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 3il7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNVGIKGFGA YAPEKIIDNA YFEQFLDTSD EWISKMTGIK ERHWADDDQD DATA SEQUENCE TSDLAYEASV KAIADAGIQP EDIDMIIVAT ATGDMPFPTV ANMLQERLGT DATA SEQUENCE GKVASMDQLA ACSGFMYSMI TAKQYVQSGD YHNILVVGAD KLSKITDLTD DATA SEQUENCE RSTAVLFGDG AGAVIIGEVS EGRGIISYEM GSDGTGGKHL YLDKDTGKLK DATA SEQUENCE MNGREVFKFA VRIMGDASTR VVEKANLTSD DIDLFIPHQA NIRIMESARE DATA SEQUENCE RLGISKDKMS VSVNKYGNTS AASIPLSIDQ ELKNGKLKDD DTIVLVGFGG DATA SEQUENCE GLTWGAMTIK WGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N 1.495 120.196 118.700 0.002 0.000 2.485 2 N HA 0.513 5.253 4.740 -0.000 0.000 0.243 2 N C -1.432 174.071 175.510 -0.012 0.000 0.987 2 N CA -0.278 52.771 53.050 -0.002 0.000 0.940 2 N CB 2.026 40.512 38.487 -0.002 0.000 1.122 2 N HN 0.474 nan 8.380 nan 0.000 0.509 3 V N 1.257 121.160 119.914 -0.018 0.000 2.370 3 V HA 0.767 4.887 4.120 -0.000 0.000 0.283 3 V C 0.805 176.871 176.094 -0.047 0.000 1.023 3 V CA -0.471 61.810 62.300 -0.032 0.000 0.857 3 V CB 1.179 32.979 31.823 -0.038 0.000 0.985 3 V HN 0.761 nan 8.190 nan 0.000 0.443 4 G N 3.982 112.743 108.800 -0.065 0.000 3.021 4 G HA2 0.670 4.630 3.960 -0.000 0.000 0.290 4 G HA3 0.670 4.630 3.960 -0.000 0.000 0.290 4 G C -1.108 173.717 174.900 -0.126 0.000 1.291 4 G CA -0.824 44.217 45.100 -0.098 0.000 0.834 4 G HN 0.503 nan 8.290 nan 0.000 0.564 5 I N 1.402 121.846 120.570 -0.210 0.000 2.301 5 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 5 I C 0.881 176.841 176.117 -0.262 0.000 1.046 5 I CA -0.334 60.831 61.300 -0.225 0.000 1.282 5 I CB 1.574 39.378 38.000 -0.326 0.000 1.409 5 I HN 0.647 nan 8.210 nan 0.000 0.484 6 K N 4.404 124.727 120.400 -0.128 0.000 2.372 6 K HA 0.440 4.760 4.320 -0.000 0.000 0.200 6 K C 0.384 176.962 176.600 -0.037 0.000 1.022 6 K CA -0.210 56.018 56.287 -0.098 0.000 1.125 6 K CB 0.754 33.221 32.500 -0.053 0.000 0.855 6 K HN 0.649 nan 8.250 nan 0.000 0.524 7 G N 1.250 110.052 108.800 0.004 0.000 2.752 7 G HA2 0.464 4.424 3.960 -0.000 0.000 0.298 7 G HA3 0.464 4.424 3.960 -0.000 0.000 0.298 7 G C -2.306 172.705 174.900 0.184 0.000 1.434 7 G CA -0.679 44.469 45.100 0.079 0.000 1.004 7 G HN 0.134 nan 8.290 nan 0.000 0.560 8 F N 1.365 121.371 119.950 0.093 0.000 2.588 8 F HA 0.862 5.389 4.527 -0.000 0.000 0.310 8 F C 0.045 175.908 175.800 0.106 0.000 1.082 8 F CA -0.098 57.993 58.000 0.150 0.000 0.929 8 F CB 2.559 41.742 39.000 0.306 0.000 1.254 8 F HN 0.903 nan 8.300 nan 0.000 0.455 9 G N 2.215 110.374 108.800 -1.070 0.000 2.732 9 G HA2 0.767 4.727 3.960 -0.000 0.000 0.296 9 G HA3 0.767 4.727 3.960 -0.000 0.000 0.296 9 G C -2.413 171.966 174.900 -0.868 0.000 1.448 9 G CA -0.314 44.371 45.100 -0.693 0.000 0.911 9 G HN 1.146 nan 8.290 nan 0.000 0.528 10 A N 0.185 122.751 122.820 -0.423 0.000 2.587 10 A HA 0.928 5.248 4.320 -0.000 0.000 0.293 10 A C -1.958 175.597 177.584 -0.048 0.000 1.087 10 A CA -0.753 51.126 52.037 -0.263 0.000 0.692 10 A CB 1.929 20.833 19.000 -0.160 0.000 1.291 10 A HN 1.911 nan 8.150 nan 0.000 0.407 11 Y N -0.166 120.017 120.300 -0.194 0.000 2.581 11 Y HA 0.647 5.197 4.550 -0.000 0.000 0.337 11 Y C -0.718 175.091 175.900 -0.152 0.000 1.108 11 Y CA 0.021 58.042 58.100 -0.131 0.000 1.033 11 Y CB 1.826 40.228 38.460 -0.097 0.000 1.318 11 Y HN 1.430 nan 8.280 nan 0.000 0.459 12 A N 5.505 127.633 122.820 -1.152 0.000 2.455 12 A HA 0.749 5.069 4.320 -0.000 0.000 0.300 12 A C -3.142 173.904 177.584 -0.897 0.000 1.040 12 A CA -1.967 49.585 52.037 -0.808 0.000 0.697 12 A CB 1.478 20.054 19.000 -0.707 0.000 1.265 12 A HN 0.455 nan 8.150 nan 0.000 0.407 13 P HA 0.055 nan 4.420 nan 0.000 0.267 13 P C 0.528 177.911 177.300 0.139 0.000 1.201 13 P CA 0.198 63.322 63.100 0.041 0.000 0.775 13 P CB 0.556 32.369 31.700 0.188 0.000 0.854 14 E N 0.889 121.169 120.200 0.134 0.000 2.110 14 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 14 E C 0.638 177.228 176.600 -0.016 0.000 0.988 14 E CA 0.885 57.334 56.400 0.081 0.000 0.804 14 E CB -0.108 29.646 29.700 0.090 0.000 0.745 14 E HN 0.396 nan 8.360 nan 0.000 0.458 15 K N 1.963 122.363 120.400 -0.001 0.000 2.363 15 K HA 0.116 4.436 4.320 -0.000 0.000 0.289 15 K C -0.737 175.728 176.600 -0.224 0.000 1.063 15 K CA 0.023 56.264 56.287 -0.076 0.000 0.967 15 K CB 0.197 32.699 32.500 0.004 0.000 0.987 15 K HN -0.034 nan 8.250 nan 0.000 0.473 16 I N 5.997 126.360 120.570 -0.346 0.000 2.359 16 I HA 0.244 4.414 4.170 -0.000 0.000 0.294 16 I C -0.114 175.754 176.117 -0.416 0.000 0.987 16 I CA -0.962 60.042 61.300 -0.493 0.000 1.225 16 I CB 1.329 39.018 38.000 -0.518 0.000 1.366 16 I HN 0.420 nan 8.210 nan 0.000 0.466 17 I N 4.981 125.246 120.570 -0.508 0.000 2.339 17 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 17 I C -0.291 175.629 176.117 -0.328 0.000 0.994 17 I CA -0.527 60.403 61.300 -0.617 0.000 1.191 17 I CB 1.114 38.405 38.000 -1.181 0.000 1.343 17 I HN 0.452 nan 8.210 nan 0.000 0.458 18 D N 4.725 125.006 120.400 -0.198 0.000 2.313 18 D HA 0.157 4.797 4.640 -0.000 0.000 0.247 18 D C 1.226 177.602 176.300 0.126 0.000 1.094 18 D CA -0.216 53.763 54.000 -0.035 0.000 0.925 18 D CB 0.769 41.560 40.800 -0.015 0.000 1.188 18 D HN 0.277 nan 8.370 nan 0.000 0.430 19 N N 0.822 119.620 118.700 0.163 0.000 2.205 19 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 19 N C 1.447 177.141 175.510 0.307 0.000 1.015 19 N CA 1.026 54.239 53.050 0.273 0.000 0.862 19 N CB -0.235 38.323 38.487 0.118 0.000 0.986 19 N HN 0.497 nan 8.380 nan 0.000 0.429 20 A N -0.377 122.540 122.820 0.162 0.000 2.172 20 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 20 A C 1.977 179.606 177.584 0.075 0.000 1.154 20 A CA 0.552 52.650 52.037 0.100 0.000 0.701 20 A CB -0.760 18.269 19.000 0.048 0.000 0.789 20 A HN 0.454 nan 8.150 nan 0.000 0.465 21 Y N -0.009 120.256 120.300 -0.060 0.000 2.181 21 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 21 Y C 1.484 177.207 175.900 -0.295 0.000 1.146 21 Y CA 1.980 59.948 58.100 -0.221 0.000 1.164 21 Y CB -0.414 37.782 38.460 -0.439 0.000 0.982 21 Y HN 0.298 nan 8.280 nan 0.000 0.515 22 F N 0.757 120.610 119.950 -0.162 0.000 2.722 22 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 22 F C 1.949 177.318 175.800 -0.718 0.000 1.175 22 F CA 0.989 58.601 58.000 -0.647 0.000 1.462 22 F CB -0.592 38.222 39.000 -0.309 0.000 1.111 22 F HN 0.147 nan 8.300 nan 0.000 0.592 23 E N 0.381 120.433 120.200 -0.246 0.000 2.347 23 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 23 E C 2.159 178.627 176.600 -0.220 0.000 1.008 23 E CA 0.724 57.006 56.400 -0.196 0.000 0.852 23 E CB -0.117 29.522 29.700 -0.101 0.000 0.783 23 E HN 0.602 nan 8.360 nan 0.000 0.505 24 Q N -0.221 119.413 119.800 -0.277 0.000 2.311 24 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 24 Q C 1.283 177.291 176.000 0.013 0.000 0.954 24 Q CA 1.016 56.751 55.803 -0.114 0.000 0.885 24 Q CB -0.060 28.630 28.738 -0.079 0.000 0.963 24 Q HN 0.479 nan 8.270 nan 0.000 0.471 25 F N -1.627 118.291 119.950 -0.054 0.000 2.856 25 F HA 0.508 5.035 4.527 -0.000 0.000 0.338 25 F C -0.121 175.697 175.800 0.029 0.000 1.100 25 F CA -0.775 57.220 58.000 -0.009 0.000 1.150 25 F CB 0.605 39.606 39.000 0.001 0.000 1.101 25 F HN -0.224 nan 8.300 nan 0.000 0.548 26 L N 1.221 122.284 121.223 -0.267 0.000 2.409 26 L HA 0.363 4.703 4.340 -0.000 0.000 0.262 26 L C -1.043 175.716 176.870 -0.185 0.000 0.992 26 L CA -0.990 53.759 54.840 -0.153 0.000 0.817 26 L CB 2.015 43.983 42.059 -0.150 0.000 1.350 26 L HN -0.190 nan 8.230 nan 0.000 0.411 27 D N 2.318 122.606 120.400 -0.188 0.000 2.545 27 D HA 0.175 4.815 4.640 -0.000 0.000 0.227 27 D C -0.280 175.784 176.300 -0.393 0.000 1.150 27 D CA 0.184 54.038 54.000 -0.243 0.000 1.046 27 D CB 0.169 40.831 40.800 -0.230 0.000 1.098 27 D HN 0.632 nan 8.370 nan 0.000 0.502 28 T N -1.109 113.271 114.554 -0.290 0.000 2.831 28 T HA 0.806 5.156 4.350 -0.000 0.000 0.287 28 T C -0.333 174.324 174.700 -0.071 0.000 1.070 28 T CA -0.898 61.048 62.100 -0.257 0.000 1.010 28 T CB 1.638 70.455 68.868 -0.084 0.000 1.264 28 T HN 0.198 nan 8.240 nan 0.000 0.532 29 S N -0.996 114.758 115.700 0.089 0.000 2.547 29 S HA 0.408 4.878 4.470 -0.000 0.000 0.270 29 S C 0.212 174.906 174.600 0.157 0.000 1.150 29 S CA -0.417 57.844 58.200 0.101 0.000 0.850 29 S CB 1.619 64.872 63.200 0.088 0.000 1.118 29 S HN 0.815 nan 8.310 nan 0.000 0.461 30 D N 0.967 121.427 120.400 0.099 0.000 2.104 30 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 30 D C 1.518 177.859 176.300 0.069 0.000 0.994 30 D CA 2.084 56.131 54.000 0.078 0.000 0.830 30 D CB -0.033 40.794 40.800 0.046 0.000 0.959 30 D HN 0.700 nan 8.370 nan 0.000 0.452 31 E N -1.078 119.168 120.200 0.076 0.000 2.085 31 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 31 E C 1.953 178.599 176.600 0.076 0.000 0.994 31 E CA 1.035 57.471 56.400 0.060 0.000 0.801 31 E CB -0.401 29.338 29.700 0.064 0.000 0.743 31 E HN 0.530 nan 8.360 nan 0.000 0.453 32 W N 1.106 122.387 121.300 -0.033 0.000 2.379 32 W HA -0.115 4.545 4.660 -0.000 0.000 0.307 32 W C 1.966 178.456 176.519 -0.049 0.000 1.200 32 W CA 1.554 58.877 57.345 -0.038 0.000 1.297 32 W CB -0.257 29.179 29.460 -0.040 0.000 1.140 32 W HN 0.015 nan 8.180 nan 0.000 0.507 33 I N 0.020 120.617 120.570 0.044 0.000 2.394 33 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 33 I C 2.474 178.445 176.117 -0.243 0.000 1.136 33 I CA 1.413 62.603 61.300 -0.182 0.000 1.425 33 I CB -0.762 37.231 38.000 -0.011 0.000 1.079 33 I HN -0.131 nan 8.210 nan 0.000 0.425 34 S N 0.590 116.206 115.700 -0.141 0.000 2.338 34 S HA -0.196 4.274 4.470 -0.000 0.000 0.218 34 S C 2.056 176.554 174.600 -0.170 0.000 1.032 34 S CA 1.156 59.281 58.200 -0.125 0.000 0.999 34 S CB -0.268 62.890 63.200 -0.069 0.000 0.905 34 S HN 0.326 nan 8.310 nan 0.000 0.439 35 K N 0.500 120.787 120.400 -0.187 0.000 2.059 35 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 35 K C 1.970 178.413 176.600 -0.262 0.000 1.050 35 K CA 1.412 57.582 56.287 -0.195 0.000 0.927 35 K CB -0.199 32.189 32.500 -0.187 0.000 0.714 35 K HN 0.260 nan 8.250 nan 0.000 0.447 36 M N -0.220 119.110 119.600 -0.449 0.000 2.236 36 M HA -0.060 4.420 4.480 -0.000 0.000 0.266 36 M C 2.170 178.301 176.300 -0.282 0.000 1.070 36 M CA 1.825 56.852 55.300 -0.455 0.000 1.137 36 M CB -0.730 31.351 32.600 -0.867 0.000 1.378 36 M HN 0.349 nan 8.290 nan 0.000 0.426 37 T N -4.796 109.594 114.554 -0.274 0.000 2.955 37 T HA 0.411 4.761 4.350 -0.000 0.000 0.251 37 T C 1.455 176.073 174.700 -0.138 0.000 1.002 37 T CA 0.908 62.896 62.100 -0.186 0.000 0.970 37 T CB 0.502 69.246 68.868 -0.206 0.000 1.091 37 T HN 0.468 nan 8.240 nan 0.000 0.495 38 G N 1.746 110.465 108.800 -0.134 0.000 2.176 38 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.253 38 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.253 38 G C 0.035 174.882 174.900 -0.089 0.000 0.979 38 G CA 0.122 45.163 45.100 -0.098 0.000 0.641 38 G HN 0.685 nan 8.290 nan 0.000 0.530 39 I N 0.286 120.796 120.570 -0.101 0.000 2.575 39 I HA 0.311 4.481 4.170 -0.000 0.000 0.285 39 I C 1.296 177.373 176.117 -0.066 0.000 1.085 39 I CA -0.304 60.949 61.300 -0.080 0.000 1.403 39 I CB 1.203 39.153 38.000 -0.084 0.000 1.409 39 I HN -0.142 nan 8.210 nan 0.000 0.557 40 K N 3.960 124.327 120.400 -0.055 0.000 2.436 40 K HA 0.211 4.531 4.320 -0.000 0.000 0.198 40 K C -0.072 176.509 176.600 -0.031 0.000 1.174 40 K CA 0.493 56.755 56.287 -0.043 0.000 0.951 40 K CB 0.782 33.249 32.500 -0.055 0.000 1.040 40 K HN 0.837 nan 8.250 nan 0.000 0.536 41 E N -0.001 120.176 120.200 -0.040 0.000 2.417 41 E HA 0.467 4.817 4.350 -0.000 0.000 0.280 41 E C -1.358 175.233 176.600 -0.015 0.000 1.112 41 E CA -0.979 55.394 56.400 -0.045 0.000 0.863 41 E CB 1.211 30.857 29.700 -0.089 0.000 1.346 41 E HN -0.115 nan 8.360 nan 0.000 0.443 42 R N -0.300 120.184 120.500 -0.027 0.000 2.752 42 R HA 0.520 4.860 4.340 -0.000 0.000 0.271 42 R C -1.076 175.259 176.300 0.059 0.000 1.026 42 R CA -0.857 55.318 56.100 0.125 0.000 0.901 42 R CB 0.460 30.860 30.300 0.166 0.000 1.243 42 R HN 0.592 nan 8.270 nan 0.000 0.463 43 H N -0.557 118.551 119.070 0.063 0.000 2.463 43 H HA 0.435 4.991 4.556 -0.000 0.000 0.332 43 H C -0.797 174.719 175.328 0.313 0.000 1.127 43 H CA -0.468 55.627 56.048 0.078 0.000 1.238 43 H CB 1.581 31.396 29.762 0.089 0.000 1.478 43 H HN 0.278 nan 8.280 nan 0.000 0.499 44 W N 1.084 122.443 121.300 0.098 0.000 2.781 44 W HA 0.445 5.105 4.660 -0.000 0.000 0.333 44 W C -0.189 176.363 176.519 0.054 0.000 1.047 44 W CA -1.210 56.173 57.345 0.064 0.000 1.236 44 W CB 1.145 30.610 29.460 0.009 0.000 1.394 44 W HN 0.631 nan 8.180 nan 0.000 0.466 45 A N 2.992 125.959 122.820 0.245 0.000 2.425 45 A HA 0.283 4.603 4.320 -0.000 0.000 0.242 45 A C 0.403 178.064 177.584 0.128 0.000 1.077 45 A CA -0.015 52.123 52.037 0.168 0.000 0.781 45 A CB 0.214 19.288 19.000 0.123 0.000 1.020 45 A HN 0.538 nan 8.150 nan 0.000 0.494 46 D N 0.606 121.071 120.400 0.108 0.000 2.357 46 D HA 0.047 4.687 4.640 -0.000 0.000 0.242 46 D C 0.422 176.748 176.300 0.043 0.000 1.153 46 D CA -0.206 53.840 54.000 0.076 0.000 0.918 46 D CB 0.566 41.407 40.800 0.069 0.000 1.181 46 D HN 0.507 nan 8.370 nan 0.000 0.435 47 D N 0.281 120.697 120.400 0.028 0.000 2.190 47 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 47 D C 1.178 177.478 176.300 -0.001 0.000 0.992 47 D CA 1.155 55.158 54.000 0.004 0.000 0.854 47 D CB 0.030 40.831 40.800 0.001 0.000 0.936 47 D HN 0.550 nan 8.370 nan 0.000 0.462 48 D N -0.215 120.190 120.400 0.008 0.000 2.342 48 D HA -0.069 4.571 4.640 -0.000 0.000 0.221 48 D C 0.276 176.578 176.300 0.003 0.000 1.101 48 D CA -0.089 53.910 54.000 -0.001 0.000 0.837 48 D CB -0.102 40.697 40.800 -0.001 0.000 0.938 48 D HN 0.169 nan 8.370 nan 0.000 0.508 49 Q N 0.641 120.451 119.800 0.017 0.000 2.341 49 Q HA 0.250 4.590 4.340 -0.000 0.000 0.268 49 Q C -1.226 174.788 176.000 0.024 0.000 1.013 49 Q CA -0.706 55.115 55.803 0.030 0.000 0.798 49 Q CB 1.595 30.374 28.738 0.069 0.000 1.253 49 Q HN -0.068 nan 8.270 nan 0.000 0.457 50 D N 1.221 121.627 120.400 0.009 0.000 2.569 50 D HA 0.264 4.904 4.640 -0.000 0.000 0.266 50 D C 0.613 176.923 176.300 0.017 0.000 1.164 50 D CA -0.301 53.700 54.000 0.001 0.000 1.071 50 D CB 1.978 42.766 40.800 -0.020 0.000 1.183 50 D HN 0.562 nan 8.370 nan 0.000 0.613 51 T N -0.350 114.207 114.554 0.005 0.000 2.699 51 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 51 T C 1.917 176.629 174.700 0.021 0.000 1.036 51 T CA 1.582 63.690 62.100 0.014 0.000 1.147 51 T CB -0.202 68.663 68.868 -0.004 0.000 0.862 51 T HN 0.252 nan 8.240 nan 0.000 0.446 52 S N 1.455 117.159 115.700 0.007 0.000 2.368 52 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 52 S C 1.879 176.500 174.600 0.034 0.000 1.044 52 S CA 1.462 59.668 58.200 0.010 0.000 1.062 52 S CB -0.566 62.623 63.200 -0.018 0.000 0.931 52 S HN 0.549 nan 8.310 nan 0.000 0.440 53 D N 0.903 121.315 120.400 0.020 0.000 2.149 53 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 53 D C 1.834 178.153 176.300 0.031 0.000 0.990 53 D CA 0.838 54.854 54.000 0.027 0.000 0.839 53 D CB -0.261 40.549 40.800 0.016 0.000 0.948 53 D HN 0.220 nan 8.370 nan 0.000 0.460 54 L N 1.173 122.439 121.223 0.070 0.000 2.027 54 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 54 L C 2.619 179.519 176.870 0.049 0.000 1.074 54 L CA 1.069 55.988 54.840 0.131 0.000 0.745 54 L CB -1.544 40.619 42.059 0.174 0.000 0.898 54 L HN -0.066 nan 8.230 nan 0.000 0.433 55 A N -1.218 121.626 122.820 0.040 0.000 1.883 55 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 55 A C 2.371 179.956 177.584 0.001 0.000 1.186 55 A CA 1.939 53.986 52.037 0.017 0.000 0.624 55 A CB -1.171 17.847 19.000 0.030 0.000 0.822 55 A HN 0.491 nan 8.150 nan 0.000 0.444 56 Y N 0.709 120.954 120.300 -0.092 0.000 2.081 56 Y HA -0.281 4.269 4.550 -0.000 0.000 0.280 56 Y C 2.488 178.295 175.900 -0.155 0.000 1.163 56 Y CA 2.325 60.359 58.100 -0.110 0.000 1.135 56 Y CB -0.069 38.324 38.460 -0.111 0.000 0.970 56 Y HN 0.339 nan 8.280 nan 0.000 0.498 57 E N 0.350 120.343 120.200 -0.345 0.000 2.085 57 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 57 E C 2.341 178.740 176.600 -0.336 0.000 0.994 57 E CA 1.269 57.366 56.400 -0.506 0.000 0.801 57 E CB -0.686 28.423 29.700 -0.985 0.000 0.743 57 E HN 0.631 nan 8.360 nan 0.000 0.453 58 A N 0.786 123.481 122.820 -0.208 0.000 1.929 58 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 58 A C 2.488 179.945 177.584 -0.210 0.000 1.176 58 A CA 1.385 53.318 52.037 -0.172 0.000 0.628 58 A CB -0.300 18.613 19.000 -0.145 0.000 0.816 58 A HN 0.157 nan 8.150 nan 0.000 0.444 59 S N -0.299 115.273 115.700 -0.213 0.000 2.356 59 S HA -0.135 4.334 4.470 -0.000 0.000 0.223 59 S C 1.918 176.383 174.600 -0.225 0.000 1.032 59 S CA 1.397 59.487 58.200 -0.184 0.000 1.005 59 S CB -0.511 62.601 63.200 -0.147 0.000 0.867 59 S HN 0.325 nan 8.310 nan 0.000 0.449 60 V N 2.129 121.824 119.914 -0.365 0.000 2.252 60 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 60 V C 2.309 178.291 176.094 -0.186 0.000 1.056 60 V CA 1.841 63.950 62.300 -0.319 0.000 1.022 60 V CB -0.578 30.971 31.823 -0.456 0.000 0.641 60 V HN 0.445 nan 8.190 nan 0.000 0.445 61 K N 0.024 120.317 120.400 -0.178 0.000 2.063 61 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 61 K C 2.258 178.805 176.600 -0.089 0.000 1.048 61 K CA 1.538 57.759 56.287 -0.109 0.000 0.928 61 K CB -0.474 31.965 32.500 -0.102 0.000 0.713 61 K HN 0.489 nan 8.250 nan 0.000 0.442 62 A N 1.201 123.946 122.820 -0.125 0.000 1.972 62 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 62 A C 2.067 179.628 177.584 -0.039 0.000 1.169 62 A CA 1.279 53.263 52.037 -0.088 0.000 0.635 62 A CB -0.542 18.389 19.000 -0.114 0.000 0.810 62 A HN 0.194 nan 8.150 nan 0.000 0.446 63 I N -0.756 119.781 120.570 -0.054 0.000 2.333 63 I HA -0.149 4.021 4.170 -0.000 0.000 0.246 63 I C 2.912 179.017 176.117 -0.019 0.000 1.106 63 I CA 0.849 62.129 61.300 -0.033 0.000 1.411 63 I CB -0.332 37.641 38.000 -0.044 0.000 1.082 63 I HN 0.322 nan 8.210 nan 0.000 0.420 64 A N 0.668 123.472 122.820 -0.027 0.000 1.898 64 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 64 A C 1.979 179.570 177.584 0.011 0.000 1.181 64 A CA 2.294 54.324 52.037 -0.011 0.000 0.620 64 A CB -0.742 18.247 19.000 -0.019 0.000 0.819 64 A HN 0.485 nan 8.150 nan 0.000 0.442 65 D N -0.362 120.051 120.400 0.022 0.000 2.178 65 D HA 0.025 4.665 4.640 -0.000 0.000 0.202 65 D C 1.869 178.199 176.300 0.050 0.000 0.974 65 D CA 1.284 55.318 54.000 0.056 0.000 0.841 65 D CB -0.145 40.714 40.800 0.098 0.000 0.953 65 D HN 0.330 nan 8.370 nan 0.000 0.478 66 A N -0.291 122.549 122.820 0.033 0.000 2.067 66 A HA 0.249 4.569 4.320 -0.000 0.000 0.219 66 A C 1.988 179.581 177.584 0.016 0.000 1.158 66 A CA 1.328 53.378 52.037 0.022 0.000 0.661 66 A CB -0.842 18.167 19.000 0.014 0.000 0.801 66 A HN 0.610 nan 8.150 nan 0.000 0.452 67 G N -0.799 108.010 108.800 0.014 0.000 2.160 67 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 67 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 67 G C 0.145 175.048 174.900 0.005 0.000 1.022 67 G CA 0.489 45.595 45.100 0.011 0.000 0.741 67 G HN 1.410 nan 8.290 nan 0.000 0.508 68 I N -4.827 115.745 120.570 0.003 0.000 3.264 68 I HA 0.908 5.078 4.170 -0.000 0.000 0.309 68 I C -0.310 175.806 176.117 -0.002 0.000 1.099 68 I CA -1.572 59.728 61.300 0.001 0.000 0.989 68 I CB 1.604 39.607 38.000 0.004 0.000 1.250 68 I HN -0.094 nan 8.210 nan 0.000 0.478 69 Q N 1.441 121.240 119.800 -0.002 0.000 2.301 69 Q HA 0.411 4.751 4.340 -0.000 0.000 0.267 69 Q C -2.126 173.874 176.000 -0.000 0.000 1.035 69 Q CA -2.238 53.564 55.803 -0.002 0.000 0.856 69 Q CB 1.842 30.578 28.738 -0.002 0.000 1.337 69 Q HN 0.437 nan 8.270 nan 0.000 0.450 70 P HA -0.174 nan 4.420 nan 0.000 0.220 70 P C 0.093 177.398 177.300 0.008 0.000 1.144 70 P CA 1.272 64.375 63.100 0.006 0.000 0.800 70 P CB 0.522 32.230 31.700 0.012 0.000 0.772 71 E N -0.446 119.756 120.200 0.005 0.000 2.482 71 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 71 E C 1.347 177.947 176.600 0.001 0.000 1.047 71 E CA 0.526 56.928 56.400 0.002 0.000 0.869 71 E CB -0.449 29.250 29.700 -0.001 0.000 0.836 71 E HN 0.324 nan 8.360 nan 0.000 0.520 72 D N -0.096 120.306 120.400 0.004 0.000 2.354 72 D HA 0.042 4.682 4.640 -0.000 0.000 0.209 72 D C 0.427 176.741 176.300 0.023 0.000 1.015 72 D CA 0.108 54.112 54.000 0.006 0.000 0.867 72 D CB 0.465 41.267 40.800 0.004 0.000 0.933 72 D HN 0.219 nan 8.370 nan 0.000 0.520 73 I N 2.119 122.703 120.570 0.023 0.000 2.618 73 I HA -0.076 4.094 4.170 -0.000 0.000 0.284 73 I C 0.961 177.106 176.117 0.047 0.000 1.146 73 I CA 0.248 61.568 61.300 0.034 0.000 1.425 73 I CB 0.721 38.734 38.000 0.022 0.000 1.383 73 I HN -0.262 nan 8.210 nan 0.000 0.562 74 D N 5.715 126.166 120.400 0.084 0.000 2.392 74 D HA 0.213 4.853 4.640 -0.000 0.000 0.206 74 D C 0.183 176.591 176.300 0.179 0.000 1.046 74 D CA 0.628 54.704 54.000 0.128 0.000 0.865 74 D CB 0.779 41.695 40.800 0.193 0.000 0.969 74 D HN 0.459 nan 8.370 nan 0.000 0.509 75 M N 0.074 119.726 119.600 0.086 0.000 2.643 75 M HA 0.344 4.824 4.480 -0.000 0.000 0.276 75 M C -2.148 174.123 176.300 -0.048 0.000 1.200 75 M CA -0.490 54.799 55.300 -0.018 0.000 0.863 75 M CB 2.413 34.906 32.600 -0.180 0.000 1.711 75 M HN -0.319 nan 8.290 nan 0.000 0.492 76 I N 4.420 124.948 120.570 -0.070 0.000 2.517 76 I HA 0.387 4.557 4.170 -0.000 0.000 0.280 76 I C -1.303 174.777 176.117 -0.060 0.000 1.061 76 I CA -0.402 60.870 61.300 -0.047 0.000 1.091 76 I CB 1.531 39.520 38.000 -0.017 0.000 1.205 76 I HN 0.561 nan 8.210 nan 0.000 0.459 77 I N 6.733 127.265 120.570 -0.063 0.000 2.330 77 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 77 I C -0.319 175.794 176.117 -0.008 0.000 1.001 77 I CA -0.855 60.413 61.300 -0.054 0.000 1.193 77 I CB 1.746 39.697 38.000 -0.081 0.000 1.345 77 I HN 0.118 nan 8.210 nan 0.000 0.461 78 V N 5.885 125.801 119.914 0.004 0.000 2.370 78 V HA 0.542 4.662 4.120 -0.000 0.000 0.283 78 V C 0.429 176.542 176.094 0.030 0.000 1.023 78 V CA -0.513 61.803 62.300 0.027 0.000 0.857 78 V CB 1.530 33.364 31.823 0.018 0.000 0.985 78 V HN 0.836 nan 8.190 nan 0.000 0.443 79 A N 4.034 126.892 122.820 0.063 0.000 2.252 79 A HA 0.811 5.131 4.320 -0.000 0.000 0.309 79 A C 0.033 177.632 177.584 0.024 0.000 1.285 79 A CA -0.192 51.874 52.037 0.050 0.000 0.900 79 A CB 1.050 20.115 19.000 0.109 0.000 1.157 79 A HN 0.852 nan 8.150 nan 0.000 0.536 80 T N 0.300 114.848 114.554 -0.009 0.000 2.786 80 T HA 0.566 4.916 4.350 -0.000 0.000 0.316 80 T C -0.168 174.507 174.700 -0.041 0.000 1.503 80 T CA 0.494 62.579 62.100 -0.025 0.000 1.019 80 T CB 1.248 70.106 68.868 -0.017 0.000 1.415 80 T HN 1.500 nan 8.240 nan 0.000 0.496 81 A N 0.841 123.630 122.820 -0.052 0.000 2.600 81 A HA 0.429 4.749 4.320 -0.000 0.000 0.252 81 A C 0.901 178.449 177.584 -0.059 0.000 1.200 81 A CA 0.758 52.760 52.037 -0.058 0.000 0.981 81 A CB 0.238 19.193 19.000 -0.075 0.000 1.207 81 A HN 1.089 nan 8.150 nan 0.000 0.577 82 T N -2.222 112.300 114.554 -0.054 0.000 3.487 82 T HA 0.464 4.814 4.350 -0.000 0.000 0.287 82 T C 0.753 175.428 174.700 -0.042 0.000 1.004 82 T CA 0.255 62.322 62.100 -0.056 0.000 0.977 82 T CB 0.125 68.954 68.868 -0.066 0.000 1.180 82 T HN 0.526 nan 8.240 nan 0.000 0.490 83 G N 0.978 109.758 108.800 -0.033 0.000 2.559 83 G HA2 0.213 4.173 3.960 -0.000 0.000 0.235 83 G HA3 0.213 4.173 3.960 -0.000 0.000 0.235 83 G C 0.423 175.301 174.900 -0.038 0.000 1.266 83 G CA -0.338 44.745 45.100 -0.027 0.000 0.847 83 G HN 0.209 nan 8.290 nan 0.000 0.583 84 D N 0.572 120.949 120.400 -0.039 0.000 2.126 84 D HA -0.096 4.544 4.640 -0.000 0.000 0.190 84 D C 1.184 177.441 176.300 -0.073 0.000 1.001 84 D CA 1.552 55.520 54.000 -0.053 0.000 0.841 84 D CB -0.020 40.748 40.800 -0.053 0.000 0.949 84 D HN 0.429 nan 8.370 nan 0.000 0.446 85 M N -2.112 117.440 119.600 -0.080 0.000 2.644 85 M HA 0.238 4.718 4.480 -0.000 0.000 0.273 85 M C -2.139 174.118 176.300 -0.072 0.000 1.253 85 M CA -1.514 53.714 55.300 -0.120 0.000 0.852 85 M CB 2.909 35.377 32.600 -0.219 0.000 1.708 85 M HN -0.318 nan 8.290 nan 0.000 0.471 86 P HA 0.001 nan 4.420 nan 0.000 0.223 86 P C -0.608 176.829 177.300 0.228 0.000 1.151 86 P CA 1.375 64.537 63.100 0.102 0.000 0.787 86 P CB 0.023 31.834 31.700 0.186 0.000 0.788 87 F N -1.348 118.594 119.950 -0.014 0.000 2.639 87 F HA 0.606 5.133 4.527 -0.000 0.000 0.326 87 F C -3.191 172.601 175.800 -0.014 0.000 1.150 87 F CA -3.042 54.950 58.000 -0.013 0.000 1.057 87 F CB -0.306 38.687 39.000 -0.011 0.000 1.300 87 F HN -0.324 nan 8.300 nan 0.000 0.486 88 P HA 0.236 nan 4.420 nan 0.000 0.272 88 P C -0.251 177.074 177.300 0.041 0.000 1.240 88 P CA -0.138 63.011 63.100 0.080 0.000 0.791 88 P CB 1.095 32.817 31.700 0.037 0.000 0.978 89 T N -2.639 111.948 114.554 0.055 0.000 2.874 89 T HA 0.162 4.512 4.350 -0.000 0.000 0.281 89 T C 1.491 176.198 174.700 0.011 0.000 0.994 89 T CA -0.782 61.338 62.100 0.032 0.000 1.015 89 T CB 0.348 69.237 68.868 0.035 0.000 1.028 89 T HN 0.088 nan 8.240 nan 0.000 0.523 90 V N 1.609 121.525 119.914 0.005 0.000 2.469 90 V HA -0.165 3.955 4.120 -0.000 0.000 0.251 90 V C 3.023 179.123 176.094 0.010 0.000 1.064 90 V CA 2.260 64.561 62.300 0.003 0.000 1.066 90 V CB -1.691 30.134 31.823 0.004 0.000 0.667 90 V HN 1.080 nan 8.190 nan 0.000 0.461 91 A N 0.591 123.418 122.820 0.010 0.000 1.877 91 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 91 A C 2.093 179.683 177.584 0.010 0.000 1.186 91 A CA 1.956 53.998 52.037 0.009 0.000 0.620 91 A CB -0.651 18.349 19.000 -0.001 0.000 0.822 91 A HN 0.593 nan 8.150 nan 0.000 0.443 92 N N -0.001 118.706 118.700 0.012 0.000 2.104 92 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 92 N C 1.720 177.235 175.510 0.007 0.000 1.024 92 N CA 1.835 54.893 53.050 0.012 0.000 0.853 92 N CB -0.509 37.991 38.487 0.021 0.000 1.008 92 N HN 0.577 nan 8.380 nan 0.000 0.424 93 M N 0.218 119.819 119.600 0.002 0.000 2.229 93 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 93 M C 1.932 178.234 176.300 0.002 0.000 1.063 93 M CA 1.067 56.361 55.300 -0.010 0.000 1.114 93 M CB -0.212 32.375 32.600 -0.022 0.000 1.387 93 M HN 0.063 nan 8.290 nan 0.000 0.420 94 L N -0.409 120.830 121.223 0.027 0.000 2.072 94 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 94 L C 2.800 179.700 176.870 0.050 0.000 1.079 94 L CA 0.849 55.727 54.840 0.064 0.000 0.752 94 L CB -0.803 41.294 42.059 0.062 0.000 0.906 94 L HN 0.372 nan 8.230 nan 0.000 0.436 95 Q N 0.858 120.674 119.800 0.027 0.000 2.096 95 Q HA -0.314 4.026 4.340 -0.000 0.000 0.208 95 Q C 1.921 177.934 176.000 0.020 0.000 0.993 95 Q CA 2.404 58.220 55.803 0.021 0.000 0.862 95 Q CB -0.084 28.661 28.738 0.012 0.000 0.915 95 Q HN 0.611 nan 8.270 nan 0.000 0.416 96 E N -0.348 119.858 120.200 0.011 0.000 2.021 96 E HA -0.189 4.161 4.350 -0.000 0.000 0.189 96 E C 2.151 178.751 176.600 -0.000 0.000 0.980 96 E CA 0.781 57.181 56.400 0.000 0.000 0.803 96 E CB -0.167 29.525 29.700 -0.014 0.000 0.766 96 E HN 0.165 nan 8.360 nan 0.000 0.449 97 R N 0.484 120.974 120.500 -0.017 0.000 2.211 97 R HA -0.074 4.266 4.340 -0.000 0.000 0.240 97 R C 2.064 178.418 176.300 0.090 0.000 1.144 97 R CA 1.033 57.099 56.100 -0.056 0.000 0.992 97 R CB -0.260 29.939 30.300 -0.169 0.000 0.869 97 R HN 0.285 nan 8.270 nan 0.000 0.462 98 L N -1.128 120.173 121.223 0.129 0.000 2.567 98 L HA 0.270 4.610 4.340 -0.000 0.000 0.225 98 L C 0.950 177.867 176.870 0.078 0.000 1.119 98 L CA 0.374 55.305 54.840 0.152 0.000 0.871 98 L CB 0.184 42.305 42.059 0.104 0.000 1.036 98 L HN 0.535 nan 8.230 nan 0.000 0.459 99 G N 0.817 109.647 108.800 0.050 0.000 2.221 99 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.265 99 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.265 99 G C 0.350 175.264 174.900 0.023 0.000 1.041 99 G CA 0.606 45.724 45.100 0.029 0.000 0.807 99 G HN 0.269 nan 8.290 nan 0.000 0.502 100 T N -0.777 113.791 114.554 0.024 0.000 2.810 100 T HA 0.620 4.970 4.350 -0.000 0.000 0.277 100 T C 1.569 176.276 174.700 0.012 0.000 0.973 100 T CA 0.709 62.820 62.100 0.018 0.000 0.949 100 T CB 0.618 69.498 68.868 0.020 0.000 1.075 100 T HN 1.015 nan 8.240 nan 0.000 0.537 101 G N 0.277 109.084 108.800 0.011 0.000 2.570 101 G HA2 0.241 4.201 3.960 -0.000 0.000 0.276 101 G HA3 0.241 4.201 3.960 -0.000 0.000 0.276 101 G C -0.225 174.681 174.900 0.009 0.000 1.346 101 G CA -0.432 44.673 45.100 0.008 0.000 1.034 101 G HN 0.676 nan 8.290 nan 0.000 0.512 102 K N 0.428 120.833 120.400 0.008 0.000 3.173 102 K HA 0.209 4.529 4.320 -0.000 0.000 0.255 102 K C 0.659 177.267 176.600 0.014 0.000 1.235 102 K CA -0.332 55.960 56.287 0.009 0.000 1.250 102 K CB 0.028 32.533 32.500 0.007 0.000 1.382 102 K HN 0.362 nan 8.250 nan 0.000 0.421 103 V N -1.525 118.399 119.914 0.017 0.000 3.185 103 V HA 0.371 4.491 4.120 -0.000 0.000 0.305 103 V C 0.570 176.676 176.094 0.020 0.000 1.090 103 V CA -0.997 61.319 62.300 0.027 0.000 1.107 103 V CB 0.720 32.563 31.823 0.034 0.000 1.061 103 V HN 0.306 nan 8.190 nan 0.000 0.480 104 A N 2.866 125.701 122.820 0.026 0.000 2.498 104 A HA 0.578 4.898 4.320 -0.000 0.000 0.239 104 A C 0.590 178.148 177.584 -0.042 0.000 1.068 104 A CA 0.488 52.518 52.037 -0.012 0.000 0.766 104 A CB -0.390 18.584 19.000 -0.043 0.000 1.003 104 A HN 2.335 nan 8.150 nan 0.000 0.497 105 S N 1.425 117.101 115.700 -0.040 0.000 2.605 105 S HA 0.676 5.146 4.470 -0.000 0.000 0.279 105 S C -0.894 173.689 174.600 -0.028 0.000 1.166 105 S CA -0.757 57.419 58.200 -0.038 0.000 0.975 105 S CB 0.729 63.920 63.200 -0.015 0.000 1.111 105 S HN 1.190 nan 8.310 nan 0.000 0.465 106 M N 0.811 120.390 119.600 -0.035 0.000 2.644 106 M HA 0.705 5.185 4.480 -0.000 0.000 0.273 106 M C -1.877 174.415 176.300 -0.013 0.000 1.253 106 M CA -0.584 54.706 55.300 -0.017 0.000 0.852 106 M CB 0.390 32.978 32.600 -0.020 0.000 1.708 106 M HN 0.368 nan 8.290 nan 0.000 0.471 107 D N 1.047 121.447 120.400 0.001 0.000 2.181 107 D HA 0.577 5.217 4.640 -0.000 0.000 0.248 107 D C -0.944 175.357 176.300 0.001 0.000 1.020 107 D CA -0.175 53.827 54.000 0.002 0.000 0.891 107 D CB 1.256 42.060 40.800 0.007 0.000 1.187 107 D HN 0.571 nan 8.370 nan 0.000 0.443 108 Q N 0.845 120.644 119.800 -0.002 0.000 2.321 108 Q HA 0.448 4.788 4.340 -0.000 0.000 0.270 108 Q C -1.074 174.906 176.000 -0.033 0.000 1.032 108 Q CA -0.965 54.835 55.803 -0.005 0.000 0.784 108 Q CB 2.228 30.974 28.738 0.013 0.000 1.264 108 Q HN 0.121 nan 8.270 nan 0.000 0.448 109 L N 1.967 123.163 121.223 -0.045 0.000 2.264 109 L HA 0.515 4.855 4.340 -0.000 0.000 0.287 109 L C 0.196 176.974 176.870 -0.153 0.000 1.039 109 L CA 0.291 55.084 54.840 -0.079 0.000 0.829 109 L CB 1.254 43.285 42.059 -0.047 0.000 1.211 109 L HN 0.853 nan 8.230 nan 0.000 0.427 110 A N 2.881 125.559 122.820 -0.238 0.000 2.515 110 A HA 0.728 5.048 4.320 -0.000 0.000 0.253 110 A C 0.879 178.284 177.584 -0.298 0.000 0.863 110 A CA 0.293 52.080 52.037 -0.418 0.000 1.124 110 A CB -0.247 18.141 19.000 -1.019 0.000 1.214 110 A HN 1.006 nan 8.150 nan 0.000 0.470 111 A N -1.138 121.576 122.820 -0.176 0.000 5.798 111 A HA -0.353 3.967 4.320 -0.000 0.000 0.300 111 A C 1.655 179.138 177.584 -0.168 0.000 1.909 111 A CA 1.157 53.114 52.037 -0.134 0.000 0.724 111 A CB -2.079 16.870 19.000 -0.085 0.000 1.265 111 A HN 1.565 nan 8.150 nan 0.000 0.385 112 C N -0.303 118.873 119.300 -0.207 0.000 2.399 112 C HA 0.089 4.549 4.460 -0.000 0.000 0.296 112 C C 2.586 177.401 174.990 -0.292 0.000 1.415 112 C CA 1.327 60.123 59.018 -0.370 0.000 1.798 112 C CB -1.824 25.471 27.740 -0.743 0.000 1.802 112 C HN 0.715 nan 8.230 nan 0.000 0.549 113 S N 0.104 115.695 115.700 -0.181 0.000 2.524 113 S HA 0.157 4.627 4.470 -0.000 0.000 0.215 113 S C 2.024 176.572 174.600 -0.087 0.000 0.986 113 S CA 0.576 58.735 58.200 -0.069 0.000 0.911 113 S CB 0.063 63.265 63.200 0.004 0.000 0.805 113 S HN 0.707 nan 8.310 nan 0.000 0.501 114 G N 1.599 110.288 108.800 -0.186 0.000 2.469 114 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 114 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 114 G C 1.130 176.066 174.900 0.061 0.000 1.150 114 G CA 0.803 45.817 45.100 -0.143 0.000 0.763 114 G HN 0.511 nan 8.290 nan 0.000 0.561 115 F N 1.079 121.008 119.950 -0.035 0.000 2.161 115 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 115 F C 2.712 178.544 175.800 0.053 0.000 1.089 115 F CA 1.542 59.547 58.000 0.007 0.000 1.282 115 F CB -0.098 38.903 39.000 0.001 0.000 1.010 115 F HN 0.093 nan 8.300 nan 0.000 0.485 116 M N -1.810 117.818 119.600 0.047 0.000 2.156 116 M HA -0.194 4.286 4.480 -0.000 0.000 0.264 116 M C 2.040 178.339 176.300 -0.001 0.000 1.067 116 M CA 1.280 56.572 55.300 -0.014 0.000 1.131 116 M CB -0.758 31.928 32.600 0.143 0.000 1.368 116 M HN 0.092 nan 8.290 nan 0.000 0.416 117 Y N 0.994 121.225 120.300 -0.114 0.000 2.053 117 Y HA -0.265 4.285 4.550 -0.000 0.000 0.277 117 Y C 2.903 178.705 175.900 -0.164 0.000 1.159 117 Y CA 1.930 59.958 58.100 -0.120 0.000 1.125 117 Y CB -1.105 37.308 38.460 -0.077 0.000 0.969 117 Y HN 0.218 nan 8.280 nan 0.000 0.492 118 S N -0.296 115.422 115.700 0.031 0.000 2.387 118 S HA -0.281 4.189 4.470 -0.000 0.000 0.230 118 S C 2.079 176.575 174.600 -0.173 0.000 1.035 118 S CA 1.702 59.859 58.200 -0.070 0.000 1.014 118 S CB -0.484 62.678 63.200 -0.064 0.000 0.836 118 S HN 0.427 nan 8.310 nan 0.000 0.466 119 M N 0.224 119.652 119.600 -0.286 0.000 2.229 119 M HA 0.017 4.497 4.480 -0.000 0.000 0.264 119 M C 1.801 177.952 176.300 -0.249 0.000 1.063 119 M CA 1.244 56.359 55.300 -0.307 0.000 1.114 119 M CB -0.331 32.026 32.600 -0.405 0.000 1.387 119 M HN 0.285 nan 8.290 nan 0.000 0.420 120 I N -0.967 119.431 120.570 -0.287 0.000 2.333 120 I HA -0.210 3.960 4.170 -0.000 0.000 0.246 120 I C 2.200 178.157 176.117 -0.266 0.000 1.106 120 I CA 1.061 62.122 61.300 -0.397 0.000 1.411 120 I CB -0.445 37.179 38.000 -0.627 0.000 1.082 120 I HN 0.214 nan 8.210 nan 0.000 0.420 121 T N 0.969 115.421 114.554 -0.170 0.000 2.699 121 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 121 T C 2.023 176.739 174.700 0.026 0.000 1.036 121 T CA 1.682 63.748 62.100 -0.055 0.000 1.147 121 T CB -0.308 68.560 68.868 0.001 0.000 0.862 121 T HN 0.481 nan 8.240 nan 0.000 0.446 122 A N 1.353 124.146 122.820 -0.044 0.000 1.930 122 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 122 A C 2.202 179.765 177.584 -0.035 0.000 1.175 122 A CA 1.928 53.941 52.037 -0.040 0.000 0.627 122 A CB -0.535 18.406 19.000 -0.098 0.000 0.815 122 A HN 0.517 nan 8.150 nan 0.000 0.443 123 K N -0.564 119.778 120.400 -0.096 0.000 2.009 123 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 123 K C 2.122 178.674 176.600 -0.079 0.000 1.049 123 K CA 1.755 57.983 56.287 -0.099 0.000 0.929 123 K CB -0.210 32.196 32.500 -0.157 0.000 0.714 123 K HN 0.439 nan 8.250 nan 0.000 0.440 124 Q N -0.397 119.338 119.800 -0.108 0.000 2.135 124 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 124 Q C 2.080 177.972 176.000 -0.180 0.000 0.981 124 Q CA 1.679 57.395 55.803 -0.146 0.000 0.856 124 Q CB -0.547 28.070 28.738 -0.201 0.000 0.902 124 Q HN 0.524 nan 8.270 nan 0.000 0.425 125 Y N 0.171 120.363 120.300 -0.179 0.000 2.314 125 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 125 Y C 2.446 178.295 175.900 -0.086 0.000 1.129 125 Y CA 0.799 58.752 58.100 -0.245 0.000 1.201 125 Y CB 0.117 38.248 38.460 -0.548 0.000 0.999 125 Y HN -0.125 nan 8.280 nan 0.000 0.541 126 V N -0.284 119.666 119.914 0.060 0.000 2.591 126 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 126 V C 1.763 177.842 176.094 -0.023 0.000 1.053 126 V CA 1.567 63.876 62.300 0.015 0.000 1.068 126 V CB -0.550 31.260 31.823 -0.021 0.000 0.689 126 V HN 0.419 nan 8.190 nan 0.000 0.462 127 Q N 0.644 120.428 119.800 -0.027 0.000 2.437 127 Q HA -0.127 4.213 4.340 -0.000 0.000 0.210 127 Q C 2.349 178.335 176.000 -0.023 0.000 0.972 127 Q CA 1.457 57.243 55.803 -0.029 0.000 0.903 127 Q CB -0.233 28.484 28.738 -0.035 0.000 0.967 127 Q HN 0.813 nan 8.270 nan 0.000 0.486 128 S N -0.883 114.812 115.700 -0.009 0.000 2.436 128 S HA 0.046 4.516 4.470 -0.000 0.000 0.228 128 S C 1.623 176.234 174.600 0.018 0.000 1.014 128 S CA 0.760 58.965 58.200 0.009 0.000 0.950 128 S CB 0.134 63.365 63.200 0.051 0.000 0.784 128 S HN 0.513 nan 8.310 nan 0.000 0.504 129 G N 0.827 109.624 108.800 -0.006 0.000 2.176 129 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.232 129 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.232 129 G C 0.399 175.271 174.900 -0.047 0.000 0.986 129 G CA 0.382 45.464 45.100 -0.030 0.000 0.643 129 G HN 0.530 nan 8.290 nan 0.000 0.522 130 D N -0.868 119.520 120.400 -0.019 0.000 2.355 130 D HA 0.232 4.872 4.640 -0.000 0.000 0.206 130 D C 0.303 176.386 176.300 -0.362 0.000 1.010 130 D CA 0.608 54.543 54.000 -0.109 0.000 0.875 130 D CB 0.308 41.058 40.800 -0.083 0.000 0.966 130 D HN 0.469 nan 8.370 nan 0.000 0.512 131 Y N -0.835 119.341 120.300 -0.206 0.000 2.468 131 Y HA 0.343 4.893 4.550 -0.000 0.000 0.342 131 Y C 0.737 176.342 175.900 -0.491 0.000 1.021 131 Y CA -0.630 57.370 58.100 -0.168 0.000 1.079 131 Y CB 1.576 40.016 38.460 -0.034 0.000 1.226 131 Y HN -0.173 nan 8.280 nan 0.000 0.460 132 H N -1.372 117.772 119.070 0.123 0.000 3.436 132 H HA 0.282 4.838 4.556 -0.000 0.000 0.244 132 H C -0.590 174.767 175.328 0.049 0.000 1.009 132 H CA -0.128 55.959 56.048 0.065 0.000 1.129 132 H CB 0.762 30.537 29.762 0.022 0.000 1.473 132 H HN 0.383 nan 8.280 nan 0.000 0.510 133 N N 1.339 120.133 118.700 0.156 0.000 2.716 133 N HA 0.272 5.012 4.740 -0.000 0.000 0.253 133 N C -1.173 174.377 175.510 0.065 0.000 1.170 133 N CA -0.051 53.051 53.050 0.086 0.000 0.807 133 N CB 1.726 40.254 38.487 0.069 0.000 1.183 133 N HN 0.163 nan 8.380 nan 0.000 0.524 134 I N 1.820 122.411 120.570 0.036 0.000 2.307 134 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 134 I C 0.559 176.666 176.117 -0.017 0.000 1.021 134 I CA -0.627 60.672 61.300 -0.001 0.000 1.224 134 I CB 1.668 39.638 38.000 -0.050 0.000 1.376 134 I HN 0.207 nan 8.210 nan 0.000 0.470 135 L N 8.390 129.606 121.223 -0.012 0.000 2.456 135 L HA 0.286 4.626 4.340 -0.000 0.000 0.277 135 L C -0.747 176.117 176.870 -0.010 0.000 1.124 135 L CA -0.047 54.790 54.840 -0.006 0.000 0.880 135 L CB 0.443 42.500 42.059 -0.004 0.000 1.192 135 L HN 0.333 nan 8.230 nan 0.000 0.463 136 V N 5.976 125.897 119.914 0.011 0.000 2.459 136 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 136 V C -0.076 176.110 176.094 0.153 0.000 1.029 136 V CA -0.567 61.747 62.300 0.022 0.000 0.874 136 V CB 1.938 33.718 31.823 -0.072 0.000 0.985 136 V HN 0.521 nan 8.190 nan 0.000 0.438 137 V N 2.486 122.503 119.914 0.170 0.000 2.823 137 V HA 0.841 4.961 4.120 -0.000 0.000 0.312 137 V C 0.397 176.664 176.094 0.288 0.000 1.072 137 V CA -0.467 61.960 62.300 0.212 0.000 0.937 137 V CB 2.313 34.180 31.823 0.074 0.000 1.013 137 V HN 0.978 nan 8.190 nan 0.000 0.430 138 G N 1.879 110.761 108.800 0.137 0.000 2.660 138 G HA2 0.754 4.714 3.960 -0.000 0.000 0.305 138 G HA3 0.754 4.714 3.960 -0.000 0.000 0.305 138 G C -0.645 174.196 174.900 -0.099 0.000 1.329 138 G CA 0.001 45.103 45.100 0.004 0.000 1.000 138 G HN 1.151 nan 8.290 nan 0.000 0.514 139 A N 2.736 125.534 122.820 -0.037 0.000 2.515 139 A HA 0.888 5.208 4.320 -0.000 0.000 0.298 139 A C -1.485 176.082 177.584 -0.029 0.000 1.059 139 A CA -0.713 51.301 52.037 -0.038 0.000 0.698 139 A CB 2.148 21.141 19.000 -0.011 0.000 1.289 139 A HN 0.481 nan 8.150 nan 0.000 0.404 140 D N 0.662 121.048 120.400 -0.023 0.000 2.878 140 D HA 0.223 4.863 4.640 -0.000 0.000 0.211 140 D C -1.283 175.015 176.300 -0.003 0.000 1.271 140 D CA -0.342 53.645 54.000 -0.021 0.000 0.845 140 D CB 1.990 42.772 40.800 -0.031 0.000 1.679 140 D HN 0.543 nan 8.370 nan 0.000 0.536 141 K N 3.399 123.789 120.400 -0.017 0.000 2.655 141 K HA 0.299 4.619 4.320 -0.000 0.000 0.213 141 K C 1.190 177.756 176.600 -0.057 0.000 1.126 141 K CA -0.308 55.969 56.287 -0.016 0.000 1.076 141 K CB -0.003 32.484 32.500 -0.021 0.000 1.644 141 K HN 0.346 nan 8.250 nan 0.000 0.523 142 L N 0.615 121.815 121.223 -0.038 0.000 2.129 142 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 142 L C 2.241 179.041 176.870 -0.117 0.000 1.087 142 L CA 1.631 56.418 54.840 -0.088 0.000 0.757 142 L CB -0.667 41.382 42.059 -0.017 0.000 0.896 142 L HN 0.581 nan 8.230 nan 0.000 0.434 143 S N 0.895 116.500 115.700 -0.159 0.000 2.402 143 S HA -0.255 4.215 4.470 -0.000 0.000 0.233 143 S C 1.786 176.200 174.600 -0.311 0.000 1.030 143 S CA 1.546 59.510 58.200 -0.394 0.000 1.003 143 S CB -0.488 62.244 63.200 -0.780 0.000 0.813 143 S HN 0.640 nan 8.310 nan 0.000 0.477 144 K N 1.748 122.025 120.400 -0.205 0.000 2.432 144 K HA 0.145 4.465 4.320 -0.000 0.000 0.196 144 K C 1.864 178.384 176.600 -0.133 0.000 1.038 144 K CA 1.181 57.372 56.287 -0.160 0.000 0.986 144 K CB -0.625 31.805 32.500 -0.117 0.000 0.782 144 K HN 0.753 nan 8.250 nan 0.000 0.485 145 I N -1.922 118.565 120.570 -0.138 0.000 4.025 145 I HA 0.204 4.374 4.170 -0.000 0.000 0.336 145 I C -0.546 175.501 176.117 -0.116 0.000 1.390 145 I CA -0.676 60.549 61.300 -0.126 0.000 1.099 145 I CB 0.614 38.527 38.000 -0.144 0.000 1.049 145 I HN -0.220 nan 8.210 nan 0.000 0.394 146 T N 2.190 116.688 114.554 -0.093 0.000 2.856 146 T HA 0.145 4.495 4.350 -0.000 0.000 0.292 146 T C -0.349 174.372 174.700 0.035 0.000 0.980 146 T CA 0.125 62.232 62.100 0.012 0.000 1.091 146 T CB 1.299 70.237 68.868 0.117 0.000 0.936 146 T HN 0.196 nan 8.240 nan 0.000 0.503 147 D N 3.061 123.512 120.400 0.085 0.000 2.380 147 D HA 0.157 4.797 4.640 -0.000 0.000 0.230 147 D C 1.077 177.477 176.300 0.167 0.000 1.154 147 D CA -0.519 53.533 54.000 0.086 0.000 0.859 147 D CB 0.435 41.276 40.800 0.068 0.000 1.045 147 D HN 0.400 nan 8.370 nan 0.000 0.495 148 L N 2.759 124.085 121.223 0.172 0.000 2.549 148 L HA -0.065 4.275 4.340 -0.000 0.000 0.229 148 L C 2.003 179.078 176.870 0.342 0.000 1.158 148 L CA 1.094 56.125 54.840 0.318 0.000 0.842 148 L CB -0.573 41.603 42.059 0.196 0.000 0.952 148 L HN 0.493 nan 8.230 nan 0.000 0.452 149 T N -5.182 109.495 114.554 0.205 0.000 3.129 149 T HA -0.034 4.316 4.350 -0.000 0.000 0.251 149 T C 0.464 175.264 174.700 0.166 0.000 1.117 149 T CA -0.135 62.077 62.100 0.185 0.000 1.034 149 T CB -0.162 68.772 68.868 0.110 0.000 0.968 149 T HN 0.095 nan 8.240 nan 0.000 0.526 150 D N 1.531 122.038 120.400 0.178 0.000 2.479 150 D HA 0.264 4.904 4.640 -0.000 0.000 0.247 150 D C 1.494 177.902 176.300 0.181 0.000 1.119 150 D CA -0.904 53.188 54.000 0.153 0.000 0.922 150 D CB 0.818 41.701 40.800 0.139 0.000 1.014 150 D HN 0.332 nan 8.370 nan 0.000 0.510 151 R N 1.301 121.892 120.500 0.152 0.000 2.200 151 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 151 R C 1.166 177.566 176.300 0.168 0.000 1.127 151 R CA 1.252 57.434 56.100 0.138 0.000 0.989 151 R CB -0.324 29.995 30.300 0.032 0.000 0.869 151 R HN 0.163 nan 8.270 nan 0.000 0.459 152 S N 0.712 116.516 115.700 0.173 0.000 2.359 152 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 152 S C 1.921 176.598 174.600 0.129 0.000 1.039 152 S CA 2.085 60.391 58.200 0.177 0.000 1.042 152 S CB -0.414 62.881 63.200 0.158 0.000 0.915 152 S HN 0.754 nan 8.310 nan 0.000 0.439 153 T N -0.944 113.713 114.554 0.171 0.000 3.001 153 T HA 0.528 4.878 4.350 -0.000 0.000 0.251 153 T C 1.757 176.607 174.700 0.250 0.000 1.040 153 T CA 0.473 62.699 62.100 0.210 0.000 0.985 153 T CB -0.041 69.110 68.868 0.472 0.000 1.011 153 T HN 0.311 nan 8.240 nan 0.000 0.509 154 A N 2.145 125.113 122.820 0.247 0.000 1.933 154 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 154 A C 2.444 180.162 177.584 0.224 0.000 1.175 154 A CA 1.832 54.076 52.037 0.345 0.000 0.628 154 A CB -0.980 18.264 19.000 0.406 0.000 0.814 154 A HN 0.907 nan 8.150 nan 0.000 0.444 155 V N -3.076 116.771 119.914 -0.112 0.000 3.649 155 V HA 0.216 4.336 4.120 -0.000 0.000 0.275 155 V C 1.736 177.694 176.094 -0.226 0.000 1.281 155 V CA 0.917 62.939 62.300 -0.462 0.000 1.143 155 V CB -0.197 31.340 31.823 -0.477 0.000 0.892 155 V HN 0.443 nan 8.190 nan 0.000 0.441 156 L N -0.932 120.164 121.223 -0.213 0.000 2.145 156 L HA 0.362 4.702 4.340 -0.000 0.000 0.201 156 L C 0.984 177.605 176.870 -0.415 0.000 1.075 156 L CA 0.652 55.229 54.840 -0.439 0.000 0.773 156 L CB 0.147 41.716 42.059 -0.817 0.000 0.936 156 L HN 0.318 nan 8.230 nan 0.000 0.451 157 F N -0.536 119.530 119.950 0.193 0.000 2.371 157 F HA 0.508 5.035 4.527 -0.000 0.000 0.329 157 F C 0.844 176.874 175.800 0.383 0.000 1.107 157 F CA -0.249 57.887 58.000 0.226 0.000 1.137 157 F CB 1.092 40.190 39.000 0.163 0.000 1.214 157 F HN -0.108 nan 8.300 nan 0.000 0.536 158 G N 0.471 109.586 108.800 0.525 0.000 2.727 158 G HA2 0.516 4.476 3.960 -0.000 0.000 0.289 158 G HA3 0.516 4.476 3.960 -0.000 0.000 0.289 158 G C -2.063 173.052 174.900 0.359 0.000 1.418 158 G CA -0.807 44.619 45.100 0.543 0.000 0.818 158 G HN 0.430 nan 8.290 nan 0.000 0.486 159 D N -0.960 119.642 120.400 0.335 0.000 2.374 159 D HA 0.753 5.393 4.640 -0.000 0.000 0.239 159 D C 0.301 176.647 176.300 0.076 0.000 0.991 159 D CA 0.272 54.377 54.000 0.175 0.000 0.960 159 D CB 2.090 42.991 40.800 0.167 0.000 1.284 159 D HN 1.004 nan 8.370 nan 0.000 0.512 160 G N -1.195 107.611 108.800 0.011 0.000 2.320 160 G HA2 0.591 4.551 3.960 -0.000 0.000 0.297 160 G HA3 0.591 4.551 3.960 -0.000 0.000 0.297 160 G C -2.053 172.807 174.900 -0.067 0.000 1.344 160 G CA -0.151 44.898 45.100 -0.086 0.000 0.851 160 G HN 0.658 nan 8.290 nan 0.000 0.567 161 A N -1.370 121.394 122.820 -0.093 0.000 2.594 161 A HA 1.043 5.363 4.320 -0.000 0.000 0.295 161 A C -0.101 177.372 177.584 -0.184 0.000 1.071 161 A CA 0.217 52.196 52.037 -0.096 0.000 0.685 161 A CB 1.769 20.769 19.000 -0.000 0.000 1.285 161 A HN 2.376 nan 8.150 nan 0.000 0.405 162 G N -0.786 107.857 108.800 -0.262 0.000 2.612 162 G HA2 0.914 4.874 3.960 -0.000 0.000 0.298 162 G HA3 0.914 4.874 3.960 -0.000 0.000 0.298 162 G C -0.778 173.949 174.900 -0.288 0.000 1.336 162 G CA 0.044 44.921 45.100 -0.371 0.000 0.953 162 G HN 2.054 nan 8.290 nan 0.000 0.482 163 A N -0.403 122.253 122.820 -0.273 0.000 2.604 163 A HA 0.926 5.246 4.320 -0.000 0.000 0.295 163 A C -0.777 176.804 177.584 -0.004 0.000 1.067 163 A CA -0.136 51.874 52.037 -0.045 0.000 0.683 163 A CB 1.642 20.587 19.000 -0.092 0.000 1.281 163 A HN 2.289 nan 8.150 nan 0.000 0.407 164 V N -1.026 118.979 119.914 0.152 0.000 3.147 164 V HA 0.784 4.904 4.120 -0.000 0.000 0.306 164 V C -1.227 174.909 176.094 0.069 0.000 1.209 164 V CA -0.978 61.413 62.300 0.151 0.000 1.023 164 V CB 1.865 33.845 31.823 0.263 0.000 1.059 164 V HN 0.754 nan 8.190 nan 0.000 0.435 165 I N 3.819 124.415 120.570 0.043 0.000 2.336 165 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 165 I C -0.342 175.773 176.117 -0.002 0.000 0.991 165 I CA -0.671 60.637 61.300 0.014 0.000 1.227 165 I CB 1.472 39.479 38.000 0.012 0.000 1.366 165 I HN 0.485 nan 8.210 nan 0.000 0.466 166 I N 5.127 125.689 120.570 -0.014 0.000 2.359 166 I HA 0.688 4.858 4.170 -0.000 0.000 0.294 166 I C 0.676 176.786 176.117 -0.011 0.000 0.987 166 I CA 0.036 61.316 61.300 -0.032 0.000 1.225 166 I CB 1.123 39.089 38.000 -0.056 0.000 1.366 166 I HN 0.724 nan 8.210 nan 0.000 0.466 167 G N 5.683 114.472 108.800 -0.018 0.000 2.570 167 G HA2 0.344 4.304 3.960 -0.000 0.000 0.310 167 G HA3 0.344 4.304 3.960 -0.000 0.000 0.310 167 G C -1.382 173.514 174.900 -0.006 0.000 1.266 167 G CA -0.575 44.529 45.100 0.007 0.000 0.825 167 G HN 0.454 nan 8.290 nan 0.000 0.483 168 E N 0.230 120.440 120.200 0.017 0.000 2.167 168 E HA 0.453 4.803 4.350 -0.000 0.000 0.284 168 E C 0.227 176.823 176.600 -0.007 0.000 1.016 168 E CA -0.531 55.874 56.400 0.009 0.000 0.817 168 E CB 1.988 31.710 29.700 0.037 0.000 1.080 168 E HN 0.530 nan 8.360 nan 0.000 0.397 169 V N 0.525 120.424 119.914 -0.025 0.000 2.973 169 V HA 0.542 4.662 4.120 -0.000 0.000 0.314 169 V C 0.428 176.508 176.094 -0.023 0.000 1.066 169 V CA -0.934 61.342 62.300 -0.040 0.000 1.021 169 V CB 1.544 33.323 31.823 -0.073 0.000 1.076 169 V HN 0.687 nan 8.190 nan 0.000 0.462 170 S N 0.004 115.690 115.700 -0.023 0.000 2.713 170 S HA 0.403 4.873 4.470 -0.000 0.000 0.277 170 S C 0.191 174.788 174.600 -0.006 0.000 1.168 170 S CA -0.024 58.170 58.200 -0.010 0.000 0.994 170 S CB 0.442 63.638 63.200 -0.006 0.000 1.054 170 S HN 0.993 nan 8.310 nan 0.000 0.555 171 E N 0.007 120.208 120.200 0.002 0.000 2.202 171 E HA -0.206 4.144 4.350 -0.000 0.000 0.214 171 E C 0.742 177.347 176.600 0.008 0.000 1.303 171 E CA 0.427 56.831 56.400 0.007 0.000 0.714 171 E CB -2.343 27.364 29.700 0.011 0.000 1.130 171 E HN 1.413 nan 8.360 nan 0.000 0.356 172 G N 0.438 109.242 108.800 0.006 0.000 2.366 172 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.299 172 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.299 172 G C 0.328 175.234 174.900 0.010 0.000 1.020 172 G CA 1.126 46.231 45.100 0.009 0.000 1.026 172 G HN 0.371 nan 8.290 nan 0.000 0.512 173 R N -0.740 119.760 120.500 0.000 0.000 2.740 173 R HA 0.787 5.127 4.340 -0.000 0.000 0.223 173 R C 1.146 177.438 176.300 -0.013 0.000 1.362 173 R CA 0.043 56.141 56.100 -0.003 0.000 1.069 173 R CB 0.510 30.797 30.300 -0.023 0.000 1.739 173 R HN 1.368 nan 8.270 nan 0.000 0.533 174 G N 0.397 109.180 108.800 -0.027 0.000 2.482 174 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.214 174 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.214 174 G C -0.451 174.453 174.900 0.007 0.000 1.271 174 G CA -0.758 44.322 45.100 -0.034 0.000 0.944 174 G HN 0.447 nan 8.290 nan 0.000 0.568 175 I N 1.586 122.160 120.570 0.007 0.000 2.471 175 I HA 0.250 4.420 4.170 -0.000 0.000 0.286 175 I C 1.480 177.634 176.117 0.062 0.000 1.079 175 I CA 0.015 61.339 61.300 0.040 0.000 1.398 175 I CB 0.711 38.722 38.000 0.017 0.000 1.403 175 I HN 0.459 nan 8.210 nan 0.000 0.530 176 I N 3.705 124.324 120.570 0.082 0.000 3.039 176 I HA 0.036 4.206 4.170 -0.000 0.000 0.270 176 I C 0.712 176.883 176.117 0.090 0.000 1.150 176 I CA 0.460 61.805 61.300 0.075 0.000 1.448 176 I CB 0.253 38.292 38.000 0.065 0.000 1.197 176 I HN 0.711 nan 8.210 nan 0.000 0.450 177 S N 0.019 115.792 115.700 0.122 0.000 2.565 177 S HA 0.605 5.075 4.470 -0.000 0.000 0.269 177 S C -1.148 173.574 174.600 0.204 0.000 1.153 177 S CA -0.665 57.602 58.200 0.112 0.000 0.835 177 S CB 1.849 65.076 63.200 0.044 0.000 1.122 177 S HN 0.262 nan 8.310 nan 0.000 0.462 178 Y N -0.802 119.514 120.300 0.027 0.000 2.670 178 Y HA 0.847 5.397 4.550 -0.000 0.000 0.334 178 Y C -1.260 174.661 175.900 0.035 0.000 1.185 178 Y CA -0.811 57.308 58.100 0.031 0.000 1.053 178 Y CB 1.320 39.779 38.460 -0.002 0.000 1.298 178 Y HN 0.963 nan 8.280 nan 0.000 0.459 179 E N 2.833 123.156 120.200 0.206 0.000 2.367 179 E HA 0.385 4.735 4.350 -0.000 0.000 0.292 179 E C -1.921 174.780 176.600 0.169 0.000 0.900 179 E CA -0.803 55.667 56.400 0.117 0.000 0.807 179 E CB 1.107 30.909 29.700 0.170 0.000 1.337 179 E HN 0.684 nan 8.360 nan 0.000 0.394 180 M N 2.658 122.271 119.600 0.022 0.000 2.294 180 M HA 0.617 5.097 4.480 -0.000 0.000 0.335 180 M C 0.165 176.213 176.300 -0.421 0.000 1.079 180 M CA -0.567 54.582 55.300 -0.253 0.000 0.982 180 M CB 1.075 33.330 32.600 -0.576 0.000 1.651 180 M HN 0.635 nan 8.290 nan 0.000 0.437 181 G N 0.532 108.765 108.800 -0.946 0.000 2.680 181 G HA2 0.749 4.709 3.960 -0.000 0.000 0.290 181 G HA3 0.749 4.709 3.960 -0.000 0.000 0.290 181 G C -1.680 172.422 174.900 -1.330 0.000 1.355 181 G CA -0.472 43.804 45.100 -1.374 0.000 0.903 181 G HN 0.634 nan 8.290 nan 0.000 0.474 182 S N -0.884 114.302 115.700 -0.857 0.000 2.550 182 S HA 0.607 5.077 4.470 -0.000 0.000 0.270 182 S C -2.404 172.243 174.600 0.079 0.000 1.145 182 S CA -0.597 57.449 58.200 -0.258 0.000 0.852 182 S CB 2.286 65.442 63.200 -0.073 0.000 1.119 182 S HN 0.658 nan 8.310 nan 0.000 0.465 183 D N 1.880 122.395 120.400 0.191 0.000 2.351 183 D HA 0.313 4.953 4.640 -0.000 0.000 0.235 183 D C 0.898 177.249 176.300 0.084 0.000 1.331 183 D CA -0.082 54.042 54.000 0.206 0.000 0.959 183 D CB 0.625 41.632 40.800 0.346 0.000 1.432 183 D HN 0.689 nan 8.370 nan 0.000 0.544 184 G N 1.410 110.242 108.800 0.052 0.000 2.535 184 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 184 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 184 G C 1.386 176.278 174.900 -0.013 0.000 1.122 184 G CA 1.455 46.562 45.100 0.013 0.000 0.769 184 G HN 0.528 nan 8.290 nan 0.000 0.549 185 T N -2.297 112.257 114.554 -0.001 0.000 3.007 185 T HA 0.099 4.449 4.350 -0.000 0.000 0.270 185 T C 2.124 176.777 174.700 -0.077 0.000 1.107 185 T CA 1.206 63.291 62.100 -0.024 0.000 1.118 185 T CB 0.030 68.907 68.868 0.015 0.000 0.889 185 T HN 0.153 nan 8.240 nan 0.000 0.506 186 G N 0.204 108.963 108.800 -0.068 0.000 3.233 186 G HA2 0.396 4.356 3.960 -0.000 0.000 0.227 186 G HA3 0.396 4.356 3.960 -0.000 0.000 0.227 186 G C 1.341 176.172 174.900 -0.116 0.000 1.175 186 G CA 0.097 45.150 45.100 -0.078 0.000 0.781 186 G HN 0.566 nan 8.290 nan 0.000 0.542 187 G N 1.861 110.597 108.800 -0.107 0.000 2.462 187 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 187 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 187 G C 1.703 176.559 174.900 -0.073 0.000 1.121 187 G CA 1.052 46.117 45.100 -0.058 0.000 0.758 187 G HN 0.615 nan 8.290 nan 0.000 0.559 188 K N -0.167 120.094 120.400 -0.232 0.000 2.365 188 K HA 0.010 4.330 4.320 -0.000 0.000 0.199 188 K C 1.556 178.156 176.600 -0.000 0.000 1.045 188 K CA 0.872 57.019 56.287 -0.233 0.000 0.962 188 K CB -0.182 32.125 32.500 -0.321 0.000 0.759 188 K HN 0.287 nan 8.250 nan 0.000 0.469 189 H N 0.356 119.519 119.070 0.154 0.000 2.548 189 H HA 0.211 4.767 4.556 -0.000 0.000 0.265 189 H C -0.243 175.210 175.328 0.209 0.000 0.969 189 H CA 0.209 56.359 56.048 0.171 0.000 1.155 189 H CB 0.403 30.231 29.762 0.109 0.000 1.394 189 H HN 0.054 nan 8.280 nan 0.000 0.570 190 L N 1.227 122.653 121.223 0.338 0.000 2.969 190 L HA 0.180 4.520 4.340 -0.000 0.000 0.250 190 L C -1.751 175.267 176.870 0.245 0.000 0.953 190 L CA -0.834 54.151 54.840 0.242 0.000 1.066 190 L CB 0.312 42.513 42.059 0.236 0.000 1.497 190 L HN 0.078 nan 8.230 nan 0.000 0.512 191 Y N 2.578 122.902 120.300 0.040 0.000 2.655 191 Y HA 0.664 5.214 4.550 -0.000 0.000 0.336 191 Y C -1.743 174.155 175.900 -0.002 0.000 1.154 191 Y CA -1.644 56.461 58.100 0.009 0.000 1.055 191 Y CB 1.458 39.919 38.460 0.001 0.000 1.295 191 Y HN 0.403 nan 8.280 nan 0.000 0.465 192 L N 3.479 124.718 121.223 0.027 0.000 2.259 192 L HA 0.276 4.616 4.340 -0.000 0.000 0.288 192 L C -0.166 176.745 176.870 0.069 0.000 1.051 192 L CA -0.323 54.486 54.840 -0.051 0.000 0.824 192 L CB 0.291 42.340 42.059 -0.017 0.000 1.206 192 L HN 0.828 nan 8.230 nan 0.000 0.429 193 D N 4.229 124.607 120.400 -0.038 0.000 2.412 193 D HA -0.077 4.563 4.640 -0.000 0.000 0.257 193 D C 0.801 177.156 176.300 0.091 0.000 1.217 193 D CA 0.050 54.129 54.000 0.132 0.000 0.897 193 D CB 1.312 42.143 40.800 0.052 0.000 1.132 193 D HN 0.493 nan 8.370 nan 0.000 0.493 194 K N 3.257 123.725 120.400 0.113 0.000 1.987 194 K HA -0.170 4.150 4.320 -0.000 0.000 0.216 194 K C 1.454 178.078 176.600 0.040 0.000 1.051 194 K CA 1.592 57.916 56.287 0.062 0.000 0.942 194 K CB -0.296 32.236 32.500 0.054 0.000 0.722 194 K HN 0.431 nan 8.250 nan 0.000 0.444 195 D N -0.363 120.064 120.400 0.045 0.000 2.103 195 D HA -0.163 4.477 4.640 -0.000 0.000 0.190 195 D C 1.990 178.302 176.300 0.021 0.000 0.997 195 D CA 1.660 55.678 54.000 0.030 0.000 0.833 195 D CB -0.743 40.078 40.800 0.035 0.000 0.961 195 D HN 0.186 nan 8.370 nan 0.000 0.447 196 T N -1.397 113.171 114.554 0.023 0.000 2.951 196 T HA 0.139 4.489 4.350 -0.000 0.000 0.268 196 T C 1.320 176.015 174.700 -0.008 0.000 1.073 196 T CA 1.417 63.522 62.100 0.008 0.000 1.134 196 T CB -0.357 68.518 68.868 0.010 0.000 0.884 196 T HN 0.400 nan 8.240 nan 0.000 0.479 197 G N 1.588 110.383 108.800 -0.009 0.000 2.168 197 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.257 197 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.257 197 G C -0.018 174.854 174.900 -0.048 0.000 0.997 197 G CA 0.264 45.349 45.100 -0.025 0.000 0.708 197 G HN 0.434 nan 8.290 nan 0.000 0.520 198 K N -0.426 119.941 120.400 -0.055 0.000 2.259 198 K HA 0.572 4.892 4.320 -0.000 0.000 0.249 198 K C 0.269 176.794 176.600 -0.126 0.000 0.942 198 K CA -1.160 55.083 56.287 -0.074 0.000 0.816 198 K CB 2.290 34.764 32.500 -0.043 0.000 1.155 198 K HN 0.261 nan 8.250 nan 0.000 0.428 199 L N 2.304 123.440 121.223 -0.145 0.000 2.455 199 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 199 L C -0.379 176.373 176.870 -0.196 0.000 1.174 199 L CA 0.349 55.068 54.840 -0.202 0.000 0.869 199 L CB 0.301 42.214 42.059 -0.243 0.000 1.130 199 L HN 0.222 nan 8.230 nan 0.000 0.474 200 K N 7.637 127.815 120.400 -0.370 0.000 2.358 200 K HA 0.439 4.759 4.320 -0.000 0.000 0.260 200 K C -1.043 175.453 176.600 -0.172 0.000 0.956 200 K CA -0.349 55.724 56.287 -0.357 0.000 0.834 200 K CB 2.003 34.021 32.500 -0.803 0.000 1.102 200 K HN 0.721 nan 8.250 nan 0.000 0.431 201 M N 2.594 122.212 119.600 0.031 0.000 2.393 201 M HA 0.260 4.740 4.480 -0.000 0.000 0.299 201 M C -1.179 175.227 176.300 0.177 0.000 1.103 201 M CA -0.511 54.878 55.300 0.148 0.000 0.910 201 M CB 1.903 34.636 32.600 0.222 0.000 1.659 201 M HN 0.571 nan 8.290 nan 0.000 0.445 202 N N 3.026 121.857 118.700 0.219 0.000 2.558 202 N HA 0.287 5.027 4.740 -0.000 0.000 0.233 202 N C 0.910 176.515 175.510 0.159 0.000 1.038 202 N CA 0.059 53.226 53.050 0.195 0.000 0.934 202 N CB 1.020 39.666 38.487 0.265 0.000 1.175 202 N HN 0.892 nan 8.380 nan 0.000 0.512 203 G N 3.153 112.042 108.800 0.148 0.000 2.631 203 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 203 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 203 G C 1.584 176.573 174.900 0.149 0.000 1.214 203 G CA 0.492 45.685 45.100 0.156 0.000 0.785 203 G HN 0.523 nan 8.290 nan 0.000 0.596 204 R N 0.283 120.830 120.500 0.079 0.000 2.096 204 R HA -0.083 4.257 4.340 -0.000 0.000 0.240 204 R C 2.549 178.873 176.300 0.040 0.000 1.139 204 R CA 1.448 57.570 56.100 0.037 0.000 0.952 204 R CB -0.509 29.780 30.300 -0.018 0.000 0.854 204 R HN 0.384 nan 8.270 nan 0.000 0.436 205 E N 0.011 120.179 120.200 -0.054 0.000 2.153 205 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 205 E C 2.064 178.618 176.600 -0.076 0.000 0.988 205 E CA 0.830 57.091 56.400 -0.232 0.000 0.811 205 E CB -0.087 29.122 29.700 -0.817 0.000 0.746 205 E HN 0.127 nan 8.360 nan 0.000 0.466 206 V N 0.563 120.517 119.914 0.066 0.000 2.535 206 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 206 V C 2.014 178.177 176.094 0.116 0.000 1.045 206 V CA 1.035 63.438 62.300 0.172 0.000 1.058 206 V CB -0.501 31.481 31.823 0.266 0.000 0.689 206 V HN 0.138 nan 8.190 nan 0.000 0.461 207 F N 1.295 121.242 119.950 -0.006 0.000 2.046 207 F HA -0.240 4.287 4.527 -0.000 0.000 0.297 207 F C 2.540 178.281 175.800 -0.099 0.000 1.123 207 F CA 2.064 60.031 58.000 -0.055 0.000 1.199 207 F CB -0.130 38.850 39.000 -0.033 0.000 0.972 207 F HN -0.031 nan 8.300 nan 0.000 0.474 208 K N -0.450 120.130 120.400 0.300 0.000 2.059 208 K HA -0.282 4.038 4.320 -0.000 0.000 0.212 208 K C 2.056 178.677 176.600 0.037 0.000 1.050 208 K CA 2.234 58.616 56.287 0.159 0.000 0.927 208 K CB -0.802 31.753 32.500 0.091 0.000 0.714 208 K HN 0.401 nan 8.250 nan 0.000 0.447 209 F N 1.419 121.304 119.950 -0.109 0.000 2.113 209 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 209 F C 2.270 177.883 175.800 -0.312 0.000 1.103 209 F CA 1.339 59.242 58.000 -0.161 0.000 1.248 209 F CB -0.274 38.665 39.000 -0.100 0.000 0.999 209 F HN -0.009 nan 8.300 nan 0.000 0.475 210 A N 0.842 123.231 122.820 -0.718 0.000 1.859 210 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 210 A C 2.366 179.530 177.584 -0.700 0.000 1.198 210 A CA 3.096 54.401 52.037 -1.219 0.000 0.629 210 A CB -1.785 16.301 19.000 -1.524 0.000 0.830 210 A HN 0.579 nan 8.150 nan 0.000 0.446 211 V N -1.481 118.150 119.914 -0.471 0.000 2.282 211 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 211 V C 2.289 178.239 176.094 -0.240 0.000 1.057 211 V CA 2.439 64.574 62.300 -0.274 0.000 1.032 211 V CB -1.156 30.580 31.823 -0.145 0.000 0.645 211 V HN 0.554 nan 8.190 nan 0.000 0.447 212 R N -0.248 120.085 120.500 -0.278 0.000 2.066 212 R HA 0.025 4.365 4.340 -0.000 0.000 0.232 212 R C 2.325 178.411 176.300 -0.356 0.000 1.131 212 R CA 1.841 57.785 56.100 -0.259 0.000 0.955 212 R CB -0.592 29.577 30.300 -0.218 0.000 0.851 212 R HN 0.529 nan 8.270 nan 0.000 0.432 213 I N 0.879 121.092 120.570 -0.596 0.000 2.315 213 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 213 I C 2.032 177.912 176.117 -0.395 0.000 1.117 213 I CA 1.497 62.380 61.300 -0.695 0.000 1.404 213 I CB -0.003 37.286 38.000 -1.186 0.000 1.071 213 I HN 0.160 nan 8.210 nan 0.000 0.419 214 M N -0.673 118.784 119.600 -0.239 0.000 2.123 214 M HA -0.051 4.429 4.480 -0.000 0.000 0.263 214 M C 2.278 178.589 176.300 0.019 0.000 1.069 214 M CA 1.701 57.007 55.300 0.010 0.000 1.133 214 M CB -1.068 31.606 32.600 0.123 0.000 1.356 214 M HN 0.373 nan 8.290 nan 0.000 0.415 215 G N 0.520 109.286 108.800 -0.057 0.000 2.421 215 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 215 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 215 G C 1.038 175.883 174.900 -0.091 0.000 1.171 215 G CA 1.175 46.229 45.100 -0.076 0.000 0.775 215 G HN 0.347 nan 8.290 nan 0.000 0.543 216 D N 1.014 121.338 120.400 -0.127 0.000 2.097 216 D HA -0.015 4.625 4.640 -0.000 0.000 0.197 216 D C 2.828 179.079 176.300 -0.081 0.000 0.984 216 D CA 1.267 55.195 54.000 -0.120 0.000 0.826 216 D CB -0.530 40.169 40.800 -0.170 0.000 0.973 216 D HN 0.303 nan 8.370 nan 0.000 0.460 217 A N 0.621 123.390 122.820 -0.085 0.000 1.969 217 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 217 A C 2.415 180.048 177.584 0.081 0.000 1.169 217 A CA 1.627 53.680 52.037 0.027 0.000 0.635 217 A CB -0.413 18.644 19.000 0.095 0.000 0.810 217 A HN 0.150 nan 8.150 nan 0.000 0.445 218 S N -0.304 115.439 115.700 0.072 0.000 2.368 218 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 218 S C 2.013 176.625 174.600 0.020 0.000 1.029 218 S CA 1.768 60.018 58.200 0.084 0.000 0.988 218 S CB -0.598 62.641 63.200 0.064 0.000 0.838 218 S HN 0.676 nan 8.310 nan 0.000 0.462 219 T N 2.257 116.798 114.554 -0.022 0.000 2.788 219 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 219 T C 1.895 176.589 174.700 -0.009 0.000 1.044 219 T CA 1.042 63.122 62.100 -0.034 0.000 1.139 219 T CB -0.131 68.707 68.868 -0.051 0.000 0.867 219 T HN 0.349 nan 8.240 nan 0.000 0.454 220 R N 0.605 121.108 120.500 0.006 0.000 2.062 220 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 220 R C 2.767 179.082 176.300 0.024 0.000 1.128 220 R CA 1.474 57.583 56.100 0.015 0.000 0.960 220 R CB -0.801 29.515 30.300 0.028 0.000 0.855 220 R HN 0.444 nan 8.270 nan 0.000 0.432 221 V N -1.183 118.761 119.914 0.050 0.000 2.407 221 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 221 V C 2.237 178.358 176.094 0.044 0.000 1.055 221 V CA 1.520 63.853 62.300 0.056 0.000 1.049 221 V CB -0.838 31.046 31.823 0.102 0.000 0.662 221 V HN -0.002 nan 8.190 nan 0.000 0.455 222 V N 0.783 120.720 119.914 0.038 0.000 2.307 222 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 222 V C 2.759 178.861 176.094 0.014 0.000 1.045 222 V CA 2.475 64.791 62.300 0.027 0.000 1.024 222 V CB -0.851 30.977 31.823 0.009 0.000 0.651 222 V HN 0.577 nan 8.190 nan 0.000 0.449 223 E N 0.017 120.220 120.200 0.005 0.000 2.110 223 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 223 E C 2.267 178.867 176.600 0.000 0.000 0.988 223 E CA 1.143 57.542 56.400 -0.001 0.000 0.804 223 E CB -0.171 29.525 29.700 -0.006 0.000 0.745 223 E HN 0.503 nan 8.360 nan 0.000 0.458 224 K N 0.648 121.049 120.400 0.000 0.000 2.283 224 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 224 K C 1.606 178.205 176.600 -0.001 0.000 1.048 224 K CA 1.024 57.306 56.287 -0.008 0.000 0.948 224 K CB 0.060 32.548 32.500 -0.021 0.000 0.742 224 K HN 0.062 nan 8.250 nan 0.000 0.458 225 A N 0.711 123.537 122.820 0.011 0.000 2.275 225 A HA 0.085 4.405 4.320 -0.000 0.000 0.212 225 A C -0.104 177.489 177.584 0.015 0.000 1.201 225 A CA 0.136 52.184 52.037 0.019 0.000 0.843 225 A CB -0.150 18.870 19.000 0.033 0.000 0.873 225 A HN 0.571 nan 8.150 nan 0.000 0.492 226 N N -1.201 117.504 118.700 0.008 0.000 2.746 226 N HA -0.121 4.619 4.740 -0.000 0.000 0.250 226 N C -0.622 174.893 175.510 0.008 0.000 1.055 226 N CA 0.968 54.022 53.050 0.006 0.000 0.699 226 N CB -1.504 36.987 38.487 0.006 0.000 0.919 226 N HN 0.560 nan 8.380 nan 0.000 0.548 227 L N -1.626 119.602 121.223 0.009 0.000 2.194 227 L HA 0.774 5.114 4.340 -0.000 0.000 0.248 227 L C 0.627 177.498 176.870 0.001 0.000 1.071 227 L CA -0.752 54.093 54.840 0.009 0.000 0.901 227 L CB 1.986 44.056 42.059 0.018 0.000 1.497 227 L HN 0.245 nan 8.230 nan 0.000 0.442 228 T N -4.200 110.354 114.554 -0.001 0.000 2.896 228 T HA 0.180 4.530 4.350 -0.000 0.000 0.297 228 T C 0.651 175.342 174.700 -0.015 0.000 1.108 228 T CA 0.007 62.101 62.100 -0.011 0.000 1.004 228 T CB 1.583 70.445 68.868 -0.011 0.000 1.159 228 T HN 0.643 nan 8.240 nan 0.000 0.499 229 S N 0.230 115.912 115.700 -0.031 0.000 2.462 229 S HA -0.178 4.292 4.470 -0.000 0.000 0.243 229 S C 0.947 175.534 174.600 -0.022 0.000 1.003 229 S CA 1.542 59.717 58.200 -0.042 0.000 0.970 229 S CB -0.852 62.308 63.200 -0.066 0.000 0.762 229 S HN 0.727 nan 8.310 nan 0.000 0.510 230 D N 2.057 122.449 120.400 -0.014 0.000 2.123 230 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 230 D C 1.515 177.818 176.300 0.004 0.000 0.976 230 D CA 1.235 55.232 54.000 -0.005 0.000 0.831 230 D CB -0.534 40.263 40.800 -0.005 0.000 0.974 230 D HN 0.557 nan 8.370 nan 0.000 0.469 231 D N 0.373 120.778 120.400 0.008 0.000 2.312 231 D HA -0.056 4.584 4.640 -0.000 0.000 0.211 231 D C 0.549 176.865 176.300 0.028 0.000 0.964 231 D CA 0.326 54.337 54.000 0.018 0.000 0.877 231 D CB 0.609 41.422 40.800 0.020 0.000 0.924 231 D HN 0.171 nan 8.370 nan 0.000 0.515 232 I N 2.409 122.995 120.570 0.026 0.000 2.452 232 I HA -0.016 4.154 4.170 -0.000 0.000 0.287 232 I C 1.147 177.289 176.117 0.042 0.000 1.079 232 I CA 0.024 61.350 61.300 0.043 0.000 1.387 232 I CB 0.927 38.954 38.000 0.044 0.000 1.404 232 I HN -0.211 nan 8.210 nan 0.000 0.522 233 D N 5.339 125.767 120.400 0.046 0.000 2.162 233 D HA 0.088 4.728 4.640 -0.000 0.000 0.205 233 D C 0.235 176.555 176.300 0.033 0.000 0.964 233 D CA 1.279 55.297 54.000 0.031 0.000 0.847 233 D CB 0.421 41.234 40.800 0.021 0.000 0.988 233 D HN 0.225 nan 8.370 nan 0.000 0.480 234 L N -0.391 120.864 121.223 0.052 0.000 2.422 234 L HA 0.353 4.693 4.340 -0.000 0.000 0.264 234 L C -0.971 175.993 176.870 0.157 0.000 0.984 234 L CA -0.748 54.130 54.840 0.063 0.000 0.819 234 L CB 2.514 44.564 42.059 -0.014 0.000 1.330 234 L HN -0.156 nan 8.230 nan 0.000 0.410 235 F N 4.449 124.398 119.950 -0.002 0.000 2.347 235 F HA 0.663 5.190 4.527 -0.000 0.000 0.366 235 F C -0.559 175.250 175.800 0.016 0.000 1.107 235 F CA -0.564 57.445 58.000 0.014 0.000 1.058 235 F CB 0.569 39.576 39.000 0.011 0.000 1.236 235 F HN 0.301 nan 8.300 nan 0.000 0.456 236 I N 9.101 129.513 120.570 -0.262 0.000 2.388 236 I HA 0.327 4.497 4.170 -0.000 0.000 0.281 236 I C -2.413 173.462 176.117 -0.403 0.000 1.046 236 I CA -1.893 59.222 61.300 -0.307 0.000 1.187 236 I CB 1.010 38.942 38.000 -0.112 0.000 1.351 236 I HN 0.371 nan 8.210 nan 0.000 0.472 237 P HA 0.138 nan 4.420 nan 0.000 0.285 237 P C -0.705 176.539 177.300 -0.094 0.000 1.280 237 P CA -0.491 62.382 63.100 -0.378 0.000 0.862 237 P CB 0.966 32.324 31.700 -0.569 0.000 1.153 238 H N 2.015 121.034 119.070 -0.084 0.000 3.107 238 H HA -0.010 4.546 4.556 -0.000 0.000 0.301 238 H C 0.283 175.563 175.328 -0.079 0.000 0.981 238 H CA -0.153 55.839 56.048 -0.094 0.000 1.443 238 H CB 0.502 30.147 29.762 -0.194 0.000 1.479 238 H HN 0.214 nan 8.280 nan 0.000 0.564 239 Q N 4.855 124.588 119.800 -0.113 0.000 3.047 239 Q HA 0.028 4.368 4.340 -0.000 0.000 0.273 239 Q C 1.210 176.986 176.000 -0.372 0.000 1.243 239 Q CA 0.370 56.063 55.803 -0.182 0.000 0.929 239 Q CB 0.151 28.862 28.738 -0.045 0.000 1.721 239 Q HN 0.691 nan 8.270 nan 0.000 0.471 240 A N 1.259 123.678 122.820 -0.668 0.000 1.968 240 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 240 A C 0.910 178.349 177.584 -0.243 0.000 1.169 240 A CA 0.875 52.553 52.037 -0.599 0.000 0.638 240 A CB 0.273 18.980 19.000 -0.488 0.000 0.812 240 A HN 0.530 nan 8.150 nan 0.000 0.446 241 N N -2.134 116.454 118.700 -0.187 0.000 4.091 241 N HA -0.006 4.734 4.740 -0.000 0.000 0.196 241 N C -0.134 175.304 175.510 -0.119 0.000 1.048 241 N CA -0.425 52.541 53.050 -0.141 0.000 1.120 241 N CB 0.234 38.646 38.487 -0.124 0.000 1.637 241 N HN -0.066 nan 8.380 nan 0.000 0.727 242 I N 4.103 124.616 120.570 -0.094 0.000 2.248 242 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 242 I C 2.217 178.305 176.117 -0.048 0.000 1.107 242 I CA 1.720 62.979 61.300 -0.068 0.000 1.373 242 I CB -0.001 37.963 38.000 -0.060 0.000 1.055 242 I HN 0.560 nan 8.210 nan 0.000 0.418 243 R N -0.111 120.370 120.500 -0.032 0.000 2.115 243 R HA -0.037 4.303 4.340 -0.000 0.000 0.230 243 R C 2.308 178.577 176.300 -0.051 0.000 1.111 243 R CA 1.581 57.703 56.100 0.036 0.000 0.976 243 R CB -0.420 29.984 30.300 0.175 0.000 0.870 243 R HN 0.386 nan 8.270 nan 0.000 0.445 244 I N 0.635 121.045 120.570 -0.267 0.000 2.353 244 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 244 I C 2.299 178.306 176.117 -0.182 0.000 1.119 244 I CA 1.190 62.204 61.300 -0.477 0.000 1.417 244 I CB -0.117 37.550 38.000 -0.556 0.000 1.078 244 I HN 0.152 nan 8.210 nan 0.000 0.421 245 M N 0.116 119.661 119.600 -0.091 0.000 2.099 245 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 245 M C 2.120 178.461 176.300 0.067 0.000 1.067 245 M CA 1.859 57.156 55.300 -0.005 0.000 1.124 245 M CB -0.380 32.197 32.600 -0.039 0.000 1.353 245 M HN 0.118 nan 8.290 nan 0.000 0.410 246 E N -0.399 119.821 120.200 0.032 0.000 2.072 246 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 246 E C 2.128 178.755 176.600 0.044 0.000 0.985 246 E CA 1.418 57.848 56.400 0.050 0.000 0.801 246 E CB -0.135 29.583 29.700 0.030 0.000 0.750 246 E HN 0.371 nan 8.360 nan 0.000 0.452 247 S N 0.418 116.135 115.700 0.028 0.000 2.359 247 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 247 S C 2.088 176.692 174.600 0.006 0.000 1.035 247 S CA 1.358 59.572 58.200 0.023 0.000 1.018 247 S CB -0.169 63.053 63.200 0.036 0.000 0.876 247 S HN 0.339 nan 8.310 nan 0.000 0.448 248 A N 1.862 124.695 122.820 0.021 0.000 1.877 248 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 248 A C 2.246 179.836 177.584 0.009 0.000 1.186 248 A CA 1.602 53.664 52.037 0.042 0.000 0.620 248 A CB -0.822 18.272 19.000 0.156 0.000 0.822 248 A HN 0.621 nan 8.150 nan 0.000 0.443 249 R N -0.223 120.337 120.500 0.100 0.000 2.127 249 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 249 R C 2.097 178.341 176.300 -0.093 0.000 1.134 249 R CA 1.884 57.964 56.100 -0.032 0.000 0.975 249 R CB -0.244 30.145 30.300 0.149 0.000 0.865 249 R HN 0.739 nan 8.270 nan 0.000 0.447 250 E N -0.011 120.167 120.200 -0.037 0.000 2.107 250 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 250 E C 2.084 178.644 176.600 -0.066 0.000 0.982 250 E CA 0.818 57.192 56.400 -0.042 0.000 0.809 250 E CB 0.147 29.837 29.700 -0.016 0.000 0.756 250 E HN 0.293 nan 8.360 nan 0.000 0.459 251 R N -0.011 120.446 120.500 -0.071 0.000 2.066 251 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 251 R C 2.462 178.692 176.300 -0.116 0.000 1.131 251 R CA 1.107 57.158 56.100 -0.081 0.000 0.955 251 R CB -0.313 29.940 30.300 -0.078 0.000 0.851 251 R HN 0.197 nan 8.270 nan 0.000 0.432 252 L N 0.215 121.331 121.223 -0.179 0.000 2.201 252 L HA 0.071 4.411 4.340 -0.000 0.000 0.212 252 L C 0.785 177.541 176.870 -0.190 0.000 1.105 252 L CA 1.862 56.560 54.840 -0.237 0.000 0.775 252 L CB -0.405 41.372 42.059 -0.469 0.000 0.913 252 L HN 0.436 nan 8.230 nan 0.000 0.440 253 G N 0.470 109.174 108.800 -0.160 0.000 2.256 253 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.272 253 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.272 253 G C 0.186 175.014 174.900 -0.120 0.000 1.076 253 G CA 0.585 45.617 45.100 -0.112 0.000 0.882 253 G HN 0.477 nan 8.290 nan 0.000 0.497 254 I N -0.269 120.206 120.570 -0.158 0.000 2.822 254 I HA 0.654 4.824 4.170 -0.000 0.000 0.312 254 I C 0.968 177.048 176.117 -0.062 0.000 1.011 254 I CA -0.852 60.372 61.300 -0.126 0.000 1.105 254 I CB 1.729 39.610 38.000 -0.198 0.000 1.291 254 I HN 0.186 nan 8.210 nan 0.000 0.474 255 S N 3.482 119.165 115.700 -0.028 0.000 2.525 255 S HA -0.030 4.440 4.470 -0.000 0.000 0.285 255 S C 1.016 175.626 174.600 0.017 0.000 1.283 255 S CA -0.105 58.091 58.200 -0.006 0.000 1.072 255 S CB 0.637 63.837 63.200 0.000 0.000 0.867 255 S HN 0.653 nan 8.310 nan 0.000 0.492 256 K N 3.643 124.051 120.400 0.014 0.000 2.127 256 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 256 K C 1.053 177.673 176.600 0.032 0.000 1.047 256 K CA 2.389 58.693 56.287 0.027 0.000 0.927 256 K CB -0.316 32.193 32.500 0.014 0.000 0.716 256 K HN 0.820 nan 8.250 nan 0.000 0.450 257 D N -0.881 119.531 120.400 0.020 0.000 2.319 257 D HA -0.037 4.603 4.640 -0.000 0.000 0.230 257 D C 0.649 176.962 176.300 0.022 0.000 1.094 257 D CA 0.384 54.394 54.000 0.015 0.000 0.856 257 D CB 0.142 40.945 40.800 0.005 0.000 0.915 257 D HN 0.264 nan 8.370 nan 0.000 0.517 258 K N -0.648 119.778 120.400 0.044 0.000 2.367 258 K HA 0.183 4.503 4.320 -0.000 0.000 0.195 258 K C 0.791 177.450 176.600 0.099 0.000 1.060 258 K CA -0.294 56.028 56.287 0.060 0.000 1.022 258 K CB 0.571 33.110 32.500 0.065 0.000 0.894 258 K HN 0.163 nan 8.250 nan 0.000 0.540 259 M N 2.008 121.682 119.600 0.123 0.000 2.188 259 M HA 0.056 4.535 4.480 -0.000 0.000 0.354 259 M C -0.195 176.115 176.300 0.017 0.000 1.342 259 M CA 0.139 55.517 55.300 0.130 0.000 1.117 259 M CB 1.077 33.793 32.600 0.193 0.000 1.670 259 M HN -0.152 nan 8.290 nan 0.000 0.466 260 S N 4.457 120.131 115.700 -0.044 0.000 2.499 260 S HA 0.477 4.947 4.470 -0.000 0.000 0.275 260 S C -0.879 173.681 174.600 -0.067 0.000 1.257 260 S CA -0.689 57.472 58.200 -0.064 0.000 1.050 260 S CB 0.299 63.444 63.200 -0.091 0.000 0.937 260 S HN 0.607 nan 8.310 nan 0.000 0.490 261 V N 5.206 125.094 119.914 -0.044 0.000 2.483 261 V HA 0.487 4.607 4.120 -0.000 0.000 0.297 261 V C 0.493 176.573 176.094 -0.023 0.000 1.027 261 V CA -0.291 61.986 62.300 -0.038 0.000 0.855 261 V CB 1.487 33.289 31.823 -0.036 0.000 0.995 261 V HN 1.032 nan 8.190 nan 0.000 0.424 262 S N 2.317 118.019 115.700 0.005 0.000 2.744 262 S HA 0.023 4.493 4.470 -0.000 0.000 0.265 262 S C 1.362 175.990 174.600 0.047 0.000 1.065 262 S CA 0.675 58.901 58.200 0.043 0.000 1.191 262 S CB 0.769 64.099 63.200 0.216 0.000 1.150 262 S HN 0.480 nan 8.310 nan 0.000 0.646 263 V N 4.530 124.460 119.914 0.025 0.000 2.453 263 V HA -0.338 3.782 4.120 -0.000 0.000 0.252 263 V C 2.015 178.092 176.094 -0.028 0.000 1.068 263 V CA 2.862 65.170 62.300 0.013 0.000 1.070 263 V CB -1.397 30.399 31.823 -0.044 0.000 0.664 263 V HN 0.835 nan 8.190 nan 0.000 0.461 264 N N 1.395 120.055 118.700 -0.067 0.000 2.192 264 N HA -0.270 4.470 4.740 -0.000 0.000 0.188 264 N C 1.525 176.963 175.510 -0.120 0.000 1.013 264 N CA 1.857 54.854 53.050 -0.088 0.000 0.863 264 N CB -0.409 38.024 38.487 -0.089 0.000 0.990 264 N HN 0.737 nan 8.380 nan 0.000 0.430 265 K N -2.502 117.766 120.400 -0.220 0.000 2.402 265 K HA 0.155 4.475 4.320 -0.000 0.000 0.204 265 K C 0.113 176.534 176.600 -0.298 0.000 1.056 265 K CA -0.157 55.944 56.287 -0.310 0.000 1.069 265 K CB 0.327 32.548 32.500 -0.464 0.000 0.888 265 K HN 0.165 nan 8.250 nan 0.000 0.546 266 Y N 0.970 121.286 120.300 0.025 0.000 2.512 266 Y HA 0.290 4.840 4.550 -0.000 0.000 0.268 266 Y C 1.272 177.206 175.900 0.056 0.000 1.102 266 Y CA -0.034 58.083 58.100 0.028 0.000 1.261 266 Y CB 0.854 39.286 38.460 -0.046 0.000 1.250 266 Y HN 0.273 nan 8.280 nan 0.000 0.506 267 G N 1.387 110.283 108.800 0.160 0.000 2.598 267 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 267 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 267 G C -0.402 174.554 174.900 0.093 0.000 1.302 267 G CA -0.188 44.963 45.100 0.085 0.000 0.903 267 G HN 0.298 nan 8.290 nan 0.000 0.575 268 N N 1.371 120.109 118.700 0.064 0.000 2.420 268 N HA 0.409 5.149 4.740 -0.000 0.000 0.249 268 N C 1.199 176.886 175.510 0.295 0.000 1.033 268 N CA 0.661 53.787 53.050 0.127 0.000 0.944 268 N CB 0.669 39.175 38.487 0.032 0.000 1.113 268 N HN 1.009 nan 8.380 nan 0.000 0.502 269 T N 0.247 114.931 114.554 0.216 0.000 3.243 269 T HA 0.166 4.516 4.350 -0.000 0.000 0.264 269 T C 0.981 175.744 174.700 0.105 0.000 1.000 269 T CA -0.104 62.087 62.100 0.152 0.000 0.901 269 T CB -0.141 68.743 68.868 0.025 0.000 1.083 269 T HN 0.414 nan 8.240 nan 0.000 0.559 270 S N 1.690 117.504 115.700 0.189 0.000 4.137 270 S HA -0.395 4.075 4.470 -0.000 0.000 0.550 270 S C 2.017 176.543 174.600 -0.123 0.000 1.887 270 S CA 1.976 60.189 58.200 0.021 0.000 4.230 270 S CB -1.682 61.507 63.200 -0.018 0.000 0.378 270 S HN 1.453 nan 8.310 nan 0.000 0.490 271 A N 0.850 123.603 122.820 -0.112 0.000 2.024 271 A HA 0.209 4.529 4.320 -0.000 0.000 0.220 271 A C 2.397 179.885 177.584 -0.161 0.000 1.164 271 A CA 2.669 54.646 52.037 -0.099 0.000 0.643 271 A CB -1.150 17.825 19.000 -0.042 0.000 0.806 271 A HN 1.603 nan 8.150 nan 0.000 0.451 272 A N -1.178 121.545 122.820 -0.161 0.000 2.169 272 A HA 0.155 4.475 4.320 -0.000 0.000 0.212 272 A C 2.181 179.638 177.584 -0.212 0.000 1.153 272 A CA 1.371 53.265 52.037 -0.238 0.000 0.756 272 A CB -0.678 18.207 19.000 -0.191 0.000 0.813 272 A HN 0.511 nan 8.150 nan 0.000 0.471 273 S N 0.411 116.054 115.700 -0.096 0.000 2.389 273 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 273 S C 1.865 176.444 174.600 -0.035 0.000 1.048 273 S CA 2.061 60.261 58.200 0.000 0.000 1.117 273 S CB -0.467 62.882 63.200 0.247 0.000 1.020 273 S HN 0.541 nan 8.310 nan 0.000 0.430 274 I N 2.716 123.270 120.570 -0.027 0.000 2.252 274 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 274 I C -0.699 175.407 176.117 -0.017 0.000 1.102 274 I CA 1.104 62.405 61.300 0.002 0.000 1.385 274 I CB -1.233 36.827 38.000 0.100 0.000 1.064 274 I HN 0.388 nan 8.210 nan 0.000 0.414 275 P HA -0.160 nan 4.420 nan 0.000 0.219 275 P C 1.885 179.272 177.300 0.145 0.000 1.150 275 P CA 1.175 64.300 63.100 0.041 0.000 0.814 275 P CB 0.035 31.510 31.700 -0.375 0.000 0.787 276 L N -0.024 121.144 121.223 -0.092 0.000 2.083 276 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 276 L C 2.688 179.526 176.870 -0.052 0.000 1.083 276 L CA 1.741 56.459 54.840 -0.202 0.000 0.752 276 L CB -1.677 40.064 42.059 -0.530 0.000 0.899 276 L HN -0.057 nan 8.230 nan 0.000 0.433 277 S N -1.160 114.529 115.700 -0.019 0.000 2.395 277 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 277 S C 1.992 176.561 174.600 -0.053 0.000 1.027 277 S CA 0.611 58.818 58.200 0.011 0.000 0.965 277 S CB -0.130 63.061 63.200 -0.015 0.000 0.812 277 S HN 0.392 nan 8.310 nan 0.000 0.482 278 I N 1.405 121.915 120.570 -0.099 0.000 2.286 278 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 278 I C 2.178 178.062 176.117 -0.388 0.000 1.115 278 I CA 1.568 62.672 61.300 -0.326 0.000 1.392 278 I CB -0.328 37.373 38.000 -0.498 0.000 1.065 278 I HN 0.337 nan 8.210 nan 0.000 0.418 279 D N 0.416 120.772 120.400 -0.075 0.000 2.144 279 D HA -0.280 4.360 4.640 -0.000 0.000 0.199 279 D C 2.214 178.538 176.300 0.040 0.000 0.984 279 D CA 1.250 55.344 54.000 0.156 0.000 0.834 279 D CB 0.029 41.067 40.800 0.397 0.000 0.955 279 D HN 0.343 nan 8.370 nan 0.000 0.465 280 Q N -0.220 119.595 119.800 0.025 0.000 2.083 280 Q HA -0.163 4.177 4.340 -0.000 0.000 0.198 280 Q C 1.650 177.617 176.000 -0.054 0.000 0.969 280 Q CA 1.026 56.838 55.803 0.016 0.000 0.838 280 Q CB 0.052 28.819 28.738 0.049 0.000 0.900 280 Q HN 0.217 nan 8.270 nan 0.000 0.436 281 E N 0.886 121.014 120.200 -0.120 0.000 2.106 281 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 281 E C 2.196 178.677 176.600 -0.197 0.000 0.984 281 E CA 0.678 56.980 56.400 -0.164 0.000 0.806 281 E CB -0.250 29.317 29.700 -0.222 0.000 0.750 281 E HN 0.440 nan 8.360 nan 0.000 0.458 282 L N 1.188 122.262 121.223 -0.249 0.000 1.989 282 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 282 L C 2.555 179.369 176.870 -0.094 0.000 1.071 282 L CA 1.853 56.558 54.840 -0.224 0.000 0.749 282 L CB -0.465 41.467 42.059 -0.211 0.000 0.890 282 L HN 0.193 nan 8.230 nan 0.000 0.431 283 K N -1.271 119.102 120.400 -0.044 0.000 2.296 283 K HA -0.047 4.273 4.320 -0.000 0.000 0.200 283 K C 1.184 177.773 176.600 -0.019 0.000 1.048 283 K CA 0.885 57.166 56.287 -0.009 0.000 0.966 283 K CB -0.198 32.316 32.500 0.022 0.000 0.754 283 K HN 0.229 nan 8.250 nan 0.000 0.466 284 N N 0.991 119.669 118.700 -0.037 0.000 2.398 284 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 284 N C 0.666 176.153 175.510 -0.039 0.000 1.122 284 N CA 0.987 54.017 53.050 -0.033 0.000 0.866 284 N CB 0.807 39.272 38.487 -0.037 0.000 0.970 284 N HN 0.566 nan 8.380 nan 0.000 0.462 285 G N 1.046 109.815 108.800 -0.051 0.000 2.143 285 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 285 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 285 G C 1.031 175.892 174.900 -0.065 0.000 0.991 285 G CA 0.229 45.299 45.100 -0.050 0.000 0.689 285 G HN 0.243 nan 8.290 nan 0.000 0.522 286 K N -1.219 119.126 120.400 -0.091 0.000 2.356 286 K HA 0.311 4.631 4.320 -0.000 0.000 0.195 286 K C 0.675 177.192 176.600 -0.139 0.000 1.037 286 K CA 0.144 56.374 56.287 -0.095 0.000 1.014 286 K CB 0.519 32.966 32.500 -0.087 0.000 0.815 286 K HN 0.507 nan 8.250 nan 0.000 0.507 287 L N 1.076 122.172 121.223 -0.213 0.000 2.356 287 L HA 0.368 4.708 4.340 -0.000 0.000 0.277 287 L C -1.051 175.642 176.870 -0.295 0.000 0.996 287 L CA -0.196 54.446 54.840 -0.330 0.000 0.822 287 L CB 1.333 43.031 42.059 -0.603 0.000 1.256 287 L HN -0.126 nan 8.230 nan 0.000 0.413 288 K N 2.478 122.775 120.400 -0.173 0.000 2.466 288 K HA 0.438 4.757 4.320 -0.000 0.000 0.260 288 K C -1.359 175.345 176.600 0.173 0.000 1.011 288 K CA -1.192 55.092 56.287 -0.006 0.000 0.871 288 K CB 1.357 33.866 32.500 0.015 0.000 1.404 288 K HN 0.462 nan 8.250 nan 0.000 0.450 289 D N 1.820 122.373 120.400 0.254 0.000 2.472 289 D HA -0.004 4.636 4.640 -0.000 0.000 0.237 289 D C -0.153 176.250 176.300 0.170 0.000 1.141 289 D CA 1.328 55.487 54.000 0.264 0.000 0.875 289 D CB 0.281 41.178 40.800 0.160 0.000 1.192 289 D HN 0.513 nan 8.370 nan 0.000 0.450 290 D N -0.098 120.401 120.400 0.165 0.000 2.911 290 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 290 D C -0.485 175.884 176.300 0.114 0.000 1.041 290 D CA 0.881 54.949 54.000 0.113 0.000 1.013 290 D CB -0.838 40.007 40.800 0.075 0.000 1.093 290 D HN 0.398 nan 8.370 nan 0.000 0.431 291 D N 0.012 120.499 120.400 0.145 0.000 2.341 291 D HA 0.329 4.969 4.640 -0.000 0.000 0.245 291 D C 0.226 176.603 176.300 0.129 0.000 1.106 291 D CA 0.553 54.614 54.000 0.103 0.000 0.905 291 D CB 0.750 41.583 40.800 0.054 0.000 1.202 291 D HN -0.143 nan 8.370 nan 0.000 0.426 292 T N 2.191 116.801 114.554 0.093 0.000 2.772 292 T HA 0.506 4.856 4.350 -0.000 0.000 0.288 292 T C 0.339 175.098 174.700 0.097 0.000 0.994 292 T CA -0.604 61.558 62.100 0.103 0.000 0.951 292 T CB 0.228 69.144 68.868 0.080 0.000 0.933 292 T HN 0.260 nan 8.240 nan 0.000 0.447 293 I N 0.174 120.817 120.570 0.123 0.000 3.100 293 I HA 0.921 5.091 4.170 -0.000 0.000 0.312 293 I C -1.107 175.099 176.117 0.147 0.000 1.063 293 I CA -1.269 60.101 61.300 0.117 0.000 1.031 293 I CB 1.828 39.884 38.000 0.092 0.000 1.243 293 I HN 0.198 nan 8.210 nan 0.000 0.483 294 V N 3.759 123.779 119.914 0.177 0.000 2.525 294 V HA 0.436 4.556 4.120 -0.000 0.000 0.299 294 V C -0.232 175.990 176.094 0.214 0.000 1.034 294 V CA -0.414 62.018 62.300 0.220 0.000 0.863 294 V CB 1.740 33.733 31.823 0.284 0.000 0.999 294 V HN 0.507 nan 8.190 nan 0.000 0.423 295 L N 5.497 126.832 121.223 0.188 0.000 2.322 295 L HA 0.858 5.198 4.340 -0.000 0.000 0.279 295 L C -0.548 176.440 176.870 0.197 0.000 1.036 295 L CA -0.857 54.077 54.840 0.157 0.000 0.807 295 L CB 1.867 44.031 42.059 0.175 0.000 1.226 295 L HN 0.437 nan 8.230 nan 0.000 0.433 296 V N 1.554 121.570 119.914 0.170 0.000 3.000 296 V HA 0.917 5.037 4.120 -0.000 0.000 0.300 296 V C -0.664 175.560 176.094 0.217 0.000 1.251 296 V CA 0.101 62.544 62.300 0.238 0.000 0.972 296 V CB 2.165 34.177 31.823 0.314 0.000 1.065 296 V HN 0.904 nan 8.190 nan 0.000 0.431 297 G N 4.036 113.003 108.800 0.278 0.000 2.645 297 G HA2 0.880 4.840 3.960 -0.000 0.000 0.292 297 G HA3 0.880 4.840 3.960 -0.000 0.000 0.292 297 G C -1.603 173.525 174.900 0.381 0.000 1.415 297 G CA -0.127 45.122 45.100 0.247 0.000 0.785 297 G HN 1.682 nan 8.290 nan 0.000 0.483 298 F N -1.961 118.158 119.950 0.282 0.000 2.686 298 F HA 0.935 5.462 4.527 -0.000 0.000 0.311 298 F C -0.023 175.953 175.800 0.293 0.000 1.128 298 F CA -0.693 57.539 58.000 0.387 0.000 0.946 298 F CB 1.560 40.807 39.000 0.412 0.000 1.336 298 F HN 1.173 nan 8.300 nan 0.000 0.457 299 G N -0.581 108.469 108.800 0.415 0.000 2.600 299 G HA2 0.535 4.495 3.960 -0.000 0.000 0.293 299 G HA3 0.535 4.495 3.960 -0.000 0.000 0.293 299 G C -0.841 174.233 174.900 0.290 0.000 1.408 299 G CA -0.417 44.793 45.100 0.183 0.000 0.782 299 G HN 1.147 nan 8.290 nan 0.000 0.482 300 G N -1.624 107.282 108.800 0.177 0.000 2.484 300 G HA2 0.527 4.487 3.960 -0.000 0.000 0.235 300 G HA3 0.527 4.487 3.960 -0.000 0.000 0.235 300 G C 1.013 175.970 174.900 0.094 0.000 1.282 300 G CA 1.129 46.319 45.100 0.150 0.000 0.857 300 G HN 2.034 nan 8.290 nan 0.000 0.571 301 G N 0.744 109.590 108.800 0.076 0.000 4.083 301 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.179 301 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.179 301 G C 0.188 175.098 174.900 0.018 0.000 2.061 301 G CA -0.184 44.940 45.100 0.039 0.000 1.122 301 G HN 0.750 nan 8.290 nan 0.000 0.350 302 L N 2.160 123.384 121.223 0.002 0.000 2.416 302 L HA 0.730 5.070 4.340 -0.000 0.000 0.262 302 L C 0.882 177.861 176.870 0.182 0.000 1.093 302 L CA 0.010 54.875 54.840 0.042 0.000 0.801 302 L CB 1.832 43.707 42.059 -0.307 0.000 1.191 302 L HN 0.622 nan 8.230 nan 0.000 0.459 303 T N -2.522 112.215 114.554 0.306 0.000 2.887 303 T HA 0.790 5.140 4.350 -0.000 0.000 0.292 303 T C -1.362 173.687 174.700 0.582 0.000 1.087 303 T CA -0.731 61.520 62.100 0.252 0.000 1.009 303 T CB 1.948 70.808 68.868 -0.012 0.000 1.203 303 T HN 0.774 nan 8.240 nan 0.000 0.518 304 W N -0.719 120.814 121.300 0.389 0.000 3.161 304 W HA 0.742 5.402 4.660 -0.000 0.000 0.314 304 W C -1.129 175.602 176.519 0.353 0.000 1.245 304 W CA -0.788 56.781 57.345 0.372 0.000 1.191 304 W CB 0.569 30.248 29.460 0.364 0.000 1.392 304 W HN 1.158 nan 8.180 nan 0.000 0.568 305 G N 0.402 109.513 108.800 0.517 0.000 2.646 305 G HA2 0.919 4.879 3.960 -0.000 0.000 0.291 305 G HA3 0.919 4.879 3.960 -0.000 0.000 0.291 305 G C -2.046 173.087 174.900 0.389 0.000 1.445 305 G CA -0.333 44.990 45.100 0.372 0.000 0.814 305 G HN 1.742 nan 8.290 nan 0.000 0.495 306 A N 0.302 123.314 122.820 0.319 0.000 2.540 306 A HA 0.821 5.141 4.320 -0.000 0.000 0.297 306 A C -0.822 176.906 177.584 0.240 0.000 1.056 306 A CA -0.471 51.732 52.037 0.276 0.000 0.700 306 A CB 1.325 20.491 19.000 0.276 0.000 1.280 306 A HN 0.760 nan 8.150 nan 0.000 0.398 307 M N 0.894 120.621 119.600 0.211 0.000 2.518 307 M HA 0.557 5.037 4.480 -0.000 0.000 0.300 307 M C -0.455 175.948 176.300 0.172 0.000 1.175 307 M CA -0.460 54.955 55.300 0.192 0.000 0.890 307 M CB 2.743 35.437 32.600 0.156 0.000 1.710 307 M HN 0.624 nan 8.290 nan 0.000 0.453 308 T N 3.037 117.683 114.554 0.154 0.000 2.786 308 T HA 0.778 5.128 4.350 -0.000 0.000 0.283 308 T C -1.561 173.214 174.700 0.125 0.000 0.992 308 T CA -0.495 61.685 62.100 0.133 0.000 0.954 308 T CB 0.580 69.513 68.868 0.108 0.000 0.934 308 T HN 0.644 nan 8.240 nan 0.000 0.440 309 I N 4.456 125.107 120.570 0.134 0.000 2.586 309 I HA 0.500 4.670 4.170 -0.000 0.000 0.288 309 I C -0.871 175.337 176.117 0.152 0.000 1.147 309 I CA -0.957 60.419 61.300 0.127 0.000 1.047 309 I CB 1.632 39.711 38.000 0.132 0.000 1.244 309 I HN 0.520 nan 8.210 nan 0.000 0.429 310 K N 8.185 128.653 120.400 0.114 0.000 2.349 310 K HA 0.108 4.428 4.320 -0.000 0.000 0.288 310 K C -0.340 176.351 176.600 0.151 0.000 1.058 310 K CA -0.368 55.997 56.287 0.131 0.000 0.953 310 K CB 0.663 33.213 32.500 0.083 0.000 0.997 310 K HN 0.617 nan 8.250 nan 0.000 0.477 311 W N 4.052 125.360 121.300 0.014 0.000 2.042 311 W HA 0.309 4.969 4.660 -0.000 0.000 0.358 311 W C 0.142 176.669 176.519 0.012 0.000 1.325 311 W CA 1.668 59.017 57.345 0.007 0.000 1.311 311 W CB 0.715 30.169 29.460 -0.010 0.000 1.210 311 W HN 0.875 nan 8.180 nan 0.000 0.620 312 G N 2.506 111.008 108.800 -0.496 0.000 2.528 312 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.681 312 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.681 312 G C -1.245 173.483 174.900 -0.285 0.000 1.340 312 G CA -0.847 44.115 45.100 -0.229 0.000 0.855 312 G HN 0.546 nan 8.290 nan 0.000 0.649 313 K N 0.000 120.299 120.400 -0.168 0.000 2.780 313 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 313 K CA 0.000 56.210 56.287 -0.129 0.000 0.838 313 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543