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 1z8h_1_A DATA FIRST_RESID 5 DATA SEQUENCE SKTQIRICFV GDSFVNGTGD PECLGWTGRV CVNANKKGYD VTYYNLGIRR DATA SEQUENCE DTSSDIAKRW LQEVSLRLHK EYNSLVVFSF GLNDTTLENG KPRVSIAETI DATA SEQUENCE KNTREILTQA KKLYPVLXIS PAPYIEQQDP GRRRRTIDLS QQLALVCQDL DATA SEQUENCE DVPYLDVFPL LEKPSVWLHE AKANDGVHPQ AGGYTEFARI VENWDAWLNW DATA SEQUENCE FR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.578 174.600 -0.037 0.000 1.055 5 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 5 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 6 K N 2.250 122.631 120.400 -0.031 0.000 2.218 6 K HA 0.324 4.645 4.320 0.000 0.000 0.276 6 K C -0.172 176.396 176.600 -0.052 0.000 1.022 6 K CA -0.255 56.006 56.287 -0.044 0.000 0.946 6 K CB 0.823 33.316 32.500 -0.011 0.000 1.000 6 K HN 0.685 nan 8.250 nan 0.000 0.468 7 T N 3.850 118.332 114.554 -0.119 0.000 2.752 7 T HA 0.066 4.416 4.350 0.000 0.000 0.295 7 T C 0.413 175.155 174.700 0.069 0.000 0.923 7 T CA -0.167 61.882 62.100 -0.085 0.000 1.112 7 T CB 0.318 69.019 68.868 -0.278 0.000 0.884 7 T HN 0.244 nan 8.240 nan 0.000 0.525 8 Q N 2.566 122.420 119.800 0.089 0.000 2.327 8 Q HA 0.609 4.949 4.340 0.000 0.000 0.254 8 Q C -0.457 175.624 176.000 0.135 0.000 0.952 8 Q CA -0.193 55.666 55.803 0.092 0.000 0.884 8 Q CB 1.533 30.293 28.738 0.036 0.000 1.224 8 Q HN 0.614 nan 8.270 nan 0.000 0.422 9 I N 1.095 121.695 120.570 0.051 0.000 2.775 9 I HA 0.358 4.528 4.170 0.000 0.000 0.295 9 I C -1.488 174.562 176.117 -0.110 0.000 1.287 9 I CA -0.742 60.519 61.300 -0.064 0.000 1.029 9 I CB 1.862 39.679 38.000 -0.305 0.000 1.282 9 I HN 0.582 nan 8.210 nan 0.000 0.426 10 R N 7.652 128.112 120.500 -0.066 0.000 2.445 10 R HA 0.692 5.032 4.340 0.000 0.000 0.308 10 R C -1.307 174.955 176.300 -0.064 0.000 0.961 10 R CA -0.727 55.355 56.100 -0.031 0.000 0.862 10 R CB 1.969 32.336 30.300 0.111 0.000 1.144 10 R HN 0.488 nan 8.270 nan 0.000 0.447 11 I N 2.380 122.899 120.570 -0.084 0.000 2.447 11 I HA 0.307 4.477 4.170 0.000 0.000 0.287 11 I C -0.505 175.521 176.117 -0.150 0.000 1.023 11 I CA -0.864 60.294 61.300 -0.238 0.000 1.083 11 I CB 2.094 39.864 38.000 -0.383 0.000 1.245 11 I HN 0.539 nan 8.210 nan 0.000 0.434 12 C N 6.081 125.250 119.300 -0.218 0.000 2.295 12 C HA 0.535 4.995 4.460 0.000 0.000 0.331 12 C C -0.182 174.616 174.990 -0.320 0.000 1.280 12 C CA -0.444 58.503 59.018 -0.119 0.000 1.746 12 C CB -0.216 27.460 27.740 -0.107 0.000 2.328 12 C HN 0.454 nan 8.230 nan 0.000 0.521 13 F N 2.851 122.812 119.950 0.017 0.000 2.411 13 F HA 0.537 5.064 4.527 0.000 0.000 0.352 13 F C 0.168 175.966 175.800 -0.004 0.000 1.123 13 F CA -0.573 57.424 58.000 -0.004 0.000 1.044 13 F CB 1.019 39.984 39.000 -0.057 0.000 1.135 13 F HN 0.191 nan 8.300 nan 0.000 0.461 14 V N 3.134 123.139 119.914 0.151 0.000 2.407 14 V HA 0.930 5.050 4.120 0.000 0.000 0.291 14 V C 0.139 176.463 176.094 0.383 0.000 1.018 14 V CA -0.262 62.155 62.300 0.195 0.000 0.842 14 V CB 0.880 32.757 31.823 0.091 0.000 0.996 14 V HN 1.021 nan 8.190 nan 0.000 0.426 15 G N 4.424 113.431 108.800 0.345 0.000 2.485 15 G HA2 0.415 4.375 3.960 0.000 0.000 0.182 15 G HA3 0.415 4.375 3.960 0.000 0.000 0.182 15 G C -1.394 173.672 174.900 0.277 0.000 1.172 15 G CA 0.238 45.586 45.100 0.413 0.000 0.996 15 G HN 0.671 nan 8.290 nan 0.000 0.496 16 D N -0.700 119.867 120.400 0.279 0.000 2.570 16 D HA 0.507 5.147 4.640 0.000 0.000 0.266 16 D C 1.718 178.089 176.300 0.119 0.000 1.182 16 D CA 0.561 54.662 54.000 0.168 0.000 1.088 16 D CB -0.020 40.871 40.800 0.151 0.000 1.186 16 D HN 0.233 nan 8.370 nan 0.000 0.618 17 S N -1.128 114.586 115.700 0.023 0.000 2.383 17 S HA -0.112 4.358 4.470 0.000 0.000 0.229 17 S C 1.620 176.334 174.600 0.191 0.000 1.030 17 S CA 0.975 59.176 58.200 0.002 0.000 1.002 17 S CB -0.562 62.604 63.200 -0.056 0.000 0.829 17 S HN 0.371 nan 8.310 nan 0.000 0.467 18 F N 1.010 121.165 119.950 0.342 0.000 2.325 18 F HA 0.058 4.585 4.527 0.000 0.000 0.299 18 F C 2.267 178.274 175.800 0.346 0.000 1.090 18 F CA -0.493 57.807 58.000 0.500 0.000 1.392 18 F CB -1.115 38.253 39.000 0.613 0.000 1.053 18 F HN 0.028 nan 8.300 nan 0.000 0.521 19 V N 0.060 120.190 119.914 0.361 0.000 2.379 19 V HA -0.261 3.860 4.120 0.000 0.000 0.245 19 V C 2.231 178.228 176.094 -0.162 0.000 1.044 19 V CA 1.891 64.214 62.300 0.039 0.000 1.036 19 V CB -0.761 31.164 31.823 0.171 0.000 0.664 19 V HN 0.316 nan 8.190 nan 0.000 0.453 20 N N 0.594 119.263 118.700 -0.051 0.000 2.205 20 N HA -0.084 4.656 4.740 0.000 0.000 0.186 20 N C 1.267 176.639 175.510 -0.229 0.000 1.015 20 N CA 1.592 54.568 53.050 -0.123 0.000 0.862 20 N CB -0.103 38.336 38.487 -0.080 0.000 0.986 20 N HN 0.536 nan 8.380 nan 0.000 0.429 21 G N -1.452 107.198 108.800 -0.251 0.000 2.132 21 G HA2 -0.247 3.713 3.960 0.000 0.000 0.228 21 G HA3 -0.247 3.713 3.960 0.000 0.000 0.228 21 G C -0.020 174.654 174.900 -0.376 0.000 1.000 21 G CA 0.359 45.087 45.100 -0.620 0.000 0.693 21 G HN 0.412 nan 8.290 nan 0.000 0.515 22 T N 0.223 114.706 114.554 -0.118 0.000 2.905 22 T HA 0.425 4.775 4.350 0.000 0.000 0.299 22 T C 1.762 176.458 174.700 -0.007 0.000 1.024 22 T CA 1.896 63.890 62.100 -0.175 0.000 1.151 22 T CB 0.950 69.541 68.868 -0.462 0.000 0.987 22 T HN 1.980 nan 8.240 nan 0.000 0.535 23 G N 3.157 111.938 108.800 -0.031 0.000 2.254 23 G HA2 -0.220 3.740 3.960 0.000 0.000 0.225 23 G HA3 -0.220 3.740 3.960 0.000 0.000 0.225 23 G C -0.012 174.936 174.900 0.081 0.000 1.003 23 G CA -0.057 45.089 45.100 0.077 0.000 0.622 23 G HN 0.803 nan 8.290 nan 0.000 0.507 24 D N 2.047 122.464 120.400 0.028 0.000 2.338 24 D HA 0.459 5.099 4.640 0.000 0.000 0.255 24 D C -0.136 176.135 176.300 -0.047 0.000 1.237 24 D CA -1.719 52.272 54.000 -0.014 0.000 0.883 24 D CB 1.337 42.011 40.800 -0.211 0.000 1.087 24 D HN 0.183 nan 8.370 nan 0.000 0.485 25 P HA -0.087 nan 4.420 nan 0.000 0.226 25 P C 0.368 177.647 177.300 -0.035 0.000 1.153 25 P CA 0.786 63.871 63.100 -0.025 0.000 0.777 25 P CB 0.315 32.010 31.700 -0.010 0.000 0.794 26 E N -1.209 118.967 120.200 -0.040 0.000 2.481 26 E HA 0.043 4.393 4.350 0.000 0.000 0.195 26 E C 0.260 176.820 176.600 -0.067 0.000 1.047 26 E CA 0.068 56.441 56.400 -0.045 0.000 0.867 26 E CB -0.537 29.142 29.700 -0.036 0.000 0.858 26 E HN 0.114 nan 8.360 nan 0.000 0.513 27 C N 0.103 119.347 119.300 -0.094 0.000 4.432 27 C HA -0.170 4.290 4.460 0.000 0.000 0.294 27 C C 1.355 176.277 174.990 -0.115 0.000 1.398 27 C CA 0.202 59.156 59.018 -0.107 0.000 1.988 27 C CB -2.614 25.083 27.740 -0.072 0.000 1.251 27 C HN 0.505 nan 8.230 nan 0.000 0.791 28 L N -0.539 120.584 121.223 -0.166 0.000 2.547 28 L HA 0.430 4.770 4.340 0.000 0.000 0.218 28 L C 1.775 178.434 176.870 -0.350 0.000 1.048 28 L CA 1.063 55.785 54.840 -0.197 0.000 0.859 28 L CB -0.406 41.548 42.059 -0.174 0.000 1.128 28 L HN 0.743 nan 8.230 nan 0.000 0.483 29 G N 0.620 109.120 108.800 -0.499 0.000 2.641 29 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 29 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 29 G C 0.371 175.031 174.900 -0.400 0.000 1.315 29 G CA 0.319 44.921 45.100 -0.830 0.000 0.907 29 G HN 0.487 nan 8.290 nan 0.000 0.572 30 W N -0.426 120.682 121.300 -0.319 0.000 2.436 30 W HA -0.038 4.622 4.660 0.000 0.000 0.284 30 W C 2.185 178.457 176.519 -0.411 0.000 1.225 30 W CA 2.737 59.928 57.345 -0.256 0.000 1.271 30 W CB -1.628 27.586 29.460 -0.410 0.000 1.114 30 W HN 0.950 nan 8.180 nan 0.000 0.559 31 T N -0.466 113.330 114.554 -1.263 0.000 2.708 31 T HA -0.056 4.294 4.350 0.000 0.000 0.266 31 T C 2.224 176.211 174.700 -1.188 0.000 1.037 31 T CA 1.880 62.974 62.100 -1.677 0.000 1.146 31 T CB -1.312 66.305 68.868 -2.085 0.000 0.865 31 T HN 0.181 nan 8.240 nan 0.000 0.435 32 G N 1.324 109.538 108.800 -0.977 0.000 2.422 32 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 32 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 32 G C 1.894 176.480 174.900 -0.523 0.000 1.146 32 G CA 0.400 44.910 45.100 -0.983 0.000 0.769 32 G HN 0.507 nan 8.290 nan 0.000 0.547 33 R N -0.024 120.281 120.500 -0.324 0.000 2.081 33 R HA -0.061 4.279 4.340 0.000 0.000 0.235 33 R C 2.839 179.090 176.300 -0.081 0.000 1.131 33 R CA 1.549 57.563 56.100 -0.142 0.000 0.960 33 R CB -0.570 29.706 30.300 -0.040 0.000 0.856 33 R HN 0.445 nan 8.270 nan 0.000 0.436 34 V N -1.856 118.011 119.914 -0.079 0.000 2.626 34 V HA -0.205 3.915 4.120 0.000 0.000 0.252 34 V C 2.108 178.311 176.094 0.182 0.000 1.067 34 V CA 1.389 63.722 62.300 0.054 0.000 1.081 34 V CB -0.819 30.959 31.823 -0.076 0.000 0.686 34 V HN 0.299 nan 8.190 nan 0.000 0.468 35 C N 0.016 119.317 119.300 0.002 0.000 2.446 35 C HA -0.018 4.442 4.460 0.000 0.000 0.277 35 C C 2.853 177.835 174.990 -0.013 0.000 1.275 35 C CA 1.050 60.064 59.018 -0.007 0.000 1.727 35 C CB -0.887 26.707 27.740 -0.243 0.000 2.010 35 C HN 0.496 nan 8.230 nan 0.000 0.486 36 V N 2.118 121.993 119.914 -0.066 0.000 2.392 36 V HA -0.241 3.879 4.120 0.000 0.000 0.249 36 V C 2.474 178.595 176.094 0.045 0.000 1.059 36 V CA 2.290 64.578 62.300 -0.020 0.000 1.051 36 V CB -0.831 30.967 31.823 -0.042 0.000 0.658 36 V HN 0.652 nan 8.190 nan 0.000 0.455 37 N N 0.494 119.241 118.700 0.078 0.000 2.142 37 N HA -0.162 4.578 4.740 0.000 0.000 0.186 37 N C 1.914 177.530 175.510 0.178 0.000 1.023 37 N CA 1.597 54.724 53.050 0.129 0.000 0.852 37 N CB -0.000 38.578 38.487 0.153 0.000 0.998 37 N HN 0.439 nan 8.380 nan 0.000 0.424 38 A N 1.453 124.394 122.820 0.203 0.000 1.908 38 A HA -0.160 4.160 4.320 0.000 0.000 0.218 38 A C 2.027 179.749 177.584 0.230 0.000 1.181 38 A CA 1.358 53.517 52.037 0.204 0.000 0.627 38 A CB -0.619 18.383 19.000 0.004 0.000 0.818 38 A HN 0.391 nan 8.150 nan 0.000 0.445 39 N N 0.083 118.869 118.700 0.143 0.000 2.149 39 N HA -0.136 4.604 4.740 0.000 0.000 0.188 39 N C 1.528 177.103 175.510 0.108 0.000 1.019 39 N CA 1.572 54.693 53.050 0.118 0.000 0.857 39 N CB -0.324 38.201 38.487 0.063 0.000 0.997 39 N HN 0.598 nan 8.380 nan 0.000 0.426 40 K N 0.615 121.077 120.400 0.103 0.000 2.288 40 K HA 0.027 4.347 4.320 0.000 0.000 0.201 40 K C 0.917 177.580 176.600 0.105 0.000 1.048 40 K CA 0.763 57.103 56.287 0.089 0.000 0.956 40 K CB 0.128 32.675 32.500 0.079 0.000 0.746 40 K HN 0.107 nan 8.250 nan 0.000 0.461 41 K N -0.078 120.415 120.400 0.156 0.000 2.577 41 K HA 0.098 4.418 4.320 0.000 0.000 0.210 41 K C 0.319 176.997 176.600 0.130 0.000 1.048 41 K CA 0.224 56.610 56.287 0.165 0.000 1.188 41 K CB 0.854 33.499 32.500 0.242 0.000 0.910 41 K HN 0.308 nan 8.250 nan 0.000 0.483 42 G N 0.296 109.143 108.800 0.078 0.000 2.175 42 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 42 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 42 G C -0.268 174.569 174.900 -0.104 0.000 0.982 42 G CA -0.207 44.875 45.100 -0.030 0.000 0.641 42 G HN 0.282 nan 8.290 nan 0.000 0.527 43 Y N 0.309 120.627 120.300 0.030 0.000 2.374 43 Y HA 0.591 5.141 4.550 0.000 0.000 0.322 43 Y C 0.305 176.204 175.900 -0.003 0.000 1.275 43 Y CA -0.326 57.780 58.100 0.011 0.000 1.307 43 Y CB 1.339 39.793 38.460 -0.010 0.000 1.282 43 Y HN 0.060 nan 8.280 nan 0.000 0.509 44 D N 1.028 121.531 120.400 0.171 0.000 2.420 44 D HA 0.317 4.957 4.640 0.000 0.000 0.255 44 D C -1.642 174.685 176.300 0.046 0.000 1.185 44 D CA -0.245 53.800 54.000 0.075 0.000 0.904 44 D CB 0.621 41.442 40.800 0.034 0.000 1.102 44 D HN 0.196 nan 8.370 nan 0.000 0.534 45 V N 3.167 123.095 119.914 0.024 0.000 2.465 45 V HA 0.380 4.500 4.120 0.000 0.000 0.279 45 V C 0.711 176.770 176.094 -0.057 0.000 1.045 45 V CA -0.444 61.840 62.300 -0.026 0.000 0.938 45 V CB 1.568 33.379 31.823 -0.019 0.000 0.986 45 V HN 0.511 nan 8.190 nan 0.000 0.467 46 T N 5.509 119.990 114.554 -0.122 0.000 2.727 46 T HA 0.269 4.619 4.350 0.000 0.000 0.298 46 T C -0.622 173.928 174.700 -0.251 0.000 0.942 46 T CA 0.010 61.960 62.100 -0.251 0.000 0.997 46 T CB -0.040 68.609 68.868 -0.365 0.000 0.917 46 T HN 0.523 nan 8.240 nan 0.000 0.487 47 Y N 4.739 124.832 120.300 -0.346 0.000 2.454 47 Y HA 0.421 4.971 4.550 0.000 0.000 0.345 47 Y C -1.578 174.194 175.900 -0.214 0.000 0.970 47 Y CA -2.247 55.762 58.100 -0.152 0.000 1.204 47 Y CB 0.027 38.443 38.460 -0.073 0.000 1.122 47 Y HN 0.523 nan 8.280 nan 0.000 0.514 48 Y N 5.289 125.616 120.300 0.044 0.000 2.478 48 Y HA 0.255 4.805 4.550 0.000 0.000 0.329 48 Y C 0.339 176.185 175.900 -0.089 0.000 0.967 48 Y CA -1.062 56.961 58.100 -0.129 0.000 1.255 48 Y CB 0.526 38.951 38.460 -0.058 0.000 1.103 48 Y HN 0.568 nan 8.280 nan 0.000 0.497 49 N N 4.456 123.012 118.700 -0.241 0.000 2.408 49 N HA 0.221 4.961 4.740 0.000 0.000 0.257 49 N C -0.498 174.988 175.510 -0.040 0.000 1.064 49 N CA 0.107 53.071 53.050 -0.143 0.000 0.952 49 N CB 0.728 38.993 38.487 -0.370 0.000 1.093 49 N HN 0.767 nan 8.380 nan 0.000 0.490 50 L N 2.595 123.846 121.223 0.048 0.000 3.218 50 L HA 0.359 4.699 4.340 0.000 0.000 0.279 50 L C 1.101 178.017 176.870 0.076 0.000 1.287 50 L CA -0.608 54.262 54.840 0.049 0.000 1.024 50 L CB 0.724 42.822 42.059 0.066 0.000 1.409 50 L HN 0.439 nan 8.230 nan 0.000 0.580 51 G N 1.001 109.832 108.800 0.050 0.000 2.432 51 G HA2 0.612 4.572 3.960 0.000 0.000 0.257 51 G HA3 0.612 4.572 3.960 0.000 0.000 0.257 51 G C -0.497 174.425 174.900 0.036 0.000 1.238 51 G CA -0.122 45.018 45.100 0.067 0.000 0.838 51 G HN 0.148 nan 8.290 nan 0.000 0.547 52 I N 1.415 122.019 120.570 0.055 0.000 2.499 52 I HA 0.307 4.477 4.170 0.000 0.000 0.288 52 I C 0.308 176.440 176.117 0.025 0.000 1.048 52 I CA -0.910 60.407 61.300 0.028 0.000 1.062 52 I CB 2.380 40.401 38.000 0.035 0.000 1.238 52 I HN 0.419 nan 8.210 nan 0.000 0.426 53 R N 4.818 125.315 120.500 -0.005 0.000 2.640 53 R HA 0.189 4.529 4.340 0.000 0.000 0.270 53 R C 0.428 176.735 176.300 0.011 0.000 1.024 53 R CA 0.173 56.267 56.100 -0.011 0.000 1.085 53 R CB 0.183 30.459 30.300 -0.040 0.000 0.963 53 R HN 0.607 nan 8.270 nan 0.000 0.426 54 R N -0.353 120.158 120.500 0.018 0.000 3.922 54 R HA -0.190 4.150 4.340 0.000 0.000 0.447 54 R C -0.662 175.665 176.300 0.045 0.000 1.035 54 R CA 1.158 57.276 56.100 0.030 0.000 1.289 54 R CB -1.245 29.072 30.300 0.028 0.000 1.906 54 R HN 0.683 nan 8.270 nan 0.000 0.540 55 D N 1.493 121.926 120.400 0.054 0.000 2.458 55 D HA 0.075 4.715 4.640 0.000 0.000 0.243 55 D C 0.783 177.131 176.300 0.079 0.000 1.146 55 D CA 0.923 54.960 54.000 0.063 0.000 0.877 55 D CB 0.829 41.677 40.800 0.079 0.000 1.176 55 D HN 0.217 nan 8.370 nan 0.000 0.461 56 T N -1.428 113.155 114.554 0.049 0.000 2.897 56 T HA 0.294 4.644 4.350 0.000 0.000 0.278 56 T C 1.493 176.153 174.700 -0.066 0.000 0.981 56 T CA -0.186 61.942 62.100 0.046 0.000 0.973 56 T CB 1.207 70.100 68.868 0.041 0.000 1.092 56 T HN 0.212 nan 8.240 nan 0.000 0.543 57 S N 0.400 116.032 115.700 -0.112 0.000 2.419 57 S HA -0.128 4.342 4.470 0.000 0.000 0.235 57 S C 1.995 176.453 174.600 -0.236 0.000 1.019 57 S CA 1.319 59.274 58.200 -0.408 0.000 0.982 57 S CB -1.140 61.957 63.200 -0.172 0.000 0.789 57 S HN 0.650 nan 8.310 nan 0.000 0.490 58 S N 2.004 117.651 115.700 -0.088 0.000 2.371 58 S HA -0.049 4.421 4.470 0.000 0.000 0.224 58 S C 1.567 176.152 174.600 -0.025 0.000 1.029 58 S CA 1.012 59.188 58.200 -0.040 0.000 0.978 58 S CB -0.480 62.716 63.200 -0.007 0.000 0.833 58 S HN 0.576 nan 8.310 nan 0.000 0.466 59 D N 1.600 121.987 120.400 -0.022 0.000 2.104 59 D HA -0.056 4.584 4.640 0.000 0.000 0.194 59 D C 1.876 178.188 176.300 0.020 0.000 0.994 59 D CA 0.986 54.989 54.000 0.005 0.000 0.830 59 D CB -0.286 40.523 40.800 0.015 0.000 0.959 59 D HN 0.348 nan 8.370 nan 0.000 0.452 60 I N 1.488 122.041 120.570 -0.029 0.000 2.179 60 I HA -0.240 3.930 4.170 0.000 0.000 0.242 60 I C 2.626 178.837 176.117 0.157 0.000 1.088 60 I CA 0.971 62.287 61.300 0.027 0.000 1.357 60 I CB -0.253 37.634 38.000 -0.188 0.000 1.051 60 I HN -0.097 nan 8.210 nan 0.000 0.409 61 A N 0.598 123.449 122.820 0.052 0.000 1.948 61 A HA -0.229 4.091 4.320 0.000 0.000 0.220 61 A C 2.285 179.982 177.584 0.188 0.000 1.177 61 A CA 1.694 53.834 52.037 0.172 0.000 0.636 61 A CB -0.367 18.666 19.000 0.054 0.000 0.815 61 A HN 0.254 nan 8.150 nan 0.000 0.449 62 K N -0.647 119.809 120.400 0.094 0.000 2.228 62 K HA -0.066 4.254 4.320 0.000 0.000 0.202 62 K C 2.036 178.645 176.600 0.016 0.000 1.051 62 K CA 1.449 57.761 56.287 0.042 0.000 0.960 62 K CB -0.086 32.428 32.500 0.023 0.000 0.743 62 K HN 0.832 nan 8.250 nan 0.000 0.458 63 R N -0.069 120.466 120.500 0.058 0.000 2.279 63 R HA 0.045 4.385 4.340 0.000 0.000 0.195 63 R C 2.116 178.425 176.300 0.015 0.000 0.905 63 R CA -0.027 56.089 56.100 0.026 0.000 1.044 63 R CB -0.660 29.674 30.300 0.056 0.000 1.056 63 R HN 0.215 nan 8.270 nan 0.000 0.535 64 W N 1.722 123.074 121.300 0.087 0.000 2.363 64 W HA -0.128 4.532 4.660 0.000 0.000 0.296 64 W C 1.170 177.771 176.519 0.137 0.000 1.212 64 W CA 0.346 57.783 57.345 0.153 0.000 1.260 64 W CB -0.677 28.974 29.460 0.320 0.000 1.131 64 W HN 0.144 nan 8.180 nan 0.000 0.530 65 L N 2.596 122.980 121.223 -1.398 0.000 2.027 65 L HA -0.248 4.092 4.340 0.000 0.000 0.206 65 L C 3.262 179.816 176.870 -0.526 0.000 1.074 65 L CA 3.079 57.076 54.840 -1.405 0.000 0.745 65 L CB -1.019 40.357 42.059 -1.137 0.000 0.898 65 L HN 0.213 nan 8.230 nan 0.000 0.433 66 Q N -0.564 119.032 119.800 -0.340 0.000 2.077 66 Q HA -0.285 4.055 4.340 0.000 0.000 0.206 66 Q C 1.796 177.722 176.000 -0.123 0.000 0.989 66 Q CA 2.306 58.003 55.803 -0.176 0.000 0.853 66 Q CB -0.759 27.905 28.738 -0.124 0.000 0.907 66 Q HN 0.687 nan 8.270 nan 0.000 0.418 67 E N 0.510 120.651 120.200 -0.099 0.000 2.046 67 E HA -0.084 4.266 4.350 0.000 0.000 0.190 67 E C 2.262 178.816 176.600 -0.077 0.000 0.982 67 E CA 1.245 57.607 56.400 -0.064 0.000 0.800 67 E CB 0.110 29.802 29.700 -0.014 0.000 0.756 67 E HN 0.191 nan 8.360 nan 0.000 0.449 68 V N 1.809 121.708 119.914 -0.025 0.000 2.515 68 V HA -0.218 3.902 4.120 0.000 0.000 0.250 68 V C 2.510 178.565 176.094 -0.066 0.000 1.058 68 V CA 1.860 64.141 62.300 -0.031 0.000 1.064 68 V CB -0.489 31.435 31.823 0.169 0.000 0.675 68 V HN 0.339 nan 8.190 nan 0.000 0.461 69 S N 0.032 115.721 115.700 -0.018 0.000 2.442 69 S HA -0.082 4.388 4.470 0.000 0.000 0.236 69 S C 1.770 176.386 174.600 0.027 0.000 1.007 69 S CA 1.267 59.496 58.200 0.049 0.000 0.965 69 S CB -0.503 62.701 63.200 0.007 0.000 0.773 69 S HN 0.569 nan 8.310 nan 0.000 0.504 70 L N -0.465 120.737 121.223 -0.034 0.000 2.509 70 L HA 0.269 4.609 4.340 0.000 0.000 0.222 70 L C 2.678 179.509 176.870 -0.065 0.000 1.123 70 L CA 0.472 55.290 54.840 -0.036 0.000 0.856 70 L CB -0.113 41.903 42.059 -0.071 0.000 0.985 70 L HN 0.246 nan 8.230 nan 0.000 0.456 71 R N -1.251 119.166 120.500 -0.137 0.000 2.369 71 R HA 0.337 4.677 4.340 0.000 0.000 0.210 71 R C 0.094 176.434 176.300 0.068 0.000 0.881 71 R CA 0.032 55.975 56.100 -0.262 0.000 1.031 71 R CB 0.745 30.585 30.300 -0.766 0.000 1.184 71 R HN 0.105 nan 8.270 nan 0.000 0.581 72 L N 0.073 121.326 121.223 0.050 0.000 2.319 72 L HA 0.520 4.860 4.340 0.000 0.000 0.267 72 L C -0.494 176.453 176.870 0.129 0.000 1.011 72 L CA -0.965 53.934 54.840 0.098 0.000 0.818 72 L CB 1.903 43.738 42.059 -0.373 0.000 1.316 72 L HN 0.111 nan 8.230 nan 0.000 0.432 73 H N 0.838 119.755 119.070 -0.254 0.000 3.046 73 H HA 0.133 4.689 4.556 0.000 0.000 0.363 73 H C -0.420 174.727 175.328 -0.301 0.000 1.203 73 H CA -0.565 55.278 56.048 -0.342 0.000 1.169 73 H CB 2.549 31.907 29.762 -0.673 0.000 1.851 73 H HN 0.692 nan 8.280 nan 0.000 0.546 74 K N 1.473 121.729 120.400 -0.239 0.000 2.280 74 K HA -0.081 4.239 4.320 0.000 0.000 0.202 74 K C 0.632 177.267 176.600 0.058 0.000 1.047 74 K CA 1.573 57.829 56.287 -0.052 0.000 0.942 74 K CB 0.207 32.644 32.500 -0.105 0.000 0.739 74 K HN 0.487 nan 8.250 nan 0.000 0.457 75 E N 0.070 120.386 120.200 0.193 0.000 2.358 75 E HA -0.038 4.312 4.350 0.000 0.000 0.195 75 E C -0.339 176.316 176.600 0.092 0.000 1.010 75 E CA 0.431 56.894 56.400 0.106 0.000 0.856 75 E CB 0.076 29.807 29.700 0.052 0.000 0.795 75 E HN 0.477 nan 8.360 nan 0.000 0.504 76 Y N -2.042 118.378 120.300 0.200 0.000 2.609 76 Y HA 0.438 4.988 4.550 0.000 0.000 0.342 76 Y C -0.412 175.602 175.900 0.191 0.000 1.058 76 Y CA -2.080 56.114 58.100 0.156 0.000 1.055 76 Y CB 0.111 38.638 38.460 0.112 0.000 1.292 76 Y HN -0.342 nan 8.280 nan 0.000 0.476 77 N N 1.463 120.426 118.700 0.438 0.000 2.411 77 N HA 0.182 4.922 4.740 0.000 0.000 0.265 77 N C -0.972 174.734 175.510 0.327 0.000 1.266 77 N CA 0.438 53.734 53.050 0.410 0.000 0.889 77 N CB 0.562 39.287 38.487 0.396 0.000 1.069 77 N HN 0.640 nan 8.380 nan 0.000 0.476 78 S N 1.435 117.305 115.700 0.282 0.000 2.549 78 S HA 0.688 5.158 4.470 0.000 0.000 0.280 78 S C -1.158 173.497 174.600 0.092 0.000 1.109 78 S CA -0.672 57.629 58.200 0.168 0.000 0.905 78 S CB 2.011 65.332 63.200 0.203 0.000 1.081 78 S HN 0.435 nan 8.310 nan 0.000 0.477 79 L N 2.689 123.868 121.223 -0.073 0.000 2.543 79 L HA 0.753 5.093 4.340 0.000 0.000 0.265 79 L C -1.449 175.319 176.870 -0.171 0.000 0.945 79 L CA -0.474 54.314 54.840 -0.086 0.000 0.869 79 L CB 1.727 43.608 42.059 -0.297 0.000 1.294 79 L HN 0.505 nan 8.230 nan 0.000 0.405 80 V N 6.009 125.861 119.914 -0.104 0.000 2.459 80 V HA 0.808 4.928 4.120 0.000 0.000 0.295 80 V C -1.171 174.793 176.094 -0.218 0.000 1.029 80 V CA -0.305 61.846 62.300 -0.249 0.000 0.874 80 V CB 2.026 33.684 31.823 -0.275 0.000 0.985 80 V HN 0.593 nan 8.190 nan 0.000 0.438 81 V N 7.682 127.414 119.914 -0.302 0.000 2.444 81 V HA 0.537 4.657 4.120 0.000 0.000 0.294 81 V C -0.678 175.405 176.094 -0.018 0.000 1.022 81 V CA -0.489 61.817 62.300 0.010 0.000 0.850 81 V CB 1.387 33.367 31.823 0.263 0.000 0.992 81 V HN 0.744 nan 8.190 nan 0.000 0.426 82 F N 2.268 122.391 119.950 0.289 0.000 2.450 82 F HA 0.722 5.250 4.527 0.000 0.000 0.332 82 F C 0.601 176.574 175.800 0.288 0.000 1.093 82 F CA -0.348 57.840 58.000 0.314 0.000 1.003 82 F CB 2.115 41.284 39.000 0.281 0.000 1.151 82 F HN 0.423 nan 8.300 nan 0.000 0.474 83 S N 4.218 120.241 115.700 0.539 0.000 2.706 83 S HA 0.724 5.194 4.470 0.000 0.000 0.270 83 S C -1.347 173.503 174.600 0.417 0.000 1.163 83 S CA -0.474 57.939 58.200 0.355 0.000 1.042 83 S CB 0.060 63.568 63.200 0.513 0.000 1.079 83 S HN 0.550 nan 8.310 nan 0.000 0.474 84 F N 0.986 121.128 119.950 0.320 0.000 2.817 84 F HA 0.899 5.426 4.527 0.000 0.000 0.317 84 F C 0.695 176.626 175.800 0.219 0.000 1.168 84 F CA -0.268 57.888 58.000 0.260 0.000 0.911 84 F CB 0.530 39.664 39.000 0.224 0.000 1.337 84 F HN 0.770 nan 8.300 nan 0.000 0.464 85 G N 0.183 109.286 108.800 0.506 0.000 2.617 85 G HA2 -0.242 3.718 3.960 0.000 0.000 0.197 85 G HA3 -0.242 3.718 3.960 0.000 0.000 0.197 85 G C 0.744 175.798 174.900 0.257 0.000 1.017 85 G CA 0.046 45.356 45.100 0.351 0.000 0.713 85 G HN 1.164 nan 8.290 nan 0.000 0.481 86 L N 1.259 122.646 121.223 0.272 0.000 2.021 86 L HA -0.102 4.238 4.340 0.000 0.000 0.215 86 L C 2.454 179.450 176.870 0.210 0.000 1.074 86 L CA 2.639 57.637 54.840 0.263 0.000 0.760 86 L CB -0.349 41.883 42.059 0.287 0.000 0.889 86 L HN 0.348 nan 8.230 nan 0.000 0.433 87 N N 0.009 118.815 118.700 0.178 0.000 2.331 87 N HA -0.169 4.571 4.740 0.000 0.000 0.180 87 N C 1.330 176.916 175.510 0.126 0.000 1.019 87 N CA 1.507 54.639 53.050 0.136 0.000 0.881 87 N CB -0.414 38.135 38.487 0.104 0.000 0.972 87 N HN 0.469 nan 8.380 nan 0.000 0.435 88 D N -0.171 120.314 120.400 0.143 0.000 2.133 88 D HA -0.131 4.509 4.640 0.000 0.000 0.195 88 D C 1.880 178.238 176.300 0.096 0.000 0.997 88 D CA 1.689 55.758 54.000 0.116 0.000 0.840 88 D CB -0.374 40.508 40.800 0.137 0.000 0.947 88 D HN 0.425 nan 8.370 nan 0.000 0.452 89 T N -3.076 111.544 114.554 0.108 0.000 3.100 89 T HA 0.057 4.407 4.350 0.000 0.000 0.253 89 T C 0.816 175.564 174.700 0.079 0.000 1.118 89 T CA -0.158 61.993 62.100 0.084 0.000 1.058 89 T CB -0.323 68.598 68.868 0.088 0.000 0.953 89 T HN -0.159 nan 8.240 nan 0.000 0.515 90 T N 3.628 118.241 114.554 0.099 0.000 2.908 90 T HA 0.252 4.602 4.350 0.000 0.000 0.301 90 T C 0.190 174.927 174.700 0.063 0.000 1.019 90 T CA -0.104 62.052 62.100 0.093 0.000 1.152 90 T CB 0.133 69.069 68.868 0.113 0.000 0.966 90 T HN 0.324 nan 8.240 nan 0.000 0.540 91 L N 4.152 125.404 121.223 0.047 0.000 2.313 91 L HA 0.331 4.671 4.340 0.000 0.000 0.282 91 L C 0.805 177.697 176.870 0.036 0.000 1.092 91 L CA -0.014 54.846 54.840 0.034 0.000 0.831 91 L CB 0.400 42.472 42.059 0.021 0.000 1.159 91 L HN 0.621 nan 8.230 nan 0.000 0.442 92 E N 3.661 123.881 120.200 0.033 0.000 2.199 92 E HA 0.204 4.554 4.350 0.000 0.000 0.265 92 E C -0.564 176.050 176.600 0.023 0.000 0.882 92 E CA -0.760 55.658 56.400 0.030 0.000 0.759 92 E CB 1.261 30.980 29.700 0.032 0.000 1.148 92 E HN 0.480 nan 8.360 nan 0.000 0.412 93 N N 2.255 120.967 118.700 0.021 0.000 2.714 93 N HA -0.241 4.499 4.740 0.000 0.000 0.252 93 N C 0.640 176.158 175.510 0.015 0.000 1.014 93 N CA 1.445 54.504 53.050 0.016 0.000 0.735 93 N CB -1.218 37.279 38.487 0.015 0.000 0.924 93 N HN 1.029 nan 8.380 nan 0.000 0.540 94 G N -1.442 107.366 108.800 0.015 0.000 2.176 94 G HA2 -0.357 3.603 3.960 0.000 0.000 0.253 94 G HA3 -0.357 3.603 3.960 0.000 0.000 0.253 94 G C -0.046 174.862 174.900 0.013 0.000 0.979 94 G CA 0.979 46.086 45.100 0.012 0.000 0.641 94 G HN 0.869 nan 8.290 nan 0.000 0.530 95 K N -0.546 119.864 120.400 0.016 0.000 2.482 95 K HA 0.692 5.012 4.320 0.000 0.000 0.257 95 K C -3.385 173.229 176.600 0.024 0.000 0.969 95 K CA -2.399 53.898 56.287 0.017 0.000 0.842 95 K CB 2.583 35.093 32.500 0.015 0.000 1.359 95 K HN -0.052 nan 8.250 nan 0.000 0.441 96 P HA 0.031 nan 4.420 nan 0.000 0.265 96 P C 0.128 177.449 177.300 0.036 0.000 1.187 96 P CA -0.053 63.068 63.100 0.034 0.000 0.766 96 P CB 0.467 32.187 31.700 0.033 0.000 0.820 97 R N 1.189 121.716 120.500 0.045 0.000 2.117 97 R HA -0.057 4.283 4.340 0.000 0.000 0.243 97 R C 0.152 176.476 176.300 0.039 0.000 1.143 97 R CA 1.157 57.283 56.100 0.043 0.000 0.968 97 R CB -0.247 30.084 30.300 0.052 0.000 0.863 97 R HN 0.332 nan 8.270 nan 0.000 0.444 98 V N 0.975 120.917 119.914 0.045 0.000 2.638 98 V HA 0.124 4.244 4.120 0.000 0.000 0.306 98 V C -0.046 176.072 176.094 0.040 0.000 1.052 98 V CA -0.942 61.383 62.300 0.041 0.000 0.885 98 V CB 1.837 33.689 31.823 0.049 0.000 0.999 98 V HN 0.284 nan 8.190 nan 0.000 0.424 99 S N 4.005 119.723 115.700 0.031 0.000 2.579 99 S HA 0.205 4.675 4.470 0.000 0.000 0.275 99 S C 1.109 175.726 174.600 0.029 0.000 1.345 99 S CA -0.200 58.016 58.200 0.026 0.000 1.031 99 S CB 0.797 64.008 63.200 0.019 0.000 0.892 99 S HN 0.679 nan 8.310 nan 0.000 0.529 100 I N 2.632 123.216 120.570 0.023 0.000 2.208 100 I HA -0.121 4.049 4.170 0.000 0.000 0.245 100 I C 2.421 178.549 176.117 0.019 0.000 1.097 100 I CA 1.934 63.246 61.300 0.021 0.000 1.363 100 I CB -1.366 36.639 38.000 0.009 0.000 1.051 100 I HN 0.903 nan 8.210 nan 0.000 0.413 101 A N -0.385 122.443 122.820 0.014 0.000 1.908 101 A HA -0.241 4.079 4.320 0.000 0.000 0.218 101 A C 2.312 179.907 177.584 0.017 0.000 1.181 101 A CA 1.947 53.991 52.037 0.011 0.000 0.627 101 A CB -0.780 18.224 19.000 0.008 0.000 0.818 101 A HN 0.580 nan 8.150 nan 0.000 0.445 102 E N -0.975 119.238 120.200 0.022 0.000 2.106 102 E HA -0.118 4.232 4.350 0.000 0.000 0.192 102 E C 2.096 178.717 176.600 0.035 0.000 0.984 102 E CA 1.485 57.899 56.400 0.024 0.000 0.806 102 E CB -0.222 29.492 29.700 0.023 0.000 0.750 102 E HN 0.626 nan 8.360 nan 0.000 0.458 103 T N 1.483 116.067 114.554 0.049 0.000 2.684 103 T HA -0.154 4.196 4.350 0.000 0.000 0.267 103 T C 1.977 176.727 174.700 0.082 0.000 1.036 103 T CA 1.002 63.152 62.100 0.084 0.000 1.148 103 T CB -0.184 68.746 68.868 0.104 0.000 0.863 103 T HN 0.121 nan 8.240 nan 0.000 0.436 104 I N 0.817 121.415 120.570 0.048 0.000 2.179 104 I HA -0.182 3.988 4.170 0.000 0.000 0.242 104 I C 2.622 178.755 176.117 0.026 0.000 1.088 104 I CA 1.339 62.656 61.300 0.028 0.000 1.357 104 I CB -0.327 37.676 38.000 0.005 0.000 1.051 104 I HN 0.196 nan 8.210 nan 0.000 0.409 105 K N 1.041 121.455 120.400 0.023 0.000 2.063 105 K HA -0.224 4.096 4.320 0.000 0.000 0.208 105 K C 1.959 178.572 176.600 0.023 0.000 1.048 105 K CA 1.802 58.100 56.287 0.019 0.000 0.928 105 K CB -0.045 32.465 32.500 0.017 0.000 0.713 105 K HN 0.247 nan 8.250 nan 0.000 0.442 106 N N 0.073 118.789 118.700 0.025 0.000 2.120 106 N HA -0.107 4.633 4.740 0.000 0.000 0.188 106 N C 1.697 177.212 175.510 0.009 0.000 1.024 106 N CA 1.777 54.832 53.050 0.008 0.000 0.852 106 N CB -0.631 37.843 38.487 -0.021 0.000 1.003 106 N HN 0.248 nan 8.380 nan 0.000 0.424 107 T N 1.396 115.990 114.554 0.067 0.000 2.708 107 T HA -0.035 4.315 4.350 0.000 0.000 0.266 107 T C 1.996 176.699 174.700 0.005 0.000 1.037 107 T CA 0.883 63.047 62.100 0.106 0.000 1.146 107 T CB -0.018 68.944 68.868 0.157 0.000 0.865 107 T HN 0.258 nan 8.240 nan 0.000 0.435 108 R N 0.786 121.289 120.500 0.006 0.000 2.091 108 R HA -0.119 4.221 4.340 0.000 0.000 0.238 108 R C 2.599 178.899 176.300 -0.001 0.000 1.136 108 R CA 1.602 57.699 56.100 -0.004 0.000 0.959 108 R CB -0.251 30.051 30.300 0.003 0.000 0.856 108 R HN 0.551 nan 8.270 nan 0.000 0.437 109 E N 0.921 121.129 120.200 0.013 0.000 2.047 109 E HA -0.176 4.174 4.350 0.000 0.000 0.191 109 E C 1.998 178.635 176.600 0.062 0.000 0.987 109 E CA 1.018 57.446 56.400 0.047 0.000 0.799 109 E CB -0.005 29.731 29.700 0.060 0.000 0.752 109 E HN 0.275 nan 8.360 nan 0.000 0.449 110 I N 0.971 121.524 120.570 -0.028 0.000 2.142 110 I HA -0.309 3.861 4.170 0.000 0.000 0.240 110 I C 2.472 178.372 176.117 -0.362 0.000 1.078 110 I CA 1.060 62.220 61.300 -0.233 0.000 1.343 110 I CB -0.195 37.468 38.000 -0.562 0.000 1.046 110 I HN 0.200 nan 8.210 nan 0.000 0.405 111 L N -0.326 120.727 121.223 -0.283 0.000 2.093 111 L HA -0.155 4.185 4.340 0.000 0.000 0.208 111 L C 2.576 179.426 176.870 -0.035 0.000 1.085 111 L CA 1.276 56.003 54.840 -0.189 0.000 0.755 111 L CB -0.892 41.106 42.059 -0.103 0.000 0.904 111 L HN 0.260 nan 8.230 nan 0.000 0.435 112 T N -0.857 113.699 114.554 0.003 0.000 2.737 112 T HA -0.187 4.163 4.350 0.000 0.000 0.265 112 T C 1.921 176.675 174.700 0.090 0.000 1.038 112 T CA 1.201 63.327 62.100 0.044 0.000 1.144 112 T CB -0.118 68.774 68.868 0.039 0.000 0.866 112 T HN 0.371 nan 8.240 nan 0.000 0.434 113 Q N 0.655 120.548 119.800 0.155 0.000 2.050 113 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 113 Q C 2.778 178.981 176.000 0.337 0.000 0.980 113 Q CA 1.424 57.385 55.803 0.264 0.000 0.840 113 Q CB -0.341 28.652 28.738 0.424 0.000 0.898 113 Q HN 0.541 nan 8.270 nan 0.000 0.424 114 A N 2.580 125.607 122.820 0.344 0.000 1.877 114 A HA -0.244 4.076 4.320 0.000 0.000 0.216 114 A C 2.064 179.796 177.584 0.248 0.000 1.186 114 A CA 1.941 54.195 52.037 0.361 0.000 0.620 114 A CB -0.592 18.439 19.000 0.052 0.000 0.822 114 A HN 0.421 nan 8.150 nan 0.000 0.443 115 K N -0.176 120.317 120.400 0.155 0.000 2.280 115 K HA -0.099 4.221 4.320 0.000 0.000 0.202 115 K C 1.528 178.169 176.600 0.069 0.000 1.047 115 K CA 1.609 57.968 56.287 0.121 0.000 0.942 115 K CB -0.195 32.360 32.500 0.092 0.000 0.739 115 K HN 0.392 nan 8.250 nan 0.000 0.457 116 K N 0.459 120.888 120.400 0.048 0.000 2.366 116 K HA 0.081 4.401 4.320 0.000 0.000 0.198 116 K C 1.736 178.288 176.600 -0.081 0.000 1.044 116 K CA 0.642 56.928 56.287 -0.000 0.000 0.973 116 K CB 0.125 32.632 32.500 0.012 0.000 0.767 116 K HN 0.191 nan 8.250 nan 0.000 0.475 117 L N -1.220 119.899 121.223 -0.173 0.000 2.547 117 L HA 0.173 4.513 4.340 0.000 0.000 0.218 117 L C -0.184 176.304 176.870 -0.635 0.000 1.048 117 L CA 0.023 54.533 54.840 -0.551 0.000 0.859 117 L CB 0.443 41.927 42.059 -0.958 0.000 1.128 117 L HN -0.015 nan 8.230 nan 0.000 0.483 118 Y N -1.799 118.585 120.300 0.140 0.000 2.597 118 Y HA 0.448 4.998 4.550 0.000 0.000 0.340 118 Y C -2.539 173.454 175.900 0.155 0.000 1.097 118 Y CA -3.288 54.898 58.100 0.143 0.000 1.037 118 Y CB -0.017 38.539 38.460 0.161 0.000 1.305 118 Y HN -0.256 nan 8.280 nan 0.000 0.463 119 P HA 0.138 nan 4.420 nan 0.000 0.265 119 P C -1.070 176.395 177.300 0.276 0.000 1.193 119 P CA 0.138 63.415 63.100 0.294 0.000 0.765 119 P CB 0.810 32.756 31.700 0.411 0.000 0.823 120 V N 4.969 125.021 119.914 0.230 0.000 2.888 120 V HA 0.585 4.705 4.120 0.000 0.000 0.309 120 V C -1.167 175.071 176.094 0.239 0.000 1.114 120 V CA -0.676 61.772 62.300 0.246 0.000 0.940 120 V CB 1.689 33.693 31.823 0.303 0.000 1.021 120 V HN 0.324 nan 8.190 nan 0.000 0.426 124 S N 4.486 119.811 115.700 -0.625 0.000 2.587 124 S HA 0.430 4.900 4.470 0.000 0.000 0.260 124 S C -2.500 172.063 174.600 -0.062 0.000 1.353 124 S CA -0.718 57.297 58.200 -0.307 0.000 0.995 124 S CB 0.081 63.077 63.200 -0.341 0.000 0.912 124 S HN 0.347 nan 8.310 nan 0.000 0.568 125 P HA 0.307 nan 4.420 nan 0.000 0.268 125 P C -0.767 176.678 177.300 0.241 0.000 1.208 125 P CA -0.066 63.179 63.100 0.243 0.000 0.777 125 P CB 0.178 32.036 31.700 0.265 0.000 0.875 126 A N 3.503 126.488 122.820 0.274 0.000 2.311 126 A HA 0.691 5.011 4.320 0.000 0.000 0.334 126 A C -2.491 175.116 177.584 0.038 0.000 1.139 126 A CA -2.031 49.917 52.037 -0.149 0.000 0.830 126 A CB -0.259 18.393 19.000 -0.579 0.000 1.234 126 A HN 0.348 nan 8.150 nan 0.000 0.483 127 P HA 0.229 nan 4.420 nan 0.000 0.268 127 P C -1.360 176.168 177.300 0.381 0.000 1.205 127 P CA 0.676 63.625 63.100 -0.252 0.000 0.771 127 P CB 0.119 31.470 31.700 -0.581 0.000 0.858 128 Y N 3.908 124.342 120.300 0.224 0.000 2.362 128 Y HA 0.416 4.966 4.550 0.000 0.000 0.326 128 Y C -1.864 174.114 175.900 0.130 0.000 1.083 128 Y CA -1.494 56.736 58.100 0.217 0.000 1.073 128 Y CB 0.945 39.573 38.460 0.279 0.000 1.211 128 Y HN 0.178 nan 8.280 nan 0.000 0.433 129 I N 5.714 126.343 120.570 0.099 0.000 2.354 129 I HA 0.357 4.527 4.170 0.000 0.000 0.292 129 I C -0.423 175.572 176.117 -0.204 0.000 0.989 129 I CA -0.467 60.778 61.300 -0.092 0.000 1.188 129 I CB 1.636 39.627 38.000 -0.015 0.000 1.342 129 I HN 0.727 nan 8.210 nan 0.000 0.457 130 E N 4.414 124.411 120.200 -0.338 0.000 2.235 130 E HA 0.123 4.473 4.350 0.000 0.000 0.252 130 E C 0.499 177.024 176.600 -0.125 0.000 0.886 130 E CA -0.138 56.097 56.400 -0.276 0.000 0.767 130 E CB 1.680 31.069 29.700 -0.519 0.000 1.205 130 E HN 0.490 nan 8.360 nan 0.000 0.421 131 Q N 3.181 122.950 119.800 -0.050 0.000 2.112 131 Q HA -0.275 4.065 4.340 0.000 0.000 0.206 131 Q C 1.895 177.878 176.000 -0.028 0.000 0.987 131 Q CA 2.651 58.436 55.803 -0.029 0.000 0.858 131 Q CB -0.213 28.521 28.738 -0.006 0.000 0.905 131 Q HN 0.801 nan 8.270 nan 0.000 0.420 132 Q N -0.917 118.869 119.800 -0.023 0.000 2.364 132 Q HA -0.086 4.254 4.340 0.000 0.000 0.207 132 Q C 0.108 176.092 176.000 -0.026 0.000 0.970 132 Q CA 1.544 57.338 55.803 -0.015 0.000 0.888 132 Q CB 0.065 28.803 28.738 -0.000 0.000 0.951 132 Q HN 0.377 nan 8.270 nan 0.000 0.469 133 D N 0.848 121.217 120.400 -0.052 0.000 2.441 133 D HA 0.203 4.843 4.640 0.000 0.000 0.287 133 D C -1.984 174.276 176.300 -0.067 0.000 1.198 133 D CA -2.433 51.533 54.000 -0.058 0.000 0.894 133 D CB 1.389 42.142 40.800 -0.077 0.000 1.070 133 D HN -0.031 nan 8.370 nan 0.000 0.499 134 P HA -0.050 nan 4.420 nan 0.000 0.219 134 P C 1.381 178.662 177.300 -0.032 0.000 1.146 134 P CA 0.679 63.758 63.100 -0.036 0.000 0.808 134 P CB 0.253 31.939 31.700 -0.023 0.000 0.779 135 G N -0.047 108.735 108.800 -0.029 0.000 2.598 135 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 135 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 135 G C 1.772 176.658 174.900 -0.023 0.000 1.131 135 G CA 0.076 45.163 45.100 -0.022 0.000 0.785 135 G HN 0.239 nan 8.290 nan 0.000 0.539 136 R N 0.368 120.844 120.500 -0.040 0.000 2.091 136 R HA -0.066 4.274 4.340 0.000 0.000 0.238 136 R C 2.505 178.809 176.300 0.006 0.000 1.136 136 R CA 1.514 57.592 56.100 -0.037 0.000 0.959 136 R CB -0.287 29.941 30.300 -0.119 0.000 0.856 136 R HN 0.332 nan 8.270 nan 0.000 0.437 137 R N 0.048 120.560 120.500 0.021 0.000 2.073 137 R HA -0.176 4.164 4.340 0.000 0.000 0.234 137 R C 2.345 178.647 176.300 0.003 0.000 1.134 137 R CA 1.783 57.934 56.100 0.084 0.000 0.952 137 R CB -0.227 30.139 30.300 0.110 0.000 0.850 137 R HN 0.040 nan 8.270 nan 0.000 0.433 138 R N 0.979 121.470 120.500 -0.015 0.000 2.081 138 R HA -0.047 4.293 4.340 0.000 0.000 0.235 138 R C 2.174 178.438 176.300 -0.061 0.000 1.131 138 R CA 1.724 57.797 56.100 -0.044 0.000 0.960 138 R CB -0.379 29.903 30.300 -0.029 0.000 0.856 138 R HN 0.242 nan 8.270 nan 0.000 0.436 139 R N -0.845 119.633 120.500 -0.037 0.000 2.096 139 R HA -0.068 4.272 4.340 0.000 0.000 0.235 139 R C 2.106 178.378 176.300 -0.047 0.000 1.127 139 R CA 1.920 58.002 56.100 -0.030 0.000 0.968 139 R CB -0.476 29.820 30.300 -0.006 0.000 0.861 139 R HN 0.297 nan 8.270 nan 0.000 0.440 140 T N 1.395 115.916 114.554 -0.054 0.000 2.746 140 T HA -0.073 4.277 4.350 0.000 0.000 0.267 140 T C 1.947 176.488 174.700 -0.264 0.000 1.039 140 T CA 1.105 63.152 62.100 -0.088 0.000 1.142 140 T CB -0.113 68.766 68.868 0.018 0.000 0.866 140 T HN 0.148 nan 8.240 nan 0.000 0.444 141 I N 1.178 121.532 120.570 -0.360 0.000 2.252 141 I HA -0.145 4.025 4.170 0.000 0.000 0.245 141 I C 2.271 178.255 176.117 -0.222 0.000 1.102 141 I CA 1.097 62.146 61.300 -0.417 0.000 1.385 141 I CB -0.307 37.472 38.000 -0.368 0.000 1.064 141 I HN 0.100 nan 8.210 nan 0.000 0.414 142 D N 0.741 121.054 120.400 -0.145 0.000 2.144 142 D HA -0.172 4.468 4.640 0.000 0.000 0.199 142 D C 2.121 178.370 176.300 -0.085 0.000 0.984 142 D CA 1.113 55.056 54.000 -0.096 0.000 0.834 142 D CB -0.224 40.537 40.800 -0.066 0.000 0.955 142 D HN 0.267 nan 8.370 nan 0.000 0.465 143 L N 0.175 121.353 121.223 -0.076 0.000 2.027 143 L HA -0.163 4.177 4.340 0.000 0.000 0.206 143 L C 2.343 179.174 176.870 -0.065 0.000 1.074 143 L CA 1.308 56.121 54.840 -0.045 0.000 0.745 143 L CB -0.310 41.746 42.059 -0.005 0.000 0.898 143 L HN -0.077 nan 8.230 nan 0.000 0.433 144 S N -0.797 114.850 115.700 -0.088 0.000 2.370 144 S HA -0.273 4.197 4.470 0.000 0.000 0.226 144 S C 1.925 176.460 174.600 -0.108 0.000 1.033 144 S CA 1.747 59.915 58.200 -0.053 0.000 1.011 144 S CB -0.247 62.900 63.200 -0.088 0.000 0.852 144 S HN 0.599 nan 8.310 nan 0.000 0.457 145 Q N -0.197 119.531 119.800 -0.120 0.000 2.135 145 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 145 Q C 2.446 178.354 176.000 -0.153 0.000 0.981 145 Q CA 1.281 57.008 55.803 -0.126 0.000 0.856 145 Q CB -0.188 28.491 28.738 -0.099 0.000 0.902 145 Q HN 0.544 nan 8.270 nan 0.000 0.425 146 Q N 0.439 120.161 119.800 -0.129 0.000 2.123 146 Q HA -0.054 4.286 4.340 0.000 0.000 0.199 146 Q C 2.253 178.150 176.000 -0.172 0.000 0.966 146 Q CA 0.921 56.653 55.803 -0.119 0.000 0.845 146 Q CB -0.192 28.504 28.738 -0.071 0.000 0.907 146 Q HN 0.436 nan 8.270 nan 0.000 0.439 147 L N 0.202 121.291 121.223 -0.224 0.000 2.046 147 L HA -0.171 4.169 4.340 0.000 0.000 0.208 147 L C 2.469 178.955 176.870 -0.639 0.000 1.077 147 L CA 1.184 55.820 54.840 -0.341 0.000 0.747 147 L CB -0.770 41.115 42.059 -0.290 0.000 0.896 147 L HN 0.118 nan 8.230 nan 0.000 0.432 148 A N 0.189 122.498 122.820 -0.851 0.000 1.940 148 A HA -0.177 4.143 4.320 0.000 0.000 0.219 148 A C 2.269 179.641 177.584 -0.353 0.000 1.176 148 A CA 1.523 53.068 52.037 -0.819 0.000 0.631 148 A CB -0.674 18.034 19.000 -0.487 0.000 0.814 148 A HN 0.371 nan 8.150 nan 0.000 0.446 149 L N -0.781 120.296 121.223 -0.243 0.000 2.056 149 L HA -0.139 4.201 4.340 0.000 0.000 0.207 149 L C 2.534 179.336 176.870 -0.114 0.000 1.078 149 L CA 0.949 55.707 54.840 -0.137 0.000 0.749 149 L CB -0.547 41.450 42.059 -0.103 0.000 0.901 149 L HN 0.243 nan 8.230 nan 0.000 0.433 150 V N -0.876 118.959 119.914 -0.132 0.000 2.295 150 V HA -0.338 3.782 4.120 0.000 0.000 0.246 150 V C 2.609 178.657 176.094 -0.076 0.000 1.049 150 V CA 1.924 64.170 62.300 -0.089 0.000 1.024 150 V CB -0.538 31.237 31.823 -0.081 0.000 0.648 150 V HN 0.559 nan 8.190 nan 0.000 0.447 151 C N -0.536 118.694 119.300 -0.117 0.000 2.413 151 C HA -0.214 4.246 4.460 0.000 0.000 0.276 151 C C 2.855 177.840 174.990 -0.007 0.000 1.248 151 C CA 1.583 60.577 59.018 -0.041 0.000 1.742 151 C CB -1.052 26.677 27.740 -0.020 0.000 2.017 151 C HN 0.694 nan 8.230 nan 0.000 0.481 152 Q N 0.671 120.450 119.800 -0.034 0.000 2.124 152 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 152 Q C 1.476 177.471 176.000 -0.007 0.000 0.977 152 Q CA 1.826 57.624 55.803 -0.009 0.000 0.850 152 Q CB -0.233 28.491 28.738 -0.022 0.000 0.901 152 Q HN 0.551 nan 8.270 nan 0.000 0.429 153 D N 0.331 120.719 120.400 -0.020 0.000 2.218 153 D HA -0.089 4.551 4.640 0.000 0.000 0.204 153 D C 1.375 177.674 176.300 -0.001 0.000 0.976 153 D CA 0.934 54.926 54.000 -0.012 0.000 0.853 153 D CB 0.140 40.928 40.800 -0.019 0.000 0.939 153 D HN 0.341 nan 8.370 nan 0.000 0.481 154 L N -0.002 121.223 121.223 0.004 0.000 2.728 154 L HA 0.094 4.434 4.340 0.000 0.000 0.238 154 L C -0.230 176.656 176.870 0.027 0.000 1.143 154 L CA -0.130 54.719 54.840 0.015 0.000 0.937 154 L CB 0.330 42.398 42.059 0.015 0.000 1.225 154 L HN -0.201 nan 8.230 nan 0.000 0.507 155 D N 0.812 121.229 120.400 0.029 0.000 2.723 155 D HA -0.135 4.505 4.640 0.000 0.000 0.236 155 D C -0.327 176.006 176.300 0.055 0.000 1.138 155 D CA 0.533 54.554 54.000 0.036 0.000 0.676 155 D CB -1.146 39.669 40.800 0.025 0.000 1.069 155 D HN 0.011 nan 8.370 nan 0.000 0.430 156 V N 0.598 120.558 119.914 0.077 0.000 2.398 156 V HA 0.348 4.468 4.120 0.000 0.000 0.286 156 V C -1.833 174.368 176.094 0.178 0.000 1.026 156 V CA -1.485 60.887 62.300 0.120 0.000 0.868 156 V CB 1.809 33.709 31.823 0.130 0.000 0.982 156 V HN -0.103 nan 8.190 nan 0.000 0.443 157 P HA 0.149 nan 4.420 nan 0.000 0.268 157 P C -1.352 176.298 177.300 0.584 0.000 1.204 157 P CA 0.122 63.418 63.100 0.326 0.000 0.768 157 P CB 0.145 31.918 31.700 0.121 0.000 0.842 158 Y N 3.952 124.499 120.300 0.412 0.000 2.350 158 Y HA 0.543 5.093 4.550 0.000 0.000 0.338 158 Y C -1.258 174.624 175.900 -0.030 0.000 0.961 158 Y CA -1.307 56.914 58.100 0.202 0.000 1.100 158 Y CB 1.249 39.744 38.460 0.059 0.000 1.179 158 Y HN 0.186 nan 8.280 nan 0.000 0.454 159 L N 6.358 127.021 121.223 -0.933 0.000 2.287 159 L HA 0.416 4.756 4.340 0.000 0.000 0.287 159 L C -1.007 175.186 176.870 -1.128 0.000 1.022 159 L CA -0.273 53.757 54.840 -1.350 0.000 0.814 159 L CB 1.049 41.844 42.059 -2.108 0.000 1.217 159 L HN 0.677 nan 8.230 nan 0.000 0.420 160 D N 3.536 123.474 120.400 -0.769 0.000 2.479 160 D HA 0.142 4.782 4.640 0.000 0.000 0.218 160 D C 1.030 177.014 176.300 -0.526 0.000 1.131 160 D CA -0.110 53.562 54.000 -0.546 0.000 0.916 160 D CB 0.904 41.562 40.800 -0.238 0.000 1.022 160 D HN 0.410 nan 8.370 nan 0.000 0.515 161 V N 2.067 121.585 119.914 -0.660 0.000 3.041 161 V HA 0.012 4.132 4.120 0.000 0.000 0.260 161 V C 2.025 177.774 176.094 -0.576 0.000 1.105 161 V CA 0.434 62.271 62.300 -0.772 0.000 1.125 161 V CB -1.104 29.939 31.823 -1.301 0.000 0.730 161 V HN 0.348 nan 8.190 nan 0.000 0.479 162 F N 3.323 122.963 119.950 -0.517 0.000 2.046 162 F HA -0.013 4.514 4.527 0.000 0.000 0.297 162 F C 0.089 175.692 175.800 -0.327 0.000 1.123 162 F CA 2.480 60.242 58.000 -0.396 0.000 1.199 162 F CB -1.389 37.461 39.000 -0.250 0.000 0.972 162 F HN 0.248 nan 8.300 nan 0.000 0.474 163 P HA -0.137 nan 4.420 nan 0.000 0.220 163 P C 1.849 179.033 177.300 -0.195 0.000 1.148 163 P CA 1.581 64.650 63.100 -0.052 0.000 0.803 163 P CB -0.246 31.441 31.700 -0.021 0.000 0.782 164 L N -1.572 119.485 121.223 -0.277 0.000 2.395 164 L HA 0.028 4.368 4.340 0.000 0.000 0.218 164 L C 2.248 178.910 176.870 -0.346 0.000 1.130 164 L CA 0.680 55.347 54.840 -0.289 0.000 0.826 164 L CB -0.504 41.359 42.059 -0.327 0.000 0.941 164 L HN -0.091 nan 8.230 nan 0.000 0.451 165 L N -1.243 119.683 121.223 -0.495 0.000 2.640 165 L HA 0.151 4.491 4.340 0.000 0.000 0.230 165 L C 0.896 177.512 176.870 -0.423 0.000 1.123 165 L CA -0.125 54.378 54.840 -0.561 0.000 0.900 165 L CB 0.137 41.559 42.059 -1.062 0.000 1.146 165 L HN 0.198 nan 8.230 nan 0.000 0.484 166 E N 0.847 120.811 120.200 -0.393 0.000 2.397 166 E HA 0.120 4.470 4.350 0.000 0.000 0.254 166 E C -0.075 176.441 176.600 -0.141 0.000 1.231 166 E CA -0.433 55.807 56.400 -0.265 0.000 0.954 166 E CB 0.706 30.262 29.700 -0.239 0.000 1.024 166 E HN 0.082 nan 8.360 nan 0.000 0.481 167 K N 1.733 122.074 120.400 -0.098 0.000 2.485 167 K HA 0.007 4.327 4.320 0.000 0.000 0.277 167 K C -1.567 175.021 176.600 -0.020 0.000 0.990 167 K CA -0.649 55.620 56.287 -0.030 0.000 0.994 167 K CB 0.111 32.601 32.500 -0.017 0.000 0.906 167 K HN 0.360 nan 8.250 nan 0.000 0.488 168 P HA -0.009 nan 4.420 nan 0.000 0.257 168 P C -0.064 177.279 177.300 0.070 0.000 1.325 168 P CA -0.033 63.105 63.100 0.062 0.000 0.850 168 P CB 0.376 32.096 31.700 0.034 0.000 1.324 169 S N 0.925 116.641 115.700 0.027 0.000 2.558 169 S HA 0.000 4.470 4.470 0.000 0.000 0.287 169 S C 1.523 176.211 174.600 0.147 0.000 1.321 169 S CA -0.088 58.138 58.200 0.044 0.000 1.048 169 S CB 0.516 63.704 63.200 -0.021 0.000 0.844 169 S HN 0.064 nan 8.310 nan 0.000 0.512 170 V N 4.816 124.816 119.914 0.144 0.000 3.217 170 V HA 0.025 4.145 4.120 0.000 0.000 0.264 170 V C 1.862 178.050 176.094 0.156 0.000 1.135 170 V CA 0.884 63.292 62.300 0.180 0.000 1.142 170 V CB -1.341 30.531 31.823 0.082 0.000 0.754 170 V HN 0.968 nan 8.190 nan 0.000 0.484 171 W N 1.293 122.545 121.300 -0.080 0.000 2.289 171 W HA -0.279 4.381 4.660 0.000 0.000 0.331 171 W C 2.043 178.472 176.519 -0.149 0.000 1.283 171 W CA 2.724 59.970 57.345 -0.166 0.000 1.252 171 W CB -0.423 28.887 29.460 -0.251 0.000 1.153 171 W HN 0.321 nan 8.180 nan 0.000 0.467 172 L N -0.720 120.526 121.223 0.038 0.000 2.156 172 L HA -0.229 4.111 4.340 0.000 0.000 0.208 172 L C 2.690 179.465 176.870 -0.159 0.000 1.095 172 L CA 0.969 55.754 54.840 -0.091 0.000 0.770 172 L CB -1.110 40.871 42.059 -0.130 0.000 0.914 172 L HN 0.017 nan 8.230 nan 0.000 0.439 173 H N 0.175 119.225 119.070 -0.032 0.000 2.326 173 H HA -0.132 4.424 4.556 0.000 0.000 0.301 173 H C 2.083 177.373 175.328 -0.064 0.000 1.081 173 H CA 1.481 57.508 56.048 -0.036 0.000 1.334 173 H CB 0.028 29.775 29.762 -0.024 0.000 1.385 173 H HN 0.432 nan 8.280 nan 0.000 0.504 174 E N 0.585 120.799 120.200 0.024 0.000 2.077 174 E HA -0.118 4.232 4.350 0.000 0.000 0.193 174 E C 2.463 178.996 176.600 -0.111 0.000 0.989 174 E CA 0.768 57.132 56.400 -0.060 0.000 0.800 174 E CB -0.013 29.614 29.700 -0.122 0.000 0.746 174 E HN 0.371 nan 8.360 nan 0.000 0.452 175 A N 1.842 124.542 122.820 -0.201 0.000 1.865 175 A HA -0.280 4.040 4.320 0.000 0.000 0.217 175 A C 2.079 179.622 177.584 -0.069 0.000 1.191 175 A CA 1.937 53.865 52.037 -0.182 0.000 0.623 175 A CB -0.487 18.365 19.000 -0.247 0.000 0.826 175 A HN 0.099 nan 8.150 nan 0.000 0.444 176 K N -0.426 119.952 120.400 -0.037 0.000 2.063 176 K HA -0.115 4.205 4.320 0.000 0.000 0.208 176 K C 1.966 178.572 176.600 0.009 0.000 1.048 176 K CA 1.389 57.676 56.287 0.001 0.000 0.928 176 K CB -0.321 32.184 32.500 0.007 0.000 0.713 176 K HN 0.387 nan 8.250 nan 0.000 0.442 177 A N 0.553 123.379 122.820 0.009 0.000 2.119 177 A HA -0.104 4.216 4.320 0.000 0.000 0.217 177 A C 1.629 179.216 177.584 0.006 0.000 1.153 177 A CA 1.296 53.340 52.037 0.012 0.000 0.692 177 A CB -0.441 18.568 19.000 0.015 0.000 0.799 177 A HN 0.436 nan 8.150 nan 0.000 0.458 178 N N 0.342 119.041 118.700 -0.001 0.000 2.219 178 N HA -0.026 4.714 4.740 0.000 0.000 0.238 178 N C 0.479 176.000 175.510 0.019 0.000 1.061 178 N CA 1.306 54.361 53.050 0.008 0.000 1.162 178 N CB 0.037 38.528 38.487 0.007 0.000 1.518 178 N HN 0.265 nan 8.380 nan 0.000 0.609 179 D N -2.001 118.413 120.400 0.024 0.000 2.513 179 D HA 0.284 4.924 4.640 0.000 0.000 0.222 179 D C 0.905 177.210 176.300 0.008 0.000 1.210 179 D CA 0.447 54.466 54.000 0.032 0.000 0.825 179 D CB 0.032 40.880 40.800 0.080 0.000 1.037 179 D HN 0.661 nan 8.370 nan 0.000 0.506 180 G N -0.425 108.375 108.800 -0.001 0.000 2.217 180 G HA2 -0.325 3.635 3.960 0.000 0.000 0.246 180 G HA3 -0.325 3.635 3.960 0.000 0.000 0.246 180 G C 0.838 175.743 174.900 0.007 0.000 0.990 180 G CA 0.441 45.564 45.100 0.037 0.000 0.627 180 G HN 0.397 nan 8.290 nan 0.000 0.522 181 V N -0.720 119.062 119.914 -0.221 0.000 3.103 181 V HA 0.310 4.430 4.120 0.000 0.000 0.229 181 V C 0.731 176.554 176.094 -0.452 0.000 1.304 181 V CA 1.064 63.020 62.300 -0.575 0.000 1.298 181 V CB 0.185 31.314 31.823 -1.157 0.000 1.093 181 V HN 0.427 nan 8.190 nan 0.000 0.489 182 H N 2.791 121.820 119.070 -0.068 0.000 2.488 182 H HA 0.480 5.036 4.556 0.000 0.000 0.322 182 H C -2.506 172.683 175.328 -0.231 0.000 1.078 182 H CA -1.946 54.079 56.048 -0.039 0.000 1.260 182 H CB 1.574 31.369 29.762 0.054 0.000 1.425 182 H HN 0.258 nan 8.280 nan 0.000 0.471 183 P HA 0.122 nan 4.420 nan 0.000 0.302 183 P C -0.517 176.665 177.300 -0.196 0.000 1.307 183 P CA -0.441 62.328 63.100 -0.551 0.000 0.754 183 P CB 1.496 32.439 31.700 -1.263 0.000 1.298 184 Q N -1.302 118.426 119.800 -0.122 0.000 3.207 184 Q HA 0.589 4.929 4.340 0.000 0.000 0.224 184 Q C 1.761 177.845 176.000 0.141 0.000 1.062 184 Q CA -0.364 55.472 55.803 0.055 0.000 0.789 184 Q CB -0.595 28.151 28.738 0.014 0.000 2.631 184 Q HN 0.357 nan 8.270 nan 0.000 0.409 185 A N 0.041 122.924 122.820 0.105 0.000 1.933 185 A HA -0.089 4.231 4.320 0.000 0.000 0.218 185 A C 1.862 179.517 177.584 0.117 0.000 1.175 185 A CA 2.100 54.208 52.037 0.117 0.000 0.628 185 A CB -1.524 17.511 19.000 0.059 0.000 0.814 185 A HN 0.711 nan 8.150 nan 0.000 0.444 186 G N -0.600 108.242 108.800 0.069 0.000 2.421 186 G HA2 0.021 3.981 3.960 0.000 0.000 0.216 186 G HA3 0.021 3.981 3.960 0.000 0.000 0.216 186 G C 1.530 176.485 174.900 0.091 0.000 1.171 186 G CA 1.267 46.404 45.100 0.063 0.000 0.775 186 G HN 0.697 nan 8.290 nan 0.000 0.543 187 G N -0.342 108.487 108.800 0.047 0.000 2.402 187 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 187 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 187 G C 1.625 176.685 174.900 0.267 0.000 1.162 187 G CA 0.768 45.929 45.100 0.101 0.000 0.777 187 G HN 0.413 nan 8.290 nan 0.000 0.539 188 Y N 1.446 121.879 120.300 0.221 0.000 2.352 188 Y HA -0.049 4.501 4.550 0.000 0.000 0.292 188 Y C 3.239 179.271 175.900 0.221 0.000 1.136 188 Y CA 1.484 59.751 58.100 0.279 0.000 1.227 188 Y CB -0.518 38.017 38.460 0.124 0.000 0.991 188 Y HN 0.125 nan 8.280 nan 0.000 0.545 189 T N -0.464 114.256 114.554 0.277 0.000 2.777 189 T HA -0.156 4.194 4.350 0.000 0.000 0.266 189 T C 1.685 176.475 174.700 0.150 0.000 1.040 189 T CA 1.491 63.696 62.100 0.175 0.000 1.141 189 T CB -0.159 68.777 68.868 0.113 0.000 0.868 189 T HN 0.411 nan 8.240 nan 0.000 0.444 190 E N 0.298 120.585 120.200 0.146 0.000 2.058 190 E HA -0.135 4.215 4.350 0.000 0.000 0.194 190 E C 1.933 178.562 176.600 0.049 0.000 0.997 190 E CA 1.052 57.498 56.400 0.075 0.000 0.801 190 E CB -0.292 29.446 29.700 0.063 0.000 0.746 190 E HN 0.382 nan 8.360 nan 0.000 0.450 191 F N 1.601 121.499 119.950 -0.087 0.000 2.095 191 F HA -0.206 4.321 4.527 0.000 0.000 0.298 191 F C 2.311 177.965 175.800 -0.243 0.000 1.104 191 F CA 1.400 59.233 58.000 -0.278 0.000 1.232 191 F CB -0.720 38.110 39.000 -0.284 0.000 0.987 191 F HN -0.060 nan 8.300 nan 0.000 0.475 192 A N 0.412 123.402 122.820 0.283 0.000 1.917 192 A HA -0.242 4.078 4.320 0.000 0.000 0.219 192 A C 2.393 179.995 177.584 0.030 0.000 1.182 192 A CA 1.937 54.073 52.037 0.165 0.000 0.633 192 A CB -0.772 18.320 19.000 0.154 0.000 0.819 192 A HN 0.468 nan 8.150 nan 0.000 0.448 193 R N -0.742 119.772 120.500 0.023 0.000 2.096 193 R HA -0.050 4.290 4.340 0.000 0.000 0.235 193 R C 1.996 178.262 176.300 -0.057 0.000 1.127 193 R CA 1.529 57.626 56.100 -0.006 0.000 0.968 193 R CB -0.472 29.828 30.300 -0.001 0.000 0.861 193 R HN 0.617 nan 8.270 nan 0.000 0.440 194 I N 0.035 120.521 120.570 -0.139 0.000 2.179 194 I HA -0.264 3.906 4.170 0.000 0.000 0.242 194 I C 2.273 178.268 176.117 -0.203 0.000 1.088 194 I CA 1.147 62.311 61.300 -0.225 0.000 1.357 194 I CB -0.340 37.407 38.000 -0.422 0.000 1.051 194 I HN -0.047 nan 8.210 nan 0.000 0.409 195 V N 0.772 120.531 119.914 -0.259 0.000 2.255 195 V HA -0.304 3.816 4.120 0.000 0.000 0.247 195 V C 2.362 178.334 176.094 -0.204 0.000 1.051 195 V CA 2.061 64.206 62.300 -0.260 0.000 1.018 195 V CB -0.734 30.830 31.823 -0.432 0.000 0.641 195 V HN 0.426 nan 8.190 nan 0.000 0.445 196 E N -0.052 120.041 120.200 -0.179 0.000 2.160 196 E HA -0.234 4.116 4.350 0.000 0.000 0.195 196 E C 1.970 178.709 176.600 0.231 0.000 0.991 196 E CA 1.285 57.717 56.400 0.053 0.000 0.810 196 E CB -0.215 29.542 29.700 0.096 0.000 0.742 196 E HN 0.609 nan 8.360 nan 0.000 0.466 197 N N -0.368 118.425 118.700 0.155 0.000 2.336 197 N HA -0.066 4.674 4.740 0.000 0.000 0.189 197 N C -0.566 175.101 175.510 0.261 0.000 1.113 197 N CA -0.273 52.883 53.050 0.177 0.000 0.858 197 N CB 0.266 38.808 38.487 0.092 0.000 0.970 197 N HN 0.076 nan 8.380 nan 0.000 0.471 198 W N 2.390 123.735 121.300 0.075 0.000 2.304 198 W HA 0.109 4.769 4.660 0.000 0.000 0.313 198 W C 1.118 177.729 176.519 0.152 0.000 1.323 198 W CA -0.723 56.670 57.345 0.080 0.000 1.223 198 W CB 0.635 30.126 29.460 0.052 0.000 1.237 198 W HN 0.053 nan 8.180 nan 0.000 0.535 199 D N 3.966 124.449 120.400 0.138 0.000 2.149 199 D HA -0.224 4.416 4.640 0.000 0.000 0.198 199 D C 1.997 178.114 176.300 -0.304 0.000 0.990 199 D CA 2.373 56.343 54.000 -0.050 0.000 0.839 199 D CB 0.195 40.982 40.800 -0.021 0.000 0.948 199 D HN 0.378 nan 8.370 nan 0.000 0.460 200 A N 0.007 122.345 122.820 -0.805 0.000 1.968 200 A HA -0.092 4.228 4.320 0.000 0.000 0.217 200 A C 2.159 179.370 177.584 -0.622 0.000 1.169 200 A CA 0.927 52.416 52.037 -0.912 0.000 0.638 200 A CB -1.224 16.884 19.000 -1.487 0.000 0.812 200 A HN 0.643 nan 8.150 nan 0.000 0.446 201 W N 0.837 121.739 121.300 -0.663 0.000 2.379 201 W HA -0.146 4.514 4.660 0.000 0.000 0.307 201 W C 1.474 178.009 176.519 0.026 0.000 1.200 201 W CA 1.523 58.790 57.345 -0.130 0.000 1.297 201 W CB -0.300 29.252 29.460 0.154 0.000 1.140 201 W HN 0.296 nan 8.180 nan 0.000 0.507 202 L N 1.025 122.292 121.223 0.073 0.000 2.083 202 L HA -0.202 4.138 4.340 0.000 0.000 0.209 202 L C 0.958 177.776 176.870 -0.087 0.000 1.083 202 L CA 1.279 56.146 54.840 0.046 0.000 0.752 202 L CB -0.932 41.196 42.059 0.116 0.000 0.899 202 L HN -0.079 nan 8.230 nan 0.000 0.433 203 N N 0.017 118.504 118.700 -0.354 0.000 2.635 203 N HA 0.001 4.741 4.740 0.000 0.000 0.307 203 N C 1.087 175.937 175.510 -1.099 0.000 1.433 203 N CA -0.133 52.355 53.050 -0.937 0.000 0.973 203 N CB 0.329 38.438 38.487 -0.630 0.000 1.304 203 N HN 0.482 nan 8.380 nan 0.000 0.507 204 W N 0.724 121.566 121.300 -0.763 0.000 2.364 204 W HA -0.162 4.498 4.660 0.000 0.000 0.281 204 W C 0.618 176.934 176.519 -0.338 0.000 1.219 204 W CA 0.286 57.348 57.345 -0.472 0.000 1.220 204 W CB -1.165 28.059 29.460 -0.394 0.000 1.127 204 W HN 0.129 nan 8.180 nan 0.000 0.556 205 F N 1.020 120.325 119.950 -1.076 0.000 2.811 205 F HA 0.403 4.930 4.527 0.000 0.000 0.301 205 F C 1.578 177.126 175.800 -0.421 0.000 1.151 205 F CA -0.922 56.490 58.000 -0.980 0.000 1.412 205 F CB -1.190 36.974 39.000 -1.393 0.000 1.113 205 F HN -0.289 nan 8.300 nan 0.000 0.579 206 R N 0.000 120.193 120.500 -0.512 0.000 2.786 206 R HA 0.000 4.340 4.340 0.000 0.000 0.208 206 R CA 0.000 55.955 56.100 -0.241 0.000 0.921 206 R CB 0.000 30.093 30.300 -0.344 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535