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 2w9e_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPAI MSASPGEKVT MTcSASSSVS YMHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLASGVPAR FSGSGSGTSY SLTISSMEAE DAATYFcHQW RSNPYTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTGGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.002 176.000 0.004 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 1 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 2 I N 0.931 121.506 120.570 0.008 0.000 2.662 2 I HA 0.067 4.229 4.170 -0.012 0.000 0.285 2 I C 0.064 176.196 176.117 0.025 0.000 1.161 2 I CA -0.202 61.109 61.300 0.018 0.000 1.415 2 I CB 0.619 38.631 38.000 0.020 0.000 1.385 2 I HN 0.159 nan 8.210 nan 0.000 0.552 3 V N 8.404 128.336 119.914 0.030 0.000 2.389 3 V HA 0.189 4.302 4.120 -0.012 0.000 0.264 3 V C 0.344 176.464 176.094 0.043 0.000 1.049 3 V CA -0.419 61.905 62.300 0.040 0.000 0.932 3 V CB 0.644 32.491 31.823 0.040 0.000 1.011 3 V HN 0.434 nan 8.190 nan 0.000 0.475 4 L N 5.323 126.576 121.223 0.049 0.000 2.281 4 L HA 0.432 4.764 4.340 -0.012 0.000 0.285 4 L C 0.299 177.213 176.870 0.073 0.000 1.074 4 L CA 0.018 54.886 54.840 0.047 0.000 0.817 4 L CB 1.087 43.160 42.059 0.023 0.000 1.168 4 L HN 0.576 nan 8.230 nan 0.000 0.434 5 T N 2.938 117.536 114.554 0.074 0.000 2.809 5 T HA 0.333 4.676 4.350 -0.012 0.000 0.296 5 T C -0.214 174.547 174.700 0.102 0.000 1.015 5 T CA -0.627 61.525 62.100 0.085 0.000 0.954 5 T CB 1.219 70.130 68.868 0.073 0.000 0.950 5 T HN 0.484 nan 8.240 nan 0.000 0.450 6 Q N 1.963 121.833 119.800 0.117 0.000 2.230 6 Q HA 0.678 5.011 4.340 -0.012 0.000 0.248 6 Q C -0.132 175.940 176.000 0.120 0.000 0.915 6 Q CA -0.670 55.219 55.803 0.143 0.000 0.900 6 Q CB 1.367 30.207 28.738 0.169 0.000 1.229 6 Q HN 0.833 nan 8.270 nan 0.000 0.439 7 S N 0.796 116.573 115.700 0.128 0.000 2.550 7 S HA 0.654 5.117 4.470 -0.012 0.000 0.270 7 S C -2.907 171.743 174.600 0.084 0.000 1.145 7 S CA -1.436 56.819 58.200 0.092 0.000 0.852 7 S CB 1.964 65.209 63.200 0.074 0.000 1.119 7 S HN 0.318 nan 8.310 nan 0.000 0.465 8 P HA 0.371 nan 4.420 nan 0.000 0.276 8 P C 0.802 178.133 177.300 0.051 0.000 1.261 8 P CA -0.364 62.764 63.100 0.048 0.000 0.800 8 P CB 0.619 32.338 31.700 0.032 0.000 1.066 9 A N 1.550 124.396 122.820 0.043 0.000 1.930 9 A HA -0.003 4.310 4.320 -0.012 0.000 0.217 9 A C 1.213 178.814 177.584 0.028 0.000 1.175 9 A CA 1.398 53.459 52.037 0.039 0.000 0.627 9 A CB -0.745 18.276 19.000 0.035 0.000 0.815 9 A HN 0.646 nan 8.150 nan 0.000 0.443 10 I N -2.441 118.144 120.570 0.025 0.000 2.752 10 I HA 0.637 4.800 4.170 -0.012 0.000 0.295 10 I C -1.416 174.716 176.117 0.025 0.000 1.219 10 I CA -0.982 60.332 61.300 0.023 0.000 1.030 10 I CB 1.955 39.963 38.000 0.014 0.000 1.259 10 I HN 0.189 nan 8.210 nan 0.000 0.423 11 M N 6.789 126.408 119.600 0.031 0.000 2.265 11 M HA 0.305 4.778 4.480 -0.012 0.000 0.251 11 M C -1.757 174.566 176.300 0.039 0.000 1.005 11 M CA -0.239 55.078 55.300 0.028 0.000 0.998 11 M CB 1.549 34.160 32.600 0.019 0.000 2.070 11 M HN 0.662 nan 8.290 nan 0.000 0.476 12 S N 3.839 119.564 115.700 0.042 0.000 2.457 12 S HA 0.913 5.376 4.470 -0.012 0.000 0.289 12 S C -0.665 173.964 174.600 0.048 0.000 1.163 12 S CA -0.168 58.070 58.200 0.064 0.000 1.078 12 S CB 1.233 64.480 63.200 0.079 0.000 0.987 12 S HN 0.795 nan 8.310 nan 0.000 0.482 13 A N 3.859 126.707 122.820 0.047 0.000 2.401 13 A HA 0.780 5.093 4.320 -0.012 0.000 0.310 13 A C -0.083 177.517 177.584 0.026 0.000 1.075 13 A CA -0.794 51.256 52.037 0.021 0.000 0.746 13 A CB 1.592 20.587 19.000 -0.008 0.000 1.277 13 A HN 0.813 nan 8.150 nan 0.000 0.425 14 S N 2.743 118.450 115.700 0.012 0.000 2.584 14 S HA 0.568 5.030 4.470 -0.012 0.000 0.273 14 S C -2.438 172.154 174.600 -0.014 0.000 1.311 14 S CA -0.927 57.276 58.200 0.004 0.000 1.034 14 S CB 0.584 63.786 63.200 0.002 0.000 0.939 14 S HN 0.658 nan 8.310 nan 0.000 0.513 15 P HA 0.215 nan 4.420 nan 0.000 0.271 15 P C 0.893 178.174 177.300 -0.030 0.000 1.218 15 P CA 0.440 63.523 63.100 -0.027 0.000 0.780 15 P CB 0.373 32.054 31.700 -0.031 0.000 0.901 16 G N 1.094 109.872 108.800 -0.037 0.000 2.234 16 G HA2 -0.248 3.704 3.960 -0.012 0.000 0.260 16 G HA3 -0.248 3.704 3.960 -0.012 0.000 0.260 16 G C 0.204 175.075 174.900 -0.049 0.000 0.987 16 G CA -0.055 45.021 45.100 -0.041 0.000 0.625 16 G HN 0.606 nan 8.290 nan 0.000 0.532 17 E N 0.796 120.966 120.200 -0.049 0.000 2.398 17 E HA 0.282 4.625 4.350 -0.012 0.000 0.263 17 E C 0.608 177.162 176.600 -0.078 0.000 1.046 17 E CA -0.105 56.263 56.400 -0.054 0.000 0.908 17 E CB 0.568 30.242 29.700 -0.044 0.000 0.963 17 E HN 0.375 nan 8.360 nan 0.000 0.431 18 K N 1.684 122.038 120.400 -0.076 0.000 2.326 18 K HA 0.204 4.517 4.320 -0.012 0.000 0.275 18 K C -1.172 175.367 176.600 -0.101 0.000 1.018 18 K CA -0.258 55.970 56.287 -0.098 0.000 0.962 18 K CB 0.704 33.155 32.500 -0.082 0.000 0.953 18 K HN 0.150 nan 8.250 nan 0.000 0.475 19 V N 3.509 123.341 119.914 -0.137 0.000 2.623 19 V HA 0.322 4.435 4.120 -0.012 0.000 0.304 19 V C -1.099 174.900 176.094 -0.159 0.000 1.054 19 V CA -0.741 61.476 62.300 -0.138 0.000 0.882 19 V CB 2.265 33.992 31.823 -0.160 0.000 1.002 19 V HN 0.976 nan 8.190 nan 0.000 0.424 20 T N 5.208 119.690 114.554 -0.120 0.000 2.841 20 T HA 0.703 5.046 4.350 -0.012 0.000 0.285 20 T C -0.470 174.177 174.700 -0.088 0.000 0.991 20 T CA -0.588 61.441 62.100 -0.118 0.000 0.966 20 T CB 1.492 70.313 68.868 -0.078 0.000 0.962 20 T HN 0.696 nan 8.240 nan 0.000 0.438 21 M N 1.066 120.601 119.600 -0.109 0.000 2.535 21 M HA 0.777 5.250 4.480 -0.012 0.000 0.314 21 M C -0.439 175.914 176.300 0.089 0.000 1.153 21 M CA -0.792 54.498 55.300 -0.016 0.000 0.924 21 M CB 2.172 34.758 32.600 -0.023 0.000 1.710 21 M HN 0.596 nan 8.290 nan 0.000 0.451 22 T N -0.792 113.877 114.554 0.191 0.000 2.940 22 T HA 0.700 5.043 4.350 -0.012 0.000 0.288 22 T C -0.862 174.063 174.700 0.376 0.000 1.033 22 T CA -0.758 61.508 62.100 0.277 0.000 1.033 22 T CB 1.790 70.756 68.868 0.164 0.000 1.079 22 T HN 0.983 nan 8.240 nan 0.000 0.496 23 c N 2.367 121.195 118.600 0.379 0.000 2.505 23 c HA 0.781 5.343 4.570 -0.012 0.000 0.342 23 c C -0.243 173.964 174.090 0.195 0.000 1.121 23 c CA -0.381 56.081 56.329 0.222 0.000 1.306 23 c CB 0.233 42.751 42.510 0.014 0.000 1.897 23 c HN 1.112 nan 8.230 nan 0.000 0.446 24 S N 4.390 120.172 115.700 0.138 0.000 2.472 24 S HA 0.854 5.317 4.470 -0.012 0.000 0.303 24 S C -0.161 174.497 174.600 0.097 0.000 1.099 24 S CA 0.031 58.307 58.200 0.126 0.000 1.077 24 S CB 1.313 64.572 63.200 0.098 0.000 1.031 24 S HN 1.578 nan 8.310 nan 0.000 0.487 25 A N 2.939 125.822 122.820 0.106 0.000 2.324 25 A HA 0.607 4.919 4.320 -0.012 0.000 0.330 25 A C 1.155 178.777 177.584 0.063 0.000 1.165 25 A CA -0.177 51.904 52.037 0.073 0.000 0.813 25 A CB 0.998 20.043 19.000 0.075 0.000 1.197 25 A HN 1.302 nan 8.150 nan 0.000 0.484 26 S N 1.389 117.117 115.700 0.047 0.000 2.368 26 S HA -0.019 4.443 4.470 -0.012 0.000 0.224 26 S C 0.844 175.466 174.600 0.037 0.000 1.029 26 S CA 1.326 59.550 58.200 0.039 0.000 0.988 26 S CB -0.400 62.819 63.200 0.032 0.000 0.838 26 S HN 0.895 nan 8.310 nan 0.000 0.462 27 S N 0.611 116.333 115.700 0.038 0.000 2.638 27 S HA 0.625 5.088 4.470 -0.012 0.000 0.302 27 S C -0.537 174.093 174.600 0.049 0.000 1.096 27 S CA -0.753 57.469 58.200 0.037 0.000 0.953 27 S CB 1.637 64.855 63.200 0.029 0.000 1.107 27 S HN 0.312 nan 8.310 nan 0.000 0.503 28 S N 1.068 116.797 115.700 0.048 0.000 2.533 28 S HA 0.417 4.880 4.470 -0.012 0.000 0.282 28 S C -0.076 174.561 174.600 0.060 0.000 1.304 28 S CA -0.577 57.662 58.200 0.064 0.000 1.063 28 S CB -0.586 62.642 63.200 0.046 0.000 0.881 28 S HN 0.840 nan 8.310 nan 0.000 0.493 29 V N 2.935 122.900 119.914 0.085 0.000 2.919 29 V HA 0.671 4.784 4.120 -0.012 0.000 0.316 29 V C 0.705 176.814 176.094 0.025 0.000 1.077 29 V CA -0.544 61.769 62.300 0.022 0.000 0.977 29 V CB 1.484 33.254 31.823 -0.088 0.000 1.039 29 V HN 0.754 nan 8.190 nan 0.000 0.441 30 S N 0.831 116.499 115.700 -0.052 0.000 2.427 30 S HA 0.367 4.830 4.470 -0.012 0.000 0.224 30 S C -0.242 174.104 174.600 -0.423 0.000 1.047 30 S CA 0.739 58.813 58.200 -0.211 0.000 0.953 30 S CB -0.171 62.884 63.200 -0.241 0.000 0.824 30 S HN 0.779 nan 8.310 nan 0.000 0.502 31 Y N -0.199 120.037 120.300 -0.106 0.000 2.512 31 Y HA 0.663 5.205 4.550 -0.013 0.000 0.348 31 Y C -0.399 175.165 175.900 -0.560 0.000 0.990 31 Y CA -1.122 56.833 58.100 -0.242 0.000 1.033 31 Y CB 1.366 39.664 38.460 -0.270 0.000 1.259 31 Y HN 0.012 nan 8.280 nan 0.000 0.461 32 M N 2.643 121.939 119.600 -0.507 0.000 2.528 32 M HA 0.490 4.963 4.480 -0.012 0.000 0.321 32 M C -1.475 174.478 176.300 -0.578 0.000 1.153 32 M CA -0.247 54.652 55.300 -0.669 0.000 0.951 32 M CB 1.209 33.299 32.600 -0.849 0.000 1.705 32 M HN 0.620 nan 8.290 nan 0.000 0.451 33 H N 1.845 120.720 119.070 -0.324 0.000 2.621 33 H HA 0.474 5.023 4.556 -0.012 0.000 0.360 33 H C -1.669 173.621 175.328 -0.065 0.000 1.163 33 H CA -0.279 55.704 56.048 -0.109 0.000 1.194 33 H CB 1.162 30.841 29.762 -0.138 0.000 1.649 33 H HN 0.733 nan 8.280 nan 0.000 0.532 34 W N 1.275 122.749 121.300 0.290 0.000 2.785 34 W HA 0.382 5.038 4.660 -0.008 0.000 0.333 34 W C -1.125 175.579 176.519 0.309 0.000 1.062 34 W CA -0.577 57.008 57.345 0.401 0.000 1.233 34 W CB 0.970 30.638 29.460 0.348 0.000 1.413 34 W HN 0.389 nan 8.180 nan 0.000 0.489 35 Y N 1.072 121.706 120.300 0.558 0.000 2.509 35 Y HA 0.438 4.981 4.550 -0.012 0.000 0.341 35 Y C 0.006 176.027 175.900 0.202 0.000 1.038 35 Y CA -1.623 56.715 58.100 0.396 0.000 1.089 35 Y CB 2.022 40.682 38.460 0.333 0.000 1.241 35 Y HN 0.347 nan 8.280 nan 0.000 0.468 36 Q N 2.401 122.211 119.800 0.018 0.000 2.312 36 Q HA 0.420 4.753 4.340 -0.012 0.000 0.263 36 Q C -1.535 174.291 176.000 -0.289 0.000 0.995 36 Q CA -0.808 54.653 55.803 -0.570 0.000 0.853 36 Q CB 1.747 29.609 28.738 -1.459 0.000 1.300 36 Q HN 0.795 nan 8.270 nan 0.000 0.448 37 Q N 3.350 122.977 119.800 -0.288 0.000 2.290 37 Q HA 0.353 4.685 4.340 -0.012 0.000 0.269 37 Q C -1.545 174.351 176.000 -0.174 0.000 1.016 37 Q CA -0.513 55.221 55.803 -0.115 0.000 0.754 37 Q CB 1.643 30.448 28.738 0.112 0.000 1.247 37 Q HN 0.535 nan 8.270 nan 0.000 0.451 38 K N 1.099 121.413 120.400 -0.142 0.000 2.110 38 K HA 0.296 4.609 4.320 -0.012 0.000 0.263 38 K C -0.178 176.396 176.600 -0.043 0.000 0.975 38 K CA -0.407 55.819 56.287 -0.102 0.000 0.895 38 K CB 1.307 33.752 32.500 -0.093 0.000 1.060 38 K HN 0.679 nan 8.250 nan 0.000 0.448 39 S N 0.944 116.631 115.700 -0.022 0.000 2.552 39 S HA 0.264 4.727 4.470 -0.012 0.000 0.289 39 S C 1.121 175.722 174.600 0.002 0.000 1.304 39 S CA 0.262 58.464 58.200 0.004 0.000 1.063 39 S CB 0.585 63.800 63.200 0.025 0.000 0.848 39 S HN 0.935 nan 8.310 nan 0.000 0.499 40 G N 2.289 111.093 108.800 0.007 0.000 3.079 40 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.214 40 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.214 40 G C 0.444 175.343 174.900 -0.002 0.000 1.335 40 G CA 0.453 45.555 45.100 0.003 0.000 0.822 40 G HN 1.810 nan 8.290 nan 0.000 0.545 41 T N 0.262 114.813 114.554 -0.006 0.000 2.788 41 T HA 0.603 4.946 4.350 -0.012 0.000 0.287 41 T C 0.842 175.539 174.700 -0.006 0.000 1.007 41 T CA 0.900 62.998 62.100 -0.004 0.000 1.005 41 T CB 1.471 70.338 68.868 -0.002 0.000 1.012 41 T HN 1.866 nan 8.240 nan 0.000 0.530 42 S N 0.888 116.588 115.700 0.000 0.000 2.632 42 S HA 0.516 4.978 4.470 -0.012 0.000 0.271 42 S C -2.687 171.922 174.600 0.015 0.000 1.260 42 S CA -1.236 56.960 58.200 -0.006 0.000 1.010 42 S CB -0.041 63.159 63.200 -0.001 0.000 0.965 42 S HN 0.644 nan 8.310 nan 0.000 0.534 43 P HA 0.213 nan 4.420 nan 0.000 0.268 43 P C -0.880 176.527 177.300 0.178 0.000 1.208 43 P CA -0.152 62.999 63.100 0.085 0.000 0.777 43 P CB 0.306 32.008 31.700 0.002 0.000 0.875 44 K N 2.133 122.685 120.400 0.253 0.000 2.513 44 K HA 0.308 4.621 4.320 -0.012 0.000 0.251 44 K C -0.551 176.211 176.600 0.270 0.000 0.939 44 K CA -0.882 55.563 56.287 0.262 0.000 0.793 44 K CB 1.648 34.281 32.500 0.221 0.000 1.241 44 K HN 0.272 nan 8.250 nan 0.000 0.431 45 R N 3.320 123.865 120.500 0.075 0.000 2.585 45 R HA -0.061 4.272 4.340 -0.012 0.000 0.275 45 R C 0.170 176.538 176.300 0.113 0.000 1.018 45 R CA 0.473 56.379 56.100 -0.324 0.000 1.072 45 R CB 0.401 30.467 30.300 -0.389 0.000 0.953 45 R HN 0.783 nan 8.270 nan 0.000 0.419 46 W N 4.649 125.861 121.300 -0.146 0.000 3.178 46 W HA 0.248 4.899 4.660 -0.015 0.000 0.241 46 W C -0.287 176.238 176.519 0.009 0.000 1.122 46 W CA 0.113 57.424 57.345 -0.056 0.000 1.595 46 W CB 0.749 30.208 29.460 -0.003 0.000 0.918 46 W HN 0.366 nan 8.180 nan 0.000 0.700 47 I N 1.282 122.022 120.570 0.285 0.000 2.582 47 I HA 0.232 4.395 4.170 -0.012 0.000 0.292 47 I C -1.111 175.162 176.117 0.261 0.000 1.066 47 I CA -1.157 60.261 61.300 0.197 0.000 1.053 47 I CB 2.142 40.288 38.000 0.243 0.000 1.241 47 I HN -0.165 nan 8.210 nan 0.000 0.421 48 Y N 1.655 122.000 120.300 0.076 0.000 2.576 48 Y HA 0.564 5.108 4.550 -0.011 0.000 0.346 48 Y C -0.289 175.579 175.900 -0.052 0.000 1.018 48 Y CA -1.554 56.602 58.100 0.093 0.000 1.050 48 Y CB 0.841 39.344 38.460 0.071 0.000 1.280 48 Y HN 0.559 nan 8.280 nan 0.000 0.474 49 D N 1.556 121.831 120.400 -0.208 0.000 2.689 49 D HA -0.202 4.431 4.640 -0.012 0.000 0.237 49 D C 0.704 176.971 176.300 -0.056 0.000 1.148 49 D CA 1.736 55.590 54.000 -0.244 0.000 0.656 49 D CB -1.442 39.234 40.800 -0.206 0.000 1.050 49 D HN 0.975 nan 8.370 nan 0.000 0.426 50 T N -3.183 111.339 114.554 -0.053 0.000 12.380 50 T HA -0.349 3.994 4.350 -0.012 0.000 0.415 50 T C 1.228 176.006 174.700 0.129 0.000 1.471 50 T CA 3.033 65.221 62.100 0.147 0.000 2.420 50 T CB -1.386 67.634 68.868 0.253 0.000 2.818 50 T HN 0.667 nan 8.240 nan 0.000 0.798 51 S N 0.367 116.063 115.700 -0.007 0.000 2.679 51 S HA 0.332 4.795 4.470 -0.012 0.000 0.258 51 S C 0.105 174.606 174.600 -0.165 0.000 1.068 51 S CA -0.495 57.678 58.200 -0.046 0.000 1.115 51 S CB 0.535 63.726 63.200 -0.015 0.000 1.078 51 S HN 0.585 nan 8.310 nan 0.000 0.603 52 K N 2.121 122.302 120.400 -0.366 0.000 2.276 52 K HA 0.443 4.755 4.320 -0.012 0.000 0.283 52 K C -0.728 175.549 176.600 -0.539 0.000 1.044 52 K CA -0.298 55.648 56.287 -0.568 0.000 0.944 52 K CB 1.050 32.934 32.500 -1.027 0.000 1.012 52 K HN 0.307 nan 8.250 nan 0.000 0.472 53 L N 2.857 123.923 121.223 -0.261 0.000 2.331 53 L HA 0.248 4.581 4.340 -0.012 0.000 0.278 53 L C 0.767 177.647 176.870 0.017 0.000 1.106 53 L CA -0.607 54.136 54.840 -0.162 0.000 0.824 53 L CB 0.936 42.891 42.059 -0.173 0.000 1.142 53 L HN 0.737 nan 8.230 nan 0.000 0.443 54 A N 2.746 125.589 122.820 0.038 0.000 2.409 54 A HA 0.262 4.575 4.320 -0.012 0.000 0.246 54 A C 0.630 178.157 177.584 -0.096 0.000 1.099 54 A CA -0.137 51.943 52.037 0.072 0.000 0.789 54 A CB 0.214 19.205 19.000 -0.014 0.000 1.053 54 A HN 0.817 nan 8.150 nan 0.000 0.503 55 S N -0.204 115.449 115.700 -0.080 0.000 2.549 55 S HA 0.432 4.895 4.470 -0.012 0.000 0.283 55 S C 1.157 175.666 174.600 -0.152 0.000 1.320 55 S CA 0.369 58.514 58.200 -0.091 0.000 1.058 55 S CB 0.311 63.476 63.200 -0.058 0.000 0.882 55 S HN 2.600 nan 8.310 nan 0.000 0.498 56 G N 1.713 110.426 108.800 -0.146 0.000 2.189 56 G HA2 -0.247 3.706 3.960 -0.012 0.000 0.267 56 G HA3 -0.247 3.706 3.960 -0.012 0.000 0.267 56 G C 0.113 174.840 174.900 -0.288 0.000 0.975 56 G CA 0.089 45.097 45.100 -0.153 0.000 0.644 56 G HN 1.242 nan 8.290 nan 0.000 0.537 57 V N 2.345 121.959 119.914 -0.499 0.000 2.555 57 V HA 0.354 4.466 4.120 -0.012 0.000 0.286 57 V C -0.982 174.877 176.094 -0.392 0.000 1.044 57 V CA -1.026 60.755 62.300 -0.864 0.000 1.026 57 V CB 1.022 32.098 31.823 -1.246 0.000 0.981 57 V HN 0.186 nan 8.190 nan 0.000 0.480 58 P HA 0.140 nan 4.420 nan 0.000 0.269 58 P C 0.489 177.863 177.300 0.123 0.000 1.215 58 P CA -0.139 63.002 63.100 0.069 0.000 0.780 58 P CB 0.668 32.525 31.700 0.262 0.000 0.898 59 A N 3.234 126.097 122.820 0.071 0.000 2.172 59 A HA -0.165 4.148 4.320 -0.012 0.000 0.216 59 A C 1.810 179.431 177.584 0.061 0.000 1.154 59 A CA 0.927 52.992 52.037 0.047 0.000 0.701 59 A CB -0.833 18.174 19.000 0.012 0.000 0.789 59 A HN 0.663 nan 8.150 nan 0.000 0.465 60 R N -1.814 118.733 120.500 0.079 0.000 2.316 60 R HA 0.110 4.442 4.340 -0.012 0.000 0.202 60 R C -0.464 175.758 176.300 -0.131 0.000 1.029 60 R CA 0.066 56.140 56.100 -0.043 0.000 1.018 60 R CB -0.421 29.818 30.300 -0.102 0.000 0.888 60 R HN 0.339 nan 8.270 nan 0.000 0.471 61 F N 1.701 121.632 119.950 -0.032 0.000 2.371 61 F HA 0.300 4.824 4.527 -0.005 0.000 0.329 61 F C 0.703 176.453 175.800 -0.083 0.000 1.107 61 F CA 0.025 58.001 58.000 -0.041 0.000 1.137 61 F CB 1.646 40.650 39.000 0.007 0.000 1.214 61 F HN 0.102 nan 8.300 nan 0.000 0.536 62 S N 0.866 116.605 115.700 0.064 0.000 2.565 62 S HA 0.848 5.310 4.470 -0.012 0.000 0.269 62 S C -0.937 173.618 174.600 -0.075 0.000 1.153 62 S CA -0.705 57.487 58.200 -0.012 0.000 0.835 62 S CB 1.557 64.732 63.200 -0.041 0.000 1.122 62 S HN 1.003 nan 8.310 nan 0.000 0.462 63 G N 0.438 109.200 108.800 -0.064 0.000 2.524 63 G HA2 0.759 4.711 3.960 -0.012 0.000 0.310 63 G HA3 0.759 4.711 3.960 -0.012 0.000 0.310 63 G C -0.598 174.321 174.900 0.033 0.000 1.279 63 G CA -0.305 44.758 45.100 -0.062 0.000 0.974 63 G HN 1.639 nan 8.290 nan 0.000 0.484 64 S N -0.545 115.203 115.700 0.081 0.000 2.720 64 S HA 0.987 5.450 4.470 -0.012 0.000 0.287 64 S C -0.017 174.634 174.600 0.085 0.000 1.168 64 S CA -0.090 58.152 58.200 0.070 0.000 0.832 64 S CB 1.784 64.982 63.200 -0.003 0.000 1.166 64 S HN 2.543 nan 8.310 nan 0.000 0.493 65 G N -0.292 108.449 108.800 -0.097 0.000 2.351 65 G HA2 0.492 4.444 3.960 -0.012 0.000 0.353 65 G HA3 0.492 4.444 3.960 -0.012 0.000 0.353 65 G C -0.776 173.714 174.900 -0.683 0.000 1.358 65 G CA 0.062 44.863 45.100 -0.497 0.000 0.995 65 G HN 2.301 nan 8.290 nan 0.000 0.611 66 S N -1.362 113.724 115.700 -1.024 0.000 2.578 66 S HA 0.891 5.354 4.470 -0.012 0.000 0.272 66 S C 1.017 175.407 174.600 -0.349 0.000 1.145 66 S CA 0.713 58.617 58.200 -0.494 0.000 0.835 66 S CB 1.237 64.307 63.200 -0.218 0.000 1.104 66 S HN 3.055 nan 8.310 nan 0.000 0.458 67 G N 1.988 110.785 108.800 -0.005 0.000 2.675 67 G HA2 -0.361 3.592 3.960 -0.012 0.000 0.312 67 G HA3 -0.361 3.592 3.960 -0.012 0.000 0.312 67 G C 0.848 175.864 174.900 0.193 0.000 1.186 67 G CA 1.723 46.861 45.100 0.063 0.000 0.965 67 G HN 2.252 nan 8.290 nan 0.000 0.548 68 T N -2.492 112.126 114.554 0.107 0.000 3.044 68 T HA 0.609 4.952 4.350 -0.012 0.000 0.260 68 T C 0.645 175.448 174.700 0.170 0.000 1.019 68 T CA 1.234 63.427 62.100 0.156 0.000 0.921 68 T CB 0.719 69.636 68.868 0.083 0.000 1.053 68 T HN 1.229 nan 8.240 nan 0.000 0.533 69 S N 0.713 116.435 115.700 0.037 0.000 2.596 69 S HA 0.700 5.162 4.470 -0.012 0.000 0.318 69 S C -1.790 172.700 174.600 -0.184 0.000 1.097 69 S CA -0.668 57.539 58.200 0.012 0.000 1.080 69 S CB 0.535 63.714 63.200 -0.035 0.000 0.991 69 S HN 0.386 nan 8.310 nan 0.000 0.471 70 Y N 1.707 122.087 120.300 0.133 0.000 2.512 70 Y HA 0.591 5.134 4.550 -0.012 0.000 0.348 70 Y C 0.315 176.449 175.900 0.389 0.000 0.990 70 Y CA -0.698 57.543 58.100 0.235 0.000 1.033 70 Y CB 2.473 41.070 38.460 0.228 0.000 1.259 70 Y HN 0.600 nan 8.280 nan 0.000 0.461 71 S N 2.651 118.637 115.700 0.476 0.000 2.632 71 S HA 0.764 5.226 4.470 -0.012 0.000 0.289 71 S C -1.673 172.828 174.600 -0.164 0.000 1.115 71 S CA -0.933 57.404 58.200 0.228 0.000 0.889 71 S CB 2.395 65.630 63.200 0.059 0.000 1.116 71 S HN 0.620 nan 8.310 nan 0.000 0.486 72 L N 1.135 122.016 121.223 -0.570 0.000 2.410 72 L HA 0.755 5.088 4.340 -0.012 0.000 0.270 72 L C -1.468 175.159 176.870 -0.405 0.000 0.983 72 L CA -0.012 54.370 54.840 -0.763 0.000 0.822 72 L CB 2.115 43.320 42.059 -1.423 0.000 1.285 72 L HN 0.739 nan 8.230 nan 0.000 0.409 73 T N 5.640 120.022 114.554 -0.286 0.000 2.848 73 T HA 0.551 4.893 4.350 -0.012 0.000 0.285 73 T C -0.409 174.104 174.700 -0.313 0.000 0.995 73 T CA -0.242 61.711 62.100 -0.246 0.000 0.970 73 T CB 1.345 70.110 68.868 -0.172 0.000 0.976 73 T HN 0.390 nan 8.240 nan 0.000 0.441 74 I N 2.893 123.218 120.570 -0.408 0.000 2.304 74 I HA 0.191 4.354 4.170 -0.012 0.000 0.291 74 I C 1.671 177.596 176.117 -0.320 0.000 1.018 74 I CA -0.526 60.438 61.300 -0.561 0.000 1.260 74 I CB 1.557 39.169 38.000 -0.646 0.000 1.390 74 I HN 0.777 nan 8.210 nan 0.000 0.475 75 S N 2.951 118.497 115.700 -0.257 0.000 2.423 75 S HA -0.070 4.392 4.470 -0.012 0.000 0.231 75 S C 0.867 175.385 174.600 -0.137 0.000 1.014 75 S CA 0.383 58.487 58.200 -0.159 0.000 0.965 75 S CB 0.052 63.183 63.200 -0.115 0.000 0.785 75 S HN 0.622 nan 8.310 nan 0.000 0.495 76 S N 0.552 116.158 115.700 -0.158 0.000 2.680 76 S HA 0.537 5.000 4.470 -0.012 0.000 0.262 76 S C -0.861 173.665 174.600 -0.123 0.000 1.138 76 S CA -0.704 57.428 58.200 -0.113 0.000 1.072 76 S CB 0.843 63.996 63.200 -0.078 0.000 1.097 76 S HN 0.407 nan 8.310 nan 0.000 0.468 77 M N 4.251 123.788 119.600 -0.106 0.000 2.217 77 M HA 0.534 5.007 4.480 -0.012 0.000 0.352 77 M C -0.416 175.856 176.300 -0.048 0.000 1.376 77 M CA 0.685 55.928 55.300 -0.095 0.000 1.107 77 M CB 0.201 32.756 32.600 -0.075 0.000 1.723 77 M HN 0.621 nan 8.290 nan 0.000 0.461 78 E N 2.736 122.924 120.200 -0.020 0.000 2.288 78 E HA 0.687 5.030 4.350 -0.012 0.000 0.268 78 E C 0.360 176.987 176.600 0.044 0.000 0.885 78 E CA 0.167 56.577 56.400 0.016 0.000 0.767 78 E CB 1.746 31.468 29.700 0.037 0.000 1.220 78 E HN 0.763 nan 8.360 nan 0.000 0.427 79 A N 2.787 125.624 122.820 0.028 0.000 1.927 79 A HA -0.280 4.033 4.320 -0.012 0.000 0.220 79 A C 1.392 179.006 177.584 0.050 0.000 1.185 79 A CA 2.254 54.305 52.037 0.023 0.000 0.639 79 A CB -0.616 18.383 19.000 -0.003 0.000 0.820 79 A HN 0.711 nan 8.150 nan 0.000 0.451 80 E N 0.495 120.742 120.200 0.080 0.000 2.333 80 E HA -0.122 4.221 4.350 -0.012 0.000 0.198 80 E C 1.012 177.704 176.600 0.153 0.000 1.007 80 E CA 1.127 57.590 56.400 0.105 0.000 0.845 80 E CB -0.199 29.583 29.700 0.137 0.000 0.766 80 E HN 0.606 nan 8.360 nan 0.000 0.507 81 D N 0.767 121.291 120.400 0.206 0.000 2.317 81 D HA 0.020 4.652 4.640 -0.012 0.000 0.211 81 D C 0.349 176.810 176.300 0.268 0.000 0.966 81 D CA 0.561 54.763 54.000 0.335 0.000 0.876 81 D CB -0.213 40.793 40.800 0.343 0.000 0.927 81 D HN 0.163 nan 8.370 nan 0.000 0.519 82 A N 0.733 123.638 122.820 0.142 0.000 2.537 82 A HA 0.439 4.751 4.320 -0.012 0.000 0.260 82 A C 0.465 178.078 177.584 0.047 0.000 1.082 82 A CA 0.662 52.760 52.037 0.103 0.000 0.765 82 A CB -0.226 18.801 19.000 0.045 0.000 1.019 82 A HN 0.243 nan 8.150 nan 0.000 0.507 83 A N 2.414 125.266 122.820 0.052 0.000 2.456 83 A HA 0.699 5.012 4.320 -0.012 0.000 0.294 83 A C -0.298 177.195 177.584 -0.152 0.000 1.057 83 A CA -0.297 51.651 52.037 -0.149 0.000 0.623 83 A CB 0.110 18.853 19.000 -0.429 0.000 1.338 83 A HN 1.002 nan 8.150 nan 0.000 0.464 84 T N 1.042 115.411 114.554 -0.308 0.000 2.795 84 T HA 0.637 4.980 4.350 -0.012 0.000 0.282 84 T C -1.337 173.033 174.700 -0.550 0.000 0.980 84 T CA 0.257 62.168 62.100 -0.315 0.000 1.012 84 T CB 0.338 69.006 68.868 -0.333 0.000 0.936 84 T HN 0.366 nan 8.240 nan 0.000 0.457 85 Y N 1.711 121.816 120.300 -0.326 0.000 2.364 85 Y HA 0.621 5.165 4.550 -0.010 0.000 0.340 85 Y C -0.464 175.334 175.900 -0.170 0.000 0.975 85 Y CA -1.473 56.555 58.100 -0.120 0.000 1.089 85 Y CB 1.066 39.579 38.460 0.087 0.000 1.192 85 Y HN 0.548 nan 8.280 nan 0.000 0.454 86 F N 1.917 122.103 119.950 0.393 0.000 2.508 86 F HA 0.611 5.132 4.527 -0.010 0.000 0.325 86 F C 0.082 176.070 175.800 0.314 0.000 1.090 86 F CA -1.230 56.959 58.000 0.315 0.000 0.945 86 F CB 1.158 40.285 39.000 0.212 0.000 1.156 86 F HN 0.531 nan 8.300 nan 0.000 0.463 87 c N 0.922 119.651 118.600 0.214 0.000 2.351 87 c HA 0.723 5.286 4.570 -0.012 0.000 0.359 87 c C -0.429 173.687 174.090 0.043 0.000 1.193 87 c CA -0.567 55.617 56.329 -0.241 0.000 2.270 87 c CB 0.929 42.925 42.510 -0.856 0.000 2.369 87 c HN 0.987 nan 8.230 nan 0.000 0.553 88 H N 0.967 119.917 119.070 -0.201 0.000 2.996 88 H HA 0.564 5.112 4.556 -0.012 0.000 0.368 88 H C -1.445 173.737 175.328 -0.244 0.000 1.185 88 H CA -0.281 55.587 56.048 -0.301 0.000 1.160 88 H CB 2.131 31.672 29.762 -0.368 0.000 1.820 88 H HN 0.914 nan 8.280 nan 0.000 0.547 89 Q N 2.614 122.129 119.800 -0.475 0.000 2.394 89 Q HA 0.261 4.593 4.340 -0.012 0.000 0.273 89 Q C -1.583 174.364 176.000 -0.087 0.000 1.089 89 Q CA -0.809 54.818 55.803 -0.293 0.000 0.812 89 Q CB 1.692 30.342 28.738 -0.146 0.000 1.353 89 Q HN 0.529 nan 8.270 nan 0.000 0.438 90 W N 1.658 122.849 121.300 -0.183 0.000 2.357 90 W HA 0.392 5.045 4.660 -0.010 0.000 0.386 90 W C 0.675 177.211 176.519 0.028 0.000 0.889 90 W CA -0.820 56.374 57.345 -0.251 0.000 2.425 90 W CB 0.490 29.732 29.460 -0.364 0.000 1.244 90 W HN 0.865 nan 8.180 nan 0.000 0.646 91 R N 1.446 122.131 120.500 0.308 0.000 2.112 91 R HA 0.044 4.377 4.340 -0.012 0.000 0.216 91 R C 0.539 176.975 176.300 0.226 0.000 1.080 91 R CA 1.419 57.649 56.100 0.217 0.000 0.996 91 R CB 0.047 30.417 30.300 0.117 0.000 0.902 91 R HN -0.054 nan 8.270 nan 0.000 0.449 92 S N -0.555 115.290 115.700 0.242 0.000 2.533 92 S HA 0.341 4.804 4.470 -0.012 0.000 0.271 92 S C -1.239 173.234 174.600 -0.212 0.000 1.143 92 S CA -1.135 57.111 58.200 0.076 0.000 0.891 92 S CB 1.036 64.245 63.200 0.015 0.000 1.105 92 S HN 0.188 nan 8.310 nan 0.000 0.468 93 N N 3.173 121.603 118.700 -0.451 0.000 2.454 93 N HA 0.256 4.988 4.740 -0.012 0.000 0.260 93 N C -2.352 172.951 175.510 -0.345 0.000 1.218 93 N CA -0.642 51.986 53.050 -0.704 0.000 0.904 93 N CB 0.351 38.580 38.487 -0.430 0.000 1.065 93 N HN 0.586 nan 8.380 nan 0.000 0.462 94 P HA 0.168 nan 4.420 nan 0.000 0.285 94 P C -0.887 176.213 177.300 -0.333 0.000 1.259 94 P CA -0.175 62.701 63.100 -0.373 0.000 0.794 94 P CB 0.217 31.828 31.700 -0.148 0.000 0.940 95 Y N 0.909 121.213 120.300 0.007 0.000 2.511 95 Y HA 0.301 4.844 4.550 -0.012 0.000 0.332 95 Y C 1.637 177.550 175.900 0.022 0.000 1.177 95 Y CA 0.143 58.245 58.100 0.003 0.000 1.422 95 Y CB -0.145 38.325 38.460 0.017 0.000 1.271 95 Y HN 0.337 nan 8.280 nan 0.000 0.550 96 T N -0.201 114.417 114.554 0.107 0.000 2.930 96 T HA 0.768 5.111 4.350 -0.012 0.000 0.290 96 T C -1.000 173.705 174.700 0.009 0.000 1.052 96 T CA -0.987 61.163 62.100 0.083 0.000 1.017 96 T CB 1.450 70.361 68.868 0.071 0.000 1.137 96 T HN 0.272 nan 8.240 nan 0.000 0.511 97 F N 0.051 120.080 119.950 0.131 0.000 2.522 97 F HA 0.653 5.172 4.527 -0.013 0.000 0.324 97 F C 1.251 177.099 175.800 0.079 0.000 1.077 97 F CA -0.626 57.412 58.000 0.064 0.000 0.944 97 F CB 1.735 40.647 39.000 -0.146 0.000 1.175 97 F HN 1.001 nan 8.300 nan 0.000 0.468 98 G N 0.394 109.380 108.800 0.309 0.000 2.699 98 G HA2 0.322 4.275 3.960 -0.012 0.000 0.246 98 G HA3 0.322 4.275 3.960 -0.012 0.000 0.246 98 G C 1.013 176.125 174.900 0.352 0.000 1.219 98 G CA -0.172 45.084 45.100 0.260 0.000 0.866 98 G HN 0.963 nan 8.290 nan 0.000 0.572 99 G N -1.033 107.921 108.800 0.256 0.000 2.679 99 G HA2 0.452 4.404 3.960 -0.012 0.000 0.212 99 G HA3 0.452 4.404 3.960 -0.012 0.000 0.212 99 G C 1.028 176.102 174.900 0.290 0.000 1.137 99 G CA 0.901 46.152 45.100 0.251 0.000 0.787 99 G HN 2.004 nan 8.290 nan 0.000 0.534 100 G N -1.092 107.853 108.800 0.242 0.000 3.153 100 G HA2 -0.013 3.939 3.960 -0.012 0.000 0.686 100 G HA3 -0.013 3.939 3.960 -0.012 0.000 0.686 100 G C -0.315 174.516 174.900 -0.114 0.000 0.995 100 G CA -0.305 44.650 45.100 -0.241 0.000 0.783 100 G HN 0.468 nan 8.290 nan 0.000 0.551 101 T N 3.247 117.766 114.554 -0.058 0.000 2.743 101 T HA 0.431 4.774 4.350 -0.012 0.000 0.293 101 T C 0.701 175.404 174.700 0.005 0.000 0.945 101 T CA -0.185 61.931 62.100 0.027 0.000 1.030 101 T CB 1.187 70.121 68.868 0.110 0.000 0.912 101 T HN 0.659 nan 8.240 nan 0.000 0.483 102 K N 3.774 124.174 120.400 -0.000 0.000 2.276 102 K HA 0.417 4.730 4.320 -0.012 0.000 0.285 102 K C -0.912 175.730 176.600 0.069 0.000 1.062 102 K CA -0.723 55.575 56.287 0.019 0.000 0.918 102 K CB 0.372 32.876 32.500 0.007 0.000 1.055 102 K HN 0.341 nan 8.250 nan 0.000 0.477 103 L N 4.000 125.296 121.223 0.120 0.000 2.313 103 L HA 0.413 4.746 4.340 -0.012 0.000 0.283 103 L C -1.282 175.657 176.870 0.116 0.000 1.013 103 L CA 0.076 54.987 54.840 0.118 0.000 0.816 103 L CB 1.594 43.741 42.059 0.146 0.000 1.236 103 L HN 0.672 nan 8.230 nan 0.000 0.419 104 E N 4.521 124.782 120.200 0.102 0.000 2.256 104 E HA 0.454 4.797 4.350 -0.012 0.000 0.267 104 E C -1.146 175.524 176.600 0.116 0.000 0.892 104 E CA -0.785 55.691 56.400 0.126 0.000 0.775 104 E CB 2.999 32.806 29.700 0.177 0.000 1.207 104 E HN 0.630 nan 8.360 nan 0.000 0.420 105 I N 1.822 122.460 120.570 0.113 0.000 2.499 105 I HA 0.201 4.364 4.170 -0.012 0.000 0.296 105 I C -0.450 175.750 176.117 0.138 0.000 0.992 105 I CA -0.351 60.999 61.300 0.084 0.000 1.297 105 I CB 0.687 38.707 38.000 0.033 0.000 1.410 105 I HN 0.326 nan 8.210 nan 0.000 0.507 106 K N 6.121 126.577 120.400 0.093 0.000 2.144 106 K HA 0.505 4.818 4.320 -0.012 0.000 0.270 106 K C -0.831 175.678 176.600 -0.151 0.000 1.005 106 K CA -0.453 55.888 56.287 0.091 0.000 0.932 106 K CB 1.179 33.740 32.500 0.102 0.000 1.021 106 K HN 0.569 nan 8.250 nan 0.000 0.462 107 R N -0.090 120.104 120.500 -0.510 0.000 2.795 107 R HA 0.637 4.970 4.340 -0.012 0.000 0.268 107 R C -1.365 174.649 176.300 -0.477 0.000 1.041 107 R CA -1.166 54.630 56.100 -0.507 0.000 0.927 107 R CB 0.802 30.774 30.300 -0.547 0.000 1.235 107 R HN 0.499 nan 8.270 nan 0.000 0.463 108 A N 1.265 123.935 122.820 -0.251 0.000 2.511 108 A HA 0.176 4.488 4.320 -0.012 0.000 0.242 108 A C -0.533 177.020 177.584 -0.053 0.000 1.069 108 A CA -0.214 51.761 52.037 -0.104 0.000 0.763 108 A CB -0.215 18.755 19.000 -0.049 0.000 1.001 108 A HN 0.653 nan 8.150 nan 0.000 0.498 109 D N 0.778 121.244 120.400 0.110 0.000 2.506 109 D HA 0.376 5.009 4.640 -0.012 0.000 0.234 109 D C 0.194 176.626 176.300 0.220 0.000 1.143 109 D CA 1.547 55.713 54.000 0.277 0.000 0.871 109 D CB 0.663 41.615 40.800 0.255 0.000 1.190 109 D HN 0.759 nan 8.370 nan 0.000 0.459 110 A N 0.842 123.846 122.820 0.307 0.000 2.455 110 A HA 0.671 4.983 4.320 -0.012 0.000 0.300 110 A C -0.455 177.255 177.584 0.210 0.000 1.040 110 A CA -0.682 51.484 52.037 0.216 0.000 0.697 110 A CB 1.587 20.685 19.000 0.164 0.000 1.265 110 A HN 0.572 nan 8.150 nan 0.000 0.407 111 A N 3.153 126.054 122.820 0.134 0.000 2.351 111 A HA 0.746 5.059 4.320 -0.012 0.000 0.257 111 A C -2.327 175.286 177.584 0.048 0.000 1.087 111 A CA -1.326 50.743 52.037 0.055 0.000 0.798 111 A CB -0.304 18.735 19.000 0.065 0.000 1.033 111 A HN 0.590 nan 8.150 nan 0.000 0.488 112 P HA 0.194 nan 4.420 nan 0.000 0.279 112 P C -0.529 176.803 177.300 0.053 0.000 1.239 112 P CA 0.016 63.151 63.100 0.059 0.000 0.789 112 P CB 0.619 32.250 31.700 -0.114 0.000 0.933 113 T N 2.475 117.086 114.554 0.095 0.000 2.782 113 T HA 0.215 4.558 4.350 -0.012 0.000 0.298 113 T C 0.386 175.140 174.700 0.090 0.000 0.944 113 T CA -0.207 61.939 62.100 0.077 0.000 1.001 113 T CB -0.242 68.676 68.868 0.082 0.000 0.932 113 T HN 0.090 nan 8.240 nan 0.000 0.524 114 V N 4.164 124.105 119.914 0.046 0.000 2.498 114 V HA 0.437 4.550 4.120 -0.012 0.000 0.279 114 V C 0.366 176.481 176.094 0.036 0.000 1.048 114 V CA -0.393 61.928 62.300 0.035 0.000 0.967 114 V CB 1.255 33.059 31.823 -0.033 0.000 0.988 114 V HN 0.909 nan 8.190 nan 0.000 0.473 115 S N 5.003 120.751 115.700 0.079 0.000 2.570 115 S HA 0.770 5.233 4.470 -0.012 0.000 0.286 115 S C -0.635 173.887 174.600 -0.129 0.000 1.099 115 S CA -0.543 57.636 58.200 -0.035 0.000 0.913 115 S CB 2.285 65.547 63.200 0.103 0.000 1.085 115 S HN 0.653 nan 8.310 nan 0.000 0.480 116 I N 1.638 121.944 120.570 -0.439 0.000 2.769 116 I HA 0.697 4.860 4.170 -0.012 0.000 0.298 116 I C -2.048 173.683 176.117 -0.643 0.000 1.128 116 I CA -1.073 60.070 61.300 -0.262 0.000 1.031 116 I CB 1.485 39.507 38.000 0.037 0.000 1.235 116 I HN 0.632 nan 8.210 nan 0.000 0.423 117 F N 5.647 125.603 119.950 0.010 0.000 2.578 117 F HA 0.588 5.107 4.527 -0.012 0.000 0.311 117 F C -2.406 173.197 175.800 -0.329 0.000 1.094 117 F CA -2.004 55.894 58.000 -0.169 0.000 0.923 117 F CB 1.513 40.454 39.000 -0.098 0.000 1.230 117 F HN 0.193 nan 8.300 nan 0.000 0.450 118 P HA 0.338 nan 4.420 nan 0.000 0.276 118 P C -2.659 174.529 177.300 -0.186 0.000 1.261 118 P CA -1.527 61.305 63.100 -0.446 0.000 0.800 118 P CB 0.083 31.501 31.700 -0.470 0.000 1.066 119 P HA 0.098 nan 4.420 nan 0.000 0.272 119 P C -0.118 177.102 177.300 -0.134 0.000 1.230 119 P CA -0.016 62.946 63.100 -0.231 0.000 0.788 119 P CB 0.201 31.647 31.700 -0.423 0.000 0.949 120 S N -0.635 115.002 115.700 -0.106 0.000 2.693 120 S HA 0.237 4.699 4.470 -0.012 0.000 0.276 120 S C 1.415 175.987 174.600 -0.047 0.000 1.192 120 S CA 0.153 58.315 58.200 -0.063 0.000 0.994 120 S CB 0.730 63.896 63.200 -0.056 0.000 1.012 120 S HN 0.482 nan 8.310 nan 0.000 0.550 121 S N 0.393 116.078 115.700 -0.025 0.000 2.383 121 S HA -0.157 4.306 4.470 -0.012 0.000 0.227 121 S C 1.440 176.029 174.600 -0.018 0.000 1.026 121 S CA 1.235 59.428 58.200 -0.012 0.000 0.981 121 S CB -0.908 62.291 63.200 -0.002 0.000 0.818 121 S HN 0.758 nan 8.310 nan 0.000 0.472 122 E N 1.469 121.654 120.200 -0.025 0.000 2.070 122 E HA -0.207 4.135 4.350 -0.012 0.000 0.197 122 E C 2.256 178.836 176.600 -0.034 0.000 1.004 122 E CA 1.752 58.136 56.400 -0.026 0.000 0.805 122 E CB -0.375 29.308 29.700 -0.029 0.000 0.744 122 E HN 0.827 nan 8.360 nan 0.000 0.451 123 Q N 0.198 119.968 119.800 -0.049 0.000 1.990 123 Q HA -0.146 4.187 4.340 -0.012 0.000 0.200 123 Q C 2.122 178.087 176.000 -0.058 0.000 0.980 123 Q CA 1.446 57.209 55.803 -0.066 0.000 0.832 123 Q CB -0.181 28.497 28.738 -0.100 0.000 0.897 123 Q HN 0.285 nan 8.270 nan 0.000 0.427 124 L N 0.213 121.405 121.223 -0.053 0.000 2.079 124 L HA -0.182 4.151 4.340 -0.012 0.000 0.210 124 L C 2.453 179.321 176.870 -0.003 0.000 1.081 124 L CA 1.672 56.498 54.840 -0.023 0.000 0.752 124 L CB -0.603 41.462 42.059 0.010 0.000 0.896 124 L HN 0.360 nan 8.230 nan 0.000 0.433 125 T N -0.839 113.712 114.554 -0.005 0.000 2.951 125 T HA -0.070 4.273 4.350 -0.012 0.000 0.268 125 T C 1.917 176.612 174.700 -0.007 0.000 1.073 125 T CA 0.986 63.085 62.100 -0.001 0.000 1.134 125 T CB -0.532 68.335 68.868 -0.001 0.000 0.884 125 T HN 0.530 nan 8.240 nan 0.000 0.479 126 G N 0.852 109.642 108.800 -0.017 0.000 2.440 126 G HA2 0.200 4.153 3.960 -0.012 0.000 0.218 126 G HA3 0.200 4.153 3.960 -0.012 0.000 0.218 126 G C 1.286 176.176 174.900 -0.017 0.000 1.154 126 G CA 1.107 46.195 45.100 -0.020 0.000 0.767 126 G HN 0.801 nan 8.290 nan 0.000 0.552 127 G N -1.952 106.838 108.800 -0.017 0.000 2.624 127 G HA2 0.150 4.103 3.960 -0.012 0.000 0.190 127 G HA3 0.150 4.103 3.960 -0.012 0.000 0.190 127 G C 0.655 175.544 174.900 -0.018 0.000 1.008 127 G CA 0.234 45.328 45.100 -0.011 0.000 0.731 127 G HN 1.028 nan 8.290 nan 0.000 0.478 128 G N -0.353 108.421 108.800 -0.042 0.000 2.531 128 G HA2 0.778 4.730 3.960 -0.012 0.000 0.313 128 G HA3 0.778 4.730 3.960 -0.012 0.000 0.313 128 G C -0.186 174.643 174.900 -0.119 0.000 1.238 128 G CA 0.010 45.069 45.100 -0.068 0.000 0.994 128 G HN 1.595 nan 8.290 nan 0.000 0.493 129 A N -0.001 122.711 122.820 -0.180 0.000 2.741 129 A HA 0.616 4.929 4.320 -0.012 0.000 0.298 129 A C -0.430 176.932 177.584 -0.369 0.000 1.153 129 A CA -0.378 51.436 52.037 -0.372 0.000 0.816 129 A CB 0.731 19.444 19.000 -0.479 0.000 1.396 129 A HN 0.655 nan 8.150 nan 0.000 0.407 130 S N 1.029 116.536 115.700 -0.321 0.000 2.474 130 S HA 0.536 4.999 4.470 -0.012 0.000 0.321 130 S C -0.132 174.316 174.600 -0.252 0.000 1.080 130 S CA -0.453 57.589 58.200 -0.264 0.000 1.106 130 S CB 1.387 64.471 63.200 -0.193 0.000 0.984 130 S HN 0.587 nan 8.310 nan 0.000 0.464 131 V N 4.554 124.319 119.914 -0.249 0.000 2.407 131 V HA 0.436 4.549 4.120 -0.012 0.000 0.278 131 V C -0.005 176.093 176.094 0.007 0.000 1.037 131 V CA -0.504 61.752 62.300 -0.074 0.000 0.900 131 V CB 1.498 33.361 31.823 0.066 0.000 0.983 131 V HN 0.648 nan 8.190 nan 0.000 0.459 132 V N 3.846 123.853 119.914 0.155 0.000 2.630 132 V HA 0.503 4.616 4.120 -0.012 0.000 0.305 132 V C -0.242 176.011 176.094 0.265 0.000 1.046 132 V CA -0.525 61.830 62.300 0.092 0.000 0.934 132 V CB 1.890 33.583 31.823 -0.218 0.000 1.003 132 V HN 0.977 nan 8.190 nan 0.000 0.451 133 c N 5.377 124.038 118.600 0.102 0.000 2.442 133 c HA 0.650 5.213 4.570 -0.012 0.000 0.335 133 c C -0.978 173.054 174.090 -0.098 0.000 1.134 133 c CA -0.725 55.620 56.329 0.026 0.000 1.344 133 c CB -0.407 42.055 42.510 -0.080 0.000 1.956 133 c HN 0.666 nan 8.230 nan 0.000 0.438 134 F N 6.319 126.411 119.950 0.237 0.000 2.391 134 F HA 0.560 5.079 4.527 -0.012 0.000 0.359 134 F C 0.084 175.954 175.800 0.117 0.000 1.122 134 F CA -0.781 57.320 58.000 0.168 0.000 1.120 134 F CB 0.964 40.085 39.000 0.202 0.000 1.142 134 F HN 0.259 nan 8.300 nan 0.000 0.483 135 L N 5.165 126.560 121.223 0.287 0.000 2.264 135 L HA 0.370 4.703 4.340 -0.012 0.000 0.287 135 L C -0.346 176.751 176.870 0.377 0.000 1.039 135 L CA -0.400 54.560 54.840 0.200 0.000 0.829 135 L CB 0.081 42.147 42.059 0.011 0.000 1.211 135 L HN 0.434 nan 8.230 nan 0.000 0.427 136 N N 2.448 121.341 118.700 0.321 0.000 2.314 136 N HA 0.347 5.080 4.740 -0.012 0.000 0.304 136 N C -0.271 175.398 175.510 0.266 0.000 1.073 136 N CA -0.696 52.524 53.050 0.283 0.000 0.822 136 N CB 1.360 39.939 38.487 0.153 0.000 1.280 136 N HN 0.343 nan 8.380 nan 0.000 0.489 137 N N -0.082 118.702 118.700 0.140 0.000 2.727 137 N HA -0.210 4.523 4.740 -0.012 0.000 0.251 137 N C -1.189 174.390 175.510 0.114 0.000 1.040 137 N CA 0.706 53.786 53.050 0.049 0.000 0.712 137 N CB -1.734 36.782 38.487 0.048 0.000 0.912 137 N HN 0.475 nan 8.380 nan 0.000 0.545 138 F N -2.041 117.968 119.950 0.098 0.000 2.483 138 F HA 0.827 5.347 4.527 -0.012 0.000 0.329 138 F C -0.084 175.875 175.800 0.264 0.000 1.064 138 F CA -1.442 56.595 58.000 0.061 0.000 0.986 138 F CB 1.191 40.092 39.000 -0.165 0.000 1.218 138 F HN 0.027 nan 8.300 nan 0.000 0.484 139 Y N 1.718 122.212 120.300 0.324 0.000 2.482 139 Y HA 0.576 5.119 4.550 -0.011 0.000 0.334 139 Y C -3.056 173.126 175.900 0.470 0.000 1.091 139 Y CA -2.617 55.701 58.100 0.362 0.000 1.027 139 Y CB 2.421 41.014 38.460 0.223 0.000 1.306 139 Y HN 0.448 nan 8.280 nan 0.000 0.446 140 P HA 0.237 nan 4.420 nan 0.000 0.279 140 P C -0.291 176.963 177.300 -0.077 0.000 1.282 140 P CA -0.261 62.464 63.100 -0.625 0.000 0.788 140 P CB 0.811 32.188 31.700 -0.538 0.000 1.139 141 K N -0.850 119.274 120.400 -0.459 0.000 2.362 141 K HA -0.063 4.250 4.320 -0.012 0.000 0.200 141 K C -0.595 176.042 176.600 0.061 0.000 1.046 141 K CA 1.073 57.106 56.287 -0.423 0.000 0.952 141 K CB -0.951 30.854 32.500 -1.159 0.000 0.753 141 K HN 0.344 nan 8.250 nan 0.000 0.466 142 D N 1.651 122.050 120.400 -0.003 0.000 2.346 142 D HA 0.294 4.926 4.640 -0.012 0.000 0.260 142 D C -0.575 175.784 176.300 0.098 0.000 1.252 142 D CA 0.197 54.196 54.000 -0.002 0.000 0.895 142 D CB 0.775 41.524 40.800 -0.086 0.000 1.097 142 D HN 0.188 nan 8.370 nan 0.000 0.489 143 I N 1.769 122.398 120.570 0.098 0.000 3.102 143 I HA 0.464 4.627 4.170 -0.012 0.000 0.310 143 I C -1.608 174.551 176.117 0.070 0.000 1.246 143 I CA -0.844 60.487 61.300 0.053 0.000 0.979 143 I CB 2.242 40.140 38.000 -0.170 0.000 1.267 143 I HN 0.210 nan 8.210 nan 0.000 0.451 144 N N 2.731 121.448 118.700 0.027 0.000 2.371 144 N HA 0.522 5.255 4.740 -0.012 0.000 0.280 144 N C -1.794 173.714 175.510 -0.003 0.000 1.084 144 N CA -0.270 52.809 53.050 0.049 0.000 0.892 144 N CB 2.414 40.924 38.487 0.039 0.000 1.653 144 N HN 0.267 nan 8.380 nan 0.000 0.480 145 V N 1.433 121.353 119.914 0.010 0.000 2.732 145 V HA 0.625 4.737 4.120 -0.012 0.000 0.310 145 V C 0.170 176.236 176.094 -0.046 0.000 1.053 145 V CA -0.756 61.503 62.300 -0.069 0.000 0.957 145 V CB 1.765 33.534 31.823 -0.090 0.000 1.018 145 V HN 0.604 nan 8.190 nan 0.000 0.452 146 K N 1.532 121.850 120.400 -0.137 0.000 2.422 146 K HA 0.504 4.817 4.320 -0.012 0.000 0.251 146 K C -2.186 174.313 176.600 -0.168 0.000 0.933 146 K CA -0.604 55.647 56.287 -0.060 0.000 0.798 146 K CB 1.976 34.457 32.500 -0.031 0.000 1.238 146 K HN 0.679 nan 8.250 nan 0.000 0.428 147 W N 3.385 124.679 121.300 -0.009 0.000 2.429 147 W HA 0.418 5.071 4.660 -0.012 0.000 0.314 147 W C -0.356 176.143 176.519 -0.033 0.000 1.062 147 W CA -0.568 56.772 57.345 -0.009 0.000 1.211 147 W CB 1.536 31.000 29.460 0.006 0.000 1.305 147 W HN 0.186 nan 8.180 nan 0.000 0.476 148 K N 4.674 125.172 120.400 0.163 0.000 2.307 148 K HA 0.516 4.829 4.320 -0.012 0.000 0.263 148 K C -0.688 175.903 176.600 -0.015 0.000 0.973 148 K CA -0.786 55.524 56.287 0.039 0.000 0.846 148 K CB 1.709 34.189 32.500 -0.032 0.000 1.100 148 K HN 0.400 nan 8.250 nan 0.000 0.438 149 I N 3.241 123.738 120.570 -0.121 0.000 2.503 149 I HA 0.077 4.240 4.170 -0.012 0.000 0.277 149 I C -0.519 175.387 176.117 -0.352 0.000 1.078 149 I CA -0.306 60.784 61.300 -0.350 0.000 1.184 149 I CB 0.557 38.347 38.000 -0.350 0.000 1.353 149 I HN 0.630 nan 8.210 nan 0.000 0.490 150 D N 5.061 125.273 120.400 -0.314 0.000 2.718 150 D HA -0.179 4.454 4.640 -0.012 0.000 0.242 150 D C 1.164 177.396 176.300 -0.113 0.000 1.123 150 D CA 1.456 55.350 54.000 -0.176 0.000 0.690 150 D CB -0.632 40.114 40.800 -0.091 0.000 1.059 150 D HN 1.071 nan 8.370 nan 0.000 0.429 151 G N -1.285 107.453 108.800 -0.104 0.000 2.241 151 G HA2 -0.312 3.641 3.960 -0.012 0.000 0.244 151 G HA3 -0.312 3.641 3.960 -0.012 0.000 0.244 151 G C 0.509 175.379 174.900 -0.050 0.000 0.998 151 G CA 0.540 45.601 45.100 -0.066 0.000 0.621 151 G HN 0.554 nan 8.290 nan 0.000 0.519 152 S N 0.451 116.112 115.700 -0.065 0.000 2.616 152 S HA 0.534 4.997 4.470 -0.012 0.000 0.277 152 S C 0.107 174.694 174.600 -0.021 0.000 1.234 152 S CA -0.424 57.749 58.200 -0.044 0.000 1.028 152 S CB 1.946 65.113 63.200 -0.055 0.000 0.988 152 S HN 0.478 nan 8.310 nan 0.000 0.522 153 E N 0.804 121.004 120.200 -0.001 0.000 2.343 153 E HA 0.413 4.756 4.350 -0.012 0.000 0.269 153 E C -0.437 176.183 176.600 0.034 0.000 1.047 153 E CA -0.375 56.043 56.400 0.030 0.000 0.874 153 E CB 0.681 30.396 29.700 0.026 0.000 1.033 153 E HN 0.311 nan 8.360 nan 0.000 0.409 154 R N 1.652 122.196 120.500 0.074 0.000 2.725 154 R HA 0.218 4.551 4.340 -0.012 0.000 0.277 154 R C -0.082 176.260 176.300 0.070 0.000 0.987 154 R CA -0.103 56.028 56.100 0.051 0.000 0.901 154 R CB 1.438 31.753 30.300 0.025 0.000 1.207 154 R HN 0.625 nan 8.270 nan 0.000 0.463 155 Q N 0.263 120.084 119.800 0.035 0.000 2.570 155 Q HA 0.251 4.584 4.340 -0.012 0.000 0.222 155 Q C -0.399 175.606 176.000 0.008 0.000 0.769 155 Q CA -0.338 55.489 55.803 0.041 0.000 0.934 155 Q CB 0.422 29.187 28.738 0.045 0.000 1.309 155 Q HN 0.352 nan 8.270 nan 0.000 0.565 156 N N 0.777 119.476 118.700 -0.002 0.000 2.416 156 N HA 0.209 4.942 4.740 -0.012 0.000 0.265 156 N C 0.171 175.656 175.510 -0.041 0.000 1.195 156 N CA 1.552 54.594 53.050 -0.013 0.000 0.943 156 N CB 0.683 39.166 38.487 -0.007 0.000 1.115 156 N HN 0.541 nan 8.380 nan 0.000 0.481 157 G N 1.370 110.138 108.800 -0.053 0.000 2.143 157 G HA2 -0.176 3.776 3.960 -0.012 0.000 0.175 157 G HA3 -0.176 3.776 3.960 -0.012 0.000 0.175 157 G C -0.586 174.226 174.900 -0.147 0.000 1.004 157 G CA -0.169 44.877 45.100 -0.091 0.000 0.671 157 G HN 0.503 nan 8.290 nan 0.000 0.512 158 V N 1.682 121.530 119.914 -0.110 0.000 2.384 158 V HA 0.660 4.773 4.120 -0.012 0.000 0.287 158 V C 0.410 176.471 176.094 -0.056 0.000 1.020 158 V CA -0.670 61.556 62.300 -0.123 0.000 0.850 158 V CB 1.666 33.461 31.823 -0.046 0.000 0.987 158 V HN 0.296 nan 8.190 nan 0.000 0.436 159 L N 5.324 126.503 121.223 -0.074 0.000 2.317 159 L HA 0.593 4.926 4.340 -0.012 0.000 0.281 159 L C -0.349 176.465 176.870 -0.093 0.000 1.024 159 L CA -0.391 54.411 54.840 -0.064 0.000 0.810 159 L CB 1.822 43.838 42.059 -0.072 0.000 1.240 159 L HN 0.658 nan 8.230 nan 0.000 0.427 160 N N 1.201 119.795 118.700 -0.175 0.000 2.258 160 N HA 0.543 5.276 4.740 -0.012 0.000 0.299 160 N C -1.392 173.678 175.510 -0.733 0.000 1.047 160 N CA -0.430 52.346 53.050 -0.457 0.000 0.814 160 N CB 2.324 40.513 38.487 -0.496 0.000 1.413 160 N HN 0.368 nan 8.380 nan 0.000 0.478 161 S N 1.277 116.480 115.700 -0.828 0.000 2.548 161 S HA 0.573 5.036 4.470 -0.012 0.000 0.276 161 S C -1.823 172.498 174.600 -0.466 0.000 1.129 161 S CA -0.640 57.241 58.200 -0.531 0.000 0.931 161 S CB 0.798 63.913 63.200 -0.142 0.000 1.068 161 S HN 0.480 nan 8.310 nan 0.000 0.480 162 W N 2.658 124.036 121.300 0.130 0.000 2.761 162 W HA 0.401 5.054 4.660 -0.012 0.000 0.340 162 W C 0.110 176.702 176.519 0.122 0.000 1.072 162 W CA -0.865 56.570 57.345 0.151 0.000 1.215 162 W CB 1.555 31.105 29.460 0.149 0.000 1.420 162 W HN 0.725 nan 8.180 nan 0.000 0.519 163 T N -1.245 113.506 114.554 0.329 0.000 2.902 163 T HA 0.274 4.617 4.350 -0.012 0.000 0.280 163 T C -0.048 174.796 174.700 0.240 0.000 0.992 163 T CA -0.637 61.588 62.100 0.208 0.000 1.015 163 T CB 1.878 70.809 68.868 0.105 0.000 1.044 163 T HN 0.130 nan 8.240 nan 0.000 0.520 164 D N 0.259 120.748 120.400 0.148 0.000 2.433 164 D HA 0.145 4.778 4.640 -0.012 0.000 0.255 164 D C 0.305 176.555 176.300 -0.083 0.000 1.226 164 D CA -0.433 53.649 54.000 0.136 0.000 1.015 164 D CB 0.447 41.296 40.800 0.081 0.000 1.091 164 D HN 0.677 nan 8.370 nan 0.000 0.527 165 Q N 0.685 120.335 119.800 -0.249 0.000 2.274 165 Q HA -0.006 4.327 4.340 -0.012 0.000 0.280 165 Q C -0.732 175.089 176.000 -0.298 0.000 1.047 165 Q CA 0.020 55.450 55.803 -0.620 0.000 0.907 165 Q CB 0.439 28.900 28.738 -0.461 0.000 1.171 165 Q HN 0.249 nan 8.270 nan 0.000 0.381 166 D N 1.118 121.341 120.400 -0.295 0.000 2.455 166 D HA -0.036 4.597 4.640 -0.012 0.000 0.241 166 D C 0.510 176.743 176.300 -0.112 0.000 1.138 166 D CA 0.407 54.312 54.000 -0.157 0.000 0.877 166 D CB 0.861 41.580 40.800 -0.136 0.000 1.187 166 D HN 0.591 nan 8.370 nan 0.000 0.451 167 S N 2.625 118.285 115.700 -0.066 0.000 2.527 167 S HA -0.022 4.440 4.470 -0.012 0.000 0.222 167 S C 1.488 176.074 174.600 -0.022 0.000 0.985 167 S CA 0.122 58.302 58.200 -0.033 0.000 0.921 167 S CB 0.195 63.389 63.200 -0.011 0.000 0.772 167 S HN 0.467 nan 8.310 nan 0.000 0.529 168 K N 1.806 122.185 120.400 -0.034 0.000 2.102 168 K HA -0.006 4.307 4.320 -0.012 0.000 0.208 168 K C 1.139 177.716 176.600 -0.038 0.000 1.027 168 K CA 1.339 57.611 56.287 -0.026 0.000 0.958 168 K CB 0.006 32.492 32.500 -0.023 0.000 0.819 168 K HN 0.388 nan 8.250 nan 0.000 0.453 169 D N -0.949 119.420 120.400 -0.052 0.000 2.369 169 D HA 0.063 4.696 4.640 -0.012 0.000 0.211 169 D C -0.379 175.872 176.300 -0.083 0.000 1.077 169 D CA 0.129 54.095 54.000 -0.058 0.000 0.842 169 D CB 0.604 41.377 40.800 -0.044 0.000 0.947 169 D HN 0.095 nan 8.370 nan 0.000 0.509 170 S N -1.003 114.635 115.700 -0.103 0.000 3.672 170 S HA -0.164 4.298 4.470 -0.012 0.000 0.319 170 S C 0.412 174.925 174.600 -0.144 0.000 1.151 170 S CA 0.955 59.078 58.200 -0.128 0.000 0.911 170 S CB -2.741 60.392 63.200 -0.112 0.000 0.939 170 S HN 0.832 nan 8.310 nan 0.000 0.524 171 T N -1.301 113.137 114.554 -0.193 0.000 2.950 171 T HA 0.775 5.118 4.350 -0.012 0.000 0.288 171 T C -0.393 174.036 174.700 -0.451 0.000 1.035 171 T CA -0.732 61.258 62.100 -0.184 0.000 1.028 171 T CB 1.219 70.035 68.868 -0.087 0.000 1.109 171 T HN 0.166 nan 8.240 nan 0.000 0.514 172 Y N -0.313 119.765 120.300 -0.369 0.000 2.496 172 Y HA 0.696 5.238 4.550 -0.013 0.000 0.331 172 Y C 0.716 176.112 175.900 -0.841 0.000 1.140 172 Y CA -0.726 57.052 58.100 -0.536 0.000 1.166 172 Y CB 2.427 40.542 38.460 -0.575 0.000 1.249 172 Y HN 0.774 nan 8.280 nan 0.000 0.479 173 S N 2.180 117.782 115.700 -0.163 0.000 2.618 173 S HA 0.691 5.154 4.470 -0.012 0.000 0.277 173 S C -1.406 173.434 174.600 0.400 0.000 1.138 173 S CA -0.880 57.404 58.200 0.141 0.000 0.844 173 S CB 2.021 65.279 63.200 0.096 0.000 1.127 173 S HN 0.625 nan 8.310 nan 0.000 0.474 174 M N 2.300 122.172 119.600 0.454 0.000 2.520 174 M HA 0.528 5.001 4.480 -0.012 0.000 0.283 174 M C -1.759 174.653 176.300 0.187 0.000 1.237 174 M CA -0.419 55.019 55.300 0.229 0.000 0.885 174 M CB 2.168 34.903 32.600 0.224 0.000 1.727 174 M HN 0.773 nan 8.290 nan 0.000 0.468 175 S N 1.880 117.602 115.700 0.038 0.000 2.557 175 S HA 0.720 5.182 4.470 -0.012 0.000 0.291 175 S C -1.317 173.246 174.600 -0.061 0.000 1.116 175 S CA -0.509 57.746 58.200 0.091 0.000 0.992 175 S CB 2.031 65.373 63.200 0.236 0.000 1.028 175 S HN 0.693 nan 8.310 nan 0.000 0.484 176 S N 2.039 117.743 115.700 0.007 0.000 2.500 176 S HA 0.768 5.231 4.470 -0.012 0.000 0.301 176 S C -1.045 173.674 174.600 0.199 0.000 1.092 176 S CA -0.394 57.876 58.200 0.117 0.000 1.030 176 S CB 1.454 64.829 63.200 0.291 0.000 1.031 176 S HN 0.847 nan 8.310 nan 0.000 0.483 177 T N 4.637 119.211 114.554 0.034 0.000 2.840 177 T HA 0.401 4.744 4.350 -0.012 0.000 0.287 177 T C -0.989 173.472 174.700 -0.398 0.000 0.991 177 T CA -0.408 61.609 62.100 -0.139 0.000 0.964 177 T CB 1.076 69.860 68.868 -0.139 0.000 0.954 177 T HN 0.517 nan 8.240 nan 0.000 0.438 178 L N 4.309 125.047 121.223 -0.808 0.000 2.261 178 L HA 0.489 4.822 4.340 -0.012 0.000 0.289 178 L C -0.135 176.454 176.870 -0.468 0.000 1.059 178 L CA 0.276 54.586 54.840 -0.884 0.000 0.816 178 L CB 0.398 41.551 42.059 -1.510 0.000 1.191 178 L HN 0.582 nan 8.230 nan 0.000 0.431 179 T N 6.562 120.931 114.554 -0.309 0.000 2.767 179 T HA 0.641 4.984 4.350 -0.012 0.000 0.284 179 T C 0.037 174.650 174.700 -0.145 0.000 0.973 179 T CA -0.303 61.676 62.100 -0.203 0.000 0.996 179 T CB 0.794 69.571 68.868 -0.151 0.000 0.927 179 T HN 0.462 nan 8.240 nan 0.000 0.456 180 L N 1.639 122.796 121.223 -0.110 0.000 2.161 180 L HA 0.739 5.071 4.340 -0.012 0.000 0.248 180 L C 0.353 177.212 176.870 -0.018 0.000 1.088 180 L CA -1.396 53.425 54.840 -0.032 0.000 0.987 180 L CB 1.612 43.702 42.059 0.053 0.000 1.563 180 L HN 0.588 nan 8.230 nan 0.000 0.472 181 T N -3.624 110.952 114.554 0.037 0.000 2.855 181 T HA 0.254 4.597 4.350 -0.012 0.000 0.281 181 T C 0.527 175.286 174.700 0.099 0.000 1.007 181 T CA -0.804 61.320 62.100 0.041 0.000 1.009 181 T CB 2.133 71.024 68.868 0.039 0.000 0.983 181 T HN 0.645 nan 8.240 nan 0.000 0.455 182 K N 1.215 121.664 120.400 0.081 0.000 2.144 182 K HA -0.285 4.028 4.320 -0.012 0.000 0.209 182 K C 1.054 177.747 176.600 0.155 0.000 1.047 182 K CA 2.307 58.677 56.287 0.139 0.000 0.927 182 K CB -0.304 32.246 32.500 0.083 0.000 0.716 182 K HN 0.710 nan 8.250 nan 0.000 0.454 183 D N 0.021 120.483 120.400 0.104 0.000 2.084 183 D HA -0.158 4.475 4.640 -0.012 0.000 0.194 183 D C 1.844 178.212 176.300 0.113 0.000 0.990 183 D CA 1.341 55.392 54.000 0.086 0.000 0.826 183 D CB 0.040 40.874 40.800 0.057 0.000 0.971 183 D HN 0.329 nan 8.370 nan 0.000 0.453 184 E N -1.165 119.119 120.200 0.140 0.000 2.152 184 E HA -0.177 4.165 4.350 -0.012 0.000 0.192 184 E C 1.862 178.638 176.600 0.293 0.000 0.983 184 E CA 0.348 56.859 56.400 0.186 0.000 0.818 184 E CB -0.020 29.769 29.700 0.149 0.000 0.758 184 E HN 0.351 nan 8.360 nan 0.000 0.467 185 Y N 1.883 122.279 120.300 0.160 0.000 2.089 185 Y HA -0.161 4.381 4.550 -0.012 0.000 0.282 185 Y C 1.760 177.816 175.900 0.260 0.000 1.139 185 Y CA 1.964 60.198 58.100 0.225 0.000 1.123 185 Y CB -0.142 38.382 38.460 0.106 0.000 0.980 185 Y HN -0.011 nan 8.280 nan 0.000 0.493 186 E N -0.064 120.164 120.200 0.047 0.000 2.409 186 E HA -0.157 4.186 4.350 -0.012 0.000 0.198 186 E C 2.148 178.709 176.600 -0.065 0.000 1.024 186 E CA 0.326 56.679 56.400 -0.079 0.000 0.861 186 E CB -0.093 29.623 29.700 0.026 0.000 0.788 186 E HN 0.526 nan 8.360 nan 0.000 0.521 187 R N -0.031 120.450 120.500 -0.032 0.000 2.115 187 R HA -0.017 4.315 4.340 -0.012 0.000 0.230 187 R C 0.918 176.995 176.300 -0.370 0.000 1.111 187 R CA 0.818 56.809 56.100 -0.181 0.000 0.976 187 R CB 0.141 30.331 30.300 -0.184 0.000 0.870 187 R HN 0.233 nan 8.270 nan 0.000 0.445 188 H N -1.976 117.045 119.070 -0.082 0.000 2.676 188 H HA 0.116 4.665 4.556 -0.012 0.000 0.352 188 H C 0.186 175.409 175.328 -0.176 0.000 1.193 188 H CA -0.486 55.469 56.048 -0.154 0.000 1.243 188 H CB 1.870 31.496 29.762 -0.227 0.000 1.751 188 H HN -0.044 nan 8.280 nan 0.000 0.567 189 N N -0.412 118.219 118.700 -0.114 0.000 2.646 189 N HA -0.060 4.673 4.740 -0.012 0.000 0.214 189 N C -0.307 175.153 175.510 -0.084 0.000 1.042 189 N CA 0.146 53.161 53.050 -0.058 0.000 0.925 189 N CB 0.763 39.221 38.487 -0.049 0.000 1.383 189 N HN 0.279 nan 8.380 nan 0.000 0.439 190 S N -0.561 114.954 115.700 -0.310 0.000 2.449 190 S HA 0.476 4.939 4.470 -0.012 0.000 0.310 190 S C -1.776 172.491 174.600 -0.555 0.000 1.096 190 S CA -0.522 57.509 58.200 -0.281 0.000 1.095 190 S CB 0.109 63.211 63.200 -0.163 0.000 1.007 190 S HN 0.271 nan 8.310 nan 0.000 0.474 191 Y N 1.868 121.877 120.300 -0.485 0.000 2.409 191 Y HA 0.488 5.031 4.550 -0.012 0.000 0.343 191 Y C 0.424 176.110 175.900 -0.357 0.000 0.973 191 Y CA -0.777 57.044 58.100 -0.465 0.000 1.064 191 Y CB 2.459 40.474 38.460 -0.742 0.000 1.207 191 Y HN 0.422 nan 8.280 nan 0.000 0.452 192 T N 2.448 116.994 114.554 -0.013 0.000 2.881 192 T HA 0.246 4.589 4.350 -0.012 0.000 0.291 192 T C -1.168 173.419 174.700 -0.188 0.000 0.990 192 T CA -0.523 61.530 62.100 -0.078 0.000 0.976 192 T CB 0.826 69.641 68.868 -0.088 0.000 0.970 192 T HN 0.775 nan 8.240 nan 0.000 0.438 193 c N 3.427 121.821 118.600 -0.343 0.000 2.388 193 c HA 0.674 5.237 4.570 -0.012 0.000 0.362 193 c C 0.129 173.984 174.090 -0.391 0.000 1.266 193 c CA -0.217 55.713 56.329 -0.665 0.000 2.028 193 c CB -0.216 41.883 42.510 -0.683 0.000 2.440 193 c HN 1.025 nan 8.230 nan 0.000 0.547 194 E N 3.214 123.177 120.200 -0.396 0.000 2.502 194 E HA 0.565 4.908 4.350 -0.012 0.000 0.261 194 E C -0.971 175.520 176.600 -0.182 0.000 0.974 194 E CA -0.126 56.139 56.400 -0.224 0.000 0.795 194 E CB 1.215 30.816 29.700 -0.166 0.000 1.385 194 E HN 0.899 nan 8.360 nan 0.000 0.400 195 A N 3.068 125.799 122.820 -0.148 0.000 2.288 195 A HA 0.581 4.894 4.320 -0.012 0.000 0.320 195 A C -0.242 177.300 177.584 -0.070 0.000 1.217 195 A CA -0.468 51.495 52.037 -0.122 0.000 0.840 195 A CB 1.318 20.229 19.000 -0.149 0.000 1.179 195 A HN 0.449 nan 8.150 nan 0.000 0.504 196 T N 3.353 117.879 114.554 -0.046 0.000 2.767 196 T HA 0.513 4.855 4.350 -0.012 0.000 0.284 196 T C -0.387 174.335 174.700 0.037 0.000 0.973 196 T CA -0.005 62.089 62.100 -0.011 0.000 0.996 196 T CB 0.210 69.067 68.868 -0.017 0.000 0.927 196 T HN 0.735 nan 8.240 nan 0.000 0.456 197 H N 1.484 120.513 119.070 -0.069 0.000 2.960 197 H HA 0.364 4.912 4.556 -0.013 0.000 0.338 197 H C 0.738 176.055 175.328 -0.018 0.000 1.261 197 H CA -0.758 55.255 56.048 -0.058 0.000 1.136 197 H CB 2.090 31.806 29.762 -0.076 0.000 1.875 197 H HN 0.522 nan 8.280 nan 0.000 0.550 198 K N 0.164 120.180 120.400 -0.640 0.000 2.025 198 K HA -0.119 4.194 4.320 -0.012 0.000 0.207 198 K C 1.603 178.183 176.600 -0.034 0.000 1.049 198 K CA 2.134 58.241 56.287 -0.300 0.000 0.933 198 K CB -0.334 31.953 32.500 -0.354 0.000 0.714 198 K HN 0.706 nan 8.250 nan 0.000 0.438 199 T N -0.274 114.384 114.554 0.174 0.000 2.665 199 T HA -0.151 4.192 4.350 -0.012 0.000 0.268 199 T C 1.421 176.197 174.700 0.126 0.000 1.035 199 T CA 1.346 63.578 62.100 0.220 0.000 1.151 199 T CB -0.628 68.442 68.868 0.338 0.000 0.862 199 T HN 0.330 nan 8.240 nan 0.000 0.438 200 S N 0.342 116.114 115.700 0.120 0.000 2.585 200 S HA 0.427 4.890 4.470 -0.012 0.000 0.277 200 S C 1.124 175.746 174.600 0.037 0.000 1.241 200 S CA -0.152 58.087 58.200 0.065 0.000 1.041 200 S CB 1.489 64.722 63.200 0.054 0.000 0.987 200 S HN 0.351 nan 8.310 nan 0.000 0.512 201 T N 1.608 116.176 114.554 0.024 0.000 2.995 201 T HA 0.119 4.461 4.350 -0.012 0.000 0.269 201 T C 0.352 175.055 174.700 0.005 0.000 1.091 201 T CA 0.768 62.875 62.100 0.011 0.000 1.128 201 T CB -0.460 68.414 68.868 0.009 0.000 0.891 201 T HN 0.664 nan 8.240 nan 0.000 0.492 202 S N 1.887 117.590 115.700 0.006 0.000 2.538 202 S HA 0.542 5.004 4.470 -0.012 0.000 0.288 202 S C -2.932 171.665 174.600 -0.005 0.000 1.108 202 S CA -1.133 57.066 58.200 -0.002 0.000 0.971 202 S CB 1.850 65.047 63.200 -0.005 0.000 1.041 202 S HN 0.087 nan 8.310 nan 0.000 0.483 203 P HA 0.043 nan 4.420 nan 0.000 0.255 203 P C -0.638 176.641 177.300 -0.035 0.000 1.173 203 P CA 0.266 63.351 63.100 -0.026 0.000 0.780 203 P CB -0.384 31.295 31.700 -0.034 0.000 0.758 204 I N 3.264 123.813 120.570 -0.036 0.000 2.668 204 I HA 0.005 4.168 4.170 -0.012 0.000 0.285 204 I C 0.545 176.620 176.117 -0.070 0.000 1.168 204 I CA 0.390 61.664 61.300 -0.043 0.000 1.424 204 I CB 0.246 38.222 38.000 -0.040 0.000 1.377 204 I HN 0.048 nan 8.210 nan 0.000 0.560 205 V N 7.260 127.137 119.914 -0.062 0.000 2.487 205 V HA 0.455 4.568 4.120 -0.012 0.000 0.298 205 V C 0.014 176.068 176.094 -0.068 0.000 1.028 205 V CA -0.789 61.465 62.300 -0.077 0.000 0.860 205 V CB 1.800 33.586 31.823 -0.062 0.000 0.991 205 V HN 0.556 nan 8.190 nan 0.000 0.427 206 K N 2.641 122.988 120.400 -0.088 0.000 2.324 206 K HA 0.814 5.127 4.320 -0.012 0.000 0.253 206 K C -1.004 175.575 176.600 -0.035 0.000 0.932 206 K CA -0.391 55.861 56.287 -0.057 0.000 0.799 206 K CB 2.315 34.773 32.500 -0.070 0.000 1.154 206 K HN 0.729 nan 8.250 nan 0.000 0.425 207 S N 1.470 117.185 115.700 0.025 0.000 2.607 207 S HA 0.732 5.194 4.470 -0.012 0.000 0.273 207 S C -1.329 173.381 174.600 0.182 0.000 1.148 207 S CA -0.890 57.335 58.200 0.043 0.000 0.833 207 S CB 1.237 64.423 63.200 -0.023 0.000 1.130 207 S HN 0.526 nan 8.310 nan 0.000 0.470 208 F N -0.476 119.528 119.950 0.090 0.000 2.645 208 F HA 0.799 5.318 4.527 -0.012 0.000 0.310 208 F C -0.947 174.943 175.800 0.149 0.000 1.102 208 F CA -0.986 57.072 58.000 0.097 0.000 0.952 208 F CB 0.755 39.805 39.000 0.083 0.000 1.326 208 F HN 0.371 nan 8.300 nan 0.000 0.456 209 N N 0.118 119.001 118.700 0.304 0.000 2.502 209 N HA 0.428 5.161 4.740 -0.012 0.000 0.280 209 N C -1.111 174.624 175.510 0.376 0.000 1.223 209 N CA -1.058 52.130 53.050 0.229 0.000 0.966 209 N CB 0.935 39.498 38.487 0.126 0.000 1.203 209 N HN 0.695 nan 8.380 nan 0.000 0.565 210 R N 0.698 121.356 120.500 0.265 0.000 3.266 210 R HA 0.260 4.593 4.340 -0.012 0.000 0.224 210 R C -0.421 175.968 176.300 0.148 0.000 1.525 210 R CA 0.258 56.500 56.100 0.238 0.000 1.364 210 R CB -0.927 29.469 30.300 0.160 0.000 1.276 210 R HN 0.672 nan 8.270 nan 0.000 0.660 211 N N 0.010 118.797 118.700 0.145 0.000 2.297 211 N HA 0.078 4.811 4.740 -0.012 0.000 0.247 211 N C -0.498 175.054 175.510 0.069 0.000 1.138 211 N CA -0.329 52.776 53.050 0.091 0.000 0.813 211 N CB 0.589 39.124 38.487 0.080 0.000 1.496 211 N HN 0.185 nan 8.380 nan 0.000 0.480 212 E N 0.000 120.241 120.200 0.068 0.000 2.725 212 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 212 E CA 0.000 56.416 56.400 0.027 0.000 0.976 212 E CB 0.000 29.711 29.700 0.019 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440