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 1p5v_1_B DATA FIRST_RESID 14 DATA SEQUENCE VEPARITLTY KEGAPITIMD NGNIDTELLV GTLTLGGYKT GTTSTSVNFT DATA SEQUENCE DAAGDPMYLT FTSQDGNNHQ FTTKVIGKDS RDFDISPKVN GENLVGDDVV DATA SEQUENCE LATGSQDFFV RSIGSKGGKL AAGKYTDAVT VTVSNQ 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.095 176.094 0.001 0.000 1.182 14 V CA 0.000 62.301 62.300 0.001 0.000 1.235 14 V CB 0.000 31.824 31.823 0.001 0.000 1.184 15 E N 2.882 123.083 120.200 0.002 0.000 2.174 15 E HA 0.802 5.153 4.350 0.001 0.000 0.282 15 E C -2.461 174.141 176.600 0.003 0.000 0.992 15 E CA -1.675 54.727 56.400 0.002 0.000 0.803 15 E CB 1.298 31.000 29.700 0.005 0.000 1.090 15 E HN 0.834 nan 8.360 nan 0.000 0.396 16 P HA 0.299 nan 4.420 nan 0.000 0.272 16 P C -1.449 175.854 177.300 0.005 0.000 1.230 16 P CA -0.547 62.554 63.100 0.002 0.000 0.788 16 P CB 1.057 32.757 31.700 -0.001 0.000 0.949 17 A N 2.407 125.231 122.820 0.007 0.000 2.412 17 A HA 0.389 4.710 4.320 0.001 0.000 0.334 17 A C -0.002 177.589 177.584 0.012 0.000 1.419 17 A CA -0.689 51.356 52.037 0.014 0.000 0.930 17 A CB -0.015 18.995 19.000 0.016 0.000 1.149 17 A HN 0.444 nan 8.150 nan 0.000 0.515 18 R N 2.421 122.926 120.500 0.009 0.000 2.312 18 R HA 0.655 4.996 4.340 0.001 0.000 0.311 18 R C -0.919 175.389 176.300 0.014 0.000 1.004 18 R CA -0.525 55.577 56.100 0.004 0.000 0.902 18 R CB 1.405 31.699 30.300 -0.010 0.000 1.073 18 R HN 0.472 nan 8.270 nan 0.000 0.457 19 I N 2.293 122.875 120.570 0.020 0.000 2.582 19 I HA 0.287 4.457 4.170 0.001 0.000 0.292 19 I C 0.195 176.329 176.117 0.029 0.000 1.066 19 I CA -0.523 60.801 61.300 0.039 0.000 1.053 19 I CB 2.118 40.145 38.000 0.046 0.000 1.241 19 I HN 0.738 nan 8.210 nan 0.000 0.421 20 T N 3.662 118.239 114.554 0.038 0.000 2.907 20 T HA 0.826 5.177 4.350 0.001 0.000 0.292 20 T C -0.971 173.771 174.700 0.071 0.000 1.043 20 T CA -0.790 61.334 62.100 0.039 0.000 1.003 20 T CB 2.584 71.464 68.868 0.020 0.000 1.084 20 T HN 0.323 nan 8.240 nan 0.000 0.483 21 L N 1.015 122.285 121.223 0.079 0.000 2.431 21 L HA 0.750 5.091 4.340 0.001 0.000 0.266 21 L C -0.823 176.118 176.870 0.118 0.000 0.978 21 L CA -0.090 54.821 54.840 0.119 0.000 0.822 21 L CB 2.582 44.718 42.059 0.129 0.000 1.310 21 L HN 1.008 nan 8.230 nan 0.000 0.409 22 T N 3.353 117.986 114.554 0.132 0.000 2.848 22 T HA 0.404 4.755 4.350 0.001 0.000 0.285 22 T C -1.739 173.068 174.700 0.179 0.000 0.995 22 T CA -0.166 62.010 62.100 0.126 0.000 0.970 22 T CB 0.988 69.898 68.868 0.070 0.000 0.976 22 T HN 0.371 nan 8.240 nan 0.000 0.441 23 Y N 3.009 123.352 120.300 0.073 0.000 2.328 23 Y HA 0.556 5.106 4.550 0.001 0.000 0.333 23 Y C -0.224 175.716 175.900 0.067 0.000 0.958 23 Y CA -1.160 56.990 58.100 0.083 0.000 1.167 23 Y CB 0.933 39.452 38.460 0.099 0.000 1.151 23 Y HN 0.473 nan 8.280 nan 0.000 0.470 24 K N 5.595 125.682 120.400 -0.521 0.000 2.293 24 K HA 0.275 4.595 4.320 0.001 0.000 0.267 24 K C -0.536 175.657 176.600 -0.679 0.000 1.010 24 K CA -0.437 55.591 56.287 -0.430 0.000 0.875 24 K CB 0.722 33.098 32.500 -0.206 0.000 1.106 24 K HN 0.765 nan 8.250 nan 0.000 0.450 25 E N 1.790 121.738 120.200 -0.420 0.000 2.415 25 E HA 0.037 4.388 4.350 0.001 0.000 0.262 25 E C 0.364 176.887 176.600 -0.129 0.000 1.038 25 E CA -0.058 56.210 56.400 -0.219 0.000 0.921 25 E CB 0.874 30.590 29.700 0.026 0.000 0.950 25 E HN 0.778 nan 8.360 nan 0.000 0.438 26 G N 0.918 109.682 108.800 -0.060 0.000 2.531 26 G HA2 0.498 4.459 3.960 0.001 0.000 0.281 26 G HA3 0.498 4.459 3.960 0.001 0.000 0.281 26 G C -0.555 174.336 174.900 -0.015 0.000 1.382 26 G CA -0.174 44.909 45.100 -0.029 0.000 1.045 26 G HN 0.623 nan 8.290 nan 0.000 0.533 27 A N -0.298 122.511 122.820 -0.018 0.000 2.366 27 A HA 0.608 4.928 4.320 0.001 0.000 0.249 27 A C -1.939 175.632 177.584 -0.022 0.000 1.084 27 A CA -0.718 51.307 52.037 -0.020 0.000 0.794 27 A CB -0.467 18.518 19.000 -0.026 0.000 1.034 27 A HN 0.460 nan 8.150 nan 0.000 0.491 28 P HA 0.207 nan 4.420 nan 0.000 0.267 28 P C -0.816 176.454 177.300 -0.050 0.000 1.200 28 P CA 0.425 63.511 63.100 -0.022 0.000 0.772 28 P CB 0.253 31.945 31.700 -0.014 0.000 0.855 29 I N 1.712 122.240 120.570 -0.070 0.000 2.359 29 I HA 0.315 4.486 4.170 0.001 0.000 0.294 29 I C 0.426 176.480 176.117 -0.105 0.000 0.987 29 I CA -0.496 60.733 61.300 -0.118 0.000 1.225 29 I CB 1.631 39.518 38.000 -0.189 0.000 1.366 29 I HN 0.323 nan 8.210 nan 0.000 0.466 30 T N 3.758 118.247 114.554 -0.108 0.000 2.824 30 T HA 0.636 4.987 4.350 0.001 0.000 0.282 30 T C -0.320 174.312 174.700 -0.113 0.000 0.993 30 T CA -0.710 61.336 62.100 -0.090 0.000 0.967 30 T CB 1.428 70.258 68.868 -0.064 0.000 0.960 30 T HN 0.265 nan 8.240 nan 0.000 0.441 31 I N 2.984 123.489 120.570 -0.107 0.000 2.692 31 I HA 0.189 4.360 4.170 0.001 0.000 0.284 31 I C 0.810 176.878 176.117 -0.081 0.000 1.159 31 I CA -0.200 61.034 61.300 -0.110 0.000 1.423 31 I CB 0.497 38.444 38.000 -0.090 0.000 1.380 31 I HN 0.543 nan 8.210 nan 0.000 0.580 32 M N 2.956 122.509 119.600 -0.079 0.000 2.369 32 M HA 0.213 4.693 4.480 0.001 0.000 0.291 32 M C 1.645 177.916 176.300 -0.047 0.000 1.178 32 M CA 0.564 55.828 55.300 -0.059 0.000 0.996 32 M CB 0.663 33.228 32.600 -0.058 0.000 1.472 32 M HN 0.765 nan 8.290 nan 0.000 0.496 33 D N 0.311 120.689 120.400 -0.037 0.000 2.220 33 D HA -0.225 4.415 4.640 0.001 0.000 0.198 33 D C 1.059 177.343 176.300 -0.027 0.000 1.001 33 D CA 2.139 56.123 54.000 -0.028 0.000 0.875 33 D CB -1.127 nan 40.800 nan 0.000 0.921 33 D HN 0.796 nan 8.370 nan 0.000 0.454 34 N N -1.765 116.917 118.700 -0.030 0.000 2.373 34 N HA 0.308 5.049 4.740 0.001 0.000 0.181 34 N C 1.659 177.151 175.510 -0.030 0.000 1.082 34 N CA 1.362 54.396 53.050 -0.026 0.000 0.885 34 N CB 0.548 39.020 38.487 -0.025 0.000 0.977 34 N HN 0.895 nan 8.380 nan 0.000 0.462 35 G N -0.939 107.836 108.800 -0.042 0.000 2.168 35 G HA2 -0.215 3.745 3.960 0.001 0.000 0.197 35 G HA3 -0.215 3.745 3.960 0.001 0.000 0.197 35 G C -0.717 174.143 174.900 -0.067 0.000 0.997 35 G CA -0.325 44.744 45.100 -0.051 0.000 0.658 35 G HN 0.395 nan 8.290 nan 0.000 0.513 36 N N 0.628 119.285 118.700 -0.072 0.000 2.456 36 N HA 0.650 5.391 4.740 0.001 0.000 0.296 36 N C 0.733 176.162 175.510 -0.134 0.000 1.102 36 N CA -0.306 52.689 53.050 -0.091 0.000 0.924 36 N CB 1.613 40.058 38.487 -0.069 0.000 1.186 36 N HN 0.658 nan 8.380 nan 0.000 0.492 37 I N -2.103 118.351 120.570 -0.194 0.000 2.612 37 I HA 0.366 4.536 4.170 0.001 0.000 0.295 37 I C 0.365 176.370 176.117 -0.186 0.000 1.011 37 I CA -0.695 60.460 61.300 -0.242 0.000 1.326 37 I CB 0.703 38.451 38.000 -0.419 0.000 1.427 37 I HN 0.141 nan 8.210 nan 0.000 0.537 38 D N 2.677 122.978 120.400 -0.165 0.000 2.400 38 D HA 0.081 4.722 4.640 0.001 0.000 0.238 38 D C -0.170 176.058 176.300 -0.120 0.000 1.157 38 D CA 0.348 54.276 54.000 -0.120 0.000 0.889 38 D CB 1.247 41.985 40.800 -0.104 0.000 1.199 38 D HN 0.701 nan 8.370 nan 0.000 0.436 39 T N 1.099 115.604 114.554 -0.082 0.000 2.902 39 T HA 0.094 4.444 4.350 0.001 0.000 0.280 39 T C 0.096 174.766 174.700 -0.050 0.000 0.992 39 T CA -0.227 61.836 62.100 -0.062 0.000 1.015 39 T CB 0.478 69.323 68.868 -0.039 0.000 1.044 39 T HN 0.417 nan 8.240 nan 0.000 0.520 40 E N 0.022 120.205 120.200 -0.029 0.000 3.170 40 E HA -0.170 4.181 4.350 0.001 0.000 0.284 40 E C -0.199 176.382 176.600 -0.031 0.000 0.967 40 E CA 0.386 56.775 56.400 -0.018 0.000 0.919 40 E CB -1.786 27.901 29.700 -0.022 0.000 1.469 40 E HN 0.595 nan 8.360 nan 0.000 0.444 41 L N 0.988 122.180 121.223 -0.051 0.000 2.453 41 L HA 0.045 4.386 4.340 0.001 0.000 0.272 41 L C 0.985 177.839 176.870 -0.025 0.000 1.182 41 L CA -0.364 54.440 54.840 -0.059 0.000 0.858 41 L CB 0.082 42.079 42.059 -0.103 0.000 1.120 41 L HN 0.043 nan 8.230 nan 0.000 0.474 42 L N 4.842 126.056 121.223 -0.015 0.000 2.454 42 L HA 0.074 4.414 4.340 0.001 0.000 0.284 42 L C 0.796 177.681 176.870 0.026 0.000 1.139 42 L CA 0.517 55.375 54.840 0.030 0.000 0.911 42 L CB 0.898 42.973 42.059 0.027 0.000 1.262 42 L HN 0.430 nan 8.230 nan 0.000 0.453 43 V N 4.547 124.488 119.914 0.046 0.000 2.358 43 V HA 0.202 4.323 4.120 0.001 0.000 0.246 43 V C 1.321 177.479 176.094 0.108 0.000 1.047 43 V CA 1.399 63.727 62.300 0.046 0.000 1.035 43 V CB -1.086 30.752 31.823 0.025 0.000 0.658 43 V HN 0.956 nan 8.190 nan 0.000 0.452 44 G N -1.769 107.111 108.800 0.133 0.000 2.349 44 G HA2 0.477 4.438 3.960 0.001 0.000 0.294 44 G HA3 0.477 4.438 3.960 0.001 0.000 0.294 44 G C -1.325 173.596 174.900 0.034 0.000 1.380 44 G CA -0.222 44.859 45.100 -0.030 0.000 0.811 44 G HN -0.066 nan 8.290 nan 0.000 0.519 45 T N 0.678 115.133 114.554 -0.166 0.000 2.848 45 T HA 0.625 4.976 4.350 0.001 0.000 0.285 45 T C -0.416 174.245 174.700 -0.064 0.000 0.995 45 T CA -0.288 61.763 62.100 -0.082 0.000 0.970 45 T CB 1.338 70.173 68.868 -0.054 0.000 0.976 45 T HN 0.438 nan 8.240 nan 0.000 0.441 46 L N 2.820 124.069 121.223 0.043 0.000 2.296 46 L HA 0.523 4.863 4.340 0.001 0.000 0.286 46 L C 0.181 177.115 176.870 0.107 0.000 1.023 46 L CA -0.599 54.368 54.840 0.211 0.000 0.812 46 L CB 1.634 43.915 42.059 0.369 0.000 1.223 46 L HN 0.588 nan 8.230 nan 0.000 0.421 47 T N 4.313 118.928 114.554 0.102 0.000 2.772 47 T HA 0.432 4.782 4.350 0.001 0.000 0.288 47 T C -0.520 174.263 174.700 0.138 0.000 0.994 47 T CA -0.341 61.791 62.100 0.054 0.000 0.951 47 T CB 1.161 70.032 68.868 0.006 0.000 0.933 47 T HN 0.192 nan 8.240 nan 0.000 0.447 48 L N 3.887 125.226 121.223 0.193 0.000 2.289 48 L HA 0.825 5.165 4.340 0.001 0.000 0.285 48 L C 0.275 177.289 176.870 0.240 0.000 1.049 48 L CA 0.332 55.332 54.840 0.267 0.000 0.804 48 L CB 0.686 43.000 42.059 0.425 0.000 1.195 48 L HN 0.727 nan 8.230 nan 0.000 0.428 49 G N 1.369 110.250 108.800 0.134 0.000 2.725 49 G HA2 0.551 4.512 3.960 0.001 0.000 0.288 49 G HA3 0.551 4.512 3.960 0.001 0.000 0.288 49 G C 0.158 174.973 174.900 -0.142 0.000 1.399 49 G CA -0.200 44.846 45.100 -0.090 0.000 0.859 49 G HN 1.269 nan 8.290 nan 0.000 0.479 50 G N -1.374 107.234 108.800 -0.321 0.000 2.284 50 G HA2 -0.146 3.815 3.960 0.001 0.000 0.230 50 G HA3 -0.146 3.815 3.960 0.001 0.000 0.230 50 G C 0.624 175.404 174.900 -0.200 0.000 1.021 50 G CA 0.887 45.871 45.100 -0.194 0.000 0.619 50 G HN 1.961 nan 8.290 nan 0.000 0.510 51 Y N 1.528 121.834 120.300 0.010 0.000 2.511 51 Y HA 0.543 5.094 4.550 0.001 0.000 0.347 51 Y C 0.792 176.697 175.900 0.008 0.000 1.257 51 Y CA -0.650 57.456 58.100 0.010 0.000 1.469 51 Y CB 0.433 38.903 38.460 0.017 0.000 1.353 51 Y HN 0.563 nan 8.280 nan 0.000 0.617 52 K N 0.971 121.499 120.400 0.213 0.000 2.218 52 K HA 0.287 4.608 4.320 0.001 0.000 0.276 52 K C -0.582 176.146 176.600 0.215 0.000 1.022 52 K CA -0.439 55.929 56.287 0.135 0.000 0.946 52 K CB 0.680 33.232 32.500 0.087 0.000 1.000 52 K HN 0.764 nan 8.250 nan 0.000 0.468 53 T N 2.173 116.809 114.554 0.137 0.000 2.928 53 T HA 0.272 4.623 4.350 0.001 0.000 0.305 53 T C 1.135 175.898 174.700 0.105 0.000 1.035 53 T CA 0.916 63.104 62.100 0.147 0.000 1.145 53 T CB 0.691 69.608 68.868 0.083 0.000 0.963 53 T HN 0.942 nan 8.240 nan 0.000 0.545 54 G N 2.641 111.494 108.800 0.089 0.000 2.259 54 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 54 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 54 G C 0.415 175.325 174.900 0.016 0.000 1.001 54 G CA -0.147 44.979 45.100 0.044 0.000 0.627 54 G HN 0.841 nan 8.290 nan 0.000 0.501 55 T N 2.566 117.130 114.554 0.016 0.000 2.934 55 T HA 0.451 4.802 4.350 0.001 0.000 0.306 55 T C 0.854 175.480 174.700 -0.122 0.000 1.042 55 T CA 1.238 63.294 62.100 -0.074 0.000 1.145 55 T CB 1.032 69.790 68.868 -0.183 0.000 0.982 55 T HN 1.120 nan 8.240 nan 0.000 0.544 56 T N -1.129 113.369 114.554 -0.093 0.000 2.940 56 T HA 0.432 4.783 4.350 0.001 0.000 0.288 56 T C 1.597 176.266 174.700 -0.052 0.000 1.033 56 T CA -0.409 61.656 62.100 -0.060 0.000 1.033 56 T CB 1.550 70.398 68.868 -0.033 0.000 1.079 56 T HN 0.438 nan 8.240 nan 0.000 0.496 57 S N 0.584 116.280 115.700 -0.007 0.000 2.419 57 S HA -0.165 4.306 4.470 0.001 0.000 0.233 57 S C 1.941 176.547 174.600 0.009 0.000 1.016 57 S CA 1.488 59.713 58.200 0.041 0.000 0.974 57 S CB -1.540 61.711 63.200 0.085 0.000 0.786 57 S HN 1.029 nan 8.310 nan 0.000 0.492 58 T N -1.081 113.467 114.554 -0.009 0.000 3.085 58 T HA 0.154 4.505 4.350 0.001 0.000 0.263 58 T C 1.574 176.256 174.700 -0.031 0.000 1.127 58 T CA 0.877 62.966 62.100 -0.019 0.000 1.103 58 T CB -0.496 68.361 68.868 -0.019 0.000 0.921 58 T HN 0.343 nan 8.240 nan 0.000 0.510 59 S N 0.562 116.239 115.700 -0.039 0.000 2.603 59 S HA 0.278 4.748 4.470 0.001 0.000 0.220 59 S C 0.368 174.926 174.600 -0.070 0.000 0.967 59 S CA -0.261 57.908 58.200 -0.051 0.000 0.920 59 S CB -0.038 63.128 63.200 -0.056 0.000 0.773 59 S HN 0.408 nan 8.310 nan 0.000 0.529 60 V N 2.716 122.586 119.914 -0.073 0.000 2.487 60 V HA 0.521 4.642 4.120 0.001 0.000 0.298 60 V C -0.637 175.388 176.094 -0.116 0.000 1.028 60 V CA -0.940 61.286 62.300 -0.123 0.000 0.860 60 V CB 1.850 33.618 31.823 -0.093 0.000 0.991 60 V HN 0.142 nan 8.190 nan 0.000 0.427 61 N N 3.313 121.904 118.700 -0.181 0.000 2.480 61 N HA 0.506 5.247 4.740 0.001 0.000 0.289 61 N C -1.566 173.838 175.510 -0.177 0.000 1.073 61 N CA -0.427 52.561 53.050 -0.104 0.000 0.885 61 N CB 1.190 39.631 38.487 -0.077 0.000 1.421 61 N HN 0.378 nan 8.380 nan 0.000 0.503 62 F N 1.665 121.542 119.950 -0.121 0.000 2.405 62 F HA 0.404 4.931 4.527 0.001 0.000 0.355 62 F C 1.008 176.755 175.800 -0.089 0.000 1.121 62 F CA -0.235 57.701 58.000 -0.106 0.000 1.112 62 F CB 1.412 40.338 39.000 -0.123 0.000 1.126 62 F HN 0.301 nan 8.300 nan 0.000 0.481 63 T N -0.200 114.384 114.554 0.049 0.000 2.907 63 T HA 0.768 5.119 4.350 0.001 0.000 0.292 63 T C -1.154 173.538 174.700 -0.014 0.000 1.043 63 T CA -0.856 61.248 62.100 0.007 0.000 1.003 63 T CB 2.489 71.343 68.868 -0.024 0.000 1.084 63 T HN 0.490 nan 8.240 nan 0.000 0.483 64 D N 0.053 120.433 120.400 -0.034 0.000 2.610 64 D HA 0.577 5.217 4.640 0.001 0.000 0.271 64 D C 1.125 177.389 176.300 -0.060 0.000 1.174 64 D CA -0.619 53.341 54.000 -0.066 0.000 0.949 64 D CB 1.086 41.818 40.800 -0.114 0.000 1.430 64 D HN 0.651 nan 8.370 nan 0.000 0.467 65 A N 0.344 123.121 122.820 -0.071 0.000 1.902 65 A HA 0.159 4.479 4.320 0.001 0.000 0.217 65 A C 2.132 179.687 177.584 -0.047 0.000 1.181 65 A CA 2.533 54.537 52.037 -0.056 0.000 0.623 65 A CB -1.281 17.683 19.000 -0.061 0.000 0.818 65 A HN 0.792 nan 8.150 nan 0.000 0.443 66 A N -1.292 121.495 122.820 -0.056 0.000 1.940 66 A HA 0.220 4.540 4.320 0.001 0.000 0.219 66 A C 2.273 179.846 177.584 -0.017 0.000 1.176 66 A CA 1.945 53.960 52.037 -0.036 0.000 0.631 66 A CB -1.378 17.598 19.000 -0.040 0.000 0.814 66 A HN 2.009 nan 8.150 nan 0.000 0.446 67 G N -0.623 108.167 108.800 -0.018 0.000 2.203 67 G HA2 -0.288 3.672 3.960 0.001 0.000 0.263 67 G HA3 -0.288 3.672 3.960 0.001 0.000 0.263 67 G C -0.055 174.852 174.900 0.012 0.000 1.012 67 G CA 0.603 45.699 45.100 -0.007 0.000 0.749 67 G HN 0.669 nan 8.290 nan 0.000 0.512 68 D N 1.012 121.434 120.400 0.036 0.000 2.371 68 D HA 0.382 5.022 4.640 0.001 0.000 0.256 68 D C -1.817 174.523 176.300 0.068 0.000 1.193 68 D CA -1.536 52.514 54.000 0.083 0.000 0.881 68 D CB 0.804 41.695 40.800 0.151 0.000 1.143 68 D HN 0.144 nan 8.370 nan 0.000 0.473 69 P HA 0.010 nan 4.420 nan 0.000 0.262 69 P C 0.279 177.468 177.300 -0.186 0.000 1.182 69 P CA 0.443 63.518 63.100 -0.042 0.000 0.761 69 P CB 0.338 32.022 31.700 -0.026 0.000 0.795 70 M N -0.620 118.809 119.600 -0.286 0.000 2.966 70 M HA -0.259 4.222 4.480 0.001 0.000 0.199 70 M C -0.687 175.158 176.300 -0.758 0.000 0.610 70 M CA 1.525 56.485 55.300 -0.567 0.000 0.760 70 M CB -1.971 30.176 32.600 -0.754 0.000 2.724 70 M HN 0.292 nan 8.290 nan 0.000 0.289 71 Y N 0.470 120.776 120.300 0.010 0.000 2.545 71 Y HA 0.795 5.346 4.550 0.001 0.000 0.348 71 Y C -0.064 175.838 175.900 0.003 0.000 1.002 71 Y CA -1.259 56.851 58.100 0.018 0.000 1.039 71 Y CB 1.301 39.781 38.460 0.033 0.000 1.271 71 Y HN -0.039 nan 8.280 nan 0.000 0.467 72 L N 2.263 123.589 121.223 0.171 0.000 2.295 72 L HA 0.557 4.897 4.340 0.001 0.000 0.285 72 L C -0.505 176.391 176.870 0.044 0.000 1.035 72 L CA -0.506 54.365 54.840 0.052 0.000 0.806 72 L CB 1.621 43.703 42.059 0.039 0.000 1.214 72 L HN 0.670 nan 8.230 nan 0.000 0.426 73 T N 2.664 117.151 114.554 -0.112 0.000 2.794 73 T HA 0.556 4.907 4.350 0.001 0.000 0.280 73 T C -0.642 173.846 174.700 -0.352 0.000 0.987 73 T CA -0.240 61.785 62.100 -0.124 0.000 0.993 73 T CB 0.749 69.572 68.868 -0.076 0.000 0.939 73 T HN 0.080 nan 8.240 nan 0.000 0.449 74 F N 1.764 121.463 119.950 -0.418 0.000 2.458 74 F HA 0.511 5.039 4.527 0.001 0.000 0.336 74 F C 0.831 176.514 175.800 -0.195 0.000 1.114 74 F CA -0.662 57.084 58.000 -0.424 0.000 0.987 74 F CB 1.947 40.420 39.000 -0.877 0.000 1.130 74 F HN 0.383 nan 8.300 nan 0.000 0.458 75 T N 1.573 116.177 114.554 0.084 0.000 2.841 75 T HA 0.404 4.754 4.350 0.001 0.000 0.283 75 T C -0.341 174.308 174.700 -0.085 0.000 1.000 75 T CA -0.979 61.158 62.100 0.061 0.000 0.977 75 T CB 1.390 70.237 68.868 -0.034 0.000 0.979 75 T HN 0.592 nan 8.240 nan 0.000 0.446 76 S N 2.710 118.214 115.700 -0.327 0.000 2.584 76 S HA 0.150 4.621 4.470 0.001 0.000 0.270 76 S C 0.487 174.931 174.600 -0.260 0.000 1.346 76 S CA -0.515 57.309 58.200 -0.627 0.000 1.018 76 S CB 0.651 63.513 63.200 -0.563 0.000 0.899 76 S HN 0.554 nan 8.310 nan 0.000 0.542 77 Q N 0.551 120.224 119.800 -0.211 0.000 2.179 77 Q HA 0.138 4.479 4.340 0.001 0.000 0.213 77 Q C -0.021 175.936 176.000 -0.071 0.000 0.833 77 Q CA 0.122 55.865 55.803 -0.101 0.000 0.990 77 Q CB 0.216 28.920 28.738 -0.057 0.000 1.132 77 Q HN 0.957 nan 8.270 nan 0.000 0.493 78 D N -1.651 118.702 120.400 -0.078 0.000 2.368 78 D HA 0.149 4.789 4.640 0.001 0.000 0.218 78 D C 1.121 177.392 176.300 -0.048 0.000 1.112 78 D CA 0.334 54.310 54.000 -0.040 0.000 0.834 78 D CB 0.033 40.827 40.800 -0.011 0.000 0.953 78 D HN 0.157 nan 8.370 nan 0.000 0.505 79 G N 0.915 109.673 108.800 -0.070 0.000 2.168 79 G HA2 -0.360 3.601 3.960 0.001 0.000 0.263 79 G HA3 -0.360 3.601 3.960 0.001 0.000 0.263 79 G C 0.915 175.752 174.900 -0.103 0.000 0.977 79 G CA 0.350 45.405 45.100 -0.074 0.000 0.659 79 G HN 0.407 nan 8.290 nan 0.000 0.533 80 N N 0.646 119.249 118.700 -0.161 0.000 2.336 80 N HA 0.028 4.768 4.740 0.001 0.000 0.189 80 N C 1.080 176.361 175.510 -0.381 0.000 1.113 80 N CA 0.660 53.538 53.050 -0.286 0.000 0.858 80 N CB -0.070 38.176 38.487 -0.402 0.000 0.970 80 N HN 0.549 nan 8.380 nan 0.000 0.471 81 N N 1.353 119.903 118.700 -0.250 0.000 2.735 81 N HA -0.202 4.539 4.740 0.001 0.000 0.248 81 N C -1.161 174.275 175.510 -0.124 0.000 1.083 81 N CA 0.436 53.394 53.050 -0.154 0.000 0.703 81 N CB -1.676 36.748 38.487 -0.105 0.000 1.005 81 N HN 0.327 nan 8.380 nan 0.000 0.550 82 H N 0.815 119.909 119.070 0.041 0.000 2.929 82 H HA 0.206 4.763 4.556 0.001 0.000 0.317 82 H C 0.518 176.001 175.328 0.258 0.000 1.031 82 H CA 0.553 56.699 56.048 0.165 0.000 1.466 82 H CB 0.511 30.423 29.762 0.251 0.000 1.482 82 H HN 0.433 nan 8.280 nan 0.000 0.561 83 Q N 2.430 122.453 119.800 0.371 0.000 2.413 83 Q HA 0.486 4.826 4.340 0.001 0.000 0.276 83 Q C -0.823 175.374 176.000 0.328 0.000 1.099 83 Q CA -0.923 55.050 55.803 0.283 0.000 0.814 83 Q CB 2.744 31.555 28.738 0.121 0.000 1.379 83 Q HN 0.552 nan 8.270 nan 0.000 0.436 84 F N -2.024 118.044 119.950 0.197 0.000 2.613 84 F HA 0.792 5.319 4.527 0.001 0.000 0.314 84 F C -0.470 175.411 175.800 0.136 0.000 1.075 84 F CA -1.004 57.050 58.000 0.090 0.000 0.945 84 F CB 1.262 40.251 39.000 -0.019 0.000 1.310 84 F HN 0.426 nan 8.300 nan 0.000 0.467 85 T N -0.982 113.696 114.554 0.208 0.000 2.952 85 T HA 0.831 5.182 4.350 0.001 0.000 0.286 85 T C -0.457 174.403 174.700 0.267 0.000 1.024 85 T CA -0.349 61.837 62.100 0.144 0.000 1.029 85 T CB 1.638 70.480 68.868 -0.044 0.000 1.094 85 T HN 1.046 nan 8.240 nan 0.000 0.515 86 T N -1.377 113.347 114.554 0.283 0.000 2.896 86 T HA 0.710 5.061 4.350 0.001 0.000 0.297 86 T C -0.915 173.967 174.700 0.303 0.000 1.108 86 T CA -1.226 61.045 62.100 0.285 0.000 1.004 86 T CB 1.875 70.927 68.868 0.307 0.000 1.159 86 T HN 1.013 nan 8.240 nan 0.000 0.499 87 K N 0.265 120.809 120.400 0.240 0.000 2.238 87 K HA 0.817 5.138 4.320 0.001 0.000 0.239 87 K C -1.371 175.273 176.600 0.074 0.000 0.987 87 K CA -1.106 55.283 56.287 0.170 0.000 0.857 87 K CB 1.979 34.588 32.500 0.181 0.000 1.154 87 K HN 0.379 nan 8.250 nan 0.000 0.439 88 V N 2.633 122.531 119.914 -0.027 0.000 2.407 88 V HA 0.457 4.578 4.120 0.001 0.000 0.291 88 V C -0.332 175.743 176.094 -0.030 0.000 1.018 88 V CA -0.633 61.596 62.300 -0.119 0.000 0.842 88 V CB 0.674 32.211 31.823 -0.476 0.000 0.996 88 V HN 0.852 nan 8.190 nan 0.000 0.426 89 I N 1.828 122.475 120.570 0.129 0.000 3.095 89 I HA 1.100 5.271 4.170 0.001 0.000 0.310 89 I C -0.020 176.337 176.117 0.400 0.000 1.196 89 I CA -0.646 60.793 61.300 0.231 0.000 0.985 89 I CB 2.604 40.717 38.000 0.188 0.000 1.250 89 I HN 0.658 nan 8.210 nan 0.000 0.446 90 G N 1.841 110.863 108.800 0.371 0.000 2.663 90 G HA2 0.565 4.526 3.960 0.001 0.000 0.299 90 G HA3 0.565 4.526 3.960 0.001 0.000 0.299 90 G C -1.938 173.116 174.900 0.256 0.000 1.372 90 G CA -0.814 44.497 45.100 0.352 0.000 0.781 90 G HN 0.525 nan 8.290 nan 0.000 0.491 91 K N 0.758 121.282 120.400 0.207 0.000 2.324 91 K HA 0.418 4.738 4.320 0.001 0.000 0.253 91 K C -0.918 175.756 176.600 0.123 0.000 0.932 91 K CA -0.584 55.798 56.287 0.159 0.000 0.799 91 K CB 2.511 35.096 32.500 0.142 0.000 1.154 91 K HN 0.815 nan 8.250 nan 0.000 0.425 92 D N -0.404 120.084 120.400 0.146 0.000 2.539 92 D HA 0.059 4.700 4.640 0.001 0.000 0.276 92 D C 0.999 177.375 176.300 0.127 0.000 1.206 92 D CA -0.410 53.669 54.000 0.130 0.000 1.081 92 D CB 0.298 41.189 40.800 0.152 0.000 1.142 92 D HN 0.326 nan 8.370 nan 0.000 0.595 93 S N -0.752 115.017 115.700 0.114 0.000 2.419 93 S HA -0.190 4.281 4.470 0.001 0.000 0.233 93 S C 1.198 175.861 174.600 0.106 0.000 1.016 93 S CA 0.591 58.847 58.200 0.094 0.000 0.974 93 S CB -0.549 62.697 63.200 0.078 0.000 0.786 93 S HN 0.600 nan 8.310 nan 0.000 0.492 94 R N 0.862 121.469 120.500 0.177 0.000 2.609 94 R HA 0.331 4.671 4.340 0.001 0.000 0.326 94 R C -0.256 176.058 176.300 0.023 0.000 1.090 94 R CA 0.347 56.540 56.100 0.154 0.000 1.072 94 R CB -0.359 30.131 30.300 0.317 0.000 1.330 94 R HN 0.267 nan 8.270 nan 0.000 0.572 95 D N 0.428 120.856 120.400 0.047 0.000 2.945 95 D HA -0.194 4.447 4.640 0.001 0.000 0.225 95 D C -1.088 175.153 176.300 -0.097 0.000 1.158 95 D CA 0.652 54.631 54.000 -0.035 0.000 0.805 95 D CB -1.210 39.523 40.800 -0.112 0.000 1.098 95 D HN 0.223 nan 8.370 nan 0.000 0.426 96 F N 1.026 120.995 119.950 0.031 0.000 2.412 96 F HA 0.276 4.803 4.527 0.001 0.000 0.348 96 F C 1.519 177.347 175.800 0.048 0.000 1.102 96 F CA -0.501 57.519 58.000 0.034 0.000 1.196 96 F CB 0.506 39.525 39.000 0.031 0.000 1.144 96 F HN -0.148 nan 8.300 nan 0.000 0.541 97 D N 3.327 123.844 120.400 0.195 0.000 2.458 97 D HA 0.244 4.885 4.640 0.001 0.000 0.243 97 D C -0.162 176.243 176.300 0.176 0.000 1.146 97 D CA 0.563 54.658 54.000 0.159 0.000 0.877 97 D CB 0.701 41.571 40.800 0.115 0.000 1.176 97 D HN 0.429 nan 8.370 nan 0.000 0.461 98 I N -0.994 119.679 120.570 0.172 0.000 3.145 98 I HA 0.656 4.827 4.170 0.001 0.000 0.313 98 I C -0.767 175.456 176.117 0.176 0.000 1.122 98 I CA -0.765 60.630 61.300 0.157 0.000 0.987 98 I CB 2.333 40.427 38.000 0.157 0.000 1.236 98 I HN 0.223 nan 8.210 nan 0.000 0.453 99 S N 1.235 117.020 115.700 0.142 0.000 2.537 99 S HA 0.740 5.210 4.470 0.001 0.000 0.271 99 S C -3.113 171.513 174.600 0.043 0.000 1.148 99 S CA -1.124 57.137 58.200 0.102 0.000 0.868 99 S CB 1.757 64.978 63.200 0.035 0.000 1.115 99 S HN 0.770 nan 8.310 nan 0.000 0.461 100 P HA 0.263 nan 4.420 nan 0.000 0.274 100 P C -0.903 176.372 177.300 -0.041 0.000 1.256 100 P CA -0.521 62.529 63.100 -0.083 0.000 0.795 100 P CB 0.448 32.013 31.700 -0.225 0.000 1.038 101 K N 0.020 120.411 120.400 -0.014 0.000 2.436 101 K HA 0.289 4.610 4.320 0.001 0.000 0.275 101 K C -0.426 176.186 176.600 0.019 0.000 0.999 101 K CA -0.190 56.086 56.287 -0.017 0.000 0.980 101 K CB 0.206 32.693 32.500 -0.023 0.000 0.919 101 K HN 0.205 nan 8.250 nan 0.000 0.484 102 V N 4.094 123.993 119.914 -0.026 0.000 2.483 102 V HA 0.081 4.201 4.120 0.001 0.000 0.297 102 V C -0.094 175.978 176.094 -0.037 0.000 1.027 102 V CA -1.010 61.283 62.300 -0.011 0.000 0.855 102 V CB 1.312 33.086 31.823 -0.082 0.000 0.995 102 V HN 0.872 nan 8.190 nan 0.000 0.424 103 N N 4.227 122.922 118.700 -0.009 0.000 2.708 103 N HA -0.245 4.495 4.740 0.001 0.000 0.251 103 N C 1.199 176.691 175.510 -0.030 0.000 1.017 103 N CA 1.451 54.489 53.050 -0.020 0.000 0.742 103 N CB -0.789 37.688 38.487 -0.017 0.000 0.943 103 N HN 1.521 nan 8.380 nan 0.000 0.539 104 G N -1.617 107.165 108.800 -0.029 0.000 2.195 104 G HA2 -0.272 3.689 3.960 0.001 0.000 0.246 104 G HA3 -0.272 3.689 3.960 0.001 0.000 0.246 104 G C -0.269 174.608 174.900 -0.037 0.000 0.984 104 G CA 0.543 45.624 45.100 -0.031 0.000 0.633 104 G HN 0.451 nan 8.290 nan 0.000 0.525 105 E N 0.253 120.422 120.200 -0.052 0.000 2.367 105 E HA 0.349 4.700 4.350 0.001 0.000 0.273 105 E C -0.839 175.716 176.600 -0.075 0.000 0.903 105 E CA -0.871 55.493 56.400 -0.059 0.000 0.764 105 E CB 1.090 30.748 29.700 -0.069 0.000 1.252 105 E HN 0.244 nan 8.360 nan 0.000 0.446 106 N N 1.658 120.323 118.700 -0.059 0.000 2.499 106 N HA 0.104 4.845 4.740 0.001 0.000 0.281 106 N C 0.820 176.289 175.510 -0.069 0.000 1.098 106 N CA -0.166 52.851 53.050 -0.054 0.000 0.979 106 N CB 1.892 40.365 38.487 -0.024 0.000 1.121 106 N HN 0.319 nan 8.380 nan 0.000 0.466 107 L N 3.247 124.421 121.223 -0.080 0.000 2.162 107 L HA 0.223 4.564 4.340 0.001 0.000 0.205 107 L C 0.325 177.190 176.870 -0.007 0.000 1.086 107 L CA 1.135 55.933 54.840 -0.071 0.000 0.778 107 L CB 0.379 42.382 42.059 -0.094 0.000 0.928 107 L HN 0.358 nan 8.230 nan 0.000 0.446 108 V N -0.351 119.572 119.914 0.015 0.000 3.087 108 V HA 0.783 4.904 4.120 0.001 0.000 0.306 108 V C -0.400 175.727 176.094 0.054 0.000 1.187 108 V CA 0.020 62.346 62.300 0.043 0.000 0.999 108 V CB 1.283 33.144 31.823 0.063 0.000 1.049 108 V HN 0.677 nan 8.190 nan 0.000 0.431 109 G N 2.995 111.831 108.800 0.061 0.000 2.746 109 G HA2 0.347 4.308 3.960 0.001 0.000 0.685 109 G HA3 0.347 4.308 3.960 0.001 0.000 0.685 109 G C -0.512 174.401 174.900 0.023 0.000 1.350 109 G CA 0.382 45.519 45.100 0.061 0.000 0.837 109 G HN 1.656 nan 8.290 nan 0.000 0.564 110 D N 0.002 120.399 120.400 -0.006 0.000 2.387 110 D HA 0.585 5.225 4.640 0.001 0.000 0.251 110 D C 0.494 176.782 176.300 -0.019 0.000 1.141 110 D CA 0.422 54.405 54.000 -0.029 0.000 0.987 110 D CB 0.713 nan 40.800 nan 0.000 1.116 110 D HN 0.943 nan 8.370 nan 0.000 0.491 111 D N -0.998 119.389 120.400 -0.021 0.000 2.488 111 D HA 0.284 4.925 4.640 0.001 0.000 0.238 111 D C 0.006 176.292 176.300 -0.024 0.000 1.138 111 D CA 0.640 54.631 54.000 -0.015 0.000 0.873 111 D CB 0.658 41.447 40.800 -0.020 0.000 1.183 111 D HN 0.702 nan 8.370 nan 0.000 0.458 112 V N 0.753 120.661 119.914 -0.009 0.000 3.114 112 V HA 0.549 4.670 4.120 0.001 0.000 0.308 112 V C -0.452 175.638 176.094 -0.007 0.000 1.168 112 V CA -1.065 61.228 62.300 -0.012 0.000 1.015 112 V CB 1.607 33.432 31.823 0.004 0.000 1.050 112 V HN 0.261 nan 8.190 nan 0.000 0.433 113 V N 4.065 123.974 119.914 -0.008 0.000 2.572 113 V HA 0.221 4.341 4.120 0.001 0.000 0.291 113 V C 0.699 176.792 176.094 -0.003 0.000 1.039 113 V CA -0.131 62.164 62.300 -0.008 0.000 1.055 113 V CB 0.699 32.525 31.823 0.005 0.000 0.969 113 V HN 0.761 nan 8.190 nan 0.000 0.482 114 L N 4.015 125.213 121.223 -0.041 0.000 2.467 114 L HA 0.323 4.664 4.340 0.001 0.000 0.270 114 L C 1.052 177.953 176.870 0.053 0.000 1.205 114 L CA -0.082 54.728 54.840 -0.050 0.000 0.828 114 L CB 0.199 42.089 42.059 -0.281 0.000 1.101 114 L HN 0.793 nan 8.230 nan 0.000 0.479 115 A N 1.915 124.777 122.820 0.070 0.000 2.531 115 A HA 0.183 4.504 4.320 0.001 0.000 0.236 115 A C 0.427 178.115 177.584 0.175 0.000 1.062 115 A CA -0.247 51.847 52.037 0.095 0.000 0.760 115 A CB -0.223 18.807 19.000 0.049 0.000 0.995 115 A HN 0.731 nan 8.150 nan 0.000 0.501 116 T N 1.837 116.458 114.554 0.111 0.000 2.934 116 T HA 0.409 4.760 4.350 0.001 0.000 0.306 116 T C 1.663 176.370 174.700 0.012 0.000 1.042 116 T CA 1.300 63.450 62.100 0.084 0.000 1.145 116 T CB 0.480 69.373 68.868 0.041 0.000 0.982 116 T HN 2.056 nan 8.240 nan 0.000 0.544 117 G N 3.063 111.804 108.800 -0.100 0.000 3.909 117 G HA2 -0.279 3.682 3.960 0.001 0.000 0.218 117 G HA3 -0.279 3.682 3.960 0.001 0.000 0.218 117 G C 0.292 174.993 174.900 -0.331 0.000 1.404 117 G CA 0.491 45.467 45.100 -0.205 0.000 0.905 117 G HN 1.691 nan 8.290 nan 0.000 0.589 118 S N -0.796 114.825 115.700 -0.133 0.000 2.570 118 S HA 0.722 5.193 4.470 0.001 0.000 0.270 118 S C -1.223 173.426 174.600 0.082 0.000 1.149 118 S CA 0.369 58.543 58.200 -0.043 0.000 0.837 118 S CB 2.521 65.689 63.200 -0.054 0.000 1.124 118 S HN 1.416 nan 8.310 nan 0.000 0.465 119 Q N 0.747 120.585 119.800 0.063 0.000 2.304 119 Q HA 0.530 4.870 4.340 0.001 0.000 0.270 119 Q C -2.084 173.681 176.000 -0.392 0.000 1.035 119 Q CA -0.211 55.480 55.803 -0.186 0.000 0.781 119 Q CB 1.690 30.264 28.738 -0.273 0.000 1.261 119 Q HN 0.685 nan 8.270 nan 0.000 0.444 120 D N 3.372 123.519 120.400 -0.422 0.000 2.256 120 D HA 0.353 4.994 4.640 0.001 0.000 0.250 120 D C -0.861 174.959 176.300 -0.800 0.000 1.093 120 D CA 0.398 54.086 54.000 -0.520 0.000 0.882 120 D CB 0.519 41.035 40.800 -0.474 0.000 1.185 120 D HN 0.422 nan 8.370 nan 0.000 0.437 121 F N 1.004 120.688 119.950 -0.443 0.000 2.551 121 F HA 0.451 4.979 4.527 0.001 0.000 0.316 121 F C -0.197 175.260 175.800 -0.572 0.000 1.089 121 F CA -1.122 56.638 58.000 -0.400 0.000 0.915 121 F CB 1.364 40.266 39.000 -0.163 0.000 1.186 121 F HN 0.113 nan 8.300 nan 0.000 0.456 122 F N 2.133 122.195 119.950 0.188 0.000 2.427 122 F HA 0.533 5.061 4.527 0.001 0.000 0.346 122 F C -0.250 175.602 175.800 0.087 0.000 1.120 122 F CA -1.144 56.920 58.000 0.108 0.000 1.033 122 F CB 1.367 40.410 39.000 0.072 0.000 1.126 122 F HN -0.020 nan 8.300 nan 0.000 0.462 123 V N 5.165 125.220 119.914 0.235 0.000 2.385 123 V HA 0.430 4.550 4.120 0.001 0.000 0.269 123 V C 0.065 176.262 176.094 0.172 0.000 1.043 123 V CA -0.640 61.766 62.300 0.178 0.000 0.906 123 V CB 0.629 32.582 31.823 0.217 0.000 0.995 123 V HN 0.672 nan 8.190 nan 0.000 0.467 124 R N 2.870 123.459 120.500 0.148 0.000 2.599 124 R HA 0.480 4.821 4.340 0.001 0.000 0.295 124 R C 0.065 176.428 176.300 0.105 0.000 0.963 124 R CA -0.454 55.713 56.100 0.111 0.000 0.883 124 R CB 2.336 32.695 30.300 0.099 0.000 1.171 124 R HN 0.801 nan 8.270 nan 0.000 0.450 125 S N 2.604 118.337 115.700 0.055 0.000 2.568 125 S HA 0.120 4.591 4.470 0.001 0.000 0.282 125 S C 1.043 175.676 174.600 0.056 0.000 1.338 125 S CA -0.373 57.858 58.200 0.052 0.000 1.045 125 S CB 0.585 63.729 63.200 -0.093 0.000 0.873 125 S HN 0.455 nan 8.310 nan 0.000 0.516 126 I N 1.925 122.544 120.570 0.081 0.000 3.904 126 I HA 0.529 4.700 4.170 0.001 0.000 0.235 126 I C 1.426 177.545 176.117 0.003 0.000 1.062 126 I CA 1.080 62.400 61.300 0.032 0.000 1.574 126 I CB -0.966 37.030 38.000 -0.008 0.000 1.503 126 I HN 0.965 nan 8.210 nan 0.000 0.463 127 G N -0.125 108.695 108.800 0.034 0.000 2.342 127 G HA2 0.333 4.294 3.960 0.001 0.000 0.297 127 G HA3 0.333 4.294 3.960 0.001 0.000 0.297 127 G C -1.618 173.330 174.900 0.080 0.000 1.313 127 G CA -0.114 44.994 45.100 0.014 0.000 0.830 127 G HN 0.160 nan 8.290 nan 0.000 0.506 128 S N -0.684 115.054 115.700 0.063 0.000 2.498 128 S HA 0.426 4.896 4.470 0.001 0.000 0.317 128 S C 1.102 175.733 174.600 0.051 0.000 1.090 128 S CA -0.347 57.916 58.200 0.105 0.000 1.089 128 S CB 1.530 64.808 63.200 0.131 0.000 0.997 128 S HN 0.678 nan 8.310 nan 0.000 0.470 129 K N 3.321 123.742 120.400 0.036 0.000 2.063 129 K HA -0.089 4.231 4.320 0.001 0.000 0.208 129 K C 1.777 178.398 176.600 0.036 0.000 1.048 129 K CA 1.690 57.988 56.287 0.019 0.000 0.928 129 K CB -0.521 31.983 32.500 0.007 0.000 0.713 129 K HN 0.808 nan 8.250 nan 0.000 0.442 130 G N -0.331 108.506 108.800 0.060 0.000 2.494 130 G HA2 0.170 4.131 3.960 0.001 0.000 0.216 130 G HA3 0.170 4.131 3.960 0.001 0.000 0.216 130 G C 0.710 175.655 174.900 0.075 0.000 1.140 130 G CA 0.625 45.766 45.100 0.069 0.000 0.801 130 G HN 0.624 nan 8.290 nan 0.000 0.536 131 G N 0.355 109.203 108.800 0.081 0.000 2.528 131 G HA2 -0.294 3.667 3.960 0.001 0.000 0.262 131 G HA3 -0.294 3.667 3.960 0.001 0.000 0.262 131 G C 0.126 175.076 174.900 0.083 0.000 1.200 131 G CA -0.059 45.079 45.100 0.062 0.000 0.951 131 G HN 0.561 nan 8.290 nan 0.000 0.566 132 K N 0.496 120.925 120.400 0.048 0.000 2.351 132 K HA -0.068 4.253 4.320 0.001 0.000 0.247 132 K C 0.972 177.557 176.600 -0.025 0.000 1.174 132 K CA 0.393 56.686 56.287 0.011 0.000 1.214 132 K CB -0.602 31.909 32.500 0.018 0.000 0.740 132 K HN 0.429 nan 8.250 nan 0.000 0.513 133 L N 2.254 123.438 121.223 -0.065 0.000 2.466 133 L HA 0.365 4.706 4.340 0.001 0.000 0.257 133 L C 0.557 177.273 176.870 -0.257 0.000 1.189 133 L CA -0.477 54.281 54.840 -0.137 0.000 0.813 133 L CB 1.093 43.117 42.059 -0.059 0.000 1.118 133 L HN 0.642 nan 8.230 nan 0.000 0.471 134 A N 1.017 123.642 122.820 -0.324 0.000 2.380 134 A HA 0.785 5.106 4.320 0.001 0.000 0.315 134 A C -0.268 177.367 177.584 0.085 0.000 1.101 134 A CA -0.558 51.391 52.037 -0.148 0.000 0.771 134 A CB 1.363 20.249 19.000 -0.191 0.000 1.287 134 A HN 0.757 nan 8.150 nan 0.000 0.436 135 A N 0.256 123.114 122.820 0.064 0.000 2.531 135 A HA 0.577 4.898 4.320 0.001 0.000 0.236 135 A C 0.983 178.666 177.584 0.165 0.000 1.062 135 A CA 1.096 53.197 52.037 0.106 0.000 0.760 135 A CB -0.359 18.672 19.000 0.052 0.000 0.995 135 A HN 2.765 nan 8.150 nan 0.000 0.501 136 G N 1.239 110.173 108.800 0.224 0.000 2.332 136 G HA2 0.271 4.232 3.960 0.001 0.000 0.265 136 G HA3 0.271 4.232 3.960 0.001 0.000 0.265 136 G C -1.174 173.887 174.900 0.267 0.000 1.329 136 G CA -0.705 44.500 45.100 0.174 0.000 0.949 136 G HN 0.777 nan 8.290 nan 0.000 0.476 137 K N -0.054 120.439 120.400 0.155 0.000 2.156 137 K HA 0.617 4.938 4.320 0.001 0.000 0.271 137 K C -1.580 175.092 176.600 0.120 0.000 0.995 137 K CA -0.355 56.051 56.287 0.200 0.000 0.890 137 K CB 1.738 34.304 32.500 0.110 0.000 1.073 137 K HN 0.402 nan 8.250 nan 0.000 0.454 138 Y N 0.322 120.734 120.300 0.185 0.000 2.462 138 Y HA 0.307 4.858 4.550 0.001 0.000 0.346 138 Y C 0.441 176.494 175.900 0.254 0.000 0.976 138 Y CA -0.690 57.547 58.100 0.229 0.000 1.044 138 Y CB 2.365 41.034 38.460 0.348 0.000 1.230 138 Y HN 0.671 nan 8.280 nan 0.000 0.455 139 T N -1.252 113.476 114.554 0.290 0.000 2.883 139 T HA 0.735 5.086 4.350 0.001 0.000 0.296 139 T C -1.631 173.017 174.700 -0.088 0.000 1.117 139 T CA -0.712 61.494 62.100 0.176 0.000 1.006 139 T CB 2.718 71.620 68.868 0.056 0.000 1.191 139 T HN 0.446 nan 8.240 nan 0.000 0.508 140 D N -0.610 119.634 120.400 -0.259 0.000 2.736 140 D HA 0.624 5.264 4.640 0.001 0.000 0.223 140 D C -1.449 174.689 176.300 -0.269 0.000 1.231 140 D CA -0.345 53.364 54.000 -0.484 0.000 0.818 140 D CB 2.249 42.383 40.800 -1.111 0.000 1.587 140 D HN 0.984 nan 8.370 nan 0.000 0.463 141 A N 1.898 124.593 122.820 -0.209 0.000 2.291 141 A HA 0.665 4.985 4.320 0.001 0.000 0.311 141 A C -1.132 176.382 177.584 -0.116 0.000 1.224 141 A CA -0.523 51.437 52.037 -0.128 0.000 0.821 141 A CB 0.996 19.944 19.000 -0.087 0.000 1.172 141 A HN 0.310 nan 8.150 nan 0.000 0.494 142 V N 2.658 122.521 119.914 -0.084 0.000 2.487 142 V HA 0.465 4.586 4.120 0.001 0.000 0.298 142 V C 0.131 176.211 176.094 -0.023 0.000 1.028 142 V CA -0.369 61.906 62.300 -0.041 0.000 0.860 142 V CB 1.935 33.760 31.823 0.004 0.000 0.991 142 V HN 0.906 nan 8.190 nan 0.000 0.427 143 T N 4.396 118.930 114.554 -0.034 0.000 2.837 143 T HA 0.531 4.882 4.350 0.001 0.000 0.285 143 T C -0.250 174.370 174.700 -0.134 0.000 0.984 143 T CA -0.304 61.755 62.100 -0.068 0.000 1.049 143 T CB 1.486 70.314 68.868 -0.065 0.000 0.947 143 T HN 0.370 nan 8.240 nan 0.000 0.472 144 V N 4.118 123.903 119.914 -0.214 0.000 2.313 144 V HA 0.350 4.471 4.120 0.001 0.000 0.278 144 V C 0.326 176.240 176.094 -0.300 0.000 1.017 144 V CA -0.748 61.285 62.300 -0.446 0.000 0.823 144 V CB 1.273 32.763 31.823 -0.554 0.000 1.010 144 V HN 0.942 nan 8.190 nan 0.000 0.443 145 T N 4.797 119.187 114.554 -0.272 0.000 2.795 145 T HA 0.583 4.934 4.350 0.001 0.000 0.282 145 T C -0.201 174.402 174.700 -0.162 0.000 0.980 145 T CA -0.286 61.716 62.100 -0.164 0.000 1.012 145 T CB 1.549 70.347 68.868 -0.118 0.000 0.936 145 T HN 0.349 nan 8.240 nan 0.000 0.457 146 V N 3.199 123.049 119.914 -0.107 0.000 2.448 146 V HA 0.409 4.529 4.120 0.001 0.000 0.295 146 V C 0.003 176.069 176.094 -0.047 0.000 1.025 146 V CA -0.847 61.407 62.300 -0.077 0.000 0.859 146 V CB 2.006 33.804 31.823 -0.041 0.000 0.988 146 V HN 0.928 nan 8.190 nan 0.000 0.431 147 S N 4.660 120.333 115.700 -0.045 0.000 2.466 147 S HA 0.338 4.809 4.470 0.001 0.000 0.313 147 S C 0.098 174.688 174.600 -0.017 0.000 1.078 147 S CA -0.657 57.525 58.200 -0.030 0.000 1.115 147 S CB -0.141 63.039 63.200 -0.033 0.000 1.006 147 S HN 0.728 nan 8.310 nan 0.000 0.487 148 N N 3.420 122.118 118.700 -0.002 0.000 2.492 148 N HA 0.049 4.790 4.740 0.001 0.000 0.262 148 N C 0.576 176.091 175.510 0.009 0.000 1.202 148 N CA 0.117 53.175 53.050 0.014 0.000 0.926 148 N CB 0.575 39.077 38.487 0.025 0.000 1.078 148 N HN 0.628 nan 8.380 nan 0.000 0.454 149 Q N 0.000 119.808 119.800 0.013 0.000 2.315 149 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 149 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 149 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481