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 1yba_1_D DATA FIRST_RESID 5 DATA SEQUENCE SLEKDKIKFL LVEGVHQKAL ESLRAAGYTN IEFHKGALDD EQLKESIRDA DATA SEQUENCE HFIGLRSRTH LTEDVINAAE KLVAIGCFCI GTNQVDLDAA AKRGIPVFNA DATA SEQUENCE PFSNTRSVAE LVIGELLLLL RGVPEANAKA HRGVWNKLAA GSFEARGKKL DATA SEQUENCE GIIGYGHIGT QLGILAESLG XYVYFYDIEN KLPLGNATQV QHLSDLLNXS DATA SEQUENCE DVVSLHVPEN PSTKNXXGAK EISLXKPGSL LINASRGTVV DIPALCDALA DATA SEQUENCE SKHLAGAAID VFPTEPATNS DPFTSPLCEF DNVLLTPHIG GSTQEAQENI DATA SEQUENCE GLEVAGKLIK YSDNGSTLSA VNFPEVSLPL HGGRRLXHIH ENRPGVLTAL DATA SEQUENCE NKIFAEQGVN IAAQYLQTSA QXGYVVIDIE ADEDVAEKAL QAXKAIPGTI DATA SEQUENCE RARLLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.577 174.600 -0.039 0.000 1.055 5 S CA 0.000 58.155 58.200 -0.076 0.000 1.107 5 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 6 L N 2.483 123.692 121.223 -0.024 0.000 2.013 6 L HA -0.183 4.158 4.340 0.002 0.000 0.239 6 L C 2.816 179.687 176.870 0.002 0.000 1.100 6 L CA 2.442 57.278 54.840 -0.007 0.000 0.826 6 L CB -0.454 41.603 42.059 -0.003 0.000 0.921 6 L HN 0.515 nan 8.230 nan 0.000 0.445 7 E N -0.204 119.998 120.200 0.004 0.000 2.427 7 E HA -0.171 4.180 4.350 0.002 0.000 0.196 7 E C 1.962 178.575 176.600 0.022 0.000 1.028 7 E CA 0.885 57.296 56.400 0.018 0.000 0.864 7 E CB 0.077 29.793 29.700 0.026 0.000 0.813 7 E HN 0.494 nan 8.360 nan 0.000 0.514 8 K N 0.280 120.682 120.400 0.004 0.000 2.228 8 K HA -0.045 4.276 4.320 0.002 0.000 0.202 8 K C 1.504 178.157 176.600 0.087 0.000 1.051 8 K CA 0.904 57.207 56.287 0.027 0.000 0.960 8 K CB 0.184 32.592 32.500 -0.153 0.000 0.743 8 K HN 0.044 nan 8.250 nan 0.000 0.458 9 D N 1.199 121.628 120.400 0.048 0.000 2.265 9 D HA -0.146 4.495 4.640 0.002 0.000 0.208 9 D C 1.125 177.475 176.300 0.083 0.000 0.977 9 D CA 1.225 55.267 54.000 0.071 0.000 0.871 9 D CB 0.087 40.912 40.800 0.041 0.000 0.925 9 D HN 0.169 nan 8.370 nan 0.000 0.485 10 K N -0.024 120.406 120.400 0.050 0.000 2.486 10 K HA 0.122 4.443 4.320 0.002 0.000 0.194 10 K C 0.612 177.170 176.600 -0.070 0.000 1.033 10 K CA 0.181 56.485 56.287 0.028 0.000 1.004 10 K CB 0.474 32.989 32.500 0.026 0.000 0.798 10 K HN 0.139 nan 8.250 nan 0.000 0.495 11 I N 2.315 122.855 120.570 -0.051 0.000 2.281 11 I HA 0.053 4.224 4.170 0.002 0.000 0.293 11 I C -0.149 176.063 176.117 0.159 0.000 1.085 11 I CA -0.535 60.658 61.300 -0.178 0.000 1.257 11 I CB 0.611 38.656 38.000 0.075 0.000 1.430 11 I HN -0.044 nan 8.210 nan 0.000 0.489 12 K N 6.716 127.217 120.400 0.169 0.000 2.258 12 K HA 0.383 4.704 4.320 0.002 0.000 0.284 12 K C -1.164 175.522 176.600 0.142 0.000 1.051 12 K CA -0.309 56.122 56.287 0.239 0.000 0.923 12 K CB 0.631 33.261 32.500 0.216 0.000 1.046 12 K HN 0.221 nan 8.250 nan 0.000 0.474 13 F N 4.866 124.940 119.950 0.206 0.000 2.404 13 F HA 0.291 4.819 4.527 0.002 0.000 0.354 13 F C -0.227 175.664 175.800 0.152 0.000 1.122 13 F CA -0.945 57.172 58.000 0.195 0.000 1.080 13 F CB 1.126 40.191 39.000 0.108 0.000 1.131 13 F HN 0.347 nan 8.300 nan 0.000 0.471 14 L N 5.931 127.307 121.223 0.255 0.000 2.265 14 L HA 0.547 4.888 4.340 0.002 0.000 0.289 14 L C -1.242 175.736 176.870 0.180 0.000 1.033 14 L CA -0.298 54.659 54.840 0.195 0.000 0.814 14 L CB 0.440 42.579 42.059 0.133 0.000 1.203 14 L HN 0.460 nan 8.230 nan 0.000 0.423 15 L N 6.827 128.143 121.223 0.154 0.000 2.298 15 L HA 0.678 5.019 4.340 0.002 0.000 0.284 15 L C -0.294 176.560 176.870 -0.026 0.000 1.013 15 L CA -0.902 53.974 54.840 0.059 0.000 0.824 15 L CB 1.630 43.753 42.059 0.108 0.000 1.221 15 L HN 0.514 nan 8.230 nan 0.000 0.418 16 V N -0.670 119.208 119.914 -0.060 0.000 3.019 16 V HA 0.584 4.705 4.120 0.002 0.000 0.317 16 V C 0.217 176.231 176.094 -0.134 0.000 1.094 16 V CA -0.530 61.711 62.300 -0.098 0.000 1.000 16 V CB 1.664 33.447 31.823 -0.067 0.000 1.060 16 V HN 0.900 nan 8.190 nan 0.000 0.443 17 E N 1.143 121.254 120.200 -0.148 0.000 3.181 17 E HA -0.163 4.188 4.350 0.002 0.000 0.293 17 E C 0.882 177.423 176.600 -0.098 0.000 0.936 17 E CA 0.660 56.994 56.400 -0.110 0.000 0.975 17 E CB -1.607 28.053 29.700 -0.067 0.000 1.496 17 E HN 2.294 nan 8.360 nan 0.000 0.429 18 G N 0.084 108.779 108.800 -0.174 0.000 2.324 18 G HA2 -0.255 3.706 3.960 0.002 0.000 0.292 18 G HA3 -0.255 3.706 3.960 0.002 0.000 0.292 18 G C 0.426 175.382 174.900 0.095 0.000 1.079 18 G CA 0.280 45.359 45.100 -0.034 0.000 1.026 18 G HN 0.962 nan 8.290 nan 0.000 0.506 19 V N -2.022 117.942 119.914 0.083 0.000 3.139 19 V HA 0.547 4.668 4.120 0.002 0.000 0.307 19 V C 1.193 177.366 176.094 0.132 0.000 1.095 19 V CA -0.238 62.088 62.300 0.044 0.000 1.160 19 V CB 0.789 32.422 31.823 -0.317 0.000 1.003 19 V HN 0.635 nan 8.190 nan 0.000 0.489 20 H N 1.473 120.572 119.070 0.048 0.000 2.929 20 H HA 0.119 4.676 4.556 0.002 0.000 0.358 20 H C 1.043 176.344 175.328 -0.045 0.000 1.111 20 H CA 1.064 57.127 56.048 0.025 0.000 1.409 20 H CB 0.934 30.720 29.762 0.040 0.000 1.373 20 H HN 0.895 nan 8.280 nan 0.000 0.610 21 Q N 2.122 121.743 119.800 -0.299 0.000 2.437 21 Q HA -0.086 4.255 4.340 0.002 0.000 0.210 21 Q C 1.456 177.429 176.000 -0.046 0.000 0.972 21 Q CA 1.076 56.736 55.803 -0.238 0.000 0.903 21 Q CB 0.084 28.644 28.738 -0.298 0.000 0.967 21 Q HN 0.459 nan 8.270 nan 0.000 0.486 22 K N -0.940 119.574 120.400 0.190 0.000 2.217 22 K HA 0.089 4.410 4.320 0.002 0.000 0.202 22 K C 1.584 178.222 176.600 0.064 0.000 1.051 22 K CA 0.909 57.282 56.287 0.143 0.000 0.952 22 K CB -0.224 32.378 32.500 0.171 0.000 0.736 22 K HN 0.248 nan 8.250 nan 0.000 0.453 23 A N 0.011 122.880 122.820 0.081 0.000 1.930 23 A HA -0.100 4.221 4.320 0.002 0.000 0.217 23 A C 1.789 179.349 177.584 -0.041 0.000 1.175 23 A CA 1.274 53.355 52.037 0.073 0.000 0.627 23 A CB -0.411 18.653 19.000 0.105 0.000 0.815 23 A HN 0.192 nan 8.150 nan 0.000 0.443 24 L N -0.557 120.604 121.223 -0.104 0.000 2.131 24 L HA -0.035 4.306 4.340 0.002 0.000 0.206 24 L C 2.249 179.045 176.870 -0.124 0.000 1.087 24 L CA 1.658 56.406 54.840 -0.155 0.000 0.767 24 L CB -0.679 41.237 42.059 -0.239 0.000 0.917 24 L HN 0.382 nan 8.230 nan 0.000 0.441 25 E N -0.616 119.528 120.200 -0.093 0.000 2.110 25 E HA -0.182 4.169 4.350 0.002 0.000 0.193 25 E C 2.267 178.830 176.600 -0.061 0.000 0.988 25 E CA 1.397 57.755 56.400 -0.070 0.000 0.804 25 E CB -0.008 29.665 29.700 -0.045 0.000 0.745 25 E HN 0.371 nan 8.360 nan 0.000 0.458 26 S N 0.453 116.120 115.700 -0.054 0.000 2.368 26 S HA -0.088 4.383 4.470 0.002 0.000 0.224 26 S C 1.932 176.489 174.600 -0.073 0.000 1.029 26 S CA 0.660 58.830 58.200 -0.051 0.000 0.988 26 S CB -0.108 63.071 63.200 -0.036 0.000 0.838 26 S HN 0.178 nan 8.310 nan 0.000 0.462 27 L N 1.015 122.164 121.223 -0.122 0.000 1.994 27 L HA -0.100 4.241 4.340 0.002 0.000 0.208 27 L C 2.726 179.540 176.870 -0.092 0.000 1.071 27 L CA 1.328 56.061 54.840 -0.178 0.000 0.745 27 L CB -0.451 41.382 42.059 -0.376 0.000 0.892 27 L HN 0.211 nan 8.230 nan 0.000 0.431 28 R N -0.058 120.383 120.500 -0.098 0.000 2.103 28 R HA -0.184 4.157 4.340 0.002 0.000 0.242 28 R C 2.302 178.560 176.300 -0.071 0.000 1.142 28 R CA 1.452 57.507 56.100 -0.076 0.000 0.960 28 R CB -0.576 29.678 30.300 -0.077 0.000 0.858 28 R HN 0.378 nan 8.270 nan 0.000 0.439 29 A N 0.829 123.611 122.820 -0.064 0.000 2.067 29 A HA 0.021 4.342 4.320 0.002 0.000 0.219 29 A C 2.006 179.553 177.584 -0.062 0.000 1.158 29 A CA 1.401 53.403 52.037 -0.058 0.000 0.661 29 A CB -0.205 18.766 19.000 -0.048 0.000 0.801 29 A HN 0.374 nan 8.150 nan 0.000 0.452 30 A N -1.775 121.015 122.820 -0.051 0.000 2.337 30 A HA 0.448 4.769 4.320 0.002 0.000 0.227 30 A C 1.637 179.082 177.584 -0.233 0.000 1.259 30 A CA 0.985 52.988 52.037 -0.056 0.000 0.870 30 A CB -0.882 18.174 19.000 0.094 0.000 0.927 30 A HN 1.758 nan 8.150 nan 0.000 0.497 31 G N -1.908 106.765 108.800 -0.212 0.000 2.159 31 G HA2 -0.296 3.665 3.960 0.002 0.000 0.256 31 G HA3 -0.296 3.665 3.960 0.002 0.000 0.256 31 G C -0.161 174.534 174.900 -0.341 0.000 0.977 31 G CA 0.406 45.335 45.100 -0.285 0.000 0.652 31 G HN 0.453 nan 8.290 nan 0.000 0.531 32 Y N 0.711 120.951 120.300 -0.099 0.000 2.454 32 Y HA 0.597 5.148 4.550 0.001 0.000 0.345 32 Y C 1.501 177.322 175.900 -0.133 0.000 0.970 32 Y CA 0.313 58.348 58.100 -0.109 0.000 1.204 32 Y CB 1.787 40.069 38.460 -0.296 0.000 1.122 32 Y HN 0.039 nan 8.280 nan 0.000 0.514 33 T N 0.827 115.441 114.554 0.099 0.000 2.959 33 T HA 0.015 4.366 4.350 0.002 0.000 0.254 33 T C 0.470 175.219 174.700 0.082 0.000 1.003 33 T CA -0.220 61.905 62.100 0.042 0.000 0.950 33 T CB -0.050 68.823 68.868 0.009 0.000 1.090 33 T HN 0.555 nan 8.240 nan 0.000 0.503 34 N N 2.115 120.912 118.700 0.162 0.000 2.508 34 N HA 0.285 5.026 4.740 0.002 0.000 0.253 34 N C -1.088 174.565 175.510 0.238 0.000 1.145 34 N CA 0.020 53.178 53.050 0.179 0.000 0.973 34 N CB 0.076 38.682 38.487 0.198 0.000 1.305 34 N HN 0.312 nan 8.380 nan 0.000 0.506 35 I N 1.974 122.640 120.570 0.160 0.000 2.447 35 I HA 0.167 4.338 4.170 0.002 0.000 0.287 35 I C -0.289 175.909 176.117 0.135 0.000 1.023 35 I CA -0.752 60.651 61.300 0.172 0.000 1.083 35 I CB 1.956 40.007 38.000 0.084 0.000 1.245 35 I HN 0.435 nan 8.210 nan 0.000 0.434 36 E N 6.444 126.737 120.200 0.155 0.000 2.115 36 E HA 0.298 4.649 4.350 0.002 0.000 0.282 36 E C -1.641 175.001 176.600 0.069 0.000 0.987 36 E CA -0.545 55.907 56.400 0.086 0.000 0.797 36 E CB 1.041 30.816 29.700 0.125 0.000 1.086 36 E HN 0.425 nan 8.360 nan 0.000 0.397 37 F N 5.463 125.275 119.950 -0.230 0.000 2.458 37 F HA 0.386 4.914 4.527 0.002 0.000 0.336 37 F C -0.960 174.549 175.800 -0.484 0.000 1.114 37 F CA -0.523 57.337 58.000 -0.234 0.000 0.987 37 F CB 0.955 39.859 39.000 -0.161 0.000 1.130 37 F HN 0.485 nan 8.300 nan 0.000 0.458 38 H N 5.352 123.893 119.070 -0.881 0.000 2.679 38 H HA 0.278 4.835 4.556 0.002 0.000 0.360 38 H C 0.100 174.849 175.328 -0.965 0.000 1.105 38 H CA -0.691 54.930 56.048 -0.713 0.000 1.196 38 H CB 2.406 31.967 29.762 -0.335 0.000 1.636 38 H HN 0.670 nan 8.280 nan 0.000 0.531 39 K N 1.508 121.594 120.400 -0.524 0.000 2.167 39 K HA 0.068 4.388 4.320 0.002 0.000 0.203 39 K C 1.332 177.829 176.600 -0.171 0.000 1.052 39 K CA 0.805 56.905 56.287 -0.312 0.000 0.956 39 K CB 0.435 32.871 32.500 -0.107 0.000 0.735 39 K HN 0.528 nan 8.250 nan 0.000 0.451 40 G N 0.271 108.995 108.800 -0.127 0.000 2.795 40 G HA2 0.611 4.572 3.960 0.002 0.000 0.267 40 G HA3 0.611 4.572 3.960 0.002 0.000 0.267 40 G C -1.163 173.671 174.900 -0.111 0.000 1.362 40 G CA -0.558 44.486 45.100 -0.095 0.000 1.048 40 G HN 0.209 nan 8.290 nan 0.000 0.547 41 A N -1.303 121.455 122.820 -0.103 0.000 2.269 41 A HA 0.729 5.050 4.320 0.002 0.000 0.319 41 A C -1.006 176.495 177.584 -0.139 0.000 1.110 41 A CA -0.352 51.615 52.037 -0.117 0.000 0.847 41 A CB 1.017 19.957 19.000 -0.100 0.000 1.161 41 A HN 0.420 nan 8.150 nan 0.000 0.497 42 L N 1.731 122.861 121.223 -0.154 0.000 2.325 42 L HA 0.353 4.694 4.340 0.002 0.000 0.278 42 L C 0.342 177.149 176.870 -0.106 0.000 1.023 42 L CA -0.390 54.348 54.840 -0.171 0.000 0.811 42 L CB 1.387 43.312 42.059 -0.222 0.000 1.249 42 L HN 0.899 nan 8.230 nan 0.000 0.431 43 D N 0.725 121.073 120.400 -0.087 0.000 2.393 43 D HA 0.011 4.652 4.640 0.002 0.000 0.246 43 D C 0.364 176.635 176.300 -0.049 0.000 1.275 43 D CA -0.168 53.800 54.000 -0.054 0.000 0.979 43 D CB 0.667 41.441 40.800 -0.042 0.000 1.101 43 D HN 0.440 nan 8.370 nan 0.000 0.505 44 D N -0.543 119.839 120.400 -0.031 0.000 2.095 44 D HA -0.211 4.430 4.640 0.002 0.000 0.192 44 D C 1.888 178.171 176.300 -0.029 0.000 0.990 44 D CA 2.365 56.350 54.000 -0.025 0.000 0.836 44 D CB -0.485 40.306 40.800 -0.014 0.000 0.979 44 D HN 0.827 nan 8.370 nan 0.000 0.447 45 E N 0.771 120.955 120.200 -0.026 0.000 2.085 45 E HA -0.292 4.059 4.350 0.002 0.000 0.194 45 E C 2.100 178.680 176.600 -0.032 0.000 0.994 45 E CA 1.230 57.615 56.400 -0.024 0.000 0.801 45 E CB -0.389 29.300 29.700 -0.019 0.000 0.743 45 E HN 0.300 nan 8.360 nan 0.000 0.453 46 Q N 0.211 119.985 119.800 -0.044 0.000 2.112 46 Q HA -0.210 4.131 4.340 0.002 0.000 0.206 46 Q C 2.278 178.231 176.000 -0.079 0.000 0.987 46 Q CA 1.661 57.425 55.803 -0.065 0.000 0.858 46 Q CB -0.085 28.600 28.738 -0.088 0.000 0.905 46 Q HN 0.418 nan 8.270 nan 0.000 0.420 47 L N 0.973 122.152 121.223 -0.074 0.000 1.988 47 L HA -0.175 4.166 4.340 0.002 0.000 0.207 47 L C 1.995 178.840 176.870 -0.042 0.000 1.071 47 L CA 1.850 56.649 54.840 -0.068 0.000 0.744 47 L CB -0.457 41.568 42.059 -0.057 0.000 0.893 47 L HN 0.010 nan 8.230 nan 0.000 0.433 48 K N -0.210 120.171 120.400 -0.032 0.000 2.113 48 K HA -0.271 4.050 4.320 0.002 0.000 0.208 48 K C 2.065 178.653 176.600 -0.020 0.000 1.047 48 K CA 1.764 58.037 56.287 -0.024 0.000 0.928 48 K CB -0.337 32.151 32.500 -0.021 0.000 0.716 48 K HN 0.423 nan 8.250 nan 0.000 0.446 49 E N 1.022 121.210 120.200 -0.019 0.000 2.077 49 E HA -0.102 4.249 4.350 0.002 0.000 0.193 49 E C 1.821 178.422 176.600 0.002 0.000 0.989 49 E CA 1.704 58.099 56.400 -0.009 0.000 0.800 49 E CB 0.043 29.737 29.700 -0.009 0.000 0.746 49 E HN 0.168 nan 8.360 nan 0.000 0.452 50 S N -0.113 115.588 115.700 0.001 0.000 2.395 50 S HA 0.025 4.495 4.470 0.002 0.000 0.225 50 S C 2.015 176.631 174.600 0.027 0.000 1.027 50 S CA 0.703 58.920 58.200 0.029 0.000 0.965 50 S CB -0.143 63.077 63.200 0.033 0.000 0.812 50 S HN 0.311 nan 8.310 nan 0.000 0.482 51 I N 2.914 123.485 120.570 0.003 0.000 2.439 51 I HA -0.194 3.977 4.170 0.002 0.000 0.251 51 I C 2.592 178.693 176.117 -0.027 0.000 1.139 51 I CA 0.760 62.055 61.300 -0.009 0.000 1.438 51 I CB -0.156 37.833 38.000 -0.019 0.000 1.085 51 I HN 0.299 nan 8.210 nan 0.000 0.427 52 R N 1.252 121.738 120.500 -0.024 0.000 2.165 52 R HA -0.258 4.083 4.340 0.002 0.000 0.254 52 R C 1.052 177.320 176.300 -0.052 0.000 1.153 52 R CA 2.225 58.304 56.100 -0.035 0.000 0.971 52 R CB -0.993 29.294 30.300 -0.021 0.000 0.878 52 R HN 0.485 nan 8.270 nan 0.000 0.449 53 D N 0.035 120.416 120.400 -0.033 0.000 2.440 53 D HA 0.224 4.865 4.640 0.002 0.000 0.216 53 D C -0.199 176.083 176.300 -0.028 0.000 1.150 53 D CA -0.094 53.885 54.000 -0.036 0.000 0.832 53 D CB 0.385 41.194 40.800 0.017 0.000 0.992 53 D HN 0.398 nan 8.370 nan 0.000 0.502 54 A N 0.415 123.208 122.820 -0.044 0.000 2.363 54 A HA 0.260 4.580 4.320 0.002 0.000 0.270 54 A C 0.671 178.159 177.584 -0.160 0.000 1.121 54 A CA -0.409 51.619 52.037 -0.016 0.000 0.800 54 A CB 0.318 19.321 19.000 0.005 0.000 1.052 54 A HN 0.263 nan 8.150 nan 0.000 0.493 55 H N 1.114 120.059 119.070 -0.209 0.000 2.465 55 H HA 0.139 4.696 4.556 0.002 0.000 0.289 55 H C -0.640 174.145 175.328 -0.905 0.000 1.022 55 H CA 1.168 56.943 56.048 -0.456 0.000 1.340 55 H CB 0.302 29.858 29.762 -0.343 0.000 1.437 55 H HN 0.634 nan 8.280 nan 0.000 0.539 56 F N -0.049 119.724 119.950 -0.294 0.000 2.588 56 F HA 0.435 4.963 4.527 0.002 0.000 0.310 56 F C -0.403 175.337 175.800 -0.100 0.000 1.082 56 F CA -0.870 56.971 58.000 -0.266 0.000 0.929 56 F CB 2.490 41.159 39.000 -0.552 0.000 1.254 56 F HN -0.220 nan 8.300 nan 0.000 0.455 57 I N 1.190 121.873 120.570 0.188 0.000 2.498 57 I HA 0.760 4.931 4.170 0.002 0.000 0.290 57 I C -0.635 175.644 176.117 0.270 0.000 1.032 57 I CA -0.384 61.026 61.300 0.183 0.000 1.073 57 I CB 1.634 39.689 38.000 0.091 0.000 1.251 57 I HN 0.689 nan 8.210 nan 0.000 0.426 58 G N 7.977 116.934 108.800 0.262 0.000 2.422 58 G HA2 0.628 4.589 3.960 0.002 0.000 0.317 58 G HA3 0.628 4.589 3.960 0.002 0.000 0.317 58 G C -1.078 173.903 174.900 0.134 0.000 1.210 58 G CA -0.521 44.769 45.100 0.316 0.000 0.930 58 G HN 0.711 nan 8.290 nan 0.000 0.468 59 L N -0.151 121.215 121.223 0.238 0.000 2.251 59 L HA 0.886 5.227 4.340 0.002 0.000 0.244 59 L C -0.020 176.941 176.870 0.152 0.000 1.095 59 L CA -1.575 53.331 54.840 0.109 0.000 0.910 59 L CB 1.579 43.676 42.059 0.063 0.000 1.516 59 L HN 0.468 nan 8.230 nan 0.000 0.429 60 R N -0.765 119.772 120.500 0.061 0.000 3.361 60 R HA 0.433 4.774 4.340 0.002 0.000 0.188 60 R C 1.239 177.536 176.300 -0.004 0.000 1.441 60 R CA 0.014 56.149 56.100 0.059 0.000 0.810 60 R CB 0.484 30.810 30.300 0.044 0.000 1.658 60 R HN 0.809 nan 8.270 nan 0.000 0.483 61 S N 0.453 116.135 115.700 -0.031 0.000 2.461 61 S HA 0.020 4.491 4.470 0.002 0.000 0.228 61 S C 1.571 176.083 174.600 -0.147 0.000 1.005 61 S CA 0.443 58.607 58.200 -0.061 0.000 0.942 61 S CB 0.027 63.199 63.200 -0.048 0.000 0.776 61 S HN 0.273 nan 8.310 nan 0.000 0.514 62 R N 1.383 121.781 120.500 -0.171 0.000 2.140 62 R HA 0.212 4.553 4.340 0.002 0.000 0.213 62 R C 0.315 176.348 176.300 -0.446 0.000 1.059 62 R CA 0.496 56.437 56.100 -0.266 0.000 1.000 62 R CB -1.237 28.976 30.300 -0.146 0.000 0.910 62 R HN 0.318 nan 8.270 nan 0.000 0.455 63 T N 2.737 117.116 114.554 -0.292 0.000 2.814 63 T HA 0.095 4.446 4.350 0.002 0.000 0.297 63 T C -0.161 174.378 174.700 -0.268 0.000 0.956 63 T CA 0.078 62.039 62.100 -0.232 0.000 1.123 63 T CB 0.452 69.255 68.868 -0.109 0.000 0.902 63 T HN 0.085 nan 8.240 nan 0.000 0.528 64 H N 4.198 123.259 119.070 -0.015 0.000 2.661 64 H HA 0.258 4.815 4.556 0.002 0.000 0.290 64 H C -0.076 175.242 175.328 -0.017 0.000 1.082 64 H CA -0.599 55.440 56.048 -0.014 0.000 1.234 64 H CB 0.445 30.198 29.762 -0.016 0.000 1.387 64 H HN 0.436 nan 8.280 nan 0.000 0.476 65 L N 4.517 125.792 121.223 0.087 0.000 2.375 65 L HA 0.083 4.424 4.340 0.002 0.000 0.276 65 L C 1.148 178.038 176.870 0.033 0.000 1.162 65 L CA -0.412 54.452 54.840 0.040 0.000 0.991 65 L CB -0.247 41.821 42.059 0.016 0.000 1.315 65 L HN 0.520 nan 8.230 nan 0.000 0.431 66 T N -2.990 111.581 114.554 0.029 0.000 2.788 66 T HA 0.060 4.411 4.350 0.002 0.000 0.280 66 T C 1.054 175.750 174.700 -0.007 0.000 0.984 66 T CA -0.631 61.474 62.100 0.007 0.000 0.972 66 T CB 1.568 70.436 68.868 -0.001 0.000 1.039 66 T HN 0.524 nan 8.240 nan 0.000 0.530 67 E N -0.014 120.178 120.200 -0.014 0.000 2.160 67 E HA -0.209 4.142 4.350 0.002 0.000 0.195 67 E C 1.188 177.777 176.600 -0.019 0.000 0.991 67 E CA 1.423 57.811 56.400 -0.019 0.000 0.810 67 E CB -0.133 29.554 29.700 -0.021 0.000 0.742 67 E HN 0.649 nan 8.360 nan 0.000 0.466 68 D N -0.484 119.906 120.400 -0.016 0.000 2.123 68 D HA -0.100 4.541 4.640 0.002 0.000 0.200 68 D C 2.000 178.290 176.300 -0.017 0.000 0.976 68 D CA 0.735 54.725 54.000 -0.016 0.000 0.831 68 D CB 0.035 40.826 40.800 -0.015 0.000 0.974 68 D HN 0.041 nan 8.370 nan 0.000 0.469 69 V N 0.826 120.732 119.914 -0.013 0.000 2.358 69 V HA -0.187 3.934 4.120 0.002 0.000 0.246 69 V C 2.449 178.529 176.094 -0.023 0.000 1.047 69 V CA 1.046 63.337 62.300 -0.015 0.000 1.035 69 V CB -0.310 31.509 31.823 -0.006 0.000 0.658 69 V HN 0.203 nan 8.190 nan 0.000 0.452 70 I N 0.612 121.168 120.570 -0.024 0.000 2.179 70 I HA -0.217 3.954 4.170 0.002 0.000 0.242 70 I C 2.064 178.157 176.117 -0.041 0.000 1.088 70 I CA 1.454 62.733 61.300 -0.035 0.000 1.357 70 I CB -0.439 37.541 38.000 -0.034 0.000 1.051 70 I HN 0.333 nan 8.210 nan 0.000 0.409 71 N N 0.835 119.514 118.700 -0.034 0.000 2.609 71 N HA -0.030 4.711 4.740 0.002 0.000 0.190 71 N C 1.227 176.715 175.510 -0.035 0.000 1.157 71 N CA 0.930 53.959 53.050 -0.035 0.000 0.918 71 N CB 0.054 38.524 38.487 -0.028 0.000 0.978 71 N HN 0.355 nan 8.380 nan 0.000 0.448 72 A N -0.490 122.309 122.820 -0.036 0.000 2.343 72 A HA 0.430 4.751 4.320 0.002 0.000 0.223 72 A C 1.475 179.031 177.584 -0.045 0.000 1.214 72 A CA 0.135 52.151 52.037 -0.035 0.000 0.900 72 A CB 0.201 19.184 19.000 -0.028 0.000 0.942 72 A HN 0.139 nan 8.150 nan 0.000 0.507 73 A N 0.192 122.979 122.820 -0.056 0.000 2.543 73 A HA 0.359 4.680 4.320 0.002 0.000 0.258 73 A C 0.948 178.470 177.584 -0.103 0.000 1.391 73 A CA 0.580 52.572 52.037 -0.074 0.000 1.066 73 A CB -0.836 18.117 19.000 -0.078 0.000 0.972 73 A HN 0.587 nan 8.150 nan 0.000 0.560 74 E N 0.293 120.440 120.200 -0.089 0.000 2.917 74 E HA -0.348 4.003 4.350 0.002 0.000 0.214 74 E C 0.961 177.468 176.600 -0.155 0.000 0.927 74 E CA 2.663 59.003 56.400 -0.100 0.000 1.634 74 E CB -0.337 29.314 29.700 -0.082 0.000 1.587 74 E HN 0.707 nan 8.360 nan 0.000 0.442 75 K N 0.242 120.505 120.400 -0.229 0.000 2.476 75 K HA 0.100 4.421 4.320 0.002 0.000 0.196 75 K C -0.123 176.190 176.600 -0.478 0.000 1.025 75 K CA -0.275 55.760 56.287 -0.420 0.000 1.138 75 K CB 0.133 32.240 32.500 -0.654 0.000 0.860 75 K HN 0.063 nan 8.250 nan 0.000 0.515 76 L N 1.002 122.040 121.223 -0.309 0.000 2.367 76 L HA 0.009 4.350 4.340 0.002 0.000 0.275 76 L C 0.739 177.425 176.870 -0.308 0.000 1.129 76 L CA 0.433 55.088 54.840 -0.309 0.000 0.839 76 L CB 1.298 43.236 42.059 -0.202 0.000 1.133 76 L HN -0.172 nan 8.230 nan 0.000 0.453 77 V N 4.080 123.722 119.914 -0.452 0.000 3.090 77 V HA 0.576 4.697 4.120 0.002 0.000 0.237 77 V C 0.513 176.447 176.094 -0.268 0.000 1.209 77 V CA 0.640 62.718 62.300 -0.370 0.000 1.209 77 V CB 0.121 31.645 31.823 -0.497 0.000 0.971 77 V HN 0.865 nan 8.190 nan 0.000 0.477 78 A N -0.258 122.335 122.820 -0.378 0.000 2.587 78 A HA 0.828 5.148 4.320 0.002 0.000 0.293 78 A C -1.532 176.085 177.584 0.054 0.000 1.087 78 A CA -0.427 51.554 52.037 -0.093 0.000 0.692 78 A CB 1.604 20.713 19.000 0.183 0.000 1.291 78 A HN 0.158 nan 8.150 nan 0.000 0.407 79 I N 1.105 121.688 120.570 0.022 0.000 2.406 79 I HA 0.527 4.698 4.170 0.002 0.000 0.290 79 I C 0.547 176.758 176.117 0.156 0.000 0.999 79 I CA -0.497 60.851 61.300 0.080 0.000 1.124 79 I CB 2.222 40.214 38.000 -0.013 0.000 1.289 79 I HN 0.750 nan 8.210 nan 0.000 0.441 80 G N 5.286 114.234 108.800 0.246 0.000 2.468 80 G HA2 0.404 4.365 3.960 0.002 0.000 0.315 80 G HA3 0.404 4.365 3.960 0.002 0.000 0.315 80 G C -0.701 174.334 174.900 0.225 0.000 1.203 80 G CA -0.233 44.987 45.100 0.201 0.000 0.962 80 G HN 0.655 nan 8.290 nan 0.000 0.476 81 C N 3.110 122.456 119.300 0.077 0.000 2.322 81 C HA 0.231 4.692 4.460 0.002 0.000 0.343 81 C C 0.231 175.231 174.990 0.016 0.000 1.190 81 C CA -0.665 58.412 59.018 0.099 0.000 1.704 81 C CB -1.451 26.306 27.740 0.029 0.000 2.293 81 C HN 0.643 nan 8.230 nan 0.000 0.523 82 F N 3.552 123.523 119.950 0.036 0.000 2.666 82 F HA 0.359 4.886 4.527 0.001 0.000 0.362 82 F C 1.293 177.102 175.800 0.016 0.000 1.190 82 F CA -0.111 57.909 58.000 0.034 0.000 1.328 82 F CB -0.469 38.563 39.000 0.053 0.000 1.682 82 F HN 0.850 nan 8.300 nan 0.000 0.623 83 C N -1.363 117.976 119.300 0.064 0.000 3.132 83 C HA 0.334 4.795 4.460 0.002 0.000 0.336 83 C C 0.881 175.855 174.990 -0.027 0.000 1.387 83 C CA -1.427 57.607 59.018 0.026 0.000 1.202 83 C CB 0.403 28.165 27.740 0.036 0.000 1.451 83 C HN 0.441 nan 8.230 nan 0.000 0.433 84 I N 1.807 122.352 120.570 -0.042 0.000 2.731 84 I HA 0.352 4.523 4.170 0.002 0.000 0.260 84 I C 1.364 177.446 176.117 -0.058 0.000 1.138 84 I CA 1.312 62.568 61.300 -0.073 0.000 1.461 84 I CB -0.281 37.664 38.000 -0.091 0.000 1.128 84 I HN 1.044 nan 8.210 nan 0.000 0.438 85 G N 0.018 108.795 108.800 -0.038 0.000 2.483 85 G HA2 0.286 4.247 3.960 0.002 0.000 0.248 85 G HA3 0.286 4.247 3.960 0.002 0.000 0.248 85 G C 0.493 175.383 174.900 -0.017 0.000 1.248 85 G CA 0.438 45.522 45.100 -0.026 0.000 0.838 85 G HN 0.404 nan 8.290 nan 0.000 0.566 86 T N -1.620 112.927 114.554 -0.013 0.000 3.087 86 T HA 0.068 4.419 4.350 0.002 0.000 0.283 86 T C 1.165 175.869 174.700 0.005 0.000 0.956 86 T CA -0.364 61.730 62.100 -0.010 0.000 0.894 86 T CB 0.132 68.982 68.868 -0.030 0.000 1.160 86 T HN 0.319 nan 8.240 nan 0.000 0.532 87 N N 2.740 121.451 118.700 0.018 0.000 2.459 87 N HA -0.075 4.666 4.740 0.002 0.000 0.181 87 N C 1.984 177.539 175.510 0.075 0.000 1.046 87 N CA 0.841 53.910 53.050 0.032 0.000 0.904 87 N CB -0.237 38.269 38.487 0.031 0.000 0.964 87 N HN 0.640 nan 8.380 nan 0.000 0.444 88 Q N 0.269 120.134 119.800 0.107 0.000 2.369 88 Q HA 0.014 4.355 4.340 0.002 0.000 0.206 88 Q C -0.008 176.075 176.000 0.138 0.000 0.963 88 Q CA 0.579 56.513 55.803 0.218 0.000 0.894 88 Q CB -0.212 28.574 28.738 0.079 0.000 0.965 88 Q HN 0.097 nan 8.270 nan 0.000 0.475 89 V N 2.868 122.818 119.914 0.059 0.000 2.427 89 V HA 0.151 4.272 4.120 0.002 0.000 0.286 89 V C -0.306 175.793 176.094 0.008 0.000 1.034 89 V CA -0.898 61.418 62.300 0.026 0.000 0.893 89 V CB 1.623 33.446 31.823 0.000 0.000 0.982 89 V HN 0.102 nan 8.190 nan 0.000 0.452 90 D N 3.940 124.340 120.400 -0.000 0.000 2.359 90 D HA 0.163 4.804 4.640 0.002 0.000 0.250 90 D C 1.017 177.302 176.300 -0.025 0.000 1.264 90 D CA 0.101 54.093 54.000 -0.013 0.000 0.911 90 D CB 0.969 41.759 40.800 -0.016 0.000 1.056 90 D HN 0.483 nan 8.370 nan 0.000 0.499 91 L N 2.546 123.751 121.223 -0.029 0.000 2.275 91 L HA -0.116 4.225 4.340 0.002 0.000 0.215 91 L C 1.269 178.117 176.870 -0.037 0.000 1.119 91 L CA 0.702 55.518 54.840 -0.040 0.000 0.790 91 L CB 0.006 42.040 42.059 -0.042 0.000 0.919 91 L HN 0.287 nan 8.230 nan 0.000 0.443 92 D N 0.034 120.414 120.400 -0.033 0.000 2.259 92 D HA 0.001 4.642 4.640 0.002 0.000 0.216 92 D C 2.309 178.590 176.300 -0.032 0.000 0.961 92 D CA 1.122 55.102 54.000 -0.034 0.000 0.878 92 D CB -0.046 40.734 40.800 -0.033 0.000 1.009 92 D HN 0.157 nan 8.370 nan 0.000 0.490 93 A N 1.548 124.351 122.820 -0.030 0.000 1.927 93 A HA -0.191 4.130 4.320 0.002 0.000 0.220 93 A C 2.291 179.855 177.584 -0.032 0.000 1.185 93 A CA 2.675 54.694 52.037 -0.029 0.000 0.639 93 A CB -0.853 18.130 19.000 -0.027 0.000 0.820 93 A HN 0.250 nan 8.150 nan 0.000 0.451 94 A N -0.316 122.482 122.820 -0.036 0.000 1.845 94 A HA 0.144 4.465 4.320 0.002 0.000 0.215 94 A C 2.596 180.175 177.584 -0.010 0.000 1.195 94 A CA 2.516 54.528 52.037 -0.042 0.000 0.616 94 A CB -1.321 17.640 19.000 -0.064 0.000 0.832 94 A HN 1.218 nan 8.150 nan 0.000 0.443 95 A N -0.127 122.695 122.820 0.003 0.000 1.873 95 A HA -0.221 4.100 4.320 0.002 0.000 0.218 95 A C 2.100 179.670 177.584 -0.022 0.000 1.193 95 A CA 1.979 54.031 52.037 0.024 0.000 0.629 95 A CB -0.580 18.396 19.000 -0.039 0.000 0.826 95 A HN 0.536 nan 8.150 nan 0.000 0.447 96 K N -0.879 119.499 120.400 -0.038 0.000 2.211 96 K HA -0.104 4.217 4.320 0.002 0.000 0.204 96 K C 1.885 178.468 176.600 -0.028 0.000 1.047 96 K CA 1.188 57.450 56.287 -0.041 0.000 0.935 96 K CB -0.142 32.336 32.500 -0.037 0.000 0.728 96 K HN 0.351 nan 8.250 nan 0.000 0.452 97 R N -0.213 120.275 120.500 -0.019 0.000 2.317 97 R HA 0.007 4.348 4.340 0.002 0.000 0.208 97 R C 0.426 176.729 176.300 0.005 0.000 0.914 97 R CA 0.475 56.565 56.100 -0.018 0.000 1.060 97 R CB 0.483 30.764 30.300 -0.033 0.000 1.015 97 R HN 0.379 nan 8.270 nan 0.000 0.498 98 G N 1.683 110.514 108.800 0.051 0.000 2.204 98 G HA2 -0.226 3.735 3.960 0.002 0.000 0.244 98 G HA3 -0.226 3.735 3.960 0.002 0.000 0.244 98 G C -0.071 174.931 174.900 0.169 0.000 1.062 98 G CA -0.290 44.903 45.100 0.155 0.000 0.798 98 G HN 0.243 nan 8.290 nan 0.000 0.496 99 I N 1.236 121.851 120.570 0.075 0.000 2.390 99 I HA 0.293 4.464 4.170 0.002 0.000 0.283 99 I C -2.210 173.674 176.117 -0.389 0.000 1.016 99 I CA -2.512 58.680 61.300 -0.181 0.000 1.151 99 I CB 2.141 40.057 38.000 -0.140 0.000 1.293 99 I HN -0.122 nan 8.210 nan 0.000 0.458 100 P HA 0.151 nan 4.420 nan 0.000 0.275 100 P C -0.604 176.217 177.300 -0.798 0.000 1.228 100 P CA -0.202 62.179 63.100 -1.198 0.000 0.786 100 P CB 1.164 31.725 31.700 -1.898 0.000 0.927 101 V N 4.038 123.535 119.914 -0.696 0.000 2.409 101 V HA 0.391 4.512 4.120 0.002 0.000 0.291 101 V C -0.224 175.519 176.094 -0.585 0.000 1.020 101 V CA -0.262 61.765 62.300 -0.455 0.000 0.848 101 V CB 0.430 32.113 31.823 -0.233 0.000 0.990 101 V HN 0.343 nan 8.190 nan 0.000 0.430 102 F N 4.562 124.418 119.950 -0.156 0.000 2.470 102 F HA 0.678 5.206 4.527 0.002 0.000 0.329 102 F C 0.505 176.216 175.800 -0.148 0.000 1.072 102 F CA -0.505 57.403 58.000 -0.153 0.000 0.989 102 F CB 1.848 40.747 39.000 -0.169 0.000 1.193 102 F HN 0.663 nan 8.300 nan 0.000 0.481 103 N N 0.727 119.459 118.700 0.053 0.000 3.278 103 N HA 0.741 5.482 4.740 0.002 0.000 0.307 103 N C -1.969 173.492 175.510 -0.081 0.000 1.551 103 N CA -0.984 52.037 53.050 -0.048 0.000 0.794 103 N CB 1.507 39.961 38.487 -0.055 0.000 1.770 103 N HN 0.578 nan 8.380 nan 0.000 0.612 104 A N 0.074 122.831 122.820 -0.105 0.000 2.360 104 A HA 0.605 4.926 4.320 0.002 0.000 0.309 104 A C -2.189 175.315 177.584 -0.132 0.000 1.311 104 A CA -1.245 50.731 52.037 -0.101 0.000 0.805 104 A CB 1.175 20.116 19.000 -0.098 0.000 1.144 104 A HN 0.606 nan 8.150 nan 0.000 0.486 105 P HA 0.138 nan 4.420 nan 0.000 0.226 105 P C -0.189 176.608 177.300 -0.838 0.000 1.161 105 P CA 0.826 63.615 63.100 -0.519 0.000 0.804 105 P CB 0.103 31.431 31.700 -0.621 0.000 0.829 106 F N -1.979 117.925 119.950 -0.077 0.000 2.520 106 F HA 0.308 4.836 4.527 0.002 0.000 0.371 106 F C 0.623 176.359 175.800 -0.106 0.000 1.540 106 F CA -0.344 57.590 58.000 -0.109 0.000 1.091 106 F CB -0.563 38.293 39.000 -0.240 0.000 1.488 106 F HN -0.382 nan 8.300 nan 0.000 0.538 107 S N 1.321 117.060 115.700 0.064 0.000 2.685 107 S HA 0.058 4.529 4.470 0.002 0.000 0.240 107 S C 0.805 175.416 174.600 0.018 0.000 0.967 107 S CA 0.085 58.301 58.200 0.027 0.000 1.009 107 S CB -0.548 62.651 63.200 -0.001 0.000 0.776 107 S HN 0.599 nan 8.310 nan 0.000 0.467 108 N N -1.286 117.435 118.700 0.036 0.000 2.471 108 N HA 0.071 4.812 4.740 0.002 0.000 0.270 108 N C 0.384 175.914 175.510 0.034 0.000 1.490 108 N CA -0.293 52.775 53.050 0.030 0.000 0.850 108 N CB -0.704 37.806 38.487 0.038 0.000 1.411 108 N HN -0.132 nan 8.380 nan 0.000 0.488 109 T N 0.202 114.770 114.554 0.023 0.000 2.821 109 T HA -0.113 4.238 4.350 0.002 0.000 0.267 109 T C 1.714 176.408 174.700 -0.010 0.000 1.046 109 T CA 1.411 63.517 62.100 0.011 0.000 1.139 109 T CB 0.072 68.931 68.868 -0.014 0.000 0.871 109 T HN 0.271 nan 8.240 nan 0.000 0.454 110 R N 1.300 121.792 120.500 -0.014 0.000 2.092 110 R HA 0.041 4.382 4.340 0.002 0.000 0.231 110 R C 2.526 178.825 176.300 -0.001 0.000 1.119 110 R CA 1.469 57.560 56.100 -0.015 0.000 0.970 110 R CB -0.654 29.636 30.300 -0.017 0.000 0.864 110 R HN 0.188 nan 8.270 nan 0.000 0.440 111 S N -0.541 115.166 115.700 0.011 0.000 2.356 111 S HA -0.099 4.372 4.470 0.002 0.000 0.223 111 S C 1.879 176.498 174.600 0.032 0.000 1.032 111 S CA 1.388 59.601 58.200 0.022 0.000 1.005 111 S CB -0.240 62.977 63.200 0.029 0.000 0.867 111 S HN 0.156 nan 8.310 nan 0.000 0.449 112 V N 2.057 121.995 119.914 0.039 0.000 2.295 112 V HA -0.187 3.934 4.120 0.002 0.000 0.246 112 V C 2.649 178.774 176.094 0.050 0.000 1.049 112 V CA 1.685 64.022 62.300 0.062 0.000 1.024 112 V CB -1.272 30.605 31.823 0.090 0.000 0.648 112 V HN 0.531 nan 8.190 nan 0.000 0.447 113 A N -0.331 122.490 122.820 0.001 0.000 1.877 113 A HA -0.251 4.070 4.320 0.002 0.000 0.216 113 A C 2.193 179.783 177.584 0.009 0.000 1.186 113 A CA 1.920 53.944 52.037 -0.022 0.000 0.620 113 A CB -0.541 18.422 19.000 -0.061 0.000 0.822 113 A HN 0.605 nan 8.150 nan 0.000 0.443 114 E N -0.790 119.416 120.200 0.010 0.000 2.118 114 E HA -0.216 4.135 4.350 0.002 0.000 0.195 114 E C 1.952 178.569 176.600 0.027 0.000 0.992 114 E CA 1.257 57.667 56.400 0.016 0.000 0.804 114 E CB -0.295 29.413 29.700 0.013 0.000 0.741 114 E HN 0.519 nan 8.360 nan 0.000 0.458 115 L N 0.720 121.964 121.223 0.035 0.000 2.012 115 L HA -0.183 4.158 4.340 0.002 0.000 0.210 115 L C 2.272 179.170 176.870 0.046 0.000 1.073 115 L CA 1.449 56.313 54.840 0.040 0.000 0.748 115 L CB -0.383 41.704 42.059 0.046 0.000 0.891 115 L HN -0.070 nan 8.230 nan 0.000 0.431 116 V N -0.214 119.738 119.914 0.063 0.000 2.343 116 V HA -0.289 3.832 4.120 0.002 0.000 0.247 116 V C 2.525 178.653 176.094 0.057 0.000 1.051 116 V CA 1.568 63.914 62.300 0.075 0.000 1.036 116 V CB -0.630 31.274 31.823 0.135 0.000 0.654 116 V HN 0.380 nan 8.190 nan 0.000 0.451 117 I N 1.119 121.716 120.570 0.045 0.000 2.163 117 I HA -0.179 3.992 4.170 0.002 0.000 0.243 117 I C 2.632 178.768 176.117 0.030 0.000 1.085 117 I CA 2.123 63.444 61.300 0.035 0.000 1.347 117 I CB -1.898 36.116 38.000 0.023 0.000 1.044 117 I HN 0.384 nan 8.210 nan 0.000 0.408 118 G N 0.287 109.104 108.800 0.029 0.000 2.418 118 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 118 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 118 G C 1.578 176.495 174.900 0.028 0.000 1.158 118 G CA 0.450 45.566 45.100 0.026 0.000 0.771 118 G HN 0.437 nan 8.290 nan 0.000 0.545 119 E N 0.154 120.373 120.200 0.032 0.000 2.077 119 E HA -0.140 4.211 4.350 0.002 0.000 0.193 119 E C 2.528 179.148 176.600 0.032 0.000 0.989 119 E CA 1.338 57.757 56.400 0.031 0.000 0.800 119 E CB -0.220 29.498 29.700 0.031 0.000 0.746 119 E HN 0.545 nan 8.360 nan 0.000 0.452 120 L N -0.785 120.460 121.223 0.036 0.000 2.109 120 L HA -0.041 4.300 4.340 0.002 0.000 0.207 120 L C 2.093 178.985 176.870 0.038 0.000 1.086 120 L CA 1.296 56.158 54.840 0.037 0.000 0.760 120 L CB -0.698 41.387 42.059 0.042 0.000 0.910 120 L HN -0.006 nan 8.230 nan 0.000 0.437 121 L N -0.391 120.851 121.223 0.033 0.000 1.990 121 L HA -0.231 4.110 4.340 0.002 0.000 0.213 121 L C 2.716 179.604 176.870 0.029 0.000 1.072 121 L CA 1.682 56.540 54.840 0.030 0.000 0.755 121 L CB -0.642 41.430 42.059 0.023 0.000 0.889 121 L HN 0.360 nan 8.230 nan 0.000 0.432 122 L N -1.024 120.214 121.223 0.026 0.000 2.109 122 L HA -0.182 4.159 4.340 0.002 0.000 0.207 122 L C 2.527 179.412 176.870 0.025 0.000 1.086 122 L CA 0.954 55.806 54.840 0.021 0.000 0.760 122 L CB -0.468 41.603 42.059 0.020 0.000 0.910 122 L HN 0.294 nan 8.230 nan 0.000 0.437 123 L N -0.141 121.101 121.223 0.032 0.000 2.042 123 L HA -0.249 4.092 4.340 0.002 0.000 0.210 123 L C 2.570 179.470 176.870 0.049 0.000 1.076 123 L CA 1.232 56.094 54.840 0.036 0.000 0.749 123 L CB -0.436 41.643 42.059 0.033 0.000 0.893 123 L HN 0.255 nan 8.230 nan 0.000 0.432 124 L N -0.621 120.640 121.223 0.063 0.000 2.187 124 L HA -0.205 4.136 4.340 0.002 0.000 0.213 124 L C 2.380 179.305 176.870 0.091 0.000 1.100 124 L CA 0.919 55.825 54.840 0.111 0.000 0.765 124 L CB -0.380 41.752 42.059 0.121 0.000 0.904 124 L HN 0.274 nan 8.230 nan 0.000 0.437 125 R N -0.243 120.278 120.500 0.035 0.000 2.334 125 R HA 0.167 4.508 4.340 0.002 0.000 0.216 125 R C 1.290 177.571 176.300 -0.032 0.000 0.905 125 R CA 0.727 56.819 56.100 -0.013 0.000 1.064 125 R CB 0.099 30.391 30.300 -0.015 0.000 1.046 125 R HN 0.367 nan 8.270 nan 0.000 0.508 126 G N 0.922 109.718 108.800 -0.007 0.000 2.179 126 G HA2 -0.276 3.685 3.960 0.002 0.000 0.257 126 G HA3 -0.276 3.685 3.960 0.002 0.000 0.257 126 G C 0.905 175.795 174.900 -0.016 0.000 1.010 126 G CA 0.551 45.645 45.100 -0.010 0.000 0.736 126 G HN 0.223 nan 8.290 nan 0.000 0.513 127 V N 0.628 120.535 119.914 -0.011 0.000 2.453 127 V HA -0.095 4.026 4.120 0.002 0.000 0.247 127 V C 0.895 176.994 176.094 0.009 0.000 1.048 127 V CA 2.429 64.722 62.300 -0.013 0.000 1.049 127 V CB -0.788 31.030 31.823 -0.008 0.000 0.672 127 V HN 0.376 nan 8.190 nan 0.000 0.457 128 P HA -0.208 nan 4.420 nan 0.000 0.216 128 P C 1.662 178.986 177.300 0.040 0.000 1.153 128 P CA 1.630 64.751 63.100 0.036 0.000 0.858 128 P CB 0.105 31.831 31.700 0.045 0.000 0.789 129 E N -0.724 119.497 120.200 0.036 0.000 2.072 129 E HA -0.118 4.233 4.350 0.002 0.000 0.190 129 E C 1.987 178.600 176.600 0.022 0.000 0.982 129 E CA 0.911 57.333 56.400 0.038 0.000 0.803 129 E CB -0.457 29.266 29.700 0.038 0.000 0.755 129 E HN 0.036 nan 8.360 nan 0.000 0.453 130 A N 1.311 124.127 122.820 -0.006 0.000 1.902 130 A HA -0.259 4.062 4.320 0.002 0.000 0.217 130 A C 1.981 179.562 177.584 -0.005 0.000 1.181 130 A CA 1.902 53.913 52.037 -0.043 0.000 0.623 130 A CB -0.875 18.065 19.000 -0.100 0.000 0.818 130 A HN 0.341 nan 8.150 nan 0.000 0.443 131 N N 0.215 118.935 118.700 0.034 0.000 2.084 131 N HA -0.081 4.660 4.740 0.002 0.000 0.190 131 N C 1.736 177.372 175.510 0.211 0.000 1.030 131 N CA 2.112 55.234 53.050 0.120 0.000 0.849 131 N CB -0.403 38.151 38.487 0.112 0.000 1.012 131 N HN 0.350 nan 8.380 nan 0.000 0.423 132 A N 0.585 123.474 122.820 0.115 0.000 1.877 132 A HA -0.134 4.187 4.320 0.002 0.000 0.216 132 A C 2.143 179.798 177.584 0.119 0.000 1.186 132 A CA 1.539 53.634 52.037 0.098 0.000 0.620 132 A CB -0.580 18.454 19.000 0.057 0.000 0.822 132 A HN 0.382 nan 8.150 nan 0.000 0.443 133 K N -0.345 120.106 120.400 0.085 0.000 2.020 133 K HA -0.148 4.173 4.320 0.002 0.000 0.212 133 K C 2.339 178.998 176.600 0.099 0.000 1.050 133 K CA 1.319 57.652 56.287 0.077 0.000 0.929 133 K CB -0.408 32.120 32.500 0.047 0.000 0.714 133 K HN 0.447 nan 8.250 nan 0.000 0.443 134 A N 1.039 123.912 122.820 0.089 0.000 1.917 134 A HA -0.234 4.087 4.320 0.002 0.000 0.219 134 A C 1.764 179.373 177.584 0.042 0.000 1.182 134 A CA 1.854 53.933 52.037 0.069 0.000 0.633 134 A CB -0.911 18.090 19.000 0.002 0.000 0.819 134 A HN 0.364 nan 8.150 nan 0.000 0.448 135 H N -0.751 118.351 119.070 0.053 0.000 2.456 135 H HA 0.007 4.564 4.556 0.002 0.000 0.296 135 H C 1.834 177.190 175.328 0.045 0.000 1.079 135 H CA 1.450 57.526 56.048 0.047 0.000 1.322 135 H CB 0.017 29.801 29.762 0.036 0.000 1.388 135 H HN 0.435 nan 8.280 nan 0.000 0.538 136 R N -0.159 120.433 120.500 0.153 0.000 2.320 136 R HA 0.133 4.474 4.340 0.002 0.000 0.211 136 R C 0.685 177.033 176.300 0.079 0.000 0.931 136 R CA 0.520 56.678 56.100 0.098 0.000 1.071 136 R CB 0.546 30.894 30.300 0.080 0.000 1.025 136 R HN 0.402 nan 8.270 nan 0.000 0.495 137 G N 1.104 109.955 108.800 0.085 0.000 2.160 137 G HA2 -0.240 3.721 3.960 0.002 0.000 0.244 137 G HA3 -0.240 3.721 3.960 0.002 0.000 0.244 137 G C -0.055 174.910 174.900 0.108 0.000 1.022 137 G CA 0.015 45.165 45.100 0.084 0.000 0.741 137 G HN 0.156 nan 8.290 nan 0.000 0.508 138 V N 1.074 121.063 119.914 0.126 0.000 2.417 138 V HA 0.639 4.760 4.120 0.002 0.000 0.291 138 V C 0.150 176.371 176.094 0.210 0.000 1.024 138 V CA -0.978 61.408 62.300 0.144 0.000 0.861 138 V CB 1.769 33.649 31.823 0.095 0.000 0.985 138 V HN 0.355 nan 8.190 nan 0.000 0.436 139 W N 5.908 127.210 121.300 0.003 0.000 2.417 139 W HA 0.430 5.090 4.660 0.001 0.000 0.315 139 W C -0.426 176.094 176.519 0.002 0.000 1.045 139 W CA -0.650 56.695 57.345 -0.000 0.000 1.221 139 W CB 1.483 30.940 29.460 -0.005 0.000 1.309 139 W HN 0.638 nan 8.180 nan 0.000 0.453 140 N N 5.606 124.186 118.700 -0.199 0.000 2.757 140 N HA 0.018 4.759 4.740 0.002 0.000 0.296 140 N C -0.725 174.635 175.510 -0.251 0.000 1.874 140 N CA -0.108 52.859 53.050 -0.137 0.000 0.885 140 N CB 0.500 38.938 38.487 -0.082 0.000 1.242 140 N HN 0.314 nan 8.380 nan 0.000 0.488 141 K N 3.001 123.228 120.400 -0.290 0.000 2.378 141 K HA 0.182 4.503 4.320 0.002 0.000 0.288 141 K C -0.616 175.933 176.600 -0.084 0.000 1.057 141 K CA 0.116 56.273 56.287 -0.216 0.000 0.971 141 K CB 0.233 32.691 32.500 -0.070 0.000 0.975 141 K HN 0.467 nan 8.250 nan 0.000 0.475 142 L N 0.689 121.851 121.223 -0.102 0.000 2.622 142 L HA 0.654 4.995 4.340 0.002 0.000 0.258 142 L C -0.539 176.273 176.870 -0.096 0.000 0.996 142 L CA -0.839 53.958 54.840 -0.072 0.000 0.858 142 L CB 1.770 43.794 42.059 -0.058 0.000 1.449 142 L HN 0.482 nan 8.230 nan 0.000 0.411 143 A N 1.211 123.976 122.820 -0.092 0.000 2.140 143 A HA 0.647 4.968 4.320 0.002 0.000 0.209 143 A C 1.144 178.620 177.584 -0.181 0.000 1.181 143 A CA 0.602 52.562 52.037 -0.128 0.000 0.824 143 A CB -0.133 18.810 19.000 -0.095 0.000 0.879 143 A HN 1.067 nan 8.150 nan 0.000 0.480 144 A N -0.079 122.662 122.820 -0.132 0.000 2.545 144 A HA 0.423 4.744 4.320 0.002 0.000 0.253 144 A C 1.609 179.085 177.584 -0.180 0.000 1.074 144 A CA 0.723 52.682 52.037 -0.130 0.000 0.760 144 A CB -0.975 17.987 19.000 -0.063 0.000 1.005 144 A HN 2.010 nan 8.150 nan 0.000 0.506 145 G N 2.064 110.701 108.800 -0.271 0.000 2.184 145 G HA2 -0.208 3.753 3.960 0.002 0.000 0.264 145 G HA3 -0.208 3.753 3.960 0.002 0.000 0.264 145 G C 0.407 175.007 174.900 -0.501 0.000 0.975 145 G CA 0.501 45.445 45.100 -0.259 0.000 0.642 145 G HN 1.186 nan 8.290 nan 0.000 0.536 146 S N -0.262 115.029 115.700 -0.682 0.000 2.489 146 S HA 0.840 5.311 4.470 0.002 0.000 0.291 146 S C -0.770 173.329 174.600 -0.834 0.000 1.151 146 S CA -0.347 57.534 58.200 -0.531 0.000 1.082 146 S CB 1.060 64.096 63.200 -0.274 0.000 1.019 146 S HN 0.344 nan 8.310 nan 0.000 0.492 147 F N 0.972 120.915 119.950 -0.011 0.000 2.581 147 F HA 0.343 4.871 4.527 0.001 0.000 0.311 147 F C 0.345 176.139 175.800 -0.010 0.000 1.113 147 F CA -1.010 56.985 58.000 -0.008 0.000 0.935 147 F CB 1.312 40.308 39.000 -0.007 0.000 1.232 147 F HN 0.456 nan 8.300 nan 0.000 0.445 148 E N 1.012 121.319 120.200 0.179 0.000 2.392 148 E HA 0.332 4.683 4.350 0.002 0.000 0.264 148 E C 0.490 177.145 176.600 0.093 0.000 1.024 148 E CA 0.088 56.547 56.400 0.098 0.000 0.903 148 E CB 1.232 30.971 29.700 0.065 0.000 0.963 148 E HN 0.768 nan 8.360 nan 0.000 0.432 149 A N 4.139 126.989 122.820 0.049 0.000 1.969 149 A HA -0.135 4.186 4.320 0.002 0.000 0.218 149 A C 1.354 178.924 177.584 -0.023 0.000 1.169 149 A CA 0.624 52.673 52.037 0.021 0.000 0.635 149 A CB -0.176 18.833 19.000 0.015 0.000 0.810 149 A HN 0.628 nan 8.150 nan 0.000 0.445 150 R N -0.358 120.124 120.500 -0.030 0.000 2.538 150 R HA 0.281 4.622 4.340 0.002 0.000 0.282 150 R C 1.108 177.343 176.300 -0.108 0.000 1.009 150 R CA 1.118 57.170 56.100 -0.081 0.000 1.063 150 R CB -0.246 30.021 30.300 -0.055 0.000 0.945 150 R HN 0.864 nan 8.270 nan 0.000 0.414 151 G N 2.599 111.243 108.800 -0.259 0.000 2.179 151 G HA2 -0.246 3.715 3.960 0.002 0.000 0.260 151 G HA3 -0.246 3.715 3.960 0.002 0.000 0.260 151 G C -0.270 174.538 174.900 -0.152 0.000 0.977 151 G CA 0.347 45.266 45.100 -0.302 0.000 0.641 151 G HN 0.541 nan 8.290 nan 0.000 0.533 152 K N 0.350 120.683 120.400 -0.113 0.000 2.090 152 K HA 0.531 4.852 4.320 0.002 0.000 0.249 152 K C 0.313 176.955 176.600 0.069 0.000 0.995 152 K CA -0.474 55.808 56.287 -0.007 0.000 0.914 152 K CB 0.896 33.383 32.500 -0.022 0.000 1.057 152 K HN 0.224 nan 8.250 nan 0.000 0.462 153 K N 1.720 122.202 120.400 0.137 0.000 2.281 153 K HA 0.239 4.560 4.320 0.002 0.000 0.272 153 K C -0.531 176.176 176.600 0.179 0.000 1.048 153 K CA -0.782 55.655 56.287 0.250 0.000 0.898 153 K CB 0.840 33.459 32.500 0.198 0.000 1.128 153 K HN 0.217 nan 8.250 nan 0.000 0.460 154 L N 2.254 123.605 121.223 0.213 0.000 2.276 154 L HA 0.413 4.754 4.340 0.002 0.000 0.286 154 L C -0.060 176.953 176.870 0.238 0.000 1.061 154 L CA 0.212 55.157 54.840 0.175 0.000 0.807 154 L CB 1.238 43.382 42.059 0.140 0.000 1.177 154 L HN 0.635 nan 8.230 nan 0.000 0.429 155 G N 6.740 115.652 108.800 0.186 0.000 2.468 155 G HA2 0.518 4.479 3.960 0.002 0.000 0.320 155 G HA3 0.518 4.479 3.960 0.002 0.000 0.320 155 G C -0.585 174.442 174.900 0.210 0.000 1.137 155 G CA -0.459 44.761 45.100 0.199 0.000 0.984 155 G HN 0.622 nan 8.290 nan 0.000 0.462 156 I N 2.776 123.513 120.570 0.278 0.000 2.315 156 I HA 0.295 4.466 4.170 0.002 0.000 0.291 156 I C -0.140 176.179 176.117 0.337 0.000 1.006 156 I CA -0.455 61.035 61.300 0.317 0.000 1.265 156 I CB 1.638 39.852 38.000 0.357 0.000 1.387 156 I HN 0.241 nan 8.210 nan 0.000 0.475 157 I N 5.935 126.676 120.570 0.284 0.000 2.328 157 I HA 0.468 4.639 4.170 0.002 0.000 0.287 157 I C 0.453 176.728 176.117 0.264 0.000 1.012 157 I CA -0.195 61.280 61.300 0.291 0.000 1.195 157 I CB 1.267 39.398 38.000 0.219 0.000 1.350 157 I HN 0.840 nan 8.210 nan 0.000 0.464 158 G N 4.946 113.905 108.800 0.265 0.000 2.860 158 G HA2 -0.268 3.693 3.960 0.002 0.000 0.547 158 G HA3 -0.268 3.693 3.960 0.002 0.000 0.547 158 G C -0.927 174.090 174.900 0.194 0.000 1.103 158 G CA -0.796 44.422 45.100 0.197 0.000 1.126 158 G HN 0.580 nan 8.290 nan 0.000 0.490 159 Y N 2.907 123.173 120.300 -0.058 0.000 2.849 159 Y HA 0.534 5.084 4.550 0.001 0.000 0.356 159 Y C 1.046 176.790 175.900 -0.261 0.000 1.236 159 Y CA 0.100 58.039 58.100 -0.269 0.000 1.508 159 Y CB -0.007 38.011 38.460 -0.737 0.000 1.619 159 Y HN 0.665 nan 8.280 nan 0.000 0.513 160 G N 0.620 109.258 108.800 -0.271 0.000 3.099 160 G HA2 0.048 4.009 3.960 0.002 0.000 0.151 160 G HA3 0.048 4.009 3.960 0.002 0.000 0.151 160 G C 0.632 175.299 174.900 -0.388 0.000 1.265 160 G CA -0.227 44.662 45.100 -0.353 0.000 0.981 160 G HN 0.445 nan 8.290 nan 0.000 0.601 161 H N -0.347 118.610 119.070 -0.188 0.000 2.289 161 H HA -0.078 4.479 4.556 0.001 0.000 0.296 161 H C 2.582 177.789 175.328 -0.201 0.000 1.091 161 H CA 1.899 57.826 56.048 -0.201 0.000 1.274 161 H CB -0.174 29.502 29.762 -0.143 0.000 1.364 161 H HN 0.230 nan 8.280 nan 0.000 0.490 162 I N -0.197 120.357 120.570 -0.027 0.000 2.480 162 I HA -0.064 4.107 4.170 0.002 0.000 0.251 162 I C 2.800 178.713 176.117 -0.341 0.000 1.124 162 I CA 0.807 62.015 61.300 -0.153 0.000 1.444 162 I CB -0.395 37.540 38.000 -0.108 0.000 1.098 162 I HN 0.203 nan 8.210 nan 0.000 0.428 163 G N 0.383 108.995 108.800 -0.313 0.000 2.440 163 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 163 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 163 G C 1.672 176.390 174.900 -0.303 0.000 1.154 163 G CA 1.468 46.408 45.100 -0.266 0.000 0.767 163 G HN 0.231 nan 8.290 nan 0.000 0.552 164 T N 0.296 114.500 114.554 -0.583 0.000 2.684 164 T HA -0.167 4.184 4.350 0.002 0.000 0.267 164 T C 2.383 176.908 174.700 -0.292 0.000 1.036 164 T CA 1.895 63.557 62.100 -0.730 0.000 1.148 164 T CB -0.176 68.266 68.868 -0.711 0.000 0.863 164 T HN 0.421 nan 8.240 nan 0.000 0.436 165 Q N 0.512 120.175 119.800 -0.229 0.000 2.079 165 Q HA -0.038 4.303 4.340 0.002 0.000 0.200 165 Q C 2.139 178.080 176.000 -0.098 0.000 0.974 165 Q CA 1.260 56.981 55.803 -0.137 0.000 0.840 165 Q CB -0.672 27.994 28.738 -0.122 0.000 0.898 165 Q HN 0.430 nan 8.270 nan 0.000 0.430 166 L N 0.110 121.256 121.223 -0.127 0.000 2.012 166 L HA -0.001 4.340 4.340 0.002 0.000 0.210 166 L C 2.117 178.985 176.870 -0.004 0.000 1.073 166 L CA 2.559 57.353 54.840 -0.077 0.000 0.748 166 L CB -1.255 40.721 42.059 -0.139 0.000 0.891 166 L HN 0.338 nan 8.230 nan 0.000 0.431 167 G N -0.363 108.459 108.800 0.038 0.000 2.442 167 G HA2 -0.286 3.675 3.960 0.002 0.000 0.219 167 G HA3 -0.286 3.675 3.960 0.002 0.000 0.219 167 G C 1.664 176.597 174.900 0.054 0.000 1.141 167 G CA 1.282 46.443 45.100 0.102 0.000 0.763 167 G HN 0.497 nan 8.290 nan 0.000 0.554 168 I N 0.120 120.701 120.570 0.018 0.000 2.252 168 I HA -0.076 4.095 4.170 0.002 0.000 0.245 168 I C 2.703 178.820 176.117 0.001 0.000 1.102 168 I CA 0.519 61.822 61.300 0.005 0.000 1.385 168 I CB -0.090 37.899 38.000 -0.019 0.000 1.064 168 I HN 0.136 nan 8.210 nan 0.000 0.414 169 L N 0.233 121.453 121.223 -0.005 0.000 2.017 169 L HA -0.226 4.115 4.340 0.002 0.000 0.208 169 L C 2.831 179.703 176.870 0.003 0.000 1.073 169 L CA 1.449 56.287 54.840 -0.003 0.000 0.745 169 L CB -0.778 41.278 42.059 -0.005 0.000 0.894 169 L HN 0.250 nan 8.230 nan 0.000 0.432 170 A N -0.238 122.590 122.820 0.012 0.000 1.908 170 A HA -0.234 4.087 4.320 0.002 0.000 0.218 170 A C 2.161 179.743 177.584 -0.002 0.000 1.181 170 A CA 1.715 53.760 52.037 0.014 0.000 0.627 170 A CB -0.476 18.546 19.000 0.037 0.000 0.818 170 A HN 0.448 nan 8.150 nan 0.000 0.445 171 E N 0.031 120.235 120.200 0.006 0.000 2.110 171 E HA -0.129 4.221 4.350 0.002 0.000 0.193 171 E C 2.268 178.861 176.600 -0.013 0.000 0.988 171 E CA 1.276 57.674 56.400 -0.003 0.000 0.804 171 E CB -0.169 29.541 29.700 0.016 0.000 0.745 171 E HN 0.631 nan 8.360 nan 0.000 0.458 172 S N 0.857 116.553 115.700 -0.008 0.000 2.400 172 S HA -0.130 4.340 4.470 0.002 0.000 0.232 172 S C 1.413 176.002 174.600 -0.017 0.000 1.025 172 S CA 0.758 58.953 58.200 -0.010 0.000 0.993 172 S CB -0.006 63.190 63.200 -0.007 0.000 0.808 172 S HN 0.108 nan 8.310 nan 0.000 0.478 173 L N 1.201 122.411 121.223 -0.022 0.000 2.645 173 L HA 0.346 4.687 4.340 0.002 0.000 0.234 173 L C 1.324 178.160 176.870 -0.056 0.000 1.165 173 L CA 0.366 55.189 54.840 -0.029 0.000 0.944 173 L CB -1.557 40.491 42.059 -0.018 0.000 1.149 173 L HN 0.397 nan 8.230 nan 0.000 0.446 177 V N 4.376 124.275 119.914 -0.026 0.000 2.417 177 V HA 0.584 4.705 4.120 0.002 0.000 0.291 177 V C -1.086 174.797 176.094 -0.352 0.000 1.024 177 V CA -0.974 61.300 62.300 -0.043 0.000 0.861 177 V CB 1.347 33.196 31.823 0.043 0.000 0.985 177 V HN 0.646 nan 8.190 nan 0.000 0.436 178 Y N 4.837 125.199 120.300 0.103 0.000 2.499 178 Y HA 0.798 5.349 4.550 0.002 0.000 0.347 178 Y C -0.291 175.672 175.900 0.105 0.000 0.987 178 Y CA -0.985 57.129 58.100 0.023 0.000 1.044 178 Y CB 2.212 40.668 38.460 -0.006 0.000 1.245 178 Y HN 0.678 nan 8.280 nan 0.000 0.461 179 F N 0.292 120.261 119.950 0.032 0.000 2.613 179 F HA 0.674 5.202 4.527 0.001 0.000 0.310 179 F C -2.105 173.739 175.800 0.074 0.000 1.085 179 F CA -1.750 56.254 58.000 0.006 0.000 0.945 179 F CB 1.324 40.190 39.000 -0.224 0.000 1.298 179 F HN 0.412 nan 8.300 nan 0.000 0.455 180 Y N 2.163 122.578 120.300 0.191 0.000 2.393 180 Y HA 0.639 5.190 4.550 0.001 0.000 0.341 180 Y C -1.452 174.594 175.900 0.244 0.000 0.988 180 Y CA -0.597 57.570 58.100 0.112 0.000 1.078 180 Y CB 1.256 39.754 38.460 0.064 0.000 1.203 180 Y HN 0.893 nan 8.280 nan 0.000 0.453 181 D N 5.136 125.253 120.400 -0.472 0.000 2.661 181 D HA 0.179 4.820 4.640 0.002 0.000 0.228 181 D C 0.702 176.653 176.300 -0.582 0.000 1.210 181 D CA -0.412 53.387 54.000 -0.335 0.000 0.826 181 D CB 1.809 42.653 40.800 0.073 0.000 1.542 181 D HN 0.760 nan 8.370 nan 0.000 0.447 182 I N -0.767 119.595 120.570 -0.346 0.000 2.830 182 I HA 0.051 4.222 4.170 0.002 0.000 0.263 182 I C 0.628 176.670 176.117 -0.125 0.000 1.230 182 I CA 0.459 61.628 61.300 -0.219 0.000 1.480 182 I CB -0.182 37.774 38.000 -0.073 0.000 1.095 182 I HN 0.238 nan 8.210 nan 0.000 0.455 183 E N 1.354 121.503 120.200 -0.085 0.000 2.263 183 E HA 0.389 4.740 4.350 0.002 0.000 0.264 183 E C -0.891 175.704 176.600 -0.008 0.000 0.923 183 E CA -1.044 55.332 56.400 -0.040 0.000 0.802 183 E CB 0.706 30.395 29.700 -0.018 0.000 1.228 183 E HN 0.011 nan 8.360 nan 0.000 0.417 184 N N 2.252 120.953 118.700 0.002 0.000 2.452 184 N HA 0.091 4.832 4.740 0.002 0.000 0.266 184 N C -0.722 174.837 175.510 0.081 0.000 1.209 184 N CA 0.124 53.197 53.050 0.038 0.000 0.929 184 N CB 0.571 39.066 38.487 0.014 0.000 1.063 184 N HN 0.353 nan 8.380 nan 0.000 0.472 185 K N 1.272 121.777 120.400 0.175 0.000 2.340 185 K HA 0.355 4.676 4.320 0.002 0.000 0.244 185 K C -0.369 176.362 176.600 0.219 0.000 0.973 185 K CA -1.068 55.329 56.287 0.183 0.000 0.828 185 K CB 1.894 34.531 32.500 0.229 0.000 1.226 185 K HN 0.268 nan 8.250 nan 0.000 0.437 186 L N 3.525 124.838 121.223 0.149 0.000 2.369 186 L HA 0.229 4.570 4.340 0.002 0.000 0.279 186 L C -2.392 174.604 176.870 0.211 0.000 1.108 186 L CA -1.063 53.860 54.840 0.137 0.000 0.852 186 L CB 0.025 42.125 42.059 0.068 0.000 1.169 186 L HN 0.337 nan 8.230 nan 0.000 0.452 187 P HA 0.221 nan 4.420 nan 0.000 0.271 187 P C -1.087 176.321 177.300 0.180 0.000 1.218 187 P CA -0.388 62.872 63.100 0.267 0.000 0.780 187 P CB 0.673 32.508 31.700 0.225 0.000 0.901 188 L N 1.803 123.149 121.223 0.206 0.000 2.343 188 L HA 0.556 4.897 4.340 0.002 0.000 0.275 188 L C 1.483 178.407 176.870 0.089 0.000 1.056 188 L CA 0.679 55.585 54.840 0.110 0.000 0.804 188 L CB -0.012 42.089 42.059 0.070 0.000 1.203 188 L HN 0.790 nan 8.230 nan 0.000 0.440 189 G N 2.691 111.521 108.800 0.051 0.000 2.614 189 G HA2 -0.353 3.608 3.960 0.002 0.000 0.303 189 G HA3 -0.353 3.608 3.960 0.002 0.000 0.303 189 G C 0.559 175.479 174.900 0.033 0.000 1.270 189 G CA 0.451 45.573 45.100 0.037 0.000 0.988 189 G HN 0.663 nan 8.290 nan 0.000 0.551 190 N N 2.110 120.824 118.700 0.023 0.000 2.279 190 N HA 0.450 5.191 4.740 0.002 0.000 0.226 190 N C 0.859 176.343 175.510 -0.043 0.000 1.126 190 N CA 0.695 53.743 53.050 -0.003 0.000 0.846 190 N CB 0.392 38.882 38.487 0.004 0.000 1.050 190 N HN 0.938 nan 8.380 nan 0.000 0.502 191 A N 0.421 123.240 122.820 -0.003 0.000 2.466 191 A HA 0.374 4.695 4.320 0.002 0.000 0.238 191 A C 0.350 177.892 177.584 -0.071 0.000 1.074 191 A CA 0.481 52.506 52.037 -0.020 0.000 0.774 191 A CB 0.280 19.342 19.000 0.104 0.000 1.015 191 A HN 0.119 nan 8.150 nan 0.000 0.498 192 T N 1.712 116.134 114.554 -0.220 0.000 2.881 192 T HA 0.390 4.741 4.350 0.002 0.000 0.291 192 T C -0.402 173.931 174.700 -0.611 0.000 0.990 192 T CA -0.292 61.627 62.100 -0.303 0.000 0.976 192 T CB 1.244 69.922 68.868 -0.316 0.000 0.970 192 T HN 0.750 nan 8.240 nan 0.000 0.438 193 Q N 2.687 121.988 119.800 -0.831 0.000 2.286 193 Q HA 0.512 4.853 4.340 0.002 0.000 0.257 193 Q C -1.054 174.651 176.000 -0.490 0.000 0.941 193 Q CA -0.373 54.700 55.803 -1.217 0.000 0.912 193 Q CB 0.627 28.830 28.738 -0.892 0.000 1.192 193 Q HN 0.451 nan 8.270 nan 0.000 0.410 194 V N 4.896 124.594 119.914 -0.361 0.000 2.417 194 V HA 0.084 4.205 4.120 0.002 0.000 0.291 194 V C 0.524 176.609 176.094 -0.015 0.000 1.024 194 V CA -0.678 61.566 62.300 -0.094 0.000 0.861 194 V CB 1.530 33.349 31.823 -0.006 0.000 0.985 194 V HN 0.885 nan 8.190 nan 0.000 0.436 195 Q N 1.735 121.524 119.800 -0.018 0.000 2.119 195 Q HA 0.006 4.347 4.340 0.002 0.000 0.201 195 Q C 0.568 176.516 176.000 -0.086 0.000 0.972 195 Q CA 1.395 57.146 55.803 -0.087 0.000 0.847 195 Q CB 0.030 28.667 28.738 -0.169 0.000 0.903 195 Q HN 0.714 nan 8.270 nan 0.000 0.433 196 H N 0.237 119.366 119.070 0.099 0.000 2.504 196 H HA 0.066 4.623 4.556 0.001 0.000 0.322 196 H C 0.977 176.253 175.328 -0.088 0.000 1.055 196 H CA -0.471 55.597 56.048 0.033 0.000 1.231 196 H CB 1.805 31.558 29.762 -0.015 0.000 1.417 196 H HN 0.024 nan 8.280 nan 0.000 0.472 197 L N 3.888 124.941 121.223 -0.284 0.000 2.043 197 L HA -0.260 4.080 4.340 0.002 0.000 0.212 197 L C 2.383 179.130 176.870 -0.205 0.000 1.075 197 L CA 2.197 56.718 54.840 -0.532 0.000 0.752 197 L CB -0.639 40.879 42.059 -0.902 0.000 0.891 197 L HN 0.692 nan 8.230 nan 0.000 0.432 198 S N -1.614 114.016 115.700 -0.117 0.000 2.402 198 S HA -0.221 4.250 4.470 0.002 0.000 0.233 198 S C 1.706 176.267 174.600 -0.064 0.000 1.030 198 S CA 1.405 59.558 58.200 -0.078 0.000 1.003 198 S CB -0.785 62.377 63.200 -0.063 0.000 0.813 198 S HN 0.577 nan 8.310 nan 0.000 0.477 199 D N 1.283 121.658 120.400 -0.041 0.000 2.137 199 D HA 0.067 4.708 4.640 0.002 0.000 0.202 199 D C 1.926 178.176 176.300 -0.084 0.000 0.970 199 D CA 0.811 54.778 54.000 -0.054 0.000 0.837 199 D CB -0.479 40.309 40.800 -0.020 0.000 0.981 199 D HN 0.387 nan 8.370 nan 0.000 0.475 200 L N 0.856 122.041 121.223 -0.063 0.000 1.989 200 L HA -0.171 4.170 4.340 0.002 0.000 0.211 200 L C 2.358 179.187 176.870 -0.067 0.000 1.071 200 L CA 1.342 56.145 54.840 -0.061 0.000 0.749 200 L CB -0.397 41.667 42.059 0.007 0.000 0.890 200 L HN -0.025 nan 8.230 nan 0.000 0.431 201 L N -0.405 120.781 121.223 -0.062 0.000 2.013 201 L HA -0.223 4.118 4.340 0.002 0.000 0.212 201 L C 1.363 178.203 176.870 -0.050 0.000 1.073 201 L CA 0.578 55.389 54.840 -0.047 0.000 0.753 201 L CB -0.983 41.047 42.059 -0.048 0.000 0.890 201 L HN 0.389 nan 8.230 nan 0.000 0.432 205 D N 0.841 121.223 120.400 -0.030 0.000 2.194 205 D HA 0.047 4.688 4.640 0.002 0.000 0.204 205 D C 0.465 176.748 176.300 -0.029 0.000 0.964 205 D CA 1.311 55.278 54.000 -0.055 0.000 0.846 205 D CB 0.374 41.133 40.800 -0.068 0.000 0.962 205 D HN 0.288 nan 8.370 nan 0.000 0.490 206 V N 1.189 121.107 119.914 0.007 0.000 2.686 206 V HA 0.304 4.425 4.120 0.002 0.000 0.306 206 V C -0.227 175.892 176.094 0.042 0.000 1.065 206 V CA -0.831 61.483 62.300 0.022 0.000 0.894 206 V CB 2.884 34.730 31.823 0.039 0.000 1.004 206 V HN -0.286 nan 8.190 nan 0.000 0.424 207 V N 3.084 123.017 119.914 0.031 0.000 2.448 207 V HA 0.654 4.775 4.120 0.002 0.000 0.295 207 V C -0.021 176.094 176.094 0.036 0.000 1.025 207 V CA -0.164 62.163 62.300 0.043 0.000 0.859 207 V CB 1.916 33.751 31.823 0.021 0.000 0.988 207 V HN 0.895 nan 8.190 nan 0.000 0.431 208 S N 5.110 120.851 115.700 0.070 0.000 2.513 208 S HA 0.799 5.270 4.470 0.002 0.000 0.299 208 S C -1.007 173.558 174.600 -0.058 0.000 1.087 208 S CA -0.532 57.680 58.200 0.021 0.000 1.012 208 S CB 1.151 64.442 63.200 0.151 0.000 1.044 208 S HN 0.546 nan 8.310 nan 0.000 0.485 209 L N 4.229 125.273 121.223 -0.299 0.000 2.295 209 L HA 0.537 4.878 4.340 0.002 0.000 0.285 209 L C -0.706 175.768 176.870 -0.661 0.000 1.035 209 L CA -0.377 54.291 54.840 -0.287 0.000 0.806 209 L CB 1.300 43.255 42.059 -0.173 0.000 1.214 209 L HN 0.825 nan 8.230 nan 0.000 0.426 210 H N 1.852 120.959 119.070 0.062 0.000 2.825 210 H HA 0.321 4.878 4.556 0.002 0.000 0.226 210 H C -0.691 174.671 175.328 0.057 0.000 1.414 210 H CA -0.531 55.549 56.048 0.053 0.000 1.198 210 H CB 0.705 30.498 29.762 0.052 0.000 2.013 210 H HN 0.327 nan 8.280 nan 0.000 0.530 211 V N -1.555 118.415 119.914 0.094 0.000 2.994 211 V HA 0.721 4.842 4.120 0.002 0.000 0.318 211 V C -2.261 173.875 176.094 0.070 0.000 1.085 211 V CA -2.423 59.928 62.300 0.086 0.000 0.998 211 V CB 2.156 34.025 31.823 0.077 0.000 1.063 211 V HN 0.086 nan 8.190 nan 0.000 0.447 212 P HA 0.268 nan 4.420 nan 0.000 0.277 212 P C -0.913 176.414 177.300 0.045 0.000 1.276 212 P CA -0.297 62.839 63.100 0.061 0.000 0.788 212 P CB 0.724 32.461 31.700 0.062 0.000 1.114 213 E N 0.973 121.197 120.200 0.040 0.000 2.035 213 E HA 0.248 4.599 4.350 0.002 0.000 0.271 213 E C -0.664 175.956 176.600 0.033 0.000 0.953 213 E CA -0.504 55.916 56.400 0.034 0.000 0.777 213 E CB -0.172 29.548 29.700 0.033 0.000 1.104 213 E HN 0.440 nan 8.360 nan 0.000 0.408 214 N N 2.475 121.195 118.700 0.033 0.000 3.039 214 N HA 0.377 5.118 4.740 0.002 0.000 0.257 214 N C -2.620 172.908 175.510 0.030 0.000 1.497 214 N CA -1.474 51.594 53.050 0.031 0.000 0.861 214 N CB 0.877 39.384 38.487 0.032 0.000 1.479 214 N HN -0.012 nan 8.380 nan 0.000 0.547 215 P HA -0.067 nan 4.420 nan 0.000 0.222 215 P C 0.900 178.218 177.300 0.030 0.000 1.147 215 P CA 1.359 64.475 63.100 0.026 0.000 0.790 215 P CB 0.001 31.715 31.700 0.023 0.000 0.780 216 S N -2.837 112.885 115.700 0.036 0.000 2.474 216 S HA -0.044 4.427 4.470 0.002 0.000 0.235 216 S C 1.713 176.344 174.600 0.051 0.000 0.997 216 S CA 1.468 59.695 58.200 0.045 0.000 0.949 216 S CB -1.173 62.058 63.200 0.051 0.000 0.766 216 S HN 0.060 nan 8.310 nan 0.000 0.517 217 T N 0.431 115.011 114.554 0.043 0.000 2.964 217 T HA 0.281 4.632 4.350 0.002 0.000 0.249 217 T C 0.347 175.064 174.700 0.029 0.000 1.000 217 T CA -0.224 61.901 62.100 0.043 0.000 0.992 217 T CB -0.001 68.893 68.868 0.044 0.000 1.087 217 T HN 0.453 nan 8.240 nan 0.000 0.489 218 K N 2.963 123.378 120.400 0.025 0.000 2.453 218 K HA 0.059 4.380 4.320 0.002 0.000 0.280 218 K C 0.147 176.756 176.600 0.015 0.000 1.045 218 K CA 0.325 56.624 56.287 0.019 0.000 1.059 218 K CB -0.730 31.782 32.500 0.020 0.000 0.901 218 K HN 0.360 nan 8.250 nan 0.000 0.475 223 A N -0.129 122.676 122.820 -0.025 0.000 1.908 223 A HA -0.032 4.288 4.320 0.002 0.000 0.218 223 A C 2.137 179.693 177.584 -0.048 0.000 1.181 223 A CA 2.570 54.586 52.037 -0.035 0.000 0.627 223 A CB -0.571 18.409 19.000 -0.032 0.000 0.818 223 A HN 0.694 nan 8.150 nan 0.000 0.445 224 K N -0.590 119.785 120.400 -0.042 0.000 2.057 224 K HA -0.210 4.111 4.320 0.002 0.000 0.207 224 K C 1.851 178.420 176.600 -0.050 0.000 1.049 224 K CA 1.829 58.087 56.287 -0.049 0.000 0.931 224 K CB -0.106 32.370 32.500 -0.040 0.000 0.714 224 K HN 0.452 nan 8.250 nan 0.000 0.440 225 E N 0.497 120.672 120.200 -0.042 0.000 2.107 225 E HA -0.071 4.280 4.350 0.002 0.000 0.191 225 E C 1.829 178.416 176.600 -0.023 0.000 0.982 225 E CA 1.017 57.392 56.400 -0.040 0.000 0.809 225 E CB -0.007 29.668 29.700 -0.043 0.000 0.756 225 E HN 0.328 nan 8.360 nan 0.000 0.459 226 I N 0.811 121.371 120.570 -0.017 0.000 2.226 226 I HA -0.268 3.903 4.170 0.002 0.000 0.245 226 I C 2.263 178.394 176.117 0.024 0.000 1.100 226 I CA 1.343 62.654 61.300 0.019 0.000 1.374 226 I CB -0.423 37.583 38.000 0.010 0.000 1.057 226 I HN 0.125 nan 8.210 nan 0.000 0.413 227 S N 0.863 116.502 115.700 -0.101 0.000 2.442 227 S HA -0.045 4.426 4.470 0.002 0.000 0.236 227 S C 0.967 175.494 174.600 -0.122 0.000 1.007 227 S CA 0.469 58.508 58.200 -0.268 0.000 0.965 227 S CB -0.713 62.355 63.200 -0.220 0.000 0.773 227 S HN 0.254 nan 8.310 nan 0.000 0.504 231 P HA 0.084 nan 4.420 nan 0.000 0.261 231 P C 0.408 177.559 177.300 -0.249 0.000 1.183 231 P CA 1.486 64.362 63.100 -0.372 0.000 0.761 231 P CB 0.726 32.365 31.700 -0.101 0.000 0.785 232 G N 1.810 110.449 108.800 -0.267 0.000 2.176 232 G HA2 -0.230 3.731 3.960 0.002 0.000 0.232 232 G HA3 -0.230 3.731 3.960 0.002 0.000 0.232 232 G C 0.461 175.294 174.900 -0.111 0.000 0.986 232 G CA 0.233 45.256 45.100 -0.128 0.000 0.643 232 G HN 0.739 nan 8.290 nan 0.000 0.522 233 S N -0.471 115.132 115.700 -0.161 0.000 2.640 233 S HA 0.793 5.264 4.470 0.002 0.000 0.262 233 S C 0.135 174.694 174.600 -0.069 0.000 1.232 233 S CA -0.424 57.712 58.200 -0.106 0.000 0.988 233 S CB 1.531 64.666 63.200 -0.108 0.000 1.034 233 S HN 0.770 nan 8.310 nan 0.000 0.569 234 L N 0.608 121.806 121.223 -0.041 0.000 2.385 234 L HA 0.568 4.909 4.340 0.002 0.000 0.273 234 L C -1.154 175.704 176.870 -0.021 0.000 0.990 234 L CA -0.912 53.914 54.840 -0.023 0.000 0.821 234 L CB 1.807 43.866 42.059 -0.001 0.000 1.279 234 L HN 0.535 nan 8.230 nan 0.000 0.412 235 L N 4.292 125.498 121.223 -0.028 0.000 2.317 235 L HA 0.658 4.998 4.340 0.002 0.000 0.281 235 L C -0.780 176.070 176.870 -0.035 0.000 1.024 235 L CA -0.049 54.773 54.840 -0.030 0.000 0.810 235 L CB 1.486 43.522 42.059 -0.040 0.000 1.240 235 L HN 0.380 nan 8.230 nan 0.000 0.427 236 I N 4.162 124.709 120.570 -0.039 0.000 2.498 236 I HA 0.413 4.584 4.170 0.002 0.000 0.290 236 I C -0.874 175.177 176.117 -0.109 0.000 1.032 236 I CA -0.635 60.633 61.300 -0.054 0.000 1.073 236 I CB 2.045 40.034 38.000 -0.018 0.000 1.251 236 I HN 0.563 nan 8.210 nan 0.000 0.426 237 N N 4.516 123.133 118.700 -0.139 0.000 2.577 237 N HA 0.574 5.315 4.740 0.002 0.000 0.275 237 N C -0.562 174.824 175.510 -0.208 0.000 1.091 237 N CA -0.305 52.629 53.050 -0.193 0.000 0.843 237 N CB 1.862 40.235 38.487 -0.190 0.000 1.295 237 N HN 0.694 nan 8.380 nan 0.000 0.530 238 A N 1.999 124.699 122.820 -0.201 0.000 2.606 238 A HA 0.249 4.570 4.320 0.002 0.000 0.290 238 A C 1.216 178.727 177.584 -0.122 0.000 1.174 238 A CA 0.193 52.144 52.037 -0.144 0.000 0.958 238 A CB -0.320 18.662 19.000 -0.030 0.000 1.194 238 A HN 0.607 nan 8.150 nan 0.000 0.526 239 S N 0.017 115.618 115.700 -0.165 0.000 2.400 239 S HA 0.412 4.883 4.470 0.002 0.000 0.170 239 S C 0.664 175.208 174.600 -0.093 0.000 0.917 239 S CA 0.042 58.188 58.200 -0.090 0.000 1.028 239 S CB 0.113 63.256 63.200 -0.095 0.000 0.810 239 S HN 0.273 nan 8.310 nan 0.000 0.504 240 R N 0.121 120.565 120.500 -0.093 0.000 2.744 240 R HA 0.527 4.867 4.340 0.002 0.000 0.279 240 R C 0.905 177.152 176.300 -0.088 0.000 0.977 240 R CA -0.105 55.955 56.100 -0.067 0.000 0.906 240 R CB 1.169 31.462 30.300 -0.012 0.000 1.197 240 R HN 0.595 nan 8.270 nan 0.000 0.463 241 G N -0.164 108.598 108.800 -0.063 0.000 2.679 241 G HA2 -0.167 3.793 3.960 0.002 0.000 0.212 241 G HA3 -0.167 3.793 3.960 0.002 0.000 0.212 241 G C 0.783 175.677 174.900 -0.010 0.000 1.137 241 G CA 0.967 46.037 45.100 -0.051 0.000 0.787 241 G HN 0.614 nan 8.290 nan 0.000 0.534 242 T N -2.424 112.128 114.554 -0.002 0.000 3.069 242 T HA 0.232 4.583 4.350 0.002 0.000 0.252 242 T C 1.796 176.496 174.700 -0.000 0.000 1.053 242 T CA 0.164 62.271 62.100 0.011 0.000 0.964 242 T CB 0.799 69.680 68.868 0.022 0.000 1.005 242 T HN -0.035 nan 8.240 nan 0.000 0.532 243 V N 0.840 120.742 119.914 -0.019 0.000 3.174 243 V HA 0.221 4.342 4.120 0.002 0.000 0.254 243 V C 0.789 176.869 176.094 -0.024 0.000 1.120 243 V CA 0.351 62.640 62.300 -0.019 0.000 1.114 243 V CB 0.363 32.167 31.823 -0.031 0.000 0.756 243 V HN 0.381 nan 8.190 nan 0.000 0.467 244 V N 0.941 120.834 119.914 -0.035 0.000 2.417 244 V HA 0.346 4.467 4.120 0.002 0.000 0.291 244 V C -0.358 175.727 176.094 -0.014 0.000 1.024 244 V CA -0.835 61.446 62.300 -0.032 0.000 0.861 244 V CB 1.748 33.538 31.823 -0.055 0.000 0.985 244 V HN 0.250 nan 8.190 nan 0.000 0.436 245 D N 4.455 124.850 120.400 -0.009 0.000 2.346 245 D HA 0.068 4.709 4.640 0.002 0.000 0.267 245 D C 1.050 177.353 176.300 0.005 0.000 1.320 245 D CA -0.090 53.911 54.000 0.002 0.000 0.951 245 D CB 0.800 41.599 40.800 -0.001 0.000 1.079 245 D HN 0.286 nan 8.370 nan 0.000 0.509 246 I N 5.958 126.541 120.570 0.022 0.000 2.202 246 I HA -0.142 4.029 4.170 0.002 0.000 0.242 246 I C -0.684 175.455 176.117 0.036 0.000 1.091 246 I CA 0.579 61.901 61.300 0.036 0.000 1.368 246 I CB -2.108 35.940 38.000 0.081 0.000 1.058 246 I HN 0.380 nan 8.210 nan 0.000 0.410 247 P HA -0.141 nan 4.420 nan 0.000 0.216 247 P C 1.702 179.015 177.300 0.022 0.000 1.153 247 P CA 2.040 65.163 63.100 0.039 0.000 0.858 247 P CB -0.015 31.704 31.700 0.032 0.000 0.789 248 A N -0.854 121.970 122.820 0.007 0.000 1.933 248 A HA -0.180 4.141 4.320 0.002 0.000 0.218 248 A C 2.125 179.696 177.584 -0.022 0.000 1.175 248 A CA 1.451 53.484 52.037 -0.007 0.000 0.628 248 A CB -1.605 17.387 19.000 -0.012 0.000 0.814 248 A HN 0.169 nan 8.150 nan 0.000 0.444 249 L N -0.315 120.890 121.223 -0.031 0.000 2.056 249 L HA -0.131 4.210 4.340 0.002 0.000 0.207 249 L C 2.443 179.233 176.870 -0.132 0.000 1.078 249 L CA 2.109 56.908 54.840 -0.068 0.000 0.749 249 L CB -0.903 41.118 42.059 -0.064 0.000 0.901 249 L HN 0.454 nan 8.230 nan 0.000 0.433 250 C N -0.087 119.158 119.300 -0.093 0.000 2.432 250 C HA -0.144 4.317 4.460 0.002 0.000 0.277 250 C C 2.341 177.305 174.990 -0.042 0.000 1.249 250 C CA 0.812 59.761 59.018 -0.115 0.000 1.725 250 C CB -1.141 26.694 27.740 0.158 0.000 2.028 250 C HN 0.571 nan 8.230 nan 0.000 0.477 251 D N 0.777 121.184 120.400 0.013 0.000 2.182 251 D HA -0.077 4.564 4.640 0.002 0.000 0.201 251 D C 2.164 178.469 176.300 0.008 0.000 0.986 251 D CA 1.641 55.660 54.000 0.031 0.000 0.847 251 D CB -0.314 40.498 40.800 0.020 0.000 0.942 251 D HN 0.556 nan 8.370 nan 0.000 0.467 252 A N -0.172 122.631 122.820 -0.028 0.000 2.030 252 A HA 0.064 4.385 4.320 0.002 0.000 0.215 252 A C 2.275 179.843 177.584 -0.028 0.000 1.164 252 A CA 0.206 52.244 52.037 0.001 0.000 0.697 252 A CB -0.320 18.692 19.000 0.020 0.000 0.827 252 A HN 0.153 nan 8.150 nan 0.000 0.457 253 L N -0.695 120.427 121.223 -0.168 0.000 2.072 253 L HA -0.129 4.212 4.340 0.002 0.000 0.205 253 L C 3.071 179.912 176.870 -0.048 0.000 1.079 253 L CA 1.090 55.765 54.840 -0.275 0.000 0.752 253 L CB -0.437 41.092 42.059 -0.882 0.000 0.906 253 L HN 0.406 nan 8.230 nan 0.000 0.436 254 A N -0.060 122.807 122.820 0.078 0.000 1.873 254 A HA -0.214 4.107 4.320 0.002 0.000 0.215 254 A C 2.480 180.145 177.584 0.135 0.000 1.186 254 A CA 1.892 54.081 52.037 0.252 0.000 0.616 254 A CB -0.788 18.379 19.000 0.277 0.000 0.823 254 A HN 0.495 nan 8.150 nan 0.000 0.442 255 S N -0.930 114.824 115.700 0.089 0.000 2.507 255 S HA -0.103 4.368 4.470 0.002 0.000 0.235 255 S C 0.889 175.538 174.600 0.083 0.000 0.988 255 S CA 1.196 59.442 58.200 0.076 0.000 0.944 255 S CB -0.473 62.764 63.200 0.061 0.000 0.762 255 S HN 0.565 nan 8.310 nan 0.000 0.526 256 K N -0.496 119.950 120.400 0.078 0.000 3.341 256 K HA -0.263 4.058 4.320 0.002 0.000 0.305 256 K C 0.749 177.386 176.600 0.062 0.000 1.270 256 K CA 0.985 57.309 56.287 0.061 0.000 0.897 256 K CB -2.371 30.165 32.500 0.060 0.000 1.264 256 K HN 0.708 nan 8.250 nan 0.000 0.468 257 H N 0.549 119.615 119.070 -0.006 0.000 2.422 257 H HA -0.012 4.545 4.556 0.002 0.000 0.298 257 H C 0.438 175.755 175.328 -0.019 0.000 1.098 257 H CA 1.158 57.198 56.048 -0.013 0.000 1.315 257 H CB 0.240 29.990 29.762 -0.021 0.000 1.382 257 H HN 0.170 nan 8.280 nan 0.000 0.523 258 L N -0.121 121.072 121.223 -0.050 0.000 2.334 258 L HA 0.323 4.664 4.340 0.002 0.000 0.276 258 L C 1.083 177.920 176.870 -0.055 0.000 1.014 258 L CA -0.196 54.588 54.840 -0.092 0.000 0.815 258 L CB 1.826 43.849 42.059 -0.061 0.000 1.268 258 L HN -0.032 nan 8.230 nan 0.000 0.428 259 A N 1.880 124.673 122.820 -0.045 0.000 2.178 259 A HA 0.574 4.895 4.320 0.002 0.000 0.211 259 A C 0.798 178.384 177.584 0.003 0.000 1.157 259 A CA 0.764 52.799 52.037 -0.004 0.000 0.780 259 A CB 0.013 19.026 19.000 0.021 0.000 0.828 259 A HN 0.903 nan 8.150 nan 0.000 0.476 260 G N -2.986 105.802 108.800 -0.020 0.000 2.313 260 G HA2 0.638 4.599 3.960 0.002 0.000 0.296 260 G HA3 0.638 4.599 3.960 0.002 0.000 0.296 260 G C -1.191 173.691 174.900 -0.030 0.000 1.356 260 G CA 0.083 45.173 45.100 -0.015 0.000 0.833 260 G HN 1.380 nan 8.290 nan 0.000 0.552 261 A N -1.521 121.288 122.820 -0.018 0.000 2.601 261 A HA 1.056 5.377 4.320 0.002 0.000 0.291 261 A C -0.783 176.802 177.584 0.001 0.000 1.075 261 A CA 0.273 52.296 52.037 -0.023 0.000 0.671 261 A CB 1.229 20.198 19.000 -0.051 0.000 1.277 261 A HN 2.572 nan 8.150 nan 0.000 0.417 262 A N 1.208 124.022 122.820 -0.010 0.000 2.385 262 A HA 0.668 4.989 4.320 0.002 0.000 0.290 262 A C -1.197 176.361 177.584 -0.044 0.000 1.094 262 A CA -0.268 51.767 52.037 -0.002 0.000 0.729 262 A CB 0.551 19.553 19.000 0.004 0.000 1.194 262 A HN 0.765 nan 8.150 nan 0.000 0.442 263 I N 2.480 123.023 120.570 -0.046 0.000 2.436 263 I HA 0.329 4.500 4.170 0.002 0.000 0.289 263 I C 0.098 176.078 176.117 -0.229 0.000 1.010 263 I CA -0.166 61.019 61.300 -0.191 0.000 1.098 263 I CB 1.728 39.583 38.000 -0.242 0.000 1.266 263 I HN 0.849 nan 8.210 nan 0.000 0.434 264 D N 4.447 124.650 120.400 -0.329 0.000 2.449 264 D HA 0.149 4.790 4.640 0.002 0.000 0.210 264 D C -0.157 175.933 176.300 -0.350 0.000 1.094 264 D CA 0.451 54.325 54.000 -0.210 0.000 0.846 264 D CB 0.929 41.654 40.800 -0.125 0.000 1.003 264 D HN 0.307 nan 8.370 nan 0.000 0.504 265 V N -1.583 117.900 119.914 -0.717 0.000 2.888 265 V HA 0.724 4.845 4.120 0.002 0.000 0.309 265 V C -1.098 174.558 176.094 -0.731 0.000 1.114 265 V CA -0.984 60.982 62.300 -0.557 0.000 0.940 265 V CB 1.385 32.924 31.823 -0.474 0.000 1.021 265 V HN -0.117 nan 8.190 nan 0.000 0.426 266 F N 1.857 121.824 119.950 0.027 0.000 2.599 266 F HA 0.695 5.223 4.527 0.002 0.000 0.311 266 F C -1.817 174.030 175.800 0.079 0.000 1.076 266 F CA -2.181 55.872 58.000 0.089 0.000 0.937 266 F CB 1.965 41.085 39.000 0.201 0.000 1.282 266 F HN 0.294 nan 8.300 nan 0.000 0.460 267 P HA -0.141 nan 4.420 nan 0.000 0.217 267 P C 0.067 177.461 177.300 0.156 0.000 1.158 267 P CA 1.769 64.957 63.100 0.146 0.000 0.887 267 P CB 0.160 31.933 31.700 0.120 0.000 0.792 268 T N -0.042 114.628 114.554 0.194 0.000 2.881 268 T HA 0.334 4.685 4.350 0.002 0.000 0.290 268 T C -0.889 173.936 174.700 0.209 0.000 1.000 268 T CA -0.632 61.564 62.100 0.160 0.000 0.978 268 T CB 1.407 70.335 68.868 0.099 0.000 0.997 268 T HN -0.125 nan 8.240 nan 0.000 0.443 269 E N 2.803 123.119 120.200 0.194 0.000 2.238 269 E HA 0.439 4.790 4.350 0.002 0.000 0.267 269 E C -2.434 174.250 176.600 0.140 0.000 0.887 269 E CA -2.215 54.310 56.400 0.209 0.000 0.769 269 E CB 1.386 31.242 29.700 0.260 0.000 1.187 269 E HN 0.338 nan 8.360 nan 0.000 0.416 270 P HA -0.112 nan 4.420 nan 0.000 0.263 270 P C -0.007 177.333 177.300 0.067 0.000 1.168 270 P CA 0.351 63.504 63.100 0.088 0.000 0.759 270 P CB 0.613 32.361 31.700 0.079 0.000 0.782 271 A N 2.751 125.604 122.820 0.055 0.000 1.930 271 A HA 0.045 4.366 4.320 0.002 0.000 0.217 271 A C 1.120 178.725 177.584 0.035 0.000 1.175 271 A CA 1.989 54.055 52.037 0.048 0.000 0.627 271 A CB -0.619 18.409 19.000 0.047 0.000 0.815 271 A HN 0.647 nan 8.150 nan 0.000 0.443 272 T N -5.361 109.211 114.554 0.029 0.000 2.838 272 T HA 0.320 4.671 4.350 0.002 0.000 0.292 272 T C 0.261 174.970 174.700 0.014 0.000 1.113 272 T CA -0.124 61.986 62.100 0.016 0.000 1.008 272 T CB 0.717 69.594 68.868 0.014 0.000 1.259 272 T HN 0.207 nan 8.240 nan 0.000 0.520 273 N N 0.036 118.739 118.700 0.006 0.000 2.512 273 N HA -0.031 4.710 4.740 0.002 0.000 0.183 273 N C 1.229 176.745 175.510 0.009 0.000 1.073 273 N CA 0.828 53.880 53.050 0.003 0.000 0.911 273 N CB 0.001 38.486 38.487 -0.003 0.000 0.964 273 N HN 0.662 nan 8.380 nan 0.000 0.447 274 S N -0.538 115.168 115.700 0.011 0.000 2.556 274 S HA 0.125 4.596 4.470 0.002 0.000 0.216 274 S C -0.016 174.595 174.600 0.018 0.000 0.970 274 S CA -0.178 58.029 58.200 0.012 0.000 0.912 274 S CB 0.395 63.600 63.200 0.008 0.000 0.790 274 S HN 0.118 nan 8.310 nan 0.000 0.504 275 D N 3.909 124.324 120.400 0.024 0.000 2.210 275 D HA 0.346 4.987 4.640 0.002 0.000 0.249 275 D C -2.466 173.861 176.300 0.045 0.000 1.062 275 D CA -1.242 52.776 54.000 0.031 0.000 0.891 275 D CB 1.187 42.007 40.800 0.034 0.000 1.186 275 D HN 0.168 nan 8.370 nan 0.000 0.432 276 P HA 0.211 nan 4.420 nan 0.000 0.278 276 P C -0.874 176.478 177.300 0.086 0.000 1.238 276 P CA -0.494 62.638 63.100 0.053 0.000 0.794 276 P CB 0.633 32.343 31.700 0.017 0.000 0.955 277 F N 2.170 122.079 119.950 -0.069 0.000 2.415 277 F HA 0.470 4.998 4.527 0.002 0.000 0.348 277 F C -0.654 175.080 175.800 -0.109 0.000 1.119 277 F CA -0.001 57.929 58.000 -0.116 0.000 1.069 277 F CB 1.139 40.045 39.000 -0.157 0.000 1.124 277 F HN 0.147 nan 8.300 nan 0.000 0.472 278 T N 4.484 118.548 114.554 -0.818 0.000 2.848 278 T HA 0.579 4.930 4.350 0.002 0.000 0.285 278 T C -1.143 173.040 174.700 -0.862 0.000 0.995 278 T CA -0.801 60.905 62.100 -0.657 0.000 0.970 278 T CB 1.398 70.087 68.868 -0.298 0.000 0.976 278 T HN 0.615 nan 8.240 nan 0.000 0.441 279 S N 2.416 117.717 115.700 -0.665 0.000 2.535 279 S HA 0.478 4.949 4.470 0.002 0.000 0.272 279 S C -2.133 172.392 174.600 -0.125 0.000 1.149 279 S CA -1.306 56.684 58.200 -0.350 0.000 0.888 279 S CB 1.713 64.733 63.200 -0.299 0.000 1.110 279 S HN 0.382 nan 8.310 nan 0.000 0.463 280 P HA -0.016 nan 4.420 nan 0.000 0.223 280 P C 1.364 178.782 177.300 0.197 0.000 1.144 280 P CA 0.727 63.867 63.100 0.068 0.000 0.783 280 P CB -0.005 31.755 31.700 0.100 0.000 0.771 281 L N -0.947 120.421 121.223 0.242 0.000 2.362 281 L HA -0.107 4.234 4.340 0.002 0.000 0.219 281 L C 2.538 179.622 176.870 0.357 0.000 1.134 281 L CA 0.811 55.891 54.840 0.401 0.000 0.807 281 L CB -0.888 41.374 42.059 0.338 0.000 0.927 281 L HN 0.040 nan 8.230 nan 0.000 0.447 282 C N -0.049 119.352 119.300 0.168 0.000 2.419 282 C HA -0.097 4.364 4.460 0.002 0.000 0.281 282 C C 2.393 177.401 174.990 0.030 0.000 1.336 282 C CA 0.314 59.396 59.018 0.106 0.000 1.770 282 C CB -0.725 27.025 27.740 0.018 0.000 1.929 282 C HN 0.495 nan 8.230 nan 0.000 0.509 283 E N 0.269 120.418 120.200 -0.085 0.000 2.478 283 E HA 0.019 4.370 4.350 0.002 0.000 0.198 283 E C -0.160 176.178 176.600 -0.437 0.000 1.046 283 E CA 0.510 56.735 56.400 -0.292 0.000 0.870 283 E CB -0.203 29.242 29.700 -0.424 0.000 0.818 283 E HN 0.652 nan 8.360 nan 0.000 0.527 284 F N 1.051 121.026 119.950 0.043 0.000 2.388 284 F HA 0.221 4.749 4.527 0.002 0.000 0.358 284 F C 1.266 177.095 175.800 0.048 0.000 1.122 284 F CA -0.823 57.203 58.000 0.044 0.000 1.056 284 F CB 1.202 40.231 39.000 0.048 0.000 1.155 284 F HN -0.290 nan 8.300 nan 0.000 0.461 285 D N 1.181 121.684 120.400 0.171 0.000 2.269 285 D HA -0.125 4.516 4.640 0.002 0.000 0.208 285 D C 1.545 177.918 176.300 0.122 0.000 0.963 285 D CA 0.944 55.016 54.000 0.119 0.000 0.864 285 D CB -0.024 40.822 40.800 0.076 0.000 0.936 285 D HN 0.483 nan 8.370 nan 0.000 0.505 286 N N 0.443 119.234 118.700 0.152 0.000 2.370 286 N HA -0.039 4.702 4.740 0.002 0.000 0.198 286 N C -0.200 175.368 175.510 0.096 0.000 1.156 286 N CA 0.022 53.136 53.050 0.107 0.000 0.839 286 N CB 0.308 38.852 38.487 0.095 0.000 0.989 286 N HN -0.106 nan 8.380 nan 0.000 0.468 287 V N 1.442 121.436 119.914 0.135 0.000 2.459 287 V HA 0.342 4.463 4.120 0.002 0.000 0.295 287 V C 0.175 176.338 176.094 0.114 0.000 1.029 287 V CA -0.872 61.495 62.300 0.113 0.000 0.874 287 V CB 1.932 33.844 31.823 0.148 0.000 0.985 287 V HN 0.111 nan 8.190 nan 0.000 0.438 288 L N 6.083 127.357 121.223 0.086 0.000 2.290 288 L HA 0.495 4.835 4.340 0.002 0.000 0.284 288 L C -0.578 176.359 176.870 0.112 0.000 1.078 288 L CA -0.090 54.800 54.840 0.083 0.000 0.815 288 L CB 0.793 42.885 42.059 0.054 0.000 1.162 288 L HN 0.423 nan 8.230 nan 0.000 0.435 289 L N 3.892 125.198 121.223 0.137 0.000 2.343 289 L HA 0.527 4.868 4.340 0.002 0.000 0.278 289 L C -0.062 176.873 176.870 0.109 0.000 0.996 289 L CA -0.447 54.518 54.840 0.209 0.000 0.831 289 L CB 1.885 44.112 42.059 0.280 0.000 1.232 289 L HN 0.596 nan 8.230 nan 0.000 0.413 290 T N -0.463 114.164 114.554 0.123 0.000 2.887 290 T HA 0.535 4.886 4.350 0.002 0.000 0.288 290 T C -2.656 172.086 174.700 0.071 0.000 1.021 290 T CA -2.259 59.872 62.100 0.052 0.000 1.000 290 T CB 2.101 70.996 68.868 0.046 0.000 1.034 290 T HN 0.292 nan 8.240 nan 0.000 0.467 291 P HA 0.200 nan 4.420 nan 0.000 0.220 291 P C -0.019 177.368 177.300 0.145 0.000 1.806 291 P CA 0.025 63.119 63.100 -0.009 0.000 0.976 291 P CB -1.254 30.392 31.700 -0.090 0.000 1.952 292 H N 1.701 120.816 119.070 0.076 0.000 2.677 292 H HA -0.172 4.385 4.556 0.002 0.000 0.321 292 H C 0.237 175.585 175.328 0.034 0.000 1.171 292 H CA -0.146 55.938 56.048 0.060 0.000 1.139 292 H CB -0.934 28.872 29.762 0.074 0.000 1.515 292 H HN 0.290 nan 8.280 nan 0.000 0.423 293 I N -3.168 117.505 120.570 0.172 0.000 3.974 293 I HA 0.375 4.546 4.170 0.002 0.000 0.334 293 I C 2.090 178.265 176.117 0.097 0.000 1.437 293 I CA 0.439 61.807 61.300 0.113 0.000 1.113 293 I CB 0.131 38.170 38.000 0.067 0.000 1.063 293 I HN 0.252 nan 8.210 nan 0.000 0.400 294 G N 1.743 110.606 108.800 0.105 0.000 2.547 294 G HA2 -0.223 3.738 3.960 0.002 0.000 0.221 294 G HA3 -0.223 3.738 3.960 0.002 0.000 0.221 294 G C 1.380 176.330 174.900 0.083 0.000 1.140 294 G CA 0.951 46.100 45.100 0.082 0.000 0.760 294 G HN 0.622 nan 8.290 nan 0.000 0.583 295 G N -0.771 108.088 108.800 0.099 0.000 3.502 295 G HA2 0.372 4.333 3.960 0.002 0.000 0.267 295 G HA3 0.372 4.333 3.960 0.002 0.000 0.267 295 G C 0.292 175.228 174.900 0.059 0.000 1.090 295 G CA 0.136 45.280 45.100 0.073 0.000 0.795 295 G HN 0.252 nan 8.290 nan 0.000 0.535 296 S N 1.553 117.291 115.700 0.062 0.000 3.170 296 S HA 0.458 4.929 4.470 0.002 0.000 0.257 296 S C 0.327 174.954 174.600 0.046 0.000 1.284 296 S CA -0.387 57.843 58.200 0.051 0.000 0.973 296 S CB 0.259 63.489 63.200 0.051 0.000 1.330 296 S HN 0.574 nan 8.310 nan 0.000 0.493 297 T N -0.477 114.103 114.554 0.043 0.000 2.887 297 T HA 0.403 4.754 4.350 0.002 0.000 0.292 297 T C 0.657 175.386 174.700 0.049 0.000 1.087 297 T CA -0.838 61.287 62.100 0.041 0.000 1.009 297 T CB 1.209 70.095 68.868 0.030 0.000 1.203 297 T HN 0.059 nan 8.240 nan 0.000 0.518 298 Q N 0.107 119.943 119.800 0.059 0.000 2.297 298 Q HA -0.006 4.335 4.340 0.002 0.000 0.204 298 Q C 1.674 177.684 176.000 0.017 0.000 0.962 298 Q CA 1.301 57.160 55.803 0.094 0.000 0.879 298 Q CB -0.196 28.623 28.738 0.135 0.000 0.947 298 Q HN 0.744 nan 8.270 nan 0.000 0.462 299 E N 0.903 121.099 120.200 -0.006 0.000 2.072 299 E HA -0.070 4.280 4.350 0.002 0.000 0.191 299 E C 1.868 178.427 176.600 -0.070 0.000 0.985 299 E CA 1.208 57.577 56.400 -0.052 0.000 0.801 299 E CB -0.329 29.356 29.700 -0.025 0.000 0.750 299 E HN 0.340 nan 8.360 nan 0.000 0.452 300 A N 0.850 123.654 122.820 -0.027 0.000 1.902 300 A HA -0.231 4.090 4.320 0.002 0.000 0.217 300 A C 2.047 179.618 177.584 -0.020 0.000 1.181 300 A CA 1.335 53.363 52.037 -0.015 0.000 0.623 300 A CB -0.408 18.600 19.000 0.014 0.000 0.818 300 A HN 0.106 nan 8.150 nan 0.000 0.443 301 Q N -0.585 119.213 119.800 -0.004 0.000 2.124 301 Q HA -0.201 4.140 4.340 0.002 0.000 0.202 301 Q C 1.974 177.928 176.000 -0.078 0.000 0.977 301 Q CA 1.800 57.630 55.803 0.045 0.000 0.850 301 Q CB -0.313 28.529 28.738 0.174 0.000 0.901 301 Q HN 0.928 nan 8.270 nan 0.000 0.429 302 E N 0.769 120.732 120.200 -0.395 0.000 2.047 302 E HA -0.160 4.191 4.350 0.002 0.000 0.191 302 E C 1.461 177.925 176.600 -0.225 0.000 0.987 302 E CA 1.166 57.173 56.400 -0.654 0.000 0.799 302 E CB 0.024 29.259 29.700 -0.775 0.000 0.752 302 E HN 0.438 nan 8.360 nan 0.000 0.449 303 N N 0.226 118.841 118.700 -0.140 0.000 2.120 303 N HA -0.148 4.593 4.740 0.002 0.000 0.188 303 N C 1.930 177.417 175.510 -0.037 0.000 1.024 303 N CA 1.395 54.402 53.050 -0.072 0.000 0.852 303 N CB -0.104 38.351 38.487 -0.053 0.000 1.003 303 N HN 0.187 nan 8.380 nan 0.000 0.424 304 I N 0.737 121.301 120.570 -0.011 0.000 2.179 304 I HA -0.191 3.980 4.170 0.002 0.000 0.242 304 I C 2.585 178.747 176.117 0.076 0.000 1.088 304 I CA 1.181 62.493 61.300 0.020 0.000 1.357 304 I CB -0.664 37.377 38.000 0.069 0.000 1.051 304 I HN 0.234 nan 8.210 nan 0.000 0.409 305 G N 1.030 109.937 108.800 0.178 0.000 2.446 305 G HA2 -0.210 3.751 3.960 0.002 0.000 0.217 305 G HA3 -0.210 3.751 3.960 0.002 0.000 0.217 305 G C 1.696 176.709 174.900 0.189 0.000 1.168 305 G CA 0.615 45.914 45.100 0.331 0.000 0.771 305 G HN 0.257 nan 8.290 nan 0.000 0.551 306 L N -0.086 121.172 121.223 0.058 0.000 2.012 306 L HA -0.103 4.238 4.340 0.002 0.000 0.210 306 L C 2.832 179.680 176.870 -0.037 0.000 1.073 306 L CA 1.655 56.498 54.840 0.004 0.000 0.748 306 L CB -0.458 41.586 42.059 -0.025 0.000 0.891 306 L HN 0.315 nan 8.230 nan 0.000 0.431 307 E N -0.029 120.133 120.200 -0.064 0.000 2.017 307 E HA -0.193 4.158 4.350 0.002 0.000 0.193 307 E C 2.193 178.679 176.600 -0.190 0.000 0.997 307 E CA 1.753 58.088 56.400 -0.108 0.000 0.804 307 E CB 0.120 29.763 29.700 -0.094 0.000 0.757 307 E HN 0.264 nan 8.360 nan 0.000 0.448 308 V N 1.110 120.840 119.914 -0.306 0.000 2.379 308 V HA -0.183 3.938 4.120 0.002 0.000 0.245 308 V C 2.429 178.291 176.094 -0.387 0.000 1.044 308 V CA 1.523 63.498 62.300 -0.542 0.000 1.036 308 V CB -0.738 30.362 31.823 -1.205 0.000 0.664 308 V HN 0.350 nan 8.190 nan 0.000 0.453 309 A N 1.007 123.759 122.820 -0.114 0.000 1.883 309 A HA -0.159 4.162 4.320 0.002 0.000 0.217 309 A C 2.433 179.956 177.584 -0.100 0.000 1.186 309 A CA 2.157 54.223 52.037 0.048 0.000 0.624 309 A CB -1.345 17.728 19.000 0.122 0.000 0.822 309 A HN 0.533 nan 8.150 nan 0.000 0.444 310 G N -0.627 108.105 108.800 -0.114 0.000 2.450 310 G HA2 -0.238 3.723 3.960 0.002 0.000 0.220 310 G HA3 -0.238 3.723 3.960 0.002 0.000 0.220 310 G C 1.669 176.452 174.900 -0.194 0.000 1.130 310 G CA 1.139 46.165 45.100 -0.124 0.000 0.760 310 G HN 0.596 nan 8.290 nan 0.000 0.557 311 K N -0.281 119.936 120.400 -0.306 0.000 2.103 311 K HA 0.155 4.476 4.320 0.002 0.000 0.204 311 K C 2.430 178.669 176.600 -0.601 0.000 1.052 311 K CA 0.480 56.432 56.287 -0.558 0.000 0.945 311 K CB -0.177 31.831 32.500 -0.821 0.000 0.722 311 K HN 0.278 nan 8.250 nan 0.000 0.443 312 L N 0.542 121.543 121.223 -0.371 0.000 2.156 312 L HA -0.110 4.231 4.340 0.002 0.000 0.208 312 L C 2.231 178.960 176.870 -0.235 0.000 1.095 312 L CA 0.839 55.547 54.840 -0.220 0.000 0.770 312 L CB -0.341 41.645 42.059 -0.123 0.000 0.914 312 L HN 0.142 nan 8.230 nan 0.000 0.439 313 I N 0.094 120.540 120.570 -0.208 0.000 2.163 313 I HA -0.285 3.885 4.170 0.002 0.000 0.240 313 I C 2.524 178.638 176.117 -0.005 0.000 1.081 313 I CA 1.425 62.654 61.300 -0.119 0.000 1.353 313 I CB -0.218 37.754 38.000 -0.047 0.000 1.054 313 I HN 0.139 nan 8.210 nan 0.000 0.407 314 K N -0.170 120.212 120.400 -0.030 0.000 2.113 314 K HA -0.267 4.054 4.320 0.002 0.000 0.208 314 K C 2.182 178.837 176.600 0.092 0.000 1.047 314 K CA 1.857 58.154 56.287 0.018 0.000 0.928 314 K CB -0.402 32.081 32.500 -0.029 0.000 0.716 314 K HN 0.265 nan 8.250 nan 0.000 0.446 315 Y N 1.218 121.493 120.300 -0.041 0.000 2.163 315 Y HA -0.222 4.329 4.550 0.001 0.000 0.288 315 Y C 2.678 178.683 175.900 0.176 0.000 1.136 315 Y CA 1.529 59.687 58.100 0.098 0.000 1.147 315 Y CB -0.595 37.971 38.460 0.177 0.000 0.987 315 Y HN -0.017 nan 8.280 nan 0.000 0.509 316 S N -0.196 115.571 115.700 0.111 0.000 2.353 316 S HA -0.213 4.258 4.470 0.002 0.000 0.222 316 S C 1.764 176.437 174.600 0.122 0.000 1.035 316 S CA 2.050 60.329 58.200 0.132 0.000 1.025 316 S CB -0.526 62.729 63.200 0.093 0.000 0.902 316 S HN 0.607 nan 8.310 nan 0.000 0.440 317 D N 0.746 121.242 120.400 0.160 0.000 2.137 317 D HA 0.009 4.650 4.640 0.002 0.000 0.202 317 D C 1.599 178.026 176.300 0.212 0.000 0.970 317 D CA 1.265 55.385 54.000 0.201 0.000 0.837 317 D CB -0.234 40.672 40.800 0.177 0.000 0.981 317 D HN 0.816 nan 8.370 nan 0.000 0.475 318 N N -2.227 116.562 118.700 0.149 0.000 2.082 318 N HA 0.105 4.846 4.740 0.002 0.000 0.228 318 N C 1.045 176.610 175.510 0.092 0.000 1.341 318 N CA 0.600 53.754 53.050 0.173 0.000 0.873 318 N CB 1.736 40.341 38.487 0.198 0.000 1.137 318 N HN 0.096 nan 8.380 nan 0.000 0.505 319 G N 1.235 110.063 108.800 0.047 0.000 2.141 319 G HA2 -0.304 3.657 3.960 0.002 0.000 0.242 319 G HA3 -0.304 3.657 3.960 0.002 0.000 0.242 319 G C -0.161 174.964 174.900 0.376 0.000 0.982 319 G CA 0.356 45.513 45.100 0.094 0.000 0.662 319 G HN 0.516 nan 8.290 nan 0.000 0.527 320 S N 0.512 116.398 115.700 0.310 0.000 2.516 320 S HA 0.482 4.953 4.470 0.002 0.000 0.282 320 S C 1.515 176.393 174.600 0.463 0.000 1.286 320 S CA 1.163 59.549 58.200 0.311 0.000 1.066 320 S CB 0.579 63.884 63.200 0.175 0.000 0.884 320 S HN 1.154 nan 8.310 nan 0.000 0.491 321 T N 3.552 118.354 114.554 0.413 0.000 3.174 321 T HA 0.284 4.635 4.350 0.002 0.000 0.269 321 T C 0.251 175.130 174.700 0.298 0.000 1.017 321 T CA -0.528 61.780 62.100 0.347 0.000 0.899 321 T CB -0.247 68.717 68.868 0.158 0.000 1.077 321 T HN 0.411 nan 8.240 nan 0.000 0.552 322 L N 3.561 124.940 121.223 0.261 0.000 2.601 322 L HA 0.219 4.560 4.340 0.002 0.000 0.277 322 L C 1.214 178.238 176.870 0.256 0.000 1.219 322 L CA 1.785 56.743 54.840 0.197 0.000 0.915 322 L CB 0.082 42.225 42.059 0.139 0.000 1.160 322 L HN 0.765 nan 8.230 nan 0.000 0.494 323 S N 1.606 117.416 115.700 0.184 0.000 2.765 323 S HA -0.201 4.270 4.470 0.002 0.000 0.266 323 S C 0.487 175.170 174.600 0.139 0.000 1.302 323 S CA 0.372 58.672 58.200 0.167 0.000 1.274 323 S CB -2.182 61.122 63.200 0.173 0.000 1.559 323 S HN 1.567 nan 8.310 nan 0.000 0.658 324 A N 0.671 123.517 122.820 0.043 0.000 2.520 324 A HA 0.606 4.927 4.320 0.002 0.000 0.235 324 A C 1.312 178.786 177.584 -0.184 0.000 1.065 324 A CA 0.520 52.328 52.037 -0.381 0.000 0.764 324 A CB 0.536 19.186 19.000 -0.582 0.000 1.002 324 A HN 1.173 nan 8.150 nan 0.000 0.502 325 V N 1.707 121.480 119.914 -0.234 0.000 3.471 325 V HA -0.013 4.108 4.120 0.002 0.000 0.258 325 V C 1.156 177.196 176.094 -0.090 0.000 1.192 325 V CA 1.585 63.812 62.300 -0.122 0.000 1.116 325 V CB -0.513 31.237 31.823 -0.121 0.000 0.792 325 V HN 1.046 nan 8.190 nan 0.000 0.459 326 N N -1.558 117.085 118.700 -0.095 0.000 2.305 326 N HA 0.181 4.921 4.740 0.002 0.000 0.248 326 N C -0.786 174.747 175.510 0.039 0.000 1.290 326 N CA -0.192 52.837 53.050 -0.035 0.000 0.873 326 N CB 0.509 38.970 38.487 -0.043 0.000 1.261 326 N HN 0.293 nan 8.380 nan 0.000 0.504 327 F N 0.664 120.490 119.950 -0.207 0.000 2.619 327 F HA 0.552 5.080 4.527 0.002 0.000 0.308 327 F C -2.391 173.324 175.800 -0.142 0.000 1.097 327 F CA -1.826 56.041 58.000 -0.221 0.000 0.953 327 F CB 2.062 40.849 39.000 -0.355 0.000 1.287 327 F HN -0.229 nan 8.300 nan 0.000 0.446 328 P HA 0.068 nan 4.420 nan 0.000 0.265 328 P C -1.326 176.064 177.300 0.150 0.000 1.193 328 P CA 0.166 63.266 63.100 -0.001 0.000 0.765 328 P CB 0.381 32.057 31.700 -0.039 0.000 0.823 329 E N 1.531 121.795 120.200 0.107 0.000 2.105 329 E HA 0.317 4.667 4.350 0.002 0.000 0.285 329 E C -0.721 175.860 176.600 -0.031 0.000 1.055 329 E CA -0.499 55.962 56.400 0.101 0.000 0.843 329 E CB 0.689 30.447 29.700 0.097 0.000 1.067 329 E HN 0.143 nan 8.360 nan 0.000 0.398 330 V N 2.420 122.317 119.914 -0.027 0.000 2.709 330 V HA 0.474 4.595 4.120 0.002 0.000 0.308 330 V C -0.450 175.556 176.094 -0.147 0.000 1.062 330 V CA -0.693 61.340 62.300 -0.444 0.000 0.901 330 V CB 2.037 33.632 31.823 -0.380 0.000 1.003 330 V HN 0.588 nan 8.190 nan 0.000 0.425 331 S N 4.853 120.428 115.700 -0.207 0.000 2.668 331 S HA 0.725 5.196 4.470 0.002 0.000 0.277 331 S C -1.804 172.903 174.600 0.178 0.000 1.170 331 S CA -0.429 57.805 58.200 0.058 0.000 0.994 331 S CB 1.442 64.709 63.200 0.111 0.000 1.051 331 S HN 0.618 nan 8.310 nan 0.000 0.484 332 L N 5.537 126.847 121.223 0.144 0.000 2.333 332 L HA 0.727 5.068 4.340 0.002 0.000 0.280 332 L C -2.379 174.526 176.870 0.059 0.000 1.004 332 L CA -1.683 53.253 54.840 0.161 0.000 0.820 332 L CB 1.242 43.383 42.059 0.136 0.000 1.247 332 L HN 0.528 nan 8.230 nan 0.000 0.416 333 P HA 0.122 nan 4.420 nan 0.000 0.266 333 P C -0.996 176.112 177.300 -0.320 0.000 1.193 333 P CA 0.067 63.068 63.100 -0.165 0.000 0.770 333 P CB 0.291 31.850 31.700 -0.234 0.000 0.836 334 L N 3.737 124.792 121.223 -0.281 0.000 2.319 334 L HA 0.263 4.604 4.340 0.002 0.000 0.280 334 L C 0.879 177.558 176.870 -0.318 0.000 1.099 334 L CA -0.037 54.699 54.840 -0.174 0.000 0.828 334 L CB 0.220 42.229 42.059 -0.083 0.000 1.150 334 L HN 0.497 nan 8.230 nan 0.000 0.442 335 H N 2.574 121.689 119.070 0.076 0.000 2.907 335 H HA 0.279 4.836 4.556 0.002 0.000 0.233 335 H C 0.766 176.121 175.328 0.044 0.000 1.285 335 H CA 0.171 56.244 56.048 0.043 0.000 0.981 335 H CB 0.807 30.594 29.762 0.041 0.000 2.255 335 H HN 0.878 nan 8.280 nan 0.000 0.601 336 G N 0.495 109.362 108.800 0.111 0.000 2.692 336 G HA2 0.034 3.994 3.960 0.002 0.000 0.248 336 G HA3 0.034 3.994 3.960 0.002 0.000 0.248 336 G C 0.552 175.561 174.900 0.182 0.000 1.340 336 G CA 0.287 45.434 45.100 0.079 0.000 0.896 336 G HN 1.143 nan 8.290 nan 0.000 0.570 337 G N -1.415 107.469 108.800 0.139 0.000 2.698 337 G HA2 0.178 4.139 3.960 0.002 0.000 0.233 337 G HA3 0.178 4.139 3.960 0.002 0.000 0.233 337 G C 0.030 175.067 174.900 0.229 0.000 1.352 337 G CA 0.677 45.860 45.100 0.138 0.000 0.879 337 G HN 1.432 nan 8.290 nan 0.000 0.567 338 R N 0.120 120.696 120.500 0.126 0.000 2.536 338 R HA 0.679 5.020 4.340 0.002 0.000 0.279 338 R C 0.534 176.770 176.300 -0.107 0.000 1.001 338 R CA -0.655 55.488 56.100 0.072 0.000 1.027 338 R CB 1.434 31.752 30.300 0.030 0.000 1.096 338 R HN 0.808 nan 8.270 nan 0.000 0.502 339 R N 1.835 122.101 120.500 -0.389 0.000 2.575 339 R HA 0.507 4.848 4.340 0.002 0.000 0.293 339 R C -1.123 174.990 176.300 -0.312 0.000 0.983 339 R CA -0.494 55.309 56.100 -0.497 0.000 0.887 339 R CB 1.029 30.701 30.300 -1.046 0.000 1.184 339 R HN 0.450 nan 8.270 nan 0.000 0.445 343 I N 5.390 125.999 120.570 0.065 0.000 2.474 343 I HA 0.454 4.625 4.170 0.002 0.000 0.294 343 I C -0.637 175.429 176.117 -0.085 0.000 1.005 343 I CA -0.487 60.845 61.300 0.054 0.000 1.113 343 I CB 1.457 39.523 38.000 0.110 0.000 1.289 343 I HN 0.776 nan 8.210 nan 0.000 0.436 344 H N 2.008 121.048 119.070 -0.050 0.000 3.037 344 H HA 0.440 4.997 4.556 0.002 0.000 0.336 344 H C -1.590 173.730 175.328 -0.012 0.000 1.323 344 H CA -1.148 54.885 56.048 -0.025 0.000 1.159 344 H CB 0.638 30.464 29.762 0.106 0.000 1.882 344 H HN 0.404 nan 8.280 nan 0.000 0.535 345 E N 0.857 121.143 120.200 0.142 0.000 2.344 345 E HA 0.001 4.352 4.350 0.002 0.000 0.270 345 E C -0.308 176.397 176.600 0.174 0.000 1.021 345 E CA -0.321 56.128 56.400 0.083 0.000 0.887 345 E CB 0.598 30.335 29.700 0.062 0.000 0.997 345 E HN 0.484 nan 8.360 nan 0.000 0.429 346 N N 4.138 122.886 118.700 0.080 0.000 2.421 346 N HA 0.016 4.757 4.740 0.002 0.000 0.260 346 N C -0.987 174.576 175.510 0.089 0.000 1.173 346 N CA -0.236 52.877 53.050 0.105 0.000 0.960 346 N CB 0.189 38.691 38.487 0.025 0.000 1.273 346 N HN 0.388 nan 8.380 nan 0.000 0.497 347 R N 2.271 122.838 120.500 0.111 0.000 2.626 347 R HA 0.513 4.854 4.340 0.002 0.000 0.274 347 R C -3.059 173.272 176.300 0.052 0.000 1.031 347 R CA -1.633 54.505 56.100 0.064 0.000 0.898 347 R CB 0.270 30.602 30.300 0.053 0.000 1.222 347 R HN 0.206 nan 8.270 nan 0.000 0.455 348 P HA 0.072 nan 4.420 nan 0.000 0.266 348 P C 0.675 177.979 177.300 0.007 0.000 1.193 348 P CA 1.363 64.477 63.100 0.022 0.000 0.770 348 P CB 0.603 32.313 31.700 0.016 0.000 0.836 349 G N 0.240 109.037 108.800 -0.004 0.000 2.217 349 G HA2 -0.290 3.671 3.960 0.002 0.000 0.246 349 G HA3 -0.290 3.671 3.960 0.002 0.000 0.246 349 G C 0.961 175.830 174.900 -0.053 0.000 0.990 349 G CA 0.180 45.267 45.100 -0.022 0.000 0.627 349 G HN 0.409 nan 8.290 nan 0.000 0.522 350 V N 0.540 120.408 119.914 -0.077 0.000 2.307 350 V HA -0.053 4.067 4.120 0.002 0.000 0.245 350 V C 2.636 178.615 176.094 -0.192 0.000 1.045 350 V CA 2.230 64.425 62.300 -0.176 0.000 1.024 350 V CB -0.396 31.226 31.823 -0.334 0.000 0.651 350 V HN 0.401 nan 8.190 nan 0.000 0.449 351 L N -0.285 120.865 121.223 -0.121 0.000 2.141 351 L HA -0.109 4.232 4.340 0.002 0.000 0.209 351 L C 2.449 179.292 176.870 -0.046 0.000 1.094 351 L CA 2.165 56.965 54.840 -0.067 0.000 0.763 351 L CB -0.892 41.168 42.059 0.001 0.000 0.908 351 L HN 0.300 nan 8.230 nan 0.000 0.437 352 T N -0.605 113.924 114.554 -0.042 0.000 2.746 352 T HA -0.150 4.201 4.350 0.002 0.000 0.267 352 T C 1.837 176.506 174.700 -0.051 0.000 1.039 352 T CA 1.309 63.390 62.100 -0.032 0.000 1.142 352 T CB -0.262 68.592 68.868 -0.024 0.000 0.866 352 T HN 0.515 nan 8.240 nan 0.000 0.444 353 A N 0.556 123.328 122.820 -0.080 0.000 1.969 353 A HA 0.096 4.417 4.320 0.002 0.000 0.218 353 A C 2.233 179.732 177.584 -0.143 0.000 1.169 353 A CA 0.987 52.962 52.037 -0.104 0.000 0.635 353 A CB -0.610 18.323 19.000 -0.112 0.000 0.810 353 A HN 0.475 nan 8.150 nan 0.000 0.445 354 L N -0.505 120.626 121.223 -0.154 0.000 2.005 354 L HA -0.189 4.152 4.340 0.002 0.000 0.207 354 L C 2.286 179.124 176.870 -0.053 0.000 1.072 354 L CA 1.706 56.452 54.840 -0.157 0.000 0.744 354 L CB -0.566 41.423 42.059 -0.116 0.000 0.895 354 L HN 0.470 nan 8.230 nan 0.000 0.433 355 N N -0.503 118.217 118.700 0.034 0.000 2.309 355 N HA -0.201 4.540 4.740 0.002 0.000 0.182 355 N C 1.714 177.263 175.510 0.065 0.000 1.018 355 N CA 0.643 53.766 53.050 0.121 0.000 0.876 355 N CB 0.045 38.578 38.487 0.077 0.000 0.972 355 N HN 0.232 nan 8.380 nan 0.000 0.434 356 K N 0.983 121.370 120.400 -0.021 0.000 2.148 356 K HA 0.018 4.339 4.320 0.002 0.000 0.204 356 K C 1.757 178.297 176.600 -0.100 0.000 1.050 356 K CA 0.636 56.896 56.287 -0.045 0.000 0.942 356 K CB 0.125 32.589 32.500 -0.060 0.000 0.724 356 K HN 0.118 nan 8.250 nan 0.000 0.446 357 I N -0.046 120.391 120.570 -0.221 0.000 2.252 357 I HA -0.259 3.912 4.170 0.002 0.000 0.245 357 I C 1.532 177.426 176.117 -0.371 0.000 1.102 357 I CA 1.142 62.219 61.300 -0.373 0.000 1.385 357 I CB -0.132 37.498 38.000 -0.617 0.000 1.064 357 I HN 0.078 nan 8.210 nan 0.000 0.414 358 F N 0.696 120.630 119.950 -0.027 0.000 2.128 358 F HA -0.080 4.447 4.527 0.002 0.000 0.295 358 F C 2.641 178.433 175.800 -0.013 0.000 1.100 358 F CA 0.999 58.988 58.000 -0.018 0.000 1.260 358 F CB -1.350 37.639 39.000 -0.018 0.000 1.009 358 F HN -0.032 nan 8.300 nan 0.000 0.476 359 A N 0.180 123.090 122.820 0.150 0.000 1.929 359 A HA -0.282 4.039 4.320 0.002 0.000 0.221 359 A C 2.239 179.848 177.584 0.042 0.000 1.211 359 A CA 2.272 54.354 52.037 0.076 0.000 0.657 359 A CB -0.843 18.184 19.000 0.045 0.000 0.827 359 A HN 0.418 nan 8.150 nan 0.000 0.462 360 E N -0.791 119.415 120.200 0.010 0.000 2.072 360 E HA -0.185 4.166 4.350 0.002 0.000 0.191 360 E C 2.066 178.669 176.600 0.005 0.000 0.985 360 E CA 1.302 57.699 56.400 -0.006 0.000 0.801 360 E CB -0.221 29.457 29.700 -0.037 0.000 0.750 360 E HN 0.805 nan 8.360 nan 0.000 0.452 361 Q N -0.656 119.153 119.800 0.016 0.000 2.444 361 Q HA 0.054 4.395 4.340 0.002 0.000 0.206 361 Q C 0.600 176.632 176.000 0.054 0.000 0.948 361 Q CA 0.435 56.258 55.803 0.033 0.000 0.946 361 Q CB 0.515 29.280 28.738 0.044 0.000 1.027 361 Q HN 0.370 nan 8.270 nan 0.000 0.513 362 G N 0.556 109.392 108.800 0.060 0.000 2.225 362 G HA2 -0.223 3.738 3.960 0.002 0.000 0.264 362 G HA3 -0.223 3.738 3.960 0.002 0.000 0.264 362 G C -0.282 174.658 174.900 0.067 0.000 1.060 362 G CA 0.022 45.154 45.100 0.053 0.000 0.833 362 G HN 0.189 nan 8.290 nan 0.000 0.498 363 V N 0.962 120.940 119.914 0.106 0.000 2.417 363 V HA 0.380 4.501 4.120 0.002 0.000 0.291 363 V C 0.693 176.822 176.094 0.059 0.000 1.024 363 V CA -1.163 61.198 62.300 0.102 0.000 0.861 363 V CB 1.754 33.699 31.823 0.203 0.000 0.985 363 V HN 0.495 nan 8.190 nan 0.000 0.436 364 N N 4.467 123.171 118.700 0.005 0.000 2.497 364 N HA 0.276 5.017 4.740 0.002 0.000 0.271 364 N C -0.719 174.733 175.510 -0.098 0.000 1.142 364 N CA -0.366 52.669 53.050 -0.026 0.000 0.965 364 N CB 0.862 39.338 38.487 -0.019 0.000 1.077 364 N HN 0.600 nan 8.380 nan 0.000 0.462 365 I N 3.482 123.987 120.570 -0.109 0.000 2.301 365 I HA 0.093 4.264 4.170 0.002 0.000 0.292 365 I C 1.332 177.393 176.117 -0.093 0.000 1.046 365 I CA -0.370 60.827 61.300 -0.172 0.000 1.282 365 I CB 1.334 39.242 38.000 -0.153 0.000 1.409 365 I HN 0.621 nan 8.210 nan 0.000 0.484 366 A N 5.620 128.388 122.820 -0.086 0.000 1.930 366 A HA 0.464 4.785 4.320 0.002 0.000 0.215 366 A C 1.040 178.617 177.584 -0.012 0.000 1.176 366 A CA 1.193 53.210 52.037 -0.034 0.000 0.632 366 A CB 0.091 19.085 19.000 -0.010 0.000 0.819 366 A HN 0.759 nan 8.150 nan 0.000 0.445 367 A N -1.334 121.474 122.820 -0.019 0.000 2.608 367 A HA 0.627 4.948 4.320 0.002 0.000 0.292 367 A C -1.101 176.479 177.584 -0.005 0.000 1.066 367 A CA -0.013 52.029 52.037 0.009 0.000 0.676 367 A CB 0.826 19.866 19.000 0.065 0.000 1.277 367 A HN 0.803 nan 8.150 nan 0.000 0.413 368 Q N 0.316 120.129 119.800 0.021 0.000 2.438 368 Q HA 0.586 4.927 4.340 0.002 0.000 0.272 368 Q C -2.520 173.547 176.000 0.111 0.000 0.994 368 Q CA -0.734 55.096 55.803 0.045 0.000 0.887 368 Q CB 1.769 30.519 28.738 0.019 0.000 1.432 368 Q HN 1.100 nan 8.270 nan 0.000 0.392 369 Y N 2.837 123.124 120.300 -0.023 0.000 2.322 369 Y HA 0.559 5.110 4.550 0.001 0.000 0.324 369 Y C -2.174 173.713 175.900 -0.022 0.000 1.027 369 Y CA -1.359 56.736 58.100 -0.008 0.000 1.179 369 Y CB 1.639 40.099 38.460 0.000 0.000 1.136 369 Y HN 0.771 nan 8.280 nan 0.000 0.449 370 L N 5.706 127.157 121.223 0.379 0.000 2.317 370 L HA 0.709 5.050 4.340 0.002 0.000 0.281 370 L C -1.150 175.896 176.870 0.293 0.000 1.024 370 L CA -0.216 54.765 54.840 0.235 0.000 0.810 370 L CB 1.621 43.792 42.059 0.186 0.000 1.240 370 L HN 0.697 nan 8.230 nan 0.000 0.427 371 Q N 1.979 121.884 119.800 0.175 0.000 2.421 371 Q HA 0.729 5.070 4.340 0.002 0.000 0.280 371 Q C -1.400 174.646 176.000 0.077 0.000 1.085 371 Q CA -0.456 55.441 55.803 0.157 0.000 0.807 371 Q CB 2.312 31.139 28.738 0.148 0.000 1.405 371 Q HN 0.765 nan 8.270 nan 0.000 0.419 372 T N -0.865 113.719 114.554 0.051 0.000 2.861 372 T HA 0.737 5.088 4.350 0.002 0.000 0.287 372 T C 0.263 174.946 174.700 -0.028 0.000 1.003 372 T CA -0.089 62.005 62.100 -0.009 0.000 0.977 372 T CB 1.298 70.174 68.868 0.013 0.000 0.996 372 T HN 0.652 nan 8.240 nan 0.000 0.448 373 S N 2.806 118.454 115.700 -0.086 0.000 2.298 373 S HA 0.632 5.103 4.470 0.002 0.000 0.245 373 S C 1.916 176.483 174.600 -0.055 0.000 1.230 373 S CA -0.192 57.957 58.200 -0.084 0.000 1.009 373 S CB -0.597 62.512 63.200 -0.152 0.000 1.019 373 S HN 1.169 nan 8.310 nan 0.000 0.459 374 A N 0.684 123.470 122.820 -0.057 0.000 1.824 374 A HA 0.137 4.458 4.320 0.002 0.000 0.215 374 A C 1.452 179.008 177.584 -0.047 0.000 1.244 374 A CA 0.706 52.719 52.037 -0.040 0.000 0.604 374 A CB -1.139 17.840 19.000 -0.035 0.000 0.900 374 A HN 0.777 nan 8.150 nan 0.000 0.455 378 Y N 0.397 120.514 120.300 -0.304 0.000 2.433 378 Y HA 0.738 5.289 4.550 0.002 0.000 0.337 378 Y C -1.472 174.477 175.900 0.081 0.000 1.026 378 Y CA -1.394 56.652 58.100 -0.089 0.000 1.037 378 Y CB 2.175 40.622 38.460 -0.021 0.000 1.245 378 Y HN 0.810 nan 8.280 nan 0.000 0.443 379 V N 7.079 126.897 119.914 -0.160 0.000 2.686 379 V HA 0.726 4.847 4.120 0.002 0.000 0.306 379 V C -1.738 174.163 176.094 -0.321 0.000 1.065 379 V CA -0.611 61.586 62.300 -0.172 0.000 0.894 379 V CB 2.061 33.955 31.823 0.119 0.000 1.004 379 V HN 0.625 nan 8.190 nan 0.000 0.424 380 V N 7.529 127.257 119.914 -0.309 0.000 2.513 380 V HA 0.620 4.741 4.120 0.002 0.000 0.299 380 V C -0.286 175.765 176.094 -0.072 0.000 1.035 380 V CA -0.475 61.705 62.300 -0.200 0.000 0.889 380 V CB 1.753 33.460 31.823 -0.193 0.000 0.988 380 V HN 0.699 nan 8.190 nan 0.000 0.440 381 I N 2.974 123.499 120.570 -0.076 0.000 2.512 381 I HA 0.447 4.618 4.170 0.002 0.000 0.287 381 I C -1.368 174.660 176.117 -0.147 0.000 1.069 381 I CA -0.596 60.646 61.300 -0.097 0.000 1.056 381 I CB 2.238 40.174 38.000 -0.107 0.000 1.229 381 I HN 0.451 nan 8.210 nan 0.000 0.429 382 D N 7.093 127.418 120.400 -0.125 0.000 2.233 382 D HA 0.630 5.271 4.640 0.002 0.000 0.240 382 D C -0.334 175.864 176.300 -0.171 0.000 1.074 382 D CA 0.005 53.941 54.000 -0.106 0.000 0.838 382 D CB 1.915 42.714 40.800 -0.001 0.000 1.124 382 D HN 0.496 nan 8.370 nan 0.000 0.475 383 I N -2.211 118.252 120.570 -0.179 0.000 3.002 383 I HA 0.567 4.738 4.170 0.002 0.000 0.310 383 I C -0.689 175.381 176.117 -0.078 0.000 1.087 383 I CA -0.987 60.187 61.300 -0.209 0.000 1.017 383 I CB 2.434 40.219 38.000 -0.357 0.000 1.226 383 I HN -0.025 nan 8.210 nan 0.000 0.443 384 E N 3.355 123.520 120.200 -0.059 0.000 2.101 384 E HA 0.732 5.083 4.350 0.002 0.000 0.260 384 E C -0.869 175.733 176.600 0.005 0.000 0.897 384 E CA -0.595 55.798 56.400 -0.010 0.000 0.744 384 E CB 1.632 31.327 29.700 -0.008 0.000 1.140 384 E HN 0.817 nan 8.360 nan 0.000 0.419 385 A N 3.115 125.949 122.820 0.023 0.000 2.583 385 A HA 0.273 4.594 4.320 0.002 0.000 0.292 385 A C -1.367 176.246 177.584 0.047 0.000 1.045 385 A CA -1.079 50.982 52.037 0.040 0.000 0.672 385 A CB 1.100 20.135 19.000 0.058 0.000 1.283 385 A HN 0.609 nan 8.150 nan 0.000 0.419 386 D N 0.611 121.039 120.400 0.047 0.000 2.411 386 D HA 0.152 4.793 4.640 0.002 0.000 0.251 386 D C 0.535 176.867 176.300 0.053 0.000 1.201 386 D CA -0.260 53.767 54.000 0.046 0.000 0.996 386 D CB 0.719 41.541 40.800 0.037 0.000 1.101 386 D HN 0.463 nan 8.370 nan 0.000 0.504 387 E N 0.302 120.532 120.200 0.050 0.000 2.045 387 E HA -0.246 4.105 4.350 0.002 0.000 0.212 387 E C 1.404 178.034 176.600 0.050 0.000 1.039 387 E CA 1.838 58.269 56.400 0.052 0.000 0.860 387 E CB -0.393 29.334 29.700 0.045 0.000 0.776 387 E HN 0.500 nan 8.360 nan 0.000 0.467 388 D N -0.089 120.336 120.400 0.043 0.000 2.160 388 D HA -0.178 4.462 4.640 0.002 0.000 0.189 388 D C 2.080 178.406 176.300 0.045 0.000 1.003 388 D CA 1.478 55.502 54.000 0.039 0.000 0.846 388 D CB -0.534 40.286 40.800 0.032 0.000 0.949 388 D HN 0.056 nan 8.370 nan 0.000 0.446 389 V N 0.712 120.657 119.914 0.052 0.000 2.358 389 V HA -0.208 3.913 4.120 0.002 0.000 0.246 389 V C 2.387 178.533 176.094 0.086 0.000 1.047 389 V CA 1.784 64.121 62.300 0.062 0.000 1.035 389 V CB -0.726 31.138 31.823 0.068 0.000 0.658 389 V HN 0.251 nan 8.190 nan 0.000 0.452 390 A N -0.538 122.340 122.820 0.096 0.000 1.972 390 A HA -0.243 4.078 4.320 0.002 0.000 0.219 390 A C 2.156 179.799 177.584 0.099 0.000 1.169 390 A CA 1.985 54.096 52.037 0.124 0.000 0.635 390 A CB -0.411 18.648 19.000 0.098 0.000 0.810 390 A HN 0.570 nan 8.150 nan 0.000 0.446 391 E N -0.272 119.970 120.200 0.070 0.000 2.072 391 E HA -0.145 4.206 4.350 0.002 0.000 0.190 391 E C 2.008 178.633 176.600 0.041 0.000 0.982 391 E CA 1.472 57.905 56.400 0.055 0.000 0.803 391 E CB -0.096 29.632 29.700 0.046 0.000 0.755 391 E HN 0.523 nan 8.360 nan 0.000 0.453 392 K N -0.161 120.259 120.400 0.033 0.000 2.097 392 K HA -0.091 4.230 4.320 0.002 0.000 0.206 392 K C 1.834 178.427 176.600 -0.011 0.000 1.049 392 K CA 1.250 57.544 56.287 0.011 0.000 0.933 392 K CB -0.244 32.261 32.500 0.008 0.000 0.717 392 K HN 0.177 nan 8.250 nan 0.000 0.442 393 A N 0.638 123.458 122.820 -0.001 0.000 1.902 393 A HA -0.149 4.172 4.320 0.002 0.000 0.217 393 A C 2.049 179.606 177.584 -0.046 0.000 1.181 393 A CA 1.528 53.523 52.037 -0.071 0.000 0.623 393 A CB -0.730 18.287 19.000 0.029 0.000 0.818 393 A HN 0.360 nan 8.150 nan 0.000 0.443 394 L N -0.139 121.108 121.223 0.039 0.000 1.989 394 L HA -0.256 4.085 4.340 0.002 0.000 0.211 394 L C 2.498 179.390 176.870 0.037 0.000 1.071 394 L CA 2.718 57.594 54.840 0.060 0.000 0.749 394 L CB -0.840 41.264 42.059 0.075 0.000 0.890 394 L HN 0.591 nan 8.230 nan 0.000 0.431 395 Q N -0.272 119.541 119.800 0.022 0.000 2.156 395 Q HA -0.201 4.140 4.340 0.002 0.000 0.211 395 Q C 1.098 177.096 176.000 -0.003 0.000 0.995 395 Q CA 1.461 57.272 55.803 0.013 0.000 0.877 395 Q CB -0.252 28.489 28.738 0.005 0.000 0.920 395 Q HN 0.693 nan 8.270 nan 0.000 0.416 399 A N 1.372 124.224 122.820 0.054 0.000 2.251 399 A HA 0.280 4.601 4.320 0.002 0.000 0.209 399 A C 0.760 178.361 177.584 0.028 0.000 1.187 399 A CA -0.080 51.975 52.037 0.030 0.000 0.823 399 A CB -0.334 18.669 19.000 0.005 0.000 0.846 399 A HN 0.146 nan 8.150 nan 0.000 0.486 400 I N 1.754 122.351 120.570 0.043 0.000 2.710 400 I HA 0.075 4.246 4.170 0.002 0.000 0.286 400 I C -2.148 174.002 176.117 0.056 0.000 1.181 400 I CA -1.586 59.731 61.300 0.027 0.000 1.430 400 I CB 0.570 38.568 38.000 -0.004 0.000 1.367 400 I HN 0.064 nan 8.210 nan 0.000 0.577 401 P HA 0.046 nan 4.420 nan 0.000 0.266 401 P C 0.809 178.142 177.300 0.055 0.000 1.195 401 P CA 0.507 63.627 63.100 0.034 0.000 0.768 401 P CB 0.671 32.381 31.700 0.017 0.000 0.838 402 G N 1.556 110.390 108.800 0.057 0.000 2.234 402 G HA2 -0.252 3.709 3.960 0.002 0.000 0.260 402 G HA3 -0.252 3.709 3.960 0.002 0.000 0.260 402 G C 0.352 175.316 174.900 0.106 0.000 0.987 402 G CA 0.256 45.402 45.100 0.078 0.000 0.625 402 G HN 0.618 nan 8.290 nan 0.000 0.532 403 T N 1.116 115.740 114.554 0.116 0.000 2.831 403 T HA 0.368 4.719 4.350 0.002 0.000 0.291 403 T C 1.899 176.592 174.700 -0.012 0.000 0.981 403 T CA 0.736 62.870 62.100 0.056 0.000 1.174 403 T CB 0.885 69.814 68.868 0.101 0.000 0.929 403 T HN 0.299 nan 8.240 nan 0.000 0.532 404 I N 1.862 122.395 120.570 -0.062 0.000 2.556 404 I HA 0.229 4.400 4.170 0.002 0.000 0.251 404 I C 1.400 177.491 176.117 -0.044 0.000 1.105 404 I CA 0.467 61.743 61.300 -0.041 0.000 1.436 404 I CB 0.217 38.195 38.000 -0.036 0.000 1.139 404 I HN 0.401 nan 8.210 nan 0.000 0.438 405 R N 0.512 120.963 120.500 -0.082 0.000 2.634 405 R HA 0.691 5.032 4.340 0.002 0.000 0.263 405 R C -2.137 174.137 176.300 -0.044 0.000 1.060 405 R CA -0.466 55.617 56.100 -0.029 0.000 0.898 405 R CB 2.312 32.629 30.300 0.028 0.000 1.253 405 R HN 0.076 nan 8.270 nan 0.000 0.461 406 A N 2.945 125.787 122.820 0.037 0.000 2.520 406 A HA 0.770 5.091 4.320 0.002 0.000 0.298 406 A C -1.526 176.126 177.584 0.112 0.000 1.051 406 A CA -0.669 51.440 52.037 0.119 0.000 0.690 406 A CB 2.081 21.215 19.000 0.224 0.000 1.281 406 A HN 0.738 nan 8.150 nan 0.000 0.402 407 R N 0.826 121.399 120.500 0.121 0.000 2.643 407 R HA 0.552 4.892 4.340 0.002 0.000 0.269 407 R C -2.165 174.173 176.300 0.065 0.000 1.037 407 R CA -0.744 55.406 56.100 0.083 0.000 0.894 407 R CB 1.598 31.937 30.300 0.066 0.000 1.238 407 R HN 0.830 nan 8.270 nan 0.000 0.459 408 L N 5.795 127.048 121.223 0.050 0.000 2.255 408 L HA 0.353 4.694 4.340 0.002 0.000 0.289 408 L C -0.347 176.524 176.870 0.003 0.000 1.046 408 L CA 0.137 54.990 54.840 0.022 0.000 0.816 408 L CB 1.136 43.222 42.059 0.046 0.000 1.197 408 L HN 0.835 nan 8.230 nan 0.000 0.427 409 L N 5.227 126.404 121.223 -0.077 0.000 2.202 409 L HA 0.158 4.499 4.340 0.002 0.000 0.205 409 L C -0.203 176.704 176.870 0.061 0.000 1.083 409 L CA 0.255 55.064 54.840 -0.052 0.000 0.790 409 L CB -0.315 41.652 42.059 -0.153 0.000 0.942 409 L HN 0.751 nan 8.230 nan 0.000 0.452 410 Y N 0.000 120.322 120.300 0.037 0.000 2.660 410 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 410 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 410 Y CB 0.000 38.473 38.460 0.021 0.000 1.050 410 Y HN 0.000 nan 8.280 nan 0.000 0.758