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 2r3b_1_B DATA FIRST_RESID -7 DATA SEQUENCE HENLYFQGXR YLSKDILEEV ITQRPSDSYK SNFGRVVLIG GNRQYGGAII DATA SEQUENCE XSTEACINSG AGLTTVITDV KNHGPLHARC PEAXVVGFEE TVLLTNVVEQ DATA SEQUENCE ADVILIGPGL GLDATAQQIL KXVLAQHQKQ QWLIIDGSAI TLFSQGNFSL DATA SEQUENCE TYPEKVVFTP HQXEWQRLSH LPIEQQTLAN NQRQQAKLGS TIVLKSHRTT DATA SEQUENCE IFHAGEPFQN TGGNPGXATG GTGDTLAGII AGFLAQFKPT IETIAGAVYL DATA SEQUENCE HSLIGDDLAK TDYVVLPTKI SQALPTYXKK YAQP 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 -7 H HA 0.000 nan 4.556 nan 0.000 0.296 -7 H C 0.000 175.307 175.328 -0.035 0.000 0.993 -7 H CA 0.000 56.030 56.048 -0.029 0.000 1.023 -7 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 -6 E N 1.347 121.524 120.200 -0.039 0.000 2.345 -6 E HA 0.211 4.561 4.350 -0.000 0.000 0.259 -6 E C -0.242 176.299 176.600 -0.099 0.000 1.117 -6 E CA -0.918 55.456 56.400 -0.042 0.000 0.913 -6 E CB 0.678 30.367 29.700 -0.018 0.000 1.057 -6 E HN 0.624 nan 8.360 nan 0.000 0.432 -5 N N -0.100 118.514 118.700 -0.142 0.000 2.416 -5 N HA 0.158 4.898 4.740 -0.000 0.000 0.246 -5 N C -0.416 174.806 175.510 -0.479 0.000 1.260 -5 N CA 0.048 52.874 53.050 -0.374 0.000 0.897 -5 N CB 0.252 38.370 38.487 -0.614 0.000 1.110 -5 N HN 0.348 nan 8.380 nan 0.000 0.439 -4 L N 1.508 122.381 121.223 -0.583 0.000 2.313 -4 L HA 0.661 5.001 4.340 -0.000 0.000 0.283 -4 L C -0.855 175.577 176.870 -0.730 0.000 1.013 -4 L CA -0.835 53.699 54.840 -0.510 0.000 0.816 -4 L CB -0.092 41.763 42.059 -0.339 0.000 1.236 -4 L HN 0.515 nan 8.230 nan 0.000 0.419 -3 Y N 2.059 122.183 120.300 -0.294 0.000 2.429 -3 Y HA 0.758 5.308 4.550 -0.000 0.000 0.342 -3 Y C -0.141 175.671 175.900 -0.147 0.000 1.004 -3 Y CA -1.165 56.762 58.100 -0.288 0.000 1.075 -3 Y CB 1.735 39.944 38.460 -0.418 0.000 1.214 -3 Y HN 0.619 nan 8.280 nan 0.000 0.455 -2 F N 1.573 121.747 119.950 0.374 0.000 2.443 -2 F HA 0.174 4.701 4.527 -0.000 0.000 0.353 -2 F C 0.778 176.724 175.800 0.243 0.000 1.101 -2 F CA -0.250 57.906 58.000 0.260 0.000 1.226 -2 F CB 0.567 39.701 39.000 0.223 0.000 1.140 -2 F HN 0.427 nan 8.300 nan 0.000 0.557 -1 Q N 1.713 121.696 119.800 0.305 0.000 2.394 -1 Q HA 0.440 4.780 4.340 -0.000 0.000 0.248 -1 Q C 0.578 176.689 176.000 0.184 0.000 0.992 -1 Q CA 0.567 56.487 55.803 0.196 0.000 0.888 -1 Q CB 0.891 29.704 28.738 0.125 0.000 1.257 -1 Q HN 0.971 nan 8.270 nan 0.000 0.462 3 Y N 3.228 123.544 120.300 0.026 0.000 2.336 3 Y HA 0.298 4.848 4.550 -0.000 0.000 0.335 3 Y C 0.820 176.728 175.900 0.014 0.000 1.046 3 Y CA -0.315 57.818 58.100 0.056 0.000 1.198 3 Y CB 0.813 39.324 38.460 0.084 0.000 1.182 3 Y HN 0.299 nan 8.280 nan 0.000 0.502 4 L N 4.055 125.338 121.223 0.101 0.000 2.397 4 L HA 0.440 4.780 4.340 -0.000 0.000 0.271 4 L C 0.415 177.155 176.870 -0.216 0.000 1.148 4 L CA -0.109 54.684 54.840 -0.079 0.000 0.825 4 L CB 0.793 42.808 42.059 -0.074 0.000 1.117 4 L HN 0.791 nan 8.230 nan 0.000 0.456 5 S N 0.785 116.172 115.700 -0.523 0.000 2.819 5 S HA 0.365 4.835 4.470 -0.000 0.000 0.299 5 S C 0.341 174.404 174.600 -0.894 0.000 1.192 5 S CA -0.996 56.852 58.200 -0.587 0.000 0.847 5 S CB 1.451 64.543 63.200 -0.178 0.000 1.224 5 S HN 0.527 nan 8.310 nan 0.000 0.537 6 K N 0.381 120.531 120.400 -0.417 0.000 2.281 6 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 6 K C 0.877 177.336 176.600 -0.235 0.000 1.046 6 K CA 1.514 57.635 56.287 -0.278 0.000 0.938 6 K CB -0.439 32.056 32.500 -0.008 0.000 0.737 6 K HN 0.462 nan 8.250 nan 0.000 0.458 7 D N 1.101 121.382 120.400 -0.197 0.000 2.149 7 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 7 D C 1.664 177.869 176.300 -0.159 0.000 1.001 7 D CA 0.920 54.841 54.000 -0.132 0.000 0.849 7 D CB -0.116 40.619 40.800 -0.108 0.000 0.939 7 D HN 0.098 nan 8.370 nan 0.000 0.449 8 I N 0.341 120.758 120.570 -0.254 0.000 2.361 8 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 8 I C 2.039 178.045 176.117 -0.184 0.000 1.133 8 I CA 0.892 62.058 61.300 -0.223 0.000 1.413 8 I CB -0.024 37.799 38.000 -0.296 0.000 1.073 8 I HN -0.001 nan 8.210 nan 0.000 0.424 9 L N -0.433 120.671 121.223 -0.199 0.000 2.072 9 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 9 L C 2.329 179.155 176.870 -0.074 0.000 1.079 9 L CA 1.229 55.987 54.840 -0.138 0.000 0.752 9 L CB -0.756 41.126 42.059 -0.295 0.000 0.906 9 L HN 0.225 nan 8.230 nan 0.000 0.436 10 E N 0.019 120.200 120.200 -0.031 0.000 2.153 10 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 10 E C 2.025 178.592 176.600 -0.056 0.000 0.988 10 E CA 1.112 57.516 56.400 0.008 0.000 0.811 10 E CB 0.031 29.753 29.700 0.037 0.000 0.746 10 E HN 0.458 nan 8.360 nan 0.000 0.466 11 E N 0.511 120.661 120.200 -0.083 0.000 2.046 11 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 11 E C 2.033 178.544 176.600 -0.147 0.000 0.982 11 E CA 1.069 57.416 56.400 -0.089 0.000 0.800 11 E CB 0.273 29.927 29.700 -0.076 0.000 0.756 11 E HN 0.046 nan 8.360 nan 0.000 0.449 12 V N 1.295 121.076 119.914 -0.221 0.000 2.446 12 V HA -0.048 4.072 4.120 -0.000 0.000 0.244 12 V C 1.359 176.974 176.094 -0.797 0.000 1.039 12 V CA 0.820 62.885 62.300 -0.392 0.000 1.045 12 V CB -0.070 31.564 31.823 -0.315 0.000 0.681 12 V HN 0.218 nan 8.190 nan 0.000 0.459 13 I N 2.318 122.478 120.570 -0.683 0.000 2.347 13 I HA 0.157 4.327 4.170 -0.000 0.000 0.294 13 I C 0.551 176.467 176.117 -0.335 0.000 1.090 13 I CA 0.073 60.896 61.300 -0.795 0.000 1.314 13 I CB 0.456 38.238 38.000 -0.364 0.000 1.423 13 I HN 0.298 nan 8.210 nan 0.000 0.503 14 T N 2.298 116.726 114.554 -0.209 0.000 2.928 14 T HA 0.335 4.685 4.350 -0.000 0.000 0.284 14 T C -0.105 174.627 174.700 0.054 0.000 1.008 14 T CA -0.952 61.139 62.100 -0.015 0.000 1.057 14 T CB 1.378 70.279 68.868 0.055 0.000 1.018 14 T HN 0.451 nan 8.240 nan 0.000 0.493 15 Q N 1.321 121.140 119.800 0.032 0.000 2.311 15 Q HA 0.144 4.484 4.340 -0.000 0.000 0.272 15 Q C 0.205 176.242 176.000 0.063 0.000 1.012 15 Q CA 0.022 55.843 55.803 0.031 0.000 0.891 15 Q CB 0.709 29.456 28.738 0.014 0.000 1.201 15 Q HN 0.460 nan 8.270 nan 0.000 0.391 16 R N 3.457 123.989 120.500 0.053 0.000 2.491 16 R HA 0.169 4.509 4.340 -0.000 0.000 0.283 16 R C -2.110 174.249 176.300 0.099 0.000 1.072 16 R CA -1.532 54.638 56.100 0.117 0.000 1.048 16 R CB -0.250 30.081 30.300 0.051 0.000 0.983 16 R HN 0.393 nan 8.270 nan 0.000 0.450 17 P HA -0.030 nan 4.420 nan 0.000 0.268 17 P C 0.420 177.734 177.300 0.024 0.000 1.205 17 P CA -0.003 63.127 63.100 0.050 0.000 0.771 17 P CB 0.880 32.598 31.700 0.030 0.000 0.858 18 S N 0.555 116.251 115.700 -0.008 0.000 2.469 18 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 18 S C 1.031 175.578 174.600 -0.089 0.000 0.998 18 S CA 1.069 59.247 58.200 -0.035 0.000 0.957 18 S CB -0.676 62.506 63.200 -0.031 0.000 0.764 18 S HN 0.612 nan 8.310 nan 0.000 0.514 19 D N 1.261 121.603 120.400 -0.098 0.000 2.370 19 D HA 0.163 4.803 4.640 -0.000 0.000 0.230 19 D C -0.328 175.804 176.300 -0.281 0.000 1.143 19 D CA -0.236 53.660 54.000 -0.173 0.000 0.834 19 D CB -0.275 40.468 40.800 -0.096 0.000 0.944 19 D HN 0.239 nan 8.370 nan 0.000 0.504 20 S N -0.065 115.491 115.700 -0.239 0.000 2.601 20 S HA 0.435 4.905 4.470 -0.000 0.000 0.271 20 S C -0.595 173.772 174.600 -0.388 0.000 1.305 20 S CA -0.375 57.686 58.200 -0.231 0.000 1.022 20 S CB 0.658 63.889 63.200 0.052 0.000 0.940 20 S HN 0.178 nan 8.310 nan 0.000 0.525 21 Y N 0.586 120.831 120.300 -0.093 0.000 2.662 21 Y HA 0.345 4.895 4.550 -0.000 0.000 0.335 21 Y C 1.502 177.371 175.900 -0.051 0.000 1.066 21 Y CA -1.342 56.743 58.100 -0.025 0.000 1.116 21 Y CB 0.988 39.423 38.460 -0.041 0.000 1.308 21 Y HN 0.623 nan 8.280 nan 0.000 0.502 22 K N -1.072 119.475 120.400 0.244 0.000 2.152 22 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 22 K C 1.624 178.264 176.600 0.066 0.000 1.048 22 K CA 2.015 58.429 56.287 0.211 0.000 0.933 22 K CB -0.329 32.269 32.500 0.164 0.000 0.721 22 K HN 0.588 nan 8.250 nan 0.000 0.447 23 S N 1.465 117.168 115.700 0.005 0.000 2.399 23 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 23 S C 1.471 175.978 174.600 -0.155 0.000 1.022 23 S CA 1.452 59.623 58.200 -0.049 0.000 0.983 23 S CB -0.724 62.453 63.200 -0.039 0.000 0.803 23 S HN 0.512 nan 8.310 nan 0.000 0.480 24 N N 0.656 119.152 118.700 -0.340 0.000 2.443 24 N HA 0.048 4.788 4.740 -0.000 0.000 0.184 24 N C 0.166 175.237 175.510 -0.731 0.000 1.037 24 N CA 1.127 53.818 53.050 -0.599 0.000 0.896 24 N CB -0.264 37.692 38.487 -0.885 0.000 0.959 24 N HN 0.467 nan 8.380 nan 0.000 0.442 25 F N 0.171 120.091 119.950 -0.050 0.000 2.639 25 F HA 0.392 4.919 4.527 -0.000 0.000 0.302 25 F C 1.301 177.043 175.800 -0.097 0.000 1.097 25 F CA -0.401 57.535 58.000 -0.107 0.000 1.294 25 F CB -0.064 38.867 39.000 -0.115 0.000 1.027 25 F HN -0.110 nan 8.300 nan 0.000 0.550 26 G N 1.328 110.138 108.800 0.016 0.000 2.705 26 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 26 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 26 G C -0.627 174.288 174.900 0.025 0.000 1.285 26 G CA -1.197 43.911 45.100 0.014 0.000 0.800 26 G HN 0.251 nan 8.290 nan 0.000 0.611 27 R N 0.064 120.578 120.500 0.023 0.000 2.265 27 R HA 0.563 4.903 4.340 -0.000 0.000 0.328 27 R C -0.155 176.163 176.300 0.029 0.000 0.969 27 R CA -0.757 55.357 56.100 0.023 0.000 0.832 27 R CB 1.917 32.228 30.300 0.018 0.000 1.139 27 R HN 0.407 nan 8.270 nan 0.000 0.457 28 V N 3.841 123.769 119.914 0.024 0.000 2.513 28 V HA 0.399 4.519 4.120 -0.000 0.000 0.299 28 V C -0.128 175.977 176.094 0.018 0.000 1.035 28 V CA -0.828 61.486 62.300 0.023 0.000 0.889 28 V CB 2.175 34.006 31.823 0.013 0.000 0.988 28 V HN 0.418 nan 8.190 nan 0.000 0.440 29 V N 5.823 125.750 119.914 0.022 0.000 2.409 29 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 29 V C -0.619 175.483 176.094 0.014 0.000 1.020 29 V CA -0.503 61.807 62.300 0.017 0.000 0.848 29 V CB 1.579 33.418 31.823 0.026 0.000 0.990 29 V HN 0.621 nan 8.190 nan 0.000 0.430 30 L N 6.468 127.694 121.223 0.005 0.000 2.296 30 L HA 0.623 4.963 4.340 -0.000 0.000 0.286 30 L C -0.390 176.494 176.870 0.023 0.000 1.023 30 L CA 0.051 54.895 54.840 0.007 0.000 0.812 30 L CB 1.483 43.539 42.059 -0.004 0.000 1.223 30 L HN 0.453 nan 8.230 nan 0.000 0.421 31 I N 2.674 123.274 120.570 0.049 0.000 2.439 31 I HA 0.856 5.025 4.170 -0.000 0.000 0.285 31 I C 0.424 176.631 176.117 0.150 0.000 1.021 31 I CA -0.272 61.095 61.300 0.112 0.000 1.091 31 I CB 1.609 39.682 38.000 0.122 0.000 1.242 31 I HN 0.737 nan 8.210 nan 0.000 0.439 32 G N 3.082 112.017 108.800 0.225 0.000 2.336 32 G HA2 0.473 4.432 3.960 -0.000 0.000 0.286 32 G HA3 0.473 4.432 3.960 -0.000 0.000 0.286 32 G C -0.340 174.729 174.900 0.282 0.000 1.269 32 G CA -0.017 45.237 45.100 0.256 0.000 0.873 32 G HN 1.065 nan 8.290 nan 0.000 0.494 33 G N 0.047 108.995 108.800 0.247 0.000 2.636 33 G HA2 0.194 4.154 3.960 -0.000 0.000 0.261 33 G HA3 0.194 4.154 3.960 -0.000 0.000 0.261 33 G C 0.197 175.274 174.900 0.296 0.000 1.018 33 G CA 0.841 46.073 45.100 0.219 0.000 1.308 33 G HN 2.054 nan 8.290 nan 0.000 0.514 34 N N 0.548 119.443 118.700 0.325 0.000 2.332 34 N HA 0.289 5.029 4.740 -0.000 0.000 0.282 34 N C 1.554 177.142 175.510 0.130 0.000 1.288 34 N CA -0.145 53.077 53.050 0.287 0.000 0.949 34 N CB 0.281 38.887 38.487 0.199 0.000 1.108 34 N HN 0.422 nan 8.380 nan 0.000 0.542 35 R N -1.504 119.026 120.500 0.051 0.000 2.189 35 R HA -0.053 4.286 4.340 -0.000 0.000 0.218 35 R C 1.819 178.072 176.300 -0.079 0.000 1.074 35 R CA 0.846 56.941 56.100 -0.010 0.000 0.991 35 R CB -0.128 30.163 30.300 -0.014 0.000 0.883 35 R HN 0.725 nan 8.270 nan 0.000 0.457 36 Q N -0.398 119.280 119.800 -0.203 0.000 2.297 36 Q HA -0.055 4.285 4.340 -0.000 0.000 0.203 36 Q C 0.150 175.998 176.000 -0.253 0.000 0.931 36 Q CA 0.867 56.455 55.803 -0.357 0.000 0.885 36 Q CB 0.495 28.801 28.738 -0.721 0.000 0.991 36 Q HN 0.303 nan 8.270 nan 0.000 0.498 37 Y N -0.852 119.478 120.300 0.049 0.000 2.720 37 Y HA 0.399 4.949 4.550 -0.000 0.000 0.277 37 Y C 1.450 177.379 175.900 0.049 0.000 1.144 37 Y CA -0.220 57.908 58.100 0.048 0.000 1.221 37 Y CB 0.256 38.749 38.460 0.055 0.000 1.163 37 Y HN 0.148 nan 8.280 nan 0.000 0.537 38 G N 0.281 109.168 108.800 0.145 0.000 2.448 38 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 38 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 38 G C 1.912 176.862 174.900 0.082 0.000 1.127 38 G CA 0.948 46.107 45.100 0.099 0.000 0.766 38 G HN 0.571 nan 8.290 nan 0.000 0.552 39 G N 1.050 109.902 108.800 0.087 0.000 2.432 39 G HA2 0.035 3.995 3.960 -0.000 0.000 0.219 39 G HA3 0.035 3.995 3.960 -0.000 0.000 0.219 39 G C 1.979 176.917 174.900 0.063 0.000 1.135 39 G CA 1.418 46.558 45.100 0.066 0.000 0.767 39 G HN 0.605 nan 8.290 nan 0.000 0.550 40 A N 0.739 123.608 122.820 0.082 0.000 1.883 40 A HA -0.041 4.278 4.320 -0.000 0.000 0.217 40 A C 2.332 179.940 177.584 0.041 0.000 1.186 40 A CA 1.635 53.706 52.037 0.056 0.000 0.624 40 A CB -0.402 18.630 19.000 0.053 0.000 0.822 40 A HN 0.363 nan 8.150 nan 0.000 0.444 41 I N -0.289 120.312 120.570 0.052 0.000 2.546 41 I HA 0.002 4.172 4.170 -0.000 0.000 0.255 41 I C 1.119 177.245 176.117 0.015 0.000 1.163 41 I CA 0.230 61.549 61.300 0.032 0.000 1.457 41 I CB -0.214 37.811 38.000 0.041 0.000 1.092 41 I HN 0.308 nan 8.210 nan 0.000 0.434 45 T N 2.565 117.117 114.554 -0.003 0.000 2.708 45 T HA -0.109 4.240 4.350 -0.000 0.000 0.266 45 T C 1.678 176.382 174.700 0.006 0.000 1.037 45 T CA 1.964 64.062 62.100 -0.002 0.000 1.146 45 T CB -0.263 68.600 68.868 -0.008 0.000 0.865 45 T HN 0.514 nan 8.240 nan 0.000 0.435 46 E N 0.860 121.066 120.200 0.010 0.000 2.077 46 E HA -0.126 4.223 4.350 -0.000 0.000 0.193 46 E C 2.349 178.959 176.600 0.017 0.000 0.989 46 E CA 1.036 57.446 56.400 0.016 0.000 0.800 46 E CB -0.233 29.477 29.700 0.018 0.000 0.746 46 E HN 0.475 nan 8.360 nan 0.000 0.452 47 A N 0.510 123.337 122.820 0.012 0.000 1.877 47 A HA -0.223 4.096 4.320 -0.000 0.000 0.216 47 A C 2.522 180.119 177.584 0.021 0.000 1.186 47 A CA 1.441 53.486 52.037 0.013 0.000 0.620 47 A CB -1.249 17.747 19.000 -0.007 0.000 0.822 47 A HN 0.586 nan 8.150 nan 0.000 0.443 48 C N -0.486 118.821 119.300 0.011 0.000 2.432 48 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 48 C C 2.593 177.596 174.990 0.020 0.000 1.249 48 C CA 1.098 60.126 59.018 0.016 0.000 1.725 48 C CB -1.419 26.322 27.740 0.003 0.000 2.028 48 C HN 0.593 nan 8.230 nan 0.000 0.477 49 I N 1.222 121.801 120.570 0.016 0.000 2.127 49 I HA -0.201 3.969 4.170 -0.000 0.000 0.241 49 I C 2.297 178.423 176.117 0.015 0.000 1.075 49 I CA 1.738 63.046 61.300 0.014 0.000 1.334 49 I CB -0.701 37.308 38.000 0.017 0.000 1.040 49 I HN 0.449 nan 8.210 nan 0.000 0.405 50 N N 0.514 119.230 118.700 0.026 0.000 2.381 50 N HA -0.127 4.612 4.740 -0.000 0.000 0.182 50 N C 1.943 177.486 175.510 0.056 0.000 1.025 50 N CA 1.605 54.676 53.050 0.035 0.000 0.888 50 N CB -0.071 38.440 38.487 0.040 0.000 0.965 50 N HN 0.409 nan 8.380 nan 0.000 0.438 51 S N -0.734 115.011 115.700 0.075 0.000 2.522 51 S HA 0.112 4.582 4.470 -0.000 0.000 0.227 51 S C 1.420 176.042 174.600 0.036 0.000 0.986 51 S CA 0.989 59.275 58.200 0.142 0.000 0.929 51 S CB 0.282 63.620 63.200 0.230 0.000 0.769 51 S HN 0.383 nan 8.310 nan 0.000 0.529 52 G N 0.412 109.194 108.800 -0.030 0.000 2.168 52 G HA2 0.034 3.994 3.960 -0.000 0.000 0.197 52 G HA3 0.034 3.994 3.960 -0.000 0.000 0.197 52 G C 0.229 175.051 174.900 -0.130 0.000 0.997 52 G CA -0.175 44.847 45.100 -0.130 0.000 0.658 52 G HN 1.244 nan 8.290 nan 0.000 0.513 53 A N 0.437 123.220 122.820 -0.061 0.000 2.565 53 A HA 0.539 4.859 4.320 -0.000 0.000 0.237 53 A C 1.827 179.425 177.584 0.023 0.000 1.053 53 A CA 1.498 53.522 52.037 -0.022 0.000 0.755 53 A CB 0.222 19.220 19.000 -0.004 0.000 0.980 53 A HN 1.585 nan 8.150 nan 0.000 0.506 54 G N 1.366 110.218 108.800 0.087 0.000 2.404 54 G HA2 0.181 4.141 3.960 -0.000 0.000 0.215 54 G HA3 0.181 4.141 3.960 -0.000 0.000 0.215 54 G C 0.426 175.369 174.900 0.073 0.000 1.174 54 G CA 0.679 45.860 45.100 0.133 0.000 0.780 54 G HN 0.613 nan 8.290 nan 0.000 0.537 55 L N -0.020 121.232 121.223 0.047 0.000 2.455 55 L HA 0.456 4.796 4.340 -0.000 0.000 0.264 55 L C -1.225 175.658 176.870 0.021 0.000 0.968 55 L CA -0.567 54.291 54.840 0.031 0.000 0.827 55 L CB 2.894 44.969 42.059 0.026 0.000 1.317 55 L HN -0.141 nan 8.230 nan 0.000 0.407 56 T N 0.718 115.281 114.554 0.016 0.000 2.841 56 T HA 0.521 4.871 4.350 -0.000 0.000 0.285 56 T C -0.488 174.213 174.700 0.001 0.000 0.991 56 T CA -0.431 61.674 62.100 0.009 0.000 0.966 56 T CB 1.814 70.686 68.868 0.008 0.000 0.962 56 T HN 0.437 nan 8.240 nan 0.000 0.438 57 T N 2.474 117.024 114.554 -0.006 0.000 2.829 57 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 57 T C -0.417 174.260 174.700 -0.039 0.000 0.999 57 T CA -0.613 61.473 62.100 -0.024 0.000 0.983 57 T CB 1.445 70.303 68.868 -0.015 0.000 0.968 57 T HN 0.343 nan 8.240 nan 0.000 0.446 58 V N 4.004 123.869 119.914 -0.082 0.000 2.409 58 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 58 V C -0.238 175.782 176.094 -0.124 0.000 1.020 58 V CA -0.830 61.413 62.300 -0.095 0.000 0.848 58 V CB 1.328 33.078 31.823 -0.121 0.000 0.990 58 V HN 0.807 nan 8.190 nan 0.000 0.430 59 I N 4.498 125.025 120.570 -0.071 0.000 2.297 59 I HA 0.550 4.720 4.170 -0.000 0.000 0.291 59 I C 0.255 176.225 176.117 -0.244 0.000 1.033 59 I CA 0.412 61.657 61.300 -0.092 0.000 1.253 59 I CB 1.344 39.373 38.000 0.047 0.000 1.396 59 I HN 0.708 nan 8.210 nan 0.000 0.476 60 T N 3.959 118.210 114.554 -0.505 0.000 2.821 60 T HA 0.118 4.468 4.350 -0.000 0.000 0.306 60 T C -1.137 173.018 174.700 -0.907 0.000 1.313 60 T CA -0.675 60.985 62.100 -0.733 0.000 1.012 60 T CB 1.813 70.559 68.868 -0.204 0.000 1.298 60 T HN 0.566 nan 8.240 nan 0.000 0.502 61 D N 1.780 121.708 120.400 -0.787 0.000 2.488 61 D HA -0.025 4.615 4.640 -0.000 0.000 0.238 61 D C 1.516 177.557 176.300 -0.431 0.000 1.138 61 D CA 0.235 54.010 54.000 -0.376 0.000 0.873 61 D CB 1.524 42.314 40.800 -0.016 0.000 1.183 61 D HN 0.342 nan 8.370 nan 0.000 0.458 62 V N 5.152 124.745 119.914 -0.536 0.000 2.546 62 V HA -0.247 3.872 4.120 -0.000 0.000 0.254 62 V C 2.436 178.184 176.094 -0.575 0.000 1.076 62 V CA 2.343 64.078 62.300 -0.941 0.000 1.087 62 V CB -0.411 31.122 31.823 -0.483 0.000 0.674 62 V HN 0.658 nan 8.190 nan 0.000 0.470 63 K N 0.076 120.306 120.400 -0.284 0.000 2.127 63 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 63 K C 1.579 178.109 176.600 -0.117 0.000 1.047 63 K CA 2.120 58.318 56.287 -0.148 0.000 0.927 63 K CB -0.211 32.240 32.500 -0.081 0.000 0.716 63 K HN 0.566 nan 8.250 nan 0.000 0.450 64 N N -0.157 118.470 118.700 -0.121 0.000 2.412 64 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 64 N C 1.025 176.560 175.510 0.043 0.000 1.101 64 N CA 0.510 53.547 53.050 -0.022 0.000 0.881 64 N CB -0.063 38.424 38.487 0.001 0.000 0.969 64 N HN 0.472 nan 8.380 nan 0.000 0.459 65 H N -0.054 118.938 119.070 -0.132 0.000 2.389 65 H HA -0.014 4.542 4.556 -0.000 0.000 0.299 65 H C 2.086 177.312 175.328 -0.172 0.000 1.081 65 H CA 0.788 56.712 56.048 -0.207 0.000 1.345 65 H CB 0.227 29.878 29.762 -0.185 0.000 1.393 65 H HN 0.227 nan 8.280 nan 0.000 0.520 66 G N 1.986 110.823 108.800 0.061 0.000 2.484 66 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 66 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 66 G C -0.572 174.360 174.900 0.054 0.000 1.219 66 G CA 0.580 45.719 45.100 0.065 0.000 0.791 66 G HN 0.347 nan 8.290 nan 0.000 0.550 67 P HA -0.046 nan 4.420 nan 0.000 0.220 67 P C 2.063 179.380 177.300 0.028 0.000 1.148 67 P CA 0.548 63.666 63.100 0.030 0.000 0.803 67 P CB -0.077 31.636 31.700 0.021 0.000 0.782 68 L N 0.172 121.394 121.223 -0.002 0.000 1.989 68 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 68 L C 2.420 179.304 176.870 0.024 0.000 1.071 68 L CA 2.042 56.862 54.840 -0.033 0.000 0.749 68 L CB -1.776 40.207 42.059 -0.126 0.000 0.890 68 L HN 0.017 nan 8.230 nan 0.000 0.431 69 H N -1.211 117.864 119.070 0.009 0.000 2.457 69 H HA 0.021 4.577 4.556 -0.000 0.000 0.294 69 H C 2.147 177.479 175.328 0.006 0.000 1.064 69 H CA 0.575 56.624 56.048 0.001 0.000 1.330 69 H CB 0.103 29.866 29.762 0.002 0.000 1.395 69 H HN 0.549 nan 8.280 nan 0.000 0.541 70 A N 1.100 124.001 122.820 0.134 0.000 1.933 70 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 70 A C 2.201 179.820 177.584 0.059 0.000 1.175 70 A CA 1.418 53.501 52.037 0.076 0.000 0.628 70 A CB -0.166 18.867 19.000 0.055 0.000 0.814 70 A HN 0.354 nan 8.150 nan 0.000 0.444 71 R N -2.339 118.196 120.500 0.059 0.000 2.156 71 R HA 0.129 4.468 4.340 -0.000 0.000 0.207 71 R C -0.274 176.055 176.300 0.047 0.000 1.040 71 R CA 0.807 56.934 56.100 0.044 0.000 1.013 71 R CB 0.141 30.462 30.300 0.035 0.000 0.931 71 R HN 0.424 nan 8.270 nan 0.000 0.465 72 C N 1.691 121.032 119.300 0.069 0.000 3.498 72 C HA 0.263 4.723 4.460 -0.000 0.000 0.218 72 C C -1.750 173.313 174.990 0.122 0.000 1.284 72 C CA -1.167 57.894 59.018 0.071 0.000 1.343 72 C CB 1.414 29.187 27.740 0.054 0.000 1.825 72 C HN 0.253 nan 8.230 nan 0.000 0.518 73 P HA -0.062 nan 4.420 nan 0.000 0.230 73 P C 0.833 178.134 177.300 0.002 0.000 1.158 73 P CA 1.340 64.451 63.100 0.019 0.000 0.769 73 P CB 0.503 32.174 31.700 -0.048 0.000 0.807 74 E N 0.344 120.563 120.200 0.031 0.000 2.204 74 E HA 0.021 4.371 4.350 -0.000 0.000 0.194 74 E C 1.377 178.003 176.600 0.042 0.000 0.989 74 E CA 0.557 56.970 56.400 0.022 0.000 0.824 74 E CB -0.614 29.098 29.700 0.021 0.000 0.756 74 E HN 0.299 nan 8.360 nan 0.000 0.477 78 V N 2.862 122.618 119.914 -0.264 0.000 2.638 78 V HA 0.896 5.016 4.120 -0.000 0.000 0.306 78 V C 0.965 177.081 176.094 0.037 0.000 1.052 78 V CA 0.242 62.509 62.300 -0.055 0.000 0.885 78 V CB 1.916 33.725 31.823 -0.023 0.000 0.999 78 V HN 1.454 nan 8.190 nan 0.000 0.424 79 G N 1.503 110.391 108.800 0.147 0.000 2.507 79 G HA2 0.423 4.383 3.960 -0.000 0.000 0.271 79 G HA3 0.423 4.383 3.960 -0.000 0.000 0.271 79 G C 0.293 175.217 174.900 0.040 0.000 1.189 79 G CA -0.174 44.951 45.100 0.042 0.000 0.859 79 G HN 0.508 nan 8.290 nan 0.000 0.542 80 F N -0.203 119.784 119.950 0.063 0.000 2.250 80 F HA -0.012 4.515 4.527 -0.000 0.000 0.301 80 F C 2.529 178.350 175.800 0.035 0.000 1.077 80 F CA 0.969 58.996 58.000 0.045 0.000 1.348 80 F CB 0.071 39.092 39.000 0.034 0.000 1.040 80 F HN 0.335 nan 8.300 nan 0.000 0.509 81 E N 0.150 120.473 120.200 0.206 0.000 2.489 81 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 81 E C 0.251 176.907 176.600 0.093 0.000 1.057 81 E CA 0.214 56.689 56.400 0.125 0.000 0.866 81 E CB -0.380 29.372 29.700 0.088 0.000 0.916 81 E HN 0.498 nan 8.360 nan 0.000 0.500 82 E N 1.314 121.572 120.200 0.096 0.000 1.979 82 E HA 0.066 4.416 4.350 -0.000 0.000 0.285 82 E C 0.467 177.111 176.600 0.074 0.000 1.188 82 E CA -0.128 56.316 56.400 0.073 0.000 1.214 82 E CB 0.200 29.940 29.700 0.068 0.000 1.210 82 E HN 0.006 nan 8.360 nan 0.000 0.477 83 T N 0.047 114.642 114.554 0.068 0.000 2.684 83 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 83 T C 1.960 176.692 174.700 0.055 0.000 1.036 83 T CA 1.004 63.143 62.100 0.065 0.000 1.148 83 T CB 0.076 68.976 68.868 0.053 0.000 0.863 83 T HN 0.181 nan 8.240 nan 0.000 0.436 84 V N 1.292 121.233 119.914 0.045 0.000 2.307 84 V HA -0.063 4.056 4.120 -0.000 0.000 0.245 84 V C 2.392 178.509 176.094 0.037 0.000 1.045 84 V CA 1.159 63.482 62.300 0.038 0.000 1.024 84 V CB -0.681 31.161 31.823 0.031 0.000 0.651 84 V HN 0.291 nan 8.190 nan 0.000 0.449 85 L N 0.812 122.058 121.223 0.038 0.000 2.046 85 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 85 L C 2.243 179.135 176.870 0.038 0.000 1.077 85 L CA 2.202 57.062 54.840 0.034 0.000 0.747 85 L CB -0.781 41.298 42.059 0.033 0.000 0.896 85 L HN 0.466 nan 8.230 nan 0.000 0.432 86 L N -2.690 118.564 121.223 0.052 0.000 2.093 86 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 86 L C 2.086 178.989 176.870 0.055 0.000 1.085 86 L CA 2.270 57.146 54.840 0.060 0.000 0.755 86 L CB -2.044 40.070 42.059 0.092 0.000 0.904 86 L HN 0.088 nan 8.230 nan 0.000 0.435 87 T N 0.314 114.899 114.554 0.052 0.000 2.788 87 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 87 T C 1.845 176.567 174.700 0.038 0.000 1.044 87 T CA 1.578 63.706 62.100 0.047 0.000 1.139 87 T CB -0.522 68.373 68.868 0.044 0.000 0.867 87 T HN 0.469 nan 8.240 nan 0.000 0.454 88 N N 1.364 120.084 118.700 0.032 0.000 2.084 88 N HA -0.111 4.628 4.740 -0.000 0.000 0.190 88 N C 2.107 177.631 175.510 0.023 0.000 1.030 88 N CA 1.772 54.837 53.050 0.025 0.000 0.849 88 N CB -0.507 37.992 38.487 0.021 0.000 1.012 88 N HN 0.407 nan 8.380 nan 0.000 0.423 89 V N -1.159 118.770 119.914 0.025 0.000 2.427 89 V HA -0.076 4.043 4.120 -0.000 0.000 0.248 89 V C 2.309 178.420 176.094 0.029 0.000 1.051 89 V CA 1.524 63.838 62.300 0.022 0.000 1.048 89 V CB -0.917 30.916 31.823 0.017 0.000 0.666 89 V HN 0.060 nan 8.190 nan 0.000 0.456 90 V N 0.513 120.450 119.914 0.038 0.000 2.407 90 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 90 V C 2.912 179.033 176.094 0.045 0.000 1.055 90 V CA 2.341 64.670 62.300 0.047 0.000 1.049 90 V CB -0.812 31.045 31.823 0.056 0.000 0.662 90 V HN 0.665 nan 8.190 nan 0.000 0.455 91 E N 0.284 120.505 120.200 0.036 0.000 2.110 91 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 91 E C 2.147 178.757 176.600 0.017 0.000 0.988 91 E CA 1.495 57.911 56.400 0.026 0.000 0.804 91 E CB -0.050 29.663 29.700 0.021 0.000 0.745 91 E HN 0.699 nan 8.360 nan 0.000 0.458 92 Q N -0.274 119.536 119.800 0.017 0.000 2.432 92 Q HA 0.162 4.502 4.340 -0.000 0.000 0.205 92 Q C 0.519 176.529 176.000 0.017 0.000 0.945 92 Q CA 0.170 55.979 55.803 0.011 0.000 0.924 92 Q CB 0.396 29.139 28.738 0.009 0.000 1.016 92 Q HN 0.111 nan 8.270 nan 0.000 0.503 93 A N 1.159 123.996 122.820 0.029 0.000 2.445 93 A HA -0.006 4.314 4.320 -0.000 0.000 0.242 93 A C 0.294 177.907 177.584 0.049 0.000 1.075 93 A CA -0.183 51.878 52.037 0.040 0.000 0.777 93 A CB 0.356 19.386 19.000 0.051 0.000 1.013 93 A HN 0.111 nan 8.150 nan 0.000 0.493 94 D N 0.154 120.590 120.400 0.060 0.000 2.240 94 D HA 0.103 4.743 4.640 -0.000 0.000 0.206 94 D C -0.044 176.352 176.300 0.161 0.000 0.963 94 D CA 1.297 55.352 54.000 0.091 0.000 0.863 94 D CB 0.325 41.176 40.800 0.084 0.000 0.973 94 D HN 0.239 nan 8.370 nan 0.000 0.501 95 V N 1.571 121.566 119.914 0.135 0.000 2.686 95 V HA 0.383 4.503 4.120 -0.000 0.000 0.306 95 V C -0.432 175.716 176.094 0.090 0.000 1.065 95 V CA -0.728 61.665 62.300 0.154 0.000 0.894 95 V CB 2.698 34.581 31.823 0.100 0.000 1.004 95 V HN -0.118 nan 8.190 nan 0.000 0.424 96 I N 5.201 125.820 120.570 0.082 0.000 2.406 96 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 96 I C -0.961 175.153 176.117 -0.004 0.000 0.999 96 I CA -0.714 60.607 61.300 0.034 0.000 1.124 96 I CB 1.915 39.931 38.000 0.027 0.000 1.289 96 I HN 0.435 nan 8.210 nan 0.000 0.441 97 L N 8.320 129.536 121.223 -0.013 0.000 2.305 97 L HA 0.655 4.994 4.340 -0.000 0.000 0.284 97 L C -1.110 175.746 176.870 -0.023 0.000 1.013 97 L CA -0.179 54.639 54.840 -0.036 0.000 0.819 97 L CB 1.360 43.397 42.059 -0.037 0.000 1.227 97 L HN 0.580 nan 8.230 nan 0.000 0.417 98 I N 5.167 125.711 120.570 -0.043 0.000 2.466 98 I HA 0.722 4.891 4.170 -0.000 0.000 0.289 98 I C 0.521 176.630 176.117 -0.014 0.000 1.026 98 I CA 0.462 61.753 61.300 -0.015 0.000 1.078 98 I CB 1.603 39.588 38.000 -0.026 0.000 1.249 98 I HN 0.795 nan 8.210 nan 0.000 0.429 99 G N 6.490 115.302 108.800 0.021 0.000 3.211 99 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.202 99 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.202 99 G C -2.684 172.232 174.900 0.026 0.000 1.035 99 G CA -0.544 44.570 45.100 0.024 0.000 0.846 99 G HN 0.458 nan 8.290 nan 0.000 0.464 100 P HA 0.361 nan 4.420 nan 0.000 0.261 100 P C 1.052 178.383 177.300 0.051 0.000 1.203 100 P CA 1.910 65.019 63.100 0.015 0.000 0.767 100 P CB 0.410 32.116 31.700 0.010 0.000 0.785 101 G N 3.012 111.823 108.800 0.018 0.000 2.187 101 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.261 101 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.261 101 G C 0.680 175.708 174.900 0.213 0.000 1.000 101 G CA 0.328 45.484 45.100 0.093 0.000 0.718 101 G HN 0.555 nan 8.290 nan 0.000 0.519 102 L N 0.138 121.443 121.223 0.136 0.000 2.217 102 L HA 0.467 4.806 4.340 -0.000 0.000 0.211 102 L C 1.917 178.891 176.870 0.173 0.000 1.107 102 L CA 2.614 57.550 54.840 0.161 0.000 0.783 102 L CB -0.429 41.687 42.059 0.094 0.000 0.919 102 L HN 1.817 nan 8.230 nan 0.000 0.442 103 G N -1.051 107.860 108.800 0.184 0.000 2.693 103 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.226 103 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.226 103 G C 0.112 175.083 174.900 0.119 0.000 1.354 103 G CA -0.044 45.195 45.100 0.232 0.000 0.873 103 G HN 0.257 nan 8.290 nan 0.000 0.562 104 L N 0.816 122.105 121.223 0.111 0.000 3.217 104 L HA 0.281 4.621 4.340 -0.000 0.000 0.288 104 L C 0.914 177.814 176.870 0.050 0.000 1.202 104 L CA 0.269 55.154 54.840 0.075 0.000 1.027 104 L CB 0.209 42.316 42.059 0.079 0.000 1.427 104 L HN 0.808 nan 8.230 nan 0.000 0.600 105 D N 0.443 120.864 120.400 0.036 0.000 2.447 105 D HA 0.159 4.799 4.640 -0.000 0.000 0.265 105 D C 1.377 177.673 176.300 -0.006 0.000 1.250 105 D CA 0.193 54.201 54.000 0.014 0.000 1.046 105 D CB 0.960 41.764 40.800 0.006 0.000 1.095 105 D HN -0.062 nan 8.370 nan 0.000 0.555 106 A N -0.654 122.159 122.820 -0.011 0.000 1.969 106 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 106 A C 2.143 179.704 177.584 -0.038 0.000 1.169 106 A CA 1.934 53.964 52.037 -0.013 0.000 0.635 106 A CB -1.180 17.815 19.000 -0.008 0.000 0.810 106 A HN 0.651 nan 8.150 nan 0.000 0.445 107 T N 0.282 114.793 114.554 -0.072 0.000 2.737 107 T HA -0.005 4.344 4.350 -0.000 0.000 0.265 107 T C 2.278 176.854 174.700 -0.208 0.000 1.038 107 T CA 1.520 63.534 62.100 -0.143 0.000 1.144 107 T CB -0.477 68.274 68.868 -0.195 0.000 0.866 107 T HN 0.597 nan 8.240 nan 0.000 0.434 108 A N 1.565 124.272 122.820 -0.188 0.000 1.892 108 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 108 A C 2.275 179.823 177.584 -0.060 0.000 1.188 108 A CA 1.990 53.937 52.037 -0.149 0.000 0.631 108 A CB -0.838 18.129 19.000 -0.057 0.000 0.822 108 A HN 0.578 nan 8.150 nan 0.000 0.447 109 Q N -1.162 118.633 119.800 -0.009 0.000 2.061 109 Q HA -0.273 4.066 4.340 -0.000 0.000 0.204 109 Q C 2.381 178.412 176.000 0.052 0.000 0.984 109 Q CA 1.889 57.724 55.803 0.053 0.000 0.846 109 Q CB -0.213 28.563 28.738 0.062 0.000 0.902 109 Q HN 0.872 nan 8.270 nan 0.000 0.421 110 Q N 0.316 120.120 119.800 0.008 0.000 2.050 110 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 110 Q C 2.042 178.045 176.000 0.004 0.000 0.980 110 Q CA 1.183 56.994 55.803 0.013 0.000 0.840 110 Q CB 0.056 28.790 28.738 -0.007 0.000 0.898 110 Q HN 0.333 nan 8.270 nan 0.000 0.424 111 I N 0.899 121.442 120.570 -0.045 0.000 2.208 111 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 111 I C 2.430 178.541 176.117 -0.010 0.000 1.097 111 I CA 0.835 62.116 61.300 -0.031 0.000 1.363 111 I CB -1.184 36.759 38.000 -0.095 0.000 1.051 111 I HN 0.383 nan 8.210 nan 0.000 0.413 112 L N 1.090 122.300 121.223 -0.021 0.000 2.012 112 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 112 L C 1.647 178.464 176.870 -0.088 0.000 1.073 112 L CA 1.722 56.532 54.840 -0.051 0.000 0.748 112 L CB -0.555 41.480 42.059 -0.040 0.000 0.891 112 L HN 0.089 nan 8.230 nan 0.000 0.431 116 L N 1.126 122.328 121.223 -0.035 0.000 2.083 116 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 116 L C 2.691 179.602 176.870 0.069 0.000 1.083 116 L CA 2.117 56.941 54.840 -0.026 0.000 0.752 116 L CB -0.518 41.449 42.059 -0.154 0.000 0.899 116 L HN 0.502 nan 8.230 nan 0.000 0.433 117 A N -0.501 122.358 122.820 0.066 0.000 1.930 117 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 117 A C 2.180 179.824 177.584 0.100 0.000 1.175 117 A CA 1.434 53.523 52.037 0.085 0.000 0.627 117 A CB -0.367 18.679 19.000 0.077 0.000 0.815 117 A HN 0.476 nan 8.150 nan 0.000 0.443 118 Q N -1.101 118.760 119.800 0.102 0.000 2.389 118 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 118 Q C 0.609 176.697 176.000 0.147 0.000 0.944 118 Q CA -0.037 55.828 55.803 0.104 0.000 0.908 118 Q CB -0.104 28.683 28.738 0.082 0.000 1.002 118 Q HN 0.840 nan 8.270 nan 0.000 0.493 119 H N 1.408 120.521 119.070 0.073 0.000 3.094 119 H HA -0.029 4.527 4.556 -0.000 0.000 0.320 119 H C -0.511 174.913 175.328 0.159 0.000 1.000 119 H CA 0.389 56.493 56.048 0.093 0.000 1.413 119 H CB 0.495 30.314 29.762 0.094 0.000 1.405 119 H HN 0.190 nan 8.280 nan 0.000 0.586 120 Q N 4.048 123.671 119.800 -0.295 0.000 2.266 120 Q HA 0.111 4.451 4.340 -0.000 0.000 0.261 120 Q C 1.065 176.608 176.000 -0.762 0.000 0.985 120 Q CA -0.806 54.766 55.803 -0.385 0.000 0.873 120 Q CB 2.264 30.873 28.738 -0.214 0.000 1.306 120 Q HN 0.664 nan 8.270 nan 0.000 0.447 121 K N 1.276 121.098 120.400 -0.964 0.000 2.103 121 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 121 K C 1.755 178.011 176.600 -0.575 0.000 1.048 121 K CA 1.705 57.336 56.287 -1.094 0.000 0.930 121 K CB 0.268 32.060 32.500 -1.181 0.000 0.716 121 K HN 0.616 nan 8.250 nan 0.000 0.444 122 Q N 0.812 120.355 119.800 -0.428 0.000 2.472 122 Q HA -0.056 4.283 4.340 -0.000 0.000 0.208 122 Q C -0.298 175.544 176.000 -0.264 0.000 0.958 122 Q CA 0.668 56.287 55.803 -0.306 0.000 0.932 122 Q CB 0.060 28.672 28.738 -0.210 0.000 1.007 122 Q HN 0.396 nan 8.270 nan 0.000 0.508 123 Q N 0.638 120.318 119.800 -0.202 0.000 2.261 123 Q HA 0.219 4.559 4.340 -0.000 0.000 0.252 123 Q C -1.243 174.800 176.000 0.071 0.000 0.915 123 Q CA -0.546 55.252 55.803 -0.008 0.000 0.915 123 Q CB 0.609 29.415 28.738 0.113 0.000 1.204 123 Q HN 0.230 nan 8.270 nan 0.000 0.421 124 W N 2.819 124.174 121.300 0.092 0.000 2.216 124 W HA 0.284 4.944 4.660 -0.000 0.000 0.326 124 W C -0.390 176.127 176.519 -0.003 0.000 1.319 124 W CA -0.347 57.029 57.345 0.053 0.000 1.213 124 W CB 0.413 29.879 29.460 0.010 0.000 1.171 124 W HN 0.371 nan 8.180 nan 0.000 0.557 125 L N 5.944 127.245 121.223 0.130 0.000 2.372 125 L HA 0.554 4.894 4.340 -0.000 0.000 0.273 125 L C -1.094 175.684 176.870 -0.154 0.000 0.989 125 L CA -0.983 53.782 54.840 -0.125 0.000 0.841 125 L CB 0.674 42.425 42.059 -0.515 0.000 1.225 125 L HN 0.313 nan 8.230 nan 0.000 0.414 126 I N 6.272 126.762 120.570 -0.132 0.000 2.321 126 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 126 I C -0.395 175.589 176.117 -0.222 0.000 0.998 126 I CA -0.274 60.921 61.300 -0.175 0.000 1.227 126 I CB 1.275 39.204 38.000 -0.119 0.000 1.368 126 I HN 0.471 nan 8.210 nan 0.000 0.466 127 I N 5.564 125.937 120.570 -0.327 0.000 2.355 127 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 127 I C -0.766 175.285 176.117 -0.111 0.000 0.999 127 I CA -0.258 60.879 61.300 -0.271 0.000 1.163 127 I CB 1.496 39.192 38.000 -0.507 0.000 1.316 127 I HN 0.551 nan 8.210 nan 0.000 0.454 128 D N 4.038 124.408 120.400 -0.050 0.000 2.601 128 D HA 0.691 5.331 4.640 -0.000 0.000 0.230 128 D C 0.479 176.785 176.300 0.010 0.000 1.106 128 D CA 0.637 54.621 54.000 -0.027 0.000 0.873 128 D CB 1.990 42.754 40.800 -0.060 0.000 1.515 128 D HN 0.696 nan 8.370 nan 0.000 0.468 129 G N 1.368 110.177 108.800 0.015 0.000 2.611 129 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.301 129 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.301 129 G C 1.212 176.141 174.900 0.048 0.000 1.233 129 G CA 1.138 46.252 45.100 0.023 0.000 0.993 129 G HN 1.230 nan 8.290 nan 0.000 0.553 130 S N 0.478 116.195 115.700 0.029 0.000 2.469 130 S HA 0.240 4.710 4.470 -0.000 0.000 0.238 130 S C 2.534 177.186 174.600 0.086 0.000 0.998 130 S CA 1.807 60.037 58.200 0.050 0.000 0.957 130 S CB -0.372 62.846 63.200 0.030 0.000 0.764 130 S HN 2.037 nan 8.310 nan 0.000 0.514 131 A N 1.763 124.632 122.820 0.080 0.000 2.015 131 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 131 A C 2.102 179.797 177.584 0.186 0.000 1.163 131 A CA 1.073 53.170 52.037 0.101 0.000 0.646 131 A CB -0.656 18.370 19.000 0.043 0.000 0.806 131 A HN 0.613 nan 8.150 nan 0.000 0.448 132 I N -0.678 120.004 120.570 0.187 0.000 2.202 132 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 132 I C 2.557 178.836 176.117 0.269 0.000 1.091 132 I CA 1.653 63.119 61.300 0.276 0.000 1.368 132 I CB -0.775 37.363 38.000 0.230 0.000 1.058 132 I HN 0.209 nan 8.210 nan 0.000 0.410 133 T N 1.631 116.293 114.554 0.181 0.000 2.684 133 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 133 T C 1.979 176.782 174.700 0.172 0.000 1.036 133 T CA 1.363 63.550 62.100 0.145 0.000 1.148 133 T CB -0.367 68.561 68.868 0.100 0.000 0.863 133 T HN 0.234 nan 8.240 nan 0.000 0.436 134 L N -0.210 121.128 121.223 0.192 0.000 2.083 134 L HA -0.028 4.311 4.340 -0.000 0.000 0.209 134 L C 2.277 179.363 176.870 0.359 0.000 1.083 134 L CA 1.251 56.226 54.840 0.224 0.000 0.752 134 L CB -0.570 41.608 42.059 0.199 0.000 0.899 134 L HN 0.216 nan 8.230 nan 0.000 0.433 135 F N 0.621 120.728 119.950 0.263 0.000 2.134 135 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 135 F C 2.583 178.602 175.800 0.365 0.000 1.097 135 F CA 1.886 60.114 58.000 0.379 0.000 1.264 135 F CB -0.085 39.083 39.000 0.279 0.000 1.001 135 F HN -0.058 nan 8.300 nan 0.000 0.479 136 S N -0.133 115.754 115.700 0.310 0.000 2.371 136 S HA -0.192 4.277 4.470 -0.000 0.000 0.224 136 S C 1.762 176.372 174.600 0.016 0.000 1.029 136 S CA 1.295 59.570 58.200 0.126 0.000 0.978 136 S CB -0.389 62.870 63.200 0.098 0.000 0.833 136 S HN 0.525 nan 8.310 nan 0.000 0.466 137 Q N 0.228 120.053 119.800 0.041 0.000 2.369 137 Q HA 0.048 4.388 4.340 -0.000 0.000 0.206 137 Q C 1.826 177.761 176.000 -0.108 0.000 0.963 137 Q CA 0.925 56.722 55.803 -0.010 0.000 0.894 137 Q CB -0.137 28.615 28.738 0.023 0.000 0.965 137 Q HN 0.573 nan 8.270 nan 0.000 0.475 138 G N 0.228 108.911 108.800 -0.195 0.000 3.189 138 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.225 138 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.225 138 G C 0.027 174.435 174.900 -0.820 0.000 1.159 138 G CA -0.465 44.292 45.100 -0.571 0.000 0.763 138 G HN 0.223 nan 8.290 nan 0.000 0.549 139 N N 0.088 118.508 118.700 -0.466 0.000 2.701 139 N HA -0.164 4.576 4.740 -0.000 0.000 0.252 139 N C -0.333 174.915 175.510 -0.435 0.000 1.002 139 N CA 0.818 53.651 53.050 -0.363 0.000 0.758 139 N CB -1.122 37.221 38.487 -0.239 0.000 0.937 139 N HN 0.334 nan 8.380 nan 0.000 0.538 140 F N 0.331 119.998 119.950 -0.471 0.000 2.440 140 F HA 0.218 4.745 4.527 -0.000 0.000 0.323 140 F C 1.394 177.040 175.800 -0.256 0.000 1.192 140 F CA -0.019 57.745 58.000 -0.393 0.000 1.252 140 F CB 0.720 39.398 39.000 -0.536 0.000 1.214 140 F HN -0.197 nan 8.300 nan 0.000 0.578 141 S N 1.670 117.487 115.700 0.195 0.000 2.532 141 S HA 0.545 5.015 4.470 -0.000 0.000 0.299 141 S C -0.736 174.023 174.600 0.265 0.000 1.105 141 S CA -0.806 57.520 58.200 0.210 0.000 1.018 141 S CB 1.167 64.431 63.200 0.107 0.000 1.021 141 S HN 0.358 nan 8.310 nan 0.000 0.483 142 L N 2.605 124.014 121.223 0.310 0.000 2.319 142 L HA 0.250 4.590 4.340 -0.000 0.000 0.280 142 L C 1.378 178.288 176.870 0.067 0.000 1.099 142 L CA -0.233 54.742 54.840 0.226 0.000 0.828 142 L CB 0.590 42.795 42.059 0.245 0.000 1.150 142 L HN 0.730 nan 8.230 nan 0.000 0.442 143 T N 1.480 115.999 114.554 -0.058 0.000 2.851 143 T HA -0.062 4.288 4.350 -0.000 0.000 0.262 143 T C -0.064 174.313 174.700 -0.538 0.000 1.043 143 T CA 1.439 63.310 62.100 -0.382 0.000 1.140 143 T CB -0.085 68.388 68.868 -0.658 0.000 0.872 143 T HN 0.313 nan 8.240 nan 0.000 0.446 144 Y N 1.137 121.509 120.300 0.121 0.000 2.748 144 Y HA 0.336 4.886 4.550 -0.000 0.000 0.359 144 Y C -2.035 173.938 175.900 0.122 0.000 1.030 144 Y CA -3.279 54.864 58.100 0.072 0.000 1.169 144 Y CB 0.995 39.430 38.460 -0.041 0.000 1.127 144 Y HN 0.066 nan 8.280 nan 0.000 0.644 145 P HA -0.145 nan 4.420 nan 0.000 0.225 145 P C 1.085 178.467 177.300 0.135 0.000 1.156 145 P CA 1.189 64.384 63.100 0.159 0.000 0.787 145 P CB 0.501 32.297 31.700 0.160 0.000 0.802 146 E N 1.717 121.986 120.200 0.114 0.000 2.204 146 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 146 E C 1.074 177.672 176.600 -0.004 0.000 0.990 146 E CA 1.179 57.621 56.400 0.070 0.000 0.821 146 E CB -0.624 29.098 29.700 0.037 0.000 0.750 146 E HN 0.289 nan 8.360 nan 0.000 0.477 147 K N 1.065 121.422 120.400 -0.071 0.000 2.498 147 K HA 0.252 4.572 4.320 -0.000 0.000 0.207 147 K C -0.460 176.168 176.600 0.046 0.000 1.033 147 K CA -0.199 55.935 56.287 -0.255 0.000 1.138 147 K CB 1.308 33.402 32.500 -0.677 0.000 0.860 147 K HN -0.079 nan 8.250 nan 0.000 0.490 148 V N 1.774 121.713 119.914 0.042 0.000 2.509 148 V HA 0.210 4.329 4.120 -0.000 0.000 0.284 148 V C 0.002 176.064 176.094 -0.055 0.000 1.047 148 V CA -0.733 61.502 62.300 -0.109 0.000 0.952 148 V CB 1.732 33.395 31.823 -0.266 0.000 0.988 148 V HN -0.148 nan 8.190 nan 0.000 0.469 149 V N 5.287 125.105 119.914 -0.160 0.000 2.407 149 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 149 V C -0.634 175.297 176.094 -0.272 0.000 1.018 149 V CA -0.489 61.758 62.300 -0.089 0.000 0.842 149 V CB 1.243 33.046 31.823 -0.033 0.000 0.996 149 V HN 0.636 nan 8.190 nan 0.000 0.426 150 F N 2.439 122.343 119.950 -0.076 0.000 2.404 150 F HA 0.518 5.045 4.527 -0.000 0.000 0.339 150 F C 1.092 176.822 175.800 -0.117 0.000 1.105 150 F CA -0.482 57.456 58.000 -0.102 0.000 1.087 150 F CB 1.965 40.918 39.000 -0.078 0.000 1.143 150 F HN 0.505 nan 8.300 nan 0.000 0.491 151 T N 0.961 115.545 114.554 0.051 0.000 3.444 151 T HA 0.341 4.691 4.350 -0.000 0.000 0.265 151 T C -2.859 171.790 174.700 -0.084 0.000 1.537 151 T CA -2.020 60.041 62.100 -0.065 0.000 1.530 151 T CB -0.159 68.631 68.868 -0.131 0.000 0.958 151 T HN 0.184 nan 8.240 nan 0.000 0.684 152 P HA 0.332 nan 4.420 nan 0.000 0.282 152 P C -0.184 177.086 177.300 -0.050 0.000 1.249 152 P CA -0.362 62.745 63.100 0.012 0.000 0.806 152 P CB 1.015 32.796 31.700 0.135 0.000 0.984 153 H N -0.068 119.030 119.070 0.047 0.000 2.581 153 H HA 0.134 4.690 4.556 -0.000 0.000 0.369 153 H C 1.098 176.486 175.328 0.100 0.000 1.351 153 H CA -0.184 55.893 56.048 0.049 0.000 1.434 153 H CB 0.453 30.237 29.762 0.037 0.000 1.558 153 H HN 0.429 nan 8.280 nan 0.000 0.608 157 W N 3.010 124.299 121.300 -0.019 0.000 2.388 157 W HA -0.160 4.500 4.660 -0.000 0.000 0.294 157 W C 1.989 178.453 176.519 -0.092 0.000 1.212 157 W CA 1.898 59.204 57.345 -0.064 0.000 1.271 157 W CB 0.256 29.696 29.460 -0.035 0.000 1.126 157 W HN 0.174 nan 8.180 nan 0.000 0.535 158 Q N 0.771 120.530 119.800 -0.068 0.000 2.096 158 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 158 Q C 2.433 178.273 176.000 -0.265 0.000 0.982 158 Q CA 1.961 57.643 55.803 -0.203 0.000 0.850 158 Q CB -0.421 28.279 28.738 -0.063 0.000 0.901 158 Q HN 0.225 nan 8.270 nan 0.000 0.422 159 R N -0.320 120.081 120.500 -0.166 0.000 2.075 159 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 159 R C 2.363 178.443 176.300 -0.366 0.000 1.126 159 R CA 1.290 57.279 56.100 -0.185 0.000 0.963 159 R CB -0.204 30.066 30.300 -0.050 0.000 0.858 159 R HN 0.336 nan 8.270 nan 0.000 0.435 160 L N 0.225 121.266 121.223 -0.304 0.000 2.044 160 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 160 L C 2.088 178.577 176.870 -0.636 0.000 1.075 160 L CA 2.207 56.844 54.840 -0.339 0.000 0.747 160 L CB -0.302 41.663 42.059 -0.157 0.000 0.903 160 L HN 0.218 nan 8.230 nan 0.000 0.435 161 S N -2.804 112.351 115.700 -0.908 0.000 2.503 161 S HA -0.022 4.447 4.470 -0.000 0.000 0.217 161 S C 0.786 175.032 174.600 -0.589 0.000 0.999 161 S CA 0.546 58.158 58.200 -0.980 0.000 0.914 161 S CB -0.631 61.436 63.200 -1.890 0.000 0.782 161 S HN 0.656 nan 8.310 nan 0.000 0.520 162 H N -0.118 118.717 119.070 -0.391 0.000 3.080 162 H HA -0.103 4.453 4.556 -0.000 0.000 0.254 162 H C -0.696 174.479 175.328 -0.255 0.000 1.179 162 H CA 0.788 56.684 56.048 -0.254 0.000 1.144 162 H CB -2.271 27.382 29.762 -0.181 0.000 1.261 162 H HN 0.415 nan 8.280 nan 0.000 0.333 163 L N 2.111 123.145 121.223 -0.315 0.000 2.283 163 L HA 0.298 4.638 4.340 -0.000 0.000 0.287 163 L C -1.884 174.892 176.870 -0.157 0.000 1.073 163 L CA -1.892 52.807 54.840 -0.234 0.000 0.822 163 L CB 0.593 42.466 42.059 -0.309 0.000 1.186 163 L HN -0.149 nan 8.230 nan 0.000 0.436 164 P HA 0.033 nan 4.420 nan 0.000 0.267 164 P C 1.110 178.402 177.300 -0.014 0.000 1.200 164 P CA 0.004 63.082 63.100 -0.037 0.000 0.772 164 P CB 0.804 32.491 31.700 -0.021 0.000 0.855 165 I N 1.639 122.217 120.570 0.013 0.000 2.194 165 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 165 I C 2.024 178.168 176.117 0.045 0.000 1.093 165 I CA 1.853 63.182 61.300 0.047 0.000 1.355 165 I CB -0.699 37.334 38.000 0.055 0.000 1.046 165 I HN 0.485 nan 8.210 nan 0.000 0.413 166 E N 1.216 121.433 120.200 0.029 0.000 2.171 166 E HA -0.288 4.061 4.350 -0.000 0.000 0.197 166 E C 1.722 178.336 176.600 0.024 0.000 0.997 166 E CA 1.342 57.758 56.400 0.027 0.000 0.810 166 E CB -0.484 29.227 29.700 0.018 0.000 0.738 166 E HN 0.597 nan 8.360 nan 0.000 0.467 167 Q N 0.240 120.047 119.800 0.012 0.000 2.360 167 Q HA 0.081 4.421 4.340 -0.000 0.000 0.202 167 Q C 0.222 176.228 176.000 0.010 0.000 0.915 167 Q CA -0.027 55.777 55.803 0.002 0.000 0.943 167 Q CB 0.333 29.059 28.738 -0.020 0.000 1.064 167 Q HN 0.395 nan 8.270 nan 0.000 0.511 168 Q N 2.115 121.941 119.800 0.042 0.000 3.159 168 Q HA 0.031 4.371 4.340 -0.000 0.000 0.280 168 Q C -0.012 176.033 176.000 0.075 0.000 1.403 168 Q CA 0.010 55.870 55.803 0.095 0.000 0.957 168 Q CB -0.221 28.633 28.738 0.192 0.000 1.729 168 Q HN 0.204 nan 8.270 nan 0.000 0.551 169 T N -3.171 111.402 114.554 0.032 0.000 2.874 169 T HA 0.205 4.554 4.350 -0.000 0.000 0.281 169 T C 1.083 175.775 174.700 -0.014 0.000 0.994 169 T CA -0.793 61.314 62.100 0.013 0.000 1.015 169 T CB 1.159 70.031 68.868 0.008 0.000 1.028 169 T HN 0.441 nan 8.240 nan 0.000 0.523 170 L N 1.364 122.571 121.223 -0.027 0.000 2.013 170 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 170 L C 2.878 179.735 176.870 -0.021 0.000 1.073 170 L CA 2.187 57.032 54.840 0.008 0.000 0.753 170 L CB -1.005 40.992 42.059 -0.102 0.000 0.890 170 L HN 0.978 nan 8.230 nan 0.000 0.432 171 A N -0.360 122.448 122.820 -0.021 0.000 1.873 171 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 171 A C 1.978 179.534 177.584 -0.046 0.000 1.186 171 A CA 1.909 53.936 52.037 -0.017 0.000 0.616 171 A CB -0.678 18.323 19.000 0.001 0.000 0.823 171 A HN 0.561 nan 8.150 nan 0.000 0.442 172 N N 0.703 119.374 118.700 -0.048 0.000 2.106 172 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 172 N C 1.438 176.901 175.510 -0.078 0.000 1.029 172 N CA 1.401 54.419 53.050 -0.053 0.000 0.848 172 N CB -0.611 37.853 38.487 -0.038 0.000 1.007 172 N HN 0.452 nan 8.380 nan 0.000 0.423 173 N N 1.119 119.736 118.700 -0.138 0.000 2.069 173 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 173 N C 1.764 176.988 175.510 -0.477 0.000 1.031 173 N CA 0.953 53.831 53.050 -0.287 0.000 0.852 173 N CB -0.511 37.486 38.487 -0.816 0.000 1.018 173 N HN 0.323 nan 8.380 nan 0.000 0.423 174 Q N 1.133 120.650 119.800 -0.471 0.000 2.084 174 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 174 Q C 2.058 178.026 176.000 -0.053 0.000 0.978 174 Q CA 1.377 57.065 55.803 -0.191 0.000 0.844 174 Q CB -0.143 28.594 28.738 -0.002 0.000 0.898 174 Q HN 0.302 nan 8.270 nan 0.000 0.426 175 R N -0.897 119.575 120.500 -0.046 0.000 2.096 175 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 175 R C 1.968 178.274 176.300 0.010 0.000 1.127 175 R CA 1.509 57.603 56.100 -0.011 0.000 0.968 175 R CB 0.069 30.357 30.300 -0.020 0.000 0.861 175 R HN 0.284 nan 8.270 nan 0.000 0.440 176 Q N 0.031 119.841 119.800 0.016 0.000 2.187 176 Q HA -0.146 4.194 4.340 -0.000 0.000 0.199 176 Q C 1.888 177.989 176.000 0.167 0.000 0.957 176 Q CA 0.896 56.723 55.803 0.040 0.000 0.857 176 Q CB -0.179 28.507 28.738 -0.086 0.000 0.929 176 Q HN 0.414 nan 8.270 nan 0.000 0.453 177 Q N 0.756 120.675 119.800 0.198 0.000 2.061 177 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 177 Q C 1.790 177.873 176.000 0.138 0.000 0.984 177 Q CA 1.907 57.818 55.803 0.180 0.000 0.846 177 Q CB -0.111 28.710 28.738 0.138 0.000 0.902 177 Q HN 0.285 nan 8.270 nan 0.000 0.421 178 A N 1.212 124.087 122.820 0.093 0.000 1.933 178 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 178 A C 2.152 179.782 177.584 0.078 0.000 1.175 178 A CA 1.806 53.889 52.037 0.077 0.000 0.628 178 A CB -0.562 18.467 19.000 0.048 0.000 0.814 178 A HN 0.471 nan 8.150 nan 0.000 0.444 179 K N -0.346 120.096 120.400 0.071 0.000 2.057 179 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 179 K C 1.783 178.438 176.600 0.092 0.000 1.049 179 K CA 1.378 57.705 56.287 0.065 0.000 0.931 179 K CB -0.278 32.248 32.500 0.043 0.000 0.714 179 K HN 0.464 nan 8.250 nan 0.000 0.440 180 L N -0.459 120.834 121.223 0.117 0.000 2.109 180 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 180 L C 1.431 178.403 176.870 0.169 0.000 1.086 180 L CA 0.953 55.887 54.840 0.156 0.000 0.760 180 L CB -0.241 41.915 42.059 0.161 0.000 0.910 180 L HN 0.625 nan 8.230 nan 0.000 0.437 181 G N -0.489 108.403 108.800 0.153 0.000 2.143 181 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 181 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 181 G C 0.193 175.198 174.900 0.175 0.000 0.991 181 G CA 0.351 45.539 45.100 0.147 0.000 0.689 181 G HN 0.339 nan 8.290 nan 0.000 0.522 182 S N -1.127 114.704 115.700 0.219 0.000 2.715 182 S HA 0.794 5.264 4.470 -0.000 0.000 0.307 182 S C 0.160 174.916 174.600 0.260 0.000 1.119 182 S CA -0.226 58.125 58.200 0.251 0.000 0.937 182 S CB 1.741 65.162 63.200 0.368 0.000 1.150 182 S HN 0.361 nan 8.310 nan 0.000 0.521 183 T N 2.453 117.158 114.554 0.251 0.000 2.856 183 T HA 0.451 4.801 4.350 -0.000 0.000 0.292 183 T C -0.464 174.358 174.700 0.203 0.000 0.980 183 T CA -0.266 61.972 62.100 0.230 0.000 1.091 183 T CB 0.067 69.048 68.868 0.188 0.000 0.936 183 T HN 0.269 nan 8.240 nan 0.000 0.503 184 I N 3.852 124.509 120.570 0.146 0.000 2.382 184 I HA 0.271 4.441 4.170 -0.000 0.000 0.285 184 I C -0.163 175.933 176.117 -0.035 0.000 1.007 184 I CA -0.915 60.388 61.300 0.004 0.000 1.142 184 I CB 1.237 39.072 38.000 -0.276 0.000 1.289 184 I HN 0.313 nan 8.210 nan 0.000 0.453 185 V N 7.150 127.017 119.914 -0.078 0.000 2.322 185 V HA 0.171 4.291 4.120 -0.000 0.000 0.258 185 V C 0.104 176.098 176.094 -0.167 0.000 1.074 185 V CA -0.548 61.678 62.300 -0.124 0.000 0.909 185 V CB 1.251 32.988 31.823 -0.143 0.000 1.090 185 V HN 0.440 nan 8.190 nan 0.000 0.486 186 L N 6.980 128.100 121.223 -0.171 0.000 2.282 186 L HA 0.402 4.741 4.340 -0.000 0.000 0.287 186 L C 0.381 177.186 176.870 -0.108 0.000 1.075 186 L CA 0.094 54.816 54.840 -0.197 0.000 0.839 186 L CB 0.178 42.104 42.059 -0.221 0.000 1.219 186 L HN 0.466 nan 8.230 nan 0.000 0.434 187 K N 3.592 123.924 120.400 -0.115 0.000 2.298 187 K HA 0.571 4.891 4.320 -0.000 0.000 0.280 187 K C 0.064 176.707 176.600 0.072 0.000 1.032 187 K CA -0.028 56.209 56.287 -0.083 0.000 0.958 187 K CB 0.906 33.240 32.500 -0.277 0.000 0.978 187 K HN 0.842 nan 8.250 nan 0.000 0.472 188 S N -0.208 115.545 115.700 0.089 0.000 2.714 188 S HA 0.015 4.485 4.470 -0.000 0.000 0.280 188 S C 0.676 175.361 174.600 0.143 0.000 1.200 188 S CA -0.702 57.584 58.200 0.143 0.000 0.900 188 S CB 0.463 63.736 63.200 0.121 0.000 1.235 188 S HN 0.831 nan 8.310 nan 0.000 0.512 189 H N 1.097 120.198 119.070 0.051 0.000 2.422 189 H HA 0.227 4.783 4.556 -0.000 0.000 0.298 189 H C 0.227 175.575 175.328 0.033 0.000 1.098 189 H CA 1.786 57.854 56.048 0.034 0.000 1.315 189 H CB 0.206 29.986 29.762 0.030 0.000 1.382 189 H HN 0.335 nan 8.280 nan 0.000 0.523 190 R N 1.100 121.586 120.500 -0.024 0.000 2.607 190 R HA 0.185 4.525 4.340 -0.000 0.000 0.278 190 R C -0.706 175.578 176.300 -0.028 0.000 1.637 190 R CA -0.282 55.772 56.100 -0.076 0.000 1.325 190 R CB 0.525 30.794 30.300 -0.053 0.000 1.211 190 R HN 0.135 nan 8.270 nan 0.000 0.565 191 T N 1.979 116.508 114.554 -0.041 0.000 2.946 191 T HA 0.070 4.420 4.350 -0.000 0.000 0.311 191 T C 0.464 175.104 174.700 -0.100 0.000 1.063 191 T CA 0.913 62.978 62.100 -0.059 0.000 1.139 191 T CB 0.480 69.304 68.868 -0.074 0.000 0.994 191 T HN 0.275 nan 8.240 nan 0.000 0.547 192 T N 3.722 118.192 114.554 -0.140 0.000 2.824 192 T HA 0.562 4.912 4.350 -0.000 0.000 0.282 192 T C -0.101 174.391 174.700 -0.347 0.000 0.993 192 T CA -0.586 61.346 62.100 -0.281 0.000 0.967 192 T CB 0.876 69.541 68.868 -0.339 0.000 0.960 192 T HN 0.409 nan 8.240 nan 0.000 0.441 193 I N 3.300 123.654 120.570 -0.360 0.000 2.355 193 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 193 I C -0.885 175.069 176.117 -0.272 0.000 0.999 193 I CA -0.707 60.470 61.300 -0.205 0.000 1.163 193 I CB 0.752 38.730 38.000 -0.038 0.000 1.316 193 I HN 0.487 nan 8.210 nan 0.000 0.454 194 F N 5.402 125.394 119.950 0.070 0.000 2.421 194 F HA 0.552 5.078 4.527 -0.000 0.000 0.337 194 F C 0.580 176.516 175.800 0.227 0.000 1.105 194 F CA -0.187 57.872 58.000 0.099 0.000 1.049 194 F CB 0.893 39.874 39.000 -0.031 0.000 1.139 194 F HN 0.606 nan 8.300 nan 0.000 0.479 195 H N -0.609 118.578 119.070 0.194 0.000 3.001 195 H HA 0.639 5.195 4.556 -0.000 0.000 0.266 195 H C 0.152 175.556 175.328 0.127 0.000 1.532 195 H CA -0.588 55.558 56.048 0.163 0.000 1.187 195 H CB 0.688 30.552 29.762 0.171 0.000 1.881 195 H HN 0.404 nan 8.280 nan 0.000 0.643 196 A N 0.095 122.920 122.820 0.009 0.000 2.121 196 A HA 0.266 4.586 4.320 -0.000 0.000 0.218 196 A C 1.288 178.736 177.584 -0.227 0.000 1.154 196 A CA 1.271 53.276 52.037 -0.053 0.000 0.679 196 A CB -1.194 17.851 19.000 0.074 0.000 0.795 196 A HN 0.797 nan 8.150 nan 0.000 0.458 197 G N -1.079 107.341 108.800 -0.634 0.000 2.702 197 G HA2 0.473 4.432 3.960 -0.000 0.000 0.254 197 G HA3 0.473 4.432 3.960 -0.000 0.000 0.254 197 G C -0.626 173.897 174.900 -0.628 0.000 1.380 197 G CA -0.670 44.132 45.100 -0.496 0.000 1.042 197 G HN 0.347 nan 8.290 nan 0.000 0.557 198 E N 1.565 121.554 120.200 -0.352 0.000 2.376 198 E HA 0.127 4.477 4.350 -0.000 0.000 0.266 198 E C -1.942 174.429 176.600 -0.380 0.000 1.009 198 E CA -1.164 55.059 56.400 -0.296 0.000 0.902 198 E CB 0.960 30.526 29.700 -0.223 0.000 0.972 198 E HN 0.169 nan 8.360 nan 0.000 0.439 199 P HA -0.004 nan 4.420 nan 0.000 0.269 199 P C -0.858 176.168 177.300 -0.457 0.000 1.215 199 P CA 0.320 63.220 63.100 -0.334 0.000 0.780 199 P CB 0.410 31.838 31.700 -0.453 0.000 0.898 200 F N 0.244 120.065 119.950 -0.214 0.000 2.421 200 F HA 0.418 4.945 4.527 -0.000 0.000 0.337 200 F C 0.981 176.578 175.800 -0.338 0.000 1.105 200 F CA -0.415 57.441 58.000 -0.240 0.000 1.049 200 F CB 1.506 40.387 39.000 -0.199 0.000 1.139 200 F HN 0.166 nan 8.300 nan 0.000 0.479 201 Q N 2.942 122.623 119.800 -0.199 0.000 2.357 201 Q HA 0.283 4.623 4.340 -0.000 0.000 0.266 201 Q C -0.918 175.022 176.000 -0.101 0.000 1.021 201 Q CA -0.703 54.933 55.803 -0.279 0.000 0.784 201 Q CB 0.995 29.339 28.738 -0.657 0.000 1.243 201 Q HN 0.560 nan 8.270 nan 0.000 0.465 202 N N 1.100 119.776 118.700 -0.041 0.000 2.508 202 N HA 0.125 4.865 4.740 -0.000 0.000 0.264 202 N C 0.079 175.636 175.510 0.078 0.000 1.216 202 N CA 0.596 53.672 53.050 0.044 0.000 0.943 202 N CB 0.981 39.470 38.487 0.004 0.000 1.113 202 N HN 0.692 nan 8.380 nan 0.000 0.447 203 T N -1.245 113.401 114.554 0.154 0.000 3.132 203 T HA 0.441 4.791 4.350 -0.000 0.000 0.274 203 T C 0.608 175.339 174.700 0.052 0.000 1.011 203 T CA -0.319 61.872 62.100 0.150 0.000 0.899 203 T CB -0.168 68.847 68.868 0.245 0.000 1.089 203 T HN 0.388 nan 8.240 nan 0.000 0.543 204 G N -0.689 108.091 108.800 -0.033 0.000 3.042 204 G HA2 0.746 4.706 3.960 -0.000 0.000 0.278 204 G HA3 0.746 4.706 3.960 -0.000 0.000 0.278 204 G C -0.222 174.578 174.900 -0.167 0.000 1.371 204 G CA -0.732 44.292 45.100 -0.127 0.000 1.009 204 G HN 1.040 nan 8.290 nan 0.000 0.523 205 G N -0.887 107.818 108.800 -0.158 0.000 2.627 205 G HA2 0.460 4.420 3.960 -0.000 0.000 0.680 205 G HA3 0.460 4.420 3.960 -0.000 0.000 0.680 205 G C -1.038 173.840 174.900 -0.038 0.000 1.341 205 G CA -0.114 44.915 45.100 -0.117 0.000 0.835 205 G HN 1.926 nan 8.290 nan 0.000 0.643 206 N N 0.589 119.298 118.700 0.016 0.000 2.591 206 N HA 0.796 5.536 4.740 -0.000 0.000 0.263 206 N C -1.468 174.056 175.510 0.023 0.000 1.308 206 N CA -1.135 51.952 53.050 0.061 0.000 0.837 206 N CB 2.010 40.493 38.487 -0.006 0.000 1.548 206 N HN 0.320 nan 8.380 nan 0.000 0.493 207 P HA 0.110 nan 4.420 nan 0.000 0.234 207 P C 0.681 177.910 177.300 -0.119 0.000 1.167 207 P CA 0.346 63.407 63.100 -0.064 0.000 0.763 207 P CB -0.318 31.323 31.700 -0.097 0.000 0.835 211 T N -0.292 114.261 114.554 -0.001 0.000 2.894 211 T HA 0.631 4.981 4.350 -0.000 0.000 0.309 211 T C 0.483 175.195 174.700 0.019 0.000 1.208 211 T CA 0.353 62.456 62.100 0.005 0.000 1.016 211 T CB 1.366 70.236 68.868 0.004 0.000 1.192 211 T HN 1.621 nan 8.240 nan 0.000 0.491 212 G N 0.315 109.127 108.800 0.021 0.000 2.272 212 G HA2 0.428 4.388 3.960 -0.000 0.000 0.247 212 G HA3 0.428 4.388 3.960 -0.000 0.000 0.247 212 G C 1.209 176.128 174.900 0.032 0.000 1.272 212 G CA 0.554 45.670 45.100 0.027 0.000 0.921 212 G HN 1.756 nan 8.290 nan 0.000 0.495 213 G N 1.535 110.357 108.800 0.036 0.000 2.238 213 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 213 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 213 G C 1.430 176.358 174.900 0.048 0.000 0.996 213 G CA 0.853 45.974 45.100 0.035 0.000 0.632 213 G HN 0.881 nan 8.290 nan 0.000 0.503 214 T N 0.943 115.537 114.554 0.068 0.000 2.720 214 T HA 0.021 4.371 4.350 -0.000 0.000 0.268 214 T C 2.443 177.210 174.700 0.111 0.000 1.037 214 T CA 2.475 64.652 62.100 0.128 0.000 1.144 214 T CB -0.583 68.358 68.868 0.122 0.000 0.864 214 T HN 0.921 nan 8.240 nan 0.000 0.444 215 G N 1.407 110.238 108.800 0.051 0.000 2.403 215 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 215 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 215 G C 1.278 176.124 174.900 -0.090 0.000 1.154 215 G CA 0.677 45.749 45.100 -0.047 0.000 0.784 215 G HN 0.395 nan 8.290 nan 0.000 0.538 216 D N 0.665 121.043 120.400 -0.037 0.000 2.123 216 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 216 D C 2.639 178.905 176.300 -0.057 0.000 0.992 216 D CA 1.525 55.501 54.000 -0.040 0.000 0.833 216 D CB -0.613 40.182 40.800 -0.007 0.000 0.954 216 D HN 0.211 nan 8.370 nan 0.000 0.455 217 T N 1.640 116.174 114.554 -0.033 0.000 2.708 217 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 217 T C 1.970 176.590 174.700 -0.133 0.000 1.037 217 T CA 0.675 62.760 62.100 -0.025 0.000 1.146 217 T CB -0.431 68.478 68.868 0.068 0.000 0.865 217 T HN 0.038 nan 8.240 nan 0.000 0.435 218 L N 1.632 122.648 121.223 -0.345 0.000 2.042 218 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 218 L C 2.596 179.254 176.870 -0.353 0.000 1.076 218 L CA 2.054 56.518 54.840 -0.627 0.000 0.749 218 L CB -1.140 40.366 42.059 -0.921 0.000 0.893 218 L HN 0.235 nan 8.230 nan 0.000 0.432 219 A N -0.555 122.115 122.820 -0.249 0.000 1.908 219 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 219 A C 2.349 179.848 177.584 -0.142 0.000 1.181 219 A CA 1.630 53.558 52.037 -0.182 0.000 0.627 219 A CB -1.599 17.322 19.000 -0.132 0.000 0.818 219 A HN 0.554 nan 8.150 nan 0.000 0.445 220 G N -0.068 108.664 108.800 -0.112 0.000 2.408 220 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 220 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 220 G C 1.510 176.370 174.900 -0.066 0.000 1.150 220 G CA 1.067 46.125 45.100 -0.070 0.000 0.776 220 G HN 0.493 nan 8.290 nan 0.000 0.542 221 I N 0.500 121.003 120.570 -0.111 0.000 2.226 221 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 221 I C 2.645 178.655 176.117 -0.178 0.000 1.100 221 I CA 0.795 62.014 61.300 -0.135 0.000 1.374 221 I CB -0.227 37.621 38.000 -0.253 0.000 1.057 221 I HN 0.141 nan 8.210 nan 0.000 0.413 222 I N 0.898 121.326 120.570 -0.237 0.000 2.163 222 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 222 I C 2.845 178.889 176.117 -0.122 0.000 1.085 222 I CA 1.493 62.659 61.300 -0.223 0.000 1.347 222 I CB -0.518 37.336 38.000 -0.243 0.000 1.044 222 I HN 0.199 nan 8.210 nan 0.000 0.408 223 A N 0.907 123.668 122.820 -0.098 0.000 1.883 223 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 223 A C 2.448 180.018 177.584 -0.024 0.000 1.186 223 A CA 2.033 54.030 52.037 -0.065 0.000 0.624 223 A CB -1.519 17.453 19.000 -0.046 0.000 0.822 223 A HN 0.474 nan 8.150 nan 0.000 0.444 224 G N -1.591 107.226 108.800 0.028 0.000 2.422 224 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.218 224 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.218 224 G C 1.336 176.277 174.900 0.069 0.000 1.146 224 G CA 1.058 46.190 45.100 0.053 0.000 0.769 224 G HN 0.369 nan 8.290 nan 0.000 0.547 225 F N 0.729 120.617 119.950 -0.103 0.000 2.113 225 F HA 0.120 4.647 4.527 -0.000 0.000 0.297 225 F C 2.641 178.362 175.800 -0.131 0.000 1.103 225 F CA 0.594 58.581 58.000 -0.022 0.000 1.248 225 F CB -0.549 38.502 39.000 0.085 0.000 0.999 225 F HN 0.006 nan 8.300 nan 0.000 0.475 226 L N -0.808 120.378 121.223 -0.062 0.000 2.265 226 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 226 L C 2.516 179.281 176.870 -0.176 0.000 1.117 226 L CA 0.905 55.548 54.840 -0.329 0.000 0.782 226 L CB -0.868 40.767 42.059 -0.706 0.000 0.914 226 L HN 0.116 nan 8.230 nan 0.000 0.441 227 A N -0.731 122.021 122.820 -0.113 0.000 2.015 227 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 227 A C 2.157 179.677 177.584 -0.106 0.000 1.163 227 A CA 1.343 53.343 52.037 -0.061 0.000 0.646 227 A CB -0.111 18.863 19.000 -0.043 0.000 0.806 227 A HN 0.505 nan 8.150 nan 0.000 0.448 228 Q N -2.550 117.073 119.800 -0.295 0.000 2.431 228 Q HA 0.282 4.622 4.340 -0.000 0.000 0.244 228 Q C -0.467 175.289 176.000 -0.406 0.000 0.880 228 Q CA -0.087 55.446 55.803 -0.449 0.000 0.954 228 Q CB 0.523 28.590 28.738 -1.118 0.000 1.105 228 Q HN 0.562 nan 8.270 nan 0.000 0.558 229 F N 0.986 120.908 119.950 -0.048 0.000 2.611 229 F HA 0.369 4.896 4.527 -0.000 0.000 0.374 229 F C 0.408 176.202 175.800 -0.010 0.000 1.110 229 F CA -1.263 56.700 58.000 -0.061 0.000 1.090 229 F CB 0.444 39.353 39.000 -0.152 0.000 1.388 229 F HN -0.374 nan 8.300 nan 0.000 0.501 230 K N 2.252 122.789 120.400 0.228 0.000 2.436 230 K HA 0.112 4.432 4.320 -0.000 0.000 0.275 230 K C -2.160 174.544 176.600 0.173 0.000 0.999 230 K CA -1.162 55.221 56.287 0.158 0.000 0.980 230 K CB 0.037 32.605 32.500 0.112 0.000 0.919 230 K HN 0.181 nan 8.250 nan 0.000 0.484 231 P HA -0.022 nan 4.420 nan 0.000 0.225 231 P C -0.703 176.859 177.300 0.436 0.000 1.768 231 P CA 0.032 63.411 63.100 0.465 0.000 0.943 231 P CB -0.352 31.627 31.700 0.465 0.000 1.936 232 T N -3.213 111.486 114.554 0.243 0.000 2.916 232 T HA 0.427 4.777 4.350 -0.000 0.000 0.292 232 T C 0.953 175.700 174.700 0.078 0.000 1.064 232 T CA -0.769 61.448 62.100 0.195 0.000 1.011 232 T CB 0.964 69.912 68.868 0.133 0.000 1.152 232 T HN -0.225 nan 8.240 nan 0.000 0.510 233 I N 0.731 121.337 120.570 0.061 0.000 2.756 233 I HA 0.015 4.185 4.170 -0.000 0.000 0.262 233 I C 2.235 178.165 176.117 -0.311 0.000 1.225 233 I CA 0.927 62.158 61.300 -0.115 0.000 1.472 233 I CB -0.579 37.292 38.000 -0.216 0.000 1.094 233 I HN 0.727 nan 8.210 nan 0.000 0.454 234 E N -0.131 119.947 120.200 -0.204 0.000 2.160 234 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 234 E C 2.225 178.641 176.600 -0.306 0.000 0.991 234 E CA 1.613 57.806 56.400 -0.346 0.000 0.810 234 E CB -0.387 29.252 29.700 -0.102 0.000 0.742 234 E HN 0.377 nan 8.360 nan 0.000 0.466 235 T N 0.416 114.868 114.554 -0.169 0.000 2.746 235 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 235 T C 1.843 176.486 174.700 -0.095 0.000 1.039 235 T CA 1.036 63.102 62.100 -0.056 0.000 1.142 235 T CB -0.205 68.661 68.868 -0.003 0.000 0.866 235 T HN 0.127 nan 8.240 nan 0.000 0.444 236 I N 1.284 121.700 120.570 -0.256 0.000 2.252 236 I HA -0.141 4.028 4.170 -0.000 0.000 0.245 236 I C 2.936 178.837 176.117 -0.359 0.000 1.102 236 I CA 1.035 62.152 61.300 -0.305 0.000 1.385 236 I CB -0.518 37.298 38.000 -0.308 0.000 1.064 236 I HN 0.173 nan 8.210 nan 0.000 0.414 237 A N 1.122 123.636 122.820 -0.509 0.000 1.940 237 A HA -0.153 4.166 4.320 -0.000 0.000 0.219 237 A C 2.440 179.822 177.584 -0.337 0.000 1.176 237 A CA 1.995 53.695 52.037 -0.563 0.000 0.631 237 A CB -1.459 16.849 19.000 -1.154 0.000 0.814 237 A HN 0.475 nan 8.150 nan 0.000 0.446 238 G N -0.511 108.131 108.800 -0.263 0.000 2.421 238 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.216 238 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.216 238 G C 1.777 176.536 174.900 -0.235 0.000 1.171 238 G CA 1.548 46.583 45.100 -0.108 0.000 0.775 238 G HN 0.816 nan 8.290 nan 0.000 0.543 239 A N 0.182 122.671 122.820 -0.551 0.000 1.865 239 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 239 A C 2.630 179.926 177.584 -0.480 0.000 1.191 239 A CA 2.099 53.572 52.037 -0.941 0.000 0.623 239 A CB -0.838 17.651 19.000 -0.851 0.000 0.826 239 A HN 0.293 nan 8.150 nan 0.000 0.444 240 V N -1.587 118.127 119.914 -0.333 0.000 2.343 240 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 240 V C 2.359 178.378 176.094 -0.125 0.000 1.051 240 V CA 2.190 64.359 62.300 -0.218 0.000 1.036 240 V CB -0.990 30.713 31.823 -0.201 0.000 0.654 240 V HN 0.698 nan 8.190 nan 0.000 0.451 241 Y N 0.163 120.333 120.300 -0.218 0.000 2.145 241 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 241 Y C 2.228 178.027 175.900 -0.169 0.000 1.145 241 Y CA 1.795 59.791 58.100 -0.173 0.000 1.148 241 Y CB -0.242 38.110 38.460 -0.179 0.000 0.981 241 Y HN 0.203 nan 8.280 nan 0.000 0.507 242 L N 0.015 121.137 121.223 -0.168 0.000 2.046 242 L HA -0.228 4.111 4.340 -0.000 0.000 0.208 242 L C 2.642 179.350 176.870 -0.270 0.000 1.077 242 L CA 2.335 57.047 54.840 -0.213 0.000 0.747 242 L CB -1.366 40.627 42.059 -0.110 0.000 0.896 242 L HN 0.473 nan 8.230 nan 0.000 0.432 243 H N -1.212 117.661 119.070 -0.328 0.000 2.319 243 H HA -0.166 4.390 4.556 -0.000 0.000 0.297 243 H C 1.953 177.108 175.328 -0.289 0.000 1.097 243 H CA 1.995 57.871 56.048 -0.287 0.000 1.285 243 H CB 0.190 29.799 29.762 -0.256 0.000 1.368 243 H HN 0.420 nan 8.280 nan 0.000 0.495 244 S N 0.506 116.009 115.700 -0.328 0.000 2.406 244 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 244 S C 2.171 176.521 174.600 -0.416 0.000 1.020 244 S CA 0.675 58.650 58.200 -0.375 0.000 0.965 244 S CB -0.171 62.867 63.200 -0.271 0.000 0.798 244 S HN 0.307 nan 8.310 nan 0.000 0.488 245 L N 1.949 122.856 121.223 -0.527 0.000 2.017 245 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 245 L C 1.847 178.519 176.870 -0.330 0.000 1.073 245 L CA 1.671 56.244 54.840 -0.445 0.000 0.745 245 L CB -0.505 41.270 42.059 -0.474 0.000 0.894 245 L HN 0.262 nan 8.230 nan 0.000 0.432 246 I N -0.505 119.779 120.570 -0.477 0.000 2.226 246 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 246 I C 2.455 178.368 176.117 -0.339 0.000 1.100 246 I CA 1.324 62.274 61.300 -0.584 0.000 1.374 246 I CB -1.062 36.500 38.000 -0.730 0.000 1.057 246 I HN 0.423 nan 8.210 nan 0.000 0.413 247 G N 0.175 108.763 108.800 -0.352 0.000 2.408 247 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 247 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 247 G C 1.252 176.040 174.900 -0.188 0.000 1.150 247 G CA 0.796 45.727 45.100 -0.282 0.000 0.776 247 G HN 0.268 nan 8.290 nan 0.000 0.542 248 D N 0.783 121.072 120.400 -0.185 0.000 2.117 248 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 248 D C 2.057 178.320 176.300 -0.062 0.000 0.982 248 D CA 0.776 54.708 54.000 -0.113 0.000 0.828 248 D CB -0.190 40.540 40.800 -0.116 0.000 0.967 248 D HN 0.120 nan 8.370 nan 0.000 0.464 249 D N 0.223 120.595 120.400 -0.046 0.000 2.097 249 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 249 D C 2.313 178.622 176.300 0.016 0.000 0.989 249 D CA 0.481 54.497 54.000 0.027 0.000 0.827 249 D CB -0.328 40.553 40.800 0.135 0.000 0.966 249 D HN 0.213 nan 8.370 nan 0.000 0.456 250 L N 0.500 121.711 121.223 -0.020 0.000 2.131 250 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 250 L C 2.358 179.219 176.870 -0.015 0.000 1.092 250 L CA 0.951 55.782 54.840 -0.014 0.000 0.759 250 L CB -0.376 41.657 42.059 -0.042 0.000 0.903 250 L HN -0.028 nan 8.230 nan 0.000 0.435 251 A N -0.136 122.662 122.820 -0.036 0.000 2.121 251 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 251 A C 2.226 179.806 177.584 -0.007 0.000 1.154 251 A CA 1.142 53.159 52.037 -0.034 0.000 0.679 251 A CB -0.302 18.663 19.000 -0.060 0.000 0.795 251 A HN 0.332 nan 8.150 nan 0.000 0.458 252 K N -0.570 119.833 120.400 0.004 0.000 2.148 252 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 252 K C 1.838 178.455 176.600 0.029 0.000 1.050 252 K CA 1.745 58.043 56.287 0.018 0.000 0.942 252 K CB -0.106 32.408 32.500 0.023 0.000 0.724 252 K HN 0.719 nan 8.250 nan 0.000 0.446 253 T N -2.486 112.086 114.554 0.030 0.000 2.969 253 T HA 0.089 4.439 4.350 -0.000 0.000 0.250 253 T C 0.033 174.763 174.700 0.049 0.000 1.021 253 T CA -0.302 61.820 62.100 0.037 0.000 1.003 253 T CB 0.286 69.173 68.868 0.032 0.000 1.040 253 T HN -0.172 nan 8.240 nan 0.000 0.492 254 D N 0.714 121.142 120.400 0.047 0.000 2.408 254 D HA 0.367 5.007 4.640 -0.000 0.000 0.243 254 D C -0.082 176.270 176.300 0.086 0.000 1.075 254 D CA -0.775 53.263 54.000 0.063 0.000 0.832 254 D CB 1.520 42.339 40.800 0.032 0.000 1.162 254 D HN -0.000 nan 8.370 nan 0.000 0.515 255 Y N 2.956 123.255 120.300 -0.003 0.000 2.145 255 Y HA -0.059 4.491 4.550 -0.000 0.000 0.286 255 Y C 0.504 176.401 175.900 -0.005 0.000 1.145 255 Y CA 1.361 59.460 58.100 -0.003 0.000 1.148 255 Y CB 0.368 38.828 38.460 -0.001 0.000 0.981 255 Y HN 0.272 nan 8.280 nan 0.000 0.507 256 V N 1.100 121.055 119.914 0.067 0.000 2.555 256 V HA 0.465 4.584 4.120 -0.000 0.000 0.302 256 V C -1.074 175.018 176.094 -0.003 0.000 1.038 256 V CA -0.955 61.335 62.300 -0.017 0.000 0.887 256 V CB 1.827 33.673 31.823 0.039 0.000 0.991 256 V HN -0.157 nan 8.190 nan 0.000 0.434 257 V N 8.133 128.024 119.914 -0.038 0.000 2.334 257 V HA 0.346 4.466 4.120 -0.000 0.000 0.267 257 V C 0.310 176.386 176.094 -0.029 0.000 1.040 257 V CA -0.444 61.831 62.300 -0.040 0.000 0.866 257 V CB 1.011 32.788 31.823 -0.078 0.000 1.019 257 V HN 0.706 nan 8.190 nan 0.000 0.468 258 L N 7.874 129.091 121.223 -0.011 0.000 2.513 258 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 258 L C -1.110 175.753 176.870 -0.011 0.000 1.187 258 L CA -1.068 53.771 54.840 -0.001 0.000 0.895 258 L CB 0.680 42.744 42.059 0.009 0.000 1.147 258 L HN 0.423 nan 8.230 nan 0.000 0.483 259 P HA -0.166 nan 4.420 nan 0.000 0.218 259 P C 1.569 178.870 177.300 0.002 0.000 1.148 259 P CA 1.271 64.371 63.100 0.001 0.000 0.822 259 P CB 0.055 31.770 31.700 0.025 0.000 0.784 260 T N -2.884 111.675 114.554 0.007 0.000 2.881 260 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 260 T C 1.660 176.362 174.700 0.003 0.000 1.068 260 T CA 1.031 63.137 62.100 0.010 0.000 1.131 260 T CB -0.685 68.192 68.868 0.015 0.000 0.871 260 T HN 0.155 nan 8.240 nan 0.000 0.479 261 K N 0.569 120.966 120.400 -0.005 0.000 2.211 261 K HA 0.141 4.460 4.320 -0.000 0.000 0.203 261 K C 2.149 178.731 176.600 -0.030 0.000 1.050 261 K CA 1.072 57.354 56.287 -0.009 0.000 0.945 261 K CB -0.314 32.180 32.500 -0.009 0.000 0.732 261 K HN 0.427 nan 8.250 nan 0.000 0.451 262 I N 0.605 121.140 120.570 -0.058 0.000 2.202 262 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 262 I C 2.176 178.260 176.117 -0.055 0.000 1.091 262 I CA 1.090 62.329 61.300 -0.102 0.000 1.368 262 I CB -0.251 37.665 38.000 -0.139 0.000 1.058 262 I HN 0.036 nan 8.210 nan 0.000 0.410 263 S N 0.264 115.956 115.700 -0.014 0.000 2.370 263 S HA -0.272 4.197 4.470 -0.000 0.000 0.226 263 S C 1.947 176.559 174.600 0.021 0.000 1.033 263 S CA 1.454 59.660 58.200 0.009 0.000 1.011 263 S CB -0.363 62.847 63.200 0.016 0.000 0.852 263 S HN 0.469 nan 8.310 nan 0.000 0.457 264 Q N 0.422 120.234 119.800 0.020 0.000 2.291 264 Q HA 0.091 4.431 4.340 -0.000 0.000 0.205 264 Q C 2.152 178.185 176.000 0.055 0.000 0.970 264 Q CA 1.109 56.932 55.803 0.033 0.000 0.876 264 Q CB -0.239 28.517 28.738 0.029 0.000 0.935 264 Q HN 0.598 nan 8.270 nan 0.000 0.455 265 A N 0.117 122.970 122.820 0.055 0.000 2.169 265 A HA 0.007 4.327 4.320 -0.000 0.000 0.212 265 A C 1.818 179.510 177.584 0.179 0.000 1.153 265 A CA 0.225 52.339 52.037 0.129 0.000 0.756 265 A CB -0.253 18.802 19.000 0.092 0.000 0.813 265 A HN 0.263 nan 8.150 nan 0.000 0.471 266 L N -0.187 121.098 121.223 0.103 0.000 2.012 266 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 266 L C -0.364 176.614 176.870 0.179 0.000 1.073 266 L CA 1.698 56.622 54.840 0.139 0.000 0.748 266 L CB -1.448 40.680 42.059 0.115 0.000 0.891 266 L HN 0.229 nan 8.230 nan 0.000 0.431 267 P HA -0.164 nan 4.420 nan 0.000 0.216 267 P C 1.655 179.014 177.300 0.100 0.000 1.150 267 P CA 1.935 65.090 63.100 0.092 0.000 0.837 267 P CB -0.227 31.504 31.700 0.052 0.000 0.786 268 T N -4.775 109.850 114.554 0.119 0.000 2.812 268 T HA -0.123 4.227 4.350 -0.000 0.000 0.264 268 T C 1.075 175.812 174.700 0.062 0.000 1.042 268 T CA 0.694 62.832 62.100 0.064 0.000 1.140 268 T CB -1.201 67.686 68.868 0.032 0.000 0.870 268 T HN -0.083 nan 8.240 nan 0.000 0.445 272 K N -0.377 119.937 120.400 -0.142 0.000 2.097 272 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 272 K C 0.957 177.248 176.600 -0.515 0.000 1.050 272 K CA 1.829 57.891 56.287 -0.375 0.000 0.938 272 K CB -0.071 32.094 32.500 -0.558 0.000 0.718 272 K HN 0.193 nan 8.250 nan 0.000 0.442 273 Y N 0.067 120.373 120.300 0.009 0.000 2.500 273 Y HA 0.300 4.850 4.550 -0.000 0.000 0.270 273 Y C 0.606 176.488 175.900 -0.029 0.000 1.134 273 Y CA -0.151 57.950 58.100 0.002 0.000 1.293 273 Y CB 0.058 38.539 38.460 0.035 0.000 1.063 273 Y HN -0.021 nan 8.280 nan 0.000 0.534 274 A N 1.258 124.109 122.820 0.051 0.000 2.545 274 A HA 0.321 4.641 4.320 -0.000 0.000 0.253 274 A C 0.726 178.308 177.584 -0.004 0.000 1.074 274 A CA 0.312 52.356 52.037 0.011 0.000 0.760 274 A CB -0.593 18.407 19.000 -0.000 0.000 1.005 274 A HN 0.491 nan 8.150 nan 0.000 0.506 275 Q N 4.409 124.201 119.800 -0.015 0.000 2.301 275 Q HA 0.452 4.791 4.340 -0.000 0.000 0.262 275 Q C -2.134 173.860 176.000 -0.011 0.000 1.168 275 Q CA -1.147 54.648 55.803 -0.013 0.000 0.908 275 Q CB -0.908 27.813 28.738 -0.028 0.000 1.348 275 Q HN 0.780 nan 8.270 nan 0.000 0.441 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 276 P CB 0.000 31.689 31.700 -0.018 0.000 0.726