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 3lh8_1_B DATA FIRST_RESID 9 DATA SEQUENCE SVEVEILLND AESRKRAEHK TEDGKKEKYF LFYDGETVSG KVSLSLKNPN DATA SEQUENCE KRLEHQGIKI EFIGQIELYY DRGNHHEFVS LVKDLARPGE ITQSQAFDFE DATA SEQUENCE FTHVEKPYES YTGQNVKLRY FLRATISRRL NDVVKEMDIV VHTLSTYPEL DATA SEQUENCE NSSIKMEVGI EDCLHIEFEY NKSKYHLKDV IVGKIYFLSV EIKIKHMEID DATA SEQUENCE IIKRETTGTG PNVYHENDTI AKYEIMDXXX XXXESIPIRL FLAGYELTPT DATA SEQUENCE MRDINKKFSV RYYLNLVLID EEERRYFKQQ EVVLWRKG 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.619 174.600 0.031 0.000 1.055 9 S CA 0.000 58.215 58.200 0.026 0.000 1.107 9 S CB 0.000 63.216 63.200 0.027 0.000 0.593 10 V N 2.159 122.092 119.914 0.033 0.000 2.815 10 V HA 0.735 4.856 4.120 0.002 0.000 0.314 10 V C -0.674 175.439 176.094 0.033 0.000 1.064 10 V CA -0.595 61.727 62.300 0.037 0.000 0.952 10 V CB 1.689 33.538 31.823 0.042 0.000 1.020 10 V HN 0.536 nan 8.190 nan 0.000 0.439 11 E N 1.417 121.639 120.200 0.037 0.000 2.145 11 E HA 0.565 4.916 4.350 0.002 0.000 0.262 11 E C -1.507 175.121 176.600 0.047 0.000 0.883 11 E CA -0.449 55.973 56.400 0.037 0.000 0.748 11 E CB 2.031 31.752 29.700 0.034 0.000 1.140 11 E HN 0.605 nan 8.360 nan 0.000 0.417 12 V N 4.017 123.959 119.914 0.047 0.000 2.407 12 V HA 0.290 4.411 4.120 0.002 0.000 0.278 12 V C 0.068 176.204 176.094 0.069 0.000 1.037 12 V CA -0.368 61.968 62.300 0.060 0.000 0.900 12 V CB 1.392 33.245 31.823 0.049 0.000 0.983 12 V HN 0.683 nan 8.190 nan 0.000 0.459 13 E N 3.651 123.904 120.200 0.088 0.000 2.222 13 E HA 0.594 4.945 4.350 0.002 0.000 0.267 13 E C -1.324 175.358 176.600 0.136 0.000 0.884 13 E CA -0.745 55.715 56.400 0.101 0.000 0.764 13 E CB 2.182 31.936 29.700 0.090 0.000 1.169 13 E HN 0.589 nan 8.360 nan 0.000 0.413 14 I N 4.904 125.569 120.570 0.158 0.000 2.339 14 I HA 0.278 4.449 4.170 0.002 0.000 0.290 14 I C -0.781 175.465 176.117 0.214 0.000 0.994 14 I CA -0.460 60.971 61.300 0.218 0.000 1.191 14 I CB 0.814 38.945 38.000 0.219 0.000 1.343 14 I HN 0.272 nan 8.210 nan 0.000 0.458 15 L N 7.256 128.598 121.223 0.198 0.000 2.349 15 L HA 0.525 4.866 4.340 0.002 0.000 0.278 15 L C -0.457 176.429 176.870 0.027 0.000 0.996 15 L CA -0.545 54.360 54.840 0.109 0.000 0.825 15 L CB 1.449 43.548 42.059 0.068 0.000 1.243 15 L HN 0.409 nan 8.230 nan 0.000 0.412 16 L N 2.807 123.998 121.223 -0.054 0.000 2.371 16 L HA 0.298 4.639 4.340 0.002 0.000 0.272 16 L C 0.352 177.119 176.870 -0.171 0.000 1.124 16 L CA -0.636 54.112 54.840 -0.154 0.000 0.816 16 L CB 0.474 42.323 42.059 -0.350 0.000 1.129 16 L HN 0.594 nan 8.230 nan 0.000 0.448 17 N N 1.782 120.377 118.700 -0.175 0.000 2.441 17 N HA -0.058 4.683 4.740 0.002 0.000 0.251 17 N C 0.133 175.570 175.510 -0.122 0.000 1.242 17 N CA 0.232 53.198 53.050 -0.140 0.000 0.898 17 N CB 0.297 38.697 38.487 -0.144 0.000 1.100 17 N HN 0.554 nan 8.380 nan 0.000 0.443 18 D N -0.337 120.011 120.400 -0.086 0.000 2.751 18 D HA -0.226 4.415 4.640 0.002 0.000 0.233 18 D C 1.011 177.269 176.300 -0.071 0.000 1.149 18 D CA 0.810 54.770 54.000 -0.065 0.000 0.682 18 D CB -0.745 40.017 40.800 -0.064 0.000 1.068 18 D HN 0.642 nan 8.370 nan 0.000 0.429 19 A N 1.191 123.966 122.820 -0.074 0.000 1.859 19 A HA -0.268 4.053 4.320 0.002 0.000 0.218 19 A C 1.936 179.614 177.584 0.157 0.000 1.209 19 A CA 2.187 54.206 52.037 -0.029 0.000 0.639 19 A CB -0.236 18.796 19.000 0.054 0.000 0.835 19 A HN 0.401 nan 8.150 nan 0.000 0.450 20 E N 0.205 120.469 120.200 0.107 0.000 2.494 20 E HA 0.033 4.384 4.350 0.002 0.000 0.193 20 E C 1.237 177.874 176.600 0.061 0.000 1.074 20 E CA 1.052 57.512 56.400 0.101 0.000 0.867 20 E CB -0.454 29.285 29.700 0.065 0.000 0.924 20 E HN 0.439 nan 8.360 nan 0.000 0.502 21 S N 0.241 115.966 115.700 0.042 0.000 2.512 21 S HA 0.082 4.553 4.470 0.002 0.000 0.216 21 S C 0.804 175.411 174.600 0.012 0.000 1.006 21 S CA -0.445 57.765 58.200 0.017 0.000 0.915 21 S CB 0.033 63.230 63.200 -0.005 0.000 0.824 21 S HN 0.418 nan 8.310 nan 0.000 0.497 22 R N 1.601 122.121 120.500 0.034 0.000 2.598 22 R HA 0.477 4.818 4.340 0.002 0.000 0.279 22 R C -0.723 175.613 176.300 0.059 0.000 0.984 22 R CA -0.834 55.265 56.100 -0.002 0.000 0.999 22 R CB 0.679 30.915 30.300 -0.108 0.000 1.114 22 R HN 0.081 nan 8.270 nan 0.000 0.493 23 K N 2.619 123.007 120.400 -0.020 0.000 2.295 23 K HA 0.251 4.572 4.320 0.002 0.000 0.270 23 K C -0.478 176.108 176.600 -0.023 0.000 1.011 23 K CA -0.447 55.826 56.287 -0.024 0.000 0.953 23 K CB 0.827 33.296 32.500 -0.052 0.000 0.956 23 K HN 0.503 nan 8.250 nan 0.000 0.477 24 R N 0.334 120.807 120.500 -0.045 0.000 2.787 24 R HA 0.674 5.015 4.340 0.002 0.000 0.271 24 R C -1.014 175.261 176.300 -0.042 0.000 0.993 24 R CA -0.967 55.083 56.100 -0.084 0.000 0.993 24 R CB 2.149 32.337 30.300 -0.187 0.000 1.155 24 R HN 0.795 nan 8.270 nan 0.000 0.486 25 A N 1.005 123.823 122.820 -0.004 0.000 2.475 25 A HA 0.381 4.702 4.320 0.002 0.000 0.301 25 A C -1.086 176.587 177.584 0.148 0.000 1.059 25 A CA -0.687 51.383 52.037 0.055 0.000 0.710 25 A CB 1.514 20.488 19.000 -0.044 0.000 1.288 25 A HN 0.711 nan 8.150 nan 0.000 0.408 26 E N 0.177 120.481 120.200 0.174 0.000 2.331 26 E HA 0.414 4.765 4.350 0.002 0.000 0.272 26 E C -1.193 175.614 176.600 0.345 0.000 1.036 26 E CA 0.079 56.600 56.400 0.203 0.000 0.864 26 E CB 0.706 30.482 29.700 0.126 0.000 1.035 26 E HN 0.637 nan 8.360 nan 0.000 0.408 27 H N 1.755 120.991 119.070 0.277 0.000 2.947 27 H HA 0.267 4.824 4.556 0.002 0.000 0.354 27 H C -1.344 174.122 175.328 0.229 0.000 1.085 27 H CA -0.756 55.445 56.048 0.256 0.000 1.253 27 H CB 1.052 30.946 29.762 0.221 0.000 1.757 27 H HN 0.236 nan 8.280 nan 0.000 0.523 28 K N 3.148 123.356 120.400 -0.319 0.000 2.297 28 K HA 0.290 4.611 4.320 0.002 0.000 0.286 28 K C -0.423 176.071 176.600 -0.177 0.000 1.053 28 K CA -0.299 55.885 56.287 -0.171 0.000 0.940 28 K CB 0.617 33.023 32.500 -0.157 0.000 1.019 28 K HN 0.714 nan 8.250 nan 0.000 0.475 29 T N 1.274 115.830 114.554 0.004 0.000 2.847 29 T HA 0.057 4.408 4.350 0.002 0.000 0.279 29 T C 1.183 175.874 174.700 -0.015 0.000 0.984 29 T CA -0.859 61.263 62.100 0.036 0.000 0.988 29 T CB 1.194 70.119 68.868 0.096 0.000 1.040 29 T HN 0.661 nan 8.240 nan 0.000 0.528 30 E N 0.697 120.888 120.200 -0.015 0.000 2.147 30 E HA -0.283 4.068 4.350 0.002 0.000 0.199 30 E C 1.250 177.826 176.600 -0.041 0.000 1.005 30 E CA 2.057 58.437 56.400 -0.034 0.000 0.810 30 E CB -0.141 29.518 29.700 -0.068 0.000 0.736 30 E HN 0.785 nan 8.360 nan 0.000 0.460 31 D N -1.681 118.699 120.400 -0.033 0.000 2.127 31 D HA -0.107 4.534 4.640 0.002 0.000 0.206 31 D C 1.533 177.819 176.300 -0.023 0.000 0.989 31 D CA 1.702 55.684 54.000 -0.030 0.000 0.877 31 D CB -0.536 40.252 40.800 -0.020 0.000 1.042 31 D HN 0.293 nan 8.370 nan 0.000 0.455 32 G N -2.172 106.619 108.800 -0.015 0.000 4.378 32 G HA2 -0.059 3.902 3.960 0.002 0.000 0.214 32 G HA3 -0.059 3.902 3.960 0.002 0.000 0.214 32 G C -0.353 174.544 174.900 -0.006 0.000 0.740 32 G CA -0.516 44.576 45.100 -0.014 0.000 0.826 32 G HN 0.143 nan 8.290 nan 0.000 0.549 33 K N 1.548 121.949 120.400 0.002 0.000 2.485 33 K HA 0.214 4.535 4.320 0.002 0.000 0.277 33 K C -0.383 176.233 176.600 0.026 0.000 0.990 33 K CA 0.329 56.623 56.287 0.010 0.000 0.994 33 K CB 1.018 33.525 32.500 0.013 0.000 0.906 33 K HN 0.187 nan 8.250 nan 0.000 0.488 34 K N 3.004 123.418 120.400 0.024 0.000 2.281 34 K HA 0.173 4.494 4.320 0.002 0.000 0.272 34 K C -0.109 176.512 176.600 0.036 0.000 1.048 34 K CA -0.511 55.805 56.287 0.048 0.000 0.898 34 K CB 1.121 33.643 32.500 0.037 0.000 1.128 34 K HN 0.409 nan 8.250 nan 0.000 0.460 35 E N 2.111 122.353 120.200 0.071 0.000 2.232 35 E HA 0.303 4.654 4.350 0.002 0.000 0.265 35 E C -0.599 175.896 176.600 -0.174 0.000 1.001 35 E CA -0.661 55.666 56.400 -0.122 0.000 0.870 35 E CB 1.579 31.101 29.700 -0.297 0.000 1.175 35 E HN 0.280 nan 8.360 nan 0.000 0.407 36 K N 1.021 121.207 120.400 -0.356 0.000 2.156 36 K HA 0.429 4.750 4.320 0.002 0.000 0.271 36 K C -0.912 175.331 176.600 -0.595 0.000 0.995 36 K CA -0.303 55.810 56.287 -0.291 0.000 0.890 36 K CB 0.821 33.197 32.500 -0.206 0.000 1.073 36 K HN 0.338 nan 8.250 nan 0.000 0.454 37 Y N 0.568 120.816 120.300 -0.086 0.000 2.605 37 Y HA 0.362 4.913 4.550 0.002 0.000 0.343 37 Y C -0.275 175.539 175.900 -0.143 0.000 1.036 37 Y CA -1.226 56.811 58.100 -0.104 0.000 1.065 37 Y CB 0.841 39.325 38.460 0.041 0.000 1.288 37 Y HN 0.330 nan 8.280 nan 0.000 0.481 38 F N 2.338 122.437 119.950 0.248 0.000 2.578 38 F HA 0.160 4.688 4.527 0.002 0.000 0.376 38 F C 0.113 175.983 175.800 0.117 0.000 1.085 38 F CA -0.010 58.076 58.000 0.142 0.000 1.260 38 F CB 0.139 39.300 39.000 0.267 0.000 1.095 38 F HN 0.165 nan 8.300 nan 0.000 0.573 39 L N 5.498 126.739 121.223 0.030 0.000 2.282 39 L HA 0.579 4.920 4.340 0.002 0.000 0.288 39 L C -1.389 175.233 176.870 -0.414 0.000 1.033 39 L CA -0.271 54.464 54.840 -0.174 0.000 0.807 39 L CB 0.131 41.997 42.059 -0.322 0.000 1.209 39 L HN 0.382 nan 8.230 nan 0.000 0.423 40 F N 3.785 123.559 119.950 -0.293 0.000 2.561 40 F HA 0.576 5.104 4.527 0.002 0.000 0.321 40 F C -0.617 174.935 175.800 -0.412 0.000 1.065 40 F CA -0.367 57.460 58.000 -0.289 0.000 0.934 40 F CB 1.629 40.556 39.000 -0.122 0.000 1.215 40 F HN 0.326 nan 8.300 nan 0.000 0.471 41 Y N -0.260 120.140 120.300 0.167 0.000 2.568 41 Y HA 0.270 4.821 4.550 0.002 0.000 0.327 41 Y C 0.023 175.974 175.900 0.085 0.000 1.163 41 Y CA -1.317 56.849 58.100 0.111 0.000 1.219 41 Y CB 0.493 39.004 38.460 0.086 0.000 1.308 41 Y HN 0.416 nan 8.280 nan 0.000 0.503 42 D N 0.082 120.634 120.400 0.253 0.000 2.533 42 D HA 0.266 4.907 4.640 0.002 0.000 0.236 42 D C 1.042 177.409 176.300 0.111 0.000 1.137 42 D CA 2.196 56.273 54.000 0.130 0.000 0.867 42 D CB 0.542 41.405 40.800 0.105 0.000 1.170 42 D HN 0.763 nan 8.370 nan 0.000 0.474 43 G N 3.782 112.621 108.800 0.066 0.000 2.579 43 G HA2 -0.288 3.673 3.960 0.002 0.000 0.222 43 G HA3 -0.288 3.673 3.960 0.002 0.000 0.222 43 G C 0.262 175.196 174.900 0.057 0.000 1.201 43 G CA 0.216 45.359 45.100 0.071 0.000 0.710 43 G HN 0.626 nan 8.290 nan 0.000 0.516 44 E N 2.076 122.331 120.200 0.093 0.000 2.604 44 E HA 0.245 4.596 4.350 0.002 0.000 0.267 44 E C 0.427 177.054 176.600 0.045 0.000 0.970 44 E CA 0.885 57.352 56.400 0.110 0.000 0.956 44 E CB 0.199 30.038 29.700 0.231 0.000 0.939 44 E HN 0.328 nan 8.360 nan 0.000 0.465 45 T N 2.104 116.678 114.554 0.032 0.000 2.928 45 T HA 0.128 4.479 4.350 0.002 0.000 0.305 45 T C -0.121 174.623 174.700 0.074 0.000 1.035 45 T CA -0.279 61.819 62.100 -0.003 0.000 1.145 45 T CB 0.501 69.352 68.868 -0.029 0.000 0.963 45 T HN 0.124 nan 8.240 nan 0.000 0.545 46 V N 4.148 124.074 119.914 0.020 0.000 2.376 46 V HA 0.642 4.763 4.120 0.002 0.000 0.287 46 V C -0.076 176.142 176.094 0.206 0.000 1.015 46 V CA -0.661 61.676 62.300 0.061 0.000 0.834 46 V CB 1.227 32.953 31.823 -0.161 0.000 1.001 46 V HN 1.095 nan 8.190 nan 0.000 0.428 47 S N 3.001 118.747 115.700 0.076 0.000 2.550 47 S HA 1.011 5.482 4.470 0.002 0.000 0.270 47 S C -0.294 173.988 174.600 -0.530 0.000 1.145 47 S CA 0.042 58.094 58.200 -0.248 0.000 0.852 47 S CB 2.477 65.553 63.200 -0.207 0.000 1.119 47 S HN 1.390 nan 8.310 nan 0.000 0.465 48 G N 1.174 109.249 108.800 -1.209 0.000 2.552 48 G HA2 0.557 4.518 3.960 0.002 0.000 0.137 48 G HA3 0.557 4.518 3.960 0.002 0.000 0.137 48 G C -2.056 172.280 174.900 -0.940 0.000 1.135 48 G CA -0.267 44.326 45.100 -0.846 0.000 1.047 48 G HN 1.245 nan 8.290 nan 0.000 0.501 49 K N -0.968 119.199 120.400 -0.389 0.000 2.546 49 K HA 0.705 5.026 4.320 0.002 0.000 0.264 49 K C -1.554 175.249 176.600 0.338 0.000 0.937 49 K CA -0.900 55.398 56.287 0.018 0.000 0.833 49 K CB 2.537 35.029 32.500 -0.012 0.000 1.378 49 K HN 0.444 nan 8.250 nan 0.000 0.432 50 V N 2.014 122.185 119.914 0.427 0.000 2.348 50 V HA 0.220 4.341 4.120 0.002 0.000 0.270 50 V C -0.340 175.913 176.094 0.265 0.000 1.037 50 V CA -0.470 62.026 62.300 0.327 0.000 0.872 50 V CB 1.063 33.047 31.823 0.268 0.000 1.002 50 V HN 0.818 nan 8.190 nan 0.000 0.464 51 S N 5.569 121.375 115.700 0.178 0.000 2.452 51 S HA 0.628 5.099 4.470 0.002 0.000 0.284 51 S C -0.410 174.260 174.600 0.117 0.000 1.171 51 S CA -0.428 57.843 58.200 0.119 0.000 1.064 51 S CB 0.440 63.689 63.200 0.081 0.000 0.967 51 S HN 0.459 nan 8.310 nan 0.000 0.484 52 L N 3.669 124.961 121.223 0.115 0.000 2.295 52 L HA 0.507 4.848 4.340 0.002 0.000 0.285 52 L C 0.119 177.026 176.870 0.061 0.000 1.035 52 L CA 0.192 55.093 54.840 0.102 0.000 0.806 52 L CB 1.829 43.976 42.059 0.146 0.000 1.214 52 L HN 0.478 nan 8.230 nan 0.000 0.426 53 S N 3.507 119.239 115.700 0.053 0.000 2.659 53 S HA 0.499 4.970 4.470 0.002 0.000 0.312 53 S C -0.786 173.836 174.600 0.038 0.000 1.114 53 S CA -0.518 57.705 58.200 0.038 0.000 1.063 53 S CB 1.094 64.313 63.200 0.033 0.000 0.996 53 S HN 0.243 nan 8.310 nan 0.000 0.478 54 L N 4.422 125.666 121.223 0.035 0.000 2.433 54 L HA 0.282 4.623 4.340 0.002 0.000 0.275 54 L C 1.610 178.496 176.870 0.027 0.000 1.128 54 L CA 0.474 55.334 54.840 0.034 0.000 0.875 54 L CB 0.213 42.292 42.059 0.034 0.000 1.171 54 L HN 0.683 nan 8.230 nan 0.000 0.463 55 K N 2.555 122.971 120.400 0.026 0.000 2.009 55 K HA -0.125 4.196 4.320 0.002 0.000 0.210 55 K C 0.374 176.985 176.600 0.018 0.000 1.049 55 K CA 1.076 57.376 56.287 0.021 0.000 0.929 55 K CB 0.240 32.752 32.500 0.020 0.000 0.714 55 K HN 0.469 nan 8.250 nan 0.000 0.440 56 N N 0.760 119.472 118.700 0.020 0.000 2.558 56 N HA 0.119 4.860 4.740 0.002 0.000 0.233 56 N C -2.122 173.400 175.510 0.019 0.000 1.038 56 N CA -1.895 51.165 53.050 0.018 0.000 0.934 56 N CB 1.434 39.931 38.487 0.017 0.000 1.175 56 N HN -0.091 nan 8.380 nan 0.000 0.512 57 P HA -0.243 nan 4.420 nan 0.000 0.221 57 P C 0.683 177.992 177.300 0.016 0.000 1.160 57 P CA 1.718 64.826 63.100 0.015 0.000 0.933 57 P CB 0.248 31.954 31.700 0.011 0.000 0.793 58 N N -2.111 116.598 118.700 0.014 0.000 2.254 58 N HA -0.028 4.713 4.740 0.002 0.000 0.190 58 N C 0.593 176.114 175.510 0.018 0.000 1.107 58 N CA -0.004 53.055 53.050 0.015 0.000 0.869 58 N CB -0.090 38.404 38.487 0.012 0.000 0.983 58 N HN 0.142 nan 8.380 nan 0.000 0.487 59 K N 2.123 122.535 120.400 0.019 0.000 2.491 59 K HA -0.048 4.273 4.320 0.002 0.000 0.279 59 K C -0.216 176.401 176.600 0.028 0.000 1.026 59 K CA -0.036 56.264 56.287 0.021 0.000 1.070 59 K CB 0.664 33.177 32.500 0.021 0.000 0.887 59 K HN -0.018 nan 8.250 nan 0.000 0.481 60 R N 2.015 122.532 120.500 0.027 0.000 2.863 60 R HA 0.191 4.532 4.340 0.002 0.000 0.273 60 R C -0.263 176.065 176.300 0.046 0.000 1.057 60 R CA -0.280 55.841 56.100 0.035 0.000 1.191 60 R CB 0.074 30.389 30.300 0.025 0.000 1.104 60 R HN 0.579 nan 8.270 nan 0.000 0.519 61 L N -0.234 121.030 121.223 0.068 0.000 2.446 61 L HA 0.366 4.707 4.340 0.002 0.000 0.268 61 L C -1.058 175.878 176.870 0.109 0.000 0.975 61 L CA -0.014 54.880 54.840 0.089 0.000 0.848 61 L CB 1.651 43.777 42.059 0.111 0.000 1.225 61 L HN 0.575 nan 8.230 nan 0.000 0.410 62 E N 3.107 123.341 120.200 0.057 0.000 2.283 62 E HA 0.579 4.930 4.350 0.002 0.000 0.271 62 E C -1.247 175.386 176.600 0.054 0.000 1.031 62 E CA -0.471 55.920 56.400 -0.015 0.000 0.868 62 E CB 1.147 30.824 29.700 -0.038 0.000 1.094 62 E HN 0.803 nan 8.360 nan 0.000 0.401 63 H N -0.996 118.082 119.070 0.013 0.000 2.981 63 H HA 0.261 4.818 4.556 0.002 0.000 0.327 63 H C -0.984 174.344 175.328 -0.000 0.000 1.342 63 H CA -0.870 55.181 56.048 0.005 0.000 1.123 63 H CB 0.601 30.365 29.762 0.003 0.000 1.851 63 H HN 0.191 nan 8.280 nan 0.000 0.531 64 Q N 0.462 120.377 119.800 0.192 0.000 2.189 64 Q HA 0.518 4.859 4.340 0.002 0.000 0.221 64 Q C -0.236 175.861 176.000 0.162 0.000 0.848 64 Q CA 0.422 56.295 55.803 0.117 0.000 1.007 64 Q CB 1.373 30.144 28.738 0.055 0.000 1.116 64 Q HN 1.058 nan 8.270 nan 0.000 0.481 65 G N 0.063 109.069 108.800 0.344 0.000 2.379 65 G HA2 0.054 4.015 3.960 0.002 0.000 0.609 65 G HA3 0.054 4.015 3.960 0.002 0.000 0.609 65 G C -1.445 173.381 174.900 -0.123 0.000 1.484 65 G CA -1.137 44.029 45.100 0.110 0.000 0.921 65 G HN 0.093 nan 8.290 nan 0.000 0.658 66 I N 1.177 121.586 120.570 -0.269 0.000 2.465 66 I HA 0.641 4.812 4.170 0.002 0.000 0.291 66 I C 0.220 176.169 176.117 -0.280 0.000 1.014 66 I CA -0.805 60.278 61.300 -0.362 0.000 1.093 66 I CB 2.282 39.905 38.000 -0.627 0.000 1.267 66 I HN 0.805 nan 8.210 nan 0.000 0.431 67 K N 5.316 125.599 120.400 -0.195 0.000 2.509 67 K HA 0.781 5.102 4.320 0.002 0.000 0.266 67 K C -1.644 174.881 176.600 -0.124 0.000 0.987 67 K CA -0.926 55.277 56.287 -0.139 0.000 0.868 67 K CB 2.875 35.328 32.500 -0.078 0.000 1.421 67 K HN 0.411 nan 8.250 nan 0.000 0.444 68 I N 0.512 121.017 120.570 -0.108 0.000 2.509 68 I HA 0.357 4.528 4.170 0.002 0.000 0.293 68 I C -1.508 174.623 176.117 0.022 0.000 1.020 68 I CA -0.333 60.884 61.300 -0.138 0.000 1.088 68 I CB 2.111 39.858 38.000 -0.421 0.000 1.267 68 I HN 0.767 nan 8.210 nan 0.000 0.430 69 E N 6.005 126.188 120.200 -0.028 0.000 2.266 69 E HA 0.338 4.689 4.350 0.002 0.000 0.268 69 E C -1.771 174.678 176.600 -0.252 0.000 0.879 69 E CA -0.671 55.678 56.400 -0.085 0.000 0.762 69 E CB 2.552 32.178 29.700 -0.124 0.000 1.199 69 E HN 0.479 nan 8.360 nan 0.000 0.422 70 F N 3.819 123.363 119.950 -0.677 0.000 2.388 70 F HA 0.505 5.033 4.527 0.002 0.000 0.358 70 F C -1.104 174.317 175.800 -0.632 0.000 1.122 70 F CA -0.485 57.087 58.000 -0.713 0.000 1.056 70 F CB 0.420 38.839 39.000 -0.969 0.000 1.155 70 F HN 0.326 nan 8.300 nan 0.000 0.461 71 I N 4.995 124.782 120.570 -1.305 0.000 2.465 71 I HA 0.505 4.676 4.170 0.002 0.000 0.291 71 I C -0.024 175.317 176.117 -1.293 0.000 1.014 71 I CA -0.797 59.802 61.300 -1.168 0.000 1.093 71 I CB 2.138 39.410 38.000 -1.213 0.000 1.267 71 I HN 0.739 nan 8.210 nan 0.000 0.431 72 G N 5.630 113.821 108.800 -1.015 0.000 2.502 72 G HA2 0.639 4.600 3.960 0.002 0.000 0.311 72 G HA3 0.639 4.600 3.960 0.002 0.000 0.311 72 G C -1.169 172.768 174.900 -1.605 0.000 1.270 72 G CA -0.307 43.969 45.100 -1.373 0.000 0.948 72 G HN 0.593 nan 8.290 nan 0.000 0.487 73 Q N 1.489 120.796 119.800 -0.821 0.000 2.456 73 Q HA 0.702 5.043 4.340 0.002 0.000 0.283 73 Q C -1.477 174.632 176.000 0.182 0.000 1.084 73 Q CA -1.079 54.571 55.803 -0.255 0.000 0.801 73 Q CB 2.369 31.036 28.738 -0.117 0.000 1.434 73 Q HN 0.389 nan 8.270 nan 0.000 0.419 74 I N 1.389 122.140 120.570 0.301 0.000 2.378 74 I HA 0.285 4.456 4.170 0.002 0.000 0.291 74 I C -0.674 175.492 176.117 0.082 0.000 0.992 74 I CA -0.571 60.863 61.300 0.223 0.000 1.154 74 I CB 1.783 39.954 38.000 0.285 0.000 1.315 74 I HN 0.612 nan 8.210 nan 0.000 0.448 75 E N 7.348 127.577 120.200 0.048 0.000 2.129 75 E HA 0.464 4.815 4.350 0.002 0.000 0.268 75 E C -1.216 175.385 176.600 0.001 0.000 0.900 75 E CA -0.647 55.798 56.400 0.076 0.000 0.755 75 E CB 2.030 31.856 29.700 0.211 0.000 1.117 75 E HN 0.430 nan 8.360 nan 0.000 0.410 76 L N 3.532 124.716 121.223 -0.064 0.000 2.276 76 L HA 0.199 4.540 4.340 0.002 0.000 0.286 76 L C 0.480 177.417 176.870 0.112 0.000 1.061 76 L CA -0.665 54.151 54.840 -0.040 0.000 0.807 76 L CB 0.322 42.353 42.059 -0.047 0.000 1.177 76 L HN 0.630 nan 8.230 nan 0.000 0.429 77 Y N 1.403 121.615 120.300 -0.147 0.000 2.439 77 Y HA -0.113 4.438 4.550 0.002 0.000 0.292 77 Y C 1.627 177.310 175.900 -0.363 0.000 1.130 77 Y CA 0.375 58.325 58.100 -0.251 0.000 1.254 77 Y CB -0.661 37.612 38.460 -0.312 0.000 1.000 77 Y HN 0.520 nan 8.280 nan 0.000 0.554 78 Y N -0.550 119.701 120.300 -0.081 0.000 2.529 78 Y HA 0.039 4.590 4.550 0.002 0.000 0.290 78 Y C 0.615 176.491 175.900 -0.040 0.000 1.177 78 Y CA 0.635 58.651 58.100 -0.140 0.000 1.305 78 Y CB 0.387 38.638 38.460 -0.349 0.000 1.047 78 Y HN -0.051 nan 8.280 nan 0.000 0.522 79 D N -1.213 119.226 120.400 0.065 0.000 3.256 79 D HA 0.112 4.753 4.640 0.002 0.000 0.332 79 D C 1.248 177.529 176.300 -0.032 0.000 1.327 79 D CA -0.043 53.979 54.000 0.036 0.000 0.735 79 D CB -0.021 40.824 40.800 0.075 0.000 1.280 79 D HN -0.166 nan 8.370 nan 0.000 0.572 80 R N 0.102 120.567 120.500 -0.058 0.000 2.127 80 R HA -0.003 4.338 4.340 0.002 0.000 0.238 80 R C 1.997 178.185 176.300 -0.186 0.000 1.134 80 R CA 2.052 58.096 56.100 -0.095 0.000 0.975 80 R CB -0.638 29.588 30.300 -0.124 0.000 0.865 80 R HN 0.317 nan 8.270 nan 0.000 0.447 81 G N -0.678 108.014 108.800 -0.179 0.000 2.422 81 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 81 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 81 G C 0.639 175.290 174.900 -0.414 0.000 1.140 81 G CA 0.374 45.320 45.100 -0.256 0.000 0.775 81 G HN 0.334 nan 8.290 nan 0.000 0.545 82 N N 1.155 119.705 118.700 -0.250 0.000 3.034 82 N HA 0.050 4.791 4.740 0.002 0.000 0.265 82 N C -0.386 175.100 175.510 -0.041 0.000 1.166 82 N CA -0.482 52.507 53.050 -0.102 0.000 1.081 82 N CB -0.486 38.048 38.487 0.078 0.000 1.378 82 N HN 0.206 nan 8.380 nan 0.000 0.520 83 H N 1.741 120.881 119.070 0.118 0.000 2.928 83 H HA 0.016 4.573 4.556 0.002 0.000 0.338 83 H C -0.137 175.406 175.328 0.358 0.000 1.047 83 H CA 0.530 56.652 56.048 0.123 0.000 1.435 83 H CB 0.441 30.253 29.762 0.084 0.000 1.428 83 H HN 0.440 nan 8.280 nan 0.000 0.590 84 H N 1.854 121.041 119.070 0.195 0.000 2.700 84 H HA 0.187 4.744 4.556 0.002 0.000 0.269 84 H C 0.280 175.696 175.328 0.147 0.000 1.222 84 H CA -0.554 55.588 56.048 0.157 0.000 1.254 84 H CB -0.088 29.773 29.762 0.164 0.000 1.413 84 H HN 0.556 nan 8.280 nan 0.000 0.507 85 E N 2.421 122.723 120.200 0.170 0.000 2.290 85 E HA 0.071 4.422 4.350 0.002 0.000 0.277 85 E C 0.191 176.811 176.600 0.033 0.000 1.035 85 E CA -0.240 56.141 56.400 -0.033 0.000 0.873 85 E CB 0.685 30.332 29.700 -0.089 0.000 1.029 85 E HN 0.583 nan 8.360 nan 0.000 0.419 86 F N 1.261 121.249 119.950 0.064 0.000 2.717 86 F HA 0.326 4.854 4.527 0.002 0.000 0.295 86 F C 0.317 176.171 175.800 0.089 0.000 1.117 86 F CA -0.515 57.553 58.000 0.112 0.000 1.361 86 F CB 0.569 39.706 39.000 0.228 0.000 1.112 86 F HN 0.210 nan 8.300 nan 0.000 0.594 87 V N 0.892 120.657 119.914 -0.249 0.000 2.668 87 V HA 0.699 4.820 4.120 0.002 0.000 0.304 87 V C -1.375 174.602 176.094 -0.195 0.000 1.071 87 V CA -0.407 61.844 62.300 -0.081 0.000 0.894 87 V CB 1.961 33.844 31.823 0.099 0.000 1.008 87 V HN 0.213 nan 8.190 nan 0.000 0.425 88 S N 7.817 123.448 115.700 -0.115 0.000 2.779 88 S HA 0.643 5.114 4.470 0.002 0.000 0.293 88 S C -0.923 173.609 174.600 -0.113 0.000 1.150 88 S CA -0.501 57.605 58.200 -0.157 0.000 1.057 88 S CB 1.211 64.331 63.200 -0.134 0.000 1.021 88 S HN 0.674 nan 8.310 nan 0.000 0.485 89 L N 2.974 124.084 121.223 -0.189 0.000 2.307 89 L HA 0.706 5.047 4.340 0.002 0.000 0.284 89 L C -0.824 175.990 176.870 -0.095 0.000 1.023 89 L CA -0.977 53.750 54.840 -0.189 0.000 0.810 89 L CB 1.531 43.286 42.059 -0.505 0.000 1.231 89 L HN 0.333 nan 8.230 nan 0.000 0.423 90 V N 2.917 122.888 119.914 0.095 0.000 2.444 90 V HA 0.408 4.529 4.120 0.002 0.000 0.294 90 V C -0.359 175.860 176.094 0.209 0.000 1.022 90 V CA -0.731 61.649 62.300 0.134 0.000 0.850 90 V CB 1.860 33.711 31.823 0.046 0.000 0.992 90 V HN 0.603 nan 8.190 nan 0.000 0.426 91 K N 2.867 123.394 120.400 0.212 0.000 2.450 91 K HA 0.497 4.818 4.320 0.002 0.000 0.257 91 K C -0.890 175.707 176.600 -0.005 0.000 0.953 91 K CA -0.372 55.955 56.287 0.066 0.000 0.844 91 K CB 1.125 33.572 32.500 -0.087 0.000 1.103 91 K HN 0.715 nan 8.250 nan 0.000 0.429 92 D N 3.819 124.211 120.400 -0.014 0.000 2.348 92 D HA 0.111 4.752 4.640 0.002 0.000 0.253 92 D C 0.624 176.879 176.300 -0.075 0.000 1.161 92 D CA 0.134 54.104 54.000 -0.049 0.000 0.876 92 D CB 0.904 41.687 40.800 -0.029 0.000 1.160 92 D HN 0.432 nan 8.370 nan 0.000 0.459 93 L N 1.554 122.682 121.223 -0.158 0.000 2.463 93 L HA 0.407 4.748 4.340 0.002 0.000 0.219 93 L C 0.665 177.376 176.870 -0.265 0.000 1.088 93 L CA 0.074 54.779 54.840 -0.224 0.000 0.849 93 L CB 0.102 41.915 42.059 -0.410 0.000 1.012 93 L HN 0.395 nan 8.230 nan 0.000 0.468 94 A N -0.069 122.607 122.820 -0.240 0.000 2.589 94 A HA 0.669 4.990 4.320 0.002 0.000 0.296 94 A C -0.880 176.700 177.584 -0.006 0.000 1.062 94 A CA -0.673 51.296 52.037 -0.113 0.000 0.686 94 A CB 1.227 20.096 19.000 -0.219 0.000 1.282 94 A HN 0.023 nan 8.150 nan 0.000 0.404 95 R N 0.833 121.373 120.500 0.066 0.000 2.546 95 R HA 0.520 4.861 4.340 0.002 0.000 0.266 95 R C -2.501 173.874 176.300 0.124 0.000 1.086 95 R CA -1.637 54.505 56.100 0.070 0.000 1.160 95 R CB 0.148 30.477 30.300 0.048 0.000 1.138 95 R HN 0.430 nan 8.270 nan 0.000 0.567 96 P HA 0.031 nan 4.420 nan 0.000 0.264 96 P C -0.281 176.951 177.300 -0.113 0.000 1.183 96 P CA 0.411 63.515 63.100 0.007 0.000 0.763 96 P CB 0.801 32.495 31.700 -0.009 0.000 0.807 97 G N 2.062 110.606 108.800 -0.426 0.000 2.637 97 G HA2 0.459 4.420 3.960 0.002 0.000 0.112 97 G HA3 0.459 4.420 3.960 0.002 0.000 0.112 97 G C -1.715 172.859 174.900 -0.544 0.000 1.181 97 G CA -0.599 44.304 45.100 -0.328 0.000 1.150 97 G HN 0.556 nan 8.290 nan 0.000 0.561 98 E N -0.546 119.498 120.200 -0.261 0.000 2.363 98 E HA 0.558 4.909 4.350 0.002 0.000 0.281 98 E C -1.538 175.133 176.600 0.119 0.000 0.953 98 E CA -0.957 55.380 56.400 -0.106 0.000 0.778 98 E CB 2.295 31.958 29.700 -0.062 0.000 1.220 98 E HN 0.300 nan 8.360 nan 0.000 0.431 99 I N 2.941 123.641 120.570 0.216 0.000 2.325 99 I HA 0.150 4.321 4.170 0.002 0.000 0.291 99 I C 1.002 177.184 176.117 0.107 0.000 1.019 99 I CA -0.252 61.162 61.300 0.190 0.000 1.302 99 I CB 0.926 39.052 38.000 0.210 0.000 1.401 99 I HN 0.918 nan 8.210 nan 0.000 0.485 100 T N 2.593 117.194 114.554 0.077 0.000 3.182 100 T HA 0.296 4.647 4.350 0.002 0.000 0.277 100 T C 0.123 174.845 174.700 0.037 0.000 1.013 100 T CA -0.371 61.758 62.100 0.048 0.000 0.900 100 T CB 0.181 69.070 68.868 0.035 0.000 1.098 100 T HN 0.681 nan 8.240 nan 0.000 0.543 101 Q N 0.467 120.291 119.800 0.040 0.000 2.766 101 Q HA 0.295 4.636 4.340 0.002 0.000 0.240 101 Q C -1.679 174.332 176.000 0.017 0.000 0.993 101 Q CA -0.412 55.404 55.803 0.022 0.000 1.006 101 Q CB 1.107 29.851 28.738 0.008 0.000 1.804 101 Q HN 0.181 nan 8.270 nan 0.000 0.464 102 S N 3.244 118.950 115.700 0.011 0.000 2.558 102 S HA 0.141 4.612 4.470 0.002 0.000 0.293 102 S C -0.498 174.083 174.600 -0.032 0.000 1.292 102 S CA 0.650 58.853 58.200 0.004 0.000 1.063 102 S CB 0.245 63.448 63.200 0.006 0.000 0.831 102 S HN 0.535 nan 8.310 nan 0.000 0.499 103 Q N 0.559 120.326 119.800 -0.056 0.000 2.756 103 Q HA 0.753 5.094 4.340 0.002 0.000 0.295 103 Q C -1.790 174.091 176.000 -0.198 0.000 0.903 103 Q CA -1.334 54.375 55.803 -0.157 0.000 0.768 103 Q CB 1.415 30.005 28.738 -0.246 0.000 1.472 103 Q HN 0.631 nan 8.270 nan 0.000 0.416 104 A N 0.634 123.270 122.820 -0.307 0.000 2.469 104 A HA 0.872 5.193 4.320 0.002 0.000 0.299 104 A C -1.748 175.596 177.584 -0.400 0.000 1.098 104 A CA -0.698 51.218 52.037 -0.200 0.000 0.737 104 A CB 1.248 20.212 19.000 -0.061 0.000 1.312 104 A HN 0.509 nan 8.150 nan 0.000 0.414 105 F N 1.013 120.990 119.950 0.046 0.000 2.493 105 F HA 0.350 4.878 4.527 0.002 0.000 0.329 105 F C -0.143 175.699 175.800 0.069 0.000 1.126 105 F CA -0.577 57.453 58.000 0.050 0.000 0.937 105 F CB 1.867 40.902 39.000 0.057 0.000 1.146 105 F HN 0.453 nan 8.300 nan 0.000 0.442 106 D N 3.127 123.623 120.400 0.160 0.000 2.372 106 D HA 0.307 4.948 4.640 0.002 0.000 0.243 106 D C -0.558 175.806 176.300 0.105 0.000 1.121 106 D CA 0.569 54.587 54.000 0.030 0.000 0.898 106 D CB 0.890 41.669 40.800 -0.036 0.000 1.202 106 D HN 0.340 nan 8.370 nan 0.000 0.428 107 F N -1.220 118.688 119.950 -0.069 0.000 2.619 107 F HA 0.571 5.099 4.527 0.002 0.000 0.308 107 F C -0.916 174.734 175.800 -0.248 0.000 1.097 107 F CA -1.117 56.766 58.000 -0.195 0.000 0.953 107 F CB 1.623 40.477 39.000 -0.243 0.000 1.287 107 F HN 0.167 nan 8.300 nan 0.000 0.446 108 E N 2.758 122.859 120.200 -0.165 0.000 2.274 108 E HA 0.476 4.827 4.350 0.002 0.000 0.269 108 E C -2.303 174.121 176.600 -0.292 0.000 0.891 108 E CA -0.692 55.596 56.400 -0.186 0.000 0.784 108 E CB 1.421 31.032 29.700 -0.149 0.000 1.225 108 E HN 0.588 nan 8.360 nan 0.000 0.412 109 F N 2.898 122.891 119.950 0.070 0.000 2.334 109 F HA 0.291 4.819 4.527 0.002 0.000 0.367 109 F C 0.373 176.103 175.800 -0.117 0.000 1.115 109 F CA -0.460 57.520 58.000 -0.032 0.000 1.116 109 F CB 1.593 40.538 39.000 -0.092 0.000 1.230 109 F HN 0.197 nan 8.300 nan 0.000 0.484 110 T N 1.770 116.320 114.554 -0.006 0.000 2.909 110 T HA 0.269 4.620 4.350 0.002 0.000 0.286 110 T C -0.590 173.967 174.700 -0.238 0.000 1.002 110 T CA -0.707 61.246 62.100 -0.245 0.000 1.074 110 T CB 0.504 69.112 68.868 -0.433 0.000 0.984 110 T HN 0.612 nan 8.240 nan 0.000 0.495 111 H N -0.978 118.096 119.070 0.007 0.000 2.861 111 H HA -0.110 4.447 4.556 0.002 0.000 0.319 111 H C -0.973 174.325 175.328 -0.051 0.000 0.994 111 H CA -0.136 55.906 56.048 -0.009 0.000 1.032 111 H CB -2.098 27.667 29.762 0.005 0.000 1.615 111 H HN 0.460 nan 8.280 nan 0.000 0.357 112 V N 3.170 123.058 119.914 -0.044 0.000 2.334 112 V HA 0.095 4.216 4.120 0.002 0.000 0.281 112 V C 0.992 177.025 176.094 -0.101 0.000 1.016 112 V CA -0.657 61.521 62.300 -0.203 0.000 0.832 112 V CB 1.890 33.371 31.823 -0.571 0.000 0.999 112 V HN 0.427 nan 8.190 nan 0.000 0.439 113 E N 4.606 124.800 120.200 -0.009 0.000 2.480 113 E HA 0.122 4.473 4.350 0.002 0.000 0.258 113 E C -0.330 176.366 176.600 0.160 0.000 0.984 113 E CA 0.297 56.738 56.400 0.068 0.000 0.930 113 E CB 0.595 30.354 29.700 0.098 0.000 0.936 113 E HN 0.573 nan 8.360 nan 0.000 0.466 114 K N 4.600 125.080 120.400 0.134 0.000 2.895 114 K HA 0.211 4.532 4.320 0.002 0.000 0.191 114 K C -2.213 174.463 176.600 0.126 0.000 1.117 114 K CA -1.308 55.113 56.287 0.223 0.000 0.988 114 K CB 1.525 33.991 32.500 -0.057 0.000 1.181 114 K HN 0.139 nan 8.250 nan 0.000 0.598 115 P HA -0.088 nan 4.420 nan 0.000 0.225 115 P C -0.629 176.454 177.300 -0.363 0.000 1.156 115 P CA 0.930 63.780 63.100 -0.417 0.000 0.787 115 P CB 0.108 31.195 31.700 -1.021 0.000 0.802 116 Y N -1.232 119.188 120.300 0.201 0.000 2.536 116 Y HA 0.479 5.030 4.550 0.002 0.000 0.347 116 Y C 0.568 176.677 175.900 0.348 0.000 1.000 116 Y CA -1.987 56.211 58.100 0.163 0.000 1.051 116 Y CB 0.749 39.189 38.460 -0.034 0.000 1.259 116 Y HN -0.285 nan 8.280 nan 0.000 0.468 117 E N 0.825 121.310 120.200 0.475 0.000 2.354 117 E HA 0.328 4.679 4.350 0.002 0.000 0.269 117 E C -0.610 176.304 176.600 0.523 0.000 1.036 117 E CA -0.286 56.388 56.400 0.456 0.000 0.876 117 E CB 0.693 30.609 29.700 0.359 0.000 1.009 117 E HN 0.635 nan 8.360 nan 0.000 0.416 118 S N 2.776 118.777 115.700 0.501 0.000 2.558 118 S HA 0.039 4.510 4.470 0.002 0.000 0.288 118 S C -0.980 173.906 174.600 0.477 0.000 1.318 118 S CA 0.165 58.599 58.200 0.391 0.000 1.056 118 S CB 0.100 63.340 63.200 0.067 0.000 0.853 118 S HN 0.472 nan 8.310 nan 0.000 0.505 119 Y N 1.338 121.808 120.300 0.284 0.000 2.401 119 Y HA 0.349 4.900 4.550 0.002 0.000 0.330 119 Y C -0.827 175.183 175.900 0.184 0.000 1.071 119 Y CA -0.643 57.624 58.100 0.279 0.000 1.049 119 Y CB 1.481 40.085 38.460 0.240 0.000 1.239 119 Y HN 0.524 nan 8.280 nan 0.000 0.437 120 T N 5.876 120.121 114.554 -0.515 0.000 2.963 120 T HA 0.588 4.939 4.350 0.002 0.000 0.343 120 T C 0.273 174.441 174.700 -0.886 0.000 1.146 120 T CA -0.138 61.663 62.100 -0.497 0.000 1.016 120 T CB 0.533 69.290 68.868 -0.185 0.000 1.046 120 T HN 0.907 nan 8.240 nan 0.000 0.496 121 G N 1.350 109.573 108.800 -0.962 0.000 2.857 121 G HA2 0.386 4.347 3.960 0.002 0.000 0.217 121 G HA3 0.386 4.347 3.960 0.002 0.000 0.217 121 G C 0.669 175.409 174.900 -0.267 0.000 1.357 121 G CA -0.225 44.483 45.100 -0.653 0.000 1.033 121 G HN 0.479 nan 8.290 nan 0.000 0.571 122 Q N -1.085 118.621 119.800 -0.157 0.000 2.226 122 Q HA 0.138 4.479 4.340 0.002 0.000 0.199 122 Q C 1.465 177.373 176.000 -0.154 0.000 0.945 122 Q CA 1.674 57.437 55.803 -0.067 0.000 0.861 122 Q CB -0.063 28.677 28.738 0.004 0.000 0.953 122 Q HN 0.599 nan 8.270 nan 0.000 0.490 123 N N -1.007 117.486 118.700 -0.346 0.000 2.197 123 N HA 0.310 5.051 4.740 0.002 0.000 0.228 123 N C -1.331 173.615 175.510 -0.939 0.000 1.212 123 N CA -0.114 52.663 53.050 -0.456 0.000 0.883 123 N CB 2.442 40.885 38.487 -0.073 0.000 1.107 123 N HN 0.016 nan 8.380 nan 0.000 0.519 124 V N 0.116 119.247 119.914 -1.306 0.000 3.225 124 V HA 0.427 4.548 4.120 0.002 0.000 0.293 124 V C -1.964 173.634 176.094 -0.827 0.000 1.405 124 V CA -0.710 60.983 62.300 -1.012 0.000 1.038 124 V CB 2.540 33.964 31.823 -0.664 0.000 1.123 124 V HN -0.024 nan 8.190 nan 0.000 0.447 125 K N 3.680 123.792 120.400 -0.480 0.000 2.546 125 K HA 0.674 4.995 4.320 0.002 0.000 0.264 125 K C -2.439 174.094 176.600 -0.113 0.000 0.937 125 K CA -0.701 55.458 56.287 -0.214 0.000 0.833 125 K CB 2.317 34.851 32.500 0.058 0.000 1.378 125 K HN 0.741 nan 8.250 nan 0.000 0.432 126 L N 5.001 126.237 121.223 0.022 0.000 2.446 126 L HA 0.575 4.916 4.340 0.002 0.000 0.268 126 L C -1.316 175.635 176.870 0.135 0.000 0.975 126 L CA -0.448 54.486 54.840 0.157 0.000 0.848 126 L CB 1.032 43.291 42.059 0.333 0.000 1.225 126 L HN 0.784 nan 8.230 nan 0.000 0.410 127 R N 2.625 123.151 120.500 0.045 0.000 2.771 127 R HA 0.587 4.928 4.340 0.002 0.000 0.274 127 R C -1.955 174.263 176.300 -0.137 0.000 0.987 127 R CA -0.849 55.267 56.100 0.025 0.000 0.908 127 R CB 1.530 31.857 30.300 0.046 0.000 1.213 127 R HN 0.358 nan 8.270 nan 0.000 0.468 128 Y N 1.316 121.620 120.300 0.007 0.000 2.446 128 Y HA 0.657 5.208 4.550 0.002 0.000 0.338 128 Y C -0.334 175.477 175.900 -0.147 0.000 1.055 128 Y CA -0.541 57.412 58.100 -0.244 0.000 1.101 128 Y CB 1.923 40.263 38.460 -0.200 0.000 1.221 128 Y HN 0.658 nan 8.280 nan 0.000 0.460 129 F N -0.951 118.763 119.950 -0.393 0.000 2.741 129 F HA 0.693 5.221 4.527 0.002 0.000 0.311 129 F C -2.388 173.177 175.800 -0.392 0.000 1.149 129 F CA -1.583 56.244 58.000 -0.288 0.000 0.930 129 F CB 0.888 39.772 39.000 -0.195 0.000 1.312 129 F HN 0.203 nan 8.300 nan 0.000 0.450 130 L N 2.422 123.650 121.223 0.009 0.000 2.307 130 L HA 0.640 4.981 4.340 0.002 0.000 0.282 130 L C -0.280 176.677 176.870 0.145 0.000 1.051 130 L CA -0.647 54.186 54.840 -0.012 0.000 0.804 130 L CB 1.756 43.860 42.059 0.075 0.000 1.197 130 L HN 0.762 nan 8.230 nan 0.000 0.431 131 R N 2.864 123.400 120.500 0.061 0.000 2.451 131 R HA 0.693 5.034 4.340 0.002 0.000 0.307 131 R C -1.154 175.145 176.300 -0.002 0.000 0.965 131 R CA -0.443 55.718 56.100 0.102 0.000 0.865 131 R CB 1.564 31.979 30.300 0.192 0.000 1.174 131 R HN 0.705 nan 8.270 nan 0.000 0.455 132 A N 3.301 126.118 122.820 -0.005 0.000 2.260 132 A HA 0.499 4.820 4.320 0.002 0.000 0.308 132 A C -0.727 176.839 177.584 -0.030 0.000 1.254 132 A CA -0.370 51.644 52.037 -0.038 0.000 0.874 132 A CB 1.335 20.324 19.000 -0.017 0.000 1.153 132 A HN 0.677 nan 8.150 nan 0.000 0.527 133 T N 3.422 117.944 114.554 -0.053 0.000 2.812 133 T HA 0.471 4.822 4.350 0.002 0.000 0.282 133 T C -0.278 174.375 174.700 -0.080 0.000 0.990 133 T CA -0.044 62.028 62.100 -0.047 0.000 0.960 133 T CB 0.671 69.520 68.868 -0.032 0.000 0.948 133 T HN 0.468 nan 8.240 nan 0.000 0.438 134 I N 2.919 123.448 120.570 -0.069 0.000 2.291 134 I HA 0.225 4.396 4.170 0.002 0.000 0.290 134 I C 0.605 176.704 176.117 -0.030 0.000 1.050 134 I CA -0.455 60.789 61.300 -0.093 0.000 1.245 134 I CB 0.928 38.878 38.000 -0.083 0.000 1.405 134 I HN 0.507 nan 8.210 nan 0.000 0.478 135 S N 7.220 122.911 115.700 -0.015 0.000 2.531 135 S HA 0.414 4.885 4.470 0.002 0.000 0.279 135 S C 0.038 174.677 174.600 0.064 0.000 1.305 135 S CA -0.320 57.895 58.200 0.024 0.000 1.058 135 S CB 0.449 63.666 63.200 0.027 0.000 0.899 135 S HN 0.526 nan 8.310 nan 0.000 0.493 136 R N 0.955 121.483 120.500 0.048 0.000 2.774 136 R HA 0.343 4.684 4.340 0.002 0.000 0.272 136 R C 1.016 177.335 176.300 0.032 0.000 1.000 136 R CA -1.099 55.032 56.100 0.052 0.000 0.906 136 R CB 1.248 31.578 30.300 0.050 0.000 1.227 136 R HN 0.608 nan 8.270 nan 0.000 0.468 137 R N 0.530 121.045 120.500 0.026 0.000 2.094 137 R HA -0.160 4.181 4.340 0.002 0.000 0.239 137 R C 1.605 177.914 176.300 0.014 0.000 1.137 137 R CA 1.407 57.517 56.100 0.017 0.000 0.943 137 R CB -0.680 29.627 30.300 0.012 0.000 0.850 137 R HN 0.395 nan 8.270 nan 0.000 0.433 138 L N 0.761 121.993 121.223 0.015 0.000 1.972 138 L HA 0.009 4.350 4.340 0.002 0.000 0.209 138 L C 0.521 177.398 176.870 0.011 0.000 1.125 138 L CA 0.756 55.603 54.840 0.012 0.000 0.784 138 L CB -0.524 41.542 42.059 0.011 0.000 0.902 138 L HN 0.331 nan 8.230 nan 0.000 0.444 139 N N 0.206 118.914 118.700 0.012 0.000 2.258 139 N HA 0.220 4.961 4.740 0.002 0.000 0.299 139 N C -1.616 173.902 175.510 0.013 0.000 1.047 139 N CA -0.688 52.368 53.050 0.010 0.000 0.814 139 N CB 1.884 40.375 38.487 0.006 0.000 1.413 139 N HN 0.013 nan 8.380 nan 0.000 0.478 140 D N 0.846 121.252 120.400 0.010 0.000 2.472 140 D HA 0.036 4.677 4.640 0.002 0.000 0.237 140 D C 0.110 176.412 176.300 0.004 0.000 1.141 140 D CA 0.142 54.147 54.000 0.008 0.000 0.875 140 D CB 1.191 41.993 40.800 0.003 0.000 1.192 140 D HN 0.152 nan 8.370 nan 0.000 0.450 141 V N 3.066 122.982 119.914 0.003 0.000 2.389 141 V HA 0.167 4.288 4.120 0.002 0.000 0.264 141 V C 0.347 176.437 176.094 -0.006 0.000 1.049 141 V CA -0.387 61.914 62.300 0.001 0.000 0.932 141 V CB 1.118 32.944 31.823 0.006 0.000 1.011 141 V HN 0.213 nan 8.190 nan 0.000 0.475 142 V N 5.268 125.178 119.914 -0.006 0.000 2.555 142 V HA 0.638 4.759 4.120 0.002 0.000 0.302 142 V C -0.256 175.834 176.094 -0.008 0.000 1.038 142 V CA -0.888 61.406 62.300 -0.010 0.000 0.887 142 V CB 2.138 33.952 31.823 -0.015 0.000 0.991 142 V HN 0.839 nan 8.190 nan 0.000 0.434 143 K N 3.353 123.753 120.400 0.000 0.000 2.578 143 K HA 0.541 4.862 4.320 0.002 0.000 0.250 143 K C -0.957 175.656 176.600 0.023 0.000 0.955 143 K CA -0.239 56.055 56.287 0.012 0.000 0.825 143 K CB 1.583 34.101 32.500 0.031 0.000 1.151 143 K HN 0.746 nan 8.250 nan 0.000 0.432 144 E N 3.975 124.175 120.200 0.000 0.000 2.176 144 E HA 0.308 4.659 4.350 0.002 0.000 0.267 144 E C -1.051 175.578 176.600 0.049 0.000 0.893 144 E CA -0.683 55.720 56.400 0.005 0.000 0.761 144 E CB 2.002 31.584 29.700 -0.195 0.000 1.133 144 E HN 0.515 nan 8.360 nan 0.000 0.409 145 M N 3.431 123.113 119.600 0.136 0.000 2.072 145 M HA 0.255 4.736 4.480 0.002 0.000 0.331 145 M C -1.274 175.166 176.300 0.233 0.000 1.004 145 M CA -0.726 54.689 55.300 0.192 0.000 0.952 145 M CB 0.798 33.542 32.600 0.240 0.000 1.511 145 M HN 0.335 nan 8.290 nan 0.000 0.422 146 D N 4.873 125.398 120.400 0.209 0.000 2.443 146 D HA 0.319 4.960 4.640 0.002 0.000 0.239 146 D C -0.391 176.056 176.300 0.246 0.000 1.136 146 D CA 0.460 54.559 54.000 0.165 0.000 0.879 146 D CB 0.595 41.369 40.800 -0.043 0.000 1.195 146 D HN 0.612 nan 8.370 nan 0.000 0.443 147 I N -1.134 119.552 120.570 0.194 0.000 2.646 147 I HA 0.556 4.727 4.170 0.002 0.000 0.299 147 I C -0.793 175.403 176.117 0.132 0.000 1.036 147 I CA -1.005 60.456 61.300 0.269 0.000 1.074 147 I CB 1.782 39.968 38.000 0.310 0.000 1.258 147 I HN -0.003 nan 8.210 nan 0.000 0.430 148 V N 5.425 125.415 119.914 0.126 0.000 2.532 148 V HA 0.588 4.709 4.120 0.002 0.000 0.295 148 V C -0.104 175.993 176.094 0.005 0.000 1.041 148 V CA -0.594 61.699 62.300 -0.013 0.000 0.926 148 V CB 1.738 33.510 31.823 -0.086 0.000 0.992 148 V HN 0.644 nan 8.190 nan 0.000 0.457 149 V N 4.396 124.328 119.914 0.032 0.000 2.604 149 V HA 0.517 4.638 4.120 0.002 0.000 0.305 149 V C -0.545 175.707 176.094 0.264 0.000 1.043 149 V CA -0.663 61.650 62.300 0.022 0.000 0.888 149 V CB 1.800 33.515 31.823 -0.180 0.000 0.995 149 V HN 0.900 nan 8.190 nan 0.000 0.429 150 H N 1.193 120.356 119.070 0.154 0.000 2.621 150 H HA 0.583 5.140 4.556 0.002 0.000 0.360 150 H C -0.772 174.771 175.328 0.359 0.000 1.163 150 H CA -0.782 55.429 56.048 0.271 0.000 1.194 150 H CB 2.257 32.204 29.762 0.308 0.000 1.649 150 H HN 0.586 nan 8.280 nan 0.000 0.532 151 T N 3.722 118.515 114.554 0.398 0.000 2.786 151 T HA 0.293 4.644 4.350 0.002 0.000 0.283 151 T C 0.087 174.930 174.700 0.238 0.000 0.992 151 T CA -0.749 61.528 62.100 0.295 0.000 0.954 151 T CB 0.536 69.545 68.868 0.235 0.000 0.934 151 T HN 0.200 nan 8.240 nan 0.000 0.440 152 L N 2.486 123.809 121.223 0.167 0.000 2.375 152 L HA 0.594 4.935 4.340 0.002 0.000 0.271 152 L C 0.550 177.511 176.870 0.152 0.000 1.107 152 L CA -0.453 54.467 54.840 0.133 0.000 0.806 152 L CB 1.166 43.219 42.059 -0.011 0.000 1.146 152 L HN 0.620 nan 8.230 nan 0.000 0.447 153 S N -0.115 115.727 115.700 0.236 0.000 2.745 153 S HA 0.727 5.198 4.470 0.002 0.000 0.306 153 S C -0.422 174.228 174.600 0.084 0.000 1.137 153 S CA -0.645 57.654 58.200 0.165 0.000 0.900 153 S CB 2.259 65.561 63.200 0.171 0.000 1.176 153 S HN 0.721 nan 8.310 nan 0.000 0.520 154 T N -0.005 114.531 114.554 -0.029 0.000 3.032 154 T HA 0.696 5.047 4.350 0.002 0.000 0.312 154 T C -1.711 172.949 174.700 -0.067 0.000 1.078 154 T CA -0.410 61.627 62.100 -0.106 0.000 1.028 154 T CB 0.461 69.314 68.868 -0.026 0.000 1.091 154 T HN 0.541 nan 8.240 nan 0.000 0.457 155 Y N 1.969 121.880 120.300 -0.648 0.000 2.634 155 Y HA 0.437 4.988 4.550 0.002 0.000 0.340 155 Y C -1.353 174.433 175.900 -0.190 0.000 1.058 155 Y CA -2.855 54.963 58.100 -0.471 0.000 1.081 155 Y CB 1.698 39.755 38.460 -0.673 0.000 1.295 155 Y HN 0.413 nan 8.280 nan 0.000 0.487 156 P HA -0.268 nan 4.420 nan 0.000 0.229 156 P C -0.806 176.534 177.300 0.067 0.000 1.147 156 P CA 1.782 64.891 63.100 0.014 0.000 0.949 156 P CB 0.051 31.751 31.700 0.001 0.000 0.786 157 E N 0.239 120.517 120.200 0.129 0.000 2.026 157 E HA 0.276 4.627 4.350 0.002 0.000 0.253 157 E C 0.338 176.996 176.600 0.097 0.000 1.056 157 E CA -0.567 55.934 56.400 0.167 0.000 0.927 157 E CB -0.391 29.506 29.700 0.329 0.000 1.172 157 E HN 0.257 nan 8.360 nan 0.000 0.445 158 L N -0.100 121.152 121.223 0.048 0.000 2.473 158 L HA 0.275 4.616 4.340 0.002 0.000 0.265 158 L C -0.221 176.652 176.870 0.005 0.000 1.243 158 L CA -0.346 54.507 54.840 0.021 0.000 0.822 158 L CB 0.492 42.551 42.059 -0.001 0.000 1.101 158 L HN 0.067 nan 8.230 nan 0.000 0.507 159 N N 0.905 119.605 118.700 0.000 0.000 2.626 159 N HA 0.346 5.087 4.740 0.002 0.000 0.242 159 N C -0.796 174.697 175.510 -0.027 0.000 1.005 159 N CA -0.232 52.811 53.050 -0.012 0.000 0.905 159 N CB 1.307 39.798 38.487 0.007 0.000 1.128 159 N HN 0.888 nan 8.380 nan 0.000 0.512 160 S N 0.337 116.008 115.700 -0.049 0.000 2.767 160 S HA 0.719 5.190 4.470 0.002 0.000 0.300 160 S C 0.042 174.584 174.600 -0.096 0.000 1.123 160 S CA -0.666 57.496 58.200 -0.063 0.000 0.992 160 S CB 1.175 64.336 63.200 -0.066 0.000 1.138 160 S HN 0.297 nan 8.310 nan 0.000 0.550 161 S N 0.907 116.538 115.700 -0.116 0.000 2.509 161 S HA 0.686 5.157 4.470 0.002 0.000 0.297 161 S C -0.551 173.897 174.600 -0.254 0.000 1.118 161 S CA -0.875 57.220 58.200 -0.174 0.000 1.074 161 S CB 0.394 63.514 63.200 -0.132 0.000 1.038 161 S HN 0.639 nan 8.310 nan 0.000 0.498 162 I N 2.329 122.627 120.570 -0.454 0.000 2.474 162 I HA 0.535 4.706 4.170 0.002 0.000 0.294 162 I C 0.028 175.767 176.117 -0.630 0.000 1.005 162 I CA -0.688 60.268 61.300 -0.574 0.000 1.113 162 I CB 1.488 38.978 38.000 -0.850 0.000 1.289 162 I HN 0.754 nan 8.210 nan 0.000 0.436 163 K N 6.758 126.956 120.400 -0.336 0.000 2.318 163 K HA 0.780 5.101 4.320 0.002 0.000 0.249 163 K C -0.756 175.814 176.600 -0.051 0.000 0.942 163 K CA -0.767 55.404 56.287 -0.192 0.000 0.808 163 K CB 3.226 35.664 32.500 -0.103 0.000 1.189 163 K HN 0.704 nan 8.250 nan 0.000 0.428 164 M N 0.413 120.049 119.600 0.060 0.000 2.501 164 M HA 0.489 4.970 4.480 0.002 0.000 0.293 164 M C -1.512 174.869 176.300 0.136 0.000 1.192 164 M CA -0.583 54.800 55.300 0.139 0.000 0.886 164 M CB 2.634 35.377 32.600 0.238 0.000 1.710 164 M HN 0.636 nan 8.290 nan 0.000 0.457 165 E N 1.606 121.873 120.200 0.111 0.000 2.367 165 E HA 0.814 5.165 4.350 0.002 0.000 0.273 165 E C -1.956 174.700 176.600 0.094 0.000 0.903 165 E CA -1.050 55.388 56.400 0.062 0.000 0.764 165 E CB 3.154 32.886 29.700 0.053 0.000 1.252 165 E HN 0.583 nan 8.360 nan 0.000 0.446 166 V N 0.276 120.224 119.914 0.057 0.000 3.130 166 V HA 0.800 4.921 4.120 0.002 0.000 0.310 166 V C -0.366 175.772 176.094 0.073 0.000 1.158 166 V CA 0.636 62.995 62.300 0.098 0.000 1.029 166 V CB 1.754 33.636 31.823 0.098 0.000 1.057 166 V HN 1.199 nan 8.190 nan 0.000 0.436 167 G N 2.638 111.507 108.800 0.116 0.000 2.663 167 G HA2 -0.071 3.890 3.960 0.002 0.000 0.686 167 G HA3 -0.071 3.890 3.960 0.002 0.000 0.686 167 G C -0.441 174.546 174.900 0.144 0.000 1.246 167 G CA -0.384 44.714 45.100 -0.003 0.000 0.795 167 G HN 0.996 nan 8.290 nan 0.000 0.627 168 I N 0.081 120.757 120.570 0.177 0.000 3.262 168 I HA 0.020 4.191 4.170 0.002 0.000 0.187 168 I C 1.554 177.724 176.117 0.089 0.000 1.406 168 I CA 0.970 62.364 61.300 0.157 0.000 0.848 168 I CB -0.024 38.066 38.000 0.151 0.000 1.702 168 I HN 0.931 nan 8.210 nan 0.000 1.001 169 E N 0.669 120.904 120.200 0.058 0.000 4.019 169 E HA -0.016 4.335 4.350 0.002 0.000 0.547 169 E C -0.496 176.115 176.600 0.017 0.000 0.480 169 E CA -0.455 55.956 56.400 0.018 0.000 3.361 169 E CB 0.171 29.875 29.700 0.007 0.000 2.299 169 E HN 0.467 nan 8.360 nan 0.000 0.456 170 D N -0.257 120.145 120.400 0.004 0.000 2.659 170 D HA -0.035 4.606 4.640 0.002 0.000 0.264 170 D C 0.076 176.391 176.300 0.026 0.000 1.329 170 D CA 1.020 55.026 54.000 0.010 0.000 0.963 170 D CB -0.320 40.483 40.800 0.006 0.000 1.136 170 D HN 0.646 nan 8.370 nan 0.000 0.554 171 C N 0.515 119.835 119.300 0.033 0.000 6.226 171 C HA 0.051 4.512 4.460 0.002 0.000 0.208 171 C C -0.854 174.153 174.990 0.029 0.000 1.095 171 C CA -0.765 58.273 59.018 0.033 0.000 0.970 171 C CB -0.865 26.896 27.740 0.036 0.000 2.272 171 C HN 0.509 nan 8.230 nan 0.000 0.700 172 L N 2.222 123.466 121.223 0.036 0.000 2.830 172 L HA 0.557 4.898 4.340 0.002 0.000 0.259 172 L C -1.286 175.639 176.870 0.091 0.000 0.943 172 L CA -0.026 54.820 54.840 0.011 0.000 0.997 172 L CB 0.987 42.969 42.059 -0.129 0.000 1.427 172 L HN 0.557 nan 8.230 nan 0.000 0.456 173 H N 6.441 125.506 119.070 -0.008 0.000 3.092 173 H HA 0.494 5.051 4.556 0.001 0.000 0.308 173 H C -1.315 174.020 175.328 0.012 0.000 1.047 173 H CA -0.604 55.445 56.048 0.003 0.000 1.466 173 H CB 1.248 31.019 29.762 0.016 0.000 1.597 173 H HN 0.375 nan 8.280 nan 0.000 0.512 174 I N 3.388 123.793 120.570 -0.276 0.000 2.412 174 I HA 0.267 4.438 4.170 0.002 0.000 0.296 174 I C 0.152 176.082 176.117 -0.312 0.000 0.987 174 I CA -0.528 60.600 61.300 -0.287 0.000 1.180 174 I CB 1.698 39.568 38.000 -0.216 0.000 1.340 174 I HN 0.652 nan 8.210 nan 0.000 0.455 175 E N 4.755 124.830 120.200 -0.208 0.000 2.224 175 E HA 0.406 4.757 4.350 0.002 0.000 0.265 175 E C -1.870 174.822 176.600 0.152 0.000 0.878 175 E CA -0.506 55.861 56.400 -0.054 0.000 0.759 175 E CB 1.826 31.484 29.700 -0.071 0.000 1.164 175 E HN 0.340 nan 8.360 nan 0.000 0.414 176 F N 3.694 123.648 119.950 0.007 0.000 2.444 176 F HA 0.454 4.982 4.527 0.001 0.000 0.342 176 F C -0.863 175.022 175.800 0.143 0.000 1.121 176 F CA -1.069 56.959 58.000 0.046 0.000 0.997 176 F CB 1.371 40.390 39.000 0.031 0.000 1.130 176 F HN 0.475 nan 8.300 nan 0.000 0.454 177 E N 6.423 126.489 120.200 -0.223 0.000 2.222 177 E HA 0.484 4.835 4.350 0.002 0.000 0.267 177 E C -1.839 174.500 176.600 -0.434 0.000 0.884 177 E CA -0.624 55.599 56.400 -0.296 0.000 0.764 177 E CB 1.814 31.543 29.700 0.048 0.000 1.169 177 E HN 0.637 nan 8.360 nan 0.000 0.413 178 Y N 1.280 121.295 120.300 -0.475 0.000 2.644 178 Y HA 0.362 4.912 4.550 0.001 0.000 0.338 178 Y C 0.588 176.421 175.900 -0.111 0.000 1.119 178 Y CA -0.936 56.980 58.100 -0.306 0.000 1.060 178 Y CB 0.526 38.764 38.460 -0.369 0.000 1.294 178 Y HN 0.506 nan 8.280 nan 0.000 0.472 179 N N 0.572 119.352 118.700 0.133 0.000 2.354 179 N HA 0.055 4.796 4.740 0.002 0.000 0.179 179 N C -0.507 174.985 175.510 -0.030 0.000 1.021 179 N CA 0.411 53.484 53.050 0.039 0.000 0.887 179 N CB 0.368 38.906 38.487 0.085 0.000 0.974 179 N HN 0.553 nan 8.380 nan 0.000 0.437 180 K N -0.139 120.261 120.400 -0.001 0.000 2.512 180 K HA 0.204 4.525 4.320 0.002 0.000 0.263 180 K C -0.092 176.424 176.600 -0.139 0.000 0.966 180 K CA -0.609 55.530 56.287 -0.247 0.000 0.851 180 K CB 2.086 34.181 32.500 -0.675 0.000 1.395 180 K HN 0.020 nan 8.250 nan 0.000 0.440 181 S N 0.270 115.899 115.700 -0.118 0.000 2.535 181 S HA 0.173 4.644 4.470 0.002 0.000 0.214 181 S C 0.143 174.741 174.600 -0.004 0.000 0.980 181 S CA 0.060 58.277 58.200 0.028 0.000 0.907 181 S CB 0.054 63.270 63.200 0.026 0.000 0.790 181 S HN 0.416 nan 8.310 nan 0.000 0.510 182 K N 0.236 120.540 120.400 -0.161 0.000 2.422 182 K HA 0.627 4.948 4.320 0.002 0.000 0.251 182 K C -1.958 174.487 176.600 -0.258 0.000 0.933 182 K CA -0.532 55.740 56.287 -0.025 0.000 0.798 182 K CB 1.939 34.524 32.500 0.142 0.000 1.238 182 K HN 0.212 nan 8.250 nan 0.000 0.428 183 Y N 0.623 120.984 120.300 0.103 0.000 2.504 183 Y HA 0.218 4.769 4.550 0.002 0.000 0.344 183 Y C 0.050 175.535 175.900 -0.691 0.000 1.023 183 Y CA -1.115 56.860 58.100 -0.210 0.000 1.020 183 Y CB 1.551 39.868 38.460 -0.239 0.000 1.282 183 Y HN 0.718 nan 8.280 nan 0.000 0.454 184 H N 0.144 118.691 119.070 -0.872 0.000 2.505 184 H HA 0.406 4.963 4.556 0.002 0.000 0.358 184 H C 0.334 175.332 175.328 -0.549 0.000 1.304 184 H CA -0.936 54.347 56.048 -1.276 0.000 1.393 184 H CB 0.692 29.396 29.762 -1.762 0.000 1.591 184 H HN 0.663 nan 8.280 nan 0.000 0.595 185 L N -0.632 120.462 121.223 -0.215 0.000 2.551 185 L HA 0.069 4.410 4.340 0.002 0.000 0.228 185 L C 1.232 178.073 176.870 -0.050 0.000 1.153 185 L CA 1.051 55.808 54.840 -0.138 0.000 0.851 185 L CB -0.303 41.697 42.059 -0.098 0.000 0.959 185 L HN 0.635 nan 8.230 nan 0.000 0.451 186 K N -1.104 119.343 120.400 0.077 0.000 2.438 186 K HA 0.121 4.442 4.320 0.002 0.000 0.205 186 K C 0.045 176.633 176.600 -0.020 0.000 1.033 186 K CA -0.292 56.043 56.287 0.080 0.000 1.089 186 K CB 0.576 33.173 32.500 0.163 0.000 0.857 186 K HN 0.054 nan 8.250 nan 0.000 0.522 187 D N 0.517 120.686 120.400 -0.385 0.000 2.414 187 D HA 0.163 4.804 4.640 0.002 0.000 0.251 187 D C -0.653 175.518 176.300 -0.216 0.000 1.252 187 D CA -0.197 53.524 54.000 -0.465 0.000 0.999 187 D CB 1.312 41.681 40.800 -0.720 0.000 1.093 187 D HN -0.281 nan 8.370 nan 0.000 0.515 188 V N 1.999 121.806 119.914 -0.178 0.000 2.487 188 V HA 0.331 4.452 4.120 0.002 0.000 0.298 188 V C 0.132 176.028 176.094 -0.329 0.000 1.028 188 V CA -0.723 61.400 62.300 -0.296 0.000 0.860 188 V CB 1.557 33.211 31.823 -0.282 0.000 0.991 188 V HN 0.353 nan 8.190 nan 0.000 0.427 189 I N 5.098 125.356 120.570 -0.521 0.000 2.322 189 I HA 0.262 4.433 4.170 0.002 0.000 0.292 189 I C -0.362 175.618 176.117 -0.229 0.000 1.060 189 I CA -0.235 60.761 61.300 -0.506 0.000 1.309 189 I CB 1.174 38.755 38.000 -0.698 0.000 1.415 189 I HN 0.295 nan 8.210 nan 0.000 0.492 190 V N 6.524 126.414 119.914 -0.040 0.000 2.347 190 V HA 0.751 4.872 4.120 0.002 0.000 0.280 190 V C 0.578 176.702 176.094 0.051 0.000 1.021 190 V CA -0.224 62.062 62.300 -0.024 0.000 0.847 190 V CB 0.898 32.723 31.823 0.004 0.000 0.990 190 V HN 0.947 nan 8.190 nan 0.000 0.444 191 G N 4.014 112.848 108.800 0.057 0.000 2.870 191 G HA2 0.748 4.709 3.960 0.002 0.000 0.299 191 G HA3 0.748 4.709 3.960 0.002 0.000 0.299 191 G C -1.531 173.429 174.900 0.100 0.000 1.324 191 G CA -0.702 44.458 45.100 0.100 0.000 0.808 191 G HN 0.513 nan 8.290 nan 0.000 0.535 192 K N -0.277 120.198 120.400 0.125 0.000 2.543 192 K HA 0.433 4.754 4.320 0.002 0.000 0.255 192 K C -1.363 175.192 176.600 -0.074 0.000 0.934 192 K CA -0.755 55.476 56.287 -0.093 0.000 0.810 192 K CB 2.163 34.447 32.500 -0.360 0.000 1.315 192 K HN 0.249 nan 8.250 nan 0.000 0.433 193 I N 4.386 124.820 120.570 -0.226 0.000 2.304 193 I HA 0.192 4.363 4.170 0.002 0.000 0.291 193 I C -0.711 175.093 176.117 -0.522 0.000 1.018 193 I CA -0.398 60.716 61.300 -0.311 0.000 1.260 193 I CB 0.321 38.077 38.000 -0.406 0.000 1.390 193 I HN 0.516 nan 8.210 nan 0.000 0.475 194 Y N 6.034 126.207 120.300 -0.211 0.000 2.404 194 Y HA 0.320 4.870 4.550 0.001 0.000 0.344 194 Y C 0.034 175.771 175.900 -0.271 0.000 0.970 194 Y CA -0.560 57.450 58.100 -0.149 0.000 1.180 194 Y CB 0.599 39.018 38.460 -0.068 0.000 1.138 194 Y HN 0.297 nan 8.280 nan 0.000 0.510 195 F N 4.586 124.595 119.950 0.098 0.000 2.509 195 F HA 0.180 4.710 4.527 0.005 0.000 0.350 195 F C 0.737 176.581 175.800 0.073 0.000 1.220 195 F CA -0.063 57.968 58.000 0.051 0.000 1.151 195 F CB 0.125 39.139 39.000 0.023 0.000 1.379 195 F HN 0.515 nan 8.300 nan 0.000 0.610 196 L N 0.963 122.287 121.223 0.168 0.000 2.567 196 L HA 0.178 4.519 4.340 0.002 0.000 0.225 196 L C 0.613 177.586 176.870 0.171 0.000 1.119 196 L CA 0.329 55.268 54.840 0.166 0.000 0.871 196 L CB 0.044 42.201 42.059 0.163 0.000 1.036 196 L HN 0.496 nan 8.230 nan 0.000 0.459 197 S N -0.307 115.494 115.700 0.169 0.000 2.561 197 S HA 0.389 4.860 4.470 0.002 0.000 0.292 197 S C -0.913 173.757 174.600 0.116 0.000 1.107 197 S CA -0.423 57.858 58.200 0.135 0.000 0.969 197 S CB 1.351 64.640 63.200 0.147 0.000 1.150 197 S HN -0.190 nan 8.310 nan 0.000 0.451 198 V N 5.573 125.539 119.914 0.085 0.000 2.546 198 V HA 0.382 4.503 4.120 0.002 0.000 0.260 198 V C 0.592 176.706 176.094 0.034 0.000 0.933 198 V CA -0.529 61.809 62.300 0.063 0.000 0.994 198 V CB 1.092 32.955 31.823 0.067 0.000 1.160 198 V HN 0.792 nan 8.190 nan 0.000 0.523 199 E N 1.423 121.642 120.200 0.031 0.000 2.299 199 E HA 0.201 4.552 4.350 0.002 0.000 0.193 199 E C 0.533 177.145 176.600 0.021 0.000 0.998 199 E CA 0.719 57.133 56.400 0.024 0.000 0.851 199 E CB 0.791 30.506 29.700 0.026 0.000 0.795 199 E HN 0.631 nan 8.360 nan 0.000 0.492 200 I N 1.847 122.428 120.570 0.018 0.000 2.412 200 I HA 0.138 4.309 4.170 0.002 0.000 0.296 200 I C 0.549 176.675 176.117 0.016 0.000 0.987 200 I CA -0.926 60.387 61.300 0.021 0.000 1.180 200 I CB 1.249 39.265 38.000 0.027 0.000 1.340 200 I HN -0.402 nan 8.210 nan 0.000 0.455 201 K N 5.989 126.401 120.400 0.019 0.000 2.489 201 K HA 0.276 4.597 4.320 0.002 0.000 0.278 201 K C -0.386 176.230 176.600 0.026 0.000 1.000 201 K CA 0.204 56.500 56.287 0.015 0.000 1.012 201 K CB 0.682 33.191 32.500 0.016 0.000 0.903 201 K HN 0.511 nan 8.250 nan 0.000 0.485 202 I N 3.581 124.164 120.570 0.022 0.000 2.304 202 I HA 0.070 4.241 4.170 0.002 0.000 0.291 202 I C 1.577 177.729 176.117 0.059 0.000 1.018 202 I CA -0.112 61.215 61.300 0.045 0.000 1.260 202 I CB 1.182 39.215 38.000 0.055 0.000 1.390 202 I HN 0.555 nan 8.210 nan 0.000 0.475 203 K N 4.958 125.413 120.400 0.093 0.000 2.243 203 K HA 0.001 4.322 4.320 0.002 0.000 0.201 203 K C -0.017 176.690 176.600 0.178 0.000 1.051 203 K CA 0.848 57.201 56.287 0.110 0.000 0.970 203 K CB 0.400 32.964 32.500 0.106 0.000 0.755 203 K HN 0.724 nan 8.250 nan 0.000 0.465 204 H N -1.027 118.083 119.070 0.066 0.000 3.094 204 H HA 0.334 4.890 4.556 0.001 0.000 0.335 204 H C -1.928 173.456 175.328 0.093 0.000 1.254 204 H CA -0.718 55.373 56.048 0.072 0.000 1.240 204 H CB 1.136 30.938 29.762 0.067 0.000 1.936 204 H HN 0.032 nan 8.280 nan 0.000 0.536 205 M N 3.908 123.092 119.600 -0.692 0.000 2.413 205 M HA 0.401 4.882 4.480 0.002 0.000 0.287 205 M C -2.091 173.955 176.300 -0.424 0.000 1.186 205 M CA -0.239 54.839 55.300 -0.370 0.000 0.927 205 M CB 2.302 34.853 32.600 -0.082 0.000 1.715 205 M HN 0.824 nan 8.290 nan 0.000 0.478 206 E N 4.143 124.231 120.200 -0.186 0.000 2.412 206 E HA 0.574 4.925 4.350 0.002 0.000 0.279 206 E C -1.685 174.865 176.600 -0.083 0.000 0.984 206 E CA -0.991 55.361 56.400 -0.080 0.000 0.788 206 E CB 2.169 31.879 29.700 0.016 0.000 1.277 206 E HN 0.710 nan 8.360 nan 0.000 0.455 207 I N 2.010 122.519 120.570 -0.101 0.000 2.339 207 I HA 0.312 4.483 4.170 0.002 0.000 0.290 207 I C -0.789 175.268 176.117 -0.099 0.000 0.994 207 I CA -0.843 60.333 61.300 -0.206 0.000 1.191 207 I CB 1.175 38.898 38.000 -0.461 0.000 1.343 207 I HN 0.431 nan 8.210 nan 0.000 0.458 208 D N 6.997 127.344 120.400 -0.088 0.000 2.228 208 D HA 0.534 5.175 4.640 0.002 0.000 0.247 208 D C -0.234 176.020 176.300 -0.078 0.000 0.995 208 D CA -0.228 53.730 54.000 -0.070 0.000 0.903 208 D CB 2.699 43.463 40.800 -0.060 0.000 1.205 208 D HN 0.277 nan 8.370 nan 0.000 0.459 209 I N 2.007 122.518 120.570 -0.097 0.000 2.339 209 I HA 0.340 4.511 4.170 0.002 0.000 0.290 209 I C -0.170 175.941 176.117 -0.009 0.000 0.994 209 I CA -0.524 60.737 61.300 -0.065 0.000 1.191 209 I CB 1.031 38.941 38.000 -0.149 0.000 1.343 209 I HN 0.068 nan 8.210 nan 0.000 0.458 210 I N 6.384 127.000 120.570 0.077 0.000 2.433 210 I HA 0.328 4.499 4.170 0.002 0.000 0.292 210 I C -0.157 176.029 176.117 0.114 0.000 1.001 210 I CA -0.776 60.569 61.300 0.075 0.000 1.119 210 I CB 2.007 40.033 38.000 0.042 0.000 1.289 210 I HN 0.468 nan 8.210 nan 0.000 0.438 211 K N 6.603 127.018 120.400 0.024 0.000 2.253 211 K HA 0.440 4.761 4.320 0.002 0.000 0.277 211 K C -0.629 175.914 176.600 -0.095 0.000 1.053 211 K CA -0.563 55.608 56.287 -0.192 0.000 0.892 211 K CB 0.735 33.143 32.500 -0.153 0.000 1.102 211 K HN 0.541 nan 8.250 nan 0.000 0.469 212 R N 3.439 123.896 120.500 -0.072 0.000 2.215 212 R HA 0.098 4.439 4.340 0.002 0.000 0.336 212 R C -0.708 175.595 176.300 0.005 0.000 0.996 212 R CA -0.444 55.672 56.100 0.026 0.000 0.847 212 R CB 1.306 31.680 30.300 0.122 0.000 1.127 212 R HN 0.613 nan 8.270 nan 0.000 0.465 213 E N 2.676 122.896 120.200 0.034 0.000 2.115 213 E HA 0.137 4.488 4.350 0.002 0.000 0.282 213 E C -0.972 175.668 176.600 0.067 0.000 0.987 213 E CA -0.292 56.142 56.400 0.057 0.000 0.797 213 E CB 1.108 30.867 29.700 0.098 0.000 1.086 213 E HN 0.317 nan 8.360 nan 0.000 0.397 214 T N 4.018 118.607 114.554 0.059 0.000 2.788 214 T HA 0.279 4.630 4.350 0.002 0.000 0.296 214 T C -0.696 174.011 174.700 0.011 0.000 1.009 214 T CA -0.464 61.621 62.100 -0.024 0.000 0.949 214 T CB 1.333 70.207 68.868 0.009 0.000 0.946 214 T HN 0.301 nan 8.240 nan 0.000 0.453 215 T N 2.552 117.093 114.554 -0.021 0.000 2.797 215 T HA 0.758 5.109 4.350 0.002 0.000 0.279 215 T C 0.780 175.521 174.700 0.069 0.000 0.991 215 T CA -0.181 61.969 62.100 0.083 0.000 0.979 215 T CB 1.690 70.615 68.868 0.095 0.000 0.943 215 T HN 0.833 nan 8.240 nan 0.000 0.444 216 G N 1.717 110.568 108.800 0.085 0.000 1.960 216 G HA2 0.343 4.304 3.960 0.002 0.000 0.066 216 G HA3 0.343 4.304 3.960 0.002 0.000 0.066 216 G C 0.400 175.333 174.900 0.055 0.000 0.709 216 G CA 0.684 45.828 45.100 0.073 0.000 1.109 216 G HN 1.632 nan 8.290 nan 0.000 0.343 217 T N -2.425 112.129 114.554 -0.001 0.000 14.066 217 T HA 0.098 4.449 4.350 0.002 0.000 0.418 217 T C 1.583 176.278 174.700 -0.008 0.000 1.447 217 T CA 1.525 63.627 62.100 0.002 0.000 2.346 217 T CB -1.670 67.213 68.868 0.026 0.000 2.753 217 T HN 2.416 nan 8.240 nan 0.000 0.291 218 G N 2.258 111.068 108.800 0.016 0.000 2.415 218 G HA2 0.667 4.628 3.960 0.002 0.000 0.327 218 G HA3 0.667 4.628 3.960 0.002 0.000 0.327 218 G C -1.703 173.212 174.900 0.024 0.000 1.182 218 G CA -0.837 44.270 45.100 0.011 0.000 0.924 218 G HN 0.602 nan 8.290 nan 0.000 0.470 219 P HA 0.078 nan 4.420 nan 0.000 0.245 219 P C 0.019 177.276 177.300 -0.071 0.000 1.203 219 P CA 0.088 63.174 63.100 -0.023 0.000 0.792 219 P CB 0.484 32.174 31.700 -0.017 0.000 0.997 220 N N -0.778 117.854 118.700 -0.114 0.000 2.430 220 N HA 0.446 5.187 4.740 0.002 0.000 0.298 220 N C -1.208 174.078 175.510 -0.374 0.000 1.130 220 N CA -0.769 52.109 53.050 -0.287 0.000 0.894 220 N CB 1.745 39.972 38.487 -0.433 0.000 1.209 220 N HN -0.342 nan 8.380 nan 0.000 0.503 221 V N 1.685 121.305 119.914 -0.490 0.000 2.540 221 V HA 0.415 4.536 4.120 0.002 0.000 0.302 221 V C -1.149 174.516 176.094 -0.715 0.000 1.035 221 V CA -0.688 61.340 62.300 -0.453 0.000 0.873 221 V CB 0.638 32.324 31.823 -0.229 0.000 0.992 221 V HN 0.577 nan 8.190 nan 0.000 0.428 222 Y N 2.651 122.743 120.300 -0.348 0.000 2.528 222 Y HA 0.693 5.244 4.550 0.002 0.000 0.335 222 Y C 0.346 175.980 175.900 -0.444 0.000 1.093 222 Y CA -0.749 57.185 58.100 -0.276 0.000 1.134 222 Y CB 1.606 39.949 38.460 -0.195 0.000 1.253 222 Y HN 0.551 nan 8.280 nan 0.000 0.478 223 H N 1.113 120.267 119.070 0.139 0.000 2.856 223 H HA 0.310 4.867 4.556 0.002 0.000 0.355 223 H C -1.507 173.867 175.328 0.078 0.000 1.079 223 H CA -0.809 55.284 56.048 0.075 0.000 1.240 223 H CB 2.479 32.252 29.762 0.019 0.000 1.701 223 H HN 0.616 nan 8.280 nan 0.000 0.527 224 E N 2.985 123.279 120.200 0.157 0.000 2.241 224 E HA 0.235 4.586 4.350 0.002 0.000 0.263 224 E C -1.167 175.476 176.600 0.071 0.000 0.882 224 E CA -0.721 55.742 56.400 0.106 0.000 0.769 224 E CB 0.886 30.639 29.700 0.088 0.000 1.185 224 E HN 0.450 nan 8.360 nan 0.000 0.415 225 N N 3.557 122.285 118.700 0.046 0.000 2.430 225 N HA 0.321 5.062 4.740 0.002 0.000 0.292 225 N C -1.324 174.195 175.510 0.014 0.000 1.051 225 N CA -0.548 52.511 53.050 0.015 0.000 0.917 225 N CB 1.576 40.052 38.487 -0.018 0.000 1.164 225 N HN 0.481 nan 8.380 nan 0.000 0.484 226 D N 0.339 120.746 120.400 0.011 0.000 2.620 226 D HA 0.216 4.857 4.640 0.002 0.000 0.252 226 D C -1.005 175.300 176.300 0.009 0.000 1.207 226 D CA -0.297 53.714 54.000 0.018 0.000 0.884 226 D CB 1.115 41.938 40.800 0.037 0.000 1.262 226 D HN 0.173 nan 8.370 nan 0.000 0.552 227 T N 5.562 120.113 114.554 -0.004 0.000 2.727 227 T HA 0.139 4.490 4.350 0.002 0.000 0.295 227 T C 1.674 176.356 174.700 -0.030 0.000 0.915 227 T CA -0.454 61.633 62.100 -0.022 0.000 1.066 227 T CB 0.456 69.306 68.868 -0.030 0.000 0.891 227 T HN 0.335 nan 8.240 nan 0.000 0.516 228 I N 1.755 122.289 120.570 -0.060 0.000 2.339 228 I HA 0.208 4.379 4.170 0.002 0.000 0.245 228 I C 1.376 177.295 176.117 -0.330 0.000 1.096 228 I CA 0.598 61.823 61.300 -0.125 0.000 1.408 228 I CB -0.857 37.072 38.000 -0.117 0.000 1.092 228 I HN 0.541 nan 8.210 nan 0.000 0.423 229 A N 1.131 123.715 122.820 -0.393 0.000 2.414 229 A HA 0.611 4.932 4.320 0.002 0.000 0.306 229 A C -0.310 177.186 177.584 -0.146 0.000 1.054 229 A CA -0.545 51.228 52.037 -0.440 0.000 0.724 229 A CB 1.791 20.283 19.000 -0.847 0.000 1.267 229 A HN 0.154 nan 8.150 nan 0.000 0.418 230 K N 2.034 122.417 120.400 -0.027 0.000 2.604 230 K HA 0.440 4.761 4.320 0.002 0.000 0.247 230 K C -2.125 174.527 176.600 0.086 0.000 0.956 230 K CA -0.349 55.953 56.287 0.025 0.000 0.896 230 K CB 1.046 33.560 32.500 0.024 0.000 1.131 230 K HN 0.751 nan 8.250 nan 0.000 0.440 231 Y N 4.153 124.425 120.300 -0.045 0.000 2.369 231 Y HA 0.258 4.808 4.550 0.001 0.000 0.337 231 Y C -0.645 175.220 175.900 -0.059 0.000 0.961 231 Y CA -0.545 57.532 58.100 -0.038 0.000 1.186 231 Y CB 0.958 39.377 38.460 -0.067 0.000 1.139 231 Y HN 0.540 nan 8.280 nan 0.000 0.494 232 E N 5.872 126.002 120.200 -0.117 0.000 2.301 232 E HA 0.258 4.609 4.350 0.002 0.000 0.275 232 E C -1.155 175.416 176.600 -0.048 0.000 1.030 232 E CA -0.778 55.590 56.400 -0.054 0.000 0.852 232 E CB 1.912 31.593 29.700 -0.032 0.000 1.060 232 E HN 0.527 nan 8.360 nan 0.000 0.401 233 I N 2.815 123.379 120.570 -0.011 0.000 2.312 233 I HA 0.132 4.303 4.170 0.002 0.000 0.290 233 I C 0.105 176.221 176.117 -0.001 0.000 1.008 233 I CA -0.327 61.002 61.300 0.048 0.000 1.226 233 I CB 0.917 38.972 38.000 0.091 0.000 1.371 233 I HN 0.458 nan 8.210 nan 0.000 0.468 234 M N 3.755 123.362 119.600 0.011 0.000 2.055 234 M HA 0.228 4.709 4.480 0.002 0.000 0.279 234 M C 0.198 176.494 176.300 -0.007 0.000 1.236 234 M CA 0.208 55.505 55.300 -0.004 0.000 1.074 234 M CB 0.073 32.667 32.600 -0.010 0.000 1.394 234 M HN 0.609 nan 8.290 nan 0.000 0.492 243 S N 1.985 117.785 115.700 0.165 0.000 2.697 243 S HA 0.780 5.251 4.470 0.002 0.000 0.289 243 S C -0.730 173.910 174.600 0.066 0.000 1.149 243 S CA -0.815 57.414 58.200 0.048 0.000 0.850 243 S CB 1.413 64.509 63.200 -0.173 0.000 1.151 243 S HN 0.414 nan 8.310 nan 0.000 0.491 244 I N 1.575 122.133 120.570 -0.019 0.000 2.548 244 I HA 0.374 4.545 4.170 0.002 0.000 0.287 244 I C -2.948 173.137 176.117 -0.053 0.000 1.103 244 I CA -2.265 59.050 61.300 0.025 0.000 1.049 244 I CB 2.834 40.909 38.000 0.125 0.000 1.232 244 I HN 0.370 nan 8.210 nan 0.000 0.429 245 P HA 0.325 nan 4.420 nan 0.000 0.279 245 P C -1.024 176.250 177.300 -0.043 0.000 1.239 245 P CA -0.250 62.830 63.100 -0.034 0.000 0.789 245 P CB 0.794 32.495 31.700 0.001 0.000 0.933 246 I N 3.824 124.342 120.570 -0.086 0.000 2.406 246 I HA 0.397 4.568 4.170 0.002 0.000 0.290 246 I C 0.454 176.457 176.117 -0.189 0.000 0.999 246 I CA -0.557 60.602 61.300 -0.235 0.000 1.124 246 I CB 1.434 39.248 38.000 -0.310 0.000 1.289 246 I HN 0.235 nan 8.210 nan 0.000 0.441 247 R N 7.157 127.526 120.500 -0.220 0.000 2.468 247 R HA 0.554 4.895 4.340 0.002 0.000 0.302 247 R C -1.188 174.891 176.300 -0.368 0.000 1.041 247 R CA -0.673 55.242 56.100 -0.309 0.000 0.899 247 R CB 2.209 32.355 30.300 -0.257 0.000 1.167 247 R HN 0.515 nan 8.270 nan 0.000 0.483 248 L N 3.911 124.881 121.223 -0.422 0.000 2.280 248 L HA 0.502 4.843 4.340 0.002 0.000 0.287 248 L C -0.430 176.239 176.870 -0.335 0.000 1.023 248 L CA -0.708 53.996 54.840 -0.227 0.000 0.819 248 L CB 0.733 42.686 42.059 -0.176 0.000 1.212 248 L HN 0.349 nan 8.230 nan 0.000 0.420 249 F N 3.919 123.894 119.950 0.041 0.000 2.368 249 F HA 0.250 4.778 4.527 0.001 0.000 0.362 249 F C 1.310 177.098 175.800 -0.021 0.000 1.137 249 F CA -0.426 57.557 58.000 -0.028 0.000 1.161 249 F CB 0.627 39.592 39.000 -0.057 0.000 1.265 249 F HN 0.441 nan 8.300 nan 0.000 0.530 250 L N 2.357 123.621 121.223 0.069 0.000 2.127 250 L HA -0.234 4.107 4.340 0.002 0.000 0.211 250 L C 2.455 179.364 176.870 0.066 0.000 1.089 250 L CA 1.227 56.119 54.840 0.086 0.000 0.757 250 L CB -0.592 41.410 42.059 -0.095 0.000 0.899 250 L HN 0.730 nan 8.230 nan 0.000 0.434 251 A N 0.332 123.171 122.820 0.031 0.000 2.125 251 A HA -0.059 4.262 4.320 0.002 0.000 0.219 251 A C 2.257 179.796 177.584 -0.075 0.000 1.156 251 A CA 1.325 53.361 52.037 -0.001 0.000 0.671 251 A CB -0.863 18.148 19.000 0.019 0.000 0.794 251 A HN 0.457 nan 8.150 nan 0.000 0.459 252 G N -2.029 106.651 108.800 -0.200 0.000 2.744 252 G HA2 0.237 4.198 3.960 0.002 0.000 0.211 252 G HA3 0.237 4.198 3.960 0.002 0.000 0.211 252 G C 0.228 174.835 174.900 -0.490 0.000 1.143 252 G CA 0.260 45.114 45.100 -0.411 0.000 0.788 252 G HN 0.443 nan 8.290 nan 0.000 0.534 253 Y N -0.065 120.244 120.300 0.016 0.000 2.509 253 Y HA 0.450 5.001 4.550 0.001 0.000 0.341 253 Y C -0.029 175.881 175.900 0.018 0.000 1.038 253 Y CA -1.719 56.391 58.100 0.016 0.000 1.089 253 Y CB 1.142 39.608 38.460 0.011 0.000 1.241 253 Y HN -0.137 nan 8.280 nan 0.000 0.468 254 E N 3.344 123.672 120.200 0.213 0.000 2.159 254 E HA 0.257 4.608 4.350 0.002 0.000 0.272 254 E C -0.911 175.783 176.600 0.156 0.000 1.138 254 E CA 0.187 56.675 56.400 0.146 0.000 0.915 254 E CB 0.182 29.956 29.700 0.124 0.000 1.028 254 E HN 0.526 nan 8.360 nan 0.000 0.423 255 L N 1.765 123.056 121.223 0.113 0.000 2.350 255 L HA 0.495 4.836 4.340 0.002 0.000 0.260 255 L C 0.371 177.294 176.870 0.089 0.000 1.015 255 L CA -0.827 54.053 54.840 0.066 0.000 0.821 255 L CB 2.345 44.349 42.059 -0.092 0.000 1.370 255 L HN 0.437 nan 8.230 nan 0.000 0.416 256 T N -1.493 113.149 114.554 0.146 0.000 2.916 256 T HA 0.673 5.024 4.350 0.002 0.000 0.292 256 T C -2.842 171.918 174.700 0.100 0.000 1.064 256 T CA -2.283 59.925 62.100 0.180 0.000 1.011 256 T CB 2.138 71.210 68.868 0.340 0.000 1.152 256 T HN 0.151 nan 8.240 nan 0.000 0.510 257 P HA 0.217 nan 4.420 nan 0.000 0.270 257 P C -0.057 177.374 177.300 0.219 0.000 1.223 257 P CA -0.192 62.975 63.100 0.111 0.000 0.785 257 P CB -0.058 31.725 31.700 0.138 0.000 0.923 258 T N 2.467 117.151 114.554 0.217 0.000 2.934 258 T HA 0.149 4.500 4.350 0.002 0.000 0.306 258 T C 0.317 175.083 174.700 0.111 0.000 1.042 258 T CA 0.756 62.988 62.100 0.219 0.000 1.145 258 T CB -0.452 68.520 68.868 0.173 0.000 0.982 258 T HN 0.251 nan 8.240 nan 0.000 0.544 259 M N 3.423 123.037 119.600 0.024 0.000 2.053 259 M HA 0.380 4.861 4.480 0.002 0.000 0.297 259 M C -0.339 175.873 176.300 -0.147 0.000 0.921 259 M CA -0.715 54.542 55.300 -0.071 0.000 0.918 259 M CB 1.725 34.242 32.600 -0.140 0.000 1.499 259 M HN 0.215 nan 8.290 nan 0.000 0.422 260 R N 1.917 122.349 120.500 -0.113 0.000 2.215 260 R HA 0.318 4.659 4.340 0.002 0.000 0.336 260 R C -0.848 175.349 176.300 -0.171 0.000 0.996 260 R CA 0.199 56.233 56.100 -0.109 0.000 0.847 260 R CB 0.086 30.365 30.300 -0.036 0.000 1.127 260 R HN 0.688 nan 8.270 nan 0.000 0.465 261 D N 3.133 123.404 120.400 -0.216 0.000 2.699 261 D HA -0.166 4.475 4.640 0.002 0.000 0.239 261 D C -0.555 175.537 176.300 -0.346 0.000 1.136 261 D CA 0.524 54.391 54.000 -0.221 0.000 0.668 261 D CB -0.374 40.358 40.800 -0.113 0.000 1.060 261 D HN 0.400 nan 8.370 nan 0.000 0.429 262 I N 1.076 121.256 120.570 -0.650 0.000 2.680 262 I HA -0.032 4.139 4.170 0.002 0.000 0.286 262 I C 1.400 177.102 176.117 -0.690 0.000 1.144 262 I CA 0.470 61.235 61.300 -0.892 0.000 1.370 262 I CB -0.550 36.558 38.000 -1.487 0.000 1.420 262 I HN 0.308 nan 8.210 nan 0.000 0.540 263 N N 5.818 124.220 118.700 -0.496 0.000 2.710 263 N HA -0.241 4.500 4.740 0.002 0.000 0.249 263 N C 0.298 175.743 175.510 -0.109 0.000 1.059 263 N CA 0.672 53.591 53.050 -0.217 0.000 0.720 263 N CB -0.387 37.970 38.487 -0.216 0.000 0.983 263 N HN 0.529 nan 8.380 nan 0.000 0.544 264 K N -2.378 117.948 120.400 -0.123 0.000 2.975 264 K HA -0.257 4.064 4.320 0.002 0.000 0.257 264 K C 0.677 177.268 176.600 -0.015 0.000 1.005 264 K CA 1.147 57.397 56.287 -0.062 0.000 0.738 264 K CB -0.970 31.521 32.500 -0.015 0.000 1.236 264 K HN 0.500 nan 8.250 nan 0.000 0.483 265 K N -0.534 119.850 120.400 -0.027 0.000 2.367 265 K HA 0.210 4.531 4.320 0.002 0.000 0.198 265 K C 0.979 177.706 176.600 0.212 0.000 1.132 265 K CA 0.901 57.266 56.287 0.129 0.000 0.941 265 K CB 0.426 33.074 32.500 0.247 0.000 1.052 265 K HN 0.324 nan 8.250 nan 0.000 0.507 266 F N -1.581 118.323 119.950 -0.077 0.000 2.693 266 F HA 0.633 5.161 4.527 0.001 0.000 0.309 266 F C -1.063 174.674 175.800 -0.106 0.000 1.129 266 F CA -1.063 56.889 58.000 -0.079 0.000 0.948 266 F CB 1.266 40.227 39.000 -0.065 0.000 1.315 266 F HN -0.336 nan 8.300 nan 0.000 0.447 267 S N 0.990 116.688 115.700 -0.004 0.000 2.542 267 S HA 0.791 5.262 4.470 0.002 0.000 0.293 267 S C -1.451 173.145 174.600 -0.007 0.000 1.089 267 S CA -0.791 57.348 58.200 -0.101 0.000 0.961 267 S CB 2.132 65.296 63.200 -0.060 0.000 1.062 267 S HN 0.621 nan 8.310 nan 0.000 0.483 268 V N 3.384 123.236 119.914 -0.103 0.000 2.409 268 V HA 0.515 4.636 4.120 0.002 0.000 0.290 268 V C -0.363 175.623 176.094 -0.179 0.000 1.017 268 V CA -0.533 61.662 62.300 -0.174 0.000 0.841 268 V CB 1.186 32.818 31.823 -0.318 0.000 1.003 268 V HN 0.755 nan 8.190 nan 0.000 0.426 269 R N 3.419 123.790 120.500 -0.215 0.000 2.807 269 R HA 0.712 5.053 4.340 0.002 0.000 0.276 269 R C -1.738 174.318 176.300 -0.406 0.000 0.979 269 R CA -0.803 55.175 56.100 -0.202 0.000 0.928 269 R CB 2.523 32.778 30.300 -0.076 0.000 1.191 269 R HN 0.568 nan 8.270 nan 0.000 0.471 270 Y N 0.811 120.952 120.300 -0.264 0.000 2.393 270 Y HA 0.432 4.983 4.550 0.001 0.000 0.341 270 Y C -0.760 174.872 175.900 -0.447 0.000 0.988 270 Y CA -0.617 57.370 58.100 -0.189 0.000 1.078 270 Y CB 1.596 39.999 38.460 -0.095 0.000 1.203 270 Y HN 0.420 nan 8.280 nan 0.000 0.453 271 Y N 2.347 122.722 120.300 0.125 0.000 2.442 271 Y HA 0.487 5.038 4.550 0.001 0.000 0.344 271 Y C -0.646 175.270 175.900 0.027 0.000 0.976 271 Y CA -1.162 56.981 58.100 0.070 0.000 1.040 271 Y CB 1.471 39.951 38.460 0.034 0.000 1.228 271 Y HN 0.352 nan 8.280 nan 0.000 0.451 272 L N 3.748 125.050 121.223 0.132 0.000 2.360 272 L HA 0.238 4.579 4.340 0.002 0.000 0.276 272 L C 0.064 176.996 176.870 0.104 0.000 1.121 272 L CA 0.074 54.944 54.840 0.050 0.000 0.845 272 L CB 0.355 42.390 42.059 -0.040 0.000 1.143 272 L HN 0.689 nan 8.230 nan 0.000 0.452 273 N N 4.018 122.739 118.700 0.035 0.000 2.518 273 N HA 0.240 4.981 4.740 0.002 0.000 0.254 273 N C -1.294 174.209 175.510 -0.012 0.000 0.979 273 N CA -0.757 52.300 53.050 0.012 0.000 0.930 273 N CB 1.483 39.939 38.487 -0.053 0.000 1.152 273 N HN 0.329 nan 8.380 nan 0.000 0.505 274 L N 4.897 126.144 121.223 0.041 0.000 2.281 274 L HA 0.391 4.732 4.340 0.002 0.000 0.285 274 L C -0.997 175.938 176.870 0.107 0.000 1.074 274 L CA -0.155 54.698 54.840 0.021 0.000 0.817 274 L CB 1.092 43.187 42.059 0.060 0.000 1.168 274 L HN 0.180 nan 8.230 nan 0.000 0.434 275 V N 6.865 126.837 119.914 0.097 0.000 2.487 275 V HA 0.510 4.631 4.120 0.002 0.000 0.298 275 V C -0.554 175.672 176.094 0.220 0.000 1.028 275 V CA -0.601 61.849 62.300 0.250 0.000 0.860 275 V CB 1.760 33.706 31.823 0.206 0.000 0.991 275 V HN 0.675 nan 8.190 nan 0.000 0.427 276 L N 6.247 127.653 121.223 0.305 0.000 2.441 276 L HA 0.641 4.982 4.340 0.002 0.000 0.270 276 L C -1.115 175.945 176.870 0.316 0.000 0.973 276 L CA -0.230 54.746 54.840 0.226 0.000 0.842 276 L CB 1.408 43.534 42.059 0.111 0.000 1.239 276 L HN 0.563 nan 8.230 nan 0.000 0.406 277 I N 4.214 124.955 120.570 0.284 0.000 2.330 277 I HA 0.276 4.447 4.170 0.002 0.000 0.289 277 I C -0.335 175.911 176.117 0.214 0.000 1.001 277 I CA -0.757 60.702 61.300 0.264 0.000 1.193 277 I CB 1.298 39.446 38.000 0.247 0.000 1.345 277 I HN 0.591 nan 8.210 nan 0.000 0.461 278 D N 4.908 125.455 120.400 0.245 0.000 2.440 278 D HA -0.002 4.639 4.640 0.002 0.000 0.269 278 D C 1.014 177.388 176.300 0.123 0.000 1.249 278 D CA -0.390 53.714 54.000 0.173 0.000 1.055 278 D CB 0.630 41.564 40.800 0.223 0.000 1.104 278 D HN 0.671 nan 8.370 nan 0.000 0.561 279 E N -0.737 119.517 120.200 0.091 0.000 2.107 279 E HA -0.189 4.162 4.350 0.002 0.000 0.191 279 E C 0.864 177.497 176.600 0.056 0.000 0.982 279 E CA 0.621 57.060 56.400 0.064 0.000 0.809 279 E CB -0.110 29.619 29.700 0.047 0.000 0.756 279 E HN 0.354 nan 8.360 nan 0.000 0.459 280 E N 0.859 121.096 120.200 0.062 0.000 2.526 280 E HA -0.099 4.252 4.350 0.002 0.000 0.198 280 E C -0.003 176.620 176.600 0.038 0.000 1.091 280 E CA 0.414 56.841 56.400 0.045 0.000 0.880 280 E CB -0.039 29.688 29.700 0.045 0.000 0.873 280 E HN 0.320 nan 8.360 nan 0.000 0.527 281 E N -0.514 119.718 120.200 0.054 0.000 3.547 281 E HA -0.219 4.132 4.350 0.002 0.000 0.309 281 E C -0.305 176.305 176.600 0.017 0.000 0.855 281 E CA 0.434 56.858 56.400 0.041 0.000 1.122 281 E CB -1.514 28.197 29.700 0.018 0.000 1.569 281 E HN 0.360 nan 8.360 nan 0.000 0.429 282 R N 0.898 121.413 120.500 0.027 0.000 2.298 282 R HA 0.296 4.637 4.340 0.002 0.000 0.310 282 R C 0.348 176.567 176.300 -0.134 0.000 1.068 282 R CA -0.338 55.699 56.100 -0.105 0.000 0.957 282 R CB 0.588 30.788 30.300 -0.165 0.000 1.003 282 R HN -0.123 nan 8.270 nan 0.000 0.454 283 R N 2.518 122.835 120.500 -0.305 0.000 2.298 283 R HA 0.163 4.504 4.340 0.002 0.000 0.310 283 R C -1.033 174.862 176.300 -0.675 0.000 1.068 283 R CA 0.183 56.057 56.100 -0.377 0.000 0.957 283 R CB 0.475 30.447 30.300 -0.547 0.000 1.003 283 R HN 0.482 nan 8.270 nan 0.000 0.454 284 Y N 3.771 123.887 120.300 -0.306 0.000 2.331 284 Y HA 0.474 5.025 4.550 0.002 0.000 0.334 284 Y C -0.627 175.278 175.900 0.009 0.000 0.960 284 Y CA -0.833 57.150 58.100 -0.195 0.000 1.130 284 Y CB 1.145 39.586 38.460 -0.031 0.000 1.164 284 Y HN 0.327 nan 8.280 nan 0.000 0.458 285 F N 2.267 122.302 119.950 0.140 0.000 2.532 285 F HA 0.715 5.243 4.527 0.002 0.000 0.321 285 F C -0.293 175.559 175.800 0.087 0.000 1.089 285 F CA -1.696 56.357 58.000 0.090 0.000 0.926 285 F CB 2.247 41.271 39.000 0.040 0.000 1.168 285 F HN 0.233 nan 8.300 nan 0.000 0.459 286 K N 2.029 122.598 120.400 0.282 0.000 2.542 286 K HA 0.503 4.824 4.320 0.002 0.000 0.259 286 K C -1.586 175.108 176.600 0.155 0.000 0.932 286 K CA -0.592 55.812 56.287 0.195 0.000 0.820 286 K CB 2.116 34.724 32.500 0.180 0.000 1.345 286 K HN 0.774 nan 8.250 nan 0.000 0.432 287 Q N 2.011 121.895 119.800 0.140 0.000 2.421 287 Q HA 0.590 4.931 4.340 0.002 0.000 0.280 287 Q C -1.409 174.726 176.000 0.224 0.000 1.085 287 Q CA -0.877 55.017 55.803 0.152 0.000 0.807 287 Q CB 2.478 31.251 28.738 0.057 0.000 1.405 287 Q HN 0.520 nan 8.270 nan 0.000 0.419 288 Q N 0.733 120.715 119.800 0.303 0.000 2.320 288 Q HA 0.223 4.564 4.340 0.002 0.000 0.272 288 Q C -1.827 174.354 176.000 0.301 0.000 1.023 288 Q CA -0.542 55.447 55.803 0.311 0.000 0.855 288 Q CB 2.714 31.628 28.738 0.293 0.000 1.367 288 Q HN 0.739 nan 8.270 nan 0.000 0.406 289 E N 1.937 122.260 120.200 0.205 0.000 2.338 289 E HA 0.344 4.695 4.350 0.002 0.000 0.272 289 E C -0.944 175.655 176.600 -0.003 0.000 1.029 289 E CA -0.491 55.830 56.400 -0.132 0.000 0.872 289 E CB 0.914 30.466 29.700 -0.246 0.000 1.015 289 E HN 0.381 nan 8.360 nan 0.000 0.417 290 V N 1.954 121.851 119.914 -0.027 0.000 2.495 290 V HA 0.446 4.567 4.120 0.002 0.000 0.298 290 V C -0.275 175.869 176.094 0.084 0.000 1.031 290 V CA -1.008 61.355 62.300 0.105 0.000 0.871 290 V CB 1.539 33.484 31.823 0.203 0.000 0.988 290 V HN 0.417 nan 8.190 nan 0.000 0.432 291 V N 6.741 126.724 119.914 0.115 0.000 2.408 291 V HA 0.332 4.453 4.120 0.002 0.000 0.267 291 V C 0.357 176.551 176.094 0.166 0.000 1.047 291 V CA -0.093 62.287 62.300 0.133 0.000 0.937 291 V CB 0.820 32.732 31.823 0.150 0.000 0.999 291 V HN 0.774 nan 8.190 nan 0.000 0.472 292 L N 6.180 127.466 121.223 0.104 0.000 2.379 292 L HA 0.663 5.004 4.340 0.002 0.000 0.269 292 L C -0.251 176.692 176.870 0.122 0.000 1.084 292 L CA -0.407 54.431 54.840 -0.003 0.000 0.802 292 L CB 1.301 43.200 42.059 -0.267 0.000 1.175 292 L HN 0.753 nan 8.230 nan 0.000 0.448 293 W N 1.423 122.652 121.300 -0.119 0.000 3.075 293 W HA 0.531 5.192 4.660 0.001 0.000 0.334 293 W C -1.534 174.957 176.519 -0.046 0.000 1.243 293 W CA -1.048 56.227 57.345 -0.117 0.000 1.170 293 W CB 1.583 30.857 29.460 -0.310 0.000 1.452 293 W HN 0.448 nan 8.180 nan 0.000 0.572 294 R N 2.853 123.478 120.500 0.208 0.000 2.229 294 R HA 0.300 4.641 4.340 0.002 0.000 0.332 294 R C -0.455 175.942 176.300 0.161 0.000 0.989 294 R CA -0.579 55.553 56.100 0.054 0.000 0.842 294 R CB 1.340 31.673 30.300 0.056 0.000 1.119 294 R HN 0.565 nan 8.270 nan 0.000 0.456 295 K N 2.759 123.098 120.400 -0.102 0.000 2.276 295 K HA 0.257 4.578 4.320 0.002 0.000 0.283 295 K C 0.149 176.757 176.600 0.012 0.000 1.044 295 K CA -0.247 56.026 56.287 -0.023 0.000 0.944 295 K CB 1.169 33.378 32.500 -0.485 0.000 1.012 295 K HN 0.747 nan 8.250 nan 0.000 0.472 296 G N 0.000 108.843 108.800 0.072 0.000 5.446 296 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 296 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 296 G CA 0.000 45.126 45.100 0.043 0.000 0.502 296 G HN 0.000 nan 8.290 nan 0.000 0.925