012 0.000 2.368 183 D HA 0.147 4.787 4.640 -0.001 0.000 0.240 183 D C -1.475 174.833 176.300 0.012 0.000 1.169 183 D CA -1.431 52.568 54.000 -0.001 0.000 0.906 183 D CB 1.117 41.920 40.800 0.005 0.000 1.187 183 D HN 0.246 nan 8.370 nan 0.000 0.435 184 P HA -0.128 nan 4.420 nan 0.000 0.216 184 P C 1.379 178.728 177.300 0.081 0.000 1.153 184 P CA 1.601 64.728 63.100 0.045 0.000 0.858 184 P CB 0.180 31.888 31.700 0.013 0.000 0.789 185 G N -0.210 108.616 108.800 0.043 0.000 2.402 185 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.216 185 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.216 185 G C 1.444 176.390 174.900 0.078 0.000 1.162 185 G CA 0.565 45.697 45.100 0.055 0.000 0.777 185 G HN 0.277 nan 8.290 nan 0.000 0.539 186 E N -0.532 119.686 120.200 0.030 0.000 2.118 186 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 186 E C 2.121 178.708 176.600 -0.023 0.000 0.992 186 E CA 0.806 57.195 56.400 -0.019 0.000 0.804 186 E CB -0.305 29.359 29.700 -0.060 0.000 0.741 186 E HN 0.606 nan 8.360 nan 0.000 0.458 187 H N -0.434 118.586 119.070 -0.083 0.000 2.357 187 H HA -0.173 4.382 4.556 -0.001 0.000 0.301 187 H C 2.071 177.368 175.328 -0.051 0.000 1.082 187 H CA 1.464 57.442 56.048 -0.116 0.000 1.342 187 H CB -0.007 29.698 29.762 -0.096 0.000 1.389 187 H HN 0.216 nan 8.280 nan 0.000 0.511 188 Y N 1.367 121.582 120.300 -0.142 0.000 2.207 188 Y HA -0.191 4.359 4.550 -0.001 0.000 0.287 188 Y C 2.420 178.222 175.900 -0.163 0.000 1.156 188 Y CA 1.599 59.601 58.100 -0.163 0.000 1.182 188 Y CB -0.449 37.966 38.460 -0.075 0.000 0.979 188 Y HN 0.157 nan 8.280 nan 0.000 0.521 189 I N -0.744 119.755 120.570 -0.118 0.000 2.252 189 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 189 I C 2.427 178.419 176.117 -0.209 0.000 1.102 189 I CA 1.057 62.256 61.300 -0.168 0.000 1.385 189 I CB -0.492 37.469 38.000 -0.064 0.000 1.064 189 I HN 0.246 nan 8.210 nan 0.000 0.414 190 L N 0.710 121.809 121.223 -0.207 0.000 1.971 190 L HA -0.254 4.086 4.340 -0.001 0.000 0.215 190 L C 2.753 179.516 176.870 -0.178 0.000 1.072 190 L CA 1.534 56.268 54.840 -0.177 0.000 0.758 190 L CB -0.473 41.407 42.059 -0.297 0.000 0.889 190 L HN 0.213 nan 8.230 nan 0.000 0.433 191 K N -0.781 119.424 120.400 -0.326 0.000 2.097 191 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 191 K C 2.002 178.445 176.600 -0.263 0.000 1.050 191 K CA 1.606 57.727 56.287 -0.278 0.000 0.938 191 K CB -0.836 31.419 32.500 -0.409 0.000 0.718 191 K HN 0.342 nan 8.250 nan 0.000 0.442 192 T N 2.247 116.566 114.554 -0.393 0.000 2.732 192 T HA 0.017 4.367 4.350 -0.001 0.000 0.261 192 T C 1.950 176.520 174.700 -0.218 0.000 1.040 192 T CA 0.832 62.703 62.100 -0.382 0.000 1.145 192 T CB -0.137 68.342 68.868 -0.649 0.000 0.866 192 T HN 0.082 nan 8.240 nan 0.000 0.427 193 L N 0.585 121.698 121.223 -0.183 0.000 2.465 193 L HA 0.175 4.515 4.340 -0.001 0.000 0.224 193 L C 1.792 178.625 176.870 -0.062 0.000 1.145 193 L CA 0.515 55.292 54.840 -0.105 0.000 0.834 193 L CB -0.823 41.184 42.059 -0.087 0.000 0.944 193 L HN 0.545 nan 8.230 nan 0.000 0.451 194 G N 1.343 110.106 108.800 -0.061 0.000 2.225 194 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.264 194 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.264 194 G C 0.121 175.029 174.900 0.013 0.000 1.060 194 G CA -0.238 44.848 45.100 -0.023 0.000 0.833 194 G HN 0.304 nan 8.290 nan 0.000 0.498 195 I N 0.028 120.622 120.570 0.040 0.000 2.556 195 I HA 0.173 4.342 4.170 -0.001 0.000 0.284 195 I C 0.961 177.124 176.117 0.078 0.000 1.114 195 I CA -0.515 60.830 61.300 0.074 0.000 1.418 195 I CB 0.844 38.916 38.000 0.119 0.000 1.394 195 I HN 0.038 nan 8.210 nan 0.000 0.552 196 K N 7.674 128.014 120.400 -0.100 0.000 2.416 196 K HA 0.141 4.461 4.320 -0.001 0.000 0.283 196 K C -1.150 175.373 176.600 -0.128 0.000 1.037 196 K CA 0.345 56.399 56.287 -0.388 0.000 0.995 196 K CB 0.155 32.073 32.500 -0.971 0.000 0.938 196 K HN 0.429 nan 8.250 nan 0.000 0.475 197 Y N 1.474 121.597 120.300 -0.294 0.000 2.571 197 Y HA 0.610 5.160 4.550 -0.001 0.000 0.341 197 Y C -1.472 174.197 175.900 -0.384 0.000 1.076 197 Y CA -1.553 56.484 58.100 -0.106 0.000 1.029 197 Y CB 1.033 39.525 38.460 0.053 0.000 1.308 197 Y HN 0.313 nan 8.280 nan 0.000 0.461 198 F N 2.652 122.724 119.950 0.204 0.000 2.564 198 F HA 0.474 5.001 4.527 -0.001 0.000 0.368 198 F C 0.420 176.334 175.800 0.190 0.000 1.127 198 F CA -0.702 57.368 58.000 0.116 0.000 1.170 198 F CB 1.314 40.349 39.000 0.058 0.000 1.397 198 F HN 0.731 nan 8.300 nan 0.000 0.493 199 S N 1.762 117.678 115.700 0.359 0.000 2.626 199 S HA 0.151 4.621 4.470 -0.001 0.000 0.257 199 S C 1.534 176.236 174.600 0.169 0.000 1.288 199 S CA -0.736 57.593 58.200 0.216 0.000 0.980 199 S CB 0.722 64.012 63.200 0.151 0.000 0.975 199 S HN 0.462 nan 8.310 nan 0.000 0.577 200 M N 0.893 120.553 119.600 0.099 0.000 2.260 200 M HA -0.082 4.398 4.480 -0.001 0.000 0.261 200 M C 2.189 178.539 176.300 0.085 0.000 1.066 200 M CA 1.530 56.879 55.300 0.082 0.000 1.082 200 M CB -2.445 30.184 32.600 0.048 0.000 1.388 200 M HN 0.853 nan 8.290 nan 0.000 0.419 201 T N 0.216 114.821 114.554 0.085 0.000 2.708 201 T HA -0.149 4.201 4.350 -0.001 0.000 0.266 201 T C 1.724 176.479 174.700 0.092 0.000 1.037 201 T CA 1.573 63.718 62.100 0.075 0.000 1.146 201 T CB -0.067 68.843 68.868 0.071 0.000 0.865 201 T HN 0.316 nan 8.240 nan 0.000 0.435 202 E N 0.496 120.775 120.200 0.132 0.000 2.152 202 E HA -0.007 4.342 4.350 -0.001 0.000 0.192 202 E C 2.299 179.010 176.600 0.185 0.000 0.983 202 E CA 0.343 56.844 56.400 0.168 0.000 0.818 202 E CB -0.483 29.355 29.700 0.230 0.000 0.758 202 E HN 0.250 nan 8.360 nan 0.000 0.467 203 V N 1.655 121.668 119.914 0.165 0.000 2.358 203 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 203 V C 1.442 177.575 176.094 0.064 0.000 1.047 203 V CA 1.942 64.304 62.300 0.103 0.000 1.035 203 V CB -0.435 31.442 31.823 0.091 0.000 0.658 203 V HN 0.230 nan 8.190 nan 0.000 0.452 204 D N -0.262 120.177 120.400 0.065 0.000 2.144 204 D HA -0.152 4.488 4.640 -0.001 0.000 0.200 204 D C 2.252 178.576 176.300 0.039 0.000 0.978 204 D CA 1.259 55.286 54.000 0.044 0.000 0.833 204 D CB -0.208 40.618 40.800 0.042 0.000 0.961 204 D HN 0.381 nan 8.370 nan 0.000 0.470 205 R N 0.570 121.101 120.500 0.052 0.000 2.062 205 R HA -0.030 4.310 4.340 -0.001 0.000 0.231 205 R C 2.290 178.616 176.300 0.042 0.000 1.136 205 R CA 0.916 57.044 56.100 0.046 0.000 0.948 205 R CB -0.175 30.157 30.300 0.053 0.000 0.845 205 R HN 0.151 nan 8.270 nan 0.000 0.430 206 L N -0.338 120.920 121.223 0.059 0.000 2.307 206 L HA 0.277 4.617 4.340 -0.001 0.000 0.211 206 L C 0.822 177.695 176.870 0.006 0.000 1.099 206 L CA 0.341 55.208 54.840 0.045 0.000 0.816 206 L CB -0.177 41.930 42.059 0.081 0.000 0.952 206 L HN 0.552 nan 8.230 nan 0.000 0.455 207 G N 0.472 109.271 108.800 -0.002 0.000 2.777 207 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.686 207 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.686 207 G C 0.092 174.952 174.900 -0.066 0.000 1.177 207 G CA -0.273 44.804 45.100 -0.040 0.000 0.775 207 G HN 0.005 nan 8.290 nan 0.000 0.613 208 I N 2.491 123.008 120.570 -0.088 0.000 2.315 208 I HA -0.019 4.150 4.170 -0.001 0.000 0.251 208 I C 2.595 178.671 176.117 -0.068 0.000 1.125 208 I CA 3.148 64.405 61.300 -0.072 0.000 1.392 208 I CB -0.607 37.370 38.000 -0.039 0.000 1.065 208 I HN 0.945 nan 8.210 nan 0.000 0.424 209 G N -0.245 108.427 108.800 -0.214 0.000 2.459 209 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.217 209 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.217 209 G C 1.763 176.671 174.900 0.014 0.000 1.183 209 G CA 1.032 46.052 45.100 -0.133 0.000 0.776 209 G HN 0.303 nan 8.290 nan 0.000 0.552 210 K N 0.067 120.446 120.400 -0.035 0.000 2.211 210 K HA 0.072 4.392 4.320 -0.001 0.000 0.203 210 K C 2.506 179.050 176.600 -0.093 0.000 1.050 210 K CA 0.654 56.928 56.287 -0.023 0.000 0.945 210 K CB -0.433 32.065 32.500 -0.003 0.000 0.732 210 K HN 0.192 nan 8.250 nan 0.000 0.451 211 V N 0.515 120.318 119.914 -0.185 0.000 2.358 211 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 211 V C 2.215 177.995 176.094 -0.524 0.000 1.047 211 V CA 1.464 63.427 62.300 -0.561 0.000 1.035 211 V CB -0.403 31.123 31.823 -0.494 0.000 0.658 211 V HN 0.330 nan 8.190 nan 0.000 0.452 212 M N -0.577 118.918 119.600 -0.175 0.000 2.200 212 M HA -0.079 4.401 4.480 -0.001 0.000 0.265 212 M C 2.143 178.408 176.300 -0.059 0.000 1.066 212 M CA 1.359 56.603 55.300 -0.092 0.000 1.127 212 M CB -1.101 31.517 32.600 0.029 0.000 1.379 212 M HN 0.508 nan 8.290 nan 0.000 0.420 213 E N 0.585 120.775 120.200 -0.017 0.000 2.077 213 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 213 E C 1.659 178.271 176.600 0.021 0.000 0.989 213 E CA 1.289 57.696 56.400 0.011 0.000 0.800 213 E CB 0.126 29.844 29.700 0.030 0.000 0.746 213 E HN 0.553 nan 8.360 nan 0.000 0.452 214 E N -0.512 119.692 120.200 0.007 0.000 2.208 214 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 214 E C 1.994 178.699 176.600 0.176 0.000 0.988 214 E CA 1.201 57.670 56.400 0.114 0.000 0.828 214 E CB 0.146 29.976 29.700 0.217 0.000 0.763 214 E HN 0.238 nan 8.360 nan 0.000 0.478 215 T N 1.443 116.012 114.554 0.024 0.000 2.732 215 T HA -0.068 4.281 4.350 -0.001 0.000 0.261 215 T C 1.954 176.747 174.700 0.156 0.000 1.040 215 T CA 0.723 62.894 62.100 0.118 0.000 1.145 215 T CB -0.140 68.704 68.868 -0.041 0.000 0.866 215 T HN 0.078 nan 8.240 nan 0.000 0.427 216 L N 0.860 122.124 121.223 0.069 0.000 2.083 216 L HA -0.078 4.262 4.340 -0.001 0.000 0.209 216 L C 2.861 179.775 176.870 0.073 0.000 1.083 216 L CA 0.982 55.856 54.840 0.056 0.000 0.752 216 L CB -0.605 41.458 42.059 0.006 0.000 0.899 216 L HN 0.286 nan 8.230 nan 0.000 0.433 217 S N -0.700 115.053 115.700 0.089 0.000 2.368 217 S HA -0.254 4.216 4.470 -0.001 0.000 0.225 217 S C 2.072 176.739 174.600 0.111 0.000 1.030 217 S CA 1.086 59.336 58.200 0.083 0.000 0.999 217 S CB -0.342 62.911 63.200 0.087 0.000 0.844 217 S HN 0.487 nan 8.310 nan 0.000 0.459 218 Y N 1.432 121.762 120.300 0.051 0.000 2.224 218 Y HA 0.009 4.559 4.550 -0.001 0.000 0.289 218 Y C 1.789 177.708 175.900 0.032 0.000 1.146 218 Y CA 1.695 59.825 58.100 0.050 0.000 1.182 218 Y CB -0.144 38.367 38.460 0.086 0.000 0.983 218 Y HN 0.266 nan 8.280 nan 0.000 0.524 219 L N -1.056 120.223 121.223 0.093 0.000 2.253 219 L HA -0.035 4.305 4.340 -0.001 0.000 0.205 219 L C 1.732 178.581 176.870 -0.035 0.000 1.078 219 L CA 0.567 55.409 54.840 0.004 0.000 0.805 219 L CB -0.134 41.985 42.059 0.100 0.000 0.963 219 L HN 0.171 nan 8.230 nan 0.000 0.459 220 L N -1.050 120.168 121.223 -0.008 0.000 2.640 220 L HA 0.199 4.539 4.340 -0.001 0.000 0.230 220 L C 2.319 179.174 176.870 -0.026 0.000 1.123 220 L CA 0.164 54.993 54.840 -0.018 0.000 0.900 220 L CB -0.458 41.595 42.059 -0.009 0.000 1.146 220 L HN 0.182 nan 8.230 nan 0.000 0.484 221 G N 0.743 109.524 108.800 -0.031 0.000 2.587 221 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.217 221 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.217 221 G C 1.583 176.460 174.900 -0.037 0.000 1.240 221 G CA 0.840 45.923 45.100 -0.029 0.000 0.794 221 G HN 0.220 nan 8.290 nan 0.000 0.580 222 R N 0.447 120.912 120.500 -0.058 0.000 2.143 222 R HA -0.148 4.192 4.340 -0.001 0.000 0.239 222 R C 0.141 176.419 176.300 -0.037 0.000 1.126 222 R CA 2.099 58.168 56.100 -0.052 0.000 0.927 222 R CB -0.145 30.112 30.300 -0.071 0.000 0.860 222 R HN 0.471 nan 8.270 nan 0.000 0.433 223 K N -1.058 119.320 120.400 -0.037 0.000 2.579 223 K HA 0.335 4.655 4.320 -0.001 0.000 0.284 223 K C -1.566 175.021 176.600 -0.022 0.000 0.990 223 K CA -0.997 55.275 56.287 -0.024 0.000 0.880 223 K CB 0.776 33.264 32.500 -0.020 0.000 1.488 223 K HN -0.221 nan 8.250 nan 0.000 0.425 224 K N 1.940 122.331 120.400 -0.015 0.000 2.297 224 K HA 0.425 4.745 4.320 -0.001 0.000 0.286 224 K C -0.342 176.255 176.600 -0.006 0.000 1.053 224 K CA -0.436 55.843 56.287 -0.014 0.000 0.940 224 K CB 0.702 33.194 32.500 -0.014 0.000 1.019 224 K HN 0.794 nan 8.250 nan 0.000 0.475 225 R N 1.463 121.959 120.500 -0.006 0.000 2.764 225 R HA 0.501 4.840 4.340 -0.001 0.000 0.270 225 R C -3.073 173.225 176.300 -0.004 0.000 1.014 225 R CA -2.284 53.818 56.100 0.004 0.000 0.904 225 R CB -0.949 29.353 30.300 0.004 0.000 1.236 225 R HN 0.187 nan 8.270 nan 0.000 0.466 226 P HA 0.022 nan 4.420 nan 0.000 0.264 226 P C -0.514 176.784 177.300 -0.003 0.000 1.179 226 P CA 0.256 63.336 63.100 -0.033 0.000 0.763 226 P CB 0.334 31.982 31.700 -0.088 0.000 0.806 227 I N 3.128 123.717 120.570 0.032 0.000 2.378 227 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 227 I C 0.100 176.302 176.117 0.142 0.000 0.992 227 I CA -0.432 60.904 61.300 0.060 0.000 1.154 227 I CB 0.983 38.993 38.000 0.017 0.000 1.315 227 I HN 0.446 nan 8.210 nan 0.000 0.448 228 H N 6.518 125.643 119.070 0.090 0.000 2.581 228 H HA 0.463 5.019 4.556 -0.001 0.000 0.308 228 H C -1.105 174.297 175.328 0.124 0.000 1.040 228 H CA -0.590 55.560 56.048 0.170 0.000 1.231 228 H CB 1.250 31.120 29.762 0.181 0.000 1.396 228 H HN 0.417 nan 8.280 nan 0.000 0.467 229 L N 4.834 125.929 121.223 -0.212 0.000 2.262 229 L HA 0.371 4.710 4.340 -0.001 0.000 0.288 229 L C -0.581 176.212 176.870 -0.128 0.000 1.035 229 L CA 0.058 54.849 54.840 -0.082 0.000 0.820 229 L CB 0.996 43.014 42.059 -0.068 0.000 1.204 229 L HN 0.558 nan 8.230 nan 0.000 0.424 230 S N 5.504 121.207 115.700 0.006 0.000 2.434 230 S HA 0.420 4.890 4.470 -0.001 0.000 0.318 230 S C -0.841 173.655 174.600 -0.173 0.000 1.062 230 S CA -0.422 57.739 58.200 -0.066 0.000 1.116 230 S CB -0.229 62.848 63.200 -0.204 0.000 0.977 230 S HN 0.439 nan 8.310 nan 0.000 0.480 231 F N 5.027 124.840 119.950 -0.228 0.000 2.334 231 F HA 0.367 4.894 4.527 -0.001 0.000 0.367 231 F C 0.063 175.698 175.800 -0.275 0.000 1.115 231 F CA -1.187 56.687 58.000 -0.209 0.000 1.116 231 F CB 0.720 39.635 39.000 -0.142 0.000 1.230 231 F HN 0.422 nan 8.300 nan 0.000 0.484 232 D N 5.206 125.381 120.400 -0.374 0.000 2.313 232 D HA 0.075 4.715 4.640 -0.001 0.000 0.239 232 D C 1.321 177.574 176.300 -0.078 0.000 1.142 232 D CA -0.089 53.754 54.000 -0.262 0.000 0.847 232 D CB 1.668 42.372 40.800 -0.160 0.000 1.082 232 D HN 0.480 nan 8.370 nan 0.000 0.480 233 V N 2.103 122.115 119.914 0.163 0.000 2.828 233 V HA -0.202 3.918 4.120 -0.001 0.000 0.260 233 V C 1.269 177.468 176.094 0.176 0.000 1.101 233 V CA 1.912 64.383 62.300 0.286 0.000 1.123 233 V CB -0.693 31.261 31.823 0.218 0.000 0.704 233 V HN 0.540 nan 8.190 nan 0.000 0.493 234 D N 0.930 121.398 120.400 0.115 0.000 2.363 234 D HA 0.091 4.731 4.640 -0.001 0.000 0.226 234 D C 1.945 178.283 176.300 0.063 0.000 1.020 234 D CA 0.935 55.009 54.000 0.123 0.000 0.892 234 D CB -0.369 40.541 40.800 0.182 0.000 0.900 234 D HN 0.442 nan 8.370 nan 0.000 0.531 235 G N 0.281 109.074 108.800 -0.012 0.000 2.408 235 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.217 235 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.217 235 G C 0.830 175.733 174.900 0.005 0.000 1.150 235 G CA 0.108 45.157 45.100 -0.085 0.000 0.776 235 G HN 0.288 nan 8.290 nan 0.000 0.542 236 L N 0.478 121.759 121.223 0.096 0.000 2.439 236 L HA 0.287 4.627 4.340 -0.001 0.000 0.261 236 L C 0.121 177.130 176.870 0.232 0.000 1.153 236 L CA -0.917 54.038 54.840 0.192 0.000 0.808 236 L CB 0.940 43.158 42.059 0.265 0.000 1.126 236 L HN 0.047 nan 8.230 nan 0.000 0.460 237 D N 1.531 122.127 120.400 0.327 0.000 2.449 237 D HA 0.015 4.655 4.640 -0.001 0.000 0.236 237 D C -1.742 174.668 176.300 0.184 0.000 1.149 237 D CA -0.822 53.325 54.000 0.246 0.000 0.878 237 D CB 1.084 42.044 40.800 0.268 0.000 1.198 237 D HN 0.218 nan 8.370 nan 0.000 0.446 238 P HA -0.116 nan 4.420 nan 0.000 0.223 238 P C 0.772 178.047 177.300 -0.043 0.000 1.144 238 P CA 0.917 64.041 63.100 0.039 0.000 0.783 238 P CB 0.042 31.756 31.700 0.024 0.000 0.771 239 S N -2.600 112.983 115.700 -0.195 0.000 2.489 239 S HA -0.020 4.449 4.470 -0.001 0.000 0.228 239 S C 1.316 175.625 174.600 -0.485 0.000 0.995 239 S CA 0.704 58.660 58.200 -0.406 0.000 0.934 239 S CB -1.099 61.717 63.200 -0.641 0.000 0.771 239 S HN 0.043 nan 8.310 nan 0.000 0.522 240 F N 2.316 122.316 119.950 0.084 0.000 2.553 240 F HA 0.272 4.798 4.527 -0.001 0.000 0.282 240 F C 1.349 177.220 175.800 0.119 0.000 1.089 240 F CA 0.441 58.512 58.000 0.119 0.000 1.411 240 F CB -0.109 39.006 39.000 0.191 0.000 1.125 240 F HN 0.283 nan 8.300 nan 0.000 0.610 241 T N -1.612 113.100 114.554 0.264 0.000 3.504 241 T HA 0.276 4.625 4.350 -0.001 0.000 0.286 241 T C -2.046 172.730 174.700 0.126 0.000 1.530 241 T CA -1.642 60.572 62.100 0.190 0.000 1.652 241 T CB 0.844 69.839 68.868 0.211 0.000 0.895 241 T HN -0.128 nan 8.240 nan 0.000 0.674 242 P HA 0.039 nan 4.420 nan 0.000 0.218 242 P C 0.822 178.160 177.300 0.063 0.000 1.149 242 P CA 0.526 63.661 63.100 0.058 0.000 0.817 242 P CB -0.079 31.639 31.700 0.030 0.000 0.785 243 A N 0.157 123.017 122.820 0.067 0.000 3.026 243 A HA 0.358 4.678 4.320 -0.001 0.000 0.272 243 A C 0.255 177.883 177.584 0.074 0.000 1.782 243 A CA 0.379 52.454 52.037 0.062 0.000 1.451 243 A CB -1.277 17.756 19.000 0.056 0.000 1.081 243 A HN 0.194 nan 8.150 nan 0.000 0.611 244 T N -0.463 114.138 114.554 0.079 0.000 2.932 244 T HA 0.490 4.840 4.350 -0.001 0.000 0.318 244 T C 1.274 176.031 174.700 0.095 0.000 1.265 244 T CA 0.247 62.404 62.100 0.094 0.000 1.036 244 T CB 1.267 70.204 68.868 0.115 0.000 1.209 244 T HN 0.566 nan 8.240 nan 0.000 0.484 245 G N 1.345 110.208 108.800 0.105 0.000 2.432 245 G HA2 0.055 4.015 3.960 -0.001 0.000 0.219 245 G HA3 0.055 4.015 3.960 -0.001 0.000 0.219 245 G C 0.694 175.668 174.900 0.122 0.000 1.135 245 G CA 1.252 46.414 45.100 0.104 0.000 0.767 245 G HN 1.011 nan 8.290 nan 0.000 0.550 246 T N -0.374 114.271 114.554 0.153 0.000 3.410 246 T HA 0.535 4.885 4.350 -0.001 0.000 0.328 246 T C -3.001 171.836 174.700 0.230 0.000 1.567 246 T CA -1.774 60.426 62.100 0.168 0.000 1.626 246 T CB 2.452 71.368 68.868 0.080 0.000 0.939 246 T HN 0.027 nan 8.240 nan 0.000 0.656 247 P HA 0.515 nan 4.420 nan 0.000 0.279 247 P C -0.778 176.585 177.300 0.105 0.000 1.239 247 P CA -0.488 62.687 63.100 0.125 0.000 0.789 247 P CB 1.756 33.509 31.700 0.089 0.000 0.933 248 V N 3.341 123.296 119.914 0.069 0.000 2.623 248 V HA 0.185 4.304 4.120 -0.001 0.000 0.304 248 V C 0.732 176.840 176.094 0.022 0.000 1.054 248 V CA -0.998 61.321 62.300 0.031 0.000 0.882 248 V CB 1.920 33.724 31.823 -0.031 0.000 1.002 248 V HN 0.518 nan 8.190 nan 0.000 0.424 249 V N 1.669 121.595 119.914 0.019 0.000 3.287 249 V HA 0.699 4.818 4.120 -0.001 0.000 0.306 249 V C 1.270 177.376 176.094 0.021 0.000 1.103 249 V CA 0.656 62.967 62.300 0.019 0.000 1.159 249 V CB 0.399 32.228 31.823 0.011 0.000 1.036 249 V HN 2.042 nan 8.190 nan 0.000 0.487 250 G N 1.292 110.112 108.800 0.033 0.000 2.198 250 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.257 250 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.257 250 G C 0.475 175.409 174.900 0.057 0.000 1.042 250 G CA 0.316 45.441 45.100 0.043 0.000 0.791 250 G HN 1.799 nan 8.290 nan 0.000 0.502 251 G N -1.176 107.673 108.800 0.082 0.000 2.525 251 G HA2 0.654 4.614 3.960 -0.001 0.000 0.287 251 G HA3 0.654 4.614 3.960 -0.001 0.000 0.287 251 G C 0.532 175.511 174.900 0.132 0.000 1.350 251 G CA -1.031 44.124 45.100 0.092 0.000 1.039 251 G HN 0.708 nan 8.290 nan 0.000 0.513 252 L N 0.777 122.069 121.223 0.115 0.000 2.456 252 L HA 0.222 4.562 4.340 -0.001 0.000 0.272 252 L C 1.562 178.507 176.870 0.124 0.000 1.189 252 L CA -0.494 54.406 54.840 0.099 0.000 0.846 252 L CB 0.497 42.595 42.059 0.065 0.000 1.111 252 L HN 0.712 nan 8.230 nan 0.000 0.475 253 T N -1.202 113.381 114.554 0.049 0.000 2.754 253 T HA 0.011 4.360 4.350 -0.001 0.000 0.286 253 T C 0.940 175.342 174.700 -0.496 0.000 0.997 253 T CA -0.164 61.843 62.100 -0.155 0.000 0.982 253 T CB 0.525 69.369 68.868 -0.041 0.000 1.027 253 T HN 0.510 nan 8.240 nan 0.000 0.529 254 Y N 1.190 120.717 120.300 -1.289 0.000 2.128 254 Y HA -0.089 4.461 4.550 -0.001 0.000 0.284 254 Y C 2.860 178.559 175.900 -0.334 0.000 1.154 254 Y CA 1.617 59.233 58.100 -0.808 0.000 1.149 254 Y CB -0.211 37.778 38.460 -0.785 0.000 0.976 254 Y HN 0.612 nan 8.280 nan 0.000 0.505 255 R N 0.096 120.528 120.500 -0.114 0.000 2.096 255 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 255 R C 2.110 178.382 176.300 -0.047 0.000 1.127 255 R CA 1.890 57.963 56.100 -0.045 0.000 0.968 255 R CB -0.272 30.030 30.300 0.004 0.000 0.861 255 R HN 0.502 nan 8.270 nan 0.000 0.440 256 E N -0.666 119.503 120.200 -0.052 0.000 2.208 256 E HA -0.074 4.275 4.350 -0.001 0.000 0.193 256 E C 1.996 178.618 176.600 0.036 0.000 0.988 256 E CA 0.861 57.273 56.400 0.019 0.000 0.828 256 E CB -0.002 29.707 29.700 0.014 0.000 0.763 256 E HN 0.481 nan 8.360 nan 0.000 0.478 257 G N 1.110 109.882 108.800 -0.046 0.000 2.403 257 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.216 257 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.216 257 G C 1.542 176.386 174.900 -0.093 0.000 1.154 257 G CA 0.188 45.290 45.100 0.005 0.000 0.784 257 G HN 0.086 nan 8.290 nan 0.000 0.538 258 L N -1.060 120.043 121.223 -0.199 0.000 2.240 258 L HA 0.064 4.404 4.340 -0.001 0.000 0.211 258 L C 2.501 179.331 176.870 -0.067 0.000 1.106 258 L CA 0.583 55.307 54.840 -0.192 0.000 0.793 258 L CB -0.271 41.646 42.059 -0.236 0.000 0.927 258 L HN 0.270 nan 8.230 nan 0.000 0.446 259 Y N 0.778 121.019 120.300 -0.098 0.000 2.220 259 Y HA -0.151 4.399 4.550 -0.001 0.000 0.291 259 Y C 2.332 178.205 175.900 -0.045 0.000 1.129 259 Y CA 1.166 59.230 58.100 -0.061 0.000 1.161 259 Y CB -0.039 38.391 38.460 -0.051 0.000 0.997 259 Y HN -0.011 nan 8.280 nan 0.000 0.522 260 I N -0.245 120.304 120.570 -0.036 0.000 2.163 260 I HA -0.360 3.809 4.170 -0.001 0.000 0.243 260 I C 2.401 178.441 176.117 -0.129 0.000 1.085 260 I CA 2.127 63.386 61.300 -0.070 0.000 1.347 260 I CB -0.784 37.254 38.000 0.064 0.000 1.044 260 I HN 0.335 nan 8.210 nan 0.000 0.408 261 T N -1.953 112.536 114.554 -0.108 0.000 2.904 261 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 261 T C 1.603 176.217 174.700 -0.143 0.000 1.059 261 T CA 0.988 63.004 62.100 -0.139 0.000 1.137 261 T CB -0.426 68.324 68.868 -0.195 0.000 0.879 261 T HN 0.396 nan 8.240 nan 0.000 0.467 262 E N 0.717 120.813 120.200 -0.173 0.000 2.204 262 E HA -0.081 4.269 4.350 -0.001 0.000 0.194 262 E C 2.349 178.869 176.600 -0.134 0.000 0.989 262 E CA 0.725 57.050 56.400 -0.126 0.000 0.824 262 E CB 0.036 29.653 29.700 -0.138 0.000 0.756 262 E HN 0.482 nan 8.360 nan 0.000 0.477 263 E N 0.529 120.549 120.200 -0.300 0.000 2.086 263 E HA -0.046 4.304 4.350 -0.001 0.000 0.190 263 E C 2.134 178.635 176.600 -0.165 0.000 0.975 263 E CA 0.487 56.712 56.400 -0.293 0.000 0.813 263 E CB -0.009 29.414 29.700 -0.463 0.000 0.768 263 E HN 0.312 nan 8.360 nan 0.000 0.457 264 I N 0.732 121.220 120.570 -0.137 0.000 2.361 264 I HA -0.281 3.889 4.170 -0.001 0.000 0.251 264 I C 2.468 178.519 176.117 -0.109 0.000 1.133 264 I CA 0.981 62.218 61.300 -0.105 0.000 1.413 264 I CB -0.322 37.626 38.000 -0.088 0.000 1.073 264 I HN 0.074 nan 8.210 nan 0.000 0.424 265 Y N 2.261 122.454 120.300 -0.177 0.000 2.145 265 Y HA -0.283 4.267 4.550 -0.001 0.000 0.286 265 Y C 2.349 178.184 175.900 -0.108 0.000 1.145 265 Y CA 1.695 59.698 58.100 -0.161 0.000 1.148 265 Y CB -0.308 38.053 38.460 -0.165 0.000 0.981 265 Y HN -0.091 nan 8.280 nan 0.000 0.507 266 K N -0.180 120.012 120.400 -0.347 0.000 2.280 266 K HA -0.124 4.196 4.320 -0.001 0.000 0.202 266 K C 2.080 178.497 176.600 -0.307 0.000 1.047 266 K CA 1.617 57.680 56.287 -0.373 0.000 0.942 266 K CB -0.411 32.013 32.500 -0.125 0.000 0.739 266 K HN 0.637 nan 8.250 nan 0.000 0.457 267 T N -3.120 111.291 114.554 -0.239 0.000 2.962 267 T HA -0.025 4.325 4.350 -0.001 0.000 0.270 267 T C 1.589 176.179 174.700 -0.183 0.000 1.088 267 T CA 0.836 62.837 62.100 -0.165 0.000 1.127 267 T CB -0.411 68.388 68.868 -0.114 0.000 0.883 267 T HN 0.305 nan 8.240 nan 0.000 0.493 268 G N 1.101 109.736 108.800 -0.275 0.000 2.168 268 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.257 268 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.257 268 G C 0.496 175.319 174.900 -0.129 0.000 0.997 268 G CA 0.537 45.497 45.100 -0.235 0.000 0.708 268 G HN 0.606 nan 8.290 nan 0.000 0.520 269 L N -0.778 120.378 121.223 -0.112 0.000 2.906 269 L HA 0.396 4.736 4.340 -0.001 0.000 0.255 269 L C 1.095 177.935 176.870 -0.049 0.000 1.166 269 L CA -0.688 54.112 54.840 -0.066 0.000 0.977 269 L CB 0.350 42.379 42.059 -0.051 0.000 1.313 269 L HN 0.247 nan 8.230 nan 0.000 0.549 270 L N -0.115 121.069 121.223 -0.064 0.000 2.584 270 L HA -0.040 4.300 4.340 -0.001 0.000 0.272 270 L C 1.112 177.974 176.870 -0.013 0.000 1.195 270 L CA 0.960 55.769 54.840 -0.052 0.000 0.920 270 L CB 1.128 43.121 42.059 -0.110 0.000 1.173 270 L HN -0.041 nan 8.230 nan 0.000 0.489 271 S N 2.391 118.110 115.700 0.031 0.000 2.575 271 S HA 0.495 4.965 4.470 -0.001 0.000 0.230 271 S C 0.368 174.904 174.600 -0.106 0.000 1.062 271 S CA 0.307 58.516 58.200 0.015 0.000 0.913 271 S CB 0.141 63.422 63.200 0.134 0.000 0.837 271 S HN 0.895 nan 8.310 nan 0.000 0.487 272 G N 0.990 109.783 108.800 -0.013 0.000 2.696 272 G HA2 0.633 4.592 3.960 -0.001 0.000 0.295 272 G HA3 0.633 4.592 3.960 -0.001 0.000 0.295 272 G C -2.203 172.512 174.900 -0.308 0.000 1.398 272 G CA -0.514 44.479 45.100 -0.179 0.000 0.920 272 G HN 0.379 nan 8.290 nan 0.000 0.492 273 L N 0.296 121.369 121.223 -0.249 0.000 2.472 273 L HA 0.750 5.090 4.340 -0.001 0.000 0.260 273 L C -1.870 174.939 176.870 -0.102 0.000 0.963 273 L CA -0.701 54.003 54.840 -0.227 0.000 0.829 273 L CB 2.586 44.578 42.059 -0.112 0.000 1.348 273 L HN 0.433 nan 8.230 nan 0.000 0.408 274 D N 5.826 126.183 120.400 -0.072 0.000 2.502 274 D HA 0.467 5.106 4.640 -0.001 0.000 0.249 274 D C -0.696 175.612 176.300 0.014 0.000 1.092 274 D CA -0.017 53.997 54.000 0.022 0.000 0.839 274 D CB 2.663 43.516 40.800 0.087 0.000 1.264 274 D HN 0.329 nan 8.370 nan 0.000 0.511 275 I N 3.353 123.932 120.570 0.016 0.000 2.412 275 I HA 0.208 4.378 4.170 -0.001 0.000 0.279 275 I C -0.041 176.083 176.117 0.011 0.000 1.063 275 I CA -0.334 60.974 61.300 0.012 0.000 1.193 275 I CB 0.192 38.181 38.000 -0.018 0.000 1.370 275 I HN 0.175 nan 8.210 nan 0.000 0.479 276 M N 3.855 123.428 119.600 -0.044 0.000 2.649 276 M HA 0.423 4.902 4.480 -0.001 0.000 0.294 276 M C 0.943 177.218 176.300 -0.041 0.000 1.206 276 M CA -0.350 54.896 55.300 -0.090 0.000 0.928 276 M CB 0.640 33.042 32.600 -0.330 0.000 1.571 276 M HN 0.269 nan 8.290 nan 0.000 0.501 277 E N -1.132 119.071 120.200 0.005 0.000 3.170 277 E HA -0.131 4.219 4.350 -0.001 0.000 0.284 277 E C -0.809 175.837 176.600 0.077 0.000 0.967 277 E CA 0.334 56.773 56.400 0.065 0.000 0.919 277 E CB -2.318 27.425 29.700 0.072 0.000 1.469 277 E HN 0.493 nan 8.360 nan 0.000 0.444 278 V N 2.165 122.121 119.914 0.069 0.000 2.405 278 V HA 0.138 4.258 4.120 -0.001 0.000 0.264 278 V C 0.773 176.905 176.094 0.063 0.000 1.048 278 V CA -0.186 62.156 62.300 0.070 0.000 0.966 278 V CB 1.035 32.895 31.823 0.061 0.000 1.015 278 V HN 0.130 nan 8.190 nan 0.000 0.477 279 N N 7.542 126.279 118.700 0.062 0.000 2.706 279 N HA 0.344 5.084 4.740 -0.001 0.000 0.240 279 N C -1.977 173.559 175.510 0.044 0.000 1.039 279 N CA -2.035 51.045 53.050 0.049 0.000 0.888 279 N CB 2.292 40.807 38.487 0.047 0.000 1.128 279 N HN 0.182 nan 8.380 nan 0.000 0.512 280 P HA -0.093 nan 4.420 nan 0.000 0.216 280 P C 1.037 178.354 177.300 0.029 0.000 1.153 280 P CA 1.254 64.375 63.100 0.034 0.000 0.858 280 P CB 0.342 32.061 31.700 0.031 0.000 0.789 281 S N -0.852 114.863 115.700 0.025 0.000 2.465 281 S HA -0.077 4.393 4.470 -0.001 0.000 0.241 281 S C 1.544 176.156 174.600 0.020 0.000 1.000 281 S CA 0.925 59.137 58.200 0.019 0.000 0.964 281 S CB -0.859 62.349 63.200 0.014 0.000 0.763 281 S HN 0.184 nan 8.310 nan 0.000 0.512 282 L N 0.795 122.033 121.223 0.026 0.000 2.607 282 L HA 0.246 4.585 4.340 -0.001 0.000 0.228 282 L C 1.287 178.175 176.870 0.029 0.000 1.123 282 L CA -0.371 54.486 54.840 0.028 0.000 0.890 282 L CB -0.395 41.685 42.059 0.035 0.000 1.103 282 L HN 0.220 nan 8.230 nan 0.000 0.468 283 G N 0.147 108.964 108.800 0.029 0.000 2.403 283 G HA2 0.112 4.072 3.960 -0.001 0.000 0.259 283 G HA3 0.112 4.072 3.960 -0.001 0.000 0.259 283 G C 0.542 175.454 174.900 0.019 0.000 1.244 283 G CA -0.345 44.771 45.100 0.027 0.000 0.849 283 G HN 0.166 nan 8.290 nan 0.000 0.532 284 K N 0.090 120.499 120.400 0.016 0.000 2.525 284 K HA 0.055 4.375 4.320 -0.001 0.000 0.192 284 K C 0.941 177.547 176.600 0.009 0.000 1.029 284 K CA 0.778 57.072 56.287 0.011 0.000 1.029 284 K CB 0.099 32.604 32.500 0.009 0.000 0.814 284 K HN 0.679 nan 8.250 nan 0.000 0.503 285 T N -4.251 110.309 114.554 0.010 0.000 2.853 285 T HA 0.240 4.590 4.350 -0.001 0.000 0.311 285 T C -2.726 171.981 174.700 0.011 0.000 1.307 285 T CA -1.760 60.345 62.100 0.008 0.000 1.019 285 T CB 2.075 70.946 68.868 0.005 0.000 1.264 285 T HN -0.344 nan 8.240 nan 0.000 0.497 286 P HA -0.011 nan 4.420 nan 0.000 0.222 286 P C 1.317 178.625 177.300 0.013 0.000 1.147 286 P CA 0.493 63.600 63.100 0.012 0.000 0.790 286 P CB 0.251 31.956 31.700 0.009 0.000 0.780 287 E N 0.493 120.700 120.200 0.011 0.000 2.112 287 E HA -0.156 4.193 4.350 -0.001 0.000 0.190 287 E C 1.647 178.257 176.600 0.017 0.000 0.979 287 E CA 1.043 57.449 56.400 0.011 0.000 0.814 287 E CB -0.174 29.528 29.700 0.004 0.000 0.762 287 E HN 0.306 nan 8.360 nan 0.000 0.460 288 E N 0.204 120.414 120.200 0.016 0.000 2.153 288 E HA -0.122 4.228 4.350 -0.001 0.000 0.194 288 E C 2.186 178.807 176.600 0.035 0.000 0.988 288 E CA 1.049 57.463 56.400 0.023 0.000 0.811 288 E CB 0.173 29.884 29.700 0.019 0.000 0.746 288 E HN 0.122 nan 8.360 nan 0.000 0.466 289 V N 1.423 121.355 119.914 0.031 0.000 2.307 289 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 289 V C 2.744 178.862 176.094 0.040 0.000 1.045 289 V CA 2.241 64.562 62.300 0.035 0.000 1.024 289 V CB -0.995 30.845 31.823 0.028 0.000 0.651 289 V HN 0.467 nan 8.190 nan 0.000 0.449 290 T N -1.232 113.342 114.554 0.034 0.000 2.867 290 T HA -0.229 4.121 4.350 -0.001 0.000 0.268 290 T C 1.960 176.689 174.700 0.048 0.000 1.057 290 T CA 1.394 63.515 62.100 0.035 0.000 1.136 290 T CB -0.343 68.540 68.868 0.025 0.000 0.874 290 T HN 0.380 nan 8.240 nan 0.000 0.466 291 R N 0.991 121.522 120.500 0.051 0.000 2.073 291 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 291 R C 2.395 178.761 176.300 0.112 0.000 1.134 291 R CA 1.917 58.061 56.100 0.073 0.000 0.952 291 R CB -0.778 29.559 30.300 0.063 0.000 0.850 291 R HN 0.437 nan 8.270 nan 0.000 0.433 292 T N 0.426 115.039 114.554 0.099 0.000 2.737 292 T HA -0.077 4.273 4.350 -0.001 0.000 0.265 292 T C 1.870 176.626 174.700 0.094 0.000 1.038 292 T CA 1.378 63.545 62.100 0.113 0.000 1.144 292 T CB -0.141 68.783 68.868 0.093 0.000 0.866 292 T HN 0.027 nan 8.240 nan 0.000 0.434 293 V N 2.528 122.484 119.914 0.070 0.000 2.295 293 V HA -0.164 3.955 4.120 -0.001 0.000 0.246 293 V C 2.445 178.572 176.094 0.054 0.000 1.049 293 V CA 1.526 63.858 62.300 0.053 0.000 1.024 293 V CB -0.645 31.203 31.823 0.042 0.000 0.648 293 V HN 0.412 nan 8.190 nan 0.000 0.447 294 N N 0.069 118.809 118.700 0.067 0.000 2.166 294 N HA -0.134 4.606 4.740 -0.001 0.000 0.186 294 N C 1.898 177.479 175.510 0.119 0.000 1.019 294 N CA 1.888 54.984 53.050 0.076 0.000 0.856 294 N CB -0.594 37.935 38.487 0.071 0.000 0.993 294 N HN 0.449 nan 8.380 nan 0.000 0.426 295 T N 0.590 115.246 114.554 0.169 0.000 2.821 295 T HA 0.012 4.362 4.350 -0.001 0.000 0.267 295 T C 1.925 176.642 174.700 0.028 0.000 1.046 295 T CA 1.146 63.388 62.100 0.237 0.000 1.139 295 T CB -0.239 68.819 68.868 0.316 0.000 0.871 295 T HN 0.320 nan 8.240 nan 0.000 0.454 296 A N 0.998 123.825 122.820 0.012 0.000 1.902 296 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 296 A C 2.548 180.073 177.584 -0.099 0.000 1.181 296 A CA 1.265 53.258 52.037 -0.074 0.000 0.623 296 A CB -0.947 18.043 19.000 -0.017 0.000 0.818 296 A HN 0.356 nan 8.150 nan 0.000 0.443 297 V N -0.111 119.782 119.914 -0.034 0.000 2.358 297 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 297 V C 3.046 179.110 176.094 -0.050 0.000 1.047 297 V CA 1.840 64.124 62.300 -0.028 0.000 1.035 297 V CB -1.262 30.564 31.823 0.004 0.000 0.658 297 V HN 0.611 nan 8.190 nan 0.000 0.452 298 A N 0.159 122.954 122.820 -0.041 0.000 1.908 298 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 298 A C 2.177 179.650 177.584 -0.185 0.000 1.181 298 A CA 1.785 53.781 52.037 -0.068 0.000 0.627 298 A CB -0.488 18.515 19.000 0.006 0.000 0.818 298 A HN 0.391 nan 8.150 nan 0.000 0.445 299 I N 0.096 120.499 120.570 -0.278 0.000 2.179 299 I HA -0.184 3.985 4.170 -0.001 0.000 0.242 299 I C 2.544 178.463 176.117 -0.331 0.000 1.088 299 I CA 2.093 63.147 61.300 -0.409 0.000 1.357 299 I CB -1.852 35.733 38.000 -0.692 0.000 1.051 299 I HN 0.269 nan 8.210 nan 0.000 0.409 300 T N 1.709 116.121 114.554 -0.236 0.000 2.708 300 T HA -0.117 4.233 4.350 -0.001 0.000 0.266 300 T C 2.130 176.829 174.700 -0.002 0.000 1.037 300 T CA 1.086 63.121 62.100 -0.108 0.000 1.146 300 T CB -0.349 68.517 68.868 -0.003 0.000 0.865 300 T HN 0.235 nan 8.240 nan 0.000 0.435 301 L N 0.765 121.981 121.223 -0.013 0.000 2.083 301 L HA -0.096 4.244 4.340 -0.001 0.000 0.209 301 L C 3.039 179.862 176.870 -0.079 0.000 1.083 301 L CA 1.157 56.006 54.840 0.015 0.000 0.752 301 L CB -0.720 41.325 42.059 -0.022 0.000 0.899 301 L HN 0.254 nan 8.230 nan 0.000 0.433 302 A N -0.840 121.883 122.820 -0.161 0.000 1.930 302 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 302 A C 2.347 179.765 177.584 -0.276 0.000 1.175 302 A CA 1.636 53.541 52.037 -0.220 0.000 0.627 302 A CB -1.074 17.799 19.000 -0.212 0.000 0.815 302 A HN 0.540 nan 8.150 nan 0.000 0.443 303 C N -1.823 117.278 119.300 -0.332 0.000 2.419 303 C HA -0.014 4.446 4.460 -0.001 0.000 0.283 303 C C 1.063 175.681 174.990 -0.620 0.000 1.373 303 C CA 0.384 59.098 59.018 -0.508 0.000 1.781 303 C CB -1.629 25.651 27.740 -0.767 0.000 1.886 303 C HN 0.551 nan 8.230 nan 0.000 0.520 304 F N 0.037 119.909 119.950 -0.129 0.000 2.908 304 F HA 0.441 4.968 4.527 -0.001 0.000 0.328 304 F C 1.466 176.967 175.800 -0.498 0.000 1.211 304 F CA 0.366 58.293 58.000 -0.121 0.000 1.291 304 F CB -0.314 38.644 39.000 -0.071 0.000 0.962 304 F HN 0.227 nan 8.300 nan 0.000 0.505 305 G N 0.022 108.031 108.800 -1.318 0.000 2.213 305 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.226 305 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.226 305 G C 0.178 174.666 174.900 -0.688 0.000 0.992 305 G CA -0.481 43.618 45.100 -1.669 0.000 0.632 305 G HN 0.274 nan 8.290 nan 0.000 0.511 306 L N 1.738 122.721 121.223 -0.400 0.000 2.500 306 L HA 0.518 4.858 4.340 -0.001 0.000 0.272 306 L C 0.738 177.492 176.870 -0.193 0.000 1.149 306 L CA 0.506 55.218 54.840 -0.214 0.000 0.897 306 L CB 0.528 42.507 42.059 -0.133 0.000 1.178 306 L HN 0.503 nan 8.230 nan 0.000 0.473 307 A N 5.141 127.884 122.820 -0.128 0.000 2.350 307 A HA 0.481 4.801 4.320 -0.001 0.000 0.324 307 A C 0.788 178.354 177.584 -0.031 0.000 1.118 307 A CA -0.701 51.293 52.037 -0.071 0.000 0.783 307 A CB 1.244 20.221 19.000 -0.038 0.000 1.236 307 A HN 0.870 nan 8.150 nan 0.000 0.457 308 R N 0.512 121.006 120.500 -0.010 0.000 2.189 308 R HA -0.125 4.215 4.340 -0.001 0.000 0.223 308 R C 1.504 177.811 176.300 0.011 0.000 1.092 308 R CA 1.753 57.858 56.100 0.008 0.000 0.989 308 R CB 0.051 30.367 30.300 0.026 0.000 0.876 308 R HN 0.954 nan 8.270 nan 0.000 0.457 309 E N -0.189 120.020 120.200 0.015 0.000 2.427 309 E HA 0.069 4.418 4.350 -0.001 0.000 0.196 309 E C 0.553 177.158 176.600 0.008 0.000 1.028 309 E CA 0.466 56.876 56.400 0.016 0.000 0.864 309 E CB 0.293 30.009 29.700 0.028 0.000 0.813 309 E HN 0.216 nan 8.360 nan 0.000 0.514 310 G N -0.111 108.692 108.800 0.004 0.000 2.497 310 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.686 310 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.686 310 G C -1.502 173.411 174.900 0.022 0.000 1.288 310 G CA -0.519 44.581 45.100 0.001 0.000 0.899 310 G HN 0.232 nan 8.290 nan 0.000 0.608 311 N N 0.099 118.815 118.700 0.028 0.000 2.396 311 N HA 0.791 5.531 4.740 -0.001 0.000 0.275 311 N C -0.812 174.756 175.510 0.097 0.000 1.218 311 N CA -0.663 52.415 53.050 0.047 0.000 0.812 311 N CB 1.886 40.366 38.487 -0.012 0.000 1.592 311 N HN 1.010 nan 8.380 nan 0.000 0.480 312 H N -1.457 117.595 119.070 -0.029 0.000 3.079 312 H HA 0.446 5.001 4.556 -0.001 0.000 0.356 312 H C -1.490 173.930 175.328 0.154 0.000 1.221 312 H CA -0.778 55.272 56.048 0.005 0.000 1.185 312 H CB 0.824 30.461 29.762 -0.209 0.000 1.882 312 H HN 0.396 nan 8.280 nan 0.000 0.543 313 K N 2.027 122.586 120.400 0.265 0.000 2.107 313 K HA 0.281 4.601 4.320 -0.001 0.000 0.251 313 K C -2.299 174.389 176.600 0.145 0.000 1.012 313 K CA -1.760 54.599 56.287 0.120 0.000 0.920 313 K CB 0.530 33.104 32.500 0.124 0.000 1.033 313 K HN 0.388 nan 8.250 nan 0.000 0.478 314 P HA 0.091 nan 4.420 nan 0.000 0.263 314 P C -0.878 176.432 177.300 0.016 0.000 1.601 314 P CA 0.599 63.731 63.100 0.054 0.000 1.161 314 P CB -0.126 31.583 31.700 0.016 0.000 1.730 315 I N 0.689 121.254 120.570 -0.009 0.000 3.352 315 I HA 0.341 4.511 4.170 -0.001 0.000 0.316 315 I C -0.460 175.513 176.117 -0.239 0.000 1.214 315 I CA -0.997 60.180 61.300 -0.205 0.000 0.934 315 I CB 2.121 39.856 38.000 -0.442 0.000 1.310 315 I HN -0.010 nan 8.210 nan 0.000 0.475 316 D N 0.878 121.121 120.400 -0.262 0.000 2.412 316 D HA 0.275 4.915 4.640 -0.001 0.000 0.224 316 D C -0.536 175.628 176.300 -0.227 0.000 1.093 316 D CA -0.090 53.822 54.000 -0.146 0.000 0.850 316 D CB 0.522 41.281 40.800 -0.069 0.000 1.046 316 D HN 0.287 nan 8.370 nan 0.000 0.507 317 Y N 3.183 123.489 120.300 0.009 0.000 2.547 317 Y HA 0.264 4.814 4.550 -0.001 0.000 0.325 317 Y C 0.730 176.624 175.900 -0.010 0.000 1.165 317 Y CA 0.132 58.230 58.100 -0.003 0.000 1.300 317 Y CB 0.169 38.616 38.460 -0.021 0.000 1.126 317 Y HN 0.354 nan 8.280 nan 0.000 0.513 318 L N -0.536 120.731 121.223 0.073 0.000 3.447 318 L HA 0.159 4.499 4.340 -0.001 0.000 0.353 318 L C -0.186 176.695 176.870 0.017 0.000 1.338 318 L CA -0.304 54.565 54.840 0.047 0.000 0.899 318 L CB -0.287 41.800 42.059 0.047 0.000 1.332 318 L HN 0.261 nan 8.230 nan 0.000 0.608 319 N N 0.000 118.699 118.700 -0.001 0.000 1.763 319 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 319 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 319 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 319 N HN 0.000 nan 8.380 nan 0.000 0.667