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 2q8a_1_L DATA FIRST_RESID 1 DATA SEQUENCE SIVMTQTPKF LPVSAGDRVT IIcKASQSVS NDVVWYQQKP GQSPKLLIYY DATA SEQUENCE ASIRYTGVPD RFTGSGYGTD FTFTISTVQV EDLAVYFcQQ GFSSPRTFGG DATA SEQUENCE GTKLEINRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.009 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 I N 2.480 123.055 120.570 0.008 0.000 2.416 2 I HA 0.246 4.405 4.170 -0.018 0.000 0.288 2 I C -0.142 175.978 176.117 0.005 0.000 1.051 2 I CA -0.551 60.757 61.300 0.013 0.000 1.375 2 I CB 0.847 38.858 38.000 0.018 0.000 1.407 2 I HN 0.331 nan 8.210 nan 0.000 0.516 3 V N 7.683 127.606 119.914 0.015 0.000 2.432 3 V HA 0.239 4.348 4.120 -0.018 0.000 0.275 3 V C 0.390 176.496 176.094 0.020 0.000 1.043 3 V CA -0.450 61.862 62.300 0.020 0.000 0.925 3 V CB 1.226 33.066 31.823 0.028 0.000 0.985 3 V HN 0.555 nan 8.190 nan 0.000 0.466 4 M N 3.926 123.536 119.600 0.015 0.000 2.080 4 M HA 0.284 4.753 4.480 -0.018 0.000 0.350 4 M C 0.078 176.408 176.300 0.049 0.000 1.143 4 M CA -0.111 55.197 55.300 0.013 0.000 1.064 4 M CB 0.689 33.265 32.600 -0.041 0.000 1.429 4 M HN 0.516 nan 8.290 nan 0.000 0.418 5 T N 3.335 117.930 114.554 0.067 0.000 2.782 5 T HA 0.228 4.567 4.350 -0.018 0.000 0.298 5 T C 0.246 175.011 174.700 0.108 0.000 0.944 5 T CA -0.153 61.995 62.100 0.080 0.000 1.001 5 T CB 0.336 69.247 68.868 0.072 0.000 0.932 5 T HN 0.502 nan 8.240 nan 0.000 0.524 6 Q N 3.210 123.078 119.800 0.114 0.000 2.303 6 Q HA 0.462 4.791 4.340 -0.018 0.000 0.257 6 Q C -0.341 175.739 176.000 0.133 0.000 0.941 6 Q CA -0.583 55.312 55.803 0.153 0.000 0.931 6 Q CB 0.659 29.491 28.738 0.157 0.000 1.215 6 Q HN 0.752 nan 8.270 nan 0.000 0.437 7 T N 1.541 116.185 114.554 0.150 0.000 2.900 7 T HA 0.689 5.028 4.350 -0.018 0.000 0.295 7 T C -2.750 172.021 174.700 0.118 0.000 1.044 7 T CA -1.963 60.204 62.100 0.112 0.000 0.995 7 T CB 1.812 70.735 68.868 0.091 0.000 1.072 7 T HN 0.378 nan 8.240 nan 0.000 0.473 8 P HA 0.408 nan 4.420 nan 0.000 0.278 8 P C 0.266 177.604 177.300 0.062 0.000 1.266 8 P CA -0.710 62.429 63.100 0.066 0.000 0.807 8 P CB 1.368 33.099 31.700 0.052 0.000 1.094 9 K N -0.230 120.199 120.400 0.048 0.000 2.155 9 K HA 0.096 4.405 4.320 -0.018 0.000 0.203 9 K C 0.774 177.392 176.600 0.030 0.000 1.052 9 K CA 1.328 57.636 56.287 0.034 0.000 0.948 9 K CB -0.114 32.404 32.500 0.029 0.000 0.728 9 K HN 0.588 nan 8.250 nan 0.000 0.448 10 F N 1.143 121.115 119.950 0.038 0.000 2.561 10 F HA 0.607 5.123 4.527 -0.018 0.000 0.313 10 F C -1.419 174.412 175.800 0.052 0.000 1.126 10 F CA -1.309 56.718 58.000 0.044 0.000 0.918 10 F CB 1.380 40.401 39.000 0.034 0.000 1.199 10 F HN -0.125 nan 8.300 nan 0.000 0.444 11 L N 6.954 128.217 121.223 0.066 0.000 2.442 11 L HA 0.607 4.936 4.340 -0.018 0.000 0.261 11 L C -2.642 174.274 176.870 0.077 0.000 1.000 11 L CA -3.120 51.759 54.840 0.064 0.000 0.882 11 L CB 2.005 44.100 42.059 0.059 0.000 1.207 11 L HN 0.436 nan 8.230 nan 0.000 0.443 12 P HA 0.336 nan 4.420 nan 0.000 0.276 12 P C -1.130 176.214 177.300 0.073 0.000 1.243 12 P CA -0.054 63.105 63.100 0.098 0.000 0.768 12 P CB 1.342 33.108 31.700 0.109 0.000 0.856 13 V N 0.183 120.138 119.914 0.069 0.000 2.971 13 V HA 0.598 4.707 4.120 -0.018 0.000 0.309 13 V C -0.158 175.953 176.094 0.029 0.000 1.130 13 V CA -0.880 61.442 62.300 0.037 0.000 0.964 13 V CB 1.823 33.657 31.823 0.018 0.000 1.029 13 V HN 0.389 nan 8.190 nan 0.000 0.427 14 S N 1.699 117.405 115.700 0.010 0.000 2.616 14 S HA 0.756 5.215 4.470 -0.018 0.000 0.277 14 S C 0.549 175.138 174.600 -0.019 0.000 1.234 14 S CA -0.005 58.191 58.200 -0.007 0.000 1.028 14 S CB 1.534 64.730 63.200 -0.007 0.000 0.988 14 S HN 1.647 nan 8.310 nan 0.000 0.522 15 A N 1.055 123.858 122.820 -0.027 0.000 2.545 15 A HA 0.472 4.781 4.320 -0.018 0.000 0.253 15 A C 1.445 179.007 177.584 -0.036 0.000 1.074 15 A CA 0.444 52.463 52.037 -0.031 0.000 0.760 15 A CB -1.319 17.662 19.000 -0.033 0.000 1.005 15 A HN 1.734 nan 8.150 nan 0.000 0.506 16 G N 2.398 111.170 108.800 -0.047 0.000 2.195 16 G HA2 -0.158 3.792 3.960 -0.018 0.000 0.224 16 G HA3 -0.158 3.792 3.960 -0.018 0.000 0.224 16 G C -0.114 174.750 174.900 -0.060 0.000 0.990 16 G CA 0.232 45.299 45.100 -0.055 0.000 0.639 16 G HN 0.750 nan 8.290 nan 0.000 0.514 17 D N -0.216 120.150 120.400 -0.055 0.000 2.388 17 D HA 0.519 5.148 4.640 -0.018 0.000 0.254 17 D C 0.685 176.937 176.300 -0.080 0.000 1.111 17 D CA -0.552 53.414 54.000 -0.057 0.000 0.993 17 D CB 0.728 41.506 40.800 -0.037 0.000 1.118 17 D HN 0.291 nan 8.370 nan 0.000 0.502 18 R N 0.397 120.847 120.500 -0.082 0.000 2.340 18 R HA 0.335 4.664 4.340 -0.018 0.000 0.300 18 R C -1.068 175.169 176.300 -0.105 0.000 1.069 18 R CA -0.357 55.676 56.100 -0.110 0.000 0.984 18 R CB 0.405 30.644 30.300 -0.101 0.000 1.003 18 R HN 0.117 nan 8.270 nan 0.000 0.459 19 V N 4.515 124.341 119.914 -0.146 0.000 2.370 19 V HA 0.244 4.353 4.120 -0.018 0.000 0.279 19 V C -0.291 175.699 176.094 -0.174 0.000 1.029 19 V CA -0.308 61.911 62.300 -0.135 0.000 0.870 19 V CB 1.770 33.506 31.823 -0.145 0.000 0.984 19 V HN 0.832 nan 8.190 nan 0.000 0.451 20 T N 6.933 121.420 114.554 -0.111 0.000 2.786 20 T HA 0.668 5.007 4.350 -0.018 0.000 0.283 20 T C -0.344 174.330 174.700 -0.043 0.000 0.992 20 T CA -0.161 61.875 62.100 -0.107 0.000 0.954 20 T CB 0.951 69.775 68.868 -0.072 0.000 0.934 20 T HN 0.361 nan 8.240 nan 0.000 0.440 21 I N 3.631 124.178 120.570 -0.039 0.000 2.433 21 I HA 0.531 4.690 4.170 -0.018 0.000 0.292 21 I C -0.497 175.688 176.117 0.114 0.000 1.001 21 I CA -0.944 60.389 61.300 0.054 0.000 1.119 21 I CB 1.778 39.828 38.000 0.085 0.000 1.289 21 I HN 0.455 nan 8.210 nan 0.000 0.438 22 I N 5.093 125.792 120.570 0.215 0.000 2.493 22 I HA 0.426 4.585 4.170 -0.018 0.000 0.298 22 I C -0.810 175.545 176.117 0.397 0.000 0.998 22 I CA -0.554 60.919 61.300 0.288 0.000 1.137 22 I CB 2.113 40.217 38.000 0.172 0.000 1.310 22 I HN 0.532 nan 8.210 nan 0.000 0.445 23 c N 4.824 123.705 118.600 0.469 0.000 2.432 23 c HA 0.507 5.066 4.570 -0.018 0.000 0.334 23 c C -0.467 173.807 174.090 0.307 0.000 1.155 23 c CA -0.483 56.053 56.329 0.346 0.000 1.335 23 c CB 0.780 43.439 42.510 0.249 0.000 1.964 23 c HN 0.719 nan 8.230 nan 0.000 0.444 24 K N 3.368 123.888 120.400 0.201 0.000 2.213 24 K HA 0.791 5.100 4.320 -0.018 0.000 0.270 24 K C 0.163 176.845 176.600 0.137 0.000 1.002 24 K CA -0.194 56.197 56.287 0.172 0.000 0.868 24 K CB 1.677 34.245 32.500 0.113 0.000 1.093 24 K HN 1.023 nan 8.250 nan 0.000 0.454 25 A N 1.288 124.205 122.820 0.161 0.000 2.328 25 A HA 0.353 4.662 4.320 -0.018 0.000 0.284 25 A C 1.400 179.022 177.584 0.063 0.000 1.160 25 A CA -0.007 52.088 52.037 0.097 0.000 0.818 25 A CB 0.310 19.381 19.000 0.118 0.000 1.087 25 A HN 0.920 nan 8.150 nan 0.000 0.504 26 S N 1.789 117.515 115.700 0.043 0.000 2.481 26 S HA -0.011 4.448 4.470 -0.018 0.000 0.231 26 S C 0.588 175.206 174.600 0.029 0.000 0.996 26 S CA 0.876 59.097 58.200 0.035 0.000 0.942 26 S CB -0.200 63.018 63.200 0.030 0.000 0.768 26 S HN 0.771 nan 8.310 nan 0.000 0.520 27 Q N 0.493 120.311 119.800 0.030 0.000 2.456 27 Q HA 0.498 4.827 4.340 -0.018 0.000 0.283 27 Q C -1.192 174.807 176.000 -0.001 0.000 1.084 27 Q CA -0.660 55.158 55.803 0.024 0.000 0.801 27 Q CB 1.934 30.698 28.738 0.045 0.000 1.434 27 Q HN 0.194 nan 8.270 nan 0.000 0.419 28 S N 0.367 116.042 115.700 -0.041 0.000 2.515 28 S HA 0.104 4.563 4.470 -0.018 0.000 0.285 28 S C 0.534 174.937 174.600 -0.327 0.000 1.265 28 S CA -0.340 57.768 58.200 -0.153 0.000 1.079 28 S CB 0.035 63.132 63.200 -0.172 0.000 0.877 28 S HN 0.507 nan 8.310 nan 0.000 0.493 29 V N 3.061 122.755 119.914 -0.368 0.000 3.214 29 V HA 0.359 4.468 4.120 -0.018 0.000 0.330 29 V C 0.862 176.451 176.094 -0.842 0.000 1.403 29 V CA 0.290 62.239 62.300 -0.584 0.000 1.143 29 V CB -1.356 30.363 31.823 -0.173 0.000 1.098 29 V HN 1.060 nan 8.190 nan 0.000 0.463 30 S N 3.092 118.248 115.700 -0.906 0.000 4.116 30 S HA -0.343 4.116 4.470 -0.018 0.000 0.623 30 S C 1.106 175.414 174.600 -0.487 0.000 1.933 30 S CA 2.266 59.948 58.200 -0.862 0.000 4.224 30 S CB -1.585 61.269 63.200 -0.578 0.000 0.208 30 S HN 1.329 nan 8.310 nan 0.000 0.527 31 N N 1.490 120.189 118.700 -0.002 0.000 2.187 31 N HA 0.244 4.973 4.740 -0.018 0.000 0.212 31 N C -0.379 175.293 175.510 0.270 0.000 1.152 31 N CA 0.546 53.777 53.050 0.302 0.000 0.872 31 N CB -0.125 38.609 38.487 0.411 0.000 1.025 31 N HN 0.477 nan 8.380 nan 0.000 0.514 32 D N 1.243 121.730 120.400 0.145 0.000 2.619 32 D HA 0.205 4.834 4.640 -0.018 0.000 0.224 32 D C -1.038 175.161 176.300 -0.169 0.000 1.133 32 D CA -0.091 53.977 54.000 0.113 0.000 1.017 32 D CB 0.080 41.030 40.800 0.249 0.000 1.077 32 D HN -0.105 nan 8.370 nan 0.000 0.503 33 V N 2.301 122.051 119.914 -0.273 0.000 2.588 33 V HA 0.416 4.525 4.120 -0.018 0.000 0.304 33 V C 0.145 176.045 176.094 -0.324 0.000 1.042 33 V CA -0.972 61.026 62.300 -0.503 0.000 0.877 33 V CB 2.074 33.279 31.823 -1.031 0.000 0.996 33 V HN 0.223 nan 8.190 nan 0.000 0.425 34 V N 0.905 120.581 119.914 -0.397 0.000 2.815 34 V HA 0.779 4.888 4.120 -0.018 0.000 0.314 34 V C -1.480 174.343 176.094 -0.452 0.000 1.064 34 V CA -0.882 61.233 62.300 -0.308 0.000 0.952 34 V CB 2.051 33.671 31.823 -0.338 0.000 1.020 34 V HN 0.835 nan 8.190 nan 0.000 0.439 35 W N 1.762 122.941 121.300 -0.202 0.000 2.600 35 W HA 0.740 5.392 4.660 -0.014 0.000 0.325 35 W C -1.019 175.320 176.519 -0.300 0.000 1.034 35 W CA -0.383 56.848 57.345 -0.189 0.000 1.226 35 W CB 1.731 31.083 29.460 -0.181 0.000 1.379 35 W HN 0.613 nan 8.180 nan 0.000 0.466 36 Y N 1.520 121.935 120.300 0.191 0.000 2.446 36 Y HA 0.363 4.903 4.550 -0.017 0.000 0.338 36 Y C 0.177 176.103 175.900 0.044 0.000 1.055 36 Y CA -1.046 57.121 58.100 0.111 0.000 1.101 36 Y CB 2.042 40.575 38.460 0.122 0.000 1.221 36 Y HN 0.258 nan 8.280 nan 0.000 0.460 37 Q N 2.924 122.784 119.800 0.100 0.000 2.322 37 Q HA 0.286 4.615 4.340 -0.018 0.000 0.265 37 Q C -1.439 174.487 176.000 -0.123 0.000 0.985 37 Q CA -0.801 54.860 55.803 -0.237 0.000 0.849 37 Q CB 1.481 30.066 28.738 -0.255 0.000 1.274 37 Q HN 0.719 nan 8.270 nan 0.000 0.449 38 Q N 4.190 123.893 119.800 -0.162 0.000 2.413 38 Q HA 0.283 4.612 4.340 -0.018 0.000 0.258 38 Q C -1.128 174.813 176.000 -0.098 0.000 1.037 38 Q CA -0.447 55.317 55.803 -0.064 0.000 0.764 38 Q CB 0.999 29.773 28.738 0.060 0.000 1.217 38 Q HN 0.472 nan 8.270 nan 0.000 0.490 39 K N 3.795 124.145 120.400 -0.083 0.000 2.295 39 K HA 0.269 4.578 4.320 -0.018 0.000 0.270 39 K C -2.267 174.315 176.600 -0.029 0.000 1.011 39 K CA -1.646 54.611 56.287 -0.051 0.000 0.953 39 K CB 0.313 32.797 32.500 -0.027 0.000 0.956 39 K HN 0.453 nan 8.250 nan 0.000 0.477 40 P HA -0.122 nan 4.420 nan 0.000 0.261 40 P C 0.639 177.932 177.300 -0.012 0.000 1.183 40 P CA 0.857 63.954 63.100 -0.006 0.000 0.761 40 P CB 0.335 32.036 31.700 0.002 0.000 0.785 41 G N 2.069 110.860 108.800 -0.015 0.000 2.179 41 G HA2 -0.241 3.708 3.960 -0.018 0.000 0.260 41 G HA3 -0.241 3.708 3.960 -0.018 0.000 0.260 41 G C 0.079 174.960 174.900 -0.032 0.000 0.977 41 G CA -0.034 45.053 45.100 -0.021 0.000 0.641 41 G HN 0.612 nan 8.290 nan 0.000 0.533 42 Q N 0.140 119.918 119.800 -0.037 0.000 2.241 42 Q HA 0.649 4.978 4.340 -0.018 0.000 0.262 42 Q C -0.023 175.936 176.000 -0.069 0.000 1.014 42 Q CA -0.499 55.276 55.803 -0.045 0.000 0.885 42 Q CB 1.560 30.276 28.738 -0.036 0.000 1.311 42 Q HN 0.240 nan 8.270 nan 0.000 0.461 43 S N 2.040 117.694 115.700 -0.077 0.000 2.585 43 S HA 0.215 4.674 4.470 -0.018 0.000 0.273 43 S C -2.264 172.269 174.600 -0.112 0.000 1.339 43 S CA -0.934 57.199 58.200 -0.113 0.000 1.028 43 S CB 0.036 63.175 63.200 -0.103 0.000 0.906 43 S HN 0.349 nan 8.310 nan 0.000 0.528 44 P HA 0.177 nan 4.420 nan 0.000 0.268 44 P C -0.777 176.526 177.300 0.005 0.000 1.204 44 P CA -0.210 62.807 63.100 -0.138 0.000 0.768 44 P CB 0.387 31.827 31.700 -0.432 0.000 0.842 45 K N 2.352 122.836 120.400 0.141 0.000 2.292 45 K HA 0.348 4.657 4.320 -0.018 0.000 0.257 45 K C -0.312 176.401 176.600 0.189 0.000 0.940 45 K CA -1.070 55.299 56.287 0.137 0.000 0.811 45 K CB 1.378 33.894 32.500 0.025 0.000 1.120 45 K HN 0.399 nan 8.250 nan 0.000 0.428 46 L N 3.812 125.053 121.223 0.030 0.000 2.534 46 L HA 0.163 4.492 4.340 -0.018 0.000 0.271 46 L C 0.689 177.480 176.870 -0.132 0.000 1.178 46 L CA 0.647 55.299 54.840 -0.313 0.000 0.907 46 L CB -0.221 41.549 42.059 -0.482 0.000 1.164 46 L HN 0.774 nan 8.230 nan 0.000 0.482 47 L N 5.016 126.206 121.223 -0.055 0.000 2.347 47 L HA 0.291 4.620 4.340 -0.018 0.000 0.196 47 L C 0.071 177.096 176.870 0.258 0.000 1.072 47 L CA 0.155 55.054 54.840 0.098 0.000 0.817 47 L CB 0.110 42.222 42.059 0.089 0.000 1.029 47 L HN 0.451 nan 8.230 nan 0.000 0.478 48 I N -0.591 120.147 120.570 0.279 0.000 2.545 48 I HA 0.298 4.457 4.170 -0.018 0.000 0.292 48 I C -0.996 175.298 176.117 0.293 0.000 1.040 48 I CA -0.590 60.918 61.300 0.346 0.000 1.068 48 I CB 2.049 40.320 38.000 0.451 0.000 1.251 48 I HN -0.024 nan 8.210 nan 0.000 0.424 49 Y N 2.991 123.363 120.300 0.120 0.000 2.609 49 Y HA 0.599 5.139 4.550 -0.015 0.000 0.342 49 Y C -0.558 175.399 175.900 0.095 0.000 1.058 49 Y CA -2.351 55.734 58.100 -0.024 0.000 1.055 49 Y CB 0.398 38.786 38.460 -0.120 0.000 1.292 49 Y HN 0.564 nan 8.280 nan 0.000 0.476 50 Y N 1.616 121.974 120.300 0.097 0.000 3.108 50 Y HA -0.192 4.345 4.550 -0.020 0.000 0.208 50 Y C 1.429 177.375 175.900 0.076 0.000 1.245 50 Y CA 1.293 59.427 58.100 0.055 0.000 1.171 50 Y CB -1.516 36.963 38.460 0.032 0.000 1.331 50 Y HN 1.309 nan 8.280 nan 0.000 0.534 51 A N -1.459 121.498 122.820 0.229 0.000 3.925 51 A HA -0.429 3.880 4.320 -0.018 0.000 0.247 51 A C 1.657 179.450 177.584 0.349 0.000 0.630 51 A CA 2.699 54.956 52.037 0.365 0.000 1.174 51 A CB -2.064 17.258 19.000 0.538 0.000 1.222 51 A HN 1.563 nan 8.150 nan 0.000 0.676 52 S N -1.833 113.990 115.700 0.204 0.000 2.817 52 S HA 0.549 5.008 4.470 -0.018 0.000 0.262 52 S C 0.080 174.701 174.600 0.035 0.000 1.051 52 S CA 0.355 58.637 58.200 0.136 0.000 1.185 52 S CB -0.222 63.050 63.200 0.120 0.000 1.152 52 S HN 0.814 nan 8.310 nan 0.000 0.653 53 I N 2.822 123.329 120.570 -0.105 0.000 2.325 53 I HA 0.396 4.555 4.170 -0.018 0.000 0.291 53 I C 0.584 176.634 176.117 -0.112 0.000 1.019 53 I CA -0.617 60.533 61.300 -0.250 0.000 1.302 53 I CB 0.918 38.553 38.000 -0.608 0.000 1.401 53 I HN 0.051 nan 8.210 nan 0.000 0.485 54 R N 4.822 125.367 120.500 0.075 0.000 2.401 54 R HA 0.137 4.466 4.340 -0.018 0.000 0.299 54 R C -0.682 175.824 176.300 0.343 0.000 1.064 54 R CA -0.273 55.956 56.100 0.214 0.000 1.000 54 R CB 0.495 30.893 30.300 0.165 0.000 0.973 54 R HN 0.444 nan 8.270 nan 0.000 0.438 55 Y N 1.883 122.372 120.300 0.316 0.000 2.357 55 Y HA -0.028 4.510 4.550 -0.020 0.000 0.340 55 Y C 0.526 176.531 175.900 0.176 0.000 1.260 55 Y CA 0.655 58.928 58.100 0.289 0.000 1.425 55 Y CB 0.878 39.429 38.460 0.153 0.000 1.326 55 Y HN 0.540 nan 8.280 nan 0.000 0.580 56 T N 3.609 117.999 114.554 -0.273 0.000 2.908 56 T HA 0.292 4.631 4.350 -0.018 0.000 0.301 56 T C 0.941 175.706 174.700 0.108 0.000 1.019 56 T CA 1.627 63.668 62.100 -0.098 0.000 1.152 56 T CB -0.265 68.472 68.868 -0.219 0.000 0.966 56 T HN 1.058 nan 8.240 nan 0.000 0.540 57 G N 2.312 111.174 108.800 0.103 0.000 2.241 57 G HA2 -0.254 3.695 3.960 -0.018 0.000 0.244 57 G HA3 -0.254 3.695 3.960 -0.018 0.000 0.244 57 G C 0.260 175.254 174.900 0.157 0.000 0.998 57 G CA -0.076 45.100 45.100 0.126 0.000 0.621 57 G HN 0.790 nan 8.290 nan 0.000 0.519 58 V N 3.499 123.529 119.914 0.192 0.000 2.470 58 V HA 0.388 4.497 4.120 -0.018 0.000 0.276 58 V C -1.145 175.112 176.094 0.272 0.000 1.040 58 V CA -1.002 61.435 62.300 0.228 0.000 1.008 58 V CB 1.025 32.991 31.823 0.237 0.000 0.990 58 V HN 0.203 nan 8.190 nan 0.000 0.477 59 P HA 0.080 nan 4.420 nan 0.000 0.268 59 P C 0.397 177.825 177.300 0.213 0.000 1.208 59 P CA -0.156 63.107 63.100 0.272 0.000 0.777 59 P CB 0.541 32.413 31.700 0.287 0.000 0.875 60 D N 1.223 121.669 120.400 0.078 0.000 2.309 60 D HA -0.148 4.481 4.640 -0.018 0.000 0.212 60 D C 1.785 178.045 176.300 -0.067 0.000 0.968 60 D CA 0.924 54.936 54.000 0.021 0.000 0.882 60 D CB -0.179 40.618 40.800 -0.004 0.000 0.918 60 D HN 0.520 nan 8.370 nan 0.000 0.503 61 R N 0.109 120.497 120.500 -0.186 0.000 2.189 61 R HA -0.055 4.275 4.340 -0.018 0.000 0.223 61 R C 0.221 176.217 176.300 -0.507 0.000 1.092 61 R CA 0.370 56.240 56.100 -0.384 0.000 0.989 61 R CB -0.464 29.526 30.300 -0.515 0.000 0.876 61 R HN 0.025 nan 8.270 nan 0.000 0.457 62 F N 2.381 122.273 119.950 -0.097 0.000 2.411 62 F HA 0.285 4.801 4.527 -0.019 0.000 0.355 62 F C 0.418 176.122 175.800 -0.161 0.000 1.117 62 F CA -0.375 57.525 58.000 -0.166 0.000 1.139 62 F CB 1.682 40.712 39.000 0.049 0.000 1.120 62 F HN 0.012 nan 8.300 nan 0.000 0.493 63 T N 0.067 114.521 114.554 -0.167 0.000 2.883 63 T HA 0.895 5.234 4.350 -0.018 0.000 0.296 63 T C -0.444 174.148 174.700 -0.181 0.000 1.117 63 T CA -1.036 60.998 62.100 -0.110 0.000 1.006 63 T CB 1.881 70.677 68.868 -0.120 0.000 1.191 63 T HN 0.773 nan 8.240 nan 0.000 0.508 64 G N -0.013 108.782 108.800 -0.009 0.000 2.619 64 G HA2 0.727 4.676 3.960 -0.018 0.000 0.296 64 G HA3 0.727 4.676 3.960 -0.018 0.000 0.296 64 G C -0.970 174.000 174.900 0.117 0.000 1.334 64 G CA -0.559 44.575 45.100 0.058 0.000 0.934 64 G HN 1.480 nan 8.290 nan 0.000 0.476 65 S N -1.234 114.570 115.700 0.173 0.000 2.570 65 S HA 0.948 5.407 4.470 -0.018 0.000 0.270 65 S C -0.310 174.416 174.600 0.211 0.000 1.149 65 S CA -0.017 58.280 58.200 0.162 0.000 0.837 65 S CB 1.799 65.037 63.200 0.063 0.000 1.124 65 S HN 2.648 nan 8.310 nan 0.000 0.465 66 G N -0.013 108.866 108.800 0.133 0.000 2.316 66 G HA2 0.385 4.334 3.960 -0.018 0.000 0.468 66 G HA3 0.385 4.334 3.960 -0.018 0.000 0.468 66 G C -1.973 172.873 174.900 -0.090 0.000 1.523 66 G CA -0.597 44.438 45.100 -0.108 0.000 0.972 66 G HN 1.719 nan 8.290 nan 0.000 0.667 67 Y N 0.703 120.730 120.300 -0.455 0.000 2.482 67 Y HA 0.610 5.147 4.550 -0.023 0.000 0.334 67 Y C 0.899 176.598 175.900 -0.335 0.000 1.091 67 Y CA 1.246 59.199 58.100 -0.244 0.000 1.027 67 Y CB 1.676 40.088 38.460 -0.080 0.000 1.306 67 Y HN 2.483 nan 8.280 nan 0.000 0.446 68 G N 2.813 111.178 108.800 -0.725 0.000 4.257 68 G HA2 -0.340 3.609 3.960 -0.018 0.000 0.270 68 G HA3 -0.340 3.609 3.960 -0.018 0.000 0.270 68 G C 0.774 175.563 174.900 -0.185 0.000 1.717 68 G CA 1.030 45.845 45.100 -0.475 0.000 1.170 68 G HN 1.429 nan 8.290 nan 0.000 0.642 69 T N -2.420 112.018 114.554 -0.194 0.000 2.987 69 T HA 0.354 4.693 4.350 -0.018 0.000 0.248 69 T C 0.170 174.854 174.700 -0.028 0.000 0.997 69 T CA 1.090 63.188 62.100 -0.003 0.000 1.013 69 T CB 0.644 69.506 68.868 -0.010 0.000 1.077 69 T HN 0.431 nan 8.240 nan 0.000 0.483 70 D N 1.303 121.507 120.400 -0.326 0.000 2.329 70 D HA 0.515 5.144 4.640 -0.018 0.000 0.232 70 D C -1.428 174.584 176.300 -0.480 0.000 1.088 70 D CA -0.205 53.665 54.000 -0.217 0.000 0.835 70 D CB 1.162 41.894 40.800 -0.113 0.000 1.078 70 D HN 0.275 nan 8.370 nan 0.000 0.495 71 F N 0.370 120.422 119.950 0.170 0.000 2.540 71 F HA 0.331 4.852 4.527 -0.011 0.000 0.317 71 F C 0.592 176.616 175.800 0.373 0.000 1.104 71 F CA -0.625 57.547 58.000 0.288 0.000 0.913 71 F CB 2.303 41.502 39.000 0.333 0.000 1.170 71 F HN -0.100 nan 8.300 nan 0.000 0.450 72 T N 3.559 118.376 114.554 0.439 0.000 2.812 72 T HA 0.401 4.740 4.350 -0.018 0.000 0.282 72 T C -1.480 173.199 174.700 -0.035 0.000 0.990 72 T CA -0.443 61.769 62.100 0.186 0.000 0.960 72 T CB 0.836 69.739 68.868 0.059 0.000 0.948 72 T HN 0.368 nan 8.240 nan 0.000 0.438 73 F N 2.936 122.496 119.950 -0.650 0.000 2.443 73 F HA 0.662 5.180 4.527 -0.015 0.000 0.335 73 F C -0.236 175.252 175.800 -0.519 0.000 1.104 73 F CA -0.309 57.085 58.000 -1.011 0.000 1.013 73 F CB 1.395 39.124 39.000 -2.119 0.000 1.136 73 F HN 0.418 nan 8.300 nan 0.000 0.470 74 T N 7.293 121.197 114.554 -1.083 0.000 2.881 74 T HA 0.527 4.866 4.350 -0.018 0.000 0.290 74 T C -0.537 173.616 174.700 -0.912 0.000 1.000 74 T CA -0.466 61.178 62.100 -0.760 0.000 0.978 74 T CB 1.318 69.938 68.868 -0.414 0.000 0.997 74 T HN 0.420 nan 8.240 nan 0.000 0.443 75 I N 2.911 123.087 120.570 -0.657 0.000 2.330 75 I HA 0.199 4.358 4.170 -0.018 0.000 0.286 75 I C 1.689 177.583 176.117 -0.373 0.000 1.025 75 I CA -0.604 60.376 61.300 -0.533 0.000 1.197 75 I CB 1.429 39.181 38.000 -0.412 0.000 1.358 75 I HN 0.793 nan 8.210 nan 0.000 0.467 76 S N 3.334 118.828 115.700 -0.344 0.000 2.356 76 S HA -0.114 4.345 4.470 -0.018 0.000 0.223 76 S C 1.023 175.507 174.600 -0.194 0.000 1.032 76 S CA 1.254 59.312 58.200 -0.236 0.000 1.005 76 S CB -0.395 62.684 63.200 -0.202 0.000 0.867 76 S HN 0.729 nan 8.310 nan 0.000 0.449 77 T N 0.948 115.374 114.554 -0.213 0.000 2.963 77 T HA 0.638 4.977 4.350 -0.018 0.000 0.328 77 T C -0.398 174.197 174.700 -0.174 0.000 1.048 77 T CA -0.810 61.194 62.100 -0.160 0.000 1.033 77 T CB 0.903 69.696 68.868 -0.125 0.000 1.010 77 T HN 0.412 nan 8.240 nan 0.000 0.469 78 V N 2.195 122.027 119.914 -0.138 0.000 2.673 78 V HA 0.300 4.410 4.120 -0.018 0.000 0.303 78 V C 0.238 176.294 176.094 -0.062 0.000 1.046 78 V CA -0.424 61.816 62.300 -0.100 0.000 1.126 78 V CB -0.209 31.588 31.823 -0.042 0.000 0.934 78 V HN 0.918 nan 8.190 nan 0.000 0.487 79 Q N 2.137 121.917 119.800 -0.034 0.000 2.257 79 Q HA 0.457 4.786 4.340 -0.018 0.000 0.262 79 Q C 0.917 176.935 176.000 0.030 0.000 0.997 79 Q CA -0.891 54.909 55.803 -0.005 0.000 0.873 79 Q CB 2.179 30.919 28.738 0.003 0.000 1.312 79 Q HN 0.555 nan 8.270 nan 0.000 0.450 80 V N 1.503 121.426 119.914 0.015 0.000 2.370 80 V HA -0.311 3.798 4.120 -0.018 0.000 0.252 80 V C 2.114 178.235 176.094 0.044 0.000 1.068 80 V CA 2.427 64.736 62.300 0.016 0.000 1.061 80 V CB -0.688 31.129 31.823 -0.010 0.000 0.656 80 V HN 0.905 nan 8.190 nan 0.000 0.455 81 E N 0.023 120.259 120.200 0.059 0.000 2.478 81 E HA -0.220 4.119 4.350 -0.018 0.000 0.198 81 E C 0.931 177.617 176.600 0.143 0.000 1.046 81 E CA 1.154 57.603 56.400 0.082 0.000 0.870 81 E CB -0.303 29.442 29.700 0.075 0.000 0.818 81 E HN 0.591 nan 8.360 nan 0.000 0.527 82 D N 1.180 121.694 120.400 0.190 0.000 2.349 82 D HA -0.008 4.621 4.640 -0.018 0.000 0.224 82 D C 0.628 177.119 176.300 0.317 0.000 1.029 82 D CA -0.016 54.184 54.000 0.333 0.000 0.879 82 D CB -0.198 40.827 40.800 0.374 0.000 0.906 82 D HN 0.195 nan 8.370 nan 0.000 0.528 83 L N 1.109 122.443 121.223 0.184 0.000 2.660 83 L HA 0.224 4.553 4.340 -0.018 0.000 0.272 83 L C -0.078 176.856 176.870 0.107 0.000 1.194 83 L CA 0.163 55.089 54.840 0.144 0.000 0.945 83 L CB -0.497 41.604 42.059 0.069 0.000 1.212 83 L HN 0.046 nan 8.230 nan 0.000 0.490 84 A N 3.731 126.619 122.820 0.112 0.000 2.483 84 A HA 0.678 4.987 4.320 -0.018 0.000 0.294 84 A C -1.487 176.051 177.584 -0.078 0.000 1.077 84 A CA -0.438 51.556 52.037 -0.071 0.000 0.633 84 A CB 0.662 19.461 19.000 -0.334 0.000 1.318 84 A HN 0.404 nan 8.150 nan 0.000 0.455 85 V N 0.703 120.501 119.914 -0.192 0.000 2.427 85 V HA 0.533 4.642 4.120 -0.018 0.000 0.286 85 V C -1.179 174.655 176.094 -0.432 0.000 1.034 85 V CA -0.255 61.910 62.300 -0.225 0.000 0.893 85 V CB 0.772 32.477 31.823 -0.197 0.000 0.982 85 V HN 0.665 nan 8.190 nan 0.000 0.452 86 Y N 3.991 124.123 120.300 -0.279 0.000 2.377 86 Y HA 0.701 5.244 4.550 -0.012 0.000 0.339 86 Y C -0.401 175.310 175.900 -0.315 0.000 1.011 86 Y CA -0.738 57.257 58.100 -0.176 0.000 1.093 86 Y CB 1.650 40.023 38.460 -0.146 0.000 1.201 86 Y HN 0.511 nan 8.280 nan 0.000 0.455 87 F N 2.078 122.174 119.950 0.243 0.000 2.529 87 F HA 0.500 5.018 4.527 -0.017 0.000 0.320 87 F C -0.058 175.803 175.800 0.101 0.000 1.118 87 F CA -1.259 56.859 58.000 0.197 0.000 0.915 87 F CB 1.048 40.136 39.000 0.147 0.000 1.161 87 F HN 0.532 nan 8.300 nan 0.000 0.445 88 c N 1.588 120.117 118.600 -0.119 0.000 2.534 88 c HA 0.723 5.282 4.570 -0.018 0.000 0.385 88 c C -0.298 173.643 174.090 -0.248 0.000 1.264 88 c CA -0.576 55.279 56.329 -0.789 0.000 2.342 88 c CB 1.020 42.720 42.510 -1.349 0.000 2.564 88 c HN 0.917 nan 8.230 nan 0.000 0.603 89 Q N 1.159 120.715 119.800 -0.407 0.000 2.315 89 Q HA 0.445 4.774 4.340 -0.018 0.000 0.273 89 Q C -1.267 174.456 176.000 -0.462 0.000 1.053 89 Q CA -0.200 55.332 55.803 -0.452 0.000 0.817 89 Q CB 1.975 30.331 28.738 -0.637 0.000 1.326 89 Q HN 0.925 nan 8.270 nan 0.000 0.423 90 Q N 0.977 120.539 119.800 -0.397 0.000 2.259 90 Q HA 0.592 4.921 4.340 -0.018 0.000 0.249 90 Q C 0.185 176.043 176.000 -0.238 0.000 0.914 90 Q CA -0.037 55.581 55.803 -0.309 0.000 0.904 90 Q CB 1.389 29.997 28.738 -0.217 0.000 1.213 90 Q HN 0.683 nan 8.270 nan 0.000 0.428 91 G N 1.101 109.811 108.800 -0.149 0.000 3.377 91 G HA2 0.005 3.954 3.960 -0.018 0.000 0.257 91 G HA3 0.005 3.954 3.960 -0.018 0.000 0.257 91 G C 0.130 175.031 174.900 0.002 0.000 1.038 91 G CA -0.286 44.754 45.100 -0.100 0.000 0.809 91 G HN 0.672 nan 8.290 nan 0.000 0.526 92 F N 2.840 122.728 119.950 -0.102 0.000 2.206 92 F HA 0.189 4.707 4.527 -0.014 0.000 0.298 92 F C 1.119 176.895 175.800 -0.039 0.000 1.090 92 F CA 1.081 59.051 58.000 -0.049 0.000 1.323 92 F CB 0.380 39.351 39.000 -0.050 0.000 1.028 92 F HN 0.136 nan 8.300 nan 0.000 0.492 93 S N -1.163 114.490 115.700 -0.078 0.000 2.541 93 S HA 0.562 5.021 4.470 -0.018 0.000 0.271 93 S C -0.640 173.913 174.600 -0.078 0.000 1.133 93 S CA -0.919 57.192 58.200 -0.148 0.000 0.876 93 S CB 1.451 64.581 63.200 -0.116 0.000 1.105 93 S HN 0.003 nan 8.310 nan 0.000 0.470 94 S N 2.867 118.516 115.700 -0.085 0.000 2.586 94 S HA 0.599 5.058 4.470 -0.018 0.000 0.274 94 S C -2.110 172.462 174.600 -0.047 0.000 1.281 94 S CA -0.816 57.344 58.200 -0.068 0.000 1.035 94 S CB -0.091 63.069 63.200 -0.066 0.000 0.962 94 S HN 0.766 nan 8.310 nan 0.000 0.512 95 P HA 0.196 nan 4.420 nan 0.000 0.268 95 P C -0.931 176.321 177.300 -0.079 0.000 1.205 95 P CA -0.259 62.810 63.100 -0.052 0.000 0.771 95 P CB 0.423 32.103 31.700 -0.033 0.000 0.858 96 R N 1.169 121.599 120.500 -0.116 0.000 2.891 96 R HA 0.200 4.529 4.340 -0.018 0.000 0.248 96 R C 0.403 176.522 176.300 -0.302 0.000 1.439 96 R CA -0.194 55.788 56.100 -0.197 0.000 1.288 96 R CB -0.437 29.734 30.300 -0.215 0.000 1.212 96 R HN 0.526 nan 8.270 nan 0.000 0.605 97 T N -0.705 113.721 114.554 -0.215 0.000 2.919 97 T HA 0.191 4.531 4.350 -0.018 0.000 0.302 97 T C 0.205 174.745 174.700 -0.267 0.000 1.031 97 T CA -0.351 61.656 62.100 -0.156 0.000 1.127 97 T CB 0.563 69.396 68.868 -0.057 0.000 0.952 97 T HN 0.106 nan 8.240 nan 0.000 0.540 98 F N 1.009 120.922 119.950 -0.061 0.000 2.375 98 F HA 0.542 5.058 4.527 -0.019 0.000 0.333 98 F C 1.527 177.328 175.800 0.001 0.000 1.104 98 F CA -0.427 57.546 58.000 -0.045 0.000 1.149 98 F CB 0.762 39.723 39.000 -0.064 0.000 1.190 98 F HN 0.914 nan 8.300 nan 0.000 0.533 99 G N 0.644 109.567 108.800 0.204 0.000 2.636 99 G HA2 0.315 4.265 3.960 -0.018 0.000 0.246 99 G HA3 0.315 4.265 3.960 -0.018 0.000 0.246 99 G C 1.038 176.102 174.900 0.272 0.000 1.216 99 G CA -0.241 44.959 45.100 0.167 0.000 0.854 99 G HN 0.950 nan 8.290 nan 0.000 0.572 100 G N -0.876 108.034 108.800 0.184 0.000 2.559 100 G HA2 0.442 4.391 3.960 -0.018 0.000 0.216 100 G HA3 0.442 4.391 3.960 -0.018 0.000 0.216 100 G C 1.051 176.039 174.900 0.147 0.000 1.126 100 G CA 0.972 46.177 45.100 0.175 0.000 0.778 100 G HN 2.028 nan 8.290 nan 0.000 0.543 101 G N -2.140 106.673 108.800 0.022 0.000 2.690 101 G HA2 0.174 4.123 3.960 -0.018 0.000 0.686 101 G HA3 0.174 4.123 3.960 -0.018 0.000 0.686 101 G C -0.592 174.177 174.900 -0.219 0.000 1.277 101 G CA -0.354 44.469 45.100 -0.462 0.000 0.799 101 G HN 0.688 nan 8.290 nan 0.000 0.613 102 T N 1.482 115.897 114.554 -0.231 0.000 2.890 102 T HA 0.501 4.840 4.350 -0.018 0.000 0.295 102 T C 0.051 174.748 174.700 -0.004 0.000 0.993 102 T CA -0.615 61.468 62.100 -0.029 0.000 0.979 102 T CB 1.588 70.507 68.868 0.086 0.000 0.967 102 T HN 0.689 nan 8.240 nan 0.000 0.441 103 K N 4.433 124.839 120.400 0.010 0.000 2.262 103 K HA 0.447 4.757 4.320 -0.018 0.000 0.282 103 K C -0.244 176.418 176.600 0.104 0.000 1.066 103 K CA -0.587 55.727 56.287 0.045 0.000 0.901 103 K CB 0.497 33.016 32.500 0.032 0.000 1.089 103 K HN 0.533 nan 8.250 nan 0.000 0.476 104 L N 3.328 124.646 121.223 0.157 0.000 2.417 104 L HA 0.235 4.564 4.340 -0.018 0.000 0.268 104 L C 0.214 177.166 176.870 0.138 0.000 1.158 104 L CA 0.042 54.979 54.840 0.162 0.000 0.819 104 L CB 0.990 43.185 42.059 0.227 0.000 1.112 104 L HN 0.729 nan 8.230 nan 0.000 0.458 105 E N 2.993 123.274 120.200 0.135 0.000 2.246 105 E HA 0.315 4.654 4.350 -0.018 0.000 0.266 105 E C -1.195 175.485 176.600 0.133 0.000 0.880 105 E CA -0.828 55.668 56.400 0.160 0.000 0.762 105 E CB 1.553 31.380 29.700 0.212 0.000 1.180 105 E HN 0.326 nan 8.360 nan 0.000 0.416 106 I N 3.846 124.472 120.570 0.094 0.000 2.322 106 I HA 0.141 4.300 4.170 -0.018 0.000 0.292 106 I C 0.269 176.387 176.117 0.001 0.000 1.060 106 I CA -0.212 61.107 61.300 0.031 0.000 1.309 106 I CB -0.198 37.790 38.000 -0.021 0.000 1.415 106 I HN 0.562 nan 8.210 nan 0.000 0.492 107 N N 7.379 126.093 118.700 0.023 0.000 2.458 107 N HA 0.284 5.013 4.740 -0.018 0.000 0.258 107 N C 0.045 175.414 175.510 -0.235 0.000 1.219 107 N CA -0.122 52.921 53.050 -0.011 0.000 0.902 107 N CB 0.765 39.290 38.487 0.063 0.000 1.076 107 N HN 0.591 nan 8.380 nan 0.000 0.455 108 R N 0.407 120.581 120.500 -0.543 0.000 2.831 108 R HA 0.708 5.037 4.340 -0.018 0.000 0.266 108 R C -1.352 174.798 176.300 -0.251 0.000 1.051 108 R CA -1.133 54.711 56.100 -0.426 0.000 0.943 108 R CB 0.693 30.688 30.300 -0.509 0.000 1.228 108 R HN 0.376 nan 8.270 nan 0.000 0.467 109 A N 1.086 123.847 122.820 -0.099 0.000 2.498 109 A HA 0.152 4.461 4.320 -0.018 0.000 0.239 109 A C -0.552 177.110 177.584 0.130 0.000 1.068 109 A CA -0.114 51.941 52.037 0.030 0.000 0.766 109 A CB -0.192 18.823 19.000 0.025 0.000 1.003 109 A HN 0.651 nan 8.150 nan 0.000 0.497 110 D N 0.777 121.316 120.400 0.232 0.000 2.455 110 D HA 0.417 5.046 4.640 -0.018 0.000 0.241 110 D C 0.192 176.661 176.300 0.281 0.000 1.138 110 D CA 1.331 55.533 54.000 0.336 0.000 0.877 110 D CB 0.913 41.849 40.800 0.226 0.000 1.187 110 D HN 0.722 nan 8.370 nan 0.000 0.451 111 A N 1.213 124.262 122.820 0.382 0.000 2.371 111 A HA 0.700 5.009 4.320 -0.018 0.000 0.311 111 A C -0.356 177.452 177.584 0.373 0.000 1.068 111 A CA -0.748 51.470 52.037 0.302 0.000 0.744 111 A CB 1.524 20.669 19.000 0.241 0.000 1.239 111 A HN 0.550 nan 8.150 nan 0.000 0.435 112 A N 3.440 126.423 122.820 0.271 0.000 2.388 112 A HA 0.710 5.020 4.320 -0.018 0.000 0.257 112 A C -2.278 175.420 177.584 0.189 0.000 1.095 112 A CA -1.345 50.840 52.037 0.247 0.000 0.791 112 A CB -0.299 18.799 19.000 0.164 0.000 1.029 112 A HN 0.608 nan 8.150 nan 0.000 0.489 113 P HA 0.220 nan 4.420 nan 0.000 0.274 113 P C -0.228 177.127 177.300 0.092 0.000 1.231 113 P CA 0.066 63.243 63.100 0.128 0.000 0.790 113 P CB 0.769 32.425 31.700 -0.073 0.000 0.951 114 T N -0.883 113.740 114.554 0.115 0.000 2.749 114 T HA 0.442 4.781 4.350 -0.018 0.000 0.287 114 T C -0.176 174.578 174.700 0.090 0.000 0.970 114 T CA -0.633 61.517 62.100 0.085 0.000 0.980 114 T CB 0.121 69.040 68.868 0.084 0.000 0.924 114 T HN 0.112 nan 8.240 nan 0.000 0.456 115 V N 4.326 124.267 119.914 0.046 0.000 2.370 115 V HA 0.613 4.722 4.120 -0.018 0.000 0.283 115 V C 0.048 176.143 176.094 0.002 0.000 1.023 115 V CA -0.842 61.472 62.300 0.025 0.000 0.857 115 V CB 1.360 33.155 31.823 -0.046 0.000 0.985 115 V HN 1.124 nan 8.190 nan 0.000 0.443 116 S N 5.554 121.274 115.700 0.032 0.000 2.605 116 S HA 0.699 5.158 4.470 -0.018 0.000 0.308 116 S C -0.677 173.714 174.600 -0.349 0.000 1.113 116 S CA -0.501 57.602 58.200 -0.163 0.000 1.049 116 S CB 1.830 64.967 63.200 -0.105 0.000 1.001 116 S HN 0.663 nan 8.310 nan 0.000 0.480 117 I N 3.192 123.508 120.570 -0.423 0.000 2.385 117 I HA 0.605 4.765 4.170 -0.018 0.000 0.294 117 I C -1.642 174.118 176.117 -0.595 0.000 0.988 117 I CA -0.995 60.139 61.300 -0.276 0.000 1.265 117 I CB 0.501 38.516 38.000 0.025 0.000 1.388 117 I HN 0.614 nan 8.210 nan 0.000 0.480 118 F N 7.964 127.846 119.950 -0.112 0.000 2.507 118 F HA 0.534 5.050 4.527 -0.018 0.000 0.325 118 F C -2.112 173.481 175.800 -0.345 0.000 1.116 118 F CA -2.259 55.593 58.000 -0.245 0.000 0.930 118 F CB 1.377 40.258 39.000 -0.197 0.000 1.146 118 F HN 0.310 nan 8.300 nan 0.000 0.447 119 P HA 0.187 nan 4.420 nan 0.000 0.274 119 P C -2.669 174.532 177.300 -0.164 0.000 1.231 119 P CA -1.498 61.327 63.100 -0.459 0.000 0.790 119 P CB 0.112 31.474 31.700 -0.563 0.000 0.951 120 P HA -0.019 nan 4.420 nan 0.000 0.264 120 P C 0.362 177.580 177.300 -0.137 0.000 1.183 120 P CA 0.529 63.484 63.100 -0.241 0.000 0.763 120 P CB 0.033 31.424 31.700 -0.515 0.000 0.807 121 S N 1.037 116.672 115.700 -0.108 0.000 2.603 121 S HA 0.128 4.587 4.470 -0.018 0.000 0.268 121 S C 1.471 176.040 174.600 -0.052 0.000 1.317 121 S CA 0.089 58.250 58.200 -0.065 0.000 1.012 121 S CB 0.633 63.797 63.200 -0.060 0.000 0.926 121 S HN 0.474 nan 8.310 nan 0.000 0.539 122 S N 0.434 116.119 115.700 -0.026 0.000 2.419 122 S HA -0.079 4.380 4.470 -0.018 0.000 0.233 122 S C 1.910 176.497 174.600 -0.021 0.000 1.016 122 S CA 1.037 59.230 58.200 -0.013 0.000 0.974 122 S CB -1.475 61.724 63.200 -0.002 0.000 0.786 122 S HN 1.045 nan 8.310 nan 0.000 0.492 123 E N 1.403 121.586 120.200 -0.028 0.000 2.077 123 E HA -0.170 4.169 4.350 -0.018 0.000 0.193 123 E C 1.971 178.549 176.600 -0.037 0.000 0.989 123 E CA 1.495 57.878 56.400 -0.029 0.000 0.800 123 E CB -0.999 28.683 29.700 -0.031 0.000 0.746 123 E HN 0.819 nan 8.360 nan 0.000 0.452 124 Q N -1.317 118.451 119.800 -0.053 0.000 2.204 124 Q HA 0.041 4.370 4.340 -0.018 0.000 0.198 124 Q C 2.263 178.224 176.000 -0.065 0.000 0.946 124 Q CA 0.656 56.420 55.803 -0.065 0.000 0.859 124 Q CB 0.006 28.690 28.738 -0.091 0.000 0.946 124 Q HN 0.435 nan 8.270 nan 0.000 0.474 125 L N 1.078 122.261 121.223 -0.066 0.000 2.042 125 L HA -0.109 4.220 4.340 -0.018 0.000 0.210 125 L C 1.697 178.559 176.870 -0.013 0.000 1.076 125 L CA 2.088 56.900 54.840 -0.047 0.000 0.749 125 L CB -0.612 41.436 42.059 -0.019 0.000 0.893 125 L HN 0.312 nan 8.230 nan 0.000 0.432 126 T N -4.839 109.708 114.554 -0.011 0.000 3.256 126 T HA 0.275 4.614 4.350 -0.018 0.000 0.237 126 T C 0.883 175.577 174.700 -0.010 0.000 0.908 126 T CA 0.303 62.401 62.100 -0.003 0.000 0.966 126 T CB 0.012 68.880 68.868 0.001 0.000 1.134 126 T HN 0.154 nan 8.240 nan 0.000 0.573 127 S N -0.430 115.261 115.700 -0.016 0.000 2.617 127 S HA 0.543 5.002 4.470 -0.018 0.000 0.278 127 S C 1.595 176.185 174.600 -0.017 0.000 1.082 127 S CA -0.016 58.173 58.200 -0.018 0.000 1.228 127 S CB 0.822 64.008 63.200 -0.025 0.000 1.130 127 S HN 0.827 nan 8.310 nan 0.000 0.621 128 G N 0.956 109.746 108.800 -0.017 0.000 2.797 128 G HA2 0.026 3.975 3.960 -0.018 0.000 0.195 128 G HA3 0.026 3.975 3.960 -0.018 0.000 0.195 128 G C 0.263 175.150 174.900 -0.021 0.000 1.026 128 G CA -0.168 44.925 45.100 -0.013 0.000 0.759 128 G HN 0.784 nan 8.290 nan 0.000 0.475 129 G N -0.385 108.390 108.800 -0.042 0.000 2.552 129 G HA2 0.820 4.769 3.960 -0.018 0.000 0.324 129 G HA3 0.820 4.769 3.960 -0.018 0.000 0.324 129 G C -0.427 174.404 174.900 -0.116 0.000 1.217 129 G CA -0.029 45.032 45.100 -0.065 0.000 0.989 129 G HN 1.615 nan 8.290 nan 0.000 0.490 130 A N 0.189 122.907 122.820 -0.171 0.000 2.611 130 A HA 0.641 4.950 4.320 -0.018 0.000 0.282 130 A C -0.361 177.021 177.584 -0.336 0.000 1.114 130 A CA -0.391 51.443 52.037 -0.338 0.000 0.800 130 A CB 0.948 19.630 19.000 -0.531 0.000 1.325 130 A HN 0.654 nan 8.150 nan 0.000 0.411 131 S N 0.974 116.507 115.700 -0.280 0.000 2.457 131 S HA 0.510 4.969 4.470 -0.018 0.000 0.289 131 S C 0.013 174.476 174.600 -0.229 0.000 1.163 131 S CA -0.373 57.688 58.200 -0.233 0.000 1.078 131 S CB 1.163 64.266 63.200 -0.162 0.000 0.987 131 S HN 0.665 nan 8.310 nan 0.000 0.482 132 V N 4.655 124.436 119.914 -0.221 0.000 2.318 132 V HA 0.378 4.487 4.120 -0.018 0.000 0.271 132 V C 0.146 176.254 176.094 0.023 0.000 1.030 132 V CA -0.656 61.613 62.300 -0.051 0.000 0.844 132 V CB 1.094 32.936 31.823 0.032 0.000 1.015 132 V HN 0.619 nan 8.190 nan 0.000 0.460 133 V N 5.813 125.780 119.914 0.088 0.000 2.539 133 V HA 0.635 4.744 4.120 -0.018 0.000 0.292 133 V C -0.359 175.808 176.094 0.122 0.000 1.045 133 V CA -0.198 62.123 62.300 0.034 0.000 0.945 133 V CB 1.616 33.315 31.823 -0.207 0.000 0.993 133 V HN 1.045 nan 8.190 nan 0.000 0.464 134 c N 7.606 126.249 118.600 0.071 0.000 2.432 134 c HA 0.652 5.211 4.570 -0.018 0.000 0.334 134 c C -0.948 173.113 174.090 -0.048 0.000 1.155 134 c CA -0.923 55.412 56.329 0.009 0.000 1.335 134 c CB -0.097 42.417 42.510 0.007 0.000 1.964 134 c HN 0.746 nan 8.230 nan 0.000 0.444 135 F N 6.550 126.614 119.950 0.188 0.000 2.404 135 F HA 0.562 5.078 4.527 -0.018 0.000 0.345 135 F C 0.285 176.120 175.800 0.058 0.000 1.110 135 F CA -0.993 57.085 58.000 0.130 0.000 1.130 135 F CB 1.025 40.140 39.000 0.191 0.000 1.129 135 F HN 0.254 nan 8.300 nan 0.000 0.500 136 L N 4.704 126.069 121.223 0.238 0.000 2.313 136 L HA 0.380 4.709 4.340 -0.018 0.000 0.273 136 L C -0.563 176.505 176.870 0.329 0.000 1.028 136 L CA -0.440 54.481 54.840 0.135 0.000 0.871 136 L CB 0.210 42.206 42.059 -0.104 0.000 1.242 136 L HN 0.493 nan 8.230 nan 0.000 0.434 137 N N 3.163 122.030 118.700 0.278 0.000 2.443 137 N HA 0.331 5.060 4.740 -0.018 0.000 0.295 137 N C 0.176 175.824 175.510 0.230 0.000 1.076 137 N CA -0.387 52.798 53.050 0.225 0.000 0.919 137 N CB 1.285 39.843 38.487 0.118 0.000 1.176 137 N HN 0.347 nan 8.380 nan 0.000 0.487 138 N N 0.751 119.518 118.700 0.112 0.000 2.696 138 N HA -0.215 4.514 4.740 -0.018 0.000 0.256 138 N C -1.016 174.584 175.510 0.151 0.000 1.031 138 N CA 0.638 53.723 53.050 0.059 0.000 0.730 138 N CB -1.375 37.144 38.487 0.054 0.000 0.894 138 N HN 0.444 nan 8.380 nan 0.000 0.544 139 F N -1.091 118.928 119.950 0.115 0.000 2.575 139 F HA 0.828 5.344 4.527 -0.018 0.000 0.330 139 F C -0.434 175.548 175.800 0.304 0.000 1.056 139 F CA -1.316 56.742 58.000 0.097 0.000 0.964 139 F CB 1.209 40.097 39.000 -0.186 0.000 1.258 139 F HN 0.030 nan 8.300 nan 0.000 0.484 140 Y N 1.918 122.471 120.300 0.421 0.000 2.474 140 Y HA 0.457 4.996 4.550 -0.019 0.000 0.326 140 Y C -2.928 173.318 175.900 0.577 0.000 1.160 140 Y CA -2.132 56.233 58.100 0.442 0.000 1.056 140 Y CB 2.356 40.976 38.460 0.266 0.000 1.330 140 Y HN 0.521 nan 8.280 nan 0.000 0.447 141 P HA 0.133 nan 4.420 nan 0.000 0.289 141 P C -0.078 177.213 177.300 -0.015 0.000 1.299 141 P CA -0.139 62.584 63.100 -0.629 0.000 0.766 141 P CB 1.272 32.693 31.700 -0.466 0.000 1.226 142 K N -0.132 120.047 120.400 -0.369 0.000 2.211 142 K HA -0.074 4.235 4.320 -0.018 0.000 0.203 142 K C 0.612 177.254 176.600 0.071 0.000 1.050 142 K CA 1.196 57.224 56.287 -0.431 0.000 0.945 142 K CB -0.910 30.928 32.500 -1.103 0.000 0.732 142 K HN 0.619 nan 8.250 nan 0.000 0.451 143 D N 1.618 122.032 120.400 0.023 0.000 2.389 143 D HA 0.182 4.811 4.640 -0.018 0.000 0.263 143 D C -0.420 176.024 176.300 0.241 0.000 1.255 143 D CA 0.377 54.422 54.000 0.075 0.000 0.914 143 D CB -0.156 40.646 40.800 0.005 0.000 1.116 143 D HN 0.318 nan 8.370 nan 0.000 0.502 144 I N 1.473 122.186 120.570 0.237 0.000 2.722 144 I HA 0.344 4.503 4.170 -0.018 0.000 0.295 144 I C -0.972 175.235 176.117 0.150 0.000 1.161 144 I CA -0.897 60.475 61.300 0.121 0.000 1.032 144 I CB 2.229 40.064 38.000 -0.275 0.000 1.244 144 I HN 0.483 nan 8.210 nan 0.000 0.421 145 N N 5.547 124.282 118.700 0.059 0.000 2.362 145 N HA 0.600 5.329 4.740 -0.018 0.000 0.298 145 N C -1.710 173.792 175.510 -0.014 0.000 1.048 145 N CA -0.451 52.634 53.050 0.058 0.000 0.858 145 N CB 2.208 40.720 38.487 0.041 0.000 1.218 145 N HN 0.278 nan 8.380 nan 0.000 0.488 146 V N 1.561 121.475 119.914 -0.000 0.000 2.531 146 V HA 0.491 4.600 4.120 -0.018 0.000 0.301 146 V C 0.103 176.182 176.094 -0.025 0.000 1.034 146 V CA -0.838 61.417 62.300 -0.076 0.000 0.865 146 V CB 1.205 32.957 31.823 -0.119 0.000 0.995 146 V HN 0.735 nan 8.190 nan 0.000 0.424 147 K N 3.647 123.996 120.400 -0.085 0.000 2.274 147 K HA 0.609 4.918 4.320 -0.018 0.000 0.262 147 K C -1.139 175.409 176.600 -0.087 0.000 0.961 147 K CA -0.559 55.716 56.287 -0.019 0.000 0.833 147 K CB 1.022 33.512 32.500 -0.017 0.000 1.102 147 K HN 0.688 nan 8.250 nan 0.000 0.436 148 W N 1.766 123.060 121.300 -0.010 0.000 2.365 148 W HA 0.454 5.103 4.660 -0.018 0.000 0.316 148 W C 0.464 176.962 176.519 -0.035 0.000 1.164 148 W CA -0.106 57.234 57.345 -0.008 0.000 1.204 148 W CB 1.466 30.935 29.460 0.016 0.000 1.213 148 W HN 0.518 nan 8.180 nan 0.000 0.539 149 K N 4.219 124.720 120.400 0.170 0.000 2.426 149 K HA 0.541 4.850 4.320 -0.018 0.000 0.254 149 K C -0.970 175.605 176.600 -0.041 0.000 0.936 149 K CA -0.754 55.551 56.287 0.030 0.000 0.801 149 K CB 1.861 34.335 32.500 -0.043 0.000 1.139 149 K HN 0.321 nan 8.250 nan 0.000 0.424 150 I N 2.744 123.215 120.570 -0.166 0.000 2.362 150 I HA 0.116 4.275 4.170 -0.018 0.000 0.289 150 I C -0.229 175.638 176.117 -0.417 0.000 0.994 150 I CA -0.441 60.600 61.300 -0.432 0.000 1.158 150 I CB 1.548 39.236 38.000 -0.519 0.000 1.315 150 I HN 0.687 nan 8.210 nan 0.000 0.451 151 D N 5.099 125.250 120.400 -0.416 0.000 2.955 151 D HA -0.223 4.406 4.640 -0.018 0.000 0.226 151 D C 1.111 177.302 176.300 -0.183 0.000 1.178 151 D CA 1.745 55.582 54.000 -0.271 0.000 0.808 151 D CB -0.788 39.859 40.800 -0.254 0.000 1.099 151 D HN 1.160 nan 8.370 nan 0.000 0.421 152 G N -1.337 107.363 108.800 -0.166 0.000 2.313 152 G HA2 -0.258 3.691 3.960 -0.018 0.000 0.215 152 G HA3 -0.258 3.691 3.960 -0.018 0.000 0.215 152 G C 0.284 175.125 174.900 -0.097 0.000 1.023 152 G CA 0.576 45.608 45.100 -0.112 0.000 0.626 152 G HN 1.153 nan 8.290 nan 0.000 0.503 153 S N 0.747 116.376 115.700 -0.118 0.000 2.513 153 S HA 0.586 5.045 4.470 -0.018 0.000 0.276 153 S C 0.019 174.576 174.600 -0.071 0.000 1.254 153 S CA 0.175 58.321 58.200 -0.091 0.000 1.053 153 S CB 2.175 65.315 63.200 -0.100 0.000 0.958 153 S HN 0.611 nan 8.310 nan 0.000 0.491 154 E N 2.073 122.252 120.200 -0.034 0.000 2.415 154 E HA 0.044 4.383 4.350 -0.018 0.000 0.263 154 E C -0.175 176.435 176.600 0.016 0.000 0.995 154 E CA -0.145 56.257 56.400 0.004 0.000 0.915 154 E CB 0.497 30.204 29.700 0.011 0.000 0.951 154 E HN 0.612 nan 8.360 nan 0.000 0.449 155 R N 2.756 123.292 120.500 0.060 0.000 2.387 155 R HA 0.203 4.533 4.340 -0.018 0.000 0.314 155 R C 0.515 176.871 176.300 0.093 0.000 0.958 155 R CA 0.352 56.486 56.100 0.057 0.000 0.846 155 R CB 1.361 31.686 30.300 0.041 0.000 1.147 155 R HN 0.706 nan 8.270 nan 0.000 0.447 156 Q N 2.548 122.385 119.800 0.061 0.000 2.396 156 Q HA 0.069 4.398 4.340 -0.018 0.000 0.220 156 Q C 0.364 176.389 176.000 0.042 0.000 0.900 156 Q CA 0.564 56.408 55.803 0.069 0.000 0.925 156 Q CB -0.120 28.652 28.738 0.056 0.000 1.065 156 Q HN 0.649 nan 8.270 nan 0.000 0.535 157 N N 0.073 118.786 118.700 0.021 0.000 2.530 157 N HA 0.445 5.174 4.740 -0.018 0.000 0.273 157 N C 0.828 176.324 175.510 -0.023 0.000 1.173 157 N CA 1.412 54.465 53.050 0.006 0.000 0.967 157 N CB 1.061 39.553 38.487 0.009 0.000 1.109 157 N HN 0.590 nan 8.380 nan 0.000 0.453 158 G N 0.625 109.408 108.800 -0.028 0.000 2.176 158 G HA2 -0.207 3.742 3.960 -0.018 0.000 0.252 158 G HA3 -0.207 3.742 3.960 -0.018 0.000 0.252 158 G C -0.557 174.276 174.900 -0.113 0.000 1.024 158 G CA 0.250 45.314 45.100 -0.060 0.000 0.755 158 G HN 0.459 nan 8.290 nan 0.000 0.507 159 V N 0.890 120.754 119.914 -0.085 0.000 2.417 159 V HA 0.674 4.783 4.120 -0.018 0.000 0.291 159 V C 0.468 176.553 176.094 -0.016 0.000 1.024 159 V CA -0.714 61.520 62.300 -0.109 0.000 0.861 159 V CB 1.801 33.592 31.823 -0.052 0.000 0.985 159 V HN 0.300 nan 8.190 nan 0.000 0.436 160 L N 5.126 126.338 121.223 -0.020 0.000 2.319 160 L HA 0.540 4.869 4.340 -0.018 0.000 0.281 160 L C -0.206 176.697 176.870 0.055 0.000 1.005 160 L CA -0.285 54.573 54.840 0.031 0.000 0.828 160 L CB 1.422 43.489 42.059 0.013 0.000 1.227 160 L HN 0.640 nan 8.230 nan 0.000 0.415 161 N N 1.556 120.308 118.700 0.086 0.000 2.400 161 N HA 0.407 5.136 4.740 -0.018 0.000 0.288 161 N C -0.886 174.669 175.510 0.075 0.000 1.024 161 N CA -0.347 52.708 53.050 0.008 0.000 0.894 161 N CB 1.921 40.391 38.487 -0.027 0.000 1.173 161 N HN 0.367 nan 8.380 nan 0.000 0.487 162 S N 2.519 118.208 115.700 -0.018 0.000 2.707 162 S HA 0.319 4.778 4.470 -0.018 0.000 0.312 162 S C -1.144 173.508 174.600 0.086 0.000 1.116 162 S CA -0.726 57.552 58.200 0.129 0.000 1.078 162 S CB 0.482 63.753 63.200 0.118 0.000 0.997 162 S HN 0.486 nan 8.310 nan 0.000 0.477 163 W N 3.748 125.131 121.300 0.138 0.000 2.316 163 W HA 0.264 4.914 4.660 -0.017 0.000 0.321 163 W C 1.028 177.627 176.519 0.133 0.000 1.203 163 W CA -0.644 56.796 57.345 0.159 0.000 1.214 163 W CB 1.527 31.072 29.460 0.143 0.000 1.169 163 W HN 0.709 nan 8.180 nan 0.000 0.561 164 T N -0.542 114.204 114.554 0.320 0.000 2.828 164 T HA 0.095 4.435 4.350 -0.018 0.000 0.290 164 T C 0.113 174.974 174.700 0.269 0.000 1.019 164 T CA -0.684 61.543 62.100 0.212 0.000 1.031 164 T CB 1.272 70.201 68.868 0.102 0.000 1.001 164 T HN 0.190 nan 8.240 nan 0.000 0.531 165 D N 0.777 121.273 120.400 0.160 0.000 2.360 165 D HA 0.113 4.742 4.640 -0.018 0.000 0.242 165 D C 0.494 176.787 176.300 -0.011 0.000 1.184 165 D CA -0.147 53.933 54.000 0.132 0.000 0.930 165 D CB 0.464 41.309 40.800 0.075 0.000 1.161 165 D HN 0.588 nan 8.370 nan 0.000 0.447 166 Q N 1.046 120.746 119.800 -0.166 0.000 2.269 166 Q HA -0.078 4.251 4.340 -0.018 0.000 0.300 166 Q C 0.002 175.866 176.000 -0.228 0.000 1.070 166 Q CA 0.485 56.017 55.803 -0.452 0.000 0.957 166 Q CB 0.491 28.978 28.738 -0.418 0.000 1.131 166 Q HN 0.333 nan 8.270 nan 0.000 0.377 167 D N 1.258 121.518 120.400 -0.233 0.000 2.493 167 D HA -0.071 4.558 4.640 -0.018 0.000 0.240 167 D C 0.735 176.969 176.300 -0.109 0.000 1.142 167 D CA 0.310 54.229 54.000 -0.136 0.000 0.872 167 D CB 0.924 41.648 40.800 -0.125 0.000 1.173 167 D HN 0.651 nan 8.370 nan 0.000 0.467 168 S N 2.408 118.067 115.700 -0.068 0.000 2.489 168 S HA -0.085 4.374 4.470 -0.018 0.000 0.228 168 S C 1.794 176.369 174.600 -0.041 0.000 0.995 168 S CA 1.089 59.262 58.200 -0.045 0.000 0.934 168 S CB 0.080 63.265 63.200 -0.025 0.000 0.771 168 S HN 0.592 nan 8.310 nan 0.000 0.522 169 K N 2.364 122.735 120.400 -0.048 0.000 2.102 169 K HA 0.089 4.398 4.320 -0.018 0.000 0.206 169 K C 1.611 178.178 176.600 -0.054 0.000 1.031 169 K CA 1.149 57.411 56.287 -0.041 0.000 0.962 169 K CB -1.302 31.177 32.500 -0.034 0.000 0.811 169 K HN 0.663 nan 8.250 nan 0.000 0.453 170 D N -1.206 119.155 120.400 -0.066 0.000 2.349 170 D HA 0.129 4.758 4.640 -0.018 0.000 0.214 170 D C 0.157 176.389 176.300 -0.113 0.000 1.063 170 D CA 0.823 54.779 54.000 -0.073 0.000 0.847 170 D CB 0.299 41.068 40.800 -0.052 0.000 0.933 170 D HN 0.189 nan 8.370 nan 0.000 0.513 171 S N -0.907 114.709 115.700 -0.140 0.000 3.270 171 S HA -0.196 4.263 4.470 -0.018 0.000 0.293 171 S C 0.627 175.079 174.600 -0.246 0.000 1.278 171 S CA 1.152 59.231 58.200 -0.201 0.000 1.038 171 S CB -2.430 60.647 63.200 -0.204 0.000 1.218 171 S HN 0.847 nan 8.310 nan 0.000 0.659 172 T N -1.024 113.417 114.554 -0.188 0.000 2.847 172 T HA 0.679 5.018 4.350 -0.018 0.000 0.279 172 T C -0.096 174.398 174.700 -0.345 0.000 0.984 172 T CA -0.514 61.512 62.100 -0.122 0.000 0.988 172 T CB 0.717 69.560 68.868 -0.042 0.000 1.040 172 T HN 0.175 nan 8.240 nan 0.000 0.528 173 Y N -0.634 119.483 120.300 -0.305 0.000 2.496 173 Y HA 0.641 5.179 4.550 -0.019 0.000 0.331 173 Y C 0.689 176.166 175.900 -0.707 0.000 1.140 173 Y CA -0.802 57.011 58.100 -0.479 0.000 1.166 173 Y CB 2.275 40.399 38.460 -0.561 0.000 1.249 173 Y HN 0.738 nan 8.280 nan 0.000 0.479 174 S N 1.889 117.495 115.700 -0.157 0.000 2.599 174 S HA 0.801 5.260 4.470 -0.018 0.000 0.287 174 S C -1.235 173.461 174.600 0.161 0.000 1.105 174 S CA -0.867 57.349 58.200 0.027 0.000 0.899 174 S CB 1.816 65.030 63.200 0.023 0.000 1.100 174 S HN 0.592 nan 8.310 nan 0.000 0.482 175 M N 0.614 120.342 119.600 0.212 0.000 2.413 175 M HA 0.710 5.179 4.480 -0.018 0.000 0.287 175 M C -1.201 175.116 176.300 0.028 0.000 1.186 175 M CA -0.482 54.771 55.300 -0.077 0.000 0.927 175 M CB 2.007 34.170 32.600 -0.728 0.000 1.715 175 M HN 0.431 nan 8.290 nan 0.000 0.478 176 S N 1.462 117.184 115.700 0.036 0.000 2.454 176 S HA 0.791 5.250 4.470 -0.018 0.000 0.306 176 S C -0.681 173.942 174.600 0.037 0.000 1.100 176 S CA -0.589 57.718 58.200 0.177 0.000 1.087 176 S CB 1.568 64.971 63.200 0.338 0.000 1.019 176 S HN 0.888 nan 8.310 nan 0.000 0.480 177 S N 2.229 117.987 115.700 0.096 0.000 2.456 177 S HA 0.637 5.096 4.470 -0.018 0.000 0.316 177 S C -0.810 173.967 174.600 0.296 0.000 1.089 177 S CA -0.433 57.898 58.200 0.217 0.000 1.101 177 S CB 0.660 64.074 63.200 0.357 0.000 0.995 177 S HN 0.807 nan 8.310 nan 0.000 0.468 178 T N 5.505 120.116 114.554 0.096 0.000 2.815 178 T HA 0.366 4.705 4.350 -0.018 0.000 0.289 178 T C -0.875 173.624 174.700 -0.334 0.000 1.000 178 T CA -0.418 61.633 62.100 -0.082 0.000 0.958 178 T CB 0.918 69.746 68.868 -0.067 0.000 0.944 178 T HN 0.512 nan 8.240 nan 0.000 0.442 179 L N 4.638 125.416 121.223 -0.743 0.000 2.261 179 L HA 0.508 4.837 4.340 -0.018 0.000 0.289 179 L C -0.154 176.460 176.870 -0.427 0.000 1.059 179 L CA 0.226 54.585 54.840 -0.801 0.000 0.816 179 L CB 0.429 41.644 42.059 -1.406 0.000 1.191 179 L HN 0.543 nan 8.230 nan 0.000 0.431 180 T N 6.515 120.909 114.554 -0.266 0.000 2.749 180 T HA 0.674 5.013 4.350 -0.018 0.000 0.287 180 T C -0.264 174.366 174.700 -0.116 0.000 0.970 180 T CA -0.288 61.707 62.100 -0.176 0.000 0.980 180 T CB 0.839 69.632 68.868 -0.126 0.000 0.924 180 T HN 0.359 nan 8.240 nan 0.000 0.456 181 L N 2.140 123.306 121.223 -0.096 0.000 2.279 181 L HA 0.661 4.990 4.340 -0.018 0.000 0.262 181 L C 1.040 177.898 176.870 -0.019 0.000 1.019 181 L CA -1.048 53.784 54.840 -0.014 0.000 0.823 181 L CB 1.077 43.186 42.059 0.084 0.000 1.358 181 L HN 0.679 nan 8.230 nan 0.000 0.432 182 T N -3.172 111.395 114.554 0.022 0.000 2.828 182 T HA 0.388 4.727 4.350 -0.018 0.000 0.290 182 T C 1.065 175.796 174.700 0.051 0.000 1.019 182 T CA -0.010 62.101 62.100 0.019 0.000 1.031 182 T CB 0.787 69.669 68.868 0.023 0.000 1.001 182 T HN 0.692 nan 8.240 nan 0.000 0.531 183 K N -0.083 120.340 120.400 0.038 0.000 2.211 183 K HA 0.047 4.356 4.320 -0.018 0.000 0.203 183 K C 2.192 178.857 176.600 0.108 0.000 1.050 183 K CA 2.079 58.413 56.287 0.079 0.000 0.945 183 K CB -1.866 30.659 32.500 0.043 0.000 0.732 183 K HN 0.915 nan 8.250 nan 0.000 0.451 184 D N -0.249 120.190 120.400 0.065 0.000 2.162 184 D HA 0.069 4.698 4.640 -0.018 0.000 0.203 184 D C 2.168 178.487 176.300 0.032 0.000 0.967 184 D CA 1.494 55.518 54.000 0.039 0.000 0.840 184 D CB -0.433 40.377 40.800 0.017 0.000 0.972 184 D HN 0.680 nan 8.370 nan 0.000 0.482 185 E N -1.007 119.229 120.200 0.060 0.000 2.285 185 E HA 0.054 4.394 4.350 -0.018 0.000 0.194 185 E C 1.739 178.424 176.600 0.142 0.000 0.997 185 E CA 0.825 57.260 56.400 0.058 0.000 0.845 185 E CB -0.882 28.874 29.700 0.094 0.000 0.782 185 E HN 0.803 nan 8.360 nan 0.000 0.491 186 Y N 0.934 121.272 120.300 0.063 0.000 2.243 186 Y HA 0.124 4.663 4.550 -0.018 0.000 0.293 186 Y C 2.568 178.543 175.900 0.125 0.000 1.124 186 Y CA 2.382 60.551 58.100 0.114 0.000 1.159 186 Y CB -0.255 38.196 38.460 -0.016 0.000 1.008 186 Y HN 0.280 nan 8.280 nan 0.000 0.527 187 E N 1.142 121.310 120.200 -0.053 0.000 2.511 187 E HA -0.029 4.310 4.350 -0.018 0.000 0.196 187 E C 1.980 178.502 176.600 -0.130 0.000 1.066 187 E CA 0.765 57.084 56.400 -0.136 0.000 0.871 187 E CB -0.818 28.867 29.700 -0.024 0.000 0.863 187 E HN 0.575 nan 8.360 nan 0.000 0.520 188 R N -0.610 119.788 120.500 -0.170 0.000 2.300 188 R HA 0.055 4.384 4.340 -0.018 0.000 0.199 188 R C -0.127 175.870 176.300 -0.504 0.000 0.920 188 R CA 0.219 56.123 56.100 -0.327 0.000 1.046 188 R CB 0.148 30.202 30.300 -0.409 0.000 0.984 188 R HN 0.446 nan 8.270 nan 0.000 0.493 189 H N -2.334 116.718 119.070 -0.031 0.000 2.941 189 H HA 0.185 4.730 4.556 -0.018 0.000 0.344 189 H C -0.358 174.919 175.328 -0.085 0.000 1.235 189 H CA -0.740 55.252 56.048 -0.094 0.000 1.149 189 H CB 1.707 31.358 29.762 -0.186 0.000 1.885 189 H HN -0.103 nan 8.280 nan 0.000 0.558 190 N N -0.028 118.651 118.700 -0.034 0.000 2.905 190 N HA 0.038 4.767 4.740 -0.018 0.000 0.237 190 N C 0.125 175.569 175.510 -0.111 0.000 1.017 190 N CA 0.800 53.828 53.050 -0.037 0.000 1.127 190 N CB 0.030 38.493 38.487 -0.039 0.000 1.608 190 N HN 0.690 nan 8.380 nan 0.000 0.522 191 S N 0.139 115.690 115.700 -0.248 0.000 2.405 191 S HA 0.346 4.805 4.470 -0.018 0.000 0.291 191 S C -1.220 173.127 174.600 -0.422 0.000 1.137 191 S CA -0.149 57.900 58.200 -0.252 0.000 1.061 191 S CB -0.722 62.374 63.200 -0.175 0.000 1.001 191 S HN 0.343 nan 8.310 nan 0.000 0.507 192 Y N 2.322 122.394 120.300 -0.381 0.000 2.342 192 Y HA 0.502 5.041 4.550 -0.018 0.000 0.338 192 Y C 0.493 176.278 175.900 -0.192 0.000 0.965 192 Y CA -0.433 57.502 58.100 -0.276 0.000 1.159 192 Y CB 1.868 40.090 38.460 -0.395 0.000 1.157 192 Y HN 0.527 nan 8.280 nan 0.000 0.486 193 T N 2.764 117.362 114.554 0.073 0.000 2.893 193 T HA 0.496 4.835 4.350 -0.018 0.000 0.293 193 T C -0.970 173.549 174.700 -0.301 0.000 1.027 193 T CA -0.790 61.265 62.100 -0.075 0.000 0.988 193 T CB 0.654 69.462 68.868 -0.101 0.000 1.043 193 T HN 0.718 nan 8.240 nan 0.000 0.461 194 c N 1.522 119.770 118.600 -0.587 0.000 2.379 194 c HA 0.801 5.360 4.570 -0.018 0.000 0.323 194 c C -0.273 173.526 174.090 -0.485 0.000 1.262 194 c CA -0.986 54.778 56.329 -0.943 0.000 1.581 194 c CB 0.044 41.690 42.510 -1.440 0.000 2.221 194 c HN 0.919 nan 8.230 nan 0.000 0.497 195 E N 1.664 121.629 120.200 -0.391 0.000 2.145 195 E HA 0.550 4.889 4.350 -0.018 0.000 0.262 195 E C -0.415 176.066 176.600 -0.199 0.000 0.883 195 E CA -0.234 56.029 56.400 -0.229 0.000 0.748 195 E CB 1.875 31.482 29.700 -0.155 0.000 1.140 195 E HN 0.936 nan 8.360 nan 0.000 0.417 196 A N 3.188 125.904 122.820 -0.173 0.000 2.310 196 A HA 0.319 4.628 4.320 -0.018 0.000 0.300 196 A C -0.074 177.455 177.584 -0.092 0.000 1.269 196 A CA -0.353 51.590 52.037 -0.157 0.000 0.909 196 A CB 0.268 19.159 19.000 -0.182 0.000 1.144 196 A HN 0.466 nan 8.150 nan 0.000 0.540 197 T N 3.833 118.348 114.554 -0.065 0.000 2.753 197 T HA 0.415 4.754 4.350 -0.018 0.000 0.297 197 T C -0.355 174.371 174.700 0.043 0.000 0.981 197 T CA 0.026 62.117 62.100 -0.014 0.000 0.956 197 T CB -0.017 68.842 68.868 -0.014 0.000 0.936 197 T HN 0.753 nan 8.240 nan 0.000 0.463 198 H N 2.086 121.111 119.070 -0.075 0.000 2.865 198 H HA 0.309 4.854 4.556 -0.018 0.000 0.372 198 H C 0.593 175.909 175.328 -0.019 0.000 1.173 198 H CA -0.983 55.028 56.048 -0.061 0.000 1.147 198 H CB 1.733 31.441 29.762 -0.090 0.000 1.805 198 H HN 0.578 nan 8.280 nan 0.000 0.553 199 K N 0.328 120.428 120.400 -0.499 0.000 2.551 199 K HA -0.007 4.302 4.320 -0.018 0.000 0.192 199 K C 0.745 177.210 176.600 -0.226 0.000 1.027 199 K CA 1.120 57.224 56.287 -0.305 0.000 1.059 199 K CB -0.021 32.320 32.500 -0.265 0.000 0.831 199 K HN 0.448 nan 8.250 nan 0.000 0.508 200 T N -3.482 110.956 114.554 -0.193 0.000 3.065 200 T HA 0.167 4.506 4.350 -0.018 0.000 0.252 200 T C 0.901 175.614 174.700 0.021 0.000 1.099 200 T CA 0.208 62.303 62.100 -0.010 0.000 1.063 200 T CB 0.129 69.088 68.868 0.152 0.000 0.948 200 T HN 0.320 nan 8.240 nan 0.000 0.506 201 S N -0.137 115.568 115.700 0.009 0.000 2.564 201 S HA 0.615 5.074 4.470 -0.018 0.000 0.274 201 S C 0.829 175.426 174.600 -0.005 0.000 1.124 201 S CA -0.555 57.651 58.200 0.010 0.000 0.869 201 S CB 1.152 64.364 63.200 0.021 0.000 1.105 201 S HN -0.026 nan 8.310 nan 0.000 0.472 202 T N 1.923 116.474 114.554 -0.006 0.000 2.770 202 T HA 0.070 4.409 4.350 -0.018 0.000 0.263 202 T C 1.192 175.886 174.700 -0.011 0.000 1.039 202 T CA 1.701 63.795 62.100 -0.010 0.000 1.142 202 T CB -0.363 68.501 68.868 -0.008 0.000 0.868 202 T HN 0.950 nan 8.240 nan 0.000 0.435 203 S N 1.808 117.503 115.700 -0.009 0.000 2.617 203 S HA 0.573 5.032 4.470 -0.018 0.000 0.283 203 S C -2.859 171.731 174.600 -0.016 0.000 1.189 203 S CA -1.678 56.514 58.200 -0.014 0.000 1.036 203 S CB 1.135 64.326 63.200 -0.014 0.000 1.014 203 S HN -0.012 nan 8.310 nan 0.000 0.522 204 P HA 0.284 nan 4.420 nan 0.000 0.271 204 P C -0.824 176.451 177.300 -0.041 0.000 1.233 204 P CA -0.403 62.675 63.100 -0.037 0.000 0.789 204 P CB 0.248 31.916 31.700 -0.053 0.000 0.951 205 I N 0.625 121.163 120.570 -0.053 0.000 2.282 205 I HA 0.257 4.416 4.170 -0.018 0.000 0.290 205 I C 0.480 176.546 176.117 -0.085 0.000 1.090 205 I CA -0.482 60.785 61.300 -0.055 0.000 1.231 205 I CB 0.203 38.176 38.000 -0.045 0.000 1.434 205 I HN 0.128 nan 8.210 nan 0.000 0.487 206 V N 4.948 124.816 119.914 -0.076 0.000 2.461 206 V HA 0.714 4.823 4.120 -0.018 0.000 0.275 206 V C 0.314 176.357 176.094 -0.085 0.000 1.047 206 V CA -0.381 61.863 62.300 -0.095 0.000 0.955 206 V CB 0.893 32.669 31.823 -0.077 0.000 0.988 206 V HN 0.666 nan 8.190 nan 0.000 0.471 207 K N 3.401 123.734 120.400 -0.111 0.000 2.535 207 K HA 0.908 5.217 4.320 -0.018 0.000 0.253 207 K C -0.190 176.381 176.600 -0.047 0.000 0.953 207 K CA 0.181 56.420 56.287 -0.079 0.000 0.863 207 K CB 1.008 33.447 32.500 -0.102 0.000 1.111 207 K HN 2.134 nan 8.250 nan 0.000 0.431 208 S N 0.893 116.600 115.700 0.011 0.000 2.677 208 S HA 1.003 5.462 4.470 -0.018 0.000 0.304 208 S C -0.343 174.377 174.600 0.199 0.000 1.108 208 S CA -0.766 57.462 58.200 0.047 0.000 0.944 208 S CB 0.616 63.807 63.200 -0.015 0.000 1.127 208 S HN 1.701 nan 8.310 nan 0.000 0.511 209 F N -1.834 118.157 119.950 0.069 0.000 2.635 209 F HA 0.666 5.182 4.527 -0.018 0.000 0.314 209 F C -0.541 175.338 175.800 0.131 0.000 1.119 209 F CA -0.954 57.093 58.000 0.078 0.000 1.000 209 F CB 0.590 39.630 39.000 0.067 0.000 1.278 209 F HN 0.628 nan 8.300 nan 0.000 0.446 210 N N 2.303 121.084 118.700 0.136 0.000 2.472 210 N HA 0.319 5.048 4.740 -0.018 0.000 0.277 210 N C 0.614 176.251 175.510 0.211 0.000 1.081 210 N CA -0.412 52.683 53.050 0.075 0.000 0.973 210 N CB 1.430 39.947 38.487 0.052 0.000 1.105 210 N HN 0.914 nan 8.380 nan 0.000 0.470 211 R N 0.457 121.055 120.500 0.164 0.000 2.237 211 R HA -0.071 4.258 4.340 -0.018 0.000 0.219 211 R C 0.498 176.865 176.300 0.112 0.000 1.080 211 R CA 1.103 57.314 56.100 0.184 0.000 0.995 211 R CB 0.052 30.368 30.300 0.027 0.000 0.875 211 R HN 0.704 nan 8.270 nan 0.000 0.462 212 N N 0.664 119.410 118.700 0.077 0.000 2.354 212 N HA -0.126 4.603 4.740 -0.018 0.000 0.179 212 N C 1.816 177.364 175.510 0.064 0.000 1.021 212 N CA 1.428 54.509 53.050 0.053 0.000 0.887 212 N CB -0.281 38.224 38.487 0.030 0.000 0.974 212 N HN 0.430 nan 8.380 nan 0.000 0.437 213 E N 0.556 120.809 120.200 0.087 0.000 2.153 213 E HA -0.071 4.268 4.350 -0.018 0.000 0.194 213 E C 1.219 177.861 176.600 0.071 0.000 0.988 213 E CA 0.831 57.279 56.400 0.080 0.000 0.811 213 E CB -0.591 29.171 29.700 0.102 0.000 0.746 213 E HN 0.310 nan 8.360 nan 0.000 0.466 214 C N 0.000 119.350 119.300 0.083 0.000 2.653 214 C HA 0.000 4.449 4.460 -0.018 0.000 0.325 214 C CA 0.000 59.056 59.018 0.064 0.000 1.963 214 C CB 0.000 27.780 27.740 0.067 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568