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 1zow_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 WG 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 N N 1.666 120.375 118.700 0.015 0.000 2.443 2 N HA 0.600 5.334 4.740 -0.011 0.000 0.269 2 N C -1.634 173.878 175.510 0.004 0.000 0.985 2 N CA -0.279 52.777 53.050 0.010 0.000 0.921 2 N CB 2.265 40.754 38.487 0.005 0.000 1.195 2 N HN 0.320 nan 8.380 nan 0.000 0.492 3 V N 1.269 121.185 119.914 0.002 0.000 2.398 3 V HA 0.918 5.031 4.120 -0.011 0.000 0.286 3 V C 0.781 176.859 176.094 -0.027 0.000 1.026 3 V CA -0.488 61.806 62.300 -0.009 0.000 0.868 3 V CB 0.997 32.814 31.823 -0.010 0.000 0.982 3 V HN 0.740 nan 8.190 nan 0.000 0.443 4 G N 3.557 112.328 108.800 -0.047 0.000 2.815 4 G HA2 0.655 4.608 3.960 -0.011 0.000 0.305 4 G HA3 0.655 4.608 3.960 -0.011 0.000 0.305 4 G C -1.215 173.621 174.900 -0.105 0.000 1.277 4 G CA -0.875 44.177 45.100 -0.080 0.000 0.795 4 G HN 0.530 nan 8.290 nan 0.000 0.528 5 I N 1.647 122.111 120.570 -0.177 0.000 2.322 5 I HA 0.191 4.354 4.170 -0.011 0.000 0.292 5 I C 1.032 177.026 176.117 -0.206 0.000 1.060 5 I CA -0.310 60.880 61.300 -0.184 0.000 1.309 5 I CB 1.554 39.392 38.000 -0.269 0.000 1.415 5 I HN 0.433 nan 8.210 nan 0.000 0.492 6 K N 4.704 125.042 120.400 -0.102 0.000 2.400 6 K HA 0.248 4.562 4.320 -0.011 0.000 0.194 6 K C 0.730 177.303 176.600 -0.045 0.000 1.033 6 K CA 0.004 56.244 56.287 -0.079 0.000 1.021 6 K CB 0.493 32.971 32.500 -0.036 0.000 0.808 6 K HN 0.813 nan 8.250 nan 0.000 0.505 7 G N 1.177 109.973 108.800 -0.005 0.000 2.655 7 G HA2 0.429 4.383 3.960 -0.011 0.000 0.296 7 G HA3 0.429 4.383 3.960 -0.011 0.000 0.296 7 G C -2.194 172.813 174.900 0.178 0.000 1.485 7 G CA -0.732 44.410 45.100 0.070 0.000 0.869 7 G HN 0.065 nan 8.290 nan 0.000 0.540 8 F N 0.907 120.906 119.950 0.081 0.000 2.588 8 F HA 0.860 5.384 4.527 -0.005 0.000 0.310 8 F C -0.016 175.849 175.800 0.109 0.000 1.082 8 F CA 0.020 58.106 58.000 0.144 0.000 0.929 8 F CB 2.467 41.639 39.000 0.287 0.000 1.254 8 F HN 0.989 nan 8.300 nan 0.000 0.455 9 G N 2.051 110.205 108.800 -1.078 0.000 2.703 9 G HA2 0.783 4.736 3.960 -0.011 0.000 0.294 9 G HA3 0.783 4.736 3.960 -0.011 0.000 0.294 9 G C -2.426 171.948 174.900 -0.877 0.000 1.451 9 G CA -0.353 44.319 45.100 -0.714 0.000 0.869 9 G HN 1.243 nan 8.290 nan 0.000 0.516 10 A N -0.097 122.468 122.820 -0.426 0.000 2.606 10 A HA 0.883 5.196 4.320 -0.011 0.000 0.293 10 A C -2.090 175.457 177.584 -0.062 0.000 1.082 10 A CA -0.700 51.171 52.037 -0.278 0.000 0.685 10 A CB 1.895 20.782 19.000 -0.188 0.000 1.284 10 A HN 1.960 nan 8.150 nan 0.000 0.408 11 Y N 0.263 120.432 120.300 -0.220 0.000 2.479 11 Y HA 0.644 5.184 4.550 -0.017 0.000 0.338 11 Y C -0.576 175.200 175.900 -0.207 0.000 1.055 11 Y CA -0.056 57.944 58.100 -0.167 0.000 1.023 11 Y CB 1.759 40.148 38.460 -0.119 0.000 1.287 11 Y HN 1.316 nan 8.280 nan 0.000 0.447 12 A N 7.592 129.811 122.820 -1.001 0.000 2.371 12 A HA 0.804 5.117 4.320 -0.011 0.000 0.311 12 A C -2.932 174.078 177.584 -0.957 0.000 1.068 12 A CA -1.960 49.590 52.037 -0.812 0.000 0.744 12 A CB 1.319 19.835 19.000 -0.807 0.000 1.239 12 A HN 0.486 nan 8.150 nan 0.000 0.435 13 P HA 0.071 nan 4.420 nan 0.000 0.273 13 P C 0.479 177.845 177.300 0.111 0.000 1.250 13 P CA -0.038 63.050 63.100 -0.021 0.000 0.793 13 P CB 0.952 32.768 31.700 0.193 0.000 1.011 14 E N 0.711 120.990 120.200 0.131 0.000 2.031 14 E HA -0.158 4.185 4.350 -0.011 0.000 0.193 14 E C 0.707 177.334 176.600 0.045 0.000 0.994 14 E CA 0.875 57.337 56.400 0.102 0.000 0.800 14 E CB -0.114 29.642 29.700 0.095 0.000 0.752 14 E HN 0.311 nan 8.360 nan 0.000 0.447 15 K N 1.348 121.771 120.400 0.039 0.000 2.436 15 K HA 0.057 4.370 4.320 -0.011 0.000 0.282 15 K C -0.740 175.741 176.600 -0.198 0.000 1.044 15 K CA 0.048 56.306 56.287 -0.049 0.000 1.028 15 K CB 0.233 32.740 32.500 0.012 0.000 0.919 15 K HN 0.118 nan 8.250 nan 0.000 0.474 16 I N 5.929 126.305 120.570 -0.324 0.000 2.377 16 I HA 0.253 4.416 4.170 -0.011 0.000 0.293 16 I C -0.223 175.619 176.117 -0.458 0.000 0.987 16 I CA -0.897 60.100 61.300 -0.505 0.000 1.185 16 I CB 1.434 39.129 38.000 -0.508 0.000 1.341 16 I HN 0.414 nan 8.210 nan 0.000 0.455 17 I N 5.444 125.679 120.570 -0.559 0.000 2.355 17 I HA 0.210 4.373 4.170 -0.011 0.000 0.288 17 I C -0.281 175.621 176.117 -0.359 0.000 0.999 17 I CA -0.539 60.368 61.300 -0.655 0.000 1.163 17 I CB 1.133 38.427 38.000 -1.177 0.000 1.316 17 I HN 0.570 nan 8.210 nan 0.000 0.454 18 D N 5.011 125.275 120.400 -0.227 0.000 2.387 18 D HA 0.137 4.770 4.640 -0.011 0.000 0.251 18 D C 0.667 177.012 176.300 0.076 0.000 1.141 18 D CA -0.401 53.555 54.000 -0.072 0.000 0.987 18 D CB 0.700 41.466 40.800 -0.057 0.000 1.116 18 D HN 0.198 nan 8.370 nan 0.000 0.491 19 N N 0.055 118.829 118.700 0.124 0.000 2.166 19 N HA -0.131 4.602 4.740 -0.011 0.000 0.186 19 N C 1.730 177.400 175.510 0.267 0.000 1.019 19 N CA 1.702 54.900 53.050 0.247 0.000 0.856 19 N CB -0.780 37.782 38.487 0.126 0.000 0.993 19 N HN 0.648 nan 8.380 nan 0.000 0.426 20 A N 0.225 123.125 122.820 0.134 0.000 2.032 20 A HA -0.221 4.092 4.320 -0.011 0.000 0.221 20 A C 2.079 179.702 177.584 0.065 0.000 1.165 20 A CA 1.159 53.246 52.037 0.084 0.000 0.645 20 A CB -1.018 18.008 19.000 0.043 0.000 0.807 20 A HN 0.479 nan 8.150 nan 0.000 0.453 21 Y N -0.394 119.849 120.300 -0.095 0.000 2.207 21 Y HA -0.247 4.297 4.550 -0.010 0.000 0.287 21 Y C 1.666 177.363 175.900 -0.337 0.000 1.156 21 Y CA 2.019 59.983 58.100 -0.227 0.000 1.182 21 Y CB -0.404 37.823 38.460 -0.389 0.000 0.979 21 Y HN 0.303 nan 8.280 nan 0.000 0.521 22 F N 0.599 120.500 119.950 -0.082 0.000 2.502 22 F HA -0.074 4.445 4.527 -0.013 0.000 0.298 22 F C 1.989 177.354 175.800 -0.725 0.000 1.111 22 F CA 1.225 58.917 58.000 -0.514 0.000 1.445 22 F CB -0.373 38.521 39.000 -0.178 0.000 1.081 22 F HN 0.125 nan 8.300 nan 0.000 0.558 23 E N 0.028 120.077 120.200 -0.252 0.000 2.338 23 E HA -0.195 4.148 4.350 -0.011 0.000 0.197 23 E C 1.822 178.269 176.600 -0.255 0.000 1.007 23 E CA 0.611 56.887 56.400 -0.208 0.000 0.849 23 E CB -0.272 29.373 29.700 -0.092 0.000 0.774 23 E HN 0.572 nan 8.360 nan 0.000 0.506 24 Q N -0.503 119.098 119.800 -0.332 0.000 2.364 24 Q HA -0.112 4.221 4.340 -0.011 0.000 0.207 24 Q C 0.859 176.861 176.000 0.004 0.000 0.970 24 Q CA 1.036 56.752 55.803 -0.143 0.000 0.888 24 Q CB 0.100 28.785 28.738 -0.087 0.000 0.951 24 Q HN 0.481 nan 8.270 nan 0.000 0.469 25 F N -4.153 115.757 119.950 -0.066 0.000 3.031 25 F HA 0.384 4.904 4.527 -0.012 0.000 0.365 25 F C -0.213 175.600 175.800 0.022 0.000 1.128 25 F CA -0.585 57.401 58.000 -0.022 0.000 1.068 25 F CB 0.375 39.361 39.000 -0.024 0.000 1.280 25 F HN -0.251 nan 8.300 nan 0.000 0.529 26 L N 1.064 122.098 121.223 -0.316 0.000 2.309 26 L HA 0.456 4.789 4.340 -0.011 0.000 0.261 26 L C -0.953 175.828 176.870 -0.149 0.000 1.021 26 L CA -1.021 53.730 54.840 -0.149 0.000 0.823 26 L CB 1.988 43.958 42.059 -0.149 0.000 1.366 26 L HN -0.108 nan 8.230 nan 0.000 0.423 27 D N 1.277 121.593 120.400 -0.140 0.000 2.563 27 D HA 0.239 4.872 4.640 -0.011 0.000 0.222 27 D C -0.227 175.913 176.300 -0.267 0.000 1.145 27 D CA -0.042 53.852 54.000 -0.177 0.000 1.001 27 D CB 0.248 40.943 40.800 -0.175 0.000 1.049 27 D HN 0.605 nan 8.370 nan 0.000 0.515 28 T N -1.082 113.361 114.554 -0.184 0.000 2.669 28 T HA 0.810 5.153 4.350 -0.011 0.000 0.283 28 T C -0.516 174.183 174.700 -0.002 0.000 1.019 28 T CA -0.546 61.479 62.100 -0.126 0.000 1.039 28 T CB 1.454 70.340 68.868 0.031 0.000 1.374 28 T HN 0.320 nan 8.240 nan 0.000 0.523 29 S N -0.988 114.793 115.700 0.135 0.000 2.578 29 S HA 0.362 4.825 4.470 -0.011 0.000 0.272 29 S C 0.193 174.889 174.600 0.160 0.000 1.145 29 S CA -0.385 57.886 58.200 0.118 0.000 0.835 29 S CB 1.351 64.610 63.200 0.099 0.000 1.104 29 S HN 0.757 nan 8.310 nan 0.000 0.458 30 D N 0.945 121.407 120.400 0.103 0.000 2.092 30 D HA -0.205 4.428 4.640 -0.011 0.000 0.193 30 D C 1.548 177.887 176.300 0.066 0.000 0.994 30 D CA 2.159 56.206 54.000 0.079 0.000 0.828 30 D CB -0.215 40.613 40.800 0.048 0.000 0.963 30 D HN 0.830 nan 8.370 nan 0.000 0.450 31 E N -0.884 119.359 120.200 0.072 0.000 2.070 31 E HA -0.217 4.126 4.350 -0.011 0.000 0.197 31 E C 2.226 178.867 176.600 0.068 0.000 1.004 31 E CA 1.376 57.810 56.400 0.057 0.000 0.805 31 E CB -0.547 29.192 29.700 0.065 0.000 0.744 31 E HN 0.408 nan 8.360 nan 0.000 0.451 32 W N 1.122 122.406 121.300 -0.025 0.000 2.354 32 W HA -0.137 4.517 4.660 -0.011 0.000 0.315 32 W C 1.979 178.475 176.519 -0.039 0.000 1.206 32 W CA 1.989 59.315 57.345 -0.031 0.000 1.290 32 W CB -0.374 29.065 29.460 -0.035 0.000 1.152 32 W HN 0.094 nan 8.180 nan 0.000 0.489 33 I N 0.010 120.556 120.570 -0.040 0.000 2.179 33 I HA -0.366 3.797 4.170 -0.011 0.000 0.242 33 I C 2.555 178.500 176.117 -0.286 0.000 1.088 33 I CA 1.715 62.856 61.300 -0.265 0.000 1.357 33 I CB -0.998 36.974 38.000 -0.046 0.000 1.051 33 I HN -0.141 nan 8.210 nan 0.000 0.409 34 S N 0.571 116.178 115.700 -0.155 0.000 2.359 34 S HA -0.270 4.193 4.470 -0.011 0.000 0.224 34 S C 2.007 176.505 174.600 -0.170 0.000 1.035 34 S CA 1.798 59.920 58.200 -0.130 0.000 1.018 34 S CB -0.322 62.835 63.200 -0.072 0.000 0.876 34 S HN 0.385 nan 8.310 nan 0.000 0.448 35 K N 0.533 120.816 120.400 -0.195 0.000 2.103 35 K HA -0.056 4.257 4.320 -0.011 0.000 0.207 35 K C 1.909 178.352 176.600 -0.263 0.000 1.048 35 K CA 1.340 57.510 56.287 -0.194 0.000 0.930 35 K CB -0.103 32.299 32.500 -0.164 0.000 0.716 35 K HN 0.213 nan 8.250 nan 0.000 0.444 36 M N 0.125 119.452 119.600 -0.455 0.000 2.435 36 M HA -0.001 4.472 4.480 -0.011 0.000 0.265 36 M C 1.882 178.018 176.300 -0.273 0.000 1.104 36 M CA 1.501 56.536 55.300 -0.441 0.000 1.140 36 M CB 0.023 32.133 32.600 -0.816 0.000 1.372 36 M HN 0.405 nan 8.290 nan 0.000 0.456 37 T N -4.857 109.537 114.554 -0.267 0.000 2.958 37 T HA 0.407 4.750 4.350 -0.011 0.000 0.256 37 T C 1.443 176.072 174.700 -0.119 0.000 0.983 37 T CA 0.846 62.845 62.100 -0.168 0.000 0.924 37 T CB 0.557 69.309 68.868 -0.193 0.000 1.136 37 T HN 0.450 nan 8.240 nan 0.000 0.506 38 G N 1.861 110.589 108.800 -0.121 0.000 2.179 38 G HA2 -0.213 3.741 3.960 -0.011 0.000 0.260 38 G HA3 -0.213 3.741 3.960 -0.011 0.000 0.260 38 G C 0.056 174.908 174.900 -0.081 0.000 0.977 38 G CA 0.197 45.245 45.100 -0.087 0.000 0.641 38 G HN 0.693 nan 8.290 nan 0.000 0.533 39 I N 0.397 120.912 120.570 -0.092 0.000 2.529 39 I HA 0.295 4.458 4.170 -0.011 0.000 0.284 39 I C 1.285 177.366 176.117 -0.060 0.000 1.082 39 I CA -0.291 60.966 61.300 -0.071 0.000 1.406 39 I CB 1.165 39.122 38.000 -0.072 0.000 1.405 39 I HN -0.115 nan 8.210 nan 0.000 0.548 40 K N 4.247 124.617 120.400 -0.051 0.000 2.403 40 K HA 0.293 4.606 4.320 -0.011 0.000 0.199 40 K C -0.003 176.575 176.600 -0.037 0.000 1.199 40 K CA 0.585 56.847 56.287 -0.042 0.000 0.924 40 K CB 0.683 33.151 32.500 -0.054 0.000 1.137 40 K HN 0.638 nan 8.250 nan 0.000 0.510 41 E N 0.872 121.040 120.200 -0.054 0.000 2.449 41 E HA 0.427 4.770 4.350 -0.011 0.000 0.278 41 E C -0.616 175.962 176.600 -0.038 0.000 0.992 41 E CA -1.052 55.301 56.400 -0.078 0.000 0.807 41 E CB 2.201 31.820 29.700 -0.134 0.000 1.350 41 E HN -0.100 nan 8.360 nan 0.000 0.462 42 R N 0.693 121.149 120.500 -0.074 0.000 2.710 42 R HA 0.404 4.737 4.340 -0.011 0.000 0.270 42 R C -1.501 174.784 176.300 -0.025 0.000 1.021 42 R CA -0.658 55.486 56.100 0.072 0.000 0.889 42 R CB 1.102 31.468 30.300 0.109 0.000 1.243 42 R HN 0.694 nan 8.270 nan 0.000 0.464 43 H N 0.655 119.757 119.070 0.053 0.000 2.459 43 H HA 0.392 4.943 4.556 -0.007 0.000 0.332 43 H C -0.757 174.713 175.328 0.237 0.000 1.094 43 H CA -0.473 55.602 56.048 0.044 0.000 1.224 43 H CB 1.577 31.392 29.762 0.089 0.000 1.449 43 H HN 0.364 nan 8.280 nan 0.000 0.484 44 W N 1.288 122.658 121.300 0.118 0.000 2.573 44 W HA 0.472 5.123 4.660 -0.014 0.000 0.326 44 W C 0.050 176.613 176.519 0.073 0.000 1.049 44 W CA -1.248 56.148 57.345 0.086 0.000 1.220 44 W CB 1.119 30.604 29.460 0.042 0.000 1.373 44 W HN 0.587 nan 8.180 nan 0.000 0.507 45 A N 3.097 126.091 122.820 0.289 0.000 2.407 45 A HA 0.287 4.600 4.320 -0.011 0.000 0.248 45 A C 0.381 178.056 177.584 0.152 0.000 1.082 45 A CA -0.248 51.905 52.037 0.192 0.000 0.785 45 A CB 0.150 19.234 19.000 0.140 0.000 1.020 45 A HN 0.565 nan 8.150 nan 0.000 0.489 46 D N 0.890 121.365 120.400 0.125 0.000 2.362 46 D HA 0.016 4.649 4.640 -0.011 0.000 0.238 46 D C 0.284 176.619 176.300 0.059 0.000 1.212 46 D CA -0.004 54.050 54.000 0.090 0.000 0.902 46 D CB 0.456 41.301 40.800 0.075 0.000 1.180 46 D HN 0.503 nan 8.370 nan 0.000 0.445 47 D N -0.074 120.350 120.400 0.041 0.000 2.263 47 D HA -0.138 4.495 4.640 -0.011 0.000 0.208 47 D C 1.015 177.320 176.300 0.007 0.000 0.971 47 D CA 0.990 55.000 54.000 0.017 0.000 0.867 47 D CB -0.057 40.750 40.800 0.012 0.000 0.929 47 D HN 0.472 nan 8.370 nan 0.000 0.492 48 D N -0.898 119.510 120.400 0.013 0.000 2.363 48 D HA -0.024 4.609 4.640 -0.011 0.000 0.214 48 D C 0.265 176.566 176.300 0.002 0.000 1.093 48 D CA -0.131 53.870 54.000 0.002 0.000 0.837 48 D CB -0.400 40.400 40.800 0.001 0.000 0.948 48 D HN 0.062 nan 8.370 nan 0.000 0.507 49 Q N 0.674 120.485 119.800 0.019 0.000 2.394 49 Q HA 0.230 4.563 4.340 -0.011 0.000 0.259 49 Q C -1.112 174.900 176.000 0.021 0.000 1.021 49 Q CA -0.634 55.185 55.803 0.027 0.000 0.805 49 Q CB 1.062 29.842 28.738 0.069 0.000 1.226 49 Q HN 0.000 nan 8.270 nan 0.000 0.476 50 D N 0.916 121.316 120.400 -0.000 0.000 2.529 50 D HA 0.226 4.859 4.640 -0.011 0.000 0.273 50 D C 0.740 177.041 176.300 0.001 0.000 1.197 50 D CA -0.254 53.742 54.000 -0.007 0.000 1.070 50 D CB 1.669 42.454 40.800 -0.026 0.000 1.134 50 D HN 0.454 nan 8.370 nan 0.000 0.590 51 T N -0.496 114.053 114.554 -0.008 0.000 2.720 51 T HA -0.160 4.183 4.350 -0.011 0.000 0.268 51 T C 1.849 176.547 174.700 -0.003 0.000 1.037 51 T CA 2.129 64.227 62.100 -0.005 0.000 1.144 51 T CB -0.343 68.515 68.868 -0.018 0.000 0.864 51 T HN 0.489 nan 8.240 nan 0.000 0.444 52 S N 1.986 117.679 115.700 -0.012 0.000 2.382 52 S HA -0.174 4.289 4.470 -0.011 0.000 0.228 52 S C 1.653 176.255 174.600 0.004 0.000 1.027 52 S CA 1.184 59.380 58.200 -0.007 0.000 0.991 52 S CB -0.461 62.726 63.200 -0.023 0.000 0.823 52 S HN 0.467 nan 8.310 nan 0.000 0.469 53 D N 1.928 122.319 120.400 -0.014 0.000 2.144 53 D HA 0.015 4.648 4.640 -0.011 0.000 0.200 53 D C 2.054 178.332 176.300 -0.037 0.000 0.978 53 D CA 1.061 55.046 54.000 -0.025 0.000 0.833 53 D CB -0.243 40.536 40.800 -0.034 0.000 0.961 53 D HN 0.410 nan 8.370 nan 0.000 0.470 54 L N 0.966 122.184 121.223 -0.009 0.000 2.056 54 L HA -0.102 4.231 4.340 -0.011 0.000 0.207 54 L C 2.715 179.560 176.870 -0.041 0.000 1.078 54 L CA 0.954 55.798 54.840 0.006 0.000 0.749 54 L CB -0.507 41.618 42.059 0.111 0.000 0.901 54 L HN -0.046 nan 8.230 nan 0.000 0.433 55 A N -0.456 122.356 122.820 -0.014 0.000 1.933 55 A HA -0.288 4.025 4.320 -0.011 0.000 0.218 55 A C 2.224 179.790 177.584 -0.030 0.000 1.175 55 A CA 1.623 53.646 52.037 -0.023 0.000 0.628 55 A CB -0.889 18.110 19.000 -0.001 0.000 0.814 55 A HN 0.507 nan 8.150 nan 0.000 0.444 56 Y N 0.694 120.917 120.300 -0.128 0.000 2.242 56 Y HA -0.156 4.409 4.550 0.026 0.000 0.291 56 Y C 2.236 178.029 175.900 -0.179 0.000 1.137 56 Y CA 1.966 59.987 58.100 -0.132 0.000 1.181 56 Y CB 0.026 38.415 38.460 -0.119 0.000 0.989 56 Y HN 0.312 nan 8.280 nan 0.000 0.527 57 E N 0.441 120.486 120.200 -0.258 0.000 2.106 57 E HA -0.163 4.180 4.350 -0.011 0.000 0.192 57 E C 2.368 178.783 176.600 -0.309 0.000 0.984 57 E CA 1.063 57.206 56.400 -0.429 0.000 0.806 57 E CB -0.606 28.526 29.700 -0.946 0.000 0.750 57 E HN 0.602 nan 8.360 nan 0.000 0.458 58 A N 1.049 123.738 122.820 -0.219 0.000 1.897 58 A HA -0.104 4.209 4.320 -0.011 0.000 0.215 58 A C 2.496 179.950 177.584 -0.217 0.000 1.181 58 A CA 1.573 53.504 52.037 -0.177 0.000 0.620 58 A CB -0.418 18.487 19.000 -0.159 0.000 0.821 58 A HN 0.175 nan 8.150 nan 0.000 0.443 59 S N -0.102 115.462 115.700 -0.226 0.000 2.368 59 S HA -0.158 4.305 4.470 -0.011 0.000 0.225 59 S C 2.035 176.485 174.600 -0.250 0.000 1.030 59 S CA 1.642 59.717 58.200 -0.209 0.000 0.999 59 S CB -0.786 62.307 63.200 -0.177 0.000 0.844 59 S HN 0.811 nan 8.310 nan 0.000 0.459 60 V N 0.753 120.437 119.914 -0.384 0.000 2.407 60 V HA -0.114 3.999 4.120 -0.011 0.000 0.248 60 V C 1.850 177.831 176.094 -0.189 0.000 1.055 60 V CA 1.489 63.591 62.300 -0.330 0.000 1.049 60 V CB -0.809 30.738 31.823 -0.459 0.000 0.662 60 V HN 0.330 nan 8.190 nan 0.000 0.455 61 K N 1.362 121.658 120.400 -0.173 0.000 2.097 61 K HA 0.084 4.397 4.320 -0.011 0.000 0.205 61 K C 2.438 178.988 176.600 -0.083 0.000 1.050 61 K CA 1.459 57.684 56.287 -0.103 0.000 0.938 61 K CB -0.513 31.933 32.500 -0.091 0.000 0.718 61 K HN 0.566 nan 8.250 nan 0.000 0.442 62 A N 1.401 124.149 122.820 -0.119 0.000 1.930 62 A HA -0.101 4.212 4.320 -0.011 0.000 0.217 62 A C 2.092 179.654 177.584 -0.037 0.000 1.175 62 A CA 1.108 53.100 52.037 -0.075 0.000 0.627 62 A CB -0.496 18.446 19.000 -0.097 0.000 0.815 62 A HN 0.155 nan 8.150 nan 0.000 0.443 63 I N -0.365 120.169 120.570 -0.060 0.000 2.252 63 I HA -0.244 3.919 4.170 -0.011 0.000 0.245 63 I C 2.943 179.045 176.117 -0.026 0.000 1.102 63 I CA 0.990 62.265 61.300 -0.042 0.000 1.385 63 I CB -0.297 37.667 38.000 -0.060 0.000 1.064 63 I HN 0.353 nan 8.210 nan 0.000 0.414 64 A N 0.273 123.074 122.820 -0.032 0.000 1.933 64 A HA -0.287 4.026 4.320 -0.011 0.000 0.218 64 A C 1.972 179.561 177.584 0.008 0.000 1.175 64 A CA 2.242 54.271 52.037 -0.014 0.000 0.628 64 A CB -0.644 18.345 19.000 -0.018 0.000 0.814 64 A HN 0.444 nan 8.150 nan 0.000 0.444 65 D N -0.473 119.939 120.400 0.020 0.000 2.269 65 D HA 0.085 4.718 4.640 -0.011 0.000 0.208 65 D C 1.758 178.082 176.300 0.041 0.000 0.963 65 D CA 1.160 55.191 54.000 0.051 0.000 0.864 65 D CB -0.100 40.757 40.800 0.096 0.000 0.936 65 D HN 0.331 nan 8.370 nan 0.000 0.505 66 A N -0.526 122.308 122.820 0.022 0.000 2.123 66 A HA 0.403 4.716 4.320 -0.011 0.000 0.214 66 A C 1.816 179.403 177.584 0.006 0.000 1.152 66 A CA 0.866 52.910 52.037 0.011 0.000 0.728 66 A CB -0.527 18.476 19.000 0.005 0.000 0.814 66 A HN 0.420 nan 8.150 nan 0.000 0.464 67 G N -0.040 108.765 108.800 0.007 0.000 2.246 67 G HA2 -0.221 3.733 3.960 -0.011 0.000 0.273 67 G HA3 -0.221 3.733 3.960 -0.011 0.000 0.273 67 G C 0.105 175.006 174.900 0.002 0.000 1.055 67 G CA 0.616 45.719 45.100 0.005 0.000 0.851 67 G HN 1.431 nan 8.290 nan 0.000 0.500 68 I N -4.792 115.777 120.570 -0.000 0.000 3.108 68 I HA 0.851 5.014 4.170 -0.011 0.000 0.312 68 I C -0.286 175.829 176.117 -0.002 0.000 1.095 68 I CA -1.590 59.710 61.300 0.000 0.000 1.000 68 I CB 1.743 39.745 38.000 0.004 0.000 1.229 68 I HN -0.089 nan 8.210 nan 0.000 0.454 69 Q N 1.734 121.534 119.800 -0.000 0.000 2.215 69 Q HA 0.414 4.747 4.340 -0.011 0.000 0.256 69 Q C -2.112 173.888 176.000 0.001 0.000 0.972 69 Q CA -2.118 53.685 55.803 -0.001 0.000 0.889 69 Q CB 1.380 30.119 28.738 0.002 0.000 1.281 69 Q HN 0.417 nan 8.270 nan 0.000 0.456 70 P HA -0.156 nan 4.420 nan 0.000 0.218 70 P C 0.341 177.647 177.300 0.009 0.000 1.146 70 P CA 1.269 64.370 63.100 0.003 0.000 0.813 70 P CB 0.467 32.172 31.700 0.008 0.000 0.778 71 E N -0.900 119.306 120.200 0.009 0.000 2.347 71 E HA -0.123 4.220 4.350 -0.011 0.000 0.196 71 E C 1.366 177.976 176.600 0.016 0.000 1.008 71 E CA 0.821 57.228 56.400 0.012 0.000 0.852 71 E CB -0.691 29.014 29.700 0.008 0.000 0.783 71 E HN 0.337 nan 8.360 nan 0.000 0.505 72 D N 0.044 120.454 120.400 0.016 0.000 2.277 72 D HA -0.055 4.578 4.640 -0.011 0.000 0.208 72 D C 0.374 176.697 176.300 0.039 0.000 0.962 72 D CA 0.323 54.338 54.000 0.026 0.000 0.865 72 D CB 0.162 40.974 40.800 0.020 0.000 0.939 72 D HN 0.141 nan 8.370 nan 0.000 0.510 73 I N 2.755 123.342 120.570 0.028 0.000 2.598 73 I HA -0.052 4.111 4.170 -0.011 0.000 0.284 73 I C 0.796 176.940 176.117 0.045 0.000 1.140 73 I CA 0.274 61.592 61.300 0.029 0.000 1.420 73 I CB 0.506 38.513 38.000 0.011 0.000 1.387 73 I HN -0.061 nan 8.210 nan 0.000 0.553 74 D N 4.943 125.387 120.400 0.073 0.000 2.433 74 D HA 0.237 4.870 4.640 -0.011 0.000 0.211 74 D C 0.236 176.616 176.300 0.133 0.000 1.114 74 D CA -0.026 54.047 54.000 0.122 0.000 0.837 74 D CB 0.715 41.613 40.800 0.164 0.000 0.984 74 D HN 0.505 nan 8.370 nan 0.000 0.505 75 M N 0.344 119.948 119.600 0.006 0.000 2.523 75 M HA 0.374 4.847 4.480 -0.011 0.000 0.287 75 M C -2.329 173.902 176.300 -0.115 0.000 1.160 75 M CA -0.580 54.642 55.300 -0.130 0.000 0.902 75 M CB 2.060 34.419 32.600 -0.400 0.000 1.752 75 M HN -0.180 nan 8.290 nan 0.000 0.504 76 I N 5.042 125.541 120.570 -0.118 0.000 2.447 76 I HA 0.512 4.675 4.170 -0.011 0.000 0.287 76 I C -1.172 174.890 176.117 -0.092 0.000 1.023 76 I CA -0.648 60.605 61.300 -0.079 0.000 1.083 76 I CB 1.984 39.959 38.000 -0.042 0.000 1.245 76 I HN 0.599 nan 8.210 nan 0.000 0.434 77 I N 6.607 127.133 120.570 -0.073 0.000 2.436 77 I HA 0.449 4.613 4.170 -0.011 0.000 0.289 77 I C -0.752 175.361 176.117 -0.006 0.000 1.010 77 I CA -0.929 60.336 61.300 -0.057 0.000 1.098 77 I CB 2.305 40.259 38.000 -0.076 0.000 1.266 77 I HN 0.149 nan 8.210 nan 0.000 0.434 78 V N 5.240 125.155 119.914 0.003 0.000 2.378 78 V HA 0.549 4.662 4.120 -0.011 0.000 0.288 78 V C 0.287 176.398 176.094 0.028 0.000 1.016 78 V CA -0.607 61.708 62.300 0.025 0.000 0.840 78 V CB 1.617 33.447 31.823 0.011 0.000 0.994 78 V HN 0.827 nan 8.190 nan 0.000 0.431 79 A N 3.709 126.566 122.820 0.061 0.000 2.269 79 A HA 0.781 5.094 4.320 -0.011 0.000 0.302 79 A C 0.101 177.694 177.584 0.015 0.000 1.266 79 A CA -0.145 51.921 52.037 0.047 0.000 0.894 79 A CB 0.800 19.867 19.000 0.113 0.000 1.147 79 A HN 0.848 nan 8.150 nan 0.000 0.537 80 T N 0.604 115.148 114.554 -0.015 0.000 2.886 80 T HA 0.540 4.884 4.350 -0.011 0.000 0.330 80 T C 0.062 174.735 174.700 -0.046 0.000 1.488 80 T CA 0.418 62.499 62.100 -0.033 0.000 1.054 80 T CB 1.346 70.199 68.868 -0.026 0.000 1.348 80 T HN 1.320 nan 8.240 nan 0.000 0.489 81 A N 1.582 124.367 122.820 -0.058 0.000 2.469 81 A HA 0.412 4.725 4.320 -0.011 0.000 0.245 81 A C 1.120 178.668 177.584 -0.060 0.000 1.221 81 A CA 0.773 52.773 52.037 -0.063 0.000 0.946 81 A CB 0.099 19.050 19.000 -0.080 0.000 1.049 81 A HN 1.080 nan 8.150 nan 0.000 0.529 82 T N -2.634 111.886 114.554 -0.057 0.000 3.487 82 T HA 0.462 4.805 4.350 -0.011 0.000 0.287 82 T C 0.680 175.353 174.700 -0.044 0.000 1.004 82 T CA 0.261 62.327 62.100 -0.056 0.000 0.977 82 T CB -0.004 68.823 68.868 -0.067 0.000 1.180 82 T HN 0.463 nan 8.240 nan 0.000 0.490 83 G N 0.969 109.747 108.800 -0.037 0.000 2.484 83 G HA2 0.236 4.189 3.960 -0.011 0.000 0.235 83 G HA3 0.236 4.189 3.960 -0.011 0.000 0.235 83 G C 0.460 175.336 174.900 -0.040 0.000 1.282 83 G CA -0.367 44.714 45.100 -0.032 0.000 0.857 83 G HN 0.259 nan 8.290 nan 0.000 0.571 84 D N 0.828 121.203 120.400 -0.042 0.000 2.154 84 D HA -0.132 4.501 4.640 -0.011 0.000 0.190 84 D C 1.192 177.449 176.300 -0.071 0.000 1.003 84 D CA 1.563 55.531 54.000 -0.053 0.000 0.849 84 D CB -0.025 40.743 40.800 -0.054 0.000 0.942 84 D HN 0.429 nan 8.370 nan 0.000 0.446 85 M N -2.619 116.935 119.600 -0.078 0.000 2.622 85 M HA 0.259 4.732 4.480 -0.011 0.000 0.276 85 M C -2.179 174.075 176.300 -0.077 0.000 1.265 85 M CA -1.583 53.647 55.300 -0.118 0.000 0.850 85 M CB 2.681 35.162 32.600 -0.199 0.000 1.720 85 M HN -0.374 nan 8.290 nan 0.000 0.465 86 P HA 0.029 nan 4.420 nan 0.000 0.219 86 P C -0.970 176.462 177.300 0.219 0.000 1.150 86 P CA 1.178 64.328 63.100 0.083 0.000 0.814 86 P CB 0.137 31.936 31.700 0.164 0.000 0.787 87 F N -3.438 116.502 119.950 -0.017 0.000 2.639 87 F HA 0.531 5.050 4.527 -0.013 0.000 0.320 87 F C -3.218 172.572 175.800 -0.016 0.000 1.128 87 F CA -3.246 54.744 58.000 -0.016 0.000 1.037 87 F CB -0.366 38.626 39.000 -0.014 0.000 1.288 87 F HN -0.327 nan 8.300 nan 0.000 0.463 88 P HA 0.224 nan 4.420 nan 0.000 0.272 88 P C -0.173 177.153 177.300 0.044 0.000 1.223 88 P CA -0.093 63.060 63.100 0.088 0.000 0.784 88 P CB 1.227 32.950 31.700 0.038 0.000 0.923 89 T N -2.043 112.546 114.554 0.058 0.000 2.816 89 T HA 0.155 4.498 4.350 -0.011 0.000 0.282 89 T C 1.499 176.204 174.700 0.009 0.000 0.993 89 T CA -0.760 61.359 62.100 0.032 0.000 0.994 89 T CB 0.235 69.123 68.868 0.034 0.000 1.025 89 T HN 0.074 nan 8.240 nan 0.000 0.529 90 V N 1.421 121.335 119.914 0.001 0.000 2.392 90 V HA -0.152 3.961 4.120 -0.011 0.000 0.249 90 V C 3.083 179.179 176.094 0.004 0.000 1.059 90 V CA 2.292 64.591 62.300 -0.002 0.000 1.051 90 V CB -1.692 30.128 31.823 -0.004 0.000 0.658 90 V HN 1.076 nan 8.190 nan 0.000 0.455 91 A N 0.473 123.295 122.820 0.004 0.000 1.902 91 A HA -0.238 4.075 4.320 -0.011 0.000 0.217 91 A C 2.086 179.672 177.584 0.003 0.000 1.181 91 A CA 2.039 54.076 52.037 -0.000 0.000 0.623 91 A CB -0.669 18.324 19.000 -0.011 0.000 0.818 91 A HN 0.596 nan 8.150 nan 0.000 0.443 92 N N -0.093 118.612 118.700 0.007 0.000 2.104 92 N HA -0.149 4.584 4.740 -0.011 0.000 0.190 92 N C 1.737 177.252 175.510 0.007 0.000 1.024 92 N CA 1.870 54.926 53.050 0.010 0.000 0.853 92 N CB -0.492 38.008 38.487 0.022 0.000 1.008 92 N HN 0.587 nan 8.380 nan 0.000 0.424 93 M N 0.271 119.873 119.600 0.003 0.000 2.229 93 M HA -0.047 4.426 4.480 -0.011 0.000 0.264 93 M C 1.958 178.263 176.300 0.008 0.000 1.063 93 M CA 1.051 56.347 55.300 -0.006 0.000 1.114 93 M CB -0.233 32.355 32.600 -0.019 0.000 1.387 93 M HN 0.054 nan 8.290 nan 0.000 0.420 94 L N -0.290 120.949 121.223 0.028 0.000 2.093 94 L HA -0.187 4.146 4.340 -0.011 0.000 0.208 94 L C 2.823 179.724 176.870 0.052 0.000 1.085 94 L CA 0.919 55.798 54.840 0.065 0.000 0.755 94 L CB -0.830 41.261 42.059 0.052 0.000 0.904 94 L HN 0.401 nan 8.230 nan 0.000 0.435 95 Q N 0.698 120.513 119.800 0.025 0.000 2.077 95 Q HA -0.293 4.040 4.340 -0.011 0.000 0.206 95 Q C 2.034 178.047 176.000 0.022 0.000 0.989 95 Q CA 2.144 57.958 55.803 0.018 0.000 0.853 95 Q CB -0.136 28.607 28.738 0.009 0.000 0.907 95 Q HN 0.496 nan 8.270 nan 0.000 0.418 96 E N 0.308 120.517 120.200 0.014 0.000 2.051 96 E HA -0.124 4.219 4.350 -0.011 0.000 0.189 96 E C 2.086 178.692 176.600 0.009 0.000 0.979 96 E CA 0.663 57.066 56.400 0.006 0.000 0.803 96 E CB -0.089 29.606 29.700 -0.008 0.000 0.761 96 E HN 0.327 nan 8.360 nan 0.000 0.451 97 R N 0.054 120.558 120.500 0.007 0.000 2.096 97 R HA -0.013 4.320 4.340 -0.011 0.000 0.235 97 R C 2.585 178.971 176.300 0.143 0.000 1.127 97 R CA 1.018 57.113 56.100 -0.008 0.000 0.968 97 R CB -0.180 30.042 30.300 -0.131 0.000 0.861 97 R HN 0.235 nan 8.270 nan 0.000 0.440 98 L N -0.597 120.732 121.223 0.178 0.000 2.395 98 L HA 0.109 4.442 4.340 -0.011 0.000 0.218 98 L C 1.068 177.988 176.870 0.084 0.000 1.130 98 L CA 0.514 55.452 54.840 0.164 0.000 0.826 98 L CB -0.059 42.052 42.059 0.086 0.000 0.941 98 L HN 0.420 nan 8.230 nan 0.000 0.451 99 G N 1.202 110.037 108.800 0.058 0.000 2.225 99 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.264 99 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.264 99 G C 0.393 175.308 174.900 0.025 0.000 1.060 99 G CA 0.419 45.539 45.100 0.034 0.000 0.833 99 G HN 0.411 nan 8.290 nan 0.000 0.498 100 T N -2.132 112.435 114.554 0.023 0.000 2.814 100 T HA 0.730 5.073 4.350 -0.011 0.000 0.284 100 T C 1.389 176.098 174.700 0.015 0.000 0.998 100 T CA 0.311 62.422 62.100 0.017 0.000 0.935 100 T CB 1.604 70.481 68.868 0.015 0.000 1.167 100 T HN 1.403 nan 8.240 nan 0.000 0.545 101 G N -0.683 108.126 108.800 0.014 0.000 2.588 101 G HA2 0.346 4.299 3.960 -0.011 0.000 0.278 101 G HA3 0.346 4.299 3.960 -0.011 0.000 0.278 101 G C -0.212 174.695 174.900 0.013 0.000 1.307 101 G CA -1.024 44.083 45.100 0.013 0.000 1.016 101 G HN 0.757 nan 8.290 nan 0.000 0.503 102 K N 0.405 120.812 120.400 0.012 0.000 3.322 102 K HA 0.168 4.481 4.320 -0.011 0.000 0.291 102 K C 0.710 177.318 176.600 0.014 0.000 1.131 102 K CA -0.359 55.934 56.287 0.011 0.000 1.185 102 K CB -0.395 32.111 32.500 0.009 0.000 1.338 102 K HN 0.359 nan 8.250 nan 0.000 0.380 103 V N -1.607 118.316 119.914 0.015 0.000 3.185 103 V HA 0.370 4.483 4.120 -0.011 0.000 0.305 103 V C 0.580 176.675 176.094 0.001 0.000 1.090 103 V CA -1.204 61.109 62.300 0.021 0.000 1.107 103 V CB 0.809 32.647 31.823 0.026 0.000 1.061 103 V HN 0.314 nan 8.190 nan 0.000 0.480 104 A N 3.220 126.037 122.820 -0.005 0.000 2.540 104 A HA 0.547 4.861 4.320 -0.011 0.000 0.239 104 A C 0.636 178.169 177.584 -0.084 0.000 1.061 104 A CA 0.535 52.541 52.037 -0.053 0.000 0.758 104 A CB -0.661 18.275 19.000 -0.106 0.000 0.991 104 A HN 2.063 nan 8.150 nan 0.000 0.502 105 S N 2.073 117.734 115.700 -0.066 0.000 2.546 105 S HA 0.776 5.239 4.470 -0.011 0.000 0.272 105 S C -0.618 173.953 174.600 -0.048 0.000 1.140 105 S CA -0.391 57.772 58.200 -0.061 0.000 0.920 105 S CB 1.297 64.479 63.200 -0.031 0.000 1.083 105 S HN 1.685 nan 8.310 nan 0.000 0.476 106 M N 0.437 120.007 119.600 -0.051 0.000 2.603 106 M HA 0.678 5.151 4.480 -0.011 0.000 0.275 106 M C -2.446 173.842 176.300 -0.020 0.000 1.226 106 M CA -0.563 54.720 55.300 -0.028 0.000 0.870 106 M CB 1.807 34.387 32.600 -0.034 0.000 1.716 106 M HN 0.400 nan 8.290 nan 0.000 0.482 107 D N 2.015 122.413 120.400 -0.004 0.000 2.181 107 D HA 0.511 5.144 4.640 -0.011 0.000 0.248 107 D C -0.984 175.314 176.300 -0.002 0.000 1.020 107 D CA 0.055 54.054 54.000 -0.001 0.000 0.891 107 D CB 1.550 42.352 40.800 0.004 0.000 1.187 107 D HN 0.530 nan 8.370 nan 0.000 0.443 108 Q N 0.937 120.736 119.800 -0.002 0.000 2.356 108 Q HA 0.513 4.846 4.340 -0.011 0.000 0.270 108 Q C -1.129 174.851 176.000 -0.033 0.000 1.058 108 Q CA -1.033 54.767 55.803 -0.006 0.000 0.802 108 Q CB 2.403 31.151 28.738 0.017 0.000 1.303 108 Q HN 0.147 nan 8.270 nan 0.000 0.444 109 L N 1.523 122.712 121.223 -0.056 0.000 2.298 109 L HA 0.590 4.924 4.340 -0.011 0.000 0.284 109 L C 0.125 176.891 176.870 -0.174 0.000 1.013 109 L CA 0.110 54.896 54.840 -0.090 0.000 0.824 109 L CB 1.540 43.563 42.059 -0.060 0.000 1.221 109 L HN 0.892 nan 8.230 nan 0.000 0.418 110 A N 2.683 125.359 122.820 -0.241 0.000 2.474 110 A HA 0.723 5.036 4.320 -0.011 0.000 0.249 110 A C 0.821 178.242 177.584 -0.271 0.000 0.891 110 A CA 0.378 52.171 52.037 -0.408 0.000 1.135 110 A CB -0.319 18.103 19.000 -0.962 0.000 1.191 110 A HN 1.132 nan 8.150 nan 0.000 0.471 111 A N -1.107 121.613 122.820 -0.167 0.000 5.584 111 A HA -0.367 3.947 4.320 -0.011 0.000 0.303 111 A C 1.699 179.188 177.584 -0.159 0.000 1.923 111 A CA 1.335 53.294 52.037 -0.130 0.000 0.717 111 A CB -2.126 16.822 19.000 -0.087 0.000 1.281 111 A HN 1.561 nan 8.150 nan 0.000 0.379 112 C N -0.165 119.009 119.300 -0.210 0.000 2.409 112 C HA 0.120 4.573 4.460 -0.011 0.000 0.288 112 C C 2.728 177.530 174.990 -0.312 0.000 1.395 112 C CA 1.296 60.080 59.018 -0.391 0.000 1.792 112 C CB -1.688 25.568 27.740 -0.807 0.000 1.847 112 C HN 0.703 nan 8.230 nan 0.000 0.534 113 S N 0.581 116.183 115.700 -0.164 0.000 2.548 113 S HA 0.121 4.584 4.470 -0.011 0.000 0.215 113 S C 2.056 176.664 174.600 0.013 0.000 0.976 113 S CA 0.650 58.838 58.200 -0.020 0.000 0.908 113 S CB -0.112 63.120 63.200 0.053 0.000 0.781 113 S HN 0.750 nan 8.310 nan 0.000 0.519 114 G N 1.444 110.202 108.800 -0.070 0.000 2.469 114 G HA2 -0.272 3.681 3.960 -0.011 0.000 0.219 114 G HA3 -0.272 3.681 3.960 -0.011 0.000 0.219 114 G C 1.134 176.120 174.900 0.144 0.000 1.150 114 G CA 0.771 45.861 45.100 -0.017 0.000 0.763 114 G HN 0.515 nan 8.290 nan 0.000 0.561 115 F N 1.277 121.224 119.950 -0.004 0.000 2.134 115 F HA -0.021 4.488 4.527 -0.030 0.000 0.299 115 F C 2.747 178.584 175.800 0.061 0.000 1.097 115 F CA 1.206 59.220 58.000 0.024 0.000 1.264 115 F CB -0.089 38.924 39.000 0.021 0.000 1.001 115 F HN 0.019 nan 8.300 nan 0.000 0.479 116 M N -1.199 118.473 119.600 0.120 0.000 2.067 116 M HA -0.261 4.212 4.480 -0.011 0.000 0.260 116 M C 2.313 178.630 176.300 0.028 0.000 1.069 116 M CA 1.716 57.038 55.300 0.038 0.000 1.117 116 M CB -1.836 30.854 32.600 0.151 0.000 1.334 116 M HN 0.210 nan 8.290 nan 0.000 0.407 117 Y N 1.063 121.320 120.300 -0.071 0.000 2.114 117 Y HA -0.255 4.287 4.550 -0.014 0.000 0.282 117 Y C 2.881 178.706 175.900 -0.125 0.000 1.165 117 Y CA 1.669 59.715 58.100 -0.091 0.000 1.148 117 Y CB -0.307 38.118 38.460 -0.057 0.000 0.972 117 Y HN 0.286 nan 8.280 nan 0.000 0.504 118 S N -0.278 115.453 115.700 0.051 0.000 2.383 118 S HA -0.194 4.269 4.470 -0.011 0.000 0.227 118 S C 1.942 176.454 174.600 -0.145 0.000 1.026 118 S CA 1.221 59.399 58.200 -0.037 0.000 0.981 118 S CB -0.293 62.903 63.200 -0.006 0.000 0.818 118 S HN 0.407 nan 8.310 nan 0.000 0.472 119 M N 0.639 120.082 119.600 -0.261 0.000 2.117 119 M HA -0.042 4.431 4.480 -0.011 0.000 0.262 119 M C 1.937 178.093 176.300 -0.239 0.000 1.065 119 M CA 1.435 56.558 55.300 -0.296 0.000 1.114 119 M CB -0.533 31.825 32.600 -0.403 0.000 1.361 119 M HN 0.279 nan 8.290 nan 0.000 0.408 120 I N -0.548 119.853 120.570 -0.281 0.000 2.226 120 I HA -0.263 3.900 4.170 -0.011 0.000 0.245 120 I C 2.254 178.193 176.117 -0.296 0.000 1.100 120 I CA 1.272 62.325 61.300 -0.411 0.000 1.374 120 I CB -0.595 37.038 38.000 -0.612 0.000 1.057 120 I HN 0.295 nan 8.210 nan 0.000 0.413 121 T N 0.819 115.262 114.554 -0.185 0.000 2.746 121 T HA -0.176 4.167 4.350 -0.011 0.000 0.267 121 T C 2.087 176.788 174.700 0.002 0.000 1.039 121 T CA 1.490 63.542 62.100 -0.080 0.000 1.142 121 T CB -0.342 68.524 68.868 -0.003 0.000 0.866 121 T HN 0.482 nan 8.240 nan 0.000 0.444 122 A N 1.646 124.441 122.820 -0.042 0.000 1.908 122 A HA -0.155 4.158 4.320 -0.011 0.000 0.218 122 A C 2.217 179.790 177.584 -0.020 0.000 1.181 122 A CA 2.060 54.078 52.037 -0.031 0.000 0.627 122 A CB -0.601 18.343 19.000 -0.093 0.000 0.818 122 A HN 0.504 nan 8.150 nan 0.000 0.445 123 K N -0.744 119.604 120.400 -0.086 0.000 2.063 123 K HA -0.242 4.072 4.320 -0.011 0.000 0.208 123 K C 2.174 178.739 176.600 -0.059 0.000 1.048 123 K CA 1.712 57.949 56.287 -0.083 0.000 0.928 123 K CB -0.175 32.237 32.500 -0.147 0.000 0.713 123 K HN 0.474 nan 8.250 nan 0.000 0.442 124 Q N -0.375 119.368 119.800 -0.095 0.000 2.096 124 Q HA -0.203 4.130 4.340 -0.011 0.000 0.204 124 Q C 2.112 178.039 176.000 -0.121 0.000 0.982 124 Q CA 1.709 57.436 55.803 -0.127 0.000 0.850 124 Q CB -0.618 27.996 28.738 -0.207 0.000 0.901 124 Q HN 0.510 nan 8.270 nan 0.000 0.422 125 Y N 0.323 120.562 120.300 -0.102 0.000 2.200 125 Y HA -0.175 4.369 4.550 -0.009 0.000 0.290 125 Y C 2.553 178.475 175.900 0.037 0.000 1.137 125 Y CA 0.959 59.010 58.100 -0.082 0.000 1.163 125 Y CB -0.168 38.081 38.460 -0.352 0.000 0.988 125 Y HN -0.130 nan 8.280 nan 0.000 0.518 126 V N -0.128 119.870 119.914 0.141 0.000 2.358 126 V HA -0.331 3.782 4.120 -0.011 0.000 0.246 126 V C 2.242 178.365 176.094 0.047 0.000 1.047 126 V CA 2.028 64.376 62.300 0.079 0.000 1.035 126 V CB -0.614 31.232 31.823 0.038 0.000 0.658 126 V HN 0.422 nan 8.190 nan 0.000 0.452 127 Q N 0.357 120.175 119.800 0.029 0.000 2.135 127 Q HA -0.227 4.106 4.340 -0.011 0.000 0.204 127 Q C 2.378 178.389 176.000 0.018 0.000 0.981 127 Q CA 2.005 57.817 55.803 0.016 0.000 0.856 127 Q CB -0.184 28.551 28.738 -0.004 0.000 0.902 127 Q HN 0.807 nan 8.270 nan 0.000 0.425 128 S N -1.533 114.181 115.700 0.023 0.000 2.469 128 S HA -0.054 4.409 4.470 -0.011 0.000 0.238 128 S C 1.489 176.105 174.600 0.028 0.000 0.998 128 S CA 1.056 59.270 58.200 0.024 0.000 0.957 128 S CB -0.210 63.016 63.200 0.044 0.000 0.764 128 S HN 0.665 nan 8.310 nan 0.000 0.514 129 G N 0.936 109.751 108.800 0.025 0.000 2.176 129 G HA2 -0.239 3.714 3.960 -0.011 0.000 0.253 129 G HA3 -0.239 3.714 3.960 -0.011 0.000 0.253 129 G C 0.441 175.306 174.900 -0.058 0.000 0.979 129 G CA 0.417 45.532 45.100 0.025 0.000 0.641 129 G HN 0.563 nan 8.290 nan 0.000 0.530 130 D N -0.755 119.580 120.400 -0.108 0.000 2.350 130 D HA 0.244 4.877 4.640 -0.011 0.000 0.213 130 D C 0.192 176.037 176.300 -0.758 0.000 1.031 130 D CA 0.629 54.442 54.000 -0.313 0.000 0.861 130 D CB 0.235 40.886 40.800 -0.248 0.000 0.926 130 D HN 0.514 nan 8.370 nan 0.000 0.520 131 Y N -0.909 119.140 120.300 -0.419 0.000 2.477 131 Y HA 0.287 4.827 4.550 -0.015 0.000 0.347 131 Y C 1.096 176.558 175.900 -0.730 0.000 0.981 131 Y CA -0.832 56.999 58.100 -0.449 0.000 1.033 131 Y CB 1.675 40.042 38.460 -0.156 0.000 1.245 131 Y HN -0.115 nan 8.280 nan 0.000 0.455 132 H N 0.301 119.449 119.070 0.130 0.000 3.091 132 H HA 0.286 4.832 4.556 -0.016 0.000 0.249 132 H C -0.591 174.768 175.328 0.052 0.000 0.985 132 H CA 0.035 56.124 56.048 0.067 0.000 1.177 132 H CB 0.951 30.727 29.762 0.024 0.000 1.456 132 H HN 0.563 nan 8.280 nan 0.000 0.467 133 N N 1.179 119.955 118.700 0.127 0.000 2.609 133 N HA 0.299 5.032 4.740 -0.011 0.000 0.268 133 N C -1.121 174.412 175.510 0.038 0.000 1.106 133 N CA -0.109 52.984 53.050 0.071 0.000 0.823 133 N CB 1.987 40.513 38.487 0.065 0.000 1.263 133 N HN 0.036 nan 8.380 nan 0.000 0.533 134 I N 1.846 122.419 120.570 0.005 0.000 2.321 134 I HA 0.283 4.446 4.170 -0.011 0.000 0.291 134 I C -0.498 175.596 176.117 -0.038 0.000 0.998 134 I CA -1.037 60.238 61.300 -0.041 0.000 1.227 134 I CB 1.235 39.177 38.000 -0.096 0.000 1.368 134 I HN 0.263 nan 8.210 nan 0.000 0.466 135 L N 9.013 130.213 121.223 -0.037 0.000 2.278 135 L HA 0.410 4.743 4.340 -0.011 0.000 0.287 135 L C -0.628 176.232 176.870 -0.017 0.000 1.072 135 L CA 0.155 54.983 54.840 -0.021 0.000 0.819 135 L CB 0.982 43.029 42.059 -0.021 0.000 1.176 135 L HN 0.315 nan 8.230 nan 0.000 0.435 136 V N 6.161 126.085 119.914 0.016 0.000 2.448 136 V HA 0.585 4.698 4.120 -0.011 0.000 0.295 136 V C -0.314 175.902 176.094 0.204 0.000 1.025 136 V CA -0.588 61.742 62.300 0.050 0.000 0.859 136 V CB 1.841 33.636 31.823 -0.047 0.000 0.988 136 V HN 0.582 nan 8.190 nan 0.000 0.431 137 V N 2.951 122.984 119.914 0.198 0.000 2.769 137 V HA 0.855 4.968 4.120 -0.011 0.000 0.312 137 V C 0.459 176.678 176.094 0.208 0.000 1.061 137 V CA -0.480 61.927 62.300 0.179 0.000 0.931 137 V CB 2.194 34.043 31.823 0.044 0.000 1.010 137 V HN 0.952 nan 8.190 nan 0.000 0.433 138 G N 1.957 110.745 108.800 -0.020 0.000 2.675 138 G HA2 0.748 4.701 3.960 -0.011 0.000 0.297 138 G HA3 0.748 4.701 3.960 -0.011 0.000 0.297 138 G C -0.692 174.113 174.900 -0.159 0.000 1.399 138 G CA -0.070 44.976 45.100 -0.089 0.000 0.981 138 G HN 1.142 nan 8.290 nan 0.000 0.519 139 A N 2.677 125.451 122.820 -0.076 0.000 2.449 139 A HA 0.888 5.201 4.320 -0.011 0.000 0.302 139 A C -1.459 176.096 177.584 -0.048 0.000 1.048 139 A CA -0.702 51.295 52.037 -0.067 0.000 0.708 139 A CB 2.170 21.146 19.000 -0.040 0.000 1.274 139 A HN 0.482 nan 8.150 nan 0.000 0.410 140 D N 0.617 120.994 120.400 -0.038 0.000 2.886 140 D HA 0.257 4.890 4.640 -0.011 0.000 0.216 140 D C -1.303 174.993 176.300 -0.008 0.000 1.256 140 D CA -0.342 53.639 54.000 -0.032 0.000 0.844 140 D CB 2.057 42.831 40.800 -0.044 0.000 1.669 140 D HN 0.540 nan 8.370 nan 0.000 0.513 141 K N 3.390 123.780 120.400 -0.017 0.000 2.432 141 K HA 0.320 4.633 4.320 -0.011 0.000 0.226 141 K C 0.826 177.399 176.600 -0.045 0.000 1.057 141 K CA -0.331 55.952 56.287 -0.006 0.000 1.034 141 K CB 0.122 32.616 32.500 -0.010 0.000 1.561 141 K HN 0.333 nan 8.250 nan 0.000 0.492 142 L N 1.313 122.518 121.223 -0.030 0.000 2.275 142 L HA -0.136 4.197 4.340 -0.011 0.000 0.215 142 L C 2.075 178.877 176.870 -0.112 0.000 1.119 142 L CA 0.913 55.701 54.840 -0.087 0.000 0.790 142 L CB -0.383 41.638 42.059 -0.064 0.000 0.919 142 L HN 0.602 nan 8.230 nan 0.000 0.443 143 S N -0.345 115.257 115.700 -0.164 0.000 2.419 143 S HA -0.223 4.240 4.470 -0.011 0.000 0.235 143 S C 1.878 176.314 174.600 -0.272 0.000 1.019 143 S CA 0.942 58.903 58.200 -0.399 0.000 0.982 143 S CB -0.276 62.497 63.200 -0.712 0.000 0.789 143 S HN 0.386 nan 8.310 nan 0.000 0.490 144 K N 1.188 121.485 120.400 -0.172 0.000 2.209 144 K HA 0.097 4.410 4.320 -0.011 0.000 0.204 144 K C 1.628 178.160 176.600 -0.114 0.000 1.048 144 K CA 1.455 57.665 56.287 -0.128 0.000 0.940 144 K CB -0.272 32.172 32.500 -0.094 0.000 0.729 144 K HN 0.787 nan 8.250 nan 0.000 0.451 145 I N -2.893 117.604 120.570 -0.122 0.000 3.936 145 I HA 0.189 4.352 4.170 -0.011 0.000 0.330 145 I C -0.514 175.550 176.117 -0.087 0.000 1.509 145 I CA -0.506 60.730 61.300 -0.107 0.000 1.126 145 I CB 0.894 38.819 38.000 -0.126 0.000 1.115 145 I HN -0.276 nan 8.210 nan 0.000 0.424 146 T N 1.855 116.371 114.554 -0.063 0.000 2.856 146 T HA 0.163 4.506 4.350 -0.011 0.000 0.292 146 T C -0.348 174.379 174.700 0.046 0.000 0.980 146 T CA 0.146 62.273 62.100 0.045 0.000 1.091 146 T CB 1.454 70.388 68.868 0.110 0.000 0.936 146 T HN 0.207 nan 8.240 nan 0.000 0.503 147 D N 2.923 123.383 120.400 0.099 0.000 2.396 147 D HA 0.154 4.787 4.640 -0.011 0.000 0.225 147 D C 0.746 177.137 176.300 0.152 0.000 1.121 147 D CA -0.715 53.338 54.000 0.088 0.000 0.853 147 D CB 0.664 41.511 40.800 0.078 0.000 1.043 147 D HN 0.108 nan 8.370 nan 0.000 0.500 148 L N 3.450 124.759 121.223 0.144 0.000 2.362 148 L HA -0.048 4.286 4.340 -0.011 0.000 0.219 148 L C 2.381 179.436 176.870 0.307 0.000 1.134 148 L CA 1.421 56.413 54.840 0.254 0.000 0.807 148 L CB -1.127 41.008 42.059 0.127 0.000 0.927 148 L HN 0.655 nan 8.230 nan 0.000 0.447 149 T N -4.890 109.779 114.554 0.192 0.000 3.100 149 T HA -0.018 4.325 4.350 -0.011 0.000 0.253 149 T C 0.662 175.460 174.700 0.163 0.000 1.118 149 T CA -0.109 62.102 62.100 0.185 0.000 1.058 149 T CB -0.244 68.690 68.868 0.109 0.000 0.953 149 T HN 0.156 nan 8.240 nan 0.000 0.515 150 D N 1.571 122.069 120.400 0.162 0.000 2.443 150 D HA 0.252 4.885 4.640 -0.011 0.000 0.221 150 D C 1.491 177.874 176.300 0.138 0.000 1.097 150 D CA -0.879 53.198 54.000 0.128 0.000 0.865 150 D CB 1.040 41.909 40.800 0.115 0.000 1.034 150 D HN 0.341 nan 8.370 nan 0.000 0.511 151 R N 1.799 122.359 120.500 0.101 0.000 2.170 151 R HA -0.151 4.182 4.340 -0.011 0.000 0.242 151 R C 1.001 177.367 176.300 0.111 0.000 1.145 151 R CA 1.682 57.826 56.100 0.073 0.000 0.984 151 R CB -0.226 30.050 30.300 -0.040 0.000 0.869 151 R HN 0.233 nan 8.270 nan 0.000 0.455 152 S N 0.029 115.803 115.700 0.122 0.000 2.383 152 S HA -0.114 4.349 4.470 -0.011 0.000 0.227 152 S C 1.879 176.526 174.600 0.077 0.000 1.026 152 S CA 1.562 59.852 58.200 0.151 0.000 0.981 152 S CB -0.071 63.209 63.200 0.134 0.000 0.818 152 S HN 0.745 nan 8.310 nan 0.000 0.472 153 T N -0.310 114.297 114.554 0.089 0.000 3.034 153 T HA 0.409 4.752 4.350 -0.011 0.000 0.248 153 T C 1.968 176.705 174.700 0.063 0.000 1.040 153 T CA 0.536 62.680 62.100 0.074 0.000 1.107 153 T CB -0.371 68.671 68.868 0.291 0.000 0.932 153 T HN 0.268 nan 8.240 nan 0.000 0.474 154 A N 2.105 125.009 122.820 0.140 0.000 1.958 154 A HA -0.028 4.285 4.320 -0.011 0.000 0.221 154 A C 2.466 180.092 177.584 0.069 0.000 1.178 154 A CA 2.122 54.301 52.037 0.236 0.000 0.642 154 A CB -1.126 18.090 19.000 0.361 0.000 0.816 154 A HN 1.017 nan 8.150 nan 0.000 0.453 155 V N -3.389 116.353 119.914 -0.287 0.000 3.649 155 V HA 0.257 4.370 4.120 -0.011 0.000 0.275 155 V C 1.666 177.587 176.094 -0.288 0.000 1.281 155 V CA 0.837 62.780 62.300 -0.595 0.000 1.143 155 V CB -0.359 31.071 31.823 -0.654 0.000 0.892 155 V HN 0.405 nan 8.190 nan 0.000 0.441 156 L N -0.956 120.065 121.223 -0.336 0.000 2.202 156 L HA 0.351 4.684 4.340 -0.011 0.000 0.205 156 L C 0.720 177.339 176.870 -0.418 0.000 1.083 156 L CA 0.620 55.141 54.840 -0.532 0.000 0.790 156 L CB -0.009 41.430 42.059 -1.032 0.000 0.942 156 L HN 0.293 nan 8.230 nan 0.000 0.452 157 F N -0.362 119.710 119.950 0.202 0.000 2.425 157 F HA 0.623 5.142 4.527 -0.013 0.000 0.331 157 F C 0.769 176.801 175.800 0.387 0.000 1.085 157 F CA -0.978 57.161 58.000 0.232 0.000 1.028 157 F CB 1.023 40.120 39.000 0.161 0.000 1.177 157 F HN -0.231 nan 8.300 nan 0.000 0.487 158 G N 0.333 109.448 108.800 0.525 0.000 2.818 158 G HA2 0.581 4.534 3.960 -0.011 0.000 0.286 158 G HA3 0.581 4.534 3.960 -0.011 0.000 0.286 158 G C -1.868 173.243 174.900 0.352 0.000 1.364 158 G CA -0.769 44.643 45.100 0.519 0.000 0.938 158 G HN 0.404 nan 8.290 nan 0.000 0.490 159 D N -0.973 119.622 120.400 0.326 0.000 2.269 159 D HA 0.748 5.381 4.640 -0.011 0.000 0.244 159 D C 0.407 176.746 176.300 0.064 0.000 0.992 159 D CA 0.296 54.404 54.000 0.179 0.000 0.894 159 D CB 1.891 42.814 40.800 0.205 0.000 1.248 159 D HN 0.870 nan 8.370 nan 0.000 0.468 160 G N -1.032 107.772 108.800 0.007 0.000 2.322 160 G HA2 0.660 4.613 3.960 -0.011 0.000 0.295 160 G HA3 0.660 4.613 3.960 -0.011 0.000 0.295 160 G C -1.994 172.866 174.900 -0.067 0.000 1.369 160 G CA -0.158 44.889 45.100 -0.087 0.000 0.821 160 G HN 0.659 nan 8.290 nan 0.000 0.536 161 A N -1.482 121.278 122.820 -0.100 0.000 2.589 161 A HA 1.006 5.319 4.320 -0.011 0.000 0.296 161 A C -0.250 177.212 177.584 -0.203 0.000 1.062 161 A CA 0.257 52.223 52.037 -0.119 0.000 0.686 161 A CB 1.624 20.600 19.000 -0.040 0.000 1.282 161 A HN 2.365 nan 8.150 nan 0.000 0.404 162 G N -0.619 107.997 108.800 -0.307 0.000 2.620 162 G HA2 0.907 4.861 3.960 -0.011 0.000 0.301 162 G HA3 0.907 4.861 3.960 -0.011 0.000 0.301 162 G C -0.765 173.918 174.900 -0.361 0.000 1.347 162 G CA 0.109 44.959 45.100 -0.417 0.000 0.971 162 G HN 2.039 nan 8.290 nan 0.000 0.488 163 A N 0.002 122.640 122.820 -0.302 0.000 2.549 163 A HA 0.912 5.225 4.320 -0.011 0.000 0.297 163 A C -0.553 177.042 177.584 0.017 0.000 1.061 163 A CA -0.264 51.740 52.037 -0.054 0.000 0.690 163 A CB 1.721 20.661 19.000 -0.099 0.000 1.287 163 A HN 2.182 nan 8.150 nan 0.000 0.402 164 V N -0.889 119.137 119.914 0.186 0.000 3.130 164 V HA 0.794 4.907 4.120 -0.011 0.000 0.310 164 V C -0.982 175.153 176.094 0.069 0.000 1.158 164 V CA -1.018 61.382 62.300 0.167 0.000 1.029 164 V CB 1.940 33.914 31.823 0.252 0.000 1.057 164 V HN 0.685 nan 8.190 nan 0.000 0.436 165 I N 3.420 124.015 120.570 0.042 0.000 2.355 165 I HA 0.465 4.628 4.170 -0.011 0.000 0.288 165 I C -0.582 175.531 176.117 -0.008 0.000 0.999 165 I CA -0.581 60.724 61.300 0.009 0.000 1.163 165 I CB 1.374 39.377 38.000 0.005 0.000 1.316 165 I HN 0.459 nan 8.210 nan 0.000 0.454 166 I N 5.355 125.912 120.570 -0.022 0.000 2.331 166 I HA 0.703 4.866 4.170 -0.011 0.000 0.292 166 I C 0.716 176.825 176.117 -0.013 0.000 0.998 166 I CA 0.049 61.328 61.300 -0.036 0.000 1.267 166 I CB 0.979 38.944 38.000 -0.058 0.000 1.386 166 I HN 0.718 nan 8.210 nan 0.000 0.476 167 G N 5.494 114.287 108.800 -0.011 0.000 2.489 167 G HA2 0.258 4.212 3.960 -0.011 0.000 0.305 167 G HA3 0.258 4.212 3.960 -0.011 0.000 0.305 167 G C -1.177 173.730 174.900 0.012 0.000 1.311 167 G CA -0.731 44.381 45.100 0.020 0.000 0.813 167 G HN 0.449 nan 8.290 nan 0.000 0.480 168 E N -0.413 119.810 120.200 0.038 0.000 2.414 168 E HA 0.345 4.688 4.350 -0.011 0.000 0.263 168 E C 0.320 176.918 176.600 -0.004 0.000 1.000 168 E CA 0.197 56.611 56.400 0.024 0.000 0.914 168 E CB 1.424 31.150 29.700 0.044 0.000 0.948 168 E HN 0.619 nan 8.360 nan 0.000 0.444 169 V N -0.503 119.401 119.914 -0.017 0.000 3.126 169 V HA 0.502 4.615 4.120 -0.011 0.000 0.314 169 V C 0.201 176.281 176.094 -0.023 0.000 1.138 169 V CA -1.150 61.129 62.300 -0.036 0.000 1.034 169 V CB 1.609 33.392 31.823 -0.067 0.000 1.075 169 V HN 0.750 nan 8.190 nan 0.000 0.442 170 S N 0.445 116.129 115.700 -0.026 0.000 2.580 170 S HA 0.167 4.630 4.470 -0.011 0.000 0.266 170 S C 0.216 174.811 174.600 -0.008 0.000 1.354 170 S CA -0.225 57.967 58.200 -0.014 0.000 1.008 170 S CB 0.004 63.196 63.200 -0.014 0.000 0.898 170 S HN 0.865 nan 8.310 nan 0.000 0.555 171 E N 0.737 120.936 120.200 -0.001 0.000 2.708 171 E HA 0.130 4.474 4.350 -0.011 0.000 0.260 171 E C 1.519 178.124 176.600 0.007 0.000 0.937 171 E CA 1.646 58.049 56.400 0.004 0.000 0.953 171 E CB 0.055 29.759 29.700 0.006 0.000 0.915 171 E HN 1.134 nan 8.360 nan 0.000 0.487 172 G N 4.010 112.816 108.800 0.011 0.000 2.267 172 G HA2 -0.343 3.610 3.960 -0.011 0.000 0.257 172 G HA3 -0.343 3.610 3.960 -0.011 0.000 0.257 172 G C 0.565 175.477 174.900 0.019 0.000 0.998 172 G CA 0.632 45.742 45.100 0.017 0.000 0.620 172 G HN 0.489 nan 8.290 nan 0.000 0.529 173 R N 0.205 120.710 120.500 0.008 0.000 2.553 173 R HA 0.617 4.950 4.340 -0.011 0.000 0.263 173 R C 0.945 177.242 176.300 -0.005 0.000 1.066 173 R CA 0.440 56.541 56.100 0.001 0.000 1.135 173 R CB 0.948 31.232 30.300 -0.027 0.000 1.148 173 R HN 1.471 nan 8.270 nan 0.000 0.558 174 G N 0.426 109.218 108.800 -0.013 0.000 2.582 174 G HA2 -0.199 3.754 3.960 -0.011 0.000 0.222 174 G HA3 -0.199 3.754 3.960 -0.011 0.000 0.222 174 G C -0.532 174.384 174.900 0.027 0.000 1.311 174 G CA -0.953 44.138 45.100 -0.015 0.000 0.915 174 G HN 0.492 nan 8.290 nan 0.000 0.528 175 I N 1.898 122.484 120.570 0.025 0.000 2.505 175 I HA 0.082 4.245 4.170 -0.011 0.000 0.287 175 I C 1.476 177.640 176.117 0.078 0.000 1.104 175 I CA -0.546 60.789 61.300 0.057 0.000 1.387 175 I CB 0.337 38.356 38.000 0.033 0.000 1.404 175 I HN 0.381 nan 8.210 nan 0.000 0.528 176 I N 3.868 124.492 120.570 0.090 0.000 2.429 176 I HA 0.006 4.169 4.170 -0.011 0.000 0.247 176 I C 1.145 177.315 176.117 0.088 0.000 1.099 176 I CA 1.062 62.409 61.300 0.078 0.000 1.422 176 I CB -0.835 37.205 38.000 0.066 0.000 1.112 176 I HN 0.664 nan 8.210 nan 0.000 0.430 177 S N 0.098 115.863 115.700 0.108 0.000 2.607 177 S HA 0.718 5.181 4.470 -0.011 0.000 0.273 177 S C -1.012 173.686 174.600 0.163 0.000 1.148 177 S CA -0.611 57.633 58.200 0.073 0.000 0.833 177 S CB 2.435 65.642 63.200 0.012 0.000 1.130 177 S HN 0.259 nan 8.310 nan 0.000 0.470 178 Y N -1.388 118.923 120.300 0.018 0.000 2.677 178 Y HA 0.830 5.375 4.550 -0.008 0.000 0.334 178 Y C -1.309 174.601 175.900 0.017 0.000 1.196 178 Y CA -0.842 57.269 58.100 0.017 0.000 1.059 178 Y CB 1.061 39.512 38.460 -0.016 0.000 1.315 178 Y HN 1.015 nan 8.280 nan 0.000 0.455 179 E N 2.800 123.109 120.200 0.182 0.000 2.321 179 E HA 0.653 4.996 4.350 -0.011 0.000 0.278 179 E C -1.998 174.677 176.600 0.124 0.000 0.902 179 E CA -0.991 55.474 56.400 0.109 0.000 0.758 179 E CB 1.973 31.767 29.700 0.157 0.000 1.213 179 E HN 0.817 nan 8.360 nan 0.000 0.426 180 M N 2.565 122.137 119.600 -0.046 0.000 2.457 180 M HA 0.710 5.184 4.480 -0.011 0.000 0.300 180 M C -0.262 175.717 176.300 -0.534 0.000 1.141 180 M CA -0.793 54.308 55.300 -0.332 0.000 0.901 180 M CB 2.498 34.748 32.600 -0.583 0.000 1.687 180 M HN 0.681 nan 8.290 nan 0.000 0.449 181 G N 0.592 108.783 108.800 -1.015 0.000 2.649 181 G HA2 0.815 4.768 3.960 -0.011 0.000 0.290 181 G HA3 0.815 4.768 3.960 -0.011 0.000 0.290 181 G C -1.779 172.423 174.900 -1.163 0.000 1.426 181 G CA -0.559 43.711 45.100 -1.383 0.000 0.794 181 G HN 0.868 nan 8.290 nan 0.000 0.483 182 S N -0.902 114.366 115.700 -0.721 0.000 2.565 182 S HA 0.698 5.161 4.470 -0.011 0.000 0.269 182 S C -2.328 172.362 174.600 0.151 0.000 1.153 182 S CA -0.705 57.412 58.200 -0.137 0.000 0.835 182 S CB 2.684 65.865 63.200 -0.032 0.000 1.122 182 S HN 0.748 nan 8.310 nan 0.000 0.462 183 D N 0.418 120.959 120.400 0.234 0.000 2.328 183 D HA 0.405 5.038 4.640 -0.011 0.000 0.243 183 D C 1.074 177.418 176.300 0.073 0.000 1.324 183 D CA -0.025 54.097 54.000 0.203 0.000 0.966 183 D CB 0.844 41.828 40.800 0.306 0.000 1.324 183 D HN 0.772 nan 8.370 nan 0.000 0.549 184 G N 1.501 110.327 108.800 0.043 0.000 2.535 184 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.218 184 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.218 184 G C 1.402 176.284 174.900 -0.030 0.000 1.122 184 G CA 1.445 46.545 45.100 -0.000 0.000 0.769 184 G HN 0.538 nan 8.290 nan 0.000 0.549 185 T N -2.060 112.486 114.554 -0.015 0.000 2.962 185 T HA 0.076 4.419 4.350 -0.011 0.000 0.270 185 T C 2.170 176.801 174.700 -0.115 0.000 1.088 185 T CA 1.290 63.364 62.100 -0.043 0.000 1.127 185 T CB -0.087 68.784 68.868 0.004 0.000 0.883 185 T HN 0.164 nan 8.240 nan 0.000 0.493 186 G N 0.175 108.918 108.800 -0.094 0.000 3.088 186 G HA2 0.391 4.345 3.960 -0.011 0.000 0.212 186 G HA3 0.391 4.345 3.960 -0.011 0.000 0.212 186 G C 1.344 176.152 174.900 -0.154 0.000 1.173 186 G CA 0.142 45.164 45.100 -0.130 0.000 0.779 186 G HN 0.579 nan 8.290 nan 0.000 0.540 187 G N 1.978 110.697 108.800 -0.135 0.000 2.442 187 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.219 187 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.219 187 G C 1.769 176.623 174.900 -0.077 0.000 1.141 187 G CA 1.179 46.233 45.100 -0.077 0.000 0.763 187 G HN 0.538 nan 8.290 nan 0.000 0.554 188 K N 0.602 120.870 120.400 -0.219 0.000 2.504 188 K HA -0.046 4.267 4.320 -0.011 0.000 0.195 188 K C 1.328 177.988 176.600 0.099 0.000 1.036 188 K CA 0.776 56.951 56.287 -0.186 0.000 0.984 188 K CB -0.416 31.941 32.500 -0.238 0.000 0.788 188 K HN 0.345 nan 8.250 nan 0.000 0.488 189 H N 0.291 119.463 119.070 0.172 0.000 2.544 189 H HA 0.194 4.743 4.556 -0.012 0.000 0.269 189 H C -0.053 175.402 175.328 0.212 0.000 0.970 189 H CA 0.096 56.251 56.048 0.178 0.000 1.219 189 H CB 0.443 30.267 29.762 0.103 0.000 1.421 189 H HN 0.122 nan 8.280 nan 0.000 0.555 190 L N 1.152 122.591 121.223 0.359 0.000 2.676 190 L HA 0.257 4.590 4.340 -0.011 0.000 0.262 190 L C -1.705 175.324 176.870 0.266 0.000 0.965 190 L CA -0.961 54.025 54.840 0.243 0.000 0.920 190 L CB 0.487 42.684 42.059 0.230 0.000 1.260 190 L HN 0.099 nan 8.230 nan 0.000 0.422 191 Y N 3.389 123.722 120.300 0.055 0.000 2.689 191 Y HA 0.658 5.201 4.550 -0.012 0.000 0.333 191 Y C -2.058 173.847 175.900 0.008 0.000 1.208 191 Y CA -1.504 56.607 58.100 0.019 0.000 1.055 191 Y CB 1.090 39.556 38.460 0.011 0.000 1.304 191 Y HN 0.412 nan 8.280 nan 0.000 0.455 192 L N 3.829 125.131 121.223 0.132 0.000 2.261 192 L HA 0.260 4.593 4.340 -0.011 0.000 0.289 192 L C -0.163 176.804 176.870 0.163 0.000 1.059 192 L CA 0.195 55.055 54.840 0.032 0.000 0.816 192 L CB 0.427 42.498 42.059 0.019 0.000 1.191 192 L HN 0.961 nan 8.230 nan 0.000 0.431 193 D N 4.795 125.232 120.400 0.060 0.000 2.412 193 D HA -0.053 4.580 4.640 -0.011 0.000 0.257 193 D C 0.966 177.333 176.300 0.112 0.000 1.217 193 D CA 0.107 54.209 54.000 0.171 0.000 0.897 193 D CB 1.102 41.943 40.800 0.069 0.000 1.132 193 D HN 0.579 nan 8.370 nan 0.000 0.493 194 K N 2.961 123.436 120.400 0.125 0.000 2.000 194 K HA -0.209 4.104 4.320 -0.011 0.000 0.218 194 K C 0.882 177.508 176.600 0.043 0.000 1.053 194 K CA 1.478 57.805 56.287 0.068 0.000 0.946 194 K CB 0.032 32.564 32.500 0.053 0.000 0.723 194 K HN 0.401 nan 8.250 nan 0.000 0.446 195 D N -0.857 119.569 120.400 0.044 0.000 2.325 195 D HA 0.021 4.654 4.640 -0.011 0.000 0.225 195 D C 0.814 177.128 176.300 0.023 0.000 1.096 195 D CA 0.526 54.543 54.000 0.028 0.000 0.844 195 D CB 0.613 41.428 40.800 0.025 0.000 0.925 195 D HN 0.081 nan 8.370 nan 0.000 0.513 196 T N -2.102 112.467 114.554 0.025 0.000 2.964 196 T HA 0.254 4.598 4.350 -0.011 0.000 0.249 196 T C 1.360 176.061 174.700 0.001 0.000 1.000 196 T CA 0.802 62.911 62.100 0.014 0.000 0.992 196 T CB 0.281 69.161 68.868 0.020 0.000 1.087 196 T HN 0.180 nan 8.240 nan 0.000 0.489 197 G N 2.360 111.162 108.800 0.003 0.000 2.168 197 G HA2 -0.203 3.750 3.960 -0.011 0.000 0.257 197 G HA3 -0.203 3.750 3.960 -0.011 0.000 0.257 197 G C -0.055 174.827 174.900 -0.030 0.000 0.997 197 G CA 0.337 45.430 45.100 -0.012 0.000 0.708 197 G HN 0.439 nan 8.290 nan 0.000 0.520 198 K N -0.377 120.004 120.400 -0.031 0.000 2.208 198 K HA 0.580 4.893 4.320 -0.011 0.000 0.247 198 K C 0.321 176.868 176.600 -0.088 0.000 0.953 198 K CA -1.198 55.060 56.287 -0.049 0.000 0.837 198 K CB 2.235 34.721 32.500 -0.023 0.000 1.131 198 K HN 0.258 nan 8.250 nan 0.000 0.431 199 L N 1.991 123.153 121.223 -0.103 0.000 2.455 199 L HA 0.071 4.404 4.340 -0.011 0.000 0.272 199 L C -0.366 176.416 176.870 -0.147 0.000 1.174 199 L CA 0.572 55.324 54.840 -0.148 0.000 0.869 199 L CB 0.236 42.187 42.059 -0.181 0.000 1.130 199 L HN 0.357 nan 8.230 nan 0.000 0.474 200 K N 7.218 127.419 120.400 -0.331 0.000 2.324 200 K HA 0.535 4.848 4.320 -0.011 0.000 0.253 200 K C -1.065 175.389 176.600 -0.243 0.000 0.932 200 K CA -0.656 55.427 56.287 -0.340 0.000 0.799 200 K CB 2.431 34.560 32.500 -0.620 0.000 1.154 200 K HN 0.647 nan 8.250 nan 0.000 0.425 201 M N 2.513 122.100 119.600 -0.021 0.000 2.446 201 M HA 0.288 4.761 4.480 -0.011 0.000 0.294 201 M C -1.553 174.830 176.300 0.139 0.000 1.158 201 M CA -0.680 54.681 55.300 0.101 0.000 0.899 201 M CB 1.939 34.650 32.600 0.184 0.000 1.687 201 M HN 0.425 nan 8.290 nan 0.000 0.455 202 N N 2.785 121.594 118.700 0.181 0.000 2.645 202 N HA 0.249 4.982 4.740 -0.011 0.000 0.233 202 N C 0.786 176.364 175.510 0.112 0.000 1.058 202 N CA 0.458 53.594 53.050 0.144 0.000 0.942 202 N CB 1.031 39.615 38.487 0.162 0.000 1.210 202 N HN 0.948 nan 8.380 nan 0.000 0.512 203 G N 3.031 111.902 108.800 0.118 0.000 2.513 203 G HA2 -0.326 3.627 3.960 -0.011 0.000 0.219 203 G HA3 -0.326 3.627 3.960 -0.011 0.000 0.219 203 G C 1.544 176.521 174.900 0.127 0.000 1.160 203 G CA 0.663 45.844 45.100 0.136 0.000 0.767 203 G HN 0.498 nan 8.290 nan 0.000 0.571 204 R N 0.660 121.193 120.500 0.055 0.000 2.081 204 R HA -0.002 4.331 4.340 -0.011 0.000 0.235 204 R C 2.500 178.816 176.300 0.027 0.000 1.131 204 R CA 1.394 57.504 56.100 0.017 0.000 0.960 204 R CB -0.486 29.793 30.300 -0.036 0.000 0.856 204 R HN 0.310 nan 8.270 nan 0.000 0.436 205 E N -0.263 119.897 120.200 -0.067 0.000 2.077 205 E HA -0.107 4.236 4.350 -0.011 0.000 0.193 205 E C 2.002 178.577 176.600 -0.041 0.000 0.989 205 E CA 1.389 57.665 56.400 -0.207 0.000 0.800 205 E CB -0.258 28.975 29.700 -0.778 0.000 0.746 205 E HN 0.183 nan 8.360 nan 0.000 0.452 206 V N 0.967 120.915 119.914 0.058 0.000 2.427 206 V HA -0.197 3.916 4.120 -0.011 0.000 0.248 206 V C 2.109 178.256 176.094 0.089 0.000 1.051 206 V CA 1.377 63.766 62.300 0.148 0.000 1.048 206 V CB -0.571 31.386 31.823 0.223 0.000 0.666 206 V HN 0.150 nan 8.190 nan 0.000 0.456 207 F N 1.049 120.979 119.950 -0.034 0.000 2.095 207 F HA -0.216 4.305 4.527 -0.010 0.000 0.298 207 F C 2.468 178.204 175.800 -0.106 0.000 1.104 207 F CA 1.899 59.849 58.000 -0.083 0.000 1.232 207 F CB -0.054 38.916 39.000 -0.049 0.000 0.987 207 F HN 0.011 nan 8.300 nan 0.000 0.475 208 K N -0.524 120.034 120.400 0.263 0.000 2.057 208 K HA -0.220 4.093 4.320 -0.011 0.000 0.207 208 K C 2.029 178.652 176.600 0.038 0.000 1.049 208 K CA 1.918 58.297 56.287 0.154 0.000 0.931 208 K CB -0.673 31.887 32.500 0.099 0.000 0.714 208 K HN 0.379 nan 8.250 nan 0.000 0.440 209 F N 1.744 121.636 119.950 -0.096 0.000 2.113 209 F HA -0.165 4.355 4.527 -0.012 0.000 0.297 209 F C 2.203 177.843 175.800 -0.266 0.000 1.103 209 F CA 1.319 59.237 58.000 -0.136 0.000 1.248 209 F CB -0.313 38.650 39.000 -0.063 0.000 0.999 209 F HN -0.036 nan 8.300 nan 0.000 0.475 210 A N 0.440 122.886 122.820 -0.623 0.000 1.865 210 A HA -0.179 4.135 4.320 -0.011 0.000 0.217 210 A C 2.293 179.498 177.584 -0.632 0.000 1.191 210 A CA 2.363 53.767 52.037 -1.054 0.000 0.623 210 A CB -1.495 16.588 19.000 -1.527 0.000 0.826 210 A HN 0.317 nan 8.150 nan 0.000 0.444 211 V N 0.009 119.643 119.914 -0.466 0.000 2.343 211 V HA -0.255 3.858 4.120 -0.011 0.000 0.247 211 V C 2.693 178.647 176.094 -0.233 0.000 1.051 211 V CA 2.378 64.504 62.300 -0.289 0.000 1.036 211 V CB -0.811 30.901 31.823 -0.184 0.000 0.654 211 V HN 0.675 nan 8.190 nan 0.000 0.451 212 R N -0.324 120.020 120.500 -0.261 0.000 2.057 212 R HA -0.107 4.226 4.340 -0.011 0.000 0.229 212 R C 2.300 178.405 176.300 -0.324 0.000 1.136 212 R CA 1.735 57.694 56.100 -0.234 0.000 0.952 212 R CB -0.357 29.828 30.300 -0.191 0.000 0.848 212 R HN 0.403 nan 8.270 nan 0.000 0.430 213 I N 1.216 121.456 120.570 -0.550 0.000 2.286 213 I HA -0.221 3.943 4.170 -0.011 0.000 0.248 213 I C 2.019 177.904 176.117 -0.387 0.000 1.115 213 I CA 1.524 62.426 61.300 -0.663 0.000 1.392 213 I CB -0.150 37.138 38.000 -1.188 0.000 1.065 213 I HN 0.289 nan 8.210 nan 0.000 0.418 214 M N -0.613 118.835 119.600 -0.252 0.000 2.229 214 M HA -0.066 4.407 4.480 -0.011 0.000 0.264 214 M C 2.139 178.466 176.300 0.046 0.000 1.063 214 M CA 1.508 56.807 55.300 -0.002 0.000 1.114 214 M CB -0.887 31.781 32.600 0.112 0.000 1.387 214 M HN 0.409 nan 8.290 nan 0.000 0.420 215 G N 0.228 108.998 108.800 -0.048 0.000 2.395 215 G HA2 -0.170 3.783 3.960 -0.011 0.000 0.214 215 G HA3 -0.170 3.783 3.960 -0.011 0.000 0.214 215 G C 0.996 175.855 174.900 -0.067 0.000 1.177 215 G CA 0.647 45.712 45.100 -0.058 0.000 0.794 215 G HN 0.307 nan 8.290 nan 0.000 0.532 216 D N 1.287 121.623 120.400 -0.107 0.000 2.084 216 D HA -0.063 4.570 4.640 -0.011 0.000 0.194 216 D C 2.835 179.106 176.300 -0.048 0.000 0.990 216 D CA 1.413 55.356 54.000 -0.096 0.000 0.826 216 D CB -0.603 40.107 40.800 -0.150 0.000 0.971 216 D HN 0.276 nan 8.370 nan 0.000 0.453 217 A N 0.546 123.335 122.820 -0.052 0.000 1.933 217 A HA -0.166 4.147 4.320 -0.011 0.000 0.218 217 A C 2.433 180.085 177.584 0.113 0.000 1.175 217 A CA 1.945 54.023 52.037 0.067 0.000 0.628 217 A CB -0.592 18.489 19.000 0.135 0.000 0.814 217 A HN 0.166 nan 8.150 nan 0.000 0.444 218 S N -0.468 115.301 115.700 0.116 0.000 2.368 218 S HA -0.128 4.335 4.470 -0.011 0.000 0.225 218 S C 2.047 176.688 174.600 0.069 0.000 1.030 218 S CA 1.810 60.101 58.200 0.151 0.000 0.999 218 S CB -0.525 62.797 63.200 0.203 0.000 0.844 218 S HN 0.714 nan 8.310 nan 0.000 0.459 219 T N 2.093 116.657 114.554 0.016 0.000 2.777 219 T HA -0.031 4.312 4.350 -0.011 0.000 0.266 219 T C 1.913 176.621 174.700 0.013 0.000 1.040 219 T CA 0.973 63.069 62.100 -0.007 0.000 1.141 219 T CB -0.132 68.717 68.868 -0.031 0.000 0.868 219 T HN 0.336 nan 8.240 nan 0.000 0.444 220 R N 0.716 121.232 120.500 0.027 0.000 2.066 220 R HA -0.063 4.270 4.340 -0.011 0.000 0.232 220 R C 2.736 179.057 176.300 0.035 0.000 1.131 220 R CA 1.593 57.712 56.100 0.031 0.000 0.955 220 R CB -0.834 29.495 30.300 0.048 0.000 0.851 220 R HN 0.448 nan 8.270 nan 0.000 0.432 221 V N -1.640 118.310 119.914 0.060 0.000 2.594 221 V HA -0.120 3.993 4.120 -0.011 0.000 0.253 221 V C 2.092 178.217 176.094 0.051 0.000 1.069 221 V CA 1.363 63.698 62.300 0.058 0.000 1.082 221 V CB -0.555 31.329 31.823 0.101 0.000 0.680 221 V HN 0.016 nan 8.190 nan 0.000 0.469 222 V N 0.796 120.740 119.914 0.050 0.000 2.453 222 V HA -0.155 3.958 4.120 -0.011 0.000 0.247 222 V C 2.721 178.829 176.094 0.023 0.000 1.048 222 V CA 2.283 64.607 62.300 0.040 0.000 1.049 222 V CB -0.563 31.278 31.823 0.030 0.000 0.672 222 V HN 0.602 nan 8.190 nan 0.000 0.457 223 E N 0.035 120.243 120.200 0.014 0.000 2.072 223 E HA -0.226 4.118 4.350 -0.011 0.000 0.190 223 E C 2.192 178.794 176.600 0.003 0.000 0.982 223 E CA 1.001 57.404 56.400 0.006 0.000 0.803 223 E CB -0.140 29.561 29.700 0.001 0.000 0.755 223 E HN 0.440 nan 8.360 nan 0.000 0.453 224 K N 0.653 121.053 120.400 -0.000 0.000 2.280 224 K HA -0.086 4.227 4.320 -0.011 0.000 0.202 224 K C 1.702 178.298 176.600 -0.006 0.000 1.047 224 K CA 0.950 57.229 56.287 -0.014 0.000 0.942 224 K CB 0.032 32.510 32.500 -0.036 0.000 0.739 224 K HN 0.065 nan 8.250 nan 0.000 0.457 225 A N 0.693 123.519 122.820 0.009 0.000 2.251 225 A HA 0.027 4.340 4.320 -0.011 0.000 0.209 225 A C -0.023 177.571 177.584 0.016 0.000 1.187 225 A CA 0.195 52.243 52.037 0.019 0.000 0.823 225 A CB -0.047 18.974 19.000 0.036 0.000 0.846 225 A HN 0.515 nan 8.150 nan 0.000 0.486 226 N N -0.999 117.708 118.700 0.010 0.000 2.783 226 N HA -0.127 4.606 4.740 -0.011 0.000 0.247 226 N C -0.538 174.979 175.510 0.012 0.000 1.089 226 N CA 1.185 54.240 53.050 0.008 0.000 0.690 226 N CB -1.529 36.963 38.487 0.008 0.000 0.991 226 N HN 0.542 nan 8.380 nan 0.000 0.552 227 L N -1.015 120.216 121.223 0.013 0.000 2.183 227 L HA 0.712 5.045 4.340 -0.011 0.000 0.253 227 L C 0.853 177.728 176.870 0.008 0.000 1.048 227 L CA -0.719 54.130 54.840 0.015 0.000 0.890 227 L CB 1.947 44.021 42.059 0.024 0.000 1.476 227 L HN 0.200 nan 8.230 nan 0.000 0.455 228 T N -4.529 110.028 114.554 0.006 0.000 2.883 228 T HA 0.271 4.614 4.350 -0.011 0.000 0.296 228 T C 0.503 175.199 174.700 -0.007 0.000 1.117 228 T CA -0.492 61.606 62.100 -0.004 0.000 1.006 228 T CB 1.569 70.433 68.868 -0.006 0.000 1.191 228 T HN 0.369 nan 8.240 nan 0.000 0.508 229 S N 0.591 116.277 115.700 -0.022 0.000 2.392 229 S HA -0.157 4.307 4.470 -0.011 0.000 0.232 229 S C 1.470 176.058 174.600 -0.020 0.000 1.041 229 S CA 1.664 59.843 58.200 -0.035 0.000 1.026 229 S CB -0.600 62.564 63.200 -0.060 0.000 0.845 229 S HN 0.778 nan 8.310 nan 0.000 0.465 230 D N 1.150 121.542 120.400 -0.014 0.000 2.310 230 D HA -0.057 4.577 4.640 -0.011 0.000 0.212 230 D C 1.033 177.335 176.300 0.003 0.000 0.965 230 D CA 0.768 54.764 54.000 -0.007 0.000 0.879 230 D CB -0.235 40.560 40.800 -0.007 0.000 0.921 230 D HN 0.481 nan 8.370 nan 0.000 0.510 231 D N 0.038 120.443 120.400 0.009 0.000 2.350 231 D HA -0.003 4.630 4.640 -0.011 0.000 0.213 231 D C 0.639 176.956 176.300 0.029 0.000 1.031 231 D CA -0.004 54.008 54.000 0.019 0.000 0.861 231 D CB 1.120 41.933 40.800 0.021 0.000 0.926 231 D HN 0.157 nan 8.370 nan 0.000 0.520 232 I N 2.170 122.758 120.570 0.029 0.000 2.352 232 I HA 0.035 4.198 4.170 -0.011 0.000 0.290 232 I C 1.217 177.360 176.117 0.042 0.000 1.036 232 I CA -0.197 61.132 61.300 0.048 0.000 1.336 232 I CB 1.106 39.142 38.000 0.061 0.000 1.407 232 I HN -0.202 nan 8.210 nan 0.000 0.497 233 D N 5.640 126.065 120.400 0.042 0.000 2.240 233 D HA 0.146 4.779 4.640 -0.011 0.000 0.206 233 D C 0.428 176.742 176.300 0.024 0.000 0.963 233 D CA 1.042 55.057 54.000 0.025 0.000 0.863 233 D CB 1.062 41.870 40.800 0.014 0.000 0.973 233 D HN 0.316 nan 8.370 nan 0.000 0.501 234 L N 0.325 121.574 121.223 0.043 0.000 2.493 234 L HA 0.338 4.671 4.340 -0.011 0.000 0.265 234 L C -1.382 175.567 176.870 0.131 0.000 0.954 234 L CA -0.818 54.051 54.840 0.047 0.000 0.844 234 L CB 2.996 45.032 42.059 -0.038 0.000 1.302 234 L HN -0.157 nan 8.230 nan 0.000 0.405 235 F N 5.157 125.100 119.950 -0.012 0.000 2.388 235 F HA 0.584 5.105 4.527 -0.009 0.000 0.358 235 F C -0.453 175.353 175.800 0.009 0.000 1.122 235 F CA -0.511 57.493 58.000 0.007 0.000 1.056 235 F CB 0.842 39.846 39.000 0.006 0.000 1.155 235 F HN 0.253 nan 8.300 nan 0.000 0.461 236 I N 9.175 129.476 120.570 -0.448 0.000 2.555 236 I HA 0.286 4.449 4.170 -0.011 0.000 0.275 236 I C -2.418 173.424 176.117 -0.458 0.000 1.082 236 I CA -1.887 59.190 61.300 -0.372 0.000 1.167 236 I CB 0.925 38.831 38.000 -0.158 0.000 1.312 236 I HN 0.362 nan 8.210 nan 0.000 0.493 237 P HA 0.094 nan 4.420 nan 0.000 0.282 237 P C -0.454 176.802 177.300 -0.073 0.000 1.259 237 P CA -0.271 62.620 63.100 -0.349 0.000 0.826 237 P CB 0.829 32.301 31.700 -0.379 0.000 1.064 238 H N 2.152 121.178 119.070 -0.074 0.000 3.094 238 H HA -0.031 4.518 4.556 -0.012 0.000 0.320 238 H C -0.085 175.221 175.328 -0.037 0.000 1.000 238 H CA 0.041 56.043 56.048 -0.078 0.000 1.413 238 H CB 0.536 30.179 29.762 -0.199 0.000 1.405 238 H HN 0.265 nan 8.280 nan 0.000 0.586 239 Q N 4.797 124.486 119.800 -0.185 0.000 2.835 239 Q HA 0.170 4.503 4.340 -0.011 0.000 0.235 239 Q C 0.363 176.139 176.000 -0.373 0.000 1.313 239 Q CA 0.142 55.824 55.803 -0.202 0.000 1.053 239 Q CB 1.128 29.845 28.738 -0.035 0.000 1.443 239 Q HN 0.698 nan 8.270 nan 0.000 0.576 240 A N 2.320 124.850 122.820 -0.484 0.000 1.973 240 A HA 0.119 4.432 4.320 -0.011 0.000 0.210 240 A C 0.673 178.193 177.584 -0.106 0.000 1.200 240 A CA 0.512 52.352 52.037 -0.329 0.000 0.707 240 A CB 0.438 19.315 19.000 -0.205 0.000 0.862 240 A HN 0.587 nan 8.150 nan 0.000 0.461 241 N N -1.981 116.664 118.700 -0.091 0.000 2.635 241 N HA 0.250 4.983 4.740 -0.011 0.000 0.260 241 N C -0.014 175.455 175.510 -0.069 0.000 1.078 241 N CA -0.487 52.521 53.050 -0.070 0.000 1.012 241 N CB 0.885 39.340 38.487 -0.053 0.000 1.677 241 N HN 0.034 nan 8.380 nan 0.000 0.514 242 I N 2.616 123.153 120.570 -0.054 0.000 2.614 242 I HA -0.098 4.065 4.170 -0.011 0.000 0.258 242 I C 1.791 177.897 176.117 -0.020 0.000 1.189 242 I CA 0.993 62.270 61.300 -0.038 0.000 1.462 242 I CB 0.079 38.056 38.000 -0.037 0.000 1.092 242 I HN 0.593 nan 8.210 nan 0.000 0.442 243 R N 0.278 120.779 120.500 0.002 0.000 2.093 243 R HA -0.034 4.300 4.340 -0.011 0.000 0.224 243 R C 2.225 178.517 176.300 -0.013 0.000 1.101 243 R CA 1.210 57.352 56.100 0.070 0.000 0.979 243 R CB -0.200 30.224 30.300 0.207 0.000 0.877 243 R HN 0.375 nan 8.270 nan 0.000 0.441 244 I N 0.925 121.352 120.570 -0.238 0.000 2.179 244 I HA -0.300 3.863 4.170 -0.011 0.000 0.242 244 I C 2.403 178.416 176.117 -0.174 0.000 1.088 244 I CA 1.506 62.519 61.300 -0.478 0.000 1.357 244 I CB -0.195 37.458 38.000 -0.579 0.000 1.051 244 I HN 0.147 nan 8.210 nan 0.000 0.409 245 M N -0.063 119.493 119.600 -0.072 0.000 2.106 245 M HA -0.230 4.243 4.480 -0.011 0.000 0.259 245 M C 2.213 178.549 176.300 0.061 0.000 1.068 245 M CA 1.695 57.010 55.300 0.026 0.000 1.100 245 M CB -0.490 32.120 32.600 0.016 0.000 1.351 245 M HN 0.141 nan 8.290 nan 0.000 0.404 246 E N 0.129 120.344 120.200 0.025 0.000 2.077 246 E HA -0.118 4.226 4.350 -0.011 0.000 0.193 246 E C 2.227 178.838 176.600 0.019 0.000 0.989 246 E CA 1.364 57.782 56.400 0.030 0.000 0.800 246 E CB -0.313 29.400 29.700 0.021 0.000 0.746 246 E HN 0.431 nan 8.360 nan 0.000 0.452 247 S N 0.874 116.579 115.700 0.008 0.000 2.356 247 S HA -0.128 4.335 4.470 -0.011 0.000 0.223 247 S C 2.097 176.684 174.600 -0.021 0.000 1.032 247 S CA 1.103 59.304 58.200 0.001 0.000 1.005 247 S CB -0.191 63.018 63.200 0.015 0.000 0.867 247 S HN 0.405 nan 8.310 nan 0.000 0.449 248 A N 1.931 124.741 122.820 -0.015 0.000 1.933 248 A HA -0.123 4.190 4.320 -0.011 0.000 0.218 248 A C 2.117 179.681 177.584 -0.034 0.000 1.175 248 A CA 1.244 53.283 52.037 0.004 0.000 0.628 248 A CB -0.506 18.556 19.000 0.103 0.000 0.814 248 A HN 0.306 nan 8.150 nan 0.000 0.444 249 R N 0.118 120.623 120.500 0.009 0.000 2.070 249 R HA -0.147 4.186 4.340 -0.011 0.000 0.233 249 R C 1.970 178.184 176.300 -0.144 0.000 1.137 249 R CA 1.946 57.988 56.100 -0.097 0.000 0.945 249 R CB -0.455 29.865 30.300 0.033 0.000 0.845 249 R HN 0.744 nan 8.270 nan 0.000 0.430 250 E N 0.117 120.272 120.200 -0.075 0.000 2.023 250 E HA -0.208 4.135 4.350 -0.011 0.000 0.196 250 E C 2.114 178.659 176.600 -0.091 0.000 1.003 250 E CA 1.294 57.652 56.400 -0.070 0.000 0.809 250 E CB -0.255 29.421 29.700 -0.040 0.000 0.755 250 E HN 0.310 nan 8.360 nan 0.000 0.449 251 R N 0.440 120.889 120.500 -0.085 0.000 2.332 251 R HA -0.121 4.213 4.340 -0.011 0.000 0.239 251 R C 2.237 178.462 176.300 -0.124 0.000 1.160 251 R CA 0.605 56.651 56.100 -0.089 0.000 1.020 251 R CB -0.161 30.091 30.300 -0.080 0.000 0.859 251 R HN 0.259 nan 8.270 nan 0.000 0.478 252 L N -1.691 119.421 121.223 -0.186 0.000 2.316 252 L HA 0.103 4.436 4.340 -0.011 0.000 0.207 252 L C 1.289 178.044 176.870 -0.192 0.000 1.070 252 L CA 1.281 55.973 54.840 -0.247 0.000 0.820 252 L CB 0.196 41.952 42.059 -0.505 0.000 0.992 252 L HN 0.481 nan 8.230 nan 0.000 0.466 253 G N 0.192 108.890 108.800 -0.169 0.000 2.218 253 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.216 253 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.216 253 G C 0.344 175.175 174.900 -0.114 0.000 0.994 253 G CA -0.066 44.964 45.100 -0.118 0.000 0.637 253 G HN 0.228 nan 8.290 nan 0.000 0.505 254 I N 2.650 123.121 120.570 -0.165 0.000 2.638 254 I HA 0.358 4.521 4.170 -0.011 0.000 0.286 254 I C 1.464 177.536 176.117 -0.075 0.000 1.088 254 I CA 0.277 61.504 61.300 -0.123 0.000 1.397 254 I CB 1.280 39.177 38.000 -0.172 0.000 1.414 254 I HN 0.422 nan 8.210 nan 0.000 0.566 255 S N 5.303 120.981 115.700 -0.037 0.000 2.592 255 S HA 0.154 4.617 4.470 -0.011 0.000 0.271 255 S C 0.935 175.536 174.600 0.002 0.000 1.326 255 S CA -0.783 57.406 58.200 -0.019 0.000 1.024 255 S CB 1.253 64.445 63.200 -0.013 0.000 0.921 255 S HN 0.734 nan 8.310 nan 0.000 0.527 256 K N 1.228 121.632 120.400 0.006 0.000 2.209 256 K HA -0.169 4.144 4.320 -0.011 0.000 0.204 256 K C 0.946 177.559 176.600 0.021 0.000 1.048 256 K CA 1.584 57.884 56.287 0.021 0.000 0.940 256 K CB -0.671 31.837 32.500 0.013 0.000 0.729 256 K HN 0.835 nan 8.250 nan 0.000 0.451 257 D N 1.555 121.961 120.400 0.010 0.000 2.378 257 D HA -0.130 4.503 4.640 -0.011 0.000 0.222 257 D C 0.944 177.251 176.300 0.012 0.000 0.980 257 D CA 0.646 54.650 54.000 0.006 0.000 0.907 257 D CB 0.042 40.842 40.800 -0.000 0.000 0.899 257 D HN 0.352 nan 8.370 nan 0.000 0.527 258 K N -0.304 120.113 120.400 0.028 0.000 2.358 258 K HA 0.214 4.527 4.320 -0.011 0.000 0.200 258 K C 0.517 177.175 176.600 0.096 0.000 1.030 258 K CA -0.286 56.028 56.287 0.046 0.000 1.097 258 K CB 0.882 33.408 32.500 0.043 0.000 0.862 258 K HN 0.157 nan 8.250 nan 0.000 0.534 259 M N 1.477 121.138 119.600 0.103 0.000 2.205 259 M HA 0.178 4.651 4.480 -0.011 0.000 0.344 259 M C -0.443 175.885 176.300 0.046 0.000 1.085 259 M CA -0.272 55.118 55.300 0.149 0.000 1.001 259 M CB 1.734 34.467 32.600 0.222 0.000 1.626 259 M HN -0.155 nan 8.290 nan 0.000 0.442 260 S N 3.789 119.487 115.700 -0.005 0.000 2.549 260 S HA 0.478 4.942 4.470 -0.011 0.000 0.279 260 S C -0.892 173.691 174.600 -0.029 0.000 1.321 260 S CA -0.523 57.656 58.200 -0.035 0.000 1.054 260 S CB 0.338 63.497 63.200 -0.068 0.000 0.899 260 S HN 0.602 nan 8.310 nan 0.000 0.497 261 V N 4.896 124.796 119.914 -0.023 0.000 2.482 261 V HA 0.494 4.607 4.120 -0.011 0.000 0.295 261 V C 0.413 176.492 176.094 -0.025 0.000 1.026 261 V CA -0.264 62.023 62.300 -0.023 0.000 0.856 261 V CB 1.471 33.281 31.823 -0.021 0.000 1.001 261 V HN 1.029 nan 8.190 nan 0.000 0.424 262 S N 2.249 117.943 115.700 -0.010 0.000 2.817 262 S HA 0.041 4.504 4.470 -0.011 0.000 0.262 262 S C 1.164 175.758 174.600 -0.011 0.000 1.051 262 S CA 0.609 58.802 58.200 -0.012 0.000 1.185 262 S CB 0.851 64.107 63.200 0.094 0.000 1.152 262 S HN 0.467 nan 8.310 nan 0.000 0.653 263 V N 4.317 124.229 119.914 -0.003 0.000 2.720 263 V HA -0.198 3.915 4.120 -0.011 0.000 0.256 263 V C 2.379 178.453 176.094 -0.034 0.000 1.082 263 V CA 2.387 64.688 62.300 0.002 0.000 1.101 263 V CB -0.937 30.867 31.823 -0.030 0.000 0.693 263 V HN 0.815 nan 8.190 nan 0.000 0.479 264 N N 2.005 120.664 118.700 -0.068 0.000 2.289 264 N HA -0.235 4.498 4.740 -0.011 0.000 0.184 264 N C 1.626 177.066 175.510 -0.117 0.000 1.016 264 N CA 1.964 54.964 53.050 -0.084 0.000 0.872 264 N CB -0.391 38.046 38.487 -0.083 0.000 0.973 264 N HN 0.780 nan 8.380 nan 0.000 0.433 265 K N -1.913 118.360 120.400 -0.211 0.000 2.348 265 K HA 0.137 4.450 4.320 -0.011 0.000 0.194 265 K C 0.533 176.966 176.600 -0.277 0.000 1.052 265 K CA 0.127 56.224 56.287 -0.317 0.000 1.004 265 K CB 0.047 32.227 32.500 -0.533 0.000 0.873 265 K HN 0.021 nan 8.250 nan 0.000 0.523 266 Y N 1.026 121.361 120.300 0.059 0.000 2.430 266 Y HA 0.331 4.876 4.550 -0.008 0.000 0.254 266 Y C 1.212 177.165 175.900 0.088 0.000 1.088 266 Y CA -0.272 57.875 58.100 0.079 0.000 1.267 266 Y CB 0.764 39.226 38.460 0.004 0.000 1.204 266 Y HN 0.289 nan 8.280 nan 0.000 0.515 267 G N 1.370 110.271 108.800 0.167 0.000 2.645 267 G HA2 -0.322 3.631 3.960 -0.011 0.000 0.246 267 G HA3 -0.322 3.631 3.960 -0.011 0.000 0.246 267 G C -0.381 174.603 174.900 0.139 0.000 1.322 267 G CA -0.217 44.952 45.100 0.114 0.000 0.898 267 G HN 0.304 nan 8.290 nan 0.000 0.573 268 N N 1.109 119.892 118.700 0.139 0.000 2.408 268 N HA 0.431 5.164 4.740 -0.011 0.000 0.257 268 N C 1.148 176.853 175.510 0.325 0.000 1.064 268 N CA 0.632 53.804 53.050 0.204 0.000 0.952 268 N CB 0.744 39.368 38.487 0.229 0.000 1.093 268 N HN 1.023 nan 8.380 nan 0.000 0.490 269 T N 0.256 114.954 114.554 0.240 0.000 3.248 269 T HA 0.179 4.522 4.350 -0.011 0.000 0.271 269 T C 0.920 175.684 174.700 0.108 0.000 1.005 269 T CA 0.003 62.201 62.100 0.163 0.000 0.902 269 T CB -0.210 68.685 68.868 0.046 0.000 1.102 269 T HN 0.452 nan 8.240 nan 0.000 0.548 270 S N 1.878 117.688 115.700 0.183 0.000 4.110 270 S HA -0.400 4.064 4.470 -0.011 0.000 0.573 270 S C 1.974 176.519 174.600 -0.093 0.000 1.936 270 S CA 2.001 60.215 58.200 0.023 0.000 4.227 270 S CB -1.654 61.519 63.200 -0.044 0.000 0.327 270 S HN 1.548 nan 8.310 nan 0.000 0.532 271 A N 0.893 123.650 122.820 -0.105 0.000 2.070 271 A HA 0.343 4.656 4.320 -0.011 0.000 0.220 271 A C 2.328 179.822 177.584 -0.149 0.000 1.159 271 A CA 2.308 54.286 52.037 -0.097 0.000 0.656 271 A CB -1.074 17.894 19.000 -0.053 0.000 0.800 271 A HN 1.638 nan 8.150 nan 0.000 0.453 272 A N -0.064 122.670 122.820 -0.144 0.000 2.218 272 A HA 0.200 4.513 4.320 -0.011 0.000 0.209 272 A C 2.223 179.706 177.584 -0.168 0.000 1.168 272 A CA 1.230 53.135 52.037 -0.220 0.000 0.804 272 A CB -0.616 18.273 19.000 -0.186 0.000 0.834 272 A HN 0.844 nan 8.150 nan 0.000 0.482 273 S N 0.501 116.173 115.700 -0.047 0.000 2.368 273 S HA -0.143 4.320 4.470 -0.011 0.000 0.225 273 S C 1.825 176.441 174.600 0.027 0.000 1.030 273 S CA 1.450 59.671 58.200 0.035 0.000 0.999 273 S CB -0.648 62.681 63.200 0.215 0.000 0.844 273 S HN 0.481 nan 8.310 nan 0.000 0.459 274 I N 2.345 122.934 120.570 0.032 0.000 2.252 274 I HA -0.021 4.142 4.170 -0.011 0.000 0.245 274 I C -0.782 175.373 176.117 0.064 0.000 1.102 274 I CA 0.754 62.093 61.300 0.065 0.000 1.385 274 I CB -1.186 36.904 38.000 0.149 0.000 1.064 274 I HN 0.284 nan 8.210 nan 0.000 0.414 275 P HA -0.136 nan 4.420 nan 0.000 0.216 275 P C 1.978 179.390 177.300 0.187 0.000 1.153 275 P CA 1.380 64.567 63.100 0.145 0.000 0.848 275 P CB 0.033 31.576 31.700 -0.261 0.000 0.787 276 L N -1.222 119.989 121.223 -0.020 0.000 2.083 276 L HA -0.177 4.156 4.340 -0.011 0.000 0.209 276 L C 2.568 179.497 176.870 0.097 0.000 1.083 276 L CA 1.506 56.310 54.840 -0.060 0.000 0.752 276 L CB -0.998 40.823 42.059 -0.396 0.000 0.899 276 L HN 0.030 nan 8.230 nan 0.000 0.433 277 S N -0.070 115.678 115.700 0.079 0.000 2.355 277 S HA -0.125 4.339 4.470 -0.011 0.000 0.222 277 S C 1.957 176.548 174.600 -0.015 0.000 1.031 277 S CA 1.090 59.322 58.200 0.054 0.000 0.993 277 S CB -0.180 63.029 63.200 0.015 0.000 0.859 277 S HN 0.254 nan 8.310 nan 0.000 0.453 278 I N 1.326 121.864 120.570 -0.053 0.000 2.194 278 I HA -0.243 3.920 4.170 -0.011 0.000 0.246 278 I C 2.296 178.236 176.117 -0.294 0.000 1.093 278 I CA 1.769 62.908 61.300 -0.268 0.000 1.355 278 I CB -0.469 37.289 38.000 -0.403 0.000 1.046 278 I HN 0.337 nan 8.210 nan 0.000 0.413 279 D N 0.451 120.851 120.400 0.000 0.000 2.123 279 D HA -0.287 4.346 4.640 -0.011 0.000 0.196 279 D C 2.190 178.525 176.300 0.058 0.000 0.992 279 D CA 1.547 55.651 54.000 0.173 0.000 0.833 279 D CB -0.062 40.957 40.800 0.365 0.000 0.954 279 D HN 0.346 nan 8.370 nan 0.000 0.455 280 Q N -0.259 119.572 119.800 0.051 0.000 2.050 280 Q HA -0.191 4.142 4.340 -0.011 0.000 0.202 280 Q C 1.777 177.754 176.000 -0.039 0.000 0.980 280 Q CA 1.312 57.131 55.803 0.026 0.000 0.840 280 Q CB 0.010 28.771 28.738 0.038 0.000 0.898 280 Q HN 0.221 nan 8.270 nan 0.000 0.424 281 E N 0.692 120.835 120.200 -0.095 0.000 2.110 281 E HA -0.160 4.183 4.350 -0.011 0.000 0.193 281 E C 2.152 178.654 176.600 -0.165 0.000 0.988 281 E CA 0.824 57.140 56.400 -0.141 0.000 0.804 281 E CB -0.258 29.322 29.700 -0.200 0.000 0.745 281 E HN 0.457 nan 8.360 nan 0.000 0.458 282 L N 0.526 121.632 121.223 -0.195 0.000 2.027 282 L HA -0.155 4.178 4.340 -0.011 0.000 0.206 282 L C 2.390 179.228 176.870 -0.053 0.000 1.074 282 L CA 1.293 56.038 54.840 -0.157 0.000 0.745 282 L CB -0.289 41.682 42.059 -0.147 0.000 0.898 282 L HN 0.050 nan 8.230 nan 0.000 0.433 283 K N -0.249 120.140 120.400 -0.018 0.000 2.148 283 K HA -0.070 4.243 4.320 -0.011 0.000 0.204 283 K C 1.291 177.889 176.600 -0.004 0.000 1.050 283 K CA 0.828 57.121 56.287 0.010 0.000 0.942 283 K CB -0.084 32.436 32.500 0.034 0.000 0.724 283 K HN 0.230 nan 8.250 nan 0.000 0.446 284 N N 0.084 118.771 118.700 -0.022 0.000 2.383 284 N HA 0.021 4.754 4.740 -0.011 0.000 0.192 284 N C 0.548 176.040 175.510 -0.029 0.000 1.141 284 N CA 0.746 53.782 53.050 -0.023 0.000 0.851 284 N CB 0.964 39.433 38.487 -0.029 0.000 0.976 284 N HN 0.345 nan 8.380 nan 0.000 0.465 285 G N 1.078 109.857 108.800 -0.034 0.000 2.160 285 G HA2 -0.296 3.657 3.960 -0.011 0.000 0.251 285 G HA3 -0.296 3.657 3.960 -0.011 0.000 0.251 285 G C 1.059 175.928 174.900 -0.051 0.000 1.008 285 G CA 0.297 45.377 45.100 -0.034 0.000 0.724 285 G HN 0.246 nan 8.290 nan 0.000 0.514 286 K N -1.188 119.166 120.400 -0.077 0.000 2.379 286 K HA 0.303 4.616 4.320 -0.011 0.000 0.194 286 K C 0.691 177.212 176.600 -0.130 0.000 1.031 286 K CA 0.168 56.403 56.287 -0.087 0.000 1.037 286 K CB 0.505 32.956 32.500 -0.083 0.000 0.824 286 K HN 0.565 nan 8.250 nan 0.000 0.516 287 L N 1.126 122.234 121.223 -0.191 0.000 2.376 287 L HA 0.397 4.730 4.340 -0.011 0.000 0.275 287 L C -1.192 175.534 176.870 -0.239 0.000 0.987 287 L CA -0.289 54.368 54.840 -0.305 0.000 0.828 287 L CB 1.309 43.027 42.059 -0.567 0.000 1.249 287 L HN -0.231 nan 8.230 nan 0.000 0.409 288 K N 2.456 122.784 120.400 -0.121 0.000 2.395 288 K HA 0.454 4.767 4.320 -0.011 0.000 0.245 288 K C -1.168 175.557 176.600 0.209 0.000 1.017 288 K CA -1.001 55.310 56.287 0.041 0.000 0.852 288 K CB 1.264 33.786 32.500 0.036 0.000 1.311 288 K HN 0.514 nan 8.250 nan 0.000 0.452 289 D N 1.786 122.342 120.400 0.261 0.000 2.525 289 D HA 0.003 4.636 4.640 -0.011 0.000 0.235 289 D C 0.124 176.529 176.300 0.175 0.000 1.137 289 D CA 1.226 55.382 54.000 0.259 0.000 0.868 289 D CB 0.231 41.117 40.800 0.142 0.000 1.180 289 D HN 0.451 nan 8.370 nan 0.000 0.465 290 D N 0.012 120.515 120.400 0.171 0.000 2.946 290 D HA -0.163 4.470 4.640 -0.011 0.000 0.202 290 D C -0.462 175.911 176.300 0.121 0.000 1.068 290 D CA 0.807 54.879 54.000 0.120 0.000 1.011 290 D CB -0.612 40.234 40.800 0.076 0.000 1.105 290 D HN 0.433 nan 8.370 nan 0.000 0.425 291 D N 0.476 120.966 120.400 0.149 0.000 2.372 291 D HA 0.240 4.873 4.640 -0.011 0.000 0.243 291 D C 0.267 176.641 176.300 0.124 0.000 1.121 291 D CA 0.671 54.729 54.000 0.097 0.000 0.898 291 D CB 0.765 41.587 40.800 0.036 0.000 1.202 291 D HN -0.143 nan 8.370 nan 0.000 0.428 292 T N 2.255 116.860 114.554 0.086 0.000 2.758 292 T HA 0.550 4.893 4.350 -0.011 0.000 0.285 292 T C 0.269 175.021 174.700 0.087 0.000 0.981 292 T CA -0.615 61.543 62.100 0.096 0.000 0.965 292 T CB 0.302 69.216 68.868 0.077 0.000 0.927 292 T HN 0.257 nan 8.240 nan 0.000 0.448 293 I N -0.121 120.514 120.570 0.108 0.000 2.892 293 I HA 0.891 5.054 4.170 -0.011 0.000 0.306 293 I C -1.233 174.959 176.117 0.125 0.000 1.078 293 I CA -1.382 59.975 61.300 0.094 0.000 1.032 293 I CB 2.121 40.145 38.000 0.040 0.000 1.229 293 I HN 0.196 nan 8.210 nan 0.000 0.435 294 V N 4.857 124.859 119.914 0.146 0.000 2.444 294 V HA 0.454 4.567 4.120 -0.011 0.000 0.294 294 V C -0.076 176.087 176.094 0.115 0.000 1.022 294 V CA -0.442 61.967 62.300 0.182 0.000 0.850 294 V CB 1.588 33.592 31.823 0.302 0.000 0.992 294 V HN 0.514 nan 8.190 nan 0.000 0.426 295 L N 5.393 126.679 121.223 0.105 0.000 2.309 295 L HA 0.820 5.153 4.340 -0.011 0.000 0.282 295 L C -0.517 176.409 176.870 0.093 0.000 1.036 295 L CA -0.762 54.114 54.840 0.059 0.000 0.806 295 L CB 1.866 43.993 42.059 0.113 0.000 1.220 295 L HN 0.444 nan 8.230 nan 0.000 0.429 296 V N 1.807 121.747 119.914 0.044 0.000 2.891 296 V HA 0.930 5.043 4.120 -0.011 0.000 0.304 296 V C -0.602 175.581 176.094 0.148 0.000 1.171 296 V CA 0.028 62.410 62.300 0.137 0.000 0.943 296 V CB 2.196 34.136 31.823 0.196 0.000 1.037 296 V HN 0.863 nan 8.190 nan 0.000 0.427 297 G N 4.265 113.199 108.800 0.222 0.000 2.692 297 G HA2 0.820 4.773 3.960 -0.011 0.000 0.291 297 G HA3 0.820 4.773 3.960 -0.011 0.000 0.291 297 G C -1.597 173.494 174.900 0.319 0.000 1.423 297 G CA -0.358 44.859 45.100 0.194 0.000 0.843 297 G HN 1.379 nan 8.290 nan 0.000 0.486 298 F N -1.125 118.981 119.950 0.261 0.000 2.650 298 F HA 0.972 5.494 4.527 -0.008 0.000 0.320 298 F C 0.151 176.123 175.800 0.286 0.000 1.091 298 F CA -0.936 57.297 58.000 0.390 0.000 0.962 298 F CB 1.844 41.079 39.000 0.392 0.000 1.363 298 F HN 1.088 nan 8.300 nan 0.000 0.482 299 G N -0.742 108.344 108.800 0.477 0.000 2.506 299 G HA2 0.498 4.451 3.960 -0.011 0.000 0.292 299 G HA3 0.498 4.451 3.960 -0.011 0.000 0.292 299 G C -0.825 174.232 174.900 0.261 0.000 1.425 299 G CA -0.352 44.855 45.100 0.179 0.000 0.788 299 G HN 1.114 nan 8.290 nan 0.000 0.490 300 G N -1.577 107.312 108.800 0.148 0.000 2.562 300 G HA2 0.527 4.480 3.960 -0.011 0.000 0.233 300 G HA3 0.527 4.480 3.960 -0.011 0.000 0.233 300 G C 1.065 176.003 174.900 0.064 0.000 1.266 300 G CA 1.313 46.484 45.100 0.117 0.000 0.852 300 G HN 2.098 nan 8.290 nan 0.000 0.581 301 G N 0.505 109.332 108.800 0.045 0.000 4.241 301 G HA2 -0.136 3.817 3.960 -0.011 0.000 0.193 301 G HA3 -0.136 3.817 3.960 -0.011 0.000 0.193 301 G C 0.346 175.243 174.900 -0.004 0.000 1.789 301 G CA -0.218 44.891 45.100 0.014 0.000 1.025 301 G HN 0.727 nan 8.290 nan 0.000 0.346 302 L N 2.359 123.563 121.223 -0.032 0.000 2.453 302 L HA 0.619 4.952 4.340 -0.011 0.000 0.261 302 L C 0.973 177.926 176.870 0.137 0.000 1.179 302 L CA 0.384 55.200 54.840 -0.040 0.000 0.813 302 L CB 1.388 43.157 42.059 -0.485 0.000 1.110 302 L HN 0.642 nan 8.230 nan 0.000 0.466 303 T N -2.084 112.640 114.554 0.283 0.000 2.883 303 T HA 0.716 5.059 4.350 -0.011 0.000 0.296 303 T C -1.262 173.847 174.700 0.682 0.000 1.117 303 T CA -0.784 61.504 62.100 0.314 0.000 1.006 303 T CB 1.888 70.773 68.868 0.029 0.000 1.191 303 T HN 0.731 nan 8.240 nan 0.000 0.508 304 W N -0.424 121.120 121.300 0.406 0.000 3.137 304 W HA 0.815 5.468 4.660 -0.012 0.000 0.324 304 W C -0.953 175.779 176.519 0.355 0.000 1.253 304 W CA -1.063 56.509 57.345 0.378 0.000 1.183 304 W CB 0.899 30.573 29.460 0.357 0.000 1.424 304 W HN 1.088 nan 8.180 nan 0.000 0.566 305 G N 0.453 109.556 108.800 0.505 0.000 2.698 305 G HA2 0.905 4.858 3.960 -0.011 0.000 0.293 305 G HA3 0.905 4.858 3.960 -0.011 0.000 0.293 305 G C -2.016 173.085 174.900 0.334 0.000 1.437 305 G CA -0.356 44.940 45.100 0.327 0.000 0.852 305 G HN 1.619 nan 8.290 nan 0.000 0.499 306 A N 0.732 123.715 122.820 0.271 0.000 2.594 306 A HA 0.920 5.233 4.320 -0.011 0.000 0.296 306 A C -0.609 177.102 177.584 0.211 0.000 1.061 306 A CA -0.173 52.007 52.037 0.239 0.000 0.689 306 A CB 1.582 20.737 19.000 0.258 0.000 1.280 306 A HN 2.078 nan 8.150 nan 0.000 0.406 307 M N -0.183 119.528 119.600 0.184 0.000 2.603 307 M HA 0.771 5.244 4.480 -0.011 0.000 0.275 307 M C -0.909 175.483 176.300 0.153 0.000 1.226 307 M CA -0.370 55.037 55.300 0.178 0.000 0.870 307 M CB 2.048 34.743 32.600 0.159 0.000 1.716 307 M HN 0.958 nan 8.290 nan 0.000 0.482 308 T N 0.399 115.037 114.554 0.140 0.000 2.807 308 T HA 0.825 5.168 4.350 -0.011 0.000 0.279 308 T C -0.637 174.137 174.700 0.123 0.000 0.993 308 T CA -0.556 61.620 62.100 0.126 0.000 0.970 308 T CB 1.260 70.190 68.868 0.104 0.000 0.950 308 T HN 0.683 nan 8.240 nan 0.000 0.441 309 I N 1.809 122.461 120.570 0.136 0.000 2.582 309 I HA 0.476 4.639 4.170 -0.011 0.000 0.292 309 I C -0.561 175.654 176.117 0.163 0.000 1.066 309 I CA -1.225 60.162 61.300 0.145 0.000 1.053 309 I CB 2.670 40.784 38.000 0.190 0.000 1.241 309 I HN 0.527 nan 8.210 nan 0.000 0.421 310 K N 6.269 126.747 120.400 0.130 0.000 2.281 310 K HA 0.180 4.493 4.320 -0.011 0.000 0.272 310 K C -0.782 175.909 176.600 0.152 0.000 1.048 310 K CA -0.362 56.004 56.287 0.131 0.000 0.898 310 K CB 0.723 33.269 32.500 0.077 0.000 1.128 310 K HN 0.498 nan 8.250 nan 0.000 0.460 311 W N 4.807 126.113 121.300 0.011 0.000 2.181 311 W HA 0.372 5.020 4.660 -0.021 0.000 0.335 311 W C 0.279 176.802 176.519 0.007 0.000 1.310 311 W CA 1.879 59.226 57.345 0.003 0.000 1.226 311 W CB 0.627 30.080 29.460 -0.012 0.000 1.155 311 W HN 0.868 nan 8.180 nan 0.000 0.565 312 G N 0.000 108.390 108.800 -0.684 0.000 5.446 312 G HA2 0.000 3.953 3.960 -0.011 0.000 0.244 312 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 312 G CA 0.000 44.864 45.100 -0.393 0.000 0.502 312 G HN 0.000 nan 8.290 nan 0.000 0.925