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 2qou_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.607 176.600 0.012 0.000 1.382 9 E CA 0.000 56.407 56.400 0.011 0.000 0.976 9 E CB 0.000 29.705 29.700 0.009 0.000 0.812 10 L N 2.922 124.151 121.223 0.010 0.000 2.255 10 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 10 L C -0.128 176.750 176.870 0.013 0.000 1.046 10 L CA -0.369 54.478 54.840 0.010 0.000 0.816 10 L CB 1.282 43.344 42.059 0.006 0.000 1.197 10 L HN 0.178 nan 8.230 nan 0.000 0.427 11 Q N 3.610 123.420 119.800 0.017 0.000 3.006 11 Q HA 0.133 4.473 4.340 -0.000 0.000 0.260 11 Q C -0.593 175.418 176.000 0.020 0.000 1.356 11 Q CA -0.210 55.605 55.803 0.020 0.000 1.070 11 Q CB 0.312 29.067 28.738 0.027 0.000 1.507 11 Q HN 0.565 nan 8.270 nan 0.000 0.568 12 E N 2.116 122.324 120.200 0.014 0.000 2.161 12 E HA 0.044 4.393 4.350 -0.000 0.000 0.263 12 E C -0.417 176.192 176.600 0.014 0.000 1.185 12 E CA 0.396 56.803 56.400 0.012 0.000 0.938 12 E CB 0.389 30.092 29.700 0.004 0.000 1.023 12 E HN 0.098 nan 8.360 nan 0.000 0.433 13 K N 3.438 123.851 120.400 0.022 0.000 2.378 13 K HA 0.320 4.640 4.320 -0.000 0.000 0.252 13 K C -1.233 175.384 176.600 0.029 0.000 0.931 13 K CA -0.839 55.462 56.287 0.024 0.000 0.794 13 K CB 1.111 33.627 32.500 0.028 0.000 1.181 13 K HN 0.311 nan 8.250 nan 0.000 0.425 14 L N 7.167 128.404 121.223 0.024 0.000 2.275 14 L HA 0.294 4.634 4.340 -0.000 0.000 0.288 14 L C 0.359 177.251 176.870 0.037 0.000 1.046 14 L CA -0.059 54.798 54.840 0.028 0.000 0.805 14 L CB 0.957 43.023 42.059 0.012 0.000 1.193 14 L HN 0.916 nan 8.230 nan 0.000 0.426 15 I N 4.157 124.760 120.570 0.055 0.000 2.201 15 I HA 0.104 4.273 4.170 -0.000 0.000 0.233 15 I C 0.853 177.002 176.117 0.054 0.000 1.067 15 I CA 0.977 62.311 61.300 0.057 0.000 1.354 15 I CB 0.099 38.145 38.000 0.077 0.000 1.108 15 I HN 0.783 nan 8.210 nan 0.000 0.411 16 A N -0.459 122.402 122.820 0.069 0.000 2.601 16 A HA 0.620 4.940 4.320 -0.000 0.000 0.291 16 A C -1.621 176.011 177.584 0.080 0.000 1.075 16 A CA -0.346 51.730 52.037 0.066 0.000 0.671 16 A CB 1.722 20.763 19.000 0.068 0.000 1.277 16 A HN -0.035 nan 8.150 nan 0.000 0.417 17 V N 1.176 121.131 119.914 0.069 0.000 2.588 17 V HA 0.608 4.728 4.120 -0.000 0.000 0.304 17 V C -0.817 175.346 176.094 0.114 0.000 1.042 17 V CA -0.597 61.751 62.300 0.079 0.000 0.877 17 V CB 1.555 33.395 31.823 0.029 0.000 0.996 17 V HN 0.969 nan 8.190 nan 0.000 0.425 18 N N 4.893 123.683 118.700 0.150 0.000 2.430 18 N HA 0.525 5.265 4.740 -0.000 0.000 0.298 18 N C 0.550 176.185 175.510 0.209 0.000 1.130 18 N CA -0.866 52.279 53.050 0.157 0.000 0.894 18 N CB 2.117 40.691 38.487 0.145 0.000 1.209 18 N HN 0.669 nan 8.380 nan 0.000 0.503 19 R N 0.835 121.441 120.500 0.177 0.000 2.056 19 R HA 0.139 4.479 4.340 -0.000 0.000 0.220 19 R C -0.261 176.019 176.300 -0.033 0.000 1.187 19 R CA 0.616 56.790 56.100 0.123 0.000 0.932 19 R CB -0.101 30.245 30.300 0.078 0.000 0.821 19 R HN 0.420 nan 8.270 nan 0.000 0.449 20 V N -0.104 119.795 119.914 -0.024 0.000 3.598 20 V HA -0.242 3.877 4.120 -0.000 0.000 0.514 20 V C -1.023 175.005 176.094 -0.110 0.000 0.682 20 V CA 1.000 63.277 62.300 -0.038 0.000 2.068 20 V CB -0.304 31.524 31.823 0.008 0.000 2.488 20 V HN 0.850 nan 8.190 nan 0.000 0.512 21 S N 3.597 119.243 115.700 -0.090 0.000 2.552 21 S HA 0.758 5.228 4.470 -0.000 0.000 0.272 21 S C -1.189 173.354 174.600 -0.095 0.000 1.150 21 S CA -0.463 57.662 58.200 -0.124 0.000 0.849 21 S CB 2.352 65.462 63.200 -0.150 0.000 1.113 21 S HN 1.143 nan 8.310 nan 0.000 0.458 22 K N 0.483 120.816 120.400 -0.113 0.000 2.203 22 K HA 0.624 4.943 4.320 -0.000 0.000 0.251 22 K C -0.962 175.575 176.600 -0.105 0.000 0.944 22 K CA -0.319 55.915 56.287 -0.088 0.000 0.829 22 K CB 1.922 34.377 32.500 -0.074 0.000 1.125 22 K HN 0.815 nan 8.250 nan 0.000 0.430 23 T N 2.263 116.771 114.554 -0.078 0.000 2.779 23 T HA 0.491 4.841 4.350 -0.000 0.000 0.280 23 T C -0.508 174.154 174.700 -0.063 0.000 0.987 23 T CA -0.594 61.460 62.100 -0.078 0.000 0.966 23 T CB 0.606 69.438 68.868 -0.060 0.000 0.933 23 T HN 0.424 nan 8.240 nan 0.000 0.442 24 V N 3.206 123.078 119.914 -0.069 0.000 3.181 24 V HA 0.604 4.724 4.120 -0.000 0.000 0.314 24 V C 1.623 177.690 176.094 -0.045 0.000 1.173 24 V CA -0.867 61.402 62.300 -0.052 0.000 1.052 24 V CB 1.453 33.243 31.823 -0.054 0.000 1.123 24 V HN 0.924 nan 8.190 nan 0.000 0.454 25 K N 0.239 120.619 120.400 -0.034 0.000 2.293 25 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 25 K C 1.598 178.180 176.600 -0.030 0.000 1.045 25 K CA 2.077 58.347 56.287 -0.027 0.000 0.933 25 K CB -0.864 31.624 32.500 -0.020 0.000 0.736 25 K HN 0.915 nan 8.250 nan 0.000 0.463 26 G N 0.673 109.450 108.800 -0.038 0.000 2.439 26 G HA2 0.303 4.263 3.960 -0.000 0.000 0.212 26 G HA3 0.303 4.263 3.960 -0.000 0.000 0.212 26 G C 0.668 175.538 174.900 -0.050 0.000 1.199 26 G CA 0.587 45.664 45.100 -0.040 0.000 0.807 26 G HN 0.645 nan 8.290 nan 0.000 0.537 27 G N -0.723 108.032 108.800 -0.075 0.000 2.498 27 G HA2 0.400 4.360 3.960 -0.000 0.000 0.181 27 G HA3 0.400 4.360 3.960 -0.000 0.000 0.181 27 G C -0.338 174.486 174.900 -0.125 0.000 1.169 27 G CA -0.073 44.975 45.100 -0.086 0.000 0.992 27 G HN 0.664 nan 8.290 nan 0.000 0.490 28 R N -0.728 119.679 120.500 -0.156 0.000 2.697 28 R HA 0.788 5.128 4.340 -0.000 0.000 0.262 28 R C -0.391 175.703 176.300 -0.344 0.000 1.255 28 R CA -0.311 55.667 56.100 -0.203 0.000 1.136 28 R CB 0.413 30.604 30.300 -0.182 0.000 1.169 28 R HN 0.431 nan 8.270 nan 0.000 0.594 29 I N 1.048 121.371 120.570 -0.411 0.000 2.651 29 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 29 I C -1.037 174.760 176.117 -0.534 0.000 1.244 29 I CA -0.995 59.937 61.300 -0.613 0.000 1.061 29 I CB 1.841 39.640 38.000 -0.336 0.000 1.286 29 I HN 0.543 nan 8.210 nan 0.000 0.434 30 F N 4.295 124.162 119.950 -0.138 0.000 2.519 30 F HA 0.287 4.814 4.527 -0.000 0.000 0.381 30 F C 0.629 176.222 175.800 -0.345 0.000 1.076 30 F CA 0.026 57.873 58.000 -0.254 0.000 1.095 30 F CB -0.520 38.389 39.000 -0.151 0.000 1.046 30 F HN 0.192 nan 8.300 nan 0.000 0.559 31 S N 2.802 118.259 115.700 -0.406 0.000 2.634 31 S HA 0.846 5.316 4.470 -0.000 0.000 0.296 31 S C -1.251 172.930 174.600 -0.698 0.000 1.104 31 S CA -0.798 57.189 58.200 -0.354 0.000 0.920 31 S CB 1.830 64.924 63.200 -0.177 0.000 1.111 31 S HN 0.360 nan 8.310 nan 0.000 0.493 32 F N 0.791 120.754 119.950 0.021 0.000 2.604 32 F HA 0.448 4.975 4.527 -0.000 0.000 0.316 32 F C 0.070 175.838 175.800 -0.054 0.000 1.136 32 F CA -0.657 57.341 58.000 -0.002 0.000 0.989 32 F CB 2.000 40.998 39.000 -0.004 0.000 1.258 32 F HN 0.567 nan 8.300 nan 0.000 0.451 33 T N 0.186 114.826 114.554 0.143 0.000 2.779 33 T HA 0.904 5.254 4.350 -0.000 0.000 0.280 33 T C -0.649 174.004 174.700 -0.078 0.000 0.987 33 T CA -0.717 61.347 62.100 -0.060 0.000 0.966 33 T CB 1.648 70.559 68.868 0.073 0.000 0.933 33 T HN 0.870 nan 8.240 nan 0.000 0.442 34 A N 3.428 126.084 122.820 -0.273 0.000 2.331 34 A HA 0.752 5.072 4.320 -0.000 0.000 0.320 34 A C -0.907 176.615 177.584 -0.102 0.000 1.138 34 A CA -0.896 51.062 52.037 -0.132 0.000 0.790 34 A CB 1.239 20.173 19.000 -0.109 0.000 1.206 34 A HN 0.879 nan 8.150 nan 0.000 0.470 35 L N 3.394 124.684 121.223 0.111 0.000 2.324 35 L HA 0.645 4.985 4.340 -0.000 0.000 0.274 35 L C 0.110 177.067 176.870 0.146 0.000 1.012 35 L CA 0.220 55.212 54.840 0.254 0.000 0.859 35 L CB 1.175 43.434 42.059 0.333 0.000 1.224 35 L HN 0.768 nan 8.230 nan 0.000 0.429 36 T N 2.589 117.210 114.554 0.112 0.000 2.824 36 T HA 0.734 5.084 4.350 -0.000 0.000 0.282 36 T C -0.398 174.363 174.700 0.102 0.000 0.993 36 T CA -0.524 61.621 62.100 0.076 0.000 0.967 36 T CB 1.481 70.364 68.868 0.025 0.000 0.960 36 T HN 0.621 nan 8.240 nan 0.000 0.441 37 V N 1.521 121.498 119.914 0.106 0.000 2.417 37 V HA 0.844 4.964 4.120 -0.000 0.000 0.291 37 V C -0.331 175.810 176.094 0.078 0.000 1.024 37 V CA -0.864 61.514 62.300 0.130 0.000 0.861 37 V CB 1.177 33.078 31.823 0.129 0.000 0.985 37 V HN 0.810 nan 8.190 nan 0.000 0.436 38 V N 4.577 124.534 119.914 0.073 0.000 2.483 38 V HA 0.929 5.049 4.120 -0.000 0.000 0.295 38 V C 0.861 176.983 176.094 0.046 0.000 1.035 38 V CA 0.604 62.931 62.300 0.045 0.000 0.896 38 V CB 1.421 33.260 31.823 0.026 0.000 0.986 38 V HN 1.300 nan 8.190 nan 0.000 0.447 39 G N 2.023 110.843 108.800 0.034 0.000 2.798 39 G HA2 0.600 4.560 3.960 -0.000 0.000 0.286 39 G HA3 0.600 4.560 3.960 -0.000 0.000 0.286 39 G C -0.392 174.521 174.900 0.023 0.000 1.389 39 G CA -0.009 45.108 45.100 0.028 0.000 0.894 39 G HN 0.640 nan 8.290 nan 0.000 0.488 40 D N -2.246 118.166 120.400 0.019 0.000 2.520 40 D HA 0.178 4.818 4.640 -0.000 0.000 0.223 40 D C 1.414 177.728 176.300 0.023 0.000 1.186 40 D CA 0.779 54.790 54.000 0.019 0.000 0.821 40 D CB 0.075 40.883 40.800 0.014 0.000 1.072 40 D HN 1.494 nan 8.370 nan 0.000 0.518 41 G N 1.406 110.221 108.800 0.026 0.000 2.203 41 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.263 41 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.263 41 G C 0.502 175.418 174.900 0.026 0.000 1.012 41 G CA 1.032 46.157 45.100 0.041 0.000 0.749 41 G HN 0.577 nan 8.290 nan 0.000 0.512 42 N N -2.193 116.510 118.700 0.005 0.000 3.225 42 N HA 0.224 4.964 4.740 -0.000 0.000 0.250 42 N C 1.820 177.320 175.510 -0.018 0.000 0.980 42 N CA 0.960 54.008 53.050 -0.003 0.000 1.117 42 N CB -0.134 38.358 38.487 0.008 0.000 1.488 42 N HN 0.384 nan 8.380 nan 0.000 0.833 43 G N 0.186 108.980 108.800 -0.011 0.000 2.414 43 G HA2 0.225 4.184 3.960 -0.000 0.000 0.198 43 G HA3 0.225 4.184 3.960 -0.000 0.000 0.198 43 G C -0.342 174.554 174.900 -0.007 0.000 1.399 43 G CA -0.236 44.856 45.100 -0.014 0.000 0.618 43 G HN 0.053 nan 8.290 nan 0.000 1.054 44 R N 0.936 121.437 120.500 0.001 0.000 2.267 44 R HA 0.540 4.880 4.340 -0.000 0.000 0.319 44 R C -0.805 175.503 176.300 0.015 0.000 1.067 44 R CA -0.077 56.029 56.100 0.009 0.000 0.936 44 R CB 1.634 31.941 30.300 0.012 0.000 1.006 44 R HN 0.103 nan 8.270 nan 0.000 0.452 45 V N 0.716 120.643 119.914 0.022 0.000 2.501 45 V HA 0.617 4.737 4.120 -0.000 0.000 0.277 45 V C 0.147 176.284 176.094 0.070 0.000 1.004 45 V CA -1.087 61.234 62.300 0.035 0.000 0.862 45 V CB 1.591 33.424 31.823 0.016 0.000 1.035 45 V HN 0.795 nan 8.190 nan 0.000 0.448 46 G N 3.450 112.304 108.800 0.090 0.000 2.415 46 G HA2 0.731 4.691 3.960 -0.000 0.000 0.327 46 G HA3 0.731 4.691 3.960 -0.000 0.000 0.327 46 G C -0.766 174.253 174.900 0.198 0.000 1.182 46 G CA -0.593 44.599 45.100 0.153 0.000 0.924 46 G HN 0.676 nan 8.290 nan 0.000 0.470 47 F N 1.195 121.145 119.950 0.001 0.000 2.321 47 F HA 0.918 5.445 4.527 -0.000 0.000 0.318 47 F C 0.358 176.173 175.800 0.026 0.000 1.129 47 F CA -2.112 55.895 58.000 0.010 0.000 1.074 47 F CB 1.026 40.027 39.000 0.001 0.000 1.432 47 F HN 0.747 nan 8.300 nan 0.000 0.502 48 G N -0.628 107.959 108.800 -0.356 0.000 2.702 48 G HA2 0.471 4.431 3.960 -0.000 0.000 0.296 48 G HA3 0.471 4.431 3.960 -0.000 0.000 0.296 48 G C -2.860 171.978 174.900 -0.104 0.000 1.463 48 G CA -0.724 44.126 45.100 -0.417 0.000 0.890 48 G HN 0.953 nan 8.290 nan 0.000 0.534 49 Y N 0.700 120.857 120.300 -0.239 0.000 2.361 49 Y HA 0.678 5.228 4.550 -0.000 0.000 0.328 49 Y C 0.090 175.955 175.900 -0.059 0.000 1.044 49 Y CA -0.155 57.898 58.100 -0.078 0.000 1.085 49 Y CB 1.990 40.444 38.460 -0.010 0.000 1.194 49 Y HN 0.968 nan 8.280 nan 0.000 0.438 50 G N 4.727 113.236 108.800 -0.486 0.000 2.694 50 G HA2 0.685 4.645 3.960 -0.000 0.000 0.290 50 G HA3 0.685 4.645 3.960 -0.000 0.000 0.290 50 G C -2.019 172.641 174.900 -0.399 0.000 1.386 50 G CA -1.305 43.591 45.100 -0.339 0.000 0.872 50 G HN 0.584 nan 8.290 nan 0.000 0.475 51 K N -1.259 119.020 120.400 -0.202 0.000 2.482 51 K HA 0.896 5.216 4.320 -0.000 0.000 0.257 51 K C -0.873 175.716 176.600 -0.018 0.000 0.969 51 K CA -0.978 55.244 56.287 -0.109 0.000 0.842 51 K CB 2.577 35.028 32.500 -0.082 0.000 1.359 51 K HN 1.244 nan 8.250 nan 0.000 0.441 52 A N 0.644 123.498 122.820 0.057 0.000 2.564 52 A HA 0.423 4.743 4.320 -0.000 0.000 0.291 52 A C -0.408 177.283 177.584 0.179 0.000 1.102 52 A CA -0.865 51.225 52.037 0.089 0.000 0.660 52 A CB 1.573 20.613 19.000 0.067 0.000 1.283 52 A HN 0.841 nan 8.150 nan 0.000 0.430 53 R N -0.198 120.403 120.500 0.167 0.000 2.299 53 R HA 0.134 4.474 4.340 -0.000 0.000 0.197 53 R C 0.044 176.559 176.300 0.358 0.000 0.971 53 R CA 0.975 57.206 56.100 0.217 0.000 1.030 53 R CB 0.152 30.553 30.300 0.169 0.000 0.932 53 R HN 0.703 nan 8.270 nan 0.000 0.477 54 E N -1.018 119.379 120.200 0.328 0.000 2.256 54 E HA 0.114 4.464 4.350 -0.000 0.000 0.267 54 E C 0.943 177.515 176.600 -0.047 0.000 0.892 54 E CA -0.578 55.939 56.400 0.196 0.000 0.775 54 E CB 2.114 31.837 29.700 0.038 0.000 1.207 54 E HN -0.132 nan 8.360 nan 0.000 0.420 55 V N 4.164 123.711 119.914 -0.611 0.000 2.282 55 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 55 V C -1.030 174.858 176.094 -0.344 0.000 1.057 55 V CA 2.032 63.810 62.300 -0.871 0.000 1.032 55 V CB -1.541 29.810 31.823 -0.787 0.000 0.645 55 V HN 0.726 nan 8.190 nan 0.000 0.447 56 P HA -0.099 nan 4.420 nan 0.000 0.213 56 P C 1.816 179.067 177.300 -0.082 0.000 1.169 56 P CA 2.123 65.148 63.100 -0.125 0.000 0.885 56 P CB -0.155 31.485 31.700 -0.099 0.000 0.779 57 A N 1.229 124.015 122.820 -0.056 0.000 1.923 57 A HA -0.317 4.003 4.320 -0.000 0.000 0.222 57 A C 2.577 180.142 177.584 -0.032 0.000 1.258 57 A CA 3.494 55.514 52.037 -0.029 0.000 0.670 57 A CB -1.817 17.183 19.000 -0.001 0.000 0.834 57 A HN 0.307 nan 8.150 nan 0.000 0.470 58 A N -0.166 122.639 122.820 -0.026 0.000 1.873 58 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 58 A C 2.141 179.681 177.584 -0.073 0.000 1.193 58 A CA 1.866 53.876 52.037 -0.044 0.000 0.629 58 A CB -0.872 18.116 19.000 -0.020 0.000 0.826 58 A HN 0.675 nan 8.150 nan 0.000 0.447 59 I N -1.110 119.417 120.570 -0.073 0.000 2.091 59 I HA -0.364 3.806 4.170 -0.000 0.000 0.239 59 I C 2.783 178.866 176.117 -0.057 0.000 1.061 59 I CA 2.181 63.441 61.300 -0.067 0.000 1.317 59 I CB -0.851 37.111 38.000 -0.063 0.000 1.031 59 I HN 0.390 nan 8.210 nan 0.000 0.401 60 Q N 1.491 121.260 119.800 -0.051 0.000 2.077 60 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 60 Q C 2.163 178.137 176.000 -0.042 0.000 0.989 60 Q CA 2.602 58.380 55.803 -0.042 0.000 0.853 60 Q CB -0.153 28.563 28.738 -0.037 0.000 0.907 60 Q HN 0.624 nan 8.270 nan 0.000 0.418 61 K N -1.235 119.138 120.400 -0.045 0.000 2.155 61 K HA 0.036 4.356 4.320 -0.000 0.000 0.203 61 K C 1.896 178.460 176.600 -0.061 0.000 1.052 61 K CA 1.194 57.454 56.287 -0.046 0.000 0.948 61 K CB -0.227 32.248 32.500 -0.041 0.000 0.728 61 K HN 0.157 nan 8.250 nan 0.000 0.448 62 A N 1.623 124.397 122.820 -0.077 0.000 1.872 62 A HA -0.018 4.301 4.320 -0.000 0.000 0.214 62 A C 2.301 179.838 177.584 -0.078 0.000 1.187 62 A CA 1.282 53.262 52.037 -0.096 0.000 0.614 62 A CB -0.471 18.453 19.000 -0.125 0.000 0.826 62 A HN 0.280 nan 8.150 nan 0.000 0.442 63 M N -0.479 119.086 119.600 -0.058 0.000 2.106 63 M HA -0.209 4.271 4.480 -0.000 0.000 0.259 63 M C 2.111 178.383 176.300 -0.047 0.000 1.068 63 M CA 2.119 57.393 55.300 -0.044 0.000 1.100 63 M CB -0.939 31.643 32.600 -0.031 0.000 1.351 63 M HN 0.718 nan 8.290 nan 0.000 0.404 64 E N 0.147 120.320 120.200 -0.045 0.000 2.097 64 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 64 E C 1.753 178.321 176.600 -0.052 0.000 1.000 64 E CA 1.330 57.706 56.400 -0.041 0.000 0.804 64 E CB 0.160 29.838 29.700 -0.036 0.000 0.740 64 E HN 0.267 nan 8.360 nan 0.000 0.454 65 K N 0.084 120.442 120.400 -0.070 0.000 2.209 65 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 65 K C 1.944 178.469 176.600 -0.124 0.000 1.048 65 K CA 0.933 57.163 56.287 -0.095 0.000 0.940 65 K CB -0.313 32.119 32.500 -0.114 0.000 0.729 65 K HN 0.229 nan 8.250 nan 0.000 0.451 66 A N 1.856 124.609 122.820 -0.112 0.000 1.873 66 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 66 A C 2.221 179.773 177.584 -0.054 0.000 1.186 66 A CA 1.174 53.149 52.037 -0.103 0.000 0.616 66 A CB -0.402 18.566 19.000 -0.054 0.000 0.823 66 A HN 0.250 nan 8.150 nan 0.000 0.442 67 R N -0.089 120.389 120.500 -0.036 0.000 2.119 67 R HA -0.119 4.221 4.340 -0.000 0.000 0.246 67 R C 0.255 176.544 176.300 -0.019 0.000 1.146 67 R CA 1.085 57.174 56.100 -0.019 0.000 0.962 67 R CB -0.414 29.876 30.300 -0.017 0.000 0.863 67 R HN 0.472 nan 8.270 nan 0.000 0.442 68 R N 1.645 122.125 120.500 -0.033 0.000 2.441 68 R HA 0.081 4.421 4.340 -0.000 0.000 0.284 68 R C -0.047 176.234 176.300 -0.031 0.000 1.070 68 R CA -0.546 55.537 56.100 -0.028 0.000 1.047 68 R CB -0.267 30.012 30.300 -0.035 0.000 1.016 68 R HN 0.144 nan 8.270 nan 0.000 0.477 69 N N 0.497 119.194 118.700 -0.006 0.000 2.663 69 N HA -0.170 4.570 4.740 -0.000 0.000 0.263 69 N C -0.660 174.878 175.510 0.048 0.000 1.109 69 N CA 0.584 53.644 53.050 0.017 0.000 0.701 69 N CB -0.337 38.151 38.487 0.003 0.000 0.879 69 N HN 0.664 nan 8.380 nan 0.000 0.550 70 M N 0.282 119.911 119.600 0.048 0.000 2.317 70 M HA 0.577 5.057 4.480 -0.000 0.000 0.213 70 M C 0.972 177.314 176.300 0.069 0.000 0.765 70 M CA -0.310 55.031 55.300 0.068 0.000 1.874 70 M CB 0.227 32.852 32.600 0.042 0.000 1.113 70 M HN 0.380 nan 8.290 nan 0.000 0.906 71 I N -1.709 118.888 120.570 0.046 0.000 3.363 71 I HA 0.274 4.444 4.170 -0.000 0.000 0.320 71 I C -1.887 174.239 176.117 0.015 0.000 1.293 71 I CA -0.450 60.868 61.300 0.030 0.000 0.905 71 I CB 2.595 40.610 38.000 0.026 0.000 1.311 71 I HN 0.745 nan 8.210 nan 0.000 0.485 72 N N 1.523 120.226 118.700 0.005 0.000 3.261 72 N HA 0.381 5.121 4.740 -0.000 0.000 0.227 72 N C -2.134 173.370 175.510 -0.010 0.000 1.338 72 N CA -0.343 52.706 53.050 -0.002 0.000 0.833 72 N CB 1.475 39.964 38.487 0.002 0.000 1.606 72 N HN 0.204 nan 8.380 nan 0.000 0.649 73 V N 1.857 121.759 119.914 -0.020 0.000 2.417 73 V HA 0.631 4.751 4.120 -0.000 0.000 0.291 73 V C 0.551 176.626 176.094 -0.031 0.000 1.024 73 V CA -0.844 61.439 62.300 -0.030 0.000 0.861 73 V CB 1.315 33.110 31.823 -0.047 0.000 0.985 73 V HN 0.705 nan 8.190 nan 0.000 0.436 74 A N 6.646 129.452 122.820 -0.023 0.000 2.522 74 A HA 0.563 4.883 4.320 -0.000 0.000 0.256 74 A C -0.251 177.315 177.584 -0.031 0.000 1.086 74 A CA 0.138 52.163 52.037 -0.019 0.000 0.763 74 A CB -0.318 18.679 19.000 -0.006 0.000 1.024 74 A HN 0.821 nan 8.150 nan 0.000 0.502 75 L N 3.065 124.266 121.223 -0.036 0.000 2.316 75 L HA 0.286 4.626 4.340 -0.000 0.000 0.280 75 L C 0.217 177.067 176.870 -0.034 0.000 1.006 75 L CA -0.945 53.866 54.840 -0.049 0.000 0.836 75 L CB 1.210 43.224 42.059 -0.075 0.000 1.221 75 L HN 0.776 nan 8.230 nan 0.000 0.418 76 N N 4.000 122.686 118.700 -0.023 0.000 2.417 76 N HA -0.034 4.706 4.740 -0.000 0.000 0.272 76 N C 0.619 176.122 175.510 -0.012 0.000 1.304 76 N CA 1.058 54.103 53.050 -0.008 0.000 0.906 76 N CB 0.117 38.607 38.487 0.004 0.000 1.135 76 N HN 0.848 nan 8.380 nan 0.000 0.483 77 N N 2.029 120.725 118.700 -0.005 0.000 3.267 77 N HA -0.294 4.446 4.740 -0.000 0.000 0.194 77 N C 0.388 175.894 175.510 -0.008 0.000 0.368 77 N CA 1.926 54.977 53.050 0.003 0.000 2.017 77 N CB -1.488 37.006 38.487 0.012 0.000 1.401 77 N HN 0.629 nan 8.380 nan 0.000 0.383 78 G N -0.193 108.597 108.800 -0.017 0.000 4.213 78 G HA2 0.370 4.330 3.960 -0.000 0.000 0.274 78 G HA3 0.370 4.330 3.960 -0.000 0.000 0.274 78 G C -0.230 174.601 174.900 -0.114 0.000 1.033 78 G CA 0.927 45.985 45.100 -0.069 0.000 0.822 78 G HN 0.616 nan 8.290 nan 0.000 0.432 79 T N -0.146 114.367 114.554 -0.068 0.000 2.604 79 T HA 0.655 5.005 4.350 -0.000 0.000 0.267 79 T C -0.779 173.878 174.700 -0.071 0.000 0.923 79 T CA -0.544 61.517 62.100 -0.066 0.000 1.077 79 T CB 0.647 69.498 68.868 -0.029 0.000 1.392 79 T HN -0.005 nan 8.240 nan 0.000 0.531 80 L N 2.248 123.427 121.223 -0.073 0.000 2.350 80 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 80 L C 1.543 178.374 176.870 -0.065 0.000 1.099 80 L CA -0.572 54.208 54.840 -0.100 0.000 0.808 80 L CB 0.825 42.796 42.059 -0.146 0.000 1.149 80 L HN 0.708 nan 8.230 nan 0.000 0.442 81 Q N 1.226 120.991 119.800 -0.058 0.000 2.096 81 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 81 Q C -0.075 176.006 176.000 0.136 0.000 0.982 81 Q CA 1.581 57.416 55.803 0.053 0.000 0.850 81 Q CB 0.160 28.980 28.738 0.137 0.000 0.901 81 Q HN 0.701 nan 8.270 nan 0.000 0.422 82 H N -4.570 114.470 119.070 -0.051 0.000 2.987 82 H HA 0.319 4.875 4.556 -0.000 0.000 0.316 82 H C -3.062 172.210 175.328 -0.094 0.000 1.380 82 H CA -2.179 53.836 56.048 -0.056 0.000 1.160 82 H CB 0.458 30.193 29.762 -0.045 0.000 1.865 82 H HN -0.199 nan 8.280 nan 0.000 0.521 83 P HA 0.148 nan 4.420 nan 0.000 0.271 83 P C 0.119 177.235 177.300 -0.307 0.000 1.216 83 P CA 0.018 62.965 63.100 -0.255 0.000 0.771 83 P CB 1.574 33.156 31.700 -0.197 0.000 0.864 84 V N 0.218 119.874 119.914 -0.431 0.000 3.145 84 V HA 0.700 4.820 4.120 -0.000 0.000 0.311 84 V C -0.549 175.311 176.094 -0.389 0.000 1.238 84 V CA -1.147 60.956 62.300 -0.327 0.000 1.066 84 V CB 2.114 33.768 31.823 -0.281 0.000 1.144 84 V HN 0.447 nan 8.190 nan 0.000 0.465 85 K N 0.527 120.801 120.400 -0.210 0.000 2.675 85 K HA 0.606 4.926 4.320 -0.000 0.000 0.224 85 K C -0.153 176.395 176.600 -0.086 0.000 1.003 85 K CA -0.061 56.146 56.287 -0.133 0.000 1.034 85 K CB 0.866 33.363 32.500 -0.005 0.000 1.218 85 K HN 1.297 nan 8.250 nan 0.000 0.507 86 G N 1.562 110.300 108.800 -0.103 0.000 2.444 86 G HA2 0.511 4.471 3.960 -0.000 0.000 0.268 86 G HA3 0.511 4.471 3.960 -0.000 0.000 0.268 86 G C -1.202 173.660 174.900 -0.063 0.000 1.203 86 G CA -0.422 44.631 45.100 -0.079 0.000 0.835 86 G HN 0.377 nan 8.290 nan 0.000 0.543 87 V N 2.381 122.273 119.914 -0.037 0.000 2.969 87 V HA 0.700 4.820 4.120 -0.000 0.000 0.304 87 V C -1.797 174.311 176.094 0.024 0.000 1.192 87 V CA -0.878 61.409 62.300 -0.023 0.000 0.962 87 V CB 2.216 34.019 31.823 -0.033 0.000 1.045 87 V HN 1.046 nan 8.190 nan 0.000 0.428 88 H N 3.767 122.794 119.070 -0.073 0.000 3.026 88 H HA 0.479 5.035 4.556 -0.000 0.000 0.352 88 H C 0.243 175.537 175.328 -0.056 0.000 1.090 88 H CA 0.849 56.856 56.048 -0.068 0.000 1.268 88 H CB 2.360 32.067 29.762 -0.092 0.000 1.816 88 H HN 1.047 nan 8.280 nan 0.000 0.518 89 T N 2.912 117.390 114.554 -0.127 0.000 13.957 89 T HA -0.273 4.077 4.350 -0.000 0.000 0.419 89 T C 1.150 175.847 174.700 -0.005 0.000 1.441 89 T CA 1.937 64.030 62.100 -0.011 0.000 2.339 89 T CB -1.486 67.466 68.868 0.140 0.000 2.770 89 T HN 0.814 nan 8.240 nan 0.000 0.371 90 G N 0.817 109.631 108.800 0.023 0.000 3.575 90 G HA2 0.463 4.423 3.960 -0.000 0.000 0.273 90 G HA3 0.463 4.423 3.960 -0.000 0.000 0.273 90 G C -0.060 174.849 174.900 0.014 0.000 1.053 90 G CA 0.879 45.987 45.100 0.013 0.000 0.803 90 G HN 0.759 nan 8.290 nan 0.000 0.528 91 S N 0.943 116.650 115.700 0.013 0.000 2.422 91 S HA 0.582 5.052 4.470 -0.000 0.000 0.308 91 S C -0.215 174.359 174.600 -0.045 0.000 1.097 91 S CA -0.800 57.394 58.200 -0.011 0.000 1.099 91 S CB 0.561 63.754 63.200 -0.012 0.000 0.976 91 S HN 0.216 nan 8.310 nan 0.000 0.471 92 R N 3.302 123.745 120.500 -0.096 0.000 2.346 92 R HA 0.624 4.964 4.340 -0.000 0.000 0.311 92 R C -0.759 175.342 176.300 -0.332 0.000 0.983 92 R CA -0.548 55.441 56.100 -0.185 0.000 0.880 92 R CB 1.046 31.233 30.300 -0.188 0.000 1.100 92 R HN 0.436 nan 8.270 nan 0.000 0.453 93 V N 2.154 121.919 119.914 -0.249 0.000 3.074 93 V HA 0.581 4.701 4.120 -0.000 0.000 0.314 93 V C -1.004 175.035 176.094 -0.091 0.000 1.117 93 V CA -0.970 61.204 62.300 -0.209 0.000 1.014 93 V CB 2.416 34.165 31.823 -0.123 0.000 1.057 93 V HN 0.676 nan 8.190 nan 0.000 0.438 94 F N 2.652 122.488 119.950 -0.191 0.000 3.051 94 F HA 0.710 5.237 4.527 -0.000 0.000 0.363 94 F C -0.707 175.063 175.800 -0.050 0.000 1.257 94 F CA -0.490 57.455 58.000 -0.092 0.000 1.126 94 F CB 1.553 40.538 39.000 -0.026 0.000 1.476 94 F HN 0.459 nan 8.300 nan 0.000 0.576 95 M N 4.787 124.163 119.600 -0.373 0.000 2.233 95 M HA 0.440 4.920 4.480 -0.000 0.000 0.355 95 M C -0.918 175.156 176.300 -0.378 0.000 1.191 95 M CA 0.248 55.390 55.300 -0.263 0.000 1.101 95 M CB 1.402 33.866 32.600 -0.227 0.000 1.592 95 M HN 0.641 nan 8.290 nan 0.000 0.461 96 Q N 5.524 125.239 119.800 -0.142 0.000 2.263 96 Q HA 0.456 4.796 4.340 -0.000 0.000 0.262 96 Q C -2.678 173.309 176.000 -0.020 0.000 0.984 96 Q CA -1.869 53.888 55.803 -0.077 0.000 0.813 96 Q CB 2.319 31.124 28.738 0.112 0.000 1.299 96 Q HN 0.328 nan 8.270 nan 0.000 0.428 97 P HA 0.106 nan 4.420 nan 0.000 0.271 97 P C -1.073 176.236 177.300 0.015 0.000 1.220 97 P CA 0.267 63.358 63.100 -0.016 0.000 0.768 97 P CB 1.279 32.965 31.700 -0.023 0.000 0.848 98 A N 3.269 126.100 122.820 0.019 0.000 2.326 98 A HA 0.565 4.885 4.320 -0.000 0.000 0.303 98 A C 0.463 178.063 177.584 0.027 0.000 1.164 98 A CA -0.537 51.518 52.037 0.030 0.000 0.929 98 A CB 0.352 19.372 19.000 0.034 0.000 1.363 98 A HN 0.524 nan 8.150 nan 0.000 0.498 99 S N -0.869 114.849 115.700 0.029 0.000 2.614 99 S HA 0.199 4.669 4.470 -0.000 0.000 0.265 99 S C 0.058 174.676 174.600 0.030 0.000 1.303 99 S CA -0.353 57.863 58.200 0.027 0.000 1.000 99 S CB 0.099 63.314 63.200 0.025 0.000 0.935 99 S HN 0.547 nan 8.310 nan 0.000 0.551 100 E N 0.610 120.827 120.200 0.029 0.000 2.417 100 E HA 0.307 4.657 4.350 -0.000 0.000 0.261 100 E C 1.107 177.725 176.600 0.030 0.000 1.000 100 E CA 0.832 57.252 56.400 0.034 0.000 0.919 100 E CB 0.275 29.993 29.700 0.030 0.000 0.955 100 E HN 0.985 nan 8.360 nan 0.000 0.455 101 G N 3.122 111.943 108.800 0.036 0.000 2.217 101 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.246 101 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.246 101 G C 1.184 176.100 174.900 0.027 0.000 0.990 101 G CA 0.428 45.544 45.100 0.026 0.000 0.627 101 G HN 0.568 nan 8.290 nan 0.000 0.522 102 T N 0.903 115.475 114.554 0.031 0.000 2.849 102 T HA 0.328 4.677 4.350 -0.000 0.000 0.270 102 T C 1.949 176.669 174.700 0.032 0.000 1.066 102 T CA 2.274 64.392 62.100 0.030 0.000 1.130 102 T CB -0.508 68.379 68.868 0.032 0.000 0.864 102 T HN 2.324 nan 8.240 nan 0.000 0.481 103 G N 0.711 109.535 108.800 0.041 0.000 2.710 103 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.668 103 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.668 103 G C -0.592 174.337 174.900 0.049 0.000 1.320 103 G CA -0.403 44.723 45.100 0.044 0.000 0.860 103 G HN 0.562 nan 8.290 nan 0.000 0.538 104 I N 0.909 121.509 120.570 0.050 0.000 2.310 104 I HA 0.558 4.728 4.170 -0.000 0.000 0.287 104 I C 0.158 176.297 176.117 0.037 0.000 1.073 104 I CA -1.095 60.231 61.300 0.045 0.000 1.216 104 I CB -0.214 37.817 38.000 0.052 0.000 1.415 104 I HN 0.408 nan 8.210 nan 0.000 0.480 105 I N 8.283 128.875 120.570 0.037 0.000 2.291 105 I HA 0.607 4.777 4.170 -0.000 0.000 0.290 105 I C 0.183 176.325 176.117 0.040 0.000 1.050 105 I CA -0.039 61.283 61.300 0.037 0.000 1.245 105 I CB 0.770 38.793 38.000 0.040 0.000 1.405 105 I HN 0.664 nan 8.210 nan 0.000 0.478 106 A N 4.549 127.391 122.820 0.036 0.000 2.601 106 A HA 0.759 5.079 4.320 -0.000 0.000 0.291 106 A C -0.080 177.523 177.584 0.032 0.000 1.075 106 A CA -0.302 51.757 52.037 0.036 0.000 0.671 106 A CB 0.536 19.552 19.000 0.026 0.000 1.277 106 A HN 0.657 nan 8.150 nan 0.000 0.417 107 G N -0.174 108.645 108.800 0.033 0.000 2.447 107 G HA2 0.429 4.389 3.960 -0.000 0.000 0.269 107 G HA3 0.429 4.389 3.960 -0.000 0.000 0.269 107 G C 1.115 176.028 174.900 0.022 0.000 1.455 107 G CA 0.543 45.661 45.100 0.029 0.000 1.061 107 G HN 1.592 nan 8.290 nan 0.000 0.545 108 G N -0.208 108.605 108.800 0.021 0.000 2.733 108 G HA2 0.148 4.108 3.960 -0.000 0.000 0.213 108 G HA3 0.148 4.108 3.960 -0.000 0.000 0.213 108 G C 2.073 176.983 174.900 0.015 0.000 1.351 108 G CA 1.994 47.106 45.100 0.020 0.000 0.853 108 G HN 1.092 nan 8.290 nan 0.000 0.590 109 A N -0.321 122.506 122.820 0.011 0.000 2.093 109 A HA -0.107 4.213 4.320 -0.000 0.000 0.222 109 A C 2.436 180.015 177.584 -0.008 0.000 1.162 109 A CA 2.146 54.185 52.037 0.003 0.000 0.655 109 A CB -0.387 18.608 19.000 -0.008 0.000 0.805 109 A HN 0.351 nan 8.150 nan 0.000 0.461 110 M N -0.182 119.415 119.600 -0.006 0.000 2.218 110 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 110 M C 2.374 178.671 176.300 -0.005 0.000 1.081 110 M CA 2.245 57.539 55.300 -0.011 0.000 1.100 110 M CB -1.401 31.200 32.600 0.001 0.000 1.258 110 M HN 0.694 nan 8.290 nan 0.000 0.438 111 R N 0.863 121.368 120.500 0.008 0.000 2.170 111 R HA -0.075 4.265 4.340 -0.000 0.000 0.242 111 R C 2.022 178.331 176.300 0.014 0.000 1.145 111 R CA 1.690 57.798 56.100 0.013 0.000 0.984 111 R CB -1.072 29.241 30.300 0.021 0.000 0.869 111 R HN 0.325 nan 8.270 nan 0.000 0.455 112 A N 1.827 124.655 122.820 0.014 0.000 1.884 112 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 112 A C 2.447 180.042 177.584 0.018 0.000 1.197 112 A CA 2.597 54.646 52.037 0.020 0.000 0.637 112 A CB -0.953 18.061 19.000 0.023 0.000 0.827 112 A HN 0.351 nan 8.150 nan 0.000 0.450 113 V N -1.842 118.076 119.914 0.006 0.000 2.251 113 V HA -0.155 3.965 4.120 -0.000 0.000 0.237 113 V C 2.323 178.412 176.094 -0.007 0.000 1.040 113 V CA 1.441 63.741 62.300 -0.000 0.000 1.005 113 V CB -1.585 30.224 31.823 -0.022 0.000 0.645 113 V HN 0.488 nan 8.190 nan 0.000 0.458 114 L N 0.410 121.620 121.223 -0.022 0.000 2.095 114 L HA -0.325 4.015 4.340 -0.000 0.000 0.229 114 L C 3.008 179.864 176.870 -0.023 0.000 1.097 114 L CA 2.693 57.513 54.840 -0.034 0.000 0.813 114 L CB -1.219 40.821 42.059 -0.032 0.000 0.907 114 L HN 0.616 nan 8.230 nan 0.000 0.445 115 E N 0.910 121.117 120.200 0.011 0.000 2.038 115 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 115 E C 2.037 178.667 176.600 0.050 0.000 1.000 115 E CA 2.311 58.742 56.400 0.051 0.000 0.803 115 E CB -0.158 29.577 29.700 0.057 0.000 0.750 115 E HN 0.462 nan 8.360 nan 0.000 0.448 116 V N -1.438 118.495 119.914 0.033 0.000 3.510 116 V HA 0.214 4.334 4.120 -0.000 0.000 0.270 116 V C 1.790 177.894 176.094 0.017 0.000 1.201 116 V CA 1.267 63.587 62.300 0.032 0.000 1.166 116 V CB -0.362 31.480 31.823 0.031 0.000 0.825 116 V HN 0.303 nan 8.190 nan 0.000 0.484 117 A N -0.170 122.646 122.820 -0.007 0.000 2.267 117 A HA 0.597 4.917 4.320 -0.000 0.000 0.213 117 A C 1.961 179.508 177.584 -0.061 0.000 1.192 117 A CA 0.807 52.827 52.037 -0.029 0.000 0.851 117 A CB -0.077 18.898 19.000 -0.042 0.000 0.881 117 A HN 1.585 nan 8.150 nan 0.000 0.494 118 G N -1.466 107.285 108.800 -0.082 0.000 2.179 118 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 118 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 118 G C 0.146 174.717 174.900 -0.548 0.000 0.990 118 G CA -0.037 44.954 45.100 -0.182 0.000 0.646 118 G HN 0.822 nan 8.290 nan 0.000 0.517 119 V N 1.652 121.344 119.914 -0.371 0.000 2.583 119 V HA 0.571 4.691 4.120 -0.000 0.000 0.287 119 V C 1.147 177.028 176.094 -0.355 0.000 1.051 119 V CA 0.018 62.098 62.300 -0.367 0.000 1.010 119 V CB 1.345 33.076 31.823 -0.154 0.000 0.988 119 V HN 0.348 nan 8.190 nan 0.000 0.478 120 H N 1.627 120.695 119.070 -0.004 0.000 3.266 120 H HA 0.283 4.839 4.556 -0.000 0.000 0.246 120 H C -0.200 175.129 175.328 0.002 0.000 0.998 120 H CA -0.139 55.909 56.048 -0.000 0.000 1.152 120 H CB 0.691 30.454 29.762 0.001 0.000 1.466 120 H HN 0.538 nan 8.280 nan 0.000 0.481 121 N N 1.708 120.460 118.700 0.086 0.000 2.617 121 N HA 0.343 5.083 4.740 -0.000 0.000 0.263 121 N C -0.884 174.639 175.510 0.023 0.000 1.074 121 N CA -0.107 52.976 53.050 0.056 0.000 0.841 121 N CB 2.811 41.333 38.487 0.057 0.000 1.221 121 N HN -0.022 nan 8.380 nan 0.000 0.529 122 V N -0.793 119.134 119.914 0.022 0.000 2.752 122 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 122 V C -0.494 175.618 176.094 0.030 0.000 1.133 122 V CA -1.236 61.071 62.300 0.012 0.000 0.919 122 V CB 1.393 33.206 31.823 -0.016 0.000 1.026 122 V HN 0.247 nan 8.190 nan 0.000 0.429 123 L N 2.018 123.269 121.223 0.047 0.000 2.598 123 L HA 0.943 5.283 4.340 -0.000 0.000 0.241 123 L C 0.548 177.483 176.870 0.108 0.000 1.244 123 L CA -0.544 54.338 54.840 0.070 0.000 1.198 123 L CB -0.212 41.892 42.059 0.074 0.000 1.448 123 L HN 0.853 nan 8.230 nan 0.000 0.406 124 A N 2.337 125.210 122.820 0.088 0.000 2.305 124 A HA 0.846 5.166 4.320 -0.000 0.000 0.322 124 A C 0.051 177.708 177.584 0.122 0.000 1.187 124 A CA -0.575 51.535 52.037 0.121 0.000 0.825 124 A CB 0.969 19.993 19.000 0.040 0.000 1.164 124 A HN 0.623 nan 8.150 nan 0.000 0.498 125 K N 1.348 121.856 120.400 0.180 0.000 2.601 125 K HA 0.734 5.054 4.320 -0.000 0.000 0.249 125 K C -0.701 175.993 176.600 0.157 0.000 0.966 125 K CA 0.021 56.401 56.287 0.154 0.000 0.827 125 K CB 1.458 34.053 32.500 0.158 0.000 1.178 125 K HN 0.838 nan 8.250 nan 0.000 0.437 126 A N 2.888 125.736 122.820 0.047 0.000 2.269 126 A HA 0.832 5.152 4.320 -0.000 0.000 0.319 126 A C -1.025 176.546 177.584 -0.023 0.000 1.110 126 A CA -0.524 51.422 52.037 -0.152 0.000 0.847 126 A CB 0.131 19.054 19.000 -0.128 0.000 1.161 126 A HN 0.828 nan 8.150 nan 0.000 0.497 127 Y N -2.953 117.364 120.300 0.028 0.000 2.896 127 Y HA 0.754 5.304 4.550 -0.000 0.000 0.317 127 Y C 0.999 176.908 175.900 0.014 0.000 1.444 127 Y CA -0.684 57.424 58.100 0.014 0.000 1.084 127 Y CB 0.061 38.523 38.460 0.003 0.000 1.382 127 Y HN 1.816 nan 8.280 nan 0.000 0.471 128 G N 0.463 109.406 108.800 0.238 0.000 4.315 128 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.280 128 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.280 128 G C -0.172 174.772 174.900 0.073 0.000 1.649 128 G CA 0.107 45.285 45.100 0.131 0.000 1.108 128 G HN 1.084 nan 8.290 nan 0.000 0.667 129 S N 1.096 116.821 115.700 0.041 0.000 2.437 129 S HA 0.582 5.052 4.470 -0.000 0.000 0.305 129 S C 1.278 175.891 174.600 0.021 0.000 1.109 129 S CA 0.936 59.153 58.200 0.028 0.000 1.099 129 S CB 1.363 64.574 63.200 0.018 0.000 1.004 129 S HN 1.519 nan 8.310 nan 0.000 0.475 130 T N 1.522 116.091 114.554 0.025 0.000 3.107 130 T HA 0.144 4.494 4.350 -0.000 0.000 0.249 130 T C 0.531 175.239 174.700 0.012 0.000 1.096 130 T CA -0.274 61.838 62.100 0.021 0.000 1.012 130 T CB -0.664 68.222 68.868 0.029 0.000 0.977 130 T HN 0.619 nan 8.240 nan 0.000 0.527 131 N N 3.486 122.191 118.700 0.008 0.000 2.412 131 N HA 0.065 4.805 4.740 -0.000 0.000 0.258 131 N C -0.854 174.650 175.510 -0.010 0.000 1.236 131 N CA -1.126 51.925 53.050 0.003 0.000 0.882 131 N CB 0.958 39.444 38.487 -0.002 0.000 1.066 131 N HN 0.009 nan 8.380 nan 0.000 0.465 132 P HA -0.180 nan 4.420 nan 0.000 0.210 132 P C 1.334 178.610 177.300 -0.040 0.000 1.191 132 P CA 1.263 64.361 63.100 -0.003 0.000 0.917 132 P CB 0.023 31.743 31.700 0.032 0.000 0.778 133 I N 0.416 120.954 120.570 -0.053 0.000 2.161 133 I HA -0.325 3.845 4.170 -0.000 0.000 0.246 133 I C 2.290 178.300 176.117 -0.179 0.000 1.048 133 I CA 1.954 63.170 61.300 -0.139 0.000 1.314 133 I CB -1.407 36.450 38.000 -0.239 0.000 1.014 133 I HN -0.005 nan 8.210 nan 0.000 0.418 134 N N 0.019 118.637 118.700 -0.136 0.000 2.124 134 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 134 N C 2.041 177.456 175.510 -0.159 0.000 1.045 134 N CA 1.361 54.323 53.050 -0.147 0.000 0.846 134 N CB -0.787 37.679 38.487 -0.035 0.000 1.020 134 N HN 0.134 nan 8.380 nan 0.000 0.432 135 V N 1.458 121.314 119.914 -0.095 0.000 2.226 135 V HA -0.286 3.834 4.120 -0.000 0.000 0.254 135 V C 2.441 178.452 176.094 -0.138 0.000 1.065 135 V CA 2.204 64.450 62.300 -0.091 0.000 1.039 135 V CB -1.084 30.704 31.823 -0.058 0.000 0.653 135 V HN 0.224 nan 8.190 nan 0.000 0.450 136 V N 0.122 119.949 119.914 -0.145 0.000 2.250 136 V HA -0.419 3.701 4.120 -0.000 0.000 0.253 136 V C 2.610 178.506 176.094 -0.329 0.000 1.065 136 V CA 3.080 65.268 62.300 -0.187 0.000 1.039 136 V CB -0.606 31.130 31.823 -0.144 0.000 0.647 136 V HN 0.586 nan 8.190 nan 0.000 0.446 137 R N -0.663 119.555 120.500 -0.470 0.000 2.127 137 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 137 R C 2.260 178.338 176.300 -0.370 0.000 1.134 137 R CA 1.665 57.382 56.100 -0.638 0.000 0.975 137 R CB -0.520 29.289 30.300 -0.819 0.000 0.865 137 R HN 0.688 nan 8.270 nan 0.000 0.447 138 A N -0.224 122.457 122.820 -0.231 0.000 1.872 138 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 138 A C 2.107 179.622 177.584 -0.115 0.000 1.187 138 A CA 1.797 53.780 52.037 -0.090 0.000 0.614 138 A CB -0.844 18.131 19.000 -0.042 0.000 0.826 138 A HN 0.404 nan 8.150 nan 0.000 0.442 139 T N 0.889 115.363 114.554 -0.133 0.000 2.653 139 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 139 T C 1.785 176.410 174.700 -0.124 0.000 1.035 139 T CA 1.827 63.856 62.100 -0.118 0.000 1.154 139 T CB -0.591 68.213 68.868 -0.108 0.000 0.862 139 T HN 0.423 nan 8.240 nan 0.000 0.441 140 I N 1.424 121.900 120.570 -0.156 0.000 2.127 140 I HA -0.223 3.947 4.170 -0.000 0.000 0.241 140 I C 2.725 178.777 176.117 -0.108 0.000 1.075 140 I CA 1.676 62.892 61.300 -0.141 0.000 1.334 140 I CB -0.529 37.349 38.000 -0.204 0.000 1.040 140 I HN 0.357 nan 8.210 nan 0.000 0.405 141 D N 1.316 121.654 120.400 -0.104 0.000 2.127 141 D HA -0.231 4.409 4.640 -0.000 0.000 0.190 141 D C 2.135 178.392 176.300 -0.071 0.000 1.000 141 D CA 2.191 56.152 54.000 -0.064 0.000 0.839 141 D CB -0.331 40.450 40.800 -0.032 0.000 0.955 141 D HN 0.375 nan 8.370 nan 0.000 0.446 142 G N 1.176 109.923 108.800 -0.089 0.000 2.547 142 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.221 142 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.221 142 G C 2.105 176.931 174.900 -0.123 0.000 1.140 142 G CA 1.102 46.136 45.100 -0.111 0.000 0.760 142 G HN 0.392 nan 8.290 nan 0.000 0.583 143 L N -0.167 120.988 121.223 -0.113 0.000 2.046 143 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 143 L C 2.779 179.598 176.870 -0.085 0.000 1.077 143 L CA 1.376 56.150 54.840 -0.110 0.000 0.747 143 L CB -0.446 41.559 42.059 -0.090 0.000 0.896 143 L HN 0.228 nan 8.230 nan 0.000 0.432 144 E N -0.108 120.054 120.200 -0.063 0.000 2.401 144 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 144 E C 1.755 178.335 176.600 -0.033 0.000 1.023 144 E CA 0.581 56.957 56.400 -0.040 0.000 0.859 144 E CB 0.027 29.710 29.700 -0.028 0.000 0.780 144 E HN 0.443 nan 8.360 nan 0.000 0.523 145 N N 0.460 119.130 118.700 -0.049 0.000 2.349 145 N HA 0.001 4.741 4.740 -0.000 0.000 0.180 145 N C 0.715 176.218 175.510 -0.010 0.000 1.024 145 N CA 0.326 53.360 53.050 -0.026 0.000 0.869 145 N CB -0.123 38.344 38.487 -0.034 0.000 1.022 145 N HN 0.254 nan 8.380 nan 0.000 0.433 146 M N 2.262 121.797 119.600 -0.109 0.000 2.889 146 M HA 0.013 4.493 4.480 -0.000 0.000 0.365 146 M C -1.237 175.102 176.300 0.064 0.000 1.815 146 M CA 0.229 55.409 55.300 -0.200 0.000 1.289 146 M CB -1.054 31.294 32.600 -0.420 0.000 2.087 146 M HN -0.076 nan 8.290 nan 0.000 0.468 147 N N 2.710 121.580 118.700 0.282 0.000 2.488 147 N HA 0.315 5.055 4.740 -0.000 0.000 0.274 147 N C 0.021 175.619 175.510 0.146 0.000 1.111 147 N CA -0.404 52.735 53.050 0.149 0.000 0.974 147 N CB 0.944 39.483 38.487 0.086 0.000 1.089 147 N HN 0.795 nan 8.380 nan 0.000 0.465 148 S N 2.401 118.143 115.700 0.071 0.000 2.580 148 S HA 0.066 4.536 4.470 -0.000 0.000 0.261 148 S C -1.208 173.413 174.600 0.034 0.000 1.366 148 S CA -0.811 57.420 58.200 0.052 0.000 0.996 148 S CB 0.634 63.849 63.200 0.024 0.000 0.902 148 S HN 0.476 nan 8.310 nan 0.000 0.566 149 P HA -0.186 nan 4.420 nan 0.000 0.212 149 P C 1.462 178.759 177.300 -0.004 0.000 1.180 149 P CA 1.561 64.662 63.100 0.002 0.000 0.906 149 P CB -0.247 31.456 31.700 0.005 0.000 0.782 150 E N -0.638 119.562 120.200 0.000 0.000 2.267 150 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 150 E C 1.915 178.514 176.600 -0.002 0.000 0.998 150 E CA 0.990 57.389 56.400 -0.002 0.000 0.830 150 E CB -1.065 28.636 29.700 0.001 0.000 0.751 150 E HN 0.142 nan 8.360 nan 0.000 0.491 151 M N 1.171 120.772 119.600 0.001 0.000 2.067 151 M HA -0.084 4.396 4.480 -0.000 0.000 0.260 151 M C 2.446 178.743 176.300 -0.006 0.000 1.069 151 M CA 0.874 56.175 55.300 0.002 0.000 1.117 151 M CB -0.865 31.741 32.600 0.010 0.000 1.334 151 M HN 0.030 nan 8.290 nan 0.000 0.407 152 V N 0.319 120.225 119.914 -0.014 0.000 2.332 152 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 152 V C 2.620 178.703 176.094 -0.019 0.000 1.055 152 V CA 1.798 64.083 62.300 -0.025 0.000 1.038 152 V CB -1.624 30.172 31.823 -0.045 0.000 0.651 152 V HN 0.522 nan 8.190 nan 0.000 0.450 153 A N 0.062 122.873 122.820 -0.015 0.000 1.883 153 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 153 A C 2.449 180.028 177.584 -0.008 0.000 1.186 153 A CA 2.295 54.325 52.037 -0.012 0.000 0.624 153 A CB -0.847 18.148 19.000 -0.009 0.000 0.822 153 A HN 0.580 nan 8.150 nan 0.000 0.444 154 A N -0.233 122.584 122.820 -0.006 0.000 1.858 154 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 154 A C 2.130 179.711 177.584 -0.005 0.000 1.190 154 A CA 2.110 54.144 52.037 -0.004 0.000 0.617 154 A CB -0.602 18.396 19.000 -0.002 0.000 0.827 154 A HN 0.565 nan 8.150 nan 0.000 0.443 155 K N 0.080 120.477 120.400 -0.006 0.000 2.052 155 K HA -0.243 4.077 4.320 -0.000 0.000 0.215 155 K C 1.700 178.296 176.600 -0.007 0.000 1.053 155 K CA 1.937 58.221 56.287 -0.006 0.000 0.934 155 K CB -0.186 32.309 32.500 -0.008 0.000 0.717 155 K HN 0.718 nan 8.250 nan 0.000 0.450 156 R N -1.855 118.639 120.500 -0.009 0.000 2.884 156 R HA 0.406 4.746 4.340 -0.000 0.000 0.199 156 R C 1.437 177.732 176.300 -0.008 0.000 1.508 156 R CA -0.217 55.878 56.100 -0.009 0.000 0.952 156 R CB -0.913 29.380 30.300 -0.011 0.000 2.325 156 R HN 0.249 nan 8.270 nan 0.000 0.514 157 G N 0.581 109.376 108.800 -0.008 0.000 3.099 157 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.331 157 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.331 157 G C -0.407 174.490 174.900 -0.005 0.000 1.216 157 G CA 1.295 46.391 45.100 -0.007 0.000 0.977 157 G HN 0.757 nan 8.290 nan 0.000 0.600 158 K N 0.000 120.397 120.400 -0.004 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 158 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543