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 1fai_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLEH EDIATYFcQQ GSTLPRTFGG DATA SEQUENCE GTKLEIKRAD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.014 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 2.597 123.174 120.570 0.012 0.000 2.379 2 I HA 0.056 4.224 4.170 -0.004 0.000 0.290 2 I C 0.393 176.525 176.117 0.025 0.000 1.063 2 I CA -0.401 60.910 61.300 0.018 0.000 1.351 2 I CB 0.643 38.650 38.000 0.012 0.000 1.410 2 I HN -0.025 nan 8.210 nan 0.000 0.505 3 Q N 7.604 127.423 119.800 0.032 0.000 2.337 3 Q HA 0.382 4.720 4.340 -0.004 0.000 0.255 3 Q C -0.458 175.569 176.000 0.046 0.000 0.997 3 Q CA -0.184 55.643 55.803 0.039 0.000 0.925 3 Q CB 1.367 30.128 28.738 0.038 0.000 1.212 3 Q HN 0.509 nan 8.270 nan 0.000 0.436 4 M N 2.141 121.772 119.600 0.050 0.000 2.108 4 M HA 0.258 4.736 4.480 -0.004 0.000 0.354 4 M C -0.134 176.209 176.300 0.071 0.000 1.229 4 M CA -0.188 55.143 55.300 0.053 0.000 1.081 4 M CB 0.796 33.413 32.600 0.029 0.000 1.606 4 M HN 0.228 nan 8.290 nan 0.000 0.467 5 T N 3.950 118.549 114.554 0.075 0.000 2.801 5 T HA 0.276 4.624 4.350 -0.004 0.000 0.306 5 T C 0.300 175.057 174.700 0.095 0.000 1.020 5 T CA -0.480 61.668 62.100 0.079 0.000 0.948 5 T CB 0.405 69.314 68.868 0.068 0.000 0.962 5 T HN 0.459 nan 8.240 nan 0.000 0.465 6 Q N 2.489 122.352 119.800 0.105 0.000 2.369 6 Q HA 0.119 4.456 4.340 -0.004 0.000 0.247 6 Q C 1.013 177.070 176.000 0.094 0.000 1.083 6 Q CA -0.182 55.695 55.803 0.123 0.000 0.905 6 Q CB 0.620 29.440 28.738 0.136 0.000 1.305 6 Q HN 0.629 nan 8.270 nan 0.000 0.465 7 T N 0.388 114.997 114.554 0.091 0.000 2.759 7 T HA -0.098 4.250 4.350 -0.004 0.000 0.269 7 T C 0.772 175.505 174.700 0.054 0.000 1.042 7 T CA 1.194 63.334 62.100 0.066 0.000 1.140 7 T CB 0.002 68.908 68.868 0.062 0.000 0.864 7 T HN 0.527 nan 8.240 nan 0.000 0.455 8 T N 1.582 116.173 114.554 0.062 0.000 2.723 8 T HA 0.372 4.720 4.350 -0.004 0.000 0.297 8 T C 1.221 175.946 174.700 0.041 0.000 0.925 8 T CA -0.410 61.718 62.100 0.047 0.000 1.030 8 T CB 1.572 70.468 68.868 0.047 0.000 0.905 8 T HN 0.082 nan 8.240 nan 0.000 0.502 9 S N 2.764 118.478 115.700 0.023 0.000 2.357 9 S HA 0.038 4.506 4.470 -0.004 0.000 0.221 9 S C 0.971 175.573 174.600 0.004 0.000 1.031 9 S CA 0.596 58.802 58.200 0.011 0.000 0.982 9 S CB 0.046 63.242 63.200 -0.006 0.000 0.853 9 S HN 0.679 nan 8.310 nan 0.000 0.458 10 S N -0.091 115.610 115.700 0.003 0.000 2.575 10 S HA 0.643 5.111 4.470 -0.004 0.000 0.278 10 S C -1.743 172.871 174.600 0.022 0.000 1.139 10 S CA -0.760 57.446 58.200 0.009 0.000 0.954 10 S CB 1.354 64.544 63.200 -0.016 0.000 1.054 10 S HN 0.352 nan 8.310 nan 0.000 0.483 11 L N 5.014 126.262 121.223 0.043 0.000 2.349 11 L HA 0.694 5.032 4.340 -0.004 0.000 0.278 11 L C -0.322 176.591 176.870 0.070 0.000 0.996 11 L CA -0.018 54.849 54.840 0.046 0.000 0.825 11 L CB 1.914 43.994 42.059 0.036 0.000 1.243 11 L HN 0.707 nan 8.230 nan 0.000 0.412 12 S N 3.728 119.475 115.700 0.078 0.000 2.508 12 S HA 0.969 5.437 4.470 -0.004 0.000 0.284 12 S C -0.282 174.379 174.600 0.102 0.000 1.192 12 S CA -0.281 57.991 58.200 0.120 0.000 1.070 12 S CB 1.654 64.947 63.200 0.154 0.000 1.004 12 S HN 1.012 nan 8.310 nan 0.000 0.493 13 A N 2.229 125.114 122.820 0.108 0.000 2.574 13 A HA 0.770 5.088 4.320 -0.004 0.000 0.297 13 A C -0.213 177.407 177.584 0.060 0.000 1.062 13 A CA -0.918 51.160 52.037 0.069 0.000 0.686 13 A CB 1.179 20.203 19.000 0.040 0.000 1.285 13 A HN 0.792 nan 8.150 nan 0.000 0.403 14 S N 1.275 116.995 115.700 0.032 0.000 2.617 14 S HA 0.532 5.000 4.470 -0.004 0.000 0.269 14 S C 0.691 175.293 174.600 0.003 0.000 1.292 14 S CA -0.662 57.544 58.200 0.010 0.000 1.010 14 S CB 0.395 63.593 63.200 -0.003 0.000 0.944 14 S HN 0.568 nan 8.310 nan 0.000 0.536 15 L N 1.084 122.301 121.223 -0.009 0.000 2.394 15 L HA 0.162 4.500 4.340 -0.004 0.000 0.229 15 L C 1.925 178.783 176.870 -0.020 0.000 1.225 15 L CA 0.526 55.360 54.840 -0.009 0.000 0.829 15 L CB -0.807 41.234 42.059 -0.031 0.000 1.195 15 L HN 1.043 nan 8.230 nan 0.000 0.548 16 G N -0.176 108.608 108.800 -0.026 0.000 2.249 16 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.273 16 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.273 16 G C 0.175 175.050 174.900 -0.042 0.000 0.995 16 G CA 0.722 45.801 45.100 -0.036 0.000 0.671 16 G HN 0.674 nan 8.290 nan 0.000 0.539 17 D N -0.940 119.437 120.400 -0.040 0.000 2.423 17 D HA 0.464 5.102 4.640 -0.004 0.000 0.255 17 D C 0.824 177.085 176.300 -0.066 0.000 1.174 17 D CA -0.543 53.431 54.000 -0.044 0.000 1.008 17 D CB 0.517 41.299 40.800 -0.030 0.000 1.101 17 D HN 0.296 nan 8.370 nan 0.000 0.516 18 R N 0.696 121.157 120.500 -0.065 0.000 2.229 18 R HA 0.420 4.758 4.340 -0.004 0.000 0.332 18 R C -1.034 175.217 176.300 -0.081 0.000 0.989 18 R CA -0.557 55.492 56.100 -0.084 0.000 0.842 18 R CB 0.283 30.538 30.300 -0.075 0.000 1.119 18 R HN 0.246 nan 8.270 nan 0.000 0.456 19 V N 1.307 121.156 119.914 -0.108 0.000 2.581 19 V HA 0.608 4.726 4.120 -0.004 0.000 0.303 19 V C -0.326 175.681 176.094 -0.146 0.000 1.041 19 V CA -0.830 61.404 62.300 -0.109 0.000 0.907 19 V CB 1.804 33.560 31.823 -0.113 0.000 0.994 19 V HN 0.799 nan 8.190 nan 0.000 0.442 20 T N 2.946 117.429 114.554 -0.119 0.000 2.934 20 T HA 0.674 5.021 4.350 -0.004 0.000 0.328 20 T C -0.349 174.285 174.700 -0.111 0.000 1.068 20 T CA -0.165 61.857 62.100 -0.130 0.000 1.018 20 T CB 0.458 69.278 68.868 -0.080 0.000 1.009 20 T HN 0.516 nan 8.240 nan 0.000 0.471 21 I N 2.927 123.385 120.570 -0.186 0.000 2.638 21 I HA 0.404 4.572 4.170 -0.004 0.000 0.286 21 I C 0.527 176.642 176.117 -0.004 0.000 1.088 21 I CA 0.095 61.328 61.300 -0.111 0.000 1.397 21 I CB 0.914 38.780 38.000 -0.224 0.000 1.414 21 I HN 0.722 nan 8.210 nan 0.000 0.566 22 S N 4.232 120.032 115.700 0.166 0.000 2.575 22 S HA 0.512 4.980 4.470 -0.004 0.000 0.278 22 S C -1.008 173.780 174.600 0.313 0.000 1.139 22 S CA -0.856 57.493 58.200 0.249 0.000 0.954 22 S CB 1.421 64.698 63.200 0.129 0.000 1.054 22 S HN 0.740 nan 8.310 nan 0.000 0.483 23 c N 3.621 122.450 118.600 0.382 0.000 2.379 23 c HA 0.734 5.302 4.570 -0.004 0.000 0.323 23 c C -0.545 173.681 174.090 0.226 0.000 1.262 23 c CA -0.481 56.005 56.329 0.263 0.000 1.581 23 c CB 0.301 42.904 42.510 0.156 0.000 2.221 23 c HN 1.030 nan 8.230 nan 0.000 0.497 24 R N 4.971 125.567 120.500 0.160 0.000 2.320 24 R HA 0.623 4.960 4.340 -0.004 0.000 0.319 24 R C -0.039 176.338 176.300 0.128 0.000 0.969 24 R CA -0.221 55.967 56.100 0.146 0.000 0.857 24 R CB 1.249 31.607 30.300 0.097 0.000 1.160 24 R HN 0.815 nan 8.270 nan 0.000 0.491 25 A N 1.631 124.547 122.820 0.160 0.000 2.366 25 A HA 0.194 4.512 4.320 -0.004 0.000 0.249 25 A C 1.250 178.886 177.584 0.087 0.000 1.084 25 A CA -0.223 51.880 52.037 0.110 0.000 0.794 25 A CB 0.509 19.583 19.000 0.123 0.000 1.034 25 A HN 0.858 nan 8.150 nan 0.000 0.491 26 S N 0.026 115.764 115.700 0.063 0.000 2.406 26 S HA -0.009 4.459 4.470 -0.004 0.000 0.224 26 S C 0.988 175.618 174.600 0.049 0.000 1.030 26 S CA 0.597 58.828 58.200 0.050 0.000 0.958 26 S CB -0.187 63.036 63.200 0.040 0.000 0.811 26 S HN 0.781 nan 8.310 nan 0.000 0.489 27 Q N 2.145 121.976 119.800 0.052 0.000 2.227 27 Q HA 0.218 4.556 4.340 -0.004 0.000 0.245 27 Q C -1.171 174.875 176.000 0.076 0.000 0.926 27 Q CA -0.347 55.488 55.803 0.053 0.000 0.895 27 Q CB 1.241 30.005 28.738 0.043 0.000 1.230 27 Q HN 0.332 nan 8.270 nan 0.000 0.450 28 D N 2.462 122.907 120.400 0.075 0.000 2.382 28 D HA 0.000 4.638 4.640 -0.004 0.000 0.259 28 D C 0.477 176.854 176.300 0.128 0.000 1.224 28 D CA -0.083 53.977 54.000 0.100 0.000 0.894 28 D CB 0.106 40.947 40.800 0.069 0.000 1.127 28 D HN 0.524 nan 8.370 nan 0.000 0.487 29 I N 0.025 120.707 120.570 0.186 0.000 3.850 29 I HA 0.229 4.397 4.170 -0.004 0.000 0.333 29 I C 0.541 176.808 176.117 0.250 0.000 1.511 29 I CA -0.619 60.790 61.300 0.183 0.000 1.199 29 I CB -0.363 37.706 38.000 0.115 0.000 1.217 29 I HN 0.163 nan 8.210 nan 0.000 0.423 30 S N 2.365 118.192 115.700 0.213 0.000 3.297 30 S HA -0.334 4.134 4.470 -0.004 0.000 0.393 30 S C 0.562 175.110 174.600 -0.087 0.000 0.972 30 S CA 1.480 59.753 58.200 0.122 0.000 1.182 30 S CB -1.936 61.357 63.200 0.155 0.000 0.888 30 S HN 0.976 nan 8.310 nan 0.000 0.465 31 N N -2.141 116.591 118.700 0.053 0.000 2.815 31 N HA -0.194 4.544 4.740 -0.004 0.000 0.248 31 N C -0.902 174.419 175.510 -0.314 0.000 1.110 31 N CA 0.827 53.845 53.050 -0.052 0.000 0.699 31 N CB -1.223 37.230 38.487 -0.056 0.000 1.040 31 N HN 0.556 nan 8.380 nan 0.000 0.555 32 Y N 0.454 120.726 120.300 -0.047 0.000 2.783 32 Y HA 0.479 5.027 4.550 -0.004 0.000 0.382 32 Y C 0.057 175.856 175.900 -0.169 0.000 1.076 32 Y CA -0.588 57.511 58.100 -0.003 0.000 1.530 32 Y CB 0.427 38.889 38.460 0.003 0.000 1.546 32 Y HN 0.250 nan 8.280 nan 0.000 0.537 33 L N 1.973 123.089 121.223 -0.179 0.000 2.356 33 L HA 0.629 4.967 4.340 -0.004 0.000 0.277 33 L C -1.420 175.268 176.870 -0.304 0.000 0.996 33 L CA -0.374 54.216 54.840 -0.417 0.000 0.822 33 L CB 0.931 42.469 42.059 -0.868 0.000 1.256 33 L HN 0.153 nan 8.230 nan 0.000 0.413 34 N N 3.542 122.003 118.700 -0.399 0.000 2.292 34 N HA 0.535 5.273 4.740 -0.004 0.000 0.303 34 N C -1.946 173.196 175.510 -0.612 0.000 1.140 34 N CA -0.358 52.456 53.050 -0.394 0.000 0.788 34 N CB 1.244 39.495 38.487 -0.393 0.000 1.361 34 N HN 0.473 nan 8.380 nan 0.000 0.489 35 W N 0.874 121.978 121.300 -0.327 0.000 2.471 35 W HA 0.451 5.112 4.660 0.001 0.000 0.318 35 W C -0.868 175.447 176.519 -0.341 0.000 1.034 35 W CA -0.497 56.735 57.345 -0.188 0.000 1.224 35 W CB 0.784 30.240 29.460 -0.008 0.000 1.335 35 W HN 0.357 nan 8.180 nan 0.000 0.452 36 Y N 1.450 121.963 120.300 0.355 0.000 2.409 36 Y HA 0.346 4.893 4.550 -0.005 0.000 0.339 36 Y C 0.193 176.239 175.900 0.243 0.000 1.033 36 Y CA -1.333 56.918 58.100 0.252 0.000 1.094 36 Y CB 1.743 40.346 38.460 0.239 0.000 1.210 36 Y HN 0.306 nan 8.280 nan 0.000 0.456 37 Q N 3.105 123.021 119.800 0.193 0.000 2.372 37 Q HA 0.232 4.569 4.340 -0.004 0.000 0.259 37 Q C -1.103 174.880 176.000 -0.029 0.000 0.993 37 Q CA -0.708 55.017 55.803 -0.132 0.000 0.854 37 Q CB 1.024 29.612 28.738 -0.250 0.000 1.231 37 Q HN 0.736 nan 8.270 nan 0.000 0.462 38 Q N 4.361 124.159 119.800 -0.004 0.000 2.377 38 Q HA 0.166 4.504 4.340 -0.004 0.000 0.249 38 Q C -0.640 175.337 176.000 -0.038 0.000 1.005 38 Q CA -0.542 55.289 55.803 0.048 0.000 0.912 38 Q CB 0.671 29.551 28.738 0.237 0.000 1.223 38 Q HN 0.400 nan 8.270 nan 0.000 0.459 39 K N 3.391 123.771 120.400 -0.034 0.000 2.187 39 K HA 0.249 4.567 4.320 -0.004 0.000 0.247 39 K C -2.332 174.262 176.600 -0.011 0.000 1.019 39 K CA -1.626 54.644 56.287 -0.029 0.000 0.893 39 K CB -0.267 32.222 32.500 -0.017 0.000 1.025 39 K HN 0.479 nan 8.250 nan 0.000 0.500 40 P HA -0.011 nan 4.420 nan 0.000 0.268 40 P C -0.985 176.313 177.300 -0.003 0.000 1.204 40 P CA 0.465 63.563 63.100 -0.002 0.000 0.768 40 P CB 0.292 31.988 31.700 -0.006 0.000 0.842 41 D N 3.175 123.576 120.400 0.002 0.000 4.044 41 D HA -0.143 4.494 4.640 -0.004 0.000 0.242 41 D C 1.260 177.558 176.300 -0.004 0.000 1.076 41 D CA 1.612 55.611 54.000 -0.001 0.000 1.171 41 D CB -1.187 39.611 40.800 -0.003 0.000 0.866 41 D HN 0.661 nan 8.370 nan 0.000 0.413 42 G N 2.561 111.359 108.800 -0.003 0.000 3.122 42 G HA2 -0.444 3.514 3.960 -0.004 0.000 0.231 42 G HA3 -0.444 3.514 3.960 -0.004 0.000 0.231 42 G C 0.845 175.736 174.900 -0.015 0.000 1.188 42 G CA 1.200 46.293 45.100 -0.011 0.000 0.977 42 G HN 1.169 nan 8.290 nan 0.000 0.589 43 T N 1.863 116.410 114.554 -0.011 0.000 2.542 43 T HA 0.299 4.646 4.350 -0.004 0.000 0.246 43 T C 0.409 175.107 174.700 -0.002 0.000 1.052 43 T CA 0.558 62.653 62.100 -0.009 0.000 1.251 43 T CB 0.767 69.633 68.868 -0.003 0.000 1.031 43 T HN 0.497 nan 8.240 nan 0.000 0.498 44 V N 4.227 124.134 119.914 -0.011 0.000 2.532 44 V HA 0.685 4.803 4.120 -0.004 0.000 0.295 44 V C 0.141 176.259 176.094 0.040 0.000 1.041 44 V CA -0.635 61.672 62.300 0.012 0.000 0.926 44 V CB 1.910 33.701 31.823 -0.053 0.000 0.992 44 V HN 0.758 nan 8.190 nan 0.000 0.457 45 K N 3.562 124.024 120.400 0.104 0.000 2.525 45 K HA 0.538 4.856 4.320 -0.004 0.000 0.254 45 K C -1.482 175.237 176.600 0.198 0.000 0.934 45 K CA -0.600 55.756 56.287 0.116 0.000 0.802 45 K CB 1.699 34.234 32.500 0.059 0.000 1.295 45 K HN 0.489 nan 8.250 nan 0.000 0.433 46 L N 6.137 127.461 121.223 0.168 0.000 2.361 46 L HA 0.291 4.629 4.340 -0.004 0.000 0.278 46 L C -0.206 176.656 176.870 -0.013 0.000 1.113 46 L CA 0.297 55.153 54.840 0.025 0.000 0.849 46 L CB 0.098 42.058 42.059 -0.164 0.000 1.155 46 L HN 0.885 nan 8.230 nan 0.000 0.452 47 L N 5.002 126.200 121.223 -0.041 0.000 2.121 47 L HA 0.199 4.537 4.340 -0.004 0.000 0.200 47 L C 0.188 177.099 176.870 0.068 0.000 1.132 47 L CA 0.066 54.886 54.840 -0.033 0.000 0.782 47 L CB -0.278 41.700 42.059 -0.136 0.000 0.940 47 L HN 0.437 nan 8.230 nan 0.000 0.458 48 I N -0.213 120.403 120.570 0.077 0.000 2.437 48 I HA 0.266 4.434 4.170 -0.004 0.000 0.298 48 I C -0.624 175.535 176.117 0.070 0.000 0.984 48 I CA -0.801 60.564 61.300 0.109 0.000 1.214 48 I CB 0.897 39.020 38.000 0.205 0.000 1.365 48 I HN 0.126 nan 8.210 nan 0.000 0.469 49 Y N 2.993 123.252 120.300 -0.067 0.000 2.512 49 Y HA 0.583 5.131 4.550 -0.004 0.000 0.348 49 Y C -0.951 174.914 175.900 -0.058 0.000 0.990 49 Y CA -1.775 56.206 58.100 -0.199 0.000 1.033 49 Y CB 0.777 39.010 38.460 -0.379 0.000 1.259 49 Y HN 0.444 nan 8.280 nan 0.000 0.461 50 Y N 2.306 122.593 120.300 -0.021 0.000 3.234 50 Y HA -0.265 4.283 4.550 -0.003 0.000 0.207 50 Y C 1.092 176.915 175.900 -0.128 0.000 1.316 50 Y CA 0.826 58.866 58.100 -0.099 0.000 1.309 50 Y CB -2.534 35.855 38.460 -0.119 0.000 1.408 50 Y HN 1.057 nan 8.280 nan 0.000 0.544 51 T N -3.727 110.876 114.554 0.081 0.000 12.493 51 T HA -0.325 4.023 4.350 -0.004 0.000 0.412 51 T C 1.033 175.831 174.700 0.163 0.000 1.492 51 T CA 2.715 64.896 62.100 0.136 0.000 2.445 51 T CB -1.526 67.445 68.868 0.173 0.000 2.784 51 T HN 1.187 nan 8.240 nan 0.000 0.755 52 S N -0.373 115.363 115.700 0.061 0.000 2.733 52 S HA 0.413 4.881 4.470 -0.004 0.000 0.270 52 S C 0.092 174.672 174.600 -0.034 0.000 1.062 52 S CA -0.448 57.771 58.200 0.032 0.000 1.256 52 S CB 0.620 63.837 63.200 0.029 0.000 1.187 52 S HN 0.509 nan 8.310 nan 0.000 0.666 53 R N 1.127 121.539 120.500 -0.146 0.000 2.389 53 R HA 0.575 4.913 4.340 -0.004 0.000 0.295 53 R C -1.068 175.117 176.300 -0.191 0.000 1.075 53 R CA -0.243 55.699 56.100 -0.264 0.000 1.005 53 R CB 0.426 30.330 30.300 -0.659 0.000 0.987 53 R HN 0.225 nan 8.270 nan 0.000 0.452 54 L N 2.218 123.427 121.223 -0.023 0.000 2.379 54 L HA 0.273 4.611 4.340 -0.004 0.000 0.269 54 L C 0.473 177.483 176.870 0.232 0.000 1.084 54 L CA -0.066 54.834 54.840 0.101 0.000 0.802 54 L CB 0.977 43.095 42.059 0.098 0.000 1.175 54 L HN 0.517 nan 8.230 nan 0.000 0.448 55 H N 0.391 119.554 119.070 0.154 0.000 2.482 55 H HA 0.241 4.794 4.556 -0.005 0.000 0.344 55 H C -0.192 175.192 175.328 0.094 0.000 1.151 55 H CA -0.660 55.484 56.048 0.160 0.000 1.300 55 H CB 1.376 31.210 29.762 0.120 0.000 1.494 55 H HN 0.706 nan 8.280 nan 0.000 0.542 56 S N 2.078 117.465 115.700 -0.521 0.000 2.611 56 S HA 0.148 4.616 4.470 -0.004 0.000 0.317 56 S C 1.215 175.723 174.600 -0.153 0.000 1.208 56 S CA 0.249 58.264 58.200 -0.308 0.000 1.217 56 S CB -0.179 62.807 63.200 -0.356 0.000 1.085 56 S HN 0.958 nan 8.310 nan 0.000 0.529 57 G N 1.707 110.483 108.800 -0.040 0.000 2.238 57 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.217 57 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.217 57 G C 0.035 174.971 174.900 0.060 0.000 0.996 57 G CA -0.304 44.805 45.100 0.016 0.000 0.632 57 G HN 1.033 nan 8.290 nan 0.000 0.503 58 V N 3.270 123.227 119.914 0.072 0.000 2.529 58 V HA 0.356 4.474 4.120 -0.004 0.000 0.292 58 V C -1.192 175.016 176.094 0.190 0.000 1.028 58 V CA -0.607 61.752 62.300 0.099 0.000 1.074 58 V CB 0.919 32.778 31.823 0.059 0.000 0.958 58 V HN 0.218 nan 8.190 nan 0.000 0.481 59 P HA 0.122 nan 4.420 nan 0.000 0.271 59 P C 0.885 178.322 177.300 0.229 0.000 1.218 59 P CA -0.207 63.041 63.100 0.247 0.000 0.780 59 P CB 0.583 32.429 31.700 0.243 0.000 0.901 60 S N 2.411 118.175 115.700 0.107 0.000 2.462 60 S HA -0.226 4.241 4.470 -0.004 0.000 0.243 60 S C 1.468 176.071 174.600 0.005 0.000 1.003 60 S CA 0.841 59.078 58.200 0.062 0.000 0.970 60 S CB -0.731 62.485 63.200 0.026 0.000 0.762 60 S HN 0.375 nan 8.310 nan 0.000 0.510 61 R N -0.072 120.385 120.500 -0.071 0.000 2.152 61 R HA 0.070 4.407 4.340 -0.004 0.000 0.232 61 R C -0.189 175.872 176.300 -0.397 0.000 1.117 61 R CA 0.726 56.668 56.100 -0.264 0.000 0.981 61 R CB -0.373 29.672 30.300 -0.426 0.000 0.870 61 R HN 0.460 nan 8.270 nan 0.000 0.451 62 F N 0.708 120.635 119.950 -0.037 0.000 2.384 62 F HA 0.228 4.753 4.527 -0.004 0.000 0.338 62 F C 0.656 176.414 175.800 -0.070 0.000 1.103 62 F CA -0.371 57.587 58.000 -0.070 0.000 1.157 62 F CB 1.470 40.450 39.000 -0.034 0.000 1.167 62 F HN -0.095 nan 8.300 nan 0.000 0.529 63 S N 0.490 116.227 115.700 0.063 0.000 2.552 63 S HA 0.846 5.314 4.470 -0.004 0.000 0.272 63 S C -0.844 173.726 174.600 -0.049 0.000 1.150 63 S CA -0.794 57.414 58.200 0.012 0.000 0.849 63 S CB 1.391 64.582 63.200 -0.015 0.000 1.113 63 S HN 0.998 nan 8.310 nan 0.000 0.458 64 G N 0.149 108.943 108.800 -0.010 0.000 2.714 64 G HA2 0.861 4.818 3.960 -0.004 0.000 0.292 64 G HA3 0.861 4.818 3.960 -0.004 0.000 0.292 64 G C -0.889 174.044 174.900 0.056 0.000 1.308 64 G CA -0.543 44.562 45.100 0.009 0.000 0.964 64 G HN 1.921 nan 8.290 nan 0.000 0.484 65 S N -1.632 114.135 115.700 0.111 0.000 2.556 65 S HA 0.846 5.313 4.470 -0.004 0.000 0.280 65 S C -0.394 174.296 174.600 0.150 0.000 1.141 65 S CA -0.041 58.221 58.200 0.104 0.000 0.883 65 S CB 1.436 64.656 63.200 0.034 0.000 1.103 65 S HN 2.330 nan 8.310 nan 0.000 0.453 66 G N 0.494 109.360 108.800 0.110 0.000 2.342 66 G HA2 0.809 4.767 3.960 -0.004 0.000 0.297 66 G HA3 0.809 4.767 3.960 -0.004 0.000 0.297 66 G C -1.104 173.643 174.900 -0.255 0.000 1.313 66 G CA -0.013 45.014 45.100 -0.122 0.000 0.830 66 G HN 2.192 nan 8.290 nan 0.000 0.506 67 S N -1.862 113.435 115.700 -0.672 0.000 2.580 67 S HA 0.728 5.196 4.470 -0.004 0.000 0.281 67 S C 0.860 175.192 174.600 -0.446 0.000 1.129 67 S CA 0.565 58.538 58.200 -0.379 0.000 0.862 67 S CB 1.169 64.274 63.200 -0.158 0.000 1.090 67 S HN 2.850 nan 8.310 nan 0.000 0.451 68 G N 2.523 111.251 108.800 -0.121 0.000 2.686 68 G HA2 -0.424 3.534 3.960 -0.004 0.000 0.329 68 G HA3 -0.424 3.534 3.960 -0.004 0.000 0.329 68 G C 1.135 176.051 174.900 0.026 0.000 1.187 68 G CA 2.077 47.169 45.100 -0.012 0.000 0.965 68 G HN 2.336 nan 8.290 nan 0.000 0.549 69 T N -1.925 112.605 114.554 -0.040 0.000 3.014 69 T HA 0.391 4.739 4.350 -0.004 0.000 0.250 69 T C 0.495 175.187 174.700 -0.013 0.000 1.060 69 T CA 1.265 63.401 62.100 0.059 0.000 1.040 69 T CB 0.318 69.219 68.868 0.056 0.000 0.971 69 T HN 0.443 nan 8.240 nan 0.000 0.497 70 D N 0.887 121.140 120.400 -0.245 0.000 2.233 70 D HA 0.558 5.195 4.640 -0.004 0.000 0.240 70 D C -1.348 174.692 176.300 -0.434 0.000 1.074 70 D CA -0.307 53.581 54.000 -0.187 0.000 0.838 70 D CB 0.893 41.632 40.800 -0.102 0.000 1.124 70 D HN 0.324 nan 8.370 nan 0.000 0.475 71 Y N 0.267 120.635 120.300 0.113 0.000 2.576 71 Y HA 0.671 5.218 4.550 -0.005 0.000 0.346 71 Y C -0.077 175.977 175.900 0.258 0.000 1.018 71 Y CA -0.908 57.297 58.100 0.175 0.000 1.050 71 Y CB 2.352 40.927 38.460 0.191 0.000 1.280 71 Y HN 0.181 nan 8.280 nan 0.000 0.474 72 S N 1.728 117.657 115.700 0.382 0.000 2.536 72 S HA 0.556 5.024 4.470 -0.004 0.000 0.271 72 S C -2.020 172.545 174.600 -0.058 0.000 1.134 72 S CA -0.580 57.734 58.200 0.190 0.000 0.897 72 S CB 1.753 64.983 63.200 0.051 0.000 1.094 72 S HN 0.514 nan 8.310 nan 0.000 0.473 73 L N 2.868 123.800 121.223 -0.485 0.000 2.307 73 L HA 0.714 5.052 4.340 -0.004 0.000 0.284 73 L C -0.480 176.131 176.870 -0.432 0.000 1.023 73 L CA 0.354 54.729 54.840 -0.775 0.000 0.810 73 L CB 1.580 42.680 42.059 -1.600 0.000 1.231 73 L HN 0.595 nan 8.230 nan 0.000 0.423 74 T N 6.664 121.042 114.554 -0.293 0.000 2.770 74 T HA 0.563 4.911 4.350 -0.004 0.000 0.283 74 T C -0.146 174.414 174.700 -0.233 0.000 0.988 74 T CA -0.058 61.912 62.100 -0.217 0.000 0.957 74 T CB 0.427 69.208 68.868 -0.145 0.000 0.930 74 T HN 0.439 nan 8.240 nan 0.000 0.443 75 I N 3.273 123.677 120.570 -0.275 0.000 2.347 75 I HA 0.250 4.418 4.170 -0.004 0.000 0.283 75 I C 0.358 176.308 176.117 -0.277 0.000 1.058 75 I CA -0.673 60.396 61.300 -0.385 0.000 1.202 75 I CB 0.804 38.570 38.000 -0.391 0.000 1.386 75 I HN 0.490 nan 8.210 nan 0.000 0.475 76 S N 5.356 120.901 115.700 -0.258 0.000 2.488 76 S HA 0.118 4.586 4.470 -0.004 0.000 0.278 76 S C 0.447 174.941 174.600 -0.176 0.000 1.259 76 S CA -0.303 57.792 58.200 -0.175 0.000 1.061 76 S CB 0.263 63.379 63.200 -0.140 0.000 0.910 76 S HN 0.764 nan 8.310 nan 0.000 0.491 77 N N 1.782 120.405 118.700 -0.128 0.000 2.573 77 N HA -0.161 4.577 4.740 -0.004 0.000 0.275 77 N C -0.593 174.845 175.510 -0.120 0.000 1.208 77 N CA 0.036 53.023 53.050 -0.105 0.000 0.688 77 N CB -0.891 37.541 38.487 -0.091 0.000 0.882 77 N HN 0.727 nan 8.380 nan 0.000 0.548 78 L N 1.505 122.669 121.223 -0.098 0.000 2.534 78 L HA 0.108 4.446 4.340 -0.004 0.000 0.271 78 L C 0.737 177.590 176.870 -0.028 0.000 1.178 78 L CA 0.742 55.536 54.840 -0.076 0.000 0.907 78 L CB 0.128 42.162 42.059 -0.041 0.000 1.164 78 L HN 0.479 nan 8.230 nan 0.000 0.482 79 E N 2.286 122.481 120.200 -0.009 0.000 2.254 79 E HA 0.169 4.516 4.350 -0.004 0.000 0.258 79 E C 0.500 177.184 176.600 0.140 0.000 1.033 79 E CA -0.413 56.018 56.400 0.052 0.000 0.893 79 E CB 0.782 30.511 29.700 0.047 0.000 1.204 79 E HN 0.496 nan 8.360 nan 0.000 0.425 80 H N 0.524 119.610 119.070 0.026 0.000 2.457 80 H HA -0.003 4.540 4.556 -0.021 0.000 0.294 80 H C 0.985 176.350 175.328 0.062 0.000 1.064 80 H CA 1.451 57.520 56.048 0.036 0.000 1.330 80 H CB 0.391 30.167 29.762 0.023 0.000 1.395 80 H HN 0.524 nan 8.280 nan 0.000 0.541 81 E N -0.259 119.997 120.200 0.094 0.000 2.494 81 E HA -0.057 4.291 4.350 -0.004 0.000 0.193 81 E C 0.270 176.948 176.600 0.129 0.000 1.074 81 E CA 0.160 56.595 56.400 0.059 0.000 0.867 81 E CB 0.230 29.984 29.700 0.090 0.000 0.924 81 E HN 0.449 nan 8.360 nan 0.000 0.502 82 D N -0.182 120.319 120.400 0.170 0.000 2.369 82 D HA 0.083 4.721 4.640 -0.004 0.000 0.211 82 D C 0.122 176.583 176.300 0.267 0.000 1.077 82 D CA -0.018 54.160 54.000 0.297 0.000 0.842 82 D CB 0.336 41.307 40.800 0.285 0.000 0.947 82 D HN 0.222 nan 8.370 nan 0.000 0.509 83 I N 1.617 122.263 120.570 0.127 0.000 2.578 83 I HA 0.259 4.427 4.170 -0.004 0.000 0.286 83 I C 0.661 176.821 176.117 0.072 0.000 1.126 83 I CA 0.205 61.564 61.300 0.097 0.000 1.380 83 I CB 0.164 38.169 38.000 0.008 0.000 1.408 83 I HN -0.092 nan 8.210 nan 0.000 0.532 84 A N 4.344 127.226 122.820 0.103 0.000 2.428 84 A HA 0.712 5.030 4.320 -0.004 0.000 0.304 84 A C -0.782 176.771 177.584 -0.051 0.000 1.085 84 A CA -0.674 51.346 52.037 -0.027 0.000 0.605 84 A CB 0.993 19.872 19.000 -0.200 0.000 1.393 84 A HN 0.382 nan 8.150 nan 0.000 0.541 85 T N 1.077 115.510 114.554 -0.202 0.000 2.779 85 T HA 0.610 4.958 4.350 -0.004 0.000 0.280 85 T C -1.587 172.840 174.700 -0.454 0.000 0.987 85 T CA 0.248 62.199 62.100 -0.249 0.000 0.966 85 T CB 0.271 68.979 68.868 -0.267 0.000 0.933 85 T HN 0.345 nan 8.240 nan 0.000 0.442 86 Y N 2.628 122.830 120.300 -0.163 0.000 2.335 86 Y HA 0.561 5.103 4.550 -0.013 0.000 0.339 86 Y C -0.268 175.598 175.900 -0.056 0.000 0.987 86 Y CA -1.140 56.978 58.100 0.031 0.000 1.140 86 Y CB 0.597 39.164 38.460 0.179 0.000 1.173 86 Y HN 0.536 nan 8.280 nan 0.000 0.486 87 F N 2.552 122.752 119.950 0.418 0.000 2.480 87 F HA 0.647 5.175 4.527 0.002 0.000 0.329 87 F C 0.066 176.001 175.800 0.225 0.000 1.091 87 F CA -1.136 57.067 58.000 0.338 0.000 0.972 87 F CB 1.237 40.448 39.000 0.352 0.000 1.150 87 F HN 0.503 nan 8.300 nan 0.000 0.467 88 c N 1.420 120.099 118.600 0.131 0.000 2.707 88 c HA 0.973 5.541 4.570 -0.004 0.000 0.313 88 c C -0.999 172.960 174.090 -0.218 0.000 1.209 88 c CA -0.757 55.313 56.329 -0.432 0.000 1.635 88 c CB 0.970 42.796 42.510 -1.141 0.000 2.206 88 c HN 0.936 nan 8.230 nan 0.000 0.485 89 Q N 0.920 120.489 119.800 -0.385 0.000 2.418 89 Q HA 0.653 4.991 4.340 -0.004 0.000 0.282 89 Q C -1.067 174.723 176.000 -0.351 0.000 1.044 89 Q CA -0.509 55.041 55.803 -0.422 0.000 0.813 89 Q CB 1.211 29.417 28.738 -0.887 0.000 1.428 89 Q HN 0.836 nan 8.270 nan 0.000 0.402 90 Q N 0.079 119.723 119.800 -0.260 0.000 2.306 90 Q HA 0.667 5.005 4.340 -0.004 0.000 0.241 90 Q C 0.022 175.943 176.000 -0.132 0.000 0.948 90 Q CA 0.043 55.744 55.803 -0.170 0.000 0.886 90 Q CB 1.182 29.857 28.738 -0.104 0.000 1.227 90 Q HN 0.911 nan 8.270 nan 0.000 0.457 91 G N 0.145 108.914 108.800 -0.051 0.000 4.165 91 G HA2 0.118 4.075 3.960 -0.004 0.000 0.287 91 G HA3 0.118 4.075 3.960 -0.004 0.000 0.287 91 G C 0.528 175.296 174.900 -0.219 0.000 1.019 91 G CA 0.189 45.236 45.100 -0.087 0.000 0.806 91 G HN 0.665 nan 8.290 nan 0.000 0.447 92 S N 0.323 115.945 115.700 -0.129 0.000 2.336 92 S HA 0.053 4.521 4.470 -0.004 0.000 0.216 92 S C 1.431 175.938 174.600 -0.155 0.000 1.032 92 S CA 1.241 59.332 58.200 -0.183 0.000 0.973 92 S CB -0.450 62.763 63.200 0.022 0.000 0.888 92 S HN 0.553 nan 8.310 nan 0.000 0.455 93 T N -0.243 114.261 114.554 -0.084 0.000 2.948 93 T HA 0.715 5.063 4.350 -0.004 0.000 0.285 93 T C -0.566 174.095 174.700 -0.065 0.000 1.019 93 T CA -0.942 61.119 62.100 -0.066 0.000 1.013 93 T CB 1.086 69.934 68.868 -0.033 0.000 1.117 93 T HN 0.107 nan 8.240 nan 0.000 0.533 94 L N 2.268 123.460 121.223 -0.051 0.000 2.360 94 L HA 0.603 4.941 4.340 -0.004 0.000 0.271 94 L C -1.858 174.997 176.870 -0.024 0.000 1.057 94 L CA -2.112 52.704 54.840 -0.040 0.000 0.803 94 L CB 0.628 42.665 42.059 -0.037 0.000 1.207 94 L HN 0.664 nan 8.230 nan 0.000 0.445 95 P HA 0.164 nan 4.420 nan 0.000 0.272 95 P C -1.218 176.072 177.300 -0.018 0.000 1.223 95 P CA -0.485 62.607 63.100 -0.013 0.000 0.784 95 P CB 0.414 32.114 31.700 -0.001 0.000 0.923 96 R N 1.315 121.800 120.500 -0.025 0.000 2.343 96 R HA 0.213 4.551 4.340 -0.004 0.000 0.326 96 R C 0.725 177.017 176.300 -0.014 0.000 1.055 96 R CA -0.083 55.980 56.100 -0.062 0.000 0.961 96 R CB -0.638 29.601 30.300 -0.102 0.000 0.978 96 R HN 0.536 nan 8.270 nan 0.000 0.443 97 T N 0.310 114.850 114.554 -0.023 0.000 2.833 97 T HA 0.579 4.927 4.350 -0.004 0.000 0.292 97 T C 0.029 174.768 174.700 0.065 0.000 1.031 97 T CA -0.319 61.821 62.100 0.066 0.000 0.937 97 T CB 0.517 69.410 68.868 0.043 0.000 1.256 97 T HN 0.372 nan 8.240 nan 0.000 0.551 98 F N -1.641 118.297 119.950 -0.020 0.000 2.741 98 F HA 0.613 5.136 4.527 -0.005 0.000 0.313 98 F C 0.637 176.463 175.800 0.043 0.000 1.153 98 F CA -1.033 56.966 58.000 -0.001 0.000 0.931 98 F CB 1.345 40.327 39.000 -0.029 0.000 1.335 98 F HN 0.952 nan 8.300 nan 0.000 0.460 99 G N -0.344 108.645 108.800 0.315 0.000 2.528 99 G HA2 0.444 4.402 3.960 -0.004 0.000 0.289 99 G HA3 0.444 4.402 3.960 -0.004 0.000 0.289 99 G C 0.758 175.856 174.900 0.331 0.000 1.192 99 G CA -0.193 45.054 45.100 0.246 0.000 0.921 99 G HN 0.985 nan 8.290 nan 0.000 0.512 100 G N -1.422 107.517 108.800 0.231 0.000 2.744 100 G HA2 0.475 4.433 3.960 -0.004 0.000 0.211 100 G HA3 0.475 4.433 3.960 -0.004 0.000 0.211 100 G C 0.993 176.032 174.900 0.232 0.000 1.143 100 G CA 0.953 46.190 45.100 0.228 0.000 0.788 100 G HN 1.938 nan 8.290 nan 0.000 0.534 101 G N -1.654 107.208 108.800 0.103 0.000 2.699 101 G HA2 0.185 4.143 3.960 -0.004 0.000 0.686 101 G HA3 0.185 4.143 3.960 -0.004 0.000 0.686 101 G C -0.566 174.261 174.900 -0.121 0.000 1.301 101 G CA -0.368 44.524 45.100 -0.346 0.000 0.816 101 G HN 0.782 nan 8.290 nan 0.000 0.595 102 T N 1.326 115.802 114.554 -0.130 0.000 3.050 102 T HA 0.465 4.813 4.350 -0.004 0.000 0.310 102 T C -0.131 174.588 174.700 0.032 0.000 0.978 102 T CA -0.696 61.408 62.100 0.008 0.000 1.013 102 T CB 1.620 70.544 68.868 0.094 0.000 1.000 102 T HN 0.720 nan 8.240 nan 0.000 0.447 103 K N 3.791 124.204 120.400 0.021 0.000 2.276 103 K HA 0.334 4.652 4.320 -0.004 0.000 0.285 103 K C -0.623 176.036 176.600 0.099 0.000 1.062 103 K CA -0.777 55.543 56.287 0.055 0.000 0.918 103 K CB 0.502 33.021 32.500 0.032 0.000 1.055 103 K HN 0.310 nan 8.250 nan 0.000 0.477 104 L N 5.194 126.506 121.223 0.148 0.000 2.418 104 L HA 0.064 4.402 4.340 -0.004 0.000 0.274 104 L C 0.780 177.731 176.870 0.134 0.000 1.135 104 L CA 0.536 55.458 54.840 0.136 0.000 0.870 104 L CB 0.515 42.673 42.059 0.165 0.000 1.154 104 L HN 0.657 nan 8.230 nan 0.000 0.462 105 E N 4.188 124.476 120.200 0.147 0.000 2.254 105 E HA 0.417 4.765 4.350 -0.004 0.000 0.261 105 E C -0.767 175.943 176.600 0.183 0.000 1.051 105 E CA -0.950 55.563 56.400 0.188 0.000 0.902 105 E CB 1.364 31.227 29.700 0.272 0.000 1.168 105 E HN 0.211 nan 8.360 nan 0.000 0.423 106 I N 1.822 122.502 120.570 0.183 0.000 2.365 106 I HA 0.183 4.351 4.170 -0.004 0.000 0.291 106 I C 0.279 176.488 176.117 0.153 0.000 1.004 106 I CA -0.580 60.804 61.300 0.140 0.000 1.311 106 I CB 0.916 38.975 38.000 0.099 0.000 1.401 106 I HN 0.623 nan 8.210 nan 0.000 0.491 107 K N 6.729 127.195 120.400 0.110 0.000 2.276 107 K HA 0.399 4.717 4.320 -0.004 0.000 0.283 107 K C -0.269 176.212 176.600 -0.198 0.000 1.044 107 K CA -0.300 56.030 56.287 0.072 0.000 0.944 107 K CB 0.719 33.292 32.500 0.121 0.000 1.012 107 K HN 0.679 nan 8.250 nan 0.000 0.472 108 R N 2.542 122.684 120.500 -0.597 0.000 2.869 108 R HA 0.685 5.023 4.340 -0.004 0.000 0.263 108 R C -1.285 174.771 176.300 -0.408 0.000 1.066 108 R CA -0.852 54.972 56.100 -0.460 0.000 0.960 108 R CB 0.329 30.347 30.300 -0.470 0.000 1.221 108 R HN 0.450 nan 8.270 nan 0.000 0.474 109 A N 1.094 123.792 122.820 -0.203 0.000 2.498 109 A HA 0.184 4.502 4.320 -0.004 0.000 0.239 109 A C -0.600 176.976 177.584 -0.014 0.000 1.068 109 A CA -0.066 51.924 52.037 -0.079 0.000 0.766 109 A CB -0.421 18.555 19.000 -0.039 0.000 1.003 109 A HN 0.683 nan 8.150 nan 0.000 0.497 110 D N 0.491 120.956 120.400 0.108 0.000 2.548 110 D HA 0.349 4.987 4.640 -0.004 0.000 0.231 110 D C 0.255 176.678 176.300 0.206 0.000 1.142 110 D CA 1.855 55.991 54.000 0.227 0.000 0.866 110 D CB 0.466 41.379 40.800 0.188 0.000 1.190 110 D HN 0.798 nan 8.370 nan 0.000 0.469 111 A N 0.794 123.809 122.820 0.324 0.000 2.422 111 A HA 0.715 5.033 4.320 -0.004 0.000 0.302 111 A C -0.732 177.056 177.584 0.340 0.000 1.041 111 A CA -0.628 51.571 52.037 0.269 0.000 0.708 111 A CB 1.684 20.828 19.000 0.239 0.000 1.257 111 A HN 0.547 nan 8.150 nan 0.000 0.414 112 A N 2.731 125.687 122.820 0.227 0.000 2.306 112 A HA 0.794 5.112 4.320 -0.004 0.000 0.314 112 A C -2.721 174.927 177.584 0.108 0.000 1.164 112 A CA -1.742 50.402 52.037 0.178 0.000 0.822 112 A CB -0.013 19.064 19.000 0.129 0.000 1.130 112 A HN 0.515 nan 8.150 nan 0.000 0.496 113 P HA 0.165 nan 4.420 nan 0.000 0.266 113 P C -0.390 176.927 177.300 0.029 0.000 1.215 113 P CA 0.375 63.488 63.100 0.022 0.000 0.763 113 P CB 0.411 31.958 31.700 -0.255 0.000 0.806 114 T N 3.344 117.943 114.554 0.076 0.000 3.176 114 T HA 0.179 4.526 4.350 -0.004 0.000 0.301 114 T C 0.443 175.167 174.700 0.040 0.000 1.115 114 T CA -0.276 61.854 62.100 0.049 0.000 1.027 114 T CB -0.164 68.741 68.868 0.061 0.000 1.063 114 T HN 0.156 nan 8.240 nan 0.000 0.669 115 V N 3.737 123.645 119.914 -0.009 0.000 2.834 115 V HA 0.606 4.724 4.120 -0.004 0.000 0.301 115 V C -0.238 175.807 176.094 -0.082 0.000 1.066 115 V CA -0.148 62.125 62.300 -0.044 0.000 1.052 115 V CB 1.320 33.085 31.823 -0.097 0.000 1.021 115 V HN 0.924 nan 8.190 nan 0.000 0.480 116 S N 6.846 122.459 115.700 -0.145 0.000 2.668 116 S HA 0.509 4.976 4.470 -0.004 0.000 0.277 116 S C -0.694 173.591 174.600 -0.525 0.000 1.170 116 S CA -0.421 57.573 58.200 -0.344 0.000 0.994 116 S CB 1.238 64.167 63.200 -0.451 0.000 1.051 116 S HN 0.772 nan 8.310 nan 0.000 0.484 117 I N 2.840 123.145 120.570 -0.442 0.000 2.499 117 I HA 0.586 4.754 4.170 -0.004 0.000 0.296 117 I C -1.507 174.293 176.117 -0.529 0.000 0.992 117 I CA -0.866 60.254 61.300 -0.300 0.000 1.297 117 I CB 0.703 38.732 38.000 0.049 0.000 1.410 117 I HN 0.563 nan 8.210 nan 0.000 0.507 118 F N 7.238 127.157 119.950 -0.051 0.000 2.507 118 F HA 0.463 4.987 4.527 -0.004 0.000 0.328 118 F C -2.128 173.524 175.800 -0.247 0.000 1.136 118 F CA -2.666 55.217 58.000 -0.195 0.000 0.930 118 F CB 1.410 40.239 39.000 -0.285 0.000 1.166 118 F HN 0.240 nan 8.300 nan 0.000 0.436 119 P HA 0.158 nan 4.420 nan 0.000 0.271 119 P C -2.685 174.437 177.300 -0.298 0.000 1.218 119 P CA -1.412 61.313 63.100 -0.624 0.000 0.780 119 P CB 0.331 31.503 31.700 -0.880 0.000 0.901 120 P HA -0.050 nan 4.420 nan 0.000 0.255 120 P C 0.341 177.492 177.300 -0.249 0.000 1.161 120 P CA 0.845 63.695 63.100 -0.417 0.000 0.768 120 P CB -0.105 31.034 31.700 -0.936 0.000 0.746 121 S N 1.557 117.140 115.700 -0.194 0.000 2.586 121 S HA 0.188 4.656 4.470 -0.004 0.000 0.274 121 S C 1.605 176.152 174.600 -0.089 0.000 1.281 121 S CA 0.047 58.172 58.200 -0.125 0.000 1.035 121 S CB 1.076 64.204 63.200 -0.122 0.000 0.962 121 S HN 0.445 nan 8.310 nan 0.000 0.512 122 S N 1.719 117.390 115.700 -0.048 0.000 2.381 122 S HA -0.294 4.173 4.470 -0.004 0.000 0.230 122 S C 1.716 176.298 174.600 -0.029 0.000 1.052 122 S CA 1.542 59.729 58.200 -0.022 0.000 1.068 122 S CB -1.052 62.142 63.200 -0.011 0.000 0.918 122 S HN 0.912 nan 8.310 nan 0.000 0.448 123 E N 1.456 121.632 120.200 -0.040 0.000 2.118 123 E HA -0.276 4.072 4.350 -0.004 0.000 0.195 123 E C 2.209 178.783 176.600 -0.044 0.000 0.992 123 E CA 1.469 57.847 56.400 -0.038 0.000 0.804 123 E CB -0.632 29.043 29.700 -0.042 0.000 0.741 123 E HN 0.819 nan 8.360 nan 0.000 0.458 124 Q N 0.547 120.309 119.800 -0.063 0.000 2.187 124 Q HA -0.002 4.335 4.340 -0.004 0.000 0.199 124 Q C 2.462 178.426 176.000 -0.061 0.000 0.957 124 Q CA 0.402 56.163 55.803 -0.069 0.000 0.857 124 Q CB 0.066 28.744 28.738 -0.101 0.000 0.929 124 Q HN 0.300 nan 8.270 nan 0.000 0.453 125 L N -0.220 120.969 121.223 -0.057 0.000 2.093 125 L HA -0.154 4.184 4.340 -0.004 0.000 0.208 125 L C 2.332 179.200 176.870 -0.004 0.000 1.085 125 L CA 1.300 56.127 54.840 -0.022 0.000 0.755 125 L CB -0.334 41.728 42.059 0.006 0.000 0.904 125 L HN 0.207 nan 8.230 nan 0.000 0.435 126 T N -1.371 113.177 114.554 -0.009 0.000 2.867 126 T HA -0.118 4.230 4.350 -0.004 0.000 0.268 126 T C 1.976 176.670 174.700 -0.009 0.000 1.057 126 T CA 1.446 63.543 62.100 -0.005 0.000 1.136 126 T CB -0.013 68.850 68.868 -0.008 0.000 0.874 126 T HN 0.243 nan 8.240 nan 0.000 0.466 127 S N -0.153 115.536 115.700 -0.018 0.000 2.561 127 S HA 0.288 4.756 4.470 -0.004 0.000 0.225 127 S C 1.751 176.341 174.600 -0.016 0.000 0.977 127 S CA 0.635 58.824 58.200 -0.019 0.000 0.926 127 S CB 0.032 63.216 63.200 -0.026 0.000 0.769 127 S HN 0.738 nan 8.310 nan 0.000 0.533 128 G N 0.495 109.287 108.800 -0.014 0.000 2.163 128 G HA2 -0.096 3.862 3.960 -0.004 0.000 0.213 128 G HA3 -0.096 3.862 3.960 -0.004 0.000 0.213 128 G C 0.203 175.097 174.900 -0.011 0.000 0.991 128 G CA -0.247 44.850 45.100 -0.006 0.000 0.653 128 G HN 0.818 nan 8.290 nan 0.000 0.518 129 G N -1.005 107.775 108.800 -0.034 0.000 3.107 129 G HA2 0.991 4.949 3.960 -0.004 0.000 0.232 129 G HA3 0.991 4.949 3.960 -0.004 0.000 0.232 129 G C -0.441 174.395 174.900 -0.105 0.000 1.339 129 G CA 0.066 45.134 45.100 -0.054 0.000 1.033 129 G HN 1.781 nan 8.290 nan 0.000 0.567 130 A N -0.760 121.967 122.820 -0.154 0.000 2.500 130 A HA 0.634 4.952 4.320 -0.004 0.000 0.288 130 A C -0.794 176.627 177.584 -0.272 0.000 1.045 130 A CA -0.326 51.528 52.037 -0.306 0.000 0.830 130 A CB 1.058 19.829 19.000 -0.381 0.000 1.337 130 A HN 0.884 nan 8.150 nan 0.000 0.400 131 S N 1.550 117.084 115.700 -0.277 0.000 2.667 131 S HA 0.443 4.911 4.470 -0.004 0.000 0.304 131 S C -0.199 174.274 174.600 -0.211 0.000 1.135 131 S CA -0.429 57.644 58.200 -0.211 0.000 1.125 131 S CB 1.086 64.207 63.200 -0.133 0.000 0.996 131 S HN 0.753 nan 8.310 nan 0.000 0.474 132 V N 4.640 124.412 119.914 -0.236 0.000 2.427 132 V HA 0.365 4.483 4.120 -0.004 0.000 0.268 132 V C 0.455 176.592 176.094 0.070 0.000 1.046 132 V CA -0.477 61.772 62.300 -0.085 0.000 0.970 132 V CB 0.470 32.210 31.823 -0.138 0.000 1.001 132 V HN 0.657 nan 8.190 nan 0.000 0.476 133 V N 2.738 122.760 119.914 0.180 0.000 2.815 133 V HA 0.754 4.872 4.120 -0.004 0.000 0.314 133 V C -0.475 175.748 176.094 0.214 0.000 1.064 133 V CA -0.752 61.691 62.300 0.237 0.000 0.952 133 V CB 1.783 33.665 31.823 0.098 0.000 1.020 133 V HN 0.860 nan 8.190 nan 0.000 0.439 134 c N 5.105 123.837 118.600 0.220 0.000 2.364 134 c HA 0.747 5.315 4.570 -0.004 0.000 0.324 134 c C -0.831 173.350 174.090 0.153 0.000 1.234 134 c CA -0.510 55.828 56.329 0.015 0.000 1.417 134 c CB 0.287 42.720 42.510 -0.128 0.000 2.101 134 c HN 0.758 nan 8.230 nan 0.000 0.466 135 F N 6.953 126.913 119.950 0.017 0.000 2.335 135 F HA 0.374 4.901 4.527 -0.001 0.000 0.365 135 F C 0.263 176.049 175.800 -0.024 0.000 1.122 135 F CA -1.110 56.907 58.000 0.028 0.000 1.151 135 F CB 0.435 39.489 39.000 0.090 0.000 1.282 135 F HN 0.248 nan 8.300 nan 0.000 0.513 136 L N 4.462 125.775 121.223 0.149 0.000 2.363 136 L HA 0.182 4.520 4.340 -0.004 0.000 0.286 136 L C 0.387 177.408 176.870 0.252 0.000 1.106 136 L CA 0.231 55.118 54.840 0.078 0.000 0.859 136 L CB -0.731 41.283 42.059 -0.075 0.000 1.223 136 L HN 0.533 nan 8.230 nan 0.000 0.446 137 N N 3.759 122.591 118.700 0.220 0.000 2.417 137 N HA 0.240 4.978 4.740 -0.004 0.000 0.300 137 N C -0.330 175.287 175.510 0.178 0.000 1.102 137 N CA -0.740 52.415 53.050 0.175 0.000 0.886 137 N CB 1.245 39.791 38.487 0.099 0.000 1.203 137 N HN 0.441 nan 8.380 nan 0.000 0.496 138 N N 1.604 120.309 118.700 0.009 0.000 2.607 138 N HA -0.214 4.523 4.740 -0.004 0.000 0.285 138 N C -1.460 174.093 175.510 0.072 0.000 1.151 138 N CA 1.147 54.178 53.050 -0.032 0.000 0.749 138 N CB -1.062 37.432 38.487 0.012 0.000 0.923 138 N HN 0.415 nan 8.380 nan 0.000 0.552 139 F N -0.511 119.475 119.950 0.060 0.000 2.626 139 F HA 0.758 5.285 4.527 0.000 0.000 0.311 139 F C -1.159 174.801 175.800 0.267 0.000 1.088 139 F CA -1.350 56.691 58.000 0.068 0.000 0.949 139 F CB 1.283 40.164 39.000 -0.199 0.000 1.322 139 F HN 0.050 nan 8.300 nan 0.000 0.461 140 Y N 2.056 122.620 120.300 0.439 0.000 2.470 140 Y HA 0.673 5.236 4.550 0.022 0.000 0.341 140 Y C -2.974 173.262 175.900 0.560 0.000 1.021 140 Y CA -2.387 55.992 58.100 0.464 0.000 1.025 140 Y CB 2.934 41.537 38.460 0.238 0.000 1.266 140 Y HN 0.432 nan 8.280 nan 0.000 0.448 141 P HA 0.169 nan 4.420 nan 0.000 0.275 141 P C 0.124 177.529 177.300 0.175 0.000 1.266 141 P CA -0.317 62.640 63.100 -0.237 0.000 0.793 141 P CB 0.842 32.400 31.700 -0.236 0.000 1.074 142 K N -0.021 120.299 120.400 -0.133 0.000 2.360 142 K HA -0.107 4.211 4.320 -0.004 0.000 0.201 142 K C -0.348 176.311 176.600 0.098 0.000 1.046 142 K CA 1.008 57.126 56.287 -0.282 0.000 0.940 142 K CB -0.349 31.677 32.500 -0.791 0.000 0.748 142 K HN 0.463 nan 8.250 nan 0.000 0.465 143 D N 1.310 121.777 120.400 0.111 0.000 2.338 143 D HA 0.108 4.746 4.640 -0.004 0.000 0.255 143 D C -0.152 176.300 176.300 0.253 0.000 1.237 143 D CA 0.418 54.499 54.000 0.136 0.000 0.883 143 D CB 0.859 41.684 40.800 0.040 0.000 1.087 143 D HN 0.205 nan 8.370 nan 0.000 0.485 144 I N 1.510 122.247 120.570 0.279 0.000 3.004 144 I HA 0.256 4.424 4.170 -0.004 0.000 0.305 144 I C -1.572 174.637 176.117 0.153 0.000 1.312 144 I CA -0.926 60.449 61.300 0.125 0.000 0.992 144 I CB 2.693 40.551 38.000 -0.236 0.000 1.282 144 I HN 0.178 nan 8.210 nan 0.000 0.449 145 N N 4.720 123.441 118.700 0.035 0.000 2.346 145 N HA 0.579 5.317 4.740 -0.004 0.000 0.289 145 N C -1.978 173.495 175.510 -0.062 0.000 1.027 145 N CA -0.509 52.561 53.050 0.034 0.000 0.864 145 N CB 2.229 40.739 38.487 0.038 0.000 1.370 145 N HN 0.391 nan 8.380 nan 0.000 0.481 146 V N 3.131 122.996 119.914 -0.081 0.000 2.732 146 V HA 0.578 4.696 4.120 -0.004 0.000 0.310 146 V C -0.886 175.135 176.094 -0.121 0.000 1.053 146 V CA -0.378 61.824 62.300 -0.164 0.000 0.957 146 V CB 1.533 33.217 31.823 -0.230 0.000 1.018 146 V HN 0.707 nan 8.190 nan 0.000 0.452 147 K N 4.944 125.225 120.400 -0.199 0.000 2.565 147 K HA 0.339 4.656 4.320 -0.004 0.000 0.249 147 K C -1.960 174.565 176.600 -0.126 0.000 0.958 147 K CA -0.397 55.834 56.287 -0.094 0.000 0.806 147 K CB 1.715 34.184 32.500 -0.052 0.000 1.194 147 K HN 0.739 nan 8.250 nan 0.000 0.434 148 W N 2.899 124.196 121.300 -0.006 0.000 2.390 148 W HA 0.337 4.995 4.660 -0.003 0.000 0.312 148 W C 0.067 176.571 176.519 -0.024 0.000 1.123 148 W CA -0.540 56.803 57.345 -0.002 0.000 1.202 148 W CB 1.204 30.676 29.460 0.020 0.000 1.251 148 W HN 0.178 nan 8.180 nan 0.000 0.511 149 K N 4.285 124.822 120.400 0.229 0.000 2.521 149 K HA 0.326 4.644 4.320 -0.004 0.000 0.248 149 K C -1.043 175.558 176.600 0.000 0.000 0.978 149 K CA -0.835 55.498 56.287 0.075 0.000 0.947 149 K CB 1.055 33.554 32.500 -0.001 0.000 1.165 149 K HN 0.212 nan 8.250 nan 0.000 0.445 150 I N 4.232 124.754 120.570 -0.079 0.000 2.363 150 I HA -0.026 4.142 4.170 -0.004 0.000 0.292 150 I C 0.628 176.521 176.117 -0.374 0.000 1.075 150 I CA 0.494 61.580 61.300 -0.357 0.000 1.333 150 I CB -0.574 37.219 38.000 -0.346 0.000 1.415 150 I HN 0.804 nan 8.210 nan 0.000 0.502 151 D N 4.137 124.296 120.400 -0.402 0.000 3.395 151 D HA -0.257 4.381 4.640 -0.004 0.000 0.238 151 D C 1.335 177.548 176.300 -0.145 0.000 1.741 151 D CA 1.160 55.016 54.000 -0.240 0.000 1.135 151 D CB -0.938 39.764 40.800 -0.163 0.000 0.767 151 D HN 0.614 nan 8.370 nan 0.000 0.934 152 G N -1.086 107.657 108.800 -0.094 0.000 2.625 152 G HA2 0.192 4.150 3.960 -0.004 0.000 0.214 152 G HA3 0.192 4.150 3.960 -0.004 0.000 0.214 152 G C 0.218 175.087 174.900 -0.052 0.000 1.132 152 G CA 0.791 45.853 45.100 -0.064 0.000 0.782 152 G HN 0.472 nan 8.290 nan 0.000 0.538 153 S N 0.764 116.427 115.700 -0.063 0.000 2.429 153 S HA 0.353 4.821 4.470 -0.004 0.000 0.302 153 S C -0.161 174.422 174.600 -0.030 0.000 1.115 153 S CA -0.693 57.481 58.200 -0.043 0.000 1.095 153 S CB 1.236 64.409 63.200 -0.045 0.000 0.987 153 S HN 0.609 nan 8.310 nan 0.000 0.474 154 E N 2.405 122.604 120.200 -0.001 0.000 2.384 154 E HA 0.226 4.574 4.350 -0.004 0.000 0.266 154 E C -0.175 176.448 176.600 0.038 0.000 1.012 154 E CA -0.360 56.059 56.400 0.032 0.000 0.901 154 E CB 0.700 30.422 29.700 0.036 0.000 0.967 154 E HN 0.384 nan 8.360 nan 0.000 0.435 155 R N 2.642 123.187 120.500 0.075 0.000 2.407 155 R HA 0.081 4.419 4.340 -0.004 0.000 0.298 155 R C -1.146 175.194 176.300 0.066 0.000 1.166 155 R CA -0.706 55.423 56.100 0.048 0.000 1.006 155 R CB 0.962 31.264 30.300 0.003 0.000 1.145 155 R HN 0.516 nan 8.270 nan 0.000 0.538 156 Q N 2.885 122.721 119.800 0.061 0.000 2.456 156 Q HA 0.259 4.597 4.340 -0.004 0.000 0.234 156 Q C -1.459 174.559 176.000 0.029 0.000 1.061 156 Q CA -0.074 55.767 55.803 0.063 0.000 0.896 156 Q CB 0.671 29.452 28.738 0.073 0.000 1.233 156 Q HN 0.577 nan 8.270 nan 0.000 0.506 157 N N 1.698 120.399 118.700 0.003 0.000 2.905 157 N HA 0.375 5.113 4.740 -0.004 0.000 0.255 157 N C -0.465 175.013 175.510 -0.053 0.000 1.199 157 N CA 0.437 53.477 53.050 -0.016 0.000 0.911 157 N CB 0.697 39.175 38.487 -0.015 0.000 1.550 157 N HN 0.559 nan 8.380 nan 0.000 0.599 158 G N 1.904 110.682 108.800 -0.037 0.000 2.221 158 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.265 158 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.265 158 G C 0.024 174.869 174.900 -0.091 0.000 1.041 158 G CA 0.479 45.544 45.100 -0.057 0.000 0.807 158 G HN 1.308 nan 8.290 nan 0.000 0.502 159 V N -1.984 117.898 119.914 -0.052 0.000 2.240 159 V HA 0.717 4.834 4.120 -0.004 0.000 0.265 159 V C 0.427 176.565 176.094 0.074 0.000 1.073 159 V CA -1.356 60.936 62.300 -0.013 0.000 0.857 159 V CB 1.466 33.323 31.823 0.056 0.000 1.114 159 V HN 0.302 nan 8.190 nan 0.000 0.469 160 L N 6.031 127.289 121.223 0.059 0.000 2.257 160 L HA 0.645 4.983 4.340 -0.004 0.000 0.290 160 L C -0.770 176.168 176.870 0.112 0.000 1.044 160 L CA 0.318 55.207 54.840 0.082 0.000 0.810 160 L CB 1.159 43.250 42.059 0.053 0.000 1.193 160 L HN 1.001 nan 8.230 nan 0.000 0.425 161 N N 1.760 120.542 118.700 0.135 0.000 2.296 161 N HA 0.221 4.959 4.740 -0.004 0.000 0.294 161 N C -0.914 174.686 175.510 0.150 0.000 1.033 161 N CA -0.550 52.579 53.050 0.133 0.000 0.839 161 N CB 1.774 40.322 38.487 0.101 0.000 1.395 161 N HN 0.311 nan 8.380 nan 0.000 0.479 162 S N 2.458 118.230 115.700 0.121 0.000 2.404 162 S HA 0.268 4.736 4.470 -0.004 0.000 0.309 162 S C -0.354 174.334 174.600 0.147 0.000 1.076 162 S CA -0.788 57.499 58.200 0.145 0.000 1.095 162 S CB -0.142 63.124 63.200 0.110 0.000 0.972 162 S HN 0.508 nan 8.310 nan 0.000 0.484 163 W N 3.253 124.602 121.300 0.081 0.000 1.833 163 W HA 0.368 5.023 4.660 -0.008 0.000 0.390 163 W C 0.067 176.628 176.519 0.070 0.000 1.680 163 W CA -0.286 57.108 57.345 0.082 0.000 1.828 163 W CB 1.110 30.606 29.460 0.061 0.000 1.357 163 W HN 0.524 nan 8.180 nan 0.000 0.720 164 T N 0.501 115.321 114.554 0.442 0.000 2.868 164 T HA 0.122 4.470 4.350 -0.004 0.000 0.306 164 T C -1.185 173.718 174.700 0.339 0.000 1.224 164 T CA -0.881 61.384 62.100 0.274 0.000 1.012 164 T CB 1.810 70.765 68.868 0.146 0.000 1.221 164 T HN 0.016 nan 8.240 nan 0.000 0.499 165 D N 1.458 121.985 120.400 0.211 0.000 2.419 165 D HA 0.083 4.721 4.640 -0.004 0.000 0.236 165 D C 0.311 176.693 176.300 0.138 0.000 1.165 165 D CA 0.262 54.375 54.000 0.188 0.000 0.882 165 D CB 0.449 41.303 40.800 0.091 0.000 1.201 165 D HN 0.407 nan 8.370 nan 0.000 0.443 166 Q N 1.712 121.550 119.800 0.065 0.000 2.286 166 Q HA -0.037 4.301 4.340 -0.004 0.000 0.265 166 Q C -0.423 175.474 176.000 -0.170 0.000 1.080 166 Q CA -0.336 55.264 55.803 -0.339 0.000 0.906 166 Q CB 0.488 29.091 28.738 -0.225 0.000 1.227 166 Q HN 0.390 nan 8.270 nan 0.000 0.409 167 D N 1.900 122.179 120.400 -0.203 0.000 2.571 167 D HA -0.102 4.536 4.640 -0.004 0.000 0.231 167 D C 0.853 177.117 176.300 -0.060 0.000 1.133 167 D CA 0.585 54.521 54.000 -0.107 0.000 0.862 167 D CB 1.020 41.750 40.800 -0.118 0.000 1.179 167 D HN 0.735 nan 8.370 nan 0.000 0.474 168 S N 3.879 119.561 115.700 -0.030 0.000 2.382 168 S HA -0.209 4.259 4.470 -0.004 0.000 0.228 168 S C 1.737 176.350 174.600 0.022 0.000 1.027 168 S CA 1.065 59.265 58.200 -0.001 0.000 0.991 168 S CB 0.062 63.261 63.200 -0.001 0.000 0.823 168 S HN 0.618 nan 8.310 nan 0.000 0.469 169 K N 1.698 122.096 120.400 -0.002 0.000 2.044 169 K HA -0.070 4.248 4.320 -0.004 0.000 0.204 169 K C 1.034 177.622 176.600 -0.020 0.000 1.045 169 K CA 1.542 57.826 56.287 -0.004 0.000 0.951 169 K CB -0.032 32.461 32.500 -0.013 0.000 0.738 169 K HN 0.542 nan 8.250 nan 0.000 0.443 170 D N -1.152 119.223 120.400 -0.043 0.000 2.535 170 D HA 0.084 4.722 4.640 -0.004 0.000 0.229 170 D C -0.369 175.880 176.300 -0.085 0.000 1.238 170 D CA -0.036 53.929 54.000 -0.058 0.000 0.824 170 D CB 0.602 41.371 40.800 -0.052 0.000 1.045 170 D HN 0.083 nan 8.370 nan 0.000 0.500 171 S N -0.722 114.924 115.700 -0.091 0.000 3.319 171 S HA -0.206 4.262 4.470 -0.004 0.000 0.319 171 S C 0.749 175.246 174.600 -0.171 0.000 1.236 171 S CA 1.404 59.530 58.200 -0.122 0.000 0.964 171 S CB -2.276 60.859 63.200 -0.109 0.000 1.040 171 S HN 0.851 nan 8.310 nan 0.000 0.620 172 T N -1.509 112.924 114.554 -0.201 0.000 2.884 172 T HA 0.722 5.070 4.350 -0.004 0.000 0.277 172 T C -0.360 174.001 174.700 -0.565 0.000 0.976 172 T CA -0.626 61.335 62.100 -0.231 0.000 0.956 172 T CB 0.829 69.632 68.868 -0.109 0.000 1.113 172 T HN 0.134 nan 8.240 nan 0.000 0.554 173 Y N -0.581 119.509 120.300 -0.350 0.000 2.446 173 Y HA 0.643 5.193 4.550 0.001 0.000 0.345 173 Y C 0.478 175.910 175.900 -0.779 0.000 0.984 173 Y CA -0.795 57.021 58.100 -0.473 0.000 1.058 173 Y CB 2.521 40.712 38.460 -0.449 0.000 1.220 173 Y HN 0.774 nan 8.280 nan 0.000 0.455 174 S N 2.804 118.359 115.700 -0.242 0.000 2.715 174 S HA 0.784 5.252 4.470 -0.004 0.000 0.307 174 S C -1.235 173.333 174.600 -0.054 0.000 1.119 174 S CA -0.959 57.127 58.200 -0.190 0.000 0.937 174 S CB 2.051 65.176 63.200 -0.125 0.000 1.150 174 S HN 0.663 nan 8.310 nan 0.000 0.521 175 M N 1.788 121.390 119.600 0.003 0.000 2.333 175 M HA 0.352 4.830 4.480 -0.004 0.000 0.286 175 M C -1.559 174.738 176.300 -0.004 0.000 1.113 175 M CA -0.129 55.118 55.300 -0.088 0.000 0.959 175 M CB 1.886 34.316 32.600 -0.284 0.000 1.776 175 M HN 0.636 nan 8.290 nan 0.000 0.492 176 S N 1.962 117.676 115.700 0.023 0.000 2.508 176 S HA 0.688 5.156 4.470 -0.004 0.000 0.284 176 S C -0.977 173.723 174.600 0.168 0.000 1.192 176 S CA -0.314 58.006 58.200 0.200 0.000 1.070 176 S CB 1.402 64.723 63.200 0.203 0.000 1.004 176 S HN 0.653 nan 8.310 nan 0.000 0.493 177 S N 3.340 119.191 115.700 0.252 0.000 2.745 177 S HA 0.456 4.924 4.470 -0.004 0.000 0.283 177 S C -0.937 173.911 174.600 0.413 0.000 1.170 177 S CA -0.509 57.863 58.200 0.287 0.000 1.119 177 S CB 0.684 64.041 63.200 0.262 0.000 1.035 177 S HN 0.749 nan 8.310 nan 0.000 0.483 178 T N 5.700 120.403 114.554 0.248 0.000 2.733 178 T HA 0.333 4.681 4.350 -0.004 0.000 0.294 178 T C -0.468 174.203 174.700 -0.048 0.000 0.956 178 T CA -0.395 61.778 62.100 0.121 0.000 0.987 178 T CB 0.653 69.561 68.868 0.067 0.000 0.920 178 T HN 0.536 nan 8.240 nan 0.000 0.470 179 L N 5.265 126.307 121.223 -0.302 0.000 2.257 179 L HA 0.465 4.802 4.340 -0.004 0.000 0.290 179 L C -0.431 176.236 176.870 -0.339 0.000 1.044 179 L CA -0.244 54.256 54.840 -0.566 0.000 0.810 179 L CB 0.699 41.940 42.059 -1.364 0.000 1.193 179 L HN 0.617 nan 8.230 nan 0.000 0.425 180 T N 5.415 119.834 114.554 -0.224 0.000 3.149 180 T HA 0.390 4.738 4.350 -0.004 0.000 0.373 180 T C 0.138 174.772 174.700 -0.111 0.000 1.364 180 T CA -0.535 61.476 62.100 -0.148 0.000 1.110 180 T CB 0.849 69.663 68.868 -0.091 0.000 1.127 180 T HN 0.340 nan 8.240 nan 0.000 0.576 181 L N 2.955 124.108 121.223 -0.116 0.000 2.469 181 L HA 0.627 4.965 4.340 -0.004 0.000 0.253 181 L C 1.112 177.968 176.870 -0.023 0.000 1.143 181 L CA -0.103 54.712 54.840 -0.042 0.000 0.804 181 L CB 0.929 42.991 42.059 0.005 0.000 1.214 181 L HN 0.711 nan 8.230 nan 0.000 0.476 182 T N -2.480 112.094 114.554 0.034 0.000 2.929 182 T HA 0.239 4.587 4.350 -0.004 0.000 0.284 182 T C 0.906 175.658 174.700 0.087 0.000 1.014 182 T CA -0.779 61.343 62.100 0.037 0.000 1.051 182 T CB 1.215 70.107 68.868 0.040 0.000 1.028 182 T HN 0.503 nan 8.240 nan 0.000 0.485 183 K N 0.917 121.361 120.400 0.073 0.000 2.144 183 K HA -0.257 4.061 4.320 -0.004 0.000 0.209 183 K C 1.244 177.938 176.600 0.158 0.000 1.047 183 K CA 2.347 58.715 56.287 0.134 0.000 0.927 183 K CB -0.600 31.949 32.500 0.082 0.000 0.716 183 K HN 0.809 nan 8.250 nan 0.000 0.454 184 D N 0.128 120.587 120.400 0.099 0.000 2.183 184 D HA -0.065 4.572 4.640 -0.004 0.000 0.205 184 D C 1.825 178.172 176.300 0.077 0.000 0.962 184 D CA 0.583 54.624 54.000 0.069 0.000 0.849 184 D CB 0.167 40.989 40.800 0.037 0.000 0.978 184 D HN 0.175 nan 8.370 nan 0.000 0.488 185 E N -0.409 119.865 120.200 0.123 0.000 2.038 185 E HA -0.220 4.128 4.350 -0.004 0.000 0.195 185 E C 1.910 178.701 176.600 0.318 0.000 1.000 185 E CA 0.787 57.299 56.400 0.187 0.000 0.803 185 E CB -0.444 29.374 29.700 0.197 0.000 0.750 185 E HN 0.421 nan 8.360 nan 0.000 0.448 186 Y N 1.838 122.255 120.300 0.194 0.000 2.128 186 Y HA -0.218 4.330 4.550 -0.003 0.000 0.284 186 Y C 1.922 177.950 175.900 0.214 0.000 1.154 186 Y CA 2.003 60.252 58.100 0.248 0.000 1.149 186 Y CB -0.251 38.250 38.460 0.068 0.000 0.976 186 Y HN -0.026 nan 8.280 nan 0.000 0.505 187 E N -0.065 120.150 120.200 0.026 0.000 2.515 187 E HA -0.073 4.275 4.350 -0.004 0.000 0.201 187 E C 1.272 177.801 176.600 -0.118 0.000 1.071 187 E CA 0.459 56.808 56.400 -0.085 0.000 0.880 187 E CB -0.109 29.592 29.700 0.002 0.000 0.828 187 E HN 0.310 nan 8.360 nan 0.000 0.540 188 R N -1.116 119.277 120.500 -0.179 0.000 2.543 188 R HA 0.240 4.578 4.340 -0.004 0.000 0.323 188 R C -0.780 175.134 176.300 -0.643 0.000 1.002 188 R CA 0.035 55.919 56.100 -0.361 0.000 1.106 188 R CB 0.443 30.507 30.300 -0.393 0.000 1.280 188 R HN 0.147 nan 8.270 nan 0.000 0.549 189 H N -2.224 116.813 119.070 -0.055 0.000 2.930 189 H HA 0.285 4.839 4.556 -0.003 0.000 0.371 189 H C -0.026 175.209 175.328 -0.154 0.000 1.169 189 H CA -0.933 55.038 56.048 -0.128 0.000 1.157 189 H CB 1.683 31.325 29.762 -0.201 0.000 1.789 189 H HN -0.190 nan 8.280 nan 0.000 0.547 190 N N 0.495 119.148 118.700 -0.079 0.000 2.518 190 N HA 0.062 4.800 4.740 -0.004 0.000 0.230 190 N C -0.094 175.310 175.510 -0.177 0.000 1.022 190 N CA 0.304 53.306 53.050 -0.079 0.000 1.172 190 N CB 0.216 38.670 38.487 -0.055 0.000 1.498 190 N HN 0.451 nan 8.380 nan 0.000 0.602 191 S N 0.608 116.167 115.700 -0.235 0.000 2.537 191 S HA 0.138 4.606 4.470 -0.004 0.000 0.286 191 S C -0.850 173.415 174.600 -0.557 0.000 1.299 191 S CA 0.081 58.100 58.200 -0.302 0.000 1.067 191 S CB -0.161 62.921 63.200 -0.198 0.000 0.864 191 S HN 0.217 nan 8.310 nan 0.000 0.494 192 Y N 1.145 121.114 120.300 -0.551 0.000 2.377 192 Y HA 0.403 4.950 4.550 -0.004 0.000 0.339 192 Y C 0.556 176.328 175.900 -0.213 0.000 1.011 192 Y CA -0.639 57.227 58.100 -0.390 0.000 1.093 192 Y CB 1.960 40.111 38.460 -0.513 0.000 1.201 192 Y HN 0.449 nan 8.280 nan 0.000 0.455 193 T N 2.159 116.793 114.554 0.134 0.000 2.906 193 T HA 0.193 4.541 4.350 -0.004 0.000 0.302 193 T C -1.008 173.649 174.700 -0.072 0.000 1.002 193 T CA -0.555 61.565 62.100 0.033 0.000 0.988 193 T CB 0.415 69.258 68.868 -0.041 0.000 0.972 193 T HN 0.748 nan 8.240 nan 0.000 0.447 194 c N 3.822 122.203 118.600 -0.364 0.000 2.435 194 c HA 0.608 5.175 4.570 -0.004 0.000 0.375 194 c C 0.272 174.083 174.090 -0.463 0.000 1.281 194 c CA -0.195 55.626 56.329 -0.848 0.000 1.963 194 c CB -0.753 41.211 42.510 -0.909 0.000 2.490 194 c HN 1.004 nan 8.230 nan 0.000 0.557 195 E N 3.988 123.931 120.200 -0.428 0.000 2.241 195 E HA 0.629 4.977 4.350 -0.004 0.000 0.263 195 E C -1.159 175.310 176.600 -0.219 0.000 0.882 195 E CA -0.386 55.864 56.400 -0.249 0.000 0.769 195 E CB 1.648 31.248 29.700 -0.167 0.000 1.185 195 E HN 0.903 nan 8.360 nan 0.000 0.415 196 A N 3.055 125.766 122.820 -0.182 0.000 2.303 196 A HA 0.523 4.841 4.320 -0.004 0.000 0.320 196 A C -0.348 177.171 177.584 -0.108 0.000 1.192 196 A CA -0.654 51.281 52.037 -0.169 0.000 0.821 196 A CB 1.174 20.045 19.000 -0.214 0.000 1.188 196 A HN 0.571 nan 8.150 nan 0.000 0.492 197 T N 0.447 114.951 114.554 -0.083 0.000 2.801 197 T HA 0.588 4.936 4.350 -0.004 0.000 0.306 197 T C -0.639 174.069 174.700 0.014 0.000 1.020 197 T CA -0.320 61.760 62.100 -0.032 0.000 0.948 197 T CB 0.314 69.168 68.868 -0.024 0.000 0.962 197 T HN 0.732 nan 8.240 nan 0.000 0.465 198 H N 1.672 120.681 119.070 -0.101 0.000 2.768 198 H HA 0.453 5.004 4.556 -0.008 0.000 0.371 198 H C 1.017 176.325 175.328 -0.034 0.000 1.151 198 H CA -0.935 55.057 56.048 -0.092 0.000 1.165 198 H CB 2.258 31.929 29.762 -0.152 0.000 1.722 198 H HN 0.549 nan 8.280 nan 0.000 0.543 199 K N 1.132 121.201 120.400 -0.552 0.000 2.117 199 K HA -0.218 4.100 4.320 -0.004 0.000 0.215 199 K C 1.234 177.704 176.600 -0.216 0.000 1.053 199 K CA 2.609 58.671 56.287 -0.374 0.000 0.935 199 K CB -0.922 31.309 32.500 -0.448 0.000 0.719 199 K HN 0.663 nan 8.250 nan 0.000 0.460 200 T N -2.030 112.389 114.554 -0.226 0.000 3.509 200 T HA 0.174 4.521 4.350 -0.004 0.000 0.250 200 T C -0.035 174.686 174.700 0.036 0.000 1.076 200 T CA 0.171 62.273 62.100 0.002 0.000 0.966 200 T CB -0.468 68.491 68.868 0.152 0.000 1.046 200 T HN 0.159 nan 8.240 nan 0.000 0.591 201 S N 0.057 115.759 115.700 0.003 0.000 2.561 201 S HA 0.334 4.802 4.470 -0.004 0.000 0.292 201 S C 0.690 175.287 174.600 -0.005 0.000 1.107 201 S CA -0.279 57.928 58.200 0.010 0.000 0.969 201 S CB 0.912 64.128 63.200 0.026 0.000 1.150 201 S HN 0.502 nan 8.310 nan 0.000 0.451 202 T N 0.379 114.930 114.554 -0.005 0.000 3.160 202 T HA 0.160 4.508 4.350 -0.004 0.000 0.257 202 T C 0.614 175.309 174.700 -0.009 0.000 1.147 202 T CA 0.386 62.481 62.100 -0.008 0.000 1.064 202 T CB -0.419 68.445 68.868 -0.006 0.000 0.949 202 T HN 0.719 nan 8.240 nan 0.000 0.526 203 S N 0.818 116.513 115.700 -0.008 0.000 2.667 203 S HA 0.520 4.988 4.470 -0.004 0.000 0.304 203 S C -3.155 171.435 174.600 -0.017 0.000 1.135 203 S CA -1.730 56.463 58.200 -0.012 0.000 1.125 203 S CB 1.194 64.388 63.200 -0.009 0.000 0.996 203 S HN -0.083 nan 8.310 nan 0.000 0.474 204 P HA -0.076 nan 4.420 nan 0.000 0.247 204 P C -0.714 176.560 177.300 -0.044 0.000 1.115 204 P CA 0.497 63.575 63.100 -0.038 0.000 0.799 204 P CB -0.325 31.351 31.700 -0.040 0.000 0.721 205 I N 4.609 125.147 120.570 -0.054 0.000 2.471 205 I HA 0.123 4.291 4.170 -0.004 0.000 0.286 205 I C 0.697 176.764 176.117 -0.083 0.000 1.079 205 I CA -0.211 61.053 61.300 -0.060 0.000 1.398 205 I CB 0.418 38.379 38.000 -0.066 0.000 1.403 205 I HN 0.088 nan 8.210 nan 0.000 0.530 206 V N 3.744 123.614 119.914 -0.074 0.000 2.555 206 V HA 0.719 4.837 4.120 -0.004 0.000 0.302 206 V C -0.480 175.563 176.094 -0.084 0.000 1.038 206 V CA -0.802 61.443 62.300 -0.091 0.000 0.887 206 V CB 1.866 33.644 31.823 -0.074 0.000 0.991 206 V HN 0.517 nan 8.190 nan 0.000 0.434 207 K N 3.045 123.377 120.400 -0.112 0.000 2.323 207 K HA 0.772 5.090 4.320 -0.004 0.000 0.259 207 K C -0.627 175.944 176.600 -0.048 0.000 0.947 207 K CA -0.204 56.031 56.287 -0.087 0.000 0.819 207 K CB 1.938 34.362 32.500 -0.128 0.000 1.109 207 K HN 0.937 nan 8.250 nan 0.000 0.429 208 S N 1.527 117.232 115.700 0.009 0.000 2.740 208 S HA 0.841 5.309 4.470 -0.004 0.000 0.300 208 S C -1.238 173.472 174.600 0.184 0.000 1.147 208 S CA -0.773 57.447 58.200 0.034 0.000 0.871 208 S CB 1.184 64.371 63.200 -0.021 0.000 1.173 208 S HN 0.498 nan 8.310 nan 0.000 0.510 209 F N -0.804 119.207 119.950 0.100 0.000 2.725 209 F HA 0.633 5.157 4.527 -0.004 0.000 0.309 209 F C -1.703 174.179 175.800 0.135 0.000 1.132 209 F CA -1.061 57.003 58.000 0.106 0.000 0.957 209 F CB 0.628 39.703 39.000 0.126 0.000 1.286 209 F HN 0.347 nan 8.300 nan 0.000 0.440 210 N N 2.458 121.320 118.700 0.269 0.000 2.437 210 N HA 0.329 5.067 4.740 -0.004 0.000 0.259 210 N C 0.836 176.523 175.510 0.295 0.000 0.983 210 N CA -0.848 52.296 53.050 0.156 0.000 0.937 210 N CB 1.644 40.184 38.487 0.089 0.000 1.122 210 N HN 0.704 nan 8.380 nan 0.000 0.499 211 R N 2.899 123.561 120.500 0.270 0.000 2.148 211 R HA -0.123 4.215 4.340 -0.004 0.000 0.230 211 R C -0.331 176.056 176.300 0.145 0.000 1.120 211 R CA 1.608 57.871 56.100 0.272 0.000 0.902 211 R CB -0.276 30.087 30.300 0.106 0.000 0.839 211 R HN 0.555 nan 8.270 nan 0.000 0.431 212 N N 1.102 119.841 118.700 0.065 0.000 2.609 212 N HA 0.007 4.745 4.740 -0.004 0.000 0.234 212 N C -0.469 175.071 175.510 0.050 0.000 1.001 212 N CA 0.088 53.170 53.050 0.053 0.000 0.926 212 N CB 1.066 39.566 38.487 0.021 0.000 1.130 212 N HN 0.356 nan 8.380 nan 0.000 0.510 213 E N 2.040 122.285 120.200 0.075 0.000 2.712 213 E HA 0.105 4.453 4.350 -0.004 0.000 0.221 213 E C -0.591 176.052 176.600 0.071 0.000 0.943 213 E CA 0.075 56.516 56.400 0.069 0.000 1.259 213 E CB 0.280 30.033 29.700 0.088 0.000 1.167 213 E HN 0.687 nan 8.360 nan 0.000 0.569 214 C N 0.000 119.347 119.300 0.078 0.000 2.653 214 C HA 0.000 4.458 4.460 -0.004 0.000 0.325 214 C CA 0.000 59.059 59.018 0.068 0.000 1.963 214 C CB 0.000 27.784 27.740 0.074 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568