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 1wva_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 GLAREGNHK 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 0.000 174.631 174.600 0.051 0.000 1.055 5 S CA 0.000 58.228 58.200 0.046 0.000 1.107 5 S CB 0.000 63.216 63.200 0.027 0.000 0.593 6 R N 2.654 123.198 120.500 0.073 0.000 2.435 6 R HA 0.441 4.781 4.340 -0.000 0.000 0.308 6 R C -0.618 175.695 176.300 0.021 0.000 0.975 6 R CA -0.471 55.673 56.100 0.073 0.000 0.867 6 R CB 1.220 31.609 30.300 0.147 0.000 1.171 6 R HN 0.779 nan 8.270 nan 0.000 0.470 7 T N 3.543 118.094 114.554 -0.005 0.000 2.860 7 T HA 0.433 4.783 4.350 -0.000 0.000 0.299 7 T C 0.964 175.603 174.700 -0.102 0.000 1.045 7 T CA -0.079 61.991 62.100 -0.050 0.000 1.071 7 T CB 0.801 69.661 68.868 -0.014 0.000 0.985 7 T HN 0.343 nan 8.240 nan 0.000 0.537 8 I N 0.842 121.310 120.570 -0.170 0.000 2.474 8 I HA 0.556 4.726 4.170 -0.000 0.000 0.294 8 I C 0.575 176.649 176.117 -0.072 0.000 1.005 8 I CA -0.912 60.244 61.300 -0.240 0.000 1.113 8 I CB 1.965 39.655 38.000 -0.517 0.000 1.289 8 I HN 0.732 nan 8.210 nan 0.000 0.436 9 G N 6.604 115.380 108.800 -0.040 0.000 2.866 9 G HA2 0.608 4.568 3.960 -0.000 0.000 0.318 9 G HA3 0.608 4.568 3.960 -0.000 0.000 0.318 9 G C -0.739 174.162 174.900 0.002 0.000 1.336 9 G CA -0.334 44.799 45.100 0.055 0.000 1.067 9 G HN 0.316 nan 8.290 nan 0.000 0.515 10 I N 3.271 123.905 120.570 0.106 0.000 2.471 10 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 10 I C -0.001 176.171 176.117 0.092 0.000 1.079 10 I CA -0.482 60.858 61.300 0.066 0.000 1.398 10 I CB 1.047 39.075 38.000 0.047 0.000 1.403 10 I HN 0.245 nan 8.210 nan 0.000 0.530 11 I N 6.218 126.812 120.570 0.039 0.000 2.411 11 I HA 0.372 4.542 4.170 -0.000 0.000 0.284 11 I C 0.603 176.750 176.117 0.051 0.000 1.012 11 I CA -0.444 60.877 61.300 0.036 0.000 1.119 11 I CB 1.023 39.019 38.000 -0.006 0.000 1.261 11 I HN 0.593 nan 8.210 nan 0.000 0.448 12 G N 4.428 113.255 108.800 0.045 0.000 2.372 12 G HA2 0.552 4.512 3.960 -0.000 0.000 0.283 12 G HA3 0.552 4.512 3.960 -0.000 0.000 0.283 12 G C -0.199 174.750 174.900 0.081 0.000 1.177 12 G CA -0.351 44.782 45.100 0.056 0.000 0.842 12 G HN 0.770 nan 8.290 nan 0.000 0.503 13 A N 4.498 127.425 122.820 0.179 0.000 3.159 13 A HA 0.601 4.921 4.320 -0.000 0.000 0.330 13 A C -2.120 175.767 177.584 0.505 0.000 1.032 13 A CA -1.208 51.065 52.037 0.393 0.000 0.841 13 A CB 1.092 20.326 19.000 0.391 0.000 1.093 13 A HN 0.471 nan 8.150 nan 0.000 0.478 14 P HA 0.089 nan 4.420 nan 0.000 0.238 14 P C -0.836 176.767 177.300 0.505 0.000 1.729 14 P CA 0.495 63.818 63.100 0.373 0.000 1.055 14 P CB -0.667 31.173 31.700 0.234 0.000 1.980 15 F N 1.930 121.991 119.950 0.184 0.000 2.532 15 F HA 0.418 4.945 4.527 0.000 0.000 0.321 15 F C 0.894 176.670 175.800 -0.040 0.000 1.089 15 F CA -0.494 57.456 58.000 -0.083 0.000 0.926 15 F CB 2.178 40.870 39.000 -0.512 0.000 1.168 15 F HN 0.027 nan 8.300 nan 0.000 0.459 16 S N 2.350 117.521 115.700 -0.881 0.000 2.744 16 S HA 0.152 4.622 4.470 -0.000 0.000 0.265 16 S C 0.864 175.051 174.600 -0.688 0.000 1.065 16 S CA -0.412 57.447 58.200 -0.567 0.000 1.191 16 S CB -0.047 62.982 63.200 -0.285 0.000 1.150 16 S HN 0.550 nan 8.310 nan 0.000 0.646 17 K N 1.916 121.586 120.400 -1.216 0.000 2.585 17 K HA 0.104 4.424 4.320 -0.000 0.000 0.194 17 K C 1.568 178.020 176.600 -0.246 0.000 1.037 17 K CA 0.866 56.789 56.287 -0.606 0.000 0.964 17 K CB -0.745 31.494 32.500 -0.435 0.000 0.787 17 K HN 0.606 nan 8.250 nan 0.000 0.488 18 G N 0.896 109.574 108.800 -0.205 0.000 2.880 18 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.209 18 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.209 18 G C 0.304 175.080 174.900 -0.207 0.000 1.157 18 G CA 0.140 45.242 45.100 0.004 0.000 0.779 18 G HN 0.403 nan 8.290 nan 0.000 0.539 19 Q N -2.256 117.350 119.800 -0.324 0.000 2.630 19 Q HA 0.479 4.819 4.340 -0.000 0.000 0.295 19 Q C -2.652 173.204 176.000 -0.240 0.000 0.944 19 Q CA -1.538 53.998 55.803 -0.446 0.000 0.766 19 Q CB 1.140 29.339 28.738 -0.898 0.000 1.471 19 Q HN -0.146 nan 8.270 nan 0.000 0.416 20 P HA -0.113 nan 4.420 nan 0.000 0.215 20 P C -0.614 176.635 177.300 -0.085 0.000 1.153 20 P CA 1.122 64.163 63.100 -0.098 0.000 0.853 20 P CB 0.199 31.863 31.700 -0.060 0.000 0.788 21 R N -0.428 120.026 120.500 -0.077 0.000 2.491 21 R HA 0.342 4.682 4.340 -0.000 0.000 0.283 21 R C 1.605 177.866 176.300 -0.066 0.000 1.072 21 R CA 0.365 56.434 56.100 -0.051 0.000 1.048 21 R CB 0.062 30.349 30.300 -0.022 0.000 0.983 21 R HN 0.111 nan 8.270 nan 0.000 0.450 22 G N 1.407 110.177 108.800 -0.050 0.000 2.744 22 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.211 22 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.211 22 G C 1.298 176.179 174.900 -0.030 0.000 1.146 22 G CA 0.282 45.348 45.100 -0.055 0.000 0.787 22 G HN 0.741 nan 8.290 nan 0.000 0.534 23 G N 1.253 110.046 108.800 -0.011 0.000 2.516 23 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.221 23 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.221 23 G C 1.861 176.771 174.900 0.017 0.000 1.107 23 G CA 1.698 46.801 45.100 0.006 0.000 0.747 23 G HN 0.691 nan 8.290 nan 0.000 0.567 24 V N -1.363 118.559 119.914 0.013 0.000 2.515 24 V HA -0.102 4.018 4.120 -0.000 0.000 0.250 24 V C 2.163 178.285 176.094 0.047 0.000 1.058 24 V CA 2.020 64.340 62.300 0.033 0.000 1.064 24 V CB -0.683 31.160 31.823 0.034 0.000 0.675 24 V HN 0.503 nan 8.190 nan 0.000 0.461 25 E N 0.943 121.163 120.200 0.033 0.000 2.333 25 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 25 E C 1.379 178.028 176.600 0.081 0.000 1.010 25 E CA 1.521 57.963 56.400 0.071 0.000 0.841 25 E CB -0.207 29.523 29.700 0.050 0.000 0.757 25 E HN 0.776 nan 8.360 nan 0.000 0.508 26 E N -0.162 120.072 120.200 0.057 0.000 2.496 26 E HA 0.101 4.451 4.350 -0.000 0.000 0.202 26 E C 1.325 177.954 176.600 0.049 0.000 1.021 26 E CA -0.225 56.206 56.400 0.051 0.000 1.015 26 E CB 0.831 30.553 29.700 0.037 0.000 1.102 26 E HN 0.266 nan 8.360 nan 0.000 0.452 27 G N 2.038 110.873 108.800 0.060 0.000 2.395 27 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.214 27 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.214 27 G C -0.872 174.057 174.900 0.049 0.000 1.177 27 G CA 0.267 45.399 45.100 0.053 0.000 0.794 27 G HN 0.191 nan 8.290 nan 0.000 0.532 28 P HA -0.083 nan 4.420 nan 0.000 0.214 28 P C 2.105 179.426 177.300 0.036 0.000 1.163 28 P CA 1.934 65.064 63.100 0.050 0.000 0.889 28 P CB -0.266 31.471 31.700 0.062 0.000 0.790 29 T N -0.536 114.040 114.554 0.036 0.000 2.665 29 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 29 T C 1.782 176.495 174.700 0.022 0.000 1.035 29 T CA 1.690 63.806 62.100 0.026 0.000 1.151 29 T CB -1.120 67.764 68.868 0.027 0.000 0.862 29 T HN -0.099 nan 8.240 nan 0.000 0.438 30 V N 1.079 121.008 119.914 0.025 0.000 2.667 30 V HA -0.014 4.106 4.120 -0.000 0.000 0.252 30 V C 2.376 178.481 176.094 0.020 0.000 1.065 30 V CA 1.154 63.468 62.300 0.022 0.000 1.083 30 V CB -0.685 31.154 31.823 0.026 0.000 0.692 30 V HN 0.409 nan 8.190 nan 0.000 0.468 31 L N -0.819 120.416 121.223 0.020 0.000 2.131 31 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 31 L C 2.800 179.677 176.870 0.011 0.000 1.087 31 L CA 1.237 56.086 54.840 0.015 0.000 0.767 31 L CB -0.471 41.596 42.059 0.014 0.000 0.917 31 L HN 0.155 nan 8.230 nan 0.000 0.441 32 R N 0.296 120.803 120.500 0.013 0.000 2.115 32 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 32 R C 2.184 178.487 176.300 0.005 0.000 1.111 32 R CA 1.041 57.145 56.100 0.008 0.000 0.976 32 R CB -0.064 30.241 30.300 0.008 0.000 0.870 32 R HN 0.354 nan 8.270 nan 0.000 0.445 33 K N 0.033 120.438 120.400 0.008 0.000 2.217 33 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 33 K C 1.889 178.493 176.600 0.007 0.000 1.051 33 K CA 1.025 57.316 56.287 0.007 0.000 0.952 33 K CB 0.026 32.532 32.500 0.009 0.000 0.736 33 K HN 0.088 nan 8.250 nan 0.000 0.453 34 A N 0.735 123.560 122.820 0.008 0.000 2.172 34 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 34 A C 1.352 178.939 177.584 0.005 0.000 1.154 34 A CA 1.186 53.228 52.037 0.009 0.000 0.701 34 A CB -0.430 18.576 19.000 0.011 0.000 0.789 34 A HN 0.427 nan 8.150 nan 0.000 0.465 35 G N -1.749 107.053 108.800 0.002 0.000 2.167 35 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.194 35 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.194 35 G C 0.539 175.436 174.900 -0.005 0.000 1.027 35 G CA 0.399 45.498 45.100 -0.002 0.000 0.717 35 G HN 0.785 nan 8.290 nan 0.000 0.501 36 L N 0.086 121.307 121.223 -0.003 0.000 2.012 36 L HA 0.144 4.484 4.340 -0.000 0.000 0.210 36 L C 2.712 179.573 176.870 -0.015 0.000 1.073 36 L CA 2.625 57.463 54.840 -0.004 0.000 0.748 36 L CB -0.417 41.644 42.059 0.003 0.000 0.891 36 L HN 0.438 nan 8.230 nan 0.000 0.431 37 L N -0.970 120.241 121.223 -0.020 0.000 2.093 37 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 37 L C 2.477 179.324 176.870 -0.037 0.000 1.085 37 L CA 1.020 55.839 54.840 -0.035 0.000 0.755 37 L CB -0.490 41.551 42.059 -0.030 0.000 0.904 37 L HN 0.267 nan 8.230 nan 0.000 0.435 38 E N 0.332 120.516 120.200 -0.026 0.000 2.028 38 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 38 E C 2.091 178.676 176.600 -0.024 0.000 0.984 38 E CA 1.056 57.441 56.400 -0.024 0.000 0.800 38 E CB -0.129 29.561 29.700 -0.017 0.000 0.758 38 E HN 0.292 nan 8.360 nan 0.000 0.448 39 K N 0.343 120.731 120.400 -0.019 0.000 2.209 39 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 39 K C 2.061 178.647 176.600 -0.023 0.000 1.048 39 K CA 0.717 56.994 56.287 -0.017 0.000 0.940 39 K CB -0.104 32.391 32.500 -0.009 0.000 0.729 39 K HN 0.103 nan 8.250 nan 0.000 0.451 40 L N 0.861 122.064 121.223 -0.033 0.000 2.044 40 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 40 L C 2.096 178.925 176.870 -0.070 0.000 1.075 40 L CA 1.288 56.094 54.840 -0.056 0.000 0.747 40 L CB -0.210 41.788 42.059 -0.102 0.000 0.903 40 L HN 0.091 nan 8.230 nan 0.000 0.435 41 K N 0.013 120.375 120.400 -0.063 0.000 2.280 41 K HA -0.168 4.152 4.320 -0.000 0.000 0.202 41 K C 1.788 178.363 176.600 -0.042 0.000 1.047 41 K CA 0.955 57.208 56.287 -0.057 0.000 0.942 41 K CB -0.011 32.460 32.500 -0.049 0.000 0.739 41 K HN 0.361 nan 8.250 nan 0.000 0.457 42 E N 0.620 120.800 120.200 -0.034 0.000 2.268 42 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 42 E C 0.971 177.555 176.600 -0.027 0.000 0.995 42 E CA 0.761 57.145 56.400 -0.025 0.000 0.836 42 E CB 0.177 29.865 29.700 -0.019 0.000 0.763 42 E HN 0.360 nan 8.360 nan 0.000 0.491 43 Q N 0.104 119.882 119.800 -0.036 0.000 2.722 43 Q HA 0.011 4.351 4.340 -0.000 0.000 0.187 43 Q C 0.727 176.705 176.000 -0.037 0.000 1.110 43 Q CA 0.113 55.893 55.803 -0.039 0.000 0.798 43 Q CB 0.338 29.047 28.738 -0.048 0.000 3.872 43 Q HN 0.069 nan 8.270 nan 0.000 0.411 44 E N -1.327 118.853 120.200 -0.033 0.000 2.569 44 E HA 0.280 4.630 4.350 -0.000 0.000 0.205 44 E C -0.944 175.645 176.600 -0.018 0.000 1.006 44 E CA -0.188 56.200 56.400 -0.019 0.000 0.985 44 E CB 0.233 29.933 29.700 -0.000 0.000 1.060 44 E HN 0.173 nan 8.360 nan 0.000 0.460 45 C N 1.389 120.660 119.300 -0.049 0.000 2.707 45 C HA 0.398 4.858 4.460 -0.000 0.000 0.313 45 C C -0.702 174.230 174.990 -0.095 0.000 1.209 45 C CA -1.252 57.725 59.018 -0.068 0.000 1.635 45 C CB 1.312 28.991 27.740 -0.100 0.000 2.206 45 C HN 0.391 nan 8.230 nan 0.000 0.485 46 D N 1.806 122.161 120.400 -0.076 0.000 2.417 46 D HA 0.232 4.872 4.640 -0.000 0.000 0.250 46 D C -0.463 175.777 176.300 -0.100 0.000 1.166 46 D CA 0.281 54.239 54.000 -0.070 0.000 0.881 46 D CB 0.826 41.600 40.800 -0.043 0.000 1.164 46 D HN 0.234 nan 8.370 nan 0.000 0.467 47 V N 4.022 123.879 119.914 -0.095 0.000 2.313 47 V HA 0.150 4.270 4.120 -0.000 0.000 0.278 47 V C 0.210 176.269 176.094 -0.059 0.000 1.017 47 V CA -0.774 61.465 62.300 -0.103 0.000 0.823 47 V CB 1.050 32.804 31.823 -0.116 0.000 1.010 47 V HN 0.262 nan 8.190 nan 0.000 0.443 48 K N 2.763 123.152 120.400 -0.019 0.000 2.235 48 K HA 0.418 4.738 4.320 -0.000 0.000 0.266 48 K C -0.733 175.888 176.600 0.035 0.000 0.980 48 K CA -0.596 55.677 56.287 -0.024 0.000 0.849 48 K CB 2.165 34.654 32.500 -0.019 0.000 1.098 48 K HN 0.538 nan 8.250 nan 0.000 0.445 49 D N 2.359 122.733 120.400 -0.042 0.000 2.347 49 D HA 0.083 4.723 4.640 -0.000 0.000 0.235 49 D C -0.064 176.215 176.300 -0.035 0.000 1.149 49 D CA -0.317 53.690 54.000 0.012 0.000 0.850 49 D CB 0.449 41.236 40.800 -0.023 0.000 1.061 49 D HN 0.350 nan 8.370 nan 0.000 0.487 50 Y N 2.261 122.537 120.300 -0.040 0.000 2.490 50 Y HA 0.240 4.790 4.550 -0.000 0.000 0.281 50 Y C 1.719 177.590 175.900 -0.048 0.000 1.174 50 Y CA 0.531 58.606 58.100 -0.041 0.000 1.295 50 Y CB -0.063 38.375 38.460 -0.036 0.000 1.062 50 Y HN 0.640 nan 8.280 nan 0.000 0.522 51 G N 0.410 109.252 108.800 0.070 0.000 2.828 51 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.463 51 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.463 51 G C -1.231 173.671 174.900 0.003 0.000 1.394 51 G CA -0.731 44.378 45.100 0.014 0.000 0.862 51 G HN 0.155 nan 8.290 nan 0.000 0.540 52 D N 0.420 120.800 120.400 -0.034 0.000 2.295 52 D HA 0.468 5.108 4.640 -0.000 0.000 0.248 52 D C 1.031 177.225 176.300 -0.177 0.000 1.154 52 D CA -0.234 53.724 54.000 -0.069 0.000 0.857 52 D CB 0.921 41.693 40.800 -0.046 0.000 1.117 52 D HN 0.531 nan 8.370 nan 0.000 0.468 53 L N 5.032 126.074 121.223 -0.301 0.000 2.534 53 L HA 0.155 4.495 4.340 -0.000 0.000 0.271 53 L C -1.737 174.641 176.870 -0.819 0.000 1.178 53 L CA -1.224 53.285 54.840 -0.552 0.000 0.907 53 L CB 0.106 41.751 42.059 -0.691 0.000 1.164 53 L HN 0.182 nan 8.230 nan 0.000 0.482 54 P HA 0.135 nan 4.420 nan 0.000 0.280 54 P C -0.857 176.268 177.300 -0.291 0.000 1.386 54 P CA -0.315 62.595 63.100 -0.317 0.000 0.899 54 P CB 0.196 31.802 31.700 -0.157 0.000 1.098 55 F N 2.490 122.456 119.950 0.026 0.000 2.438 55 F HA 0.371 4.898 4.527 -0.000 0.000 0.356 55 F C 1.487 177.303 175.800 0.028 0.000 1.099 55 F CA -0.636 57.379 58.000 0.024 0.000 1.185 55 F CB 0.251 39.313 39.000 0.104 0.000 1.115 55 F HN 0.340 nan 8.300 nan 0.000 0.526 56 A N 2.243 125.180 122.820 0.196 0.000 2.520 56 A HA 0.130 4.450 4.320 -0.000 0.000 0.235 56 A C -0.075 177.582 177.584 0.122 0.000 1.065 56 A CA -0.227 51.874 52.037 0.106 0.000 0.764 56 A CB -0.049 18.982 19.000 0.052 0.000 1.002 56 A HN 0.671 nan 8.150 nan 0.000 0.502 57 D N 1.284 121.735 120.400 0.085 0.000 2.329 57 D HA 0.381 5.021 4.640 -0.000 0.000 0.232 57 D C -0.487 175.847 176.300 0.057 0.000 1.088 57 D CA -0.345 53.702 54.000 0.079 0.000 0.835 57 D CB 0.497 41.335 40.800 0.062 0.000 1.078 57 D HN 0.206 nan 8.370 nan 0.000 0.495 58 I N 7.218 127.824 120.570 0.060 0.000 2.417 58 I HA 0.173 4.343 4.170 -0.000 0.000 0.283 58 I C -1.403 174.739 176.117 0.042 0.000 1.121 58 I CA -2.070 59.257 61.300 0.045 0.000 1.211 58 I CB 0.376 38.403 38.000 0.044 0.000 1.492 58 I HN 0.282 nan 8.210 nan 0.000 0.522 59 P HA -0.140 nan 4.420 nan 0.000 0.218 59 P C 0.322 177.641 177.300 0.032 0.000 1.148 59 P CA 1.136 64.255 63.100 0.031 0.000 0.822 59 P CB 0.315 32.031 31.700 0.026 0.000 0.784 60 N N 1.621 120.341 118.700 0.033 0.000 2.521 60 N HA 0.123 4.863 4.740 -0.000 0.000 0.236 60 N C -0.594 174.942 175.510 0.044 0.000 1.067 60 N CA 0.229 53.300 53.050 0.036 0.000 0.939 60 N CB 0.245 38.751 38.487 0.033 0.000 1.201 60 N HN 0.058 nan 8.380 nan 0.000 0.511 61 D N 0.692 121.122 120.400 0.051 0.000 3.118 61 D HA 0.091 4.731 4.640 -0.000 0.000 0.259 61 D C -0.724 175.621 176.300 0.075 0.000 1.292 61 D CA -0.200 53.839 54.000 0.065 0.000 0.784 61 D CB 0.299 41.138 40.800 0.064 0.000 1.413 61 D HN 0.031 nan 8.370 nan 0.000 0.583 62 S N 1.502 117.249 115.700 0.078 0.000 2.593 62 S HA 0.425 4.895 4.470 -0.000 0.000 0.269 62 S C -2.133 172.536 174.600 0.115 0.000 1.334 62 S CA -0.733 57.516 58.200 0.081 0.000 1.015 62 S CB 0.696 63.938 63.200 0.071 0.000 0.912 62 S HN 0.341 nan 8.310 nan 0.000 0.541 63 P HA 0.056 nan 4.420 nan 0.000 0.267 63 P C -0.866 176.555 177.300 0.200 0.000 1.201 63 P CA -0.036 63.146 63.100 0.136 0.000 0.775 63 P CB 0.241 31.989 31.700 0.080 0.000 0.854 64 F N 3.289 123.282 119.950 0.071 0.000 2.311 64 F HA 0.238 4.765 4.527 -0.000 0.000 0.371 64 F C 1.032 176.863 175.800 0.053 0.000 1.083 64 F CA -0.035 58.008 58.000 0.072 0.000 1.113 64 F CB -0.270 38.791 39.000 0.102 0.000 1.349 64 F HN 0.515 nan 8.300 nan 0.000 0.470 65 Q N 2.696 122.318 119.800 -0.296 0.000 1.823 65 Q HA -0.381 3.959 4.340 -0.000 0.000 0.353 65 Q C 1.125 177.061 176.000 -0.107 0.000 0.724 65 Q CA 2.252 57.886 55.803 -0.282 0.000 0.937 65 Q CB -1.417 27.040 28.738 -0.468 0.000 2.739 65 Q HN 0.769 nan 8.270 nan 0.000 0.718 66 I N 0.692 121.215 120.570 -0.078 0.000 3.265 66 I HA 0.077 4.247 4.170 -0.000 0.000 0.282 66 I C 0.476 176.626 176.117 0.055 0.000 1.207 66 I CA 0.209 61.505 61.300 -0.007 0.000 1.449 66 I CB 0.708 38.702 38.000 -0.009 0.000 1.121 66 I HN 0.191 nan 8.210 nan 0.000 0.442 67 V N 3.286 123.266 119.914 0.110 0.000 2.694 67 V HA -0.088 4.032 4.120 -0.000 0.000 0.306 67 V C 0.059 176.258 176.094 0.175 0.000 1.054 67 V CA 0.627 63.039 62.300 0.186 0.000 1.161 67 V CB 0.128 32.148 31.823 0.330 0.000 0.916 67 V HN 0.251 nan 8.190 nan 0.000 0.490 68 K N 4.142 124.627 120.400 0.142 0.000 2.207 68 K HA 0.417 4.737 4.320 -0.000 0.000 0.255 68 K C 0.337 177.015 176.600 0.131 0.000 0.941 68 K CA -0.795 55.560 56.287 0.114 0.000 0.825 68 K CB 0.892 33.430 32.500 0.063 0.000 1.119 68 K HN 0.719 nan 8.250 nan 0.000 0.430 69 N N 1.180 119.951 118.700 0.118 0.000 2.707 69 N HA -0.159 4.581 4.740 -0.000 0.000 0.253 69 N C -1.904 173.715 175.510 0.182 0.000 0.998 69 N CA 0.507 53.630 53.050 0.121 0.000 0.751 69 N CB -1.161 37.371 38.487 0.076 0.000 0.920 69 N HN 0.559 nan 8.380 nan 0.000 0.539 70 P HA -0.171 nan 4.420 nan 0.000 0.217 70 P C 1.283 178.686 177.300 0.171 0.000 1.150 70 P CA 1.281 64.598 63.100 0.361 0.000 0.832 70 P CB 0.179 32.103 31.700 0.374 0.000 0.787 71 R N -0.114 120.433 120.500 0.078 0.000 2.075 71 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 71 R C 2.709 178.974 176.300 -0.058 0.000 1.126 71 R CA 1.454 57.536 56.100 -0.029 0.000 0.963 71 R CB -0.797 29.511 30.300 0.014 0.000 0.858 71 R HN 0.190 nan 8.270 nan 0.000 0.435 72 S N 0.475 116.200 115.700 0.040 0.000 2.368 72 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 72 S C 2.116 176.758 174.600 0.071 0.000 1.029 72 S CA 1.098 59.356 58.200 0.097 0.000 0.988 72 S CB -0.066 63.251 63.200 0.195 0.000 0.838 72 S HN 0.058 nan 8.310 nan 0.000 0.462 73 V N 1.619 121.632 119.914 0.165 0.000 2.427 73 V HA -0.087 4.033 4.120 -0.000 0.000 0.248 73 V C 2.585 178.504 176.094 -0.291 0.000 1.051 73 V CA 1.813 64.169 62.300 0.093 0.000 1.048 73 V CB -1.396 30.638 31.823 0.352 0.000 0.666 73 V HN 0.578 nan 8.190 nan 0.000 0.456 74 G N -0.360 108.078 108.800 -0.604 0.000 2.418 74 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 74 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 74 G C 1.615 176.253 174.900 -0.437 0.000 1.158 74 G CA 1.012 45.503 45.100 -1.016 0.000 0.771 74 G HN 0.446 nan 8.290 nan 0.000 0.545 75 K N 0.627 120.796 120.400 -0.386 0.000 2.296 75 K HA 0.333 4.653 4.320 -0.000 0.000 0.200 75 K C 2.552 178.920 176.600 -0.388 0.000 1.048 75 K CA 1.000 57.073 56.287 -0.357 0.000 0.966 75 K CB -0.230 32.143 32.500 -0.212 0.000 0.754 75 K HN 0.181 nan 8.250 nan 0.000 0.466 76 A N -0.010 122.484 122.820 -0.544 0.000 1.897 76 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 76 A C 2.059 179.328 177.584 -0.524 0.000 1.181 76 A CA 1.876 53.413 52.037 -0.833 0.000 0.620 76 A CB -0.715 17.026 19.000 -2.098 0.000 0.821 76 A HN 0.414 nan 8.150 nan 0.000 0.443 77 S N -0.431 115.027 115.700 -0.404 0.000 2.436 77 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 77 S C 1.767 176.150 174.600 -0.361 0.000 1.014 77 S CA 1.046 59.153 58.200 -0.154 0.000 0.950 77 S CB -0.207 63.080 63.200 0.146 0.000 0.784 77 S HN 0.696 nan 8.310 nan 0.000 0.504 78 E N 1.343 121.064 120.200 -0.798 0.000 2.072 78 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 78 E C 2.275 178.477 176.600 -0.663 0.000 0.985 78 E CA 0.879 56.416 56.400 -1.438 0.000 0.801 78 E CB -0.210 28.485 29.700 -1.674 0.000 0.750 78 E HN 0.673 nan 8.360 nan 0.000 0.452 79 Q N 0.070 119.635 119.800 -0.392 0.000 2.079 79 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 79 Q C 2.330 178.267 176.000 -0.105 0.000 0.974 79 Q CA 1.200 56.894 55.803 -0.181 0.000 0.840 79 Q CB -0.040 28.679 28.738 -0.031 0.000 0.898 79 Q HN 0.294 nan 8.270 nan 0.000 0.430 80 L N 0.397 121.585 121.223 -0.060 0.000 2.017 80 L HA -0.087 4.252 4.340 -0.000 0.000 0.208 80 L C 2.119 178.976 176.870 -0.021 0.000 1.073 80 L CA 2.294 57.140 54.840 0.009 0.000 0.745 80 L CB -1.060 41.034 42.059 0.058 0.000 0.894 80 L HN 0.171 nan 8.230 nan 0.000 0.432 81 A N -0.235 122.549 122.820 -0.060 0.000 1.917 81 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 81 A C 2.367 179.940 177.584 -0.018 0.000 1.182 81 A CA 1.832 53.867 52.037 -0.003 0.000 0.633 81 A CB -1.714 17.292 19.000 0.010 0.000 0.819 81 A HN 0.569 nan 8.150 nan 0.000 0.448 82 G N -0.634 108.120 108.800 -0.076 0.000 2.422 82 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 82 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 82 G C 1.568 176.449 174.900 -0.032 0.000 1.146 82 G CA 1.376 46.446 45.100 -0.051 0.000 0.769 82 G HN 0.482 nan 8.290 nan 0.000 0.547 83 K N 0.106 120.481 120.400 -0.041 0.000 2.155 83 K HA 0.140 4.460 4.320 -0.000 0.000 0.203 83 K C 2.463 179.004 176.600 -0.098 0.000 1.052 83 K CA 0.252 56.510 56.287 -0.049 0.000 0.948 83 K CB -0.568 31.907 32.500 -0.042 0.000 0.728 83 K HN 0.237 nan 8.250 nan 0.000 0.448 84 V N 0.695 120.575 119.914 -0.057 0.000 2.548 84 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 84 V C 2.112 178.184 176.094 -0.035 0.000 1.055 84 V CA 1.713 63.978 62.300 -0.058 0.000 1.065 84 V CB -0.546 31.294 31.823 0.030 0.000 0.681 84 V HN 0.285 nan 8.190 nan 0.000 0.462 85 A N 0.290 123.114 122.820 0.007 0.000 1.873 85 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 85 A C 2.195 179.786 177.584 0.012 0.000 1.186 85 A CA 1.939 53.998 52.037 0.037 0.000 0.616 85 A CB -0.475 18.552 19.000 0.045 0.000 0.823 85 A HN 0.537 nan 8.150 nan 0.000 0.442 86 E N 0.545 120.740 120.200 -0.009 0.000 2.058 86 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 86 E C 1.960 178.549 176.600 -0.018 0.000 0.997 86 E CA 2.291 58.697 56.400 0.011 0.000 0.801 86 E CB -0.705 29.019 29.700 0.041 0.000 0.746 86 E HN 0.569 nan 8.360 nan 0.000 0.450 87 V N -0.665 119.139 119.914 -0.184 0.000 2.343 87 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 87 V C 2.117 178.150 176.094 -0.102 0.000 1.051 87 V CA 2.001 64.111 62.300 -0.317 0.000 1.036 87 V CB -0.590 30.846 31.823 -0.644 0.000 0.654 87 V HN 0.068 nan 8.190 nan 0.000 0.451 88 K N 0.650 121.016 120.400 -0.056 0.000 2.217 88 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 88 K C 2.189 178.847 176.600 0.095 0.000 1.051 88 K CA 1.396 57.708 56.287 0.041 0.000 0.952 88 K CB -0.315 32.256 32.500 0.118 0.000 0.736 88 K HN 0.568 nan 8.250 nan 0.000 0.453 89 K N 1.017 121.453 120.400 0.060 0.000 2.362 89 K HA -0.051 4.269 4.320 -0.000 0.000 0.200 89 K C 0.858 177.494 176.600 0.061 0.000 1.046 89 K CA 0.751 57.072 56.287 0.055 0.000 0.952 89 K CB 0.176 32.702 32.500 0.043 0.000 0.753 89 K HN 0.063 nan 8.250 nan 0.000 0.466 90 N N 0.003 118.745 118.700 0.071 0.000 2.270 90 N HA 0.027 4.767 4.740 -0.000 0.000 0.198 90 N C 0.348 175.900 175.510 0.071 0.000 1.117 90 N CA 0.805 53.905 53.050 0.083 0.000 0.845 90 N CB 1.133 39.706 38.487 0.143 0.000 0.980 90 N HN 0.326 nan 8.380 nan 0.000 0.486 91 G N 1.524 110.366 108.800 0.070 0.000 2.221 91 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.265 91 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.265 91 G C -0.061 174.866 174.900 0.044 0.000 1.041 91 G CA 0.077 45.217 45.100 0.067 0.000 0.807 91 G HN 0.329 nan 8.290 nan 0.000 0.502 92 R N -0.738 119.778 120.500 0.027 0.000 2.711 92 R HA 0.560 4.900 4.340 -0.000 0.000 0.284 92 R C 0.341 176.618 176.300 -0.037 0.000 0.968 92 R CA -1.248 54.854 56.100 0.004 0.000 0.924 92 R CB 1.301 31.617 30.300 0.028 0.000 1.162 92 R HN 0.099 nan 8.270 nan 0.000 0.465 93 I N 2.425 122.983 120.570 -0.020 0.000 2.533 93 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 93 I C 0.851 176.943 176.117 -0.041 0.000 1.109 93 I CA 0.154 61.450 61.300 -0.007 0.000 1.412 93 I CB 0.393 38.494 38.000 0.168 0.000 1.396 93 I HN 0.638 nan 8.210 nan 0.000 0.543 94 S N 7.589 123.225 115.700 -0.106 0.000 2.505 94 S HA 0.426 4.896 4.470 -0.000 0.000 0.276 94 S C -0.262 174.325 174.600 -0.022 0.000 1.274 94 S CA -0.753 57.379 58.200 -0.113 0.000 1.053 94 S CB 1.399 64.509 63.200 -0.149 0.000 0.919 94 S HN 0.571 nan 8.310 nan 0.000 0.490 95 L N 4.479 125.701 121.223 -0.001 0.000 2.353 95 L HA 0.458 4.798 4.340 -0.000 0.000 0.270 95 L C -1.337 175.555 176.870 0.037 0.000 1.003 95 L CA -0.716 54.161 54.840 0.062 0.000 0.862 95 L CB 1.333 43.461 42.059 0.115 0.000 1.221 95 L HN 0.601 nan 8.230 nan 0.000 0.430 96 V N 6.213 126.153 119.914 0.044 0.000 2.333 96 V HA 0.289 4.409 4.120 -0.000 0.000 0.274 96 V C 0.379 176.512 176.094 0.065 0.000 1.028 96 V CA -0.421 61.917 62.300 0.062 0.000 0.851 96 V CB 1.443 33.322 31.823 0.094 0.000 1.000 96 V HN 0.551 nan 8.190 nan 0.000 0.456 97 L N 5.666 126.929 121.223 0.067 0.000 2.283 97 L HA 0.607 4.947 4.340 -0.000 0.000 0.287 97 L C 0.968 177.896 176.870 0.097 0.000 1.073 97 L CA 0.108 54.985 54.840 0.063 0.000 0.822 97 L CB 0.583 42.675 42.059 0.054 0.000 1.186 97 L HN 0.718 nan 8.230 nan 0.000 0.436 98 G N 1.708 110.566 108.800 0.098 0.000 2.795 98 G HA2 0.671 4.631 3.960 -0.000 0.000 0.267 98 G HA3 0.671 4.631 3.960 -0.000 0.000 0.267 98 G C 0.168 175.153 174.900 0.142 0.000 1.362 98 G CA 0.096 45.282 45.100 0.144 0.000 1.048 98 G HN 0.619 nan 8.290 nan 0.000 0.547 99 G N -0.826 108.082 108.800 0.179 0.000 3.345 99 G HA2 0.423 4.383 3.960 -0.000 0.000 0.202 99 G HA3 0.423 4.383 3.960 -0.000 0.000 0.202 99 G C -0.220 174.767 174.900 0.146 0.000 1.740 99 G CA 0.471 45.657 45.100 0.144 0.000 0.806 99 G HN 0.823 nan 8.290 nan 0.000 0.718 100 D N -2.218 118.279 120.400 0.162 0.000 2.358 100 D HA 0.132 4.772 4.640 -0.000 0.000 0.244 100 D C 0.726 177.219 176.300 0.322 0.000 1.163 100 D CA -0.361 53.775 54.000 0.227 0.000 0.945 100 D CB 0.820 41.719 40.800 0.165 0.000 1.152 100 D HN 0.481 nan 8.370 nan 0.000 0.451 101 H N -0.859 118.366 119.070 0.260 0.000 2.567 101 H HA -0.071 4.485 4.556 -0.000 0.000 0.276 101 H C 1.543 177.038 175.328 0.279 0.000 1.016 101 H CA 0.427 56.611 56.048 0.227 0.000 1.186 101 H CB 0.401 30.283 29.762 0.201 0.000 1.351 101 H HN 0.513 nan 8.280 nan 0.000 0.605 102 S N -0.021 115.923 115.700 0.407 0.000 2.423 102 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 102 S C 1.936 176.691 174.600 0.258 0.000 1.014 102 S CA 0.543 58.929 58.200 0.309 0.000 0.965 102 S CB -0.428 62.961 63.200 0.315 0.000 0.785 102 S HN 0.424 nan 8.310 nan 0.000 0.495 103 L N 1.241 122.622 121.223 0.264 0.000 2.349 103 L HA -0.028 4.312 4.340 -0.000 0.000 0.220 103 L C 3.013 180.019 176.870 0.227 0.000 1.130 103 L CA 0.793 55.738 54.840 0.175 0.000 0.791 103 L CB -0.805 41.359 42.059 0.175 0.000 0.918 103 L HN 0.474 nan 8.230 nan 0.000 0.444 104 A N 0.669 123.670 122.820 0.303 0.000 1.940 104 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 104 A C 2.214 179.956 177.584 0.265 0.000 1.176 104 A CA 1.554 53.781 52.037 0.317 0.000 0.631 104 A CB -0.601 18.606 19.000 0.345 0.000 0.814 104 A HN 0.397 nan 8.150 nan 0.000 0.446 105 I N -0.425 120.292 120.570 0.246 0.000 2.151 105 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 105 I C 2.598 178.900 176.117 0.307 0.000 1.080 105 I CA 1.498 62.939 61.300 0.235 0.000 1.339 105 I CB -0.668 37.460 38.000 0.214 0.000 1.039 105 I HN 0.409 nan 8.210 nan 0.000 0.409 106 G N -0.996 107.991 108.800 0.313 0.000 2.494 106 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 106 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 106 G C 1.713 176.737 174.900 0.206 0.000 1.140 106 G CA 0.743 46.024 45.100 0.301 0.000 0.801 106 G HN 0.350 nan 8.290 nan 0.000 0.536 107 S N 0.201 116.021 115.700 0.199 0.000 2.357 107 S HA 0.024 4.494 4.470 -0.000 0.000 0.221 107 S C 2.287 176.993 174.600 0.177 0.000 1.031 107 S CA 0.637 58.965 58.200 0.214 0.000 0.982 107 S CB -0.215 63.156 63.200 0.285 0.000 0.853 107 S HN 0.327 nan 8.310 nan 0.000 0.458 108 I N 0.904 121.501 120.570 0.045 0.000 2.928 108 I HA -0.030 4.140 4.170 -0.000 0.000 0.266 108 I C 2.302 178.436 176.117 0.029 0.000 1.234 108 I CA 0.404 61.607 61.300 -0.161 0.000 1.483 108 I CB -0.206 37.677 38.000 -0.195 0.000 1.097 108 I HN 0.254 nan 8.210 nan 0.000 0.455 109 S N 0.917 116.701 115.700 0.140 0.000 2.348 109 S HA -0.037 4.433 4.470 -0.000 0.000 0.219 109 S C 2.175 176.893 174.600 0.197 0.000 1.033 109 S CA 1.325 59.640 58.200 0.192 0.000 0.974 109 S CB -0.521 62.889 63.200 0.349 0.000 0.868 109 S HN 0.574 nan 8.310 nan 0.000 0.459 110 G N 0.280 109.198 108.800 0.197 0.000 2.432 110 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 110 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 110 G C 1.127 176.153 174.900 0.211 0.000 1.135 110 G CA 1.034 46.232 45.100 0.163 0.000 0.767 110 G HN 0.660 nan 8.290 nan 0.000 0.550 111 H N 0.431 119.572 119.070 0.118 0.000 2.326 111 H HA 0.068 4.624 4.556 -0.000 0.000 0.301 111 H C 2.824 178.256 175.328 0.173 0.000 1.081 111 H CA 0.936 57.078 56.048 0.157 0.000 1.334 111 H CB 0.087 29.949 29.762 0.166 0.000 1.385 111 H HN 0.333 nan 8.280 nan 0.000 0.504 112 A N 1.109 124.049 122.820 0.200 0.000 2.019 112 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 112 A C 2.357 180.009 177.584 0.114 0.000 1.164 112 A CA 1.297 53.390 52.037 0.094 0.000 0.644 112 A CB -0.446 18.576 19.000 0.036 0.000 0.805 112 A HN 0.469 nan 8.150 nan 0.000 0.449 113 R N -0.719 119.860 120.500 0.132 0.000 2.091 113 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 113 R C 1.914 178.249 176.300 0.060 0.000 1.136 113 R CA 1.728 57.884 56.100 0.092 0.000 0.959 113 R CB -0.441 29.917 30.300 0.097 0.000 0.856 113 R HN 0.456 nan 8.270 nan 0.000 0.437 114 V N -0.799 119.174 119.914 0.098 0.000 2.599 114 V HA -0.084 4.036 4.120 -0.000 0.000 0.245 114 V C 0.133 176.053 176.094 -0.290 0.000 1.046 114 V CA 1.217 63.486 62.300 -0.053 0.000 1.065 114 V CB -0.319 31.539 31.823 0.059 0.000 0.703 114 V HN 0.314 nan 8.190 nan 0.000 0.464 115 H N 0.502 119.650 119.070 0.130 0.000 2.423 115 H HA 0.290 4.846 4.556 -0.000 0.000 0.237 115 H C -2.035 173.296 175.328 0.006 0.000 1.391 115 H CA -1.879 54.217 56.048 0.080 0.000 1.453 115 H CB 0.618 30.460 29.762 0.133 0.000 1.484 115 H HN 0.140 nan 8.280 nan 0.000 0.505 116 P HA -0.135 nan 4.420 nan 0.000 0.231 116 P C 0.317 177.624 177.300 0.012 0.000 1.158 116 P CA 0.969 64.085 63.100 0.027 0.000 0.763 116 P CB 0.483 32.192 31.700 0.015 0.000 0.805 117 D N -0.446 119.971 120.400 0.029 0.000 2.368 117 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 117 D C 0.854 177.153 176.300 -0.001 0.000 1.112 117 D CA -0.363 53.645 54.000 0.013 0.000 0.834 117 D CB -0.649 40.166 40.800 0.026 0.000 0.953 117 D HN 0.126 nan 8.370 nan 0.000 0.505 118 L N -0.408 120.798 121.223 -0.029 0.000 2.467 118 L HA 0.602 4.942 4.340 -0.000 0.000 0.270 118 L C 0.401 177.242 176.870 -0.049 0.000 1.205 118 L CA -0.272 54.520 54.840 -0.081 0.000 0.828 118 L CB 0.526 42.416 42.059 -0.281 0.000 1.101 118 L HN -0.066 nan 8.230 nan 0.000 0.479 119 G N 1.651 110.441 108.800 -0.017 0.000 2.420 119 G HA2 0.655 4.615 3.960 -0.000 0.000 0.331 119 G HA3 0.655 4.615 3.960 -0.000 0.000 0.331 119 G C -1.286 173.656 174.900 0.070 0.000 1.168 119 G CA -0.704 44.409 45.100 0.022 0.000 0.936 119 G HN 0.662 nan 8.290 nan 0.000 0.479 120 V N 2.207 122.177 119.914 0.093 0.000 2.495 120 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 120 V C -0.237 175.953 176.094 0.160 0.000 1.031 120 V CA -0.606 61.792 62.300 0.164 0.000 0.871 120 V CB 1.649 33.572 31.823 0.166 0.000 0.988 120 V HN 0.617 nan 8.190 nan 0.000 0.432 121 I N 4.180 124.862 120.570 0.186 0.000 2.355 121 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 121 I C -0.827 175.419 176.117 0.216 0.000 0.999 121 I CA -0.246 61.152 61.300 0.162 0.000 1.163 121 I CB 1.352 39.419 38.000 0.112 0.000 1.316 121 I HN 0.657 nan 8.210 nan 0.000 0.454 122 W N 8.274 129.561 121.300 -0.021 0.000 2.282 122 W HA 0.451 5.111 4.660 -0.000 0.000 0.322 122 W C -1.376 175.190 176.519 0.079 0.000 1.011 122 W CA -0.551 56.808 57.345 0.024 0.000 1.392 122 W CB 1.431 30.810 29.460 -0.135 0.000 1.215 122 W HN 0.103 nan 8.180 nan 0.000 0.394 123 V N 7.052 126.932 119.914 -0.057 0.000 2.408 123 V HA 0.259 4.379 4.120 -0.000 0.000 0.267 123 V C 0.019 175.985 176.094 -0.214 0.000 1.047 123 V CA 0.389 62.554 62.300 -0.225 0.000 0.937 123 V CB 0.950 32.326 31.823 -0.746 0.000 0.999 123 V HN 0.449 nan 8.190 nan 0.000 0.472 124 D N 3.108 123.530 120.400 0.036 0.000 2.728 124 D HA 0.417 5.057 4.640 -0.000 0.000 0.249 124 D C 0.261 176.593 176.300 0.053 0.000 1.225 124 D CA 0.007 54.070 54.000 0.104 0.000 0.748 124 D CB 2.374 43.432 40.800 0.431 0.000 1.326 124 D HN 0.397 nan 8.370 nan 0.000 0.426 125 A N 1.035 123.798 122.820 -0.096 0.000 2.178 125 A HA 0.184 4.504 4.320 -0.000 0.000 0.211 125 A C 0.191 177.488 177.584 -0.477 0.000 1.157 125 A CA 0.889 52.742 52.037 -0.306 0.000 0.780 125 A CB -0.234 18.500 19.000 -0.442 0.000 0.828 125 A HN 0.511 nan 8.150 nan 0.000 0.476 126 H N -2.521 116.604 119.070 0.092 0.000 2.731 126 H HA 0.422 4.978 4.556 -0.000 0.000 0.368 126 H C 1.046 176.392 175.328 0.030 0.000 1.168 126 H CA 0.031 56.101 56.048 0.037 0.000 1.181 126 H CB 1.448 31.238 29.762 0.047 0.000 1.743 126 H HN 0.104 nan 8.280 nan 0.000 0.547 127 T N -2.645 111.866 114.554 -0.072 0.000 3.065 127 T HA -0.005 4.345 4.350 -0.000 0.000 0.252 127 T C 0.138 174.718 174.700 -0.201 0.000 1.099 127 T CA 0.105 61.924 62.100 -0.468 0.000 1.063 127 T CB -0.178 68.234 68.868 -0.760 0.000 0.948 127 T HN 0.654 nan 8.240 nan 0.000 0.506 128 D N 0.591 120.993 120.400 0.003 0.000 2.702 128 D HA -0.162 4.478 4.640 -0.000 0.000 0.233 128 D C 0.175 176.427 176.300 -0.080 0.000 1.164 128 D CA 0.356 54.368 54.000 0.020 0.000 0.638 128 D CB -1.464 39.451 40.800 0.193 0.000 1.041 128 D HN 0.571 nan 8.370 nan 0.000 0.422 129 I N -0.842 119.669 120.570 -0.099 0.000 3.936 129 I HA 0.003 4.173 4.170 -0.000 0.000 0.330 129 I C 0.327 176.413 176.117 -0.052 0.000 1.509 129 I CA -0.309 60.935 61.300 -0.092 0.000 1.126 129 I CB 0.134 38.065 38.000 -0.114 0.000 1.115 129 I HN -0.122 nan 8.210 nan 0.000 0.424 130 N N 1.927 120.615 118.700 -0.020 0.000 2.479 130 N HA 0.097 4.837 4.740 -0.000 0.000 0.257 130 N C 0.142 175.651 175.510 -0.001 0.000 1.232 130 N CA 0.493 53.540 53.050 -0.005 0.000 0.920 130 N CB 1.054 39.550 38.487 0.016 0.000 1.105 130 N HN 0.257 nan 8.380 nan 0.000 0.444 131 T N -1.555 112.981 114.554 -0.030 0.000 2.936 131 T HA 0.402 4.752 4.350 -0.000 0.000 0.282 131 T C -1.965 172.720 174.700 -0.025 0.000 1.003 131 T CA -1.785 60.266 62.100 -0.083 0.000 1.005 131 T CB 1.864 70.660 68.868 -0.119 0.000 1.097 131 T HN 0.124 nan 8.240 nan 0.000 0.532 132 P HA 0.081 nan 4.420 nan 0.000 0.221 132 P C 1.128 178.440 177.300 0.021 0.000 1.145 132 P CA 0.803 63.944 63.100 0.067 0.000 0.795 132 P CB -0.046 31.743 31.700 0.148 0.000 0.775 133 L N -2.097 119.114 121.223 -0.021 0.000 2.513 133 L HA 0.082 4.422 4.340 -0.000 0.000 0.222 133 L C 1.969 178.817 176.870 -0.037 0.000 1.096 133 L CA 1.261 56.079 54.840 -0.037 0.000 0.857 133 L CB -0.804 41.227 42.059 -0.047 0.000 1.026 133 L HN 0.085 nan 8.230 nan 0.000 0.469 134 T N -5.765 108.772 114.554 -0.029 0.000 2.990 134 T HA -0.011 4.339 4.350 -0.000 0.000 0.249 134 T C 1.080 175.774 174.700 -0.011 0.000 1.039 134 T CA 0.005 62.090 62.100 -0.026 0.000 1.036 134 T CB -0.100 68.755 68.868 -0.022 0.000 0.994 134 T HN 0.027 nan 8.240 nan 0.000 0.489 135 T N 3.016 117.573 114.554 0.005 0.000 2.853 135 T HA 0.243 4.593 4.350 -0.000 0.000 0.298 135 T C 1.414 176.122 174.700 0.014 0.000 0.978 135 T CA 0.687 62.800 62.100 0.021 0.000 1.152 135 T CB 0.752 69.651 68.868 0.052 0.000 0.914 135 T HN 0.533 nan 8.240 nan 0.000 0.539 136 T N 0.754 115.315 114.554 0.011 0.000 3.022 136 T HA 0.070 4.420 4.350 -0.000 0.000 0.250 136 T C 2.005 176.714 174.700 0.016 0.000 1.060 136 T CA 0.541 62.645 62.100 0.006 0.000 1.013 136 T CB -0.021 68.847 68.868 -0.001 0.000 0.982 136 T HN 0.583 nan 8.240 nan 0.000 0.508 137 S N 0.599 116.317 115.700 0.029 0.000 2.456 137 S HA 0.445 4.915 4.470 -0.000 0.000 0.224 137 S C 2.199 176.826 174.600 0.046 0.000 1.035 137 S CA 0.706 58.929 58.200 0.038 0.000 0.940 137 S CB -0.624 62.608 63.200 0.053 0.000 0.799 137 S HN 1.143 nan 8.310 nan 0.000 0.508 138 G N 1.921 110.756 108.800 0.059 0.000 2.234 138 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 138 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 138 G C -0.173 174.781 174.900 0.090 0.000 0.987 138 G CA 0.098 45.242 45.100 0.073 0.000 0.625 138 G HN 0.558 nan 8.290 nan 0.000 0.532 139 N N 1.020 119.774 118.700 0.089 0.000 2.431 139 N HA 0.314 5.054 4.740 -0.000 0.000 0.265 139 N C 1.574 177.195 175.510 0.184 0.000 1.184 139 N CA -0.013 53.090 53.050 0.089 0.000 0.943 139 N CB 1.057 39.580 38.487 0.059 0.000 1.080 139 N HN 0.285 nan 8.380 nan 0.000 0.477 140 L N 1.657 122.975 121.223 0.157 0.000 2.456 140 L HA -0.143 4.197 4.340 -0.000 0.000 0.224 140 L C 1.925 178.957 176.870 0.269 0.000 1.148 140 L CA 0.804 55.754 54.840 0.184 0.000 0.825 140 L CB -0.502 41.652 42.059 0.158 0.000 0.937 140 L HN 0.708 nan 8.230 nan 0.000 0.450 141 H N -2.489 116.658 119.070 0.129 0.000 2.559 141 H HA 0.062 4.618 4.556 -0.000 0.000 0.273 141 H C 1.623 177.052 175.328 0.169 0.000 1.000 141 H CA 0.397 56.550 56.048 0.175 0.000 1.195 141 H CB 0.032 29.902 29.762 0.180 0.000 1.368 141 H HN 0.197 nan 8.280 nan 0.000 0.592 142 G N 0.179 109.115 108.800 0.227 0.000 3.605 142 G HA2 0.118 4.078 3.960 -0.000 0.000 0.277 142 G HA3 0.118 4.078 3.960 -0.000 0.000 0.277 142 G C 0.550 175.505 174.900 0.092 0.000 1.093 142 G CA -0.298 44.833 45.100 0.052 0.000 0.821 142 G HN 0.462 nan 8.290 nan 0.000 0.532 143 Q N -0.416 119.469 119.800 0.140 0.000 2.089 143 Q HA 0.078 4.418 4.340 -0.000 0.000 0.227 143 Q C -1.079 175.043 176.000 0.203 0.000 0.774 143 Q CA -0.467 55.432 55.803 0.161 0.000 0.960 143 Q CB 0.970 29.852 28.738 0.241 0.000 1.179 143 Q HN 0.242 nan 8.270 nan 0.000 0.460 144 P HA -0.214 nan 4.420 nan 0.000 0.218 144 P C 1.337 178.703 177.300 0.110 0.000 1.154 144 P CA 1.359 64.549 63.100 0.150 0.000 0.872 144 P CB 0.074 31.903 31.700 0.216 0.000 0.790 145 V N 1.107 120.978 119.914 -0.072 0.000 2.490 145 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 145 V C 2.966 179.016 176.094 -0.074 0.000 1.061 145 V CA 2.313 64.494 62.300 -0.198 0.000 1.064 145 V CB -1.720 29.858 31.823 -0.407 0.000 0.670 145 V HN 0.325 nan 8.190 nan 0.000 0.461 146 S N -0.248 115.443 115.700 -0.015 0.000 2.428 146 S HA -0.093 4.377 4.470 -0.000 0.000 0.230 146 S C 1.756 176.268 174.600 -0.146 0.000 1.014 146 S CA 1.102 59.248 58.200 -0.090 0.000 0.957 146 S CB -0.630 62.487 63.200 -0.139 0.000 0.784 146 S HN 0.474 nan 8.310 nan 0.000 0.499 147 F N 1.337 121.209 119.950 -0.130 0.000 2.558 147 F HA 0.392 4.919 4.527 -0.000 0.000 0.298 147 F C 1.788 177.513 175.800 -0.125 0.000 1.119 147 F CA 0.364 58.274 58.000 -0.151 0.000 1.451 147 F CB -0.203 38.691 39.000 -0.176 0.000 1.091 147 F HN 0.182 nan 8.300 nan 0.000 0.563 148 L N -0.894 120.367 121.223 0.063 0.000 2.513 148 L HA 0.129 4.469 4.340 -0.000 0.000 0.222 148 L C 0.388 177.238 176.870 -0.034 0.000 1.096 148 L CA 0.104 54.950 54.840 0.010 0.000 0.857 148 L CB -0.016 42.053 42.059 0.015 0.000 1.026 148 L HN -0.095 nan 8.230 nan 0.000 0.469 149 L N 0.777 121.966 121.223 -0.056 0.000 2.281 149 L HA 0.129 4.469 4.340 -0.000 0.000 0.285 149 L C 1.173 178.003 176.870 -0.066 0.000 1.074 149 L CA -0.110 54.691 54.840 -0.064 0.000 0.817 149 L CB 1.272 43.286 42.059 -0.074 0.000 1.168 149 L HN 0.086 nan 8.230 nan 0.000 0.434 150 K N 1.942 122.310 120.400 -0.053 0.000 2.103 150 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 150 K C 1.418 177.986 176.600 -0.054 0.000 1.048 150 K CA 1.513 57.770 56.287 -0.050 0.000 0.930 150 K CB 0.103 32.580 32.500 -0.038 0.000 0.716 150 K HN 0.561 nan 8.250 nan 0.000 0.444 151 E N 0.429 120.597 120.200 -0.053 0.000 2.204 151 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 151 E C 1.092 177.655 176.600 -0.062 0.000 0.989 151 E CA 0.653 57.022 56.400 -0.052 0.000 0.824 151 E CB 0.090 29.760 29.700 -0.050 0.000 0.756 151 E HN 0.035 nan 8.360 nan 0.000 0.477 152 L N 0.619 121.795 121.223 -0.078 0.000 2.592 152 L HA 0.117 4.457 4.340 -0.000 0.000 0.227 152 L C 0.537 177.340 176.870 -0.113 0.000 1.127 152 L CA 0.397 55.180 54.840 -0.095 0.000 0.884 152 L CB -0.365 41.624 42.059 -0.117 0.000 1.065 152 L HN -0.086 nan 8.230 nan 0.000 0.457 153 K N -0.092 120.250 120.400 -0.096 0.000 2.412 153 K HA 0.344 4.663 4.320 -0.000 0.000 0.284 153 K C 1.081 177.633 176.600 -0.079 0.000 1.046 153 K CA 0.928 57.158 56.287 -0.096 0.000 0.999 153 K CB 0.135 32.591 32.500 -0.073 0.000 0.941 153 K HN 0.274 nan 8.250 nan 0.000 0.474 154 G N 4.032 112.781 108.800 -0.084 0.000 2.253 154 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.209 154 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.209 154 G C 0.622 175.482 174.900 -0.066 0.000 0.997 154 G CA -0.126 44.937 45.100 -0.062 0.000 0.640 154 G HN 0.613 nan 8.290 nan 0.000 0.496 155 K N -0.432 119.916 120.400 -0.088 0.000 2.360 155 K HA 0.405 4.725 4.320 -0.000 0.000 0.196 155 K C 0.443 176.966 176.600 -0.127 0.000 1.049 155 K CA -0.098 56.137 56.287 -0.086 0.000 1.049 155 K CB 0.960 33.414 32.500 -0.076 0.000 0.881 155 K HN 0.391 nan 8.250 nan 0.000 0.542 156 I N 4.873 125.333 120.570 -0.183 0.000 2.325 156 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 156 I C -1.947 174.061 176.117 -0.182 0.000 1.019 156 I CA -2.410 58.718 61.300 -0.288 0.000 1.302 156 I CB 0.899 38.608 38.000 -0.484 0.000 1.401 156 I HN -0.001 nan 8.210 nan 0.000 0.485 157 P HA 0.119 nan 4.420 nan 0.000 0.274 157 P C -0.741 176.563 177.300 0.005 0.000 1.246 157 P CA -0.449 62.676 63.100 0.042 0.000 0.795 157 P CB 0.651 32.483 31.700 0.220 0.000 1.006 158 D N 0.358 120.781 120.400 0.039 0.000 2.541 158 D HA 0.134 4.774 4.640 -0.000 0.000 0.231 158 D C -0.258 175.857 176.300 -0.309 0.000 1.163 158 D CA 0.174 54.143 54.000 -0.051 0.000 1.077 158 D CB -0.786 40.017 40.800 0.005 0.000 1.110 158 D HN -0.016 nan 8.370 nan 0.000 0.499 159 V N 3.674 123.366 119.914 -0.370 0.000 2.508 159 V HA 0.169 4.289 4.120 -0.000 0.000 0.281 159 V C -1.810 174.175 176.094 -0.182 0.000 1.041 159 V CA -1.616 60.254 62.300 -0.716 0.000 1.016 159 V CB 0.880 32.556 31.823 -0.245 0.000 0.984 159 V HN 0.307 nan 8.190 nan 0.000 0.478 160 P HA 0.217 nan 4.420 nan 0.000 0.263 160 P C 0.940 178.281 177.300 0.068 0.000 1.195 160 P CA 1.398 64.473 63.100 -0.042 0.000 0.762 160 P CB 0.530 32.207 31.700 -0.038 0.000 0.799 161 G N 1.752 110.557 108.800 0.008 0.000 2.179 161 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 161 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 161 G C 0.325 175.045 174.900 -0.300 0.000 0.990 161 G CA -0.390 44.606 45.100 -0.174 0.000 0.646 161 G HN 0.451 nan 8.290 nan 0.000 0.517 162 F N 1.457 121.457 119.950 0.085 0.000 2.724 162 F HA 0.274 4.801 4.527 -0.000 0.000 0.310 162 F C 2.129 177.787 175.800 -0.236 0.000 1.107 162 F CA 0.618 58.560 58.000 -0.096 0.000 1.218 162 F CB 0.622 39.585 39.000 -0.062 0.000 1.042 162 F HN 0.220 nan 8.300 nan 0.000 0.540 163 S N 0.825 116.575 115.700 0.084 0.000 2.442 163 S HA -0.202 4.268 4.470 -0.000 0.000 0.236 163 S C 1.832 176.447 174.600 0.024 0.000 1.007 163 S CA 1.063 59.291 58.200 0.047 0.000 0.965 163 S CB -0.879 62.370 63.200 0.082 0.000 0.773 163 S HN 0.678 nan 8.310 nan 0.000 0.504 164 W N 2.084 123.410 121.300 0.042 0.000 2.595 164 W HA 0.292 4.952 4.660 -0.000 0.000 0.257 164 W C -0.211 176.345 176.519 0.062 0.000 1.267 164 W CA -0.339 57.025 57.345 0.031 0.000 1.300 164 W CB -1.122 28.335 29.460 -0.005 0.000 1.120 164 W HN -0.002 nan 8.180 nan 0.000 0.618 165 V N 3.049 122.417 119.914 -0.909 0.000 2.715 165 V HA 0.223 4.343 4.120 -0.000 0.000 0.299 165 V C 0.227 176.154 176.094 -0.278 0.000 1.054 165 V CA 0.642 62.465 62.300 -0.795 0.000 1.077 165 V CB 0.942 32.350 31.823 -0.693 0.000 0.972 165 V HN -0.014 nan 8.190 nan 0.000 0.484 166 T N 5.883 120.330 114.554 -0.178 0.000 3.031 166 T HA 0.369 4.719 4.350 -0.000 0.000 0.305 166 T C -2.669 171.996 174.700 -0.059 0.000 0.985 166 T CA -0.923 61.131 62.100 -0.078 0.000 1.008 166 T CB 1.726 70.580 68.868 -0.022 0.000 1.005 166 T HN 0.458 nan 8.240 nan 0.000 0.444 167 P HA 0.074 nan 4.420 nan 0.000 0.261 167 P C 0.774 178.058 177.300 -0.027 0.000 1.183 167 P CA -0.192 62.882 63.100 -0.043 0.000 0.761 167 P CB 0.124 31.791 31.700 -0.055 0.000 0.785 168 C N 3.126 122.415 119.300 -0.018 0.000 3.065 168 C HA 0.442 4.901 4.460 -0.000 0.000 0.285 168 C C 0.884 175.862 174.990 -0.021 0.000 1.257 168 C CA -0.446 58.565 59.018 -0.012 0.000 1.691 168 C CB -1.374 26.368 27.740 0.003 0.000 2.089 168 C HN 0.557 nan 8.230 nan 0.000 0.630 169 I N -0.420 120.133 120.570 -0.028 0.000 2.846 169 I HA 0.777 4.947 4.170 -0.000 0.000 0.307 169 I C -0.483 175.615 176.117 -0.032 0.000 1.053 169 I CA -0.386 60.895 61.300 -0.031 0.000 1.050 169 I CB 2.120 40.098 38.000 -0.036 0.000 1.239 169 I HN -0.056 nan 8.210 nan 0.000 0.439 170 S N 1.873 117.558 115.700 -0.024 0.000 2.747 170 S HA 0.614 5.084 4.470 -0.000 0.000 0.300 170 S C 1.085 175.681 174.600 -0.006 0.000 1.121 170 S CA -0.182 58.006 58.200 -0.020 0.000 0.995 170 S CB 1.705 64.895 63.200 -0.016 0.000 1.113 170 S HN 0.874 nan 8.310 nan 0.000 0.547 171 A N 1.166 123.987 122.820 0.003 0.000 1.978 171 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 171 A C 1.672 179.316 177.584 0.100 0.000 1.170 171 A CA 1.637 53.691 52.037 0.030 0.000 0.636 171 A CB -0.696 18.317 19.000 0.021 0.000 0.810 171 A HN 0.799 nan 8.150 nan 0.000 0.448 172 K N -0.972 119.479 120.400 0.085 0.000 2.589 172 K HA 0.091 4.411 4.320 -0.000 0.000 0.204 172 K C -0.724 175.894 176.600 0.030 0.000 1.029 172 K CA 0.674 57.024 56.287 0.105 0.000 1.177 172 K CB 0.126 32.623 32.500 -0.006 0.000 0.902 172 K HN 0.208 nan 8.250 nan 0.000 0.501 173 D N 0.822 121.259 120.400 0.062 0.000 2.527 173 D HA 0.204 4.844 4.640 -0.000 0.000 0.224 173 D C -0.340 175.998 176.300 0.063 0.000 1.217 173 D CA -0.099 53.920 54.000 0.031 0.000 0.819 173 D CB 0.768 41.564 40.800 -0.006 0.000 1.061 173 D HN 0.327 nan 8.370 nan 0.000 0.515 174 I N 0.564 121.194 120.570 0.100 0.000 2.769 174 I HA 0.403 4.573 4.170 -0.000 0.000 0.298 174 I C -1.762 174.385 176.117 0.050 0.000 1.128 174 I CA -0.820 60.493 61.300 0.022 0.000 1.031 174 I CB 2.444 40.355 38.000 -0.148 0.000 1.235 174 I HN -0.402 nan 8.210 nan 0.000 0.423 175 V N 6.540 126.466 119.914 0.020 0.000 2.686 175 V HA 0.429 4.549 4.120 -0.000 0.000 0.306 175 V C -1.328 174.813 176.094 0.079 0.000 1.065 175 V CA -0.566 61.783 62.300 0.082 0.000 0.894 175 V CB 1.886 33.833 31.823 0.207 0.000 1.004 175 V HN 0.540 nan 8.190 nan 0.000 0.424 176 Y N 4.269 124.707 120.300 0.230 0.000 2.361 176 Y HA 0.763 5.313 4.550 0.000 0.000 0.332 176 Y C -0.169 175.909 175.900 0.297 0.000 1.101 176 Y CA -0.724 57.536 58.100 0.265 0.000 1.137 176 Y CB 1.771 40.348 38.460 0.196 0.000 1.207 176 Y HN 0.441 nan 8.280 nan 0.000 0.463 177 I N 1.360 122.178 120.570 0.414 0.000 2.534 177 I HA 0.563 4.733 4.170 -0.000 0.000 0.288 177 I C 0.493 176.720 176.117 0.183 0.000 1.077 177 I CA -0.447 61.019 61.300 0.276 0.000 1.051 177 I CB 2.044 40.132 38.000 0.146 0.000 1.234 177 I HN 0.721 nan 8.210 nan 0.000 0.425 178 G N 4.738 113.631 108.800 0.156 0.000 2.179 178 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 178 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 178 G C 0.184 175.116 174.900 0.055 0.000 0.990 178 G CA -0.565 44.584 45.100 0.082 0.000 0.646 178 G HN 0.501 nan 8.290 nan 0.000 0.517 179 L N 0.634 121.903 121.223 0.078 0.000 2.540 179 L HA 0.335 4.675 4.340 -0.000 0.000 0.276 179 L C 1.697 178.551 176.870 -0.027 0.000 1.212 179 L CA 1.214 56.048 54.840 -0.010 0.000 0.893 179 L CB 0.383 42.409 42.059 -0.055 0.000 1.138 179 L HN 0.538 nan 8.230 nan 0.000 0.491 180 R N 0.640 121.089 120.500 -0.085 0.000 2.433 180 R HA 0.156 4.496 4.340 -0.000 0.000 0.322 180 R C -0.758 175.499 176.300 -0.073 0.000 0.808 180 R CA -0.310 55.752 56.100 -0.063 0.000 1.046 180 R CB 0.394 30.669 30.300 -0.042 0.000 1.740 180 R HN 0.549 nan 8.270 nan 0.000 0.490 181 D N 1.182 121.527 120.400 -0.092 0.000 2.823 181 D HA 0.214 4.854 4.640 -0.000 0.000 0.255 181 D C -1.469 174.873 176.300 0.070 0.000 1.257 181 D CA -0.170 53.833 54.000 0.005 0.000 0.803 181 D CB 1.567 42.402 40.800 0.059 0.000 1.384 181 D HN 0.041 nan 8.370 nan 0.000 0.541 182 V N 2.358 122.260 119.914 -0.020 0.000 2.370 182 V HA 0.361 4.481 4.120 -0.000 0.000 0.283 182 V C 0.475 176.549 176.094 -0.034 0.000 1.023 182 V CA -0.949 61.324 62.300 -0.045 0.000 0.857 182 V CB 1.641 33.388 31.823 -0.128 0.000 0.985 182 V HN 0.292 nan 8.190 nan 0.000 0.443 183 D N 5.964 126.356 120.400 -0.013 0.000 2.362 183 D HA 0.105 4.745 4.640 -0.000 0.000 0.238 183 D C -1.478 174.825 176.300 0.006 0.000 1.212 183 D CA -1.155 52.841 54.000 -0.007 0.000 0.902 183 D CB 0.970 41.768 40.800 -0.003 0.000 1.180 183 D HN 0.261 nan 8.370 nan 0.000 0.445 184 P HA -0.043 nan 4.420 nan 0.000 0.216 184 P C 1.348 178.702 177.300 0.090 0.000 1.153 184 P CA 1.229 64.356 63.100 0.045 0.000 0.844 184 P CB 0.176 31.884 31.700 0.014 0.000 0.787 185 G N -0.195 108.633 108.800 0.047 0.000 2.443 185 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 185 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 185 G C 1.424 176.378 174.900 0.090 0.000 1.131 185 G CA 0.454 45.591 45.100 0.062 0.000 0.775 185 G HN 0.277 nan 8.290 nan 0.000 0.547 186 E N -0.651 119.570 120.200 0.036 0.000 2.072 186 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 186 E C 2.092 178.671 176.600 -0.035 0.000 0.982 186 E CA 0.383 56.769 56.400 -0.023 0.000 0.803 186 E CB -0.275 29.384 29.700 -0.069 0.000 0.755 186 E HN 0.543 nan 8.360 nan 0.000 0.453 187 H N -0.332 118.681 119.070 -0.095 0.000 2.421 187 H HA -0.171 4.385 4.556 0.000 0.000 0.298 187 H C 1.991 177.277 175.328 -0.070 0.000 1.087 187 H CA 1.353 57.324 56.048 -0.129 0.000 1.330 187 H CB 0.085 29.791 29.762 -0.094 0.000 1.388 187 H HN 0.221 nan 8.280 nan 0.000 0.526 188 Y N 1.315 121.560 120.300 -0.092 0.000 2.145 188 Y HA -0.209 4.340 4.550 -0.000 0.000 0.286 188 Y C 2.424 178.237 175.900 -0.145 0.000 1.145 188 Y CA 1.440 59.468 58.100 -0.120 0.000 1.148 188 Y CB -0.399 38.028 38.460 -0.056 0.000 0.981 188 Y HN 0.117 nan 8.280 nan 0.000 0.507 189 I N 0.217 120.688 120.570 -0.165 0.000 2.226 189 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 189 I C 2.504 178.470 176.117 -0.253 0.000 1.100 189 I CA 1.330 62.503 61.300 -0.211 0.000 1.374 189 I CB -1.443 36.505 38.000 -0.086 0.000 1.057 189 I HN 0.371 nan 8.210 nan 0.000 0.413 190 L N 0.289 121.354 121.223 -0.264 0.000 2.012 190 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 190 L C 2.662 179.400 176.870 -0.220 0.000 1.073 190 L CA 1.419 56.108 54.840 -0.253 0.000 0.748 190 L CB -0.500 41.311 42.059 -0.413 0.000 0.891 190 L HN 0.206 nan 8.230 nan 0.000 0.431 191 K N -0.797 119.401 120.400 -0.338 0.000 2.116 191 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 191 K C 2.072 178.508 176.600 -0.273 0.000 1.052 191 K CA 1.233 57.352 56.287 -0.281 0.000 0.952 191 K CB -0.489 31.803 32.500 -0.347 0.000 0.729 191 K HN 0.255 nan 8.250 nan 0.000 0.446 192 T N 1.707 116.018 114.554 -0.405 0.000 2.777 192 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 192 T C 1.446 176.016 174.700 -0.217 0.000 1.040 192 T CA 0.943 62.816 62.100 -0.378 0.000 1.141 192 T CB 0.003 68.501 68.868 -0.616 0.000 0.868 192 T HN -0.030 nan 8.240 nan 0.000 0.444 193 L N 0.509 121.620 121.223 -0.186 0.000 2.611 193 L HA 0.391 4.731 4.340 -0.000 0.000 0.229 193 L C 1.518 178.348 176.870 -0.067 0.000 1.137 193 L CA 0.137 54.912 54.840 -0.108 0.000 0.901 193 L CB -0.761 41.244 42.059 -0.091 0.000 1.098 193 L HN 0.352 nan 8.230 nan 0.000 0.456 194 G N 0.849 109.603 108.800 -0.076 0.000 2.371 194 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.299 194 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.299 194 G C 0.311 175.206 174.900 -0.007 0.000 1.014 194 G CA -0.157 44.918 45.100 -0.042 0.000 1.097 194 G HN 0.152 nan 8.290 nan 0.000 0.512 195 I N -0.065 120.518 120.570 0.022 0.000 2.496 195 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 195 I C 0.813 176.980 176.117 0.083 0.000 1.080 195 I CA -0.817 60.530 61.300 0.079 0.000 1.404 195 I CB 1.301 39.379 38.000 0.130 0.000 1.403 195 I HN 0.163 nan 8.210 nan 0.000 0.539 196 K N 7.976 128.326 120.400 -0.083 0.000 2.339 196 K HA 0.287 4.607 4.320 -0.000 0.000 0.286 196 K C -1.082 175.451 176.600 -0.111 0.000 1.050 196 K CA 0.102 56.163 56.287 -0.377 0.000 0.956 196 K CB 0.134 32.060 32.500 -0.956 0.000 0.990 196 K HN 0.463 nan 8.250 nan 0.000 0.475 197 Y N 1.223 121.320 120.300 -0.339 0.000 2.624 197 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 197 Y C -1.616 174.027 175.900 -0.428 0.000 1.155 197 Y CA -1.579 56.435 58.100 -0.143 0.000 1.046 197 Y CB 1.012 39.490 38.460 0.030 0.000 1.316 197 Y HN 0.284 nan 8.280 nan 0.000 0.457 198 F N 2.387 122.434 119.950 0.161 0.000 2.646 198 F HA 0.515 5.042 4.527 -0.000 0.000 0.364 198 F C 0.354 176.260 175.800 0.177 0.000 1.137 198 F CA -0.670 57.374 58.000 0.073 0.000 1.085 198 F CB 1.627 40.648 39.000 0.035 0.000 1.331 198 F HN 0.752 nan 8.300 nan 0.000 0.472 199 S N 2.306 118.210 115.700 0.340 0.000 2.626 199 S HA 0.202 4.672 4.470 -0.000 0.000 0.257 199 S C 1.434 176.138 174.600 0.175 0.000 1.288 199 S CA -0.730 57.614 58.200 0.241 0.000 0.980 199 S CB 0.699 64.026 63.200 0.211 0.000 0.975 199 S HN 0.502 nan 8.310 nan 0.000 0.577 200 M N 0.730 120.396 119.600 0.111 0.000 2.358 200 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 200 M C 2.128 178.478 176.300 0.083 0.000 1.064 200 M CA 1.329 56.681 55.300 0.087 0.000 1.093 200 M CB -2.278 30.356 32.600 0.056 0.000 1.401 200 M HN 0.821 nan 8.290 nan 0.000 0.440 201 T N 0.259 114.864 114.554 0.085 0.000 2.777 201 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 201 T C 1.683 176.433 174.700 0.082 0.000 1.040 201 T CA 1.391 63.533 62.100 0.071 0.000 1.141 201 T CB -0.074 68.832 68.868 0.064 0.000 0.868 201 T HN 0.312 nan 8.240 nan 0.000 0.444 202 E N 0.646 120.916 120.200 0.118 0.000 2.150 202 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 202 E C 2.242 178.933 176.600 0.151 0.000 0.985 202 E CA 0.355 56.847 56.400 0.154 0.000 0.814 202 E CB -0.437 29.410 29.700 0.246 0.000 0.752 202 E HN 0.257 nan 8.360 nan 0.000 0.466 203 V N 1.416 121.407 119.914 0.129 0.000 2.548 203 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 203 V C 1.323 177.445 176.094 0.046 0.000 1.055 203 V CA 1.684 64.028 62.300 0.073 0.000 1.065 203 V CB -0.349 31.515 31.823 0.069 0.000 0.681 203 V HN 0.203 nan 8.190 nan 0.000 0.462 204 D N -0.137 120.295 120.400 0.053 0.000 2.123 204 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 204 D C 2.280 178.598 176.300 0.030 0.000 0.976 204 D CA 1.030 55.052 54.000 0.037 0.000 0.831 204 D CB -0.209 40.614 40.800 0.037 0.000 0.974 204 D HN 0.300 nan 8.370 nan 0.000 0.469 205 R N 0.425 120.949 120.500 0.041 0.000 2.062 205 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 205 R C 2.166 178.484 176.300 0.030 0.000 1.136 205 R CA 0.973 57.094 56.100 0.035 0.000 0.948 205 R CB -0.131 30.195 30.300 0.044 0.000 0.845 205 R HN 0.184 nan 8.270 nan 0.000 0.430 206 L N -0.984 120.262 121.223 0.037 0.000 2.357 206 L HA 0.312 4.652 4.340 -0.000 0.000 0.211 206 L C 0.875 177.738 176.870 -0.011 0.000 1.075 206 L CA 0.347 55.200 54.840 0.021 0.000 0.830 206 L CB 0.102 42.185 42.059 0.040 0.000 0.996 206 L HN 0.494 nan 8.230 nan 0.000 0.467 207 G N 0.329 109.120 108.800 -0.016 0.000 2.650 207 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 207 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 207 G C -0.094 174.763 174.900 -0.072 0.000 1.205 207 G CA -0.295 44.776 45.100 -0.048 0.000 0.781 207 G HN -0.039 nan 8.290 nan 0.000 0.648 208 I N 1.885 122.400 120.570 -0.092 0.000 2.454 208 I HA 0.105 4.275 4.170 -0.000 0.000 0.254 208 I C 2.524 178.610 176.117 -0.052 0.000 1.156 208 I CA 2.907 64.166 61.300 -0.068 0.000 1.433 208 I CB -0.541 37.440 38.000 -0.033 0.000 1.082 208 I HN 0.916 nan 8.210 nan 0.000 0.432 209 G N -0.095 108.592 108.800 -0.189 0.000 2.433 209 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.216 209 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.216 209 G C 1.753 176.664 174.900 0.018 0.000 1.186 209 G CA 0.985 46.028 45.100 -0.095 0.000 0.779 209 G HN 0.323 nan 8.290 nan 0.000 0.543 210 K N 0.116 120.489 120.400 -0.045 0.000 2.057 210 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 210 K C 2.533 179.058 176.600 -0.125 0.000 1.050 210 K CA 0.904 57.164 56.287 -0.045 0.000 0.935 210 K CB -0.583 31.899 32.500 -0.030 0.000 0.715 210 K HN 0.133 nan 8.250 nan 0.000 0.439 211 V N 0.816 120.599 119.914 -0.218 0.000 2.287 211 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 211 V C 2.390 178.171 176.094 -0.522 0.000 1.053 211 V CA 1.813 63.765 62.300 -0.579 0.000 1.027 211 V CB -0.431 31.098 31.823 -0.490 0.000 0.646 211 V HN 0.387 nan 8.190 nan 0.000 0.447 212 M N -0.651 118.832 119.600 -0.194 0.000 2.086 212 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 212 M C 2.197 178.456 176.300 -0.068 0.000 1.067 212 M CA 1.720 56.963 55.300 -0.094 0.000 1.116 212 M CB -1.333 31.291 32.600 0.039 0.000 1.348 212 M HN 0.484 nan 8.290 nan 0.000 0.407 213 E N 0.258 120.443 120.200 -0.025 0.000 2.114 213 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 213 E C 1.808 178.411 176.600 0.004 0.000 1.008 213 E CA 1.754 58.155 56.400 0.001 0.000 0.810 213 E CB 0.077 29.787 29.700 0.016 0.000 0.739 213 E HN 0.560 nan 8.360 nan 0.000 0.456 214 E N -0.764 119.418 120.200 -0.030 0.000 2.072 214 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 214 E C 2.299 178.990 176.600 0.151 0.000 0.982 214 E CA 1.563 58.004 56.400 0.069 0.000 0.803 214 E CB -0.101 29.679 29.700 0.134 0.000 0.755 214 E HN 0.461 nan 8.360 nan 0.000 0.453 215 T N -0.072 114.509 114.554 0.045 0.000 2.788 215 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 215 T C 2.038 176.850 174.700 0.185 0.000 1.044 215 T CA 0.760 62.973 62.100 0.188 0.000 1.139 215 T CB -0.353 68.573 68.868 0.097 0.000 0.867 215 T HN 0.043 nan 8.240 nan 0.000 0.454 216 L N 1.780 123.059 121.223 0.092 0.000 2.072 216 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 216 L C 3.261 180.176 176.870 0.074 0.000 1.079 216 L CA 1.481 56.361 54.840 0.066 0.000 0.752 216 L CB -0.674 41.396 42.059 0.019 0.000 0.906 216 L HN 0.495 nan 8.230 nan 0.000 0.436 217 S N -1.245 114.510 115.700 0.091 0.000 2.428 217 S HA -0.219 4.251 4.470 -0.000 0.000 0.230 217 S C 1.974 176.635 174.600 0.103 0.000 1.014 217 S CA 0.555 58.802 58.200 0.078 0.000 0.957 217 S CB -0.646 62.602 63.200 0.080 0.000 0.784 217 S HN 0.443 nan 8.310 nan 0.000 0.499 218 Y N 2.183 122.516 120.300 0.055 0.000 2.184 218 Y HA 0.180 4.730 4.550 0.000 0.000 0.290 218 Y C 1.966 177.890 175.900 0.040 0.000 1.129 218 Y CA 1.279 59.413 58.100 0.057 0.000 1.144 218 Y CB -0.317 38.201 38.460 0.095 0.000 0.995 218 Y HN 0.193 nan 8.280 nan 0.000 0.513 219 L N -0.276 120.986 121.223 0.065 0.000 2.240 219 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 219 L C 0.753 177.590 176.870 -0.056 0.000 1.106 219 L CA 0.663 55.487 54.840 -0.027 0.000 0.793 219 L CB -0.117 41.994 42.059 0.087 0.000 0.927 219 L HN 0.208 nan 8.230 nan 0.000 0.446 220 L N -0.720 120.488 121.223 -0.025 0.000 3.141 220 L HA 0.282 4.622 4.340 -0.000 0.000 0.263 220 L C 1.552 178.403 176.870 -0.032 0.000 1.312 220 L CA -0.342 54.483 54.840 -0.026 0.000 1.012 220 L CB 0.333 42.388 42.059 -0.008 0.000 1.408 220 L HN 0.017 nan 8.230 nan 0.000 0.559 221 G N 0.190 108.952 108.800 -0.063 0.000 2.551 221 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.214 221 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.214 221 G C 1.585 176.457 174.900 -0.045 0.000 1.250 221 G CA 0.114 45.182 45.100 -0.053 0.000 0.825 221 G HN 0.193 nan 8.290 nan 0.000 0.549 222 R N 0.186 120.650 120.500 -0.060 0.000 2.148 222 R HA -0.011 4.329 4.340 -0.000 0.000 0.230 222 R C 0.390 176.672 176.300 -0.030 0.000 1.120 222 R CA 1.224 57.298 56.100 -0.044 0.000 0.902 222 R CB -0.451 29.818 30.300 -0.051 0.000 0.839 222 R HN 0.237 nan 8.270 nan 0.000 0.431 223 K N 0.265 120.647 120.400 -0.030 0.000 2.439 223 K HA 0.365 4.685 4.320 -0.000 0.000 0.260 223 K C -0.593 175.997 176.600 -0.017 0.000 1.032 223 K CA -1.011 55.265 56.287 -0.019 0.000 0.882 223 K CB 0.879 33.371 32.500 -0.013 0.000 1.420 223 K HN -0.208 nan 8.250 nan 0.000 0.455 224 K N 1.486 121.880 120.400 -0.009 0.000 2.126 224 K HA 0.368 4.688 4.320 -0.000 0.000 0.257 224 K C 0.009 176.611 176.600 0.003 0.000 1.007 224 K CA -0.195 56.089 56.287 -0.006 0.000 0.928 224 K CB 0.598 33.095 32.500 -0.005 0.000 1.013 224 K HN 0.636 nan 8.250 nan 0.000 0.473 225 R N -0.021 120.484 120.500 0.007 0.000 2.716 225 R HA 0.467 4.807 4.340 -0.000 0.000 0.271 225 R C -2.962 173.353 176.300 0.024 0.000 1.028 225 R CA -2.146 53.967 56.100 0.021 0.000 0.883 225 R CB 0.225 30.531 30.300 0.010 0.000 1.250 225 R HN 0.248 nan 8.270 nan 0.000 0.465 226 P HA 0.086 nan 4.420 nan 0.000 0.268 226 P C -0.522 176.796 177.300 0.029 0.000 1.204 226 P CA -0.067 63.048 63.100 0.026 0.000 0.768 226 P CB 0.389 32.092 31.700 0.006 0.000 0.842 227 I N 2.941 123.550 120.570 0.064 0.000 2.460 227 I HA 0.278 4.448 4.170 -0.000 0.000 0.298 227 I C 0.162 176.387 176.117 0.180 0.000 0.989 227 I CA -0.392 60.959 61.300 0.085 0.000 1.173 227 I CB 1.151 39.179 38.000 0.047 0.000 1.338 227 I HN 0.476 nan 8.210 nan 0.000 0.456 228 H N 5.405 124.531 119.070 0.094 0.000 2.800 228 H HA 0.496 5.052 4.556 -0.000 0.000 0.322 228 H C -1.382 174.017 175.328 0.119 0.000 0.979 228 H CA -0.617 55.528 56.048 0.160 0.000 1.277 228 H CB 1.394 31.246 29.762 0.151 0.000 1.484 228 H HN 0.410 nan 8.280 nan 0.000 0.512 229 L N 4.611 125.726 121.223 -0.180 0.000 2.265 229 L HA 0.451 4.791 4.340 -0.000 0.000 0.289 229 L C -0.813 176.003 176.870 -0.090 0.000 1.033 229 L CA 0.039 54.848 54.840 -0.052 0.000 0.814 229 L CB 1.237 43.275 42.059 -0.035 0.000 1.203 229 L HN 0.584 nan 8.230 nan 0.000 0.423 230 S N 6.119 121.833 115.700 0.023 0.000 2.434 230 S HA 0.384 4.854 4.470 -0.000 0.000 0.318 230 S C -0.633 173.835 174.600 -0.220 0.000 1.062 230 S CA -0.199 57.947 58.200 -0.091 0.000 1.116 230 S CB -0.110 62.905 63.200 -0.307 0.000 0.977 230 S HN 0.445 nan 8.310 nan 0.000 0.480 231 F N 3.828 123.620 119.950 -0.264 0.000 2.334 231 F HA 0.319 4.846 4.527 -0.000 0.000 0.367 231 F C 0.058 175.664 175.800 -0.324 0.000 1.115 231 F CA -1.335 56.520 58.000 -0.241 0.000 1.116 231 F CB 0.520 39.417 39.000 -0.171 0.000 1.230 231 F HN 0.350 nan 8.300 nan 0.000 0.484 232 D N 4.588 124.814 120.400 -0.289 0.000 2.249 232 D HA 0.132 4.772 4.640 -0.000 0.000 0.246 232 D C 1.037 177.369 176.300 0.053 0.000 1.114 232 D CA -0.082 53.793 54.000 -0.208 0.000 0.854 232 D CB 1.882 42.590 40.800 -0.153 0.000 1.132 232 D HN 0.386 nan 8.370 nan 0.000 0.461 233 V N 3.374 123.387 119.914 0.165 0.000 2.568 233 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 233 V C 1.707 177.910 176.094 0.182 0.000 1.072 233 V CA 2.192 64.636 62.300 0.239 0.000 1.084 233 V CB -0.613 31.297 31.823 0.145 0.000 0.676 233 V HN 0.693 nan 8.190 nan 0.000 0.469 234 D N 0.238 120.713 120.400 0.124 0.000 2.363 234 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 234 D C 1.924 178.259 176.300 0.057 0.000 1.020 234 D CA 0.957 55.024 54.000 0.112 0.000 0.892 234 D CB -0.330 40.556 40.800 0.144 0.000 0.900 234 D HN 0.317 nan 8.370 nan 0.000 0.531 235 G N 0.231 109.039 108.800 0.014 0.000 2.422 235 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.218 235 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.218 235 G C 0.809 175.722 174.900 0.023 0.000 1.140 235 G CA 0.083 45.151 45.100 -0.053 0.000 0.775 235 G HN 0.297 nan 8.290 nan 0.000 0.545 236 L N 0.617 121.909 121.223 0.115 0.000 2.395 236 L HA 0.266 4.606 4.340 -0.000 0.000 0.269 236 L C 0.090 177.100 176.870 0.234 0.000 1.133 236 L CA -0.892 54.074 54.840 0.210 0.000 0.812 236 L CB 1.028 43.260 42.059 0.288 0.000 1.125 236 L HN 0.039 nan 8.230 nan 0.000 0.452 237 D N 2.286 122.874 120.400 0.313 0.000 2.506 237 D HA -0.006 4.634 4.640 -0.000 0.000 0.234 237 D C -1.664 174.718 176.300 0.137 0.000 1.143 237 D CA -0.737 53.385 54.000 0.202 0.000 0.871 237 D CB 1.069 41.980 40.800 0.184 0.000 1.190 237 D HN 0.236 nan 8.370 nan 0.000 0.459 238 P HA -0.152 nan 4.420 nan 0.000 0.220 238 P C 0.853 178.122 177.300 -0.052 0.000 1.144 238 P CA 1.054 64.169 63.100 0.024 0.000 0.800 238 P CB 0.017 31.724 31.700 0.011 0.000 0.772 239 S N -2.663 112.908 115.700 -0.214 0.000 2.515 239 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 239 S C 1.260 175.595 174.600 -0.441 0.000 0.987 239 S CA 0.797 58.757 58.200 -0.399 0.000 0.936 239 S CB -1.123 61.701 63.200 -0.626 0.000 0.766 239 S HN 0.053 nan 8.310 nan 0.000 0.528 240 F N 2.060 122.064 119.950 0.091 0.000 2.637 240 F HA 0.272 4.799 4.527 0.000 0.000 0.284 240 F C 1.247 177.126 175.800 0.132 0.000 1.105 240 F CA 0.277 58.359 58.000 0.138 0.000 1.356 240 F CB -0.037 39.112 39.000 0.248 0.000 1.096 240 F HN 0.267 nan 8.300 nan 0.000 0.616 241 T N -1.655 113.060 114.554 0.268 0.000 3.585 241 T HA 0.266 4.616 4.350 -0.000 0.000 0.252 241 T C -2.054 172.719 174.700 0.122 0.000 1.382 241 T CA -1.552 60.661 62.100 0.188 0.000 1.584 241 T CB 0.807 69.795 68.868 0.200 0.000 0.892 241 T HN -0.133 nan 8.240 nan 0.000 0.671 242 P HA 0.040 nan 4.420 nan 0.000 0.220 242 P C 0.808 178.145 177.300 0.062 0.000 1.148 242 P CA 0.508 63.643 63.100 0.058 0.000 0.803 242 P CB -0.063 31.656 31.700 0.033 0.000 0.782 243 A N 0.909 123.769 122.820 0.066 0.000 3.063 243 A HA 0.408 4.728 4.320 -0.000 0.000 0.263 243 A C 0.478 178.104 177.584 0.070 0.000 1.736 243 A CA 0.146 52.219 52.037 0.060 0.000 1.408 243 A CB -1.319 17.713 19.000 0.054 0.000 1.108 243 A HN 0.349 nan 8.150 nan 0.000 0.621 244 T N -3.955 110.645 114.554 0.077 0.000 2.843 244 T HA 0.581 4.931 4.350 -0.000 0.000 0.302 244 T C 1.067 175.825 174.700 0.097 0.000 1.232 244 T CA 0.020 62.176 62.100 0.092 0.000 1.009 244 T CB 1.259 70.193 68.868 0.110 0.000 1.254 244 T HN 0.446 nan 8.240 nan 0.000 0.504 245 G N 0.362 109.233 108.800 0.117 0.000 2.404 245 G HA2 0.153 4.113 3.960 -0.000 0.000 0.215 245 G HA3 0.153 4.113 3.960 -0.000 0.000 0.215 245 G C 0.581 175.560 174.900 0.132 0.000 1.174 245 G CA 0.757 45.931 45.100 0.123 0.000 0.780 245 G HN 0.869 nan 8.290 nan 0.000 0.537 246 T N 2.781 117.432 114.554 0.163 0.000 3.427 246 T HA 0.394 4.744 4.350 -0.000 0.000 0.306 246 T C -2.751 172.086 174.700 0.228 0.000 1.733 246 T CA -0.994 61.213 62.100 0.178 0.000 1.599 246 T CB 1.861 70.805 68.868 0.127 0.000 0.964 246 T HN 0.134 nan 8.240 nan 0.000 0.701 247 P HA 0.390 nan 4.420 nan 0.000 0.276 247 P C -0.757 176.598 177.300 0.091 0.000 1.230 247 P CA -0.314 62.854 63.100 0.113 0.000 0.776 247 P CB 1.362 33.112 31.700 0.084 0.000 0.888 248 V N 3.827 123.776 119.914 0.057 0.000 2.531 248 V HA 0.209 4.329 4.120 -0.000 0.000 0.301 248 V C 0.806 176.912 176.094 0.020 0.000 1.034 248 V CA -1.079 61.239 62.300 0.031 0.000 0.865 248 V CB 1.776 33.592 31.823 -0.012 0.000 0.995 248 V HN 0.519 nan 8.190 nan 0.000 0.424 249 V N 1.707 121.631 119.914 0.018 0.000 2.999 249 V HA 0.691 4.811 4.120 -0.000 0.000 0.307 249 V C 1.207 177.311 176.094 0.016 0.000 1.084 249 V CA 0.715 63.023 62.300 0.013 0.000 1.155 249 V CB 0.418 32.245 31.823 0.007 0.000 0.975 249 V HN 2.014 nan 8.190 nan 0.000 0.490 250 G N 1.692 110.506 108.800 0.024 0.000 2.149 250 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.235 250 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.235 250 G C 0.465 175.396 174.900 0.052 0.000 1.018 250 G CA 0.130 45.251 45.100 0.035 0.000 0.728 250 G HN 1.821 nan 8.290 nan 0.000 0.508 251 G N -1.094 107.749 108.800 0.071 0.000 2.563 251 G HA2 0.626 4.586 3.960 -0.000 0.000 0.283 251 G HA3 0.626 4.586 3.960 -0.000 0.000 0.283 251 G C 0.568 175.551 174.900 0.138 0.000 1.309 251 G CA -0.949 44.207 45.100 0.092 0.000 1.022 251 G HN 0.691 nan 8.290 nan 0.000 0.501 252 L N 0.231 121.531 121.223 0.128 0.000 2.485 252 L HA 0.128 4.468 4.340 -0.000 0.000 0.275 252 L C 1.163 178.152 176.870 0.197 0.000 1.207 252 L CA -0.088 54.827 54.840 0.125 0.000 0.855 252 L CB 0.384 42.489 42.059 0.078 0.000 1.114 252 L HN 0.388 nan 8.230 nan 0.000 0.485 253 T N 1.009 115.653 114.554 0.149 0.000 2.813 253 T HA -0.027 4.323 4.350 -0.000 0.000 0.297 253 T C 0.760 175.305 174.700 -0.259 0.000 1.036 253 T CA -0.119 62.047 62.100 0.109 0.000 1.044 253 T CB 0.612 69.547 68.868 0.111 0.000 0.993 253 T HN 0.462 nan 8.240 nan 0.000 0.535 254 Y N 1.619 121.247 120.300 -1.121 0.000 2.165 254 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 254 Y C 2.580 178.263 175.900 -0.363 0.000 1.155 254 Y CA 1.626 59.162 58.100 -0.941 0.000 1.164 254 Y CB -0.029 37.732 38.460 -1.166 0.000 0.978 254 Y HN 0.504 nan 8.280 nan 0.000 0.513 255 R N -0.024 120.411 120.500 -0.108 0.000 2.081 255 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 255 R C 2.142 178.441 176.300 -0.002 0.000 1.131 255 R CA 1.870 57.958 56.100 -0.020 0.000 0.960 255 R CB -0.287 30.024 30.300 0.018 0.000 0.856 255 R HN 0.487 nan 8.270 nan 0.000 0.436 256 E N -0.458 119.741 120.200 -0.002 0.000 2.150 256 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 256 E C 2.085 178.721 176.600 0.061 0.000 0.985 256 E CA 0.938 57.373 56.400 0.057 0.000 0.814 256 E CB -0.115 29.613 29.700 0.046 0.000 0.752 256 E HN 0.480 nan 8.360 nan 0.000 0.466 257 G N 1.366 110.159 108.800 -0.012 0.000 2.418 257 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 257 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 257 G C 1.553 176.426 174.900 -0.045 0.000 1.158 257 G CA 0.426 45.542 45.100 0.027 0.000 0.771 257 G HN 0.098 nan 8.290 nan 0.000 0.545 258 L N -1.283 119.857 121.223 -0.138 0.000 2.240 258 L HA 0.084 4.424 4.340 -0.000 0.000 0.211 258 L C 2.509 179.359 176.870 -0.034 0.000 1.106 258 L CA 0.525 55.285 54.840 -0.132 0.000 0.793 258 L CB -0.277 41.688 42.059 -0.157 0.000 0.927 258 L HN 0.264 nan 8.230 nan 0.000 0.446 259 Y N 0.861 121.123 120.300 -0.064 0.000 2.220 259 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 259 Y C 2.354 178.239 175.900 -0.025 0.000 1.129 259 Y CA 1.221 59.298 58.100 -0.037 0.000 1.161 259 Y CB -0.041 38.400 38.460 -0.032 0.000 0.997 259 Y HN -0.011 nan 8.280 nan 0.000 0.522 260 I N -0.298 120.262 120.570 -0.017 0.000 2.226 260 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 260 I C 2.310 178.370 176.117 -0.094 0.000 1.100 260 I CA 2.029 63.299 61.300 -0.050 0.000 1.374 260 I CB -0.655 37.375 38.000 0.050 0.000 1.057 260 I HN 0.345 nan 8.210 nan 0.000 0.413 261 T N -2.528 111.983 114.554 -0.072 0.000 3.014 261 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 261 T C 1.589 176.219 174.700 -0.116 0.000 1.078 261 T CA 0.579 62.622 62.100 -0.095 0.000 1.135 261 T CB -0.224 68.567 68.868 -0.129 0.000 0.895 261 T HN 0.373 nan 8.240 nan 0.000 0.480 262 E N 1.036 121.147 120.200 -0.148 0.000 2.072 262 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 262 E C 2.426 178.957 176.600 -0.115 0.000 0.982 262 E CA 0.895 57.232 56.400 -0.106 0.000 0.803 262 E CB -0.022 29.600 29.700 -0.129 0.000 0.755 262 E HN 0.437 nan 8.360 nan 0.000 0.453 263 E N 0.665 120.695 120.200 -0.284 0.000 2.153 263 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 263 E C 2.094 178.607 176.600 -0.146 0.000 0.988 263 E CA 0.645 56.881 56.400 -0.272 0.000 0.811 263 E CB -0.017 29.425 29.700 -0.430 0.000 0.746 263 E HN 0.262 nan 8.360 nan 0.000 0.466 264 I N 0.329 120.832 120.570 -0.110 0.000 2.202 264 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 264 I C 2.402 178.484 176.117 -0.058 0.000 1.091 264 I CA 0.962 62.218 61.300 -0.072 0.000 1.368 264 I CB -1.315 36.649 38.000 -0.059 0.000 1.058 264 I HN 0.119 nan 8.210 nan 0.000 0.410 265 Y N 2.606 122.823 120.300 -0.138 0.000 2.207 265 Y HA -0.230 4.320 4.550 -0.000 0.000 0.287 265 Y C 2.358 178.214 175.900 -0.073 0.000 1.156 265 Y CA 1.759 59.792 58.100 -0.113 0.000 1.182 265 Y CB -0.363 38.025 38.460 -0.121 0.000 0.979 265 Y HN 0.093 nan 8.280 nan 0.000 0.521 266 K N -0.403 119.845 120.400 -0.253 0.000 2.442 266 K HA -0.100 4.220 4.320 -0.000 0.000 0.198 266 K C 1.957 178.405 176.600 -0.254 0.000 1.042 266 K CA 1.400 57.508 56.287 -0.299 0.000 0.958 266 K CB -0.281 32.150 32.500 -0.116 0.000 0.766 266 K HN 0.563 nan 8.250 nan 0.000 0.474 267 T N -2.651 111.781 114.554 -0.203 0.000 2.951 267 T HA 0.015 4.365 4.350 -0.000 0.000 0.268 267 T C 1.714 176.317 174.700 -0.161 0.000 1.073 267 T CA 0.878 62.895 62.100 -0.139 0.000 1.134 267 T CB -0.203 68.612 68.868 -0.089 0.000 0.884 267 T HN 0.338 nan 8.240 nan 0.000 0.479 268 G N 1.155 109.808 108.800 -0.244 0.000 2.184 268 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 268 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 268 G C 0.616 175.455 174.900 -0.102 0.000 0.975 268 G CA 0.489 45.459 45.100 -0.218 0.000 0.642 268 G HN 0.588 nan 8.290 nan 0.000 0.536 269 L N -0.255 120.922 121.223 -0.076 0.000 2.640 269 L HA 0.416 4.756 4.340 -0.000 0.000 0.230 269 L C 1.252 178.117 176.870 -0.008 0.000 1.123 269 L CA -0.617 54.205 54.840 -0.030 0.000 0.900 269 L CB 0.240 42.286 42.059 -0.021 0.000 1.146 269 L HN 0.270 nan 8.230 nan 0.000 0.484 270 L N -0.314 120.902 121.223 -0.012 0.000 2.559 270 L HA -0.088 4.252 4.340 -0.000 0.000 0.274 270 L C 1.114 178.001 176.870 0.029 0.000 1.205 270 L CA 0.959 55.801 54.840 0.004 0.000 0.907 270 L CB 1.028 43.073 42.059 -0.023 0.000 1.153 270 L HN -0.026 nan 8.230 nan 0.000 0.490 271 S N 2.425 118.155 115.700 0.049 0.000 2.665 271 S HA 0.463 4.933 4.470 -0.000 0.000 0.240 271 S C 0.407 174.942 174.600 -0.108 0.000 1.081 271 S CA 0.312 58.514 58.200 0.002 0.000 0.887 271 S CB 0.124 63.397 63.200 0.121 0.000 0.805 271 S HN 0.877 nan 8.310 nan 0.000 0.486 272 G N 1.161 109.968 108.800 0.011 0.000 2.662 272 G HA2 0.640 4.600 3.960 -0.000 0.000 0.302 272 G HA3 0.640 4.600 3.960 -0.000 0.000 0.302 272 G C -1.992 172.716 174.900 -0.319 0.000 1.389 272 G CA -0.414 44.601 45.100 -0.140 0.000 0.998 272 G HN 0.330 nan 8.290 nan 0.000 0.502 273 L N 1.868 122.958 121.223 -0.222 0.000 2.385 273 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 273 L C -1.397 175.402 176.870 -0.118 0.000 0.990 273 L CA -0.912 53.809 54.840 -0.199 0.000 0.821 273 L CB 2.394 44.389 42.059 -0.106 0.000 1.279 273 L HN 0.392 nan 8.230 nan 0.000 0.412 274 D N 5.736 126.076 120.400 -0.099 0.000 2.492 274 D HA 0.419 5.059 4.640 -0.000 0.000 0.248 274 D C -0.459 175.830 176.300 -0.018 0.000 1.101 274 D CA -0.188 53.808 54.000 -0.006 0.000 0.840 274 D CB 2.749 43.589 40.800 0.067 0.000 1.209 274 D HN 0.201 nan 8.370 nan 0.000 0.524 275 I N 3.655 124.213 120.570 -0.019 0.000 2.428 275 I HA 0.262 4.432 4.170 -0.000 0.000 0.279 275 I C -0.194 175.905 176.117 -0.030 0.000 1.040 275 I CA -0.372 60.906 61.300 -0.036 0.000 1.171 275 I CB 0.455 38.413 38.000 -0.070 0.000 1.312 275 I HN 0.164 nan 8.210 nan 0.000 0.470 276 M N 4.560 124.111 119.600 -0.081 0.000 2.724 276 M HA 0.456 4.936 4.480 -0.000 0.000 0.310 276 M C 0.724 176.996 176.300 -0.045 0.000 1.217 276 M CA -0.404 54.833 55.300 -0.105 0.000 0.894 276 M CB 1.221 33.623 32.600 -0.331 0.000 1.719 276 M HN 0.314 nan 8.290 nan 0.000 0.479 277 E N -1.117 119.095 120.200 0.020 0.000 3.070 277 E HA -0.112 4.237 4.350 -0.000 0.000 0.285 277 E C -0.866 175.780 176.600 0.076 0.000 0.972 277 E CA 0.285 56.730 56.400 0.075 0.000 0.915 277 E CB -2.305 27.450 29.700 0.093 0.000 1.466 277 E HN 0.527 nan 8.360 nan 0.000 0.432 278 V N 2.000 121.951 119.914 0.061 0.000 2.455 278 V HA 0.214 4.334 4.120 -0.000 0.000 0.273 278 V C 0.871 176.999 176.094 0.058 0.000 1.045 278 V CA -0.155 62.181 62.300 0.060 0.000 0.976 278 V CB 1.275 33.126 31.823 0.047 0.000 0.993 278 V HN 0.150 nan 8.190 nan 0.000 0.475 279 N N 7.491 126.225 118.700 0.058 0.000 2.746 279 N HA 0.299 5.039 4.740 -0.000 0.000 0.250 279 N C -1.577 173.958 175.510 0.042 0.000 1.146 279 N CA -1.832 51.247 53.050 0.048 0.000 0.828 279 N CB 2.288 40.805 38.487 0.050 0.000 1.158 279 N HN 0.275 nan 8.380 nan 0.000 0.519 280 P HA -0.154 nan 4.420 nan 0.000 0.220 280 P C 0.934 178.251 177.300 0.028 0.000 1.144 280 P CA 1.112 64.232 63.100 0.033 0.000 0.800 280 P CB 0.236 31.954 31.700 0.030 0.000 0.772 281 S N -1.542 114.173 115.700 0.026 0.000 2.593 281 S HA 0.088 4.558 4.470 -0.000 0.000 0.217 281 S C 1.696 176.309 174.600 0.022 0.000 0.966 281 S CA -0.030 58.182 58.200 0.021 0.000 0.914 281 S CB -0.995 62.214 63.200 0.016 0.000 0.776 281 S HN 0.117 nan 8.310 nan 0.000 0.523 282 L N 1.181 122.421 121.223 0.029 0.000 2.607 282 L HA 0.333 4.673 4.340 -0.000 0.000 0.228 282 L C 1.359 178.247 176.870 0.030 0.000 1.123 282 L CA -0.141 54.718 54.840 0.031 0.000 0.890 282 L CB -0.473 41.609 42.059 0.039 0.000 1.103 282 L HN 0.429 nan 8.230 nan 0.000 0.468 283 G N 0.444 109.261 108.800 0.029 0.000 2.335 283 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.268 283 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.268 283 G C 0.778 175.690 174.900 0.020 0.000 1.228 283 G CA -0.172 44.944 45.100 0.027 0.000 0.968 283 G HN 0.140 nan 8.290 nan 0.000 0.459 284 K N 0.795 121.205 120.400 0.018 0.000 2.281 284 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 284 K C 1.324 177.931 176.600 0.010 0.000 1.046 284 K CA 1.501 57.796 56.287 0.013 0.000 0.938 284 K CB 0.076 32.581 32.500 0.010 0.000 0.737 284 K HN 0.705 nan 8.250 nan 0.000 0.458 285 T N -5.369 109.191 114.554 0.011 0.000 2.812 285 T HA 0.288 4.638 4.350 -0.000 0.000 0.294 285 T C -2.512 172.195 174.700 0.012 0.000 1.159 285 T CA -1.642 60.463 62.100 0.009 0.000 1.008 285 T CB 1.714 70.585 68.868 0.006 0.000 1.289 285 T HN -0.323 nan 8.240 nan 0.000 0.514 286 P HA -0.016 nan 4.420 nan 0.000 0.219 286 P C 1.177 178.486 177.300 0.014 0.000 1.150 286 P CA 1.060 64.167 63.100 0.012 0.000 0.814 286 P CB 0.058 31.764 31.700 0.009 0.000 0.787 287 E N -0.107 120.100 120.200 0.012 0.000 2.435 287 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 287 E C 1.606 178.217 176.600 0.019 0.000 1.029 287 E CA 0.957 57.365 56.400 0.013 0.000 0.865 287 E CB -0.996 28.708 29.700 0.008 0.000 0.833 287 E HN 0.218 nan 8.360 nan 0.000 0.510 288 E N 0.308 120.520 120.200 0.019 0.000 2.107 288 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 288 E C 1.818 178.440 176.600 0.036 0.000 0.982 288 E CA 1.151 57.566 56.400 0.025 0.000 0.809 288 E CB 0.195 29.907 29.700 0.020 0.000 0.756 288 E HN 0.215 nan 8.360 nan 0.000 0.459 289 V N 0.550 120.483 119.914 0.032 0.000 2.323 289 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 289 V C 2.372 178.489 176.094 0.039 0.000 1.041 289 V CA 1.925 64.246 62.300 0.035 0.000 1.025 289 V CB -0.603 31.237 31.823 0.028 0.000 0.656 289 V HN 0.280 nan 8.190 nan 0.000 0.451 290 T N -0.649 113.925 114.554 0.033 0.000 2.759 290 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 290 T C 2.114 176.842 174.700 0.046 0.000 1.042 290 T CA 1.674 63.794 62.100 0.033 0.000 1.140 290 T CB -0.240 68.643 68.868 0.024 0.000 0.864 290 T HN 0.326 nan 8.240 nan 0.000 0.455 291 R N -0.006 120.525 120.500 0.051 0.000 2.115 291 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 291 R C 2.317 178.684 176.300 0.111 0.000 1.111 291 R CA 1.517 57.661 56.100 0.073 0.000 0.976 291 R CB -0.328 30.010 30.300 0.063 0.000 0.870 291 R HN 0.317 nan 8.270 nan 0.000 0.445 292 T N 0.341 114.951 114.554 0.093 0.000 2.770 292 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 292 T C 1.848 176.598 174.700 0.083 0.000 1.039 292 T CA 1.370 63.531 62.100 0.102 0.000 1.142 292 T CB -0.115 68.802 68.868 0.081 0.000 0.868 292 T HN 0.014 nan 8.240 nan 0.000 0.435 293 V N 2.769 122.719 119.914 0.061 0.000 2.295 293 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 293 V C 2.407 178.527 176.094 0.044 0.000 1.049 293 V CA 1.525 63.850 62.300 0.042 0.000 1.024 293 V CB -0.660 31.183 31.823 0.034 0.000 0.648 293 V HN 0.440 nan 8.190 nan 0.000 0.447 294 N N 0.066 118.805 118.700 0.065 0.000 2.223 294 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 294 N C 1.890 177.469 175.510 0.115 0.000 1.016 294 N CA 1.869 54.966 53.050 0.078 0.000 0.863 294 N CB -0.526 38.012 38.487 0.084 0.000 0.983 294 N HN 0.479 nan 8.380 nan 0.000 0.429 295 T N 0.682 115.333 114.554 0.163 0.000 2.812 295 T HA 0.043 4.393 4.350 -0.000 0.000 0.264 295 T C 1.977 176.648 174.700 -0.049 0.000 1.042 295 T CA 1.125 63.333 62.100 0.180 0.000 1.140 295 T CB -0.236 68.808 68.868 0.294 0.000 0.870 295 T HN 0.306 nan 8.240 nan 0.000 0.445 296 A N 0.844 123.640 122.820 -0.040 0.000 1.972 296 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 296 A C 2.526 180.018 177.584 -0.154 0.000 1.169 296 A CA 1.077 53.034 52.037 -0.132 0.000 0.635 296 A CB -0.873 18.089 19.000 -0.062 0.000 0.810 296 A HN 0.351 nan 8.150 nan 0.000 0.446 297 V N -0.424 119.443 119.914 -0.078 0.000 2.379 297 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 297 V C 3.028 179.066 176.094 -0.095 0.000 1.044 297 V CA 1.672 63.933 62.300 -0.065 0.000 1.036 297 V CB -0.920 30.892 31.823 -0.019 0.000 0.664 297 V HN 0.601 nan 8.190 nan 0.000 0.453 298 A N -0.046 122.717 122.820 -0.096 0.000 1.908 298 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 298 A C 2.054 179.495 177.584 -0.238 0.000 1.181 298 A CA 1.959 53.920 52.037 -0.126 0.000 0.627 298 A CB -0.536 18.412 19.000 -0.087 0.000 0.818 298 A HN 0.439 nan 8.150 nan 0.000 0.445 299 I N -0.080 120.284 120.570 -0.343 0.000 2.315 299 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 299 I C 2.508 178.390 176.117 -0.392 0.000 1.117 299 I CA 1.866 62.891 61.300 -0.458 0.000 1.404 299 I CB -0.706 36.811 38.000 -0.806 0.000 1.071 299 I HN 0.246 nan 8.210 nan 0.000 0.419 300 T N 0.477 114.847 114.554 -0.306 0.000 2.777 300 T HA -0.072 4.277 4.350 -0.000 0.000 0.266 300 T C 1.971 176.586 174.700 -0.142 0.000 1.040 300 T CA 1.144 63.116 62.100 -0.214 0.000 1.141 300 T CB -0.296 68.524 68.868 -0.080 0.000 0.868 300 T HN 0.229 nan 8.240 nan 0.000 0.444 301 L N 0.793 121.962 121.223 -0.089 0.000 2.201 301 L HA -0.007 4.333 4.340 -0.000 0.000 0.212 301 L C 3.009 179.789 176.870 -0.149 0.000 1.105 301 L CA 0.877 55.690 54.840 -0.045 0.000 0.775 301 L CB -0.692 41.340 42.059 -0.045 0.000 0.913 301 L HN 0.242 nan 8.230 nan 0.000 0.440 302 A N -0.603 122.093 122.820 -0.206 0.000 1.930 302 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 302 A C 2.370 179.785 177.584 -0.282 0.000 1.175 302 A CA 1.667 53.569 52.037 -0.225 0.000 0.627 302 A CB -0.992 17.883 19.000 -0.208 0.000 0.815 302 A HN 0.533 nan 8.150 nan 0.000 0.443 303 C N -1.870 117.198 119.300 -0.387 0.000 2.435 303 C HA 0.012 4.472 4.460 -0.000 0.000 0.279 303 C C 1.431 176.064 174.990 -0.594 0.000 1.321 303 C CA 0.299 59.002 59.018 -0.525 0.000 1.752 303 C CB -1.528 25.719 27.740 -0.821 0.000 1.959 303 C HN 0.573 nan 8.230 nan 0.000 0.500 304 F N 0.501 120.325 119.950 -0.211 0.000 2.750 304 F HA 0.433 4.960 4.527 -0.000 0.000 0.297 304 F C 1.613 177.004 175.800 -0.682 0.000 1.138 304 F CA 0.425 58.256 58.000 -0.282 0.000 1.346 304 F CB -0.521 38.391 39.000 -0.147 0.000 0.965 304 F HN 0.310 nan 8.300 nan 0.000 0.514 305 G N -0.324 107.782 108.800 -1.156 0.000 2.352 305 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.204 305 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.204 305 G C 0.163 174.769 174.900 -0.490 0.000 1.004 305 G CA -0.641 43.730 45.100 -1.214 0.000 0.648 305 G HN 0.153 nan 8.290 nan 0.000 0.491 306 L N 2.066 123.111 121.223 -0.296 0.000 2.562 306 L HA 0.473 4.813 4.340 -0.000 0.000 0.271 306 L C 0.835 177.630 176.870 -0.125 0.000 1.167 306 L CA 0.498 55.246 54.840 -0.153 0.000 0.917 306 L CB 0.688 42.684 42.059 -0.106 0.000 1.187 306 L HN 0.525 nan 8.230 nan 0.000 0.482 307 A N 4.999 127.780 122.820 -0.065 0.000 2.337 307 A HA 0.472 4.792 4.320 -0.000 0.000 0.329 307 A C 0.834 178.419 177.584 0.001 0.000 1.146 307 A CA -0.687 51.337 52.037 -0.021 0.000 0.800 307 A CB 1.198 20.208 19.000 0.017 0.000 1.220 307 A HN 0.858 nan 8.150 nan 0.000 0.472 308 R N 0.512 121.020 120.500 0.014 0.000 2.148 308 R HA -0.140 4.200 4.340 -0.000 0.000 0.227 308 R C 1.598 177.917 176.300 0.031 0.000 1.103 308 R CA 1.854 57.970 56.100 0.026 0.000 0.983 308 R CB 0.032 30.355 30.300 0.039 0.000 0.874 308 R HN 0.965 nan 8.270 nan 0.000 0.451 309 E N -0.290 119.932 120.200 0.037 0.000 2.347 309 E HA 0.058 4.408 4.350 -0.000 0.000 0.196 309 E C 0.603 177.224 176.600 0.035 0.000 1.008 309 E CA 0.551 56.974 56.400 0.037 0.000 0.852 309 E CB 0.277 30.004 29.700 0.044 0.000 0.783 309 E HN 0.228 nan 8.360 nan 0.000 0.505 310 G N -0.198 108.625 108.800 0.038 0.000 2.423 310 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.684 310 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.684 310 G C -1.568 173.375 174.900 0.072 0.000 1.309 310 G CA -0.522 44.605 45.100 0.045 0.000 0.950 310 G HN 0.217 nan 8.290 nan 0.000 0.587 311 N N 0.044 118.797 118.700 0.088 0.000 2.494 311 N HA 0.808 5.548 4.740 -0.000 0.000 0.270 311 N C -0.684 174.939 175.510 0.189 0.000 1.285 311 N CA -0.660 52.459 53.050 0.116 0.000 0.812 311 N CB 1.942 40.450 38.487 0.036 0.000 1.557 311 N HN 1.005 nan 8.380 nan 0.000 0.487 312 H N -1.302 117.773 119.070 0.009 0.000 3.042 312 H HA 0.532 5.088 4.556 -0.000 0.000 0.346 312 H C -1.258 174.077 175.328 0.011 0.000 1.294 312 H CA -0.756 55.297 56.048 0.008 0.000 1.141 312 H CB 0.510 30.277 29.762 0.009 0.000 1.872 312 H HN 0.213 nan 8.280 nan 0.000 0.541 313 K N 0.000 120.376 120.400 -0.039 0.000 2.780 313 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 313 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 313 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543