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 1ahw_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYASLGERVT ITcKASQDIR KYLNWYQQKP WKSPKTLIYY DATA SEQUENCE ATSLADGVPS RFSGSGSGQD YSLTISSLES DDTATYYcLQ HGESPYTFGG DATA SEQUENCE GTKLEINRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 I N 2.712 123.298 120.570 0.026 0.000 2.282 2 I HA 0.354 4.524 4.170 0.000 0.000 0.290 2 I C -0.251 175.885 176.117 0.032 0.000 1.090 2 I CA -0.808 60.510 61.300 0.029 0.000 1.231 2 I CB 0.162 38.179 38.000 0.030 0.000 1.434 2 I HN 0.230 nan 8.210 nan 0.000 0.487 3 K N 7.521 127.942 120.400 0.036 0.000 2.270 3 K HA 0.352 4.672 4.320 0.000 0.000 0.276 3 K C -0.854 175.776 176.600 0.050 0.000 1.023 3 K CA -0.406 55.906 56.287 0.042 0.000 0.955 3 K CB 0.593 33.118 32.500 0.042 0.000 0.975 3 K HN 0.548 nan 8.250 nan 0.000 0.471 4 M N 2.837 122.471 119.600 0.056 0.000 2.364 4 M HA 0.231 4.712 4.480 0.000 0.000 0.334 4 M C -0.841 175.508 176.300 0.083 0.000 1.107 4 M CA -0.469 54.872 55.300 0.067 0.000 0.988 4 M CB 1.643 34.275 32.600 0.053 0.000 1.673 4 M HN 0.537 nan 8.290 nan 0.000 0.441 5 T N 2.584 117.194 114.554 0.094 0.000 2.892 5 T HA 0.353 4.703 4.350 0.000 0.000 0.311 5 T C -0.334 174.439 174.700 0.121 0.000 1.033 5 T CA -0.530 61.628 62.100 0.095 0.000 0.991 5 T CB 1.381 70.295 68.868 0.077 0.000 0.981 5 T HN 0.598 nan 8.240 nan 0.000 0.457 6 Q N 2.644 122.526 119.800 0.136 0.000 2.241 6 Q HA 0.627 4.968 4.340 0.000 0.000 0.254 6 Q C -0.825 175.255 176.000 0.134 0.000 0.917 6 Q CA -0.528 55.380 55.803 0.176 0.000 0.919 6 Q CB 0.719 29.580 28.738 0.205 0.000 1.237 6 Q HN 0.731 nan 8.270 nan 0.000 0.434 7 S N 4.215 119.993 115.700 0.130 0.000 2.540 7 S HA 0.699 5.169 4.470 0.000 0.000 0.275 7 S C -2.783 171.856 174.600 0.064 0.000 1.123 7 S CA -1.309 56.941 58.200 0.083 0.000 0.907 7 S CB 1.970 65.210 63.200 0.067 0.000 1.081 7 S HN 0.568 nan 8.310 nan 0.000 0.476 8 P HA 0.458 nan 4.420 nan 0.000 0.283 8 P C 0.345 177.666 177.300 0.035 0.000 1.278 8 P CA -0.617 62.506 63.100 0.037 0.000 0.834 8 P CB 1.291 33.008 31.700 0.029 0.000 1.150 9 S N 0.169 115.890 115.700 0.035 0.000 2.354 9 S HA -0.049 4.422 4.470 0.000 0.000 0.219 9 S C 1.171 175.772 174.600 0.001 0.000 1.035 9 S CA 1.527 59.741 58.200 0.023 0.000 1.037 9 S CB -0.552 62.667 63.200 0.031 0.000 0.956 9 S HN 0.809 nan 8.310 nan 0.000 0.428 10 S N 0.434 116.139 115.700 0.008 0.000 2.599 10 S HA 0.778 5.248 4.470 0.000 0.000 0.287 10 S C -0.762 173.818 174.600 -0.034 0.000 1.105 10 S CA -1.111 57.056 58.200 -0.054 0.000 0.899 10 S CB 1.918 65.079 63.200 -0.065 0.000 1.100 10 S HN 0.408 nan 8.310 nan 0.000 0.482 11 M N 0.421 119.922 119.600 -0.164 0.000 2.298 11 M HA 0.511 4.991 4.480 0.000 0.000 0.255 11 M C -2.428 173.820 176.300 -0.087 0.000 1.021 11 M CA -0.652 54.632 55.300 -0.026 0.000 0.968 11 M CB 0.692 33.293 32.600 0.000 0.000 2.037 11 M HN 0.535 nan 8.290 nan 0.000 0.478 12 Y N 2.320 122.642 120.300 0.036 0.000 2.313 12 Y HA 0.914 5.464 4.550 0.000 0.000 0.332 12 Y C 0.438 176.357 175.900 0.033 0.000 1.071 12 Y CA -0.277 57.856 58.100 0.055 0.000 1.169 12 Y CB 1.194 39.700 38.460 0.077 0.000 1.192 12 Y HN 0.994 nan 8.280 nan 0.000 0.487 13 A N 1.465 124.382 122.820 0.162 0.000 2.525 13 A HA 0.931 5.252 4.320 0.000 0.000 0.291 13 A C -0.753 176.873 177.584 0.071 0.000 1.268 13 A CA -0.433 51.653 52.037 0.081 0.000 0.712 13 A CB 1.088 20.099 19.000 0.018 0.000 1.320 13 A HN 0.698 nan 8.150 nan 0.000 0.456 14 S N -1.227 114.489 115.700 0.026 0.000 2.697 14 S HA 0.731 5.202 4.470 0.000 0.000 0.289 14 S C -0.458 174.133 174.600 -0.016 0.000 1.149 14 S CA -0.774 57.431 58.200 0.010 0.000 0.850 14 S CB 0.311 63.515 63.200 0.007 0.000 1.151 14 S HN 0.799 nan 8.310 nan 0.000 0.491 15 L N 1.452 122.660 121.223 -0.025 0.000 2.536 15 L HA 0.276 4.616 4.340 0.000 0.000 0.294 15 L C 1.919 178.767 176.870 -0.037 0.000 1.257 15 L CA 1.145 55.965 54.840 -0.033 0.000 0.850 15 L CB -0.656 41.382 42.059 -0.035 0.000 1.105 15 L HN 1.269 nan 8.230 nan 0.000 0.517 16 G N 0.913 109.686 108.800 -0.044 0.000 2.587 16 G HA2 -0.382 3.579 3.960 0.000 0.000 0.246 16 G HA3 -0.382 3.579 3.960 0.000 0.000 0.246 16 G C 0.464 175.329 174.900 -0.058 0.000 1.058 16 G CA 0.781 45.852 45.100 -0.048 0.000 0.658 16 G HN 0.697 nan 8.290 nan 0.000 0.538 17 E N 0.339 120.507 120.200 -0.053 0.000 2.468 17 E HA 0.434 4.784 4.350 0.000 0.000 0.263 17 E C 0.787 177.335 176.600 -0.086 0.000 1.192 17 E CA 0.177 56.543 56.400 -0.057 0.000 1.016 17 E CB 0.231 29.906 29.700 -0.041 0.000 0.980 17 E HN 0.549 nan 8.360 nan 0.000 0.467 18 R N 0.615 121.062 120.500 -0.089 0.000 2.778 18 R HA 0.596 4.936 4.340 0.000 0.000 0.277 18 R C -1.441 174.785 176.300 -0.124 0.000 0.977 18 R CA -0.766 55.262 56.100 -0.121 0.000 0.950 18 R CB 1.247 31.482 30.300 -0.108 0.000 1.165 18 R HN 0.336 nan 8.270 nan 0.000 0.474 19 V N -0.846 118.966 119.914 -0.170 0.000 3.078 19 V HA 0.701 4.821 4.120 0.000 0.000 0.311 19 V C -0.954 175.014 176.094 -0.210 0.000 1.138 19 V CA -0.803 61.392 62.300 -0.175 0.000 1.007 19 V CB 2.231 33.934 31.823 -0.200 0.000 1.045 19 V HN 0.791 nan 8.190 nan 0.000 0.432 20 T N 2.940 117.381 114.554 -0.189 0.000 3.031 20 T HA 0.630 4.980 4.350 0.000 0.000 0.305 20 T C -0.605 173.977 174.700 -0.198 0.000 0.985 20 T CA -0.069 61.906 62.100 -0.208 0.000 1.008 20 T CB 1.003 69.782 68.868 -0.149 0.000 1.005 20 T HN 0.630 nan 8.240 nan 0.000 0.444 21 I N 2.192 122.583 120.570 -0.298 0.000 2.488 21 I HA 0.559 4.730 4.170 0.000 0.000 0.299 21 I C 0.448 176.474 176.117 -0.151 0.000 0.984 21 I CA -0.330 60.832 61.300 -0.231 0.000 1.250 21 I CB 1.759 39.571 38.000 -0.314 0.000 1.389 21 I HN 0.451 nan 8.210 nan 0.000 0.488 22 T N 3.840 118.443 114.554 0.082 0.000 2.909 22 T HA 0.470 4.821 4.350 0.000 0.000 0.299 22 T C -1.492 173.424 174.700 0.360 0.000 1.073 22 T CA -0.305 61.923 62.100 0.214 0.000 0.999 22 T CB 1.417 70.344 68.868 0.098 0.000 1.098 22 T HN 0.543 nan 8.240 nan 0.000 0.477 23 c N 3.047 121.901 118.600 0.424 0.000 2.551 23 c HA 0.655 5.225 4.570 0.000 0.000 0.332 23 c C -0.976 173.274 174.090 0.267 0.000 1.139 23 c CA -1.084 55.440 56.329 0.325 0.000 1.328 23 c CB 0.999 43.670 42.510 0.270 0.000 1.903 23 c HN 0.851 nan 8.230 nan 0.000 0.459 24 K N 2.309 122.816 120.400 0.177 0.000 2.292 24 K HA 0.769 5.089 4.320 0.000 0.000 0.257 24 K C -0.408 176.271 176.600 0.131 0.000 0.940 24 K CA 0.030 56.397 56.287 0.133 0.000 0.811 24 K CB 1.573 34.120 32.500 0.077 0.000 1.120 24 K HN 0.749 nan 8.250 nan 0.000 0.428 25 A N 1.034 123.944 122.820 0.149 0.000 2.306 25 A HA 0.313 4.633 4.320 0.000 0.000 0.314 25 A C 0.845 178.478 177.584 0.081 0.000 1.164 25 A CA -0.504 51.604 52.037 0.119 0.000 0.822 25 A CB 0.562 19.656 19.000 0.156 0.000 1.130 25 A HN 0.827 nan 8.150 nan 0.000 0.496 26 S N 1.050 116.787 115.700 0.062 0.000 2.653 26 S HA 0.087 4.557 4.470 0.000 0.000 0.233 26 S C 0.408 175.033 174.600 0.043 0.000 0.970 26 S CA 0.821 59.049 58.200 0.047 0.000 0.947 26 S CB -0.788 62.436 63.200 0.040 0.000 0.771 26 S HN 0.899 nan 8.310 nan 0.000 0.538 27 Q N -1.059 118.772 119.800 0.053 0.000 2.721 27 Q HA 0.256 4.596 4.340 0.000 0.000 0.282 27 Q C -1.996 174.044 176.000 0.067 0.000 0.932 27 Q CA -1.038 54.795 55.803 0.049 0.000 0.816 27 Q CB -0.051 28.710 28.738 0.039 0.000 1.506 27 Q HN 0.055 nan 8.270 nan 0.000 0.399 28 D N 2.146 122.580 120.400 0.058 0.000 2.479 28 D HA 0.013 4.654 4.640 0.000 0.000 0.257 28 D C 0.753 177.105 176.300 0.087 0.000 1.230 28 D CA 0.321 54.364 54.000 0.072 0.000 0.912 28 D CB 0.533 41.361 40.800 0.046 0.000 1.130 28 D HN 0.603 nan 8.370 nan 0.000 0.515 29 I N 0.429 121.073 120.570 0.123 0.000 3.875 29 I HA 0.186 4.356 4.170 0.000 0.000 0.329 29 I C 0.386 176.549 176.117 0.076 0.000 1.295 29 I CA -0.574 60.780 61.300 0.090 0.000 1.129 29 I CB -0.058 37.967 38.000 0.043 0.000 1.008 29 I HN 0.231 nan 8.210 nan 0.000 0.413 30 R N 2.133 122.658 120.500 0.042 0.000 3.333 30 R HA -0.206 4.134 4.340 0.000 0.000 0.256 30 R C 0.161 176.204 176.300 -0.427 0.000 1.010 30 R CA 0.769 56.815 56.100 -0.089 0.000 0.680 30 R CB -2.098 28.208 30.300 0.009 0.000 1.102 30 R HN 0.535 nan 8.270 nan 0.000 0.440 31 K N -2.965 117.242 120.400 -0.322 0.000 3.274 31 K HA -0.265 4.055 4.320 0.000 0.000 0.300 31 K C -0.621 175.571 176.600 -0.680 0.000 1.230 31 K CA 1.633 57.579 56.287 -0.568 0.000 0.884 31 K CB -1.224 30.776 32.500 -0.834 0.000 1.242 31 K HN 0.381 nan 8.250 nan 0.000 0.467 32 Y N 0.600 120.739 120.300 -0.268 0.000 2.994 32 Y HA 0.311 4.861 4.550 0.000 0.000 0.393 32 Y C 0.280 176.087 175.900 -0.156 0.000 1.118 32 Y CA -0.450 57.495 58.100 -0.257 0.000 1.906 32 Y CB 0.109 38.265 38.460 -0.507 0.000 1.925 32 Y HN 0.122 nan 8.280 nan 0.000 0.446 33 L N 1.206 122.324 121.223 -0.174 0.000 2.334 33 L HA 0.499 4.839 4.340 0.000 0.000 0.276 33 L C -0.842 175.926 176.870 -0.170 0.000 1.014 33 L CA -0.338 54.308 54.840 -0.323 0.000 0.815 33 L CB 1.544 43.125 42.059 -0.798 0.000 1.268 33 L HN 0.252 nan 8.230 nan 0.000 0.428 34 N N 2.497 121.038 118.700 -0.264 0.000 2.260 34 N HA 0.436 5.176 4.740 0.000 0.000 0.293 34 N C -1.912 173.391 175.510 -0.345 0.000 1.058 34 N CA -0.636 52.298 53.050 -0.193 0.000 0.824 34 N CB 1.384 39.798 38.487 -0.121 0.000 1.551 34 N HN 0.384 nan 8.380 nan 0.000 0.475 35 W N 1.356 122.637 121.300 -0.030 0.000 2.512 35 W HA 0.500 5.160 4.660 0.000 0.000 0.335 35 W C -0.740 175.716 176.519 -0.106 0.000 1.088 35 W CA -0.282 57.112 57.345 0.082 0.000 1.236 35 W CB 0.824 30.353 29.460 0.115 0.000 1.307 35 W HN 0.355 nan 8.180 nan 0.000 0.567 36 Y N 1.199 121.749 120.300 0.415 0.000 2.457 36 Y HA 0.250 4.800 4.550 0.000 0.000 0.343 36 Y C -0.125 175.901 175.900 0.209 0.000 0.994 36 Y CA -1.242 57.014 58.100 0.261 0.000 1.031 36 Y CB 2.212 40.790 38.460 0.196 0.000 1.246 36 Y HN 0.307 nan 8.280 nan 0.000 0.449 37 Q N 2.981 122.883 119.800 0.170 0.000 2.274 37 Q HA 0.404 4.744 4.340 0.000 0.000 0.260 37 Q C -1.348 174.620 176.000 -0.053 0.000 0.974 37 Q CA -0.773 54.934 55.803 -0.161 0.000 0.876 37 Q CB 1.597 30.195 28.738 -0.233 0.000 1.297 37 Q HN 0.742 nan 8.270 nan 0.000 0.446 38 Q N 3.657 123.388 119.800 -0.115 0.000 2.490 38 Q HA 0.256 4.596 4.340 0.000 0.000 0.255 38 Q C -1.201 174.753 176.000 -0.077 0.000 0.997 38 Q CA -0.646 55.136 55.803 -0.036 0.000 0.709 38 Q CB 1.072 29.843 28.738 0.054 0.000 1.255 38 Q HN 0.470 nan 8.270 nan 0.000 0.486 39 K N 3.109 123.476 120.400 -0.056 0.000 2.295 39 K HA 0.303 4.623 4.320 0.000 0.000 0.270 39 K C -2.446 174.145 176.600 -0.016 0.000 1.011 39 K CA -1.762 54.507 56.287 -0.031 0.000 0.953 39 K CB 0.404 32.904 32.500 0.000 0.000 0.956 39 K HN 0.442 nan 8.250 nan 0.000 0.477 40 P HA -0.136 nan 4.420 nan 0.000 0.263 40 P C -0.928 176.426 177.300 0.089 0.000 1.175 40 P CA 0.339 63.410 63.100 -0.049 0.000 0.761 40 P CB 0.030 31.772 31.700 0.069 0.000 0.794 41 W N 1.913 123.211 121.300 -0.003 0.000 6.544 41 W HA -0.206 4.454 4.660 0.000 0.000 0.423 41 W C 0.153 176.663 176.519 -0.015 0.000 1.688 41 W CA 0.466 57.806 57.345 -0.009 0.000 1.082 41 W CB -1.678 27.779 29.460 -0.005 0.000 2.917 41 W HN 0.249 nan 8.180 nan 0.000 1.481 42 K N -0.010 120.443 120.400 0.089 0.000 2.557 42 K HA 0.362 4.682 4.320 0.000 0.000 0.261 42 K C 0.090 176.691 176.600 0.001 0.000 0.932 42 K CA -0.585 55.733 56.287 0.052 0.000 0.829 42 K CB 1.468 33.991 32.500 0.038 0.000 1.358 42 K HN -0.058 nan 8.250 nan 0.000 0.430 43 S N 1.348 117.049 115.700 0.002 0.000 2.579 43 S HA 0.411 4.881 4.470 0.000 0.000 0.275 43 S C -2.326 172.263 174.600 -0.018 0.000 1.345 43 S CA -0.826 57.360 58.200 -0.024 0.000 1.031 43 S CB 0.203 63.398 63.200 -0.008 0.000 0.892 43 S HN 0.219 nan 8.310 nan 0.000 0.529 44 P HA 0.297 nan 4.420 nan 0.000 0.272 44 P C -0.802 176.579 177.300 0.135 0.000 1.223 44 P CA -0.429 62.688 63.100 0.027 0.000 0.784 44 P CB 0.409 32.052 31.700 -0.095 0.000 0.923 45 K N 0.891 121.403 120.400 0.187 0.000 2.376 45 K HA 0.321 4.641 4.320 0.000 0.000 0.257 45 K C -0.589 176.076 176.600 0.108 0.000 0.939 45 K CA -0.451 55.912 56.287 0.127 0.000 0.809 45 K CB 1.016 33.531 32.500 0.025 0.000 1.121 45 K HN 0.310 nan 8.250 nan 0.000 0.425 46 T N 5.316 119.881 114.554 0.018 0.000 2.775 46 T HA 0.150 4.500 4.350 0.000 0.000 0.281 46 T C 1.145 175.716 174.700 -0.215 0.000 0.908 46 T CA -0.179 61.709 62.100 -0.353 0.000 1.123 46 T CB -0.143 68.606 68.868 -0.198 0.000 0.879 46 T HN 0.625 nan 8.240 nan 0.000 0.547 47 L N 4.886 125.981 121.223 -0.213 0.000 2.013 47 L HA 0.335 4.675 4.340 0.000 0.000 0.204 47 L C 0.769 177.627 176.870 -0.020 0.000 1.081 47 L CA 0.747 55.512 54.840 -0.124 0.000 0.751 47 L CB -0.053 41.956 42.059 -0.082 0.000 0.901 47 L HN 0.545 nan 8.230 nan 0.000 0.440 48 I N -1.198 119.418 120.570 0.077 0.000 2.474 48 I HA 0.222 4.392 4.170 0.000 0.000 0.294 48 I C -0.988 175.191 176.117 0.103 0.000 1.005 48 I CA -0.627 60.738 61.300 0.108 0.000 1.113 48 I CB 1.890 40.023 38.000 0.222 0.000 1.289 48 I HN 0.000 nan 8.210 nan 0.000 0.436 49 Y N 4.558 124.899 120.300 0.069 0.000 2.536 49 Y HA 0.554 5.105 4.550 0.000 0.000 0.347 49 Y C -0.348 175.675 175.900 0.205 0.000 1.000 49 Y CA -2.097 56.053 58.100 0.083 0.000 1.051 49 Y CB 0.466 38.960 38.460 0.056 0.000 1.259 49 Y HN 0.596 nan 8.280 nan 0.000 0.468 50 Y N 2.895 123.310 120.300 0.191 0.000 3.125 50 Y HA -0.202 4.348 4.550 0.000 0.000 0.200 50 Y C 1.077 176.945 175.900 -0.053 0.000 1.373 50 Y CA 1.270 59.411 58.100 0.069 0.000 1.180 50 Y CB -1.329 37.201 38.460 0.117 0.000 1.381 50 Y HN 1.721 nan 8.280 nan 0.000 0.501 51 A N -0.900 121.845 122.820 -0.126 0.000 1.468 51 A HA -0.438 3.882 4.320 0.000 0.000 0.224 51 A C 1.911 179.524 177.584 0.049 0.000 0.358 51 A CA 3.504 55.504 52.037 -0.062 0.000 1.097 51 A CB -2.164 16.758 19.000 -0.129 0.000 1.465 51 A HN 1.979 nan 8.150 nan 0.000 0.719 52 T N -3.021 111.512 114.554 -0.035 0.000 3.091 52 T HA 0.578 4.928 4.350 0.000 0.000 0.277 52 T C 0.319 174.969 174.700 -0.083 0.000 0.996 52 T CA 1.055 63.143 62.100 -0.019 0.000 0.897 52 T CB 0.134 68.994 68.868 -0.014 0.000 1.109 52 T HN 0.864 nan 8.240 nan 0.000 0.534 53 S N 2.004 117.560 115.700 -0.240 0.000 2.513 53 S HA 0.604 5.074 4.470 0.000 0.000 0.276 53 S C -0.287 174.124 174.600 -0.315 0.000 1.254 53 S CA -0.688 57.272 58.200 -0.400 0.000 1.053 53 S CB 0.964 63.591 63.200 -0.955 0.000 0.958 53 S HN 0.382 nan 8.310 nan 0.000 0.491 54 L N 3.131 124.279 121.223 -0.124 0.000 2.395 54 L HA 0.617 4.957 4.340 0.000 0.000 0.269 54 L C 0.458 177.351 176.870 0.038 0.000 1.133 54 L CA 0.392 55.219 54.840 -0.021 0.000 0.812 54 L CB 0.589 42.660 42.059 0.020 0.000 1.125 54 L HN 0.823 nan 8.230 nan 0.000 0.452 55 A N 1.706 124.586 122.820 0.101 0.000 3.200 55 A HA 0.305 4.625 4.320 0.000 0.000 0.208 55 A C 0.005 177.648 177.584 0.097 0.000 1.360 55 A CA -0.506 51.655 52.037 0.206 0.000 0.892 55 A CB -0.101 19.049 19.000 0.251 0.000 1.600 55 A HN 0.687 nan 8.150 nan 0.000 0.501 56 D N 0.861 121.306 120.400 0.075 0.000 4.017 56 D HA 0.055 4.695 4.640 0.000 0.000 0.230 56 D C 1.083 177.393 176.300 0.015 0.000 1.088 56 D CA 1.888 55.908 54.000 0.033 0.000 1.718 56 D CB -1.193 39.616 40.800 0.016 0.000 1.251 56 D HN 1.260 nan 8.370 nan 0.000 0.599 57 G N 0.623 109.436 108.800 0.021 0.000 2.324 57 G HA2 -0.260 3.700 3.960 0.000 0.000 0.292 57 G HA3 -0.260 3.700 3.960 0.000 0.000 0.292 57 G C 0.295 175.189 174.900 -0.011 0.000 1.079 57 G CA 0.023 45.129 45.100 0.011 0.000 1.026 57 G HN 0.409 nan 8.290 nan 0.000 0.506 58 V N 0.874 120.776 119.914 -0.021 0.000 2.539 58 V HA 0.468 4.588 4.120 0.000 0.000 0.292 58 V C -1.130 174.963 176.094 -0.001 0.000 1.045 58 V CA -1.525 60.725 62.300 -0.084 0.000 0.945 58 V CB 1.698 33.445 31.823 -0.126 0.000 0.993 58 V HN 0.269 nan 8.190 nan 0.000 0.464 59 P HA 0.076 nan 4.420 nan 0.000 0.267 59 P C 0.816 178.259 177.300 0.238 0.000 1.200 59 P CA 0.053 63.263 63.100 0.183 0.000 0.772 59 P CB 0.533 32.434 31.700 0.335 0.000 0.855 60 S N 2.956 118.745 115.700 0.149 0.000 2.419 60 S HA -0.220 4.250 4.470 0.000 0.000 0.233 60 S C 1.461 176.123 174.600 0.103 0.000 1.016 60 S CA 0.832 59.096 58.200 0.106 0.000 0.974 60 S CB -0.752 62.483 63.200 0.057 0.000 0.786 60 S HN 0.587 nan 8.310 nan 0.000 0.492 61 R N 0.197 120.756 120.500 0.098 0.000 2.357 61 R HA 0.139 4.479 4.340 0.000 0.000 0.202 61 R C -0.627 175.560 176.300 -0.189 0.000 1.047 61 R CA 0.332 56.398 56.100 -0.058 0.000 1.034 61 R CB -0.589 29.630 30.300 -0.135 0.000 0.875 61 R HN 0.377 nan 8.270 nan 0.000 0.473 62 F N 1.130 121.056 119.950 -0.039 0.000 2.450 62 F HA 0.438 4.965 4.527 0.000 0.000 0.332 62 F C 0.236 175.996 175.800 -0.067 0.000 1.093 62 F CA -0.377 57.587 58.000 -0.060 0.000 1.003 62 F CB 2.020 41.007 39.000 -0.022 0.000 1.151 62 F HN 0.086 nan 8.300 nan 0.000 0.474 63 S N 0.470 116.200 115.700 0.051 0.000 2.567 63 S HA 0.886 5.356 4.470 0.000 0.000 0.270 63 S C -0.904 173.662 174.600 -0.057 0.000 1.152 63 S CA -0.929 57.275 58.200 0.006 0.000 0.835 63 S CB 1.561 64.744 63.200 -0.028 0.000 1.115 63 S HN 1.032 nan 8.310 nan 0.000 0.459 64 G N 0.134 108.925 108.800 -0.015 0.000 2.706 64 G HA2 0.659 4.619 3.960 0.000 0.000 0.297 64 G HA3 0.659 4.619 3.960 0.000 0.000 0.297 64 G C -1.350 173.586 174.900 0.061 0.000 1.403 64 G CA -0.670 44.429 45.100 -0.001 0.000 0.954 64 G HN 0.844 nan 8.290 nan 0.000 0.500 65 S N -1.225 114.521 115.700 0.077 0.000 2.599 65 S HA 0.984 5.454 4.470 0.000 0.000 0.294 65 S C 0.004 174.677 174.600 0.120 0.000 1.094 65 S CA -0.225 58.013 58.200 0.062 0.000 0.931 65 S CB 2.152 65.351 63.200 -0.003 0.000 1.093 65 S HN 1.815 nan 8.310 nan 0.000 0.488 66 G N 0.075 108.909 108.800 0.057 0.000 2.377 66 G HA2 0.516 4.477 3.960 0.000 0.000 0.297 66 G HA3 0.516 4.477 3.960 0.000 0.000 0.297 66 G C -1.627 173.202 174.900 -0.117 0.000 1.547 66 G CA -0.503 44.536 45.100 -0.101 0.000 0.833 66 G HN 0.692 nan 8.290 nan 0.000 0.583 67 S N -0.338 115.128 115.700 -0.391 0.000 2.550 67 S HA 0.647 5.117 4.470 0.000 0.000 0.274 67 S C 0.707 175.166 174.600 -0.235 0.000 1.110 67 S CA 0.871 58.965 58.200 -0.177 0.000 1.013 67 S CB 0.657 63.787 63.200 -0.117 0.000 1.152 67 S HN 2.728 nan 8.310 nan 0.000 0.450 68 G N 3.717 112.495 108.800 -0.036 0.000 3.127 68 G HA2 -0.271 3.690 3.960 0.000 0.000 0.280 68 G HA3 -0.271 3.690 3.960 0.000 0.000 0.280 68 G C 0.410 175.347 174.900 0.061 0.000 1.491 68 G CA 0.661 45.763 45.100 0.003 0.000 1.029 68 G HN 0.633 nan 8.290 nan 0.000 0.582 69 Q N 0.654 120.406 119.800 -0.080 0.000 2.280 69 Q HA 0.232 4.572 4.340 0.000 0.000 0.228 69 Q C -0.594 175.336 176.000 -0.115 0.000 0.857 69 Q CA 0.142 55.950 55.803 0.008 0.000 0.939 69 Q CB 1.207 29.952 28.738 0.011 0.000 1.114 69 Q HN 0.541 nan 8.270 nan 0.000 0.514 70 D N 0.367 120.512 120.400 -0.424 0.000 2.303 70 D HA 0.335 4.975 4.640 0.000 0.000 0.236 70 D C -1.050 174.781 176.300 -0.781 0.000 1.068 70 D CA -0.069 53.701 54.000 -0.383 0.000 0.830 70 D CB 1.008 41.672 40.800 -0.226 0.000 1.109 70 D HN -0.042 nan 8.370 nan 0.000 0.496 71 Y N 0.100 120.474 120.300 0.123 0.000 2.524 71 Y HA 0.412 4.962 4.550 0.000 0.000 0.347 71 Y C 0.180 176.268 175.900 0.314 0.000 1.005 71 Y CA -0.835 57.394 58.100 0.215 0.000 1.025 71 Y CB 2.284 40.892 38.460 0.245 0.000 1.275 71 Y HN 0.247 nan 8.280 nan 0.000 0.460 72 S N 2.816 118.743 115.700 0.378 0.000 2.543 72 S HA 0.623 5.093 4.470 0.000 0.000 0.271 72 S C -2.099 172.335 174.600 -0.276 0.000 1.148 72 S CA -0.855 57.388 58.200 0.072 0.000 0.914 72 S CB 1.562 64.749 63.200 -0.021 0.000 1.096 72 S HN 0.774 nan 8.310 nan 0.000 0.471 73 L N 3.411 124.124 121.223 -0.850 0.000 2.307 73 L HA 0.793 5.133 4.340 0.000 0.000 0.284 73 L C -0.728 175.805 176.870 -0.562 0.000 1.023 73 L CA -0.151 54.102 54.840 -0.978 0.000 0.810 73 L CB 1.745 42.759 42.059 -1.741 0.000 1.231 73 L HN 1.147 nan 8.230 nan 0.000 0.423 74 T N 2.758 117.081 114.554 -0.386 0.000 2.890 74 T HA 0.507 4.857 4.350 0.000 0.000 0.295 74 T C -0.402 174.088 174.700 -0.349 0.000 0.993 74 T CA -0.536 61.373 62.100 -0.318 0.000 0.979 74 T CB 1.068 69.805 68.868 -0.218 0.000 0.967 74 T HN 0.430 nan 8.240 nan 0.000 0.441 75 I N 3.539 123.850 120.570 -0.432 0.000 2.371 75 I HA 0.211 4.381 4.170 0.000 0.000 0.290 75 I C 1.307 177.200 176.117 -0.373 0.000 1.028 75 I CA -0.299 60.650 61.300 -0.585 0.000 1.345 75 I CB 1.566 39.197 38.000 -0.615 0.000 1.407 75 I HN 0.803 nan 8.210 nan 0.000 0.501 76 S N 2.790 118.296 115.700 -0.324 0.000 2.325 76 S HA -0.020 4.451 4.470 0.000 0.000 0.214 76 S C 0.810 175.308 174.600 -0.169 0.000 1.031 76 S CA 0.562 58.641 58.200 -0.202 0.000 0.972 76 S CB 0.070 63.178 63.200 -0.153 0.000 0.908 76 S HN 0.616 nan 8.310 nan 0.000 0.453 77 S N 2.008 117.609 115.700 -0.166 0.000 2.488 77 S HA 0.441 4.912 4.470 0.000 0.000 0.310 77 S C -0.568 173.952 174.600 -0.133 0.000 1.093 77 S CA -0.511 57.617 58.200 -0.120 0.000 1.129 77 S CB 0.183 63.335 63.200 -0.081 0.000 0.989 77 S HN 0.230 nan 8.310 nan 0.000 0.479 78 L N 4.668 125.814 121.223 -0.129 0.000 2.540 78 L HA 0.121 4.461 4.340 0.000 0.000 0.276 78 L C 0.438 177.269 176.870 -0.064 0.000 1.212 78 L CA 1.269 56.042 54.840 -0.113 0.000 0.893 78 L CB 0.200 42.206 42.059 -0.089 0.000 1.138 78 L HN 0.584 nan 8.230 nan 0.000 0.491 79 E N 2.094 122.271 120.200 -0.038 0.000 2.355 79 E HA 0.332 4.683 4.350 0.000 0.000 0.261 79 E C 0.575 177.182 176.600 0.012 0.000 0.943 79 E CA -0.647 55.749 56.400 -0.007 0.000 0.806 79 E CB 1.497 31.204 29.700 0.013 0.000 1.286 79 E HN 0.569 nan 8.360 nan 0.000 0.424 80 S N 1.281 116.987 115.700 0.008 0.000 2.353 80 S HA -0.160 4.310 4.470 0.000 0.000 0.222 80 S C 0.990 175.607 174.600 0.028 0.000 1.035 80 S CA 1.758 59.961 58.200 0.006 0.000 1.025 80 S CB -0.295 62.901 63.200 -0.007 0.000 0.902 80 S HN 0.664 nan 8.310 nan 0.000 0.440 81 D N 0.898 121.326 120.400 0.047 0.000 2.977 81 D HA 0.061 4.701 4.640 0.000 0.000 0.241 81 D C -0.383 175.991 176.300 0.122 0.000 1.206 81 D CA 0.109 54.149 54.000 0.066 0.000 0.902 81 D CB -0.031 40.804 40.800 0.058 0.000 1.131 81 D HN 0.143 nan 8.370 nan 0.000 0.447 82 D N -0.453 120.025 120.400 0.130 0.000 2.479 82 D HA -0.011 4.629 4.640 0.000 0.000 0.221 82 D C 0.056 176.481 176.300 0.210 0.000 1.104 82 D CA 0.307 54.443 54.000 0.227 0.000 0.849 82 D CB 0.419 41.322 40.800 0.172 0.000 1.072 82 D HN 0.147 nan 8.370 nan 0.000 0.502 83 T N 1.321 115.940 114.554 0.109 0.000 2.751 83 T HA 0.514 4.864 4.350 0.000 0.000 0.279 83 T C 0.272 175.004 174.700 0.053 0.000 0.941 83 T CA -0.030 62.115 62.100 0.076 0.000 1.192 83 T CB 0.567 69.452 68.868 0.028 0.000 0.883 83 T HN 0.149 nan 8.240 nan 0.000 0.534 84 A N 3.174 126.024 122.820 0.050 0.000 2.573 84 A HA 0.796 5.116 4.320 0.000 0.000 0.310 84 A C -0.566 176.948 177.584 -0.115 0.000 1.142 84 A CA -1.020 50.970 52.037 -0.079 0.000 0.620 84 A CB 0.883 19.758 19.000 -0.208 0.000 1.382 84 A HN 0.517 nan 8.150 nan 0.000 0.545 85 T N 0.591 114.992 114.554 -0.254 0.000 2.861 85 T HA 0.659 5.010 4.350 0.000 0.000 0.287 85 T C -1.744 172.719 174.700 -0.395 0.000 1.003 85 T CA 0.116 62.086 62.100 -0.217 0.000 0.977 85 T CB 0.636 69.401 68.868 -0.172 0.000 0.996 85 T HN 0.367 nan 8.240 nan 0.000 0.448 86 Y N 1.726 121.967 120.300 -0.098 0.000 2.409 86 Y HA 0.652 5.202 4.550 0.000 0.000 0.339 86 Y C -0.582 175.320 175.900 0.004 0.000 1.033 86 Y CA -1.053 57.108 58.100 0.101 0.000 1.094 86 Y CB 1.166 39.746 38.460 0.200 0.000 1.210 86 Y HN 0.559 nan 8.280 nan 0.000 0.456 87 Y N 0.722 121.276 120.300 0.422 0.000 2.545 87 Y HA 0.592 5.142 4.550 0.000 0.000 0.348 87 Y C -0.167 175.906 175.900 0.290 0.000 1.002 87 Y CA -1.797 56.504 58.100 0.334 0.000 1.039 87 Y CB 1.461 40.043 38.460 0.203 0.000 1.271 87 Y HN 0.757 nan 8.280 nan 0.000 0.467 88 c N 2.977 121.660 118.600 0.138 0.000 2.376 88 c HA 0.855 5.425 4.570 0.000 0.000 0.335 88 c C -0.863 173.184 174.090 -0.073 0.000 1.229 88 c CA -0.921 55.120 56.329 -0.480 0.000 1.867 88 c CB 0.950 42.785 42.510 -1.126 0.000 2.319 88 c HN 0.867 nan 8.230 nan 0.000 0.515 89 L N 4.243 125.391 121.223 -0.126 0.000 2.404 89 L HA 0.512 4.852 4.340 0.000 0.000 0.272 89 L C -0.431 176.307 176.870 -0.221 0.000 0.980 89 L CA 0.054 54.788 54.840 -0.178 0.000 0.836 89 L CB 1.578 43.539 42.059 -0.163 0.000 1.238 89 L HN 1.168 nan 8.230 nan 0.000 0.408 90 Q N 4.404 124.083 119.800 -0.202 0.000 2.259 90 Q HA 0.425 4.765 4.340 0.000 0.000 0.249 90 Q C -0.583 175.309 176.000 -0.180 0.000 0.914 90 Q CA 0.139 55.872 55.803 -0.116 0.000 0.904 90 Q CB 1.000 29.675 28.738 -0.106 0.000 1.213 90 Q HN 0.660 nan 8.270 nan 0.000 0.428 91 H N 1.390 120.152 119.070 -0.514 0.000 3.038 91 H HA 0.338 4.894 4.556 0.000 0.000 0.223 91 H C -0.193 174.686 175.328 -0.748 0.000 1.400 91 H CA -0.281 55.060 56.048 -1.179 0.000 1.153 91 H CB -0.013 28.902 29.762 -1.412 0.000 2.234 91 H HN 0.797 nan 8.280 nan 0.000 0.541 92 G N 0.644 109.146 108.800 -0.497 0.000 3.020 92 G HA2 0.228 4.188 3.960 0.000 0.000 0.217 92 G HA3 0.228 4.188 3.960 0.000 0.000 0.217 92 G C -0.093 174.674 174.900 -0.222 0.000 1.144 92 G CA -0.003 44.809 45.100 -0.479 0.000 0.760 92 G HN 0.539 nan 8.290 nan 0.000 0.548 93 E N -0.612 119.561 120.200 -0.044 0.000 2.472 93 E HA 0.284 4.634 4.350 0.000 0.000 0.290 93 E C -1.295 175.393 176.600 0.147 0.000 1.059 93 E CA -0.847 55.583 56.400 0.050 0.000 0.861 93 E CB 0.214 29.922 29.700 0.014 0.000 1.213 93 E HN -0.061 nan 8.360 nan 0.000 0.425 94 S N 2.675 118.434 115.700 0.100 0.000 2.560 94 S HA 0.240 4.711 4.470 0.000 0.000 0.284 94 S C -1.687 172.932 174.600 0.033 0.000 1.327 94 S CA -0.647 57.575 58.200 0.037 0.000 1.055 94 S CB -0.278 62.888 63.200 -0.056 0.000 0.868 94 S HN 0.410 nan 8.310 nan 0.000 0.506 95 P HA 0.331 nan 4.420 nan 0.000 0.281 95 P C -1.240 176.153 177.300 0.155 0.000 1.264 95 P CA -0.672 62.432 63.100 0.007 0.000 0.824 95 P CB 0.438 32.125 31.700 -0.022 0.000 1.092 96 Y N -0.321 119.907 120.300 -0.120 0.000 2.336 96 Y HA 0.275 4.826 4.550 0.000 0.000 0.335 96 Y C 1.002 176.743 175.900 -0.266 0.000 1.046 96 Y CA -0.330 57.656 58.100 -0.191 0.000 1.198 96 Y CB 0.262 38.575 38.460 -0.245 0.000 1.182 96 Y HN 0.133 nan 8.280 nan 0.000 0.502 97 T N 5.594 120.084 114.554 -0.106 0.000 2.779 97 T HA 0.447 4.797 4.350 0.000 0.000 0.280 97 T C -0.578 173.985 174.700 -0.229 0.000 0.987 97 T CA -0.456 61.568 62.100 -0.126 0.000 0.966 97 T CB 0.155 69.011 68.868 -0.019 0.000 0.933 97 T HN 0.129 nan 8.240 nan 0.000 0.442 98 F N 1.743 121.698 119.950 0.009 0.000 2.375 98 F HA 0.567 5.095 4.527 0.000 0.000 0.333 98 F C 1.366 177.201 175.800 0.059 0.000 1.104 98 F CA -0.332 57.669 58.000 0.001 0.000 1.149 98 F CB 0.723 39.683 39.000 -0.067 0.000 1.190 98 F HN 0.645 nan 8.300 nan 0.000 0.533 99 G N 0.581 109.549 108.800 0.279 0.000 2.588 99 G HA2 0.370 4.330 3.960 0.000 0.000 0.278 99 G HA3 0.370 4.330 3.960 0.000 0.000 0.278 99 G C 1.007 176.094 174.900 0.312 0.000 1.307 99 G CA -0.285 44.948 45.100 0.221 0.000 1.016 99 G HN 0.901 nan 8.290 nan 0.000 0.503 100 G N -1.508 107.426 108.800 0.224 0.000 2.848 100 G HA2 0.468 4.428 3.960 0.000 0.000 0.208 100 G HA3 0.468 4.428 3.960 0.000 0.000 0.208 100 G C 1.013 176.002 174.900 0.149 0.000 1.152 100 G CA 0.949 46.173 45.100 0.208 0.000 0.789 100 G HN 1.923 nan 8.290 nan 0.000 0.531 101 G N -0.936 107.904 108.800 0.067 0.000 2.757 101 G HA2 0.248 4.208 3.960 0.000 0.000 0.686 101 G HA3 0.248 4.208 3.960 0.000 0.000 0.686 101 G C -0.128 174.672 174.900 -0.166 0.000 1.452 101 G CA 0.070 44.958 45.100 -0.352 0.000 0.922 101 G HN 1.432 nan 8.290 nan 0.000 0.588 102 T N -1.409 113.072 114.554 -0.122 0.000 2.879 102 T HA 0.674 5.024 4.350 0.000 0.000 0.290 102 T C -0.298 174.399 174.700 -0.006 0.000 0.993 102 T CA -0.488 61.598 62.100 -0.023 0.000 0.975 102 T CB 1.923 70.815 68.868 0.040 0.000 0.981 102 T HN 0.812 nan 8.240 nan 0.000 0.439 103 K N 4.140 124.514 120.400 -0.045 0.000 2.262 103 K HA 0.473 4.793 4.320 0.000 0.000 0.282 103 K C -0.697 175.858 176.600 -0.074 0.000 1.066 103 K CA -0.827 55.431 56.287 -0.048 0.000 0.901 103 K CB 0.674 33.124 32.500 -0.084 0.000 1.089 103 K HN 0.694 nan 8.250 nan 0.000 0.476 104 L N 4.218 125.453 121.223 0.020 0.000 2.265 104 L HA 0.274 4.614 4.340 0.000 0.000 0.288 104 L C -0.389 176.445 176.870 -0.060 0.000 1.058 104 L CA -0.176 54.650 54.840 -0.023 0.000 0.809 104 L CB 0.903 43.019 42.059 0.094 0.000 1.179 104 L HN 0.702 nan 8.230 nan 0.000 0.429 105 E N 5.606 125.700 120.200 -0.177 0.000 2.187 105 E HA 0.259 4.609 4.350 0.000 0.000 0.268 105 E C -1.011 175.641 176.600 0.087 0.000 0.896 105 E CA -0.865 55.502 56.400 -0.055 0.000 0.766 105 E CB 1.794 31.406 29.700 -0.147 0.000 1.142 105 E HN 0.408 nan 8.360 nan 0.000 0.408 106 I N 3.746 124.395 120.570 0.132 0.000 2.416 106 I HA 0.134 4.304 4.170 0.000 0.000 0.288 106 I C 0.499 176.728 176.117 0.186 0.000 1.051 106 I CA -0.196 61.174 61.300 0.116 0.000 1.375 106 I CB 0.131 38.157 38.000 0.043 0.000 1.407 106 I HN 0.453 nan 8.210 nan 0.000 0.516 107 N N 6.437 125.225 118.700 0.148 0.000 2.455 107 N HA 0.408 5.148 4.740 0.000 0.000 0.280 107 N C -0.256 175.207 175.510 -0.079 0.000 1.055 107 N CA -0.540 52.600 53.050 0.150 0.000 0.961 107 N CB 0.965 39.550 38.487 0.162 0.000 1.121 107 N HN 0.507 nan 8.380 nan 0.000 0.476 108 R N 2.204 122.487 120.500 -0.361 0.000 2.733 108 R HA 0.416 4.756 4.340 0.000 0.000 0.272 108 R C -1.650 174.416 176.300 -0.389 0.000 1.029 108 R CA -0.674 55.186 56.100 -0.399 0.000 0.888 108 R CB 0.265 30.323 30.300 -0.404 0.000 1.251 108 R HN 0.436 nan 8.270 nan 0.000 0.464 109 A N 2.628 125.339 122.820 -0.181 0.000 2.572 109 A HA 0.069 4.390 4.320 0.000 0.000 0.256 109 A C -0.354 177.236 177.584 0.011 0.000 1.041 109 A CA 0.603 52.606 52.037 -0.056 0.000 0.790 109 A CB -0.741 18.241 19.000 -0.029 0.000 0.947 109 A HN 0.623 nan 8.150 nan 0.000 0.518 110 D N 0.669 121.152 120.400 0.138 0.000 2.405 110 D HA 0.368 5.008 4.640 0.000 0.000 0.232 110 D C 0.413 176.862 176.300 0.247 0.000 1.240 110 D CA 1.976 56.145 54.000 0.282 0.000 0.881 110 D CB 0.352 41.264 40.800 0.188 0.000 1.222 110 D HN 1.010 nan 8.370 nan 0.000 0.482 111 A N -0.220 122.813 122.820 0.356 0.000 2.594 111 A HA 0.677 4.997 4.320 0.000 0.000 0.296 111 A C -1.177 176.639 177.584 0.387 0.000 1.061 111 A CA -0.373 51.849 52.037 0.308 0.000 0.689 111 A CB 1.281 20.451 19.000 0.283 0.000 1.280 111 A HN 0.571 nan 8.150 nan 0.000 0.406 112 A N 2.725 125.711 122.820 0.277 0.000 2.331 112 A HA 0.776 5.096 4.320 0.000 0.000 0.283 112 A C -2.382 175.353 177.584 0.252 0.000 1.142 112 A CA -1.568 50.636 52.037 0.278 0.000 0.812 112 A CB -0.124 18.983 19.000 0.179 0.000 1.074 112 A HN 0.563 nan 8.150 nan 0.000 0.497 113 P HA 0.104 nan 4.420 nan 0.000 0.276 113 P C 0.051 177.449 177.300 0.163 0.000 1.264 113 P CA 0.241 63.488 63.100 0.245 0.000 0.769 113 P CB 0.463 32.289 31.700 0.210 0.000 0.840 114 T N 1.521 116.162 114.554 0.145 0.000 2.738 114 T HA 0.269 4.619 4.350 0.000 0.000 0.293 114 T C 0.252 175.026 174.700 0.123 0.000 0.913 114 T CA -0.434 61.733 62.100 0.112 0.000 1.103 114 T CB -0.370 68.553 68.868 0.093 0.000 0.880 114 T HN 0.096 nan 8.240 nan 0.000 0.526 115 V N 4.020 123.994 119.914 0.100 0.000 2.743 115 V HA 0.635 4.755 4.120 0.000 0.000 0.301 115 V C 0.462 176.613 176.094 0.095 0.000 1.057 115 V CA -0.737 61.624 62.300 0.102 0.000 1.006 115 V CB 1.600 33.453 31.823 0.049 0.000 1.024 115 V HN 1.071 nan 8.190 nan 0.000 0.473 116 S N 3.149 118.928 115.700 0.132 0.000 2.546 116 S HA 0.662 5.132 4.470 0.000 0.000 0.272 116 S C -0.831 173.757 174.600 -0.021 0.000 1.140 116 S CA -0.398 57.825 58.200 0.039 0.000 0.920 116 S CB 1.871 65.222 63.200 0.251 0.000 1.083 116 S HN 0.696 nan 8.310 nan 0.000 0.476 117 I N 2.562 122.971 120.570 -0.268 0.000 2.509 117 I HA 0.666 4.836 4.170 0.000 0.000 0.293 117 I C -1.984 173.868 176.117 -0.442 0.000 1.020 117 I CA -1.081 60.162 61.300 -0.095 0.000 1.088 117 I CB 1.004 39.078 38.000 0.123 0.000 1.267 117 I HN 0.584 nan 8.210 nan 0.000 0.430 118 F N 7.144 127.038 119.950 -0.093 0.000 2.499 118 F HA 0.528 5.055 4.527 0.000 0.000 0.333 118 F C -2.399 173.156 175.800 -0.409 0.000 1.138 118 F CA -2.343 55.520 58.000 -0.229 0.000 0.945 118 F CB 1.264 40.145 39.000 -0.200 0.000 1.181 118 F HN 0.228 nan 8.300 nan 0.000 0.435 119 P HA 0.230 nan 4.420 nan 0.000 0.274 119 P C -2.555 174.486 177.300 -0.432 0.000 1.231 119 P CA -1.361 61.222 63.100 -0.862 0.000 0.790 119 P CB 0.220 31.154 31.700 -1.277 0.000 0.951 120 P HA -0.046 nan 4.420 nan 0.000 0.260 120 P C -0.113 177.069 177.300 -0.197 0.000 1.172 120 P CA 0.504 63.365 63.100 -0.397 0.000 0.760 120 P CB -0.106 31.188 31.700 -0.677 0.000 0.773 121 S N 1.749 117.361 115.700 -0.147 0.000 2.537 121 S HA 0.019 4.489 4.470 0.000 0.000 0.286 121 S C 1.332 175.903 174.600 -0.048 0.000 1.299 121 S CA 0.004 58.156 58.200 -0.080 0.000 1.067 121 S CB 0.238 63.394 63.200 -0.073 0.000 0.864 121 S HN 0.453 nan 8.310 nan 0.000 0.494 122 S N 1.911 117.601 115.700 -0.016 0.000 2.440 122 S HA -0.228 4.242 4.470 0.000 0.000 0.240 122 S C 1.463 176.061 174.600 -0.003 0.000 1.014 122 S CA 1.278 59.483 58.200 0.008 0.000 0.980 122 S CB -0.571 62.637 63.200 0.013 0.000 0.775 122 S HN 0.889 nan 8.310 nan 0.000 0.499 123 E N 1.157 121.346 120.200 -0.018 0.000 2.072 123 E HA -0.155 4.196 4.350 0.000 0.000 0.190 123 E C 2.344 178.927 176.600 -0.029 0.000 0.982 123 E CA 0.895 57.282 56.400 -0.022 0.000 0.803 123 E CB -0.153 29.530 29.700 -0.028 0.000 0.755 123 E HN 0.679 nan 8.360 nan 0.000 0.453 124 Q N 0.195 119.967 119.800 -0.047 0.000 2.172 124 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 124 Q C 2.246 178.221 176.000 -0.041 0.000 0.964 124 Q CA 0.670 56.438 55.803 -0.058 0.000 0.855 124 Q CB 0.058 28.739 28.738 -0.094 0.000 0.918 124 Q HN 0.335 nan 8.270 nan 0.000 0.444 125 L N 0.058 121.266 121.223 -0.025 0.000 2.079 125 L HA -0.229 4.111 4.340 0.000 0.000 0.210 125 L C 2.366 179.245 176.870 0.015 0.000 1.081 125 L CA 1.523 56.370 54.840 0.013 0.000 0.752 125 L CB -0.561 41.533 42.059 0.058 0.000 0.896 125 L HN 0.280 nan 8.230 nan 0.000 0.433 126 T N -1.028 113.529 114.554 0.005 0.000 2.737 126 T HA -0.201 4.149 4.350 0.000 0.000 0.269 126 T C 2.066 176.767 174.700 0.001 0.000 1.040 126 T CA 1.722 63.825 62.100 0.004 0.000 1.142 126 T CB -0.151 68.716 68.868 -0.002 0.000 0.861 126 T HN 0.347 nan 8.240 nan 0.000 0.456 127 S N -0.113 115.583 115.700 -0.007 0.000 2.382 127 S HA 0.151 4.621 4.470 0.000 0.000 0.228 127 S C 1.978 176.577 174.600 -0.003 0.000 1.027 127 S CA 1.157 59.351 58.200 -0.010 0.000 0.991 127 S CB -0.279 62.908 63.200 -0.021 0.000 0.823 127 S HN 0.794 nan 8.310 nan 0.000 0.469 128 G N 0.117 108.919 108.800 0.003 0.000 2.205 128 G HA2 -0.019 3.941 3.960 0.000 0.000 0.180 128 G HA3 -0.019 3.941 3.960 0.000 0.000 0.180 128 G C 0.136 175.044 174.900 0.013 0.000 1.004 128 G CA -0.280 44.828 45.100 0.015 0.000 0.670 128 G HN 0.851 nan 8.290 nan 0.000 0.496 129 G N -0.726 108.067 108.800 -0.011 0.000 2.667 129 G HA2 1.000 4.960 3.960 0.000 0.000 0.310 129 G HA3 1.000 4.960 3.960 0.000 0.000 0.310 129 G C -0.440 174.410 174.900 -0.082 0.000 1.259 129 G CA -0.012 45.067 45.100 -0.035 0.000 1.019 129 G HN 1.637 nan 8.290 nan 0.000 0.496 130 A N -0.826 121.900 122.820 -0.156 0.000 2.547 130 A HA 0.765 5.086 4.320 0.000 0.000 0.297 130 A C -0.767 176.612 177.584 -0.343 0.000 1.056 130 A CA -0.476 51.368 52.037 -0.321 0.000 0.688 130 A CB 1.634 20.287 19.000 -0.579 0.000 1.282 130 A HN 1.005 nan 8.150 nan 0.000 0.400 131 S N 0.743 116.217 115.700 -0.376 0.000 2.779 131 S HA 0.552 5.023 4.470 0.000 0.000 0.293 131 S C -0.489 173.883 174.600 -0.381 0.000 1.150 131 S CA -0.471 57.526 58.200 -0.337 0.000 1.057 131 S CB 1.286 64.347 63.200 -0.232 0.000 1.021 131 S HN 1.568 nan 8.310 nan 0.000 0.485 132 V N 1.731 121.374 119.914 -0.452 0.000 2.394 132 V HA 0.777 4.897 4.120 0.000 0.000 0.282 132 V C -0.084 175.838 176.094 -0.286 0.000 1.031 132 V CA -0.652 61.414 62.300 -0.390 0.000 0.881 132 V CB 1.214 32.771 31.823 -0.444 0.000 0.982 132 V HN 0.489 nan 8.190 nan 0.000 0.451 133 V N 4.673 124.515 119.914 -0.119 0.000 2.513 133 V HA 0.476 4.596 4.120 0.000 0.000 0.299 133 V C -0.140 176.000 176.094 0.077 0.000 1.035 133 V CA -0.283 61.945 62.300 -0.120 0.000 0.889 133 V CB 1.726 33.280 31.823 -0.449 0.000 0.988 133 V HN 1.183 nan 8.190 nan 0.000 0.440 134 c N 6.697 125.384 118.600 0.145 0.000 2.369 134 c HA 0.701 5.271 4.570 0.000 0.000 0.322 134 c C -0.798 173.288 174.090 -0.006 0.000 1.258 134 c CA -0.754 55.663 56.329 0.146 0.000 1.487 134 c CB -0.027 42.533 42.510 0.084 0.000 2.165 134 c HN 0.664 nan 8.230 nan 0.000 0.483 135 F N 5.529 125.614 119.950 0.225 0.000 2.420 135 F HA 0.632 5.159 4.527 0.000 0.000 0.342 135 F C 0.127 175.987 175.800 0.100 0.000 1.113 135 F CA -1.010 57.078 58.000 0.147 0.000 1.059 135 F CB 1.426 40.546 39.000 0.201 0.000 1.128 135 F HN 0.351 nan 8.300 nan 0.000 0.475 136 L N 4.741 126.137 121.223 0.288 0.000 2.495 136 L HA 0.378 4.718 4.340 0.000 0.000 0.248 136 L C -0.575 176.443 176.870 0.247 0.000 1.229 136 L CA -0.404 54.584 54.840 0.247 0.000 0.942 136 L CB 0.037 42.222 42.059 0.211 0.000 1.242 136 L HN 0.440 nan 8.230 nan 0.000 0.484 137 N N 0.886 119.685 118.700 0.165 0.000 2.495 137 N HA 0.263 5.003 4.740 0.000 0.000 0.280 137 N C -0.021 175.511 175.510 0.036 0.000 1.168 137 N CA -0.638 52.436 53.050 0.040 0.000 0.978 137 N CB 0.372 38.859 38.487 -0.001 0.000 1.191 137 N HN 0.233 nan 8.380 nan 0.000 0.497 138 N N -0.214 118.450 118.700 -0.059 0.000 2.650 138 N HA -0.208 4.532 4.740 0.000 0.000 0.272 138 N C -1.508 174.065 175.510 0.106 0.000 1.058 138 N CA 0.691 53.734 53.050 -0.012 0.000 0.765 138 N CB -1.289 37.217 38.487 0.030 0.000 0.902 138 N HN 0.458 nan 8.380 nan 0.000 0.551 139 F N -0.951 119.109 119.950 0.182 0.000 2.577 139 F HA 0.809 5.336 4.527 0.000 0.000 0.318 139 F C -0.806 175.212 175.800 0.363 0.000 1.065 139 F CA -1.769 56.337 58.000 0.177 0.000 0.929 139 F CB 1.384 40.325 39.000 -0.098 0.000 1.237 139 F HN 0.072 nan 8.300 nan 0.000 0.468 140 Y N 2.217 122.910 120.300 0.654 0.000 2.399 140 Y HA 0.558 5.108 4.550 0.000 0.000 0.327 140 Y C -3.066 173.178 175.900 0.575 0.000 1.111 140 Y CA -2.386 56.074 58.100 0.601 0.000 1.047 140 Y CB 2.697 41.395 38.460 0.398 0.000 1.259 140 Y HN 0.458 nan 8.280 nan 0.000 0.434 141 P HA 0.087 nan 4.420 nan 0.000 0.269 141 P C 0.129 177.420 177.300 -0.016 0.000 1.215 141 P CA -0.024 62.914 63.100 -0.269 0.000 0.780 141 P CB 0.810 32.428 31.700 -0.137 0.000 0.898 142 K N 1.689 121.815 120.400 -0.457 0.000 2.360 142 K HA -0.166 4.154 4.320 0.000 0.000 0.201 142 K C -0.107 176.454 176.600 -0.066 0.000 1.046 142 K CA 1.001 57.021 56.287 -0.445 0.000 0.940 142 K CB -0.368 31.322 32.500 -1.350 0.000 0.748 142 K HN 0.467 nan 8.250 nan 0.000 0.465 143 D N 0.570 120.884 120.400 -0.143 0.000 2.417 143 D HA 0.220 4.860 4.640 0.000 0.000 0.250 143 D C -0.761 175.505 176.300 -0.057 0.000 1.166 143 D CA 0.589 54.533 54.000 -0.093 0.000 0.881 143 D CB 0.474 41.227 40.800 -0.077 0.000 1.164 143 D HN 0.172 nan 8.370 nan 0.000 0.467 144 I N 2.542 123.103 120.570 -0.015 0.000 2.800 144 I HA 0.167 4.337 4.170 0.000 0.000 0.294 144 I C -1.718 174.421 176.117 0.038 0.000 1.538 144 I CA -0.735 60.509 61.300 -0.094 0.000 1.010 144 I CB 1.843 39.519 38.000 -0.542 0.000 1.381 144 I HN 0.358 nan 8.210 nan 0.000 0.462 145 N N 5.150 123.837 118.700 -0.022 0.000 2.372 145 N HA 0.662 5.402 4.740 0.000 0.000 0.285 145 N C -2.069 173.399 175.510 -0.070 0.000 1.008 145 N CA -0.383 52.664 53.050 -0.004 0.000 0.880 145 N CB 2.102 40.586 38.487 -0.004 0.000 1.239 145 N HN 0.261 nan 8.380 nan 0.000 0.484 146 V N 3.589 123.454 119.914 -0.082 0.000 2.495 146 V HA 0.449 4.569 4.120 0.000 0.000 0.298 146 V C -0.684 175.302 176.094 -0.181 0.000 1.031 146 V CA -0.613 61.579 62.300 -0.180 0.000 0.871 146 V CB 1.510 33.188 31.823 -0.242 0.000 0.988 146 V HN 0.691 nan 8.190 nan 0.000 0.432 147 K N 4.471 124.728 120.400 -0.239 0.000 2.345 147 K HA 0.429 4.750 4.320 0.000 0.000 0.255 147 K C -1.540 174.899 176.600 -0.269 0.000 0.934 147 K CA -0.467 55.719 56.287 -0.169 0.000 0.801 147 K CB 2.393 34.841 32.500 -0.087 0.000 1.137 147 K HN 0.572 nan 8.250 nan 0.000 0.424 148 W N 2.807 124.112 121.300 0.007 0.000 2.376 148 W HA 0.299 4.959 4.660 0.000 0.000 0.312 148 W C -0.073 176.446 176.519 -0.000 0.000 1.060 148 W CA -0.635 56.719 57.345 0.016 0.000 1.221 148 W CB 1.307 30.783 29.460 0.028 0.000 1.281 148 W HN 0.175 nan 8.180 nan 0.000 0.456 149 K N 5.222 125.780 120.400 0.265 0.000 2.425 149 K HA 0.421 4.741 4.320 0.000 0.000 0.259 149 K C -0.601 176.018 176.600 0.031 0.000 0.978 149 K CA -0.673 55.679 56.287 0.109 0.000 0.883 149 K CB 1.566 34.087 32.500 0.035 0.000 1.110 149 K HN 0.393 nan 8.250 nan 0.000 0.436 150 I N 4.225 124.752 120.570 -0.071 0.000 2.276 150 I HA 0.050 4.221 4.170 0.000 0.000 0.290 150 I C -0.783 175.172 176.117 -0.269 0.000 1.109 150 I CA -0.230 60.882 61.300 -0.313 0.000 1.229 150 I CB 0.293 38.065 38.000 -0.380 0.000 1.452 150 I HN 0.636 nan 8.210 nan 0.000 0.497 151 D N 5.303 125.554 120.400 -0.248 0.000 4.161 151 D HA -0.096 4.544 4.640 0.000 0.000 0.246 151 D C 0.592 176.849 176.300 -0.071 0.000 1.064 151 D CA 1.541 55.467 54.000 -0.124 0.000 1.187 151 D CB -0.694 40.097 40.800 -0.016 0.000 0.871 151 D HN 0.976 nan 8.370 nan 0.000 0.413 152 G N 1.554 110.315 108.800 -0.065 0.000 2.707 152 G HA2 -0.261 3.700 3.960 0.000 0.000 0.279 152 G HA3 -0.261 3.700 3.960 0.000 0.000 0.279 152 G C 1.237 176.120 174.900 -0.027 0.000 1.345 152 G CA 0.987 46.064 45.100 -0.038 0.000 0.912 152 G HN 1.313 nan 8.290 nan 0.000 0.563 153 S N -0.526 115.165 115.700 -0.017 0.000 2.511 153 S HA -0.308 4.162 4.470 0.000 0.000 0.279 153 S C 1.316 175.914 174.600 -0.004 0.000 1.169 153 S CA 2.785 60.980 58.200 -0.008 0.000 1.101 153 S CB -0.413 62.783 63.200 -0.006 0.000 0.979 153 S HN 0.990 nan 8.310 nan 0.000 0.460 154 E N 2.119 122.313 120.200 -0.010 0.000 2.026 154 E HA 0.091 4.442 4.350 0.000 0.000 0.249 154 E C 0.642 177.235 176.600 -0.012 0.000 1.273 154 E CA 0.096 56.490 56.400 -0.010 0.000 0.991 154 E CB 0.051 29.743 29.700 -0.014 0.000 1.076 154 E HN 0.684 nan 8.360 nan 0.000 0.438 155 R N 1.555 122.063 120.500 0.013 0.000 2.527 155 R HA 0.553 4.893 4.340 0.000 0.000 0.236 155 R C 0.179 176.511 176.300 0.054 0.000 1.257 155 R CA -0.585 55.543 56.100 0.047 0.000 1.088 155 R CB 0.627 30.957 30.300 0.050 0.000 1.396 155 R HN 0.242 nan 8.270 nan 0.000 0.571 156 Q N -1.482 118.380 119.800 0.102 0.000 2.832 156 Q HA 0.345 4.686 4.340 0.000 0.000 0.331 156 Q C -1.507 174.557 176.000 0.105 0.000 0.833 156 Q CA -1.091 54.763 55.803 0.085 0.000 0.794 156 Q CB 2.208 30.982 28.738 0.060 0.000 1.387 156 Q HN 0.851 nan 8.270 nan 0.000 0.508 157 N N -1.713 117.032 118.700 0.074 0.000 2.647 157 N HA 0.529 5.270 4.740 0.000 0.000 0.266 157 N C -0.024 175.513 175.510 0.044 0.000 1.373 157 N CA 0.060 53.154 53.050 0.073 0.000 0.807 157 N CB 1.761 40.281 38.487 0.055 0.000 1.513 157 N HN 0.773 nan 8.380 nan 0.000 0.505 158 G N -1.319 107.505 108.800 0.040 0.000 2.167 158 G HA2 -0.060 3.901 3.960 0.000 0.000 0.194 158 G HA3 -0.060 3.901 3.960 0.000 0.000 0.194 158 G C -0.650 174.248 174.900 -0.003 0.000 1.027 158 G CA 0.115 45.221 45.100 0.010 0.000 0.717 158 G HN 1.170 nan 8.290 nan 0.000 0.501 159 V N -0.531 119.412 119.914 0.048 0.000 2.680 159 V HA 0.918 5.038 4.120 0.000 0.000 0.309 159 V C -0.555 175.597 176.094 0.097 0.000 1.052 159 V CA -1.310 61.038 62.300 0.080 0.000 0.908 159 V CB 1.899 33.885 31.823 0.273 0.000 1.001 159 V HN 0.404 nan 8.190 nan 0.000 0.431 160 L N 5.339 126.614 121.223 0.087 0.000 2.334 160 L HA 0.725 5.065 4.340 0.000 0.000 0.276 160 L C -0.218 176.704 176.870 0.087 0.000 1.014 160 L CA -0.058 54.831 54.840 0.080 0.000 0.815 160 L CB 1.978 44.066 42.059 0.048 0.000 1.268 160 L HN 0.784 nan 8.230 nan 0.000 0.428 161 N N 0.835 119.584 118.700 0.081 0.000 2.262 161 N HA 0.714 5.455 4.740 0.000 0.000 0.295 161 N C -1.509 174.035 175.510 0.056 0.000 1.161 161 N CA -0.542 52.511 53.050 0.005 0.000 0.767 161 N CB 2.267 40.736 38.487 -0.030 0.000 1.499 161 N HN 0.423 nan 8.380 nan 0.000 0.476 162 S N 0.285 115.956 115.700 -0.048 0.000 2.548 162 S HA 0.498 4.968 4.470 0.000 0.000 0.278 162 S C -1.800 172.845 174.600 0.074 0.000 1.150 162 S CA -0.718 57.570 58.200 0.147 0.000 0.907 162 S CB 0.607 63.889 63.200 0.137 0.000 1.108 162 S HN 0.404 nan 8.310 nan 0.000 0.459 163 W N 2.721 124.107 121.300 0.143 0.000 2.578 163 W HA 0.423 5.083 4.660 0.000 0.000 0.353 163 W C 0.865 177.473 176.519 0.148 0.000 1.088 163 W CA -0.643 56.795 57.345 0.154 0.000 1.235 163 W CB 1.857 31.412 29.460 0.159 0.000 1.362 163 W HN 0.824 nan 8.180 nan 0.000 0.592 164 T N -1.254 113.525 114.554 0.376 0.000 2.891 164 T HA 0.342 4.692 4.350 0.000 0.000 0.294 164 T C -0.898 174.001 174.700 0.332 0.000 1.065 164 T CA -0.378 61.880 62.100 0.263 0.000 0.936 164 T CB 1.211 70.153 68.868 0.122 0.000 1.415 164 T HN 0.130 nan 8.240 nan 0.000 0.572 165 D N -0.312 120.215 120.400 0.212 0.000 2.433 165 D HA 0.265 4.905 4.640 0.000 0.000 0.236 165 D C -0.566 175.710 176.300 -0.040 0.000 1.026 165 D CA -0.495 53.611 54.000 0.177 0.000 0.884 165 D CB 1.423 42.307 40.800 0.141 0.000 1.384 165 D HN 0.468 nan 8.370 nan 0.000 0.477 166 Q N 1.505 121.174 119.800 -0.219 0.000 2.618 166 Q HA -0.124 4.217 4.340 0.000 0.000 0.344 166 Q C -0.665 175.188 176.000 -0.244 0.000 1.073 166 Q CA 0.731 56.214 55.803 -0.533 0.000 1.105 166 Q CB 0.313 28.884 28.738 -0.278 0.000 1.028 166 Q HN 0.449 nan 8.270 nan 0.000 0.397 167 D N 0.999 121.252 120.400 -0.246 0.000 2.455 167 D HA -0.032 4.608 4.640 0.000 0.000 0.241 167 D C 0.255 176.509 176.300 -0.076 0.000 1.138 167 D CA 0.410 54.338 54.000 -0.120 0.000 0.877 167 D CB 0.803 41.541 40.800 -0.104 0.000 1.187 167 D HN 0.315 nan 8.370 nan 0.000 0.451 168 S N 2.658 118.335 115.700 -0.038 0.000 2.603 168 S HA -0.003 4.467 4.470 0.000 0.000 0.229 168 S C 1.245 175.837 174.600 -0.013 0.000 0.972 168 S CA 0.318 58.509 58.200 -0.014 0.000 0.935 168 S CB 0.031 63.234 63.200 0.005 0.000 0.769 168 S HN 0.482 nan 8.310 nan 0.000 0.536 169 K N 0.251 120.636 120.400 -0.026 0.000 2.502 169 K HA 0.049 4.369 4.320 0.000 0.000 0.211 169 K C 0.307 176.891 176.600 -0.027 0.000 1.259 169 K CA 0.659 56.934 56.287 -0.020 0.000 0.983 169 K CB 0.667 33.159 32.500 -0.015 0.000 1.054 169 K HN 0.273 nan 8.250 nan 0.000 0.572 170 D N -1.368 119.007 120.400 -0.040 0.000 2.516 170 D HA 0.032 4.672 4.640 0.000 0.000 0.241 170 D C -0.106 176.154 176.300 -0.066 0.000 1.246 170 D CA 0.223 54.198 54.000 -0.042 0.000 0.808 170 D CB 0.468 41.251 40.800 -0.028 0.000 1.147 170 D HN -0.088 nan 8.370 nan 0.000 0.527 171 S N -0.548 115.101 115.700 -0.084 0.000 3.358 171 S HA -0.206 4.264 4.470 0.000 0.000 0.309 171 S C 0.787 175.318 174.600 -0.115 0.000 1.247 171 S CA 1.384 59.517 58.200 -0.113 0.000 0.961 171 S CB -2.765 60.368 63.200 -0.112 0.000 1.074 171 S HN 0.895 nan 8.310 nan 0.000 0.625 172 T N -1.568 112.925 114.554 -0.101 0.000 2.888 172 T HA 0.730 5.080 4.350 0.000 0.000 0.283 172 T C -0.403 174.126 174.700 -0.285 0.000 1.013 172 T CA -0.577 61.532 62.100 0.014 0.000 0.938 172 T CB 0.820 69.733 68.868 0.076 0.000 1.298 172 T HN 0.196 nan 8.240 nan 0.000 0.580 173 Y N -0.871 119.337 120.300 -0.153 0.000 2.477 173 Y HA 0.624 5.174 4.550 0.000 0.000 0.347 173 Y C 0.316 175.727 175.900 -0.816 0.000 0.981 173 Y CA -0.936 56.922 58.100 -0.404 0.000 1.033 173 Y CB 2.582 40.809 38.460 -0.388 0.000 1.245 173 Y HN 0.750 nan 8.280 nan 0.000 0.455 174 S N 3.047 118.555 115.700 -0.320 0.000 2.718 174 S HA 0.712 5.182 4.470 0.000 0.000 0.300 174 S C -0.779 173.702 174.600 -0.198 0.000 1.117 174 S CA -0.780 57.246 58.200 -0.290 0.000 1.002 174 S CB 1.635 64.756 63.200 -0.131 0.000 1.092 174 S HN 0.668 nan 8.310 nan 0.000 0.542 175 M N 0.990 120.562 119.600 -0.046 0.000 2.779 175 M HA 0.587 5.067 4.480 0.000 0.000 0.277 175 M C -1.708 174.609 176.300 0.028 0.000 1.284 175 M CA -0.496 54.727 55.300 -0.129 0.000 0.801 175 M CB 2.212 34.711 32.600 -0.170 0.000 1.712 175 M HN 0.668 nan 8.290 nan 0.000 0.453 176 S N 0.745 116.418 115.700 -0.046 0.000 2.626 176 S HA 0.487 4.957 4.470 0.000 0.000 0.275 176 S C -1.833 172.764 174.600 -0.004 0.000 1.175 176 S CA -0.420 57.847 58.200 0.111 0.000 0.982 176 S CB 1.636 64.952 63.200 0.193 0.000 1.093 176 S HN 0.681 nan 8.310 nan 0.000 0.472 177 S N 3.055 118.787 115.700 0.053 0.000 2.519 177 S HA 0.773 5.243 4.470 0.000 0.000 0.309 177 S C -1.080 173.702 174.600 0.303 0.000 1.100 177 S CA -0.251 58.048 58.200 0.165 0.000 1.059 177 S CB 1.320 64.601 63.200 0.135 0.000 1.008 177 S HN 0.725 nan 8.310 nan 0.000 0.478 178 T N 5.309 119.990 114.554 0.211 0.000 2.930 178 T HA 0.356 4.706 4.350 0.000 0.000 0.313 178 T C -1.017 173.605 174.700 -0.130 0.000 1.019 178 T CA -0.402 61.707 62.100 0.014 0.000 1.004 178 T CB 0.879 69.716 68.868 -0.052 0.000 0.987 178 T HN 0.519 nan 8.240 nan 0.000 0.456 179 L N 4.085 125.014 121.223 -0.490 0.000 2.276 179 L HA 0.546 4.886 4.340 0.000 0.000 0.286 179 L C 0.074 176.701 176.870 -0.405 0.000 1.061 179 L CA 0.340 54.824 54.840 -0.592 0.000 0.807 179 L CB 0.877 42.213 42.059 -1.206 0.000 1.177 179 L HN 0.559 nan 8.230 nan 0.000 0.429 180 T N 6.384 120.791 114.554 -0.245 0.000 3.332 180 T HA 0.384 4.734 4.350 0.000 0.000 0.385 180 T C -0.122 174.490 174.700 -0.147 0.000 1.695 180 T CA -0.417 61.564 62.100 -0.198 0.000 1.397 180 T CB -0.266 68.521 68.868 -0.135 0.000 1.100 180 T HN 0.221 nan 8.240 nan 0.000 0.669 181 L N 3.269 124.391 121.223 -0.169 0.000 2.436 181 L HA 0.421 4.761 4.340 0.000 0.000 0.265 181 L C 1.467 178.305 176.870 -0.054 0.000 1.168 181 L CA 0.049 54.846 54.840 -0.073 0.000 0.815 181 L CB 0.621 42.666 42.059 -0.022 0.000 1.109 181 L HN 0.574 nan 8.230 nan 0.000 0.462 182 T N -1.216 113.344 114.554 0.010 0.000 2.770 182 T HA 0.181 4.531 4.350 0.000 0.000 0.281 182 T C 1.162 175.918 174.700 0.093 0.000 0.981 182 T CA -0.461 61.651 62.100 0.021 0.000 0.955 182 T CB 0.466 69.350 68.868 0.028 0.000 1.060 182 T HN 0.584 nan 8.240 nan 0.000 0.531 183 K N 0.218 120.679 120.400 0.101 0.000 2.113 183 K HA -0.216 4.104 4.320 0.000 0.000 0.208 183 K C 1.744 178.455 176.600 0.184 0.000 1.047 183 K CA 1.793 58.192 56.287 0.186 0.000 0.928 183 K CB -0.335 32.236 32.500 0.119 0.000 0.716 183 K HN 0.634 nan 8.250 nan 0.000 0.446 184 D N 0.482 120.955 120.400 0.122 0.000 2.212 184 D HA -0.237 4.403 4.640 0.000 0.000 0.197 184 D C 1.769 178.158 176.300 0.148 0.000 1.004 184 D CA 1.827 55.889 54.000 0.103 0.000 0.864 184 D CB -0.095 40.752 40.800 0.079 0.000 1.027 184 D HN 0.318 nan 8.370 nan 0.000 0.455 185 E N -0.660 119.651 120.200 0.185 0.000 2.204 185 E HA -0.216 4.134 4.350 0.000 0.000 0.195 185 E C 2.056 178.925 176.600 0.447 0.000 0.990 185 E CA 0.672 57.247 56.400 0.293 0.000 0.821 185 E CB -0.284 29.545 29.700 0.215 0.000 0.750 185 E HN 0.312 nan 8.360 nan 0.000 0.477 186 Y N 1.470 121.886 120.300 0.194 0.000 2.145 186 Y HA -0.154 4.397 4.550 0.000 0.000 0.286 186 Y C 1.454 177.513 175.900 0.265 0.000 1.145 186 Y CA 2.079 60.294 58.100 0.193 0.000 1.148 186 Y CB -0.136 38.334 38.460 0.017 0.000 0.981 186 Y HN 0.123 nan 8.280 nan 0.000 0.507 187 E N -0.648 119.563 120.200 0.018 0.000 2.442 187 E HA -0.052 4.298 4.350 0.000 0.000 0.195 187 E C 2.201 178.777 176.600 -0.041 0.000 1.030 187 E CA 0.011 56.346 56.400 -0.108 0.000 0.869 187 E CB -0.022 29.634 29.700 -0.074 0.000 0.857 187 E HN 0.367 nan 8.360 nan 0.000 0.505 188 R N 0.410 120.928 120.500 0.030 0.000 2.115 188 R HA -0.054 4.286 4.340 0.000 0.000 0.230 188 R C 0.804 176.850 176.300 -0.423 0.000 1.111 188 R CA 0.993 56.985 56.100 -0.180 0.000 0.976 188 R CB 0.224 30.428 30.300 -0.160 0.000 0.870 188 R HN 0.239 nan 8.270 nan 0.000 0.445 189 H N -2.742 116.327 119.070 -0.001 0.000 2.771 189 H HA 0.175 4.731 4.556 0.000 0.000 0.344 189 H C -0.005 175.271 175.328 -0.087 0.000 1.260 189 H CA -0.798 55.195 56.048 -0.091 0.000 1.276 189 H CB 1.464 31.096 29.762 -0.216 0.000 1.881 189 H HN -0.041 nan 8.280 nan 0.000 0.615 190 N N -0.168 118.489 118.700 -0.071 0.000 2.372 190 N HA -0.082 4.658 4.740 0.000 0.000 0.242 190 N C -0.378 175.001 175.510 -0.219 0.000 1.124 190 N CA 0.264 53.270 53.050 -0.074 0.000 0.824 190 N CB 0.536 38.987 38.487 -0.059 0.000 1.468 190 N HN 0.470 nan 8.380 nan 0.000 0.470 191 S N 0.211 115.695 115.700 -0.361 0.000 2.465 191 S HA 0.421 4.891 4.470 0.000 0.000 0.279 191 S C -1.111 173.097 174.600 -0.653 0.000 1.201 191 S CA -0.415 57.555 58.200 -0.383 0.000 1.053 191 S CB 0.227 63.298 63.200 -0.216 0.000 0.953 191 S HN 0.179 nan 8.310 nan 0.000 0.488 192 Y N 1.340 121.401 120.300 -0.400 0.000 2.329 192 Y HA 0.651 5.201 4.550 0.000 0.000 0.328 192 Y C 0.419 176.318 175.900 -0.002 0.000 0.992 192 Y CA -0.444 57.494 58.100 -0.271 0.000 1.151 192 Y CB 2.442 40.515 38.460 -0.645 0.000 1.150 192 Y HN 0.878 nan 8.280 nan 0.000 0.450 193 T N 2.939 117.699 114.554 0.344 0.000 2.885 193 T HA 0.624 4.975 4.350 0.000 0.000 0.322 193 T C -1.278 173.497 174.700 0.126 0.000 1.387 193 T CA -0.543 61.724 62.100 0.277 0.000 1.041 193 T CB 0.331 69.255 68.868 0.093 0.000 1.287 193 T HN 0.729 nan 8.240 nan 0.000 0.491 194 c N 2.585 121.049 118.600 -0.228 0.000 2.397 194 c HA 0.852 5.422 4.570 0.000 0.000 0.343 194 c C -0.187 173.715 174.090 -0.313 0.000 1.188 194 c CA -0.991 54.966 56.329 -0.619 0.000 1.992 194 c CB 0.928 42.702 42.510 -1.226 0.000 2.358 194 c HN 0.817 nan 8.230 nan 0.000 0.518 195 E N 1.145 121.170 120.200 -0.292 0.000 2.114 195 E HA 0.486 4.836 4.350 0.000 0.000 0.266 195 E C -0.584 175.916 176.600 -0.167 0.000 0.896 195 E CA 0.083 56.381 56.400 -0.170 0.000 0.750 195 E CB 1.880 31.509 29.700 -0.118 0.000 1.121 195 E HN 0.881 nan 8.360 nan 0.000 0.413 196 A N 2.974 125.718 122.820 -0.126 0.000 2.294 196 A HA 0.312 4.632 4.320 0.000 0.000 0.316 196 A C 0.330 177.879 177.584 -0.059 0.000 1.359 196 A CA -0.646 51.325 52.037 -0.111 0.000 0.956 196 A CB 0.045 18.987 19.000 -0.096 0.000 1.155 196 A HN 0.461 nan 8.150 nan 0.000 0.544 197 T N 0.725 115.246 114.554 -0.055 0.000 2.753 197 T HA 0.545 4.895 4.350 0.000 0.000 0.297 197 T C -0.526 174.191 174.700 0.029 0.000 0.981 197 T CA -0.352 61.737 62.100 -0.018 0.000 0.956 197 T CB 0.083 68.936 68.868 -0.026 0.000 0.936 197 T HN 0.715 nan 8.240 nan 0.000 0.463 198 H N 2.520 121.535 119.070 -0.093 0.000 2.954 198 H HA 0.299 4.855 4.556 0.000 0.000 0.361 198 H C -0.222 175.075 175.328 -0.050 0.000 1.122 198 H CA -0.764 55.222 56.048 -0.103 0.000 1.217 198 H CB 2.035 31.706 29.762 -0.151 0.000 1.776 198 H HN 0.623 nan 8.280 nan 0.000 0.533 199 K N 2.520 122.726 120.400 -0.324 0.000 2.630 199 K HA 0.005 4.325 4.320 0.000 0.000 0.204 199 K C 0.723 177.194 176.600 -0.216 0.000 1.024 199 K CA 0.648 56.805 56.287 -0.217 0.000 1.157 199 K CB 0.112 32.515 32.500 -0.161 0.000 0.899 199 K HN 0.563 nan 8.250 nan 0.000 0.501 200 T N -2.546 111.856 114.554 -0.252 0.000 3.023 200 T HA -0.022 4.328 4.350 0.000 0.000 0.266 200 T C 0.967 175.655 174.700 -0.020 0.000 1.093 200 T CA 0.120 62.167 62.100 -0.088 0.000 1.129 200 T CB 0.257 69.160 68.868 0.060 0.000 0.899 200 T HN 0.013 nan 8.240 nan 0.000 0.491 201 S N 0.451 116.138 115.700 -0.020 0.000 2.595 201 S HA 0.479 4.950 4.470 0.000 0.000 0.281 201 S C 1.043 175.632 174.600 -0.017 0.000 1.117 201 S CA -0.194 58.004 58.200 -0.002 0.000 0.873 201 S CB 1.845 65.057 63.200 0.021 0.000 1.108 201 S HN 0.326 nan 8.310 nan 0.000 0.477 202 T N -0.115 114.432 114.554 -0.012 0.000 3.057 202 T HA 0.263 4.613 4.350 0.000 0.000 0.254 202 T C 0.379 175.072 174.700 -0.012 0.000 1.094 202 T CA 0.140 62.231 62.100 -0.015 0.000 1.088 202 T CB -0.221 68.640 68.868 -0.012 0.000 0.934 202 T HN 0.433 nan 8.240 nan 0.000 0.497 203 S N 2.272 117.968 115.700 -0.006 0.000 2.503 203 S HA 0.622 5.092 4.470 0.000 0.000 0.301 203 S C -2.901 171.695 174.600 -0.005 0.000 1.087 203 S CA -1.462 56.735 58.200 -0.006 0.000 1.042 203 S CB 1.341 64.539 63.200 -0.003 0.000 1.043 203 S HN 0.079 nan 8.310 nan 0.000 0.489 204 P HA 0.017 nan 4.420 nan 0.000 0.264 204 P C -0.744 176.547 177.300 -0.016 0.000 1.173 204 P CA 0.252 63.340 63.100 -0.020 0.000 0.761 204 P CB 0.183 31.867 31.700 -0.027 0.000 0.794 205 I N 3.608 124.165 120.570 -0.022 0.000 2.291 205 I HA 0.173 4.343 4.170 0.000 0.000 0.290 205 I C 0.008 176.101 176.117 -0.039 0.000 1.050 205 I CA -0.458 60.832 61.300 -0.016 0.000 1.245 205 I CB 0.555 38.553 38.000 -0.002 0.000 1.405 205 I HN -0.009 nan 8.210 nan 0.000 0.478 206 V N 6.716 126.614 119.914 -0.027 0.000 2.459 206 V HA 0.462 4.582 4.120 0.000 0.000 0.295 206 V C -0.048 176.039 176.094 -0.011 0.000 1.029 206 V CA -0.703 61.578 62.300 -0.033 0.000 0.874 206 V CB 2.142 33.952 31.823 -0.022 0.000 0.985 206 V HN 0.560 nan 8.190 nan 0.000 0.438 207 K N 2.261 122.656 120.400 -0.008 0.000 2.578 207 K HA 0.685 5.005 4.320 0.000 0.000 0.250 207 K C -0.835 175.820 176.600 0.091 0.000 0.955 207 K CA 0.080 56.386 56.287 0.031 0.000 0.825 207 K CB 1.920 34.433 32.500 0.021 0.000 1.151 207 K HN 0.756 nan 8.250 nan 0.000 0.432 208 S N 2.995 118.761 115.700 0.109 0.000 2.632 208 S HA 0.881 5.351 4.470 0.000 0.000 0.289 208 S C -1.652 173.088 174.600 0.233 0.000 1.115 208 S CA -0.673 57.623 58.200 0.161 0.000 0.889 208 S CB 0.457 63.700 63.200 0.072 0.000 1.116 208 S HN 0.422 nan 8.310 nan 0.000 0.486 209 F N 1.187 121.221 119.950 0.140 0.000 2.645 209 F HA 0.768 5.295 4.527 0.000 0.000 0.310 209 F C -1.316 174.596 175.800 0.186 0.000 1.102 209 F CA -0.941 57.136 58.000 0.128 0.000 0.952 209 F CB 1.037 40.106 39.000 0.115 0.000 1.326 209 F HN 0.417 nan 8.300 nan 0.000 0.456 210 N N 1.329 120.104 118.700 0.124 0.000 2.321 210 N HA 0.329 5.069 4.740 0.000 0.000 0.299 210 N C -1.242 174.446 175.510 0.297 0.000 1.048 210 N CA -0.804 52.254 53.050 0.013 0.000 0.836 210 N CB 2.226 40.733 38.487 0.033 0.000 1.269 210 N HN 0.765 nan 8.380 nan 0.000 0.486 211 R N 2.287 122.936 120.500 0.249 0.000 3.710 211 R HA 0.176 4.516 4.340 0.000 0.000 0.201 211 R C -0.881 175.482 176.300 0.105 0.000 1.641 211 R CA 0.122 56.390 56.100 0.281 0.000 1.390 211 R CB -0.963 29.353 30.300 0.028 0.000 1.341 211 R HN 0.518 nan 8.270 nan 0.000 0.728 212 N N 1.956 120.733 118.700 0.127 0.000 3.228 212 N HA 0.026 4.767 4.740 0.000 0.000 0.289 212 N C -1.125 174.418 175.510 0.055 0.000 1.419 212 N CA -0.345 52.745 53.050 0.065 0.000 1.088 212 N CB 0.908 39.431 38.487 0.059 0.000 1.357 212 N HN 0.282 nan 8.380 nan 0.000 0.504 213 E N 1.201 121.425 120.200 0.040 0.000 2.222 213 E HA 0.066 4.416 4.350 0.000 0.000 0.312 213 E C -0.497 176.114 176.600 0.018 0.000 1.263 213 E CA -0.118 56.301 56.400 0.032 0.000 1.356 213 E CB -0.399 29.317 29.700 0.026 0.000 1.180 213 E HN 0.446 nan 8.360 nan 0.000 0.494 214 C N 0.000 119.312 119.300 0.020 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.025 59.018 0.012 0.000 1.963 214 C CB 0.000 27.745 27.740 0.009 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568