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 1clu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG APGVGKSALT IQLIQNHFVD EXXXXXXDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.250 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 T N 1.754 116.240 114.554 -0.113 0.000 2.867 2 T HA 0.204 4.557 4.350 0.005 0.000 0.297 2 T C -0.453 174.066 174.700 -0.301 0.000 0.989 2 T CA 0.263 62.220 62.100 -0.238 0.000 1.159 2 T CB -0.128 68.571 68.868 -0.282 0.000 0.928 2 T HN 0.494 nan 8.240 nan 0.000 0.538 3 E N 1.710 121.706 120.200 -0.340 0.000 2.191 3 E HA 0.383 4.736 4.350 0.005 0.000 0.274 3 E C -1.200 175.129 176.600 -0.452 0.000 0.948 3 E CA -0.731 55.505 56.400 -0.274 0.000 0.802 3 E CB 1.302 30.925 29.700 -0.128 0.000 1.137 3 E HN 0.553 nan 8.360 nan 0.000 0.397 4 Y N 1.224 121.520 120.300 -0.007 0.000 2.326 4 Y HA 0.250 4.802 4.550 0.004 0.000 0.331 4 Y C -0.060 175.830 175.900 -0.018 0.000 0.962 4 Y CA -0.853 57.240 58.100 -0.010 0.000 1.167 4 Y CB 1.351 39.812 38.460 0.001 0.000 1.148 4 Y HN 0.127 nan 8.280 nan 0.000 0.463 5 K N 5.841 126.287 120.400 0.076 0.000 2.250 5 K HA 0.421 4.744 4.320 0.005 0.000 0.280 5 K C -1.002 175.566 176.600 -0.054 0.000 1.098 5 K CA -0.162 56.130 56.287 0.008 0.000 0.916 5 K CB 0.526 33.013 32.500 -0.023 0.000 1.209 5 K HN 0.602 nan 8.250 nan 0.000 0.461 6 L N 2.610 123.815 121.223 -0.029 0.000 2.325 6 L HA 0.550 4.893 4.340 0.005 0.000 0.278 6 L C -0.238 176.553 176.870 -0.133 0.000 1.023 6 L CA -1.300 53.487 54.840 -0.089 0.000 0.811 6 L CB 1.676 43.773 42.059 0.063 0.000 1.249 6 L HN 0.131 nan 8.230 nan 0.000 0.431 7 V N 3.044 122.797 119.914 -0.268 0.000 2.531 7 V HA 0.352 4.475 4.120 0.005 0.000 0.301 7 V C -0.160 175.892 176.094 -0.070 0.000 1.034 7 V CA -0.658 61.531 62.300 -0.185 0.000 0.865 7 V CB 2.282 33.973 31.823 -0.219 0.000 0.995 7 V HN 0.438 nan 8.190 nan 0.000 0.424 8 V N 6.112 126.001 119.914 -0.042 0.000 2.350 8 V HA 0.569 4.692 4.120 0.005 0.000 0.276 8 V C 0.084 176.148 176.094 -0.050 0.000 1.028 8 V CA -0.370 61.909 62.300 -0.036 0.000 0.860 8 V CB 1.375 33.193 31.823 -0.007 0.000 0.990 8 V HN 0.745 nan 8.190 nan 0.000 0.453 9 V N 2.118 121.997 119.914 -0.059 0.000 3.113 9 V HA 1.166 5.289 4.120 0.005 0.000 0.316 9 V C 0.146 176.044 176.094 -0.326 0.000 1.125 9 V CA -0.156 62.033 62.300 -0.184 0.000 1.026 9 V CB 1.616 33.326 31.823 -0.188 0.000 1.080 9 V HN 1.345 nan 8.190 nan 0.000 0.444 10 G N -0.213 108.229 108.800 -0.596 0.000 2.353 10 G HA2 0.627 4.590 3.960 0.005 0.000 0.308 10 G HA3 0.627 4.590 3.960 0.005 0.000 0.308 10 G C -0.501 174.366 174.900 -0.056 0.000 1.418 10 G CA -0.129 44.739 45.100 -0.386 0.000 0.966 10 G HN 1.877 nan 8.290 nan 0.000 0.638 11 A N 0.315 123.257 122.820 0.203 0.000 2.386 11 A HA 0.730 5.053 4.320 0.005 0.000 0.246 11 A C -2.045 175.634 177.584 0.158 0.000 1.089 11 A CA -0.651 51.544 52.037 0.263 0.000 0.790 11 A CB -0.378 18.778 19.000 0.261 0.000 1.042 11 A HN 0.507 nan 8.150 nan 0.000 0.497 12 P HA 0.255 nan 4.420 nan 0.000 0.264 12 P C 0.848 178.201 177.300 0.088 0.000 1.193 12 P CA 1.898 65.058 63.100 0.101 0.000 0.763 12 P CB 0.514 32.269 31.700 0.092 0.000 0.810 13 G N 2.204 111.045 108.800 0.069 0.000 2.148 13 G HA2 -0.301 3.662 3.960 0.005 0.000 0.254 13 G HA3 -0.301 3.662 3.960 0.005 0.000 0.254 13 G C 0.749 175.688 174.900 0.065 0.000 0.981 13 G CA 0.286 45.422 45.100 0.061 0.000 0.670 13 G HN 0.531 nan 8.290 nan 0.000 0.528 14 V N -2.518 117.438 119.914 0.070 0.000 2.970 14 V HA 0.496 4.619 4.120 0.005 0.000 0.260 14 V C 1.928 178.042 176.094 0.033 0.000 1.100 14 V CA 1.656 63.994 62.300 0.064 0.000 1.122 14 V CB -0.269 31.605 31.823 0.084 0.000 0.721 14 V HN 2.272 nan 8.190 nan 0.000 0.483 15 G N 0.089 108.910 108.800 0.035 0.000 2.155 15 G HA2 -0.189 3.774 3.960 0.005 0.000 0.135 15 G HA3 -0.189 3.774 3.960 0.005 0.000 0.135 15 G C 0.485 175.397 174.900 0.020 0.000 1.023 15 G CA 0.234 45.356 45.100 0.036 0.000 0.688 15 G HN 0.461 nan 8.290 nan 0.000 0.499 16 K N 0.363 120.772 120.400 0.014 0.000 2.032 16 K HA -0.072 4.251 4.320 0.005 0.000 0.209 16 K C 2.578 179.194 176.600 0.026 0.000 1.048 16 K CA 1.833 58.126 56.287 0.010 0.000 0.927 16 K CB -0.203 32.298 32.500 0.003 0.000 0.712 16 K HN 0.319 nan 8.250 nan 0.000 0.441 17 S N 0.601 116.311 115.700 0.018 0.000 2.371 17 S HA -0.061 4.412 4.470 0.005 0.000 0.224 17 S C 2.129 176.705 174.600 -0.040 0.000 1.029 17 S CA 0.974 59.175 58.200 0.002 0.000 0.978 17 S CB -0.145 63.060 63.200 0.007 0.000 0.833 17 S HN 0.425 nan 8.310 nan 0.000 0.466 18 A N 1.548 124.357 122.820 -0.018 0.000 1.940 18 A HA -0.041 4.282 4.320 0.005 0.000 0.219 18 A C 2.084 179.682 177.584 0.022 0.000 1.176 18 A CA 1.174 53.212 52.037 0.001 0.000 0.631 18 A CB -0.738 18.335 19.000 0.122 0.000 0.814 18 A HN 0.452 nan 8.150 nan 0.000 0.446 19 L N -0.925 120.326 121.223 0.045 0.000 2.056 19 L HA -0.149 4.194 4.340 0.005 0.000 0.207 19 L C 2.786 179.716 176.870 0.099 0.000 1.078 19 L CA 1.771 56.670 54.840 0.098 0.000 0.749 19 L CB -0.799 41.334 42.059 0.123 0.000 0.901 19 L HN 0.360 nan 8.230 nan 0.000 0.433 20 T N -0.044 114.531 114.554 0.035 0.000 2.777 20 T HA -0.078 4.275 4.350 0.005 0.000 0.266 20 T C 1.921 176.400 174.700 -0.368 0.000 1.040 20 T CA 0.907 62.920 62.100 -0.146 0.000 1.141 20 T CB 0.006 68.774 68.868 -0.166 0.000 0.868 20 T HN 0.055 nan 8.240 nan 0.000 0.444 21 I N 1.473 121.848 120.570 -0.325 0.000 2.315 21 I HA -0.069 4.104 4.170 0.005 0.000 0.248 21 I C 2.598 178.550 176.117 -0.276 0.000 1.117 21 I CA 1.051 62.139 61.300 -0.354 0.000 1.404 21 I CB -1.285 36.507 38.000 -0.346 0.000 1.071 21 I HN 0.218 nan 8.210 nan 0.000 0.419 22 Q N 0.281 119.965 119.800 -0.194 0.000 2.061 22 Q HA -0.209 4.134 4.340 0.005 0.000 0.204 22 Q C 2.385 178.295 176.000 -0.150 0.000 0.984 22 Q CA 1.469 57.197 55.803 -0.124 0.000 0.846 22 Q CB -0.604 28.102 28.738 -0.054 0.000 0.902 22 Q HN 0.407 nan 8.270 nan 0.000 0.421 23 L N 0.308 121.392 121.223 -0.230 0.000 2.017 23 L HA -0.171 4.172 4.340 0.005 0.000 0.208 23 L C 2.046 178.766 176.870 -0.251 0.000 1.073 23 L CA 1.434 56.084 54.840 -0.317 0.000 0.745 23 L CB -0.365 41.293 42.059 -0.669 0.000 0.894 23 L HN 0.137 nan 8.230 nan 0.000 0.432 24 I N -1.071 119.335 120.570 -0.274 0.000 2.400 24 I HA -0.117 4.056 4.170 0.005 0.000 0.248 24 I C 1.931 177.995 176.117 -0.089 0.000 1.109 24 I CA 1.223 62.406 61.300 -0.195 0.000 1.425 24 I CB -1.008 36.826 38.000 -0.276 0.000 1.094 24 I HN 0.460 nan 8.210 nan 0.000 0.425 25 Q N -0.159 119.604 119.800 -0.062 0.000 2.189 25 Q HA 0.180 4.523 4.340 0.005 0.000 0.223 25 Q C -0.514 175.566 176.000 0.133 0.000 0.828 25 Q CA -0.122 55.723 55.803 0.070 0.000 0.967 25 Q CB 0.470 29.322 28.738 0.190 0.000 1.139 25 Q HN 0.463 nan 8.270 nan 0.000 0.497 26 N N 1.332 120.057 118.700 0.043 0.000 2.738 26 N HA -0.230 4.513 4.740 0.005 0.000 0.249 26 N C -0.871 174.732 175.510 0.155 0.000 1.047 26 N CA 0.930 54.012 53.050 0.052 0.000 0.707 26 N CB -1.532 36.976 38.487 0.034 0.000 0.937 26 N HN 0.598 nan 8.380 nan 0.000 0.545 27 H N -3.100 115.971 119.070 0.001 0.000 3.064 27 H HA 0.558 5.118 4.556 0.005 0.000 0.352 27 H C -1.537 173.849 175.328 0.097 0.000 1.260 27 H CA -1.264 54.809 56.048 0.041 0.000 1.160 27 H CB 0.671 30.443 29.762 0.018 0.000 1.879 27 H HN 0.005 nan 8.280 nan 0.000 0.544 28 F N 3.686 123.586 119.950 -0.083 0.000 2.411 28 F HA 0.436 4.966 4.527 0.005 0.000 0.350 28 F C -0.500 175.242 175.800 -0.096 0.000 1.114 28 F CA -0.992 56.931 58.000 -0.128 0.000 1.135 28 F CB 1.127 40.097 39.000 -0.050 0.000 1.120 28 F HN 0.594 nan 8.300 nan 0.000 0.495 29 V N 3.561 123.024 119.914 -0.752 0.000 2.348 29 V HA 0.274 4.397 4.120 0.005 0.000 0.270 29 V C 0.398 175.873 176.094 -1.032 0.000 1.037 29 V CA -0.531 61.377 62.300 -0.653 0.000 0.872 29 V CB 0.929 32.532 31.823 -0.366 0.000 1.002 29 V HN 0.848 nan 8.190 nan 0.000 0.464 30 D N 2.981 122.931 120.400 -0.750 0.000 2.363 30 D HA -0.021 4.622 4.640 0.005 0.000 0.220 30 D C 0.933 177.085 176.300 -0.247 0.000 0.994 30 D CA 0.787 54.481 54.000 -0.510 0.000 0.890 30 D CB 0.528 41.219 40.800 -0.182 0.000 0.906 30 D HN 0.904 nan 8.370 nan 0.000 0.530 39 S N 0.592 116.090 115.700 -0.336 0.000 2.513 39 S HA 0.834 5.307 4.470 0.005 0.000 0.299 39 S C -1.132 173.208 174.600 -0.434 0.000 1.087 39 S CA -0.674 57.384 58.200 -0.237 0.000 1.012 39 S CB 1.629 64.758 63.200 -0.118 0.000 1.044 39 S HN 0.339 nan 8.310 nan 0.000 0.485 40 Y N 0.199 120.486 120.300 -0.021 0.000 2.425 40 Y HA 0.615 5.168 4.550 0.005 0.000 0.344 40 Y C 0.316 176.203 175.900 -0.021 0.000 0.969 40 Y CA -0.909 57.177 58.100 -0.023 0.000 1.052 40 Y CB 2.113 40.552 38.460 -0.035 0.000 1.215 40 Y HN 0.589 nan 8.280 nan 0.000 0.451 41 R N 2.601 123.170 120.500 0.115 0.000 2.439 41 R HA 0.530 4.873 4.340 0.005 0.000 0.310 41 R C -1.174 175.160 176.300 0.057 0.000 0.955 41 R CA -0.929 55.210 56.100 0.065 0.000 0.853 41 R CB 1.942 32.259 30.300 0.028 0.000 1.171 41 R HN 0.523 nan 8.270 nan 0.000 0.449 42 K N 2.498 122.924 120.400 0.042 0.000 2.513 42 K HA 0.204 4.528 4.320 0.005 0.000 0.251 42 K C -1.115 175.498 176.600 0.022 0.000 0.939 42 K CA -0.654 55.648 56.287 0.026 0.000 0.793 42 K CB 2.061 34.566 32.500 0.007 0.000 1.241 42 K HN 0.526 nan 8.250 nan 0.000 0.431 43 Q N 2.312 122.122 119.800 0.016 0.000 2.296 43 Q HA 0.279 4.622 4.340 0.005 0.000 0.262 43 Q C -0.074 175.933 176.000 0.011 0.000 0.981 43 Q CA -0.510 55.301 55.803 0.014 0.000 0.905 43 Q CB 1.236 29.979 28.738 0.008 0.000 1.186 43 Q HN 0.416 nan 8.270 nan 0.000 0.399 44 V N -0.886 119.033 119.914 0.009 0.000 3.158 44 V HA 0.751 4.874 4.120 0.005 0.000 0.311 44 V C -0.694 175.386 176.094 -0.023 0.000 1.181 44 V CA -1.036 61.261 62.300 -0.005 0.000 1.054 44 V CB 2.105 33.922 31.823 -0.010 0.000 1.085 44 V HN 0.414 nan 8.190 nan 0.000 0.446 45 V N 2.093 121.979 119.914 -0.047 0.000 2.407 45 V HA 0.576 4.699 4.120 0.005 0.000 0.291 45 V C -0.456 175.545 176.094 -0.155 0.000 1.018 45 V CA -0.185 62.075 62.300 -0.067 0.000 0.842 45 V CB 1.147 32.948 31.823 -0.037 0.000 0.996 45 V HN 0.744 nan 8.190 nan 0.000 0.426 46 I N 3.845 124.292 120.570 -0.204 0.000 2.410 46 I HA 0.440 4.613 4.170 0.005 0.000 0.286 46 I C -0.149 175.852 176.117 -0.193 0.000 1.009 46 I CA -0.492 60.594 61.300 -0.357 0.000 1.111 46 I CB 1.645 39.317 38.000 -0.546 0.000 1.262 46 I HN 0.625 nan 8.210 nan 0.000 0.443 47 D N 5.537 125.850 120.400 -0.146 0.000 2.701 47 D HA -0.218 4.425 4.640 0.005 0.000 0.235 47 D C 1.155 177.428 176.300 -0.044 0.000 1.155 47 D CA 1.493 55.452 54.000 -0.069 0.000 0.649 47 D CB -0.926 39.840 40.800 -0.057 0.000 1.050 47 D HN 1.162 nan 8.370 nan 0.000 0.425 48 G N 0.024 108.798 108.800 -0.044 0.000 2.225 48 G HA2 -0.367 3.596 3.960 0.005 0.000 0.254 48 G HA3 -0.367 3.596 3.960 0.005 0.000 0.254 48 G C 0.112 175.002 174.900 -0.018 0.000 0.988 48 G CA 0.496 45.582 45.100 -0.024 0.000 0.625 48 G HN 0.605 nan 8.290 nan 0.000 0.527 49 E N 1.363 121.551 120.200 -0.021 0.000 2.194 49 E HA 0.468 4.821 4.350 0.005 0.000 0.284 49 E C 0.111 176.712 176.600 0.001 0.000 1.035 49 E CA 0.064 56.466 56.400 0.002 0.000 0.836 49 E CB 0.543 30.262 29.700 0.031 0.000 1.070 49 E HN 0.105 nan 8.360 nan 0.000 0.401 50 T N 4.350 118.908 114.554 0.006 0.000 2.779 50 T HA 0.339 4.692 4.350 0.005 0.000 0.296 50 T C -0.284 174.430 174.700 0.023 0.000 0.938 50 T CA -0.385 61.719 62.100 0.006 0.000 1.119 50 T CB -0.628 68.241 68.868 0.000 0.000 0.891 50 T HN 0.588 nan 8.240 nan 0.000 0.526 51 C N 4.444 123.766 119.300 0.037 0.000 3.318 51 C HA 0.800 5.263 4.460 0.005 0.000 0.322 51 C C -1.054 173.972 174.990 0.061 0.000 1.398 51 C CA -1.421 57.636 59.018 0.066 0.000 1.339 51 C CB 0.400 28.272 27.740 0.220 0.000 1.668 51 C HN 0.931 nan 8.230 nan 0.000 0.462 52 L N 1.581 122.834 121.223 0.051 0.000 2.305 52 L HA 0.696 5.039 4.340 0.005 0.000 0.284 52 L C -1.030 175.900 176.870 0.100 0.000 1.013 52 L CA -0.472 54.398 54.840 0.050 0.000 0.819 52 L CB 1.118 43.183 42.059 0.011 0.000 1.227 52 L HN 0.725 nan 8.230 nan 0.000 0.417 53 L N 4.948 126.232 121.223 0.102 0.000 2.315 53 L HA 0.311 4.654 4.340 0.005 0.000 0.283 53 L C -0.178 176.740 176.870 0.080 0.000 1.089 53 L CA 0.346 55.254 54.840 0.113 0.000 0.833 53 L CB 0.481 42.581 42.059 0.069 0.000 1.170 53 L HN 0.525 nan 8.230 nan 0.000 0.442 54 D N 5.212 125.661 120.400 0.082 0.000 2.454 54 D HA 0.324 4.967 4.640 0.005 0.000 0.225 54 D C -0.552 175.788 176.300 0.066 0.000 1.081 54 D CA -0.248 53.787 54.000 0.058 0.000 0.864 54 D CB 0.438 41.255 40.800 0.030 0.000 1.040 54 D HN 0.298 nan 8.370 nan 0.000 0.517 55 I N 3.419 124.046 120.570 0.096 0.000 2.377 55 I HA 0.248 4.421 4.170 0.005 0.000 0.293 55 I C -0.286 175.896 176.117 0.108 0.000 0.987 55 I CA -1.134 60.237 61.300 0.118 0.000 1.185 55 I CB 2.005 40.104 38.000 0.164 0.000 1.341 55 I HN 0.178 nan 8.210 nan 0.000 0.455 56 L N 6.288 127.532 121.223 0.035 0.000 2.265 56 L HA 0.380 4.723 4.340 0.005 0.000 0.289 56 L C -0.531 176.324 176.870 -0.024 0.000 1.033 56 L CA -0.036 54.787 54.840 -0.028 0.000 0.814 56 L CB 0.941 42.925 42.059 -0.125 0.000 1.203 56 L HN 0.463 nan 8.230 nan 0.000 0.423 57 D N 3.324 123.749 120.400 0.042 0.000 2.428 57 D HA 0.233 4.876 4.640 0.005 0.000 0.221 57 D C -0.088 176.190 176.300 -0.037 0.000 1.123 57 D CA -0.180 53.850 54.000 0.051 0.000 0.869 57 D CB 0.689 41.607 40.800 0.196 0.000 1.032 57 D HN 0.636 nan 8.370 nan 0.000 0.506 58 T N 0.715 115.198 114.554 -0.118 0.000 2.868 58 T HA 0.611 4.964 4.350 0.005 0.000 0.292 58 T C 0.658 175.338 174.700 -0.033 0.000 1.028 58 T CA -0.884 61.114 62.100 -0.170 0.000 1.059 58 T CB 1.344 70.030 68.868 -0.304 0.000 0.991 58 T HN 0.398 nan 8.240 nan 0.000 0.531 59 A N 1.174 124.002 122.820 0.014 0.000 2.425 59 A HA 0.560 4.883 4.320 0.005 0.000 0.242 59 A C 1.602 179.240 177.584 0.089 0.000 1.077 59 A CA -0.179 51.892 52.037 0.057 0.000 0.781 59 A CB -0.367 18.677 19.000 0.073 0.000 1.020 59 A HN 1.174 nan 8.150 nan 0.000 0.494 60 G N -0.091 108.760 108.800 0.085 0.000 2.551 60 G HA2 0.207 4.170 3.960 0.005 0.000 0.216 60 G HA3 0.207 4.170 3.960 0.005 0.000 0.216 60 G C 0.546 175.528 174.900 0.137 0.000 1.137 60 G CA 0.345 45.510 45.100 0.108 0.000 0.798 60 G HN 0.761 nan 8.290 nan 0.000 0.536 61 Q N -1.085 118.783 119.800 0.113 0.000 2.387 61 Q HA 0.624 4.967 4.340 0.005 0.000 0.273 61 Q C -0.297 175.767 176.000 0.106 0.000 1.089 61 Q CA -0.592 55.275 55.803 0.105 0.000 0.824 61 Q CB 2.473 31.257 28.738 0.076 0.000 1.367 61 Q HN 0.101 nan 8.270 nan 0.000 0.443 62 E N 0.769 121.027 120.200 0.097 0.000 2.879 62 E HA 0.063 4.416 4.350 0.005 0.000 0.206 62 E C 0.282 176.918 176.600 0.060 0.000 0.969 62 E CA 1.325 57.781 56.400 0.094 0.000 1.496 62 E CB 0.599 30.371 29.700 0.121 0.000 1.454 62 E HN 0.790 nan 8.360 nan 0.000 0.750 63 E N -2.597 117.629 120.200 0.045 0.000 3.370 63 E HA -0.326 4.027 4.350 0.005 0.000 0.291 63 E C 0.730 177.340 176.600 0.018 0.000 0.916 63 E CA 2.468 58.884 56.400 0.026 0.000 0.981 63 E CB -3.014 nan 29.700 nan 0.000 1.498 63 E HN 0.623 nan 8.360 nan 0.000 0.452 64 Y N -1.732 118.581 120.300 0.022 0.000 2.740 64 Y HA 0.577 5.130 4.550 0.005 0.000 0.199 64 Y C 2.989 178.880 175.900 -0.015 0.000 0.981 64 Y CA 2.045 60.150 58.100 0.007 0.000 1.479 64 Y CB -0.631 nan 38.460 nan 0.000 1.152 64 Y HN 1.992 nan 8.280 nan 0.000 0.472 65 S N -1.126 114.557 115.700 -0.027 0.000 2.450 65 S HA -0.242 4.231 4.470 0.005 0.000 0.248 65 S C 1.257 175.811 174.600 -0.077 0.000 1.240 65 S CA 2.096 60.261 58.200 -0.059 0.000 1.532 65 S CB -2.039 61.127 63.200 -0.057 0.000 1.941 65 S HN 2.448 nan 8.310 nan 0.000 0.623 66 A N 0.683 123.469 122.820 -0.057 0.000 2.140 66 A HA 0.566 4.889 4.320 0.005 0.000 0.209 66 A C 1.997 179.545 177.584 -0.061 0.000 1.181 66 A CA 0.906 52.908 52.037 -0.058 0.000 0.824 66 A CB -0.289 18.690 19.000 -0.035 0.000 0.879 66 A HN 0.537 nan 8.150 nan 0.000 0.480 67 M N -0.065 119.508 119.600 -0.044 0.000 2.394 67 M HA 0.098 4.581 4.480 0.005 0.000 0.264 67 M C 1.826 178.061 176.300 -0.109 0.000 1.073 67 M CA 0.941 56.229 55.300 -0.020 0.000 1.111 67 M CB -1.156 31.465 32.600 0.035 0.000 1.401 67 M HN 0.365 nan 8.290 nan 0.000 0.448 68 R N 0.010 120.368 120.500 -0.237 0.000 2.127 68 R HA -0.050 4.293 4.340 0.005 0.000 0.217 68 R C 1.446 177.334 176.300 -0.687 0.000 1.074 68 R CA 0.693 56.375 56.100 -0.698 0.000 0.991 68 R CB -0.106 29.967 30.300 -0.378 0.000 0.895 68 R HN 0.281 nan 8.270 nan 0.000 0.450 69 D N 0.844 121.058 120.400 -0.310 0.000 2.182 69 D HA -0.177 4.467 4.640 0.005 0.000 0.201 69 D C 1.798 178.012 176.300 -0.144 0.000 0.986 69 D CA 1.063 54.947 54.000 -0.193 0.000 0.847 69 D CB -0.005 40.729 40.800 -0.109 0.000 0.942 69 D HN 0.214 nan 8.370 nan 0.000 0.467 70 Q N -0.643 119.078 119.800 -0.131 0.000 2.046 70 Q HA -0.177 4.166 4.340 0.005 0.000 0.200 70 Q C 2.103 178.143 176.000 0.066 0.000 0.975 70 Q CA 1.204 56.996 55.803 -0.017 0.000 0.836 70 Q CB -0.032 28.721 28.738 0.024 0.000 0.896 70 Q HN 0.547 nan 8.270 nan 0.000 0.428 71 Y N -2.459 117.886 120.300 0.076 0.000 2.475 71 Y HA 0.160 4.712 4.550 0.004 0.000 0.289 71 Y C 1.698 177.695 175.900 0.161 0.000 1.121 71 Y CA 0.336 58.492 58.100 0.092 0.000 1.257 71 Y CB -0.500 38.010 38.460 0.084 0.000 1.026 71 Y HN -0.037 nan 8.280 nan 0.000 0.555 72 M N 0.300 120.026 119.600 0.210 0.000 2.319 72 M HA -0.023 4.460 4.480 0.005 0.000 0.265 72 M C 2.337 178.813 176.300 0.295 0.000 1.068 72 M CA 1.297 56.817 55.300 0.366 0.000 1.118 72 M CB -0.183 32.442 32.600 0.042 0.000 1.395 72 M HN 0.258 nan 8.290 nan 0.000 0.435 73 R N 0.455 121.041 120.500 0.144 0.000 2.075 73 R HA -0.121 4.222 4.340 0.005 0.000 0.232 73 R C 2.058 178.434 176.300 0.125 0.000 1.126 73 R CA 2.067 58.230 56.100 0.104 0.000 0.963 73 R CB -0.113 30.218 30.300 0.053 0.000 0.858 73 R HN 0.434 nan 8.270 nan 0.000 0.435 74 T N -3.005 111.629 114.554 0.133 0.000 3.057 74 T HA 0.212 4.565 4.350 0.005 0.000 0.254 74 T C 0.972 175.709 174.700 0.062 0.000 1.094 74 T CA 0.133 62.286 62.100 0.089 0.000 1.088 74 T CB 0.299 69.212 68.868 0.075 0.000 0.934 74 T HN 0.237 nan 8.240 nan 0.000 0.497 75 G N 0.819 109.665 108.800 0.077 0.000 2.441 75 G HA2 0.308 4.271 3.960 0.005 0.000 0.243 75 G HA3 0.308 4.271 3.960 0.005 0.000 0.243 75 G C 0.260 175.072 174.900 -0.147 0.000 1.281 75 G CA -0.447 44.561 45.100 -0.152 0.000 0.854 75 G HN 0.433 nan 8.290 nan 0.000 0.560 76 E N 0.906 120.993 120.200 -0.189 0.000 2.216 76 E HA 0.174 4.527 4.350 0.005 0.000 0.192 76 E C 1.256 177.788 176.600 -0.114 0.000 0.973 76 E CA 0.485 56.836 56.400 -0.081 0.000 0.851 76 E CB 0.605 30.301 29.700 -0.007 0.000 0.804 76 E HN 0.556 nan 8.360 nan 0.000 0.477 77 G N 0.179 108.798 108.800 -0.302 0.000 2.696 77 G HA2 0.536 4.499 3.960 0.005 0.000 0.295 77 G HA3 0.536 4.499 3.960 0.005 0.000 0.295 77 G C -1.565 173.041 174.900 -0.491 0.000 1.398 77 G CA -0.674 44.309 45.100 -0.194 0.000 0.920 77 G HN -0.061 nan 8.290 nan 0.000 0.492 78 F N 0.300 120.248 119.950 -0.003 0.000 2.529 78 F HA 0.487 5.016 4.527 0.004 0.000 0.320 78 F C 0.170 175.942 175.800 -0.046 0.000 1.118 78 F CA -0.869 57.125 58.000 -0.011 0.000 0.915 78 F CB 2.386 41.389 39.000 0.004 0.000 1.161 78 F HN 0.086 nan 8.300 nan 0.000 0.445 79 L N 3.492 124.730 121.223 0.026 0.000 2.261 79 L HA 0.314 4.657 4.340 0.005 0.000 0.289 79 L C -0.854 176.021 176.870 0.009 0.000 1.059 79 L CA -0.354 54.449 54.840 -0.061 0.000 0.816 79 L CB 0.681 42.583 42.059 -0.262 0.000 1.191 79 L HN 0.695 nan 8.230 nan 0.000 0.431 80 C N 4.601 123.938 119.300 0.062 0.000 2.225 80 C HA 0.395 4.858 4.460 0.005 0.000 0.328 80 C C 0.514 175.579 174.990 0.125 0.000 1.187 80 C CA -0.757 58.308 59.018 0.080 0.000 1.665 80 C CB 0.345 28.170 27.740 0.141 0.000 2.253 80 C HN 0.423 nan 8.230 nan 0.000 0.497 81 V N 5.528 125.477 119.914 0.059 0.000 2.398 81 V HA 0.614 4.737 4.120 0.005 0.000 0.286 81 V C -0.092 176.116 176.094 0.189 0.000 1.026 81 V CA -0.310 62.022 62.300 0.054 0.000 0.868 81 V CB 0.838 32.639 31.823 -0.038 0.000 0.982 81 V HN 0.751 nan 8.190 nan 0.000 0.443 82 F N 2.561 122.588 119.950 0.128 0.000 2.631 82 F HA 0.994 5.524 4.527 0.004 0.000 0.328 82 F C -0.065 175.808 175.800 0.122 0.000 1.067 82 F CA -1.564 56.531 58.000 0.158 0.000 0.969 82 F CB 1.566 40.725 39.000 0.265 0.000 1.332 82 F HN 0.536 nan 8.300 nan 0.000 0.490 83 A N 1.569 124.486 122.820 0.162 0.000 2.304 83 A HA 0.592 4.915 4.320 0.005 0.000 0.323 83 A C 0.437 178.117 177.584 0.160 0.000 1.195 83 A CA -0.612 51.443 52.037 0.029 0.000 0.826 83 A CB 0.290 19.334 19.000 0.074 0.000 1.184 83 A HN 1.040 nan 8.150 nan 0.000 0.496 84 I N 0.652 121.240 120.570 0.029 0.000 3.083 84 I HA -0.059 4.114 4.170 0.005 0.000 0.273 84 I C 1.106 177.280 176.117 0.095 0.000 1.297 84 I CA 1.299 62.670 61.300 0.118 0.000 1.452 84 I CB -0.413 37.609 38.000 0.037 0.000 1.078 84 I HN 0.544 nan 8.210 nan 0.000 0.484 85 N N 1.053 119.802 118.700 0.081 0.000 2.235 85 N HA 0.033 4.776 4.740 0.005 0.000 0.209 85 N C -0.436 175.128 175.510 0.089 0.000 1.122 85 N CA -0.168 52.922 53.050 0.066 0.000 0.845 85 N CB -0.491 38.023 38.487 0.045 0.000 1.004 85 N HN 0.641 nan 8.380 nan 0.000 0.499 86 N N -0.298 118.485 118.700 0.138 0.000 2.609 86 N HA 0.165 4.908 4.740 0.005 0.000 0.268 86 N C -0.222 175.404 175.510 0.193 0.000 1.106 86 N CA -0.137 53.004 53.050 0.151 0.000 0.823 86 N CB 0.942 39.526 38.487 0.160 0.000 1.263 86 N HN -0.157 nan 8.380 nan 0.000 0.533 87 T N 1.519 116.160 114.554 0.145 0.000 2.746 87 T HA -0.155 4.198 4.350 0.005 0.000 0.267 87 T C 1.870 176.678 174.700 0.180 0.000 1.039 87 T CA 0.906 63.103 62.100 0.161 0.000 1.142 87 T CB -0.044 68.888 68.868 0.107 0.000 0.866 87 T HN 0.416 nan 8.240 nan 0.000 0.444 88 K N 1.454 121.936 120.400 0.135 0.000 2.044 88 K HA -0.154 4.169 4.320 0.005 0.000 0.210 88 K C 2.639 179.327 176.600 0.147 0.000 1.049 88 K CA 2.003 58.358 56.287 0.112 0.000 0.927 88 K CB -0.548 32.007 32.500 0.093 0.000 0.713 88 K HN 0.505 nan 8.250 nan 0.000 0.443 89 S N -0.005 115.819 115.700 0.206 0.000 2.399 89 S HA -0.152 4.321 4.470 0.005 0.000 0.231 89 S C 1.989 176.778 174.600 0.315 0.000 1.022 89 S CA 0.936 59.299 58.200 0.273 0.000 0.983 89 S CB -0.627 62.757 63.200 0.308 0.000 0.803 89 S HN 0.376 nan 8.310 nan 0.000 0.480 90 F N 2.599 122.584 119.950 0.058 0.000 2.128 90 F HA 0.142 4.672 4.527 0.005 0.000 0.295 90 F C 2.236 177.949 175.800 -0.145 0.000 1.100 90 F CA 1.510 59.347 58.000 -0.272 0.000 1.260 90 F CB -0.590 38.138 39.000 -0.453 0.000 1.009 90 F HN 0.217 nan 8.300 nan 0.000 0.476 91 E N -0.274 119.837 120.200 -0.149 0.000 2.204 91 E HA -0.188 4.165 4.350 0.005 0.000 0.194 91 E C 1.481 178.012 176.600 -0.115 0.000 0.989 91 E CA 1.091 57.350 56.400 -0.235 0.000 0.824 91 E CB -0.180 29.467 29.700 -0.088 0.000 0.756 91 E HN 0.406 nan 8.360 nan 0.000 0.477 92 D N 0.455 120.854 120.400 -0.002 0.000 2.312 92 D HA -0.091 4.552 4.640 0.005 0.000 0.211 92 D C 1.646 178.016 176.300 0.117 0.000 0.964 92 D CA 0.346 54.370 54.000 0.041 0.000 0.877 92 D CB 0.051 40.925 40.800 0.124 0.000 0.924 92 D HN 0.126 nan 8.370 nan 0.000 0.515 93 I N 0.512 121.160 120.570 0.129 0.000 2.264 93 I HA -0.266 3.907 4.170 0.005 0.000 0.248 93 I C 2.184 178.397 176.117 0.161 0.000 1.111 93 I CA 1.284 62.712 61.300 0.214 0.000 1.382 93 I CB -1.036 37.034 38.000 0.117 0.000 1.060 93 I HN 0.149 nan 8.210 nan 0.000 0.418 94 H N 0.962 120.027 119.070 -0.008 0.000 2.387 94 H HA -0.178 4.380 4.556 0.004 0.000 0.299 94 H C 2.262 177.549 175.328 -0.069 0.000 1.090 94 H CA 1.875 57.913 56.048 -0.017 0.000 1.332 94 H CB 0.109 29.848 29.762 -0.039 0.000 1.386 94 H HN 0.291 nan 8.280 nan 0.000 0.516 95 Q N -1.022 118.716 119.800 -0.103 0.000 2.079 95 Q HA -0.133 4.210 4.340 0.005 0.000 0.200 95 Q C 1.777 177.624 176.000 -0.255 0.000 0.974 95 Q CA 1.682 57.349 55.803 -0.227 0.000 0.840 95 Q CB -0.165 28.411 28.738 -0.270 0.000 0.898 95 Q HN 0.562 nan 8.270 nan 0.000 0.430 96 Y N -0.036 120.206 120.300 -0.096 0.000 2.181 96 Y HA -0.176 4.376 4.550 0.004 0.000 0.288 96 Y C 2.401 178.185 175.900 -0.194 0.000 1.146 96 Y CA 1.413 59.454 58.100 -0.098 0.000 1.164 96 Y CB -0.240 38.208 38.460 -0.021 0.000 0.982 96 Y HN 0.030 nan 8.280 nan 0.000 0.515 97 R N 0.417 120.864 120.500 -0.088 0.000 2.081 97 R HA -0.152 4.191 4.340 0.005 0.000 0.235 97 R C 1.954 178.061 176.300 -0.321 0.000 1.131 97 R CA 1.618 57.554 56.100 -0.273 0.000 0.960 97 R CB -0.026 30.001 30.300 -0.455 0.000 0.856 97 R HN 0.170 nan 8.270 nan 0.000 0.436 98 E N 0.491 120.473 120.200 -0.364 0.000 2.110 98 E HA -0.237 4.116 4.350 0.005 0.000 0.193 98 E C 1.804 178.271 176.600 -0.221 0.000 0.988 98 E CA 1.063 57.273 56.400 -0.317 0.000 0.804 98 E CB -0.171 29.311 29.700 -0.364 0.000 0.745 98 E HN 0.528 nan 8.360 nan 0.000 0.458 99 Q N 0.183 119.866 119.800 -0.196 0.000 2.119 99 Q HA -0.076 4.267 4.340 0.005 0.000 0.201 99 Q C 2.281 178.171 176.000 -0.183 0.000 0.972 99 Q CA 0.767 56.475 55.803 -0.158 0.000 0.847 99 Q CB 0.003 28.668 28.738 -0.123 0.000 0.903 99 Q HN 0.252 nan 8.270 nan 0.000 0.433 100 I N 0.544 120.966 120.570 -0.247 0.000 2.252 100 I HA -0.288 3.885 4.170 0.005 0.000 0.245 100 I C 2.235 178.187 176.117 -0.275 0.000 1.102 100 I CA 1.184 62.259 61.300 -0.375 0.000 1.385 100 I CB -0.138 37.473 38.000 -0.648 0.000 1.064 100 I HN 0.107 nan 8.210 nan 0.000 0.414 101 K N 0.258 120.520 120.400 -0.229 0.000 2.097 101 K HA -0.175 4.148 4.320 0.005 0.000 0.205 101 K C 2.280 178.811 176.600 -0.115 0.000 1.050 101 K CA 1.008 57.200 56.287 -0.159 0.000 0.938 101 K CB -0.201 32.205 32.500 -0.156 0.000 0.718 101 K HN 0.229 nan 8.250 nan 0.000 0.442 102 R N 1.245 121.672 120.500 -0.121 0.000 2.073 102 R HA -0.138 4.205 4.340 0.005 0.000 0.234 102 R C 2.339 178.594 176.300 -0.075 0.000 1.134 102 R CA 1.846 57.892 56.100 -0.091 0.000 0.952 102 R CB -0.214 30.028 30.300 -0.096 0.000 0.850 102 R HN 0.197 nan 8.270 nan 0.000 0.433 103 V N -1.222 118.640 119.914 -0.088 0.000 2.719 103 V HA -0.018 4.105 4.120 0.005 0.000 0.252 103 V C 1.421 177.493 176.094 -0.036 0.000 1.065 103 V CA 1.368 63.631 62.300 -0.063 0.000 1.086 103 V CB -0.295 31.485 31.823 -0.072 0.000 0.700 103 V HN 0.169 nan 8.190 nan 0.000 0.467 104 K N -0.306 120.067 120.400 -0.044 0.000 2.404 104 K HA 0.084 4.407 4.320 0.005 0.000 0.194 104 K C 0.096 176.694 176.600 -0.002 0.000 1.023 104 K CA 0.468 56.751 56.287 -0.008 0.000 1.094 104 K CB -0.177 32.320 32.500 -0.006 0.000 0.841 104 K HN 0.454 nan 8.250 nan 0.000 0.523 105 D N 1.584 121.974 120.400 -0.017 0.000 2.686 105 D HA -0.130 4.513 4.640 0.005 0.000 0.235 105 D C -0.966 175.336 176.300 0.004 0.000 1.160 105 D CA 1.056 55.051 54.000 -0.009 0.000 0.645 105 D CB -1.038 39.763 40.800 0.002 0.000 1.039 105 D HN 0.069 nan 8.370 nan 0.000 0.423 106 S N -0.532 115.165 115.700 -0.005 0.000 2.536 106 S HA 0.258 4.731 4.470 0.005 0.000 0.271 106 S C 0.389 174.987 174.600 -0.004 0.000 1.134 106 S CA -0.918 57.292 58.200 0.017 0.000 0.897 106 S CB 2.298 65.532 63.200 0.056 0.000 1.094 106 S HN -0.079 nan 8.310 nan 0.000 0.473 107 D N 1.379 121.786 120.400 0.011 0.000 2.323 107 D HA 0.018 4.661 4.640 0.005 0.000 0.209 107 D C 0.026 176.339 176.300 0.021 0.000 0.973 107 D CA 0.755 54.755 54.000 0.001 0.000 0.874 107 D CB 0.124 40.931 40.800 0.011 0.000 0.930 107 D HN 0.665 nan 8.370 nan 0.000 0.521 108 D N 0.690 121.131 120.400 0.069 0.000 2.440 108 D HA 0.227 4.870 4.640 0.005 0.000 0.252 108 D C -0.528 175.878 176.300 0.177 0.000 1.180 108 D CA -0.703 53.372 54.000 0.125 0.000 0.894 108 D CB 1.501 42.391 40.800 0.150 0.000 1.111 108 D HN -0.288 nan 8.370 nan 0.000 0.544 109 V N 2.697 122.657 119.914 0.076 0.000 2.604 109 V HA 0.424 4.547 4.120 0.005 0.000 0.305 109 V C -2.260 173.869 176.094 0.058 0.000 1.043 109 V CA -1.895 60.413 62.300 0.014 0.000 0.888 109 V CB 2.023 33.847 31.823 0.003 0.000 0.995 109 V HN 0.397 nan 8.190 nan 0.000 0.429 110 P HA 0.256 nan 4.420 nan 0.000 0.263 110 P C -0.622 176.769 177.300 0.152 0.000 1.195 110 P CA 0.389 63.536 63.100 0.078 0.000 0.762 110 P CB 0.240 31.953 31.700 0.022 0.000 0.799 111 M N 2.812 122.491 119.600 0.132 0.000 2.426 111 M HA 0.366 4.849 4.480 0.005 0.000 0.289 111 M C -2.051 174.320 176.300 0.118 0.000 1.168 111 M CA -0.711 54.678 55.300 0.148 0.000 0.933 111 M CB 1.928 34.603 32.600 0.126 0.000 1.750 111 M HN -0.084 nan 8.290 nan 0.000 0.494 112 V N 4.033 124.007 119.914 0.102 0.000 2.588 112 V HA 0.520 4.643 4.120 0.005 0.000 0.304 112 V C -1.022 175.155 176.094 0.138 0.000 1.042 112 V CA -0.825 61.531 62.300 0.093 0.000 0.877 112 V CB 1.871 33.699 31.823 0.009 0.000 0.996 112 V HN 0.764 nan 8.190 nan 0.000 0.425 113 L N 6.152 127.516 121.223 0.234 0.000 2.281 113 L HA 0.594 4.937 4.340 0.005 0.000 0.285 113 L C -0.417 176.651 176.870 0.331 0.000 1.074 113 L CA 0.383 55.443 54.840 0.366 0.000 0.817 113 L CB 1.283 43.650 42.059 0.514 0.000 1.168 113 L HN 0.470 nan 8.230 nan 0.000 0.434 114 V N 4.917 124.959 119.914 0.214 0.000 2.378 114 V HA 0.565 4.688 4.120 0.005 0.000 0.288 114 V C 0.593 176.529 176.094 -0.264 0.000 1.016 114 V CA -0.491 61.775 62.300 -0.058 0.000 0.840 114 V CB 1.386 33.122 31.823 -0.144 0.000 0.994 114 V HN 0.889 nan 8.190 nan 0.000 0.431 115 G N 3.229 111.788 108.800 -0.401 0.000 2.475 115 G HA2 0.361 4.324 3.960 0.005 0.000 0.322 115 G HA3 0.361 4.324 3.960 0.005 0.000 0.322 115 G C -0.298 174.296 174.900 -0.509 0.000 1.044 115 G CA -0.292 44.295 45.100 -0.854 0.000 1.047 115 G HN 0.626 nan 8.290 nan 0.000 0.436 116 N N 1.269 119.687 118.700 -0.471 0.000 2.458 116 N HA 0.313 5.056 4.740 0.005 0.000 0.271 116 N C 0.644 176.049 175.510 -0.175 0.000 1.210 116 N CA -0.504 52.396 53.050 -0.250 0.000 0.978 116 N CB 0.521 38.904 38.487 -0.174 0.000 1.206 116 N HN 0.485 nan 8.380 nan 0.000 0.536 117 K N -0.335 119.992 120.400 -0.121 0.000 3.251 117 K HA -0.168 4.155 4.320 0.005 0.000 0.282 117 K C 0.595 177.143 176.600 -0.087 0.000 1.201 117 K CA 0.763 56.998 56.287 -0.087 0.000 0.827 117 K CB -2.619 29.856 32.500 -0.042 0.000 1.286 117 K HN 0.699 nan 8.250 nan 0.000 0.503 118 C N -0.661 118.575 119.300 -0.107 0.000 2.511 118 C HA 0.005 4.468 4.460 0.005 0.000 0.277 118 C C 1.892 176.835 174.990 -0.078 0.000 1.451 118 C CA 0.480 59.445 59.018 -0.088 0.000 1.735 118 C CB -0.599 27.080 27.740 -0.101 0.000 1.704 118 C HN 0.549 nan 8.230 nan 0.000 0.571 119 D N 1.104 121.448 120.400 -0.092 0.000 2.323 119 D HA -0.009 4.634 4.640 0.005 0.000 0.209 119 D C 0.746 177.008 176.300 -0.062 0.000 0.973 119 D CA 0.253 54.201 54.000 -0.088 0.000 0.874 119 D CB -0.223 40.502 40.800 -0.125 0.000 0.930 119 D HN 0.542 nan 8.370 nan 0.000 0.521 120 L N 0.740 121.933 121.223 -0.050 0.000 2.397 120 L HA 0.292 4.635 4.340 0.005 0.000 0.271 120 L C 1.499 178.357 176.870 -0.021 0.000 1.148 120 L CA -0.373 54.450 54.840 -0.028 0.000 0.825 120 L CB 1.384 43.433 42.059 -0.016 0.000 1.117 120 L HN -0.054 nan 8.230 nan 0.000 0.456 121 A N 2.694 125.505 122.820 -0.014 0.000 2.095 121 A HA 0.258 4.581 4.320 0.005 0.000 0.212 121 A C 1.303 178.884 177.584 -0.004 0.000 1.162 121 A CA 0.667 52.697 52.037 -0.010 0.000 0.753 121 A CB 0.004 18.998 19.000 -0.010 0.000 0.840 121 A HN 0.726 nan 8.150 nan 0.000 0.468 122 A N 1.605 124.425 122.820 0.000 0.000 3.004 122 A HA 0.458 4.781 4.320 0.005 0.000 0.286 122 A C 0.541 178.130 177.584 0.010 0.000 1.632 122 A CA -0.586 51.454 52.037 0.006 0.000 1.339 122 A CB -0.742 18.264 19.000 0.010 0.000 1.136 122 A HN 0.583 nan 8.150 nan 0.000 0.577 123 R N 0.301 120.805 120.500 0.007 0.000 2.428 123 R HA 0.541 4.884 4.340 0.005 0.000 0.294 123 R C 0.244 176.550 176.300 0.009 0.000 1.000 123 R CA 0.223 56.330 56.100 0.011 0.000 0.960 123 R CB 0.775 31.079 30.300 0.006 0.000 1.076 123 R HN 0.283 nan 8.270 nan 0.000 0.475 124 T N -1.378 113.186 114.554 0.016 0.000 2.959 124 T HA 0.158 4.511 4.350 0.005 0.000 0.254 124 T C 0.362 175.048 174.700 -0.024 0.000 1.003 124 T CA -0.165 61.940 62.100 0.008 0.000 0.950 124 T CB 0.438 69.324 68.868 0.029 0.000 1.090 124 T HN 0.262 nan 8.240 nan 0.000 0.503 125 V N 2.989 122.877 119.914 -0.044 0.000 2.347 125 V HA 0.417 4.540 4.120 0.005 0.000 0.280 125 V C -0.124 175.886 176.094 -0.140 0.000 1.021 125 V CA -1.072 61.120 62.300 -0.180 0.000 0.847 125 V CB 1.486 33.132 31.823 -0.296 0.000 0.990 125 V HN 0.318 nan 8.190 nan 0.000 0.444 126 E N 2.382 122.484 120.200 -0.165 0.000 2.366 126 E HA 0.216 4.569 4.350 0.005 0.000 0.266 126 E C 1.064 177.595 176.600 -0.114 0.000 1.051 126 E CA -0.054 56.286 56.400 -0.101 0.000 0.884 126 E CB 1.516 31.166 29.700 -0.083 0.000 1.006 126 E HN 0.657 nan 8.360 nan 0.000 0.417 127 S N 2.345 118.031 115.700 -0.024 0.000 2.383 127 S HA -0.217 4.256 4.470 0.005 0.000 0.229 127 S C 1.756 176.323 174.600 -0.056 0.000 1.030 127 S CA 1.511 59.734 58.200 0.039 0.000 1.002 127 S CB -0.058 63.213 63.200 0.118 0.000 0.829 127 S HN 0.423 nan 8.310 nan 0.000 0.467 128 R N 1.395 121.862 120.500 -0.056 0.000 2.096 128 R HA -0.023 4.320 4.340 0.005 0.000 0.235 128 R C 2.364 178.597 176.300 -0.112 0.000 1.127 128 R CA 1.381 57.443 56.100 -0.063 0.000 0.968 128 R CB -0.361 29.915 30.300 -0.040 0.000 0.861 128 R HN 0.434 nan 8.270 nan 0.000 0.440 129 Q N -0.711 118.999 119.800 -0.149 0.000 2.030 129 Q HA -0.158 4.185 4.340 0.005 0.000 0.204 129 Q C 1.945 177.834 176.000 -0.184 0.000 0.986 129 Q CA 2.007 57.715 55.803 -0.158 0.000 0.843 129 Q CB -0.188 28.401 28.738 -0.249 0.000 0.904 129 Q HN 0.508 nan 8.270 nan 0.000 0.420 130 A N -0.052 122.522 122.820 -0.409 0.000 1.968 130 A HA -0.209 4.114 4.320 0.005 0.000 0.217 130 A C 1.898 179.145 177.584 -0.562 0.000 1.169 130 A CA 1.453 53.184 52.037 -0.510 0.000 0.638 130 A CB -0.480 18.032 19.000 -0.812 0.000 0.812 130 A HN 0.347 nan 8.150 nan 0.000 0.446 131 Q N 0.599 120.114 119.800 -0.476 0.000 2.084 131 Q HA -0.178 4.165 4.340 0.005 0.000 0.202 131 Q C 1.219 177.147 176.000 -0.120 0.000 0.978 131 Q CA 2.217 57.892 55.803 -0.214 0.000 0.844 131 Q CB -0.312 28.396 28.738 -0.050 0.000 0.898 131 Q HN 0.620 nan 8.270 nan 0.000 0.426 132 D N -0.469 119.859 120.400 -0.119 0.000 2.149 132 D HA -0.120 4.523 4.640 0.005 0.000 0.201 132 D C 1.802 178.013 176.300 -0.149 0.000 0.972 132 D CA 0.664 54.605 54.000 -0.097 0.000 0.835 132 D CB -0.227 40.527 40.800 -0.077 0.000 0.966 132 D HN 0.252 nan 8.370 nan 0.000 0.476 133 L N 1.210 122.318 121.223 -0.192 0.000 2.017 133 L HA -0.086 4.257 4.340 0.005 0.000 0.208 133 L C 2.143 178.719 176.870 -0.491 0.000 1.073 133 L CA 1.783 56.397 54.840 -0.376 0.000 0.745 133 L CB -0.755 41.115 42.059 -0.315 0.000 0.894 133 L HN -0.026 nan 8.230 nan 0.000 0.432 134 A N -0.728 121.959 122.820 -0.221 0.000 1.933 134 A HA -0.229 4.094 4.320 0.005 0.000 0.218 134 A C 2.512 180.101 177.584 0.007 0.000 1.175 134 A CA 1.719 53.741 52.037 -0.026 0.000 0.628 134 A CB -0.617 18.456 19.000 0.121 0.000 0.814 134 A HN 0.489 nan 8.150 nan 0.000 0.444 135 R N 0.033 120.513 120.500 -0.034 0.000 2.081 135 R HA -0.134 4.209 4.340 0.005 0.000 0.235 135 R C 2.613 178.912 176.300 -0.002 0.000 1.131 135 R CA 1.783 57.883 56.100 -0.000 0.000 0.960 135 R CB -0.243 30.049 30.300 -0.015 0.000 0.856 135 R HN 0.705 nan 8.270 nan 0.000 0.436 136 S N -0.637 115.016 115.700 -0.079 0.000 2.423 136 S HA -0.114 4.359 4.470 0.005 0.000 0.231 136 S C 1.553 176.217 174.600 0.106 0.000 1.014 136 S CA 0.682 58.856 58.200 -0.043 0.000 0.965 136 S CB -0.229 62.889 63.200 -0.136 0.000 0.785 136 S HN 0.322 nan 8.310 nan 0.000 0.495 137 Y N 1.864 122.188 120.300 0.040 0.000 2.519 137 Y HA 0.356 4.907 4.550 0.001 0.000 0.287 137 Y C 2.126 178.056 175.900 0.051 0.000 1.128 137 Y CA -0.715 57.412 58.100 0.046 0.000 1.282 137 Y CB -1.024 37.468 38.460 0.054 0.000 1.027 137 Y HN 0.432 nan 8.280 nan 0.000 0.551 138 G N 1.337 110.257 108.800 0.200 0.000 2.198 138 G HA2 -0.265 3.698 3.960 0.005 0.000 0.257 138 G HA3 -0.265 3.698 3.960 0.005 0.000 0.257 138 G C 0.125 175.116 174.900 0.152 0.000 1.042 138 G CA 0.478 45.662 45.100 0.141 0.000 0.791 138 G HN 0.489 nan 8.290 nan 0.000 0.502 139 I N -3.305 117.377 120.570 0.188 0.000 2.846 139 I HA 0.828 5.001 4.170 0.005 0.000 0.307 139 I C -2.518 173.703 176.117 0.174 0.000 1.053 139 I CA -3.428 57.979 61.300 0.179 0.000 1.050 139 I CB 1.974 40.102 38.000 0.212 0.000 1.239 139 I HN -0.136 nan 8.210 nan 0.000 0.439 140 P HA 0.143 nan 4.420 nan 0.000 0.271 140 P C -1.661 175.772 177.300 0.221 0.000 1.218 140 P CA 0.259 63.448 63.100 0.148 0.000 0.780 140 P CB 0.202 31.958 31.700 0.094 0.000 0.901 141 Y N 3.252 123.599 120.300 0.077 0.000 2.352 141 Y HA 0.633 5.185 4.550 0.004 0.000 0.339 141 Y C -0.966 174.961 175.900 0.046 0.000 0.992 141 Y CA -0.873 57.279 58.100 0.087 0.000 1.100 141 Y CB 0.824 39.348 38.460 0.107 0.000 1.192 141 Y HN 0.217 nan 8.280 nan 0.000 0.458 142 I N 6.034 126.276 120.570 -0.548 0.000 2.499 142 I HA 0.283 4.456 4.170 0.005 0.000 0.288 142 I C -0.872 174.824 176.117 -0.700 0.000 1.048 142 I CA -0.804 60.182 61.300 -0.523 0.000 1.062 142 I CB 2.081 39.932 38.000 -0.247 0.000 1.238 142 I HN 0.560 nan 8.210 nan 0.000 0.426 143 E N 4.366 124.202 120.200 -0.607 0.000 2.266 143 E HA 0.481 4.834 4.350 0.005 0.000 0.277 143 E C -0.556 175.882 176.600 -0.270 0.000 1.018 143 E CA -0.386 55.757 56.400 -0.429 0.000 0.840 143 E CB 2.028 31.553 29.700 -0.292 0.000 1.082 143 E HN 0.646 nan 8.360 nan 0.000 0.395 144 T N -1.177 113.236 114.554 -0.234 0.000 2.901 144 T HA 0.526 4.879 4.350 0.005 0.000 0.293 144 T C -0.480 174.126 174.700 -0.156 0.000 1.084 144 T CA -0.935 61.059 62.100 -0.178 0.000 1.008 144 T CB 1.831 70.600 68.868 -0.164 0.000 1.170 144 T HN 0.219 nan 8.240 nan 0.000 0.509 145 S N -0.280 115.336 115.700 -0.140 0.000 2.779 145 S HA 0.584 5.057 4.470 0.005 0.000 0.293 145 S C 1.088 175.594 174.600 -0.157 0.000 1.150 145 S CA -0.178 57.929 58.200 -0.154 0.000 1.057 145 S CB 0.632 63.731 63.200 -0.169 0.000 1.021 145 S HN 1.139 nan 8.310 nan 0.000 0.485 146 A N 4.708 127.453 122.820 -0.126 0.000 2.070 146 A HA -0.020 4.303 4.320 0.005 0.000 0.220 146 A C 1.935 179.357 177.584 -0.270 0.000 1.159 146 A CA 1.648 53.644 52.037 -0.069 0.000 0.656 146 A CB -0.356 18.707 19.000 0.105 0.000 0.800 146 A HN 0.801 nan 8.150 nan 0.000 0.453 147 K N -0.358 119.665 120.400 -0.628 0.000 2.031 147 K HA -0.106 4.217 4.320 0.005 0.000 0.205 147 K C 1.947 178.257 176.600 -0.483 0.000 1.049 147 K CA 1.869 57.508 56.287 -1.081 0.000 0.939 147 K CB -0.167 31.731 32.500 -1.003 0.000 0.717 147 K HN 0.552 nan 8.250 nan 0.000 0.438 148 T N -2.842 111.532 114.554 -0.300 0.000 3.044 148 T HA 0.173 4.526 4.350 0.005 0.000 0.250 148 T C 0.840 175.463 174.700 -0.130 0.000 1.081 148 T CA 0.078 62.070 62.100 -0.180 0.000 1.040 148 T CB 0.134 68.914 68.868 -0.146 0.000 0.962 148 T HN 0.380 nan 8.240 nan 0.000 0.506 149 R N 0.275 120.696 120.500 -0.133 0.000 3.954 149 R HA -0.173 4.170 4.340 0.005 0.000 0.422 149 R C 0.076 176.318 176.300 -0.097 0.000 1.091 149 R CA 0.805 56.847 56.100 -0.097 0.000 1.168 149 R CB -1.852 28.403 30.300 -0.075 0.000 1.752 149 R HN 0.760 nan 8.270 nan 0.000 0.547 150 Q N -0.001 119.735 119.800 -0.106 0.000 2.255 150 Q HA 0.202 4.545 4.340 0.005 0.000 0.280 150 Q C 1.133 177.067 176.000 -0.110 0.000 1.068 150 Q CA 1.410 57.152 55.803 -0.102 0.000 0.911 150 Q CB 0.404 29.081 28.738 -0.102 0.000 1.157 150 Q HN 0.420 nan 8.270 nan 0.000 0.380 151 G N 2.461 111.195 108.800 -0.109 0.000 2.179 151 G HA2 -0.303 3.660 3.960 0.005 0.000 0.260 151 G HA3 -0.303 3.660 3.960 0.005 0.000 0.260 151 G C 0.580 175.413 174.900 -0.111 0.000 0.977 151 G CA 0.300 45.327 45.100 -0.121 0.000 0.641 151 G HN 0.564 nan 8.290 nan 0.000 0.533 152 V N 0.546 120.408 119.914 -0.088 0.000 2.270 152 V HA -0.141 3.982 4.120 0.005 0.000 0.245 152 V C 2.588 178.680 176.094 -0.003 0.000 1.043 152 V CA 2.781 65.071 62.300 -0.016 0.000 1.014 152 V CB -0.478 31.333 31.823 -0.019 0.000 0.645 152 V HN 0.595 nan 8.190 nan 0.000 0.447 153 E N -0.397 119.686 120.200 -0.195 0.000 2.106 153 E HA -0.237 4.116 4.350 0.005 0.000 0.192 153 E C 2.008 178.303 176.600 -0.510 0.000 0.984 153 E CA 1.184 57.269 56.400 -0.526 0.000 0.806 153 E CB -0.229 29.062 29.700 -0.682 0.000 0.750 153 E HN 0.531 nan 8.360 nan 0.000 0.458 154 D N 0.737 120.981 120.400 -0.259 0.000 2.106 154 D HA -0.173 4.470 4.640 0.005 0.000 0.191 154 D C 1.923 178.178 176.300 -0.075 0.000 0.997 154 D CA 1.586 55.505 54.000 -0.134 0.000 0.834 154 D CB -0.111 40.625 40.800 -0.107 0.000 0.956 154 D HN 0.138 nan 8.370 nan 0.000 0.448 155 A N -0.533 122.232 122.820 -0.091 0.000 1.877 155 A HA -0.147 4.176 4.320 0.005 0.000 0.216 155 A C 2.298 179.815 177.584 -0.112 0.000 1.186 155 A CA 1.197 53.152 52.037 -0.136 0.000 0.620 155 A CB -1.086 17.770 19.000 -0.240 0.000 0.822 155 A HN 0.274 nan 8.150 nan 0.000 0.443 156 F N -1.866 118.040 119.950 -0.073 0.000 2.206 156 F HA -0.090 4.440 4.527 0.006 0.000 0.298 156 F C 2.274 178.152 175.800 0.129 0.000 1.090 156 F CA 1.156 59.160 58.000 0.006 0.000 1.323 156 F CB -0.419 38.582 39.000 0.002 0.000 1.028 156 F HN 0.231 nan 8.300 nan 0.000 0.492 157 Y N 0.209 120.573 120.300 0.106 0.000 2.200 157 Y HA -0.150 4.402 4.550 0.004 0.000 0.290 157 Y C 2.686 178.567 175.900 -0.031 0.000 1.137 157 Y CA 1.062 59.166 58.100 0.007 0.000 1.163 157 Y CB -1.743 36.717 38.460 0.000 0.000 0.988 157 Y HN -0.015 nan 8.280 nan 0.000 0.518 158 T N 0.913 115.552 114.554 0.142 0.000 2.720 158 T HA -0.188 4.165 4.350 0.005 0.000 0.268 158 T C 2.068 176.785 174.700 0.029 0.000 1.037 158 T CA 1.368 63.504 62.100 0.060 0.000 1.144 158 T CB -0.655 68.229 68.868 0.028 0.000 0.864 158 T HN 0.148 nan 8.240 nan 0.000 0.444 159 L N 1.262 122.495 121.223 0.018 0.000 2.046 159 L HA -0.012 4.331 4.340 0.005 0.000 0.208 159 L C 2.433 179.277 176.870 -0.043 0.000 1.077 159 L CA 1.458 56.294 54.840 -0.006 0.000 0.747 159 L CB -0.821 41.221 42.059 -0.028 0.000 0.896 159 L HN 0.081 nan 8.230 nan 0.000 0.432 160 V N 0.001 119.857 119.914 -0.096 0.000 2.407 160 V HA -0.268 3.855 4.120 0.005 0.000 0.248 160 V C 2.710 178.652 176.094 -0.253 0.000 1.055 160 V CA 1.958 64.058 62.300 -0.333 0.000 1.049 160 V CB -0.649 30.885 31.823 -0.482 0.000 0.662 160 V HN 0.472 nan 8.190 nan 0.000 0.455 161 R N -0.412 120.020 120.500 -0.112 0.000 2.115 161 R HA -0.106 4.238 4.340 0.005 0.000 0.230 161 R C 2.262 178.565 176.300 0.005 0.000 1.111 161 R CA 1.023 57.096 56.100 -0.046 0.000 0.976 161 R CB -0.248 30.047 30.300 -0.009 0.000 0.870 161 R HN 0.505 nan 8.270 nan 0.000 0.445 162 E N 0.972 121.184 120.200 0.019 0.000 2.072 162 E HA -0.140 4.213 4.350 0.005 0.000 0.191 162 E C 2.078 178.734 176.600 0.093 0.000 0.985 162 E CA 1.027 57.464 56.400 0.063 0.000 0.801 162 E CB -0.110 29.630 29.700 0.067 0.000 0.750 162 E HN 0.374 nan 8.360 nan 0.000 0.452 163 I N 0.857 121.465 120.570 0.064 0.000 2.226 163 I HA -0.248 3.925 4.170 0.005 0.000 0.245 163 I C 2.440 178.657 176.117 0.168 0.000 1.100 163 I CA 1.020 62.390 61.300 0.117 0.000 1.374 163 I CB -0.257 37.826 38.000 0.138 0.000 1.057 163 I HN -0.026 nan 8.210 nan 0.000 0.413 164 R N 0.421 120.994 120.500 0.123 0.000 2.193 164 R HA -0.124 4.219 4.340 0.005 0.000 0.229 164 R C 1.798 178.164 176.300 0.110 0.000 1.110 164 R CA 0.806 56.986 56.100 0.134 0.000 0.988 164 R CB -0.158 30.192 30.300 0.082 0.000 0.871 164 R HN 0.497 nan 8.270 nan 0.000 0.458 165 Q N -0.752 119.113 119.800 0.108 0.000 2.356 165 Q HA 0.036 4.379 4.340 0.005 0.000 0.205 165 Q C 0.620 176.684 176.000 0.107 0.000 0.901 165 Q CA 0.093 55.950 55.803 0.090 0.000 0.938 165 Q CB 0.415 29.197 28.738 0.073 0.000 1.081 165 Q HN 0.421 nan 8.270 nan 0.000 0.517 166 H N 0.000 119.104 119.070 0.057 0.000 2.539 166 H HA 0.000 4.564 4.556 0.013 0.000 0.296 166 H CA 0.000 56.082 56.048 0.057 0.000 1.023 166 H CB 0.000 29.803 29.762 0.069 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496