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 1ehe_1_A DATA FIRST_RESID 5 DATA SEQUENCE APSFPFSRAS GPEPPAEFAK LRATNPVSQV KLFDGSLAWL VTKHKDVCFV DATA SEQUENCE ATSEKLSKVR TRQGFPELSA SGKQAAKAKP TFVDMDPPEH MHQRSMVEPT DATA SEQUENCE FTPEAVKNLQ PYIQRTVDDL LEQMKQKGCA NGPVDLVKEF ALPVPSYIIY DATA SEQUENCE TLLGVPFNDL EYLTQQNAIR TNGSSTAREA SAANQELLDY LAILVEQRLV DATA SEQUENCE EPKDDIISKL CTEQVKPGNI DKSDAVQIAF LLLVAGNATM VNMIALGVAT DATA SEQUENCE LAQHPDQLAQ LKANPSLAPQ FVEELCRYHT ASALAIKRTA KEDVMIGDKL DATA SEQUENCE VRANEGIIAS NQSANRDEEV FENPDEFNMN RKWPPQDPLG FGFGDHRCIA DATA SEQUENCE EHLAKAELTT VFSTLYQKFP DLKVAVPLGK INYTPLNRDV GIVDLPVIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.606 177.584 0.037 0.000 1.274 5 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 5 A CB 0.000 18.964 19.000 -0.059 0.000 0.831 6 P HA 0.442 nan 4.420 nan 0.000 0.274 6 P C -0.088 177.348 177.300 0.226 0.000 1.231 6 P CA -0.030 63.171 63.100 0.170 0.000 0.790 6 P CB 0.966 32.805 31.700 0.232 0.000 0.951 7 S N 1.366 117.189 115.700 0.205 0.000 2.531 7 S HA 0.338 4.806 4.470 -0.003 0.000 0.279 7 S C -0.277 174.463 174.600 0.232 0.000 1.305 7 S CA -0.059 58.246 58.200 0.174 0.000 1.058 7 S CB -0.302 62.967 63.200 0.114 0.000 0.899 7 S HN 0.473 nan 8.310 nan 0.000 0.493 8 F N 3.498 123.410 119.950 -0.064 0.000 2.576 8 F HA 0.544 5.069 4.527 -0.003 0.000 0.313 8 F C -2.607 173.112 175.800 -0.135 0.000 1.078 8 F CA -2.365 55.469 58.000 -0.277 0.000 0.921 8 F CB 1.351 40.067 39.000 -0.473 0.000 1.232 8 F HN 0.340 nan 8.300 nan 0.000 0.459 9 P HA 0.089 nan 4.420 nan 0.000 0.269 9 P C -0.932 175.842 177.300 -0.878 0.000 1.209 9 P CA 0.179 62.225 63.100 -1.756 0.000 0.776 9 P CB 0.244 31.365 31.700 -0.965 0.000 0.876 10 F N -0.318 119.180 119.950 -0.754 0.000 2.378 10 F HA 0.266 4.791 4.527 -0.003 0.000 0.319 10 F C 1.323 176.950 175.800 -0.288 0.000 1.155 10 F CA -0.393 57.399 58.000 -0.346 0.000 1.157 10 F CB -0.038 38.764 39.000 -0.330 0.000 1.252 10 F HN 0.116 nan 8.300 nan 0.000 0.550 11 S N 1.352 117.062 115.700 0.017 0.000 2.508 11 S HA 0.406 4.875 4.470 -0.003 0.000 0.284 11 S C -0.067 174.500 174.600 -0.055 0.000 1.192 11 S CA -0.891 57.285 58.200 -0.041 0.000 1.070 11 S CB 0.740 63.916 63.200 -0.039 0.000 1.004 11 S HN 0.359 nan 8.310 nan 0.000 0.493 12 R N 1.501 121.970 120.500 -0.051 0.000 2.583 12 R HA 0.033 4.371 4.340 -0.003 0.000 0.274 12 R C 1.469 177.728 176.300 -0.069 0.000 0.998 12 R CA 0.182 56.250 56.100 -0.054 0.000 1.081 12 R CB 0.073 30.341 30.300 -0.054 0.000 0.940 12 R HN 0.794 nan 8.270 nan 0.000 0.413 13 A N 2.336 125.112 122.820 -0.073 0.000 1.917 13 A HA -0.176 4.143 4.320 -0.003 0.000 0.219 13 A C 0.980 178.525 177.584 -0.065 0.000 1.182 13 A CA 2.028 54.023 52.037 -0.071 0.000 0.633 13 A CB -0.175 18.787 19.000 -0.062 0.000 0.819 13 A HN 0.843 nan 8.150 nan 0.000 0.448 14 S N -5.339 110.312 115.700 -0.081 0.000 2.727 14 S HA 0.531 4.999 4.470 -0.003 0.000 0.278 14 S C 1.154 175.635 174.600 -0.197 0.000 1.186 14 S CA 0.323 58.463 58.200 -0.100 0.000 0.836 14 S CB 0.576 63.731 63.200 -0.075 0.000 1.186 14 S HN 1.083 nan 8.310 nan 0.000 0.499 15 G N 1.492 110.114 108.800 -0.298 0.000 2.719 15 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.219 15 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.219 15 G C -0.791 173.478 174.900 -1.051 0.000 1.234 15 G CA 1.754 46.375 45.100 -0.798 0.000 0.788 15 G HN 0.711 nan 8.290 nan 0.000 0.619 16 P HA 0.226 nan 4.420 nan 0.000 0.261 16 P C 0.171 177.471 177.300 0.001 0.000 1.268 16 P CA 0.176 63.133 63.100 -0.239 0.000 0.833 16 P CB 0.498 32.228 31.700 0.051 0.000 1.231 17 E N 1.340 121.487 120.200 -0.088 0.000 2.248 17 E HA 0.350 4.698 4.350 -0.003 0.000 0.272 17 E C -2.347 174.226 176.600 -0.044 0.000 1.008 17 E CA -2.343 54.022 56.400 -0.057 0.000 0.856 17 E CB 0.806 30.476 29.700 -0.049 0.000 1.120 17 E HN 0.125 nan 8.360 nan 0.000 0.397 18 P HA 0.236 nan 4.420 nan 0.000 0.278 18 P C -2.660 174.655 177.300 0.026 0.000 1.258 18 P CA -1.966 61.164 63.100 0.050 0.000 0.811 18 P CB -0.181 31.582 31.700 0.105 0.000 1.063 19 P HA -0.049 nan 4.420 nan 0.000 0.265 19 P C 0.568 177.756 177.300 -0.187 0.000 1.187 19 P CA 0.543 63.545 63.100 -0.162 0.000 0.766 19 P CB 0.070 31.570 31.700 -0.334 0.000 0.820 20 A N 3.334 126.038 122.820 -0.194 0.000 2.066 20 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 20 A C 1.862 179.324 177.584 -0.203 0.000 1.157 20 A CA 1.342 53.289 52.037 -0.151 0.000 0.670 20 A CB -0.847 18.074 19.000 -0.131 0.000 0.804 20 A HN 0.503 nan 8.150 nan 0.000 0.453 21 E N -0.162 119.792 120.200 -0.409 0.000 2.058 21 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 21 E C 1.480 177.983 176.600 -0.161 0.000 0.997 21 E CA 1.603 57.716 56.400 -0.479 0.000 0.801 21 E CB -0.526 28.467 29.700 -1.178 0.000 0.746 21 E HN 0.762 nan 8.360 nan 0.000 0.450 22 F N 0.673 120.646 119.950 0.037 0.000 2.063 22 F HA -0.320 4.204 4.527 -0.004 0.000 0.298 22 F C 2.466 178.292 175.800 0.044 0.000 1.109 22 F CA 0.603 58.660 58.000 0.095 0.000 1.212 22 F CB -0.458 38.616 39.000 0.123 0.000 0.973 22 F HN 0.095 nan 8.300 nan 0.000 0.480 23 A N -0.016 122.927 122.820 0.206 0.000 1.908 23 A HA -0.246 4.073 4.320 -0.003 0.000 0.218 23 A C 2.020 179.648 177.584 0.073 0.000 1.181 23 A CA 1.896 54.000 52.037 0.112 0.000 0.627 23 A CB -0.553 18.486 19.000 0.064 0.000 0.818 23 A HN 0.196 nan 8.150 nan 0.000 0.445 24 K N -0.110 120.316 120.400 0.043 0.000 2.057 24 K HA 0.047 4.365 4.320 -0.003 0.000 0.206 24 K C 1.775 178.401 176.600 0.043 0.000 1.050 24 K CA 1.127 57.425 56.287 0.018 0.000 0.935 24 K CB -0.573 31.910 32.500 -0.028 0.000 0.715 24 K HN 0.527 nan 8.250 nan 0.000 0.439 25 L N 0.002 121.275 121.223 0.083 0.000 2.056 25 L HA -0.102 4.236 4.340 -0.003 0.000 0.207 25 L C 2.366 179.296 176.870 0.101 0.000 1.078 25 L CA 1.106 56.014 54.840 0.112 0.000 0.749 25 L CB -0.263 41.916 42.059 0.200 0.000 0.901 25 L HN 0.135 nan 8.230 nan 0.000 0.433 26 R N -0.210 120.355 120.500 0.108 0.000 2.152 26 R HA -0.138 4.200 4.340 -0.003 0.000 0.232 26 R C 2.169 178.497 176.300 0.047 0.000 1.117 26 R CA 1.346 57.491 56.100 0.075 0.000 0.981 26 R CB -0.228 30.117 30.300 0.075 0.000 0.870 26 R HN 0.370 nan 8.270 nan 0.000 0.451 27 A N -0.909 121.936 122.820 0.043 0.000 2.044 27 A HA 0.030 4.348 4.320 -0.003 0.000 0.213 27 A C 1.646 179.243 177.584 0.022 0.000 1.169 27 A CA 0.864 52.916 52.037 0.025 0.000 0.724 27 A CB 0.347 19.359 19.000 0.020 0.000 0.840 27 A HN 0.204 nan 8.150 nan 0.000 0.463 28 T N -1.269 113.302 114.554 0.029 0.000 3.019 28 T HA 0.153 4.501 4.350 -0.003 0.000 0.247 28 T C 0.351 175.072 174.700 0.035 0.000 0.992 28 T CA 0.441 62.556 62.100 0.025 0.000 1.036 28 T CB 0.097 68.976 68.868 0.020 0.000 1.063 28 T HN 0.313 nan 8.240 nan 0.000 0.476 29 N N 1.446 120.177 118.700 0.051 0.000 2.716 29 N HA 0.267 5.005 4.740 -0.003 0.000 0.245 29 N C -2.374 173.188 175.510 0.087 0.000 1.495 29 N CA -1.807 51.284 53.050 0.067 0.000 0.759 29 N CB 1.509 40.040 38.487 0.074 0.000 1.261 29 N HN -0.054 nan 8.380 nan 0.000 0.515 30 P HA -0.096 nan 4.420 nan 0.000 0.217 30 P C -0.173 177.173 177.300 0.077 0.000 1.148 30 P CA 0.928 64.066 63.100 0.063 0.000 0.828 30 P CB 0.626 32.343 31.700 0.027 0.000 0.783 31 V N 0.463 120.433 119.914 0.093 0.000 2.357 31 V HA 0.310 4.429 4.120 -0.003 0.000 0.281 31 V C 0.215 176.484 176.094 0.291 0.000 1.015 31 V CA -0.386 61.999 62.300 0.141 0.000 0.827 31 V CB 1.260 33.094 31.823 0.019 0.000 1.018 31 V HN 0.193 nan 8.190 nan 0.000 0.432 32 S N 3.707 119.604 115.700 0.328 0.000 2.740 32 S HA 0.723 5.191 4.470 -0.003 0.000 0.300 32 S C -1.009 173.634 174.600 0.071 0.000 1.147 32 S CA -0.999 57.364 58.200 0.272 0.000 0.871 32 S CB 2.253 65.540 63.200 0.145 0.000 1.173 32 S HN 0.520 nan 8.310 nan 0.000 0.510 33 Q N 0.536 120.205 119.800 -0.218 0.000 2.256 33 Q HA 0.648 4.986 4.340 -0.003 0.000 0.257 33 Q C -0.724 175.148 176.000 -0.213 0.000 0.936 33 Q CA -0.909 54.616 55.803 -0.462 0.000 0.903 33 Q CB 1.903 30.225 28.738 -0.694 0.000 1.263 33 Q HN 0.705 nan 8.270 nan 0.000 0.440 34 V N -0.746 119.038 119.914 -0.216 0.000 2.864 34 V HA 0.623 4.741 4.120 -0.003 0.000 0.314 34 V C -0.830 175.208 176.094 -0.093 0.000 1.073 34 V CA -1.129 61.116 62.300 -0.093 0.000 0.956 34 V CB 1.893 33.630 31.823 -0.144 0.000 1.023 34 V HN 0.671 nan 8.190 nan 0.000 0.435 35 K N 2.709 123.104 120.400 -0.008 0.000 2.183 35 K HA 0.661 4.979 4.320 -0.003 0.000 0.274 35 K C -0.842 175.783 176.600 0.040 0.000 1.009 35 K CA -0.695 55.584 56.287 -0.014 0.000 0.888 35 K CB 1.258 33.755 32.500 -0.006 0.000 1.078 35 K HN 0.818 nan 8.250 nan 0.000 0.459 36 L N 4.610 125.845 121.223 0.021 0.000 2.454 36 L HA 0.254 4.592 4.340 -0.003 0.000 0.256 36 L C 1.552 178.466 176.870 0.073 0.000 1.136 36 L CA -0.760 54.140 54.840 0.101 0.000 0.804 36 L CB 0.212 42.333 42.059 0.104 0.000 1.181 36 L HN 0.808 nan 8.230 nan 0.000 0.469 37 F N 0.667 120.623 119.950 0.010 0.000 2.154 37 F HA -0.247 4.278 4.527 -0.003 0.000 0.301 37 F C 1.633 177.436 175.800 0.005 0.000 1.087 37 F CA 1.315 59.318 58.000 0.005 0.000 1.274 37 F CB -0.873 38.129 39.000 0.003 0.000 1.009 37 F HN 0.627 nan 8.300 nan 0.000 0.485 38 D N -1.080 118.613 120.400 -1.179 0.000 2.340 38 D HA 0.227 4.865 4.640 -0.003 0.000 0.220 38 D C 1.930 178.005 176.300 -0.376 0.000 1.039 38 D CA 0.563 54.036 54.000 -0.879 0.000 0.866 38 D CB -0.166 40.024 40.800 -1.017 0.000 0.913 38 D HN 0.583 nan 8.370 nan 0.000 0.523 39 G N 0.212 108.862 108.800 -0.249 0.000 2.217 39 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.246 39 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.246 39 G C 0.521 175.348 174.900 -0.122 0.000 0.990 39 G CA 0.353 45.369 45.100 -0.140 0.000 0.627 39 G HN 0.804 nan 8.290 nan 0.000 0.522 40 S N 0.134 115.748 115.700 -0.143 0.000 2.589 40 S HA 0.707 5.175 4.470 -0.003 0.000 0.265 40 S C 0.354 174.891 174.600 -0.104 0.000 1.342 40 S CA -0.275 57.860 58.200 -0.108 0.000 1.005 40 S CB 1.511 64.654 63.200 -0.094 0.000 0.909 40 S HN 0.733 nan 8.310 nan 0.000 0.555 41 L N 0.804 121.953 121.223 -0.124 0.000 2.330 41 L HA 0.842 5.181 4.340 -0.003 0.000 0.271 41 L C 0.119 176.860 176.870 -0.215 0.000 1.013 41 L CA -0.867 53.863 54.840 -0.183 0.000 0.816 41 L CB 1.804 43.718 42.059 -0.241 0.000 1.287 41 L HN 0.971 nan 8.230 nan 0.000 0.435 42 A N 0.782 123.433 122.820 -0.281 0.000 2.587 42 A HA 0.654 4.972 4.320 -0.003 0.000 0.293 42 A C -2.258 175.110 177.584 -0.359 0.000 1.087 42 A CA -0.512 51.369 52.037 -0.261 0.000 0.692 42 A CB 0.922 19.817 19.000 -0.174 0.000 1.291 42 A HN 0.652 nan 8.150 nan 0.000 0.407 43 W N 0.746 121.974 121.300 -0.120 0.000 2.322 43 W HA 0.530 5.188 4.660 -0.004 0.000 0.307 43 W C -0.161 176.259 176.519 -0.165 0.000 1.220 43 W CA -0.006 57.273 57.345 -0.109 0.000 1.210 43 W CB 1.488 30.905 29.460 -0.071 0.000 1.223 43 W HN 0.518 nan 8.180 nan 0.000 0.511 44 L N 5.663 126.922 121.223 0.060 0.000 2.265 44 L HA 0.573 4.911 4.340 -0.003 0.000 0.289 44 L C -0.790 176.105 176.870 0.042 0.000 1.033 44 L CA -0.639 54.155 54.840 -0.077 0.000 0.814 44 L CB 0.842 42.789 42.059 -0.187 0.000 1.203 44 L HN 0.151 nan 8.230 nan 0.000 0.423 45 V N 4.747 124.659 119.914 -0.004 0.000 2.394 45 V HA 0.390 4.508 4.120 -0.003 0.000 0.282 45 V C 1.001 177.072 176.094 -0.038 0.000 1.031 45 V CA 0.306 62.609 62.300 0.004 0.000 0.881 45 V CB 1.202 33.024 31.823 -0.003 0.000 0.982 45 V HN 0.938 nan 8.190 nan 0.000 0.451 46 T N 0.679 115.227 114.554 -0.010 0.000 2.971 46 T HA 0.251 4.599 4.350 -0.003 0.000 0.252 46 T C 0.590 175.268 174.700 -0.037 0.000 1.022 46 T CA -0.227 61.848 62.100 -0.042 0.000 0.980 46 T CB 0.308 69.215 68.868 0.066 0.000 1.044 46 T HN 0.363 nan 8.240 nan 0.000 0.501 47 K N 1.819 122.211 120.400 -0.013 0.000 2.143 47 K HA 0.235 4.553 4.320 -0.003 0.000 0.272 47 K C 0.862 177.465 176.600 0.006 0.000 1.001 47 K CA -0.593 55.697 56.287 0.006 0.000 0.915 47 K CB 1.034 33.536 32.500 0.003 0.000 1.047 47 K HN 0.147 nan 8.250 nan 0.000 0.458 48 H N 4.585 123.616 119.070 -0.065 0.000 2.289 48 H HA -0.219 4.335 4.556 -0.003 0.000 0.294 48 H C 1.531 176.790 175.328 -0.115 0.000 1.095 48 H CA 2.748 58.743 56.048 -0.088 0.000 1.256 48 H CB 0.482 30.184 29.762 -0.101 0.000 1.359 48 H HN 0.629 nan 8.280 nan 0.000 0.487 49 K N -0.082 120.379 120.400 0.101 0.000 2.063 49 K HA -0.140 4.178 4.320 -0.003 0.000 0.208 49 K C 1.645 178.242 176.600 -0.005 0.000 1.048 49 K CA 1.924 58.237 56.287 0.043 0.000 0.928 49 K CB -0.057 32.456 32.500 0.021 0.000 0.713 49 K HN 0.180 nan 8.250 nan 0.000 0.442 50 D N 0.994 121.385 120.400 -0.015 0.000 2.183 50 D HA -0.064 4.574 4.640 -0.003 0.000 0.203 50 D C 2.128 178.446 176.300 0.030 0.000 0.969 50 D CA 0.797 54.806 54.000 0.015 0.000 0.842 50 D CB -0.093 40.695 40.800 -0.019 0.000 0.957 50 D HN 0.070 nan 8.370 nan 0.000 0.484 51 V N 0.576 120.447 119.914 -0.072 0.000 2.343 51 V HA -0.248 3.870 4.120 -0.003 0.000 0.247 51 V C 2.612 178.628 176.094 -0.130 0.000 1.051 51 V CA 1.172 63.405 62.300 -0.112 0.000 1.036 51 V CB -0.405 31.303 31.823 -0.191 0.000 0.654 51 V HN 0.288 nan 8.190 nan 0.000 0.451 52 C N -0.695 118.454 119.300 -0.253 0.000 2.425 52 C HA -0.145 4.313 4.460 -0.003 0.000 0.277 52 C C 2.541 177.555 174.990 0.039 0.000 1.280 52 C CA 1.093 59.927 59.018 -0.307 0.000 1.744 52 C CB -1.162 26.240 27.740 -0.565 0.000 1.989 52 C HN 0.676 nan 8.230 nan 0.000 0.491 53 F N 1.426 121.344 119.950 -0.053 0.000 2.102 53 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 53 F C 2.249 178.055 175.800 0.011 0.000 1.105 53 F CA 1.854 59.854 58.000 -0.001 0.000 1.239 53 F CB -0.398 38.584 39.000 -0.030 0.000 0.991 53 F HN 0.003 nan 8.300 nan 0.000 0.474 54 V N 0.734 120.652 119.914 0.005 0.000 2.332 54 V HA -0.337 3.781 4.120 -0.003 0.000 0.248 54 V C 2.698 178.730 176.094 -0.104 0.000 1.055 54 V CA 1.835 64.087 62.300 -0.080 0.000 1.038 54 V CB -1.556 30.273 31.823 0.010 0.000 0.651 54 V HN 0.514 nan 8.190 nan 0.000 0.450 55 A N 0.165 122.974 122.820 -0.018 0.000 2.067 55 A HA -0.150 4.168 4.320 -0.003 0.000 0.219 55 A C 2.280 179.890 177.584 0.042 0.000 1.158 55 A CA 2.167 54.237 52.037 0.055 0.000 0.661 55 A CB -0.498 18.619 19.000 0.196 0.000 0.801 55 A HN 0.663 nan 8.150 nan 0.000 0.452 56 T N -4.597 109.943 114.554 -0.024 0.000 2.975 56 T HA 0.240 4.588 4.350 -0.003 0.000 0.257 56 T C 0.795 175.391 174.700 -0.173 0.000 1.003 56 T CA 0.586 62.654 62.100 -0.054 0.000 0.932 56 T CB -0.361 68.524 68.868 0.027 0.000 1.087 56 T HN 0.217 nan 8.240 nan 0.000 0.512 57 S N 1.607 117.087 115.700 -0.368 0.000 2.515 57 S HA 0.086 4.554 4.470 -0.003 0.000 0.285 57 S C 0.915 175.397 174.600 -0.197 0.000 1.265 57 S CA -0.306 57.634 58.200 -0.432 0.000 1.079 57 S CB 0.545 63.283 63.200 -0.769 0.000 0.877 57 S HN 0.438 nan 8.310 nan 0.000 0.493 58 E N 3.810 123.937 120.200 -0.122 0.000 2.418 58 E HA -0.029 4.319 4.350 -0.003 0.000 0.197 58 E C 1.272 177.850 176.600 -0.038 0.000 1.026 58 E CA 0.882 57.250 56.400 -0.055 0.000 0.862 58 E CB 0.072 29.755 29.700 -0.029 0.000 0.799 58 E HN 0.654 nan 8.360 nan 0.000 0.518 59 K N 0.120 120.489 120.400 -0.052 0.000 2.444 59 K HA 0.144 4.463 4.320 -0.003 0.000 0.193 59 K C -0.052 176.539 176.600 -0.015 0.000 1.024 59 K CA 0.184 56.461 56.287 -0.018 0.000 1.077 59 K CB 0.287 32.789 32.500 0.003 0.000 0.833 59 K HN 0.087 nan 8.250 nan 0.000 0.517 60 L N 0.051 121.252 121.223 -0.037 0.000 2.334 60 L HA 0.360 4.698 4.340 -0.003 0.000 0.273 60 L C -0.146 176.728 176.870 0.006 0.000 1.013 60 L CA -0.838 53.992 54.840 -0.018 0.000 0.816 60 L CB 1.897 43.924 42.059 -0.053 0.000 1.278 60 L HN -0.157 nan 8.230 nan 0.000 0.431 61 S N 0.536 116.261 115.700 0.042 0.000 2.542 61 S HA 0.423 4.891 4.470 -0.003 0.000 0.293 61 S C 0.103 174.774 174.600 0.119 0.000 1.089 61 S CA -0.692 57.547 58.200 0.065 0.000 0.961 61 S CB 1.858 65.101 63.200 0.071 0.000 1.062 61 S HN 0.686 nan 8.310 nan 0.000 0.483 62 K N 1.832 122.277 120.400 0.075 0.000 2.358 62 K HA 0.228 4.546 4.320 -0.003 0.000 0.197 62 K C -0.282 176.290 176.600 -0.047 0.000 1.025 62 K CA 0.053 56.397 56.287 0.096 0.000 1.104 62 K CB 0.571 32.993 32.500 -0.129 0.000 0.855 62 K HN 0.437 nan 8.250 nan 0.000 0.531 63 V N 2.580 122.472 119.914 -0.038 0.000 2.450 63 V HA 0.004 4.122 4.120 -0.003 0.000 0.281 63 V C 1.180 177.097 176.094 -0.294 0.000 1.019 63 V CA 0.429 62.653 62.300 -0.127 0.000 1.062 63 V CB 0.575 32.379 31.823 -0.030 0.000 0.979 63 V HN 0.255 nan 8.190 nan 0.000 0.477 64 R N 2.315 122.508 120.500 -0.512 0.000 2.323 64 R HA -0.034 4.304 4.340 -0.003 0.000 0.198 64 R C 1.741 177.901 176.300 -0.233 0.000 0.988 64 R CA 0.904 56.597 56.100 -0.677 0.000 1.041 64 R CB -0.162 29.705 30.300 -0.723 0.000 0.926 64 R HN 0.914 nan 8.270 nan 0.000 0.476 65 T N -2.268 112.212 114.554 -0.123 0.000 3.107 65 T HA 0.136 4.484 4.350 -0.003 0.000 0.249 65 T C 0.786 175.489 174.700 0.006 0.000 1.096 65 T CA -0.209 61.867 62.100 -0.040 0.000 1.012 65 T CB 0.159 69.010 68.868 -0.029 0.000 0.977 65 T HN 0.005 nan 8.240 nan 0.000 0.527 66 R N 2.061 122.577 120.500 0.026 0.000 2.340 66 R HA 0.323 4.661 4.340 -0.003 0.000 0.300 66 R C 0.128 176.491 176.300 0.105 0.000 1.069 66 R CA -0.401 55.740 56.100 0.069 0.000 0.984 66 R CB 0.718 31.074 30.300 0.094 0.000 1.003 66 R HN 0.421 nan 8.270 nan 0.000 0.459 67 Q N 0.721 120.570 119.800 0.081 0.000 2.330 67 Q HA 0.142 4.480 4.340 -0.003 0.000 0.279 67 Q C 0.737 176.796 176.000 0.099 0.000 1.024 67 Q CA 1.372 57.224 55.803 0.083 0.000 0.900 67 Q CB 0.653 29.424 28.738 0.055 0.000 1.221 67 Q HN 0.867 nan 8.270 nan 0.000 0.396 68 G N 3.145 112.006 108.800 0.103 0.000 2.213 68 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.226 68 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.226 68 G C -0.242 174.714 174.900 0.094 0.000 0.992 68 G CA -0.173 44.975 45.100 0.082 0.000 0.632 68 G HN 0.647 nan 8.290 nan 0.000 0.511 69 F N 4.380 124.349 119.950 0.031 0.000 2.578 69 F HA 0.459 4.985 4.527 -0.003 0.000 0.376 69 F C -1.250 174.576 175.800 0.044 0.000 1.085 69 F CA -1.260 56.760 58.000 0.032 0.000 1.260 69 F CB 0.777 39.793 39.000 0.027 0.000 1.095 69 F HN -0.008 nan 8.300 nan 0.000 0.573 70 P HA 0.025 nan 4.420 nan 0.000 0.263 70 P C -1.050 176.221 177.300 -0.048 0.000 1.601 70 P CA 0.064 63.016 63.100 -0.246 0.000 1.161 70 P CB 0.198 31.712 31.700 -0.309 0.000 1.730 71 E N 2.462 122.784 120.200 0.203 0.000 2.259 71 E HA 0.158 4.507 4.350 -0.003 0.000 0.281 71 E C 1.120 177.881 176.600 0.268 0.000 1.027 71 E CA -0.487 56.081 56.400 0.279 0.000 0.838 71 E CB 1.518 31.419 29.700 0.335 0.000 1.066 71 E HN 0.435 nan 8.360 nan 0.000 0.401 72 L N 1.175 122.464 121.223 0.111 0.000 2.567 72 L HA 0.045 4.384 4.340 -0.003 0.000 0.225 72 L C 0.918 177.593 176.870 -0.326 0.000 1.119 72 L CA 0.178 55.043 54.840 0.043 0.000 0.871 72 L CB -0.012 42.059 42.059 0.020 0.000 1.036 72 L HN 0.370 nan 8.230 nan 0.000 0.459 73 S N -2.416 112.883 115.700 -0.668 0.000 2.596 73 S HA 0.600 5.069 4.470 -0.003 0.000 0.270 73 S C 0.518 174.428 174.600 -1.151 0.000 1.155 73 S CA -0.215 57.295 58.200 -1.150 0.000 0.827 73 S CB 1.843 64.752 63.200 -0.486 0.000 1.130 73 S HN -0.055 nan 8.310 nan 0.000 0.467 74 A N 1.916 124.188 122.820 -0.914 0.000 1.908 74 A HA -0.036 4.283 4.320 -0.003 0.000 0.218 74 A C 2.318 179.854 177.584 -0.080 0.000 1.181 74 A CA 2.511 54.436 52.037 -0.185 0.000 0.627 74 A CB -1.707 17.301 19.000 0.014 0.000 0.818 74 A HN 1.587 nan 8.150 nan 0.000 0.445 75 S N -0.370 115.256 115.700 -0.125 0.000 2.368 75 S HA -0.010 4.458 4.470 -0.003 0.000 0.224 75 S C 2.062 176.641 174.600 -0.036 0.000 1.029 75 S CA 1.221 59.386 58.200 -0.057 0.000 0.988 75 S CB -1.293 61.872 63.200 -0.059 0.000 0.838 75 S HN 0.721 nan 8.310 nan 0.000 0.462 76 G N 1.861 110.621 108.800 -0.067 0.000 2.450 76 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.220 76 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.220 76 G C 1.420 176.347 174.900 0.045 0.000 1.130 76 G CA 0.984 46.078 45.100 -0.009 0.000 0.760 76 G HN 0.583 nan 8.290 nan 0.000 0.557 77 K N -0.539 119.905 120.400 0.074 0.000 2.155 77 K HA -0.054 4.265 4.320 -0.003 0.000 0.203 77 K C 2.575 179.220 176.600 0.074 0.000 1.052 77 K CA 1.044 57.406 56.287 0.126 0.000 0.948 77 K CB -0.011 32.622 32.500 0.222 0.000 0.728 77 K HN 0.167 nan 8.250 nan 0.000 0.448 78 Q N -0.108 119.723 119.800 0.052 0.000 2.123 78 Q HA 0.063 4.401 4.340 -0.003 0.000 0.199 78 Q C 1.736 177.748 176.000 0.019 0.000 0.966 78 Q CA 1.488 57.312 55.803 0.034 0.000 0.845 78 Q CB -0.088 28.667 28.738 0.028 0.000 0.907 78 Q HN 0.391 nan 8.270 nan 0.000 0.439 79 A N 0.053 122.882 122.820 0.015 0.000 2.067 79 A HA 0.038 4.357 4.320 -0.003 0.000 0.219 79 A C 2.065 179.645 177.584 -0.007 0.000 1.158 79 A CA 1.292 53.333 52.037 0.007 0.000 0.661 79 A CB -0.581 18.426 19.000 0.011 0.000 0.801 79 A HN 0.323 nan 8.150 nan 0.000 0.452 80 A N -0.160 122.654 122.820 -0.011 0.000 2.121 80 A HA -0.046 4.272 4.320 -0.003 0.000 0.218 80 A C 1.934 179.495 177.584 -0.037 0.000 1.154 80 A CA 1.351 53.360 52.037 -0.046 0.000 0.679 80 A CB -0.187 18.785 19.000 -0.046 0.000 0.795 80 A HN 0.355 nan 8.150 nan 0.000 0.458 81 K N 0.656 121.048 120.400 -0.013 0.000 2.103 81 K HA 0.149 4.468 4.320 -0.003 0.000 0.204 81 K C 1.306 177.899 176.600 -0.011 0.000 1.052 81 K CA 0.859 57.141 56.287 -0.009 0.000 0.945 81 K CB -1.296 31.205 32.500 0.002 0.000 0.722 81 K HN 0.429 nan 8.250 nan 0.000 0.443 82 A N 2.253 125.067 122.820 -0.010 0.000 2.455 82 A HA -0.026 4.292 4.320 -0.003 0.000 0.244 82 A C 0.294 177.873 177.584 -0.008 0.000 1.099 82 A CA -0.156 51.876 52.037 -0.007 0.000 0.786 82 A CB -0.052 18.945 19.000 -0.005 0.000 1.051 82 A HN 0.223 nan 8.150 nan 0.000 0.508 83 K N 0.820 121.220 120.400 -0.001 0.000 2.412 83 K HA 0.218 4.536 4.320 -0.003 0.000 0.281 83 K C -2.171 174.433 176.600 0.007 0.000 1.027 83 K CA -1.004 55.287 56.287 0.006 0.000 0.989 83 K CB 0.203 32.712 32.500 0.014 0.000 0.935 83 K HN 0.527 nan 8.250 nan 0.000 0.475 84 P HA 0.135 nan 4.420 nan 0.000 0.282 84 P C -0.767 176.553 177.300 0.033 0.000 1.249 84 P CA -0.498 62.605 63.100 0.006 0.000 0.806 84 P CB 1.326 33.023 31.700 -0.004 0.000 0.984 85 T N -1.429 113.131 114.554 0.010 0.000 2.893 85 T HA 0.326 4.674 4.350 -0.003 0.000 0.279 85 T C 1.218 175.951 174.700 0.055 0.000 0.991 85 T CA -0.584 61.526 62.100 0.017 0.000 0.950 85 T CB 0.070 68.879 68.868 -0.098 0.000 1.223 85 T HN 0.361 nan 8.240 nan 0.000 0.585 86 F N -0.449 119.561 119.950 0.100 0.000 2.333 86 F HA 0.049 4.574 4.527 -0.003 0.000 0.300 86 F C 2.085 178.064 175.800 0.299 0.000 1.083 86 F CA 0.425 58.527 58.000 0.170 0.000 1.395 86 F CB -1.255 37.780 39.000 0.058 0.000 1.056 86 F HN 0.286 nan 8.300 nan 0.000 0.529 87 V N 1.260 121.067 119.914 -0.178 0.000 2.594 87 V HA -0.212 3.906 4.120 -0.003 0.000 0.253 87 V C 0.910 177.060 176.094 0.093 0.000 1.069 87 V CA 2.410 64.704 62.300 -0.009 0.000 1.082 87 V CB -0.547 31.154 31.823 -0.203 0.000 0.680 87 V HN 0.408 nan 8.190 nan 0.000 0.469 88 D N -0.263 120.171 120.400 0.056 0.000 2.559 88 D HA 0.299 4.938 4.640 -0.003 0.000 0.234 88 D C 0.216 176.556 176.300 0.066 0.000 1.226 88 D CA 0.112 54.109 54.000 -0.005 0.000 0.830 88 D CB 0.410 41.153 40.800 -0.095 0.000 1.028 88 D HN 0.432 nan 8.370 nan 0.000 0.492 89 M N 0.127 119.865 119.600 0.231 0.000 2.598 89 M HA 0.302 4.780 4.480 -0.003 0.000 0.317 89 M C -0.281 176.174 176.300 0.259 0.000 1.201 89 M CA -0.686 54.755 55.300 0.235 0.000 0.971 89 M CB 1.909 34.689 32.600 0.301 0.000 1.657 89 M HN -0.316 nan 8.290 nan 0.000 0.470 90 D N 0.982 121.490 120.400 0.180 0.000 2.392 90 D HA 0.548 5.186 4.640 -0.003 0.000 0.246 90 D C -2.465 173.926 176.300 0.152 0.000 1.013 90 D CA -1.351 52.739 54.000 0.149 0.000 0.993 90 D CB 1.041 41.896 40.800 0.091 0.000 1.219 90 D HN 0.166 nan 8.370 nan 0.000 0.538 91 P HA 0.183 nan 4.420 nan 0.000 0.272 91 P C -1.920 175.422 177.300 0.070 0.000 1.223 91 P CA -0.894 62.267 63.100 0.102 0.000 0.784 91 P CB 0.222 31.963 31.700 0.068 0.000 0.923 92 P HA 0.069 nan 4.420 nan 0.000 0.251 92 P C 0.757 178.108 177.300 0.085 0.000 1.223 92 P CA 0.613 63.747 63.100 0.057 0.000 0.796 92 P CB 0.359 32.071 31.700 0.020 0.000 1.068 93 E N -0.415 119.843 120.200 0.096 0.000 2.058 93 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 93 E C 2.097 178.806 176.600 0.182 0.000 0.997 93 E CA 1.118 57.597 56.400 0.132 0.000 0.801 93 E CB -1.093 28.679 29.700 0.120 0.000 0.746 93 E HN 0.459 nan 8.360 nan 0.000 0.450 94 H N -0.032 119.091 119.070 0.088 0.000 2.255 94 H HA -0.207 4.347 4.556 -0.003 0.000 0.290 94 H C 1.736 177.049 175.328 -0.024 0.000 1.087 94 H CA 2.013 58.098 56.048 0.063 0.000 1.213 94 H CB -0.009 29.737 29.762 -0.026 0.000 1.349 94 H HN 0.125 nan 8.280 nan 0.000 0.487 95 M N 0.079 119.524 119.600 -0.259 0.000 2.394 95 M HA -0.110 4.369 4.480 -0.003 0.000 0.264 95 M C 2.203 178.384 176.300 -0.198 0.000 1.073 95 M CA 1.238 56.328 55.300 -0.350 0.000 1.111 95 M CB -1.324 31.174 32.600 -0.170 0.000 1.401 95 M HN 0.453 nan 8.290 nan 0.000 0.448 96 H N 0.140 119.127 119.070 -0.137 0.000 2.387 96 H HA -0.158 4.396 4.556 -0.003 0.000 0.299 96 H C 2.130 177.396 175.328 -0.103 0.000 1.090 96 H CA 2.369 58.364 56.048 -0.088 0.000 1.332 96 H CB 0.145 29.887 29.762 -0.032 0.000 1.386 96 H HN 0.517 nan 8.280 nan 0.000 0.516 97 Q N -0.375 119.329 119.800 -0.160 0.000 2.226 97 Q HA -0.036 4.302 4.340 -0.003 0.000 0.199 97 Q C 2.523 178.298 176.000 -0.375 0.000 0.945 97 Q CA 0.378 56.073 55.803 -0.181 0.000 0.861 97 Q CB 0.089 28.876 28.738 0.081 0.000 0.953 97 Q HN 0.408 nan 8.270 nan 0.000 0.490 98 R N 0.425 120.500 120.500 -0.708 0.000 2.105 98 R HA -0.130 4.208 4.340 -0.003 0.000 0.239 98 R C 2.204 178.127 176.300 -0.628 0.000 1.135 98 R CA 1.922 57.283 56.100 -1.231 0.000 0.967 98 R CB -0.260 29.202 30.300 -1.396 0.000 0.861 98 R HN 0.321 nan 8.270 nan 0.000 0.442 99 S N -0.054 115.392 115.700 -0.423 0.000 2.469 99 S HA -0.133 4.335 4.470 -0.003 0.000 0.238 99 S C 1.888 176.371 174.600 -0.195 0.000 0.998 99 S CA 1.132 59.178 58.200 -0.258 0.000 0.957 99 S CB -0.213 62.867 63.200 -0.200 0.000 0.764 99 S HN 0.369 nan 8.310 nan 0.000 0.514 100 M N 1.284 120.754 119.600 -0.217 0.000 2.296 100 M HA 0.016 4.494 4.480 -0.003 0.000 0.265 100 M C 1.720 177.983 176.300 -0.062 0.000 1.064 100 M CA 1.236 56.455 55.300 -0.136 0.000 1.109 100 M CB -0.246 32.278 32.600 -0.127 0.000 1.396 100 M HN 0.481 nan 8.290 nan 0.000 0.430 101 V N -4.906 114.976 119.914 -0.054 0.000 3.432 101 V HA 0.194 4.312 4.120 -0.003 0.000 0.298 101 V C 1.297 177.500 176.094 0.181 0.000 1.464 101 V CA 0.002 62.351 62.300 0.080 0.000 1.046 101 V CB -0.216 31.721 31.823 0.191 0.000 0.887 101 V HN 0.238 nan 8.190 nan 0.000 0.441 102 E N 1.785 122.020 120.200 0.059 0.000 2.150 102 E HA -0.060 4.288 4.350 -0.003 0.000 0.193 102 E C -0.392 176.293 176.600 0.143 0.000 0.985 102 E CA 1.713 58.197 56.400 0.141 0.000 0.814 102 E CB -0.870 28.820 29.700 -0.016 0.000 0.752 102 E HN 0.547 nan 8.360 nan 0.000 0.466 103 P HA -0.183 nan 4.420 nan 0.000 0.217 103 P C 0.931 178.185 177.300 -0.076 0.000 1.151 103 P CA 1.625 64.713 63.100 -0.020 0.000 0.849 103 P CB -0.041 31.635 31.700 -0.041 0.000 0.787 104 T N -2.157 112.284 114.554 -0.188 0.000 3.055 104 T HA 0.010 4.359 4.350 -0.003 0.000 0.265 104 T C 0.749 175.116 174.700 -0.554 0.000 1.111 104 T CA 0.866 62.702 62.100 -0.440 0.000 1.118 104 T CB -0.612 67.844 68.868 -0.687 0.000 0.909 104 T HN 0.113 nan 8.240 nan 0.000 0.501 105 F N 1.519 121.484 119.950 0.025 0.000 2.653 105 F HA 0.222 4.747 4.527 -0.003 0.000 0.304 105 F C 1.508 177.364 175.800 0.092 0.000 1.092 105 F CA -0.753 57.282 58.000 0.059 0.000 1.279 105 F CB -0.394 38.640 39.000 0.057 0.000 1.044 105 F HN -0.006 nan 8.300 nan 0.000 0.564 106 T N -2.015 112.622 114.554 0.139 0.000 2.856 106 T HA 0.095 4.443 4.350 -0.003 0.000 0.306 106 T C -1.624 173.044 174.700 -0.054 0.000 1.062 106 T CA -1.414 60.720 62.100 0.056 0.000 1.083 106 T CB 1.210 70.074 68.868 -0.008 0.000 0.984 106 T HN -0.169 nan 8.240 nan 0.000 0.542 107 P HA -0.113 nan 4.420 nan 0.000 0.216 107 P C 1.485 178.695 177.300 -0.150 0.000 1.153 107 P CA 1.252 64.134 63.100 -0.363 0.000 0.858 107 P CB 0.070 31.494 31.700 -0.461 0.000 0.789 108 E N -0.054 120.081 120.200 -0.109 0.000 2.072 108 E HA -0.148 4.201 4.350 -0.003 0.000 0.191 108 E C 1.960 178.531 176.600 -0.047 0.000 0.985 108 E CA 1.457 57.817 56.400 -0.066 0.000 0.801 108 E CB -1.055 28.611 29.700 -0.056 0.000 0.750 108 E HN 0.063 nan 8.360 nan 0.000 0.452 109 A N 0.150 122.942 122.820 -0.047 0.000 1.902 109 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 109 A C 2.453 180.020 177.584 -0.029 0.000 1.181 109 A CA 1.613 53.621 52.037 -0.047 0.000 0.623 109 A CB -0.697 18.262 19.000 -0.069 0.000 0.818 109 A HN 0.219 nan 8.150 nan 0.000 0.443 110 V N 0.065 119.974 119.914 -0.008 0.000 2.515 110 V HA -0.221 3.898 4.120 -0.003 0.000 0.250 110 V C 2.384 178.494 176.094 0.027 0.000 1.058 110 V CA 2.110 64.428 62.300 0.030 0.000 1.064 110 V CB -0.607 31.263 31.823 0.079 0.000 0.675 110 V HN 0.510 nan 8.190 nan 0.000 0.461 111 K N 0.214 120.615 120.400 0.001 0.000 2.097 111 K HA -0.127 4.191 4.320 -0.003 0.000 0.205 111 K C 1.887 178.495 176.600 0.013 0.000 1.050 111 K CA 1.342 57.631 56.287 0.004 0.000 0.938 111 K CB -0.226 32.265 32.500 -0.016 0.000 0.718 111 K HN 0.397 nan 8.250 nan 0.000 0.442 112 N N 0.866 119.569 118.700 0.004 0.000 2.459 112 N HA -0.048 4.690 4.740 -0.003 0.000 0.181 112 N C 1.419 176.947 175.510 0.030 0.000 1.046 112 N CA 0.674 53.729 53.050 0.008 0.000 0.904 112 N CB 0.119 38.600 38.487 -0.009 0.000 0.964 112 N HN 0.153 nan 8.380 nan 0.000 0.444 113 L N 0.157 121.408 121.223 0.046 0.000 2.567 113 L HA 0.034 4.373 4.340 -0.003 0.000 0.225 113 L C 2.140 179.089 176.870 0.131 0.000 1.119 113 L CA 0.105 55.007 54.840 0.103 0.000 0.871 113 L CB 0.034 42.157 42.059 0.107 0.000 1.036 113 L HN -0.017 nan 8.230 nan 0.000 0.459 114 Q N 1.399 121.246 119.800 0.078 0.000 2.062 114 Q HA -0.198 4.140 4.340 -0.003 0.000 0.209 114 Q C -0.673 175.360 176.000 0.055 0.000 0.996 114 Q CA 2.344 58.183 55.803 0.060 0.000 0.859 114 Q CB -1.296 27.468 28.738 0.042 0.000 0.920 114 Q HN 0.226 nan 8.270 nan 0.000 0.415 115 P HA -0.155 nan 4.420 nan 0.000 0.216 115 P C 0.857 178.201 177.300 0.073 0.000 1.150 115 P CA 1.345 64.479 63.100 0.057 0.000 0.837 115 P CB -0.354 31.381 31.700 0.059 0.000 0.786 116 Y N 0.126 120.437 120.300 0.018 0.000 2.200 116 Y HA -0.135 4.413 4.550 -0.003 0.000 0.290 116 Y C 2.065 177.988 175.900 0.038 0.000 1.137 116 Y CA 1.315 59.431 58.100 0.027 0.000 1.163 116 Y CB -0.760 37.714 38.460 0.023 0.000 0.988 116 Y HN -0.212 nan 8.280 nan 0.000 0.518 117 I N 0.403 120.844 120.570 -0.216 0.000 2.226 117 I HA -0.312 3.856 4.170 -0.003 0.000 0.245 117 I C 2.475 178.469 176.117 -0.205 0.000 1.100 117 I CA 1.697 62.835 61.300 -0.271 0.000 1.374 117 I CB -0.466 37.503 38.000 -0.051 0.000 1.057 117 I HN 0.289 nan 8.210 nan 0.000 0.413 118 Q N 1.284 121.023 119.800 -0.103 0.000 2.050 118 Q HA -0.242 4.097 4.340 -0.003 0.000 0.202 118 Q C 2.285 178.236 176.000 -0.081 0.000 0.980 118 Q CA 1.766 57.531 55.803 -0.064 0.000 0.840 118 Q CB -0.309 28.413 28.738 -0.026 0.000 0.898 118 Q HN 0.267 nan 8.270 nan 0.000 0.424 119 R N -0.952 119.493 120.500 -0.092 0.000 2.083 119 R HA -0.148 4.191 4.340 -0.003 0.000 0.237 119 R C 1.938 178.189 176.300 -0.081 0.000 1.137 119 R CA 1.989 58.051 56.100 -0.064 0.000 0.951 119 R CB -0.498 29.790 30.300 -0.020 0.000 0.851 119 R HN 0.347 nan 8.270 nan 0.000 0.434 120 T N 0.370 114.805 114.554 -0.198 0.000 2.746 120 T HA -0.105 4.243 4.350 -0.003 0.000 0.267 120 T C 1.830 176.500 174.700 -0.050 0.000 1.039 120 T CA 1.484 63.500 62.100 -0.141 0.000 1.142 120 T CB -0.141 68.537 68.868 -0.316 0.000 0.866 120 T HN 0.056 nan 8.240 nan 0.000 0.444 121 V N 1.829 121.705 119.914 -0.063 0.000 2.307 121 V HA -0.142 3.976 4.120 -0.003 0.000 0.245 121 V C 2.381 178.508 176.094 0.054 0.000 1.045 121 V CA 1.656 63.981 62.300 0.041 0.000 1.024 121 V CB -0.539 31.304 31.823 0.032 0.000 0.651 121 V HN 0.396 nan 8.190 nan 0.000 0.449 122 D N 0.192 120.581 120.400 -0.018 0.000 2.104 122 D HA -0.171 4.467 4.640 -0.003 0.000 0.194 122 D C 1.928 178.210 176.300 -0.029 0.000 0.994 122 D CA 1.531 55.500 54.000 -0.052 0.000 0.830 122 D CB -0.386 40.382 40.800 -0.052 0.000 0.959 122 D HN 0.400 nan 8.370 nan 0.000 0.452 123 D N 0.156 120.563 120.400 0.013 0.000 2.117 123 D HA -0.091 4.547 4.640 -0.003 0.000 0.197 123 D C 2.332 178.676 176.300 0.073 0.000 0.987 123 D CA 0.355 54.385 54.000 0.049 0.000 0.829 123 D CB -0.296 40.557 40.800 0.088 0.000 0.961 123 D HN 0.225 nan 8.370 nan 0.000 0.460 124 L N 0.130 121.409 121.223 0.095 0.000 2.141 124 L HA -0.078 4.260 4.340 -0.003 0.000 0.209 124 L C 2.464 179.388 176.870 0.090 0.000 1.094 124 L CA 0.425 55.341 54.840 0.126 0.000 0.763 124 L CB -0.112 42.041 42.059 0.155 0.000 0.908 124 L HN 0.029 nan 8.230 nan 0.000 0.437 125 L N -0.633 120.586 121.223 -0.006 0.000 2.093 125 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 125 L C 2.581 179.385 176.870 -0.109 0.000 1.085 125 L CA 0.875 55.595 54.840 -0.200 0.000 0.755 125 L CB -0.306 41.488 42.059 -0.442 0.000 0.904 125 L HN 0.231 nan 8.230 nan 0.000 0.435 126 E N 0.375 120.530 120.200 -0.075 0.000 2.106 126 E HA -0.230 4.119 4.350 -0.003 0.000 0.192 126 E C 2.126 178.754 176.600 0.047 0.000 0.984 126 E CA 1.382 57.769 56.400 -0.022 0.000 0.806 126 E CB -0.023 29.665 29.700 -0.020 0.000 0.750 126 E HN 0.397 nan 8.360 nan 0.000 0.458 127 Q N -0.587 119.248 119.800 0.058 0.000 2.170 127 Q HA -0.094 4.244 4.340 -0.003 0.000 0.203 127 Q C 2.183 178.234 176.000 0.085 0.000 0.976 127 Q CA 1.579 57.430 55.803 0.081 0.000 0.858 127 Q CB -0.160 28.638 28.738 0.099 0.000 0.907 127 Q HN 0.373 nan 8.270 nan 0.000 0.433 128 M N 0.253 119.896 119.600 0.072 0.000 2.200 128 M HA -0.163 4.315 4.480 -0.003 0.000 0.265 128 M C 2.047 178.402 176.300 0.091 0.000 1.066 128 M CA 1.267 56.591 55.300 0.040 0.000 1.127 128 M CB 0.116 32.672 32.600 -0.073 0.000 1.379 128 M HN -0.021 nan 8.290 nan 0.000 0.420 129 K N 0.004 120.519 120.400 0.191 0.000 1.973 129 K HA -0.194 4.125 4.320 -0.003 0.000 0.210 129 K C 1.848 178.581 176.600 0.223 0.000 1.045 129 K CA 1.824 58.290 56.287 0.298 0.000 0.937 129 K CB -0.196 32.481 32.500 0.295 0.000 0.721 129 K HN 0.404 nan 8.250 nan 0.000 0.438 130 Q N 0.568 120.454 119.800 0.144 0.000 2.096 130 Q HA -0.233 4.106 4.340 -0.003 0.000 0.208 130 Q C 2.154 178.214 176.000 0.101 0.000 0.993 130 Q CA 1.785 57.651 55.803 0.105 0.000 0.862 130 Q CB -0.173 28.613 28.738 0.079 0.000 0.915 130 Q HN 0.278 nan 8.270 nan 0.000 0.416 131 K N 0.418 120.884 120.400 0.110 0.000 2.211 131 K HA -0.125 4.194 4.320 -0.003 0.000 0.204 131 K C 0.798 177.455 176.600 0.095 0.000 1.047 131 K CA 0.779 57.123 56.287 0.094 0.000 0.935 131 K CB -0.356 32.203 32.500 0.098 0.000 0.728 131 K HN 0.321 nan 8.250 nan 0.000 0.452 132 G N -0.273 108.621 108.800 0.157 0.000 2.791 132 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.256 132 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.256 132 G C 0.290 175.143 174.900 -0.078 0.000 1.380 132 G CA -0.057 45.091 45.100 0.080 0.000 0.904 132 G HN 0.616 nan 8.290 nan 0.000 0.563 133 C N -3.207 115.906 119.300 -0.311 0.000 3.543 133 C HA 0.817 5.275 4.460 -0.003 0.000 0.281 133 C C 2.061 176.891 174.990 -0.267 0.000 2.362 133 C CA 0.294 59.093 59.018 -0.365 0.000 1.649 133 C CB -0.217 27.082 27.740 -0.734 0.000 3.429 133 C HN 2.165 nan 8.230 nan 0.000 0.407 134 A N 1.659 124.371 122.820 -0.180 0.000 2.178 134 A HA -0.036 4.282 4.320 -0.003 0.000 0.218 134 A C 1.707 179.232 177.584 -0.099 0.000 1.157 134 A CA 1.746 53.706 52.037 -0.128 0.000 0.689 134 A CB -0.356 18.593 19.000 -0.084 0.000 0.787 134 A HN 0.667 nan 8.150 nan 0.000 0.465 135 N N -1.005 117.640 118.700 -0.092 0.000 2.205 135 N HA 0.333 5.071 4.740 -0.003 0.000 0.201 135 N C 0.586 176.052 175.510 -0.073 0.000 1.128 135 N CA 1.059 54.069 53.050 -0.068 0.000 0.867 135 N CB 1.063 39.521 38.487 -0.048 0.000 0.996 135 N HN 0.549 nan 8.380 nan 0.000 0.503 136 G N 0.443 109.183 108.800 -0.100 0.000 2.356 136 G HA2 0.075 4.033 3.960 -0.003 0.000 0.288 136 G HA3 0.075 4.033 3.960 -0.003 0.000 0.288 136 G C -3.192 171.636 174.900 -0.120 0.000 1.302 136 G CA -0.885 44.158 45.100 -0.095 0.000 0.887 136 G HN -0.132 nan 8.290 nan 0.000 0.521 137 P HA 0.537 nan 4.420 nan 0.000 0.276 137 P C 0.044 177.312 177.300 -0.054 0.000 1.244 137 P CA -0.304 62.741 63.100 -0.091 0.000 0.801 137 P CB 1.590 33.251 31.700 -0.064 0.000 1.006 138 V N -2.251 117.650 119.914 -0.022 0.000 2.815 138 V HA 0.524 4.642 4.120 -0.003 0.000 0.314 138 V C -0.363 175.746 176.094 0.024 0.000 1.064 138 V CA -1.024 61.288 62.300 0.020 0.000 0.952 138 V CB 1.641 33.512 31.823 0.080 0.000 1.020 138 V HN 0.391 nan 8.190 nan 0.000 0.439 139 D N 2.375 122.787 120.400 0.020 0.000 2.365 139 D HA 0.188 4.826 4.640 -0.003 0.000 0.237 139 D C 0.731 177.048 176.300 0.029 0.000 1.190 139 D CA -0.279 53.730 54.000 0.014 0.000 0.867 139 D CB 1.302 42.104 40.800 0.004 0.000 1.050 139 D HN 0.641 nan 8.370 nan 0.000 0.491 140 L N 4.763 126.006 121.223 0.034 0.000 2.129 140 L HA -0.179 4.159 4.340 -0.003 0.000 0.212 140 L C 1.770 178.687 176.870 0.077 0.000 1.087 140 L CA 1.544 56.421 54.840 0.062 0.000 0.757 140 L CB -0.190 41.906 42.059 0.061 0.000 0.896 140 L HN 0.432 nan 8.230 nan 0.000 0.434 141 V N -0.158 119.775 119.914 0.032 0.000 2.229 141 V HA -0.331 3.787 4.120 -0.003 0.000 0.243 141 V C 2.565 178.654 176.094 -0.008 0.000 1.042 141 V CA 2.221 64.523 62.300 0.004 0.000 1.000 141 V CB -0.720 31.095 31.823 -0.013 0.000 0.637 141 V HN 0.568 nan 8.190 nan 0.000 0.446 142 K N -0.062 120.337 120.400 -0.002 0.000 2.063 142 K HA -0.227 4.091 4.320 -0.003 0.000 0.208 142 K C 1.981 178.582 176.600 0.002 0.000 1.048 142 K CA 1.877 58.162 56.287 -0.005 0.000 0.928 142 K CB -0.113 32.389 32.500 0.004 0.000 0.713 142 K HN 0.451 nan 8.250 nan 0.000 0.442 143 E N -1.036 119.183 120.200 0.032 0.000 2.299 143 E HA -0.076 4.272 4.350 -0.003 0.000 0.193 143 E C 1.288 177.958 176.600 0.116 0.000 0.998 143 E CA 0.747 57.181 56.400 0.057 0.000 0.851 143 E CB 0.130 29.867 29.700 0.063 0.000 0.795 143 E HN 0.370 nan 8.360 nan 0.000 0.492 144 F N -0.161 119.728 119.950 -0.102 0.000 2.244 144 F HA 0.371 4.896 4.527 -0.003 0.000 0.272 144 F C 1.965 177.682 175.800 -0.138 0.000 0.882 144 F CA 0.657 58.578 58.000 -0.131 0.000 1.101 144 F CB -0.463 38.464 39.000 -0.123 0.000 1.097 144 F HN -0.108 nan 8.300 nan 0.000 0.762 145 A N 0.794 123.508 122.820 -0.177 0.000 1.933 145 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 145 A C 1.969 179.408 177.584 -0.241 0.000 1.175 145 A CA 1.983 53.867 52.037 -0.254 0.000 0.628 145 A CB -1.050 17.905 19.000 -0.074 0.000 0.814 145 A HN 0.480 nan 8.150 nan 0.000 0.444 146 L N 0.598 121.716 121.223 -0.175 0.000 2.023 146 L HA 0.032 4.370 4.340 -0.003 0.000 0.205 146 L C -0.752 175.988 176.870 -0.217 0.000 1.073 146 L CA 2.272 57.022 54.840 -0.151 0.000 0.745 146 L CB -1.094 40.911 42.059 -0.090 0.000 0.900 146 L HN 0.201 nan 8.230 nan 0.000 0.435 147 P HA -0.089 nan 4.420 nan 0.000 0.223 147 P C 1.965 178.882 177.300 -0.639 0.000 1.151 147 P CA 1.140 63.863 63.100 -0.628 0.000 0.787 147 P CB 0.037 31.206 31.700 -0.886 0.000 0.788 148 V N 2.753 122.360 119.914 -0.511 0.000 2.223 148 V HA -0.139 3.979 4.120 -0.003 0.000 0.244 148 V C 0.065 176.029 176.094 -0.217 0.000 1.045 148 V CA 3.123 65.171 62.300 -0.420 0.000 1.000 148 V CB -2.487 28.974 31.823 -0.602 0.000 0.635 148 V HN 0.195 nan 8.190 nan 0.000 0.445 149 P HA -0.078 nan 4.420 nan 0.000 0.217 149 P C 1.862 179.143 177.300 -0.032 0.000 1.151 149 P CA 1.666 64.719 63.100 -0.077 0.000 0.828 149 P CB -0.085 31.566 31.700 -0.080 0.000 0.788 150 S N -0.501 115.174 115.700 -0.043 0.000 2.353 150 S HA -0.183 4.285 4.470 -0.003 0.000 0.222 150 S C 2.031 176.815 174.600 0.307 0.000 1.035 150 S CA 1.312 59.538 58.200 0.043 0.000 1.025 150 S CB -1.293 61.986 63.200 0.132 0.000 0.902 150 S HN 0.077 nan 8.310 nan 0.000 0.440 151 Y N 1.352 121.719 120.300 0.112 0.000 2.224 151 Y HA 0.027 4.575 4.550 -0.003 0.000 0.289 151 Y C 2.179 178.211 175.900 0.219 0.000 1.146 151 Y CA -0.291 57.919 58.100 0.182 0.000 1.182 151 Y CB -1.009 37.524 38.460 0.122 0.000 0.983 151 Y HN 0.221 nan 8.280 nan 0.000 0.524 152 I N -1.090 119.677 120.570 0.329 0.000 2.202 152 I HA -0.279 3.889 4.170 -0.003 0.000 0.242 152 I C 2.302 178.578 176.117 0.264 0.000 1.091 152 I CA 1.129 62.632 61.300 0.337 0.000 1.368 152 I CB -0.329 37.798 38.000 0.211 0.000 1.058 152 I HN 0.108 nan 8.210 nan 0.000 0.410 153 I N -0.125 120.539 120.570 0.155 0.000 2.286 153 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 153 I C 2.238 178.423 176.117 0.115 0.000 1.104 153 I CA 1.710 63.068 61.300 0.096 0.000 1.397 153 I CB -0.524 37.463 38.000 -0.021 0.000 1.072 153 I HN 0.101 nan 8.210 nan 0.000 0.417 154 Y N 0.876 121.254 120.300 0.130 0.000 2.181 154 Y HA -0.213 4.335 4.550 -0.003 0.000 0.288 154 Y C 2.747 178.703 175.900 0.095 0.000 1.146 154 Y CA 1.944 60.103 58.100 0.099 0.000 1.164 154 Y CB -1.390 37.110 38.460 0.066 0.000 0.982 154 Y HN 0.157 nan 8.280 nan 0.000 0.515 155 T N 0.366 115.089 114.554 0.281 0.000 2.777 155 T HA -0.143 4.205 4.350 -0.003 0.000 0.266 155 T C 2.191 176.934 174.700 0.071 0.000 1.040 155 T CA 1.204 63.403 62.100 0.166 0.000 1.141 155 T CB -0.526 68.461 68.868 0.197 0.000 0.868 155 T HN 0.207 nan 8.240 nan 0.000 0.444 156 L N 0.380 121.646 121.223 0.071 0.000 2.083 156 L HA -0.017 4.321 4.340 -0.003 0.000 0.209 156 L C 2.420 179.310 176.870 0.034 0.000 1.083 156 L CA 1.052 55.890 54.840 -0.004 0.000 0.752 156 L CB -0.514 41.544 42.059 -0.003 0.000 0.899 156 L HN 0.267 nan 8.230 nan 0.000 0.433 157 L N -0.728 120.561 121.223 0.110 0.000 2.093 157 L HA -0.091 4.247 4.340 -0.003 0.000 0.208 157 L C 1.530 178.473 176.870 0.121 0.000 1.085 157 L CA 1.277 56.199 54.840 0.137 0.000 0.755 157 L CB -0.428 41.753 42.059 0.204 0.000 0.904 157 L HN 0.540 nan 8.230 nan 0.000 0.435 158 G N -1.398 107.476 108.800 0.125 0.000 2.234 158 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.153 158 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.153 158 G C -0.021 174.957 174.900 0.129 0.000 1.013 158 G CA -0.350 44.810 45.100 0.100 0.000 0.712 158 G HN -0.009 nan 8.290 nan 0.000 0.491 159 V N 3.280 123.298 119.914 0.173 0.000 2.637 159 V HA 0.398 4.516 4.120 -0.003 0.000 0.296 159 V C -0.991 175.162 176.094 0.099 0.000 1.046 159 V CA -0.806 61.590 62.300 0.161 0.000 1.066 159 V CB 1.138 32.998 31.823 0.062 0.000 0.968 159 V HN 0.293 nan 8.190 nan 0.000 0.483 160 P HA 0.101 nan 4.420 nan 0.000 0.277 160 P C 0.709 178.048 177.300 0.065 0.000 1.240 160 P CA -0.405 62.751 63.100 0.094 0.000 0.798 160 P CB 0.733 32.492 31.700 0.098 0.000 0.979 161 F N 4.005 123.932 119.950 -0.038 0.000 2.063 161 F HA -0.334 4.191 4.527 -0.003 0.000 0.298 161 F C 1.701 177.438 175.800 -0.104 0.000 1.105 161 F CA 2.267 60.221 58.000 -0.077 0.000 1.215 161 F CB -1.162 37.814 39.000 -0.039 0.000 0.972 161 F HN 0.296 nan 8.300 nan 0.000 0.483 162 N N -0.132 118.465 118.700 -0.171 0.000 2.348 162 N HA -0.170 4.569 4.740 -0.003 0.000 0.185 162 N C 0.862 176.208 175.510 -0.274 0.000 1.019 162 N CA 1.309 54.190 53.050 -0.281 0.000 0.880 162 N CB -0.171 38.309 38.487 -0.012 0.000 0.965 162 N HN 0.373 nan 8.380 nan 0.000 0.437 163 D N -0.443 119.822 120.400 -0.224 0.000 2.367 163 D HA 0.085 4.723 4.640 -0.003 0.000 0.207 163 D C 1.752 177.848 176.300 -0.341 0.000 1.034 163 D CA 0.028 53.895 54.000 -0.221 0.000 0.861 163 D CB 0.114 40.818 40.800 -0.160 0.000 0.943 163 D HN 0.225 nan 8.370 nan 0.000 0.515 164 L N 0.828 121.790 121.223 -0.434 0.000 1.990 164 L HA -0.232 4.106 4.340 -0.003 0.000 0.213 164 L C 2.467 179.150 176.870 -0.311 0.000 1.072 164 L CA 1.576 56.116 54.840 -0.500 0.000 0.755 164 L CB -0.424 41.145 42.059 -0.817 0.000 0.889 164 L HN 0.063 nan 8.230 nan 0.000 0.432 165 E N -0.540 119.506 120.200 -0.257 0.000 2.058 165 E HA -0.305 4.043 4.350 -0.003 0.000 0.194 165 E C 2.211 178.811 176.600 0.001 0.000 0.997 165 E CA 1.681 58.065 56.400 -0.027 0.000 0.801 165 E CB -0.252 29.431 29.700 -0.030 0.000 0.746 165 E HN 0.447 nan 8.360 nan 0.000 0.450 166 Y N 0.866 121.075 120.300 -0.152 0.000 2.163 166 Y HA -0.119 4.430 4.550 -0.003 0.000 0.288 166 Y C 1.887 177.699 175.900 -0.147 0.000 1.136 166 Y CA 1.552 59.575 58.100 -0.129 0.000 1.147 166 Y CB -0.179 38.193 38.460 -0.147 0.000 0.987 166 Y HN 0.037 nan 8.280 nan 0.000 0.509 167 L N -0.898 120.134 121.223 -0.318 0.000 2.141 167 L HA -0.212 4.126 4.340 -0.003 0.000 0.209 167 L C 2.247 179.039 176.870 -0.130 0.000 1.094 167 L CA 1.688 56.253 54.840 -0.459 0.000 0.763 167 L CB -0.833 40.643 42.059 -0.972 0.000 0.908 167 L HN 0.222 nan 8.230 nan 0.000 0.437 168 T N -1.058 113.506 114.554 0.018 0.000 2.777 168 T HA -0.242 4.106 4.350 -0.003 0.000 0.266 168 T C 1.845 176.574 174.700 0.048 0.000 1.040 168 T CA 1.362 63.592 62.100 0.218 0.000 1.141 168 T CB -0.080 68.967 68.868 0.299 0.000 0.868 168 T HN 0.394 nan 8.240 nan 0.000 0.444 169 Q N 0.289 120.054 119.800 -0.058 0.000 2.079 169 Q HA -0.161 4.177 4.340 -0.003 0.000 0.200 169 Q C 2.238 178.153 176.000 -0.142 0.000 0.974 169 Q CA 1.069 56.816 55.803 -0.095 0.000 0.840 169 Q CB -0.042 28.629 28.738 -0.112 0.000 0.898 169 Q HN 0.346 nan 8.270 nan 0.000 0.430 170 Q N 0.734 120.373 119.800 -0.267 0.000 2.084 170 Q HA -0.151 4.187 4.340 -0.003 0.000 0.202 170 Q C 1.741 177.700 176.000 -0.069 0.000 0.978 170 Q CA 1.746 57.413 55.803 -0.227 0.000 0.844 170 Q CB -0.597 27.923 28.738 -0.363 0.000 0.898 170 Q HN 0.446 nan 8.270 nan 0.000 0.426 171 N N 0.495 119.192 118.700 -0.005 0.000 2.223 171 N HA -0.109 4.629 4.740 -0.003 0.000 0.185 171 N C 1.470 176.975 175.510 -0.008 0.000 1.016 171 N CA 1.334 54.403 53.050 0.031 0.000 0.863 171 N CB -0.090 38.436 38.487 0.066 0.000 0.983 171 N HN 0.221 nan 8.380 nan 0.000 0.429 172 A N 0.397 123.207 122.820 -0.017 0.000 1.898 172 A HA 0.002 4.321 4.320 -0.003 0.000 0.216 172 A C 2.192 179.762 177.584 -0.023 0.000 1.181 172 A CA 0.912 52.934 52.037 -0.024 0.000 0.620 172 A CB -0.673 18.312 19.000 -0.025 0.000 0.819 172 A HN 0.378 nan 8.150 nan 0.000 0.442 173 I N -0.869 119.685 120.570 -0.026 0.000 2.454 173 I HA -0.258 3.910 4.170 -0.003 0.000 0.254 173 I C 2.673 178.786 176.117 -0.007 0.000 1.156 173 I CA 0.972 62.260 61.300 -0.019 0.000 1.433 173 I CB -0.310 37.674 38.000 -0.026 0.000 1.082 173 I HN 0.312 nan 8.210 nan 0.000 0.432 174 R N 0.419 120.919 120.500 0.000 0.000 2.083 174 R HA -0.180 4.158 4.340 -0.003 0.000 0.237 174 R C 2.259 178.560 176.300 0.002 0.000 1.137 174 R CA 2.265 58.374 56.100 0.015 0.000 0.951 174 R CB -0.362 29.955 30.300 0.028 0.000 0.851 174 R HN 0.490 nan 8.270 nan 0.000 0.434 175 T N -2.257 112.290 114.554 -0.012 0.000 3.022 175 T HA 0.118 4.466 4.350 -0.003 0.000 0.250 175 T C 0.559 175.249 174.700 -0.016 0.000 1.060 175 T CA -0.479 61.611 62.100 -0.018 0.000 1.013 175 T CB -0.021 68.830 68.868 -0.029 0.000 0.982 175 T HN -0.046 nan 8.240 nan 0.000 0.508 176 N N 2.324 121.016 118.700 -0.015 0.000 2.294 176 N HA 0.140 4.878 4.740 -0.003 0.000 0.263 176 N C 1.509 177.013 175.510 -0.010 0.000 1.281 176 N CA 0.583 53.625 53.050 -0.013 0.000 0.846 176 N CB 0.847 39.326 38.487 -0.012 0.000 1.061 176 N HN 0.456 nan 8.380 nan 0.000 0.478 177 G N 1.223 110.018 108.800 -0.009 0.000 2.432 177 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.219 177 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.219 177 G C 1.392 176.288 174.900 -0.006 0.000 1.135 177 G CA 1.018 46.114 45.100 -0.008 0.000 0.767 177 G HN 0.605 nan 8.290 nan 0.000 0.550 178 S N 0.577 116.273 115.700 -0.005 0.000 2.402 178 S HA 0.028 4.496 4.470 -0.003 0.000 0.229 178 S C 1.411 176.010 174.600 -0.003 0.000 1.021 178 S CA 0.544 58.742 58.200 -0.004 0.000 0.974 178 S CB -0.267 62.931 63.200 -0.004 0.000 0.800 178 S HN 0.181 nan 8.310 nan 0.000 0.484 179 S N 2.971 118.669 115.700 -0.003 0.000 2.558 179 S HA 0.295 4.763 4.470 -0.003 0.000 0.288 179 S C 0.747 175.347 174.600 -0.000 0.000 1.318 179 S CA -0.010 58.189 58.200 -0.001 0.000 1.056 179 S CB 0.473 63.672 63.200 -0.002 0.000 0.853 179 S HN 0.725 nan 8.310 nan 0.000 0.505 180 T N -0.092 114.463 114.554 0.002 0.000 2.816 180 T HA 0.551 4.899 4.350 -0.003 0.000 0.282 180 T C 1.496 176.198 174.700 0.003 0.000 0.993 180 T CA -0.446 61.655 62.100 0.003 0.000 0.994 180 T CB 0.749 69.620 68.868 0.004 0.000 1.025 180 T HN 0.545 nan 8.240 nan 0.000 0.529 181 A N 1.046 123.868 122.820 0.003 0.000 1.883 181 A HA -0.115 4.204 4.320 -0.003 0.000 0.217 181 A C 2.598 180.187 177.584 0.008 0.000 1.186 181 A CA 1.643 53.682 52.037 0.004 0.000 0.624 181 A CB -0.874 18.128 19.000 0.003 0.000 0.822 181 A HN 0.915 nan 8.150 nan 0.000 0.444 182 R N -0.545 119.961 120.500 0.009 0.000 2.091 182 R HA -0.162 4.176 4.340 -0.003 0.000 0.238 182 R C 2.208 178.516 176.300 0.014 0.000 1.136 182 R CA 1.770 57.877 56.100 0.011 0.000 0.959 182 R CB -0.346 29.960 30.300 0.011 0.000 0.856 182 R HN 0.714 nan 8.270 nan 0.000 0.437 183 E N 0.116 120.323 120.200 0.012 0.000 2.077 183 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 183 E C 2.012 178.621 176.600 0.015 0.000 0.989 183 E CA 1.176 57.584 56.400 0.013 0.000 0.800 183 E CB -0.094 29.612 29.700 0.009 0.000 0.746 183 E HN 0.368 nan 8.360 nan 0.000 0.452 184 A N 1.110 123.938 122.820 0.014 0.000 1.898 184 A HA -0.181 4.138 4.320 -0.003 0.000 0.216 184 A C 2.326 179.928 177.584 0.030 0.000 1.181 184 A CA 1.792 53.841 52.037 0.019 0.000 0.620 184 A CB -0.433 18.576 19.000 0.014 0.000 0.819 184 A HN 0.235 nan 8.150 nan 0.000 0.442 185 S N 0.650 116.365 115.700 0.025 0.000 2.368 185 S HA 0.038 4.506 4.470 -0.003 0.000 0.224 185 S C 2.205 176.821 174.600 0.027 0.000 1.029 185 S CA 1.054 59.269 58.200 0.026 0.000 0.988 185 S CB -0.608 62.602 63.200 0.017 0.000 0.838 185 S HN 0.794 nan 8.310 nan 0.000 0.462 186 A N 2.034 124.870 122.820 0.025 0.000 1.902 186 A HA 0.211 4.529 4.320 -0.003 0.000 0.217 186 A C 2.428 180.035 177.584 0.038 0.000 1.181 186 A CA 1.625 53.680 52.037 0.029 0.000 0.623 186 A CB -1.224 17.794 19.000 0.029 0.000 0.818 186 A HN 0.587 nan 8.150 nan 0.000 0.443 187 A N 0.069 122.910 122.820 0.036 0.000 1.930 187 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 187 A C 1.948 179.574 177.584 0.070 0.000 1.175 187 A CA 1.998 54.057 52.037 0.035 0.000 0.627 187 A CB -0.763 18.246 19.000 0.016 0.000 0.815 187 A HN 0.648 nan 8.150 nan 0.000 0.443 188 N N -1.035 117.715 118.700 0.083 0.000 2.084 188 N HA -0.217 4.521 4.740 -0.003 0.000 0.190 188 N C 1.942 177.476 175.510 0.040 0.000 1.030 188 N CA 1.701 54.828 53.050 0.129 0.000 0.849 188 N CB -0.193 38.366 38.487 0.120 0.000 1.012 188 N HN 0.375 nan 8.380 nan 0.000 0.423 189 Q N 0.959 120.766 119.800 0.011 0.000 2.124 189 Q HA -0.127 4.211 4.340 -0.003 0.000 0.202 189 Q C 1.754 177.764 176.000 0.018 0.000 0.977 189 Q CA 1.555 57.347 55.803 -0.019 0.000 0.850 189 Q CB -0.349 28.387 28.738 -0.003 0.000 0.901 189 Q HN 0.494 nan 8.270 nan 0.000 0.429 190 E N -0.655 119.582 120.200 0.061 0.000 2.058 190 E HA -0.160 4.188 4.350 -0.003 0.000 0.194 190 E C 1.860 178.549 176.600 0.148 0.000 0.997 190 E CA 1.364 57.829 56.400 0.108 0.000 0.801 190 E CB -0.208 29.562 29.700 0.116 0.000 0.746 190 E HN 0.420 nan 8.360 nan 0.000 0.450 191 L N 0.201 121.516 121.223 0.153 0.000 2.083 191 L HA -0.193 4.145 4.340 -0.003 0.000 0.209 191 L C 2.501 179.498 176.870 0.212 0.000 1.083 191 L CA 0.837 55.821 54.840 0.240 0.000 0.752 191 L CB -0.369 41.918 42.059 0.379 0.000 0.899 191 L HN 0.252 nan 8.230 nan 0.000 0.433 192 L N -0.636 120.596 121.223 0.015 0.000 2.056 192 L HA -0.202 4.136 4.340 -0.003 0.000 0.207 192 L C 2.216 179.089 176.870 0.007 0.000 1.078 192 L CA 0.990 55.763 54.840 -0.112 0.000 0.749 192 L CB -0.527 41.348 42.059 -0.307 0.000 0.901 192 L HN 0.238 nan 8.230 nan 0.000 0.433 193 D N -0.913 119.511 120.400 0.040 0.000 2.117 193 D HA -0.239 4.399 4.640 -0.003 0.000 0.197 193 D C 1.890 178.240 176.300 0.083 0.000 0.987 193 D CA 1.266 55.296 54.000 0.051 0.000 0.829 193 D CB -0.164 40.673 40.800 0.062 0.000 0.961 193 D HN 0.291 nan 8.370 nan 0.000 0.460 194 Y N 1.068 121.393 120.300 0.042 0.000 2.200 194 Y HA -0.092 4.456 4.550 -0.003 0.000 0.290 194 Y C 2.172 178.104 175.900 0.055 0.000 1.137 194 Y CA 1.187 59.317 58.100 0.051 0.000 1.163 194 Y CB -0.233 38.269 38.460 0.071 0.000 0.988 194 Y HN -0.086 nan 8.280 nan 0.000 0.518 195 L N -0.517 120.843 121.223 0.229 0.000 2.083 195 L HA -0.228 4.110 4.340 -0.003 0.000 0.209 195 L C 2.744 179.633 176.870 0.031 0.000 1.083 195 L CA 1.077 56.015 54.840 0.164 0.000 0.752 195 L CB -0.931 41.258 42.059 0.217 0.000 0.899 195 L HN 0.351 nan 8.230 nan 0.000 0.433 196 A N 0.337 123.161 122.820 0.007 0.000 1.908 196 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 196 A C 2.180 179.730 177.584 -0.057 0.000 1.181 196 A CA 1.598 53.623 52.037 -0.020 0.000 0.627 196 A CB -0.609 18.379 19.000 -0.021 0.000 0.818 196 A HN 0.362 nan 8.150 nan 0.000 0.445 197 I N -0.706 119.795 120.570 -0.115 0.000 2.252 197 I HA -0.222 3.946 4.170 -0.003 0.000 0.245 197 I C 2.467 178.483 176.117 -0.169 0.000 1.102 197 I CA 0.909 62.114 61.300 -0.160 0.000 1.385 197 I CB -0.227 37.623 38.000 -0.250 0.000 1.064 197 I HN 0.317 nan 8.210 nan 0.000 0.414 198 L N 0.075 121.169 121.223 -0.215 0.000 2.012 198 L HA -0.234 4.105 4.340 -0.003 0.000 0.210 198 L C 2.603 179.441 176.870 -0.053 0.000 1.073 198 L CA 1.330 56.086 54.840 -0.139 0.000 0.748 198 L CB -0.244 41.768 42.059 -0.079 0.000 0.891 198 L HN 0.081 nan 8.230 nan 0.000 0.431 199 V N -0.318 119.580 119.914 -0.027 0.000 2.332 199 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 199 V C 2.514 178.598 176.094 -0.016 0.000 1.055 199 V CA 1.668 63.966 62.300 -0.004 0.000 1.038 199 V CB -0.485 31.344 31.823 0.010 0.000 0.651 199 V HN 0.462 nan 8.190 nan 0.000 0.450 200 E N -0.015 120.167 120.200 -0.031 0.000 2.058 200 E HA -0.263 4.085 4.350 -0.003 0.000 0.194 200 E C 2.270 178.852 176.600 -0.031 0.000 0.997 200 E CA 1.543 57.925 56.400 -0.030 0.000 0.801 200 E CB -0.346 29.331 29.700 -0.039 0.000 0.746 200 E HN 0.710 nan 8.360 nan 0.000 0.450 201 Q N 0.137 119.911 119.800 -0.043 0.000 2.084 201 Q HA -0.095 4.243 4.340 -0.003 0.000 0.202 201 Q C 2.156 178.142 176.000 -0.023 0.000 0.978 201 Q CA 0.855 56.636 55.803 -0.037 0.000 0.844 201 Q CB -0.095 28.612 28.738 -0.052 0.000 0.898 201 Q HN 0.047 nan 8.270 nan 0.000 0.426 202 R N 0.564 121.053 120.500 -0.017 0.000 2.189 202 R HA 0.009 4.348 4.340 -0.003 0.000 0.218 202 R C 2.055 178.352 176.300 -0.005 0.000 1.074 202 R CA 0.630 56.726 56.100 -0.007 0.000 0.991 202 R CB -0.453 29.848 30.300 0.003 0.000 0.883 202 R HN 0.325 nan 8.270 nan 0.000 0.457 203 L N -0.066 121.153 121.223 -0.007 0.000 2.217 203 L HA -0.085 4.253 4.340 -0.003 0.000 0.211 203 L C 2.094 178.960 176.870 -0.007 0.000 1.107 203 L CA 0.574 55.411 54.840 -0.005 0.000 0.783 203 L CB -0.052 42.004 42.059 -0.005 0.000 0.919 203 L HN -0.082 nan 8.230 nan 0.000 0.442 204 V N -0.136 119.772 119.914 -0.010 0.000 2.302 204 V HA -0.132 3.986 4.120 -0.003 0.000 0.243 204 V C 0.633 176.722 176.094 -0.009 0.000 1.036 204 V CA 1.237 63.531 62.300 -0.010 0.000 1.020 204 V CB -0.228 31.587 31.823 -0.013 0.000 0.657 204 V HN 0.506 nan 8.190 nan 0.000 0.453 205 E N 1.317 121.512 120.200 -0.009 0.000 2.460 205 E HA 0.343 4.691 4.350 -0.003 0.000 0.249 205 E C -2.996 173.599 176.600 -0.007 0.000 0.962 205 E CA -2.016 54.379 56.400 -0.008 0.000 0.787 205 E CB 1.503 31.198 29.700 -0.008 0.000 1.341 205 E HN 0.262 nan 8.360 nan 0.000 0.407 206 P HA 0.062 nan 4.420 nan 0.000 0.269 206 P C -0.514 176.781 177.300 -0.007 0.000 1.209 206 P CA -0.146 62.951 63.100 -0.005 0.000 0.776 206 P CB 1.084 32.780 31.700 -0.006 0.000 0.876 207 K N 0.772 121.168 120.400 -0.006 0.000 2.279 207 K HA 0.309 4.627 4.320 -0.003 0.000 0.238 207 K C -0.283 176.308 176.600 -0.015 0.000 1.084 207 K CA -0.742 55.540 56.287 -0.009 0.000 0.885 207 K CB 0.588 33.086 32.500 -0.004 0.000 1.319 207 K HN 0.351 nan 8.250 nan 0.000 0.494 208 D N 2.510 122.896 120.400 -0.023 0.000 2.558 208 D HA 0.115 4.753 4.640 -0.003 0.000 0.221 208 D C -1.123 175.152 176.300 -0.041 0.000 1.143 208 D CA 0.206 54.185 54.000 -0.035 0.000 1.010 208 D CB -0.316 40.457 40.800 -0.045 0.000 1.068 208 D HN 0.425 nan 8.370 nan 0.000 0.511 209 D N -0.700 119.683 120.400 -0.028 0.000 2.643 209 D HA 0.170 4.809 4.640 -0.003 0.000 0.283 209 D C 1.235 177.528 176.300 -0.011 0.000 1.242 209 D CA -0.683 53.303 54.000 -0.023 0.000 0.863 209 D CB 0.462 41.264 40.800 0.004 0.000 1.382 209 D HN -0.029 nan 8.370 nan 0.000 0.444 210 I N -0.098 120.473 120.570 0.003 0.000 2.179 210 I HA -0.156 4.012 4.170 -0.003 0.000 0.242 210 I C 2.149 178.294 176.117 0.047 0.000 1.088 210 I CA 0.902 62.217 61.300 0.024 0.000 1.357 210 I CB -0.293 37.742 38.000 0.059 0.000 1.051 210 I HN 0.395 nan 8.210 nan 0.000 0.409 211 I N 0.162 120.770 120.570 0.063 0.000 2.208 211 I HA -0.319 3.849 4.170 -0.003 0.000 0.245 211 I C 2.637 178.776 176.117 0.038 0.000 1.097 211 I CA 1.385 62.723 61.300 0.064 0.000 1.363 211 I CB -0.228 37.818 38.000 0.076 0.000 1.051 211 I HN 0.157 nan 8.210 nan 0.000 0.413 212 S N 0.368 116.083 115.700 0.025 0.000 2.370 212 S HA -0.200 4.268 4.470 -0.003 0.000 0.226 212 S C 1.914 176.518 174.600 0.006 0.000 1.033 212 S CA 1.302 59.509 58.200 0.011 0.000 1.011 212 S CB -0.184 63.018 63.200 0.003 0.000 0.852 212 S HN 0.388 nan 8.310 nan 0.000 0.457 213 K N 0.801 121.203 120.400 0.004 0.000 2.097 213 K HA 0.041 4.359 4.320 -0.003 0.000 0.205 213 K C 1.992 178.594 176.600 0.003 0.000 1.050 213 K CA 0.812 57.098 56.287 -0.002 0.000 0.938 213 K CB -0.298 32.196 32.500 -0.010 0.000 0.718 213 K HN 0.305 nan 8.250 nan 0.000 0.442 214 L N 0.471 121.705 121.223 0.017 0.000 2.056 214 L HA -0.230 4.108 4.340 -0.003 0.000 0.207 214 L C 2.612 179.492 176.870 0.016 0.000 1.078 214 L CA 0.955 55.808 54.840 0.022 0.000 0.749 214 L CB -0.493 41.592 42.059 0.044 0.000 0.901 214 L HN 0.303 nan 8.230 nan 0.000 0.433 215 C N -0.735 118.575 119.300 0.017 0.000 2.432 215 C HA -0.170 4.289 4.460 -0.003 0.000 0.277 215 C C 2.937 177.931 174.990 0.006 0.000 1.249 215 C CA 1.471 60.497 59.018 0.012 0.000 1.725 215 C CB -0.888 26.858 27.740 0.011 0.000 2.028 215 C HN 0.520 nan 8.230 nan 0.000 0.477 216 T N 0.582 115.137 114.554 0.002 0.000 2.812 216 T HA -0.118 4.231 4.350 -0.003 0.000 0.264 216 T C 1.582 176.280 174.700 -0.003 0.000 1.042 216 T CA 1.429 63.528 62.100 -0.002 0.000 1.140 216 T CB -0.244 68.621 68.868 -0.005 0.000 0.870 216 T HN 0.670 nan 8.240 nan 0.000 0.445 217 E N 0.174 120.370 120.200 -0.006 0.000 2.250 217 E HA 0.038 4.386 4.350 -0.003 0.000 0.192 217 E C 2.219 178.812 176.600 -0.011 0.000 0.986 217 E CA 0.493 56.886 56.400 -0.011 0.000 0.849 217 E CB 0.210 29.898 29.700 -0.019 0.000 0.797 217 E HN 0.312 nan 8.360 nan 0.000 0.482 218 Q N -0.333 119.464 119.800 -0.006 0.000 2.580 218 Q HA 0.095 4.433 4.340 -0.003 0.000 0.239 218 Q C 2.408 178.415 176.000 0.011 0.000 0.873 218 Q CA 0.445 56.247 55.803 -0.002 0.000 0.951 218 Q CB 0.041 28.774 28.738 -0.009 0.000 1.172 218 Q HN 0.112 nan 8.270 nan 0.000 0.616 219 V N 2.248 122.169 119.914 0.013 0.000 2.244 219 V HA -0.211 3.907 4.120 -0.003 0.000 0.244 219 V C 2.329 178.430 176.094 0.012 0.000 1.042 219 V CA 1.861 64.170 62.300 0.016 0.000 1.006 219 V CB -0.506 31.326 31.823 0.016 0.000 0.641 219 V HN 0.268 nan 8.190 nan 0.000 0.446 220 K N 0.051 120.456 120.400 0.008 0.000 2.020 220 K HA -0.171 4.147 4.320 -0.003 0.000 0.212 220 K C 0.110 176.715 176.600 0.008 0.000 1.050 220 K CA 2.101 58.391 56.287 0.006 0.000 0.929 220 K CB -1.376 31.125 32.500 0.003 0.000 0.714 220 K HN 0.448 nan 8.250 nan 0.000 0.443 221 P HA -0.027 nan 4.420 nan 0.000 0.231 221 P C 0.299 177.608 177.300 0.016 0.000 1.158 221 P CA 1.248 64.354 63.100 0.011 0.000 0.763 221 P CB 0.170 31.876 31.700 0.010 0.000 0.805 222 G N -0.705 108.105 108.800 0.018 0.000 2.132 222 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.234 222 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.234 222 G C 1.001 175.921 174.900 0.033 0.000 0.989 222 G CA 0.191 45.304 45.100 0.022 0.000 0.676 222 G HN 0.221 nan 8.290 nan 0.000 0.522 223 N N 0.040 118.763 118.700 0.038 0.000 2.270 223 N HA 0.104 4.842 4.740 -0.003 0.000 0.181 223 N C 1.355 176.906 175.510 0.070 0.000 1.016 223 N CA 1.691 54.779 53.050 0.063 0.000 0.870 223 N CB 0.076 38.595 38.487 0.052 0.000 0.979 223 N HN 1.005 nan 8.380 nan 0.000 0.431 224 I N -2.631 117.968 120.570 0.048 0.000 3.102 224 I HA 0.431 4.599 4.170 -0.003 0.000 0.310 224 I C -1.492 174.647 176.117 0.037 0.000 1.246 224 I CA -1.119 60.211 61.300 0.049 0.000 0.979 224 I CB 2.352 40.382 38.000 0.050 0.000 1.267 224 I HN -0.241 nan 8.210 nan 0.000 0.451 225 D N 1.999 122.420 120.400 0.035 0.000 2.494 225 D HA 0.376 5.014 4.640 -0.003 0.000 0.259 225 D C 0.440 176.756 176.300 0.026 0.000 1.109 225 D CA -0.672 53.344 54.000 0.026 0.000 1.040 225 D CB 1.144 41.957 40.800 0.022 0.000 1.175 225 D HN 0.622 nan 8.370 nan 0.000 0.584 226 K N -0.406 120.005 120.400 0.019 0.000 2.044 226 K HA -0.166 4.152 4.320 -0.003 0.000 0.210 226 K C 2.076 178.688 176.600 0.021 0.000 1.049 226 K CA 2.085 58.383 56.287 0.018 0.000 0.927 226 K CB -0.379 32.126 32.500 0.008 0.000 0.713 226 K HN 0.556 nan 8.250 nan 0.000 0.443 227 S N 1.573 117.283 115.700 0.016 0.000 2.383 227 S HA -0.183 4.285 4.470 -0.003 0.000 0.229 227 S C 1.506 176.123 174.600 0.029 0.000 1.030 227 S CA 1.505 59.713 58.200 0.014 0.000 1.002 227 S CB -0.394 62.810 63.200 0.006 0.000 0.829 227 S HN 0.198 nan 8.310 nan 0.000 0.467 228 D N 2.595 123.018 120.400 0.038 0.000 2.097 228 D HA -0.009 4.629 4.640 -0.003 0.000 0.195 228 D C 2.329 178.670 176.300 0.069 0.000 0.989 228 D CA 1.503 55.536 54.000 0.055 0.000 0.827 228 D CB -0.756 40.078 40.800 0.057 0.000 0.966 228 D HN 0.520 nan 8.370 nan 0.000 0.456 229 A N 0.787 123.643 122.820 0.061 0.000 1.908 229 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 229 A C 2.576 180.213 177.584 0.089 0.000 1.181 229 A CA 1.390 53.469 52.037 0.071 0.000 0.627 229 A CB -0.824 18.208 19.000 0.053 0.000 0.818 229 A HN 0.158 nan 8.150 nan 0.000 0.445 230 V N -0.064 119.894 119.914 0.074 0.000 2.407 230 V HA -0.241 3.877 4.120 -0.003 0.000 0.248 230 V C 2.725 178.894 176.094 0.124 0.000 1.055 230 V CA 2.025 64.377 62.300 0.086 0.000 1.049 230 V CB -0.647 31.199 31.823 0.039 0.000 0.662 230 V HN 0.550 nan 8.190 nan 0.000 0.455 231 Q N -0.623 119.237 119.800 0.101 0.000 2.123 231 Q HA -0.013 4.325 4.340 -0.003 0.000 0.199 231 Q C 2.216 178.315 176.000 0.165 0.000 0.966 231 Q CA 1.483 57.367 55.803 0.134 0.000 0.845 231 Q CB -0.218 28.567 28.738 0.079 0.000 0.907 231 Q HN 0.596 nan 8.270 nan 0.000 0.439 232 I N 0.503 121.158 120.570 0.141 0.000 2.252 232 I HA -0.222 3.946 4.170 -0.003 0.000 0.245 232 I C 2.288 178.504 176.117 0.167 0.000 1.102 232 I CA 0.970 62.363 61.300 0.154 0.000 1.385 232 I CB -0.355 37.756 38.000 0.185 0.000 1.064 232 I HN 0.039 nan 8.210 nan 0.000 0.414 233 A N 0.483 123.411 122.820 0.180 0.000 1.930 233 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 233 A C 2.264 179.971 177.584 0.205 0.000 1.175 233 A CA 1.240 53.391 52.037 0.190 0.000 0.627 233 A CB -0.955 18.160 19.000 0.193 0.000 0.815 233 A HN 0.449 nan 8.150 nan 0.000 0.443 234 F N -0.121 119.868 119.950 0.066 0.000 2.134 234 F HA -0.144 4.381 4.527 -0.003 0.000 0.299 234 F C 1.923 177.727 175.800 0.007 0.000 1.097 234 F CA 1.509 59.537 58.000 0.046 0.000 1.264 234 F CB -0.037 38.986 39.000 0.039 0.000 1.001 234 F HN 0.250 nan 8.300 nan 0.000 0.479 235 L N 0.624 121.859 121.223 0.019 0.000 2.017 235 L HA -0.210 4.129 4.340 -0.003 0.000 0.208 235 L C 2.036 178.812 176.870 -0.156 0.000 1.073 235 L CA 1.832 56.592 54.840 -0.133 0.000 0.745 235 L CB -0.910 41.051 42.059 -0.163 0.000 0.894 235 L HN 0.197 nan 8.230 nan 0.000 0.432 236 L N -1.052 120.142 121.223 -0.048 0.000 2.187 236 L HA -0.207 4.131 4.340 -0.003 0.000 0.213 236 L C 2.425 179.254 176.870 -0.068 0.000 1.100 236 L CA 1.067 55.900 54.840 -0.013 0.000 0.765 236 L CB -0.622 41.516 42.059 0.132 0.000 0.904 236 L HN 0.428 nan 8.230 nan 0.000 0.437 237 L N -0.112 121.030 121.223 -0.135 0.000 2.084 237 L HA -0.063 4.275 4.340 -0.003 0.000 0.202 237 L C 2.303 178.989 176.870 -0.306 0.000 1.074 237 L CA 1.696 56.398 54.840 -0.229 0.000 0.757 237 L CB -0.299 41.623 42.059 -0.228 0.000 0.918 237 L HN 0.102 nan 8.230 nan 0.000 0.444 238 V N -2.577 117.077 119.914 -0.434 0.000 3.235 238 V HA 0.237 4.355 4.120 -0.003 0.000 0.259 238 V C 2.402 178.345 176.094 -0.253 0.000 1.133 238 V CA 0.876 62.935 62.300 -0.401 0.000 1.128 238 V CB -1.317 30.132 31.823 -0.624 0.000 0.757 238 V HN 0.399 nan 8.190 nan 0.000 0.469 239 A N 1.377 124.067 122.820 -0.216 0.000 1.902 239 A HA 0.157 4.475 4.320 -0.003 0.000 0.217 239 A C 2.168 179.690 177.584 -0.102 0.000 1.181 239 A CA 1.990 53.939 52.037 -0.146 0.000 0.623 239 A CB -0.962 17.956 19.000 -0.136 0.000 0.818 239 A HN 0.923 nan 8.150 nan 0.000 0.443 240 G N -2.085 106.658 108.800 -0.094 0.000 3.651 240 G HA2 0.145 4.103 3.960 -0.003 0.000 0.267 240 G HA3 0.145 4.103 3.960 -0.003 0.000 0.267 240 G C 0.829 175.695 174.900 -0.058 0.000 1.009 240 G CA 0.693 45.758 45.100 -0.057 0.000 0.866 240 G HN 0.437 nan 8.290 nan 0.000 0.488 241 N N 1.590 120.233 118.700 -0.094 0.000 2.039 241 N HA -0.055 4.683 4.740 -0.003 0.000 0.193 241 N C 2.535 177.999 175.510 -0.076 0.000 1.044 241 N CA 1.836 54.828 53.050 -0.096 0.000 0.847 241 N CB -0.064 38.334 38.487 -0.147 0.000 1.030 241 N HN 0.194 nan 8.380 nan 0.000 0.422 242 A N -0.703 122.070 122.820 -0.078 0.000 1.948 242 A HA -0.179 4.139 4.320 -0.003 0.000 0.220 242 A C 2.254 179.812 177.584 -0.045 0.000 1.177 242 A CA 2.261 54.263 52.037 -0.059 0.000 0.636 242 A CB -1.256 17.710 19.000 -0.057 0.000 0.815 242 A HN 0.445 nan 8.150 nan 0.000 0.449 243 T N -0.320 114.207 114.554 -0.045 0.000 2.777 243 T HA -0.108 4.240 4.350 -0.003 0.000 0.266 243 T C 1.968 176.657 174.700 -0.019 0.000 1.040 243 T CA 1.474 63.552 62.100 -0.037 0.000 1.141 243 T CB -0.230 68.606 68.868 -0.053 0.000 0.868 243 T HN 0.275 nan 8.240 nan 0.000 0.444 244 M N 1.032 120.625 119.600 -0.013 0.000 2.108 244 M HA -0.062 4.416 4.480 -0.003 0.000 0.261 244 M C 2.437 178.732 176.300 -0.008 0.000 1.066 244 M CA 1.163 56.468 55.300 0.008 0.000 1.107 244 M CB -1.173 31.427 32.600 -0.000 0.000 1.356 244 M HN 0.144 nan 8.290 nan 0.000 0.406 245 V N 0.862 120.754 119.914 -0.037 0.000 2.295 245 V HA -0.272 3.846 4.120 -0.003 0.000 0.246 245 V C 2.127 178.214 176.094 -0.013 0.000 1.049 245 V CA 1.651 63.923 62.300 -0.048 0.000 1.024 245 V CB -0.933 30.856 31.823 -0.058 0.000 0.648 245 V HN 0.434 nan 8.190 nan 0.000 0.447 246 N N -0.395 118.302 118.700 -0.005 0.000 2.188 246 N HA -0.103 4.635 4.740 -0.003 0.000 0.184 246 N C 1.738 177.267 175.510 0.030 0.000 1.018 246 N CA 1.240 54.294 53.050 0.007 0.000 0.858 246 N CB -0.287 38.200 38.487 -0.000 0.000 0.989 246 N HN 0.288 nan 8.380 nan 0.000 0.426 247 M N 0.535 120.166 119.600 0.052 0.000 2.132 247 M HA -0.001 4.478 4.480 -0.003 0.000 0.263 247 M C 2.122 178.553 176.300 0.218 0.000 1.065 247 M CA 0.847 56.212 55.300 0.110 0.000 1.122 247 M CB -0.876 31.793 32.600 0.115 0.000 1.365 247 M HN 0.079 nan 8.290 nan 0.000 0.411 248 I N -0.033 120.657 120.570 0.201 0.000 2.226 248 I HA -0.247 3.921 4.170 -0.003 0.000 0.245 248 I C 2.558 178.860 176.117 0.308 0.000 1.100 248 I CA 1.204 62.673 61.300 0.282 0.000 1.374 248 I CB -0.566 37.454 38.000 0.034 0.000 1.057 248 I HN 0.202 nan 8.210 nan 0.000 0.413 249 A N 0.801 123.715 122.820 0.157 0.000 1.902 249 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 249 A C 2.283 179.941 177.584 0.123 0.000 1.181 249 A CA 1.350 53.459 52.037 0.119 0.000 0.623 249 A CB -0.858 18.164 19.000 0.036 0.000 0.818 249 A HN 0.376 nan 8.150 nan 0.000 0.443 250 L N -0.639 120.629 121.223 0.074 0.000 2.201 250 L HA -0.101 4.237 4.340 -0.003 0.000 0.212 250 L C 2.751 179.682 176.870 0.101 0.000 1.105 250 L CA 0.817 55.642 54.840 -0.024 0.000 0.775 250 L CB -0.622 41.265 42.059 -0.287 0.000 0.913 250 L HN 0.508 nan 8.230 nan 0.000 0.440 251 G N -0.442 108.513 108.800 0.259 0.000 2.418 251 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.217 251 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.217 251 G C 1.572 176.720 174.900 0.414 0.000 1.158 251 G CA 0.873 46.163 45.100 0.317 0.000 0.771 251 G HN 0.182 nan 8.290 nan 0.000 0.545 252 V N 1.540 121.764 119.914 0.516 0.000 2.307 252 V HA -0.091 4.028 4.120 -0.003 0.000 0.245 252 V C 3.325 179.552 176.094 0.221 0.000 1.045 252 V CA 1.962 64.522 62.300 0.434 0.000 1.024 252 V CB -0.861 31.163 31.823 0.335 0.000 0.651 252 V HN 0.462 nan 8.190 nan 0.000 0.449 253 A N -0.365 122.540 122.820 0.141 0.000 1.933 253 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 253 A C 2.388 179.981 177.584 0.015 0.000 1.175 253 A CA 2.479 54.555 52.037 0.064 0.000 0.628 253 A CB -0.920 18.110 19.000 0.049 0.000 0.814 253 A HN 0.500 nan 8.150 nan 0.000 0.444 254 T N 0.286 114.847 114.554 0.013 0.000 2.777 254 T HA -0.051 4.297 4.350 -0.003 0.000 0.266 254 T C 1.749 176.324 174.700 -0.208 0.000 1.040 254 T CA 1.383 63.391 62.100 -0.154 0.000 1.141 254 T CB -0.331 68.371 68.868 -0.277 0.000 0.868 254 T HN 0.371 nan 8.240 nan 0.000 0.444 255 L N 0.606 121.788 121.223 -0.067 0.000 2.201 255 L HA -0.012 4.326 4.340 -0.003 0.000 0.212 255 L C 2.833 179.644 176.870 -0.097 0.000 1.105 255 L CA 0.864 55.644 54.840 -0.100 0.000 0.775 255 L CB -0.460 41.497 42.059 -0.170 0.000 0.913 255 L HN 0.236 nan 8.230 nan 0.000 0.440 256 A N -0.994 121.789 122.820 -0.061 0.000 2.016 256 A HA -0.122 4.196 4.320 -0.003 0.000 0.217 256 A C 2.159 179.672 177.584 -0.118 0.000 1.162 256 A CA 0.755 52.763 52.037 -0.049 0.000 0.662 256 A CB -0.119 18.881 19.000 0.000 0.000 0.812 256 A HN 0.374 nan 8.150 nan 0.000 0.450 257 Q N -0.253 119.395 119.800 -0.253 0.000 2.311 257 Q HA -0.030 4.308 4.340 -0.003 0.000 0.203 257 Q C -0.265 175.399 176.000 -0.561 0.000 0.954 257 Q CA 0.777 56.316 55.803 -0.440 0.000 0.885 257 Q CB 0.058 28.405 28.738 -0.652 0.000 0.963 257 Q HN 0.783 nan 8.270 nan 0.000 0.471 258 H N -0.692 118.347 119.070 -0.052 0.000 2.380 258 H HA 0.237 4.791 4.556 -0.003 0.000 0.231 258 H C -1.861 173.444 175.328 -0.039 0.000 1.415 258 H CA -2.268 53.758 56.048 -0.037 0.000 1.433 258 H CB 1.016 30.756 29.762 -0.036 0.000 1.544 258 H HN -0.063 nan 8.280 nan 0.000 0.503 259 P HA -0.233 nan 4.420 nan 0.000 0.217 259 P C 1.505 178.806 177.300 0.003 0.000 1.158 259 P CA 1.619 64.720 63.100 0.003 0.000 0.887 259 P CB 0.526 32.230 31.700 0.006 0.000 0.792 260 D N -1.280 119.137 120.400 0.029 0.000 2.178 260 D HA -0.173 4.465 4.640 -0.003 0.000 0.201 260 D C 1.974 178.282 176.300 0.012 0.000 0.980 260 D CA 1.143 55.154 54.000 0.018 0.000 0.842 260 D CB -0.347 40.468 40.800 0.026 0.000 0.948 260 D HN 0.223 nan 8.370 nan 0.000 0.472 261 Q N -0.760 119.063 119.800 0.039 0.000 2.172 261 Q HA -0.075 4.263 4.340 -0.003 0.000 0.200 261 Q C 2.025 177.992 176.000 -0.054 0.000 0.964 261 Q CA 0.482 56.309 55.803 0.041 0.000 0.855 261 Q CB -0.019 28.805 28.738 0.142 0.000 0.918 261 Q HN 0.309 nan 8.270 nan 0.000 0.444 262 L N 0.800 121.959 121.223 -0.107 0.000 2.056 262 L HA -0.057 4.282 4.340 -0.003 0.000 0.207 262 L C 2.151 178.904 176.870 -0.195 0.000 1.078 262 L CA 1.995 56.683 54.840 -0.253 0.000 0.749 262 L CB -0.885 41.016 42.059 -0.262 0.000 0.901 262 L HN 0.081 nan 8.230 nan 0.000 0.433 263 A N -0.949 121.810 122.820 -0.101 0.000 1.908 263 A HA -0.270 4.048 4.320 -0.003 0.000 0.218 263 A C 2.195 179.748 177.584 -0.052 0.000 1.181 263 A CA 1.937 53.937 52.037 -0.062 0.000 0.627 263 A CB -0.602 18.381 19.000 -0.028 0.000 0.818 263 A HN 0.675 nan 8.150 nan 0.000 0.445 264 Q N -1.303 118.472 119.800 -0.042 0.000 2.124 264 Q HA -0.137 4.201 4.340 -0.003 0.000 0.202 264 Q C 2.086 178.067 176.000 -0.032 0.000 0.977 264 Q CA 1.345 57.136 55.803 -0.020 0.000 0.850 264 Q CB -0.296 28.444 28.738 0.003 0.000 0.901 264 Q HN 0.570 nan 8.270 nan 0.000 0.429 265 L N 1.286 122.458 121.223 -0.084 0.000 2.027 265 L HA -0.161 4.177 4.340 -0.003 0.000 0.206 265 L C 1.924 178.758 176.870 -0.061 0.000 1.074 265 L CA 1.834 56.615 54.840 -0.099 0.000 0.745 265 L CB -0.295 41.612 42.059 -0.254 0.000 0.898 265 L HN -0.012 nan 8.230 nan 0.000 0.433 266 K N -0.659 119.688 120.400 -0.088 0.000 2.063 266 K HA -0.149 4.169 4.320 -0.003 0.000 0.208 266 K C 1.990 178.592 176.600 0.002 0.000 1.048 266 K CA 1.471 57.744 56.287 -0.023 0.000 0.928 266 K CB -0.385 32.098 32.500 -0.028 0.000 0.713 266 K HN 0.473 nan 8.250 nan 0.000 0.442 267 A N 1.105 123.921 122.820 -0.006 0.000 2.067 267 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 267 A C 0.833 178.426 177.584 0.014 0.000 1.158 267 A CA 1.079 53.120 52.037 0.006 0.000 0.661 267 A CB -0.060 18.942 19.000 0.004 0.000 0.801 267 A HN 0.271 nan 8.150 nan 0.000 0.452 268 N N -1.399 117.311 118.700 0.017 0.000 2.732 268 N HA 0.200 4.938 4.740 -0.003 0.000 0.247 268 N C -2.671 172.864 175.510 0.041 0.000 1.305 268 N CA -1.614 51.453 53.050 0.029 0.000 0.762 268 N CB 1.296 39.802 38.487 0.032 0.000 1.361 268 N HN -0.110 nan 8.380 nan 0.000 0.545 269 P HA -0.033 nan 4.420 nan 0.000 0.228 269 P C 0.803 178.152 177.300 0.082 0.000 1.151 269 P CA 0.680 63.821 63.100 0.068 0.000 0.770 269 P CB 0.400 32.138 31.700 0.064 0.000 0.786 270 S N -0.576 115.164 115.700 0.068 0.000 2.547 270 S HA 0.058 4.526 4.470 -0.003 0.000 0.235 270 S C 1.559 176.212 174.600 0.089 0.000 0.980 270 S CA 0.461 58.703 58.200 0.072 0.000 0.941 270 S CB -0.743 62.490 63.200 0.055 0.000 0.763 270 S HN 0.204 nan 8.310 nan 0.000 0.532 271 L N 0.469 121.751 121.223 0.097 0.000 2.591 271 L HA 0.155 4.493 4.340 -0.003 0.000 0.228 271 L C 2.408 179.387 176.870 0.183 0.000 1.133 271 L CA 0.219 55.133 54.840 0.123 0.000 0.880 271 L CB -0.511 41.611 42.059 0.105 0.000 1.033 271 L HN 0.277 nan 8.230 nan 0.000 0.450 272 A N 1.487 124.420 122.820 0.188 0.000 1.892 272 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 272 A C -0.128 177.634 177.584 0.295 0.000 1.188 272 A CA 1.760 53.965 52.037 0.280 0.000 0.631 272 A CB -1.698 17.460 19.000 0.263 0.000 0.822 272 A HN 0.263 nan 8.150 nan 0.000 0.447 273 P HA -0.253 nan 4.420 nan 0.000 0.215 273 P C 1.610 178.986 177.300 0.126 0.000 1.157 273 P CA 1.924 65.110 63.100 0.143 0.000 0.874 273 P CB -0.287 31.468 31.700 0.092 0.000 0.790 274 Q N -1.743 118.147 119.800 0.151 0.000 2.172 274 Q HA -0.160 4.178 4.340 -0.003 0.000 0.200 274 Q C 2.106 178.231 176.000 0.208 0.000 0.964 274 Q CA 1.057 56.961 55.803 0.169 0.000 0.855 274 Q CB -1.308 27.557 28.738 0.211 0.000 0.918 274 Q HN 0.200 nan 8.270 nan 0.000 0.444 275 F N 2.095 122.116 119.950 0.117 0.000 2.134 275 F HA -0.133 4.392 4.527 -0.003 0.000 0.299 275 F C 1.945 177.821 175.800 0.127 0.000 1.097 275 F CA 1.075 59.149 58.000 0.123 0.000 1.264 275 F CB -0.197 38.856 39.000 0.087 0.000 1.001 275 F HN -0.130 nan 8.300 nan 0.000 0.479 276 V N 0.556 120.496 119.914 0.044 0.000 2.427 276 V HA -0.225 3.894 4.120 -0.003 0.000 0.248 276 V C 2.482 178.556 176.094 -0.034 0.000 1.051 276 V CA 1.982 64.271 62.300 -0.017 0.000 1.048 276 V CB -0.608 31.324 31.823 0.182 0.000 0.666 276 V HN 0.272 nan 8.190 nan 0.000 0.456 277 E N 0.056 120.238 120.200 -0.031 0.000 2.058 277 E HA -0.248 4.100 4.350 -0.003 0.000 0.194 277 E C 2.237 178.854 176.600 0.028 0.000 0.997 277 E CA 1.619 57.939 56.400 -0.133 0.000 0.801 277 E CB -0.230 29.217 29.700 -0.421 0.000 0.746 277 E HN 0.661 nan 8.360 nan 0.000 0.450 278 E N 0.658 120.937 120.200 0.131 0.000 2.106 278 E HA -0.136 4.212 4.350 -0.003 0.000 0.192 278 E C 2.041 178.567 176.600 -0.123 0.000 0.984 278 E CA 0.474 56.860 56.400 -0.022 0.000 0.806 278 E CB -0.325 29.064 29.700 -0.517 0.000 0.750 278 E HN 0.132 nan 8.360 nan 0.000 0.458 279 L N -0.124 121.035 121.223 -0.106 0.000 2.046 279 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 279 L C 2.090 179.047 176.870 0.145 0.000 1.077 279 L CA 1.728 56.617 54.840 0.081 0.000 0.747 279 L CB -0.661 41.231 42.059 -0.278 0.000 0.896 279 L HN 0.284 nan 8.230 nan 0.000 0.432 280 C N -0.506 118.842 119.300 0.080 0.000 2.432 280 C HA -0.043 4.415 4.460 -0.003 0.000 0.282 280 C C 2.850 177.871 174.990 0.052 0.000 1.388 280 C CA 0.839 59.900 59.018 0.071 0.000 1.777 280 C CB -1.222 26.602 27.740 0.140 0.000 1.882 280 C HN 0.565 nan 8.230 nan 0.000 0.520 281 R N -0.654 119.889 120.500 0.072 0.000 2.064 281 R HA -0.055 4.283 4.340 -0.003 0.000 0.221 281 R C 2.280 178.578 176.300 -0.003 0.000 1.136 281 R CA 1.014 57.118 56.100 0.007 0.000 0.980 281 R CB -0.638 29.645 30.300 -0.028 0.000 0.876 281 R HN 0.516 nan 8.270 nan 0.000 0.437 282 Y N 0.701 120.947 120.300 -0.090 0.000 2.181 282 Y HA -0.117 4.431 4.550 -0.003 0.000 0.288 282 Y C 0.432 176.249 175.900 -0.138 0.000 1.146 282 Y CA 1.417 59.451 58.100 -0.109 0.000 1.164 282 Y CB 0.218 38.675 38.460 -0.005 0.000 0.982 282 Y HN 0.117 nan 8.280 nan 0.000 0.515 283 H N 0.599 119.809 119.070 0.233 0.000 2.643 283 H HA 0.263 4.817 4.556 -0.003 0.000 0.259 283 H C -0.546 174.801 175.328 0.030 0.000 1.298 283 H CA -0.312 55.810 56.048 0.124 0.000 1.301 283 H CB 0.371 30.250 29.762 0.195 0.000 1.422 283 H HN 0.010 nan 8.280 nan 0.000 0.521 284 T N 2.811 117.417 114.554 0.086 0.000 3.185 284 T HA 0.157 4.505 4.350 -0.003 0.000 0.287 284 T C 1.471 176.180 174.700 0.016 0.000 1.051 284 T CA -0.187 61.919 62.100 0.009 0.000 1.051 284 T CB 0.176 69.033 68.868 -0.018 0.000 1.034 284 T HN 0.582 nan 8.240 nan 0.000 0.685 285 A N 2.452 125.271 122.820 -0.002 0.000 2.209 285 A HA 0.163 4.481 4.320 -0.003 0.000 0.212 285 A C 1.512 179.076 177.584 -0.033 0.000 1.158 285 A CA 0.234 52.267 52.037 -0.008 0.000 0.742 285 A CB 0.168 19.159 19.000 -0.015 0.000 0.790 285 A HN 0.558 nan 8.150 nan 0.000 0.472 286 S N -0.864 114.801 115.700 -0.059 0.000 2.395 286 S HA 0.559 5.027 4.470 -0.003 0.000 0.207 286 S C 0.201 174.780 174.600 -0.034 0.000 1.454 286 S CA 0.127 58.295 58.200 -0.052 0.000 1.211 286 S CB 0.553 63.703 63.200 -0.083 0.000 1.093 286 S HN 0.650 nan 8.310 nan 0.000 0.472 287 A N 4.079 126.900 122.820 0.001 0.000 2.430 287 A HA 0.479 4.798 4.320 -0.003 0.000 0.243 287 A C 0.643 178.259 177.584 0.054 0.000 1.254 287 A CA -0.081 51.969 52.037 0.022 0.000 0.914 287 A CB -0.018 19.017 19.000 0.059 0.000 0.998 287 A HN 0.717 nan 8.150 nan 0.000 0.515 288 L N -1.502 119.748 121.223 0.044 0.000 3.168 288 L HA 0.338 4.676 4.340 -0.003 0.000 0.277 288 L C 1.637 178.532 176.870 0.041 0.000 1.245 288 L CA 0.463 55.344 54.840 0.068 0.000 1.035 288 L CB 0.607 42.706 42.059 0.065 0.000 1.399 288 L HN 0.268 nan 8.230 nan 0.000 0.580 289 A N 0.081 122.914 122.820 0.021 0.000 2.169 289 A HA 0.324 4.642 4.320 -0.003 0.000 0.210 289 A C 1.107 178.696 177.584 0.008 0.000 1.168 289 A CA 0.170 52.218 52.037 0.018 0.000 0.813 289 A CB 0.010 19.016 19.000 0.010 0.000 0.861 289 A HN 0.319 nan 8.150 nan 0.000 0.481 290 I N 1.556 122.123 120.570 -0.005 0.000 2.224 290 I HA 0.172 4.341 4.170 -0.003 0.000 0.293 290 I C -0.484 175.602 176.117 -0.051 0.000 1.155 290 I CA 0.145 61.431 61.300 -0.023 0.000 1.297 290 I CB -0.024 37.965 38.000 -0.018 0.000 1.487 290 I HN 0.109 nan 8.210 nan 0.000 0.564 291 K N 6.082 126.445 120.400 -0.061 0.000 2.318 291 K HA 0.748 5.066 4.320 -0.003 0.000 0.249 291 K C -0.492 176.018 176.600 -0.150 0.000 0.942 291 K CA -1.041 55.146 56.287 -0.166 0.000 0.808 291 K CB 2.746 35.079 32.500 -0.278 0.000 1.189 291 K HN 0.340 nan 8.250 nan 0.000 0.428 292 R N 0.087 120.447 120.500 -0.234 0.000 2.762 292 R HA 0.423 4.761 4.340 -0.003 0.000 0.271 292 R C -0.975 175.260 176.300 -0.109 0.000 1.038 292 R CA -0.820 55.233 56.100 -0.078 0.000 0.906 292 R CB 1.684 31.968 30.300 -0.026 0.000 1.259 292 R HN 0.883 nan 8.270 nan 0.000 0.457 293 T N -2.431 112.152 114.554 0.048 0.000 2.900 293 T HA 0.735 5.083 4.350 -0.003 0.000 0.295 293 T C -0.530 174.209 174.700 0.064 0.000 1.044 293 T CA -0.776 61.364 62.100 0.067 0.000 0.995 293 T CB 2.046 71.005 68.868 0.152 0.000 1.072 293 T HN 0.650 nan 8.240 nan 0.000 0.473 294 A N 2.317 125.173 122.820 0.060 0.000 2.366 294 A HA 0.460 4.778 4.320 -0.003 0.000 0.272 294 A C 1.167 178.780 177.584 0.049 0.000 1.135 294 A CA -0.690 51.375 52.037 0.046 0.000 0.804 294 A CB 0.284 19.309 19.000 0.042 0.000 1.064 294 A HN 0.978 nan 8.150 nan 0.000 0.499 295 K N 0.720 121.143 120.400 0.038 0.000 2.228 295 K HA -0.011 4.308 4.320 -0.003 0.000 0.202 295 K C 0.250 176.870 176.600 0.032 0.000 1.051 295 K CA 1.503 57.812 56.287 0.037 0.000 0.960 295 K CB 0.119 32.637 32.500 0.030 0.000 0.743 295 K HN 0.945 nan 8.250 nan 0.000 0.458 296 E N -0.197 120.020 120.200 0.029 0.000 2.454 296 E HA 0.205 4.553 4.350 -0.003 0.000 0.279 296 E C -1.626 174.988 176.600 0.023 0.000 1.029 296 E CA -1.060 55.356 56.400 0.026 0.000 0.831 296 E CB 0.519 30.233 29.700 0.022 0.000 1.405 296 E HN -0.236 nan 8.360 nan 0.000 0.463 297 D N 0.430 120.841 120.400 0.018 0.000 2.493 297 D HA 0.261 4.899 4.640 -0.003 0.000 0.240 297 D C -1.027 175.276 176.300 0.006 0.000 1.142 297 D CA 0.353 54.356 54.000 0.006 0.000 0.872 297 D CB 1.319 42.120 40.800 0.002 0.000 1.173 297 D HN 0.270 nan 8.370 nan 0.000 0.467 298 V N 3.764 123.671 119.914 -0.011 0.000 2.808 298 V HA 0.367 4.485 4.120 -0.003 0.000 0.308 298 V C -1.027 175.035 176.094 -0.053 0.000 1.099 298 V CA -0.767 61.543 62.300 0.017 0.000 0.920 298 V CB 1.817 33.691 31.823 0.085 0.000 1.014 298 V HN 0.461 nan 8.190 nan 0.000 0.425 299 M N 7.205 126.766 119.600 -0.065 0.000 2.144 299 M HA 0.576 5.054 4.480 -0.003 0.000 0.356 299 M C -0.935 175.211 176.300 -0.257 0.000 1.217 299 M CA 0.021 55.225 55.300 -0.160 0.000 1.087 299 M CB 1.196 33.712 32.600 -0.140 0.000 1.609 299 M HN 0.442 nan 8.290 nan 0.000 0.467 300 I N 3.252 123.650 120.570 -0.287 0.000 2.476 300 I HA 0.525 4.694 4.170 -0.003 0.000 0.281 300 I C 0.682 176.638 176.117 -0.269 0.000 1.040 300 I CA -0.380 60.725 61.300 -0.325 0.000 1.094 300 I CB 1.339 39.207 38.000 -0.219 0.000 1.219 300 I HN 0.975 nan 8.210 nan 0.000 0.450 301 G N 5.792 114.440 108.800 -0.253 0.000 2.531 301 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.274 301 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.274 301 G C 0.342 175.149 174.900 -0.154 0.000 1.159 301 G CA 0.563 45.559 45.100 -0.173 0.000 0.969 301 G HN 0.818 nan 8.290 nan 0.000 0.554 302 D N 0.882 121.211 120.400 -0.119 0.000 2.342 302 D HA 0.236 4.874 4.640 -0.003 0.000 0.221 302 D C 0.574 176.804 176.300 -0.117 0.000 1.101 302 D CA 0.409 54.350 54.000 -0.097 0.000 0.837 302 D CB 0.220 40.987 40.800 -0.055 0.000 0.938 302 D HN 0.375 nan 8.370 nan 0.000 0.508 303 K N 0.502 120.785 120.400 -0.196 0.000 2.208 303 K HA 0.444 4.762 4.320 -0.003 0.000 0.247 303 K C -0.768 175.620 176.600 -0.354 0.000 0.953 303 K CA -1.115 54.990 56.287 -0.304 0.000 0.837 303 K CB 2.524 34.695 32.500 -0.549 0.000 1.131 303 K HN 0.065 nan 8.250 nan 0.000 0.431 304 L N 2.068 123.092 121.223 -0.331 0.000 2.294 304 L HA 0.300 4.638 4.340 -0.003 0.000 0.283 304 L C -1.135 175.524 176.870 -0.352 0.000 1.015 304 L CA -0.600 54.087 54.840 -0.256 0.000 0.831 304 L CB 1.441 43.431 42.059 -0.116 0.000 1.217 304 L HN 0.249 nan 8.230 nan 0.000 0.420 305 V N 6.131 125.807 119.914 -0.396 0.000 2.368 305 V HA 0.430 4.548 4.120 -0.003 0.000 0.266 305 V C 0.674 176.718 176.094 -0.082 0.000 1.045 305 V CA -0.536 61.538 62.300 -0.376 0.000 0.899 305 V CB 0.823 32.382 31.823 -0.440 0.000 1.006 305 V HN 0.713 nan 8.190 nan 0.000 0.470 306 R N 3.281 123.806 120.500 0.042 0.000 2.582 306 R HA 0.576 4.914 4.340 -0.003 0.000 0.271 306 R C 0.583 176.924 176.300 0.068 0.000 1.078 306 R CA 0.180 56.316 56.100 0.060 0.000 1.127 306 R CB 0.633 30.986 30.300 0.088 0.000 1.038 306 R HN 0.891 nan 8.270 nan 0.000 0.500 307 A N 2.712 125.562 122.820 0.050 0.000 2.587 307 A HA -0.018 4.300 4.320 -0.003 0.000 0.233 307 A C 0.023 177.645 177.584 0.062 0.000 1.049 307 A CA 0.374 52.441 52.037 0.050 0.000 0.754 307 A CB -0.100 18.924 19.000 0.039 0.000 0.977 307 A HN 0.967 nan 8.150 nan 0.000 0.509 308 N N -0.345 118.394 118.700 0.065 0.000 2.878 308 N HA -0.134 4.604 4.740 -0.003 0.000 0.247 308 N C -0.370 175.189 175.510 0.081 0.000 1.021 308 N CA 1.638 54.730 53.050 0.070 0.000 0.873 308 N CB -1.208 37.314 38.487 0.058 0.000 1.128 308 N HN 0.904 nan 8.380 nan 0.000 0.571 309 E N 0.260 120.524 120.200 0.105 0.000 2.204 309 E HA 0.537 4.885 4.350 -0.003 0.000 0.276 309 E C 0.803 177.478 176.600 0.125 0.000 0.974 309 E CA -0.473 56.012 56.400 0.141 0.000 0.815 309 E CB 1.196 31.060 29.700 0.274 0.000 1.119 309 E HN 0.263 nan 8.360 nan 0.000 0.393 310 G N 2.242 111.083 108.800 0.068 0.000 2.476 310 G HA2 0.531 4.489 3.960 -0.003 0.000 0.269 310 G HA3 0.531 4.489 3.960 -0.003 0.000 0.269 310 G C -0.398 174.522 174.900 0.033 0.000 1.195 310 G CA -0.337 44.752 45.100 -0.018 0.000 0.843 310 G HN 0.404 nan 8.290 nan 0.000 0.545 311 I N 0.353 120.894 120.570 -0.048 0.000 2.619 311 I HA 0.380 4.548 4.170 -0.003 0.000 0.292 311 I C -0.753 175.296 176.117 -0.112 0.000 1.100 311 I CA -0.604 60.694 61.300 -0.004 0.000 1.043 311 I CB 2.554 40.570 38.000 0.026 0.000 1.239 311 I HN 0.207 nan 8.210 nan 0.000 0.420 312 I N 4.788 125.287 120.570 -0.118 0.000 2.418 312 I HA 0.557 4.726 4.170 -0.003 0.000 0.287 312 I C -0.126 175.914 176.117 -0.128 0.000 1.008 312 I CA -0.494 60.710 61.300 -0.160 0.000 1.104 312 I CB 1.951 39.790 38.000 -0.268 0.000 1.264 312 I HN 0.617 nan 8.210 nan 0.000 0.438 313 A N 4.354 127.119 122.820 -0.092 0.000 2.256 313 A HA 0.489 4.808 4.320 -0.003 0.000 0.317 313 A C -0.033 177.490 177.584 -0.101 0.000 1.318 313 A CA -0.394 51.592 52.037 -0.085 0.000 0.894 313 A CB 0.986 19.950 19.000 -0.060 0.000 1.165 313 A HN 0.605 nan 8.150 nan 0.000 0.525 314 S N 2.483 118.089 115.700 -0.158 0.000 2.423 314 S HA 0.063 4.531 4.470 -0.003 0.000 0.302 314 S C 1.323 175.794 174.600 -0.215 0.000 1.143 314 S CA -0.438 57.627 58.200 -0.225 0.000 1.080 314 S CB -0.245 62.629 63.200 -0.544 0.000 1.081 314 S HN 0.779 nan 8.310 nan 0.000 0.522 315 N N 4.840 123.463 118.700 -0.129 0.000 2.459 315 N HA -0.167 4.572 4.740 -0.003 0.000 0.181 315 N C 1.449 176.905 175.510 -0.090 0.000 1.046 315 N CA 0.637 53.630 53.050 -0.095 0.000 0.904 315 N CB -0.325 38.133 38.487 -0.049 0.000 0.964 315 N HN 0.791 nan 8.380 nan 0.000 0.444 316 Q N 0.669 120.390 119.800 -0.132 0.000 2.049 316 Q HA -0.069 4.270 4.340 -0.003 0.000 0.198 316 Q C 2.012 177.916 176.000 -0.159 0.000 0.971 316 Q CA 1.500 57.238 55.803 -0.108 0.000 0.833 316 Q CB -0.109 28.602 28.738 -0.045 0.000 0.896 316 Q HN 0.339 nan 8.270 nan 0.000 0.434 317 S N -0.316 115.151 115.700 -0.387 0.000 2.356 317 S HA -0.134 4.334 4.470 -0.003 0.000 0.223 317 S C 1.991 176.536 174.600 -0.092 0.000 1.032 317 S CA 1.217 59.212 58.200 -0.341 0.000 1.005 317 S CB -0.454 62.352 63.200 -0.657 0.000 0.867 317 S HN 0.552 nan 8.310 nan 0.000 0.449 318 A N 1.767 124.544 122.820 -0.071 0.000 1.978 318 A HA -0.099 4.219 4.320 -0.003 0.000 0.220 318 A C 1.891 179.643 177.584 0.280 0.000 1.170 318 A CA 1.775 53.862 52.037 0.084 0.000 0.636 318 A CB -0.768 18.223 19.000 -0.016 0.000 0.810 318 A HN 0.613 nan 8.150 nan 0.000 0.448 319 N N -0.657 118.146 118.700 0.171 0.000 2.515 319 N HA -0.015 4.724 4.740 -0.003 0.000 0.185 319 N C 0.865 176.431 175.510 0.093 0.000 1.109 319 N CA 0.473 53.614 53.050 0.153 0.000 0.903 319 N CB 0.033 38.517 38.487 -0.005 0.000 0.969 319 N HN 0.287 nan 8.380 nan 0.000 0.450 320 R N 0.209 120.777 120.500 0.113 0.000 2.577 320 R HA 0.132 4.470 4.340 -0.003 0.000 0.344 320 R C -0.459 175.922 176.300 0.135 0.000 1.037 320 R CA -0.275 55.876 56.100 0.084 0.000 1.102 320 R CB -0.149 30.165 30.300 0.022 0.000 1.313 320 R HN 0.056 nan 8.270 nan 0.000 0.561 321 D N 2.931 123.452 120.400 0.203 0.000 2.348 321 D HA -0.040 4.598 4.640 -0.003 0.000 0.259 321 D C 1.209 177.550 176.300 0.069 0.000 1.296 321 D CA 0.159 54.227 54.000 0.113 0.000 0.931 321 D CB 0.977 41.832 40.800 0.092 0.000 1.067 321 D HN 0.135 nan 8.370 nan 0.000 0.503 322 E N 3.309 123.534 120.200 0.042 0.000 2.273 322 E HA -0.269 4.079 4.350 -0.003 0.000 0.198 322 E C 1.225 177.800 176.600 -0.042 0.000 1.002 322 E CA 0.874 57.282 56.400 0.013 0.000 0.828 322 E CB -0.212 29.494 29.700 0.010 0.000 0.747 322 E HN 0.700 nan 8.360 nan 0.000 0.491 323 E N 0.654 120.814 120.200 -0.066 0.000 2.347 323 E HA -0.055 4.293 4.350 -0.003 0.000 0.196 323 E C 1.570 178.050 176.600 -0.200 0.000 1.008 323 E CA 0.655 56.992 56.400 -0.105 0.000 0.852 323 E CB 0.404 30.054 29.700 -0.085 0.000 0.783 323 E HN 0.168 nan 8.360 nan 0.000 0.505 324 V N -0.194 119.530 119.914 -0.316 0.000 2.908 324 V HA 0.108 4.226 4.120 -0.003 0.000 0.240 324 V C -0.075 175.577 176.094 -0.737 0.000 1.117 324 V CA 0.381 62.296 62.300 -0.641 0.000 1.133 324 V CB 0.265 31.444 31.823 -1.074 0.000 0.857 324 V HN 0.069 nan 8.190 nan 0.000 0.478 325 F N 1.282 121.164 119.950 -0.114 0.000 2.403 325 F HA 0.462 4.988 4.527 -0.003 0.000 0.355 325 F C 0.315 176.041 175.800 -0.123 0.000 1.119 325 F CA -1.327 56.594 58.000 -0.133 0.000 1.007 325 F CB 0.774 39.697 39.000 -0.129 0.000 1.194 325 F HN -0.013 nan 8.300 nan 0.000 0.443 326 E N 3.057 123.264 120.200 0.012 0.000 2.414 326 E HA 0.010 4.358 4.350 -0.003 0.000 0.263 326 E C -0.186 176.398 176.600 -0.026 0.000 1.000 326 E CA 0.022 56.407 56.400 -0.025 0.000 0.914 326 E CB 0.098 29.766 29.700 -0.054 0.000 0.948 326 E HN 0.773 nan 8.360 nan 0.000 0.444 327 N N 3.902 122.591 118.700 -0.018 0.000 2.667 327 N HA -0.160 4.578 4.740 -0.003 0.000 0.263 327 N C -2.128 173.376 175.510 -0.010 0.000 1.038 327 N CA 0.276 53.316 53.050 -0.018 0.000 0.749 327 N CB -0.399 38.064 38.487 -0.040 0.000 0.892 327 N HN 0.545 nan 8.380 nan 0.000 0.546 328 P HA -0.160 nan 4.420 nan 0.000 0.219 328 P C 0.182 177.498 177.300 0.027 0.000 1.146 328 P CA 1.284 64.404 63.100 0.033 0.000 0.808 328 P CB 0.234 31.980 31.700 0.077 0.000 0.779 329 D N -0.438 119.990 120.400 0.047 0.000 2.328 329 D HA 0.020 4.658 4.640 -0.003 0.000 0.221 329 D C 0.602 177.038 176.300 0.227 0.000 1.072 329 D CA 0.342 54.398 54.000 0.093 0.000 0.850 329 D CB 0.094 40.927 40.800 0.055 0.000 0.922 329 D HN 0.396 nan 8.370 nan 0.000 0.516 330 E N 0.785 121.064 120.200 0.133 0.000 2.134 330 E HA 0.107 4.455 4.350 -0.003 0.000 0.278 330 E C -0.981 175.599 176.600 -0.034 0.000 0.959 330 E CA -0.654 55.780 56.400 0.055 0.000 0.783 330 E CB 0.701 30.381 29.700 -0.033 0.000 1.095 330 E HN -0.144 nan 8.360 nan 0.000 0.399 331 F N 5.477 125.229 119.950 -0.331 0.000 2.471 331 F HA 0.233 4.759 4.527 -0.003 0.000 0.365 331 F C -0.402 175.164 175.800 -0.390 0.000 1.095 331 F CA -0.120 57.542 58.000 -0.563 0.000 1.174 331 F CB 0.448 38.882 39.000 -0.943 0.000 1.105 331 F HN 0.402 nan 8.300 nan 0.000 0.535 332 N N 7.058 125.359 118.700 -0.664 0.000 2.549 332 N HA 0.132 4.871 4.740 -0.003 0.000 0.281 332 N C 0.319 175.585 175.510 -0.407 0.000 1.084 332 N CA -0.654 52.166 53.050 -0.382 0.000 0.862 332 N CB 1.107 39.420 38.487 -0.291 0.000 1.333 332 N HN 0.784 nan 8.380 nan 0.000 0.523 333 M N 1.254 120.755 119.600 -0.165 0.000 2.549 333 M HA 0.117 4.595 4.480 -0.003 0.000 0.260 333 M C -0.511 175.814 176.300 0.041 0.000 1.076 333 M CA 1.373 56.674 55.300 0.002 0.000 1.090 333 M CB -0.276 32.504 32.600 0.299 0.000 1.418 333 M HN 0.256 nan 8.290 nan 0.000 0.486 334 N N 1.121 119.808 118.700 -0.021 0.000 2.279 334 N HA 0.163 4.901 4.740 -0.003 0.000 0.226 334 N C -0.187 175.274 175.510 -0.081 0.000 1.126 334 N CA -0.367 52.682 53.050 -0.002 0.000 0.846 334 N CB 0.314 38.801 38.487 0.000 0.000 1.050 334 N HN 0.338 nan 8.380 nan 0.000 0.502 335 R N 2.057 122.433 120.500 -0.207 0.000 2.640 335 R HA -0.016 4.322 4.340 -0.003 0.000 0.270 335 R C -0.013 176.042 176.300 -0.408 0.000 1.024 335 R CA 0.089 55.933 56.100 -0.427 0.000 1.085 335 R CB 0.510 30.318 30.300 -0.821 0.000 0.963 335 R HN 0.007 nan 8.270 nan 0.000 0.426 336 K N 5.159 125.375 120.400 -0.307 0.000 2.284 336 K HA 0.076 4.394 4.320 -0.003 0.000 0.287 336 K C -1.186 175.300 176.600 -0.189 0.000 1.081 336 K CA -0.502 55.703 56.287 -0.137 0.000 0.910 336 K CB 0.484 32.943 32.500 -0.069 0.000 1.088 336 K HN 0.414 nan 8.250 nan 0.000 0.478 337 W N 5.694 127.020 121.300 0.043 0.000 2.218 337 W HA 0.203 4.861 4.660 -0.003 0.000 0.326 337 W C -1.445 175.112 176.519 0.064 0.000 1.276 337 W CA -1.232 56.164 57.345 0.085 0.000 1.210 337 W CB 0.226 29.736 29.460 0.085 0.000 1.143 337 W HN 0.550 nan 8.180 nan 0.000 0.563 338 P HA 0.270 nan 4.420 nan 0.000 0.282 338 P C -1.861 175.515 177.300 0.127 0.000 1.287 338 P CA -1.067 62.094 63.100 0.101 0.000 0.792 338 P CB 0.503 32.163 31.700 -0.067 0.000 1.163 339 P HA 0.011 nan 4.420 nan 0.000 0.229 339 P C 0.105 177.449 177.300 0.073 0.000 1.160 339 P CA 0.877 64.016 63.100 0.065 0.000 0.777 339 P CB 0.243 31.964 31.700 0.036 0.000 0.814 340 Q N 1.038 120.837 119.800 -0.001 0.000 2.313 340 Q HA 0.162 4.500 4.340 -0.003 0.000 0.266 340 Q C -0.232 175.870 176.000 0.170 0.000 0.989 340 Q CA 0.255 56.047 55.803 -0.019 0.000 0.890 340 Q CB -0.161 28.330 28.738 -0.413 0.000 1.200 340 Q HN 0.020 nan 8.270 nan 0.000 0.396 341 D N 4.485 125.061 120.400 0.293 0.000 2.417 341 D HA 0.099 4.737 4.640 -0.003 0.000 0.250 341 D C -2.176 174.430 176.300 0.511 0.000 1.166 341 D CA -1.312 52.907 54.000 0.365 0.000 0.881 341 D CB 0.483 41.526 40.800 0.405 0.000 1.164 341 D HN 0.274 nan 8.370 nan 0.000 0.467 342 P HA 0.091 nan 4.420 nan 0.000 0.272 342 P C 0.022 177.513 177.300 0.318 0.000 1.223 342 P CA -0.193 63.187 63.100 0.466 0.000 0.784 342 P CB 0.786 32.626 31.700 0.234 0.000 0.923 343 L N 1.398 122.767 121.223 0.244 0.000 2.984 343 L HA 0.259 4.597 4.340 -0.003 0.000 0.246 343 L C 2.176 179.104 176.870 0.097 0.000 1.268 343 L CA -0.060 54.875 54.840 0.159 0.000 1.054 343 L CB -0.474 41.603 42.059 0.030 0.000 1.393 343 L HN 0.478 nan 8.230 nan 0.000 0.532 344 G N 0.305 109.153 108.800 0.079 0.000 2.450 344 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.220 344 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.220 344 G C 0.951 175.666 174.900 -0.308 0.000 1.130 344 G CA 0.702 45.727 45.100 -0.125 0.000 0.760 344 G HN 0.370 nan 8.290 nan 0.000 0.557 345 F N 1.157 121.132 119.950 0.043 0.000 2.684 345 F HA 0.451 4.976 4.527 -0.003 0.000 0.298 345 F C 1.537 177.370 175.800 0.055 0.000 1.120 345 F CA 0.127 58.145 58.000 0.030 0.000 1.332 345 F CB 0.432 39.430 39.000 -0.003 0.000 0.986 345 F HN 0.390 nan 8.300 nan 0.000 0.524 346 G N 0.845 109.754 108.800 0.182 0.000 2.681 346 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.220 346 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.220 346 G C -1.187 173.896 174.900 0.305 0.000 1.353 346 G CA -0.554 44.657 45.100 0.184 0.000 0.872 346 G HN 0.158 nan 8.290 nan 0.000 0.557 347 F N -0.243 119.737 119.950 0.050 0.000 2.713 347 F HA 0.652 5.178 4.527 -0.003 0.000 0.311 347 F C 0.829 176.655 175.800 0.043 0.000 1.141 347 F CA 1.521 59.545 58.000 0.039 0.000 0.939 347 F CB 1.364 40.364 39.000 0.001 0.000 1.325 347 F HN 2.507 nan 8.300 nan 0.000 0.453 348 G N 3.181 111.718 108.800 -0.438 0.000 2.645 348 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.239 348 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.239 348 G C 0.223 175.058 174.900 -0.108 0.000 1.331 348 G CA 0.124 45.083 45.100 -0.236 0.000 0.890 348 G HN 0.708 nan 8.290 nan 0.000 0.572 349 D N -0.423 119.947 120.400 -0.050 0.000 2.133 349 D HA -0.108 4.531 4.640 -0.003 0.000 0.192 349 D C 1.868 178.165 176.300 -0.005 0.000 1.001 349 D CA 1.822 55.800 54.000 -0.036 0.000 0.844 349 D CB -0.288 40.457 40.800 -0.092 0.000 0.944 349 D HN 0.569 nan 8.370 nan 0.000 0.447 350 H N 0.009 119.072 119.070 -0.012 0.000 2.556 350 H HA 0.073 4.627 4.556 -0.003 0.000 0.268 350 H C 0.634 176.019 175.328 0.095 0.000 0.996 350 H CA -0.128 55.952 56.048 0.054 0.000 1.157 350 H CB 0.186 29.924 29.762 -0.039 0.000 1.355 350 H HN 0.056 nan 8.280 nan 0.000 0.597 351 R N 1.277 121.860 120.500 0.138 0.000 2.481 351 R HA -0.093 4.245 4.340 -0.003 0.000 0.291 351 R C 0.012 176.374 176.300 0.102 0.000 0.934 351 R CA -0.040 56.125 56.100 0.108 0.000 1.116 351 R CB -0.008 30.306 30.300 0.024 0.000 0.895 351 R HN 0.271 nan 8.270 nan 0.000 0.410 352 C N 6.391 125.774 119.300 0.140 0.000 1.694 352 C HA -0.145 4.313 4.460 -0.003 0.000 0.433 352 C C 2.230 177.217 174.990 -0.006 0.000 1.519 352 C CA 0.228 59.317 59.018 0.118 0.000 1.542 352 C CB -1.544 26.365 27.740 0.281 0.000 2.847 352 C HN 0.965 nan 8.230 nan 0.000 0.589 353 I N 5.045 125.593 120.570 -0.037 0.000 2.361 353 I HA -0.086 4.082 4.170 -0.003 0.000 0.251 353 I C 1.974 177.927 176.117 -0.274 0.000 1.133 353 I CA 1.937 63.142 61.300 -0.159 0.000 1.413 353 I CB 0.069 37.935 38.000 -0.222 0.000 1.073 353 I HN 0.869 nan 8.210 nan 0.000 0.424 354 A N -0.206 122.450 122.820 -0.273 0.000 2.507 354 A HA 0.051 4.369 4.320 -0.003 0.000 0.270 354 A C 1.819 179.337 177.584 -0.109 0.000 1.318 354 A CA -0.146 51.800 52.037 -0.152 0.000 0.924 354 A CB -0.475 18.442 19.000 -0.138 0.000 1.061 354 A HN 0.532 nan 8.150 nan 0.000 0.516 355 E N 0.026 120.029 120.200 -0.329 0.000 2.097 355 E HA -0.269 4.079 4.350 -0.003 0.000 0.196 355 E C 1.356 177.564 176.600 -0.653 0.000 1.000 355 E CA 1.619 57.532 56.400 -0.812 0.000 0.804 355 E CB -0.184 28.926 29.700 -0.983 0.000 0.740 355 E HN 0.783 nan 8.360 nan 0.000 0.454 356 H N -0.106 118.852 119.070 -0.187 0.000 2.389 356 H HA -0.118 4.436 4.556 -0.003 0.000 0.299 356 H C 2.270 177.587 175.328 -0.018 0.000 1.081 356 H CA 1.251 57.241 56.048 -0.097 0.000 1.345 356 H CB -0.353 29.391 29.762 -0.029 0.000 1.393 356 H HN 0.242 nan 8.280 nan 0.000 0.520 357 L N 1.132 122.448 121.223 0.155 0.000 2.027 357 L HA -0.006 4.333 4.340 -0.003 0.000 0.206 357 L C 2.580 179.526 176.870 0.126 0.000 1.074 357 L CA 1.790 56.735 54.840 0.176 0.000 0.745 357 L CB -0.848 41.387 42.059 0.294 0.000 0.898 357 L HN 0.156 nan 8.230 nan 0.000 0.433 358 A N -0.452 122.430 122.820 0.102 0.000 1.883 358 A HA -0.246 4.073 4.320 -0.003 0.000 0.217 358 A C 2.361 180.036 177.584 0.153 0.000 1.186 358 A CA 2.098 54.231 52.037 0.161 0.000 0.624 358 A CB -0.582 18.613 19.000 0.325 0.000 0.822 358 A HN 0.515 nan 8.150 nan 0.000 0.444 359 K N -0.534 119.899 120.400 0.055 0.000 2.097 359 K HA -0.049 4.270 4.320 -0.003 0.000 0.206 359 K C 2.312 178.979 176.600 0.113 0.000 1.049 359 K CA 1.023 57.361 56.287 0.084 0.000 0.933 359 K CB -0.305 32.182 32.500 -0.022 0.000 0.717 359 K HN 0.456 nan 8.250 nan 0.000 0.442 360 A N 1.719 124.596 122.820 0.095 0.000 1.902 360 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 360 A C 1.896 179.538 177.584 0.097 0.000 1.181 360 A CA 1.449 53.544 52.037 0.095 0.000 0.623 360 A CB -0.331 18.722 19.000 0.088 0.000 0.818 360 A HN 0.296 nan 8.150 nan 0.000 0.443 361 E N -0.158 120.100 120.200 0.096 0.000 2.051 361 E HA -0.147 4.202 4.350 -0.003 0.000 0.192 361 E C 1.986 178.641 176.600 0.092 0.000 0.991 361 E CA 1.224 57.663 56.400 0.065 0.000 0.799 361 E CB -0.305 29.426 29.700 0.053 0.000 0.748 361 E HN 0.625 nan 8.360 nan 0.000 0.449 362 L N 0.626 121.953 121.223 0.173 0.000 2.093 362 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 362 L C 2.579 179.681 176.870 0.388 0.000 1.085 362 L CA 1.115 56.140 54.840 0.308 0.000 0.755 362 L CB -0.522 41.764 42.059 0.378 0.000 0.904 362 L HN 0.157 nan 8.230 nan 0.000 0.435 363 T N -1.237 113.487 114.554 0.282 0.000 2.821 363 T HA -0.154 4.194 4.350 -0.003 0.000 0.267 363 T C 1.909 176.736 174.700 0.211 0.000 1.046 363 T CA 1.802 64.065 62.100 0.272 0.000 1.139 363 T CB -0.171 68.807 68.868 0.183 0.000 0.871 363 T HN 0.337 nan 8.240 nan 0.000 0.454 364 T N 1.687 116.322 114.554 0.135 0.000 2.777 364 T HA -0.044 4.304 4.350 -0.003 0.000 0.266 364 T C 2.173 176.909 174.700 0.059 0.000 1.040 364 T CA 0.733 62.880 62.100 0.077 0.000 1.141 364 T CB -0.471 68.418 68.868 0.035 0.000 0.868 364 T HN 0.124 nan 8.240 nan 0.000 0.444 365 V N 0.742 120.676 119.914 0.033 0.000 2.255 365 V HA -0.124 3.994 4.120 -0.003 0.000 0.247 365 V C 1.925 177.910 176.094 -0.181 0.000 1.051 365 V CA 1.705 63.954 62.300 -0.084 0.000 1.018 365 V CB -0.635 31.029 31.823 -0.266 0.000 0.641 365 V HN 0.485 nan 8.190 nan 0.000 0.445 366 F N 0.430 120.510 119.950 0.216 0.000 2.811 366 F HA 0.005 4.530 4.527 -0.003 0.000 0.301 366 F C 2.158 178.050 175.800 0.154 0.000 1.151 366 F CA 0.796 58.927 58.000 0.218 0.000 1.412 366 F CB -0.168 39.003 39.000 0.286 0.000 1.113 366 F HN 0.264 nan 8.300 nan 0.000 0.579 367 S N -2.880 112.951 115.700 0.218 0.000 2.539 367 S HA 0.124 4.592 4.470 -0.003 0.000 0.221 367 S C 1.132 175.774 174.600 0.071 0.000 0.987 367 S CA 0.329 58.617 58.200 0.147 0.000 0.929 367 S CB -0.054 63.223 63.200 0.127 0.000 0.832 367 S HN 0.149 nan 8.310 nan 0.000 0.492 368 T N 1.395 115.964 114.554 0.026 0.000 3.176 368 T HA 0.260 4.608 4.350 -0.003 0.000 0.259 368 T C 1.306 175.896 174.700 -0.183 0.000 0.978 368 T CA 0.295 62.354 62.100 -0.069 0.000 1.050 368 T CB -0.472 68.349 68.868 -0.079 0.000 1.136 368 T HN 0.184 nan 8.240 nan 0.000 0.465 369 L N 1.454 122.527 121.223 -0.250 0.000 2.010 369 L HA -0.179 4.159 4.340 -0.003 0.000 0.219 369 L C 1.784 178.338 176.870 -0.526 0.000 1.077 369 L CA 2.131 56.664 54.840 -0.513 0.000 0.773 369 L CB -0.860 40.809 42.059 -0.652 0.000 0.892 369 L HN 0.366 nan 8.230 nan 0.000 0.436 370 Y N -1.250 118.996 120.300 -0.090 0.000 2.583 370 Y HA -0.015 4.533 4.550 -0.003 0.000 0.293 370 Y C 2.403 178.267 175.900 -0.061 0.000 1.157 370 Y CA 0.372 58.448 58.100 -0.040 0.000 1.315 370 Y CB -0.199 38.259 38.460 -0.004 0.000 1.021 370 Y HN 0.343 nan 8.280 nan 0.000 0.536 371 Q N -0.098 119.690 119.800 -0.020 0.000 2.250 371 Q HA -0.068 4.270 4.340 -0.003 0.000 0.200 371 Q C 2.001 177.910 176.000 -0.152 0.000 0.941 371 Q CA 0.764 56.538 55.803 -0.047 0.000 0.872 371 Q CB 0.088 28.797 28.738 -0.049 0.000 0.965 371 Q HN 0.348 nan 8.270 nan 0.000 0.480 372 K N 0.132 120.332 120.400 -0.332 0.000 2.044 372 K HA -0.006 4.312 4.320 -0.003 0.000 0.204 372 K C 0.047 176.270 176.600 -0.630 0.000 1.049 372 K CA 0.894 56.811 56.287 -0.617 0.000 0.945 372 K CB 0.211 32.094 32.500 -1.029 0.000 0.724 372 K HN -0.009 nan 8.250 nan 0.000 0.440 373 F N 1.305 121.138 119.950 -0.195 0.000 2.449 373 F HA 0.314 4.839 4.527 -0.003 0.000 0.344 373 F C -1.826 173.959 175.800 -0.025 0.000 1.180 373 F CA -2.253 55.668 58.000 -0.133 0.000 1.209 373 F CB 1.689 40.526 39.000 -0.271 0.000 1.440 373 F HN 0.019 nan 8.300 nan 0.000 0.526 374 P HA -0.149 nan 4.420 nan 0.000 0.223 374 P C 0.268 177.687 177.300 0.199 0.000 1.144 374 P CA 1.412 64.620 63.100 0.179 0.000 0.783 374 P CB 0.358 32.124 31.700 0.111 0.000 0.771 375 D N -0.656 119.862 120.400 0.196 0.000 2.462 375 D HA 0.111 4.750 4.640 -0.003 0.000 0.221 375 D C 0.628 177.028 176.300 0.168 0.000 1.173 375 D CA -0.502 53.593 54.000 0.157 0.000 0.831 375 D CB 0.044 40.911 40.800 0.112 0.000 1.001 375 D HN 0.135 nan 8.370 nan 0.000 0.499 376 L N 1.536 122.889 121.223 0.217 0.000 2.540 376 L HA 0.015 4.353 4.340 -0.003 0.000 0.276 376 L C -0.101 176.868 176.870 0.166 0.000 1.212 376 L CA 0.785 55.728 54.840 0.172 0.000 0.893 376 L CB 0.166 42.275 42.059 0.084 0.000 1.138 376 L HN -0.233 nan 8.230 nan 0.000 0.491 377 K N 3.979 124.442 120.400 0.106 0.000 2.523 377 K HA 0.373 4.691 4.320 -0.003 0.000 0.257 377 K C -1.448 175.182 176.600 0.049 0.000 0.932 377 K CA -0.939 55.395 56.287 0.078 0.000 0.812 377 K CB 2.148 34.676 32.500 0.046 0.000 1.326 377 K HN 0.335 nan 8.250 nan 0.000 0.433 378 V N 2.068 122.008 119.914 0.044 0.000 2.485 378 V HA 0.007 4.125 4.120 -0.003 0.000 0.287 378 V C 1.124 177.219 176.094 0.001 0.000 1.022 378 V CA 0.168 62.480 62.300 0.021 0.000 1.067 378 V CB 0.812 32.644 31.823 0.015 0.000 0.967 378 V HN 0.922 nan 8.190 nan 0.000 0.479 379 A N 5.500 128.313 122.820 -0.012 0.000 2.346 379 A HA 0.484 4.802 4.320 -0.003 0.000 0.242 379 A C 0.354 177.924 177.584 -0.024 0.000 1.323 379 A CA 0.214 52.236 52.037 -0.025 0.000 0.940 379 A CB -0.610 18.366 19.000 -0.039 0.000 0.943 379 A HN 1.110 nan 8.150 nan 0.000 0.501 380 V N -5.008 114.894 119.914 -0.019 0.000 3.048 380 V HA 0.523 4.642 4.120 -0.003 0.000 0.303 380 V C -3.322 172.764 176.094 -0.013 0.000 1.214 380 V CA -2.681 59.608 62.300 -0.019 0.000 0.984 380 V CB 1.276 33.083 31.823 -0.026 0.000 1.054 380 V HN 0.060 nan 8.190 nan 0.000 0.430 381 P HA 0.273 nan 4.420 nan 0.000 0.265 381 P C 1.173 178.475 177.300 0.003 0.000 1.193 381 P CA 0.005 63.105 63.100 0.000 0.000 0.765 381 P CB 0.550 32.253 31.700 0.004 0.000 0.823 382 L N 1.931 123.159 121.223 0.008 0.000 2.189 382 L HA -0.168 4.170 4.340 -0.003 0.000 0.214 382 L C 2.225 179.126 176.870 0.052 0.000 1.097 382 L CA 1.862 56.713 54.840 0.018 0.000 0.764 382 L CB -0.936 41.131 42.059 0.014 0.000 0.900 382 L HN 0.590 nan 8.230 nan 0.000 0.436 383 G N -0.836 107.994 108.800 0.050 0.000 2.920 383 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.208 383 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.208 383 G C 1.444 176.388 174.900 0.074 0.000 1.159 383 G CA -0.037 45.108 45.100 0.074 0.000 0.784 383 G HN 0.292 nan 8.290 nan 0.000 0.535 384 K N -0.187 120.238 120.400 0.041 0.000 2.374 384 K HA 0.302 4.620 4.320 -0.003 0.000 0.202 384 K C 0.286 176.879 176.600 -0.012 0.000 1.040 384 K CA -0.458 55.843 56.287 0.024 0.000 1.085 384 K CB 0.570 33.074 32.500 0.007 0.000 0.873 384 K HN 0.229 nan 8.250 nan 0.000 0.539 385 I N 2.524 123.065 120.570 -0.048 0.000 2.752 385 I HA -0.146 4.022 4.170 -0.003 0.000 0.289 385 I C 0.450 176.401 176.117 -0.278 0.000 1.197 385 I CA 0.086 61.253 61.300 -0.222 0.000 1.432 385 I CB 0.094 37.845 38.000 -0.415 0.000 1.359 385 I HN 0.068 nan 8.210 nan 0.000 0.571 386 N N 6.764 125.315 118.700 -0.249 0.000 2.415 386 N HA 0.153 4.891 4.740 -0.003 0.000 0.250 386 N C -0.980 174.406 175.510 -0.208 0.000 1.127 386 N CA 0.150 53.113 53.050 -0.146 0.000 0.945 386 N CB 0.102 38.539 38.487 -0.084 0.000 1.196 386 N HN 0.238 nan 8.380 nan 0.000 0.499 387 Y N 0.105 120.403 120.300 -0.002 0.000 2.408 387 Y HA 0.283 4.832 4.550 -0.003 0.000 0.324 387 Y C 1.587 177.482 175.900 -0.009 0.000 1.302 387 Y CA -0.732 57.365 58.100 -0.006 0.000 1.384 387 Y CB 0.575 39.035 38.460 0.000 0.000 1.367 387 Y HN 0.339 nan 8.280 nan 0.000 0.525 388 T N -0.823 113.844 114.554 0.189 0.000 2.828 388 T HA 0.288 4.637 4.350 -0.003 0.000 0.290 388 T C -2.630 172.112 174.700 0.069 0.000 1.019 388 T CA -1.908 60.244 62.100 0.087 0.000 1.031 388 T CB 0.473 69.376 68.868 0.058 0.000 1.001 388 T HN 0.220 nan 8.240 nan 0.000 0.531 389 P HA 0.072 nan 4.420 nan 0.000 0.262 389 P C 0.705 178.005 177.300 0.000 0.000 1.182 389 P CA -0.316 62.792 63.100 0.013 0.000 0.761 389 P CB 0.177 31.874 31.700 -0.004 0.000 0.795 390 L N 3.061 124.280 121.223 -0.006 0.000 2.189 390 L HA -0.201 4.138 4.340 -0.003 0.000 0.214 390 L C 1.770 178.616 176.870 -0.039 0.000 1.097 390 L CA 1.836 56.660 54.840 -0.026 0.000 0.764 390 L CB -1.267 40.774 42.059 -0.030 0.000 0.900 390 L HN 0.500 nan 8.230 nan 0.000 0.436 391 N N -1.042 117.632 118.700 -0.044 0.000 2.383 391 N HA -0.029 4.709 4.740 -0.003 0.000 0.192 391 N C 0.544 176.002 175.510 -0.086 0.000 1.141 391 N CA 0.206 53.213 53.050 -0.072 0.000 0.851 391 N CB 0.148 38.594 38.487 -0.067 0.000 0.976 391 N HN 0.258 nan 8.380 nan 0.000 0.465 392 R N -0.318 120.148 120.500 -0.056 0.000 2.919 392 R HA 0.275 4.613 4.340 -0.003 0.000 0.260 392 R C -0.723 175.559 176.300 -0.030 0.000 1.067 392 R CA -0.866 55.203 56.100 -0.050 0.000 1.003 392 R CB 0.941 31.221 30.300 -0.033 0.000 1.192 392 R HN 0.078 nan 8.270 nan 0.000 0.488 393 D N 0.834 121.221 120.400 -0.022 0.000 2.406 393 D HA -0.052 4.587 4.640 -0.003 0.000 0.234 393 D C -0.332 175.977 176.300 0.014 0.000 1.196 393 D CA 0.381 54.381 54.000 -0.001 0.000 0.881 393 D CB 0.909 41.705 40.800 -0.006 0.000 1.205 393 D HN 0.019 nan 8.370 nan 0.000 0.453 394 V N 0.722 120.655 119.914 0.031 0.000 2.811 394 V HA 0.573 4.691 4.120 -0.003 0.000 0.302 394 V C 0.609 176.731 176.094 0.046 0.000 1.063 394 V CA 0.910 63.237 62.300 0.045 0.000 1.088 394 V CB 0.791 32.658 31.823 0.073 0.000 0.982 394 V HN 0.717 nan 8.190 nan 0.000 0.485 395 G N 5.220 114.072 108.800 0.087 0.000 2.349 395 G HA2 0.423 4.381 3.960 -0.003 0.000 0.294 395 G HA3 0.423 4.381 3.960 -0.003 0.000 0.294 395 G C -1.848 173.129 174.900 0.128 0.000 1.380 395 G CA -0.724 44.419 45.100 0.071 0.000 0.811 395 G HN 0.756 nan 8.290 nan 0.000 0.519 396 I N 0.683 121.272 120.570 0.033 0.000 2.498 396 I HA 0.287 4.455 4.170 -0.003 0.000 0.290 396 I C 1.073 177.162 176.117 -0.047 0.000 1.032 396 I CA -0.846 60.421 61.300 -0.054 0.000 1.073 396 I CB 2.293 40.211 38.000 -0.138 0.000 1.251 396 I HN 0.293 nan 8.210 nan 0.000 0.426 397 V N 3.898 123.779 119.914 -0.054 0.000 2.283 397 V HA -0.092 4.027 4.120 -0.003 0.000 0.243 397 V C 0.478 176.545 176.094 -0.045 0.000 1.039 397 V CA 1.559 63.837 62.300 -0.037 0.000 1.016 397 V CB -0.443 31.364 31.823 -0.027 0.000 0.650 397 V HN 0.904 nan 8.190 nan 0.000 0.449 398 D N -1.314 119.048 120.400 -0.065 0.000 2.661 398 D HA 0.398 5.036 4.640 -0.003 0.000 0.228 398 D C -1.520 174.737 176.300 -0.071 0.000 1.210 398 D CA -0.563 53.406 54.000 -0.052 0.000 0.826 398 D CB 2.862 43.639 40.800 -0.038 0.000 1.542 398 D HN 0.054 nan 8.370 nan 0.000 0.447 399 L N 1.462 122.658 121.223 -0.045 0.000 2.485 399 L HA 0.378 4.717 4.340 -0.003 0.000 0.260 399 L C -2.877 173.982 176.870 -0.019 0.000 0.998 399 L CA -1.409 53.405 54.840 -0.044 0.000 0.883 399 L CB 1.795 43.837 42.059 -0.028 0.000 1.196 399 L HN 0.148 nan 8.230 nan 0.000 0.443 400 P HA 0.282 nan 4.420 nan 0.000 0.271 400 P C -0.987 176.309 177.300 -0.008 0.000 1.220 400 P CA 0.017 63.107 63.100 -0.017 0.000 0.768 400 P CB 1.021 32.705 31.700 -0.027 0.000 0.848 401 V N 1.432 121.348 119.914 0.005 0.000 3.130 401 V HA 0.830 4.949 4.120 -0.003 0.000 0.310 401 V C -0.587 175.501 176.094 -0.011 0.000 1.158 401 V CA -1.290 61.022 62.300 0.020 0.000 1.029 401 V CB 1.997 33.853 31.823 0.055 0.000 1.057 401 V HN 0.404 nan 8.190 nan 0.000 0.436 402 I N 0.272 120.823 120.570 -0.033 0.000 2.865 402 I HA 1.011 5.179 4.170 -0.003 0.000 0.302 402 I C -0.648 175.394 176.117 -0.125 0.000 1.140 402 I CA -0.730 60.442 61.300 -0.214 0.000 1.021 402 I CB 1.996 39.882 38.000 -0.190 0.000 1.233 402 I HN 0.928 nan 8.210 nan 0.000 0.427 403 F N 0.000 119.815 119.950 -0.226 0.000 2.286 403 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 403 F CA 0.000 57.855 58.000 -0.243 0.000 1.383 403 F CB 0.000 38.649 39.000 -0.585 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574