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 3mfw_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 IDYL 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 0.000 174.637 174.600 0.061 0.000 1.055 5 S CA 0.000 58.229 58.200 0.049 0.000 1.107 5 S CB 0.000 63.219 63.200 0.032 0.000 0.593 6 R N 2.836 123.391 120.500 0.092 0.000 2.976 6 R HA 0.063 4.414 4.340 0.020 0.000 0.354 6 R C 0.057 176.418 176.300 0.102 0.000 0.794 6 R CA 0.628 56.802 56.100 0.123 0.000 1.085 6 R CB -1.245 29.184 30.300 0.216 0.000 0.896 6 R HN 0.393 nan 8.270 nan 0.000 0.393 7 T N 4.646 119.244 114.554 0.073 0.000 2.897 7 T HA 0.466 4.828 4.350 0.020 0.000 0.294 7 T C 0.836 175.561 174.700 0.041 0.000 1.004 7 T CA -0.190 61.935 62.100 0.042 0.000 1.106 7 T CB 0.910 69.805 68.868 0.045 0.000 0.949 7 T HN 0.344 nan 8.240 nan 0.000 0.520 8 I N 1.168 121.728 120.570 -0.016 0.000 2.608 8 I HA 0.592 4.774 4.170 0.020 0.000 0.295 8 I C 0.466 176.593 176.117 0.017 0.000 1.049 8 I CA -0.975 60.288 61.300 -0.061 0.000 1.063 8 I CB 2.274 40.088 38.000 -0.309 0.000 1.248 8 I HN 0.732 nan 8.210 nan 0.000 0.424 9 G N 6.698 115.534 108.800 0.061 0.000 2.660 9 G HA2 0.563 4.535 3.960 0.020 0.000 0.305 9 G HA3 0.563 4.535 3.960 0.020 0.000 0.305 9 G C -0.481 174.491 174.900 0.121 0.000 1.329 9 G CA -0.392 44.837 45.100 0.215 0.000 1.000 9 G HN 0.343 nan 8.290 nan 0.000 0.514 10 I N 2.895 123.554 120.570 0.148 0.000 2.496 10 I HA 0.266 4.448 4.170 0.020 0.000 0.285 10 I C 0.026 176.213 176.117 0.118 0.000 1.080 10 I CA -0.025 61.323 61.300 0.079 0.000 1.404 10 I CB 0.824 38.843 38.000 0.032 0.000 1.403 10 I HN 0.266 nan 8.210 nan 0.000 0.539 11 I N 4.856 125.458 120.570 0.053 0.000 2.447 11 I HA 0.379 4.561 4.170 0.020 0.000 0.287 11 I C 0.556 176.703 176.117 0.050 0.000 1.023 11 I CA -0.490 60.837 61.300 0.046 0.000 1.083 11 I CB 2.101 40.100 38.000 -0.002 0.000 1.245 11 I HN 0.616 nan 8.210 nan 0.000 0.434 12 G N 4.324 113.149 108.800 0.042 0.000 2.353 12 G HA2 0.597 4.569 3.960 0.020 0.000 0.284 12 G HA3 0.597 4.569 3.960 0.020 0.000 0.284 12 G C -0.299 174.645 174.900 0.073 0.000 1.172 12 G CA -0.337 44.792 45.100 0.049 0.000 0.854 12 G HN 0.756 nan 8.290 nan 0.000 0.485 13 A N 4.817 127.734 122.820 0.162 0.000 3.030 13 A HA 0.629 4.961 4.320 0.020 0.000 0.335 13 A C -2.430 175.421 177.584 0.446 0.000 1.089 13 A CA -1.291 50.957 52.037 0.353 0.000 0.807 13 A CB 1.195 20.409 19.000 0.356 0.000 1.099 13 A HN 0.451 nan 8.150 nan 0.000 0.474 14 P HA 0.265 nan 4.420 nan 0.000 0.263 14 P C -1.021 176.585 177.300 0.510 0.000 1.601 14 P CA 0.439 63.739 63.100 0.332 0.000 1.161 14 P CB -0.519 31.301 31.700 0.200 0.000 1.730 15 F N 2.489 122.561 119.950 0.202 0.000 2.581 15 F HA 0.371 4.909 4.527 0.018 0.000 0.311 15 F C 0.566 176.378 175.800 0.020 0.000 1.113 15 F CA -0.435 57.601 58.000 0.061 0.000 0.935 15 F CB 2.184 41.057 39.000 -0.211 0.000 1.232 15 F HN 0.099 nan 8.300 nan 0.000 0.445 16 S N 2.617 117.922 115.700 -0.657 0.000 2.733 16 S HA 0.187 4.668 4.470 0.020 0.000 0.247 16 S C 0.890 175.146 174.600 -0.573 0.000 1.043 16 S CA -0.374 57.569 58.200 -0.429 0.000 1.066 16 S CB 0.062 63.118 63.200 -0.241 0.000 1.045 16 S HN 0.521 nan 8.310 nan 0.000 0.586 17 K N 1.867 121.591 120.400 -1.127 0.000 2.504 17 K HA 0.203 4.535 4.320 0.020 0.000 0.195 17 K C 1.698 178.170 176.600 -0.213 0.000 1.036 17 K CA 0.803 56.730 56.287 -0.601 0.000 0.984 17 K CB -0.840 31.320 32.500 -0.567 0.000 0.788 17 K HN 0.550 nan 8.250 nan 0.000 0.488 18 G N 1.358 110.103 108.800 -0.091 0.000 2.776 18 G HA2 -0.132 3.840 3.960 0.020 0.000 0.209 18 G HA3 -0.132 3.840 3.960 0.020 0.000 0.209 18 G C 0.364 175.202 174.900 -0.103 0.000 1.145 18 G CA 0.361 45.511 45.100 0.083 0.000 0.791 18 G HN 0.410 nan 8.290 nan 0.000 0.530 19 Q N -2.419 117.228 119.800 -0.254 0.000 2.648 19 Q HA 0.501 4.853 4.340 0.020 0.000 0.300 19 Q C -2.749 173.121 176.000 -0.216 0.000 0.954 19 Q CA -1.502 54.071 55.803 -0.383 0.000 0.757 19 Q CB 1.072 29.298 28.738 -0.853 0.000 1.482 19 Q HN -0.108 nan 8.270 nan 0.000 0.437 20 P HA 0.067 nan 4.420 nan 0.000 0.224 20 P C -0.630 176.620 177.300 -0.084 0.000 1.157 20 P CA 0.568 63.612 63.100 -0.094 0.000 0.799 20 P CB 0.367 32.034 31.700 -0.054 0.000 0.809 21 R N 0.211 120.660 120.500 -0.085 0.000 2.216 21 R HA 0.336 4.688 4.340 0.020 0.000 0.332 21 R C 1.590 177.852 176.300 -0.063 0.000 1.056 21 R CA 0.004 56.071 56.100 -0.054 0.000 0.901 21 R CB 0.338 30.621 30.300 -0.029 0.000 1.039 21 R HN 0.061 nan 8.270 nan 0.000 0.456 22 G N 2.520 111.288 108.800 -0.053 0.000 2.462 22 G HA2 -0.237 3.734 3.960 0.020 0.000 0.220 22 G HA3 -0.237 3.734 3.960 0.020 0.000 0.220 22 G C 1.283 176.163 174.900 -0.033 0.000 1.121 22 G CA 0.695 45.762 45.100 -0.054 0.000 0.758 22 G HN 0.733 nan 8.290 nan 0.000 0.559 23 G N -0.082 108.710 108.800 -0.014 0.000 2.679 23 G HA2 -0.005 3.967 3.960 0.020 0.000 0.212 23 G HA3 -0.005 3.967 3.960 0.020 0.000 0.212 23 G C 1.523 176.431 174.900 0.013 0.000 1.137 23 G CA 0.659 45.760 45.100 0.003 0.000 0.787 23 G HN 0.341 nan 8.290 nan 0.000 0.534 24 V N 0.997 120.916 119.914 0.009 0.000 2.867 24 V HA -0.140 3.992 4.120 0.020 0.000 0.260 24 V C 2.462 178.584 176.094 0.048 0.000 1.099 24 V CA 2.257 64.576 62.300 0.032 0.000 1.122 24 V CB -0.307 31.535 31.823 0.032 0.000 0.708 24 V HN 0.694 nan 8.190 nan 0.000 0.490 25 E N -0.262 119.958 120.200 0.032 0.000 2.333 25 E HA -0.190 4.172 4.350 0.020 0.000 0.198 25 E C 1.617 178.259 176.600 0.070 0.000 1.007 25 E CA 1.089 57.530 56.400 0.068 0.000 0.845 25 E CB -0.169 29.560 29.700 0.048 0.000 0.766 25 E HN 0.661 nan 8.360 nan 0.000 0.507 26 E N 0.801 121.030 120.200 0.049 0.000 2.481 26 E HA -0.010 4.352 4.350 0.020 0.000 0.195 26 E C 2.061 178.689 176.600 0.048 0.000 1.047 26 E CA 0.603 57.030 56.400 0.044 0.000 0.867 26 E CB -0.133 29.586 29.700 0.033 0.000 0.858 26 E HN 0.395 nan 8.360 nan 0.000 0.513 27 G N 2.893 111.728 108.800 0.058 0.000 2.476 27 G HA2 -0.232 3.740 3.960 0.020 0.000 0.218 27 G HA3 -0.232 3.740 3.960 0.020 0.000 0.218 27 G C -0.720 174.211 174.900 0.053 0.000 1.164 27 G CA 0.535 45.669 45.100 0.057 0.000 0.768 27 G HN 0.307 nan 8.290 nan 0.000 0.560 28 P HA -0.055 nan 4.420 nan 0.000 0.215 28 P C 2.071 179.391 177.300 0.033 0.000 1.153 28 P CA 1.761 64.891 63.100 0.050 0.000 0.853 28 P CB -0.190 31.546 31.700 0.060 0.000 0.788 29 T N -0.854 113.720 114.554 0.034 0.000 2.708 29 T HA -0.093 4.269 4.350 0.020 0.000 0.266 29 T C 1.787 176.499 174.700 0.020 0.000 1.037 29 T CA 1.446 63.560 62.100 0.023 0.000 1.146 29 T CB -0.957 67.926 68.868 0.024 0.000 0.865 29 T HN -0.106 nan 8.240 nan 0.000 0.435 30 V N 1.403 121.332 119.914 0.025 0.000 2.453 30 V HA -0.047 4.085 4.120 0.020 0.000 0.247 30 V C 2.466 178.572 176.094 0.020 0.000 1.048 30 V CA 1.215 63.529 62.300 0.023 0.000 1.049 30 V CB -0.780 31.060 31.823 0.028 0.000 0.672 30 V HN 0.396 nan 8.190 nan 0.000 0.457 31 L N -0.472 120.764 121.223 0.022 0.000 2.017 31 L HA -0.171 4.181 4.340 0.020 0.000 0.208 31 L C 2.844 179.718 176.870 0.006 0.000 1.073 31 L CA 1.736 56.585 54.840 0.015 0.000 0.745 31 L CB -0.600 41.469 42.059 0.016 0.000 0.894 31 L HN 0.197 nan 8.230 nan 0.000 0.432 32 R N 0.105 120.608 120.500 0.006 0.000 2.081 32 R HA -0.193 4.159 4.340 0.020 0.000 0.235 32 R C 2.283 178.582 176.300 -0.002 0.000 1.131 32 R CA 1.307 57.405 56.100 -0.002 0.000 0.960 32 R CB -0.211 30.088 30.300 -0.002 0.000 0.856 32 R HN 0.216 nan 8.270 nan 0.000 0.436 33 K N 0.318 120.721 120.400 0.003 0.000 2.362 33 K HA -0.041 4.291 4.320 0.020 0.000 0.200 33 K C 1.343 177.945 176.600 0.003 0.000 1.046 33 K CA 0.997 57.286 56.287 0.003 0.000 0.952 33 K CB 0.149 32.653 32.500 0.006 0.000 0.753 33 K HN 0.124 nan 8.250 nan 0.000 0.466 34 A N -0.096 122.727 122.820 0.005 0.000 2.278 34 A HA 0.262 4.593 4.320 0.020 0.000 0.212 34 A C 1.013 178.597 177.584 0.001 0.000 1.213 34 A CA 0.471 52.512 52.037 0.006 0.000 0.840 34 A CB -0.265 18.742 19.000 0.012 0.000 0.866 34 A HN 0.404 nan 8.150 nan 0.000 0.489 35 G N -0.927 107.870 108.800 -0.005 0.000 2.142 35 G HA2 -0.224 3.748 3.960 0.020 0.000 0.225 35 G HA3 -0.224 3.748 3.960 0.020 0.000 0.225 35 G C 0.677 175.566 174.900 -0.018 0.000 1.015 35 G CA 0.462 45.555 45.100 -0.011 0.000 0.716 35 G HN 0.989 nan 8.290 nan 0.000 0.508 36 L N -0.441 120.770 121.223 -0.020 0.000 2.042 36 L HA 0.096 4.448 4.340 0.020 0.000 0.210 36 L C 2.524 179.365 176.870 -0.049 0.000 1.076 36 L CA 2.728 57.550 54.840 -0.031 0.000 0.749 36 L CB -0.327 41.715 42.059 -0.028 0.000 0.893 36 L HN 0.306 nan 8.230 nan 0.000 0.432 37 L N -0.554 120.640 121.223 -0.048 0.000 2.072 37 L HA -0.106 4.245 4.340 0.020 0.000 0.205 37 L C 2.476 179.310 176.870 -0.060 0.000 1.079 37 L CA 1.387 56.188 54.840 -0.065 0.000 0.752 37 L CB -0.853 41.172 42.059 -0.055 0.000 0.906 37 L HN 0.228 nan 8.230 nan 0.000 0.436 38 E N -0.235 119.939 120.200 -0.043 0.000 2.106 38 E HA -0.169 4.193 4.350 0.020 0.000 0.192 38 E C 2.143 178.721 176.600 -0.037 0.000 0.984 38 E CA 0.959 57.337 56.400 -0.037 0.000 0.806 38 E CB -0.151 29.533 29.700 -0.026 0.000 0.750 38 E HN 0.328 nan 8.360 nan 0.000 0.458 39 K N 0.090 120.468 120.400 -0.036 0.000 2.147 39 K HA -0.059 4.273 4.320 0.020 0.000 0.205 39 K C 1.987 178.560 176.600 -0.045 0.000 1.049 39 K CA 0.808 57.076 56.287 -0.032 0.000 0.936 39 K CB -0.101 32.384 32.500 -0.025 0.000 0.722 39 K HN 0.105 nan 8.250 nan 0.000 0.446 40 L N 0.870 122.052 121.223 -0.070 0.000 2.093 40 L HA -0.174 4.178 4.340 0.020 0.000 0.208 40 L C 2.183 179.004 176.870 -0.081 0.000 1.085 40 L CA 1.310 56.089 54.840 -0.102 0.000 0.755 40 L CB -0.233 41.712 42.059 -0.192 0.000 0.904 40 L HN 0.082 nan 8.230 nan 0.000 0.435 41 K N 0.041 120.400 120.400 -0.068 0.000 2.148 41 K HA -0.164 4.168 4.320 0.020 0.000 0.204 41 K C 1.933 178.515 176.600 -0.030 0.000 1.050 41 K CA 1.081 57.339 56.287 -0.049 0.000 0.942 41 K CB 0.015 32.488 32.500 -0.044 0.000 0.724 41 K HN 0.255 nan 8.250 nan 0.000 0.446 42 E N 0.803 120.987 120.200 -0.027 0.000 2.204 42 E HA -0.152 4.210 4.350 0.020 0.000 0.195 42 E C 0.985 177.578 176.600 -0.011 0.000 0.990 42 E CA 1.002 57.393 56.400 -0.014 0.000 0.821 42 E CB 0.160 29.852 29.700 -0.013 0.000 0.750 42 E HN 0.374 nan 8.360 nan 0.000 0.477 43 Q N 0.251 120.039 119.800 -0.020 0.000 2.681 43 Q HA 0.144 4.495 4.340 0.020 0.000 0.174 43 Q C 0.210 176.207 176.000 -0.005 0.000 1.063 43 Q CA -0.381 55.412 55.803 -0.017 0.000 0.880 43 Q CB -0.297 28.423 28.738 -0.030 0.000 3.009 43 Q HN 0.022 nan 8.270 nan 0.000 0.427 44 E N -0.189 120.015 120.200 0.006 0.000 2.515 44 E HA 0.253 4.614 4.350 0.020 0.000 0.315 44 E C -1.113 175.507 176.600 0.034 0.000 1.523 44 E CA -0.274 56.144 56.400 0.031 0.000 1.704 44 E CB -0.477 29.261 29.700 0.065 0.000 1.395 44 E HN 0.326 nan 8.360 nan 0.000 0.490 45 C N 1.747 121.046 119.300 -0.002 0.000 2.446 45 C HA 0.318 4.790 4.460 0.020 0.000 0.329 45 C C -0.745 174.221 174.990 -0.040 0.000 1.166 45 C CA -1.265 57.736 59.018 -0.029 0.000 1.341 45 C CB 0.918 28.599 27.740 -0.099 0.000 1.970 45 C HN 0.577 nan 8.230 nan 0.000 0.452 46 D N 2.644 123.027 120.400 -0.027 0.000 2.393 46 D HA 0.329 4.981 4.640 0.020 0.000 0.232 46 D C -0.531 175.739 176.300 -0.051 0.000 1.192 46 D CA 0.135 54.118 54.000 -0.029 0.000 0.882 46 D CB 0.838 41.633 40.800 -0.008 0.000 1.038 46 D HN 0.323 nan 8.370 nan 0.000 0.499 47 V N 5.622 125.496 119.914 -0.068 0.000 2.334 47 V HA 0.275 4.406 4.120 0.020 0.000 0.281 47 V C 0.186 176.236 176.094 -0.074 0.000 1.016 47 V CA -0.828 61.420 62.300 -0.087 0.000 0.832 47 V CB 1.246 33.005 31.823 -0.108 0.000 0.999 47 V HN 0.329 nan 8.190 nan 0.000 0.439 48 K N 2.762 123.128 120.400 -0.056 0.000 2.185 48 K HA 0.424 4.756 4.320 0.020 0.000 0.269 48 K C -0.557 175.992 176.600 -0.085 0.000 0.987 48 K CA -0.658 55.557 56.287 -0.120 0.000 0.865 48 K CB 1.837 34.204 32.500 -0.221 0.000 1.090 48 K HN 0.547 nan 8.250 nan 0.000 0.450 49 D N 1.950 122.276 120.400 -0.122 0.000 2.313 49 D HA 0.079 4.730 4.640 0.020 0.000 0.239 49 D C -0.214 176.018 176.300 -0.113 0.000 1.142 49 D CA -0.303 53.665 54.000 -0.054 0.000 0.847 49 D CB 0.471 41.241 40.800 -0.050 0.000 1.082 49 D HN 0.356 nan 8.370 nan 0.000 0.480 50 Y N 2.338 122.613 120.300 -0.041 0.000 2.470 50 Y HA 0.258 4.820 4.550 0.020 0.000 0.302 50 Y C 1.657 177.528 175.900 -0.047 0.000 1.194 50 Y CA 0.494 58.570 58.100 -0.040 0.000 1.271 50 Y CB 0.001 38.440 38.460 -0.035 0.000 1.092 50 Y HN 0.666 nan 8.280 nan 0.000 0.513 51 G N 0.327 109.160 108.800 0.055 0.000 2.750 51 G HA2 -0.229 3.742 3.960 0.020 0.000 0.228 51 G HA3 -0.229 3.742 3.960 0.020 0.000 0.228 51 G C -1.145 173.757 174.900 0.003 0.000 1.367 51 G CA -0.650 44.457 45.100 0.011 0.000 0.871 51 G HN 0.170 nan 8.290 nan 0.000 0.560 52 D N 0.456 120.835 120.400 -0.035 0.000 2.233 52 D HA 0.462 5.113 4.640 0.020 0.000 0.240 52 D C 1.012 177.209 176.300 -0.171 0.000 1.074 52 D CA -0.360 53.597 54.000 -0.072 0.000 0.838 52 D CB 1.320 42.087 40.800 -0.056 0.000 1.124 52 D HN 0.520 nan 8.370 nan 0.000 0.475 53 L N 3.745 124.797 121.223 -0.285 0.000 2.578 53 L HA 0.059 4.411 4.340 0.020 0.000 0.279 53 L C -1.734 174.698 176.870 -0.731 0.000 1.227 53 L CA -0.916 53.605 54.840 -0.532 0.000 0.900 53 L CB -0.124 41.477 42.059 -0.765 0.000 1.144 53 L HN 0.133 nan 8.230 nan 0.000 0.496 54 P HA 0.161 nan 4.420 nan 0.000 0.283 54 P C -1.009 176.112 177.300 -0.299 0.000 1.412 54 P CA -0.283 62.621 63.100 -0.326 0.000 0.912 54 P CB 0.256 31.860 31.700 -0.159 0.000 1.132 55 F N 2.641 122.610 119.950 0.031 0.000 2.335 55 F HA 0.443 4.982 4.527 0.021 0.000 0.365 55 F C 1.293 177.127 175.800 0.056 0.000 1.122 55 F CA -1.077 56.947 58.000 0.040 0.000 1.151 55 F CB 0.217 39.295 39.000 0.131 0.000 1.282 55 F HN 0.311 nan 8.300 nan 0.000 0.513 56 A N 2.657 125.586 122.820 0.182 0.000 2.425 56 A HA 0.119 4.451 4.320 0.020 0.000 0.242 56 A C 0.556 178.216 177.584 0.126 0.000 1.077 56 A CA -0.448 51.658 52.037 0.115 0.000 0.781 56 A CB 0.171 19.210 19.000 0.064 0.000 1.020 56 A HN 0.629 nan 8.150 nan 0.000 0.494 57 D N -0.326 120.129 120.400 0.091 0.000 2.361 57 D HA 0.300 4.952 4.640 0.020 0.000 0.239 57 D C -0.462 175.878 176.300 0.066 0.000 1.200 57 D CA 0.668 54.716 54.000 0.081 0.000 0.915 57 D CB 0.476 41.310 40.800 0.056 0.000 1.170 57 D HN 0.362 nan 8.370 nan 0.000 0.444 58 I N 2.903 123.510 120.570 0.062 0.000 2.521 58 I HA 0.115 4.296 4.170 0.020 0.000 0.277 58 I C -1.725 174.417 176.117 0.042 0.000 1.054 58 I CA -1.627 59.702 61.300 0.048 0.000 1.117 58 I CB 1.910 39.940 38.000 0.050 0.000 1.217 58 I HN 0.156 nan 8.210 nan 0.000 0.469 59 P HA -0.073 nan 4.420 nan 0.000 0.214 59 P C 0.597 177.916 177.300 0.032 0.000 1.162 59 P CA 1.142 64.260 63.100 0.030 0.000 0.879 59 P CB 0.179 31.895 31.700 0.026 0.000 0.786 60 N N 1.166 119.886 118.700 0.033 0.000 3.254 60 N HA -0.016 4.735 4.740 0.020 0.000 0.308 60 N C -0.391 175.146 175.510 0.044 0.000 1.281 60 N CA 0.328 53.400 53.050 0.036 0.000 1.212 60 N CB -0.584 37.923 38.487 0.033 0.000 1.478 60 N HN 0.039 nan 8.380 nan 0.000 0.548 61 D N 0.259 120.688 120.400 0.048 0.000 2.772 61 D HA 0.130 4.782 4.640 0.020 0.000 0.273 61 D C -0.415 175.929 176.300 0.072 0.000 1.233 61 D CA -0.202 53.834 54.000 0.061 0.000 0.984 61 D CB 0.125 40.963 40.800 0.062 0.000 1.000 61 D HN -0.029 nan 8.370 nan 0.000 0.514 62 S N 2.266 118.010 115.700 0.074 0.000 2.572 62 S HA 0.241 4.723 4.470 0.020 0.000 0.279 62 S C -2.152 172.515 174.600 0.111 0.000 1.341 62 S CA -0.875 57.372 58.200 0.078 0.000 1.043 62 S CB 0.839 64.080 63.200 0.069 0.000 0.887 62 S HN 0.393 nan 8.310 nan 0.000 0.516 63 P HA 0.060 nan 4.420 nan 0.000 0.266 63 P C -0.680 176.719 177.300 0.166 0.000 1.195 63 P CA -0.194 62.983 63.100 0.129 0.000 0.768 63 P CB 0.158 31.904 31.700 0.076 0.000 0.838 64 F N 3.894 123.896 119.950 0.087 0.000 2.375 64 F HA 0.202 4.730 4.527 0.002 0.000 0.362 64 F C 1.378 177.217 175.800 0.065 0.000 1.129 64 F CA 0.151 58.202 58.000 0.085 0.000 1.154 64 F CB 0.016 39.088 39.000 0.120 0.000 1.205 64 F HN 0.550 nan 8.300 nan 0.000 0.513 65 Q N 3.080 122.592 119.800 -0.479 0.000 1.918 65 Q HA -0.380 3.971 4.340 0.020 0.000 0.390 65 Q C 0.918 176.844 176.000 -0.124 0.000 0.761 65 Q CA 2.292 57.872 55.803 -0.372 0.000 0.885 65 Q CB -1.308 27.087 28.738 -0.572 0.000 3.219 65 Q HN 0.850 nan 8.270 nan 0.000 0.778 66 I N 0.696 121.230 120.570 -0.060 0.000 3.783 66 I HA 0.098 4.280 4.170 0.020 0.000 0.310 66 I C 0.078 176.238 176.117 0.072 0.000 1.274 66 I CA 0.078 61.383 61.300 0.008 0.000 1.294 66 I CB 0.768 38.771 38.000 0.005 0.000 1.051 66 I HN 0.180 nan 8.210 nan 0.000 0.435 67 V N 4.579 124.578 119.914 0.140 0.000 2.450 67 V HA -0.015 4.117 4.120 0.020 0.000 0.281 67 V C 0.238 176.450 176.094 0.197 0.000 1.019 67 V CA 0.157 62.583 62.300 0.210 0.000 1.062 67 V CB -0.093 31.938 31.823 0.347 0.000 0.979 67 V HN 0.219 nan 8.190 nan 0.000 0.477 68 K N 4.755 125.247 120.400 0.153 0.000 2.098 68 K HA 0.427 4.759 4.320 0.020 0.000 0.261 68 K C 0.278 176.964 176.600 0.144 0.000 0.987 68 K CA -0.877 55.485 56.287 0.125 0.000 0.916 68 K CB 0.513 33.059 32.500 0.077 0.000 1.039 68 K HN 0.566 nan 8.250 nan 0.000 0.455 69 N N 0.700 119.473 118.700 0.123 0.000 2.714 69 N HA -0.126 4.626 4.740 0.020 0.000 0.252 69 N C -1.858 173.751 175.510 0.165 0.000 1.014 69 N CA 0.469 53.592 53.050 0.121 0.000 0.735 69 N CB -0.997 37.544 38.487 0.089 0.000 0.924 69 N HN 0.580 nan 8.380 nan 0.000 0.540 70 P HA -0.135 nan 4.420 nan 0.000 0.217 70 P C 1.277 178.612 177.300 0.059 0.000 1.151 70 P CA 1.147 64.405 63.100 0.264 0.000 0.828 70 P CB 0.182 32.082 31.700 0.334 0.000 0.788 71 R N -0.047 120.472 120.500 0.031 0.000 2.115 71 R HA 0.010 4.362 4.340 0.020 0.000 0.230 71 R C 2.560 178.811 176.300 -0.083 0.000 1.111 71 R CA 1.443 57.508 56.100 -0.059 0.000 0.976 71 R CB -0.703 29.599 30.300 0.003 0.000 0.870 71 R HN 0.211 nan 8.270 nan 0.000 0.445 72 S N 0.443 116.156 115.700 0.023 0.000 2.371 72 S HA -0.067 4.415 4.470 0.020 0.000 0.224 72 S C 2.144 176.746 174.600 0.004 0.000 1.029 72 S CA 0.985 59.232 58.200 0.079 0.000 0.978 72 S CB -0.097 63.237 63.200 0.223 0.000 0.833 72 S HN 0.043 nan 8.310 nan 0.000 0.466 73 V N 1.953 121.924 119.914 0.096 0.000 2.343 73 V HA -0.121 4.011 4.120 0.020 0.000 0.247 73 V C 2.659 178.568 176.094 -0.309 0.000 1.051 73 V CA 1.946 64.259 62.300 0.022 0.000 1.036 73 V CB -1.504 30.489 31.823 0.285 0.000 0.654 73 V HN 0.586 nan 8.190 nan 0.000 0.451 74 G N -0.377 108.024 108.800 -0.664 0.000 2.440 74 G HA2 -0.322 3.650 3.960 0.020 0.000 0.218 74 G HA3 -0.322 3.650 3.960 0.020 0.000 0.218 74 G C 1.629 176.313 174.900 -0.360 0.000 1.154 74 G CA 1.217 45.730 45.100 -0.979 0.000 0.767 74 G HN 0.451 nan 8.290 nan 0.000 0.552 75 K N 0.827 121.017 120.400 -0.351 0.000 2.116 75 K HA 0.285 4.617 4.320 0.020 0.000 0.203 75 K C 2.683 179.058 176.600 -0.374 0.000 1.052 75 K CA 1.191 57.286 56.287 -0.320 0.000 0.952 75 K CB -0.496 31.887 32.500 -0.194 0.000 0.729 75 K HN 0.155 nan 8.250 nan 0.000 0.446 76 A N -0.282 122.198 122.820 -0.567 0.000 1.902 76 A HA -0.133 4.199 4.320 0.020 0.000 0.217 76 A C 2.286 179.539 177.584 -0.552 0.000 1.181 76 A CA 2.166 53.641 52.037 -0.936 0.000 0.623 76 A CB -0.803 16.848 19.000 -2.249 0.000 0.818 76 A HN 0.311 nan 8.150 nan 0.000 0.443 77 S N -1.193 114.265 115.700 -0.403 0.000 2.387 77 S HA -0.106 4.375 4.470 0.020 0.000 0.226 77 S C 1.949 176.358 174.600 -0.318 0.000 1.026 77 S CA 1.157 59.284 58.200 -0.121 0.000 0.972 77 S CB -0.186 63.139 63.200 0.207 0.000 0.814 77 S HN 0.730 nan 8.310 nan 0.000 0.477 78 E N 1.074 120.818 120.200 -0.760 0.000 2.058 78 E HA -0.243 4.119 4.350 0.020 0.000 0.194 78 E C 2.134 178.315 176.600 -0.697 0.000 0.997 78 E CA 1.337 56.844 56.400 -1.489 0.000 0.801 78 E CB -0.096 28.672 29.700 -1.553 0.000 0.746 78 E HN 0.513 nan 8.360 nan 0.000 0.450 79 Q N -0.150 119.422 119.800 -0.381 0.000 2.050 79 Q HA -0.189 4.163 4.340 0.020 0.000 0.202 79 Q C 2.352 178.300 176.000 -0.087 0.000 0.980 79 Q CA 1.401 57.107 55.803 -0.161 0.000 0.840 79 Q CB -0.146 28.609 28.738 0.028 0.000 0.898 79 Q HN 0.288 nan 8.270 nan 0.000 0.424 80 L N 0.480 121.687 121.223 -0.026 0.000 2.046 80 L HA -0.108 4.243 4.340 0.020 0.000 0.208 80 L C 2.105 178.965 176.870 -0.017 0.000 1.077 80 L CA 2.047 56.902 54.840 0.025 0.000 0.747 80 L CB -0.798 41.312 42.059 0.084 0.000 0.896 80 L HN 0.128 nan 8.230 nan 0.000 0.432 81 A N -0.430 122.350 122.820 -0.066 0.000 1.908 81 A HA -0.112 4.220 4.320 0.020 0.000 0.218 81 A C 2.353 179.914 177.584 -0.040 0.000 1.181 81 A CA 1.665 53.694 52.037 -0.014 0.000 0.627 81 A CB -1.613 17.382 19.000 -0.008 0.000 0.818 81 A HN 0.533 nan 8.150 nan 0.000 0.445 82 G N -0.474 108.263 108.800 -0.105 0.000 2.418 82 G HA2 -0.251 3.720 3.960 0.020 0.000 0.217 82 G HA3 -0.251 3.720 3.960 0.020 0.000 0.217 82 G C 1.641 176.501 174.900 -0.067 0.000 1.158 82 G CA 1.465 46.518 45.100 -0.079 0.000 0.771 82 G HN 0.499 nan 8.290 nan 0.000 0.545 83 K N 0.434 120.788 120.400 -0.078 0.000 2.097 83 K HA 0.057 4.389 4.320 0.020 0.000 0.205 83 K C 2.508 179.015 176.600 -0.154 0.000 1.050 83 K CA 0.839 57.058 56.287 -0.113 0.000 0.938 83 K CB -0.652 31.789 32.500 -0.099 0.000 0.718 83 K HN 0.184 nan 8.250 nan 0.000 0.442 84 V N 0.762 120.627 119.914 -0.082 0.000 2.358 84 V HA -0.167 3.965 4.120 0.020 0.000 0.246 84 V C 2.295 178.359 176.094 -0.049 0.000 1.047 84 V CA 1.820 64.079 62.300 -0.069 0.000 1.035 84 V CB -0.797 31.042 31.823 0.026 0.000 0.658 84 V HN 0.409 nan 8.190 nan 0.000 0.452 85 A N -0.346 122.468 122.820 -0.011 0.000 1.972 85 A HA -0.251 4.080 4.320 0.020 0.000 0.219 85 A C 2.274 179.843 177.584 -0.025 0.000 1.169 85 A CA 1.864 53.909 52.037 0.012 0.000 0.635 85 A CB -0.436 18.580 19.000 0.028 0.000 0.810 85 A HN 0.648 nan 8.150 nan 0.000 0.446 86 E N 0.006 120.167 120.200 -0.065 0.000 2.031 86 E HA -0.154 4.207 4.350 0.020 0.000 0.193 86 E C 1.883 178.421 176.600 -0.103 0.000 0.994 86 E CA 1.707 58.065 56.400 -0.070 0.000 0.800 86 E CB -0.192 29.458 29.700 -0.083 0.000 0.752 86 E HN 0.291 nan 8.360 nan 0.000 0.447 87 V N 1.617 121.377 119.914 -0.257 0.000 2.287 87 V HA -0.265 3.867 4.120 0.020 0.000 0.248 87 V C 2.458 178.506 176.094 -0.075 0.000 1.053 87 V CA 1.927 64.051 62.300 -0.294 0.000 1.027 87 V CB -0.515 31.050 31.823 -0.431 0.000 0.646 87 V HN 0.202 nan 8.190 nan 0.000 0.447 88 K N 0.343 120.719 120.400 -0.040 0.000 2.057 88 K HA -0.149 4.182 4.320 0.020 0.000 0.207 88 K C 2.102 178.740 176.600 0.064 0.000 1.049 88 K CA 1.356 57.677 56.287 0.056 0.000 0.931 88 K CB -0.470 32.110 32.500 0.134 0.000 0.714 88 K HN 0.426 nan 8.250 nan 0.000 0.440 89 K N 0.779 121.195 120.400 0.027 0.000 2.152 89 K HA -0.067 4.265 4.320 0.020 0.000 0.206 89 K C 1.286 177.912 176.600 0.044 0.000 1.048 89 K CA 1.018 57.319 56.287 0.025 0.000 0.933 89 K CB -0.046 32.462 32.500 0.012 0.000 0.721 89 K HN 0.078 nan 8.250 nan 0.000 0.447 90 N N 0.065 118.800 118.700 0.058 0.000 2.515 90 N HA -0.014 4.737 4.740 0.020 0.000 0.191 90 N C 0.498 176.056 175.510 0.081 0.000 1.182 90 N CA 0.993 54.093 53.050 0.083 0.000 0.879 90 N CB 0.609 39.183 38.487 0.146 0.000 0.984 90 N HN 0.366 nan 8.380 nan 0.000 0.453 91 G N 0.651 109.499 108.800 0.079 0.000 2.176 91 G HA2 -0.317 3.655 3.960 0.020 0.000 0.252 91 G HA3 -0.317 3.655 3.960 0.020 0.000 0.252 91 G C 0.030 174.980 174.900 0.084 0.000 1.024 91 G CA -0.068 45.083 45.100 0.085 0.000 0.755 91 G HN 0.356 nan 8.290 nan 0.000 0.507 92 R N -1.052 119.496 120.500 0.081 0.000 2.778 92 R HA 0.676 5.027 4.340 0.020 0.000 0.277 92 R C 0.391 176.721 176.300 0.050 0.000 0.977 92 R CA -1.104 55.039 56.100 0.072 0.000 0.950 92 R CB 1.442 31.798 30.300 0.093 0.000 1.165 92 R HN 0.201 nan 8.270 nan 0.000 0.474 93 I N 2.069 122.680 120.570 0.068 0.000 2.452 93 I HA 0.018 4.200 4.170 0.020 0.000 0.287 93 I C 0.415 176.547 176.117 0.025 0.000 1.079 93 I CA 0.081 61.419 61.300 0.063 0.000 1.387 93 I CB 1.060 39.192 38.000 0.220 0.000 1.404 93 I HN 0.630 nan 8.210 nan 0.000 0.522 94 S N 7.631 123.290 115.700 -0.069 0.000 2.505 94 S HA 0.392 4.873 4.470 0.020 0.000 0.276 94 S C -0.447 174.145 174.600 -0.013 0.000 1.274 94 S CA -0.782 57.373 58.200 -0.075 0.000 1.053 94 S CB 1.138 64.261 63.200 -0.129 0.000 0.919 94 S HN 0.560 nan 8.310 nan 0.000 0.490 95 L N 4.490 125.722 121.223 0.014 0.000 2.301 95 L HA 0.456 4.808 4.340 0.020 0.000 0.278 95 L C -1.157 175.734 176.870 0.035 0.000 1.022 95 L CA -0.751 54.119 54.840 0.050 0.000 0.854 95 L CB 1.056 43.135 42.059 0.033 0.000 1.226 95 L HN 0.586 nan 8.230 nan 0.000 0.429 96 V N 6.044 125.986 119.914 0.046 0.000 2.383 96 V HA 0.293 4.425 4.120 0.020 0.000 0.275 96 V C 0.237 176.372 176.094 0.068 0.000 1.036 96 V CA -0.398 61.941 62.300 0.066 0.000 0.889 96 V CB 1.553 33.436 31.823 0.099 0.000 0.985 96 V HN 0.535 nan 8.190 nan 0.000 0.459 97 L N 5.504 126.769 121.223 0.070 0.000 2.262 97 L HA 0.624 4.976 4.340 0.020 0.000 0.288 97 L C 0.948 177.877 176.870 0.098 0.000 1.035 97 L CA -0.152 54.728 54.840 0.068 0.000 0.820 97 L CB 0.919 43.010 42.059 0.053 0.000 1.204 97 L HN 0.722 nan 8.230 nan 0.000 0.424 98 G N 1.420 110.278 108.800 0.095 0.000 2.547 98 G HA2 0.633 4.605 3.960 0.020 0.000 0.291 98 G HA3 0.633 4.605 3.960 0.020 0.000 0.291 98 G C 0.085 175.054 174.900 0.116 0.000 1.211 98 G CA -0.017 45.160 45.100 0.127 0.000 0.950 98 G HN 0.930 nan 8.290 nan 0.000 0.504 99 G N -0.502 108.379 108.800 0.134 0.000 2.705 99 G HA2 0.249 4.221 3.960 0.020 0.000 0.686 99 G HA3 0.249 4.221 3.960 0.020 0.000 0.686 99 G C -0.382 174.618 174.900 0.166 0.000 1.285 99 G CA 0.176 45.387 45.100 0.185 0.000 0.800 99 G HN 1.267 nan 8.290 nan 0.000 0.611 100 D N -1.137 119.384 120.400 0.203 0.000 2.387 100 D HA 0.445 5.097 4.640 0.020 0.000 0.251 100 D C 1.076 177.570 176.300 0.324 0.000 1.141 100 D CA -0.438 53.699 54.000 0.229 0.000 0.987 100 D CB 0.691 41.596 40.800 0.175 0.000 1.116 100 D HN 0.596 nan 8.370 nan 0.000 0.491 101 H N -1.240 118.003 119.070 0.289 0.000 2.559 101 H HA -0.051 4.518 4.556 0.020 0.000 0.273 101 H C 1.556 177.067 175.328 0.305 0.000 1.000 101 H CA 0.475 56.676 56.048 0.255 0.000 1.195 101 H CB 0.373 30.283 29.762 0.247 0.000 1.368 101 H HN 0.490 nan 8.280 nan 0.000 0.592 102 S N 0.096 116.061 115.700 0.442 0.000 2.419 102 S HA -0.161 4.321 4.470 0.020 0.000 0.235 102 S C 1.946 176.709 174.600 0.271 0.000 1.019 102 S CA 0.693 59.095 58.200 0.336 0.000 0.982 102 S CB -0.494 62.897 63.200 0.319 0.000 0.789 102 S HN 0.435 nan 8.310 nan 0.000 0.490 103 L N 1.140 122.519 121.223 0.260 0.000 2.349 103 L HA -0.091 4.261 4.340 0.020 0.000 0.220 103 L C 3.005 180.016 176.870 0.236 0.000 1.130 103 L CA 0.899 55.845 54.840 0.177 0.000 0.791 103 L CB -0.822 41.338 42.059 0.169 0.000 0.918 103 L HN 0.489 nan 8.230 nan 0.000 0.444 104 A N 0.408 123.425 122.820 0.329 0.000 2.019 104 A HA -0.175 4.157 4.320 0.020 0.000 0.219 104 A C 2.184 179.931 177.584 0.272 0.000 1.164 104 A CA 1.271 53.509 52.037 0.335 0.000 0.644 104 A CB -0.549 18.709 19.000 0.430 0.000 0.805 104 A HN 0.398 nan 8.150 nan 0.000 0.449 105 I N -0.327 120.391 120.570 0.247 0.000 2.118 105 I HA -0.274 3.908 4.170 0.020 0.000 0.241 105 I C 2.736 179.026 176.117 0.288 0.000 1.070 105 I CA 1.467 62.895 61.300 0.214 0.000 1.327 105 I CB -0.886 37.208 38.000 0.157 0.000 1.034 105 I HN 0.389 nan 8.210 nan 0.000 0.405 106 G N -0.499 108.491 108.800 0.316 0.000 2.402 106 G HA2 -0.264 3.708 3.960 0.020 0.000 0.216 106 G HA3 -0.264 3.708 3.960 0.020 0.000 0.216 106 G C 1.768 176.796 174.900 0.214 0.000 1.162 106 G CA 0.989 46.264 45.100 0.291 0.000 0.777 106 G HN 0.364 nan 8.290 nan 0.000 0.539 107 S N 0.207 116.029 115.700 0.203 0.000 2.351 107 S HA -0.092 4.390 4.470 0.020 0.000 0.220 107 S C 2.399 177.120 174.600 0.202 0.000 1.035 107 S CA 1.303 59.641 58.200 0.230 0.000 1.031 107 S CB -0.298 63.085 63.200 0.305 0.000 0.928 107 S HN 0.353 nan 8.310 nan 0.000 0.433 108 I N 0.733 121.333 120.570 0.049 0.000 2.315 108 I HA -0.110 4.072 4.170 0.020 0.000 0.248 108 I C 2.538 178.702 176.117 0.079 0.000 1.117 108 I CA 0.902 62.133 61.300 -0.115 0.000 1.404 108 I CB -0.363 37.527 38.000 -0.183 0.000 1.071 108 I HN 0.266 nan 8.210 nan 0.000 0.419 109 S N 0.755 116.547 115.700 0.153 0.000 2.356 109 S HA -0.117 4.365 4.470 0.020 0.000 0.223 109 S C 2.129 176.851 174.600 0.202 0.000 1.032 109 S CA 1.446 59.760 58.200 0.190 0.000 1.005 109 S CB -0.668 62.720 63.200 0.314 0.000 0.867 109 S HN 0.630 nan 8.310 nan 0.000 0.449 110 G N 0.249 109.174 108.800 0.209 0.000 2.418 110 G HA2 -0.238 3.733 3.960 0.020 0.000 0.217 110 G HA3 -0.238 3.733 3.960 0.020 0.000 0.217 110 G C 1.134 176.162 174.900 0.212 0.000 1.158 110 G CA 0.934 46.135 45.100 0.167 0.000 0.771 110 G HN 0.643 nan 8.290 nan 0.000 0.545 111 H N 0.491 119.641 119.070 0.134 0.000 2.352 111 H HA 0.002 4.569 4.556 0.019 0.000 0.299 111 H C 2.773 178.197 175.328 0.160 0.000 1.097 111 H CA 0.861 57.015 56.048 0.176 0.000 1.311 111 H CB 0.130 30.039 29.762 0.245 0.000 1.377 111 H HN 0.366 nan 8.280 nan 0.000 0.504 112 A N 0.943 123.869 122.820 0.177 0.000 2.121 112 A HA -0.099 4.233 4.320 0.020 0.000 0.218 112 A C 2.317 179.952 177.584 0.085 0.000 1.154 112 A CA 0.629 52.711 52.037 0.076 0.000 0.679 112 A CB -0.309 18.711 19.000 0.033 0.000 0.795 112 A HN 0.423 nan 8.150 nan 0.000 0.458 113 R N -0.602 119.962 120.500 0.107 0.000 2.091 113 R HA -0.117 4.235 4.340 0.020 0.000 0.238 113 R C 1.820 178.136 176.300 0.027 0.000 1.136 113 R CA 1.767 57.910 56.100 0.071 0.000 0.959 113 R CB -0.463 29.886 30.300 0.082 0.000 0.856 113 R HN 0.433 nan 8.270 nan 0.000 0.437 114 V N -0.466 119.466 119.914 0.030 0.000 2.878 114 V HA -0.060 4.072 4.120 0.020 0.000 0.250 114 V C 0.628 176.516 176.094 -0.343 0.000 1.075 114 V CA 1.057 63.275 62.300 -0.137 0.000 1.096 114 V CB -0.264 31.503 31.823 -0.093 0.000 0.724 114 V HN 0.314 nan 8.190 nan 0.000 0.467 115 H N 0.337 119.454 119.070 0.078 0.000 2.429 115 H HA 0.242 4.810 4.556 0.019 0.000 0.231 115 H C -2.010 173.297 175.328 -0.035 0.000 1.416 115 H CA -1.377 54.684 56.048 0.022 0.000 1.443 115 H CB 1.219 30.993 29.762 0.021 0.000 1.591 115 H HN 0.240 nan 8.280 nan 0.000 0.507 116 P HA -0.091 nan 4.420 nan 0.000 0.230 116 P C 0.742 178.048 177.300 0.010 0.000 1.158 116 P CA 0.833 63.947 63.100 0.023 0.000 0.769 116 P CB 0.315 32.023 31.700 0.014 0.000 0.807 117 D N -0.185 120.231 120.400 0.027 0.000 2.336 117 D HA 0.032 4.684 4.640 0.020 0.000 0.228 117 D C 0.810 177.099 176.300 -0.018 0.000 1.120 117 D CA -0.385 53.618 54.000 0.005 0.000 0.839 117 D CB -0.937 39.873 40.800 0.018 0.000 0.932 117 D HN 0.135 nan 8.370 nan 0.000 0.509 118 L N -1.153 120.041 121.223 -0.049 0.000 2.467 118 L HA 0.646 4.997 4.340 0.020 0.000 0.270 118 L C 0.461 177.302 176.870 -0.049 0.000 1.205 118 L CA -0.397 54.384 54.840 -0.100 0.000 0.828 118 L CB 0.578 42.474 42.059 -0.272 0.000 1.101 118 L HN -0.068 nan 8.230 nan 0.000 0.479 119 G N 1.208 109.998 108.800 -0.017 0.000 2.453 119 G HA2 0.651 4.622 3.960 0.020 0.000 0.323 119 G HA3 0.651 4.622 3.960 0.020 0.000 0.323 119 G C -1.322 173.626 174.900 0.079 0.000 1.198 119 G CA -0.714 44.401 45.100 0.025 0.000 0.959 119 G HN 0.641 nan 8.290 nan 0.000 0.482 120 V N 1.974 121.948 119.914 0.098 0.000 2.495 120 V HA 0.452 4.584 4.120 0.020 0.000 0.298 120 V C -0.267 175.928 176.094 0.168 0.000 1.031 120 V CA -0.546 61.854 62.300 0.167 0.000 0.871 120 V CB 1.492 33.408 31.823 0.154 0.000 0.988 120 V HN 0.601 nan 8.190 nan 0.000 0.432 121 I N 4.408 125.100 120.570 0.204 0.000 2.362 121 I HA 0.361 4.543 4.170 0.020 0.000 0.289 121 I C -0.815 175.455 176.117 0.255 0.000 0.994 121 I CA -0.230 61.185 61.300 0.192 0.000 1.158 121 I CB 1.439 39.525 38.000 0.143 0.000 1.315 121 I HN 0.625 nan 8.210 nan 0.000 0.451 122 W N 7.980 129.302 121.300 0.036 0.000 2.336 122 W HA 0.546 5.218 4.660 0.021 0.000 0.315 122 W C -1.735 174.856 176.519 0.120 0.000 1.016 122 W CA -0.598 56.797 57.345 0.083 0.000 1.318 122 W CB 1.591 31.031 29.460 -0.034 0.000 1.247 122 W HN 0.095 nan 8.180 nan 0.000 0.414 123 V N 6.894 126.781 119.914 -0.045 0.000 2.347 123 V HA 0.384 4.516 4.120 0.020 0.000 0.280 123 V C -0.320 175.637 176.094 -0.229 0.000 1.021 123 V CA -0.003 62.181 62.300 -0.194 0.000 0.847 123 V CB 1.322 32.771 31.823 -0.624 0.000 0.990 123 V HN 0.468 nan 8.190 nan 0.000 0.444 124 D N 3.009 123.412 120.400 0.005 0.000 2.722 124 D HA 0.365 5.017 4.640 0.020 0.000 0.231 124 D C 0.362 176.685 176.300 0.040 0.000 1.218 124 D CA 0.012 54.075 54.000 0.105 0.000 0.753 124 D CB 2.304 43.358 40.800 0.423 0.000 1.471 124 D HN 0.444 nan 8.370 nan 0.000 0.455 125 A N 1.846 124.598 122.820 -0.113 0.000 2.119 125 A HA 0.068 4.400 4.320 0.020 0.000 0.216 125 A C 0.344 177.643 177.584 -0.475 0.000 1.152 125 A CA 1.082 52.925 52.037 -0.323 0.000 0.708 125 A CB -0.377 18.334 19.000 -0.482 0.000 0.805 125 A HN 0.543 nan 8.150 nan 0.000 0.460 126 H N -2.147 116.968 119.070 0.076 0.000 2.573 126 H HA 0.395 4.963 4.556 0.020 0.000 0.351 126 H C 1.308 176.619 175.328 -0.028 0.000 1.163 126 H CA 0.088 56.145 56.048 0.014 0.000 1.205 126 H CB 1.339 31.119 29.762 0.029 0.000 1.605 126 H HN 0.146 nan 8.280 nan 0.000 0.525 127 T N -2.274 112.205 114.554 -0.125 0.000 3.023 127 T HA -0.054 4.308 4.350 0.020 0.000 0.266 127 T C 0.236 174.799 174.700 -0.228 0.000 1.093 127 T CA 0.483 62.303 62.100 -0.467 0.000 1.129 127 T CB -0.178 68.317 68.868 -0.621 0.000 0.899 127 T HN 0.700 nan 8.240 nan 0.000 0.491 128 D N 0.111 120.476 120.400 -0.058 0.000 2.772 128 D HA -0.140 4.512 4.640 0.020 0.000 0.233 128 D C 0.087 176.307 176.300 -0.135 0.000 1.143 128 D CA 0.410 54.380 54.000 -0.051 0.000 0.700 128 D CB -1.621 39.227 40.800 0.080 0.000 1.076 128 D HN 0.587 nan 8.370 nan 0.000 0.430 129 I N -0.862 119.632 120.570 -0.127 0.000 3.947 129 I HA 0.020 4.202 4.170 0.020 0.000 0.327 129 I C 0.294 176.356 176.117 -0.091 0.000 1.519 129 I CA -0.294 60.931 61.300 -0.126 0.000 1.122 129 I CB 0.174 38.099 38.000 -0.124 0.000 1.146 129 I HN -0.106 nan 8.210 nan 0.000 0.442 130 N N 2.162 120.826 118.700 -0.060 0.000 2.441 130 N HA 0.033 4.785 4.740 0.020 0.000 0.251 130 N C 0.287 175.752 175.510 -0.075 0.000 1.242 130 N CA 0.633 53.655 53.050 -0.047 0.000 0.898 130 N CB 0.886 39.366 38.487 -0.012 0.000 1.100 130 N HN 0.259 nan 8.380 nan 0.000 0.443 131 T N -1.382 113.113 114.554 -0.098 0.000 2.881 131 T HA 0.334 4.696 4.350 0.020 0.000 0.278 131 T C -1.859 172.782 174.700 -0.099 0.000 0.982 131 T CA -1.712 60.282 62.100 -0.176 0.000 0.989 131 T CB 1.598 70.356 68.868 -0.183 0.000 1.058 131 T HN 0.140 nan 8.240 nan 0.000 0.529 132 P HA 0.039 nan 4.420 nan 0.000 0.222 132 P C 1.035 178.380 177.300 0.075 0.000 1.142 132 P CA 0.912 64.039 63.100 0.045 0.000 0.788 132 P CB -0.051 31.696 31.700 0.078 0.000 0.767 133 L N -2.333 118.899 121.223 0.015 0.000 2.590 133 L HA 0.105 4.457 4.340 0.020 0.000 0.227 133 L C 1.921 178.784 176.870 -0.012 0.000 1.099 133 L CA 1.088 55.933 54.840 0.009 0.000 0.872 133 L CB -0.711 41.347 42.059 -0.001 0.000 1.088 133 L HN 0.075 nan 8.230 nan 0.000 0.479 134 T N -5.341 109.200 114.554 -0.021 0.000 3.014 134 T HA -0.016 4.346 4.350 0.020 0.000 0.250 134 T C 1.093 175.788 174.700 -0.008 0.000 1.060 134 T CA 0.006 62.093 62.100 -0.022 0.000 1.040 134 T CB -0.133 68.719 68.868 -0.027 0.000 0.971 134 T HN 0.033 nan 8.240 nan 0.000 0.497 135 T N 2.871 117.428 114.554 0.006 0.000 2.934 135 T HA 0.177 4.539 4.350 0.020 0.000 0.306 135 T C 1.452 176.163 174.700 0.019 0.000 1.042 135 T CA 0.825 62.938 62.100 0.022 0.000 1.145 135 T CB 0.709 69.608 68.868 0.051 0.000 0.982 135 T HN 0.548 nan 8.240 nan 0.000 0.544 136 T N 0.790 115.355 114.554 0.018 0.000 3.037 136 T HA 0.053 4.415 4.350 0.020 0.000 0.252 136 T C 2.094 176.809 174.700 0.025 0.000 1.073 136 T CA 0.582 62.691 62.100 0.014 0.000 1.091 136 T CB -0.035 68.838 68.868 0.008 0.000 0.935 136 T HN 0.606 nan 8.240 nan 0.000 0.488 137 S N 0.726 116.449 115.700 0.038 0.000 2.483 137 S HA 0.452 4.934 4.470 0.020 0.000 0.221 137 S C 2.103 176.738 174.600 0.058 0.000 1.030 137 S CA 0.595 58.824 58.200 0.047 0.000 0.925 137 S CB -0.491 62.745 63.200 0.060 0.000 0.795 137 S HN 1.077 nan 8.310 nan 0.000 0.511 138 G N 1.787 110.632 108.800 0.074 0.000 2.179 138 G HA2 -0.224 3.748 3.960 0.020 0.000 0.260 138 G HA3 -0.224 3.748 3.960 0.020 0.000 0.260 138 G C -0.311 174.660 174.900 0.117 0.000 0.977 138 G CA 0.070 45.227 45.100 0.094 0.000 0.641 138 G HN 0.552 nan 8.290 nan 0.000 0.533 139 N N 0.310 119.087 118.700 0.128 0.000 2.444 139 N HA 0.438 5.189 4.740 0.020 0.000 0.271 139 N C 1.403 177.052 175.510 0.231 0.000 1.069 139 N CA -0.386 52.758 53.050 0.155 0.000 0.965 139 N CB 1.430 40.009 38.487 0.155 0.000 1.092 139 N HN 0.145 nan 8.380 nan 0.000 0.476 140 L N 1.515 122.870 121.223 0.219 0.000 2.456 140 L HA -0.117 4.235 4.340 0.020 0.000 0.224 140 L C 1.951 179.003 176.870 0.303 0.000 1.148 140 L CA 0.849 55.834 54.840 0.241 0.000 0.825 140 L CB -0.409 41.792 42.059 0.238 0.000 0.937 140 L HN 0.713 nan 8.230 nan 0.000 0.450 141 H N -2.969 116.194 119.070 0.155 0.000 2.546 141 H HA 0.046 4.613 4.556 0.019 0.000 0.277 141 H C 1.825 177.254 175.328 0.168 0.000 1.004 141 H CA 0.545 56.708 56.048 0.191 0.000 1.231 141 H CB -0.006 29.873 29.762 0.194 0.000 1.382 141 H HN 0.178 nan 8.280 nan 0.000 0.580 142 G N 0.058 108.941 108.800 0.139 0.000 3.042 142 G HA2 0.007 3.979 3.960 0.020 0.000 0.212 142 G HA3 0.007 3.979 3.960 0.020 0.000 0.212 142 G C 0.974 175.903 174.900 0.049 0.000 1.166 142 G CA -0.220 44.877 45.100 -0.004 0.000 0.767 142 G HN 0.480 nan 8.290 nan 0.000 0.546 143 Q N -0.334 119.537 119.800 0.118 0.000 2.164 143 Q HA 0.079 4.430 4.340 0.020 0.000 0.226 143 Q C -1.045 175.060 176.000 0.177 0.000 0.813 143 Q CA -0.657 55.224 55.803 0.130 0.000 0.978 143 Q CB 0.951 29.831 28.738 0.237 0.000 1.149 143 Q HN 0.293 nan 8.270 nan 0.000 0.489 144 P HA -0.118 nan 4.420 nan 0.000 0.217 144 P C 1.375 178.725 177.300 0.082 0.000 1.150 144 P CA 1.076 64.284 63.100 0.180 0.000 0.832 144 P CB 0.148 31.996 31.700 0.247 0.000 0.787 145 V N 1.130 120.962 119.914 -0.137 0.000 2.626 145 V HA -0.183 3.949 4.120 0.020 0.000 0.252 145 V C 2.855 178.870 176.094 -0.132 0.000 1.067 145 V CA 2.269 64.419 62.300 -0.249 0.000 1.081 145 V CB -1.642 29.883 31.823 -0.498 0.000 0.686 145 V HN 0.303 nan 8.190 nan 0.000 0.468 146 S N -0.259 115.377 115.700 -0.108 0.000 2.406 146 S HA -0.108 4.374 4.470 0.020 0.000 0.228 146 S C 1.819 176.267 174.600 -0.253 0.000 1.020 146 S CA 1.042 59.127 58.200 -0.193 0.000 0.965 146 S CB -0.671 62.374 63.200 -0.258 0.000 0.798 146 S HN 0.473 nan 8.310 nan 0.000 0.488 147 F N 1.543 121.381 119.950 -0.185 0.000 2.407 147 F HA 0.282 4.820 4.527 0.019 0.000 0.299 147 F C 1.948 177.645 175.800 -0.171 0.000 1.097 147 F CA 0.678 58.548 58.000 -0.216 0.000 1.422 147 F CB -0.241 38.599 39.000 -0.265 0.000 1.067 147 F HN 0.192 nan 8.300 nan 0.000 0.539 148 L N -0.973 120.264 121.223 0.023 0.000 2.354 148 L HA 0.081 4.433 4.340 0.020 0.000 0.212 148 L C 0.552 177.390 176.870 -0.054 0.000 1.091 148 L CA 0.123 54.955 54.840 -0.013 0.000 0.828 148 L CB -0.093 41.961 42.059 -0.008 0.000 0.973 148 L HN -0.062 nan 8.230 nan 0.000 0.461 149 L N 0.680 121.853 121.223 -0.083 0.000 2.319 149 L HA 0.104 4.455 4.340 0.020 0.000 0.280 149 L C 1.271 178.092 176.870 -0.081 0.000 1.099 149 L CA -0.056 54.733 54.840 -0.085 0.000 0.828 149 L CB 1.341 43.341 42.059 -0.098 0.000 1.150 149 L HN 0.081 nan 8.230 nan 0.000 0.442 150 K N 1.884 122.246 120.400 -0.064 0.000 2.103 150 K HA -0.195 4.137 4.320 0.020 0.000 0.207 150 K C 1.272 177.834 176.600 -0.064 0.000 1.048 150 K CA 1.507 57.759 56.287 -0.059 0.000 0.930 150 K CB 0.121 32.594 32.500 -0.045 0.000 0.716 150 K HN 0.543 nan 8.250 nan 0.000 0.444 151 E N 0.292 120.453 120.200 -0.064 0.000 2.478 151 E HA -0.095 4.267 4.350 0.020 0.000 0.198 151 E C 0.992 177.548 176.600 -0.073 0.000 1.046 151 E CA 0.502 56.864 56.400 -0.062 0.000 0.870 151 E CB 0.162 29.827 29.700 -0.059 0.000 0.818 151 E HN 0.043 nan 8.360 nan 0.000 0.527 152 L N 0.365 121.533 121.223 -0.092 0.000 2.664 152 L HA 0.108 4.460 4.340 0.020 0.000 0.233 152 L C 0.299 177.092 176.870 -0.129 0.000 1.113 152 L CA 0.303 55.075 54.840 -0.112 0.000 0.896 152 L CB -0.125 41.851 42.059 -0.139 0.000 1.163 152 L HN -0.038 nan 8.230 nan 0.000 0.497 153 K N -0.406 119.926 120.400 -0.113 0.000 2.436 153 K HA 0.387 4.719 4.320 0.020 0.000 0.282 153 K C 0.901 177.448 176.600 -0.088 0.000 1.044 153 K CA 0.838 57.059 56.287 -0.110 0.000 1.028 153 K CB 0.147 32.595 32.500 -0.087 0.000 0.919 153 K HN 0.134 nan 8.250 nan 0.000 0.474 154 G N 2.979 111.724 108.800 -0.092 0.000 2.352 154 G HA2 -0.221 3.751 3.960 0.020 0.000 0.204 154 G HA3 -0.221 3.751 3.960 0.020 0.000 0.204 154 G C 0.789 175.647 174.900 -0.070 0.000 1.004 154 G CA 0.059 45.119 45.100 -0.067 0.000 0.648 154 G HN 0.542 nan 8.290 nan 0.000 0.491 155 K N 0.675 121.018 120.400 -0.095 0.000 2.358 155 K HA 0.452 4.784 4.320 0.020 0.000 0.197 155 K C 0.705 177.218 176.600 -0.146 0.000 1.025 155 K CA -0.132 56.097 56.287 -0.096 0.000 1.104 155 K CB 0.065 32.512 32.500 -0.089 0.000 0.855 155 K HN 0.365 nan 8.250 nan 0.000 0.531 156 I N 4.043 124.497 120.570 -0.193 0.000 2.297 156 I HA 0.233 4.414 4.170 0.020 0.000 0.291 156 I C -2.005 173.995 176.117 -0.195 0.000 1.033 156 I CA -2.242 58.885 61.300 -0.289 0.000 1.253 156 I CB 0.708 38.441 38.000 -0.444 0.000 1.396 156 I HN -0.019 nan 8.210 nan 0.000 0.476 157 P HA 0.161 nan 4.420 nan 0.000 0.274 157 P C -0.615 176.588 177.300 -0.162 0.000 1.256 157 P CA -0.455 62.617 63.100 -0.048 0.000 0.795 157 P CB 0.989 32.788 31.700 0.165 0.000 1.038 158 D N 0.304 120.642 120.400 -0.103 0.000 2.359 158 D HA 0.173 4.825 4.640 0.020 0.000 0.250 158 D C -0.233 175.853 176.300 -0.356 0.000 1.264 158 D CA 0.184 54.104 54.000 -0.133 0.000 0.911 158 D CB 0.109 40.894 40.800 -0.024 0.000 1.056 158 D HN -0.016 nan 8.370 nan 0.000 0.499 159 V N 4.778 124.461 119.914 -0.385 0.000 2.439 159 V HA 0.259 4.390 4.120 0.020 0.000 0.282 159 V C -2.000 174.090 176.094 -0.006 0.000 1.039 159 V CA -1.935 60.036 62.300 -0.548 0.000 0.913 159 V CB 1.454 33.059 31.823 -0.363 0.000 0.983 159 V HN 0.314 nan 8.190 nan 0.000 0.460 160 P HA 0.220 nan 4.420 nan 0.000 0.261 160 P C 0.977 178.309 177.300 0.053 0.000 1.183 160 P CA 1.464 64.613 63.100 0.082 0.000 0.761 160 P CB 0.518 32.287 31.700 0.116 0.000 0.785 161 G N 1.859 110.653 108.800 -0.010 0.000 2.232 161 G HA2 -0.274 3.698 3.960 0.020 0.000 0.226 161 G HA3 -0.274 3.698 3.960 0.020 0.000 0.226 161 G C 0.392 175.114 174.900 -0.297 0.000 0.996 161 G CA -0.371 44.606 45.100 -0.206 0.000 0.626 161 G HN 0.458 nan 8.290 nan 0.000 0.509 162 F N 2.029 121.996 119.950 0.029 0.000 2.698 162 F HA 0.289 4.825 4.527 0.016 0.000 0.304 162 F C 2.074 177.731 175.800 -0.239 0.000 1.108 162 F CA 0.605 58.503 58.000 -0.171 0.000 1.263 162 F CB 0.829 39.706 39.000 -0.206 0.000 1.013 162 F HN 0.171 nan 8.300 nan 0.000 0.532 163 S N 0.103 115.859 115.700 0.094 0.000 2.442 163 S HA -0.190 4.292 4.470 0.020 0.000 0.236 163 S C 1.673 176.303 174.600 0.051 0.000 1.007 163 S CA 0.734 58.971 58.200 0.062 0.000 0.965 163 S CB -0.691 62.566 63.200 0.094 0.000 0.773 163 S HN 0.709 nan 8.310 nan 0.000 0.504 164 W N 1.721 123.047 121.300 0.043 0.000 2.937 164 W HA 0.375 5.048 4.660 0.022 0.000 0.245 164 W C -0.434 176.119 176.519 0.057 0.000 1.306 164 W CA -0.530 56.833 57.345 0.031 0.000 1.470 164 W CB -0.999 28.461 29.460 0.000 0.000 1.132 164 W HN -0.030 nan 8.180 nan 0.000 0.675 165 V N 2.939 122.420 119.914 -0.721 0.000 2.530 165 V HA 0.257 4.389 4.120 0.020 0.000 0.282 165 V C 0.195 176.138 176.094 -0.252 0.000 1.048 165 V CA 0.464 62.314 62.300 -0.751 0.000 0.997 165 V CB 1.122 32.497 31.823 -0.746 0.000 0.987 165 V HN -0.064 nan 8.190 nan 0.000 0.477 166 T N 6.747 121.215 114.554 -0.143 0.000 2.840 166 T HA 0.412 4.774 4.350 0.020 0.000 0.287 166 T C -2.666 172.000 174.700 -0.056 0.000 0.991 166 T CA -1.100 60.960 62.100 -0.067 0.000 0.964 166 T CB 1.754 70.613 68.868 -0.015 0.000 0.954 166 T HN 0.460 nan 8.240 nan 0.000 0.438 167 P HA 0.104 nan 4.420 nan 0.000 0.260 167 P C 0.701 177.982 177.300 -0.032 0.000 1.185 167 P CA -0.218 62.852 63.100 -0.050 0.000 0.763 167 P CB 0.017 31.678 31.700 -0.065 0.000 0.776 168 C N 3.099 122.386 119.300 -0.022 0.000 3.403 168 C HA 0.420 4.892 4.460 0.020 0.000 0.317 168 C C 0.766 175.744 174.990 -0.020 0.000 1.346 168 C CA -0.494 58.518 59.018 -0.010 0.000 1.743 168 C CB -0.725 27.021 27.740 0.010 0.000 2.308 168 C HN 0.541 nan 8.230 nan 0.000 0.675 169 I N 0.171 120.723 120.570 -0.030 0.000 2.828 169 I HA 0.648 4.829 4.170 0.020 0.000 0.302 169 I C -0.650 175.443 176.117 -0.040 0.000 1.101 169 I CA -0.871 60.409 61.300 -0.033 0.000 1.031 169 I CB 1.331 39.310 38.000 -0.035 0.000 1.231 169 I HN 0.003 nan 8.210 nan 0.000 0.427 170 S N 2.909 118.588 115.700 -0.035 0.000 2.632 170 S HA 0.586 5.068 4.470 0.020 0.000 0.271 170 S C 1.425 176.007 174.600 -0.031 0.000 1.260 170 S CA -0.018 58.160 58.200 -0.035 0.000 1.010 170 S CB 1.586 64.768 63.200 -0.031 0.000 0.965 170 S HN 0.934 nan 8.310 nan 0.000 0.534 171 A N 2.031 124.833 122.820 -0.031 0.000 1.986 171 A HA -0.194 4.137 4.320 0.020 0.000 0.220 171 A C 1.964 179.563 177.584 0.025 0.000 1.171 171 A CA 1.898 53.923 52.037 -0.020 0.000 0.640 171 A CB -0.703 18.282 19.000 -0.025 0.000 0.811 171 A HN 0.875 nan 8.150 nan 0.000 0.451 172 K N -1.240 119.173 120.400 0.023 0.000 2.504 172 K HA -0.064 4.268 4.320 0.020 0.000 0.195 172 K C -0.357 176.280 176.600 0.061 0.000 1.036 172 K CA 1.364 57.684 56.287 0.054 0.000 0.984 172 K CB 0.015 32.503 32.500 -0.020 0.000 0.788 172 K HN 0.240 nan 8.250 nan 0.000 0.488 173 D N 0.955 121.382 120.400 0.045 0.000 2.571 173 D HA 0.224 4.875 4.640 0.020 0.000 0.239 173 D C -0.625 175.713 176.300 0.064 0.000 1.267 173 D CA -0.088 53.934 54.000 0.036 0.000 0.823 173 D CB 0.555 41.349 40.800 -0.009 0.000 1.056 173 D HN 0.284 nan 8.370 nan 0.000 0.494 174 I N 0.483 121.101 120.570 0.081 0.000 2.647 174 I HA 0.354 4.536 4.170 0.020 0.000 0.295 174 I C -1.520 174.609 176.117 0.020 0.000 1.078 174 I CA -0.814 60.489 61.300 0.005 0.000 1.048 174 I CB 2.447 40.355 38.000 -0.154 0.000 1.239 174 I HN -0.405 nan 8.210 nan 0.000 0.421 175 V N 7.066 126.996 119.914 0.027 0.000 2.487 175 V HA 0.391 4.523 4.120 0.020 0.000 0.298 175 V C -1.062 175.081 176.094 0.082 0.000 1.028 175 V CA -0.524 61.816 62.300 0.066 0.000 0.860 175 V CB 1.650 33.582 31.823 0.182 0.000 0.991 175 V HN 0.507 nan 8.190 nan 0.000 0.427 176 Y N 4.680 125.107 120.300 0.212 0.000 2.310 176 Y HA 0.654 5.215 4.550 0.019 0.000 0.326 176 Y C 0.268 176.346 175.900 0.297 0.000 1.151 176 Y CA -0.580 57.673 58.100 0.255 0.000 1.195 176 Y CB 1.306 39.874 38.460 0.180 0.000 1.210 176 Y HN 0.426 nan 8.280 nan 0.000 0.483 177 I N 1.425 122.247 120.570 0.420 0.000 2.499 177 I HA 0.502 4.684 4.170 0.020 0.000 0.288 177 I C 0.488 176.721 176.117 0.193 0.000 1.048 177 I CA -0.419 61.061 61.300 0.299 0.000 1.062 177 I CB 2.125 40.233 38.000 0.180 0.000 1.238 177 I HN 0.782 nan 8.210 nan 0.000 0.426 178 G N 5.051 113.951 108.800 0.167 0.000 2.211 178 G HA2 -0.161 3.811 3.960 0.020 0.000 0.201 178 G HA3 -0.161 3.811 3.960 0.020 0.000 0.201 178 G C 0.119 175.046 174.900 0.046 0.000 0.997 178 G CA -0.744 44.404 45.100 0.081 0.000 0.652 178 G HN 0.440 nan 8.290 nan 0.000 0.500 179 L N 0.798 122.055 121.223 0.056 0.000 2.578 179 L HA 0.326 4.677 4.340 0.020 0.000 0.279 179 L C 1.701 178.540 176.870 -0.052 0.000 1.227 179 L CA 1.257 56.072 54.840 -0.042 0.000 0.900 179 L CB 0.303 42.305 42.059 -0.096 0.000 1.144 179 L HN 0.581 nan 8.230 nan 0.000 0.496 180 R N 0.041 120.477 120.500 -0.107 0.000 2.433 180 R HA 0.201 4.553 4.340 0.020 0.000 0.322 180 R C -0.710 175.534 176.300 -0.093 0.000 0.808 180 R CA -0.455 55.597 56.100 -0.081 0.000 1.046 180 R CB 0.227 30.496 30.300 -0.051 0.000 1.740 180 R HN 0.436 nan 8.270 nan 0.000 0.490 181 D N 1.471 121.799 120.400 -0.119 0.000 2.517 181 D HA 0.230 4.882 4.640 0.020 0.000 0.263 181 D C -1.330 174.981 176.300 0.018 0.000 1.233 181 D CA -0.319 53.664 54.000 -0.028 0.000 0.849 181 D CB 1.661 42.489 40.800 0.047 0.000 1.261 181 D HN 0.013 nan 8.370 nan 0.000 0.516 182 V N 2.657 122.544 119.914 -0.044 0.000 2.417 182 V HA 0.363 4.495 4.120 0.020 0.000 0.291 182 V C 0.317 176.388 176.094 -0.038 0.000 1.024 182 V CA -0.919 61.345 62.300 -0.060 0.000 0.861 182 V CB 1.798 33.544 31.823 -0.127 0.000 0.985 182 V HN 0.307 nan 8.190 nan 0.000 0.436 183 D N 5.644 126.034 120.400 -0.017 0.000 2.361 183 D HA 0.183 4.835 4.640 0.020 0.000 0.239 183 D C -1.511 174.792 176.300 0.005 0.000 1.200 183 D CA -1.533 52.462 54.000 -0.008 0.000 0.915 183 D CB 1.046 41.844 40.800 -0.004 0.000 1.170 183 D HN 0.240 nan 8.370 nan 0.000 0.444 184 P HA -0.083 nan 4.420 nan 0.000 0.215 184 P C 1.409 178.754 177.300 0.076 0.000 1.157 184 P CA 1.457 64.580 63.100 0.038 0.000 0.868 184 P CB 0.158 31.862 31.700 0.007 0.000 0.788 185 G N 0.020 108.840 108.800 0.034 0.000 2.440 185 G HA2 -0.279 3.692 3.960 0.020 0.000 0.218 185 G HA3 -0.279 3.692 3.960 0.020 0.000 0.218 185 G C 1.499 176.441 174.900 0.070 0.000 1.154 185 G CA 0.751 45.874 45.100 0.038 0.000 0.767 185 G HN 0.284 nan 8.290 nan 0.000 0.552 186 E N -0.759 119.456 120.200 0.026 0.000 2.110 186 E HA -0.141 4.221 4.350 0.020 0.000 0.193 186 E C 2.150 178.735 176.600 -0.026 0.000 0.988 186 E CA 0.627 57.014 56.400 -0.022 0.000 0.804 186 E CB -0.269 29.395 29.700 -0.059 0.000 0.745 186 E HN 0.607 nan 8.360 nan 0.000 0.458 187 H N -0.468 118.554 119.070 -0.080 0.000 2.389 187 H HA -0.163 4.405 4.556 0.019 0.000 0.299 187 H C 2.001 177.298 175.328 -0.052 0.000 1.081 187 H CA 1.398 57.377 56.048 -0.114 0.000 1.345 187 H CB 0.020 29.726 29.762 -0.093 0.000 1.393 187 H HN 0.226 nan 8.280 nan 0.000 0.520 188 Y N 1.185 121.421 120.300 -0.107 0.000 2.181 188 Y HA -0.179 4.383 4.550 0.019 0.000 0.288 188 Y C 2.484 178.294 175.900 -0.150 0.000 1.146 188 Y CA 1.672 59.692 58.100 -0.134 0.000 1.164 188 Y CB -0.457 37.967 38.460 -0.060 0.000 0.982 188 Y HN 0.110 nan 8.280 nan 0.000 0.515 189 I N -0.380 120.147 120.570 -0.072 0.000 2.142 189 I HA -0.346 3.836 4.170 0.020 0.000 0.240 189 I C 2.494 178.487 176.117 -0.207 0.000 1.078 189 I CA 1.285 62.500 61.300 -0.142 0.000 1.343 189 I CB -0.565 37.402 38.000 -0.054 0.000 1.046 189 I HN 0.269 nan 8.210 nan 0.000 0.405 190 L N 0.467 121.563 121.223 -0.211 0.000 1.997 190 L HA -0.293 4.059 4.340 0.020 0.000 0.216 190 L C 2.751 179.500 176.870 -0.202 0.000 1.074 190 L CA 1.618 56.334 54.840 -0.207 0.000 0.763 190 L CB -0.515 41.335 42.059 -0.349 0.000 0.890 190 L HN 0.257 nan 8.230 nan 0.000 0.434 191 K N -0.883 119.317 120.400 -0.333 0.000 2.062 191 K HA -0.067 4.264 4.320 0.020 0.000 0.205 191 K C 2.031 178.470 176.600 -0.268 0.000 1.051 191 K CA 1.566 57.682 56.287 -0.285 0.000 0.941 191 K CB -0.718 31.541 32.500 -0.401 0.000 0.719 191 K HN 0.304 nan 8.250 nan 0.000 0.440 192 T N 2.363 116.673 114.554 -0.407 0.000 2.746 192 T HA -0.033 4.328 4.350 0.020 0.000 0.267 192 T C 1.869 176.432 174.700 -0.228 0.000 1.039 192 T CA 0.944 62.807 62.100 -0.396 0.000 1.142 192 T CB -0.082 68.376 68.868 -0.684 0.000 0.866 192 T HN 0.098 nan 8.240 nan 0.000 0.444 193 L N 0.275 121.386 121.223 -0.187 0.000 2.492 193 L HA 0.215 4.567 4.340 0.020 0.000 0.223 193 L C 1.817 178.647 176.870 -0.067 0.000 1.132 193 L CA 0.417 55.191 54.840 -0.109 0.000 0.850 193 L CB -0.654 41.350 42.059 -0.090 0.000 0.966 193 L HN 0.496 nan 8.230 nan 0.000 0.454 194 G N 1.463 110.221 108.800 -0.068 0.000 2.198 194 G HA2 -0.280 3.692 3.960 0.020 0.000 0.257 194 G HA3 -0.280 3.692 3.960 0.020 0.000 0.257 194 G C 0.136 175.044 174.900 0.014 0.000 1.042 194 G CA -0.189 44.895 45.100 -0.027 0.000 0.791 194 G HN 0.306 nan 8.290 nan 0.000 0.502 195 I N -0.015 120.574 120.570 0.033 0.000 2.556 195 I HA 0.197 4.379 4.170 0.020 0.000 0.284 195 I C 0.934 177.108 176.117 0.094 0.000 1.114 195 I CA -0.578 60.766 61.300 0.073 0.000 1.418 195 I CB 0.875 38.941 38.000 0.110 0.000 1.394 195 I HN 0.025 nan 8.210 nan 0.000 0.552 196 K N 7.582 127.946 120.400 -0.061 0.000 2.416 196 K HA 0.157 4.489 4.320 0.020 0.000 0.283 196 K C -1.196 175.329 176.600 -0.125 0.000 1.037 196 K CA 0.338 56.419 56.287 -0.344 0.000 0.995 196 K CB 0.129 32.079 32.500 -0.917 0.000 0.938 196 K HN 0.436 nan 8.250 nan 0.000 0.475 197 Y N 1.368 121.456 120.300 -0.354 0.000 2.571 197 Y HA 0.604 5.166 4.550 0.020 0.000 0.341 197 Y C -1.414 174.162 175.900 -0.541 0.000 1.076 197 Y CA -1.518 56.474 58.100 -0.180 0.000 1.029 197 Y CB 1.034 39.490 38.460 -0.007 0.000 1.308 197 Y HN 0.293 nan 8.280 nan 0.000 0.461 198 F N 2.589 122.634 119.950 0.158 0.000 2.443 198 F HA 0.479 5.017 4.527 0.020 0.000 0.369 198 F C 0.529 176.441 175.800 0.188 0.000 1.090 198 F CA -0.740 57.316 58.000 0.094 0.000 1.129 198 F CB 1.364 40.391 39.000 0.044 0.000 1.367 198 F HN 0.723 nan 8.300 nan 0.000 0.465 199 S N 2.439 118.352 115.700 0.354 0.000 2.606 199 S HA 0.123 4.605 4.470 0.020 0.000 0.257 199 S C 1.530 176.233 174.600 0.171 0.000 1.327 199 S CA -0.738 57.595 58.200 0.222 0.000 0.984 199 S CB 0.728 64.034 63.200 0.177 0.000 0.941 199 S HN 0.515 nan 8.310 nan 0.000 0.576 200 M N 1.016 120.679 119.600 0.104 0.000 2.202 200 M HA -0.082 4.410 4.480 0.020 0.000 0.262 200 M C 2.232 178.583 176.300 0.085 0.000 1.063 200 M CA 1.619 56.971 55.300 0.086 0.000 1.097 200 M CB -2.490 30.142 32.600 0.053 0.000 1.382 200 M HN 0.857 nan 8.290 nan 0.000 0.413 201 T N 0.505 115.108 114.554 0.083 0.000 2.665 201 T HA -0.175 4.187 4.350 0.020 0.000 0.268 201 T C 1.706 176.459 174.700 0.088 0.000 1.035 201 T CA 1.743 63.888 62.100 0.074 0.000 1.151 201 T CB -0.147 68.764 68.868 0.071 0.000 0.862 201 T HN 0.326 nan 8.240 nan 0.000 0.438 202 E N 0.510 120.785 120.200 0.125 0.000 2.107 202 E HA -0.011 4.351 4.350 0.020 0.000 0.191 202 E C 2.338 179.037 176.600 0.166 0.000 0.982 202 E CA 0.348 56.840 56.400 0.152 0.000 0.809 202 E CB -0.608 29.219 29.700 0.211 0.000 0.756 202 E HN 0.271 nan 8.360 nan 0.000 0.459 203 V N 1.688 121.695 119.914 0.156 0.000 2.343 203 V HA -0.254 3.878 4.120 0.020 0.000 0.247 203 V C 1.482 177.611 176.094 0.057 0.000 1.051 203 V CA 1.975 64.331 62.300 0.094 0.000 1.036 203 V CB -0.485 31.390 31.823 0.086 0.000 0.654 203 V HN 0.214 nan 8.190 nan 0.000 0.451 204 D N -0.224 120.211 120.400 0.059 0.000 2.117 204 D HA -0.180 4.472 4.640 0.020 0.000 0.197 204 D C 2.270 178.591 176.300 0.034 0.000 0.987 204 D CA 1.450 55.474 54.000 0.041 0.000 0.829 204 D CB -0.270 40.554 40.800 0.040 0.000 0.961 204 D HN 0.383 nan 8.370 nan 0.000 0.460 205 R N 0.354 120.882 120.500 0.046 0.000 2.062 205 R HA -0.034 4.317 4.340 0.020 0.000 0.231 205 R C 2.247 178.567 176.300 0.033 0.000 1.136 205 R CA 0.943 57.067 56.100 0.039 0.000 0.948 205 R CB -0.217 30.111 30.300 0.047 0.000 0.845 205 R HN 0.174 nan 8.270 nan 0.000 0.430 206 L N -0.179 121.071 121.223 0.044 0.000 2.375 206 L HA 0.249 4.601 4.340 0.020 0.000 0.215 206 L C 0.775 177.641 176.870 -0.008 0.000 1.108 206 L CA 0.319 55.176 54.840 0.028 0.000 0.830 206 L CB 0.015 42.105 42.059 0.052 0.000 0.959 206 L HN 0.569 nan 8.230 nan 0.000 0.457 207 G N 0.409 109.201 108.800 -0.014 0.000 2.728 207 G HA2 -0.269 3.702 3.960 0.020 0.000 0.686 207 G HA3 -0.269 3.702 3.960 0.020 0.000 0.686 207 G C 0.117 174.969 174.900 -0.080 0.000 1.337 207 G CA -0.181 44.888 45.100 -0.052 0.000 0.861 207 G HN 0.048 nan 8.290 nan 0.000 0.597 208 I N 2.287 122.791 120.570 -0.111 0.000 2.567 208 I HA 0.081 4.263 4.170 0.020 0.000 0.257 208 I C 2.507 178.551 176.117 -0.121 0.000 1.184 208 I CA 2.855 64.095 61.300 -0.101 0.000 1.451 208 I CB -0.500 37.459 38.000 -0.069 0.000 1.089 208 I HN 0.869 nan 8.210 nan 0.000 0.441 209 G N -0.132 108.517 108.800 -0.251 0.000 2.404 209 G HA2 -0.307 3.665 3.960 0.020 0.000 0.215 209 G HA3 -0.307 3.665 3.960 0.020 0.000 0.215 209 G C 1.724 176.611 174.900 -0.023 0.000 1.174 209 G CA 0.873 45.870 45.100 -0.171 0.000 0.780 209 G HN 0.302 nan 8.290 nan 0.000 0.537 210 K N 0.374 120.738 120.400 -0.060 0.000 2.211 210 K HA 0.079 4.411 4.320 0.020 0.000 0.203 210 K C 2.439 178.965 176.600 -0.123 0.000 1.050 210 K CA 0.702 56.962 56.287 -0.046 0.000 0.945 210 K CB -0.536 31.951 32.500 -0.021 0.000 0.732 210 K HN 0.153 nan 8.250 nan 0.000 0.451 211 V N 0.763 120.554 119.914 -0.206 0.000 2.332 211 V HA -0.284 3.848 4.120 0.020 0.000 0.248 211 V C 2.268 178.073 176.094 -0.482 0.000 1.055 211 V CA 1.721 63.691 62.300 -0.550 0.000 1.038 211 V CB -0.438 31.101 31.823 -0.474 0.000 0.651 211 V HN 0.362 nan 8.190 nan 0.000 0.450 212 M N -0.869 118.636 119.600 -0.160 0.000 2.254 212 M HA -0.095 4.397 4.480 0.020 0.000 0.265 212 M C 2.120 178.390 176.300 -0.050 0.000 1.066 212 M CA 1.336 56.593 55.300 -0.071 0.000 1.123 212 M CB -1.152 31.487 32.600 0.066 0.000 1.388 212 M HN 0.477 nan 8.290 nan 0.000 0.425 213 E N 0.566 120.753 120.200 -0.020 0.000 2.051 213 E HA -0.196 4.166 4.350 0.020 0.000 0.192 213 E C 1.759 178.366 176.600 0.011 0.000 0.991 213 E CA 1.291 57.694 56.400 0.005 0.000 0.799 213 E CB 0.180 29.892 29.700 0.019 0.000 0.748 213 E HN 0.550 nan 8.360 nan 0.000 0.449 214 E N -0.459 119.734 120.200 -0.013 0.000 2.107 214 E HA -0.113 4.249 4.350 0.020 0.000 0.191 214 E C 2.150 178.835 176.600 0.143 0.000 0.982 214 E CA 1.324 57.777 56.400 0.088 0.000 0.809 214 E CB -0.023 29.775 29.700 0.163 0.000 0.756 214 E HN 0.213 nan 8.360 nan 0.000 0.459 215 T N 1.765 116.318 114.554 -0.001 0.000 2.684 215 T HA -0.133 4.229 4.350 0.020 0.000 0.267 215 T C 1.937 176.731 174.700 0.158 0.000 1.036 215 T CA 0.952 63.120 62.100 0.115 0.000 1.148 215 T CB -0.134 68.717 68.868 -0.028 0.000 0.863 215 T HN 0.087 nan 8.240 nan 0.000 0.436 216 L N 0.624 121.891 121.223 0.074 0.000 2.179 216 L HA 0.011 4.363 4.340 0.020 0.000 0.208 216 L C 2.830 179.747 176.870 0.078 0.000 1.096 216 L CA 0.857 55.734 54.840 0.063 0.000 0.779 216 L CB -0.501 41.566 42.059 0.013 0.000 0.922 216 L HN 0.286 nan 8.230 nan 0.000 0.443 217 S N -0.462 115.293 115.700 0.090 0.000 2.383 217 S HA -0.255 4.227 4.470 0.020 0.000 0.227 217 S C 2.105 176.775 174.600 0.117 0.000 1.026 217 S CA 0.977 59.227 58.200 0.084 0.000 0.981 217 S CB -0.340 62.910 63.200 0.084 0.000 0.818 217 S HN 0.480 nan 8.310 nan 0.000 0.472 218 Y N 1.527 121.857 120.300 0.049 0.000 2.181 218 Y HA 0.027 4.589 4.550 0.019 0.000 0.288 218 Y C 1.898 177.817 175.900 0.033 0.000 1.146 218 Y CA 1.834 59.963 58.100 0.049 0.000 1.164 218 Y CB -0.239 38.273 38.460 0.086 0.000 0.982 218 Y HN 0.269 nan 8.280 nan 0.000 0.515 219 L N -0.763 120.549 121.223 0.148 0.000 2.270 219 L HA -0.073 4.279 4.340 0.020 0.000 0.210 219 L C 1.592 178.447 176.870 -0.026 0.000 1.104 219 L CA 0.686 55.547 54.840 0.034 0.000 0.804 219 L CB -0.085 42.044 42.059 0.117 0.000 0.937 219 L HN 0.264 nan 8.230 nan 0.000 0.450 220 L N -1.891 119.328 121.223 -0.007 0.000 2.731 220 L HA 0.242 4.594 4.340 0.020 0.000 0.240 220 L C 2.301 179.155 176.870 -0.027 0.000 1.120 220 L CA 0.160 54.989 54.840 -0.019 0.000 0.913 220 L CB -0.296 41.757 42.059 -0.010 0.000 1.213 220 L HN 0.138 nan 8.230 nan 0.000 0.515 221 G N 1.090 109.872 108.800 -0.030 0.000 2.721 221 G HA2 -0.357 3.615 3.960 0.020 0.000 0.218 221 G HA3 -0.357 3.615 3.960 0.020 0.000 0.218 221 G C 1.561 176.437 174.900 -0.039 0.000 1.265 221 G CA 1.229 46.311 45.100 -0.029 0.000 0.796 221 G HN 0.246 nan 8.290 nan 0.000 0.620 222 R N 0.480 120.944 120.500 -0.060 0.000 2.097 222 R HA -0.095 4.257 4.340 0.020 0.000 0.236 222 R C 0.230 176.506 176.300 -0.039 0.000 1.135 222 R CA 1.921 57.988 56.100 -0.054 0.000 0.934 222 R CB -0.121 30.135 30.300 -0.073 0.000 0.846 222 R HN 0.468 nan 8.270 nan 0.000 0.431 223 K N -0.925 119.451 120.400 -0.040 0.000 2.533 223 K HA 0.362 4.694 4.320 0.020 0.000 0.272 223 K C -1.484 175.099 176.600 -0.027 0.000 0.985 223 K CA -1.138 55.132 56.287 -0.028 0.000 0.876 223 K CB 0.713 33.199 32.500 -0.024 0.000 1.452 223 K HN -0.285 nan 8.250 nan 0.000 0.439 224 K N 1.811 122.198 120.400 -0.022 0.000 2.338 224 K HA 0.307 4.639 4.320 0.020 0.000 0.290 224 K C -0.536 176.052 176.600 -0.021 0.000 1.069 224 K CA -0.184 56.089 56.287 -0.023 0.000 0.941 224 K CB 0.020 32.505 32.500 -0.024 0.000 1.023 224 K HN 0.754 nan 8.250 nan 0.000 0.477 225 R N 2.728 123.213 120.500 -0.025 0.000 2.888 225 R HA 0.680 5.032 4.340 0.020 0.000 0.264 225 R C -2.774 173.502 176.300 -0.040 0.000 1.045 225 R CA -2.388 53.698 56.100 -0.023 0.000 0.962 225 R CB -0.781 29.508 30.300 -0.019 0.000 1.210 225 R HN 0.163 nan 8.270 nan 0.000 0.479 226 P HA 0.295 nan 4.420 nan 0.000 0.274 226 P C -0.645 176.627 177.300 -0.048 0.000 1.231 226 P CA -0.259 62.784 63.100 -0.095 0.000 0.790 226 P CB 0.553 32.115 31.700 -0.230 0.000 0.951 227 I N 1.557 122.126 120.570 -0.001 0.000 2.441 227 I HA 0.305 4.487 4.170 0.020 0.000 0.295 227 I C 0.118 176.325 176.117 0.150 0.000 0.994 227 I CA -0.660 60.671 61.300 0.052 0.000 1.144 227 I CB 1.365 39.378 38.000 0.022 0.000 1.314 227 I HN 0.410 nan 8.210 nan 0.000 0.445 228 H N 5.822 124.954 119.070 0.102 0.000 2.581 228 H HA 0.466 5.034 4.556 0.021 0.000 0.308 228 H C -1.237 174.173 175.328 0.136 0.000 1.040 228 H CA -0.687 55.474 56.048 0.188 0.000 1.231 228 H CB 1.272 31.161 29.762 0.213 0.000 1.396 228 H HN 0.395 nan 8.280 nan 0.000 0.467 229 L N 4.603 125.786 121.223 -0.066 0.000 2.265 229 L HA 0.386 4.738 4.340 0.020 0.000 0.289 229 L C -0.610 176.284 176.870 0.040 0.000 1.033 229 L CA 0.051 54.917 54.840 0.044 0.000 0.814 229 L CB 1.262 43.334 42.059 0.021 0.000 1.203 229 L HN 0.529 nan 8.230 nan 0.000 0.423 230 S N 5.411 121.194 115.700 0.137 0.000 2.434 230 S HA 0.430 4.912 4.470 0.020 0.000 0.318 230 S C -0.854 173.663 174.600 -0.137 0.000 1.062 230 S CA -0.374 57.827 58.200 0.002 0.000 1.116 230 S CB -0.261 62.843 63.200 -0.160 0.000 0.977 230 S HN 0.454 nan 8.310 nan 0.000 0.480 231 F N 4.588 124.423 119.950 -0.192 0.000 2.334 231 F HA 0.347 4.886 4.527 0.020 0.000 0.367 231 F C 0.129 175.771 175.800 -0.263 0.000 1.115 231 F CA -1.118 56.777 58.000 -0.175 0.000 1.116 231 F CB 0.731 39.666 39.000 -0.109 0.000 1.230 231 F HN 0.401 nan 8.300 nan 0.000 0.484 232 D N 4.686 124.905 120.400 -0.300 0.000 2.295 232 D HA 0.085 4.737 4.640 0.020 0.000 0.248 232 D C 1.257 177.559 176.300 0.003 0.000 1.154 232 D CA -0.108 53.773 54.000 -0.198 0.000 0.857 232 D CB 1.612 42.351 40.800 -0.103 0.000 1.117 232 D HN 0.430 nan 8.370 nan 0.000 0.468 233 V N 1.727 121.741 119.914 0.165 0.000 2.867 233 V HA -0.167 3.964 4.120 0.020 0.000 0.260 233 V C 1.349 177.547 176.094 0.174 0.000 1.099 233 V CA 1.654 64.109 62.300 0.259 0.000 1.122 233 V CB -0.797 31.149 31.823 0.204 0.000 0.708 233 V HN 0.542 nan 8.190 nan 0.000 0.490 234 D N 1.409 121.886 120.400 0.129 0.000 2.378 234 D HA 0.046 4.697 4.640 0.020 0.000 0.227 234 D C 1.931 178.269 176.300 0.064 0.000 1.012 234 D CA 1.019 55.097 54.000 0.129 0.000 0.905 234 D CB -0.473 40.443 40.800 0.193 0.000 0.895 234 D HN 0.443 nan 8.370 nan 0.000 0.532 235 G N 0.106 108.905 108.800 -0.002 0.000 2.448 235 G HA2 0.028 4.000 3.960 0.020 0.000 0.218 235 G HA3 0.028 4.000 3.960 0.020 0.000 0.218 235 G C 0.798 175.712 174.900 0.024 0.000 1.135 235 G CA -0.011 45.056 45.100 -0.055 0.000 0.784 235 G HN 0.282 nan 8.290 nan 0.000 0.543 236 L N 0.486 121.779 121.223 0.116 0.000 2.418 236 L HA 0.279 4.631 4.340 0.020 0.000 0.265 236 L C 0.084 177.092 176.870 0.231 0.000 1.143 236 L CA -0.894 54.068 54.840 0.203 0.000 0.809 236 L CB 0.848 43.075 42.059 0.280 0.000 1.124 236 L HN 0.013 nan 8.230 nan 0.000 0.456 237 D N 1.736 122.326 120.400 0.317 0.000 2.472 237 D HA 0.019 4.671 4.640 0.020 0.000 0.237 237 D C -1.678 174.734 176.300 0.187 0.000 1.141 237 D CA -0.844 53.305 54.000 0.249 0.000 0.875 237 D CB 1.087 42.067 40.800 0.300 0.000 1.192 237 D HN 0.227 nan 8.370 nan 0.000 0.450 238 P HA -0.138 nan 4.420 nan 0.000 0.223 238 P C 0.879 178.151 177.300 -0.047 0.000 1.144 238 P CA 0.893 64.020 63.100 0.045 0.000 0.783 238 P CB -0.032 31.684 31.700 0.027 0.000 0.771 239 S N -2.481 113.108 115.700 -0.185 0.000 2.474 239 S HA -0.069 4.413 4.470 0.020 0.000 0.235 239 S C 1.379 175.604 174.600 -0.625 0.000 0.997 239 S CA 0.819 58.759 58.200 -0.432 0.000 0.949 239 S CB -1.213 61.626 63.200 -0.601 0.000 0.766 239 S HN 0.051 nan 8.310 nan 0.000 0.517 240 F N 2.323 122.324 119.950 0.084 0.000 2.553 240 F HA 0.253 4.792 4.527 0.019 0.000 0.282 240 F C 1.436 177.309 175.800 0.121 0.000 1.089 240 F CA 0.533 58.605 58.000 0.119 0.000 1.411 240 F CB -0.261 38.860 39.000 0.202 0.000 1.125 240 F HN 0.262 nan 8.300 nan 0.000 0.610 241 T N -1.657 113.055 114.554 0.264 0.000 3.514 241 T HA 0.273 4.635 4.350 0.020 0.000 0.259 241 T C -2.047 172.729 174.700 0.127 0.000 1.466 241 T CA -1.644 60.572 62.100 0.192 0.000 1.562 241 T CB 0.667 69.664 68.868 0.216 0.000 0.924 241 T HN -0.119 nan 8.240 nan 0.000 0.678 242 P HA 0.018 nan 4.420 nan 0.000 0.218 242 P C 0.787 178.126 177.300 0.065 0.000 1.149 242 P CA 0.569 63.704 63.100 0.059 0.000 0.817 242 P CB -0.064 31.654 31.700 0.030 0.000 0.785 243 A N 0.001 122.863 122.820 0.070 0.000 3.037 243 A HA 0.396 4.728 4.320 0.020 0.000 0.272 243 A C 0.299 177.929 177.584 0.076 0.000 1.723 243 A CA 0.241 52.317 52.037 0.064 0.000 1.413 243 A CB -1.103 17.931 19.000 0.057 0.000 1.112 243 A HN 0.187 nan 8.150 nan 0.000 0.606 244 T N -0.904 113.700 114.554 0.083 0.000 2.821 244 T HA 0.504 4.866 4.350 0.020 0.000 0.306 244 T C 1.340 176.099 174.700 0.098 0.000 1.313 244 T CA 0.293 62.451 62.100 0.098 0.000 1.012 244 T CB 1.189 70.129 68.868 0.120 0.000 1.298 244 T HN 0.539 nan 8.240 nan 0.000 0.502 245 G N 0.977 109.843 108.800 0.111 0.000 2.418 245 G HA2 0.068 4.040 3.960 0.020 0.000 0.217 245 G HA3 0.068 4.040 3.960 0.020 0.000 0.217 245 G C 0.640 175.610 174.900 0.117 0.000 1.158 245 G CA 1.394 46.555 45.100 0.102 0.000 0.771 245 G HN 1.126 nan 8.290 nan 0.000 0.545 246 T N -0.446 114.203 114.554 0.158 0.000 3.209 246 T HA 0.559 4.921 4.350 0.020 0.000 0.366 246 T C -3.131 171.690 174.700 0.203 0.000 1.293 246 T CA -1.776 60.424 62.100 0.166 0.000 1.417 246 T CB 2.542 71.500 68.868 0.150 0.000 1.013 246 T HN -0.022 nan 8.240 nan 0.000 0.572 247 P HA 0.475 nan 4.420 nan 0.000 0.275 247 P C -0.704 176.659 177.300 0.104 0.000 1.227 247 P CA -0.458 62.713 63.100 0.119 0.000 0.781 247 P CB 1.261 33.012 31.700 0.085 0.000 0.906 248 V N 3.425 123.386 119.914 0.078 0.000 2.525 248 V HA 0.204 4.336 4.120 0.020 0.000 0.299 248 V C 0.662 176.776 176.094 0.034 0.000 1.034 248 V CA -1.007 61.321 62.300 0.047 0.000 0.863 248 V CB 1.837 33.662 31.823 0.004 0.000 0.999 248 V HN 0.512 nan 8.190 nan 0.000 0.423 249 V N 1.845 121.778 119.914 0.031 0.000 3.287 249 V HA 0.722 4.854 4.120 0.020 0.000 0.306 249 V C 1.214 177.327 176.094 0.031 0.000 1.103 249 V CA 0.646 62.963 62.300 0.029 0.000 1.159 249 V CB 0.469 32.305 31.823 0.020 0.000 1.036 249 V HN 2.003 nan 8.190 nan 0.000 0.487 250 G N 1.332 110.157 108.800 0.041 0.000 2.182 250 G HA2 0.009 3.981 3.960 0.020 0.000 0.248 250 G HA3 0.009 3.981 3.960 0.020 0.000 0.248 250 G C 0.400 175.337 174.900 0.061 0.000 1.042 250 G CA 0.182 45.310 45.100 0.047 0.000 0.775 250 G HN 1.812 nan 8.290 nan 0.000 0.501 251 G N -1.229 107.625 108.800 0.089 0.000 2.537 251 G HA2 0.684 4.656 3.960 0.020 0.000 0.297 251 G HA3 0.684 4.656 3.960 0.020 0.000 0.297 251 G C 0.526 175.503 174.900 0.127 0.000 1.310 251 G CA -1.104 44.055 45.100 0.098 0.000 1.027 251 G HN 0.690 nan 8.290 nan 0.000 0.505 252 L N 0.682 121.971 121.223 0.110 0.000 2.485 252 L HA 0.190 4.542 4.340 0.020 0.000 0.275 252 L C 1.604 178.551 176.870 0.128 0.000 1.207 252 L CA -0.320 54.581 54.840 0.101 0.000 0.855 252 L CB 0.419 42.523 42.059 0.075 0.000 1.114 252 L HN 0.720 nan 8.230 nan 0.000 0.485 253 T N -1.131 113.461 114.554 0.064 0.000 2.788 253 T HA 0.035 4.397 4.350 0.020 0.000 0.287 253 T C 0.888 175.381 174.700 -0.344 0.000 1.007 253 T CA -0.222 61.832 62.100 -0.076 0.000 1.005 253 T CB 0.531 69.392 68.868 -0.012 0.000 1.012 253 T HN 0.524 nan 8.240 nan 0.000 0.530 254 Y N 1.215 120.824 120.300 -1.152 0.000 2.128 254 Y HA -0.107 4.455 4.550 0.020 0.000 0.284 254 Y C 2.860 178.566 175.900 -0.324 0.000 1.154 254 Y CA 1.566 59.201 58.100 -0.774 0.000 1.149 254 Y CB -0.171 37.694 38.460 -0.993 0.000 0.976 254 Y HN 0.609 nan 8.280 nan 0.000 0.505 255 R N 0.202 120.655 120.500 -0.079 0.000 2.091 255 R HA -0.192 4.160 4.340 0.020 0.000 0.238 255 R C 2.184 178.472 176.300 -0.021 0.000 1.136 255 R CA 2.021 58.111 56.100 -0.018 0.000 0.959 255 R CB -0.320 29.989 30.300 0.016 0.000 0.856 255 R HN 0.496 nan 8.270 nan 0.000 0.437 256 E N -0.595 119.593 120.200 -0.021 0.000 2.110 256 E HA -0.139 4.223 4.350 0.020 0.000 0.193 256 E C 2.085 178.725 176.600 0.066 0.000 0.988 256 E CA 1.087 57.511 56.400 0.039 0.000 0.804 256 E CB -0.184 29.535 29.700 0.031 0.000 0.745 256 E HN 0.507 nan 8.360 nan 0.000 0.458 257 G N 1.285 110.086 108.800 0.001 0.000 2.421 257 G HA2 -0.243 3.729 3.960 0.020 0.000 0.216 257 G HA3 -0.243 3.729 3.960 0.020 0.000 0.216 257 G C 1.556 176.413 174.900 -0.072 0.000 1.171 257 G CA 0.509 45.633 45.100 0.039 0.000 0.775 257 G HN 0.097 nan 8.290 nan 0.000 0.543 258 L N -1.079 120.034 121.223 -0.184 0.000 2.141 258 L HA -0.036 4.316 4.340 0.020 0.000 0.209 258 L C 2.583 179.415 176.870 -0.064 0.000 1.094 258 L CA 1.006 55.738 54.840 -0.179 0.000 0.763 258 L CB -0.463 41.477 42.059 -0.197 0.000 0.908 258 L HN 0.289 nan 8.230 nan 0.000 0.437 259 Y N 0.966 121.214 120.300 -0.086 0.000 2.163 259 Y HA -0.222 4.340 4.550 0.019 0.000 0.288 259 Y C 2.423 178.301 175.900 -0.037 0.000 1.136 259 Y CA 1.379 59.447 58.100 -0.053 0.000 1.147 259 Y CB -0.141 38.294 38.460 -0.043 0.000 0.987 259 Y HN -0.025 nan 8.280 nan 0.000 0.509 260 I N -0.188 120.392 120.570 0.017 0.000 2.151 260 I HA -0.398 3.784 4.170 0.020 0.000 0.243 260 I C 2.413 178.468 176.117 -0.103 0.000 1.080 260 I CA 2.255 63.540 61.300 -0.025 0.000 1.339 260 I CB -0.704 37.360 38.000 0.107 0.000 1.039 260 I HN 0.397 nan 8.210 nan 0.000 0.409 261 T N -2.479 112.019 114.554 -0.094 0.000 2.942 261 T HA -0.055 4.306 4.350 0.020 0.000 0.265 261 T C 1.640 176.249 174.700 -0.151 0.000 1.062 261 T CA 0.701 62.725 62.100 -0.127 0.000 1.139 261 T CB -0.356 68.403 68.868 -0.182 0.000 0.883 261 T HN 0.361 nan 8.240 nan 0.000 0.468 262 E N 1.009 121.096 120.200 -0.189 0.000 2.085 262 E HA -0.153 4.209 4.350 0.020 0.000 0.194 262 E C 2.448 178.946 176.600 -0.170 0.000 0.994 262 E CA 1.203 57.502 56.400 -0.168 0.000 0.801 262 E CB -0.037 29.545 29.700 -0.197 0.000 0.743 262 E HN 0.486 nan 8.360 nan 0.000 0.453 263 E N 0.419 120.421 120.200 -0.330 0.000 2.107 263 E HA -0.115 4.247 4.350 0.020 0.000 0.191 263 E C 2.153 178.658 176.600 -0.158 0.000 0.982 263 E CA 0.636 56.858 56.400 -0.297 0.000 0.809 263 E CB -0.088 29.352 29.700 -0.433 0.000 0.756 263 E HN 0.357 nan 8.360 nan 0.000 0.459 264 I N 0.404 120.896 120.570 -0.130 0.000 2.252 264 I HA -0.277 3.905 4.170 0.020 0.000 0.245 264 I C 2.456 178.516 176.117 -0.095 0.000 1.102 264 I CA 0.881 62.124 61.300 -0.095 0.000 1.385 264 I CB -0.329 37.625 38.000 -0.077 0.000 1.064 264 I HN 0.054 nan 8.210 nan 0.000 0.414 265 Y N 2.264 122.449 120.300 -0.192 0.000 2.114 265 Y HA -0.323 4.239 4.550 0.019 0.000 0.282 265 Y C 2.300 178.121 175.900 -0.131 0.000 1.165 265 Y CA 1.783 59.772 58.100 -0.185 0.000 1.148 265 Y CB -0.283 38.067 38.460 -0.184 0.000 0.972 265 Y HN -0.015 nan 8.280 nan 0.000 0.504 266 K N -0.496 119.806 120.400 -0.163 0.000 2.439 266 K HA -0.089 4.243 4.320 0.020 0.000 0.197 266 K C 1.948 178.401 176.600 -0.244 0.000 1.041 266 K CA 1.304 57.452 56.287 -0.233 0.000 0.970 266 K CB -0.200 32.259 32.500 -0.068 0.000 0.773 266 K HN 0.591 nan 8.250 nan 0.000 0.479 267 T N -2.846 111.584 114.554 -0.207 0.000 2.995 267 T HA -0.009 4.353 4.350 0.020 0.000 0.269 267 T C 1.654 176.244 174.700 -0.184 0.000 1.091 267 T CA 0.910 62.916 62.100 -0.156 0.000 1.128 267 T CB -0.215 68.587 68.868 -0.111 0.000 0.891 267 T HN 0.326 nan 8.240 nan 0.000 0.492 268 G N 1.224 109.856 108.800 -0.281 0.000 2.184 268 G HA2 -0.238 3.734 3.960 0.020 0.000 0.264 268 G HA3 -0.238 3.734 3.960 0.020 0.000 0.264 268 G C 0.565 175.367 174.900 -0.164 0.000 0.975 268 G CA 0.448 45.391 45.100 -0.262 0.000 0.642 268 G HN 0.603 nan 8.290 nan 0.000 0.536 269 L N -0.204 120.937 121.223 -0.137 0.000 2.728 269 L HA 0.458 4.810 4.340 0.020 0.000 0.238 269 L C 1.117 177.940 176.870 -0.078 0.000 1.143 269 L CA -0.661 54.124 54.840 -0.091 0.000 0.937 269 L CB 0.339 42.356 42.059 -0.070 0.000 1.225 269 L HN 0.243 nan 8.230 nan 0.000 0.507 270 L N -0.383 120.779 121.223 -0.101 0.000 2.499 270 L HA -0.016 4.336 4.340 0.020 0.000 0.273 270 L C 1.089 177.934 176.870 -0.042 0.000 1.195 270 L CA 0.976 55.764 54.840 -0.085 0.000 0.882 270 L CB 1.214 43.176 42.059 -0.163 0.000 1.133 270 L HN 0.009 nan 8.230 nan 0.000 0.483 271 S N 2.237 117.946 115.700 0.016 0.000 2.619 271 S HA 0.506 4.988 4.470 0.020 0.000 0.238 271 S C 0.276 174.815 174.600 -0.102 0.000 1.068 271 S CA 0.282 58.508 58.200 0.043 0.000 0.926 271 S CB 0.125 63.429 63.200 0.174 0.000 0.864 271 S HN 0.949 nan 8.310 nan 0.000 0.493 272 G N 1.084 109.838 108.800 -0.076 0.000 2.718 272 G HA2 0.615 4.586 3.960 0.020 0.000 0.295 272 G HA3 0.615 4.586 3.960 0.020 0.000 0.295 272 G C -2.325 172.331 174.900 -0.407 0.000 1.421 272 G CA -0.515 44.390 45.100 -0.324 0.000 0.902 272 G HN 0.367 nan 8.290 nan 0.000 0.501 273 L N 0.630 121.683 121.223 -0.282 0.000 2.464 273 L HA 0.677 5.028 4.340 0.020 0.000 0.266 273 L C -1.630 175.189 176.870 -0.086 0.000 0.965 273 L CA -0.806 53.919 54.840 -0.192 0.000 0.833 273 L CB 2.327 44.361 42.059 -0.042 0.000 1.296 273 L HN 0.422 nan 8.230 nan 0.000 0.405 274 D N 6.192 126.567 120.400 -0.040 0.000 2.217 274 D HA 0.448 5.099 4.640 0.020 0.000 0.243 274 D C -0.487 175.829 176.300 0.027 0.000 1.054 274 D CA -0.020 54.005 54.000 0.041 0.000 0.838 274 D CB 2.452 43.314 40.800 0.102 0.000 1.162 274 D HN 0.308 nan 8.370 nan 0.000 0.472 275 I N 3.381 123.964 120.570 0.023 0.000 2.405 275 I HA 0.238 4.420 4.170 0.020 0.000 0.280 275 I C -0.242 175.878 176.117 0.005 0.000 1.027 275 I CA -0.413 60.898 61.300 0.019 0.000 1.161 275 I CB 0.455 38.454 38.000 -0.000 0.000 1.300 275 I HN 0.153 nan 8.210 nan 0.000 0.463 276 M N 4.527 124.095 119.600 -0.053 0.000 2.664 276 M HA 0.449 4.940 4.480 0.020 0.000 0.314 276 M C 0.799 177.077 176.300 -0.036 0.000 1.200 276 M CA -0.379 54.861 55.300 -0.099 0.000 0.916 276 M CB 1.231 33.596 32.600 -0.392 0.000 1.717 276 M HN 0.361 nan 8.290 nan 0.000 0.470 277 E N -1.245 118.970 120.200 0.025 0.000 3.413 277 E HA -0.117 4.245 4.350 0.020 0.000 0.300 277 E C -0.761 175.889 176.600 0.084 0.000 0.891 277 E CA 0.259 56.708 56.400 0.081 0.000 1.050 277 E CB -2.134 27.633 29.700 0.111 0.000 1.534 277 E HN 0.535 nan 8.360 nan 0.000 0.436 278 V N 2.043 122.001 119.914 0.072 0.000 2.485 278 V HA 0.118 4.250 4.120 0.020 0.000 0.287 278 V C 0.749 176.882 176.094 0.065 0.000 1.022 278 V CA 0.215 62.558 62.300 0.072 0.000 1.067 278 V CB 0.964 32.825 31.823 0.064 0.000 0.967 278 V HN 0.167 nan 8.190 nan 0.000 0.479 279 N N 7.202 125.939 118.700 0.063 0.000 2.664 279 N HA 0.380 5.132 4.740 0.020 0.000 0.257 279 N C -2.006 173.530 175.510 0.043 0.000 1.108 279 N CA -2.080 51.000 53.050 0.049 0.000 0.822 279 N CB 2.348 40.863 38.487 0.047 0.000 1.199 279 N HN 0.149 nan 8.380 nan 0.000 0.529 280 P HA -0.131 nan 4.420 nan 0.000 0.215 280 P C 1.222 178.539 177.300 0.029 0.000 1.153 280 P CA 1.275 64.395 63.100 0.035 0.000 0.853 280 P CB 0.118 31.837 31.700 0.031 0.000 0.788 281 S N -0.960 114.755 115.700 0.025 0.000 2.537 281 S HA -0.069 4.413 4.470 0.020 0.000 0.240 281 S C 1.546 176.158 174.600 0.020 0.000 0.981 281 S CA 0.826 59.037 58.200 0.019 0.000 0.948 281 S CB -1.434 61.774 63.200 0.014 0.000 0.759 281 S HN 0.124 nan 8.310 nan 0.000 0.531 282 L N 0.980 122.218 121.223 0.026 0.000 2.607 282 L HA 0.356 4.708 4.340 0.020 0.000 0.228 282 L C 1.439 178.326 176.870 0.029 0.000 1.123 282 L CA -0.205 54.651 54.840 0.028 0.000 0.890 282 L CB -0.708 41.372 42.059 0.035 0.000 1.103 282 L HN 0.369 nan 8.230 nan 0.000 0.468 283 G N 0.141 108.957 108.800 0.028 0.000 2.527 283 G HA2 0.117 4.089 3.960 0.020 0.000 0.248 283 G HA3 0.117 4.089 3.960 0.020 0.000 0.248 283 G C 0.572 175.483 174.900 0.019 0.000 1.231 283 G CA -0.306 44.809 45.100 0.026 0.000 0.838 283 G HN 0.141 nan 8.290 nan 0.000 0.570 284 K N -0.764 119.645 120.400 0.015 0.000 2.186 284 K HA 0.059 4.391 4.320 0.020 0.000 0.202 284 K C 1.334 177.939 176.600 0.009 0.000 1.052 284 K CA 1.214 57.508 56.287 0.011 0.000 0.965 284 K CB 0.150 32.655 32.500 0.007 0.000 0.746 284 K HN 0.650 nan 8.250 nan 0.000 0.457 285 T N -2.811 111.748 114.554 0.008 0.000 2.916 285 T HA 0.288 4.650 4.350 0.020 0.000 0.292 285 T C -2.526 172.180 174.700 0.010 0.000 1.055 285 T CA -2.196 59.908 62.100 0.007 0.000 1.009 285 T CB 1.977 70.847 68.868 0.003 0.000 1.118 285 T HN -0.303 nan 8.240 nan 0.000 0.497 286 P HA -0.063 nan 4.420 nan 0.000 0.219 286 P C 1.371 178.679 177.300 0.012 0.000 1.146 286 P CA 0.591 63.698 63.100 0.011 0.000 0.808 286 P CB 0.170 31.875 31.700 0.009 0.000 0.779 287 E N 0.629 120.834 120.200 0.009 0.000 2.150 287 E HA -0.202 4.160 4.350 0.020 0.000 0.193 287 E C 1.605 178.213 176.600 0.014 0.000 0.985 287 E CA 1.094 57.499 56.400 0.009 0.000 0.814 287 E CB -0.157 29.545 29.700 0.002 0.000 0.752 287 E HN 0.342 nan 8.360 nan 0.000 0.466 288 E N -0.035 120.174 120.200 0.014 0.000 2.204 288 E HA -0.116 4.246 4.350 0.020 0.000 0.194 288 E C 2.179 178.800 176.600 0.034 0.000 0.989 288 E CA 0.905 57.317 56.400 0.020 0.000 0.824 288 E CB 0.221 29.931 29.700 0.017 0.000 0.756 288 E HN 0.122 nan 8.360 nan 0.000 0.477 289 V N 1.295 121.227 119.914 0.030 0.000 2.283 289 V HA -0.245 3.887 4.120 0.020 0.000 0.243 289 V C 2.770 178.888 176.094 0.040 0.000 1.039 289 V CA 2.227 64.548 62.300 0.036 0.000 1.016 289 V CB -0.878 30.962 31.823 0.029 0.000 0.650 289 V HN 0.485 nan 8.190 nan 0.000 0.449 290 T N -1.190 113.384 114.554 0.033 0.000 2.867 290 T HA -0.253 4.109 4.350 0.020 0.000 0.268 290 T C 1.969 176.699 174.700 0.050 0.000 1.057 290 T CA 1.515 63.636 62.100 0.036 0.000 1.136 290 T CB -0.386 68.498 68.868 0.026 0.000 0.874 290 T HN 0.379 nan 8.240 nan 0.000 0.466 291 R N 0.839 121.369 120.500 0.051 0.000 2.073 291 R HA -0.108 4.244 4.340 0.020 0.000 0.234 291 R C 2.447 178.814 176.300 0.112 0.000 1.134 291 R CA 2.004 58.148 56.100 0.072 0.000 0.952 291 R CB -0.823 29.510 30.300 0.055 0.000 0.850 291 R HN 0.454 nan 8.270 nan 0.000 0.433 292 T N 0.444 115.056 114.554 0.097 0.000 2.737 292 T HA -0.088 4.274 4.350 0.020 0.000 0.265 292 T C 1.880 176.640 174.700 0.100 0.000 1.038 292 T CA 1.421 63.589 62.100 0.113 0.000 1.144 292 T CB -0.184 68.739 68.868 0.092 0.000 0.866 292 T HN 0.028 nan 8.240 nan 0.000 0.434 293 V N 2.607 122.565 119.914 0.074 0.000 2.287 293 V HA -0.202 3.930 4.120 0.020 0.000 0.248 293 V C 2.468 178.598 176.094 0.060 0.000 1.053 293 V CA 1.646 63.980 62.300 0.057 0.000 1.027 293 V CB -0.684 31.166 31.823 0.043 0.000 0.646 293 V HN 0.425 nan 8.190 nan 0.000 0.447 294 N N 0.039 118.783 118.700 0.074 0.000 2.149 294 N HA -0.145 4.607 4.740 0.020 0.000 0.188 294 N C 1.901 177.488 175.510 0.129 0.000 1.019 294 N CA 1.985 55.086 53.050 0.085 0.000 0.857 294 N CB -0.661 37.877 38.487 0.085 0.000 0.997 294 N HN 0.476 nan 8.380 nan 0.000 0.426 295 T N 0.745 115.410 114.554 0.185 0.000 2.777 295 T HA -0.006 4.356 4.350 0.020 0.000 0.266 295 T C 1.959 176.669 174.700 0.017 0.000 1.040 295 T CA 1.224 63.458 62.100 0.224 0.000 1.141 295 T CB -0.348 68.714 68.868 0.323 0.000 0.868 295 T HN 0.330 nan 8.240 nan 0.000 0.444 296 A N 0.976 123.805 122.820 0.015 0.000 1.940 296 A HA -0.082 4.250 4.320 0.020 0.000 0.219 296 A C 2.559 180.090 177.584 -0.088 0.000 1.176 296 A CA 1.440 53.441 52.037 -0.060 0.000 0.631 296 A CB -1.024 17.975 19.000 -0.002 0.000 0.814 296 A HN 0.365 nan 8.150 nan 0.000 0.446 297 V N -0.413 119.481 119.914 -0.032 0.000 2.358 297 V HA -0.194 3.937 4.120 0.020 0.000 0.246 297 V C 3.040 179.101 176.094 -0.055 0.000 1.047 297 V CA 1.797 64.078 62.300 -0.031 0.000 1.035 297 V CB -1.102 30.720 31.823 -0.002 0.000 0.658 297 V HN 0.620 nan 8.190 nan 0.000 0.452 298 A N 0.057 122.845 122.820 -0.053 0.000 1.933 298 A HA -0.161 4.171 4.320 0.020 0.000 0.218 298 A C 2.154 179.620 177.584 -0.196 0.000 1.175 298 A CA 1.606 53.588 52.037 -0.092 0.000 0.628 298 A CB -0.468 18.495 19.000 -0.062 0.000 0.814 298 A HN 0.388 nan 8.150 nan 0.000 0.444 299 I N 0.303 120.700 120.570 -0.287 0.000 2.208 299 I HA -0.191 3.990 4.170 0.020 0.000 0.245 299 I C 2.516 178.442 176.117 -0.318 0.000 1.097 299 I CA 2.100 63.151 61.300 -0.415 0.000 1.363 299 I CB -1.847 35.748 38.000 -0.675 0.000 1.051 299 I HN 0.279 nan 8.210 nan 0.000 0.413 300 T N 1.615 116.044 114.554 -0.208 0.000 2.708 300 T HA -0.111 4.251 4.350 0.020 0.000 0.266 300 T C 2.154 176.894 174.700 0.067 0.000 1.037 300 T CA 1.041 63.112 62.100 -0.049 0.000 1.146 300 T CB -0.385 68.486 68.868 0.006 0.000 0.865 300 T HN 0.224 nan 8.240 nan 0.000 0.435 301 L N 0.857 122.084 121.223 0.006 0.000 2.042 301 L HA -0.141 4.211 4.340 0.020 0.000 0.210 301 L C 3.088 179.926 176.870 -0.054 0.000 1.076 301 L CA 1.358 56.208 54.840 0.016 0.000 0.749 301 L CB -0.780 41.260 42.059 -0.032 0.000 0.893 301 L HN 0.269 nan 8.230 nan 0.000 0.432 302 A N -0.871 121.866 122.820 -0.137 0.000 1.933 302 A HA -0.226 4.106 4.320 0.020 0.000 0.218 302 A C 2.359 179.788 177.584 -0.258 0.000 1.175 302 A CA 1.751 53.663 52.037 -0.209 0.000 0.628 302 A CB -1.117 17.758 19.000 -0.207 0.000 0.814 302 A HN 0.563 nan 8.150 nan 0.000 0.444 303 C N -2.005 117.130 119.300 -0.274 0.000 2.419 303 C HA -0.039 4.433 4.460 0.020 0.000 0.283 303 C C 1.424 176.028 174.990 -0.642 0.000 1.373 303 C CA 0.517 59.252 59.018 -0.472 0.000 1.781 303 C CB -1.623 25.717 27.740 -0.666 0.000 1.886 303 C HN 0.585 nan 8.230 nan 0.000 0.520 304 F N -0.182 119.695 119.950 -0.121 0.000 2.708 304 F HA 0.413 4.952 4.527 0.019 0.000 0.300 304 F C 1.574 177.114 175.800 -0.434 0.000 1.118 304 F CA 0.630 58.575 58.000 -0.093 0.000 1.307 304 F CB -0.159 38.806 39.000 -0.059 0.000 0.986 304 F HN 0.231 nan 8.300 nan 0.000 0.522 305 G N 0.300 108.548 108.800 -0.920 0.000 2.211 305 G HA2 -0.237 3.735 3.960 0.020 0.000 0.201 305 G HA3 -0.237 3.735 3.960 0.020 0.000 0.201 305 G C 0.110 174.617 174.900 -0.655 0.000 0.997 305 G CA -0.498 43.666 45.100 -1.561 0.000 0.652 305 G HN 0.242 nan 8.290 nan 0.000 0.500 306 L N 1.594 122.604 121.223 -0.355 0.000 2.513 306 L HA 0.512 4.864 4.340 0.020 0.000 0.272 306 L C 0.650 177.402 176.870 -0.197 0.000 1.187 306 L CA 0.472 55.188 54.840 -0.208 0.000 0.895 306 L CB 0.616 42.599 42.059 -0.126 0.000 1.147 306 L HN 0.521 nan 8.230 nan 0.000 0.483 307 A N 5.314 128.050 122.820 -0.140 0.000 2.343 307 A HA 0.471 4.803 4.320 0.020 0.000 0.316 307 A C 0.720 178.274 177.584 -0.049 0.000 1.104 307 A CA -0.728 51.251 52.037 -0.095 0.000 0.768 307 A CB 1.307 20.261 19.000 -0.077 0.000 1.213 307 A HN 0.918 nan 8.150 nan 0.000 0.456 308 R N 0.862 121.346 120.500 -0.027 0.000 2.120 308 R HA -0.165 4.187 4.340 0.020 0.000 0.234 308 R C 1.581 177.882 176.300 0.003 0.000 1.123 308 R CA 1.935 58.033 56.100 -0.002 0.000 0.975 308 R CB -0.005 30.306 30.300 0.018 0.000 0.866 308 R HN 0.958 nan 8.270 nan 0.000 0.446 309 E N -0.036 120.167 120.200 0.005 0.000 2.418 309 E HA 0.043 4.405 4.350 0.020 0.000 0.197 309 E C 0.610 177.211 176.600 0.002 0.000 1.026 309 E CA 0.493 56.898 56.400 0.009 0.000 0.862 309 E CB 0.203 29.913 29.700 0.018 0.000 0.799 309 E HN 0.255 nan 8.360 nan 0.000 0.518 310 G N -0.069 108.726 108.800 -0.008 0.000 2.479 310 G HA2 -0.076 3.896 3.960 0.020 0.000 0.686 310 G HA3 -0.076 3.896 3.960 0.020 0.000 0.686 310 G C -1.475 173.417 174.900 -0.013 0.000 1.295 310 G CA -0.502 44.591 45.100 -0.012 0.000 0.922 310 G HN 0.236 nan 8.290 nan 0.000 0.582 311 N N 0.152 118.843 118.700 -0.014 0.000 2.308 311 N HA 0.728 5.480 4.740 0.020 0.000 0.283 311 N C -0.602 174.913 175.510 0.008 0.000 1.105 311 N CA -0.759 52.271 53.050 -0.033 0.000 0.840 311 N CB 1.804 40.260 38.487 -0.052 0.000 1.633 311 N HN 0.918 nan 8.380 nan 0.000 0.476 312 H N -0.828 118.216 119.070 -0.043 0.000 3.016 312 H HA 0.540 5.107 4.556 0.020 0.000 0.362 312 H C -1.222 174.184 175.328 0.130 0.000 1.233 312 H CA -0.872 55.156 56.048 -0.035 0.000 1.124 312 H CB 1.070 30.668 29.762 -0.273 0.000 1.850 312 H HN 0.124 nan 8.280 nan 0.000 0.549 313 K N 1.186 121.811 120.400 0.376 0.000 2.098 313 K HA 0.307 4.639 4.320 0.020 0.000 0.244 313 K C -2.380 174.402 176.600 0.302 0.000 1.014 313 K CA -2.658 53.766 56.287 0.229 0.000 0.917 313 K CB 0.208 32.818 32.500 0.183 0.000 1.072 313 K HN 0.487 nan 8.250 nan 0.000 0.477 314 P HA 0.154 nan 4.420 nan 0.000 0.249 314 P C -0.730 176.614 177.300 0.075 0.000 1.737 314 P CA -0.015 63.167 63.100 0.138 0.000 1.128 314 P CB -0.012 31.729 31.700 0.069 0.000 1.942 315 I N 0.950 121.556 120.570 0.061 0.000 2.913 315 I HA 0.385 4.567 4.170 0.020 0.000 0.302 315 I C -1.283 174.753 176.117 -0.136 0.000 1.246 315 I CA -1.707 59.517 61.300 -0.127 0.000 1.010 315 I CB 2.414 40.225 38.000 -0.314 0.000 1.259 315 I HN -0.124 nan 8.210 nan 0.000 0.434 316 D N 4.085 124.422 120.400 -0.106 0.000 2.371 316 D HA 0.079 4.731 4.640 0.020 0.000 0.256 316 D C 0.105 176.326 176.300 -0.133 0.000 1.193 316 D CA 0.675 54.647 54.000 -0.046 0.000 0.881 316 D CB 0.420 41.208 40.800 -0.020 0.000 1.143 316 D HN 0.444 nan 8.370 nan 0.000 0.473 317 Y N 2.439 122.716 120.300 -0.037 0.000 2.490 317 Y HA 0.162 4.724 4.550 0.020 0.000 0.285 317 Y C 0.991 176.874 175.900 -0.028 0.000 1.117 317 Y CA 0.129 58.209 58.100 -0.034 0.000 1.262 317 Y CB 0.329 38.752 38.460 -0.061 0.000 1.043 317 Y HN 0.271 nan 8.280 nan 0.000 0.553 318 L N 0.000 121.279 121.223 0.093 0.000 2.949 318 L HA 0.000 4.352 4.340 0.020 0.000 0.249 318 L CA 0.000 54.869 54.840 0.048 0.000 0.813 318 L CB 0.000 42.079 42.059 0.034 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502