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 2buf_1_F DATA FIRST_RESID 2 DATA SEQUENCE TLSRDDAAQV AKVLSEALPY IRRFVGKTLV IKYGGNAMES EELKAGFARD DATA SEQUENCE VVLMKAVGIN PVVVHGGGPQ IGDLLKRLSI ESHFIDGMRV TDAATMDVVE DATA SEQUENCE MVLGGQVNKD IVNLINRHGG SAIGLTGKDA ELIRAKKLTV TRQXXXXXXP DATA SEQUENCE EIIDIGHVGE VTGVNVGLLN MLVKGDFIPV IAPIGVGSNG ESYNINADLV DATA SEQUENCE AGKVAEALKA EKLMLLTNIA GLMDKQGQVL TGLSTEQVNE LIADGTIYGG DATA SEQUENCE MLPKIRCALE AVQGGVTSAH IIDGRVPNAV LLEIFTDSGV GTLISNRK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.005 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 L N 2.677 123.896 121.223 -0.006 0.000 2.769 3 L HA 0.444 4.783 4.340 -0.001 0.000 0.240 3 L C 1.539 178.405 176.870 -0.006 0.000 1.163 3 L CA 1.364 56.200 54.840 -0.007 0.000 0.962 3 L CB -0.362 41.691 42.059 -0.010 0.000 1.258 3 L HN 1.197 nan 8.230 nan 0.000 0.513 4 S N -0.904 114.793 115.700 -0.005 0.000 3.665 4 S HA -0.434 4.035 4.470 -0.001 0.000 0.601 4 S C 1.419 176.016 174.600 -0.006 0.000 2.488 4 S CA 2.102 60.300 58.200 -0.005 0.000 4.101 4 S CB -1.195 62.003 63.200 -0.003 0.000 0.503 4 S HN 0.724 nan 8.310 nan 0.000 0.989 5 R N 0.789 121.286 120.500 -0.005 0.000 1.852 5 R HA 0.470 4.809 4.340 -0.001 0.000 0.161 5 R C 2.831 179.127 176.300 -0.006 0.000 1.756 5 R CA 2.239 58.336 56.100 -0.006 0.000 1.480 5 R CB -1.973 28.324 30.300 -0.005 0.000 0.995 5 R HN 1.504 nan 8.270 nan 0.000 0.490 6 D N 1.797 122.194 120.400 -0.005 0.000 2.191 6 D HA -0.308 4.331 4.640 -0.001 0.000 0.190 6 D C 1.673 177.969 176.300 -0.007 0.000 1.007 6 D CA 1.912 55.909 54.000 -0.006 0.000 0.865 6 D CB -0.870 39.927 40.800 -0.004 0.000 0.929 6 D HN 0.662 nan 8.370 nan 0.000 0.447 7 D N 0.176 120.572 120.400 -0.006 0.000 2.158 7 D HA -0.044 4.595 4.640 -0.001 0.000 0.197 7 D C 2.554 178.847 176.300 -0.011 0.000 0.995 7 D CA 1.597 55.592 54.000 -0.007 0.000 0.846 7 D CB -0.669 40.127 40.800 -0.006 0.000 0.941 7 D HN 0.599 nan 8.370 nan 0.000 0.456 8 A N 1.422 124.235 122.820 -0.011 0.000 1.873 8 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 8 A C 2.417 179.992 177.584 -0.015 0.000 1.193 8 A CA 2.751 54.780 52.037 -0.013 0.000 0.629 8 A CB -1.018 17.975 19.000 -0.012 0.000 0.826 8 A HN 0.258 nan 8.150 nan 0.000 0.447 9 A N -1.331 121.481 122.820 -0.013 0.000 1.986 9 A HA -0.258 4.062 4.320 -0.001 0.000 0.220 9 A C 2.144 179.719 177.584 -0.015 0.000 1.171 9 A CA 2.414 54.443 52.037 -0.014 0.000 0.640 9 A CB -0.490 18.503 19.000 -0.011 0.000 0.811 9 A HN 0.610 nan 8.150 nan 0.000 0.451 10 Q N -0.633 119.159 119.800 -0.014 0.000 2.008 10 Q HA -0.026 4.313 4.340 -0.001 0.000 0.196 10 Q C 1.943 177.930 176.000 -0.022 0.000 0.973 10 Q CA 1.872 57.666 55.803 -0.015 0.000 0.826 10 Q CB -0.695 28.037 28.738 -0.011 0.000 0.894 10 Q HN 0.247 nan 8.270 nan 0.000 0.439 11 V N 1.040 120.939 119.914 -0.024 0.000 2.453 11 V HA -0.333 3.786 4.120 -0.001 0.000 0.252 11 V C 2.188 178.257 176.094 -0.042 0.000 1.068 11 V CA 1.926 64.205 62.300 -0.034 0.000 1.070 11 V CB -1.083 30.722 31.823 -0.030 0.000 0.664 11 V HN 0.538 nan 8.190 nan 0.000 0.461 12 A N 0.503 123.303 122.820 -0.034 0.000 1.902 12 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 12 A C 2.262 179.822 177.584 -0.041 0.000 1.181 12 A CA 2.209 54.224 52.037 -0.037 0.000 0.623 12 A CB -0.452 18.531 19.000 -0.029 0.000 0.818 12 A HN 0.733 nan 8.150 nan 0.000 0.443 13 K N 0.154 120.533 120.400 -0.035 0.000 2.062 13 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 13 K C 1.459 178.033 176.600 -0.043 0.000 1.051 13 K CA 1.811 58.077 56.287 -0.035 0.000 0.941 13 K CB -0.581 31.904 32.500 -0.024 0.000 0.719 13 K HN 0.394 nan 8.250 nan 0.000 0.440 14 V N -0.836 119.050 119.914 -0.045 0.000 3.306 14 V HA 0.065 4.184 4.120 -0.001 0.000 0.264 14 V C 1.986 178.023 176.094 -0.095 0.000 1.149 14 V CA 0.505 62.773 62.300 -0.054 0.000 1.143 14 V CB -0.544 31.254 31.823 -0.042 0.000 0.767 14 V HN 0.217 nan 8.190 nan 0.000 0.476 15 L N 1.429 122.594 121.223 -0.097 0.000 2.127 15 L HA -0.038 4.302 4.340 -0.001 0.000 0.203 15 L C 2.988 179.786 176.870 -0.120 0.000 1.080 15 L CA 1.497 56.259 54.840 -0.130 0.000 0.768 15 L CB -0.509 41.490 42.059 -0.100 0.000 0.924 15 L HN 0.577 nan 8.230 nan 0.000 0.444 16 S N -0.255 115.390 115.700 -0.091 0.000 2.343 16 S HA -0.252 4.217 4.470 -0.001 0.000 0.219 16 S C 1.721 176.252 174.600 -0.115 0.000 1.033 16 S CA 1.247 59.394 58.200 -0.090 0.000 1.014 16 S CB -0.517 62.641 63.200 -0.070 0.000 0.915 16 S HN 0.368 nan 8.310 nan 0.000 0.435 17 E N 1.824 121.963 120.200 -0.102 0.000 2.055 17 E HA -0.218 4.131 4.350 -0.001 0.000 0.209 17 E C 2.403 178.896 176.600 -0.177 0.000 1.036 17 E CA 1.411 57.740 56.400 -0.118 0.000 0.849 17 E CB -0.582 29.090 29.700 -0.047 0.000 0.767 17 E HN 0.695 nan 8.360 nan 0.000 0.461 18 A N 0.603 123.352 122.820 -0.119 0.000 2.084 18 A HA -0.194 4.125 4.320 -0.001 0.000 0.221 18 A C 2.103 179.623 177.584 -0.107 0.000 1.161 18 A CA 1.067 53.041 52.037 -0.105 0.000 0.653 18 A CB -0.607 18.209 19.000 -0.306 0.000 0.802 18 A HN 0.205 nan 8.150 nan 0.000 0.457 19 L N -0.784 120.358 121.223 -0.134 0.000 1.989 19 L HA -0.151 4.188 4.340 -0.001 0.000 0.211 19 L C -0.300 176.513 176.870 -0.095 0.000 1.071 19 L CA 1.808 56.594 54.840 -0.091 0.000 0.749 19 L CB -1.280 40.725 42.059 -0.090 0.000 0.890 19 L HN 0.207 nan 8.230 nan 0.000 0.431 20 P HA -0.210 nan 4.420 nan 0.000 0.216 20 P C 1.269 178.467 177.300 -0.170 0.000 1.150 20 P CA 1.566 64.525 63.100 -0.234 0.000 0.843 20 P CB -0.051 31.431 31.700 -0.363 0.000 0.787 21 Y N -1.196 119.119 120.300 0.025 0.000 2.145 21 Y HA -0.175 4.374 4.550 -0.001 0.000 0.286 21 Y C 2.364 178.334 175.900 0.117 0.000 1.145 21 Y CA 0.429 58.578 58.100 0.083 0.000 1.148 21 Y CB -0.741 37.831 38.460 0.187 0.000 0.981 21 Y HN -0.126 nan 8.280 nan 0.000 0.507 22 I N -0.074 120.680 120.570 0.308 0.000 2.127 22 I HA -0.362 3.808 4.170 -0.001 0.000 0.241 22 I C 2.437 178.633 176.117 0.131 0.000 1.075 22 I CA 1.245 62.730 61.300 0.308 0.000 1.334 22 I CB -0.470 37.669 38.000 0.231 0.000 1.040 22 I HN 0.234 nan 8.210 nan 0.000 0.405 23 R N 0.820 121.333 120.500 0.023 0.000 2.140 23 R HA -0.242 4.097 4.340 -0.001 0.000 0.250 23 R C 2.287 178.508 176.300 -0.131 0.000 1.150 23 R CA 1.623 57.700 56.100 -0.039 0.000 0.966 23 R CB -0.828 29.434 30.300 -0.062 0.000 0.869 23 R HN 0.468 nan 8.270 nan 0.000 0.445 24 R N -0.160 120.163 120.500 -0.295 0.000 2.162 24 R HA -0.200 4.139 4.340 -0.001 0.000 0.245 24 R C 2.080 178.038 176.300 -0.569 0.000 1.129 24 R CA 2.311 58.044 56.100 -0.611 0.000 0.940 24 R CB -0.568 28.923 30.300 -1.349 0.000 0.875 24 R HN 0.281 nan 8.270 nan 0.000 0.437 25 F N 0.304 120.290 119.950 0.061 0.000 2.773 25 F HA 0.134 4.660 4.527 -0.002 0.000 0.304 25 F C 0.552 176.369 175.800 0.029 0.000 1.129 25 F CA -0.577 57.446 58.000 0.038 0.000 1.378 25 F CB 0.200 39.218 39.000 0.030 0.000 1.095 25 F HN -0.220 nan 8.300 nan 0.000 0.565 26 V N 1.374 121.352 119.914 0.107 0.000 2.529 26 V HA 0.283 4.402 4.120 -0.001 0.000 0.292 26 V C 1.246 177.377 176.094 0.063 0.000 1.028 26 V CA 1.033 63.381 62.300 0.080 0.000 1.074 26 V CB 0.274 32.121 31.823 0.039 0.000 0.958 26 V HN 0.684 nan 8.190 nan 0.000 0.481 27 G N 4.078 112.914 108.800 0.061 0.000 2.268 27 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.240 27 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.240 27 G C 0.340 175.275 174.900 0.059 0.000 1.010 27 G CA -0.070 45.059 45.100 0.047 0.000 0.618 27 G HN 0.546 nan 8.290 nan 0.000 0.516 28 K N 1.314 121.769 120.400 0.092 0.000 2.168 28 K HA 0.582 4.901 4.320 -0.001 0.000 0.258 28 K C 0.223 176.869 176.600 0.077 0.000 1.010 28 K CA 0.020 56.370 56.287 0.104 0.000 0.929 28 K CB 0.678 33.290 32.500 0.188 0.000 0.998 28 K HN 0.181 nan 8.250 nan 0.000 0.479 29 T N 1.899 116.488 114.554 0.058 0.000 2.867 29 T HA 0.543 4.892 4.350 -0.001 0.000 0.282 29 T C -0.044 174.662 174.700 0.010 0.000 1.000 29 T CA -0.656 61.464 62.100 0.032 0.000 1.042 29 T CB 0.605 69.492 68.868 0.031 0.000 0.973 29 T HN 0.236 nan 8.240 nan 0.000 0.465 30 L N 2.939 124.152 121.223 -0.017 0.000 2.415 30 L HA 0.444 4.783 4.340 -0.001 0.000 0.268 30 L C -0.578 176.277 176.870 -0.024 0.000 0.984 30 L CA -1.045 53.762 54.840 -0.055 0.000 0.853 30 L CB 1.718 43.700 42.059 -0.128 0.000 1.215 30 L HN 0.348 nan 8.230 nan 0.000 0.419 31 V N 4.838 124.747 119.914 -0.008 0.000 2.455 31 V HA 0.316 4.435 4.120 -0.001 0.000 0.273 31 V C 0.266 176.376 176.094 0.027 0.000 1.045 31 V CA 0.169 62.480 62.300 0.018 0.000 0.976 31 V CB 1.378 33.211 31.823 0.018 0.000 0.993 31 V HN 0.474 nan 8.190 nan 0.000 0.475 32 I N 5.642 126.257 120.570 0.075 0.000 2.406 32 I HA 0.438 4.608 4.170 -0.001 0.000 0.290 32 I C 0.035 176.234 176.117 0.137 0.000 0.999 32 I CA -0.627 60.747 61.300 0.124 0.000 1.124 32 I CB 1.689 39.828 38.000 0.232 0.000 1.289 32 I HN 0.394 nan 8.210 nan 0.000 0.441 33 K N 5.913 126.362 120.400 0.081 0.000 2.253 33 K HA 0.157 4.476 4.320 -0.001 0.000 0.277 33 K C -0.647 175.952 176.600 -0.002 0.000 1.053 33 K CA -0.091 56.216 56.287 0.034 0.000 0.892 33 K CB 1.076 33.572 32.500 -0.007 0.000 1.102 33 K HN 0.622 nan 8.250 nan 0.000 0.469 34 Y N 3.168 123.362 120.300 -0.177 0.000 2.472 34 Y HA 0.249 4.798 4.550 -0.001 0.000 0.288 34 Y C 0.997 176.745 175.900 -0.255 0.000 1.154 34 Y CA 0.656 58.527 58.100 -0.381 0.000 1.238 34 Y CB -0.169 37.753 38.460 -0.898 0.000 1.287 34 Y HN 0.693 nan 8.280 nan 0.000 0.524 35 G N 1.455 110.048 108.800 -0.346 0.000 2.150 35 G HA2 0.344 4.303 3.960 -0.001 0.000 0.250 35 G HA3 0.344 4.303 3.960 -0.001 0.000 0.250 35 G C 0.161 174.867 174.900 -0.323 0.000 1.179 35 G CA 0.635 45.542 45.100 -0.322 0.000 0.934 35 G HN 0.754 nan 8.290 nan 0.000 0.453 36 G N 1.410 110.002 108.800 -0.347 0.000 2.793 36 G HA2 0.352 4.311 3.960 -0.001 0.000 0.248 36 G HA3 0.352 4.311 3.960 -0.001 0.000 0.248 36 G C 0.437 175.253 174.900 -0.140 0.000 1.198 36 G CA -0.253 44.715 45.100 -0.221 0.000 0.865 36 G HN 0.504 nan 8.290 nan 0.000 0.534 37 N N -0.092 118.543 118.700 -0.108 0.000 2.284 37 N HA 0.102 4.841 4.740 -0.001 0.000 0.210 37 N C 2.440 177.917 175.510 -0.055 0.000 1.029 37 N CA 0.510 53.524 53.050 -0.061 0.000 1.039 37 N CB -0.079 38.385 38.487 -0.038 0.000 1.268 37 N HN 0.437 nan 8.380 nan 0.000 0.546 38 A N 1.654 124.446 122.820 -0.046 0.000 1.997 38 A HA -0.204 4.115 4.320 -0.001 0.000 0.221 38 A C 2.210 179.778 177.584 -0.028 0.000 1.172 38 A CA 1.771 53.790 52.037 -0.029 0.000 0.645 38 A CB -0.871 18.114 19.000 -0.025 0.000 0.813 38 A HN 0.338 nan 8.150 nan 0.000 0.454 39 M N -1.248 118.309 119.600 -0.071 0.000 2.267 39 M HA -0.156 4.324 4.480 -0.001 0.000 0.263 39 M C 1.567 177.878 176.300 0.020 0.000 1.063 39 M CA 1.463 56.724 55.300 -0.065 0.000 1.090 39 M CB -0.209 32.209 32.600 -0.304 0.000 1.392 39 M HN 0.359 nan 8.290 nan 0.000 0.422 40 E N 1.084 121.279 120.200 -0.008 0.000 2.428 40 E HA -0.028 4.321 4.350 -0.001 0.000 0.199 40 E C 0.368 176.991 176.600 0.039 0.000 1.172 40 E CA -0.084 56.332 56.400 0.027 0.000 0.941 40 E CB -0.240 29.462 29.700 0.002 0.000 1.001 40 E HN 0.286 nan 8.360 nan 0.000 0.501 41 S N -0.848 114.882 115.700 0.049 0.000 2.617 41 S HA 0.133 4.602 4.470 -0.001 0.000 0.269 41 S C 1.120 175.755 174.600 0.057 0.000 1.292 41 S CA -0.576 57.651 58.200 0.045 0.000 1.010 41 S CB 1.472 64.699 63.200 0.045 0.000 0.944 41 S HN 0.164 nan 8.310 nan 0.000 0.536 42 E N 1.441 121.668 120.200 0.045 0.000 2.021 42 E HA -0.046 4.303 4.350 -0.001 0.000 0.189 42 E C 1.903 178.536 176.600 0.055 0.000 0.980 42 E CA 1.745 58.171 56.400 0.044 0.000 0.803 42 E CB -0.543 29.175 29.700 0.030 0.000 0.766 42 E HN 0.884 nan 8.360 nan 0.000 0.449 43 E N -0.401 119.830 120.200 0.051 0.000 2.164 43 E HA -0.267 4.082 4.350 -0.001 0.000 0.206 43 E C 1.883 178.526 176.600 0.072 0.000 1.032 43 E CA 1.580 58.013 56.400 0.055 0.000 0.832 43 E CB -0.238 29.490 29.700 0.045 0.000 0.742 43 E HN 0.243 nan 8.360 nan 0.000 0.460 44 L N 0.859 122.131 121.223 0.082 0.000 2.313 44 L HA -0.023 4.316 4.340 -0.001 0.000 0.214 44 L C 2.147 179.105 176.870 0.147 0.000 1.119 44 L CA 1.568 56.474 54.840 0.110 0.000 0.809 44 L CB -0.285 41.839 42.059 0.108 0.000 0.933 44 L HN 0.014 nan 8.230 nan 0.000 0.449 45 K N -0.875 119.600 120.400 0.126 0.000 2.062 45 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 45 K C 2.025 178.669 176.600 0.073 0.000 1.051 45 K CA 1.054 57.396 56.287 0.092 0.000 0.941 45 K CB -0.103 32.434 32.500 0.061 0.000 0.719 45 K HN 0.357 nan 8.250 nan 0.000 0.440 46 A N 0.650 123.526 122.820 0.093 0.000 1.972 46 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 46 A C 2.232 179.928 177.584 0.185 0.000 1.169 46 A CA 1.830 53.962 52.037 0.158 0.000 0.635 46 A CB -1.004 18.108 19.000 0.187 0.000 0.810 46 A HN 0.533 nan 8.150 nan 0.000 0.446 47 G N -1.511 107.365 108.800 0.127 0.000 2.422 47 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.218 47 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.218 47 G C 1.394 176.338 174.900 0.073 0.000 1.140 47 G CA 1.069 46.221 45.100 0.087 0.000 0.775 47 G HN 0.514 nan 8.290 nan 0.000 0.545 48 F N 2.228 122.152 119.950 -0.044 0.000 2.163 48 F HA 0.220 4.746 4.527 -0.001 0.000 0.297 48 F C 2.724 178.464 175.800 -0.101 0.000 1.094 48 F CA 1.089 59.022 58.000 -0.113 0.000 1.290 48 F CB -0.216 38.581 39.000 -0.338 0.000 1.017 48 F HN 0.206 nan 8.300 nan 0.000 0.483 49 A N 0.618 123.413 122.820 -0.042 0.000 1.883 49 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 49 A C 2.377 179.957 177.584 -0.008 0.000 1.186 49 A CA 1.847 53.857 52.037 -0.045 0.000 0.624 49 A CB -0.870 18.154 19.000 0.041 0.000 0.822 49 A HN 0.439 nan 8.150 nan 0.000 0.444 50 R N -0.442 120.112 120.500 0.090 0.000 2.070 50 R HA -0.157 4.182 4.340 -0.001 0.000 0.233 50 R C 1.741 177.964 176.300 -0.128 0.000 1.137 50 R CA 1.785 57.853 56.100 -0.053 0.000 0.945 50 R CB -0.381 29.807 30.300 -0.187 0.000 0.845 50 R HN 0.489 nan 8.270 nan 0.000 0.430 51 D N -0.250 120.044 120.400 -0.175 0.000 2.172 51 D HA -0.169 4.470 4.640 -0.001 0.000 0.196 51 D C 1.841 177.974 176.300 -0.279 0.000 0.999 51 D CA 1.164 55.033 54.000 -0.217 0.000 0.856 51 D CB -0.236 40.416 40.800 -0.246 0.000 0.934 51 D HN 0.102 nan 8.370 nan 0.000 0.453 52 V N 0.326 119.997 119.914 -0.405 0.000 2.453 52 V HA -0.158 3.961 4.120 -0.001 0.000 0.247 52 V C 2.549 178.537 176.094 -0.178 0.000 1.048 52 V CA 0.777 62.865 62.300 -0.353 0.000 1.049 52 V CB -0.085 31.445 31.823 -0.487 0.000 0.672 52 V HN 0.062 nan 8.190 nan 0.000 0.457 53 V N -0.415 119.424 119.914 -0.125 0.000 2.358 53 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 53 V C 2.364 178.426 176.094 -0.054 0.000 1.047 53 V CA 1.932 64.196 62.300 -0.060 0.000 1.035 53 V CB -0.491 31.323 31.823 -0.015 0.000 0.658 53 V HN 0.480 nan 8.190 nan 0.000 0.452 54 L N -0.585 120.600 121.223 -0.063 0.000 2.042 54 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 54 L C 2.335 179.196 176.870 -0.015 0.000 1.076 54 L CA 2.087 56.910 54.840 -0.028 0.000 0.749 54 L CB -0.438 41.609 42.059 -0.019 0.000 0.893 54 L HN 0.248 nan 8.230 nan 0.000 0.432 55 M N -1.297 118.268 119.600 -0.059 0.000 2.159 55 M HA -0.236 4.243 4.480 -0.001 0.000 0.263 55 M C 2.247 178.536 176.300 -0.019 0.000 1.063 55 M CA 1.685 56.956 55.300 -0.048 0.000 1.110 55 M CB -0.336 32.199 32.600 -0.109 0.000 1.374 55 M HN 0.072 nan 8.290 nan 0.000 0.411 56 K N 0.929 121.309 120.400 -0.034 0.000 2.026 56 K HA -0.044 4.275 4.320 -0.001 0.000 0.208 56 K C 1.863 178.457 176.600 -0.010 0.000 1.048 56 K CA 1.839 58.113 56.287 -0.022 0.000 0.929 56 K CB -0.597 31.883 32.500 -0.033 0.000 0.713 56 K HN 0.243 nan 8.250 nan 0.000 0.439 57 A N 0.118 122.933 122.820 -0.008 0.000 1.883 57 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 57 A C 2.220 179.813 177.584 0.015 0.000 1.186 57 A CA 1.995 54.031 52.037 -0.001 0.000 0.624 57 A CB -0.933 18.067 19.000 0.000 0.000 0.822 57 A HN 0.136 nan 8.150 nan 0.000 0.444 58 V N -0.765 119.170 119.914 0.035 0.000 3.330 58 V HA 0.105 4.224 4.120 -0.001 0.000 0.273 58 V C 1.890 178.019 176.094 0.058 0.000 1.179 58 V CA 1.549 63.886 62.300 0.061 0.000 1.174 58 V CB -0.833 31.056 31.823 0.111 0.000 0.794 58 V HN 1.164 nan 8.190 nan 0.000 0.527 59 G N -0.157 108.667 108.800 0.039 0.000 2.238 59 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 59 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 59 G C 0.104 175.033 174.900 0.047 0.000 0.996 59 G CA -0.054 45.069 45.100 0.039 0.000 0.632 59 G HN 0.455 nan 8.290 nan 0.000 0.503 60 I N 1.896 122.500 120.570 0.056 0.000 2.581 60 I HA 0.318 4.487 4.170 -0.001 0.000 0.288 60 I C -0.348 175.782 176.117 0.021 0.000 1.047 60 I CA -0.832 60.501 61.300 0.055 0.000 1.374 60 I CB 0.919 38.950 38.000 0.051 0.000 1.423 60 I HN 0.004 nan 8.210 nan 0.000 0.549 61 N N 7.154 125.868 118.700 0.022 0.000 2.457 61 N HA 0.353 5.092 4.740 -0.001 0.000 0.250 61 N C -2.567 172.945 175.510 0.003 0.000 0.982 61 N CA -1.417 51.641 53.050 0.013 0.000 0.941 61 N CB 1.101 39.603 38.487 0.025 0.000 1.120 61 N HN 0.294 nan 8.380 nan 0.000 0.505 62 P HA 0.307 nan 4.420 nan 0.000 0.292 62 P C -0.754 176.558 177.300 0.021 0.000 1.283 62 P CA -0.532 62.560 63.100 -0.014 0.000 0.835 62 P CB 1.838 33.506 31.700 -0.053 0.000 1.017 63 V N 3.791 123.727 119.914 0.036 0.000 2.407 63 V HA 0.224 4.343 4.120 -0.001 0.000 0.291 63 V C 0.176 176.323 176.094 0.088 0.000 1.018 63 V CA -0.741 61.594 62.300 0.057 0.000 0.842 63 V CB 2.094 33.944 31.823 0.046 0.000 0.996 63 V HN 0.272 nan 8.190 nan 0.000 0.426 64 V N 5.839 125.824 119.914 0.119 0.000 2.394 64 V HA 0.483 4.602 4.120 -0.001 0.000 0.282 64 V C -0.132 176.049 176.094 0.146 0.000 1.031 64 V CA -0.527 61.883 62.300 0.182 0.000 0.881 64 V CB 1.803 33.781 31.823 0.259 0.000 0.982 64 V HN 0.589 nan 8.190 nan 0.000 0.451 65 V N 5.582 125.570 119.914 0.122 0.000 2.378 65 V HA 0.457 4.576 4.120 -0.001 0.000 0.288 65 V C -0.389 175.740 176.094 0.059 0.000 1.016 65 V CA -0.639 61.683 62.300 0.037 0.000 0.840 65 V CB 1.391 33.214 31.823 -0.000 0.000 0.994 65 V HN 1.135 nan 8.190 nan 0.000 0.431 66 H N 2.320 121.415 119.070 0.042 0.000 2.573 66 H HA 0.916 5.471 4.556 -0.001 0.000 0.351 66 H C 0.281 175.608 175.328 -0.002 0.000 1.163 66 H CA -0.059 56.011 56.048 0.038 0.000 1.205 66 H CB 2.137 31.944 29.762 0.075 0.000 1.605 66 H HN 0.563 nan 8.280 nan 0.000 0.525 67 G N 0.308 109.164 108.800 0.093 0.000 2.887 67 G HA2 0.461 4.420 3.960 -0.001 0.000 0.210 67 G HA3 0.461 4.420 3.960 -0.001 0.000 0.210 67 G C 0.373 175.334 174.900 0.101 0.000 1.964 67 G CA -0.612 44.502 45.100 0.022 0.000 0.738 67 G HN 1.269 nan 8.290 nan 0.000 0.790 68 G N -0.750 108.051 108.800 0.002 0.000 2.912 68 G HA2 0.381 4.340 3.960 -0.001 0.000 0.246 68 G HA3 0.381 4.340 3.960 -0.001 0.000 0.246 68 G C 0.585 175.488 174.900 0.004 0.000 0.352 68 G CA 0.401 45.495 45.100 -0.011 0.000 1.051 68 G HN 1.602 nan 8.290 nan 0.000 0.501 69 G N 2.721 111.507 108.800 -0.023 0.000 4.331 69 G HA2 0.590 4.549 3.960 -0.001 0.000 0.299 69 G HA3 0.590 4.549 3.960 -0.001 0.000 0.299 69 G C -0.895 173.998 174.900 -0.011 0.000 1.158 69 G CA -0.029 45.059 45.100 -0.021 0.000 0.916 69 G HN 0.532 nan 8.290 nan 0.000 0.553 70 P HA -0.047 nan 4.420 nan 0.000 0.222 70 P C 1.664 178.967 177.300 0.006 0.000 1.153 70 P CA 0.845 63.948 63.100 0.005 0.000 0.798 70 P CB 0.410 32.112 31.700 0.004 0.000 0.796 71 Q N -1.117 118.684 119.800 0.002 0.000 2.291 71 Q HA -0.066 4.273 4.340 -0.001 0.000 0.205 71 Q C 1.904 177.905 176.000 0.001 0.000 0.970 71 Q CA 1.116 56.919 55.803 0.001 0.000 0.876 71 Q CB -0.751 27.986 28.738 -0.002 0.000 0.935 71 Q HN 0.312 nan 8.270 nan 0.000 0.455 72 I N -0.339 120.231 120.570 -0.001 0.000 2.270 72 I HA -0.072 4.097 4.170 -0.001 0.000 0.239 72 I C 2.266 178.386 176.117 0.005 0.000 1.080 72 I CA 0.921 62.219 61.300 -0.004 0.000 1.383 72 I CB -0.779 37.211 38.000 -0.017 0.000 1.097 72 I HN 0.314 nan 8.210 nan 0.000 0.420 73 G N 0.571 109.379 108.800 0.013 0.000 2.545 73 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.222 73 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.222 73 G C 1.240 176.157 174.900 0.027 0.000 1.126 73 G CA 1.753 46.873 45.100 0.033 0.000 0.754 73 G HN 0.427 nan 8.290 nan 0.000 0.583 74 D N -0.646 119.765 120.400 0.018 0.000 2.149 74 D HA -0.066 4.574 4.640 -0.001 0.000 0.201 74 D C 2.261 178.568 176.300 0.010 0.000 0.972 74 D CA 0.573 54.582 54.000 0.014 0.000 0.835 74 D CB -0.173 40.633 40.800 0.010 0.000 0.966 74 D HN 0.177 nan 8.370 nan 0.000 0.476 75 L N 0.412 121.638 121.223 0.007 0.000 2.007 75 L HA 0.030 4.370 4.340 -0.001 0.000 0.205 75 L C 2.149 179.022 176.870 0.005 0.000 1.073 75 L CA 1.430 56.272 54.840 0.003 0.000 0.744 75 L CB -1.117 40.941 42.059 -0.002 0.000 0.898 75 L HN 0.176 nan 8.230 nan 0.000 0.435 76 L N -0.336 120.891 121.223 0.007 0.000 2.011 76 L HA -0.377 3.962 4.340 -0.001 0.000 0.225 76 L C 2.639 179.518 176.870 0.014 0.000 1.084 76 L CA 1.936 56.782 54.840 0.011 0.000 0.791 76 L CB -0.897 41.175 42.059 0.021 0.000 0.898 76 L HN 0.219 nan 8.230 nan 0.000 0.440 77 K N 0.186 120.598 120.400 0.020 0.000 2.015 77 K HA -0.187 4.132 4.320 -0.001 0.000 0.216 77 K C 1.982 178.590 176.600 0.013 0.000 1.052 77 K CA 1.599 57.898 56.287 0.020 0.000 0.937 77 K CB -0.514 32.000 32.500 0.023 0.000 0.719 77 K HN 0.246 nan 8.250 nan 0.000 0.446 78 R N 0.236 120.741 120.500 0.009 0.000 2.261 78 R HA -0.101 4.238 4.340 -0.001 0.000 0.236 78 R C 1.412 177.714 176.300 0.004 0.000 1.141 78 R CA 0.998 57.101 56.100 0.006 0.000 1.001 78 R CB -0.345 29.957 30.300 0.004 0.000 0.866 78 R HN 0.227 nan 8.270 nan 0.000 0.468 79 L N 0.285 121.510 121.223 0.003 0.000 2.769 79 L HA 0.163 4.502 4.340 -0.001 0.000 0.240 79 L C 0.089 176.960 176.870 0.002 0.000 1.163 79 L CA -0.219 54.621 54.840 0.001 0.000 0.962 79 L CB 0.438 42.495 42.059 -0.002 0.000 1.258 79 L HN -0.023 nan 8.230 nan 0.000 0.513 80 S N 0.788 116.491 115.700 0.006 0.000 3.521 80 S HA -0.193 4.276 4.470 -0.001 0.000 0.362 80 S C 0.164 174.768 174.600 0.007 0.000 1.044 80 S CA 0.708 58.912 58.200 0.007 0.000 1.091 80 S CB -1.770 61.432 63.200 0.004 0.000 0.908 80 S HN 0.376 nan 8.310 nan 0.000 0.473 81 I N 1.531 122.107 120.570 0.009 0.000 2.418 81 I HA 0.454 4.623 4.170 -0.001 0.000 0.287 81 I C 0.040 176.170 176.117 0.023 0.000 1.008 81 I CA -0.379 60.926 61.300 0.009 0.000 1.104 81 I CB 1.718 39.719 38.000 0.002 0.000 1.264 81 I HN 0.299 nan 8.210 nan 0.000 0.438 82 E N 4.694 124.913 120.200 0.031 0.000 2.372 82 E HA 0.735 5.084 4.350 -0.001 0.000 0.279 82 E C -1.414 175.226 176.600 0.066 0.000 0.946 82 E CA -0.941 55.498 56.400 0.064 0.000 0.769 82 E CB 2.136 31.881 29.700 0.075 0.000 1.230 82 E HN 0.501 nan 8.360 nan 0.000 0.442 83 S N 0.113 115.894 115.700 0.135 0.000 2.819 83 S HA 0.529 4.998 4.470 -0.001 0.000 0.299 83 S C -0.914 173.900 174.600 0.357 0.000 1.192 83 S CA -0.979 57.300 58.200 0.131 0.000 0.847 83 S CB 0.936 64.198 63.200 0.104 0.000 1.224 83 S HN 0.636 nan 8.310 nan 0.000 0.537 84 H N -0.617 118.505 119.070 0.086 0.000 2.621 84 H HA 0.631 5.186 4.556 -0.001 0.000 0.360 84 H C -0.330 175.072 175.328 0.124 0.000 1.163 84 H CA -0.794 55.264 56.048 0.017 0.000 1.194 84 H CB 1.484 31.207 29.762 -0.065 0.000 1.649 84 H HN 0.680 nan 8.280 nan 0.000 0.532 85 F N -0.814 119.202 119.950 0.112 0.000 1.964 85 F HA 0.317 4.843 4.527 -0.002 0.000 0.248 85 F C 0.210 176.032 175.800 0.037 0.000 1.051 85 F CA -0.577 57.460 58.000 0.063 0.000 1.221 85 F CB 0.293 39.319 39.000 0.043 0.000 1.497 85 F HN 0.264 nan 8.300 nan 0.000 0.653 86 I N 4.572 124.949 120.570 -0.321 0.000 3.061 86 I HA -0.276 3.893 4.170 -0.001 0.000 0.126 86 I C -0.488 175.649 176.117 0.034 0.000 0.923 86 I CA 1.550 62.750 61.300 -0.167 0.000 2.772 86 I CB -1.303 36.523 38.000 -0.291 0.000 0.844 86 I HN 0.784 nan 8.210 nan 0.000 0.349 87 D N 2.315 122.795 120.400 0.133 0.000 4.356 87 D HA 0.250 4.889 4.640 -0.001 0.000 0.212 87 D C 0.786 177.146 176.300 0.101 0.000 1.367 87 D CA 1.026 55.081 54.000 0.091 0.000 0.791 87 D CB -0.198 40.645 40.800 0.072 0.000 1.503 87 D HN 0.755 nan 8.370 nan 0.000 0.800 88 G N 0.882 109.759 108.800 0.128 0.000 4.677 88 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.215 88 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.215 88 G C 0.440 175.394 174.900 0.090 0.000 1.506 88 G CA 0.330 45.485 45.100 0.092 0.000 1.016 88 G HN 0.300 nan 8.290 nan 0.000 0.653 89 M N 1.082 120.731 119.600 0.083 0.000 2.283 89 M HA 0.534 5.013 4.480 -0.001 0.000 0.314 89 M C 0.491 176.834 176.300 0.072 0.000 1.153 89 M CA -0.378 54.947 55.300 0.042 0.000 1.084 89 M CB 0.967 33.588 32.600 0.035 0.000 1.468 89 M HN 0.143 nan 8.290 nan 0.000 0.474 90 R N 1.391 121.855 120.500 -0.060 0.000 2.215 90 R HA 0.325 4.664 4.340 -0.001 0.000 0.337 90 R C -1.213 175.115 176.300 0.046 0.000 1.010 90 R CA -0.448 55.581 56.100 -0.117 0.000 0.871 90 R CB 0.537 30.594 30.300 -0.405 0.000 1.134 90 R HN 0.484 nan 8.270 nan 0.000 0.477 91 V N 4.266 124.276 119.914 0.161 0.000 2.416 91 V HA -0.042 4.077 4.120 -0.001 0.000 0.267 91 V C 0.571 176.732 176.094 0.111 0.000 1.007 91 V CA 0.637 63.018 62.300 0.135 0.000 1.102 91 V CB -0.113 31.798 31.823 0.146 0.000 1.035 91 V HN 0.598 nan 8.190 nan 0.000 0.473 92 T N 5.036 119.648 114.554 0.097 0.000 2.727 92 T HA 0.248 4.597 4.350 -0.001 0.000 0.298 92 T C 0.057 174.790 174.700 0.054 0.000 0.942 92 T CA -0.600 61.535 62.100 0.058 0.000 0.997 92 T CB 0.475 69.376 68.868 0.055 0.000 0.917 92 T HN 0.855 nan 8.240 nan 0.000 0.487 93 D N 2.528 122.927 120.400 -0.002 0.000 2.348 93 D HA 0.265 4.904 4.640 -0.001 0.000 0.249 93 D C 1.420 177.579 176.300 -0.234 0.000 1.110 93 D CA -0.725 53.270 54.000 -0.009 0.000 0.967 93 D CB 1.164 41.971 40.800 0.011 0.000 1.139 93 D HN 0.372 nan 8.370 nan 0.000 0.466 94 A N 1.573 124.232 122.820 -0.267 0.000 2.042 94 A HA -0.140 4.179 4.320 -0.001 0.000 0.222 94 A C 2.135 179.571 177.584 -0.248 0.000 1.167 94 A CA 2.758 54.555 52.037 -0.400 0.000 0.649 94 A CB -0.966 17.984 19.000 -0.084 0.000 0.809 94 A HN 0.744 nan 8.150 nan 0.000 0.457 95 A N -0.626 122.109 122.820 -0.141 0.000 1.840 95 A HA -0.030 4.289 4.320 -0.001 0.000 0.214 95 A C 2.492 180.020 177.584 -0.093 0.000 1.198 95 A CA 2.439 54.421 52.037 -0.091 0.000 0.608 95 A CB -1.476 17.494 19.000 -0.051 0.000 0.839 95 A HN 0.899 nan 8.150 nan 0.000 0.443 96 T N -2.396 112.108 114.554 -0.084 0.000 2.803 96 T HA -0.253 4.097 4.350 -0.001 0.000 0.269 96 T C 1.797 176.442 174.700 -0.091 0.000 1.052 96 T CA 2.183 64.245 62.100 -0.063 0.000 1.136 96 T CB -0.438 68.410 68.868 -0.035 0.000 0.864 96 T HN 0.217 nan 8.240 nan 0.000 0.467 97 M N 1.959 121.464 119.600 -0.159 0.000 2.086 97 M HA -0.039 4.440 4.480 -0.001 0.000 0.261 97 M C 1.555 177.785 176.300 -0.118 0.000 1.067 97 M CA 1.840 57.039 55.300 -0.167 0.000 1.116 97 M CB -0.767 31.636 32.600 -0.328 0.000 1.348 97 M HN 0.149 nan 8.290 nan 0.000 0.407 98 D N -0.693 119.636 120.400 -0.119 0.000 2.133 98 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 98 D C 2.075 178.342 176.300 -0.054 0.000 0.997 98 D CA 1.729 55.682 54.000 -0.078 0.000 0.840 98 D CB -0.482 40.277 40.800 -0.068 0.000 0.947 98 D HN 0.289 nan 8.370 nan 0.000 0.452 99 V N 0.201 120.084 119.914 -0.052 0.000 2.323 99 V HA -0.180 3.939 4.120 -0.001 0.000 0.244 99 V C 2.624 178.699 176.094 -0.032 0.000 1.041 99 V CA 0.860 63.139 62.300 -0.035 0.000 1.025 99 V CB -0.533 31.273 31.823 -0.028 0.000 0.656 99 V HN 0.055 nan 8.190 nan 0.000 0.451 100 V N 0.347 120.237 119.914 -0.041 0.000 2.231 100 V HA -0.383 3.736 4.120 -0.001 0.000 0.250 100 V C 2.559 178.639 176.094 -0.023 0.000 1.058 100 V CA 2.686 64.965 62.300 -0.035 0.000 1.022 100 V CB -0.644 31.152 31.823 -0.046 0.000 0.640 100 V HN 0.721 nan 8.190 nan 0.000 0.445 101 E N -0.735 119.447 120.200 -0.030 0.000 2.209 101 E HA -0.278 4.071 4.350 -0.001 0.000 0.196 101 E C 2.179 178.772 176.600 -0.012 0.000 0.993 101 E CA 1.757 58.144 56.400 -0.021 0.000 0.819 101 E CB -0.101 29.579 29.700 -0.034 0.000 0.745 101 E HN 0.649 nan 8.360 nan 0.000 0.477 102 M N -0.117 119.474 119.600 -0.016 0.000 2.287 102 M HA -0.075 4.404 4.480 -0.001 0.000 0.266 102 M C 1.776 178.075 176.300 -0.002 0.000 1.079 102 M CA 0.901 56.195 55.300 -0.010 0.000 1.146 102 M CB 0.357 32.947 32.600 -0.016 0.000 1.374 102 M HN 0.045 nan 8.290 nan 0.000 0.435 103 V N 0.718 120.631 119.914 -0.001 0.000 2.535 103 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 103 V C 2.341 178.449 176.094 0.023 0.000 1.045 103 V CA 0.991 63.294 62.300 0.004 0.000 1.058 103 V CB -0.505 31.317 31.823 -0.000 0.000 0.689 103 V HN 0.471 nan 8.190 nan 0.000 0.461 104 L N 0.700 121.946 121.223 0.038 0.000 1.970 104 L HA -0.106 4.233 4.340 -0.001 0.000 0.212 104 L C 2.443 179.392 176.870 0.132 0.000 1.071 104 L CA 2.163 57.063 54.840 0.100 0.000 0.751 104 L CB -0.993 41.109 42.059 0.073 0.000 0.889 104 L HN 0.493 nan 8.230 nan 0.000 0.432 105 G N -1.827 107.019 108.800 0.075 0.000 2.880 105 G HA2 0.048 4.007 3.960 -0.001 0.000 0.209 105 G HA3 0.048 4.007 3.960 -0.001 0.000 0.209 105 G C 1.240 176.163 174.900 0.037 0.000 1.157 105 G CA 0.560 45.702 45.100 0.071 0.000 0.779 105 G HN 0.506 nan 8.290 nan 0.000 0.539 106 G N -0.874 107.938 108.800 0.020 0.000 2.944 106 G HA2 0.299 4.258 3.960 -0.001 0.000 0.220 106 G HA3 0.299 4.258 3.960 -0.001 0.000 0.220 106 G C 1.049 175.945 174.900 -0.006 0.000 1.100 106 G CA 0.768 45.870 45.100 0.004 0.000 0.780 106 G HN 0.461 nan 8.290 nan 0.000 0.539 107 Q N -0.852 118.943 119.800 -0.008 0.000 2.380 107 Q HA 0.207 4.546 4.340 -0.001 0.000 0.181 107 Q C 2.251 178.222 176.000 -0.049 0.000 0.657 107 Q CA 0.407 56.196 55.803 -0.022 0.000 0.819 107 Q CB -0.076 28.652 28.738 -0.016 0.000 1.184 107 Q HN -0.027 nan 8.270 nan 0.000 0.535 108 V N 2.703 122.584 119.914 -0.054 0.000 2.220 108 V HA -0.382 3.737 4.120 -0.001 0.000 0.250 108 V C 2.332 178.255 176.094 -0.285 0.000 1.056 108 V CA 2.394 64.614 62.300 -0.134 0.000 1.016 108 V CB -1.134 30.634 31.823 -0.092 0.000 0.639 108 V HN 0.604 nan 8.190 nan 0.000 0.446 109 N N 0.372 118.909 118.700 -0.272 0.000 2.007 109 N HA -0.253 4.487 4.740 -0.001 0.000 0.197 109 N C 1.774 177.217 175.510 -0.112 0.000 1.050 109 N CA 1.886 54.805 53.050 -0.218 0.000 0.856 109 N CB -0.211 38.404 38.487 0.213 0.000 1.050 109 N HN 0.331 nan 8.380 nan 0.000 0.423 110 K N 0.917 121.286 120.400 -0.052 0.000 2.360 110 K HA -0.088 4.231 4.320 -0.001 0.000 0.201 110 K C 1.224 177.789 176.600 -0.058 0.000 1.046 110 K CA 0.705 56.968 56.287 -0.040 0.000 0.940 110 K CB -0.253 32.232 32.500 -0.025 0.000 0.748 110 K HN 0.396 nan 8.250 nan 0.000 0.465 111 D N 0.382 120.730 120.400 -0.086 0.000 2.216 111 D HA 0.070 4.709 4.640 -0.001 0.000 0.208 111 D C 1.909 178.154 176.300 -0.091 0.000 0.960 111 D CA 0.327 54.279 54.000 -0.080 0.000 0.861 111 D CB 0.191 40.946 40.800 -0.075 0.000 0.985 111 D HN 0.107 nan 8.370 nan 0.000 0.493 112 I N 0.633 121.129 120.570 -0.124 0.000 2.454 112 I HA -0.182 3.987 4.170 -0.001 0.000 0.254 112 I C 2.362 178.447 176.117 -0.053 0.000 1.156 112 I CA 0.428 61.666 61.300 -0.102 0.000 1.433 112 I CB -0.026 37.895 38.000 -0.132 0.000 1.082 112 I HN -0.110 nan 8.210 nan 0.000 0.432 113 V N 1.158 121.044 119.914 -0.046 0.000 2.283 113 V HA -0.267 3.852 4.120 -0.001 0.000 0.243 113 V C 2.251 178.324 176.094 -0.034 0.000 1.039 113 V CA 2.118 64.407 62.300 -0.018 0.000 1.016 113 V CB -0.630 31.188 31.823 -0.008 0.000 0.650 113 V HN 0.428 nan 8.190 nan 0.000 0.449 114 N N -0.036 118.635 118.700 -0.049 0.000 2.137 114 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 114 N C 1.610 177.059 175.510 -0.101 0.000 1.017 114 N CA 1.641 54.655 53.050 -0.060 0.000 0.859 114 N CB -0.266 38.187 38.487 -0.057 0.000 1.002 114 N HN 0.450 nan 8.380 nan 0.000 0.428 115 L N -0.212 120.934 121.223 -0.128 0.000 1.988 115 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 115 L C 2.209 178.916 176.870 -0.272 0.000 1.071 115 L CA 0.907 55.606 54.840 -0.235 0.000 0.744 115 L CB -0.553 41.394 42.059 -0.188 0.000 0.893 115 L HN 0.151 nan 8.230 nan 0.000 0.433 116 I N 0.378 120.872 120.570 -0.127 0.000 2.145 116 I HA -0.360 3.810 4.170 -0.001 0.000 0.244 116 I C 2.317 178.409 176.117 -0.041 0.000 1.075 116 I CA 1.376 62.641 61.300 -0.058 0.000 1.332 116 I CB -0.463 37.525 38.000 -0.020 0.000 1.033 116 I HN 0.383 nan 8.210 nan 0.000 0.410 117 N N 0.810 119.485 118.700 -0.043 0.000 2.043 117 N HA -0.185 4.554 4.740 -0.001 0.000 0.193 117 N C 1.869 177.362 175.510 -0.029 0.000 1.037 117 N CA 1.305 54.345 53.050 -0.016 0.000 0.851 117 N CB -0.427 38.055 38.487 -0.009 0.000 1.027 117 N HN 0.248 nan 8.380 nan 0.000 0.422 118 R N -0.122 120.321 120.500 -0.095 0.000 2.170 118 R HA -0.086 4.253 4.340 -0.001 0.000 0.242 118 R C 0.827 177.140 176.300 0.022 0.000 1.145 118 R CA 1.182 57.230 56.100 -0.088 0.000 0.984 118 R CB -0.261 29.922 30.300 -0.194 0.000 0.869 118 R HN 0.589 nan 8.270 nan 0.000 0.455 119 H N -1.907 117.154 119.070 -0.015 0.000 2.524 119 H HA 0.160 4.716 4.556 -0.001 0.000 0.280 119 H C 0.813 176.127 175.328 -0.023 0.000 1.018 119 H CA -0.016 56.020 56.048 -0.021 0.000 1.165 119 H CB 0.866 30.608 29.762 -0.033 0.000 1.411 119 H HN 0.451 nan 8.280 nan 0.000 0.569 120 G N 0.409 109.263 108.800 0.090 0.000 2.148 120 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.203 120 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.203 120 G C 0.493 175.405 174.900 0.021 0.000 0.993 120 G CA -0.195 44.930 45.100 0.041 0.000 0.661 120 G HN 0.632 nan 8.290 nan 0.000 0.518 121 G N -0.805 108.011 108.800 0.027 0.000 2.552 121 G HA2 0.642 4.601 3.960 -0.001 0.000 0.318 121 G HA3 0.642 4.601 3.960 -0.001 0.000 0.318 121 G C -0.287 174.634 174.900 0.036 0.000 1.240 121 G CA 0.209 45.319 45.100 0.017 0.000 1.002 121 G HN 0.851 nan 8.290 nan 0.000 0.493 122 S N -0.354 115.386 115.700 0.066 0.000 2.652 122 S HA 0.626 5.095 4.470 -0.001 0.000 0.252 122 S C -0.015 174.760 174.600 0.292 0.000 1.219 122 S CA -0.340 57.972 58.200 0.187 0.000 1.151 122 S CB 0.982 64.237 63.200 0.093 0.000 1.080 122 S HN 1.009 nan 8.310 nan 0.000 0.481 123 A N 3.422 126.350 122.820 0.181 0.000 2.325 123 A HA 0.880 5.199 4.320 -0.001 0.000 0.333 123 A C -0.645 176.984 177.584 0.074 0.000 1.155 123 A CA -0.581 51.533 52.037 0.128 0.000 0.814 123 A CB 0.517 19.557 19.000 0.067 0.000 1.206 123 A HN 0.623 nan 8.150 nan 0.000 0.482 124 I N 1.953 122.542 120.570 0.032 0.000 2.439 124 I HA 0.310 4.479 4.170 -0.001 0.000 0.285 124 I C 0.760 176.873 176.117 -0.006 0.000 1.021 124 I CA -0.336 60.937 61.300 -0.047 0.000 1.091 124 I CB 0.844 38.751 38.000 -0.155 0.000 1.242 124 I HN 0.757 nan 8.210 nan 0.000 0.439 125 G N 7.656 116.453 108.800 -0.004 0.000 2.372 125 G HA2 0.524 4.483 3.960 -0.001 0.000 0.286 125 G HA3 0.524 4.483 3.960 -0.001 0.000 0.286 125 G C -0.428 174.483 174.900 0.018 0.000 1.153 125 G CA -0.223 44.892 45.100 0.026 0.000 0.985 125 G HN 0.482 nan 8.290 nan 0.000 0.429 126 L N 2.388 123.632 121.223 0.035 0.000 2.386 126 L HA 0.588 4.927 4.340 -0.001 0.000 0.271 126 L C 0.654 177.536 176.870 0.020 0.000 0.993 126 L CA -0.949 53.901 54.840 0.016 0.000 0.819 126 L CB 2.565 44.626 42.059 0.003 0.000 1.294 126 L HN 0.679 nan 8.230 nan 0.000 0.414 127 T N -1.929 112.630 114.554 0.008 0.000 2.870 127 T HA 0.391 4.740 4.350 -0.001 0.000 0.277 127 T C 1.101 175.798 174.700 -0.006 0.000 1.000 127 T CA 0.039 62.138 62.100 -0.001 0.000 0.982 127 T CB 1.642 70.512 68.868 0.002 0.000 1.249 127 T HN 0.618 nan 8.240 nan 0.000 0.589 128 G N -0.104 108.693 108.800 -0.006 0.000 2.471 128 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.219 128 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.219 128 G C 1.372 176.273 174.900 0.003 0.000 1.125 128 G CA 0.070 45.172 45.100 0.003 0.000 0.775 128 G HN 0.672 nan 8.290 nan 0.000 0.548 129 K N 1.061 121.459 120.400 -0.004 0.000 2.283 129 K HA -0.024 4.296 4.320 -0.001 0.000 0.202 129 K C 0.035 176.630 176.600 -0.007 0.000 1.048 129 K CA 0.371 56.653 56.287 -0.007 0.000 0.948 129 K CB -0.028 32.464 32.500 -0.014 0.000 0.742 129 K HN 0.321 nan 8.250 nan 0.000 0.458 130 D N 1.624 122.020 120.400 -0.007 0.000 2.342 130 D HA 0.104 4.743 4.640 -0.001 0.000 0.260 130 D C 0.352 176.647 176.300 -0.008 0.000 1.278 130 D CA 0.303 54.296 54.000 -0.011 0.000 0.910 130 D CB 0.654 41.445 40.800 -0.014 0.000 1.079 130 D HN 0.114 nan 8.370 nan 0.000 0.496 131 A N 4.403 127.218 122.820 -0.008 0.000 2.799 131 A HA -0.314 4.005 4.320 -0.001 0.000 0.287 131 A C 0.772 178.356 177.584 0.000 0.000 1.484 131 A CA 1.212 53.246 52.037 -0.005 0.000 0.813 131 A CB -1.991 17.005 19.000 -0.007 0.000 1.009 131 A HN 0.800 nan 8.150 nan 0.000 0.545 132 E N -3.451 116.750 120.200 0.002 0.000 2.297 132 E HA -0.323 4.027 4.350 -0.001 0.000 0.228 132 E C 0.628 177.234 176.600 0.009 0.000 1.213 132 E CA 0.590 56.995 56.400 0.008 0.000 0.712 132 E CB -1.903 27.803 29.700 0.010 0.000 1.202 132 E HN 1.363 nan 8.360 nan 0.000 0.376 133 L N 0.118 121.344 121.223 0.006 0.000 2.043 133 L HA -0.101 4.238 4.340 -0.001 0.000 0.212 133 L C 1.049 177.924 176.870 0.009 0.000 1.075 133 L CA 1.996 56.839 54.840 0.005 0.000 0.752 133 L CB 0.224 42.284 42.059 0.001 0.000 0.891 133 L HN 0.350 nan 8.230 nan 0.000 0.432 134 I N 0.996 121.574 120.570 0.013 0.000 2.537 134 I HA 0.250 4.419 4.170 -0.001 0.000 0.276 134 I C -0.196 175.942 176.117 0.034 0.000 1.063 134 I CA -0.405 60.906 61.300 0.018 0.000 1.144 134 I CB 0.751 38.759 38.000 0.013 0.000 1.252 134 I HN 0.109 nan 8.210 nan 0.000 0.480 135 R N 3.366 123.886 120.500 0.032 0.000 2.438 135 R HA 0.684 5.024 4.340 -0.001 0.000 0.287 135 R C -0.004 176.328 176.300 0.053 0.000 1.077 135 R CA 0.060 56.188 56.100 0.046 0.000 1.034 135 R CB 1.461 31.780 30.300 0.031 0.000 0.993 135 R HN 0.768 nan 8.270 nan 0.000 0.459 136 A N 2.364 125.242 122.820 0.097 0.000 2.524 136 A HA 0.695 5.014 4.320 -0.001 0.000 0.289 136 A C -1.308 176.255 177.584 -0.034 0.000 1.248 136 A CA -0.822 51.248 52.037 0.056 0.000 0.712 136 A CB 1.640 20.727 19.000 0.146 0.000 1.312 136 A HN 0.754 nan 8.150 nan 0.000 0.441 137 K N -0.801 119.370 120.400 -0.381 0.000 2.428 137 K HA 0.672 4.991 4.320 -0.001 0.000 0.279 137 K C -0.341 175.651 176.600 -1.014 0.000 1.041 137 K CA -0.898 55.029 56.287 -0.601 0.000 0.887 137 K CB 0.618 32.966 32.500 -0.253 0.000 1.535 137 K HN 0.405 nan 8.250 nan 0.000 0.417 138 K N -0.410 119.597 120.400 -0.656 0.000 2.633 138 K HA 0.352 4.671 4.320 -0.001 0.000 0.283 138 K C -0.635 175.793 176.600 -0.286 0.000 1.081 138 K CA -0.007 56.011 56.287 -0.448 0.000 0.923 138 K CB -0.096 32.284 32.500 -0.200 0.000 1.110 138 K HN 0.479 nan 8.250 nan 0.000 0.480 139 L N -1.751 119.379 121.223 -0.155 0.000 2.491 139 L HA 0.425 4.764 4.340 -0.001 0.000 0.254 139 L C -1.292 175.542 176.870 -0.059 0.000 1.048 139 L CA -0.049 54.732 54.840 -0.098 0.000 0.855 139 L CB 2.237 44.255 42.059 -0.068 0.000 1.466 139 L HN 0.585 nan 8.230 nan 0.000 0.409 140 T N 1.521 116.050 114.554 -0.042 0.000 3.141 140 T HA 0.479 4.828 4.350 -0.001 0.000 0.377 140 T C -0.966 173.726 174.700 -0.013 0.000 1.258 140 T CA -0.238 61.846 62.100 -0.026 0.000 1.263 140 T CB 0.496 69.348 68.868 -0.027 0.000 1.066 140 T HN 0.235 nan 8.240 nan 0.000 0.546 141 V N 3.853 123.764 119.914 -0.005 0.000 2.432 141 V HA 0.464 4.583 4.120 -0.001 0.000 0.275 141 V C 0.551 176.648 176.094 0.007 0.000 1.043 141 V CA -0.577 61.727 62.300 0.005 0.000 0.925 141 V CB 1.179 33.012 31.823 0.016 0.000 0.985 141 V HN 0.790 nan 8.190 nan 0.000 0.466 142 T N 4.667 119.225 114.554 0.006 0.000 2.823 142 T HA 0.504 4.853 4.350 -0.001 0.000 0.279 142 T C -0.065 174.640 174.700 0.008 0.000 0.998 142 T CA -0.750 61.354 62.100 0.006 0.000 0.994 142 T CB 1.296 70.165 68.868 0.002 0.000 0.960 142 T HN 0.519 nan 8.240 nan 0.000 0.448 143 R N 2.645 123.150 120.500 0.008 0.000 2.267 143 R HA 0.193 4.532 4.340 -0.001 0.000 0.319 143 R C 0.980 177.283 176.300 0.006 0.000 1.067 143 R CA -0.375 55.730 56.100 0.008 0.000 0.936 143 R CB 0.563 30.868 30.300 0.008 0.000 1.006 143 R HN 0.723 nan 8.270 nan 0.000 0.452 152 E N 2.105 122.307 120.200 0.003 0.000 2.231 152 E HA 0.465 4.815 4.350 -0.001 0.000 0.277 152 E C -0.019 176.583 176.600 0.004 0.000 0.999 152 E CA -0.920 55.482 56.400 0.003 0.000 0.827 152 E CB 1.873 31.575 29.700 0.004 0.000 1.101 152 E HN 0.348 nan 8.360 nan 0.000 0.393 153 I N 3.053 123.625 120.570 0.004 0.000 2.428 153 I HA 0.198 4.367 4.170 -0.001 0.000 0.289 153 I C 0.251 176.374 176.117 0.010 0.000 1.019 153 I CA -0.388 60.915 61.300 0.005 0.000 1.351 153 I CB 0.632 38.633 38.000 0.001 0.000 1.412 153 I HN 0.388 nan 8.210 nan 0.000 0.513 154 I N 4.826 125.404 120.570 0.014 0.000 2.331 154 I HA 0.036 4.205 4.170 -0.001 0.000 0.292 154 I C 0.139 176.271 176.117 0.025 0.000 0.998 154 I CA -0.388 60.925 61.300 0.022 0.000 1.267 154 I CB 1.313 39.329 38.000 0.027 0.000 1.386 154 I HN 0.564 nan 8.210 nan 0.000 0.476 155 D N 8.536 128.954 120.400 0.030 0.000 2.357 155 D HA 0.111 4.750 4.640 -0.001 0.000 0.265 155 D C -0.374 175.956 176.300 0.050 0.000 1.334 155 D CA 0.521 54.542 54.000 0.034 0.000 0.984 155 D CB 0.088 40.911 40.800 0.038 0.000 1.077 155 D HN 0.297 nan 8.370 nan 0.000 0.514 156 I N 4.018 124.613 120.570 0.042 0.000 2.862 156 I HA 0.346 4.515 4.170 -0.001 0.000 0.285 156 I C 0.928 177.074 176.117 0.048 0.000 1.339 156 I CA -0.735 60.600 61.300 0.058 0.000 1.002 156 I CB 1.177 39.209 38.000 0.054 0.000 1.618 156 I HN 0.418 nan 8.210 nan 0.000 0.593 157 G N 0.650 109.487 108.800 0.062 0.000 2.583 157 G HA2 0.278 4.238 3.960 -0.001 0.000 0.280 157 G HA3 0.278 4.238 3.960 -0.001 0.000 0.280 157 G C 0.449 175.449 174.900 0.167 0.000 1.376 157 G CA -0.231 44.895 45.100 0.044 0.000 1.043 157 G HN 0.627 nan 8.290 nan 0.000 0.538 158 H N -2.714 116.509 119.070 0.254 0.000 2.781 158 H HA -0.153 4.402 4.556 -0.001 0.000 0.301 158 H C -0.492 174.956 175.328 0.199 0.000 1.124 158 H CA 1.075 57.257 56.048 0.223 0.000 1.154 158 H CB -1.670 28.143 29.762 0.085 0.000 1.355 158 H HN 0.250 nan 8.280 nan 0.000 0.385 159 V N -1.121 118.967 119.914 0.290 0.000 2.789 159 V HA 0.640 4.760 4.120 -0.001 0.000 0.300 159 V C 0.620 176.733 176.094 0.032 0.000 1.184 159 V CA -0.272 62.117 62.300 0.148 0.000 0.930 159 V CB 2.269 34.142 31.823 0.084 0.000 1.041 159 V HN 0.460 nan 8.190 nan 0.000 0.430 160 G N 2.802 111.606 108.800 0.006 0.000 3.140 160 G HA2 0.805 4.764 3.960 -0.001 0.000 0.271 160 G HA3 0.805 4.764 3.960 -0.001 0.000 0.271 160 G C -1.252 173.591 174.900 -0.095 0.000 1.370 160 G CA -0.551 44.461 45.100 -0.147 0.000 1.014 160 G HN 0.585 nan 8.290 nan 0.000 0.541 161 E N -0.449 119.673 120.200 -0.130 0.000 2.187 161 E HA 0.397 4.747 4.350 -0.001 0.000 0.268 161 E C -0.895 175.665 176.600 -0.066 0.000 0.896 161 E CA -0.666 55.686 56.400 -0.080 0.000 0.766 161 E CB 2.906 32.556 29.700 -0.083 0.000 1.142 161 E HN 0.134 nan 8.360 nan 0.000 0.408 162 V N 2.823 122.716 119.914 -0.035 0.000 2.521 162 V HA -0.008 4.111 4.120 -0.001 0.000 0.286 162 V C 1.232 177.314 176.094 -0.021 0.000 1.034 162 V CA 0.937 63.226 62.300 -0.019 0.000 1.045 162 V CB 0.901 32.719 31.823 -0.009 0.000 0.974 162 V HN 0.899 nan 8.190 nan 0.000 0.480 163 T N 0.917 115.462 114.554 -0.015 0.000 3.132 163 T HA 0.553 4.902 4.350 -0.001 0.000 0.274 163 T C 0.337 175.036 174.700 -0.002 0.000 1.011 163 T CA 0.253 62.344 62.100 -0.014 0.000 0.899 163 T CB 0.222 69.078 68.868 -0.020 0.000 1.089 163 T HN 1.174 nan 8.240 nan 0.000 0.543 164 G N 0.121 108.923 108.800 0.003 0.000 2.384 164 G HA2 0.475 4.434 3.960 -0.001 0.000 0.300 164 G HA3 0.475 4.434 3.960 -0.001 0.000 0.300 164 G C -2.124 172.781 174.900 0.009 0.000 1.582 164 G CA -0.532 44.572 45.100 0.007 0.000 0.875 164 G HN 0.437 nan 8.290 nan 0.000 0.628 165 V N 1.455 121.374 119.914 0.009 0.000 2.612 165 V HA 0.409 4.528 4.120 -0.001 0.000 0.301 165 V C -0.389 175.711 176.094 0.010 0.000 1.059 165 V CA -1.320 60.985 62.300 0.009 0.000 0.886 165 V CB 1.889 33.717 31.823 0.008 0.000 1.007 165 V HN 0.790 nan 8.190 nan 0.000 0.426 166 N N 3.200 121.906 118.700 0.010 0.000 2.406 166 N HA 0.023 4.762 4.740 -0.001 0.000 0.274 166 N C 0.937 176.454 175.510 0.011 0.000 1.249 166 N CA 0.479 53.534 53.050 0.010 0.000 0.951 166 N CB 1.709 40.200 38.487 0.007 0.000 1.241 166 N HN 0.736 nan 8.380 nan 0.000 0.485 167 V N 3.318 123.240 119.914 0.013 0.000 3.052 167 V HA 0.171 4.290 4.120 -0.001 0.000 0.254 167 V C 1.930 178.034 176.094 0.017 0.000 1.100 167 V CA 1.622 63.932 62.300 0.016 0.000 1.112 167 V CB -0.640 31.193 31.823 0.016 0.000 0.738 167 V HN 0.506 nan 8.190 nan 0.000 0.469 168 G N 1.081 109.890 108.800 0.015 0.000 2.529 168 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.219 168 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.219 168 G C 1.466 176.376 174.900 0.017 0.000 1.177 168 G CA 1.654 46.763 45.100 0.015 0.000 0.773 168 G HN 0.560 nan 8.290 nan 0.000 0.573 169 L N 0.511 121.742 121.223 0.013 0.000 2.017 169 L HA 0.044 4.383 4.340 -0.001 0.000 0.208 169 L C 2.804 179.685 176.870 0.019 0.000 1.073 169 L CA 1.455 56.301 54.840 0.010 0.000 0.745 169 L CB -0.418 41.642 42.059 0.002 0.000 0.894 169 L HN 0.257 nan 8.230 nan 0.000 0.432 170 L N -0.432 120.804 121.223 0.022 0.000 2.083 170 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 170 L C 2.348 179.244 176.870 0.043 0.000 1.083 170 L CA 1.172 56.031 54.840 0.032 0.000 0.752 170 L CB -0.899 41.177 42.059 0.028 0.000 0.899 170 L HN 0.407 nan 8.230 nan 0.000 0.433 171 N N -0.153 118.569 118.700 0.037 0.000 2.142 171 N HA -0.192 4.547 4.740 -0.001 0.000 0.186 171 N C 1.897 177.438 175.510 0.052 0.000 1.023 171 N CA 1.296 54.370 53.050 0.041 0.000 0.852 171 N CB -0.164 38.342 38.487 0.032 0.000 0.998 171 N HN 0.332 nan 8.380 nan 0.000 0.424 172 M N 0.864 120.494 119.600 0.049 0.000 2.086 172 M HA -0.116 4.363 4.480 -0.001 0.000 0.261 172 M C 1.921 178.285 176.300 0.107 0.000 1.067 172 M CA 1.281 56.619 55.300 0.062 0.000 1.116 172 M CB -0.109 32.517 32.600 0.044 0.000 1.348 172 M HN 0.074 nan 8.290 nan 0.000 0.407 173 L N -0.825 120.461 121.223 0.105 0.000 2.017 173 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 173 L C 2.377 179.388 176.870 0.235 0.000 1.073 173 L CA 1.049 56.001 54.840 0.186 0.000 0.745 173 L CB -0.925 41.193 42.059 0.098 0.000 0.894 173 L HN 0.178 nan 8.230 nan 0.000 0.432 174 V N -0.167 119.826 119.914 0.132 0.000 2.237 174 V HA -0.273 3.846 4.120 -0.001 0.000 0.245 174 V C 2.524 178.659 176.094 0.069 0.000 1.046 174 V CA 1.657 64.014 62.300 0.094 0.000 1.007 174 V CB -0.483 31.377 31.823 0.062 0.000 0.638 174 V HN 0.342 nan 8.190 nan 0.000 0.445 175 K N 0.950 121.388 120.400 0.064 0.000 2.218 175 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 175 K C 1.805 178.423 176.600 0.029 0.000 1.046 175 K CA 1.321 57.633 56.287 0.041 0.000 0.933 175 K CB -1.165 31.360 32.500 0.043 0.000 0.728 175 K HN 0.546 nan 8.250 nan 0.000 0.454 176 G N -0.002 108.841 108.800 0.071 0.000 3.181 176 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.219 176 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.219 176 G C -0.667 174.095 174.900 -0.231 0.000 1.182 176 G CA -0.089 45.023 45.100 0.021 0.000 0.791 176 G HN 0.208 nan 8.290 nan 0.000 0.537 177 D N -1.154 119.156 120.400 -0.149 0.000 2.800 177 D HA -0.151 4.489 4.640 -0.001 0.000 0.232 177 D C -0.188 175.907 176.300 -0.343 0.000 1.137 177 D CA 0.878 54.745 54.000 -0.222 0.000 0.718 177 D CB -1.559 39.099 40.800 -0.238 0.000 1.084 177 D HN 0.402 nan 8.370 nan 0.000 0.432 178 F N -0.329 119.624 119.950 0.005 0.000 2.440 178 F HA 0.545 5.072 4.527 -0.001 0.000 0.328 178 F C 1.273 177.076 175.800 0.005 0.000 1.070 178 F CA -0.921 57.082 58.000 0.005 0.000 1.011 178 F CB 1.155 40.160 39.000 0.007 0.000 1.226 178 F HN -0.231 nan 8.300 nan 0.000 0.491 179 I N 3.773 124.480 120.570 0.228 0.000 2.359 179 I HA 0.274 4.443 4.170 -0.001 0.000 0.284 179 I C -2.477 173.712 176.117 0.121 0.000 1.018 179 I CA -2.130 59.245 61.300 0.125 0.000 1.173 179 I CB 1.196 39.240 38.000 0.073 0.000 1.326 179 I HN 0.186 nan 8.210 nan 0.000 0.462 180 P HA 0.080 nan 4.420 nan 0.000 0.271 180 P C -0.736 176.615 177.300 0.085 0.000 1.220 180 P CA -0.060 63.085 63.100 0.075 0.000 0.768 180 P CB 0.801 32.537 31.700 0.061 0.000 0.848 181 V N 5.624 125.591 119.914 0.088 0.000 2.357 181 V HA 0.313 4.432 4.120 -0.001 0.000 0.281 181 V C 0.179 176.354 176.094 0.136 0.000 1.015 181 V CA -0.443 61.938 62.300 0.135 0.000 0.827 181 V CB 0.737 32.641 31.823 0.135 0.000 1.018 181 V HN 0.374 nan 8.190 nan 0.000 0.432 182 I N 2.381 123.010 120.570 0.099 0.000 2.330 182 I HA 0.824 4.993 4.170 -0.001 0.000 0.289 182 I C 0.564 176.576 176.117 -0.174 0.000 1.001 182 I CA -0.653 60.653 61.300 0.010 0.000 1.193 182 I CB 1.562 39.556 38.000 -0.011 0.000 1.345 182 I HN 0.510 nan 8.210 nan 0.000 0.461 183 A N 8.263 130.976 122.820 -0.180 0.000 2.401 183 A HA 0.468 4.787 4.320 -0.001 0.000 0.259 183 A C -2.104 175.339 177.584 -0.235 0.000 1.103 183 A CA -1.319 50.469 52.037 -0.416 0.000 0.789 183 A CB -0.241 18.745 19.000 -0.024 0.000 1.035 183 A HN 0.670 nan 8.150 nan 0.000 0.491 184 P HA 0.276 nan 4.420 nan 0.000 0.237 184 P C -0.940 176.325 177.300 -0.058 0.000 1.788 184 P CA 0.530 63.556 63.100 -0.124 0.000 1.061 184 P CB -0.380 31.245 31.700 -0.126 0.000 1.967 185 I N 1.329 121.879 120.570 -0.034 0.000 2.418 185 I HA 0.421 4.590 4.170 -0.001 0.000 0.287 185 I C 0.883 177.015 176.117 0.026 0.000 1.008 185 I CA -0.778 60.522 61.300 -0.000 0.000 1.104 185 I CB 2.355 40.349 38.000 -0.009 0.000 1.264 185 I HN 0.123 nan 8.210 nan 0.000 0.438 186 G N 5.157 114.004 108.800 0.078 0.000 2.451 186 G HA2 0.614 4.573 3.960 -0.001 0.000 0.303 186 G HA3 0.614 4.573 3.960 -0.001 0.000 0.303 186 G C -0.853 174.124 174.900 0.128 0.000 1.166 186 G CA -0.320 44.857 45.100 0.127 0.000 0.884 186 G HN 0.331 nan 8.290 nan 0.000 0.514 187 V N 0.443 120.431 119.914 0.122 0.000 2.604 187 V HA 0.699 4.818 4.120 -0.001 0.000 0.305 187 V C 0.947 177.136 176.094 0.158 0.000 1.043 187 V CA -0.393 61.944 62.300 0.062 0.000 0.888 187 V CB 1.582 33.417 31.823 0.020 0.000 0.995 187 V HN 1.013 nan 8.190 nan 0.000 0.429 188 G N 1.632 110.523 108.800 0.151 0.000 2.562 188 G HA2 0.368 4.327 3.960 -0.001 0.000 0.275 188 G HA3 0.368 4.327 3.960 -0.001 0.000 0.275 188 G C 1.051 176.021 174.900 0.117 0.000 1.196 188 G CA 0.290 45.550 45.100 0.267 0.000 0.908 188 G HN 0.955 nan 8.290 nan 0.000 0.524 189 S N -0.827 114.935 115.700 0.104 0.000 2.537 189 S HA -0.101 4.368 4.470 -0.001 0.000 0.240 189 S C 1.316 175.941 174.600 0.041 0.000 0.981 189 S CA 1.270 59.503 58.200 0.055 0.000 0.948 189 S CB -0.177 63.048 63.200 0.042 0.000 0.759 189 S HN 0.608 nan 8.310 nan 0.000 0.531 190 N N 0.222 118.950 118.700 0.047 0.000 2.397 190 N HA 0.408 5.147 4.740 -0.001 0.000 0.190 190 N C 1.025 176.538 175.510 0.004 0.000 1.099 190 N CA 0.431 53.495 53.050 0.023 0.000 0.876 190 N CB 0.770 39.273 38.487 0.026 0.000 1.143 190 N HN 0.489 nan 8.380 nan 0.000 0.468 191 G N 0.575 109.372 108.800 -0.004 0.000 2.164 191 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.154 191 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.154 191 G C -0.684 174.160 174.900 -0.094 0.000 1.014 191 G CA -0.524 44.556 45.100 -0.034 0.000 0.683 191 G HN 0.232 nan 8.290 nan 0.000 0.500 192 E N 1.084 121.183 120.200 -0.168 0.000 2.349 192 E HA 0.638 4.987 4.350 -0.001 0.000 0.262 192 E C 0.372 176.667 176.600 -0.508 0.000 1.088 192 E CA -0.061 56.158 56.400 -0.303 0.000 0.899 192 E CB 0.909 30.380 29.700 -0.381 0.000 1.044 192 E HN 0.217 nan 8.360 nan 0.000 0.420 193 S N 0.842 116.303 115.700 -0.398 0.000 2.578 193 S HA 0.529 4.998 4.470 -0.001 0.000 0.283 193 S C -0.900 173.421 174.600 -0.464 0.000 1.195 193 S CA -0.729 57.272 58.200 -0.331 0.000 1.050 193 S CB 0.249 63.371 63.200 -0.129 0.000 1.012 193 S HN 0.332 nan 8.310 nan 0.000 0.511 194 Y N 0.789 121.125 120.300 0.059 0.000 2.499 194 Y HA 0.431 4.980 4.550 -0.002 0.000 0.347 194 Y C 0.302 176.220 175.900 0.031 0.000 0.987 194 Y CA -1.140 56.997 58.100 0.062 0.000 1.044 194 Y CB 1.306 39.780 38.460 0.024 0.000 1.245 194 Y HN 0.637 nan 8.280 nan 0.000 0.461 195 N N 3.529 122.336 118.700 0.178 0.000 2.437 195 N HA 0.471 5.211 4.740 -0.001 0.000 0.259 195 N C -1.261 174.281 175.510 0.053 0.000 0.983 195 N CA 0.018 53.112 53.050 0.074 0.000 0.937 195 N CB 0.611 39.115 38.487 0.028 0.000 1.122 195 N HN 0.699 nan 8.380 nan 0.000 0.499 196 I N 1.416 122.001 120.570 0.025 0.000 2.982 196 I HA 0.221 4.390 4.170 -0.001 0.000 0.312 196 I C 0.295 176.394 176.117 -0.030 0.000 1.041 196 I CA -1.162 60.139 61.300 0.002 0.000 1.053 196 I CB 1.376 39.379 38.000 0.005 0.000 1.248 196 I HN 0.511 nan 8.210 nan 0.000 0.471 197 N N 1.910 120.592 118.700 -0.031 0.000 2.408 197 N HA 0.260 4.999 4.740 -0.001 0.000 0.257 197 N C 0.555 176.037 175.510 -0.046 0.000 1.064 197 N CA 0.135 53.160 53.050 -0.042 0.000 0.952 197 N CB 1.510 39.979 38.487 -0.031 0.000 1.093 197 N HN 0.738 nan 8.380 nan 0.000 0.490 198 A N 4.260 127.043 122.820 -0.061 0.000 1.894 198 A HA -0.291 4.028 4.320 -0.001 0.000 0.220 198 A C 1.599 179.154 177.584 -0.048 0.000 1.237 198 A CA 2.194 54.190 52.037 -0.068 0.000 0.660 198 A CB -0.804 18.150 19.000 -0.076 0.000 0.835 198 A HN 0.813 nan 8.150 nan 0.000 0.461 199 D N -0.172 120.203 120.400 -0.042 0.000 2.149 199 D HA -0.185 4.454 4.640 -0.001 0.000 0.194 199 D C 1.938 178.225 176.300 -0.022 0.000 1.001 199 D CA 1.574 55.556 54.000 -0.030 0.000 0.849 199 D CB -0.457 40.326 40.800 -0.028 0.000 0.939 199 D HN 0.535 nan 8.370 nan 0.000 0.449 200 L N 0.426 121.635 121.223 -0.023 0.000 2.093 200 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 200 L C 2.623 179.482 176.870 -0.018 0.000 1.085 200 L CA 0.543 55.373 54.840 -0.018 0.000 0.755 200 L CB -0.363 41.685 42.059 -0.019 0.000 0.904 200 L HN -0.051 nan 8.230 nan 0.000 0.435 201 V N 0.177 120.077 119.914 -0.025 0.000 2.244 201 V HA -0.283 3.836 4.120 -0.001 0.000 0.244 201 V C 2.818 178.902 176.094 -0.016 0.000 1.042 201 V CA 1.801 64.087 62.300 -0.024 0.000 1.006 201 V CB -1.019 30.779 31.823 -0.040 0.000 0.641 201 V HN 0.467 nan 8.190 nan 0.000 0.446 202 A N 0.726 123.536 122.820 -0.018 0.000 1.903 202 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 202 A C 2.408 179.993 177.584 0.001 0.000 1.191 202 A CA 2.480 54.514 52.037 -0.004 0.000 0.638 202 A CB -1.433 17.566 19.000 -0.002 0.000 0.823 202 A HN 0.576 nan 8.150 nan 0.000 0.451 203 G N -0.917 107.883 108.800 -0.001 0.000 2.408 203 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.217 203 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.217 203 G C 1.522 176.424 174.900 0.003 0.000 1.150 203 G CA 1.022 46.124 45.100 0.003 0.000 0.776 203 G HN 0.420 nan 8.290 nan 0.000 0.542 204 K N 0.387 120.786 120.400 -0.000 0.000 2.288 204 K HA 0.124 4.443 4.320 -0.001 0.000 0.201 204 K C 2.428 179.030 176.600 0.004 0.000 1.048 204 K CA 0.223 56.511 56.287 0.001 0.000 0.956 204 K CB -0.458 32.040 32.500 -0.003 0.000 0.746 204 K HN 0.296 nan 8.250 nan 0.000 0.461 205 V N 1.235 121.151 119.914 0.004 0.000 2.591 205 V HA -0.114 4.005 4.120 -0.001 0.000 0.249 205 V C 2.302 178.404 176.094 0.013 0.000 1.053 205 V CA 1.560 63.865 62.300 0.008 0.000 1.068 205 V CB -0.436 31.392 31.823 0.009 0.000 0.689 205 V HN 0.220 nan 8.190 nan 0.000 0.462 206 A N -0.434 122.394 122.820 0.012 0.000 1.855 206 A HA -0.220 4.099 4.320 -0.001 0.000 0.215 206 A C 2.183 179.776 177.584 0.016 0.000 1.191 206 A CA 1.744 53.790 52.037 0.015 0.000 0.613 206 A CB -0.506 18.502 19.000 0.014 0.000 0.829 206 A HN 0.539 nan 8.150 nan 0.000 0.442 207 E N -0.393 119.815 120.200 0.014 0.000 2.070 207 E HA -0.223 4.126 4.350 -0.001 0.000 0.197 207 E C 2.325 178.934 176.600 0.014 0.000 1.004 207 E CA 1.156 57.565 56.400 0.014 0.000 0.805 207 E CB -0.290 29.416 29.700 0.010 0.000 0.744 207 E HN 0.600 nan 8.360 nan 0.000 0.451 208 A N 0.803 123.631 122.820 0.013 0.000 1.933 208 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 208 A C 2.059 179.652 177.584 0.016 0.000 1.175 208 A CA 1.134 53.179 52.037 0.013 0.000 0.628 208 A CB -0.417 18.590 19.000 0.012 0.000 0.814 208 A HN 0.170 nan 8.150 nan 0.000 0.444 209 L N -2.200 119.034 121.223 0.019 0.000 2.592 209 L HA 0.119 4.458 4.340 -0.001 0.000 0.227 209 L C 0.243 177.128 176.870 0.024 0.000 1.127 209 L CA -0.062 54.792 54.840 0.022 0.000 0.884 209 L CB -0.085 41.988 42.059 0.024 0.000 1.065 209 L HN 0.179 nan 8.230 nan 0.000 0.457 210 K N 0.866 121.280 120.400 0.023 0.000 3.451 210 K HA -0.193 4.126 4.320 -0.001 0.000 0.273 210 K C 0.291 176.911 176.600 0.032 0.000 0.944 210 K CA 0.586 56.889 56.287 0.026 0.000 0.734 210 K CB -1.313 31.202 32.500 0.025 0.000 1.437 210 K HN 0.404 nan 8.250 nan 0.000 0.454 211 A N 0.445 123.284 122.820 0.030 0.000 2.366 211 A HA 0.242 4.561 4.320 -0.001 0.000 0.250 211 A C 1.418 179.029 177.584 0.045 0.000 1.099 211 A CA 0.306 52.363 52.037 0.033 0.000 0.794 211 A CB 0.399 19.411 19.000 0.021 0.000 1.056 211 A HN 0.474 nan 8.150 nan 0.000 0.499 212 E N -0.180 120.053 120.200 0.055 0.000 2.086 212 E HA 0.044 4.393 4.350 -0.001 0.000 0.190 212 E C -0.019 176.612 176.600 0.052 0.000 0.975 212 E CA 1.461 57.916 56.400 0.091 0.000 0.813 212 E CB 0.042 29.844 29.700 0.170 0.000 0.768 212 E HN 0.565 nan 8.360 nan 0.000 0.457 213 K N -0.441 119.949 120.400 -0.017 0.000 2.502 213 K HA 0.369 4.688 4.320 -0.001 0.000 0.257 213 K C -1.722 174.845 176.600 -0.056 0.000 0.938 213 K CA -1.089 55.158 56.287 -0.067 0.000 0.819 213 K CB 2.186 34.533 32.500 -0.254 0.000 1.333 213 K HN -0.027 nan 8.250 nan 0.000 0.434 214 L N 2.910 124.120 121.223 -0.021 0.000 2.305 214 L HA 0.507 4.846 4.340 -0.001 0.000 0.284 214 L C -1.247 175.619 176.870 -0.007 0.000 1.013 214 L CA -0.173 54.665 54.840 -0.004 0.000 0.819 214 L CB 1.147 43.218 42.059 0.021 0.000 1.227 214 L HN 0.612 nan 8.230 nan 0.000 0.417 215 M N 6.827 126.415 119.600 -0.019 0.000 2.167 215 M HA 0.427 4.906 4.480 -0.001 0.000 0.333 215 M C -1.206 175.111 176.300 0.028 0.000 1.030 215 M CA -0.390 54.907 55.300 -0.005 0.000 0.963 215 M CB 1.648 34.218 32.600 -0.051 0.000 1.589 215 M HN 0.484 nan 8.290 nan 0.000 0.431 216 L N 5.236 126.479 121.223 0.033 0.000 2.295 216 L HA 0.477 4.816 4.340 -0.001 0.000 0.281 216 L C -0.591 176.277 176.870 -0.003 0.000 1.018 216 L CA -0.475 54.370 54.840 0.009 0.000 0.841 216 L CB 0.848 42.908 42.059 0.002 0.000 1.218 216 L HN 0.593 nan 8.230 nan 0.000 0.424 217 L N 3.122 124.330 121.223 -0.025 0.000 2.325 217 L HA 0.300 4.639 4.340 -0.001 0.000 0.284 217 L C 0.566 177.377 176.870 -0.097 0.000 1.089 217 L CA 0.321 55.130 54.840 -0.052 0.000 0.836 217 L CB 1.008 43.021 42.059 -0.077 0.000 1.184 217 L HN 0.584 nan 8.230 nan 0.000 0.444 218 T N 1.444 115.956 114.554 -0.070 0.000 2.844 218 T HA 0.265 4.614 4.350 -0.001 0.000 0.274 218 T C 0.723 175.378 174.700 -0.074 0.000 0.991 218 T CA -0.624 61.430 62.100 -0.076 0.000 0.983 218 T CB 1.096 69.929 68.868 -0.058 0.000 1.310 218 T HN 0.807 nan 8.240 nan 0.000 0.596 219 N N 0.713 119.373 118.700 -0.066 0.000 2.273 219 N HA 0.280 5.019 4.740 -0.001 0.000 0.231 219 N C -0.436 175.050 175.510 -0.040 0.000 1.134 219 N CA -0.329 52.689 53.050 -0.053 0.000 0.856 219 N CB 0.620 39.075 38.487 -0.053 0.000 1.068 219 N HN 0.264 nan 8.380 nan 0.000 0.510 220 I N 0.723 121.268 120.570 -0.041 0.000 2.656 220 I HA 0.227 4.396 4.170 -0.001 0.000 0.292 220 I C 0.631 176.729 176.117 -0.033 0.000 1.144 220 I CA -0.492 60.785 61.300 -0.038 0.000 1.038 220 I CB 2.226 40.193 38.000 -0.055 0.000 1.244 220 I HN 0.060 nan 8.210 nan 0.000 0.420 221 A N 4.576 127.381 122.820 -0.025 0.000 2.310 221 A HA 0.206 4.525 4.320 -0.001 0.000 0.216 221 A C 1.020 178.589 177.584 -0.025 0.000 1.197 221 A CA 1.666 53.691 52.037 -0.020 0.000 0.690 221 A CB -0.816 18.174 19.000 -0.016 0.000 0.779 221 A HN 1.464 nan 8.150 nan 0.000 0.496 222 G N -2.400 106.379 108.800 -0.035 0.000 2.270 222 G HA2 0.265 4.224 3.960 -0.001 0.000 0.268 222 G HA3 0.265 4.224 3.960 -0.001 0.000 0.268 222 G C -0.730 174.138 174.900 -0.053 0.000 1.312 222 G CA -0.381 44.695 45.100 -0.040 0.000 1.050 222 G HN 1.191 nan 8.290 nan 0.000 0.474 223 L N 1.230 122.420 121.223 -0.055 0.000 2.342 223 L HA 0.782 5.121 4.340 -0.001 0.000 0.285 223 L C 0.614 177.451 176.870 -0.054 0.000 1.095 223 L CA -0.101 54.702 54.840 -0.062 0.000 0.843 223 L CB 0.077 42.103 42.059 -0.055 0.000 1.201 223 L HN 0.613 nan 8.230 nan 0.000 0.445 224 M N 3.164 122.728 119.600 -0.061 0.000 2.267 224 M HA 0.307 4.786 4.480 -0.001 0.000 0.303 224 M C 0.148 176.426 176.300 -0.037 0.000 1.164 224 M CA -0.352 54.921 55.300 -0.044 0.000 1.060 224 M CB 1.049 33.624 32.600 -0.042 0.000 1.455 224 M HN 0.799 nan 8.290 nan 0.000 0.483 225 D N -0.112 120.276 120.400 -0.020 0.000 2.538 225 D HA 0.292 4.931 4.640 -0.001 0.000 0.262 225 D C 0.382 176.685 176.300 0.005 0.000 1.186 225 D CA -0.260 53.735 54.000 -0.009 0.000 1.090 225 D CB 0.225 41.021 40.800 -0.006 0.000 1.187 225 D HN 0.423 nan 8.370 nan 0.000 0.614 226 K N -0.665 119.742 120.400 0.011 0.000 1.978 226 K HA -0.169 4.150 4.320 -0.001 0.000 0.214 226 K C 1.928 178.539 176.600 0.017 0.000 1.049 226 K CA 1.629 57.928 56.287 0.020 0.000 0.939 226 K CB -0.441 32.069 32.500 0.016 0.000 0.721 226 K HN 0.399 nan 8.250 nan 0.000 0.441 227 Q N 0.092 119.898 119.800 0.010 0.000 2.557 227 Q HA 0.058 4.397 4.340 -0.001 0.000 0.217 227 Q C 0.624 176.628 176.000 0.006 0.000 0.978 227 Q CA 0.592 56.400 55.803 0.008 0.000 0.950 227 Q CB 0.146 28.887 28.738 0.005 0.000 0.991 227 Q HN 0.585 nan 8.270 nan 0.000 0.533 228 G N 0.306 109.109 108.800 0.005 0.000 2.160 228 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.251 228 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.251 228 G C -0.235 174.662 174.900 -0.006 0.000 1.008 228 G CA -0.237 44.863 45.100 -0.000 0.000 0.724 228 G HN 0.215 nan 8.290 nan 0.000 0.514 229 Q N -0.164 119.632 119.800 -0.007 0.000 2.241 229 Q HA 0.497 4.836 4.340 -0.001 0.000 0.254 229 Q C 0.781 176.772 176.000 -0.016 0.000 0.917 229 Q CA -0.607 55.191 55.803 -0.009 0.000 0.919 229 Q CB 2.013 30.747 28.738 -0.007 0.000 1.237 229 Q HN 0.272 nan 8.270 nan 0.000 0.434 230 V N 4.028 123.932 119.914 -0.017 0.000 2.617 230 V HA -0.013 4.106 4.120 -0.001 0.000 0.304 230 V C 0.785 176.863 176.094 -0.026 0.000 1.040 230 V CA 0.425 62.711 62.300 -0.024 0.000 1.149 230 V CB -0.328 31.482 31.823 -0.023 0.000 0.914 230 V HN 0.565 nan 8.190 nan 0.000 0.487 231 L N 4.149 125.352 121.223 -0.033 0.000 2.365 231 L HA 0.874 5.214 4.340 -0.001 0.000 0.267 231 L C 0.250 177.093 176.870 -0.045 0.000 1.033 231 L CA 0.002 54.822 54.840 -0.034 0.000 0.802 231 L CB 2.162 44.202 42.059 -0.032 0.000 1.267 231 L HN 0.878 nan 8.230 nan 0.000 0.457 232 T N -1.128 113.399 114.554 -0.046 0.000 2.629 232 T HA 0.302 4.651 4.350 -0.001 0.000 0.289 232 T C 0.202 174.869 174.700 -0.054 0.000 1.899 232 T CA -0.012 62.050 62.100 -0.063 0.000 0.967 232 T CB 0.170 68.992 68.868 -0.077 0.000 2.011 232 T HN 1.013 nan 8.240 nan 0.000 0.495 233 G N -0.730 108.029 108.800 -0.069 0.000 2.280 233 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.282 233 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.282 233 G C 0.680 175.561 174.900 -0.031 0.000 1.000 233 G CA 1.576 46.646 45.100 -0.050 0.000 0.751 233 G HN 1.474 nan 8.290 nan 0.000 0.515 234 L N -0.878 120.325 121.223 -0.032 0.000 2.569 234 L HA 0.965 5.304 4.340 -0.001 0.000 0.247 234 L C 1.102 177.963 176.870 -0.016 0.000 1.135 234 L CA 0.389 55.217 54.840 -0.020 0.000 0.812 234 L CB 0.550 42.597 42.059 -0.020 0.000 1.431 234 L HN 1.452 nan 8.230 nan 0.000 0.499 235 S N -2.530 113.164 115.700 -0.009 0.000 2.766 235 S HA 0.424 4.893 4.470 -0.001 0.000 0.307 235 S C 1.028 175.625 174.600 -0.004 0.000 1.121 235 S CA 0.483 58.681 58.200 -0.004 0.000 0.980 235 S CB 1.058 64.258 63.200 -0.000 0.000 1.159 235 S HN 0.904 nan 8.310 nan 0.000 0.546 236 T N 0.672 115.226 114.554 -0.000 0.000 2.569 236 T HA -0.137 4.212 4.350 -0.001 0.000 0.263 236 T C 1.643 176.343 174.700 -0.000 0.000 1.074 236 T CA 2.063 64.163 62.100 0.000 0.000 1.176 236 T CB -0.891 67.980 68.868 0.004 0.000 0.863 236 T HN 0.813 nan 8.240 nan 0.000 0.410 237 E N 0.191 120.392 120.200 0.001 0.000 2.130 237 E HA -0.270 4.079 4.350 -0.001 0.000 0.196 237 E C 2.249 178.848 176.600 -0.000 0.000 0.998 237 E CA 1.572 57.973 56.400 0.001 0.000 0.806 237 E CB -0.129 29.573 29.700 0.002 0.000 0.738 237 E HN 0.554 nan 8.360 nan 0.000 0.459 238 Q N -0.142 119.657 119.800 -0.002 0.000 2.050 238 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 238 Q C 2.173 178.171 176.000 -0.004 0.000 0.980 238 Q CA 1.910 57.711 55.803 -0.003 0.000 0.840 238 Q CB 0.128 28.863 28.738 -0.005 0.000 0.898 238 Q HN 0.239 nan 8.270 nan 0.000 0.424 239 V N 1.707 121.618 119.914 -0.006 0.000 2.515 239 V HA -0.212 3.908 4.120 -0.001 0.000 0.250 239 V C 1.847 177.939 176.094 -0.004 0.000 1.058 239 V CA 1.573 63.869 62.300 -0.007 0.000 1.064 239 V CB -0.628 31.190 31.823 -0.010 0.000 0.675 239 V HN 0.436 nan 8.190 nan 0.000 0.461 240 N N 0.192 118.891 118.700 -0.002 0.000 2.289 240 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 240 N C 1.720 177.231 175.510 0.002 0.000 1.016 240 N CA 1.159 54.210 53.050 0.001 0.000 0.872 240 N CB 0.003 38.490 38.487 0.001 0.000 0.973 240 N HN 0.643 nan 8.380 nan 0.000 0.433 241 E N 1.210 121.410 120.200 0.001 0.000 2.005 241 E HA -0.094 4.255 4.350 -0.001 0.000 0.198 241 E C 1.969 178.571 176.600 0.004 0.000 1.010 241 E CA 0.846 57.247 56.400 0.002 0.000 0.825 241 E CB -0.244 29.456 29.700 0.001 0.000 0.769 241 E HN 0.242 nan 8.360 nan 0.000 0.456 242 L N 0.727 121.951 121.223 0.002 0.000 2.447 242 L HA -0.161 4.178 4.340 -0.001 0.000 0.225 242 L C 2.404 179.279 176.870 0.009 0.000 1.148 242 L CA 0.131 54.973 54.840 0.004 0.000 0.808 242 L CB -0.304 41.755 42.059 -0.001 0.000 0.928 242 L HN 0.179 nan 8.230 nan 0.000 0.448 243 I N 0.165 120.740 120.570 0.008 0.000 2.252 243 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 243 I C 2.645 178.773 176.117 0.018 0.000 1.102 243 I CA 1.408 62.715 61.300 0.013 0.000 1.385 243 I CB -0.155 37.851 38.000 0.010 0.000 1.064 243 I HN 0.167 nan 8.210 nan 0.000 0.414 244 A N -0.590 122.237 122.820 0.013 0.000 1.902 244 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 244 A C 2.149 179.742 177.584 0.015 0.000 1.181 244 A CA 1.964 54.008 52.037 0.012 0.000 0.623 244 A CB -0.831 18.174 19.000 0.008 0.000 0.818 244 A HN 0.449 nan 8.150 nan 0.000 0.443 245 D N -0.766 119.643 120.400 0.015 0.000 2.271 245 D HA -0.079 4.561 4.640 -0.001 0.000 0.207 245 D C 1.515 177.831 176.300 0.026 0.000 0.983 245 D CA 1.616 55.626 54.000 0.017 0.000 0.878 245 D CB -0.335 40.475 40.800 0.016 0.000 0.920 245 D HN 0.647 nan 8.370 nan 0.000 0.479 246 G N -0.640 108.179 108.800 0.032 0.000 2.153 246 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.252 246 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.252 246 G C 1.196 176.144 174.900 0.079 0.000 0.994 246 G CA 1.050 46.179 45.100 0.048 0.000 0.698 246 G HN 0.357 nan 8.290 nan 0.000 0.521 247 T N 0.242 114.834 114.554 0.063 0.000 2.759 247 T HA 0.019 4.368 4.350 -0.001 0.000 0.269 247 T C 1.429 176.181 174.700 0.087 0.000 1.042 247 T CA 1.392 63.536 62.100 0.073 0.000 1.140 247 T CB 0.025 68.911 68.868 0.030 0.000 0.864 247 T HN 0.526 nan 8.240 nan 0.000 0.455 248 I N 1.129 121.731 120.570 0.052 0.000 2.532 248 I HA 0.425 4.594 4.170 -0.001 0.000 0.292 248 I C -0.281 175.904 176.117 0.114 0.000 1.014 248 I CA -0.888 60.406 61.300 -0.010 0.000 1.340 248 I CB 0.775 38.760 38.000 -0.024 0.000 1.422 248 I HN 0.255 nan 8.210 nan 0.000 0.528 249 Y N 2.535 122.833 120.300 -0.005 0.000 2.788 249 Y HA 0.765 5.314 4.550 -0.001 0.000 0.335 249 Y C 0.175 176.073 175.900 -0.003 0.000 1.287 249 Y CA -0.922 57.176 58.100 -0.004 0.000 1.068 249 Y CB 0.082 38.539 38.460 -0.005 0.000 1.340 249 Y HN 0.922 nan 8.280 nan 0.000 0.449 250 G N 0.354 109.342 108.800 0.313 0.000 2.575 250 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.267 250 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.267 250 G C 0.770 175.711 174.900 0.070 0.000 1.264 250 G CA 0.327 45.536 45.100 0.182 0.000 0.935 250 G HN 1.987 nan 8.290 nan 0.000 0.568 251 G N -1.151 107.672 108.800 0.038 0.000 3.234 251 G HA2 0.342 4.301 3.960 -0.001 0.000 0.221 251 G HA3 0.342 4.301 3.960 -0.001 0.000 0.221 251 G C 1.194 176.082 174.900 -0.020 0.000 1.229 251 G CA 1.495 46.602 45.100 0.012 0.000 0.909 251 G HN 0.704 nan 8.290 nan 0.000 0.510 252 M N -0.587 118.987 119.600 -0.042 0.000 2.552 252 M HA 0.386 4.865 4.480 -0.001 0.000 0.264 252 M C 1.987 178.261 176.300 -0.044 0.000 1.159 252 M CA 0.519 55.776 55.300 -0.071 0.000 1.176 252 M CB -0.161 32.352 32.600 -0.145 0.000 1.327 252 M HN 0.099 nan 8.290 nan 0.000 0.481 253 L N 1.481 122.692 121.223 -0.021 0.000 1.963 253 L HA -0.175 4.164 4.340 -0.001 0.000 0.220 253 L C -0.795 176.073 176.870 -0.004 0.000 1.076 253 L CA 2.674 57.513 54.840 -0.001 0.000 0.772 253 L CB -1.546 40.529 42.059 0.026 0.000 0.892 253 L HN 0.235 nan 8.230 nan 0.000 0.435 254 P HA -0.180 nan 4.420 nan 0.000 0.219 254 P C 1.408 178.702 177.300 -0.011 0.000 1.150 254 P CA 1.399 64.496 63.100 -0.004 0.000 0.814 254 P CB 0.006 31.706 31.700 0.000 0.000 0.787 255 K N 0.003 120.393 120.400 -0.017 0.000 2.063 255 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 255 K C 2.105 178.695 176.600 -0.018 0.000 1.048 255 K CA 1.360 57.634 56.287 -0.022 0.000 0.928 255 K CB -0.536 31.945 32.500 -0.032 0.000 0.713 255 K HN -0.004 nan 8.250 nan 0.000 0.442 256 I N 0.799 121.357 120.570 -0.020 0.000 2.394 256 I HA -0.192 3.977 4.170 -0.001 0.000 0.251 256 I C 2.143 178.254 176.117 -0.009 0.000 1.136 256 I CA 1.065 62.355 61.300 -0.017 0.000 1.425 256 I CB -0.061 37.927 38.000 -0.021 0.000 1.079 256 I HN 0.069 nan 8.210 nan 0.000 0.425 257 R N -0.929 119.567 120.500 -0.007 0.000 2.189 257 R HA -0.069 4.270 4.340 -0.001 0.000 0.218 257 R C 2.317 178.615 176.300 -0.003 0.000 1.074 257 R CA 0.845 56.943 56.100 -0.004 0.000 0.991 257 R CB -0.724 29.575 30.300 -0.002 0.000 0.883 257 R HN 0.407 nan 8.270 nan 0.000 0.457 258 C N 0.448 119.745 119.300 -0.005 0.000 2.453 258 C HA -0.030 4.429 4.460 -0.001 0.000 0.277 258 C C 2.893 177.884 174.990 0.001 0.000 1.262 258 C CA 1.056 60.072 59.018 -0.004 0.000 1.718 258 C CB -0.725 27.011 27.740 -0.007 0.000 2.031 258 C HN 0.582 nan 8.230 nan 0.000 0.480 259 A N 0.325 123.146 122.820 0.002 0.000 1.832 259 A HA -0.058 4.261 4.320 -0.001 0.000 0.214 259 A C 2.069 179.659 177.584 0.009 0.000 1.200 259 A CA 1.695 53.737 52.037 0.009 0.000 0.610 259 A CB -0.962 18.043 19.000 0.008 0.000 0.842 259 A HN 0.588 nan 8.150 nan 0.000 0.444 260 L N -0.774 120.452 121.223 0.004 0.000 2.026 260 L HA -0.381 3.958 4.340 -0.001 0.000 0.231 260 L C 2.670 179.544 176.870 0.006 0.000 1.095 260 L CA 2.420 57.262 54.840 0.004 0.000 0.810 260 L CB -1.008 41.051 42.059 0.001 0.000 0.909 260 L HN 0.519 nan 8.230 nan 0.000 0.444 261 E N -0.379 119.823 120.200 0.005 0.000 2.033 261 E HA -0.293 4.056 4.350 -0.001 0.000 0.199 261 E C 2.223 178.828 176.600 0.008 0.000 1.011 261 E CA 1.512 57.914 56.400 0.005 0.000 0.815 261 E CB -0.293 29.408 29.700 0.002 0.000 0.755 261 E HN 0.519 nan 8.360 nan 0.000 0.451 262 A N 0.621 123.447 122.820 0.010 0.000 1.909 262 A HA -0.298 4.021 4.320 -0.001 0.000 0.221 262 A C 2.501 180.096 177.584 0.019 0.000 1.223 262 A CA 2.314 54.360 52.037 0.014 0.000 0.658 262 A CB -1.217 17.793 19.000 0.017 0.000 0.831 262 A HN 0.176 nan 8.150 nan 0.000 0.462 263 V N -0.224 119.703 119.914 0.020 0.000 2.220 263 V HA -0.361 3.758 4.120 -0.001 0.000 0.246 263 V C 2.598 178.704 176.094 0.019 0.000 1.049 263 V CA 2.397 64.711 62.300 0.024 0.000 1.003 263 V CB -1.136 30.700 31.823 0.022 0.000 0.634 263 V HN 0.690 nan 8.190 nan 0.000 0.444 264 Q N 0.214 120.022 119.800 0.014 0.000 2.297 264 Q HA -0.115 4.224 4.340 -0.001 0.000 0.208 264 Q C 1.910 177.917 176.000 0.012 0.000 0.981 264 Q CA 1.252 57.062 55.803 0.012 0.000 0.876 264 Q CB -0.401 28.342 28.738 0.008 0.000 0.921 264 Q HN 0.729 nan 8.270 nan 0.000 0.446 265 G N -0.870 107.937 108.800 0.013 0.000 3.327 265 G HA2 0.299 4.259 3.960 -0.001 0.000 0.240 265 G HA3 0.299 4.259 3.960 -0.001 0.000 0.240 265 G C 0.799 175.708 174.900 0.016 0.000 1.222 265 G CA 0.290 45.398 45.100 0.012 0.000 0.871 265 G HN 0.435 nan 8.290 nan 0.000 0.525 266 G N -0.934 107.877 108.800 0.019 0.000 2.345 266 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 266 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 266 G C 0.518 175.435 174.900 0.028 0.000 1.058 266 G CA -0.014 45.100 45.100 0.022 0.000 0.632 266 G HN 0.711 nan 8.290 nan 0.000 0.508 267 V N 2.832 122.764 119.914 0.029 0.000 2.557 267 V HA 0.196 4.316 4.120 -0.001 0.000 0.301 267 V C 2.060 178.182 176.094 0.046 0.000 1.026 267 V CA 1.603 63.924 62.300 0.036 0.000 1.137 267 V CB 1.001 32.843 31.823 0.032 0.000 0.917 267 V HN 0.515 nan 8.190 nan 0.000 0.484 268 T N 3.530 118.119 114.554 0.058 0.000 2.746 268 T HA -0.061 4.288 4.350 -0.001 0.000 0.267 268 T C 0.654 175.405 174.700 0.086 0.000 1.039 268 T CA 1.620 63.764 62.100 0.073 0.000 1.142 268 T CB -0.027 68.896 68.868 0.092 0.000 0.866 268 T HN 0.890 nan 8.240 nan 0.000 0.444 269 S N -0.679 115.081 115.700 0.100 0.000 2.537 269 S HA 0.752 5.221 4.470 -0.001 0.000 0.271 269 S C -1.256 173.442 174.600 0.164 0.000 1.148 269 S CA -1.075 57.206 58.200 0.135 0.000 0.868 269 S CB 2.136 65.459 63.200 0.204 0.000 1.115 269 S HN 0.396 nan 8.310 nan 0.000 0.461 270 A N 1.967 124.887 122.820 0.167 0.000 2.342 270 A HA 0.780 5.099 4.320 -0.001 0.000 0.323 270 A C -0.781 176.936 177.584 0.221 0.000 1.125 270 A CA -0.673 51.462 52.037 0.164 0.000 0.785 270 A CB 0.776 19.817 19.000 0.069 0.000 1.221 270 A HN 0.921 nan 8.150 nan 0.000 0.463 271 H N 2.331 121.385 119.070 -0.026 0.000 2.589 271 H HA 0.390 4.945 4.556 -0.002 0.000 0.335 271 H C -1.037 174.274 175.328 -0.028 0.000 1.019 271 H CA -0.435 55.595 56.048 -0.030 0.000 1.213 271 H CB 1.568 31.303 29.762 -0.045 0.000 1.472 271 H HN 0.510 nan 8.280 nan 0.000 0.508 272 I N 5.953 126.551 120.570 0.047 0.000 2.307 272 I HA 0.279 4.448 4.170 -0.001 0.000 0.289 272 I C -0.271 175.852 176.117 0.010 0.000 1.021 272 I CA -0.166 61.143 61.300 0.014 0.000 1.224 272 I CB 0.689 38.679 38.000 -0.017 0.000 1.376 272 I HN 0.339 nan 8.210 nan 0.000 0.470 273 I N 4.537 125.119 120.570 0.019 0.000 2.828 273 I HA 0.249 4.418 4.170 -0.001 0.000 0.302 273 I C -0.326 175.792 176.117 0.003 0.000 1.101 273 I CA -0.808 60.503 61.300 0.019 0.000 1.031 273 I CB 2.371 40.400 38.000 0.048 0.000 1.231 273 I HN 0.410 nan 8.210 nan 0.000 0.427 274 D N 3.525 123.926 120.400 0.002 0.000 2.338 274 D HA 0.118 4.757 4.640 -0.001 0.000 0.255 274 D C 0.852 177.158 176.300 0.010 0.000 1.237 274 D CA 0.051 54.049 54.000 -0.005 0.000 0.883 274 D CB 1.410 42.209 40.800 -0.003 0.000 1.087 274 D HN 0.724 nan 8.370 nan 0.000 0.485 275 G N 3.737 112.535 108.800 -0.004 0.000 3.327 275 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.240 275 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.240 275 G C 1.263 176.184 174.900 0.036 0.000 1.222 275 G CA -0.208 44.906 45.100 0.023 0.000 0.871 275 G HN 0.449 nan 8.290 nan 0.000 0.525 276 R N -0.686 119.828 120.500 0.024 0.000 2.146 276 R HA 0.113 4.452 4.340 -0.001 0.000 0.206 276 R C 0.641 176.969 176.300 0.046 0.000 1.049 276 R CA -0.126 55.992 56.100 0.030 0.000 1.029 276 R CB 0.084 30.391 30.300 0.011 0.000 0.949 276 R HN 0.213 nan 8.270 nan 0.000 0.471 277 V N 4.334 124.272 119.914 0.040 0.000 2.644 277 V HA -0.017 4.102 4.120 -0.001 0.000 0.305 277 V C -2.114 174.015 176.094 0.058 0.000 1.053 277 V CA -0.648 61.677 62.300 0.042 0.000 1.186 277 V CB 0.178 32.022 31.823 0.035 0.000 0.895 277 V HN 0.046 nan 8.190 nan 0.000 0.490 278 P HA 0.228 nan 4.420 nan 0.000 0.275 278 P C 0.397 177.729 177.300 0.053 0.000 1.228 278 P CA -0.119 63.019 63.100 0.062 0.000 0.786 278 P CB 0.168 31.899 31.700 0.051 0.000 0.927 279 N N 0.379 119.109 118.700 0.050 0.000 2.713 279 N HA -0.307 4.432 4.740 -0.001 0.000 0.251 279 N C 1.012 176.522 175.510 -0.001 0.000 1.117 279 N CA 0.471 53.530 53.050 0.015 0.000 0.770 279 N CB -1.257 37.245 38.487 0.026 0.000 1.137 279 N HN 0.458 nan 8.380 nan 0.000 0.566 280 A N 0.137 122.977 122.820 0.034 0.000 1.917 280 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 280 A C 2.219 179.797 177.584 -0.011 0.000 1.182 280 A CA 2.048 54.100 52.037 0.026 0.000 0.633 280 A CB -0.539 18.494 19.000 0.055 0.000 0.819 280 A HN 0.300 nan 8.150 nan 0.000 0.448 281 V N -0.075 119.834 119.914 -0.009 0.000 2.427 281 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 281 V C 2.409 178.372 176.094 -0.218 0.000 1.051 281 V CA 1.933 64.190 62.300 -0.071 0.000 1.048 281 V CB -0.381 31.427 31.823 -0.024 0.000 0.666 281 V HN 0.606 nan 8.190 nan 0.000 0.456 282 L N -0.825 120.229 121.223 -0.282 0.000 2.141 282 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 282 L C 2.330 178.848 176.870 -0.585 0.000 1.094 282 L CA 1.279 55.762 54.840 -0.596 0.000 0.763 282 L CB -0.505 41.212 42.059 -0.569 0.000 0.908 282 L HN 0.319 nan 8.230 nan 0.000 0.437 283 L N -0.539 120.550 121.223 -0.223 0.000 2.187 283 L HA -0.211 4.128 4.340 -0.001 0.000 0.213 283 L C 2.430 179.262 176.870 -0.063 0.000 1.100 283 L CA 0.875 55.680 54.840 -0.059 0.000 0.765 283 L CB -0.471 41.590 42.059 0.002 0.000 0.904 283 L HN 0.222 nan 8.230 nan 0.000 0.437 284 E N 0.618 120.744 120.200 -0.123 0.000 2.107 284 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 284 E C 2.034 178.543 176.600 -0.152 0.000 0.982 284 E CA 0.961 57.310 56.400 -0.085 0.000 0.809 284 E CB -0.050 29.578 29.700 -0.119 0.000 0.756 284 E HN 0.659 nan 8.360 nan 0.000 0.459 285 I N -3.174 117.225 120.570 -0.285 0.000 2.852 285 I HA 0.058 4.227 4.170 -0.001 0.000 0.264 285 I C 1.678 177.949 176.117 0.256 0.000 1.179 285 I CA 0.634 61.819 61.300 -0.191 0.000 1.480 285 I CB -0.322 37.472 38.000 -0.344 0.000 1.111 285 I HN -0.071 nan 8.210 nan 0.000 0.441 286 F N 2.058 122.074 119.950 0.109 0.000 2.367 286 F HA 0.081 4.608 4.527 -0.001 0.000 0.298 286 F C 0.692 176.522 175.800 0.050 0.000 1.094 286 F CA 0.038 58.133 58.000 0.158 0.000 1.409 286 F CB 0.191 39.258 39.000 0.112 0.000 1.064 286 F HN -0.002 nan 8.300 nan 0.000 0.528 287 T N 0.405 115.017 114.554 0.097 0.000 2.788 287 T HA 0.059 4.408 4.350 -0.001 0.000 0.296 287 T C 0.369 174.878 174.700 -0.318 0.000 1.009 287 T CA -0.476 61.510 62.100 -0.190 0.000 0.949 287 T CB 1.436 70.279 68.868 -0.042 0.000 0.946 287 T HN 0.198 nan 8.240 nan 0.000 0.453 288 D N 4.113 124.015 120.400 -0.830 0.000 2.242 288 D HA -0.304 4.335 4.640 -0.001 0.000 0.190 288 D C 2.089 178.316 176.300 -0.123 0.000 1.012 288 D CA 2.683 56.397 54.000 -0.476 0.000 0.875 288 D CB -0.059 40.453 40.800 -0.480 0.000 0.922 288 D HN 0.504 nan 8.370 nan 0.000 0.448 289 S N -0.733 114.894 115.700 -0.122 0.000 2.378 289 S HA 0.103 4.573 4.470 -0.001 0.000 0.221 289 S C 1.366 175.954 174.600 -0.020 0.000 1.037 289 S CA 1.058 59.230 58.200 -0.048 0.000 1.069 289 S CB -1.130 62.042 63.200 -0.047 0.000 1.006 289 S HN 1.243 nan 8.310 nan 0.000 0.423 290 G N -1.086 107.710 108.800 -0.008 0.000 2.801 290 G HA2 0.167 4.126 3.960 -0.001 0.000 0.648 290 G HA3 0.167 4.126 3.960 -0.001 0.000 0.648 290 G C -0.317 174.574 174.900 -0.015 0.000 1.415 290 G CA -0.376 44.728 45.100 0.007 0.000 0.887 290 G HN 0.726 nan 8.290 nan 0.000 0.627 291 V N 1.823 121.746 119.914 0.015 0.000 3.649 291 V HA 0.427 4.546 4.120 -0.001 0.000 0.275 291 V C 1.798 177.888 176.094 -0.006 0.000 1.281 291 V CA 2.379 64.682 62.300 0.006 0.000 1.143 291 V CB -0.098 31.737 31.823 0.019 0.000 0.892 291 V HN 1.263 nan 8.190 nan 0.000 0.441 292 G N -0.575 108.212 108.800 -0.021 0.000 3.244 292 G HA2 0.313 4.272 3.960 -0.001 0.000 0.197 292 G HA3 0.313 4.272 3.960 -0.001 0.000 0.197 292 G C -0.431 174.428 174.900 -0.067 0.000 1.531 292 G CA 0.076 45.157 45.100 -0.032 0.000 0.747 292 G HN 0.186 nan 8.290 nan 0.000 0.763 293 T N 0.960 115.464 114.554 -0.082 0.000 2.786 293 T HA 0.542 4.891 4.350 -0.001 0.000 0.283 293 T C -1.062 173.533 174.700 -0.175 0.000 0.992 293 T CA -0.096 61.943 62.100 -0.102 0.000 0.954 293 T CB 1.459 70.286 68.868 -0.069 0.000 0.934 293 T HN 0.425 nan 8.240 nan 0.000 0.440 294 L N 5.676 126.769 121.223 -0.217 0.000 2.316 294 L HA 0.661 5.000 4.340 -0.001 0.000 0.280 294 L C -1.166 175.608 176.870 -0.159 0.000 1.006 294 L CA -0.594 54.052 54.840 -0.322 0.000 0.836 294 L CB 0.380 42.184 42.059 -0.425 0.000 1.221 294 L HN 0.613 nan 8.230 nan 0.000 0.418 295 I N 5.024 125.534 120.570 -0.100 0.000 2.336 295 I HA 0.610 4.779 4.170 -0.001 0.000 0.292 295 I C 0.020 176.134 176.117 -0.005 0.000 0.991 295 I CA -0.169 61.108 61.300 -0.039 0.000 1.227 295 I CB 1.632 39.621 38.000 -0.018 0.000 1.366 295 I HN 0.792 nan 8.210 nan 0.000 0.466 296 S N 3.805 119.505 115.700 0.001 0.000 2.636 296 S HA 0.501 4.971 4.470 -0.001 0.000 0.268 296 S C -0.759 173.850 174.600 0.015 0.000 1.159 296 S CA -0.741 57.473 58.200 0.023 0.000 0.815 296 S CB 1.945 65.167 63.200 0.037 0.000 1.130 296 S HN 0.714 nan 8.310 nan 0.000 0.471 297 N N -0.524 118.189 118.700 0.021 0.000 2.162 297 N HA 0.239 4.978 4.740 -0.001 0.000 0.232 297 N C 0.148 175.669 175.510 0.019 0.000 1.361 297 N CA -0.415 52.644 53.050 0.016 0.000 0.786 297 N CB 0.246 38.740 38.487 0.012 0.000 1.290 297 N HN 0.446 nan 8.380 nan 0.000 0.505 298 R N 1.011 121.526 120.500 0.025 0.000 1.909 298 R HA 0.658 4.998 4.340 -0.001 0.000 0.173 298 R C 0.232 176.545 176.300 0.022 0.000 1.536 298 R CA 2.274 58.389 56.100 0.025 0.000 1.352 298 R CB -0.598 29.721 30.300 0.031 0.000 0.888 298 R HN 0.358 nan 8.270 nan 0.000 0.503 299 K N 0.000 120.415 120.400 0.026 0.000 2.780 299 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 299 K CA 0.000 nan 56.287 nan 0.000 0.838 299 K CB 0.000 nan 32.500 nan 0.000 1.064 299 K HN 0.000 nan 8.250 nan 0.000 0.543