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 3a3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDLTVAVVLP LTNTSYPWSW ARVGPAVELA LARVKARPDL LPGWTVRMVL DATA SEQUENCE GSSENAAGVc SDTAAPLAAV DLKWEHSPAV FLGPGcVYSA APVGRFTAHW DATA SEQUENCE RVPLLTAGAP ALGIGVKDEY ALTTRTGPSH VKLGDFVTAL HRRLGWEHQA DATA SEQUENCE LVLYADRLGD DRPcFFIVEG LYMRVRERLN ITVNHQEFVE GDPDHYPKLL DATA SEQUENCE RAVRRKGRVI YIcSSPDAFR NLMLLALNAG LTGEDYVFFH LDVFGQSLKS DATA SEQUENCE AQGLVPQKPW ERGDGQDRSA RQAFQAAKII TYKEPDNPEY LEFLKQLKLL DATA SEQUENCE ADKKFNFTVE DGLKNIIPAS FHDGLLLYVQ AVTETLAQGG TVTDGENITQ DATA SEQUENCE RMWNRSFQGV TGYLKIDRNG DRDTDFSLWD MDPETGAFRV VLNYNGTSQE DATA SEQUENCE LMAVSEHKLY WPLGYPPPDV PKCGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.527 174.600 -0.121 0.000 1.055 1 S CA 0.000 57.942 58.200 -0.430 0.000 1.107 1 S CB 0.000 62.743 63.200 -0.761 0.000 0.593 2 D N 1.110 121.551 120.400 0.068 0.000 2.198 2 D HA 0.379 5.019 4.640 -0.000 0.000 0.245 2 D C -0.809 175.739 176.300 0.413 0.000 1.079 2 D CA -0.247 53.879 54.000 0.211 0.000 0.854 2 D CB 1.732 42.593 40.800 0.102 0.000 1.148 2 D HN 0.433 nan 8.370 nan 0.000 0.456 3 L N 2.372 123.806 121.223 0.351 0.000 2.270 3 L HA 0.193 4.533 4.340 -0.000 0.000 0.286 3 L C -0.251 176.680 176.870 0.102 0.000 1.059 3 L CA -0.226 54.730 54.840 0.193 0.000 0.839 3 L CB 0.445 42.566 42.059 0.103 0.000 1.221 3 L HN 0.180 nan 8.230 nan 0.000 0.431 4 T N 3.830 118.418 114.554 0.057 0.000 2.794 4 T HA 0.317 4.666 4.350 -0.000 0.000 0.296 4 T C -0.124 174.533 174.700 -0.071 0.000 0.949 4 T CA -0.241 61.848 62.100 -0.018 0.000 1.101 4 T CB 1.200 70.047 68.868 -0.036 0.000 0.905 4 T HN 0.261 nan 8.240 nan 0.000 0.516 5 V N 2.998 122.852 119.914 -0.101 0.000 2.417 5 V HA 0.658 4.778 4.120 -0.000 0.000 0.291 5 V C 0.285 176.230 176.094 -0.247 0.000 1.024 5 V CA -1.133 61.075 62.300 -0.153 0.000 0.861 5 V CB 1.334 33.112 31.823 -0.075 0.000 0.985 5 V HN 1.039 nan 8.190 nan 0.000 0.436 6 A N 5.108 127.677 122.820 -0.418 0.000 2.260 6 A HA 0.741 5.061 4.320 -0.000 0.000 0.308 6 A C -0.464 176.913 177.584 -0.346 0.000 1.254 6 A CA -0.395 51.327 52.037 -0.526 0.000 0.874 6 A CB 0.789 19.142 19.000 -1.077 0.000 1.153 6 A HN 0.667 nan 8.150 nan 0.000 0.527 7 V N 3.603 123.375 119.914 -0.237 0.000 2.398 7 V HA 0.369 4.489 4.120 -0.000 0.000 0.286 7 V C -0.290 175.743 176.094 -0.101 0.000 1.026 7 V CA -0.358 61.845 62.300 -0.162 0.000 0.868 7 V CB 1.535 33.157 31.823 -0.334 0.000 0.982 7 V HN 0.589 nan 8.190 nan 0.000 0.443 8 V N 7.381 127.314 119.914 0.032 0.000 2.289 8 V HA 0.543 4.662 4.120 -0.000 0.000 0.272 8 V C -0.236 175.882 176.094 0.039 0.000 1.026 8 V CA -0.095 62.237 62.300 0.054 0.000 0.807 8 V CB 0.779 32.696 31.823 0.158 0.000 1.044 8 V HN 0.660 nan 8.190 nan 0.000 0.443 9 L N 4.447 125.669 121.223 -0.002 0.000 2.397 9 L HA 0.620 4.960 4.340 -0.000 0.000 0.251 9 L C -2.715 174.199 176.870 0.073 0.000 1.064 9 L CA -2.246 52.636 54.840 0.070 0.000 0.859 9 L CB 3.568 45.690 42.059 0.105 0.000 1.468 9 L HN 0.246 nan 8.230 nan 0.000 0.411 10 P HA 0.178 nan 4.420 nan 0.000 0.274 10 P C 0.421 177.813 177.300 0.153 0.000 1.291 10 P CA 0.032 63.212 63.100 0.133 0.000 0.815 10 P CB 0.311 32.120 31.700 0.182 0.000 0.897 11 L N 2.156 123.436 121.223 0.095 0.000 2.240 11 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 11 L C 1.842 178.803 176.870 0.151 0.000 1.106 11 L CA 1.734 56.634 54.840 0.100 0.000 0.793 11 L CB -0.650 41.386 42.059 -0.038 0.000 0.927 11 L HN 0.382 nan 8.230 nan 0.000 0.446 12 T N -5.659 108.964 114.554 0.115 0.000 3.019 12 T HA 0.052 4.402 4.350 -0.000 0.000 0.247 12 T C 0.999 175.747 174.700 0.079 0.000 0.992 12 T CA -0.336 61.824 62.100 0.098 0.000 1.036 12 T CB -0.087 68.828 68.868 0.078 0.000 1.063 12 T HN -0.024 nan 8.240 nan 0.000 0.476 13 N N 3.117 121.876 118.700 0.098 0.000 2.452 13 N HA 0.091 4.831 4.740 -0.000 0.000 0.266 13 N C 0.844 176.352 175.510 -0.004 0.000 1.175 13 N CA 0.610 53.701 53.050 0.068 0.000 0.945 13 N CB 1.526 40.111 38.487 0.163 0.000 1.063 13 N HN 0.557 nan 8.380 nan 0.000 0.472 14 T N -1.171 113.318 114.554 -0.108 0.000 3.122 14 T HA 0.010 4.360 4.350 -0.000 0.000 0.250 14 T C 1.354 175.859 174.700 -0.325 0.000 1.067 14 T CA 0.140 62.053 62.100 -0.311 0.000 0.966 14 T CB -0.206 68.427 68.868 -0.393 0.000 1.002 14 T HN 0.381 nan 8.240 nan 0.000 0.542 15 S N -0.582 114.939 115.700 -0.297 0.000 2.575 15 S HA 0.268 4.738 4.470 -0.000 0.000 0.215 15 S C 0.000 174.289 174.600 -0.518 0.000 0.966 15 S CA -0.784 57.204 58.200 -0.353 0.000 0.911 15 S CB -0.675 62.307 63.200 -0.363 0.000 0.780 15 S HN 0.583 nan 8.310 nan 0.000 0.514 16 Y N 1.779 121.825 120.300 -0.423 0.000 2.320 16 Y HA 0.400 4.949 4.550 -0.000 0.000 0.324 16 Y C -1.681 173.742 175.900 -0.796 0.000 1.190 16 Y CA -2.442 55.178 58.100 -0.801 0.000 1.215 16 Y CB 0.598 38.380 38.460 -1.130 0.000 1.221 16 Y HN -0.000 nan 8.280 nan 0.000 0.486 17 P HA -0.149 nan 4.420 nan 0.000 0.222 17 P C 0.074 177.321 177.300 -0.089 0.000 1.147 17 P CA 1.473 64.352 63.100 -0.368 0.000 0.790 17 P CB -0.047 31.473 31.700 -0.301 0.000 0.780 18 W N -2.524 118.841 121.300 0.109 0.000 3.102 18 W HA 0.512 5.172 4.660 -0.000 0.000 0.401 18 W C -0.172 176.326 176.519 -0.036 0.000 1.070 18 W CA -0.523 56.851 57.345 0.048 0.000 1.921 18 W CB -1.275 28.285 29.460 0.167 0.000 1.118 18 W HN -0.366 nan 8.180 nan 0.000 0.647 19 S N 1.537 117.154 115.700 -0.138 0.000 2.566 19 S HA -0.172 4.298 4.470 -0.000 0.000 0.280 19 S C 1.050 175.631 174.600 -0.031 0.000 1.343 19 S CA -0.188 57.980 58.200 -0.053 0.000 1.036 19 S CB 0.537 63.625 63.200 -0.186 0.000 0.866 19 S HN 0.513 nan 8.310 nan 0.000 0.526 20 W N 2.320 123.528 121.300 -0.154 0.000 2.374 20 W HA -0.197 4.463 4.660 -0.000 0.000 0.288 20 W C 1.998 178.332 176.519 -0.307 0.000 1.218 20 W CA 1.052 58.293 57.345 -0.173 0.000 1.245 20 W CB -0.330 29.103 29.460 -0.044 0.000 1.126 20 W HN 0.872 nan 8.180 nan 0.000 0.545 21 A N 1.143 123.770 122.820 -0.322 0.000 2.076 21 A HA -0.219 4.100 4.320 -0.000 0.000 0.220 21 A C 1.956 179.136 177.584 -0.674 0.000 1.160 21 A CA 1.800 53.525 52.037 -0.521 0.000 0.653 21 A CB -0.514 18.124 19.000 -0.602 0.000 0.801 21 A HN 0.498 nan 8.150 nan 0.000 0.455 22 R N -1.959 118.197 120.500 -0.573 0.000 2.221 22 R HA 0.198 4.538 4.340 -0.000 0.000 0.195 22 R C 1.649 177.696 176.300 -0.422 0.000 0.956 22 R CA 0.826 56.685 56.100 -0.400 0.000 1.064 22 R CB -0.206 29.964 30.300 -0.217 0.000 1.049 22 R HN 0.289 nan 8.270 nan 0.000 0.534 23 V N 1.181 120.809 119.914 -0.477 0.000 2.535 23 V HA -0.017 4.103 4.120 -0.000 0.000 0.246 23 V C 2.339 177.987 176.094 -0.744 0.000 1.045 23 V CA 1.998 64.033 62.300 -0.441 0.000 1.058 23 V CB -0.422 31.134 31.823 -0.445 0.000 0.689 23 V HN 0.499 nan 8.190 nan 0.000 0.461 24 G N 1.235 109.112 108.800 -1.538 0.000 2.459 24 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 24 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 24 G C -0.192 174.019 174.900 -1.149 0.000 1.183 24 G CA 1.165 44.955 45.100 -2.183 0.000 0.776 24 G HN 0.517 nan 8.290 nan 0.000 0.552 25 P HA -0.050 nan 4.420 nan 0.000 0.216 25 P C 2.140 179.289 177.300 -0.252 0.000 1.150 25 P CA 2.014 64.786 63.100 -0.546 0.000 0.837 25 P CB -0.198 31.191 31.700 -0.518 0.000 0.786 26 A N -0.490 122.197 122.820 -0.220 0.000 1.902 26 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 26 A C 2.404 180.119 177.584 0.219 0.000 1.181 26 A CA 1.810 53.927 52.037 0.133 0.000 0.623 26 A CB -1.718 17.466 19.000 0.306 0.000 0.818 26 A HN 0.049 nan 8.150 nan 0.000 0.443 27 V N 0.007 119.940 119.914 0.032 0.000 2.407 27 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 27 V C 2.440 178.595 176.094 0.102 0.000 1.055 27 V CA 2.264 64.615 62.300 0.084 0.000 1.049 27 V CB -0.722 31.150 31.823 0.081 0.000 0.662 27 V HN 0.632 nan 8.190 nan 0.000 0.455 28 E N -0.163 120.077 120.200 0.065 0.000 2.077 28 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 28 E C 2.229 178.903 176.600 0.123 0.000 0.989 28 E CA 1.356 57.819 56.400 0.104 0.000 0.800 28 E CB -0.183 29.586 29.700 0.115 0.000 0.746 28 E HN 0.520 nan 8.360 nan 0.000 0.452 29 L N 0.316 121.633 121.223 0.156 0.000 2.083 29 L HA -0.195 4.144 4.340 -0.000 0.000 0.209 29 L C 2.555 179.581 176.870 0.260 0.000 1.083 29 L CA 0.987 55.959 54.840 0.220 0.000 0.752 29 L CB -0.450 41.767 42.059 0.263 0.000 0.899 29 L HN 0.146 nan 8.230 nan 0.000 0.433 30 A N 0.202 123.151 122.820 0.214 0.000 1.873 30 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 30 A C 2.217 179.824 177.584 0.039 0.000 1.186 30 A CA 1.320 53.338 52.037 -0.032 0.000 0.616 30 A CB -0.678 18.214 19.000 -0.180 0.000 0.823 30 A HN 0.363 nan 8.150 nan 0.000 0.442 31 L N -0.921 120.348 121.223 0.076 0.000 2.275 31 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 31 L C 2.929 179.847 176.870 0.080 0.000 1.119 31 L CA 0.823 55.711 54.840 0.080 0.000 0.790 31 L CB -0.538 41.576 42.059 0.093 0.000 0.919 31 L HN 0.473 nan 8.230 nan 0.000 0.443 32 A N 0.380 123.254 122.820 0.091 0.000 1.930 32 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 32 A C 2.392 180.026 177.584 0.084 0.000 1.176 32 A CA 1.204 53.291 52.037 0.084 0.000 0.632 32 A CB -0.365 18.687 19.000 0.086 0.000 0.819 32 A HN 0.303 nan 8.150 nan 0.000 0.445 33 R N -0.281 120.279 120.500 0.100 0.000 2.081 33 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 33 R C 1.804 178.149 176.300 0.076 0.000 1.131 33 R CA 1.906 58.065 56.100 0.097 0.000 0.960 33 R CB -0.592 29.784 30.300 0.126 0.000 0.856 33 R HN 0.229 nan 8.270 nan 0.000 0.436 34 V N 1.216 121.170 119.914 0.068 0.000 2.295 34 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 34 V C 2.317 178.447 176.094 0.060 0.000 1.049 34 V CA 2.197 64.534 62.300 0.061 0.000 1.024 34 V CB -0.531 31.327 31.823 0.058 0.000 0.648 34 V HN 0.419 nan 8.190 nan 0.000 0.447 35 K N 1.117 121.553 120.400 0.061 0.000 2.211 35 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 35 K C 1.630 178.259 176.600 0.049 0.000 1.047 35 K CA 1.677 57.997 56.287 0.055 0.000 0.935 35 K CB -0.324 32.209 32.500 0.055 0.000 0.728 35 K HN 0.434 nan 8.250 nan 0.000 0.452 36 A N 0.376 123.227 122.820 0.052 0.000 2.307 36 A HA 0.168 4.488 4.320 -0.000 0.000 0.218 36 A C -0.019 177.592 177.584 0.044 0.000 1.228 36 A CA -0.237 51.827 52.037 0.046 0.000 0.857 36 A CB 0.137 19.166 19.000 0.048 0.000 0.897 36 A HN 0.083 nan 8.150 nan 0.000 0.495 37 R N 0.049 120.577 120.500 0.047 0.000 2.415 37 R HA 0.256 4.595 4.340 -0.000 0.000 0.292 37 R C -2.585 173.740 176.300 0.042 0.000 1.295 37 R CA -1.529 54.597 56.100 0.044 0.000 1.137 37 R CB 1.055 31.384 30.300 0.049 0.000 1.135 37 R HN 0.083 nan 8.270 nan 0.000 0.560 38 P HA -0.111 nan 4.420 nan 0.000 0.226 38 P C 0.634 177.956 177.300 0.038 0.000 1.153 38 P CA 0.864 63.986 63.100 0.037 0.000 0.777 38 P CB 0.266 31.983 31.700 0.029 0.000 0.794 39 D N -0.863 119.558 120.400 0.035 0.000 2.348 39 D HA -0.079 4.560 4.640 -0.000 0.000 0.216 39 D C 0.557 176.878 176.300 0.036 0.000 0.970 39 D CA 0.512 54.532 54.000 0.033 0.000 0.889 39 D CB -0.179 40.638 40.800 0.029 0.000 0.912 39 D HN 0.229 nan 8.370 nan 0.000 0.524 40 L N 0.705 121.952 121.223 0.040 0.000 2.325 40 L HA 0.261 4.601 4.340 -0.000 0.000 0.279 40 L C 0.735 177.636 176.870 0.051 0.000 1.054 40 L CA -0.878 53.984 54.840 0.036 0.000 0.804 40 L CB 1.748 43.828 42.059 0.036 0.000 1.200 40 L HN -0.099 nan 8.230 nan 0.000 0.436 41 L N 2.181 123.428 121.223 0.039 0.000 3.795 41 L HA -0.179 4.161 4.340 -0.000 0.000 0.489 41 L C -2.141 174.845 176.870 0.193 0.000 1.259 41 L CA -0.673 54.222 54.840 0.092 0.000 0.765 41 L CB -1.507 40.607 42.059 0.091 0.000 1.519 41 L HN 0.496 nan 8.230 nan 0.000 0.842 42 P HA 0.104 nan 4.420 nan 0.000 0.260 42 P C 1.106 178.514 177.300 0.180 0.000 1.207 42 P CA 1.542 64.726 63.100 0.141 0.000 0.780 42 P CB 0.753 32.514 31.700 0.103 0.000 0.789 43 G N 1.334 110.176 108.800 0.070 0.000 2.176 43 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.252 43 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.252 43 G C -0.824 173.916 174.900 -0.267 0.000 1.024 43 G CA -0.623 44.419 45.100 -0.096 0.000 0.755 43 G HN 0.411 nan 8.290 nan 0.000 0.507 44 W N -0.774 120.522 121.300 -0.006 0.000 3.097 44 W HA 0.607 5.267 4.660 -0.000 0.000 0.335 44 W C -0.063 176.458 176.519 0.002 0.000 1.114 44 W CA -0.746 56.597 57.345 -0.004 0.000 1.231 44 W CB 1.698 31.153 29.460 -0.008 0.000 1.388 44 W HN 0.126 nan 8.180 nan 0.000 0.485 45 T N 2.533 117.220 114.554 0.222 0.000 2.772 45 T HA 0.321 4.670 4.350 -0.000 0.000 0.288 45 T C -0.347 174.445 174.700 0.153 0.000 0.994 45 T CA -0.620 61.568 62.100 0.146 0.000 0.951 45 T CB 0.958 69.873 68.868 0.078 0.000 0.933 45 T HN 0.120 nan 8.240 nan 0.000 0.447 46 V N 6.080 126.072 119.914 0.131 0.000 2.450 46 V HA 0.152 4.272 4.120 -0.000 0.000 0.281 46 V C 0.903 177.046 176.094 0.081 0.000 1.019 46 V CA 0.040 62.407 62.300 0.110 0.000 1.062 46 V CB -0.773 31.113 31.823 0.106 0.000 0.979 46 V HN 0.759 nan 8.190 nan 0.000 0.477 47 R N 5.511 126.047 120.500 0.060 0.000 2.732 47 R HA 0.803 5.143 4.340 -0.000 0.000 0.278 47 R C -1.058 175.234 176.300 -0.012 0.000 0.976 47 R CA -0.967 55.148 56.100 0.025 0.000 0.963 47 R CB 1.726 32.030 30.300 0.007 0.000 1.150 47 R HN 0.420 nan 8.270 nan 0.000 0.478 48 M N 3.071 122.657 119.600 -0.023 0.000 2.243 48 M HA 0.289 4.768 4.480 -0.000 0.000 0.324 48 M C -0.503 175.707 176.300 -0.151 0.000 1.031 48 M CA -1.015 54.252 55.300 -0.055 0.000 0.949 48 M CB 1.784 34.412 32.600 0.048 0.000 1.615 48 M HN 0.666 nan 8.290 nan 0.000 0.430 49 V N 2.544 122.306 119.914 -0.252 0.000 2.513 49 V HA 0.757 4.877 4.120 -0.000 0.000 0.299 49 V C -0.727 175.190 176.094 -0.294 0.000 1.035 49 V CA -0.842 61.251 62.300 -0.345 0.000 0.889 49 V CB 1.921 33.343 31.823 -0.667 0.000 0.988 49 V HN 0.811 nan 8.190 nan 0.000 0.440 50 L N 4.205 125.266 121.223 -0.269 0.000 2.346 50 L HA 0.981 5.320 4.340 -0.000 0.000 0.276 50 L C 0.475 177.228 176.870 -0.195 0.000 1.006 50 L CA -0.436 54.210 54.840 -0.324 0.000 0.817 50 L CB 1.866 43.641 42.059 -0.474 0.000 1.272 50 L HN 0.963 nan 8.230 nan 0.000 0.421 51 G N 0.301 108.999 108.800 -0.169 0.000 2.612 51 G HA2 0.514 4.474 3.960 -0.000 0.000 0.298 51 G HA3 0.514 4.474 3.960 -0.000 0.000 0.298 51 G C -1.674 173.183 174.900 -0.072 0.000 1.336 51 G CA -0.377 44.681 45.100 -0.071 0.000 0.953 51 G HN 0.417 nan 8.290 nan 0.000 0.482 52 S N -0.874 114.808 115.700 -0.030 0.000 2.525 52 S HA 0.486 4.956 4.470 -0.000 0.000 0.290 52 S C 1.456 176.069 174.600 0.022 0.000 1.152 52 S CA 0.087 58.280 58.200 -0.011 0.000 1.072 52 S CB 1.336 64.538 63.200 0.003 0.000 1.027 52 S HN 1.116 nan 8.310 nan 0.000 0.500 53 S N 2.678 118.398 115.700 0.032 0.000 2.558 53 S HA 0.191 4.661 4.470 -0.000 0.000 0.217 53 S C 0.190 174.822 174.600 0.053 0.000 0.975 53 S CA -0.185 58.040 58.200 0.043 0.000 0.912 53 S CB -0.296 62.925 63.200 0.036 0.000 0.776 53 S HN 0.776 nan 8.310 nan 0.000 0.526 54 E N 3.004 123.241 120.200 0.062 0.000 2.338 54 E HA 0.246 4.596 4.350 -0.000 0.000 0.272 54 E C 0.015 176.656 176.600 0.069 0.000 1.029 54 E CA -0.586 55.863 56.400 0.082 0.000 0.872 54 E CB 0.469 30.228 29.700 0.098 0.000 1.015 54 E HN 0.597 nan 8.360 nan 0.000 0.417 55 N N 1.633 120.378 118.700 0.074 0.000 2.328 55 N HA 0.089 4.829 4.740 -0.000 0.000 0.277 55 N C 0.689 176.232 175.510 0.055 0.000 1.286 55 N CA 0.102 53.187 53.050 0.059 0.000 0.949 55 N CB 0.039 38.560 38.487 0.057 0.000 1.136 55 N HN 0.411 nan 8.380 nan 0.000 0.550 56 A N -0.724 122.123 122.820 0.045 0.000 1.933 56 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 56 A C 2.108 179.719 177.584 0.045 0.000 1.175 56 A CA 2.175 54.236 52.037 0.040 0.000 0.628 56 A CB -1.594 17.424 19.000 0.031 0.000 0.814 56 A HN 0.864 nan 8.150 nan 0.000 0.444 57 A N -1.927 120.923 122.820 0.050 0.000 2.178 57 A HA 0.317 4.637 4.320 -0.000 0.000 0.218 57 A C 1.999 179.623 177.584 0.067 0.000 1.157 57 A CA 1.548 53.617 52.037 0.053 0.000 0.689 57 A CB -0.991 18.041 19.000 0.054 0.000 0.787 57 A HN 1.971 nan 8.150 nan 0.000 0.465 58 G N -1.942 106.905 108.800 0.080 0.000 2.175 58 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.244 58 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.244 58 G C 0.413 175.407 174.900 0.157 0.000 0.982 58 G CA 0.607 45.767 45.100 0.099 0.000 0.641 58 G HN 1.771 nan 8.290 nan 0.000 0.527 59 V N -0.962 119.053 119.914 0.169 0.000 2.837 59 V HA 0.760 4.880 4.120 -0.000 0.000 0.310 59 V C 1.422 177.642 176.094 0.210 0.000 1.059 59 V CA -1.096 61.362 62.300 0.263 0.000 1.004 59 V CB 1.175 33.143 31.823 0.242 0.000 1.045 59 V HN 1.377 nan 8.190 nan 0.000 0.465 60 c N 2.557 121.277 118.600 0.200 0.000 2.653 60 c HA 0.699 5.269 4.570 -0.000 0.000 0.421 60 c C 0.661 174.820 174.090 0.116 0.000 1.334 60 c CA 0.315 56.686 56.329 0.070 0.000 1.885 60 c CB -0.709 41.741 42.510 -0.101 0.000 2.645 60 c HN 1.429 nan 8.230 nan 0.000 0.601 61 S N 1.488 117.243 115.700 0.093 0.000 2.542 61 S HA 0.472 4.942 4.470 -0.000 0.000 0.293 61 S C 0.718 175.372 174.600 0.090 0.000 1.089 61 S CA -0.040 58.214 58.200 0.089 0.000 0.961 61 S CB 1.477 64.718 63.200 0.069 0.000 1.062 61 S HN 0.913 nan 8.310 nan 0.000 0.483 62 D N 2.528 122.979 120.400 0.086 0.000 2.371 62 D HA 0.011 4.651 4.640 -0.000 0.000 0.221 62 D C 1.102 177.448 176.300 0.076 0.000 0.986 62 D CA 1.013 55.070 54.000 0.095 0.000 0.899 62 D CB -0.257 40.594 40.800 0.084 0.000 0.902 62 D HN 0.465 nan 8.370 nan 0.000 0.530 63 T N -0.433 114.156 114.554 0.060 0.000 3.087 63 T HA 0.296 4.646 4.350 -0.000 0.000 0.237 63 T C 2.053 176.784 174.700 0.052 0.000 0.990 63 T CA 0.820 62.953 62.100 0.055 0.000 1.160 63 T CB -0.212 68.680 68.868 0.041 0.000 0.923 63 T HN 0.246 nan 8.240 nan 0.000 0.442 64 A N 1.761 124.611 122.820 0.049 0.000 1.940 64 A HA 0.089 4.409 4.320 -0.000 0.000 0.219 64 A C 2.502 180.114 177.584 0.045 0.000 1.176 64 A CA 2.065 54.128 52.037 0.044 0.000 0.631 64 A CB -1.058 17.971 19.000 0.047 0.000 0.814 64 A HN 0.501 nan 8.150 nan 0.000 0.446 65 A N 0.202 123.053 122.820 0.052 0.000 1.841 65 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 65 A C 0.456 178.068 177.584 0.047 0.000 1.195 65 A CA 1.633 53.701 52.037 0.053 0.000 0.611 65 A CB -1.503 17.527 19.000 0.051 0.000 0.835 65 A HN 0.502 nan 8.150 nan 0.000 0.443 66 P HA -0.112 nan 4.420 nan 0.000 0.218 66 P C 1.340 178.596 177.300 -0.074 0.000 1.149 66 P CA 0.794 63.889 63.100 -0.008 0.000 0.817 66 P CB -0.151 31.619 31.700 0.116 0.000 0.785 67 L N 0.315 121.532 121.223 -0.010 0.000 2.042 67 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 67 L C 2.827 179.704 176.870 0.011 0.000 1.076 67 L CA 2.162 56.996 54.840 -0.009 0.000 0.749 67 L CB -1.933 40.133 42.059 0.013 0.000 0.893 67 L HN -0.040 nan 8.230 nan 0.000 0.432 68 A N -0.991 121.852 122.820 0.038 0.000 1.898 68 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 68 A C 2.486 180.150 177.584 0.132 0.000 1.181 68 A CA 1.584 53.663 52.037 0.069 0.000 0.620 68 A CB -0.890 18.148 19.000 0.063 0.000 0.819 68 A HN 0.382 nan 8.150 nan 0.000 0.442 69 A N -0.524 122.394 122.820 0.163 0.000 1.908 69 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 69 A C 2.244 180.031 177.584 0.338 0.000 1.181 69 A CA 1.857 54.100 52.037 0.343 0.000 0.627 69 A CB -0.923 18.164 19.000 0.144 0.000 0.818 69 A HN 0.365 nan 8.150 nan 0.000 0.445 70 V N 0.529 120.521 119.914 0.131 0.000 2.261 70 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 70 V C 2.252 178.394 176.094 0.080 0.000 1.047 70 V CA 2.329 64.678 62.300 0.081 0.000 1.015 70 V CB -0.829 30.945 31.823 -0.081 0.000 0.642 70 V HN 0.507 nan 8.190 nan 0.000 0.446 71 D N 0.184 120.630 120.400 0.077 0.000 2.106 71 D HA -0.179 4.461 4.640 -0.000 0.000 0.191 71 D C 2.118 178.494 176.300 0.128 0.000 0.997 71 D CA 1.475 55.531 54.000 0.093 0.000 0.834 71 D CB -0.368 40.470 40.800 0.063 0.000 0.956 71 D HN 0.340 nan 8.370 nan 0.000 0.448 72 L N 0.213 121.526 121.223 0.150 0.000 2.083 72 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 72 L C 2.367 179.298 176.870 0.101 0.000 1.083 72 L CA 0.922 55.864 54.840 0.171 0.000 0.752 72 L CB -0.383 41.759 42.059 0.137 0.000 0.899 72 L HN -0.020 nan 8.230 nan 0.000 0.433 73 K N 0.283 120.746 120.400 0.104 0.000 2.009 73 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 73 K C 2.009 178.532 176.600 -0.129 0.000 1.049 73 K CA 1.694 57.929 56.287 -0.086 0.000 0.929 73 K CB -0.703 31.486 32.500 -0.519 0.000 0.714 73 K HN 0.435 nan 8.250 nan 0.000 0.440 74 W N 1.681 122.856 121.300 -0.210 0.000 2.332 74 W HA -0.234 4.426 4.660 -0.000 0.000 0.321 74 W C 1.343 177.745 176.519 -0.196 0.000 1.219 74 W CA 2.192 59.426 57.345 -0.184 0.000 1.277 74 W CB -0.390 28.986 29.460 -0.140 0.000 1.161 74 W HN 0.221 nan 8.180 nan 0.000 0.476 75 E N -1.302 118.763 120.200 -0.226 0.000 2.150 75 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 75 E C 1.740 177.910 176.600 -0.717 0.000 0.985 75 E CA 1.416 57.491 56.400 -0.541 0.000 0.814 75 E CB -0.238 29.146 29.700 -0.527 0.000 0.752 75 E HN 0.378 nan 8.360 nan 0.000 0.466 76 H N -1.407 117.557 119.070 -0.177 0.000 3.170 76 H HA 0.266 4.821 4.556 -0.000 0.000 0.264 76 H C 0.034 175.266 175.328 -0.160 0.000 1.113 76 H CA 0.150 56.104 56.048 -0.155 0.000 1.194 76 H CB 0.911 30.598 29.762 -0.125 0.000 1.553 76 H HN -0.087 nan 8.280 nan 0.000 0.538 77 S N 2.543 118.176 115.700 -0.111 0.000 3.336 77 S HA -0.113 4.357 4.470 -0.000 0.000 0.362 77 S C -2.326 172.244 174.600 -0.050 0.000 0.941 77 S CA -0.028 58.109 58.200 -0.105 0.000 1.297 77 S CB -1.042 62.085 63.200 -0.122 0.000 0.915 77 S HN 0.448 nan 8.310 nan 0.000 0.527 78 P HA 0.271 nan 4.420 nan 0.000 0.269 78 P C 0.770 178.052 177.300 -0.031 0.000 1.209 78 P CA -0.033 63.005 63.100 -0.104 0.000 0.776 78 P CB 0.792 32.296 31.700 -0.326 0.000 0.876 79 A N 2.509 125.316 122.820 -0.020 0.000 2.067 79 A HA 0.163 4.483 4.320 -0.000 0.000 0.217 79 A C 0.874 178.490 177.584 0.053 0.000 1.156 79 A CA 1.048 53.099 52.037 0.024 0.000 0.683 79 A CB -0.158 18.851 19.000 0.015 0.000 0.808 79 A HN 0.484 nan 8.150 nan 0.000 0.455 80 V N -1.677 118.224 119.914 -0.020 0.000 3.098 80 V HA 0.550 4.670 4.120 -0.000 0.000 0.294 80 V C -2.160 173.880 176.094 -0.091 0.000 1.351 80 V CA -1.110 61.163 62.300 -0.044 0.000 0.999 80 V CB 1.844 33.442 31.823 -0.376 0.000 1.104 80 V HN 0.176 nan 8.190 nan 0.000 0.438 81 F N 4.979 124.901 119.950 -0.047 0.000 2.421 81 F HA 0.743 5.270 4.527 -0.000 0.000 0.337 81 F C -0.169 175.616 175.800 -0.024 0.000 1.105 81 F CA -0.553 57.444 58.000 -0.004 0.000 1.049 81 F CB 1.870 40.908 39.000 0.065 0.000 1.139 81 F HN 0.397 nan 8.300 nan 0.000 0.479 82 L N 3.226 124.530 121.223 0.134 0.000 2.305 82 L HA 0.811 5.151 4.340 -0.000 0.000 0.284 82 L C 0.038 177.060 176.870 0.253 0.000 1.013 82 L CA 0.156 55.108 54.840 0.187 0.000 0.819 82 L CB 0.793 42.943 42.059 0.153 0.000 1.227 82 L HN 0.802 nan 8.230 nan 0.000 0.417 83 G N 4.503 113.509 108.800 0.344 0.000 2.760 83 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.246 83 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.246 83 G C -3.009 171.978 174.900 0.145 0.000 1.359 83 G CA -0.686 44.573 45.100 0.264 0.000 0.861 83 G HN 0.565 nan 8.290 nan 0.000 0.541 84 P HA 0.395 nan 4.420 nan 0.000 0.274 84 P C 1.058 178.249 177.300 -0.181 0.000 1.256 84 P CA 0.667 63.749 63.100 -0.030 0.000 0.795 84 P CB 0.680 32.343 31.700 -0.061 0.000 1.038 85 G N -0.731 107.790 108.800 -0.466 0.000 2.559 85 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.209 85 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.209 85 G C -0.001 174.019 174.900 -1.466 0.000 1.151 85 G CA 0.275 44.629 45.100 -1.242 0.000 0.824 85 G HN 0.507 nan 8.290 nan 0.000 0.543 86 c N 1.279 119.338 118.600 -0.902 0.000 2.653 86 c HA 0.225 4.794 4.570 -0.000 0.000 0.421 86 c C 2.261 176.128 174.090 -0.372 0.000 1.334 86 c CA -0.686 55.403 56.329 -0.399 0.000 1.885 86 c CB 1.001 43.495 42.510 -0.026 0.000 2.645 86 c HN 0.252 nan 8.230 nan 0.000 0.601 87 V N 2.737 122.399 119.914 -0.421 0.000 2.282 87 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 87 V C 1.756 177.609 176.094 -0.402 0.000 1.057 87 V CA 2.187 64.136 62.300 -0.585 0.000 1.032 87 V CB -0.918 30.256 31.823 -1.082 0.000 0.645 87 V HN 0.983 nan 8.190 nan 0.000 0.447 88 Y N 0.027 120.270 120.300 -0.094 0.000 2.274 88 Y HA -0.195 4.355 4.550 -0.000 0.000 0.290 88 Y C 2.794 178.686 175.900 -0.014 0.000 1.145 88 Y CA 1.325 59.424 58.100 -0.003 0.000 1.203 88 Y CB -0.123 38.383 38.460 0.077 0.000 0.984 88 Y HN 0.200 nan 8.280 nan 0.000 0.533 89 S N -0.442 115.310 115.700 0.086 0.000 2.377 89 S HA -0.101 4.368 4.470 -0.000 0.000 0.223 89 S C 2.267 176.861 174.600 -0.010 0.000 1.030 89 S CA 0.763 58.985 58.200 0.037 0.000 0.970 89 S CB -0.385 62.815 63.200 0.001 0.000 0.830 89 S HN 0.494 nan 8.310 nan 0.000 0.473 90 A N 1.764 124.524 122.820 -0.100 0.000 1.930 90 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 90 A C 2.314 179.859 177.584 -0.064 0.000 1.175 90 A CA 1.615 53.575 52.037 -0.129 0.000 0.627 90 A CB -1.073 17.772 19.000 -0.258 0.000 0.815 90 A HN 0.483 nan 8.150 nan 0.000 0.443 91 A N 0.616 123.405 122.820 -0.052 0.000 1.859 91 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 91 A C 0.495 178.196 177.584 0.194 0.000 1.198 91 A CA 1.975 54.060 52.037 0.081 0.000 0.629 91 A CB -1.696 17.354 19.000 0.083 0.000 0.830 91 A HN 0.510 nan 8.150 nan 0.000 0.446 92 P HA -0.055 nan 4.420 nan 0.000 0.217 92 P C 1.595 178.968 177.300 0.121 0.000 1.151 92 P CA 1.355 64.515 63.100 0.099 0.000 0.828 92 P CB -0.246 31.530 31.700 0.127 0.000 0.788 93 V N 0.745 120.713 119.914 0.091 0.000 2.358 93 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 93 V C 2.865 178.922 176.094 -0.060 0.000 1.047 93 V CA 2.417 64.725 62.300 0.013 0.000 1.035 93 V CB -1.899 29.905 31.823 -0.032 0.000 0.658 93 V HN 0.171 nan 8.190 nan 0.000 0.452 94 G N -0.239 108.589 108.800 0.046 0.000 2.432 94 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 94 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 94 G C 1.712 176.593 174.900 -0.031 0.000 1.135 94 G CA 0.278 45.454 45.100 0.127 0.000 0.767 94 G HN 0.310 nan 8.290 nan 0.000 0.550 95 R N -0.232 120.169 120.500 -0.165 0.000 2.090 95 R HA 0.105 4.445 4.340 -0.000 0.000 0.228 95 R C 2.232 178.255 176.300 -0.462 0.000 1.110 95 R CA 0.453 56.309 56.100 -0.407 0.000 0.973 95 R CB -1.012 29.018 30.300 -0.451 0.000 0.869 95 R HN 0.478 nan 8.270 nan 0.000 0.440 96 F N 1.252 120.886 119.950 -0.526 0.000 2.075 96 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 96 F C 2.713 177.759 175.800 -1.255 0.000 1.113 96 F CA 2.001 59.410 58.000 -0.985 0.000 1.218 96 F CB -0.561 37.737 39.000 -1.171 0.000 0.984 96 F HN 0.144 nan 8.300 nan 0.000 0.472 97 T N -1.810 112.367 114.554 -0.629 0.000 2.833 97 T HA -0.172 4.177 4.350 -0.000 0.000 0.269 97 T C 2.040 176.670 174.700 -0.116 0.000 1.054 97 T CA 0.954 62.867 62.100 -0.312 0.000 1.135 97 T CB -0.851 67.887 68.868 -0.217 0.000 0.869 97 T HN 0.221 nan 8.240 nan 0.000 0.466 98 A N 1.451 124.180 122.820 -0.152 0.000 1.902 98 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 98 A C 2.227 179.780 177.584 -0.051 0.000 1.181 98 A CA 2.021 54.008 52.037 -0.084 0.000 0.623 98 A CB -1.185 17.735 19.000 -0.134 0.000 0.818 98 A HN 0.757 nan 8.150 nan 0.000 0.443 99 H N -2.044 116.885 119.070 -0.235 0.000 2.428 99 H HA -0.119 4.436 4.556 -0.000 0.000 0.296 99 H C 1.448 176.815 175.328 0.065 0.000 1.062 99 H CA 1.692 57.648 56.048 -0.155 0.000 1.350 99 H CB -0.148 29.442 29.762 -0.287 0.000 1.403 99 H HN 0.614 nan 8.280 nan 0.000 0.533 100 W N 0.936 122.237 121.300 0.002 0.000 2.905 100 W HA 0.197 4.857 4.660 -0.000 0.000 0.251 100 W C 0.368 176.867 176.519 -0.033 0.000 1.305 100 W CA 0.551 57.877 57.345 -0.031 0.000 1.465 100 W CB -0.220 29.282 29.460 0.069 0.000 1.122 100 W HN 0.212 nan 8.180 nan 0.000 0.659 101 R N -0.633 119.957 120.500 0.150 0.000 3.525 101 R HA -0.168 4.172 4.340 -0.000 0.000 0.276 101 R C -0.569 175.803 176.300 0.119 0.000 1.116 101 R CA 0.460 56.611 56.100 0.084 0.000 0.745 101 R CB -2.537 27.785 30.300 0.037 0.000 1.185 101 R HN -0.105 nan 8.270 nan 0.000 0.454 102 V N 1.432 121.464 119.914 0.196 0.000 2.398 102 V HA 0.302 4.422 4.120 -0.000 0.000 0.286 102 V C -1.759 174.443 176.094 0.179 0.000 1.026 102 V CA -1.982 60.452 62.300 0.223 0.000 0.868 102 V CB 1.924 33.979 31.823 0.387 0.000 0.982 102 V HN -0.043 nan 8.190 nan 0.000 0.443 103 P HA 0.206 nan 4.420 nan 0.000 0.268 103 P C -0.777 176.596 177.300 0.123 0.000 1.205 103 P CA -0.010 63.148 63.100 0.096 0.000 0.771 103 P CB 0.619 32.365 31.700 0.076 0.000 0.858 104 L N 3.942 125.225 121.223 0.100 0.000 2.362 104 L HA 0.518 4.858 4.340 -0.000 0.000 0.275 104 L C -1.314 175.585 176.870 0.048 0.000 0.998 104 L CA -0.787 54.118 54.840 0.109 0.000 0.820 104 L CB 0.941 43.050 42.059 0.082 0.000 1.270 104 L HN 0.194 nan 8.230 nan 0.000 0.415 105 L N 4.601 125.835 121.223 0.020 0.000 2.322 105 L HA 0.693 5.033 4.340 -0.000 0.000 0.281 105 L C -0.289 176.558 176.870 -0.039 0.000 1.014 105 L CA -0.210 54.610 54.840 -0.034 0.000 0.815 105 L CB 2.075 44.087 42.059 -0.079 0.000 1.247 105 L HN 0.621 nan 8.230 nan 0.000 0.421 106 T N 1.143 115.582 114.554 -0.191 0.000 2.932 106 T HA 0.598 4.948 4.350 -0.000 0.000 0.318 106 T C -0.154 174.158 174.700 -0.647 0.000 1.265 106 T CA 0.150 62.026 62.100 -0.373 0.000 1.036 106 T CB 1.801 70.562 68.868 -0.178 0.000 1.209 106 T HN 0.590 nan 8.240 nan 0.000 0.484 107 A N 2.085 124.218 122.820 -1.145 0.000 2.431 107 A HA 0.673 4.993 4.320 -0.000 0.000 0.239 107 A C 1.118 178.494 177.584 -0.346 0.000 1.230 107 A CA 0.659 52.252 52.037 -0.740 0.000 0.928 107 A CB -0.176 18.323 19.000 -0.835 0.000 1.006 107 A HN 0.906 nan 8.150 nan 0.000 0.520 108 G N -1.906 106.703 108.800 -0.318 0.000 2.882 108 G HA2 0.493 4.453 3.960 -0.000 0.000 0.164 108 G HA3 0.493 4.453 3.960 -0.000 0.000 0.164 108 G C 0.819 175.479 174.900 -0.400 0.000 1.429 108 G CA 0.007 44.896 45.100 -0.351 0.000 1.059 108 G HN 1.507 nan 8.290 nan 0.000 0.581 109 A N -0.273 122.248 122.820 -0.499 0.000 2.640 109 A HA -0.102 4.217 4.320 -0.000 0.000 0.300 109 A C -0.572 176.743 177.584 -0.449 0.000 1.499 109 A CA 1.225 52.981 52.037 -0.467 0.000 0.759 109 A CB -1.456 17.296 19.000 -0.414 0.000 1.048 109 A HN 0.442 nan 8.150 nan 0.000 0.450 110 P HA 0.173 nan 4.420 nan 0.000 0.237 110 P C 0.782 177.766 177.300 -0.527 0.000 1.178 110 P CA 1.191 63.937 63.100 -0.590 0.000 0.766 110 P CB -0.276 30.841 31.700 -0.972 0.000 0.876 111 A N 0.462 123.020 122.820 -0.436 0.000 2.531 111 A HA 0.028 4.348 4.320 -0.000 0.000 0.236 111 A C 1.465 178.937 177.584 -0.188 0.000 1.062 111 A CA -0.324 51.542 52.037 -0.286 0.000 0.760 111 A CB -0.301 18.334 19.000 -0.608 0.000 0.995 111 A HN 0.142 nan 8.150 nan 0.000 0.501 112 L N 3.474 124.671 121.223 -0.043 0.000 2.021 112 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 112 L C 2.280 179.109 176.870 -0.067 0.000 1.074 112 L CA 3.098 57.914 54.840 -0.040 0.000 0.760 112 L CB -0.884 41.180 42.059 0.009 0.000 0.889 112 L HN 0.792 nan 8.230 nan 0.000 0.433 113 G N -0.034 108.736 108.800 -0.050 0.000 2.475 113 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 113 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 113 G C 1.454 176.278 174.900 -0.128 0.000 1.125 113 G CA 1.034 46.123 45.100 -0.019 0.000 0.755 113 G HN 0.460 nan 8.290 nan 0.000 0.565 114 I N 1.711 122.048 120.570 -0.389 0.000 2.676 114 I HA -0.020 4.150 4.170 -0.000 0.000 0.259 114 I C 2.824 178.760 176.117 -0.302 0.000 1.194 114 I CA 0.964 61.845 61.300 -0.699 0.000 1.473 114 I CB -1.476 36.127 38.000 -0.661 0.000 1.096 114 I HN 0.211 nan 8.210 nan 0.000 0.443 115 G N 0.945 109.639 108.800 -0.176 0.000 2.598 115 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.215 115 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.215 115 G C 0.885 175.772 174.900 -0.021 0.000 1.131 115 G CA -0.003 45.030 45.100 -0.111 0.000 0.785 115 G HN 0.242 nan 8.290 nan 0.000 0.539 116 V N 2.146 122.099 119.914 0.064 0.000 2.326 116 V HA 0.117 4.237 4.120 -0.000 0.000 0.249 116 V C 0.972 177.169 176.094 0.172 0.000 1.114 116 V CA -0.185 62.182 62.300 0.111 0.000 1.028 116 V CB 0.691 32.590 31.823 0.125 0.000 1.170 116 V HN 0.164 nan 8.190 nan 0.000 0.494 117 K N 1.593 122.067 120.400 0.123 0.000 2.432 117 K HA -0.012 4.308 4.320 -0.000 0.000 0.196 117 K C 1.266 177.954 176.600 0.146 0.000 1.038 117 K CA 0.327 56.723 56.287 0.182 0.000 0.986 117 K CB 0.133 32.768 32.500 0.225 0.000 0.782 117 K HN 0.549 nan 8.250 nan 0.000 0.485 118 D N 1.459 121.910 120.400 0.086 0.000 2.144 118 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 118 D C 1.658 177.944 176.300 -0.022 0.000 0.984 118 D CA 1.185 55.206 54.000 0.036 0.000 0.834 118 D CB 0.248 41.060 40.800 0.020 0.000 0.955 118 D HN 0.385 nan 8.370 nan 0.000 0.465 119 E N -0.630 119.535 120.200 -0.059 0.000 2.042 119 E HA -0.072 4.277 4.350 -0.000 0.000 0.189 119 E C 0.444 176.827 176.600 -0.363 0.000 0.974 119 E CA 0.383 56.634 56.400 -0.248 0.000 0.806 119 E CB 0.008 29.498 29.700 -0.349 0.000 0.769 119 E HN 0.312 nan 8.360 nan 0.000 0.451 120 Y N 1.000 121.292 120.300 -0.013 0.000 2.903 120 Y HA 0.318 4.867 4.550 -0.000 0.000 0.387 120 Y C 0.002 175.932 175.900 0.051 0.000 1.189 120 Y CA -0.833 57.261 58.100 -0.010 0.000 1.856 120 Y CB -0.035 38.408 38.460 -0.029 0.000 1.917 120 Y HN -0.030 nan 8.280 nan 0.000 0.448 121 A N 0.938 123.812 122.820 0.089 0.000 2.477 121 A HA 0.338 4.658 4.320 -0.000 0.000 0.246 121 A C 0.956 178.601 177.584 0.101 0.000 1.078 121 A CA -0.124 51.972 52.037 0.100 0.000 0.770 121 A CB -0.056 18.955 19.000 0.018 0.000 1.011 121 A HN 0.905 nan 8.150 nan 0.000 0.494 122 L N 0.460 121.741 121.223 0.098 0.000 4.496 122 L HA -0.181 4.159 4.340 -0.000 0.000 0.419 122 L C 0.437 177.409 176.870 0.169 0.000 1.139 122 L CA 0.653 55.521 54.840 0.046 0.000 0.975 122 L CB -2.686 39.370 42.059 -0.005 0.000 2.099 122 L HN 0.723 nan 8.230 nan 0.000 0.818 123 T N 0.890 115.605 114.554 0.270 0.000 2.749 123 T HA 0.394 4.744 4.350 -0.000 0.000 0.295 123 T C 0.552 175.424 174.700 0.286 0.000 0.936 123 T CA 0.224 62.450 62.100 0.209 0.000 1.060 123 T CB 1.245 70.194 68.868 0.136 0.000 0.904 123 T HN 0.073 nan 8.240 nan 0.000 0.500 124 T N 5.409 120.083 114.554 0.200 0.000 2.770 124 T HA 0.393 4.743 4.350 -0.000 0.000 0.283 124 T C 0.170 174.843 174.700 -0.046 0.000 0.988 124 T CA -0.729 61.471 62.100 0.167 0.000 0.957 124 T CB 0.826 69.867 68.868 0.288 0.000 0.930 124 T HN 0.351 nan 8.240 nan 0.000 0.443 125 R N 2.034 122.445 120.500 -0.147 0.000 2.229 125 R HA 0.378 4.717 4.340 -0.000 0.000 0.332 125 R C 0.959 177.125 176.300 -0.224 0.000 0.989 125 R CA -0.335 55.634 56.100 -0.218 0.000 0.842 125 R CB 0.855 31.006 30.300 -0.249 0.000 1.119 125 R HN 0.760 nan 8.270 nan 0.000 0.456 126 T N -1.503 112.898 114.554 -0.255 0.000 3.085 126 T HA 0.222 4.572 4.350 -0.000 0.000 0.264 126 T C 0.802 175.355 174.700 -0.246 0.000 1.019 126 T CA -0.318 61.645 62.100 -0.228 0.000 0.910 126 T CB 0.805 69.549 68.868 -0.207 0.000 1.059 126 T HN 0.526 nan 8.240 nan 0.000 0.542 127 G N 1.679 110.310 108.800 -0.281 0.000 2.938 127 G HA2 0.704 4.664 3.960 -0.000 0.000 0.258 127 G HA3 0.704 4.664 3.960 -0.000 0.000 0.258 127 G C -3.028 171.703 174.900 -0.282 0.000 1.356 127 G CA -2.032 42.910 45.100 -0.264 0.000 1.052 127 G HN 0.090 nan 8.290 nan 0.000 0.550 128 P HA 0.280 nan 4.420 nan 0.000 0.272 128 P C -0.381 176.767 177.300 -0.254 0.000 1.230 128 P CA -0.231 62.658 63.100 -0.351 0.000 0.788 128 P CB 1.259 32.550 31.700 -0.681 0.000 0.949 129 S N -0.567 115.033 115.700 -0.167 0.000 2.595 129 S HA 0.396 4.866 4.470 -0.000 0.000 0.281 129 S C 0.480 175.055 174.600 -0.043 0.000 1.117 129 S CA -0.533 57.533 58.200 -0.224 0.000 0.873 129 S CB 0.845 63.924 63.200 -0.203 0.000 1.108 129 S HN 0.371 nan 8.310 nan 0.000 0.477 130 H N 1.037 120.120 119.070 0.021 0.000 2.502 130 H HA 0.037 4.592 4.556 -0.000 0.000 0.283 130 H C 2.174 177.507 175.328 0.009 0.000 1.015 130 H CA 1.484 57.556 56.048 0.041 0.000 1.298 130 H CB -0.485 29.280 29.762 0.004 0.000 1.411 130 H HN 0.584 nan 8.280 nan 0.000 0.556 131 V N -0.330 119.633 119.914 0.082 0.000 2.490 131 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 131 V C 2.101 178.225 176.094 0.050 0.000 1.061 131 V CA 1.295 63.610 62.300 0.025 0.000 1.064 131 V CB -0.305 31.510 31.823 -0.013 0.000 0.670 131 V HN 0.101 nan 8.190 nan 0.000 0.461 132 K N 0.611 121.085 120.400 0.124 0.000 2.147 132 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 132 K C 2.075 178.798 176.600 0.206 0.000 1.049 132 K CA 1.533 57.958 56.287 0.231 0.000 0.936 132 K CB -0.812 31.881 32.500 0.321 0.000 0.722 132 K HN 0.537 nan 8.250 nan 0.000 0.446 133 L N 0.895 122.194 121.223 0.126 0.000 2.093 133 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 133 L C 2.079 178.790 176.870 -0.266 0.000 1.085 133 L CA 1.970 56.649 54.840 -0.270 0.000 0.755 133 L CB -0.980 41.012 42.059 -0.112 0.000 0.904 133 L HN 0.208 nan 8.230 nan 0.000 0.435 134 G N -1.042 107.662 108.800 -0.160 0.000 2.442 134 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 134 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 134 G C 1.269 176.049 174.900 -0.199 0.000 1.141 134 G CA 0.894 45.874 45.100 -0.200 0.000 0.763 134 G HN 0.416 nan 8.290 nan 0.000 0.554 135 D N -0.084 120.250 120.400 -0.110 0.000 2.117 135 D HA -0.103 4.536 4.640 -0.000 0.000 0.197 135 D C 1.955 178.090 176.300 -0.274 0.000 0.987 135 D CA 0.536 54.496 54.000 -0.066 0.000 0.829 135 D CB -0.360 40.525 40.800 0.141 0.000 0.961 135 D HN 0.293 nan 8.370 nan 0.000 0.460 136 F N 1.535 121.084 119.950 -0.668 0.000 2.102 136 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 136 F C 2.146 177.589 175.800 -0.595 0.000 1.105 136 F CA 0.923 58.290 58.000 -1.055 0.000 1.239 136 F CB -0.518 37.768 39.000 -1.189 0.000 0.991 136 F HN -0.215 nan 8.300 nan 0.000 0.474 137 V N 0.072 119.588 119.914 -0.662 0.000 2.295 137 V HA -0.330 3.789 4.120 -0.000 0.000 0.246 137 V C 2.378 178.247 176.094 -0.375 0.000 1.049 137 V CA 2.391 64.350 62.300 -0.568 0.000 1.024 137 V CB -1.300 30.190 31.823 -0.555 0.000 0.648 137 V HN 0.431 nan 8.190 nan 0.000 0.447 138 T N 0.534 114.885 114.554 -0.339 0.000 2.624 138 T HA -0.299 4.051 4.350 -0.000 0.000 0.268 138 T C 2.052 176.669 174.700 -0.138 0.000 1.041 138 T CA 2.093 64.063 62.100 -0.216 0.000 1.159 138 T CB -0.549 68.224 68.868 -0.159 0.000 0.863 138 T HN 0.609 nan 8.240 nan 0.000 0.434 139 A N 1.039 123.748 122.820 -0.184 0.000 1.865 139 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 139 A C 2.373 179.882 177.584 -0.125 0.000 1.191 139 A CA 1.355 53.333 52.037 -0.099 0.000 0.623 139 A CB -1.013 17.974 19.000 -0.021 0.000 0.826 139 A HN 0.476 nan 8.150 nan 0.000 0.444 140 L N -1.204 119.856 121.223 -0.272 0.000 2.013 140 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 140 L C 2.692 179.494 176.870 -0.113 0.000 1.073 140 L CA 1.988 56.696 54.840 -0.219 0.000 0.753 140 L CB -0.717 41.142 42.059 -0.332 0.000 0.890 140 L HN 0.576 nan 8.230 nan 0.000 0.432 141 H N -0.851 118.158 119.070 -0.102 0.000 2.423 141 H HA -0.122 4.434 4.556 -0.000 0.000 0.297 141 H C 2.410 177.676 175.328 -0.103 0.000 1.075 141 H CA 1.125 57.178 56.048 0.009 0.000 1.342 141 H CB 0.200 30.032 29.762 0.117 0.000 1.395 141 H HN 0.341 nan 8.280 nan 0.000 0.530 142 R N 0.404 120.912 120.500 0.013 0.000 2.090 142 R HA -0.048 4.291 4.340 -0.000 0.000 0.228 142 R C 2.490 178.737 176.300 -0.088 0.000 1.110 142 R CA 0.521 56.600 56.100 -0.036 0.000 0.973 142 R CB -0.031 30.258 30.300 -0.019 0.000 0.869 142 R HN 0.181 nan 8.270 nan 0.000 0.440 143 R N 0.884 121.321 120.500 -0.105 0.000 2.081 143 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 143 R C 1.530 177.702 176.300 -0.213 0.000 1.131 143 R CA 1.299 57.330 56.100 -0.116 0.000 0.960 143 R CB -0.002 30.253 30.300 -0.075 0.000 0.856 143 R HN 0.185 nan 8.270 nan 0.000 0.436 144 L N -0.817 120.165 121.223 -0.401 0.000 2.607 144 L HA 0.307 4.647 4.340 -0.000 0.000 0.228 144 L C 0.959 177.410 176.870 -0.698 0.000 1.123 144 L CA 0.345 54.782 54.840 -0.673 0.000 0.890 144 L CB 0.737 42.052 42.059 -1.240 0.000 1.103 144 L HN 0.562 nan 8.230 nan 0.000 0.468 145 G N -0.941 107.610 108.800 -0.415 0.000 2.143 145 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 145 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 145 G C -0.289 174.554 174.900 -0.095 0.000 0.991 145 G CA -0.494 44.468 45.100 -0.229 0.000 0.689 145 G HN 0.233 nan 8.290 nan 0.000 0.522 146 W N 1.570 122.811 121.300 -0.099 0.000 2.433 146 W HA 0.531 5.191 4.660 -0.000 0.000 0.331 146 W C 0.978 177.509 176.519 0.020 0.000 1.110 146 W CA -0.338 56.960 57.345 -0.078 0.000 1.450 146 W CB -0.127 29.175 29.460 -0.263 0.000 1.348 146 W HN 0.580 nan 8.180 nan 0.000 0.415 147 E N 0.530 120.791 120.200 0.102 0.000 2.758 147 E HA 0.088 4.438 4.350 -0.000 0.000 0.215 147 E C -0.157 176.273 176.600 -0.284 0.000 0.985 147 E CA -0.067 56.275 56.400 -0.097 0.000 1.102 147 E CB 0.036 29.611 29.700 -0.208 0.000 1.042 147 E HN 0.489 nan 8.360 nan 0.000 0.480 148 H N -0.005 119.155 119.070 0.151 0.000 2.258 148 H HA 0.297 4.852 4.556 -0.000 0.000 0.250 148 H C 0.150 175.540 175.328 0.104 0.000 0.908 148 H CA 0.117 56.230 56.048 0.108 0.000 1.096 148 H CB 1.075 30.899 29.762 0.104 0.000 1.422 148 H HN 0.040 nan 8.280 nan 0.000 0.469 149 Q N 0.341 120.291 119.800 0.250 0.000 2.377 149 Q HA 0.705 5.045 4.340 -0.000 0.000 0.279 149 Q C -1.967 174.121 176.000 0.147 0.000 1.049 149 Q CA -0.902 55.001 55.803 0.166 0.000 0.825 149 Q CB 2.718 31.553 28.738 0.162 0.000 1.401 149 Q HN 0.334 nan 8.270 nan 0.000 0.404 150 A N 2.065 124.960 122.820 0.126 0.000 2.594 150 A HA 0.751 5.071 4.320 -0.000 0.000 0.295 150 A C -2.261 175.415 177.584 0.153 0.000 1.071 150 A CA -0.547 51.594 52.037 0.173 0.000 0.685 150 A CB 1.638 20.828 19.000 0.317 0.000 1.285 150 A HN 0.591 nan 8.150 nan 0.000 0.405 151 L N 1.563 122.897 121.223 0.186 0.000 2.365 151 L HA 0.833 5.173 4.340 -0.000 0.000 0.273 151 L C -1.302 175.754 176.870 0.310 0.000 1.000 151 L CA -0.435 54.520 54.840 0.191 0.000 0.819 151 L CB 2.093 44.227 42.059 0.125 0.000 1.284 151 L HN 0.504 nan 8.230 nan 0.000 0.418 152 V N 6.038 126.144 119.914 0.320 0.000 2.444 152 V HA 0.506 4.626 4.120 -0.000 0.000 0.294 152 V C -0.253 176.086 176.094 0.408 0.000 1.022 152 V CA -0.516 62.011 62.300 0.379 0.000 0.850 152 V CB 1.419 33.424 31.823 0.303 0.000 0.992 152 V HN 0.641 nan 8.190 nan 0.000 0.426 153 L N 6.221 127.695 121.223 0.419 0.000 2.329 153 L HA 0.768 5.108 4.340 -0.000 0.000 0.279 153 L C -0.799 176.396 176.870 0.542 0.000 1.014 153 L CA -0.691 54.406 54.840 0.428 0.000 0.814 153 L CB 1.537 43.790 42.059 0.324 0.000 1.257 153 L HN 0.811 nan 8.230 nan 0.000 0.424 154 Y N 1.191 121.666 120.300 0.293 0.000 2.552 154 Y HA 0.900 5.450 4.550 -0.000 0.000 0.337 154 Y C -1.156 174.591 175.900 -0.255 0.000 1.094 154 Y CA -1.093 57.060 58.100 0.089 0.000 1.028 154 Y CB 1.606 40.102 38.460 0.060 0.000 1.321 154 Y HN 0.644 nan 8.280 nan 0.000 0.456 155 A N 2.161 124.794 122.820 -0.312 0.000 2.539 155 A HA 0.790 5.110 4.320 -0.000 0.000 0.296 155 A C -1.799 175.708 177.584 -0.129 0.000 1.073 155 A CA -0.641 51.063 52.037 -0.555 0.000 0.700 155 A CB 1.925 20.157 19.000 -1.279 0.000 1.296 155 A HN 0.790 nan 8.150 nan 0.000 0.405 156 D N 0.237 120.591 120.400 -0.078 0.000 2.552 156 D HA 0.380 5.019 4.640 -0.000 0.000 0.239 156 D C -0.199 176.118 176.300 0.029 0.000 1.139 156 D CA -0.600 53.425 54.000 0.042 0.000 0.914 156 D CB 1.457 42.328 40.800 0.118 0.000 1.461 156 D HN 0.460 nan 8.370 nan 0.000 0.462 157 R N 0.429 120.972 120.500 0.072 0.000 3.073 157 R HA 0.082 4.422 4.340 -0.000 0.000 0.290 157 R C 1.606 177.942 176.300 0.059 0.000 1.130 157 R CA -0.302 55.839 56.100 0.067 0.000 1.186 157 R CB 0.123 30.475 30.300 0.087 0.000 1.166 157 R HN 0.449 nan 8.270 nan 0.000 0.563 158 L N -0.175 121.080 121.223 0.053 0.000 2.081 158 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 158 L C 0.809 177.703 176.870 0.041 0.000 1.080 158 L CA 1.763 56.627 54.840 0.039 0.000 0.754 158 L CB -0.033 42.047 42.059 0.035 0.000 0.893 158 L HN 0.871 nan 8.230 nan 0.000 0.433 159 G N -0.445 108.392 108.800 0.063 0.000 2.667 159 G HA2 0.286 4.246 3.960 -0.000 0.000 0.244 159 G HA3 0.286 4.246 3.960 -0.000 0.000 0.244 159 G C -1.643 173.317 174.900 0.101 0.000 3.242 159 G CA -0.103 45.034 45.100 0.062 0.000 0.634 159 G HN 0.283 nan 8.290 nan 0.000 0.410 160 D N 0.074 120.578 120.400 0.174 0.000 4.259 160 D HA 0.313 4.953 4.640 -0.000 0.000 0.281 160 D C 0.489 177.062 176.300 0.456 0.000 1.637 160 D CA -0.208 53.947 54.000 0.258 0.000 0.993 160 D CB 0.103 41.054 40.800 0.251 0.000 1.417 160 D HN -0.015 nan 8.370 nan 0.000 0.663 161 D N -1.206 119.495 120.400 0.501 0.000 2.363 161 D HA 0.117 4.757 4.640 -0.000 0.000 0.226 161 D C -0.236 176.417 176.300 0.588 0.000 1.020 161 D CA 0.027 54.375 54.000 0.580 0.000 0.892 161 D CB -0.183 40.893 40.800 0.460 0.000 0.900 161 D HN 0.264 nan 8.370 nan 0.000 0.531 162 R N -0.685 120.102 120.500 0.479 0.000 3.109 162 R HA -0.176 4.164 4.340 -0.000 0.000 0.241 162 R C -1.710 174.854 176.300 0.439 0.000 0.882 162 R CA 0.236 56.562 56.100 0.376 0.000 0.604 162 R CB -1.142 29.307 30.300 0.249 0.000 1.040 162 R HN 0.360 nan 8.270 nan 0.000 0.480 163 P HA -0.268 nan 4.420 nan 0.000 0.216 163 P C 0.998 178.443 177.300 0.243 0.000 1.157 163 P CA 1.327 64.663 63.100 0.394 0.000 0.880 163 P CB 0.002 31.917 31.700 0.359 0.000 0.791 164 c N -1.778 116.933 118.600 0.185 0.000 2.440 164 c HA -0.091 4.479 4.570 -0.000 0.000 0.278 164 c C 2.682 176.738 174.090 -0.058 0.000 1.295 164 c CA 0.241 56.623 56.329 0.088 0.000 1.738 164 c CB -2.171 40.449 42.510 0.183 0.000 1.987 164 c HN 0.189 nan 8.230 nan 0.000 0.492 165 F N 0.915 120.793 119.950 -0.121 0.000 2.069 165 F HA -0.189 4.337 4.527 -0.000 0.000 0.298 165 F C 1.958 177.485 175.800 -0.455 0.000 1.113 165 F CA 1.924 59.687 58.000 -0.396 0.000 1.214 165 F CB -0.575 38.223 39.000 -0.337 0.000 0.978 165 F HN 0.213 nan 8.300 nan 0.000 0.474 166 F N 0.307 120.124 119.950 -0.222 0.000 2.234 166 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 166 F C 2.244 177.820 175.800 -0.374 0.000 1.087 166 F CA 1.085 58.925 58.000 -0.266 0.000 1.340 166 F CB -0.526 38.510 39.000 0.059 0.000 1.031 166 F HN -0.011 nan 8.300 nan 0.000 0.500 167 I N -0.653 119.673 120.570 -0.406 0.000 2.142 167 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 167 I C 2.253 178.113 176.117 -0.429 0.000 1.078 167 I CA 1.027 61.920 61.300 -0.678 0.000 1.343 167 I CB -0.515 37.176 38.000 -0.514 0.000 1.046 167 I HN -0.096 nan 8.210 nan 0.000 0.405 168 V N 0.554 120.172 119.914 -0.494 0.000 2.307 168 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 168 V C 2.460 178.256 176.094 -0.497 0.000 1.045 168 V CA 2.083 64.071 62.300 -0.520 0.000 1.024 168 V CB -0.709 30.625 31.823 -0.814 0.000 0.651 168 V HN 0.493 nan 8.190 nan 0.000 0.449 169 E N 0.490 120.275 120.200 -0.691 0.000 2.070 169 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 169 E C 2.253 178.721 176.600 -0.222 0.000 1.004 169 E CA 1.792 57.863 56.400 -0.548 0.000 0.805 169 E CB -0.516 28.729 29.700 -0.758 0.000 0.744 169 E HN 0.573 nan 8.360 nan 0.000 0.451 170 G N 1.664 110.369 108.800 -0.158 0.000 2.421 170 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 170 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 170 G C 1.598 176.452 174.900 -0.076 0.000 1.171 170 G CA 0.810 45.885 45.100 -0.042 0.000 0.775 170 G HN 0.347 nan 8.290 nan 0.000 0.543 171 L N -0.956 120.185 121.223 -0.136 0.000 1.989 171 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 171 L C 2.618 179.393 176.870 -0.158 0.000 1.071 171 L CA 2.047 56.778 54.840 -0.181 0.000 0.749 171 L CB -0.364 41.543 42.059 -0.253 0.000 0.890 171 L HN 0.372 nan 8.230 nan 0.000 0.431 172 Y N -0.061 120.094 120.300 -0.243 0.000 2.097 172 Y HA -0.341 4.209 4.550 -0.000 0.000 0.282 172 Y C 2.511 178.324 175.900 -0.145 0.000 1.152 172 Y CA 2.192 60.177 58.100 -0.192 0.000 1.136 172 Y CB -0.115 38.219 38.460 -0.210 0.000 0.975 172 Y HN 0.145 nan 8.280 nan 0.000 0.498 173 M N -0.087 119.510 119.600 -0.006 0.000 2.086 173 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 173 M C 2.287 178.493 176.300 -0.157 0.000 1.067 173 M CA 1.720 56.977 55.300 -0.072 0.000 1.116 173 M CB -1.217 31.398 32.600 0.024 0.000 1.348 173 M HN 0.228 nan 8.290 nan 0.000 0.407 174 R N 0.626 121.045 120.500 -0.134 0.000 2.075 174 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 174 R C 2.033 178.224 176.300 -0.182 0.000 1.126 174 R CA 1.286 57.307 56.100 -0.132 0.000 0.963 174 R CB -1.012 29.227 30.300 -0.102 0.000 0.858 174 R HN 0.217 nan 8.270 nan 0.000 0.435 175 V N 1.138 120.906 119.914 -0.244 0.000 2.427 175 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 175 V C 2.412 178.337 176.094 -0.282 0.000 1.051 175 V CA 1.882 64.010 62.300 -0.286 0.000 1.048 175 V CB -0.468 31.141 31.823 -0.356 0.000 0.666 175 V HN 0.311 nan 8.190 nan 0.000 0.456 176 R N -0.266 120.022 120.500 -0.354 0.000 2.092 176 R HA -0.172 4.168 4.340 -0.000 0.000 0.231 176 R C 2.327 178.504 176.300 -0.205 0.000 1.119 176 R CA 1.493 57.393 56.100 -0.335 0.000 0.970 176 R CB -0.257 29.732 30.300 -0.519 0.000 0.864 176 R HN 0.620 nan 8.270 nan 0.000 0.440 177 E N 0.671 120.766 120.200 -0.176 0.000 2.106 177 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 177 E C 1.786 178.329 176.600 -0.095 0.000 0.984 177 E CA 1.062 57.394 56.400 -0.113 0.000 0.806 177 E CB 0.234 29.878 29.700 -0.093 0.000 0.750 177 E HN 0.252 nan 8.360 nan 0.000 0.458 178 R N -0.790 119.645 120.500 -0.109 0.000 2.206 178 R HA 0.181 4.521 4.340 -0.000 0.000 0.198 178 R C 1.953 178.202 176.300 -0.086 0.000 0.986 178 R CA 0.252 56.300 56.100 -0.086 0.000 1.029 178 R CB 0.433 30.683 30.300 -0.084 0.000 0.966 178 R HN 0.183 nan 8.270 nan 0.000 0.487 179 L N -0.014 121.142 121.223 -0.112 0.000 2.701 179 L HA 0.206 4.546 4.340 -0.000 0.000 0.238 179 L C 0.008 176.828 176.870 -0.083 0.000 1.106 179 L CA -0.132 54.650 54.840 -0.098 0.000 0.898 179 L CB 0.312 42.295 42.059 -0.126 0.000 1.188 179 L HN 0.140 nan 8.230 nan 0.000 0.508 180 N N 1.104 119.750 118.700 -0.091 0.000 2.778 180 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 180 N C 0.282 175.762 175.510 -0.050 0.000 1.069 180 N CA 1.362 54.371 53.050 -0.067 0.000 0.831 180 N CB -1.322 37.141 38.487 -0.040 0.000 1.142 180 N HN 0.537 nan 8.380 nan 0.000 0.573 181 I N -1.806 118.725 120.570 -0.064 0.000 2.945 181 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 181 I C 0.592 176.698 176.117 -0.019 0.000 1.093 181 I CA -0.214 61.075 61.300 -0.017 0.000 1.336 181 I CB 0.592 38.591 38.000 -0.002 0.000 1.435 181 I HN -0.134 nan 8.210 nan 0.000 0.593 182 T N 4.056 118.629 114.554 0.032 0.000 2.761 182 T HA 0.386 4.736 4.350 -0.000 0.000 0.296 182 T C -0.084 174.642 174.700 0.044 0.000 0.934 182 T CA -0.361 61.758 62.100 0.031 0.000 1.091 182 T CB 0.906 69.793 68.868 0.032 0.000 0.896 182 T HN 0.412 nan 8.240 nan 0.000 0.515 183 V N 5.493 125.455 119.914 0.080 0.000 2.284 183 V HA 0.275 4.395 4.120 -0.000 0.000 0.274 183 V C 0.120 176.359 176.094 0.243 0.000 1.023 183 V CA -1.201 61.197 62.300 0.163 0.000 0.808 183 V CB 0.623 32.542 31.823 0.161 0.000 1.035 183 V HN 0.765 nan 8.190 nan 0.000 0.445 184 N N 3.897 122.669 118.700 0.120 0.000 2.530 184 N HA 0.368 5.108 4.740 -0.000 0.000 0.273 184 N C -0.306 175.288 175.510 0.140 0.000 1.173 184 N CA -0.017 53.055 53.050 0.036 0.000 0.967 184 N CB 1.112 39.578 38.487 -0.034 0.000 1.109 184 N HN 0.936 nan 8.380 nan 0.000 0.453 185 H N -1.488 117.639 119.070 0.095 0.000 2.946 185 H HA 0.658 5.213 4.556 -0.000 0.000 0.365 185 H C -1.268 174.136 175.328 0.127 0.000 1.197 185 H CA -1.048 55.089 56.048 0.150 0.000 1.131 185 H CB 1.383 31.239 29.762 0.158 0.000 1.849 185 H HN 0.301 nan 8.280 nan 0.000 0.555 186 Q N 0.777 120.771 119.800 0.323 0.000 2.331 186 Q HA 0.224 4.564 4.340 -0.000 0.000 0.249 186 Q C -1.621 174.328 176.000 -0.084 0.000 0.913 186 Q CA -0.491 55.373 55.803 0.101 0.000 0.874 186 Q CB 1.876 30.644 28.738 0.050 0.000 1.384 186 Q HN 0.794 nan 8.270 nan 0.000 0.427 187 E N 3.619 123.646 120.200 -0.288 0.000 2.313 187 E HA 0.618 4.967 4.350 -0.000 0.000 0.272 187 E C -1.042 175.444 176.600 -0.190 0.000 1.038 187 E CA -0.497 55.529 56.400 -0.624 0.000 0.863 187 E CB 0.637 30.004 29.700 -0.556 0.000 1.060 187 E HN 0.512 nan 8.360 nan 0.000 0.402 188 F N 0.415 120.187 119.950 -0.297 0.000 2.664 188 F HA 0.621 5.147 4.527 -0.000 0.000 0.317 188 F C -1.671 174.186 175.800 0.096 0.000 1.108 188 F CA -1.205 56.750 58.000 -0.075 0.000 0.957 188 F CB 0.862 39.802 39.000 -0.100 0.000 1.365 188 F HN 0.083 nan 8.300 nan 0.000 0.475 189 V N 2.019 122.206 119.914 0.453 0.000 2.398 189 V HA 0.233 4.352 4.120 -0.000 0.000 0.286 189 V C 0.591 176.822 176.094 0.228 0.000 1.026 189 V CA -0.354 62.019 62.300 0.121 0.000 0.868 189 V CB 1.223 33.066 31.823 0.033 0.000 0.982 189 V HN 0.963 nan 8.190 nan 0.000 0.443 190 E N 3.808 124.085 120.200 0.128 0.000 2.077 190 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 190 E C 1.967 178.742 176.600 0.292 0.000 0.989 190 E CA 1.327 57.907 56.400 0.300 0.000 0.800 190 E CB 0.043 29.855 29.700 0.187 0.000 0.746 190 E HN 0.923 nan 8.360 nan 0.000 0.452 191 G N 0.739 109.630 108.800 0.151 0.000 2.920 191 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.208 191 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.208 191 G C 0.077 175.021 174.900 0.073 0.000 1.159 191 G CA -0.129 45.031 45.100 0.100 0.000 0.784 191 G HN 0.010 nan 8.290 nan 0.000 0.535 192 D N 0.106 120.563 120.400 0.095 0.000 2.392 192 D HA 0.318 4.958 4.640 -0.000 0.000 0.228 192 D C -1.625 174.760 176.300 0.141 0.000 1.074 192 D CA -2.359 51.635 54.000 -0.009 0.000 0.838 192 D CB 2.205 42.827 40.800 -0.298 0.000 1.067 192 D HN -0.051 nan 8.370 nan 0.000 0.511 193 P HA -0.001 nan 4.420 nan 0.000 0.226 193 P C 0.518 177.918 177.300 0.168 0.000 1.153 193 P CA 0.454 63.582 63.100 0.047 0.000 0.777 193 P CB 0.515 32.176 31.700 -0.065 0.000 0.794 194 D N -1.624 118.851 120.400 0.124 0.000 2.263 194 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 194 D C 1.575 178.048 176.300 0.288 0.000 0.971 194 D CA 1.068 55.162 54.000 0.157 0.000 0.867 194 D CB -0.629 40.240 40.800 0.114 0.000 0.929 194 D HN 0.429 nan 8.370 nan 0.000 0.492 195 H N -1.770 117.393 119.070 0.154 0.000 2.544 195 H HA 0.009 4.565 4.556 -0.000 0.000 0.269 195 H C 1.141 176.389 175.328 -0.133 0.000 0.970 195 H CA 0.092 56.153 56.048 0.022 0.000 1.219 195 H CB 0.377 30.156 29.762 0.028 0.000 1.421 195 H HN 0.205 nan 8.280 nan 0.000 0.555 196 Y N 0.635 120.945 120.300 0.017 0.000 2.200 196 Y HA -0.084 4.466 4.550 -0.000 0.000 0.290 196 Y C -0.513 175.337 175.900 -0.083 0.000 1.137 196 Y CA 0.479 58.525 58.100 -0.090 0.000 1.163 196 Y CB -1.404 37.001 38.460 -0.091 0.000 0.988 196 Y HN 0.208 nan 8.280 nan 0.000 0.518 197 P HA -0.243 nan 4.420 nan 0.000 0.215 197 P C 1.217 178.506 177.300 -0.019 0.000 1.157 197 P CA 2.529 65.646 63.100 0.029 0.000 0.874 197 P CB -0.146 31.577 31.700 0.039 0.000 0.790 198 K N -0.288 120.088 120.400 -0.039 0.000 2.155 198 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 198 K C 1.985 178.518 176.600 -0.112 0.000 1.052 198 K CA 1.180 57.423 56.287 -0.072 0.000 0.948 198 K CB -1.014 31.431 32.500 -0.090 0.000 0.728 198 K HN 0.119 nan 8.250 nan 0.000 0.448 199 L N 0.842 121.953 121.223 -0.187 0.000 2.027 199 L HA -0.128 4.211 4.340 -0.000 0.000 0.206 199 L C 2.535 179.312 176.870 -0.155 0.000 1.074 199 L CA 0.709 55.400 54.840 -0.248 0.000 0.745 199 L CB -0.416 41.330 42.059 -0.522 0.000 0.898 199 L HN 0.222 nan 8.230 nan 0.000 0.433 200 L N -0.157 120.991 121.223 -0.126 0.000 2.109 200 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 200 L C 2.689 179.536 176.870 -0.038 0.000 1.086 200 L CA 1.471 56.262 54.840 -0.083 0.000 0.760 200 L CB -0.970 41.049 42.059 -0.068 0.000 0.910 200 L HN 0.344 nan 8.230 nan 0.000 0.437 201 R N 0.262 120.744 120.500 -0.031 0.000 2.081 201 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 201 R C 2.302 178.605 176.300 0.006 0.000 1.131 201 R CA 1.584 57.680 56.100 -0.007 0.000 0.960 201 R CB -0.086 30.208 30.300 -0.011 0.000 0.856 201 R HN 0.267 nan 8.270 nan 0.000 0.436 202 A N 0.245 123.057 122.820 -0.014 0.000 1.902 202 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 202 A C 2.271 179.880 177.584 0.042 0.000 1.181 202 A CA 1.523 53.558 52.037 -0.003 0.000 0.623 202 A CB -0.563 18.424 19.000 -0.022 0.000 0.818 202 A HN 0.227 nan 8.150 nan 0.000 0.443 203 V N -0.107 119.842 119.914 0.059 0.000 2.287 203 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 203 V C 2.649 178.883 176.094 0.233 0.000 1.053 203 V CA 2.456 64.842 62.300 0.144 0.000 1.027 203 V CB -0.772 31.120 31.823 0.114 0.000 0.646 203 V HN 0.633 nan 8.190 nan 0.000 0.447 204 R N -0.675 119.923 120.500 0.163 0.000 2.096 204 R HA -0.120 4.219 4.340 -0.000 0.000 0.235 204 R C 2.293 178.746 176.300 0.255 0.000 1.127 204 R CA 1.351 57.587 56.100 0.226 0.000 0.968 204 R CB 0.016 30.389 30.300 0.121 0.000 0.861 204 R HN 0.272 nan 8.270 nan 0.000 0.440 205 R N -0.839 119.757 120.500 0.160 0.000 2.344 205 R HA 0.153 4.493 4.340 -0.000 0.000 0.209 205 R C 1.068 177.344 176.300 -0.040 0.000 0.886 205 R CA 0.428 56.606 56.100 0.131 0.000 1.040 205 R CB 0.573 30.912 30.300 0.065 0.000 1.114 205 R HN 0.038 nan 8.270 nan 0.000 0.547 206 K N -0.340 120.007 120.400 -0.090 0.000 2.380 206 K HA 0.340 4.659 4.320 -0.000 0.000 0.198 206 K C 0.678 177.055 176.600 -0.370 0.000 1.070 206 K CA 0.382 56.499 56.287 -0.283 0.000 1.040 206 K CB 1.710 34.133 32.500 -0.128 0.000 0.903 206 K HN 0.169 nan 8.250 nan 0.000 0.549 207 G N -0.030 108.709 108.800 -0.101 0.000 2.506 207 G HA2 0.344 4.303 3.960 -0.000 0.000 0.292 207 G HA3 0.344 4.303 3.960 -0.000 0.000 0.292 207 G C -0.355 174.671 174.900 0.210 0.000 1.425 207 G CA -0.497 44.640 45.100 0.062 0.000 0.788 207 G HN -0.166 nan 8.290 nan 0.000 0.490 208 R N -1.251 119.276 120.500 0.044 0.000 2.492 208 R HA 0.232 4.572 4.340 -0.000 0.000 0.219 208 R C 0.404 176.495 176.300 -0.347 0.000 0.886 208 R CA 0.196 56.147 56.100 -0.248 0.000 1.003 208 R CB 0.674 30.744 30.300 -0.385 0.000 1.345 208 R HN 0.305 nan 8.270 nan 0.000 0.631 209 V N 4.681 124.373 119.914 -0.370 0.000 2.368 209 V HA 0.307 4.427 4.120 -0.000 0.000 0.266 209 V C -0.027 175.927 176.094 -0.233 0.000 1.045 209 V CA -0.183 61.813 62.300 -0.507 0.000 0.899 209 V CB 1.275 32.594 31.823 -0.840 0.000 1.006 209 V HN 0.007 nan 8.190 nan 0.000 0.470 210 I N 5.447 125.870 120.570 -0.245 0.000 2.433 210 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 210 I C -0.779 175.350 176.117 0.021 0.000 1.001 210 I CA -0.771 60.524 61.300 -0.009 0.000 1.119 210 I CB 1.587 39.645 38.000 0.096 0.000 1.289 210 I HN 0.451 nan 8.210 nan 0.000 0.438 211 Y N 5.737 126.242 120.300 0.341 0.000 2.352 211 Y HA 0.613 5.163 4.550 -0.000 0.000 0.339 211 Y C 0.146 176.272 175.900 0.377 0.000 0.992 211 Y CA -0.591 57.733 58.100 0.375 0.000 1.100 211 Y CB 2.113 40.720 38.460 0.245 0.000 1.192 211 Y HN 0.345 nan 8.280 nan 0.000 0.458 212 I N 3.252 124.159 120.570 0.562 0.000 2.447 212 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 212 I C -1.114 175.302 176.117 0.498 0.000 1.023 212 I CA -0.585 61.033 61.300 0.529 0.000 1.083 212 I CB 1.569 39.922 38.000 0.589 0.000 1.245 212 I HN 0.573 nan 8.210 nan 0.000 0.434 213 c N 6.440 125.294 118.600 0.424 0.000 2.251 213 c HA 0.841 5.411 4.570 -0.000 0.000 0.323 213 c C 0.185 174.467 174.090 0.321 0.000 1.241 213 c CA 0.027 56.553 56.329 0.327 0.000 1.601 213 c CB -0.839 41.798 42.510 0.211 0.000 2.251 213 c HN 0.931 nan 8.230 nan 0.000 0.488 214 S N 3.398 119.311 115.700 0.355 0.000 2.627 214 S HA 0.533 5.003 4.470 -0.000 0.000 0.268 214 S C -0.567 174.240 174.600 0.346 0.000 1.130 214 S CA -0.134 58.246 58.200 0.300 0.000 0.819 214 S CB 0.498 63.926 63.200 0.380 0.000 1.100 214 S HN 1.675 nan 8.310 nan 0.000 0.465 215 S N 0.566 116.420 115.700 0.256 0.000 2.566 215 S HA 0.341 4.811 4.470 -0.000 0.000 0.280 215 S C -1.769 172.988 174.600 0.262 0.000 1.343 215 S CA -0.161 58.178 58.200 0.232 0.000 1.036 215 S CB -0.132 63.172 63.200 0.173 0.000 0.866 215 S HN 0.548 nan 8.310 nan 0.000 0.526 216 P HA -0.103 nan 4.420 nan 0.000 0.216 216 P C 0.734 178.162 177.300 0.213 0.000 1.153 216 P CA 1.389 64.637 63.100 0.248 0.000 0.858 216 P CB -0.060 31.744 31.700 0.175 0.000 0.789 217 D N -0.995 119.507 120.400 0.169 0.000 2.144 217 D HA -0.105 4.534 4.640 -0.000 0.000 0.199 217 D C 2.004 178.407 176.300 0.171 0.000 0.984 217 D CA 1.492 55.581 54.000 0.149 0.000 0.834 217 D CB -0.805 40.062 40.800 0.111 0.000 0.955 217 D HN 0.068 nan 8.370 nan 0.000 0.465 218 A N -0.104 122.844 122.820 0.215 0.000 1.930 218 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 218 A C 2.046 179.742 177.584 0.186 0.000 1.175 218 A CA 0.688 52.883 52.037 0.264 0.000 0.627 218 A CB -0.862 18.368 19.000 0.383 0.000 0.815 218 A HN 0.240 nan 8.150 nan 0.000 0.443 219 F N 0.521 120.457 119.950 -0.024 0.000 2.102 219 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 219 F C 2.358 178.091 175.800 -0.112 0.000 1.105 219 F CA 2.002 59.885 58.000 -0.196 0.000 1.239 219 F CB -0.226 38.410 39.000 -0.607 0.000 0.991 219 F HN 0.194 nan 8.300 nan 0.000 0.474 220 R N 0.252 120.828 120.500 0.127 0.000 2.073 220 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 220 R C 2.103 178.414 176.300 0.018 0.000 1.134 220 R CA 1.865 58.089 56.100 0.207 0.000 0.952 220 R CB -0.428 30.037 30.300 0.276 0.000 0.850 220 R HN 0.241 nan 8.270 nan 0.000 0.433 221 N N 0.655 119.365 118.700 0.016 0.000 2.069 221 N HA -0.177 4.562 4.740 -0.000 0.000 0.191 221 N C 1.806 177.265 175.510 -0.084 0.000 1.031 221 N CA 1.349 54.393 53.050 -0.011 0.000 0.852 221 N CB -0.300 38.214 38.487 0.045 0.000 1.018 221 N HN 0.226 nan 8.380 nan 0.000 0.423 222 L N 0.007 121.133 121.223 -0.162 0.000 2.083 222 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 222 L C 2.219 178.788 176.870 -0.501 0.000 1.083 222 L CA 0.778 55.432 54.840 -0.310 0.000 0.752 222 L CB -0.278 41.537 42.059 -0.407 0.000 0.899 222 L HN 0.159 nan 8.230 nan 0.000 0.433 223 M N -0.597 118.623 119.600 -0.633 0.000 2.117 223 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 223 M C 2.387 178.490 176.300 -0.328 0.000 1.065 223 M CA 1.789 56.695 55.300 -0.657 0.000 1.114 223 M CB -1.042 31.144 32.600 -0.691 0.000 1.361 223 M HN 0.223 nan 8.290 nan 0.000 0.408 224 L N -0.376 120.741 121.223 -0.176 0.000 2.042 224 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 224 L C 2.464 179.261 176.870 -0.122 0.000 1.076 224 L CA 1.069 55.852 54.840 -0.096 0.000 0.749 224 L CB -0.669 41.362 42.059 -0.047 0.000 0.893 224 L HN 0.254 nan 8.230 nan 0.000 0.432 225 L N -0.772 120.363 121.223 -0.147 0.000 2.046 225 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 225 L C 2.869 179.641 176.870 -0.163 0.000 1.077 225 L CA 1.102 55.864 54.840 -0.130 0.000 0.747 225 L CB -0.706 41.295 42.059 -0.097 0.000 0.896 225 L HN 0.256 nan 8.230 nan 0.000 0.432 226 A N 0.069 122.732 122.820 -0.261 0.000 1.908 226 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 226 A C 2.212 179.691 177.584 -0.176 0.000 1.181 226 A CA 1.902 53.769 52.037 -0.283 0.000 0.627 226 A CB -0.735 17.950 19.000 -0.524 0.000 0.818 226 A HN 0.341 nan 8.150 nan 0.000 0.445 227 L N 0.776 121.910 121.223 -0.148 0.000 2.017 227 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 227 L C 2.115 178.950 176.870 -0.059 0.000 1.073 227 L CA 2.535 57.329 54.840 -0.076 0.000 0.745 227 L CB -0.767 41.257 42.059 -0.059 0.000 0.894 227 L HN 0.567 nan 8.230 nan 0.000 0.432 228 N N -0.213 118.447 118.700 -0.067 0.000 2.289 228 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 228 N C 1.452 176.935 175.510 -0.045 0.000 1.016 228 N CA 1.125 54.145 53.050 -0.050 0.000 0.872 228 N CB 0.046 38.502 38.487 -0.052 0.000 0.973 228 N HN 0.508 nan 8.380 nan 0.000 0.433 229 A N -0.020 122.764 122.820 -0.060 0.000 2.259 229 A HA 0.313 4.632 4.320 -0.000 0.000 0.208 229 A C 1.255 178.818 177.584 -0.035 0.000 1.201 229 A CA 0.656 52.663 52.037 -0.050 0.000 0.824 229 A CB -0.580 18.378 19.000 -0.070 0.000 0.838 229 A HN 0.391 nan 8.150 nan 0.000 0.485 230 G N -0.463 108.320 108.800 -0.029 0.000 2.246 230 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.273 230 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.273 230 G C -0.092 174.816 174.900 0.012 0.000 1.055 230 G CA 0.389 45.489 45.100 -0.000 0.000 0.851 230 G HN 0.555 nan 8.290 nan 0.000 0.500 231 L N 1.757 122.949 121.223 -0.051 0.000 2.272 231 L HA 0.557 4.897 4.340 -0.000 0.000 0.284 231 L C 0.937 177.828 176.870 0.034 0.000 1.045 231 L CA -0.104 54.656 54.840 -0.134 0.000 0.842 231 L CB 0.865 42.611 42.059 -0.521 0.000 1.224 231 L HN 0.401 nan 8.230 nan 0.000 0.430 232 T N -1.752 112.914 114.554 0.186 0.000 2.927 232 T HA 0.399 4.749 4.350 -0.000 0.000 0.286 232 T C 1.286 176.114 174.700 0.213 0.000 1.040 232 T CA -0.071 62.135 62.100 0.177 0.000 1.010 232 T CB 1.831 70.766 68.868 0.112 0.000 1.177 232 T HN 0.459 nan 8.240 nan 0.000 0.546 233 G N -0.182 108.719 108.800 0.168 0.000 2.516 233 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.221 233 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.221 233 G C 1.024 175.971 174.900 0.078 0.000 1.107 233 G CA 0.887 46.075 45.100 0.146 0.000 0.747 233 G HN 0.879 nan 8.290 nan 0.000 0.567 234 E N 0.186 120.412 120.200 0.044 0.000 2.072 234 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 234 E C 1.686 178.246 176.600 -0.066 0.000 0.982 234 E CA 1.286 57.665 56.400 -0.036 0.000 0.803 234 E CB 0.105 29.792 29.700 -0.022 0.000 0.755 234 E HN 0.412 nan 8.360 nan 0.000 0.453 235 D N -1.486 118.890 120.400 -0.040 0.000 2.423 235 D HA 0.040 4.680 4.640 -0.000 0.000 0.212 235 D C -0.247 175.779 176.300 -0.456 0.000 1.060 235 D CA 0.378 54.231 54.000 -0.244 0.000 0.872 235 D CB 0.621 41.248 40.800 -0.288 0.000 1.012 235 D HN 0.102 nan 8.370 nan 0.000 0.503 236 Y N 0.166 120.368 120.300 -0.165 0.000 2.536 236 Y HA 0.486 5.036 4.550 -0.000 0.000 0.347 236 Y C -0.256 175.418 175.900 -0.377 0.000 1.000 236 Y CA -1.073 56.811 58.100 -0.361 0.000 1.051 236 Y CB 2.577 40.744 38.460 -0.488 0.000 1.259 236 Y HN -0.369 nan 8.280 nan 0.000 0.468 237 V N 3.759 123.427 119.914 -0.409 0.000 2.638 237 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 237 V C -1.835 173.861 176.094 -0.664 0.000 1.052 237 V CA -0.975 61.100 62.300 -0.374 0.000 0.885 237 V CB 1.233 32.993 31.823 -0.106 0.000 0.999 237 V HN 0.610 nan 8.190 nan 0.000 0.424 238 F N 6.723 126.556 119.950 -0.196 0.000 2.375 238 F HA 0.578 5.104 4.527 -0.000 0.000 0.361 238 F C -0.330 175.417 175.800 -0.089 0.000 1.117 238 F CA -0.476 57.474 58.000 -0.082 0.000 1.037 238 F CB 1.332 40.316 39.000 -0.028 0.000 1.192 238 F HN 0.355 nan 8.300 nan 0.000 0.452 239 F N 2.316 122.394 119.950 0.214 0.000 2.411 239 F HA 0.209 4.735 4.527 -0.000 0.000 0.355 239 F C 0.648 176.629 175.800 0.301 0.000 1.117 239 F CA -0.550 57.576 58.000 0.210 0.000 1.139 239 F CB 0.550 39.568 39.000 0.030 0.000 1.120 239 F HN 0.465 nan 8.300 nan 0.000 0.493 240 H N 5.266 124.378 119.070 0.070 0.000 2.782 240 H HA 0.312 4.868 4.556 -0.000 0.000 0.285 240 H C -0.477 174.849 175.328 -0.004 0.000 1.093 240 H CA -0.756 55.096 56.048 -0.327 0.000 1.410 240 H CB 0.634 29.639 29.762 -1.261 0.000 1.439 240 H HN 0.570 nan 8.280 nan 0.000 0.469 241 L N 6.047 127.372 121.223 0.170 0.000 2.433 241 L HA 0.024 4.364 4.340 -0.000 0.000 0.284 241 L C 0.038 176.767 176.870 -0.235 0.000 1.120 241 L CA 0.233 55.090 54.840 0.027 0.000 0.879 241 L CB 0.101 42.224 42.059 0.107 0.000 1.232 241 L HN 0.686 nan 8.230 nan 0.000 0.454 242 D N 2.191 122.364 120.400 -0.379 0.000 2.735 242 D HA 0.101 4.741 4.640 -0.000 0.000 0.291 242 D C 0.913 177.023 176.300 -0.315 0.000 1.205 242 D CA -0.421 53.303 54.000 -0.459 0.000 0.777 242 D CB 0.918 41.203 40.800 -0.858 0.000 1.234 242 D HN 0.186 nan 8.370 nan 0.000 0.520 243 V N -0.291 119.393 119.914 -0.383 0.000 2.392 243 V HA -0.068 4.051 4.120 -0.000 0.000 0.249 243 V C 1.582 177.262 176.094 -0.691 0.000 1.059 243 V CA 1.280 63.109 62.300 -0.785 0.000 1.051 243 V CB -1.110 29.960 31.823 -1.255 0.000 0.658 243 V HN 0.313 nan 8.190 nan 0.000 0.455 244 F N 1.916 121.799 119.950 -0.111 0.000 2.732 244 F HA 0.569 5.096 4.527 -0.000 0.000 0.303 244 F C 1.829 177.628 175.800 -0.002 0.000 1.110 244 F CA 0.343 58.373 58.000 0.050 0.000 1.355 244 F CB -0.190 38.882 39.000 0.118 0.000 1.081 244 F HN 0.379 nan 8.300 nan 0.000 0.565 245 G N 1.354 110.169 108.800 0.026 0.000 2.350 245 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.298 245 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.298 245 G C 0.878 175.741 174.900 -0.061 0.000 1.037 245 G CA 0.216 45.266 45.100 -0.084 0.000 1.074 245 G HN 0.455 nan 8.290 nan 0.000 0.511 246 Q N 0.062 119.845 119.800 -0.029 0.000 2.245 246 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 246 Q C 2.685 178.669 176.000 -0.026 0.000 0.955 246 Q CA 1.438 57.244 55.803 0.004 0.000 0.870 246 Q CB -0.176 28.594 28.738 0.054 0.000 0.945 246 Q HN 0.999 nan 8.270 nan 0.000 0.461 247 S N -0.161 115.506 115.700 -0.056 0.000 2.561 247 S HA 0.097 4.567 4.470 -0.000 0.000 0.225 247 S C 0.824 175.328 174.600 -0.160 0.000 0.977 247 S CA 0.004 58.176 58.200 -0.047 0.000 0.926 247 S CB -0.119 63.107 63.200 0.043 0.000 0.769 247 S HN 0.121 nan 8.310 nan 0.000 0.533 248 L N 0.620 121.717 121.223 -0.210 0.000 2.341 248 L HA 0.570 4.910 4.340 -0.000 0.000 0.267 248 L C -0.216 176.562 176.870 -0.153 0.000 1.009 248 L CA -1.054 53.626 54.840 -0.268 0.000 0.819 248 L CB 1.859 43.614 42.059 -0.507 0.000 1.323 248 L HN -0.105 nan 8.230 nan 0.000 0.425 249 K N 0.376 120.703 120.400 -0.121 0.000 2.098 249 K HA 0.558 4.878 4.320 -0.000 0.000 0.261 249 K C -0.647 175.949 176.600 -0.006 0.000 0.987 249 K CA -0.456 55.797 56.287 -0.056 0.000 0.916 249 K CB 1.745 34.214 32.500 -0.053 0.000 1.039 249 K HN 0.455 nan 8.250 nan 0.000 0.455 250 S N 0.123 115.834 115.700 0.019 0.000 2.704 250 S HA 0.538 5.008 4.470 -0.000 0.000 0.305 250 S C -0.737 173.896 174.600 0.055 0.000 1.107 250 S CA -0.051 58.185 58.200 0.061 0.000 0.993 250 S CB 1.574 64.816 63.200 0.071 0.000 1.110 250 S HN 0.752 nan 8.310 nan 0.000 0.534 251 A N 1.640 124.506 122.820 0.076 0.000 2.511 251 A HA -0.170 4.150 4.320 -0.000 0.000 0.297 251 A C 1.117 178.732 177.584 0.051 0.000 1.476 251 A CA 0.814 52.888 52.037 0.062 0.000 0.757 251 A CB -1.316 17.707 19.000 0.038 0.000 1.072 251 A HN 0.642 nan 8.150 nan 0.000 0.413 252 Q N -0.879 118.962 119.800 0.068 0.000 2.376 252 Q HA 0.262 4.602 4.340 -0.000 0.000 0.206 252 Q C 1.966 178.000 176.000 0.057 0.000 0.921 252 Q CA 1.648 57.485 55.803 0.057 0.000 0.911 252 Q CB -0.143 28.636 28.738 0.069 0.000 1.032 252 Q HN 1.895 nan 8.270 nan 0.000 0.510 253 G N 1.477 110.318 108.800 0.068 0.000 2.596 253 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.304 253 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.304 253 G C 0.544 175.483 174.900 0.065 0.000 1.189 253 G CA 0.369 45.506 45.100 0.060 0.000 0.986 253 G HN 0.320 nan 8.290 nan 0.000 0.548 254 L N 1.331 122.586 121.223 0.052 0.000 2.591 254 L HA 0.279 4.618 4.340 -0.000 0.000 0.228 254 L C 1.658 178.559 176.870 0.052 0.000 1.133 254 L CA 0.502 55.374 54.840 0.053 0.000 0.880 254 L CB -0.471 41.614 42.059 0.043 0.000 1.033 254 L HN 0.327 nan 8.230 nan 0.000 0.450 255 V N 2.401 122.343 119.914 0.046 0.000 2.446 255 V HA 0.108 4.227 4.120 -0.000 0.000 0.276 255 V C -1.759 174.363 176.094 0.048 0.000 1.030 255 V CA -1.229 61.091 62.300 0.035 0.000 1.033 255 V CB -0.004 31.829 31.823 0.017 0.000 0.993 255 V HN 0.186 nan 8.190 nan 0.000 0.477 256 P HA 0.138 nan 4.420 nan 0.000 0.271 256 P C -0.451 176.874 177.300 0.041 0.000 1.216 256 P CA -0.247 62.895 63.100 0.070 0.000 0.776 256 P CB 0.392 32.133 31.700 0.069 0.000 0.881 257 Q N 2.429 122.287 119.800 0.097 0.000 2.307 257 Q HA 0.164 4.504 4.340 -0.000 0.000 0.259 257 Q C -0.191 175.780 176.000 -0.050 0.000 0.998 257 Q CA 0.283 56.105 55.803 0.030 0.000 0.923 257 Q CB 0.936 29.747 28.738 0.123 0.000 1.196 257 Q HN 0.389 nan 8.270 nan 0.000 0.416 258 K N 4.012 124.220 120.400 -0.321 0.000 2.606 258 K HA 0.220 4.540 4.320 -0.000 0.000 0.196 258 K C -1.783 174.257 176.600 -0.934 0.000 1.048 258 K CA -1.458 54.340 56.287 -0.815 0.000 1.017 258 K CB 1.395 33.220 32.500 -1.126 0.000 1.413 258 K HN 0.268 nan 8.250 nan 0.000 0.568 259 P HA -0.160 nan 4.420 nan 0.000 0.226 259 P C 0.686 177.632 177.300 -0.589 0.000 1.153 259 P CA 0.817 63.602 63.100 -0.524 0.000 0.777 259 P CB -0.048 31.406 31.700 -0.410 0.000 0.794 260 W N 0.416 121.279 121.300 -0.727 0.000 3.077 260 W HA 0.248 4.908 4.660 -0.000 0.000 0.245 260 W C 0.162 176.444 176.519 -0.396 0.000 1.316 260 W CA -0.358 56.427 57.345 -0.933 0.000 1.537 260 W CB -0.958 27.804 29.460 -1.163 0.000 1.131 260 W HN 0.066 nan 8.180 nan 0.000 0.695 261 E N 1.608 121.539 120.200 -0.448 0.000 2.200 261 E HA 0.170 4.520 4.350 -0.000 0.000 0.283 261 E C 0.855 177.371 176.600 -0.141 0.000 1.015 261 E CA -0.279 55.960 56.400 -0.268 0.000 0.819 261 E CB 0.903 30.268 29.700 -0.558 0.000 1.081 261 E HN -0.206 nan 8.360 nan 0.000 0.397 262 R N 2.298 122.774 120.500 -0.040 0.000 2.492 262 R HA 0.176 4.516 4.340 -0.000 0.000 0.219 262 R C 0.668 176.958 176.300 -0.017 0.000 0.886 262 R CA 0.660 56.742 56.100 -0.030 0.000 1.003 262 R CB 0.561 30.858 30.300 -0.006 0.000 1.345 262 R HN 0.804 nan 8.270 nan 0.000 0.631 263 G N 3.264 112.066 108.800 0.003 0.000 2.198 263 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 263 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 263 G C 0.115 175.019 174.900 0.008 0.000 1.042 263 G CA 0.777 45.882 45.100 0.007 0.000 0.791 263 G HN 0.460 nan 8.290 nan 0.000 0.502 264 D N -0.749 119.658 120.400 0.012 0.000 2.363 264 D HA 0.372 5.012 4.640 -0.000 0.000 0.214 264 D C 1.655 177.960 176.300 0.008 0.000 1.093 264 D CA 0.307 54.311 54.000 0.007 0.000 0.837 264 D CB -0.411 40.392 40.800 0.006 0.000 0.948 264 D HN 1.514 nan 8.370 nan 0.000 0.507 265 G N 0.646 109.455 108.800 0.015 0.000 2.143 265 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.249 265 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.249 265 G C 0.641 175.548 174.900 0.012 0.000 0.981 265 G CA 0.308 45.415 45.100 0.012 0.000 0.665 265 G HN 0.459 nan 8.290 nan 0.000 0.528 266 Q N -0.775 119.038 119.800 0.022 0.000 2.127 266 Q HA 0.151 4.490 4.340 -0.000 0.000 0.222 266 Q C 1.065 177.086 176.000 0.035 0.000 0.794 266 Q CA -0.060 55.754 55.803 0.018 0.000 1.010 266 Q CB 0.460 29.207 28.738 0.014 0.000 1.170 266 Q HN 0.331 nan 8.270 nan 0.000 0.479 267 D N 1.477 121.919 120.400 0.070 0.000 2.123 267 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 267 D C 1.645 177.948 176.300 0.005 0.000 0.992 267 D CA 1.226 55.316 54.000 0.151 0.000 0.833 267 D CB 0.149 41.098 40.800 0.248 0.000 0.954 267 D HN 0.160 nan 8.370 nan 0.000 0.455 268 R N 0.334 120.814 120.500 -0.034 0.000 2.083 268 R HA -0.046 4.294 4.340 -0.000 0.000 0.237 268 R C 2.472 178.688 176.300 -0.140 0.000 1.137 268 R CA 1.325 57.355 56.100 -0.117 0.000 0.951 268 R CB -0.202 30.060 30.300 -0.062 0.000 0.851 268 R HN 0.032 nan 8.270 nan 0.000 0.434 269 S N 0.422 116.077 115.700 -0.075 0.000 2.368 269 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 269 S C 2.012 176.578 174.600 -0.057 0.000 1.030 269 S CA 1.179 59.344 58.200 -0.059 0.000 0.999 269 S CB -0.159 63.023 63.200 -0.030 0.000 0.844 269 S HN 0.488 nan 8.310 nan 0.000 0.459 270 A N 1.993 124.787 122.820 -0.043 0.000 1.877 270 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 270 A C 2.069 179.567 177.584 -0.143 0.000 1.186 270 A CA 1.731 53.777 52.037 0.014 0.000 0.620 270 A CB -0.635 18.406 19.000 0.069 0.000 0.822 270 A HN 0.463 nan 8.150 nan 0.000 0.443 271 R N -0.482 119.665 120.500 -0.588 0.000 2.096 271 R HA -0.245 4.095 4.340 -0.000 0.000 0.240 271 R C 2.419 178.475 176.300 -0.407 0.000 1.139 271 R CA 2.086 57.535 56.100 -1.085 0.000 0.952 271 R CB -0.376 29.044 30.300 -1.467 0.000 0.854 271 R HN 0.717 nan 8.270 nan 0.000 0.436 272 Q N -0.433 119.224 119.800 -0.239 0.000 2.124 272 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 272 Q C 1.909 177.912 176.000 0.006 0.000 0.977 272 Q CA 1.648 57.394 55.803 -0.095 0.000 0.850 272 Q CB -0.098 28.595 28.738 -0.075 0.000 0.901 272 Q HN 0.506 nan 8.270 nan 0.000 0.429 273 A N -0.034 122.812 122.820 0.045 0.000 1.898 273 A HA -0.132 4.187 4.320 -0.000 0.000 0.216 273 A C 1.533 179.224 177.584 0.178 0.000 1.181 273 A CA 0.967 53.056 52.037 0.087 0.000 0.620 273 A CB -0.748 18.295 19.000 0.072 0.000 0.819 273 A HN 0.468 nan 8.150 nan 0.000 0.442 274 F N 0.585 120.560 119.950 0.041 0.000 2.722 274 F HA -0.032 4.494 4.527 -0.000 0.000 0.298 274 F C 2.309 178.263 175.800 0.257 0.000 1.175 274 F CA 0.847 58.990 58.000 0.239 0.000 1.462 274 F CB -0.419 38.829 39.000 0.414 0.000 1.111 274 F HN 0.352 nan 8.300 nan 0.000 0.592 275 Q N -0.604 119.350 119.800 0.257 0.000 2.291 275 Q HA -0.083 4.257 4.340 -0.000 0.000 0.205 275 Q C 2.113 178.282 176.000 0.282 0.000 0.970 275 Q CA 1.121 57.054 55.803 0.216 0.000 0.876 275 Q CB -0.131 28.718 28.738 0.184 0.000 0.935 275 Q HN 0.386 nan 8.270 nan 0.000 0.455 276 A N -0.277 122.690 122.820 0.246 0.000 2.308 276 A HA 0.465 4.785 4.320 -0.000 0.000 0.217 276 A C 0.519 178.251 177.584 0.248 0.000 1.216 276 A CA 0.174 52.361 52.037 0.250 0.000 0.864 276 A CB 0.360 19.548 19.000 0.314 0.000 0.902 276 A HN 0.217 nan 8.150 nan 0.000 0.499 277 A N 0.403 123.374 122.820 0.252 0.000 2.337 277 A HA 0.698 5.018 4.320 -0.000 0.000 0.329 277 A C -0.220 177.582 177.584 0.364 0.000 1.146 277 A CA -0.584 51.624 52.037 0.285 0.000 0.800 277 A CB 0.831 19.913 19.000 0.136 0.000 1.220 277 A HN 0.293 nan 8.150 nan 0.000 0.472 278 K N 1.332 121.881 120.400 0.248 0.000 2.385 278 K HA 0.687 5.006 4.320 -0.000 0.000 0.248 278 K C -1.470 175.385 176.600 0.425 0.000 0.955 278 K CA -0.519 55.988 56.287 0.367 0.000 0.816 278 K CB 2.457 35.063 32.500 0.177 0.000 1.250 278 K HN 0.616 nan 8.250 nan 0.000 0.434 279 I N 2.632 123.506 120.570 0.506 0.000 2.406 279 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 279 I C -0.507 175.861 176.117 0.418 0.000 0.999 279 I CA -0.799 60.689 61.300 0.313 0.000 1.124 279 I CB 1.448 39.500 38.000 0.086 0.000 1.289 279 I HN 0.356 nan 8.210 nan 0.000 0.441 280 I N 5.747 126.499 120.570 0.303 0.000 2.339 280 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 280 I C 0.301 176.500 176.117 0.137 0.000 0.994 280 I CA -0.082 61.412 61.300 0.323 0.000 1.191 280 I CB 1.690 39.909 38.000 0.365 0.000 1.343 280 I HN 0.643 nan 8.210 nan 0.000 0.458 281 T N 1.975 116.653 114.554 0.206 0.000 2.887 281 T HA 0.511 4.861 4.350 -0.000 0.000 0.292 281 T C -0.401 174.335 174.700 0.060 0.000 1.087 281 T CA -0.756 61.381 62.100 0.062 0.000 1.009 281 T CB 0.950 69.928 68.868 0.184 0.000 1.203 281 T HN 0.253 nan 8.240 nan 0.000 0.518 282 Y N 0.811 121.092 120.300 -0.033 0.000 2.426 282 Y HA 0.269 4.819 4.550 -0.000 0.000 0.344 282 Y C 1.304 177.147 175.900 -0.095 0.000 1.256 282 Y CA -0.711 57.234 58.100 -0.258 0.000 1.451 282 Y CB 0.665 38.951 38.460 -0.291 0.000 1.342 282 Y HN 0.622 nan 8.280 nan 0.000 0.600 283 K N 2.452 122.852 120.400 0.000 0.000 2.339 283 K HA 0.030 4.350 4.320 -0.000 0.000 0.286 283 K C -0.541 176.061 176.600 0.004 0.000 1.050 283 K CA -0.490 55.802 56.287 0.010 0.000 0.956 283 K CB 0.561 33.034 32.500 -0.046 0.000 0.990 283 K HN 0.558 nan 8.250 nan 0.000 0.475 284 E N 5.901 126.135 120.200 0.056 0.000 2.328 284 E HA 0.092 4.442 4.350 -0.000 0.000 0.265 284 E C -2.306 174.240 176.600 -0.090 0.000 1.057 284 E CA -1.689 54.728 56.400 0.028 0.000 0.916 284 E CB 0.502 30.282 29.700 0.132 0.000 0.993 284 E HN 0.315 nan 8.360 nan 0.000 0.446 285 P HA 0.042 nan 4.420 nan 0.000 0.268 285 P C -0.687 176.523 177.300 -0.151 0.000 1.204 285 P CA 0.064 62.963 63.100 -0.334 0.000 0.768 285 P CB 0.743 31.991 31.700 -0.754 0.000 0.842 286 D N -0.042 120.324 120.400 -0.056 0.000 2.441 286 D HA -0.046 4.594 4.640 -0.000 0.000 0.210 286 D C 0.264 176.592 176.300 0.046 0.000 1.102 286 D CA -0.010 54.002 54.000 0.020 0.000 0.840 286 D CB -0.706 40.099 40.800 0.009 0.000 0.990 286 D HN 0.272 nan 8.370 nan 0.000 0.505 287 N N 1.874 120.594 118.700 0.034 0.000 2.441 287 N HA -0.021 4.719 4.740 -0.000 0.000 0.251 287 N C -1.445 174.126 175.510 0.100 0.000 1.242 287 N CA -0.671 52.411 53.050 0.053 0.000 0.898 287 N CB 1.207 39.716 38.487 0.036 0.000 1.100 287 N HN -0.074 nan 8.380 nan 0.000 0.443 288 P HA -0.085 nan 4.420 nan 0.000 0.222 288 P C 0.546 177.904 177.300 0.096 0.000 1.147 288 P CA 1.201 64.350 63.100 0.081 0.000 0.790 288 P CB 0.329 32.060 31.700 0.053 0.000 0.780 289 E N -0.962 119.298 120.200 0.100 0.000 2.153 289 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 289 E C 2.000 178.696 176.600 0.160 0.000 0.988 289 E CA 0.891 57.354 56.400 0.105 0.000 0.811 289 E CB -1.111 28.638 29.700 0.081 0.000 0.746 289 E HN 0.291 nan 8.360 nan 0.000 0.466 290 Y N 0.922 121.250 120.300 0.046 0.000 2.145 290 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 290 Y C 1.736 177.717 175.900 0.135 0.000 1.145 290 Y CA 1.479 59.626 58.100 0.079 0.000 1.148 290 Y CB -0.239 38.246 38.460 0.042 0.000 0.981 290 Y HN -0.023 nan 8.280 nan 0.000 0.507 291 L N -0.168 121.119 121.223 0.107 0.000 2.127 291 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 291 L C 2.386 179.241 176.870 -0.025 0.000 1.089 291 L CA 1.742 56.588 54.840 0.009 0.000 0.757 291 L CB -0.586 41.509 42.059 0.060 0.000 0.899 291 L HN 0.185 nan 8.230 nan 0.000 0.434 292 E N 0.418 120.631 120.200 0.022 0.000 2.072 292 E HA -0.238 4.112 4.350 -0.000 0.000 0.190 292 E C 1.973 178.564 176.600 -0.015 0.000 0.982 292 E CA 1.157 57.563 56.400 0.009 0.000 0.803 292 E CB -0.311 29.412 29.700 0.039 0.000 0.755 292 E HN 0.340 nan 8.360 nan 0.000 0.453 293 F N 0.827 120.687 119.950 -0.149 0.000 2.091 293 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 293 F C 1.797 177.453 175.800 -0.240 0.000 1.103 293 F CA 1.658 59.530 58.000 -0.213 0.000 1.228 293 F CB -0.283 38.554 39.000 -0.272 0.000 0.984 293 F HN 0.048 nan 8.300 nan 0.000 0.477 294 L N 0.134 121.172 121.223 -0.307 0.000 2.046 294 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 294 L C 2.485 179.187 176.870 -0.280 0.000 1.077 294 L CA 1.574 56.201 54.840 -0.355 0.000 0.747 294 L CB -0.813 41.074 42.059 -0.287 0.000 0.896 294 L HN 0.121 nan 8.230 nan 0.000 0.432 295 K N -0.357 119.927 120.400 -0.195 0.000 2.009 295 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 295 K C 2.223 178.721 176.600 -0.171 0.000 1.049 295 K CA 1.229 57.431 56.287 -0.142 0.000 0.929 295 K CB -0.172 32.276 32.500 -0.087 0.000 0.714 295 K HN 0.272 nan 8.250 nan 0.000 0.440 296 Q N 0.765 120.438 119.800 -0.211 0.000 2.123 296 Q HA -0.093 4.246 4.340 -0.000 0.000 0.199 296 Q C 2.235 178.066 176.000 -0.282 0.000 0.966 296 Q CA 0.882 56.563 55.803 -0.203 0.000 0.845 296 Q CB -0.453 28.189 28.738 -0.159 0.000 0.907 296 Q HN 0.224 nan 8.270 nan 0.000 0.439 297 L N 1.351 122.277 121.223 -0.495 0.000 2.012 297 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 297 L C 2.058 178.769 176.870 -0.265 0.000 1.073 297 L CA 1.898 56.439 54.840 -0.498 0.000 0.748 297 L CB -0.317 41.277 42.059 -0.775 0.000 0.891 297 L HN 0.034 nan 8.230 nan 0.000 0.431 298 K N -0.724 119.543 120.400 -0.221 0.000 2.063 298 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 298 K C 2.074 178.619 176.600 -0.092 0.000 1.048 298 K CA 1.897 58.103 56.287 -0.135 0.000 0.928 298 K CB -0.373 32.051 32.500 -0.126 0.000 0.713 298 K HN 0.343 nan 8.250 nan 0.000 0.442 299 L N 0.362 121.530 121.223 -0.093 0.000 2.017 299 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 299 L C 2.389 179.244 176.870 -0.025 0.000 1.073 299 L CA 0.600 55.407 54.840 -0.056 0.000 0.745 299 L CB -0.386 41.639 42.059 -0.055 0.000 0.894 299 L HN 0.158 nan 8.230 nan 0.000 0.432 300 L N 0.069 121.273 121.223 -0.031 0.000 2.046 300 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 300 L C 2.631 179.578 176.870 0.128 0.000 1.077 300 L CA 1.994 56.853 54.840 0.033 0.000 0.747 300 L CB -0.791 41.272 42.059 0.006 0.000 0.896 300 L HN 0.164 nan 8.230 nan 0.000 0.432 301 A N -1.096 121.762 122.820 0.064 0.000 1.933 301 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 301 A C 2.099 179.800 177.584 0.195 0.000 1.175 301 A CA 1.835 53.961 52.037 0.148 0.000 0.628 301 A CB -0.811 18.233 19.000 0.075 0.000 0.814 301 A HN 0.525 nan 8.150 nan 0.000 0.444 302 D N -0.721 119.728 120.400 0.083 0.000 2.149 302 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 302 D C 1.959 178.289 176.300 0.050 0.000 0.972 302 D CA 1.456 55.483 54.000 0.046 0.000 0.835 302 D CB -0.090 40.703 40.800 -0.013 0.000 0.966 302 D HN 0.437 nan 8.370 nan 0.000 0.476 303 K N -0.012 120.415 120.400 0.045 0.000 1.991 303 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 303 K C 1.701 178.300 176.600 -0.001 0.000 1.045 303 K CA 1.025 57.323 56.287 0.019 0.000 0.937 303 K CB 0.125 32.631 32.500 0.011 0.000 0.720 303 K HN -0.003 nan 8.250 nan 0.000 0.438 304 K N -1.176 119.225 120.400 0.001 0.000 2.354 304 K HA 0.079 4.398 4.320 -0.000 0.000 0.194 304 K C 0.815 177.147 176.600 -0.447 0.000 1.045 304 K CA 0.179 56.334 56.287 -0.220 0.000 1.026 304 K CB 0.523 32.830 32.500 -0.322 0.000 0.866 304 K HN 0.073 nan 8.250 nan 0.000 0.530 305 F N 0.628 120.578 119.950 -0.000 0.000 2.729 305 F HA 0.189 4.716 4.527 -0.000 0.000 0.315 305 F C 0.186 176.028 175.800 0.070 0.000 1.102 305 F CA -0.505 57.501 58.000 0.011 0.000 1.204 305 F CB 0.071 39.034 39.000 -0.062 0.000 1.052 305 F HN 0.022 nan 8.300 nan 0.000 0.551 306 N N 1.474 120.283 118.700 0.180 0.000 2.714 306 N HA -0.285 4.455 4.740 -0.000 0.000 0.253 306 N C -0.980 174.674 175.510 0.240 0.000 1.024 306 N CA 0.157 53.296 53.050 0.147 0.000 0.726 306 N CB -0.886 37.663 38.487 0.103 0.000 0.908 306 N HN 0.309 nan 8.380 nan 0.000 0.542 307 F N 0.378 120.353 119.950 0.041 0.000 2.615 307 F HA 0.306 4.833 4.527 -0.000 0.000 0.312 307 F C -0.686 175.102 175.800 -0.020 0.000 1.119 307 F CA -0.378 57.628 58.000 0.010 0.000 0.979 307 F CB 1.575 40.580 39.000 0.009 0.000 1.266 307 F HN -0.076 nan 8.300 nan 0.000 0.444 308 T N 5.495 119.486 114.554 -0.938 0.000 2.738 308 T HA 0.402 4.752 4.350 -0.000 0.000 0.298 308 T C -0.513 173.634 174.700 -0.921 0.000 0.962 308 T CA -0.387 61.290 62.100 -0.705 0.000 0.972 308 T CB 0.730 69.320 68.868 -0.463 0.000 0.928 308 T HN 0.356 nan 8.240 nan 0.000 0.474 309 V N 5.376 125.053 119.914 -0.396 0.000 2.427 309 V HA 0.151 4.271 4.120 -0.000 0.000 0.268 309 V C 0.693 176.708 176.094 -0.130 0.000 1.046 309 V CA -0.567 61.651 62.300 -0.137 0.000 0.970 309 V CB 0.355 32.180 31.823 0.003 0.000 1.001 309 V HN 0.744 nan 8.190 nan 0.000 0.476 310 E N 2.946 123.087 120.200 -0.098 0.000 2.349 310 E HA 0.244 4.593 4.350 -0.000 0.000 0.265 310 E C -0.396 176.192 176.600 -0.019 0.000 1.064 310 E CA -0.518 55.841 56.400 -0.068 0.000 0.886 310 E CB 0.893 30.558 29.700 -0.058 0.000 1.036 310 E HN 0.559 nan 8.360 nan 0.000 0.413 311 D N 0.301 120.695 120.400 -0.010 0.000 2.372 311 D HA 0.436 5.075 4.640 -0.000 0.000 0.243 311 D C 0.326 176.659 176.300 0.054 0.000 1.121 311 D CA 0.612 54.628 54.000 0.027 0.000 0.898 311 D CB 1.272 42.089 40.800 0.029 0.000 1.202 311 D HN 0.543 nan 8.370 nan 0.000 0.428 312 G N 0.141 109.002 108.800 0.102 0.000 2.328 312 G HA2 0.047 4.007 3.960 -0.000 0.000 0.299 312 G HA3 0.047 4.007 3.960 -0.000 0.000 0.299 312 G C 0.422 175.444 174.900 0.203 0.000 1.435 312 G CA -0.822 44.355 45.100 0.127 0.000 0.865 312 G HN 0.392 nan 8.290 nan 0.000 0.601 313 L N -0.047 121.326 121.223 0.249 0.000 2.191 313 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 313 L C 2.918 180.051 176.870 0.438 0.000 1.103 313 L CA 1.187 56.242 54.840 0.358 0.000 0.769 313 L CB -0.249 42.052 42.059 0.403 0.000 0.908 313 L HN 0.614 nan 8.230 nan 0.000 0.438 314 K N 0.035 120.595 120.400 0.267 0.000 2.211 314 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 314 K C 1.595 178.280 176.600 0.143 0.000 1.047 314 K CA 1.079 57.374 56.287 0.014 0.000 0.935 314 K CB -0.214 32.139 32.500 -0.245 0.000 0.728 314 K HN 0.354 nan 8.250 nan 0.000 0.452 315 N N 1.567 120.390 118.700 0.205 0.000 2.519 315 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 315 N C 1.703 177.429 175.510 0.359 0.000 1.062 315 N CA 0.876 54.078 53.050 0.253 0.000 0.910 315 N CB -0.247 38.375 38.487 0.225 0.000 0.958 315 N HN 0.456 nan 8.380 nan 0.000 0.445 316 I N -2.400 118.379 120.570 0.348 0.000 2.454 316 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 316 I C 1.602 177.848 176.117 0.214 0.000 1.156 316 I CA 0.832 62.287 61.300 0.257 0.000 1.433 316 I CB -0.194 37.868 38.000 0.103 0.000 1.082 316 I HN -0.172 nan 8.210 nan 0.000 0.432 317 I N 2.310 123.048 120.570 0.279 0.000 2.113 317 I HA -0.108 4.062 4.170 -0.000 0.000 0.238 317 I C 0.161 176.538 176.117 0.433 0.000 1.070 317 I CA 1.590 63.089 61.300 0.332 0.000 1.332 317 I CB -3.106 35.154 38.000 0.433 0.000 1.044 317 I HN 0.239 nan 8.210 nan 0.000 0.402 318 P HA -0.134 nan 4.420 nan 0.000 0.218 318 P C 1.521 179.058 177.300 0.395 0.000 1.148 318 P CA 2.082 65.421 63.100 0.398 0.000 0.822 318 P CB -0.009 31.843 31.700 0.254 0.000 0.784 319 A N 0.117 123.091 122.820 0.256 0.000 1.930 319 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 319 A C 2.424 179.997 177.584 -0.018 0.000 1.175 319 A CA 1.892 53.820 52.037 -0.181 0.000 0.627 319 A CB -1.381 17.485 19.000 -0.223 0.000 0.815 319 A HN 0.187 nan 8.150 nan 0.000 0.443 320 S N -0.975 114.763 115.700 0.064 0.000 2.428 320 S HA -0.025 4.445 4.470 -0.000 0.000 0.230 320 S C 1.531 176.133 174.600 0.004 0.000 1.014 320 S CA 0.970 59.166 58.200 -0.007 0.000 0.957 320 S CB -0.485 62.660 63.200 -0.092 0.000 0.784 320 S HN 0.549 nan 8.310 nan 0.000 0.499 321 F N 1.532 121.532 119.950 0.082 0.000 2.146 321 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 321 F C 2.636 178.497 175.800 0.103 0.000 1.096 321 F CA 1.623 59.678 58.000 0.091 0.000 1.275 321 F CB -0.431 38.644 39.000 0.125 0.000 1.008 321 F HN 0.324 nan 8.300 nan 0.000 0.480 322 H N 0.578 119.781 119.070 0.223 0.000 2.289 322 H HA -0.188 4.367 4.556 -0.000 0.000 0.296 322 H C 1.591 176.972 175.328 0.089 0.000 1.091 322 H CA 2.331 58.463 56.048 0.140 0.000 1.274 322 H CB -0.398 29.401 29.762 0.062 0.000 1.364 322 H HN 0.156 nan 8.280 nan 0.000 0.490 323 D N -0.235 120.294 120.400 0.215 0.000 2.097 323 D HA -0.084 4.556 4.640 -0.000 0.000 0.195 323 D C 2.386 178.685 176.300 -0.001 0.000 0.989 323 D CA 1.231 55.334 54.000 0.171 0.000 0.827 323 D CB -0.974 39.934 40.800 0.179 0.000 0.966 323 D HN 0.576 nan 8.370 nan 0.000 0.456 324 G N 1.148 109.928 108.800 -0.034 0.000 2.476 324 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 324 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 324 G C 1.559 176.428 174.900 -0.051 0.000 1.164 324 G CA 0.826 45.873 45.100 -0.088 0.000 0.768 324 G HN 0.238 nan 8.290 nan 0.000 0.560 325 L N 0.620 121.850 121.223 0.011 0.000 2.043 325 L HA -0.007 4.332 4.340 -0.000 0.000 0.212 325 L C 2.787 179.671 176.870 0.023 0.000 1.075 325 L CA 1.447 56.319 54.840 0.053 0.000 0.752 325 L CB -0.627 41.471 42.059 0.065 0.000 0.891 325 L HN 0.276 nan 8.230 nan 0.000 0.432 326 L N -1.658 119.520 121.223 -0.075 0.000 2.056 326 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 326 L C 2.476 179.152 176.870 -0.324 0.000 1.078 326 L CA 0.960 55.751 54.840 -0.082 0.000 0.749 326 L CB -0.735 41.374 42.059 0.084 0.000 0.901 326 L HN 0.332 nan 8.230 nan 0.000 0.433 327 L N -0.715 120.098 121.223 -0.684 0.000 2.042 327 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 327 L C 2.563 179.218 176.870 -0.358 0.000 1.076 327 L CA 1.817 56.107 54.840 -0.917 0.000 0.749 327 L CB -0.688 40.897 42.059 -0.791 0.000 0.893 327 L HN 0.206 nan 8.230 nan 0.000 0.432 328 Y N -0.640 119.497 120.300 -0.272 0.000 2.145 328 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 328 Y C 2.302 178.117 175.900 -0.141 0.000 1.145 328 Y CA 2.173 60.176 58.100 -0.162 0.000 1.148 328 Y CB -0.687 37.712 38.460 -0.103 0.000 0.981 328 Y HN 0.003 nan 8.280 nan 0.000 0.507 329 V N 0.710 120.497 119.914 -0.212 0.000 2.380 329 V HA -0.362 3.758 4.120 -0.000 0.000 0.251 329 V C 2.378 178.337 176.094 -0.226 0.000 1.063 329 V CA 2.332 64.489 62.300 -0.238 0.000 1.055 329 V CB -0.848 30.943 31.823 -0.053 0.000 0.657 329 V HN 0.435 nan 8.190 nan 0.000 0.455 330 Q N -0.002 119.693 119.800 -0.176 0.000 2.046 330 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 330 Q C 2.226 178.134 176.000 -0.153 0.000 0.975 330 Q CA 2.023 57.764 55.803 -0.104 0.000 0.836 330 Q CB -0.574 28.150 28.738 -0.024 0.000 0.896 330 Q HN 0.597 nan 8.270 nan 0.000 0.428 331 A N -0.479 122.212 122.820 -0.215 0.000 1.883 331 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 331 A C 2.269 179.695 177.584 -0.265 0.000 1.186 331 A CA 1.870 53.781 52.037 -0.211 0.000 0.624 331 A CB -1.082 17.797 19.000 -0.201 0.000 0.822 331 A HN 0.289 nan 8.150 nan 0.000 0.444 332 V N -0.260 119.400 119.914 -0.423 0.000 2.287 332 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 332 V C 2.741 178.671 176.094 -0.273 0.000 1.053 332 V CA 2.541 64.587 62.300 -0.423 0.000 1.027 332 V CB -1.431 30.023 31.823 -0.616 0.000 0.646 332 V HN 0.630 nan 8.190 nan 0.000 0.447 333 T N -0.271 114.155 114.554 -0.213 0.000 2.652 333 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 333 T C 1.816 176.466 174.700 -0.083 0.000 1.039 333 T CA 1.967 63.998 62.100 -0.115 0.000 1.153 333 T CB -0.331 68.496 68.868 -0.069 0.000 0.863 333 T HN 0.603 nan 8.240 nan 0.000 0.428 334 E N 0.277 120.426 120.200 -0.085 0.000 2.160 334 E HA -0.114 4.235 4.350 -0.000 0.000 0.195 334 E C 2.379 178.938 176.600 -0.068 0.000 0.991 334 E CA 1.402 57.766 56.400 -0.061 0.000 0.810 334 E CB -0.169 29.498 29.700 -0.055 0.000 0.742 334 E HN 0.410 nan 8.360 nan 0.000 0.466 335 T N 0.964 115.457 114.554 -0.102 0.000 2.812 335 T HA -0.044 4.306 4.350 -0.000 0.000 0.264 335 T C 1.900 176.554 174.700 -0.077 0.000 1.042 335 T CA 0.589 62.630 62.100 -0.099 0.000 1.140 335 T CB -0.081 68.705 68.868 -0.138 0.000 0.870 335 T HN 0.075 nan 8.240 nan 0.000 0.445 336 L N 0.942 122.114 121.223 -0.085 0.000 2.046 336 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 336 L C 3.051 179.920 176.870 -0.001 0.000 1.077 336 L CA 1.180 56.001 54.840 -0.032 0.000 0.747 336 L CB -0.680 41.371 42.059 -0.013 0.000 0.896 336 L HN 0.231 nan 8.230 nan 0.000 0.432 337 A N -0.579 122.235 122.820 -0.010 0.000 1.940 337 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 337 A C 1.975 179.558 177.584 -0.002 0.000 1.176 337 A CA 1.490 53.527 52.037 0.000 0.000 0.631 337 A CB -0.364 18.634 19.000 -0.004 0.000 0.814 337 A HN 0.517 nan 8.150 nan 0.000 0.446 338 Q N -1.757 118.036 119.800 -0.012 0.000 2.211 338 Q HA 0.366 4.706 4.340 -0.000 0.000 0.231 338 Q C 0.826 176.821 176.000 -0.008 0.000 0.865 338 Q CA 0.284 56.081 55.803 -0.010 0.000 0.997 338 Q CB 0.297 29.025 28.738 -0.017 0.000 1.101 338 Q HN 0.835 nan 8.270 nan 0.000 0.468 339 G N -0.574 108.225 108.800 -0.001 0.000 2.176 339 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 339 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 339 G C 0.431 175.332 174.900 0.002 0.000 0.986 339 G CA -0.384 44.719 45.100 0.005 0.000 0.643 339 G HN 0.549 nan 8.290 nan 0.000 0.522 340 G N -1.228 107.564 108.800 -0.013 0.000 2.563 340 G HA2 0.657 4.617 3.960 -0.000 0.000 0.283 340 G HA3 0.657 4.617 3.960 -0.000 0.000 0.283 340 G C -0.043 174.844 174.900 -0.022 0.000 1.309 340 G CA 0.819 45.904 45.100 -0.026 0.000 1.022 340 G HN 0.900 nan 8.290 nan 0.000 0.501 341 T N -2.733 111.792 114.554 -0.048 0.000 2.838 341 T HA 0.331 4.681 4.350 -0.000 0.000 0.292 341 T C 1.475 176.061 174.700 -0.191 0.000 1.113 341 T CA 0.227 62.285 62.100 -0.070 0.000 1.008 341 T CB 1.378 70.263 68.868 0.029 0.000 1.259 341 T HN 0.955 nan 8.240 nan 0.000 0.520 342 V N 0.498 120.193 119.914 -0.366 0.000 2.759 342 V HA 0.070 4.190 4.120 -0.000 0.000 0.256 342 V C 1.903 177.873 176.094 -0.206 0.000 1.080 342 V CA 2.210 64.243 62.300 -0.444 0.000 1.101 342 V CB -1.614 29.709 31.823 -0.834 0.000 0.698 342 V HN 0.999 nan 8.190 nan 0.000 0.477 343 T N -3.462 111.016 114.554 -0.125 0.000 3.144 343 T HA 0.144 4.493 4.350 -0.000 0.000 0.249 343 T C 0.395 175.075 174.700 -0.032 0.000 1.089 343 T CA 0.110 62.183 62.100 -0.045 0.000 0.989 343 T CB -0.515 68.344 68.868 -0.014 0.000 0.992 343 T HN 0.446 nan 8.240 nan 0.000 0.540 344 D N 2.267 122.632 120.400 -0.058 0.000 2.608 344 D HA 0.273 4.912 4.640 -0.000 0.000 0.224 344 D C 1.636 177.903 176.300 -0.055 0.000 1.123 344 D CA -0.063 53.905 54.000 -0.053 0.000 1.030 344 D CB 0.333 41.093 40.800 -0.065 0.000 1.093 344 D HN 0.456 nan 8.370 nan 0.000 0.497 345 G N 1.461 110.244 108.800 -0.029 0.000 2.476 345 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.218 345 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.218 345 G C 1.492 176.340 174.900 -0.086 0.000 1.164 345 G CA 0.718 45.803 45.100 -0.025 0.000 0.768 345 G HN 0.357 nan 8.290 nan 0.000 0.560 346 E N 0.912 121.053 120.200 -0.099 0.000 2.058 346 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 346 E C 2.277 178.775 176.600 -0.171 0.000 0.997 346 E CA 1.497 57.806 56.400 -0.151 0.000 0.801 346 E CB -0.530 29.102 29.700 -0.113 0.000 0.746 346 E HN 0.444 nan 8.360 nan 0.000 0.450 347 N N 0.002 118.628 118.700 -0.123 0.000 2.188 347 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 347 N C 1.962 177.392 175.510 -0.133 0.000 1.018 347 N CA 1.379 54.359 53.050 -0.116 0.000 0.858 347 N CB -0.079 38.355 38.487 -0.088 0.000 0.989 347 N HN 0.276 nan 8.380 nan 0.000 0.426 348 I N 0.473 120.966 120.570 -0.130 0.000 2.179 348 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 348 I C 2.114 178.144 176.117 -0.145 0.000 1.088 348 I CA 1.060 62.282 61.300 -0.131 0.000 1.357 348 I CB -0.550 37.391 38.000 -0.098 0.000 1.051 348 I HN 0.083 nan 8.210 nan 0.000 0.409 349 T N 0.604 115.031 114.554 -0.211 0.000 2.788 349 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 349 T C 1.891 176.259 174.700 -0.554 0.000 1.044 349 T CA 1.587 63.445 62.100 -0.403 0.000 1.139 349 T CB -0.309 68.217 68.868 -0.570 0.000 0.867 349 T HN 0.538 nan 8.240 nan 0.000 0.454 350 Q N 1.201 120.760 119.800 -0.403 0.000 2.181 350 Q HA -0.145 4.194 4.340 -0.000 0.000 0.205 350 Q C 2.050 177.991 176.000 -0.099 0.000 0.980 350 Q CA 1.382 57.035 55.803 -0.250 0.000 0.862 350 Q CB -0.278 28.361 28.738 -0.166 0.000 0.905 350 Q HN 0.430 nan 8.270 nan 0.000 0.429 351 R N -0.505 119.935 120.500 -0.099 0.000 2.276 351 R HA 0.142 4.482 4.340 -0.000 0.000 0.203 351 R C 2.089 178.381 176.300 -0.012 0.000 1.017 351 R CA 0.982 57.053 56.100 -0.048 0.000 1.010 351 R CB 0.066 30.322 30.300 -0.072 0.000 0.900 351 R HN 0.407 nan 8.270 nan 0.000 0.469 352 M N -1.067 118.540 119.600 0.011 0.000 2.447 352 M HA 0.040 4.520 4.480 -0.000 0.000 0.266 352 M C -0.105 176.348 176.300 0.255 0.000 1.120 352 M CA 0.520 55.879 55.300 0.098 0.000 1.166 352 M CB 0.115 32.792 32.600 0.129 0.000 1.349 352 M HN -0.019 nan 8.290 nan 0.000 0.463 353 W N 2.175 123.450 121.300 -0.042 0.000 2.170 353 W HA 0.142 4.801 4.660 -0.000 0.000 0.336 353 W C 0.929 177.432 176.519 -0.027 0.000 1.283 353 W CA -0.711 56.613 57.345 -0.035 0.000 1.224 353 W CB -0.543 28.902 29.460 -0.026 0.000 1.132 353 W HN 0.314 nan 8.180 nan 0.000 0.571 354 N N 1.567 120.361 118.700 0.156 0.000 2.714 354 N HA -0.261 4.479 4.740 -0.000 0.000 0.253 354 N C -0.607 174.943 175.510 0.068 0.000 1.024 354 N CA 0.779 53.879 53.050 0.084 0.000 0.726 354 N CB -0.614 37.931 38.487 0.097 0.000 0.908 354 N HN 0.561 nan 8.380 nan 0.000 0.542 355 R N 0.014 120.542 120.500 0.046 0.000 2.668 355 R HA 0.464 4.804 4.340 -0.000 0.000 0.272 355 R C -1.015 175.286 176.300 0.002 0.000 1.019 355 R CA -0.553 55.571 56.100 0.040 0.000 0.894 355 R CB 1.341 31.673 30.300 0.053 0.000 1.228 355 R HN 0.159 nan 8.270 nan 0.000 0.460 356 S N 2.182 117.892 115.700 0.016 0.000 2.578 356 S HA 0.651 5.121 4.470 -0.000 0.000 0.283 356 S C -1.230 173.415 174.600 0.075 0.000 1.195 356 S CA -0.314 57.854 58.200 -0.054 0.000 1.050 356 S CB 0.914 64.131 63.200 0.029 0.000 1.012 356 S HN 0.403 nan 8.310 nan 0.000 0.511 357 F N 1.109 120.931 119.950 -0.213 0.000 2.654 357 F HA 0.383 4.910 4.527 -0.000 0.000 0.308 357 F C -1.552 174.179 175.800 -0.114 0.000 1.108 357 F CA -0.660 57.268 58.000 -0.120 0.000 0.957 357 F CB 1.455 40.395 39.000 -0.100 0.000 1.309 357 F HN 0.303 nan 8.300 nan 0.000 0.446 358 Q N 2.778 122.052 119.800 -0.877 0.000 2.333 358 Q HA 0.669 5.008 4.340 -0.000 0.000 0.265 358 Q C -0.334 175.302 176.000 -0.606 0.000 0.989 358 Q CA -0.492 54.991 55.803 -0.534 0.000 0.842 358 Q CB 1.689 30.215 28.738 -0.354 0.000 1.262 358 Q HN 0.965 nan 8.270 nan 0.000 0.451 359 G N -0.583 108.110 108.800 -0.179 0.000 2.866 359 G HA2 0.427 4.386 3.960 -0.000 0.000 0.289 359 G HA3 0.427 4.386 3.960 -0.000 0.000 0.289 359 G C 0.620 175.531 174.900 0.018 0.000 1.396 359 G CA -0.205 44.904 45.100 0.015 0.000 0.848 359 G HN 0.332 nan 8.290 nan 0.000 0.515 360 V N -1.757 118.170 119.914 0.022 0.000 2.594 360 V HA -0.054 4.066 4.120 -0.000 0.000 0.253 360 V C 2.256 178.368 176.094 0.030 0.000 1.069 360 V CA 2.584 64.862 62.300 -0.037 0.000 1.082 360 V CB -1.295 30.327 31.823 -0.336 0.000 0.680 360 V HN 0.920 nan 8.190 nan 0.000 0.469 361 T N -2.599 111.931 114.554 -0.039 0.000 3.169 361 T HA 0.519 4.868 4.350 -0.000 0.000 0.250 361 T C 1.138 175.774 174.700 -0.107 0.000 1.111 361 T CA 0.715 62.739 62.100 -0.127 0.000 1.010 361 T CB -0.449 68.334 68.868 -0.141 0.000 0.984 361 T HN 1.732 nan 8.240 nan 0.000 0.537 362 G N 1.315 110.091 108.800 -0.040 0.000 2.508 362 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 362 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 362 G C -0.513 174.402 174.900 0.025 0.000 1.287 362 G CA -0.428 44.669 45.100 -0.004 0.000 0.916 362 G HN 0.733 nan 8.290 nan 0.000 0.574 363 Y N 1.286 121.547 120.300 -0.064 0.000 2.526 363 Y HA 0.485 5.035 4.550 -0.000 0.000 0.330 363 Y C 0.487 176.366 175.900 -0.035 0.000 1.156 363 Y CA 0.367 58.437 58.100 -0.050 0.000 1.419 363 Y CB 0.359 38.788 38.460 -0.051 0.000 1.250 363 Y HN 1.074 nan 8.280 nan 0.000 0.540 364 L N 4.846 125.719 121.223 -0.582 0.000 2.410 364 L HA 0.664 5.003 4.340 -0.000 0.000 0.270 364 L C -1.586 174.917 176.870 -0.611 0.000 0.983 364 L CA -1.271 53.292 54.840 -0.462 0.000 0.822 364 L CB 1.978 43.938 42.059 -0.165 0.000 1.285 364 L HN 0.503 nan 8.230 nan 0.000 0.409 365 K N 3.945 124.070 120.400 -0.458 0.000 2.274 365 K HA 0.674 4.994 4.320 -0.000 0.000 0.262 365 K C -1.103 175.407 176.600 -0.151 0.000 0.961 365 K CA -0.523 55.600 56.287 -0.274 0.000 0.833 365 K CB 1.063 33.490 32.500 -0.121 0.000 1.102 365 K HN 0.695 nan 8.250 nan 0.000 0.436 366 I N 4.729 125.229 120.570 -0.116 0.000 2.342 366 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 366 I C 0.440 176.491 176.117 -0.109 0.000 1.010 366 I CA -0.730 60.497 61.300 -0.122 0.000 1.308 366 I CB 0.612 38.559 38.000 -0.088 0.000 1.400 366 I HN 0.819 nan 8.210 nan 0.000 0.488 367 D N 6.422 126.731 120.400 -0.152 0.000 2.380 367 D HA 0.072 4.711 4.640 -0.000 0.000 0.254 367 D C 0.872 177.081 176.300 -0.152 0.000 1.288 367 D CA -0.253 53.673 54.000 -0.124 0.000 1.008 367 D CB 0.644 41.375 40.800 -0.116 0.000 1.099 367 D HN 0.374 nan 8.370 nan 0.000 0.537 368 R N -1.302 119.143 120.500 -0.091 0.000 2.285 368 R HA -0.048 4.292 4.340 -0.000 0.000 0.213 368 R C 0.978 177.197 176.300 -0.136 0.000 1.068 368 R CA 0.785 56.868 56.100 -0.029 0.000 1.004 368 R CB -0.361 29.948 30.300 0.016 0.000 0.873 368 R HN 0.449 nan 8.270 nan 0.000 0.467 369 N N -0.558 117.938 118.700 -0.341 0.000 2.280 369 N HA 0.036 4.776 4.740 -0.000 0.000 0.192 369 N C 0.322 175.114 175.510 -1.197 0.000 1.109 369 N CA 0.665 53.393 53.050 -0.537 0.000 0.855 369 N CB 0.923 39.230 38.487 -0.300 0.000 0.974 369 N HN 0.221 nan 8.380 nan 0.000 0.482 370 G N 0.109 108.023 108.800 -1.476 0.000 2.137 370 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.237 370 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.237 370 G C -1.010 173.428 174.900 -0.770 0.000 1.002 370 G CA 0.093 44.055 45.100 -1.897 0.000 0.702 370 G HN 0.392 nan 8.290 nan 0.000 0.515 371 D N -0.376 119.716 120.400 -0.514 0.000 2.505 371 D HA 0.389 5.029 4.640 -0.000 0.000 0.249 371 D C 0.496 176.658 176.300 -0.231 0.000 1.082 371 D CA -0.659 53.150 54.000 -0.318 0.000 0.839 371 D CB 1.351 41.992 40.800 -0.265 0.000 1.317 371 D HN 0.361 nan 8.370 nan 0.000 0.497 372 R N 1.739 122.118 120.500 -0.201 0.000 2.522 372 R HA 0.011 4.351 4.340 -0.000 0.000 0.284 372 R C -0.631 175.598 176.300 -0.119 0.000 1.032 372 R CA -0.251 55.751 56.100 -0.163 0.000 1.049 372 R CB 0.398 30.593 30.300 -0.175 0.000 0.956 372 R HN 0.253 nan 8.270 nan 0.000 0.422 373 D N 3.024 123.374 120.400 -0.084 0.000 2.417 373 D HA 0.048 4.688 4.640 -0.000 0.000 0.250 373 D C -0.544 175.734 176.300 -0.037 0.000 1.166 373 D CA 0.724 54.711 54.000 -0.022 0.000 0.881 373 D CB 1.238 42.042 40.800 0.007 0.000 1.164 373 D HN 0.427 nan 8.370 nan 0.000 0.467 374 T N 2.652 117.218 114.554 0.020 0.000 2.797 374 T HA 0.267 4.617 4.350 -0.000 0.000 0.279 374 T C -0.266 174.417 174.700 -0.028 0.000 0.991 374 T CA -0.900 61.145 62.100 -0.092 0.000 0.979 374 T CB 1.283 70.065 68.868 -0.145 0.000 0.943 374 T HN 0.104 nan 8.240 nan 0.000 0.444 375 D N 1.748 122.041 120.400 -0.178 0.000 2.225 375 D HA 0.556 5.196 4.640 -0.000 0.000 0.249 375 D C -0.571 175.550 176.300 -0.299 0.000 1.052 375 D CA -0.090 53.861 54.000 -0.081 0.000 0.909 375 D CB 0.796 41.549 40.800 -0.078 0.000 1.186 375 D HN 0.312 nan 8.370 nan 0.000 0.431 376 F N -0.136 119.816 119.950 0.003 0.000 2.577 376 F HA 0.426 4.953 4.527 -0.000 0.000 0.318 376 F C 0.318 175.997 175.800 -0.202 0.000 1.065 376 F CA -0.726 57.139 58.000 -0.227 0.000 0.929 376 F CB 1.841 40.327 39.000 -0.858 0.000 1.237 376 F HN 0.006 nan 8.300 nan 0.000 0.468 377 S N 2.195 117.936 115.700 0.068 0.000 2.503 377 S HA 0.639 5.109 4.470 -0.000 0.000 0.301 377 S C -1.464 173.260 174.600 0.206 0.000 1.087 377 S CA -0.560 57.688 58.200 0.079 0.000 1.042 377 S CB 1.888 65.095 63.200 0.011 0.000 1.043 377 S HN 0.480 nan 8.310 nan 0.000 0.489 378 L N 3.249 124.617 121.223 0.241 0.000 2.287 378 L HA 0.626 4.966 4.340 -0.000 0.000 0.287 378 L C -1.796 175.250 176.870 0.294 0.000 1.022 378 L CA -0.282 54.804 54.840 0.410 0.000 0.814 378 L CB 0.187 42.543 42.059 0.495 0.000 1.217 378 L HN 0.675 nan 8.230 nan 0.000 0.420 379 W N 4.610 126.073 121.300 0.271 0.000 2.417 379 W HA 0.548 5.208 4.660 -0.000 0.000 0.317 379 W C -0.190 176.509 176.519 0.299 0.000 1.121 379 W CA -0.354 57.158 57.345 0.278 0.000 1.208 379 W CB 1.152 30.831 29.460 0.366 0.000 1.253 379 W HN 0.653 nan 8.180 nan 0.000 0.533 380 D N 1.197 121.751 120.400 0.257 0.000 2.652 380 D HA 0.421 5.061 4.640 -0.000 0.000 0.285 380 D C -1.190 174.708 176.300 -0.669 0.000 1.173 380 D CA -1.101 52.816 54.000 -0.139 0.000 0.981 380 D CB 0.881 41.630 40.800 -0.085 0.000 1.440 380 D HN 0.352 nan 8.370 nan 0.000 0.485 381 M N 0.772 119.815 119.600 -0.928 0.000 2.188 381 M HA 0.260 4.740 4.480 -0.000 0.000 0.357 381 M C -0.688 175.305 176.300 -0.512 0.000 1.204 381 M CA -0.520 54.256 55.300 -0.874 0.000 1.095 381 M CB 1.004 33.163 32.600 -0.735 0.000 1.604 381 M HN 0.330 nan 8.290 nan 0.000 0.464 382 D N 7.269 127.471 120.400 -0.329 0.000 2.358 382 D HA 0.152 4.792 4.640 -0.000 0.000 0.258 382 D C -1.745 174.383 176.300 -0.286 0.000 1.223 382 D CA -1.858 51.997 54.000 -0.242 0.000 0.886 382 D CB 1.268 42.006 40.800 -0.103 0.000 1.120 382 D HN 0.421 nan 8.370 nan 0.000 0.482 383 P HA -0.130 nan 4.420 nan 0.000 0.220 383 P C 1.122 178.314 177.300 -0.181 0.000 1.148 383 P CA 0.778 63.621 63.100 -0.427 0.000 0.803 383 P CB 0.510 31.924 31.700 -0.478 0.000 0.782 384 E N -0.085 120.050 120.200 -0.108 0.000 2.072 384 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 384 E C 1.664 178.253 176.600 -0.017 0.000 0.985 384 E CA 1.980 58.356 56.400 -0.041 0.000 0.801 384 E CB 0.051 29.743 29.700 -0.013 0.000 0.750 384 E HN 0.310 nan 8.360 nan 0.000 0.452 385 T N -4.676 109.876 114.554 -0.003 0.000 2.990 385 T HA 0.286 4.636 4.350 -0.000 0.000 0.249 385 T C 1.481 176.258 174.700 0.128 0.000 1.039 385 T CA 0.652 62.787 62.100 0.058 0.000 1.036 385 T CB 0.914 69.826 68.868 0.073 0.000 0.994 385 T HN 0.275 nan 8.240 nan 0.000 0.489 386 G N 1.692 110.547 108.800 0.091 0.000 2.205 386 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.261 386 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.261 386 G C 0.359 175.563 174.900 0.507 0.000 0.980 386 G CA 0.011 45.252 45.100 0.236 0.000 0.632 386 G HN 1.226 nan 8.290 nan 0.000 0.533 387 A N -0.209 122.789 122.820 0.297 0.000 2.371 387 A HA 0.699 5.019 4.320 -0.000 0.000 0.257 387 A C -0.186 177.557 177.584 0.266 0.000 1.089 387 A CA -0.033 52.183 52.037 0.298 0.000 0.794 387 A CB 0.320 19.426 19.000 0.176 0.000 1.029 387 A HN 0.597 nan 8.150 nan 0.000 0.488 388 F N 2.071 122.146 119.950 0.208 0.000 2.399 388 F HA 0.630 5.157 4.527 -0.000 0.000 0.334 388 F C 1.083 177.103 175.800 0.366 0.000 1.097 388 F CA 0.087 58.259 58.000 0.287 0.000 1.076 388 F CB 1.462 40.660 39.000 0.329 0.000 1.162 388 F HN 0.730 nan 8.300 nan 0.000 0.495 389 R N 1.340 122.068 120.500 0.380 0.000 2.734 389 R HA 0.566 4.906 4.340 -0.000 0.000 0.271 389 R C -2.111 174.066 176.300 -0.205 0.000 1.021 389 R CA -0.837 55.338 56.100 0.126 0.000 0.893 389 R CB 0.579 30.836 30.300 -0.071 0.000 1.244 389 R HN 0.316 nan 8.270 nan 0.000 0.464 390 V N 2.373 121.870 119.914 -0.696 0.000 2.485 390 V HA 0.033 4.153 4.120 -0.000 0.000 0.287 390 V C 1.504 177.446 176.094 -0.254 0.000 1.022 390 V CA 0.259 62.160 62.300 -0.666 0.000 1.067 390 V CB 0.901 32.286 31.823 -0.731 0.000 0.967 390 V HN 0.666 nan 8.190 nan 0.000 0.479 391 V N 3.026 122.865 119.914 -0.126 0.000 3.635 391 V HA 0.490 4.610 4.120 -0.000 0.000 0.266 391 V C 0.288 176.421 176.094 0.065 0.000 1.316 391 V CA 0.343 62.639 62.300 -0.006 0.000 1.060 391 V CB 0.177 31.985 31.823 -0.026 0.000 0.820 391 V HN 0.529 nan 8.190 nan 0.000 0.447 392 L N 1.548 122.815 121.223 0.073 0.000 2.455 392 L HA 0.654 4.994 4.340 -0.000 0.000 0.264 392 L C -1.392 175.561 176.870 0.139 0.000 0.968 392 L CA -0.340 54.583 54.840 0.138 0.000 0.827 392 L CB 2.450 44.643 42.059 0.224 0.000 1.317 392 L HN 0.170 nan 8.230 nan 0.000 0.407 393 N N 1.385 120.170 118.700 0.142 0.000 2.319 393 N HA 0.436 5.175 4.740 -0.000 0.000 0.305 393 N C -1.624 174.036 175.510 0.250 0.000 1.103 393 N CA -0.323 52.813 53.050 0.143 0.000 0.815 393 N CB 2.116 40.638 38.487 0.059 0.000 1.288 393 N HN 0.360 nan 8.380 nan 0.000 0.493 394 Y N 1.252 121.626 120.300 0.122 0.000 2.350 394 Y HA 0.401 4.950 4.550 -0.000 0.000 0.338 394 Y C -0.704 175.277 175.900 0.134 0.000 0.961 394 Y CA -0.918 57.298 58.100 0.193 0.000 1.100 394 Y CB 0.973 39.636 38.460 0.338 0.000 1.179 394 Y HN 0.415 nan 8.280 nan 0.000 0.454 395 N N 3.796 122.210 118.700 -0.476 0.000 2.439 395 N HA 0.180 4.920 4.740 -0.000 0.000 0.249 395 N C 0.864 175.948 175.510 -0.710 0.000 1.003 395 N CA 0.559 53.366 53.050 -0.405 0.000 0.942 395 N CB 1.709 40.056 38.487 -0.234 0.000 1.115 395 N HN 1.088 nan 8.380 nan 0.000 0.505 396 G N 2.409 110.973 108.800 -0.393 0.000 2.470 396 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.220 396 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.220 396 G C 1.024 175.876 174.900 -0.080 0.000 1.121 396 G CA 1.117 46.119 45.100 -0.164 0.000 0.766 396 G HN 0.603 nan 8.290 nan 0.000 0.553 397 T N 0.963 115.477 114.554 -0.068 0.000 2.781 397 T HA -0.065 4.285 4.350 -0.000 0.000 0.252 397 T C 2.833 177.514 174.700 -0.033 0.000 1.039 397 T CA 1.519 63.623 62.100 0.006 0.000 1.147 397 T CB -0.320 68.616 68.868 0.115 0.000 0.865 397 T HN 0.464 nan 8.240 nan 0.000 0.423 398 S N 1.019 116.666 115.700 -0.088 0.000 2.522 398 S HA -0.011 4.459 4.470 -0.000 0.000 0.227 398 S C 0.923 175.483 174.600 -0.067 0.000 0.986 398 S CA 0.265 58.421 58.200 -0.074 0.000 0.929 398 S CB -0.475 62.670 63.200 -0.090 0.000 0.769 398 S HN 0.553 nan 8.310 nan 0.000 0.529 399 Q N 0.043 119.753 119.800 -0.150 0.000 2.494 399 Q HA -0.181 4.159 4.340 -0.000 0.000 0.266 399 Q C -0.794 175.244 176.000 0.063 0.000 1.053 399 Q CA 0.906 56.683 55.803 -0.044 0.000 1.029 399 Q CB -1.816 27.016 28.738 0.157 0.000 1.423 399 Q HN 0.745 nan 8.270 nan 0.000 0.516 400 E N 0.464 120.617 120.200 -0.079 0.000 2.197 400 E HA 0.431 4.781 4.350 -0.000 0.000 0.281 400 E C -0.518 176.155 176.600 0.122 0.000 0.995 400 E CA -0.470 55.951 56.400 0.035 0.000 0.808 400 E CB 0.939 30.631 29.700 -0.013 0.000 1.093 400 E HN 0.154 nan 8.360 nan 0.000 0.394 401 L N 4.508 125.855 121.223 0.207 0.000 2.265 401 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 401 L C -0.287 176.666 176.870 0.140 0.000 1.058 401 L CA -0.100 54.886 54.840 0.244 0.000 0.809 401 L CB 0.586 42.794 42.059 0.249 0.000 1.179 401 L HN 0.443 nan 8.230 nan 0.000 0.429 402 M N 2.883 122.558 119.600 0.124 0.000 2.393 402 M HA 0.546 5.026 4.480 -0.000 0.000 0.316 402 M C 0.013 176.362 176.300 0.082 0.000 1.087 402 M CA -0.358 54.988 55.300 0.077 0.000 0.937 402 M CB 2.153 34.779 32.600 0.042 0.000 1.668 402 M HN 0.614 nan 8.290 nan 0.000 0.438 403 A N 2.415 125.275 122.820 0.067 0.000 2.483 403 A HA 0.512 4.832 4.320 -0.000 0.000 0.238 403 A C -0.362 177.253 177.584 0.052 0.000 1.070 403 A CA -0.342 51.736 52.037 0.069 0.000 0.770 403 A CB 0.128 19.163 19.000 0.058 0.000 1.008 403 A HN 0.645 nan 8.150 nan 0.000 0.497 404 V N 2.024 121.980 119.914 0.069 0.000 2.459 404 V HA 0.399 4.518 4.120 -0.000 0.000 0.295 404 V C 0.762 176.892 176.094 0.060 0.000 1.029 404 V CA 0.301 62.634 62.300 0.055 0.000 0.874 404 V CB 1.070 32.919 31.823 0.043 0.000 0.985 404 V HN 1.291 nan 8.190 nan 0.000 0.438 405 S N 3.245 118.931 115.700 -0.022 0.000 3.533 405 S HA -0.214 4.256 4.470 -0.000 0.000 0.347 405 S C 0.887 175.318 174.600 -0.281 0.000 1.101 405 S CA 1.209 59.322 58.200 -0.145 0.000 1.009 405 S CB -1.224 61.876 63.200 -0.168 0.000 0.916 405 S HN 1.063 nan 8.310 nan 0.000 0.496 406 E N -1.820 118.299 120.200 -0.135 0.000 2.883 406 E HA -0.269 4.080 4.350 -0.000 0.000 0.271 406 E C 0.070 176.606 176.600 -0.107 0.000 1.049 406 E CA 0.978 57.315 56.400 -0.106 0.000 0.817 406 E CB -1.208 28.430 29.700 -0.105 0.000 1.407 406 E HN 0.868 nan 8.360 nan 0.000 0.434 407 H N 0.327 119.400 119.070 0.005 0.000 2.607 407 H HA 0.302 4.858 4.556 -0.000 0.000 0.367 407 H C 0.606 175.944 175.328 0.016 0.000 1.181 407 H CA 0.207 56.258 56.048 0.006 0.000 1.402 407 H CB 0.922 30.679 29.762 -0.007 0.000 1.474 407 H HN -0.026 nan 8.280 nan 0.000 0.596 408 K N 1.910 122.417 120.400 0.177 0.000 2.207 408 K HA 0.250 4.570 4.320 -0.000 0.000 0.255 408 K C -1.082 175.550 176.600 0.054 0.000 0.941 408 K CA -0.949 55.402 56.287 0.107 0.000 0.825 408 K CB 0.989 33.550 32.500 0.101 0.000 1.119 408 K HN 0.306 nan 8.250 nan 0.000 0.430 409 L N 4.128 125.360 121.223 0.014 0.000 2.559 409 L HA -0.004 4.336 4.340 -0.000 0.000 0.274 409 L C -0.400 176.263 176.870 -0.344 0.000 1.205 409 L CA 0.498 55.240 54.840 -0.163 0.000 0.907 409 L CB -0.265 41.712 42.059 -0.136 0.000 1.153 409 L HN 0.475 nan 8.230 nan 0.000 0.490 410 Y N 3.924 123.906 120.300 -0.529 0.000 2.436 410 Y HA 0.328 4.878 4.550 -0.000 0.000 0.336 410 Y C -1.058 174.413 175.900 -0.715 0.000 1.049 410 Y CA -0.633 57.193 58.100 -0.456 0.000 1.294 410 Y CB 0.259 38.538 38.460 -0.302 0.000 1.179 410 Y HN 0.466 nan 8.280 nan 0.000 0.520 411 W N 8.225 129.074 121.300 -0.752 0.000 2.839 411 W HA 0.382 5.042 4.660 -0.000 0.000 0.334 411 W C -1.899 174.060 176.519 -0.934 0.000 1.064 411 W CA -2.027 54.878 57.345 -0.734 0.000 1.236 411 W CB 1.499 30.743 29.460 -0.360 0.000 1.405 411 W HN 0.403 nan 8.180 nan 0.000 0.478 412 P HA -0.157 nan 4.420 nan 0.000 0.218 412 P C 0.978 178.167 177.300 -0.185 0.000 1.148 412 P CA 1.472 64.403 63.100 -0.281 0.000 0.822 412 P CB 0.334 31.985 31.700 -0.081 0.000 0.784 413 L N -2.904 118.160 121.223 -0.266 0.000 2.607 413 L HA 0.334 4.674 4.340 -0.000 0.000 0.228 413 L C 1.577 178.253 176.870 -0.323 0.000 1.123 413 L CA 0.513 55.142 54.840 -0.352 0.000 0.890 413 L CB -0.663 41.007 42.059 -0.648 0.000 1.103 413 L HN 0.117 nan 8.230 nan 0.000 0.468 414 G N 0.187 108.886 108.800 -0.167 0.000 2.205 414 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.261 414 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.261 414 G C 0.091 175.062 174.900 0.120 0.000 0.980 414 G CA 0.496 45.610 45.100 0.025 0.000 0.632 414 G HN 0.458 nan 8.290 nan 0.000 0.533 415 Y N -1.105 119.166 120.300 -0.048 0.000 2.553 415 Y HA 0.816 5.366 4.550 -0.000 0.000 0.347 415 Y C -2.674 172.786 175.900 -0.734 0.000 1.019 415 Y CA -3.065 54.854 58.100 -0.301 0.000 1.032 415 Y CB 0.823 39.155 38.460 -0.214 0.000 1.284 415 Y HN 0.068 nan 8.280 nan 0.000 0.466 416 P HA 0.191 nan 4.420 nan 0.000 0.272 416 P C -2.704 174.314 177.300 -0.470 0.000 1.230 416 P CA -1.144 61.006 63.100 -1.583 0.000 0.788 416 P CB 0.481 31.324 31.700 -1.429 0.000 0.949 417 P HA 0.258 nan 4.420 nan 0.000 0.274 417 P C -2.307 175.025 177.300 0.053 0.000 1.231 417 P CA -1.751 61.294 63.100 -0.093 0.000 0.790 417 P CB -1.096 30.516 31.700 -0.147 0.000 0.951 418 P HA 0.041 nan 4.420 nan 0.000 0.275 418 P C 0.169 177.439 177.300 -0.049 0.000 1.228 418 P CA 0.050 63.184 63.100 0.057 0.000 0.786 418 P CB 0.621 32.317 31.700 -0.007 0.000 0.927 419 D N 0.576 120.978 120.400 0.003 0.000 2.312 419 D HA -0.050 4.590 4.640 -0.000 0.000 0.211 419 D C 0.280 176.576 176.300 -0.006 0.000 0.964 419 D CA 0.789 54.708 54.000 -0.136 0.000 0.877 419 D CB -0.409 40.324 40.800 -0.112 0.000 0.924 419 D HN 0.078 nan 8.370 nan 0.000 0.515 420 V N 2.311 122.207 119.914 -0.030 0.000 2.448 420 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 420 V C -2.225 173.666 176.094 -0.340 0.000 1.025 420 V CA -1.790 60.385 62.300 -0.208 0.000 0.859 420 V CB 1.777 33.527 31.823 -0.120 0.000 0.988 420 V HN 0.008 nan 8.190 nan 0.000 0.431 421 P HA 0.118 nan 4.420 nan 0.000 0.269 421 P C 0.509 177.624 177.300 -0.308 0.000 1.209 421 P CA -0.308 62.540 63.100 -0.421 0.000 0.776 421 P CB 1.108 32.502 31.700 -0.509 0.000 0.876 422 K N 1.155 121.434 120.400 -0.201 0.000 2.360 422 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 422 K C 0.464 176.981 176.600 -0.138 0.000 1.046 422 K CA 1.299 57.500 56.287 -0.143 0.000 0.940 422 K CB -0.202 32.239 32.500 -0.100 0.000 0.748 422 K HN 0.517 nan 8.250 nan 0.000 0.465 423 C N -0.278 118.926 119.300 -0.160 0.000 3.243 423 C HA 0.408 4.868 4.460 -0.000 0.000 0.286 423 C C 0.751 175.659 174.990 -0.136 0.000 1.373 423 C CA -0.401 58.544 59.018 -0.122 0.000 1.749 423 C CB -0.531 27.154 27.740 -0.092 0.000 2.313 423 C HN 0.585 nan 8.230 nan 0.000 0.644 424 G N 0.990 109.656 108.800 -0.223 0.000 2.756 424 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.678 424 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.678 424 G C -0.635 174.100 174.900 -0.275 0.000 1.349 424 G CA -0.799 44.164 45.100 -0.228 0.000 0.847 424 G HN 0.188 nan 8.290 nan 0.000 0.548 425 F N 0.000 119.928 119.950 -0.037 0.000 2.286 425 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 425 F CA 0.000 57.985 58.000 -0.024 0.000 1.383 425 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 425 F HN 0.000 nan 8.300 nan 0.000 0.574