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 1hq4_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPTI MSVSPGEKVT LTcSASSVSS NYVYWYQQKP GSSPKVWIYS DATA SEQUENCE TSNLASGVPA RFSGSGSGTS YSLTISSMEA EDAASYFcLQ WSSFPYTFGG DATA SEQUENCE GTKLELKRAD VAPTVSIFPP 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 0.000 176.327 176.300 0.045 0.000 2.045 1 D CA 0.000 54.032 54.000 0.053 0.000 0.868 1 D CB 0.000 40.829 40.800 0.048 0.000 0.688 2 I N 1.625 122.219 120.570 0.040 0.000 2.533 2 I HA 0.176 4.347 4.170 0.002 0.000 0.284 2 I C 0.360 176.498 176.117 0.035 0.000 1.109 2 I CA -0.489 60.831 61.300 0.033 0.000 1.412 2 I CB 1.313 39.325 38.000 0.020 0.000 1.396 2 I HN -0.184 nan 8.210 nan 0.000 0.543 3 V N 7.973 127.911 119.914 0.041 0.000 2.432 3 V HA 0.194 4.316 4.120 0.002 0.000 0.271 3 V C 0.314 176.437 176.094 0.048 0.000 1.046 3 V CA -0.416 61.913 62.300 0.048 0.000 0.945 3 V CB 0.910 32.762 31.823 0.049 0.000 0.992 3 V HN 0.456 nan 8.190 nan 0.000 0.471 4 L N 5.224 126.477 121.223 0.050 0.000 2.255 4 L HA 0.377 4.719 4.340 0.002 0.000 0.289 4 L C 0.345 177.257 176.870 0.071 0.000 1.046 4 L CA -0.029 54.839 54.840 0.046 0.000 0.816 4 L CB 1.119 43.188 42.059 0.017 0.000 1.197 4 L HN 0.612 nan 8.230 nan 0.000 0.427 5 T N 3.195 117.794 114.554 0.076 0.000 2.744 5 T HA 0.325 4.677 4.350 0.002 0.000 0.291 5 T C -0.143 174.618 174.700 0.101 0.000 0.957 5 T CA -0.389 61.761 62.100 0.084 0.000 1.002 5 T CB 1.336 70.249 68.868 0.076 0.000 0.919 5 T HN 0.491 nan 8.240 nan 0.000 0.468 6 Q N 1.812 121.675 119.800 0.105 0.000 2.306 6 Q HA 0.702 5.043 4.340 0.002 0.000 0.265 6 Q C -0.698 175.368 176.000 0.109 0.000 1.022 6 Q CA -0.749 55.132 55.803 0.129 0.000 0.853 6 Q CB 1.709 30.528 28.738 0.135 0.000 1.327 6 Q HN 0.861 nan 8.270 nan 0.000 0.449 7 S N 0.887 116.661 115.700 0.123 0.000 2.543 7 S HA 0.571 5.042 4.470 0.002 0.000 0.274 7 S C -2.928 171.722 174.600 0.084 0.000 1.149 7 S CA -1.231 57.022 58.200 0.087 0.000 0.866 7 S CB 1.664 64.907 63.200 0.072 0.000 1.111 7 S HN 0.392 nan 8.310 nan 0.000 0.457 8 P HA 0.293 nan 4.420 nan 0.000 0.274 8 P C 0.300 177.626 177.300 0.043 0.000 1.256 8 P CA -0.214 62.911 63.100 0.042 0.000 0.795 8 P CB 0.408 32.124 31.700 0.027 0.000 1.038 9 T N -0.634 113.939 114.554 0.032 0.000 2.978 9 T HA 0.128 4.479 4.350 0.002 0.000 0.262 9 T C 0.860 175.569 174.700 0.014 0.000 1.063 9 T CA 0.973 63.087 62.100 0.023 0.000 1.140 9 T CB -0.122 68.758 68.868 0.020 0.000 0.886 9 T HN 0.312 nan 8.240 nan 0.000 0.470 10 I N 0.316 120.895 120.570 0.016 0.000 2.841 10 I HA 0.598 4.769 4.170 0.002 0.000 0.298 10 I C -1.814 174.316 176.117 0.022 0.000 1.304 10 I CA -1.231 60.080 61.300 0.017 0.000 1.019 10 I CB 2.237 40.241 38.000 0.006 0.000 1.282 10 I HN 0.170 nan 8.210 nan 0.000 0.432 11 M N 4.070 123.689 119.600 0.032 0.000 2.449 11 M HA 0.308 4.789 4.480 0.002 0.000 0.291 11 M C -1.793 174.537 176.300 0.051 0.000 1.148 11 M CA -0.154 55.166 55.300 0.033 0.000 0.925 11 M CB 2.026 34.638 32.600 0.020 0.000 1.767 11 M HN 0.519 nan 8.290 nan 0.000 0.503 12 S N 2.122 117.858 115.700 0.060 0.000 2.489 12 S HA 0.819 5.291 4.470 0.002 0.000 0.291 12 S C -1.127 173.509 174.600 0.060 0.000 1.151 12 S CA -0.556 57.698 58.200 0.089 0.000 1.082 12 S CB 1.479 64.759 63.200 0.132 0.000 1.019 12 S HN 0.452 nan 8.310 nan 0.000 0.492 13 V N 2.892 122.836 119.914 0.050 0.000 2.709 13 V HA 0.467 4.588 4.120 0.002 0.000 0.308 13 V C -0.258 175.841 176.094 0.009 0.000 1.062 13 V CA -0.934 61.376 62.300 0.017 0.000 0.901 13 V CB 2.213 34.031 31.823 -0.007 0.000 1.003 13 V HN 0.859 nan 8.190 nan 0.000 0.425 14 S N 4.964 120.663 115.700 -0.002 0.000 2.565 14 S HA 0.474 4.945 4.470 0.002 0.000 0.274 14 S C -2.487 172.096 174.600 -0.028 0.000 1.309 14 S CA -1.002 57.190 58.200 -0.014 0.000 1.043 14 S CB 0.938 64.131 63.200 -0.011 0.000 0.939 14 S HN 0.603 nan 8.310 nan 0.000 0.504 15 P HA 0.137 nan 4.420 nan 0.000 0.267 15 P C 1.172 178.448 177.300 -0.039 0.000 1.201 15 P CA 1.040 64.118 63.100 -0.038 0.000 0.775 15 P CB 0.110 31.787 31.700 -0.038 0.000 0.854 16 G N 0.036 108.809 108.800 -0.047 0.000 2.328 16 G HA2 -0.238 3.723 3.960 0.002 0.000 0.256 16 G HA3 -0.238 3.723 3.960 0.002 0.000 0.256 16 G C 0.323 175.190 174.900 -0.055 0.000 1.014 16 G CA 0.010 45.081 45.100 -0.049 0.000 0.620 16 G HN 0.541 nan 8.290 nan 0.000 0.530 17 E N 0.689 120.858 120.200 -0.053 0.000 2.392 17 E HA 0.398 4.749 4.350 0.002 0.000 0.256 17 E C 0.370 176.925 176.600 -0.075 0.000 1.145 17 E CA -0.271 56.096 56.400 -0.054 0.000 0.929 17 E CB 0.842 30.518 29.700 -0.041 0.000 0.998 17 E HN 0.480 nan 8.360 nan 0.000 0.442 18 K N 0.830 121.187 120.400 -0.073 0.000 2.159 18 K HA 0.418 4.739 4.320 0.002 0.000 0.266 18 K C -1.131 175.416 176.600 -0.089 0.000 0.975 18 K CA -0.526 55.706 56.287 -0.091 0.000 0.865 18 K CB 1.354 33.806 32.500 -0.080 0.000 1.087 18 K HN 0.222 nan 8.250 nan 0.000 0.446 19 V N 2.826 122.672 119.914 -0.115 0.000 2.925 19 V HA 0.520 4.641 4.120 0.002 0.000 0.311 19 V C -1.545 174.472 176.094 -0.128 0.000 1.104 19 V CA -0.258 61.978 62.300 -0.107 0.000 0.954 19 V CB 2.489 34.247 31.823 -0.109 0.000 1.022 19 V HN 0.885 nan 8.190 nan 0.000 0.427 20 T N 7.606 122.098 114.554 -0.102 0.000 2.930 20 T HA 0.514 4.865 4.350 0.002 0.000 0.313 20 T C -0.454 174.196 174.700 -0.082 0.000 1.019 20 T CA -0.279 61.757 62.100 -0.106 0.000 1.004 20 T CB 0.635 69.458 68.868 -0.075 0.000 0.987 20 T HN 0.590 nan 8.240 nan 0.000 0.456 21 L N 2.463 123.611 121.223 -0.125 0.000 2.439 21 L HA 0.644 4.986 4.340 0.002 0.000 0.261 21 L C 0.573 177.483 176.870 0.067 0.000 1.153 21 L CA -0.636 54.182 54.840 -0.036 0.000 0.808 21 L CB 0.581 42.594 42.059 -0.076 0.000 1.126 21 L HN 0.483 nan 8.230 nan 0.000 0.460 22 T N -0.055 114.622 114.554 0.204 0.000 2.906 22 T HA 0.411 4.762 4.350 0.002 0.000 0.295 22 T C -1.178 173.749 174.700 0.379 0.000 1.061 22 T CA -0.433 61.830 62.100 0.272 0.000 1.000 22 T CB 2.023 70.985 68.868 0.157 0.000 1.103 22 T HN 0.701 nan 8.240 nan 0.000 0.486 23 c N 2.526 121.356 118.600 0.384 0.000 2.620 23 c HA 0.689 5.260 4.570 0.002 0.000 0.356 23 c C -0.606 173.631 174.090 0.244 0.000 1.082 23 c CA -0.395 56.099 56.329 0.275 0.000 1.293 23 c CB -0.521 42.105 42.510 0.194 0.000 1.836 23 c HN 0.859 nan 8.230 nan 0.000 0.453 24 S N 3.760 119.562 115.700 0.170 0.000 2.451 24 S HA 0.807 5.278 4.470 0.002 0.000 0.301 24 S C 0.017 174.688 174.600 0.118 0.000 1.116 24 S CA -0.334 57.958 58.200 0.154 0.000 1.093 24 S CB 1.562 64.831 63.200 0.115 0.000 1.017 24 S HN 1.133 nan 8.310 nan 0.000 0.482 25 A N 1.907 124.803 122.820 0.127 0.000 2.312 25 A HA 0.551 4.872 4.320 0.002 0.000 0.326 25 A C 1.017 178.647 177.584 0.075 0.000 1.172 25 A CA -0.733 51.355 52.037 0.085 0.000 0.821 25 A CB 0.396 19.441 19.000 0.075 0.000 1.166 25 A HN 0.903 nan 8.150 nan 0.000 0.493 26 S N 1.201 116.935 115.700 0.058 0.000 2.641 26 S HA -0.003 4.468 4.470 0.002 0.000 0.239 26 S C 0.803 175.432 174.600 0.050 0.000 0.972 26 S CA 0.424 58.655 58.200 0.051 0.000 0.954 26 S CB -1.150 62.077 63.200 0.044 0.000 0.767 26 S HN 1.148 nan 8.310 nan 0.000 0.539 27 S N 1.283 117.024 115.700 0.068 0.000 2.586 27 S HA 0.671 5.142 4.470 0.002 0.000 0.274 27 S C -0.133 174.513 174.600 0.077 0.000 1.281 27 S CA -0.352 57.902 58.200 0.089 0.000 1.035 27 S CB 1.351 64.595 63.200 0.073 0.000 0.962 27 S HN 0.925 nan 8.310 nan 0.000 0.512 28 V N -1.063 118.912 119.914 0.102 0.000 3.114 28 V HA 0.755 4.876 4.120 0.002 0.000 0.308 28 V C 0.013 176.152 176.094 0.076 0.000 1.168 28 V CA -0.964 61.364 62.300 0.047 0.000 1.015 28 V CB 1.323 33.118 31.823 -0.047 0.000 1.050 28 V HN 1.000 nan 8.190 nan 0.000 0.433 29 S N 1.665 117.392 115.700 0.046 0.000 2.498 29 S HA 0.138 4.609 4.470 0.002 0.000 0.281 29 S C 1.637 176.202 174.600 -0.059 0.000 1.265 29 S CA 0.336 58.543 58.200 0.012 0.000 1.071 29 S CB 0.628 63.849 63.200 0.035 0.000 0.894 29 S HN 2.053 nan 8.310 nan 0.000 0.491 30 S N 4.675 120.394 115.700 0.032 0.000 2.465 30 S HA -0.138 4.333 4.470 0.002 0.000 0.241 30 S C 1.463 176.003 174.600 -0.100 0.000 1.000 30 S CA 1.236 59.508 58.200 0.119 0.000 0.964 30 S CB -0.436 62.852 63.200 0.145 0.000 0.763 30 S HN 0.827 nan 8.310 nan 0.000 0.512 31 N N 0.206 118.696 118.700 -0.349 0.000 2.409 31 N HA 0.013 4.754 4.740 0.002 0.000 0.179 31 N C -0.332 174.743 175.510 -0.726 0.000 1.032 31 N CA 0.840 53.542 53.050 -0.581 0.000 0.898 31 N CB -0.091 37.882 38.487 -0.856 0.000 0.971 31 N HN 0.577 nan 8.380 nan 0.000 0.441 32 Y N 0.144 120.257 120.300 -0.312 0.000 2.781 32 Y HA 0.357 4.908 4.550 0.002 0.000 0.326 32 Y C -0.213 175.511 175.900 -0.294 0.000 1.019 32 Y CA -0.446 57.278 58.100 -0.627 0.000 1.372 32 Y CB 0.320 38.111 38.460 -1.115 0.000 1.260 32 Y HN -0.321 nan 8.280 nan 0.000 0.546 33 V N 1.294 121.230 119.914 0.036 0.000 2.357 33 V HA 0.321 4.442 4.120 0.002 0.000 0.281 33 V C -0.788 175.439 176.094 0.221 0.000 1.015 33 V CA -1.104 61.184 62.300 -0.021 0.000 0.827 33 V CB 0.317 31.895 31.823 -0.409 0.000 1.018 33 V HN 0.108 nan 8.190 nan 0.000 0.432 34 Y N 2.388 122.702 120.300 0.025 0.000 2.519 34 Y HA 0.669 5.220 4.550 0.002 0.000 0.324 34 Y C -0.363 175.500 175.900 -0.062 0.000 1.214 34 Y CA -1.745 56.403 58.100 0.079 0.000 1.260 34 Y CB 1.604 40.130 38.460 0.110 0.000 1.311 34 Y HN 0.549 nan 8.280 nan 0.000 0.505 35 W N 0.769 122.165 121.300 0.160 0.000 2.839 35 W HA 0.541 5.202 4.660 0.002 0.000 0.334 35 W C -1.723 174.854 176.519 0.097 0.000 1.064 35 W CA -0.666 56.821 57.345 0.237 0.000 1.236 35 W CB 1.149 30.762 29.460 0.256 0.000 1.405 35 W HN 0.250 nan 8.180 nan 0.000 0.478 36 Y N 1.570 122.213 120.300 0.573 0.000 2.468 36 Y HA 0.423 4.975 4.550 0.002 0.000 0.342 36 Y C 0.013 176.031 175.900 0.195 0.000 1.021 36 Y CA -1.264 57.083 58.100 0.413 0.000 1.079 36 Y CB 2.197 40.862 38.460 0.342 0.000 1.226 36 Y HN 0.332 nan 8.280 nan 0.000 0.460 37 Q N 2.940 122.745 119.800 0.009 0.000 2.333 37 Q HA 0.440 4.781 4.340 0.002 0.000 0.267 37 Q C -1.553 174.275 176.000 -0.287 0.000 1.012 37 Q CA -0.885 54.547 55.803 -0.618 0.000 0.824 37 Q CB 1.885 29.728 28.738 -1.491 0.000 1.290 37 Q HN 0.782 nan 8.270 nan 0.000 0.449 38 Q N 3.372 123.027 119.800 -0.241 0.000 2.310 38 Q HA 0.402 4.743 4.340 0.002 0.000 0.270 38 Q C -1.624 174.304 176.000 -0.121 0.000 1.025 38 Q CA -0.771 54.986 55.803 -0.076 0.000 0.772 38 Q CB 1.609 30.412 28.738 0.108 0.000 1.253 38 Q HN 0.459 nan 8.270 nan 0.000 0.450 39 K N 3.929 124.267 120.400 -0.102 0.000 2.110 39 K HA 0.492 4.814 4.320 0.002 0.000 0.263 39 K C -2.566 174.016 176.600 -0.030 0.000 0.975 39 K CA -1.988 54.254 56.287 -0.075 0.000 0.895 39 K CB 1.217 33.677 32.500 -0.066 0.000 1.060 39 K HN 0.420 nan 8.250 nan 0.000 0.448 40 P HA 0.008 nan 4.420 nan 0.000 0.262 40 P C 0.005 177.303 177.300 -0.003 0.000 1.182 40 P CA 0.927 64.027 63.100 -0.000 0.000 0.761 40 P CB 0.493 32.197 31.700 0.006 0.000 0.795 41 G N 1.520 110.320 108.800 -0.000 0.000 2.179 41 G HA2 -0.214 3.747 3.960 0.002 0.000 0.257 41 G HA3 -0.214 3.747 3.960 0.002 0.000 0.257 41 G C 0.157 175.053 174.900 -0.007 0.000 1.010 41 G CA 0.202 45.300 45.100 -0.004 0.000 0.736 41 G HN 0.598 nan 8.290 nan 0.000 0.513 42 S N -1.145 114.549 115.700 -0.010 0.000 2.595 42 S HA 0.812 5.283 4.470 0.002 0.000 0.281 42 S C 0.193 174.784 174.600 -0.015 0.000 1.117 42 S CA -0.028 58.166 58.200 -0.008 0.000 0.873 42 S CB 1.976 65.173 63.200 -0.005 0.000 1.108 42 S HN 1.335 nan 8.310 nan 0.000 0.477 43 S N 1.155 116.848 115.700 -0.012 0.000 2.632 43 S HA 0.619 5.090 4.470 0.002 0.000 0.267 43 S C -2.886 171.713 174.600 -0.002 0.000 1.276 43 S CA -1.156 57.028 58.200 -0.026 0.000 0.998 43 S CB -0.251 62.934 63.200 -0.026 0.000 0.953 43 S HN 0.354 nan 8.310 nan 0.000 0.547 44 P HA 0.288 nan 4.420 nan 0.000 0.269 44 P C -0.832 176.582 177.300 0.190 0.000 1.215 44 P CA -0.262 62.874 63.100 0.060 0.000 0.780 44 P CB 0.358 32.014 31.700 -0.073 0.000 0.898 45 K N 1.440 122.035 120.400 0.325 0.000 2.464 45 K HA 0.425 4.746 4.320 0.002 0.000 0.253 45 K C -1.167 175.725 176.600 0.487 0.000 0.933 45 K CA -1.014 55.500 56.287 0.377 0.000 0.801 45 K CB 1.922 34.598 32.500 0.293 0.000 1.271 45 K HN 0.158 nan 8.250 nan 0.000 0.430 46 V N 5.956 126.079 119.914 0.348 0.000 2.540 46 V HA -0.020 4.102 4.120 0.002 0.000 0.297 46 V C -0.014 176.206 176.094 0.210 0.000 1.024 46 V CA 0.567 62.873 62.300 0.010 0.000 1.105 46 V CB 0.391 32.263 31.823 0.081 0.000 0.938 46 V HN 0.933 nan 8.190 nan 0.000 0.482 47 W N 5.829 127.061 121.300 -0.114 0.000 2.952 47 W HA 0.402 5.063 4.660 0.002 0.000 0.251 47 W C 0.226 176.718 176.519 -0.045 0.000 1.144 47 W CA -0.187 57.122 57.345 -0.060 0.000 1.551 47 W CB 0.595 30.039 29.460 -0.027 0.000 0.978 47 W HN 0.379 nan 8.180 nan 0.000 0.648 48 I N 1.257 121.910 120.570 0.137 0.000 2.610 48 I HA 0.145 4.316 4.170 0.002 0.000 0.289 48 I C -1.226 174.841 176.117 -0.083 0.000 1.163 48 I CA -1.066 60.232 61.300 -0.004 0.000 1.044 48 I CB 1.989 40.047 38.000 0.098 0.000 1.251 48 I HN -0.193 nan 8.210 nan 0.000 0.424 49 Y N 2.745 122.828 120.300 -0.361 0.000 2.446 49 Y HA 0.632 5.183 4.550 0.002 0.000 0.338 49 Y C 0.600 176.208 175.900 -0.487 0.000 1.055 49 Y CA -1.539 56.032 58.100 -0.883 0.000 1.101 49 Y CB 1.522 39.372 38.460 -1.016 0.000 1.221 49 Y HN 0.554 nan 8.280 nan 0.000 0.460 50 S N 2.394 117.913 115.700 -0.301 0.000 3.608 50 S HA -0.266 4.205 4.470 0.002 0.000 0.382 50 S C 0.905 175.468 174.600 -0.063 0.000 0.945 50 S CA 1.126 59.266 58.200 -0.100 0.000 1.256 50 S CB -1.875 61.311 63.200 -0.024 0.000 0.913 50 S HN 1.183 nan 8.310 nan 0.000 0.518 51 T N -0.845 113.740 114.554 0.052 0.000 12.278 51 T HA -0.369 3.982 4.350 0.002 0.000 0.418 51 T C 0.933 175.695 174.700 0.102 0.000 1.446 51 T CA 2.791 65.014 62.100 0.205 0.000 2.394 51 T CB -1.432 67.596 68.868 0.266 0.000 2.852 51 T HN 1.608 nan 8.240 nan 0.000 0.835 52 S N 0.419 116.088 115.700 -0.052 0.000 2.952 52 S HA 0.364 4.835 4.470 0.002 0.000 0.251 52 S C -0.423 174.032 174.600 -0.241 0.000 1.021 52 S CA -0.743 57.390 58.200 -0.111 0.000 1.067 52 S CB 0.392 63.547 63.200 -0.074 0.000 1.002 52 S HN 0.509 nan 8.310 nan 0.000 0.574 53 N N 2.394 120.822 118.700 -0.453 0.000 2.446 53 N HA 0.392 5.133 4.740 0.002 0.000 0.265 53 N C -0.613 174.473 175.510 -0.706 0.000 0.975 53 N CA -0.412 52.222 53.050 -0.692 0.000 0.928 53 N CB 1.660 39.429 38.487 -1.197 0.000 1.160 53 N HN 0.366 nan 8.380 nan 0.000 0.495 54 L N 1.617 122.596 121.223 -0.406 0.000 2.490 54 L HA 0.200 4.541 4.340 0.002 0.000 0.274 54 L C 1.294 178.016 176.870 -0.247 0.000 1.201 54 L CA -0.169 54.480 54.840 -0.317 0.000 0.869 54 L CB 0.211 42.133 42.059 -0.228 0.000 1.123 54 L HN 0.449 nan 8.230 nan 0.000 0.484 55 A N 2.834 125.520 122.820 -0.223 0.000 2.250 55 A HA 0.319 4.640 4.320 0.002 0.000 0.283 55 A C 0.317 177.826 177.584 -0.126 0.000 1.206 55 A CA -0.333 51.680 52.037 -0.040 0.000 0.840 55 A CB 0.677 19.654 19.000 -0.038 0.000 1.220 55 A HN 0.653 nan 8.150 nan 0.000 0.505 56 S N -1.222 114.442 115.700 -0.061 0.000 2.510 56 S HA 0.436 4.907 4.470 0.002 0.000 0.279 56 S C 1.248 175.776 174.600 -0.120 0.000 1.284 56 S CA 0.908 59.068 58.200 -0.067 0.000 1.059 56 S CB -0.259 62.930 63.200 -0.018 0.000 0.901 56 S HN 2.379 nan 8.310 nan 0.000 0.491 57 G N 3.174 111.905 108.800 -0.115 0.000 2.225 57 G HA2 -0.239 3.722 3.960 0.002 0.000 0.254 57 G HA3 -0.239 3.722 3.960 0.002 0.000 0.254 57 G C 0.147 174.927 174.900 -0.200 0.000 0.988 57 G CA 0.053 45.089 45.100 -0.107 0.000 0.625 57 G HN 0.987 nan 8.290 nan 0.000 0.527 58 V N 3.009 122.678 119.914 -0.408 0.000 2.521 58 V HA 0.358 4.479 4.120 0.002 0.000 0.286 58 V C -1.062 174.908 176.094 -0.208 0.000 1.034 58 V CA -0.807 61.117 62.300 -0.627 0.000 1.045 58 V CB 0.929 32.147 31.823 -1.008 0.000 0.974 58 V HN 0.209 nan 8.190 nan 0.000 0.480 59 P HA 0.126 nan 4.420 nan 0.000 0.268 59 P C 0.646 178.026 177.300 0.134 0.000 1.205 59 P CA -0.019 63.166 63.100 0.143 0.000 0.771 59 P CB 0.714 32.585 31.700 0.285 0.000 0.858 60 A N 4.023 126.875 122.820 0.053 0.000 2.076 60 A HA -0.238 4.084 4.320 0.002 0.000 0.220 60 A C 1.923 179.512 177.584 0.009 0.000 1.160 60 A CA 1.566 53.613 52.037 0.018 0.000 0.653 60 A CB -0.841 18.156 19.000 -0.006 0.000 0.801 60 A HN 0.696 nan 8.150 nan 0.000 0.455 61 R N -1.974 118.524 120.500 -0.004 0.000 2.189 61 R HA 0.077 4.418 4.340 0.002 0.000 0.223 61 R C -0.098 176.092 176.300 -0.184 0.000 1.092 61 R CA 0.366 56.397 56.100 -0.116 0.000 0.989 61 R CB -0.513 29.673 30.300 -0.190 0.000 0.876 61 R HN 0.349 nan 8.270 nan 0.000 0.457 62 F N 1.311 121.254 119.950 -0.011 0.000 2.382 62 F HA 0.286 4.814 4.527 0.002 0.000 0.331 62 F C 0.686 176.438 175.800 -0.079 0.000 1.121 62 F CA 0.250 58.241 58.000 -0.015 0.000 1.183 62 F CB 1.537 40.579 39.000 0.070 0.000 1.207 62 F HN 0.050 nan 8.300 nan 0.000 0.555 63 S N 1.139 116.894 115.700 0.093 0.000 2.542 63 S HA 0.736 5.207 4.470 0.002 0.000 0.276 63 S C -0.905 173.651 174.600 -0.072 0.000 1.148 63 S CA -0.413 57.776 58.200 -0.019 0.000 0.886 63 S CB 1.186 64.356 63.200 -0.051 0.000 1.109 63 S HN 1.044 nan 8.310 nan 0.000 0.458 64 G N 1.113 109.861 108.800 -0.087 0.000 2.600 64 G HA2 0.879 4.840 3.960 0.002 0.000 0.303 64 G HA3 0.879 4.840 3.960 0.002 0.000 0.303 64 G C -0.500 174.375 174.900 -0.042 0.000 1.253 64 G CA -0.238 44.802 45.100 -0.099 0.000 0.974 64 G HN 1.937 nan 8.290 nan 0.000 0.483 65 S N -1.922 113.784 115.700 0.009 0.000 2.660 65 S HA 0.855 5.326 4.470 0.002 0.000 0.264 65 S C -0.266 174.341 174.600 0.011 0.000 1.131 65 S CA 0.520 58.721 58.200 0.002 0.000 0.846 65 S CB 1.151 64.326 63.200 -0.041 0.000 1.151 65 S HN 2.800 nan 8.310 nan 0.000 0.486 66 G N -0.239 108.496 108.800 -0.107 0.000 2.406 66 G HA2 0.476 4.437 3.960 0.002 0.000 0.680 66 G HA3 0.476 4.437 3.960 0.002 0.000 0.680 66 G C -0.564 173.980 174.900 -0.594 0.000 1.338 66 G CA 0.291 45.187 45.100 -0.340 0.000 0.941 66 G HN 2.079 nan 8.290 nan 0.000 0.633 67 S N -1.096 114.120 115.700 -0.808 0.000 2.615 67 S HA 0.878 5.349 4.470 0.002 0.000 0.268 67 S C 1.138 175.506 174.600 -0.386 0.000 1.146 67 S CA 1.278 59.143 58.200 -0.558 0.000 0.818 67 S CB 0.917 63.998 63.200 -0.200 0.000 1.111 67 S HN 3.038 nan 8.310 nan 0.000 0.465 68 G N 1.852 110.617 108.800 -0.058 0.000 2.675 68 G HA2 -0.294 3.667 3.960 0.002 0.000 0.312 68 G HA3 -0.294 3.667 3.960 0.002 0.000 0.312 68 G C 0.834 175.835 174.900 0.169 0.000 1.186 68 G CA 1.258 46.383 45.100 0.042 0.000 0.965 68 G HN 1.640 nan 8.290 nan 0.000 0.548 69 T N 0.526 115.144 114.554 0.107 0.000 3.084 69 T HA 0.577 4.929 4.350 0.002 0.000 0.270 69 T C 0.087 174.905 174.700 0.196 0.000 1.008 69 T CA 1.272 63.484 62.100 0.187 0.000 0.900 69 T CB -0.267 68.665 68.868 0.106 0.000 1.084 69 T HN 0.735 nan 8.240 nan 0.000 0.538 70 S N 1.093 116.817 115.700 0.041 0.000 2.647 70 S HA 0.700 5.172 4.470 0.002 0.000 0.300 70 S C -1.782 172.698 174.600 -0.200 0.000 1.129 70 S CA -0.525 57.695 58.200 0.034 0.000 1.029 70 S CB 0.974 64.165 63.200 -0.015 0.000 1.007 70 S HN 0.317 nan 8.310 nan 0.000 0.484 71 Y N 0.945 121.337 120.300 0.154 0.000 2.545 71 Y HA 0.730 5.281 4.550 0.002 0.000 0.348 71 Y C 0.326 176.419 175.900 0.322 0.000 1.002 71 Y CA -0.870 57.370 58.100 0.232 0.000 1.039 71 Y CB 2.159 40.791 38.460 0.287 0.000 1.271 71 Y HN 0.682 nan 8.280 nan 0.000 0.467 72 S N 1.781 117.707 115.700 0.377 0.000 2.533 72 S HA 0.696 5.167 4.470 0.002 0.000 0.271 72 S C -1.864 172.647 174.600 -0.148 0.000 1.143 72 S CA -0.875 57.434 58.200 0.182 0.000 0.891 72 S CB 1.535 64.774 63.200 0.065 0.000 1.105 72 S HN 0.791 nan 8.310 nan 0.000 0.468 73 L N 1.672 122.573 121.223 -0.537 0.000 2.331 73 L HA 0.847 5.188 4.340 0.002 0.000 0.275 73 L C -1.039 175.618 176.870 -0.355 0.000 1.022 73 L CA -0.069 54.347 54.840 -0.706 0.000 0.812 73 L CB 2.045 43.300 42.059 -1.340 0.000 1.257 73 L HN 0.957 nan 8.230 nan 0.000 0.435 74 T N 4.985 119.402 114.554 -0.228 0.000 2.916 74 T HA 0.536 4.887 4.350 0.002 0.000 0.298 74 T C -0.629 173.957 174.700 -0.189 0.000 1.031 74 T CA -0.322 61.671 62.100 -0.179 0.000 0.993 74 T CB 1.482 70.268 68.868 -0.136 0.000 1.045 74 T HN 0.357 nan 8.240 nan 0.000 0.454 75 I N 2.092 122.510 120.570 -0.254 0.000 2.378 75 I HA 0.300 4.471 4.170 0.002 0.000 0.291 75 I C 1.293 177.247 176.117 -0.271 0.000 0.992 75 I CA -0.599 60.464 61.300 -0.396 0.000 1.154 75 I CB 1.879 39.598 38.000 -0.468 0.000 1.315 75 I HN 0.600 nan 8.210 nan 0.000 0.448 76 S N 3.702 119.247 115.700 -0.259 0.000 2.380 76 S HA -0.123 4.348 4.470 0.002 0.000 0.217 76 S C 0.805 175.315 174.600 -0.150 0.000 1.036 76 S CA 1.637 59.736 58.200 -0.169 0.000 1.050 76 S CB -0.032 63.081 63.200 -0.144 0.000 1.016 76 S HN 0.847 nan 8.310 nan 0.000 0.419 77 S N 0.643 116.248 115.700 -0.158 0.000 2.659 77 S HA 0.608 5.079 4.470 0.002 0.000 0.312 77 S C -0.522 173.994 174.600 -0.139 0.000 1.114 77 S CA -0.871 57.257 58.200 -0.121 0.000 1.063 77 S CB 1.183 64.331 63.200 -0.087 0.000 0.996 77 S HN 0.231 nan 8.310 nan 0.000 0.478 78 M N 3.199 122.724 119.600 -0.124 0.000 2.235 78 M HA 0.260 4.741 4.480 0.002 0.000 0.316 78 M C -0.086 176.174 176.300 -0.067 0.000 1.035 78 M CA 1.371 56.608 55.300 -0.106 0.000 1.084 78 M CB -0.170 32.388 32.600 -0.072 0.000 1.529 78 M HN 0.798 nan 8.290 nan 0.000 0.440 79 E N 1.734 121.913 120.200 -0.035 0.000 2.429 79 E HA 0.490 4.841 4.350 0.002 0.000 0.276 79 E C 0.194 176.805 176.600 0.019 0.000 0.953 79 E CA -0.057 56.341 56.400 -0.004 0.000 0.787 79 E CB 1.489 31.199 29.700 0.017 0.000 1.307 79 E HN 0.767 nan 8.360 nan 0.000 0.458 80 A N 1.399 124.227 122.820 0.013 0.000 1.873 80 A HA -0.259 4.062 4.320 0.002 0.000 0.218 80 A C 1.726 179.332 177.584 0.037 0.000 1.193 80 A CA 2.343 54.386 52.037 0.009 0.000 0.629 80 A CB -0.773 18.224 19.000 -0.005 0.000 0.826 80 A HN 0.734 nan 8.150 nan 0.000 0.447 81 E N -0.486 119.750 120.200 0.061 0.000 2.333 81 E HA -0.193 4.158 4.350 0.002 0.000 0.198 81 E C 0.187 176.870 176.600 0.138 0.000 1.007 81 E CA 1.193 57.646 56.400 0.088 0.000 0.845 81 E CB -0.438 29.326 29.700 0.107 0.000 0.766 81 E HN 0.486 nan 8.360 nan 0.000 0.507 82 D N 1.407 121.916 120.400 0.181 0.000 2.363 82 D HA 0.102 4.743 4.640 0.002 0.000 0.226 82 D C -0.022 176.434 176.300 0.261 0.000 1.020 82 D CA 0.515 54.702 54.000 0.311 0.000 0.892 82 D CB 0.238 41.203 40.800 0.276 0.000 0.900 82 D HN 0.303 nan 8.370 nan 0.000 0.531 83 A N 0.587 123.491 122.820 0.140 0.000 2.350 83 A HA 0.630 4.951 4.320 0.002 0.000 0.293 83 A C 0.337 177.966 177.584 0.075 0.000 1.231 83 A CA 0.181 52.285 52.037 0.112 0.000 0.883 83 A CB 0.040 19.073 19.000 0.053 0.000 1.133 83 A HN 0.179 nan 8.150 nan 0.000 0.533 84 A N 1.995 124.880 122.820 0.108 0.000 2.361 84 A HA 0.686 5.007 4.320 0.002 0.000 0.297 84 A C -0.258 177.291 177.584 -0.058 0.000 1.036 84 A CA -0.392 51.612 52.037 -0.053 0.000 0.589 84 A CB -0.137 18.710 19.000 -0.255 0.000 1.418 84 A HN 0.983 nan 8.150 nan 0.000 0.539 85 S N -0.537 115.040 115.700 -0.205 0.000 2.585 85 S HA 0.713 5.185 4.470 0.002 0.000 0.277 85 S C -1.549 172.802 174.600 -0.417 0.000 1.241 85 S CA 0.099 58.172 58.200 -0.211 0.000 1.041 85 S CB 0.378 63.464 63.200 -0.190 0.000 0.987 85 S HN 0.437 nan 8.310 nan 0.000 0.512 86 Y N 1.335 121.495 120.300 -0.234 0.000 2.346 86 Y HA 0.527 5.078 4.550 0.002 0.000 0.332 86 Y C -0.754 175.135 175.900 -0.018 0.000 0.985 86 Y CA -0.808 57.310 58.100 0.030 0.000 1.112 86 Y CB 0.857 39.423 38.460 0.175 0.000 1.170 86 Y HN 0.523 nan 8.280 nan 0.000 0.447 87 F N 2.086 122.279 119.950 0.405 0.000 2.507 87 F HA 0.704 5.232 4.527 0.002 0.000 0.327 87 F C 0.100 175.965 175.800 0.108 0.000 1.068 87 F CA -1.239 56.921 58.000 0.266 0.000 0.965 87 F CB 1.306 40.452 39.000 0.242 0.000 1.192 87 F HN 0.499 nan 8.300 nan 0.000 0.476 88 c N 2.106 120.657 118.600 -0.082 0.000 2.493 88 c HA 0.931 5.502 4.570 0.002 0.000 0.326 88 c C -0.849 173.144 174.090 -0.161 0.000 1.200 88 c CA -1.010 54.942 56.329 -0.628 0.000 1.739 88 c CB 0.908 42.647 42.510 -1.285 0.000 2.300 88 c HN 0.840 nan 8.230 nan 0.000 0.500 89 L N 2.660 123.786 121.223 -0.161 0.000 2.401 89 L HA 0.787 5.128 4.340 0.002 0.000 0.266 89 L C -0.832 175.935 176.870 -0.172 0.000 0.991 89 L CA -0.227 54.467 54.840 -0.244 0.000 0.818 89 L CB 2.184 44.045 42.059 -0.331 0.000 1.321 89 L HN 0.993 nan 8.230 nan 0.000 0.413 90 Q N 4.270 123.944 119.800 -0.210 0.000 2.310 90 Q HA 0.530 4.872 4.340 0.002 0.000 0.270 90 Q C -1.549 174.361 176.000 -0.150 0.000 1.025 90 Q CA -0.526 55.187 55.803 -0.150 0.000 0.772 90 Q CB 1.395 30.032 28.738 -0.168 0.000 1.253 90 Q HN 0.703 nan 8.270 nan 0.000 0.450 91 W N 2.820 123.829 121.300 -0.486 0.000 1.505 91 W HA 0.498 5.159 4.660 0.002 0.000 0.300 91 W C -0.822 175.309 176.519 -0.647 0.000 0.826 91 W CA -0.790 56.004 57.345 -0.918 0.000 2.485 91 W CB -0.130 28.285 29.460 -1.741 0.000 2.163 91 W HN 0.676 nan 8.180 nan 0.000 0.518 92 S N 0.962 116.433 115.700 -0.382 0.000 2.539 92 S HA 0.370 4.841 4.470 0.002 0.000 0.221 92 S C -0.064 174.431 174.600 -0.176 0.000 0.987 92 S CA 0.183 58.176 58.200 -0.346 0.000 0.929 92 S CB 0.063 63.213 63.200 -0.084 0.000 0.832 92 S HN 0.173 nan 8.310 nan 0.000 0.492 93 S N 0.329 115.960 115.700 -0.115 0.000 2.548 93 S HA 0.467 4.939 4.470 0.002 0.000 0.278 93 S C -1.526 173.083 174.600 0.016 0.000 1.150 93 S CA -0.632 57.563 58.200 -0.008 0.000 0.907 93 S CB 0.769 63.981 63.200 0.020 0.000 1.108 93 S HN 0.280 nan 8.310 nan 0.000 0.459 94 F N 4.067 124.071 119.950 0.090 0.000 2.396 94 F HA 0.489 5.017 4.527 0.002 0.000 0.343 94 F C -1.282 174.517 175.800 -0.002 0.000 1.104 94 F CA -1.087 56.918 58.000 0.008 0.000 1.161 94 F CB 0.685 39.639 39.000 -0.077 0.000 1.146 94 F HN 0.320 nan 8.300 nan 0.000 0.522 95 P HA 0.188 nan 4.420 nan 0.000 0.280 95 P C -1.437 175.904 177.300 0.070 0.000 1.272 95 P CA -0.474 62.701 63.100 0.125 0.000 0.819 95 P CB 0.700 32.456 31.700 0.095 0.000 1.122 96 Y N 0.161 120.387 120.300 -0.123 0.000 2.442 96 Y HA 0.347 4.899 4.550 0.002 0.000 0.330 96 Y C 1.369 177.185 175.900 -0.139 0.000 1.129 96 Y CA -0.485 57.495 58.100 -0.199 0.000 1.365 96 Y CB -0.253 38.045 38.460 -0.270 0.000 1.233 96 Y HN 0.291 nan 8.280 nan 0.000 0.529 97 T N 0.864 115.409 114.554 -0.015 0.000 2.886 97 T HA 0.735 5.086 4.350 0.002 0.000 0.292 97 T C -0.685 173.953 174.700 -0.104 0.000 1.012 97 T CA -0.803 61.300 62.100 0.005 0.000 0.982 97 T CB 0.998 69.896 68.868 0.051 0.000 1.018 97 T HN 0.170 nan 8.240 nan 0.000 0.451 98 F N 0.983 120.925 119.950 -0.013 0.000 2.364 98 F HA 0.751 5.280 4.527 0.002 0.000 0.316 98 F C 1.384 177.205 175.800 0.035 0.000 1.133 98 F CA -0.308 57.684 58.000 -0.013 0.000 1.051 98 F CB 0.760 39.715 39.000 -0.074 0.000 1.342 98 F HN 0.968 nan 8.300 nan 0.000 0.507 99 G N -0.866 108.126 108.800 0.319 0.000 2.471 99 G HA2 0.437 4.399 3.960 0.002 0.000 0.332 99 G HA3 0.437 4.399 3.960 0.002 0.000 0.332 99 G C 0.778 175.879 174.900 0.336 0.000 1.176 99 G CA -0.388 44.849 45.100 0.230 0.000 0.949 99 G HN 0.867 nan 8.290 nan 0.000 0.488 100 G N -0.972 107.964 108.800 0.227 0.000 2.462 100 G HA2 0.405 4.366 3.960 0.002 0.000 0.220 100 G HA3 0.405 4.366 3.960 0.002 0.000 0.220 100 G C 1.064 176.088 174.900 0.208 0.000 1.121 100 G CA 1.149 46.383 45.100 0.224 0.000 0.758 100 G HN 2.074 nan 8.290 nan 0.000 0.559 101 G N -2.690 106.130 108.800 0.033 0.000 2.619 101 G HA2 0.260 4.222 3.960 0.002 0.000 0.686 101 G HA3 0.260 4.222 3.960 0.002 0.000 0.686 101 G C -0.692 174.090 174.900 -0.195 0.000 1.256 101 G CA -0.320 44.505 45.100 -0.459 0.000 0.826 101 G HN 0.693 nan 8.290 nan 0.000 0.619 102 T N 1.182 115.628 114.554 -0.180 0.000 2.937 102 T HA 0.541 4.893 4.350 0.002 0.000 0.297 102 T C 0.021 174.723 174.700 0.002 0.000 0.991 102 T CA -0.596 61.495 62.100 -0.015 0.000 0.990 102 T CB 1.706 70.626 68.868 0.088 0.000 0.991 102 T HN 0.707 nan 8.240 nan 0.000 0.440 103 K N 3.376 123.778 120.400 0.002 0.000 2.143 103 K HA 0.655 4.976 4.320 0.002 0.000 0.272 103 K C -1.049 175.596 176.600 0.074 0.000 1.001 103 K CA -0.721 55.586 56.287 0.033 0.000 0.915 103 K CB 0.682 33.191 32.500 0.015 0.000 1.047 103 K HN 0.480 nan 8.250 nan 0.000 0.458 104 L N 3.876 125.165 121.223 0.111 0.000 2.372 104 L HA 0.364 4.705 4.340 0.002 0.000 0.274 104 L C -0.651 176.277 176.870 0.097 0.000 0.988 104 L CA -0.624 54.275 54.840 0.099 0.000 0.833 104 L CB 1.916 44.042 42.059 0.112 0.000 1.236 104 L HN 0.696 nan 8.230 nan 0.000 0.410 105 E N 3.261 123.520 120.200 0.098 0.000 2.204 105 E HA 0.360 4.711 4.350 0.002 0.000 0.276 105 E C -0.918 175.748 176.600 0.109 0.000 0.974 105 E CA -0.826 55.647 56.400 0.122 0.000 0.815 105 E CB 2.862 32.676 29.700 0.190 0.000 1.119 105 E HN 0.281 nan 8.360 nan 0.000 0.393 106 L N 3.742 125.014 121.223 0.081 0.000 2.261 106 L HA 0.242 4.584 4.340 0.002 0.000 0.289 106 L C -0.320 176.550 176.870 0.001 0.000 1.059 106 L CA -0.052 54.805 54.840 0.029 0.000 0.816 106 L CB 0.205 42.255 42.059 -0.015 0.000 1.191 106 L HN 0.498 nan 8.230 nan 0.000 0.431 107 K N 4.694 125.102 120.400 0.015 0.000 2.448 107 K HA 0.133 4.454 4.320 0.002 0.000 0.278 107 K C -0.119 176.312 176.600 -0.281 0.000 1.009 107 K CA 0.111 56.369 56.287 -0.048 0.000 0.995 107 K CB 0.778 33.305 32.500 0.045 0.000 0.917 107 K HN 0.665 nan 8.250 nan 0.000 0.481 108 R N 0.771 120.884 120.500 -0.646 0.000 2.906 108 R HA 0.619 4.960 4.340 0.002 0.000 0.258 108 R C -1.394 174.699 176.300 -0.345 0.000 1.156 108 R CA -0.955 54.856 56.100 -0.481 0.000 0.996 108 R CB 0.427 30.412 30.300 -0.524 0.000 1.259 108 R HN 0.434 nan 8.270 nan 0.000 0.462 109 A N 0.864 123.583 122.820 -0.168 0.000 2.425 109 A HA 0.273 4.594 4.320 0.002 0.000 0.249 109 A C -0.667 176.958 177.584 0.068 0.000 1.084 109 A CA -0.281 51.739 52.037 -0.028 0.000 0.781 109 A CB -0.259 18.738 19.000 -0.005 0.000 1.019 109 A HN 0.640 nan 8.150 nan 0.000 0.490 110 D N -0.022 120.482 120.400 0.173 0.000 2.478 110 D HA 0.305 4.946 4.640 0.002 0.000 0.234 110 D C -0.205 176.248 176.300 0.255 0.000 1.154 110 D CA 0.782 54.957 54.000 0.293 0.000 0.874 110 D CB 1.025 41.952 40.800 0.211 0.000 1.198 110 D HN 0.400 nan 8.370 nan 0.000 0.455 111 V N 0.285 120.411 119.914 0.353 0.000 2.932 111 V HA 0.651 4.772 4.120 0.002 0.000 0.307 111 V C -1.311 174.975 176.094 0.319 0.000 1.147 111 V CA -0.685 61.777 62.300 0.271 0.000 0.951 111 V CB 1.953 33.908 31.823 0.220 0.000 1.031 111 V HN 0.657 nan 8.190 nan 0.000 0.426 112 A N 7.980 130.938 122.820 0.230 0.000 2.310 112 A HA 0.904 5.225 4.320 0.002 0.000 0.299 112 A C -2.555 175.094 177.584 0.108 0.000 1.147 112 A CA -1.565 50.587 52.037 0.192 0.000 0.818 112 A CB 0.690 19.781 19.000 0.151 0.000 1.096 112 A HN 0.735 nan 8.150 nan 0.000 0.495 113 P HA 0.180 nan 4.420 nan 0.000 0.271 113 P C -0.500 176.812 177.300 0.021 0.000 1.218 113 P CA 0.137 63.241 63.100 0.006 0.000 0.780 113 P CB 0.729 32.253 31.700 -0.294 0.000 0.901 114 T N 2.156 116.749 114.554 0.064 0.000 2.801 114 T HA 0.305 4.657 4.350 0.002 0.000 0.306 114 T C 0.087 174.820 174.700 0.054 0.000 1.020 114 T CA -0.337 61.795 62.100 0.053 0.000 0.948 114 T CB 0.217 69.127 68.868 0.070 0.000 0.962 114 T HN 0.083 nan 8.240 nan 0.000 0.465 115 V N 3.454 123.376 119.914 0.014 0.000 2.481 115 V HA 0.619 4.740 4.120 0.002 0.000 0.286 115 V C 0.281 176.381 176.094 0.010 0.000 1.042 115 V CA -0.614 61.688 62.300 0.004 0.000 0.928 115 V CB 1.664 33.448 31.823 -0.065 0.000 0.986 115 V HN 0.869 nan 8.190 nan 0.000 0.462 116 S N 3.974 119.699 115.700 0.043 0.000 2.570 116 S HA 0.758 5.229 4.470 0.002 0.000 0.286 116 S C -0.689 173.805 174.600 -0.175 0.000 1.099 116 S CA -0.479 57.685 58.200 -0.060 0.000 0.913 116 S CB 2.138 65.409 63.200 0.119 0.000 1.085 116 S HN 0.694 nan 8.310 nan 0.000 0.480 117 I N 1.731 122.030 120.570 -0.452 0.000 2.689 117 I HA 0.703 4.874 4.170 0.002 0.000 0.299 117 I C -2.040 173.631 176.117 -0.742 0.000 1.059 117 I CA -1.090 60.029 61.300 -0.303 0.000 1.055 117 I CB 1.386 39.385 38.000 -0.002 0.000 1.243 117 I HN 0.612 nan 8.210 nan 0.000 0.425 118 F N 6.524 126.426 119.950 -0.080 0.000 2.573 118 F HA 0.532 5.060 4.527 0.002 0.000 0.316 118 F C -2.332 173.292 175.800 -0.293 0.000 1.148 118 F CA -1.747 56.123 58.000 -0.216 0.000 0.940 118 F CB 1.697 40.582 39.000 -0.192 0.000 1.214 118 F HN 0.204 nan 8.300 nan 0.000 0.448 119 P HA 0.329 nan 4.420 nan 0.000 0.276 119 P C -2.683 174.494 177.300 -0.204 0.000 1.261 119 P CA -1.517 61.309 63.100 -0.456 0.000 0.800 119 P CB 0.480 31.721 31.700 -0.765 0.000 1.066 120 P HA 0.041 nan 4.420 nan 0.000 0.272 120 P C 0.050 177.257 177.300 -0.155 0.000 1.248 120 P CA 0.172 63.112 63.100 -0.266 0.000 0.799 120 P CB 0.109 31.522 31.700 -0.478 0.000 0.997 121 S N -1.616 114.010 115.700 -0.124 0.000 2.681 121 S HA 0.330 4.801 4.470 0.002 0.000 0.299 121 S C 1.124 175.690 174.600 -0.057 0.000 1.113 121 S CA -0.446 57.709 58.200 -0.074 0.000 1.013 121 S CB 1.127 64.288 63.200 -0.065 0.000 1.076 121 S HN 0.255 nan 8.310 nan 0.000 0.534 122 S N 1.100 116.782 115.700 -0.030 0.000 2.359 122 S HA -0.158 4.313 4.470 0.002 0.000 0.224 122 S C 1.773 176.359 174.600 -0.023 0.000 1.035 122 S CA 1.769 59.959 58.200 -0.015 0.000 1.018 122 S CB -0.681 62.516 63.200 -0.005 0.000 0.876 122 S HN 0.840 nan 8.310 nan 0.000 0.448 123 E N 1.142 121.325 120.200 -0.028 0.000 2.049 123 E HA -0.290 4.061 4.350 0.002 0.000 0.198 123 E C 2.286 178.864 176.600 -0.037 0.000 1.007 123 E CA 1.311 57.694 56.400 -0.029 0.000 0.809 123 E CB -0.311 29.371 29.700 -0.030 0.000 0.749 123 E HN 0.569 nan 8.360 nan 0.000 0.450 124 Q N 0.352 120.118 119.800 -0.055 0.000 2.167 124 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 124 Q C 2.150 178.112 176.000 -0.063 0.000 0.970 124 Q CA 0.652 56.415 55.803 -0.067 0.000 0.855 124 Q CB 0.127 28.808 28.738 -0.096 0.000 0.911 124 Q HN 0.158 nan 8.270 nan 0.000 0.438 125 L N 0.254 121.442 121.223 -0.060 0.000 2.027 125 L HA -0.135 4.206 4.340 0.002 0.000 0.206 125 L C 2.311 179.175 176.870 -0.012 0.000 1.074 125 L CA 1.891 56.709 54.840 -0.035 0.000 0.745 125 L CB -1.193 40.858 42.059 -0.012 0.000 0.898 125 L HN 0.213 nan 8.230 nan 0.000 0.433 126 T N -1.472 113.075 114.554 -0.011 0.000 2.699 126 T HA -0.220 4.131 4.350 0.002 0.000 0.268 126 T C 2.014 176.710 174.700 -0.007 0.000 1.036 126 T CA 1.682 63.779 62.100 -0.005 0.000 1.147 126 T CB -0.328 68.535 68.868 -0.007 0.000 0.862 126 T HN 0.393 nan 8.240 nan 0.000 0.446 127 S N 0.078 115.768 115.700 -0.016 0.000 2.547 127 S HA 0.156 4.627 4.470 0.002 0.000 0.235 127 S C 1.611 176.203 174.600 -0.014 0.000 0.980 127 S CA 1.114 59.304 58.200 -0.017 0.000 0.941 127 S CB -0.733 62.452 63.200 -0.025 0.000 0.763 127 S HN 0.847 nan 8.310 nan 0.000 0.532 128 G N -0.552 108.242 108.800 -0.010 0.000 2.149 128 G HA2 -0.038 3.923 3.960 0.002 0.000 0.235 128 G HA3 -0.038 3.923 3.960 0.002 0.000 0.235 128 G C 0.221 175.114 174.900 -0.011 0.000 1.018 128 G CA -0.046 45.053 45.100 -0.002 0.000 0.728 128 G HN 1.129 nan 8.290 nan 0.000 0.508 129 G N -1.436 107.345 108.800 -0.033 0.000 2.642 129 G HA2 1.003 4.965 3.960 0.002 0.000 0.293 129 G HA3 1.003 4.965 3.960 0.002 0.000 0.293 129 G C -0.643 174.193 174.900 -0.107 0.000 1.341 129 G CA -0.005 45.062 45.100 -0.056 0.000 0.916 129 G HN 1.735 nan 8.290 nan 0.000 0.474 130 A N 0.178 122.907 122.820 -0.152 0.000 2.408 130 A HA 0.791 5.112 4.320 0.002 0.000 0.295 130 A C -0.587 176.819 177.584 -0.296 0.000 1.040 130 A CA -0.482 51.374 52.037 -0.301 0.000 0.707 130 A CB 1.738 20.461 19.000 -0.461 0.000 1.235 130 A HN 0.877 nan 8.150 nan 0.000 0.418 131 S N 0.915 116.433 115.700 -0.305 0.000 2.605 131 S HA 0.569 5.041 4.470 0.002 0.000 0.308 131 S C -0.595 173.855 174.600 -0.251 0.000 1.113 131 S CA -0.397 57.651 58.200 -0.253 0.000 1.049 131 S CB 1.444 64.538 63.200 -0.177 0.000 1.001 131 S HN 0.690 nan 8.310 nan 0.000 0.480 132 V N 4.472 124.233 119.914 -0.255 0.000 2.370 132 V HA 0.490 4.611 4.120 0.002 0.000 0.279 132 V C -0.222 175.863 176.094 -0.015 0.000 1.029 132 V CA -0.566 61.669 62.300 -0.108 0.000 0.870 132 V CB 1.472 33.228 31.823 -0.112 0.000 0.984 132 V HN 0.638 nan 8.190 nan 0.000 0.451 133 V N 4.166 124.140 119.914 0.099 0.000 2.513 133 V HA 0.462 4.584 4.120 0.002 0.000 0.299 133 V C -0.224 175.951 176.094 0.135 0.000 1.035 133 V CA -0.465 61.861 62.300 0.042 0.000 0.889 133 V CB 1.806 33.484 31.823 -0.242 0.000 0.988 133 V HN 0.988 nan 8.190 nan 0.000 0.440 134 c N 6.230 124.881 118.600 0.086 0.000 2.396 134 c HA 0.752 5.323 4.570 0.002 0.000 0.321 134 c C -0.951 173.105 174.090 -0.056 0.000 1.233 134 c CA -0.639 55.691 56.329 0.001 0.000 1.440 134 c CB 0.127 42.597 42.510 -0.068 0.000 2.110 134 c HN 0.674 nan 8.230 nan 0.000 0.473 135 F N 5.684 125.735 119.950 0.167 0.000 2.436 135 F HA 0.682 5.211 4.527 0.002 0.000 0.340 135 F C -0.091 175.733 175.800 0.041 0.000 1.113 135 F CA -1.050 57.014 58.000 0.107 0.000 1.022 135 F CB 1.383 40.482 39.000 0.164 0.000 1.128 135 F HN 0.279 nan 8.300 nan 0.000 0.466 136 L N 4.842 126.195 121.223 0.217 0.000 2.324 136 L HA 0.421 4.762 4.340 0.002 0.000 0.274 136 L C -0.499 176.536 176.870 0.275 0.000 1.012 136 L CA -0.328 54.567 54.840 0.092 0.000 0.859 136 L CB 0.522 42.481 42.059 -0.167 0.000 1.224 136 L HN 0.421 nan 8.230 nan 0.000 0.429 137 N N 3.041 121.883 118.700 0.237 0.000 2.487 137 N HA 0.328 5.069 4.740 0.002 0.000 0.292 137 N C -0.303 175.361 175.510 0.258 0.000 1.108 137 N CA -0.591 52.594 53.050 0.225 0.000 0.956 137 N CB 1.018 39.571 38.487 0.111 0.000 1.176 137 N HN 0.406 nan 8.380 nan 0.000 0.484 138 N N 0.415 119.207 118.700 0.153 0.000 2.667 138 N HA -0.216 4.525 4.740 0.002 0.000 0.263 138 N C -0.962 174.656 175.510 0.180 0.000 1.038 138 N CA 0.798 53.903 53.050 0.092 0.000 0.749 138 N CB -1.704 36.828 38.487 0.074 0.000 0.892 138 N HN 0.479 nan 8.380 nan 0.000 0.546 139 F N -1.704 118.305 119.950 0.099 0.000 2.618 139 F HA 0.866 5.394 4.527 0.002 0.000 0.332 139 F C -0.470 175.487 175.800 0.263 0.000 1.061 139 F CA -1.508 56.531 58.000 0.065 0.000 0.974 139 F CB 1.381 40.254 39.000 -0.211 0.000 1.310 139 F HN 0.038 nan 8.300 nan 0.000 0.491 140 Y N 0.863 121.377 120.300 0.356 0.000 2.465 140 Y HA 0.476 5.027 4.550 0.002 0.000 0.323 140 Y C -3.056 173.162 175.900 0.529 0.000 1.191 140 Y CA -2.300 56.032 58.100 0.387 0.000 1.082 140 Y CB 2.113 40.715 38.460 0.236 0.000 1.334 140 Y HN 0.425 nan 8.280 nan 0.000 0.449 141 P HA 0.079 nan 4.420 nan 0.000 0.278 141 P C 0.144 177.355 177.300 -0.148 0.000 1.270 141 P CA 0.137 62.895 63.100 -0.570 0.000 0.800 141 P CB 0.725 32.288 31.700 -0.228 0.000 1.142 142 K N 0.016 120.197 120.400 -0.365 0.000 2.243 142 K HA -0.043 4.278 4.320 0.002 0.000 0.201 142 K C -0.426 176.199 176.600 0.042 0.000 1.051 142 K CA 0.541 56.601 56.287 -0.379 0.000 0.970 142 K CB -0.416 31.497 32.500 -0.979 0.000 0.755 142 K HN 0.480 nan 8.250 nan 0.000 0.465 143 D N 1.542 121.951 120.400 0.015 0.000 2.401 143 D HA 0.162 4.803 4.640 0.002 0.000 0.254 143 D C -0.194 176.235 176.300 0.215 0.000 1.192 143 D CA 0.153 54.201 54.000 0.079 0.000 0.885 143 D CB 0.867 41.669 40.800 0.004 0.000 1.147 143 D HN 0.169 nan 8.370 nan 0.000 0.478 144 I N 0.977 121.683 120.570 0.227 0.000 2.842 144 I HA 0.320 4.491 4.170 0.002 0.000 0.297 144 I C -1.861 174.328 176.117 0.119 0.000 1.380 144 I CA -0.932 60.464 61.300 0.160 0.000 1.018 144 I CB 2.216 40.203 38.000 -0.023 0.000 1.311 144 I HN 0.288 nan 8.210 nan 0.000 0.439 145 N N 4.637 123.364 118.700 0.045 0.000 2.361 145 N HA 0.716 5.457 4.740 0.002 0.000 0.302 145 N C -1.867 173.622 175.510 -0.035 0.000 1.074 145 N CA -0.301 52.770 53.050 0.034 0.000 0.850 145 N CB 2.194 40.696 38.487 0.026 0.000 1.228 145 N HN 0.299 nan 8.380 nan 0.000 0.491 146 V N 2.783 122.677 119.914 -0.033 0.000 2.577 146 V HA 0.467 4.589 4.120 0.002 0.000 0.303 146 V C -0.392 175.648 176.094 -0.089 0.000 1.042 146 V CA -0.770 61.459 62.300 -0.120 0.000 0.872 146 V CB 1.616 33.340 31.823 -0.165 0.000 0.998 146 V HN 0.613 nan 8.190 nan 0.000 0.423 147 K N 3.004 123.311 120.400 -0.156 0.000 2.259 147 K HA 0.566 4.888 4.320 0.002 0.000 0.249 147 K C -1.647 174.839 176.600 -0.191 0.000 0.942 147 K CA -0.585 55.656 56.287 -0.076 0.000 0.816 147 K CB 2.529 35.007 32.500 -0.038 0.000 1.155 147 K HN 0.564 nan 8.250 nan 0.000 0.428 148 W N 1.701 122.996 121.300 -0.009 0.000 2.606 148 W HA 0.402 5.063 4.660 0.002 0.000 0.332 148 W C -0.285 176.219 176.519 -0.024 0.000 1.052 148 W CA -0.499 56.843 57.345 -0.005 0.000 1.223 148 W CB 1.523 30.991 29.460 0.012 0.000 1.383 148 W HN 0.165 nan 8.180 nan 0.000 0.524 149 K N 3.905 124.433 120.400 0.215 0.000 2.471 149 K HA 0.539 4.860 4.320 0.002 0.000 0.252 149 K C -1.109 175.502 176.600 0.018 0.000 0.938 149 K CA -0.747 55.584 56.287 0.073 0.000 0.796 149 K CB 2.044 34.542 32.500 -0.003 0.000 1.161 149 K HN 0.355 nan 8.250 nan 0.000 0.425 150 I N 2.921 123.440 120.570 -0.084 0.000 2.362 150 I HA 0.103 4.274 4.170 0.002 0.000 0.289 150 I C -0.496 175.459 176.117 -0.270 0.000 0.994 150 I CA -0.388 60.732 61.300 -0.300 0.000 1.158 150 I CB 1.464 39.255 38.000 -0.348 0.000 1.315 150 I HN 0.672 nan 8.210 nan 0.000 0.451 151 D N 5.633 125.855 120.400 -0.298 0.000 2.689 151 D HA -0.194 4.447 4.640 0.002 0.000 0.237 151 D C 1.211 177.450 176.300 -0.102 0.000 1.148 151 D CA 1.625 55.528 54.000 -0.161 0.000 0.656 151 D CB -0.853 39.921 40.800 -0.044 0.000 1.050 151 D HN 1.109 nan 8.370 nan 0.000 0.426 152 G N -1.042 107.696 108.800 -0.102 0.000 2.228 152 G HA2 -0.357 3.604 3.960 0.002 0.000 0.270 152 G HA3 -0.357 3.604 3.960 0.002 0.000 0.270 152 G C 0.459 175.330 174.900 -0.048 0.000 0.976 152 G CA 0.846 45.907 45.100 -0.064 0.000 0.636 152 G HN 0.813 nan 8.290 nan 0.000 0.542 153 S N 0.006 115.672 115.700 -0.057 0.000 2.508 153 S HA 0.504 4.975 4.470 0.002 0.000 0.284 153 S C 0.154 174.739 174.600 -0.025 0.000 1.192 153 S CA -0.090 58.086 58.200 -0.039 0.000 1.070 153 S CB 1.283 64.456 63.200 -0.046 0.000 1.004 153 S HN 0.469 nan 8.310 nan 0.000 0.493 154 E N 3.061 123.259 120.200 -0.003 0.000 2.223 154 E HA 0.228 4.579 4.350 0.002 0.000 0.282 154 E C -0.268 176.352 176.600 0.033 0.000 1.046 154 E CA -0.339 56.078 56.400 0.028 0.000 0.857 154 E CB 0.514 30.230 29.700 0.027 0.000 1.055 154 E HN 0.470 nan 8.360 nan 0.000 0.409 155 R N 3.083 123.623 120.500 0.066 0.000 2.387 155 R HA 0.105 4.446 4.340 0.002 0.000 0.314 155 R C 0.476 176.823 176.300 0.079 0.000 0.958 155 R CA -0.306 55.820 56.100 0.043 0.000 0.846 155 R CB 0.803 31.103 30.300 0.001 0.000 1.147 155 R HN 0.602 nan 8.270 nan 0.000 0.447 156 Q N 2.476 122.306 119.800 0.049 0.000 2.189 156 Q HA 0.124 4.465 4.340 0.002 0.000 0.223 156 Q C -0.745 175.272 176.000 0.028 0.000 0.828 156 Q CA 0.201 56.042 55.803 0.063 0.000 0.967 156 Q CB 0.459 29.236 28.738 0.064 0.000 1.139 156 Q HN 0.549 nan 8.270 nan 0.000 0.497 157 N N 0.795 119.494 118.700 -0.001 0.000 2.426 157 N HA 0.424 5.165 4.740 0.002 0.000 0.275 157 N C -0.238 175.243 175.510 -0.048 0.000 1.019 157 N CA 0.209 53.250 53.050 -0.014 0.000 0.941 157 N CB 1.169 39.650 38.487 -0.010 0.000 1.123 157 N HN 0.382 nan 8.380 nan 0.000 0.486 158 G N 0.898 109.670 108.800 -0.046 0.000 2.167 158 G HA2 -0.207 3.755 3.960 0.002 0.000 0.194 158 G HA3 -0.207 3.755 3.960 0.002 0.000 0.194 158 G C -0.484 174.347 174.900 -0.116 0.000 1.027 158 G CA -0.596 44.458 45.100 -0.076 0.000 0.717 158 G HN 0.426 nan 8.290 nan 0.000 0.501 159 V N 0.611 120.485 119.914 -0.065 0.000 2.357 159 V HA 0.679 4.800 4.120 0.002 0.000 0.284 159 V C 0.117 176.224 176.094 0.022 0.000 1.018 159 V CA -0.886 61.386 62.300 -0.047 0.000 0.841 159 V CB 1.668 33.520 31.823 0.047 0.000 0.991 159 V HN 0.338 nan 8.190 nan 0.000 0.437 160 L N 6.199 127.434 121.223 0.020 0.000 2.295 160 L HA 0.571 4.912 4.340 0.002 0.000 0.281 160 L C -0.115 176.805 176.870 0.083 0.000 1.018 160 L CA 0.157 55.028 54.840 0.052 0.000 0.841 160 L CB 0.830 42.905 42.059 0.026 0.000 1.218 160 L HN 0.572 nan 8.230 nan 0.000 0.424 161 N N 2.429 121.198 118.700 0.115 0.000 2.456 161 N HA 0.506 5.248 4.740 0.002 0.000 0.296 161 N C -0.990 174.606 175.510 0.143 0.000 1.102 161 N CA -0.345 52.755 53.050 0.084 0.000 0.924 161 N CB 2.018 40.563 38.487 0.096 0.000 1.186 161 N HN 0.446 nan 8.380 nan 0.000 0.492 162 S N 1.092 116.824 115.700 0.053 0.000 2.614 162 S HA 0.438 4.910 4.470 0.002 0.000 0.275 162 S C -1.555 173.130 174.600 0.142 0.000 1.161 162 S CA -0.766 57.547 58.200 0.188 0.000 0.969 162 S CB 0.644 63.928 63.200 0.139 0.000 1.059 162 S HN 0.419 nan 8.310 nan 0.000 0.482 163 W N 3.058 124.424 121.300 0.110 0.000 2.516 163 W HA 0.393 5.054 4.660 0.002 0.000 0.343 163 W C 0.944 177.528 176.519 0.108 0.000 1.094 163 W CA -0.668 56.750 57.345 0.123 0.000 1.250 163 W CB 1.961 31.480 29.460 0.099 0.000 1.308 163 W HN 0.806 nan 8.180 nan 0.000 0.588 164 T N -1.521 113.242 114.554 0.347 0.000 2.891 164 T HA 0.307 4.658 4.350 0.002 0.000 0.294 164 T C -0.226 174.633 174.700 0.265 0.000 1.065 164 T CA -0.572 61.655 62.100 0.213 0.000 0.936 164 T CB 1.325 70.258 68.868 0.108 0.000 1.415 164 T HN 0.191 nan 8.240 nan 0.000 0.572 165 D N 0.010 120.493 120.400 0.138 0.000 2.384 165 D HA 0.218 4.859 4.640 0.002 0.000 0.250 165 D C -0.222 176.016 176.300 -0.104 0.000 1.029 165 D CA -0.502 53.561 54.000 0.106 0.000 0.990 165 D CB 1.466 42.297 40.800 0.051 0.000 1.175 165 D HN 0.666 nan 8.370 nan 0.000 0.532 166 Q N 1.358 120.989 119.800 -0.281 0.000 2.264 166 Q HA -0.076 4.265 4.340 0.002 0.000 0.296 166 Q C -0.163 175.663 176.000 -0.291 0.000 1.103 166 Q CA 0.205 55.644 55.803 -0.605 0.000 0.967 166 Q CB 0.380 28.876 28.738 -0.404 0.000 1.090 166 Q HN 0.258 nan 8.270 nan 0.000 0.379 167 D N 1.993 122.224 120.400 -0.280 0.000 2.488 167 D HA -0.076 4.565 4.640 0.002 0.000 0.238 167 D C 0.557 176.788 176.300 -0.115 0.000 1.138 167 D CA 0.595 54.504 54.000 -0.151 0.000 0.873 167 D CB 1.002 41.724 40.800 -0.129 0.000 1.183 167 D HN 0.726 nan 8.370 nan 0.000 0.458 168 S N 2.956 118.612 115.700 -0.073 0.000 2.527 168 S HA -0.045 4.427 4.470 0.002 0.000 0.222 168 S C 1.295 175.870 174.600 -0.042 0.000 0.985 168 S CA 0.375 58.545 58.200 -0.050 0.000 0.921 168 S CB 0.287 63.469 63.200 -0.030 0.000 0.772 168 S HN 0.328 nan 8.310 nan 0.000 0.529 169 K N 1.725 122.097 120.400 -0.046 0.000 2.202 169 K HA 0.148 4.469 4.320 0.002 0.000 0.201 169 K C 0.888 177.463 176.600 -0.042 0.000 1.051 169 K CA 1.264 57.530 56.287 -0.036 0.000 0.977 169 K CB 0.035 32.517 32.500 -0.030 0.000 0.792 169 K HN 0.677 nan 8.250 nan 0.000 0.469 170 D N -2.524 117.841 120.400 -0.057 0.000 2.525 170 D HA 0.162 4.804 4.640 0.002 0.000 0.231 170 D C -0.398 175.848 176.300 -0.090 0.000 1.216 170 D CA -0.180 53.784 54.000 -0.059 0.000 0.813 170 D CB 0.560 41.336 40.800 -0.040 0.000 1.108 170 D HN -0.142 nan 8.370 nan 0.000 0.524 171 S N -0.666 114.965 115.700 -0.115 0.000 3.476 171 S HA -0.206 4.265 4.470 0.002 0.000 0.309 171 S C 0.651 175.148 174.600 -0.172 0.000 1.222 171 S CA 1.165 59.270 58.200 -0.158 0.000 0.922 171 S CB -2.575 60.525 63.200 -0.167 0.000 1.023 171 S HN 0.852 nan 8.310 nan 0.000 0.591 172 T N -1.439 113.021 114.554 -0.156 0.000 2.897 172 T HA 0.748 5.099 4.350 0.002 0.000 0.278 172 T C -0.222 174.275 174.700 -0.339 0.000 0.981 172 T CA -0.546 61.485 62.100 -0.116 0.000 0.973 172 T CB 0.988 69.833 68.868 -0.038 0.000 1.092 172 T HN 0.177 nan 8.240 nan 0.000 0.543 173 Y N -0.948 119.162 120.300 -0.317 0.000 2.598 173 Y HA 0.671 5.223 4.550 0.002 0.000 0.340 173 Y C 0.387 175.921 175.900 -0.610 0.000 1.038 173 Y CA -0.869 56.956 58.100 -0.458 0.000 1.100 173 Y CB 2.661 40.753 38.460 -0.613 0.000 1.281 173 Y HN 0.761 nan 8.280 nan 0.000 0.488 174 S N 1.950 117.590 115.700 -0.100 0.000 2.546 174 S HA 0.593 5.064 4.470 0.002 0.000 0.272 174 S C -1.338 173.330 174.600 0.113 0.000 1.140 174 S CA -0.798 57.439 58.200 0.061 0.000 0.920 174 S CB 1.536 64.755 63.200 0.032 0.000 1.083 174 S HN 0.614 nan 8.310 nan 0.000 0.476 175 M N 2.419 122.132 119.600 0.188 0.000 2.591 175 M HA 0.640 5.121 4.480 0.002 0.000 0.306 175 M C -1.226 175.091 176.300 0.028 0.000 1.190 175 M CA -0.448 54.778 55.300 -0.123 0.000 0.889 175 M CB 2.087 34.411 32.600 -0.460 0.000 1.728 175 M HN 0.640 nan 8.290 nan 0.000 0.458 176 S N 1.956 117.657 115.700 0.001 0.000 2.561 176 S HA 0.600 5.071 4.470 0.002 0.000 0.303 176 S C -1.412 173.224 174.600 0.060 0.000 1.110 176 S CA -0.435 57.884 58.200 0.198 0.000 1.034 176 S CB 1.717 65.106 63.200 0.315 0.000 1.010 176 S HN 0.708 nan 8.310 nan 0.000 0.482 177 S N 2.972 118.732 115.700 0.100 0.000 2.473 177 S HA 0.771 5.242 4.470 0.002 0.000 0.307 177 S C -1.026 173.735 174.600 0.269 0.000 1.094 177 S CA -0.333 57.982 58.200 0.192 0.000 1.070 177 S CB 1.318 64.675 63.200 0.262 0.000 1.019 177 S HN 0.800 nan 8.310 nan 0.000 0.480 178 T N 4.450 119.098 114.554 0.156 0.000 2.881 178 T HA 0.498 4.849 4.350 0.002 0.000 0.290 178 T C -1.343 173.235 174.700 -0.203 0.000 1.000 178 T CA -0.423 61.674 62.100 -0.006 0.000 0.978 178 T CB 1.266 70.115 68.868 -0.033 0.000 0.997 178 T HN 0.485 nan 8.240 nan 0.000 0.443 179 L N 3.480 124.414 121.223 -0.482 0.000 2.313 179 L HA 0.690 5.031 4.340 0.002 0.000 0.283 179 L C -0.496 176.148 176.870 -0.376 0.000 1.013 179 L CA 0.080 54.546 54.840 -0.624 0.000 0.816 179 L CB 1.548 42.874 42.059 -1.221 0.000 1.236 179 L HN 0.627 nan 8.230 nan 0.000 0.419 180 T N 6.319 120.722 114.554 -0.252 0.000 2.786 180 T HA 0.700 5.051 4.350 0.002 0.000 0.283 180 T C -0.349 174.269 174.700 -0.137 0.000 0.992 180 T CA -0.314 61.679 62.100 -0.178 0.000 0.954 180 T CB 0.871 69.665 68.868 -0.123 0.000 0.934 180 T HN 0.438 nan 8.240 nan 0.000 0.440 181 L N 1.861 123.013 121.223 -0.118 0.000 2.283 181 L HA 0.681 5.022 4.340 0.002 0.000 0.259 181 L C 0.686 177.540 176.870 -0.028 0.000 1.027 181 L CA -1.330 53.480 54.840 -0.049 0.000 0.828 181 L CB 1.962 44.025 42.059 0.007 0.000 1.380 181 L HN 0.634 nan 8.230 nan 0.000 0.425 182 T N -3.049 111.515 114.554 0.017 0.000 2.897 182 T HA 0.146 4.498 4.350 0.002 0.000 0.294 182 T C 0.830 175.571 174.700 0.068 0.000 1.004 182 T CA -0.681 61.434 62.100 0.026 0.000 1.106 182 T CB 1.366 70.255 68.868 0.034 0.000 0.949 182 T HN 0.582 nan 8.240 nan 0.000 0.520 183 K N 1.144 121.577 120.400 0.055 0.000 2.173 183 K HA -0.238 4.083 4.320 0.002 0.000 0.207 183 K C 1.510 178.201 176.600 0.151 0.000 1.046 183 K CA 2.038 58.390 56.287 0.108 0.000 0.929 183 K CB -0.496 32.045 32.500 0.067 0.000 0.720 183 K HN 0.892 nan 8.250 nan 0.000 0.453 184 D N 0.758 121.219 120.400 0.101 0.000 2.108 184 D HA -0.189 4.452 4.640 0.002 0.000 0.190 184 D C 1.793 178.166 176.300 0.121 0.000 0.995 184 D CA 1.467 55.520 54.000 0.089 0.000 0.834 184 D CB 0.011 40.847 40.800 0.061 0.000 0.967 184 D HN 0.112 nan 8.370 nan 0.000 0.446 185 E N -1.187 119.101 120.200 0.148 0.000 2.268 185 E HA -0.153 4.198 4.350 0.002 0.000 0.195 185 E C 1.756 178.553 176.600 0.328 0.000 0.995 185 E CA 0.265 56.792 56.400 0.212 0.000 0.836 185 E CB -0.271 29.529 29.700 0.168 0.000 0.763 185 E HN 0.500 nan 8.360 nan 0.000 0.491 186 Y N 1.628 122.023 120.300 0.159 0.000 2.373 186 Y HA -0.070 4.481 4.550 0.002 0.000 0.293 186 Y C 1.592 177.631 175.900 0.233 0.000 1.129 186 Y CA 1.351 59.572 58.100 0.201 0.000 1.226 186 Y CB 0.282 38.779 38.460 0.061 0.000 1.000 186 Y HN 0.023 nan 8.280 nan 0.000 0.549 187 E N -0.559 119.692 120.200 0.084 0.000 2.442 187 E HA 0.002 4.354 4.350 0.002 0.000 0.195 187 E C 1.663 178.226 176.600 -0.063 0.000 1.030 187 E CA 0.039 56.417 56.400 -0.036 0.000 0.869 187 E CB 0.051 29.768 29.700 0.028 0.000 0.857 187 E HN 0.424 nan 8.360 nan 0.000 0.505 188 R N 0.578 121.051 120.500 -0.045 0.000 2.313 188 R HA 0.090 4.432 4.340 0.002 0.000 0.199 188 R C 0.286 176.205 176.300 -0.635 0.000 0.958 188 R CA 0.456 56.402 56.100 -0.257 0.000 1.047 188 R CB 0.217 30.374 30.300 -0.237 0.000 0.955 188 R HN 0.196 nan 8.270 nan 0.000 0.481 189 H N -1.904 117.116 119.070 -0.083 0.000 2.946 189 H HA 0.121 4.678 4.556 0.002 0.000 0.365 189 H C -0.118 175.084 175.328 -0.209 0.000 1.197 189 H CA -0.654 55.294 56.048 -0.167 0.000 1.131 189 H CB 2.016 31.640 29.762 -0.229 0.000 1.849 189 H HN -0.130 nan 8.280 nan 0.000 0.555 190 N N -0.028 118.575 118.700 -0.161 0.000 2.445 190 N HA -0.060 4.681 4.740 0.002 0.000 0.204 190 N C -0.479 174.904 175.510 -0.212 0.000 1.098 190 N CA 0.250 53.217 53.050 -0.138 0.000 0.859 190 N CB 0.785 39.214 38.487 -0.096 0.000 1.249 190 N HN 0.448 nan 8.380 nan 0.000 0.462 191 S N -0.670 114.790 115.700 -0.401 0.000 2.482 191 S HA 0.531 5.002 4.470 0.002 0.000 0.303 191 S C -1.376 172.790 174.600 -0.723 0.000 1.091 191 S CA -0.659 57.297 58.200 -0.407 0.000 1.057 191 S CB 1.031 64.092 63.200 -0.232 0.000 1.031 191 S HN 0.148 nan 8.310 nan 0.000 0.485 192 Y N 0.589 120.626 120.300 -0.438 0.000 2.361 192 Y HA 0.601 5.153 4.550 0.002 0.000 0.337 192 Y C 0.317 176.112 175.900 -0.175 0.000 0.965 192 Y CA -0.638 57.294 58.100 -0.280 0.000 1.091 192 Y CB 2.649 40.886 38.460 -0.371 0.000 1.182 192 Y HN 0.716 nan 8.280 nan 0.000 0.450 193 T N 2.458 117.063 114.554 0.086 0.000 2.881 193 T HA 0.274 4.625 4.350 0.002 0.000 0.290 193 T C -1.338 173.273 174.700 -0.148 0.000 1.000 193 T CA -0.538 61.553 62.100 -0.015 0.000 0.978 193 T CB 1.110 69.942 68.868 -0.060 0.000 0.997 193 T HN 0.761 nan 8.240 nan 0.000 0.443 194 c N 4.247 122.656 118.600 -0.317 0.000 2.239 194 c HA 0.560 5.131 4.570 0.002 0.000 0.325 194 c C 0.216 174.071 174.090 -0.391 0.000 1.231 194 c CA -0.500 55.428 56.329 -0.669 0.000 1.652 194 c CB -1.101 41.012 42.510 -0.661 0.000 2.284 194 c HN 0.973 nan 8.230 nan 0.000 0.499 195 E N 4.218 124.198 120.200 -0.367 0.000 2.129 195 E HA 0.626 4.977 4.350 0.002 0.000 0.268 195 E C -0.665 175.806 176.600 -0.214 0.000 0.900 195 E CA -0.229 56.038 56.400 -0.222 0.000 0.755 195 E CB 1.355 30.965 29.700 -0.151 0.000 1.117 195 E HN 0.875 nan 8.360 nan 0.000 0.410 196 A N 3.700 126.413 122.820 -0.178 0.000 2.303 196 A HA 0.472 4.794 4.320 0.002 0.000 0.320 196 A C -0.475 177.050 177.584 -0.099 0.000 1.192 196 A CA -0.578 51.360 52.037 -0.165 0.000 0.821 196 A CB 1.528 20.402 19.000 -0.210 0.000 1.188 196 A HN 0.540 nan 8.150 nan 0.000 0.492 197 T N 2.816 117.329 114.554 -0.068 0.000 2.821 197 T HA 0.456 4.807 4.350 0.002 0.000 0.307 197 T C -0.585 174.136 174.700 0.035 0.000 1.034 197 T CA 0.131 62.219 62.100 -0.020 0.000 0.953 197 T CB -0.074 68.782 68.868 -0.020 0.000 0.968 197 T HN 0.767 nan 8.240 nan 0.000 0.462 198 H N 1.338 120.364 119.070 -0.073 0.000 2.737 198 H HA 0.490 5.047 4.556 0.002 0.000 0.358 198 H C 1.070 176.391 175.328 -0.011 0.000 1.187 198 H CA -0.945 55.072 56.048 -0.052 0.000 1.221 198 H CB 1.365 31.084 29.762 -0.071 0.000 1.799 198 H HN 0.306 nan 8.280 nan 0.000 0.568 199 K N -0.407 119.571 120.400 -0.703 0.000 2.155 199 K HA -0.063 4.258 4.320 0.002 0.000 0.203 199 K C 1.252 177.725 176.600 -0.212 0.000 1.052 199 K CA 1.414 57.465 56.287 -0.393 0.000 0.948 199 K CB -0.005 32.260 32.500 -0.392 0.000 0.728 199 K HN 0.745 nan 8.250 nan 0.000 0.448 200 T N -1.057 113.396 114.554 -0.168 0.000 3.309 200 T HA -0.028 4.323 4.350 0.002 0.000 0.265 200 T C 0.502 175.230 174.700 0.048 0.000 1.194 200 T CA 0.188 62.321 62.100 0.054 0.000 1.037 200 T CB -0.160 68.854 68.868 0.244 0.000 0.917 200 T HN 0.019 nan 8.240 nan 0.000 0.558 201 S N -0.899 114.807 115.700 0.010 0.000 2.597 201 S HA 0.426 4.897 4.470 0.002 0.000 0.274 201 S C 0.802 175.399 174.600 -0.005 0.000 1.132 201 S CA -0.089 58.119 58.200 0.013 0.000 0.835 201 S CB 1.047 64.263 63.200 0.028 0.000 1.092 201 S HN 0.327 nan 8.310 nan 0.000 0.457 202 T N 0.410 114.962 114.554 -0.004 0.000 3.009 202 T HA 0.204 4.556 4.350 0.002 0.000 0.258 202 T C 1.005 175.700 174.700 -0.009 0.000 1.063 202 T CA 0.783 62.878 62.100 -0.009 0.000 1.139 202 T CB -0.501 68.364 68.868 -0.007 0.000 0.890 202 T HN 0.882 nan 8.240 nan 0.000 0.471 203 S N 2.180 117.876 115.700 -0.007 0.000 2.585 203 S HA 0.600 5.071 4.470 0.002 0.000 0.277 203 S C -3.064 171.528 174.600 -0.013 0.000 1.241 203 S CA -1.598 56.596 58.200 -0.011 0.000 1.041 203 S CB 0.958 64.152 63.200 -0.009 0.000 0.987 203 S HN 0.017 nan 8.310 nan 0.000 0.512 204 P HA 0.323 nan 4.420 nan 0.000 0.275 204 P C -0.767 176.510 177.300 -0.040 0.000 1.227 204 P CA -0.361 62.718 63.100 -0.034 0.000 0.781 204 P CB 0.322 31.995 31.700 -0.045 0.000 0.906 205 I N 3.089 123.629 120.570 -0.050 0.000 2.352 205 I HA 0.230 4.401 4.170 0.002 0.000 0.290 205 I C 0.432 176.500 176.117 -0.082 0.000 1.036 205 I CA -0.415 60.852 61.300 -0.055 0.000 1.336 205 I CB 0.670 38.635 38.000 -0.058 0.000 1.407 205 I HN 0.127 nan 8.210 nan 0.000 0.497 206 V N 4.062 123.934 119.914 -0.071 0.000 2.823 206 V HA 0.734 4.855 4.120 0.002 0.000 0.312 206 V C -0.843 175.208 176.094 -0.072 0.000 1.072 206 V CA -0.681 61.566 62.300 -0.087 0.000 0.937 206 V CB 2.177 33.955 31.823 -0.075 0.000 1.013 206 V HN 0.621 nan 8.190 nan 0.000 0.430 207 K N 2.215 122.564 120.400 -0.085 0.000 2.464 207 K HA 0.900 5.222 4.320 0.002 0.000 0.253 207 K C -0.784 175.806 176.600 -0.017 0.000 0.933 207 K CA 0.218 56.476 56.287 -0.049 0.000 0.801 207 K CB 2.348 34.808 32.500 -0.067 0.000 1.271 207 K HN 1.421 nan 8.250 nan 0.000 0.430 208 S N 0.781 116.510 115.700 0.048 0.000 2.611 208 S HA 0.825 5.297 4.470 0.002 0.000 0.268 208 S C -1.357 173.364 174.600 0.202 0.000 1.156 208 S CA -1.061 57.193 58.200 0.089 0.000 0.817 208 S CB 0.769 63.962 63.200 -0.011 0.000 1.122 208 S HN 0.536 nan 8.310 nan 0.000 0.466 209 F N -0.656 119.350 119.950 0.094 0.000 2.685 209 F HA 0.885 5.413 4.527 0.002 0.000 0.315 209 F C -1.595 174.289 175.800 0.140 0.000 1.126 209 F CA -1.080 56.975 58.000 0.092 0.000 0.950 209 F CB 0.968 40.018 39.000 0.083 0.000 1.360 209 F HN 0.601 nan 8.300 nan 0.000 0.469 210 N N 0.275 119.126 118.700 0.251 0.000 2.296 210 N HA 0.448 5.189 4.740 0.002 0.000 0.294 210 N C -0.065 175.612 175.510 0.278 0.000 1.033 210 N CA -1.021 52.105 53.050 0.128 0.000 0.839 210 N CB 2.461 40.986 38.487 0.063 0.000 1.395 210 N HN 0.560 nan 8.380 nan 0.000 0.479 211 R N 0.925 121.564 120.500 0.232 0.000 2.127 211 R HA -0.156 4.185 4.340 0.002 0.000 0.238 211 R C 1.140 177.520 176.300 0.134 0.000 1.134 211 R CA 1.124 57.355 56.100 0.219 0.000 0.975 211 R CB -0.300 30.038 30.300 0.064 0.000 0.865 211 R HN 0.629 nan 8.270 nan 0.000 0.447 212 N N 1.125 119.877 118.700 0.086 0.000 2.018 212 N HA -0.198 4.544 4.740 0.002 0.000 0.197 212 N C -0.262 175.290 175.510 0.069 0.000 1.071 212 N CA 1.156 54.239 53.050 0.055 0.000 0.887 212 N CB -0.064 38.444 38.487 0.034 0.000 1.077 212 N HN 0.229 nan 8.380 nan 0.000 0.469 213 E N 0.737 120.983 120.200 0.078 0.000 2.406 213 E HA 0.094 4.446 4.350 0.002 0.000 0.258 213 E C -0.436 176.217 176.600 0.089 0.000 1.043 213 E CA -0.270 56.174 56.400 0.073 0.000 0.929 213 E CB 0.099 29.843 29.700 0.072 0.000 0.969 213 E HN 0.395 nan 8.360 nan 0.000 0.462 214 C N 0.000 119.339 119.300 0.065 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.054 59.018 0.061 0.000 1.963 214 C CB 0.000 27.788 27.740 0.080 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568