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 2f4p_1_D DATA FIRST_RESID 3 DATA SEQUENCE DDIFERGSKG SSDFFTGNVW VKXLVTDENG VFNTQVYDVV FEPGARTHWH DATA SEQUENCE SHPGGQILIV TRGKGFYQER GKPARILKKG DVVEIPPNVV HWHGAAPDEE DATA SEQUENCE LVHIGISTQV HLGPAEWLGS VTEEEYRKAT EGK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.356 176.300 0.093 0.000 2.045 3 D CA 0.000 54.114 54.000 0.189 0.000 0.868 3 D CB 0.000 40.958 40.800 0.263 0.000 0.688 4 D N 0.791 121.187 120.400 -0.006 0.000 2.264 4 D HA -0.046 4.595 4.640 0.000 0.000 0.208 4 D C 2.028 178.268 176.300 -0.101 0.000 0.966 4 D CA 0.274 54.257 54.000 -0.027 0.000 0.864 4 D CB 0.272 41.054 40.800 -0.030 0.000 0.933 4 D HN 0.250 nan 8.370 nan 0.000 0.499 5 I N -0.055 120.362 120.570 -0.255 0.000 2.454 5 I HA -0.144 4.026 4.170 0.000 0.000 0.254 5 I C 0.069 175.978 176.117 -0.348 0.000 1.156 5 I CA 0.633 61.706 61.300 -0.378 0.000 1.433 5 I CB -0.043 37.600 38.000 -0.595 0.000 1.082 5 I HN -0.260 nan 8.210 nan 0.000 0.432 6 F N 0.010 119.948 119.950 -0.021 0.000 2.377 6 F HA 0.291 4.818 4.527 0.000 0.000 0.328 6 F C 1.654 177.414 175.800 -0.066 0.000 1.094 6 F CA -0.577 57.401 58.000 -0.037 0.000 1.093 6 F CB 0.627 39.615 39.000 -0.020 0.000 1.214 6 F HN -0.175 nan 8.300 nan 0.000 0.518 7 E N 1.243 121.508 120.200 0.109 0.000 2.017 7 E HA -0.116 4.234 4.350 0.000 0.000 0.193 7 E C 1.569 178.125 176.600 -0.074 0.000 0.997 7 E CA 1.880 58.263 56.400 -0.027 0.000 0.804 7 E CB 0.144 29.786 29.700 -0.097 0.000 0.757 7 E HN 0.510 nan 8.360 nan 0.000 0.448 8 R N -1.008 119.396 120.500 -0.160 0.000 2.437 8 R HA 0.351 4.691 4.340 0.000 0.000 0.257 8 R C 0.317 176.585 176.300 -0.053 0.000 0.927 8 R CA 0.477 56.441 56.100 -0.226 0.000 1.078 8 R CB 1.260 31.155 30.300 -0.675 0.000 1.161 8 R HN 0.247 nan 8.270 nan 0.000 0.529 9 G N 0.615 109.441 108.800 0.043 0.000 2.434 9 G HA2 -0.217 3.744 3.960 0.000 0.000 0.671 9 G HA3 -0.217 3.744 3.960 0.000 0.000 0.671 9 G C -0.960 173.781 174.900 -0.264 0.000 1.280 9 G CA -0.547 44.598 45.100 0.075 0.000 0.975 9 G HN 0.036 nan 8.290 nan 0.000 0.510 10 S N -0.554 114.929 115.700 -0.361 0.000 2.528 10 S HA 0.461 4.931 4.470 0.000 0.000 0.277 10 S C 0.603 175.041 174.600 -0.270 0.000 1.297 10 S CA 0.151 57.985 58.200 -0.610 0.000 1.052 10 S CB 0.543 63.558 63.200 -0.309 0.000 0.917 10 S HN 0.755 nan 8.310 nan 0.000 0.492 11 K N 3.637 123.899 120.400 -0.230 0.000 2.416 11 K HA 0.240 4.560 4.320 0.000 0.000 0.283 11 K C 0.661 177.057 176.600 -0.341 0.000 1.037 11 K CA -0.025 56.097 56.287 -0.274 0.000 0.995 11 K CB 0.028 32.390 32.500 -0.231 0.000 0.938 11 K HN 0.742 nan 8.250 nan 0.000 0.475 12 G N 2.646 111.121 108.800 -0.542 0.000 2.272 12 G HA2 -0.057 3.904 3.960 0.000 0.000 0.247 12 G HA3 -0.057 3.904 3.960 0.000 0.000 0.247 12 G C -0.132 174.695 174.900 -0.122 0.000 1.272 12 G CA -0.306 44.518 45.100 -0.460 0.000 0.921 12 G HN 0.613 nan 8.290 nan 0.000 0.495 13 S N 1.184 116.934 115.700 0.084 0.000 2.560 13 S HA 0.099 4.569 4.470 0.000 0.000 0.284 13 S C 1.961 176.478 174.600 -0.139 0.000 1.327 13 S CA 0.187 58.349 58.200 -0.063 0.000 1.055 13 S CB 0.522 63.642 63.200 -0.134 0.000 0.868 13 S HN 1.072 nan 8.310 nan 0.000 0.506 14 S N 3.014 118.597 115.700 -0.196 0.000 2.465 14 S HA -0.125 4.345 4.470 0.000 0.000 0.241 14 S C 0.982 175.379 174.600 -0.339 0.000 1.000 14 S CA 1.162 59.242 58.200 -0.200 0.000 0.964 14 S CB -0.461 62.656 63.200 -0.138 0.000 0.763 14 S HN 0.803 nan 8.310 nan 0.000 0.512 15 D N 0.997 121.038 120.400 -0.598 0.000 2.218 15 D HA 0.013 4.653 4.640 0.000 0.000 0.204 15 D C 0.838 176.352 176.300 -1.309 0.000 0.976 15 D CA 1.006 54.451 54.000 -0.926 0.000 0.853 15 D CB -0.205 39.740 40.800 -1.426 0.000 0.939 15 D HN 0.613 nan 8.370 nan 0.000 0.481 16 F N -1.904 117.418 119.950 -1.047 0.000 2.789 16 F HA 0.294 4.822 4.527 0.000 0.000 0.320 16 F C 0.135 174.783 175.800 -1.920 0.000 1.079 16 F CA -0.424 56.469 58.000 -1.844 0.000 1.205 16 F CB 0.339 37.938 39.000 -2.335 0.000 1.046 16 F HN -0.280 nan 8.300 nan 0.000 0.586 17 F N -0.336 119.126 119.950 -0.813 0.000 2.576 17 F HA 0.566 5.093 4.527 0.000 0.000 0.313 17 F C 0.160 175.829 175.800 -0.218 0.000 1.078 17 F CA -1.294 56.469 58.000 -0.394 0.000 0.921 17 F CB 1.615 40.456 39.000 -0.264 0.000 1.232 17 F HN -0.446 nan 8.300 nan 0.000 0.459 18 T N 1.828 116.463 114.554 0.134 0.000 2.795 18 T HA 0.617 4.967 4.350 0.000 0.000 0.282 18 T C 0.303 174.990 174.700 -0.021 0.000 0.980 18 T CA 0.058 62.180 62.100 0.036 0.000 1.012 18 T CB 1.098 69.936 68.868 -0.051 0.000 0.936 18 T HN 1.133 nan 8.240 nan 0.000 0.457 19 G N 3.920 112.673 108.800 -0.078 0.000 2.642 19 G HA2 -0.201 3.760 3.960 0.000 0.000 0.231 19 G HA3 -0.201 3.760 3.960 0.000 0.000 0.231 19 G C -0.840 173.938 174.900 -0.203 0.000 1.338 19 G CA -0.934 44.096 45.100 -0.117 0.000 0.883 19 G HN 0.698 nan 8.290 nan 0.000 0.570 20 N N 0.061 118.610 118.700 -0.253 0.000 2.426 20 N HA 0.571 5.312 4.740 0.000 0.000 0.257 20 N C -0.409 174.683 175.510 -0.697 0.000 1.002 20 N CA -0.108 52.641 53.050 -0.501 0.000 0.942 20 N CB 1.677 39.945 38.487 -0.365 0.000 1.112 20 N HN 0.663 nan 8.380 nan 0.000 0.499 21 V N 2.041 121.302 119.914 -1.088 0.000 2.888 21 V HA 0.503 4.623 4.120 0.000 0.000 0.309 21 V C -1.241 174.054 176.094 -1.331 0.000 1.114 21 V CA -0.881 60.724 62.300 -1.157 0.000 0.940 21 V CB 1.889 32.927 31.823 -1.309 0.000 1.021 21 V HN 0.558 nan 8.190 nan 0.000 0.426 22 W N 2.738 123.748 121.300 -0.484 0.000 2.656 22 W HA 0.794 5.454 4.660 0.000 0.000 0.327 22 W C -0.837 175.463 176.519 -0.365 0.000 1.041 22 W CA -0.900 56.221 57.345 -0.374 0.000 1.229 22 W CB 1.825 31.139 29.460 -0.243 0.000 1.397 22 W HN 0.298 nan 8.180 nan 0.000 0.479 23 V N 2.823 122.662 119.914 -0.125 0.000 2.448 23 V HA 0.618 4.738 4.120 0.000 0.000 0.295 23 V C -0.143 175.963 176.094 0.019 0.000 1.025 23 V CA -0.922 61.322 62.300 -0.094 0.000 0.859 23 V CB 1.096 32.826 31.823 -0.155 0.000 0.988 23 V HN 0.367 nan 8.190 nan 0.000 0.431 27 V N 1.051 120.975 119.914 0.017 0.000 2.447 27 V HA 0.249 4.369 4.120 0.000 0.000 0.292 27 V C 0.917 177.049 176.094 0.064 0.000 1.021 27 V CA 0.366 62.667 62.300 0.002 0.000 0.850 27 V CB 1.439 33.205 31.823 -0.095 0.000 1.005 27 V HN 0.419 nan 8.190 nan 0.000 0.426 28 T N -0.773 113.831 114.554 0.084 0.000 3.051 28 T HA 0.041 4.391 4.350 0.000 0.000 0.255 28 T C 0.825 175.598 174.700 0.122 0.000 1.085 28 T CA 0.786 62.949 62.100 0.104 0.000 1.109 28 T CB -0.173 68.751 68.868 0.093 0.000 0.921 28 T HN 0.647 nan 8.240 nan 0.000 0.488 29 D N 1.284 121.773 120.400 0.148 0.000 2.723 29 D HA -0.177 4.464 4.640 0.000 0.000 0.236 29 D C 1.008 177.394 176.300 0.143 0.000 1.138 29 D CA 1.284 55.405 54.000 0.201 0.000 0.676 29 D CB -1.403 39.531 40.800 0.223 0.000 1.069 29 D HN 0.715 nan 8.370 nan 0.000 0.430 30 E N 0.340 120.610 120.200 0.117 0.000 2.171 30 E HA -0.235 4.115 4.350 0.000 0.000 0.197 30 E C 1.464 178.109 176.600 0.076 0.000 0.997 30 E CA 1.681 58.133 56.400 0.087 0.000 0.810 30 E CB -0.372 29.372 29.700 0.074 0.000 0.738 30 E HN 0.623 nan 8.360 nan 0.000 0.467 31 N N -0.713 118.034 118.700 0.078 0.000 2.235 31 N HA 0.233 4.974 4.740 0.000 0.000 0.209 31 N C 1.213 176.745 175.510 0.036 0.000 1.122 31 N CA 0.650 53.729 53.050 0.048 0.000 0.845 31 N CB 1.082 39.587 38.487 0.031 0.000 1.004 31 N HN 0.552 nan 8.380 nan 0.000 0.499 32 G N 0.903 109.744 108.800 0.068 0.000 2.212 32 G HA2 -0.311 3.649 3.960 0.000 0.000 0.267 32 G HA3 -0.311 3.649 3.960 0.000 0.000 0.267 32 G C 1.085 175.978 174.900 -0.011 0.000 1.002 32 G CA 0.673 45.812 45.100 0.064 0.000 0.729 32 G HN 0.261 nan 8.290 nan 0.000 0.517 33 V N -1.397 118.454 119.914 -0.106 0.000 2.594 33 V HA -0.072 4.049 4.120 0.000 0.000 0.253 33 V C 2.151 177.910 176.094 -0.558 0.000 1.069 33 V CA 2.427 64.486 62.300 -0.402 0.000 1.082 33 V CB -0.459 30.982 31.823 -0.637 0.000 0.680 33 V HN 0.477 nan 8.190 nan 0.000 0.469 34 F N -1.479 118.491 119.950 0.034 0.000 2.727 34 F HA 0.339 4.866 4.527 0.000 0.000 0.302 34 F C 1.354 177.176 175.800 0.036 0.000 1.107 34 F CA 0.080 58.098 58.000 0.030 0.000 1.277 34 F CB -0.242 38.776 39.000 0.029 0.000 1.079 34 F HN 0.151 nan 8.300 nan 0.000 0.594 35 N N 1.212 120.020 118.700 0.179 0.000 2.708 35 N HA -0.197 4.543 4.740 0.000 0.000 0.249 35 N C -1.147 174.456 175.510 0.154 0.000 1.097 35 N CA 1.237 54.377 53.050 0.151 0.000 0.710 35 N CB -1.135 37.416 38.487 0.108 0.000 1.032 35 N HN 0.232 nan 8.380 nan 0.000 0.551 36 T N 0.213 114.875 114.554 0.180 0.000 3.041 36 T HA 0.380 4.731 4.350 0.000 0.000 0.321 36 T C -0.755 174.018 174.700 0.121 0.000 1.184 36 T CA -0.753 61.426 62.100 0.131 0.000 1.050 36 T CB 2.018 70.951 68.868 0.109 0.000 1.159 36 T HN 0.094 nan 8.240 nan 0.000 0.469 37 Q N 1.115 120.979 119.800 0.107 0.000 2.348 37 Q HA 0.846 5.186 4.340 0.000 0.000 0.271 37 Q C -1.157 174.899 176.000 0.094 0.000 1.067 37 Q CA -1.071 54.801 55.803 0.116 0.000 0.839 37 Q CB 2.723 31.560 28.738 0.165 0.000 1.354 37 Q HN 0.415 nan 8.270 nan 0.000 0.447 38 V N 1.956 121.918 119.914 0.080 0.000 2.760 38 V HA 0.548 4.669 4.120 0.000 0.000 0.309 38 V C -1.391 174.762 176.094 0.099 0.000 1.077 38 V CA -0.896 61.406 62.300 0.004 0.000 0.910 38 V CB 1.235 33.014 31.823 -0.073 0.000 1.008 38 V HN 0.767 nan 8.190 nan 0.000 0.424 39 Y N 0.632 120.955 120.300 0.038 0.000 2.588 39 Y HA 0.894 5.444 4.550 0.000 0.000 0.343 39 Y C -1.308 174.594 175.900 0.003 0.000 1.065 39 Y CA -1.449 56.672 58.100 0.036 0.000 1.038 39 Y CB 1.880 40.383 38.460 0.072 0.000 1.297 39 Y HN 0.519 nan 8.280 nan 0.000 0.467 40 D N 1.722 122.223 120.400 0.169 0.000 2.502 40 D HA 0.571 5.211 4.640 0.000 0.000 0.249 40 D C -1.411 174.937 176.300 0.080 0.000 1.092 40 D CA -0.347 53.678 54.000 0.040 0.000 0.839 40 D CB 2.146 42.959 40.800 0.022 0.000 1.264 40 D HN 0.830 nan 8.370 nan 0.000 0.511 41 V N 0.885 120.772 119.914 -0.046 0.000 2.789 41 V HA 0.754 4.874 4.120 0.000 0.000 0.311 41 V C -0.832 175.197 176.094 -0.109 0.000 1.073 41 V CA -0.846 61.382 62.300 -0.120 0.000 0.921 41 V CB 1.748 33.472 31.823 -0.166 0.000 1.009 41 V HN 0.250 nan 8.190 nan 0.000 0.426 42 V N 4.661 124.512 119.914 -0.105 0.000 2.409 42 V HA 0.560 4.680 4.120 0.000 0.000 0.291 42 V C -0.780 175.238 176.094 -0.127 0.000 1.020 42 V CA -0.177 62.153 62.300 0.049 0.000 0.848 42 V CB 1.339 33.293 31.823 0.217 0.000 0.990 42 V HN 0.776 nan 8.190 nan 0.000 0.430 43 F N 2.955 122.974 119.950 0.114 0.000 2.404 43 F HA 0.495 5.023 4.527 0.000 0.000 0.354 43 F C 0.868 176.724 175.800 0.093 0.000 1.122 43 F CA -0.628 57.409 58.000 0.063 0.000 1.080 43 F CB 1.112 40.210 39.000 0.162 0.000 1.131 43 F HN 0.411 nan 8.300 nan 0.000 0.471 44 E N 3.705 124.011 120.200 0.178 0.000 2.392 44 E HA 0.178 4.529 4.350 0.000 0.000 0.256 44 E C -2.337 174.371 176.600 0.179 0.000 1.145 44 E CA -2.089 54.415 56.400 0.173 0.000 0.929 44 E CB 0.018 29.788 29.700 0.117 0.000 0.998 44 E HN 0.217 nan 8.360 nan 0.000 0.442 45 P HA -0.024 nan 4.420 nan 0.000 0.264 45 P C 0.698 178.072 177.300 0.123 0.000 1.183 45 P CA 1.326 64.527 63.100 0.168 0.000 0.763 45 P CB 0.301 32.086 31.700 0.143 0.000 0.807 46 G N 1.648 110.539 108.800 0.150 0.000 2.234 46 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 46 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 46 G C 0.439 175.201 174.900 -0.230 0.000 0.987 46 G CA 0.106 45.176 45.100 -0.051 0.000 0.625 46 G HN 0.869 nan 8.290 nan 0.000 0.532 47 A N 0.623 123.440 122.820 -0.005 0.000 2.340 47 A HA 0.844 5.164 4.320 0.000 0.000 0.268 47 A C 0.671 178.360 177.584 0.175 0.000 1.100 47 A CA 0.827 52.901 52.037 0.063 0.000 0.803 47 A CB 0.573 19.661 19.000 0.147 0.000 1.043 47 A HN 1.544 nan 8.150 nan 0.000 0.488 48 R N 0.518 121.135 120.500 0.194 0.000 2.712 48 R HA 0.445 4.785 4.340 0.000 0.000 0.272 48 R C -0.682 175.832 176.300 0.356 0.000 1.032 48 R CA 0.082 56.304 56.100 0.203 0.000 0.874 48 R CB -0.263 30.033 30.300 -0.007 0.000 1.256 48 R HN 0.866 nan 8.270 nan 0.000 0.468 49 T N -1.391 113.386 114.554 0.372 0.000 2.856 49 T HA 0.237 4.587 4.350 0.000 0.000 0.306 49 T C 0.561 175.371 174.700 0.185 0.000 1.062 49 T CA -0.241 61.996 62.100 0.229 0.000 1.083 49 T CB 0.265 69.245 68.868 0.188 0.000 0.984 49 T HN 0.525 nan 8.240 nan 0.000 0.542 50 H N -0.418 118.689 119.070 0.061 0.000 2.730 50 H HA 0.124 4.681 4.556 0.000 0.000 0.376 50 H C -0.127 175.361 175.328 0.268 0.000 1.299 50 H CA -0.891 55.227 56.048 0.116 0.000 1.447 50 H CB 0.390 30.280 29.762 0.213 0.000 1.493 50 H HN 0.607 nan 8.280 nan 0.000 0.619 51 W N 2.335 123.846 121.300 0.351 0.000 2.223 51 W HA 0.036 4.696 4.660 0.000 0.000 0.334 51 W C 0.715 177.386 176.519 0.253 0.000 1.334 51 W CA 0.647 58.155 57.345 0.271 0.000 1.246 51 W CB 0.172 29.721 29.460 0.149 0.000 1.184 51 W HN 0.582 nan 8.180 nan 0.000 0.563 52 H N -0.710 118.369 119.070 0.016 0.000 2.917 52 H HA 0.609 5.165 4.556 0.000 0.000 0.299 52 H C -1.185 173.956 175.328 -0.311 0.000 1.418 52 H CA -1.045 54.810 56.048 -0.323 0.000 1.138 52 H CB 0.823 29.978 29.762 -1.012 0.000 1.830 52 H HN 0.287 nan 8.280 nan 0.000 0.514 53 S N 0.326 115.825 115.700 -0.335 0.000 2.588 53 S HA 0.468 4.939 4.470 0.000 0.000 0.275 53 S C -1.360 173.101 174.600 -0.231 0.000 1.130 53 S CA -0.914 57.200 58.200 -0.144 0.000 0.855 53 S CB 2.581 65.774 63.200 -0.012 0.000 1.116 53 S HN 0.769 nan 8.310 nan 0.000 0.472 54 H N 0.828 119.914 119.070 0.026 0.000 2.505 54 H HA 0.342 4.898 4.556 0.000 0.000 0.338 54 H C -2.106 173.243 175.328 0.035 0.000 1.057 54 H CA -1.708 54.361 56.048 0.034 0.000 1.202 54 H CB 2.089 31.899 29.762 0.079 0.000 1.466 54 H HN 0.407 nan 8.280 nan 0.000 0.499 55 P HA -0.107 nan 4.420 nan 0.000 0.218 55 P C 1.424 178.785 177.300 0.102 0.000 1.148 55 P CA 1.208 64.362 63.100 0.091 0.000 0.822 55 P CB 0.268 32.011 31.700 0.072 0.000 0.784 56 G N -2.234 106.645 108.800 0.131 0.000 2.986 56 G HA2 0.439 4.399 3.960 0.000 0.000 0.213 56 G HA3 0.439 4.399 3.960 0.000 0.000 0.213 56 G C 0.585 175.527 174.900 0.069 0.000 1.156 56 G CA 0.371 45.529 45.100 0.097 0.000 0.763 56 G HN 0.571 nan 8.290 nan 0.000 0.547 57 G N -0.999 107.854 108.800 0.089 0.000 2.710 57 G HA2 0.095 4.055 3.960 0.000 0.000 0.668 57 G HA3 0.095 4.055 3.960 0.000 0.000 0.668 57 G C -0.846 174.018 174.900 -0.060 0.000 1.320 57 G CA -0.055 45.060 45.100 0.025 0.000 0.860 57 G HN 0.776 nan 8.290 nan 0.000 0.538 58 Q N -1.303 118.428 119.800 -0.115 0.000 2.391 58 Q HA 0.690 5.030 4.340 0.000 0.000 0.279 58 Q C -1.443 174.449 176.000 -0.181 0.000 1.028 58 Q CA -0.983 54.717 55.803 -0.173 0.000 0.836 58 Q CB 1.913 30.526 28.738 -0.209 0.000 1.414 58 Q HN 0.805 nan 8.270 nan 0.000 0.397 59 I N 3.810 124.278 120.570 -0.170 0.000 2.436 59 I HA 0.392 4.562 4.170 0.000 0.000 0.289 59 I C -0.873 175.117 176.117 -0.212 0.000 1.010 59 I CA -0.671 60.513 61.300 -0.193 0.000 1.098 59 I CB 1.598 39.511 38.000 -0.145 0.000 1.266 59 I HN 0.452 nan 8.210 nan 0.000 0.434 60 L N 6.996 128.051 121.223 -0.281 0.000 2.317 60 L HA 0.632 4.973 4.340 0.000 0.000 0.281 60 L C -0.640 176.110 176.870 -0.199 0.000 1.024 60 L CA -0.714 53.953 54.840 -0.288 0.000 0.810 60 L CB 1.778 43.507 42.059 -0.551 0.000 1.240 60 L HN 0.460 nan 8.230 nan 0.000 0.427 61 I N 3.164 123.682 120.570 -0.085 0.000 2.448 61 I HA 0.271 4.442 4.170 0.000 0.000 0.281 61 I C -0.397 175.736 176.117 0.026 0.000 1.027 61 I CA -0.701 60.567 61.300 -0.052 0.000 1.111 61 I CB 2.054 40.025 38.000 -0.049 0.000 1.236 61 I HN 0.224 nan 8.210 nan 0.000 0.452 62 V N 5.129 125.047 119.914 0.006 0.000 2.488 62 V HA 0.129 4.250 4.120 0.000 0.000 0.277 62 V C 1.256 177.382 176.094 0.053 0.000 1.046 62 V CA 0.170 62.511 62.300 0.067 0.000 0.986 62 V CB 1.111 32.945 31.823 0.019 0.000 0.989 62 V HN 0.932 nan 8.190 nan 0.000 0.475 63 T N 1.866 116.469 114.554 0.082 0.000 2.969 63 T HA 0.278 4.628 4.350 0.000 0.000 0.250 63 T C 0.579 175.310 174.700 0.053 0.000 1.021 63 T CA -0.137 61.993 62.100 0.051 0.000 1.003 63 T CB 0.356 69.251 68.868 0.045 0.000 1.040 63 T HN 0.545 nan 8.240 nan 0.000 0.492 64 R N -0.386 120.161 120.500 0.077 0.000 2.629 64 R HA 0.515 4.855 4.340 0.000 0.000 0.266 64 R C -0.045 176.310 176.300 0.091 0.000 1.051 64 R CA 0.341 56.484 56.100 0.072 0.000 0.895 64 R CB 1.112 31.455 30.300 0.071 0.000 1.246 64 R HN 0.488 nan 8.270 nan 0.000 0.459 65 G N 2.590 111.433 108.800 0.072 0.000 2.527 65 G HA2 -0.192 3.768 3.960 0.000 0.000 0.227 65 G HA3 -0.192 3.768 3.960 0.000 0.000 0.227 65 G C -1.372 173.564 174.900 0.059 0.000 1.291 65 G CA 0.069 45.218 45.100 0.082 0.000 0.904 65 G HN 0.687 nan 8.290 nan 0.000 0.577 66 K N -0.140 120.303 120.400 0.072 0.000 2.513 66 K HA 0.659 4.979 4.320 0.000 0.000 0.251 66 K C 0.133 176.759 176.600 0.043 0.000 0.939 66 K CA 0.008 56.303 56.287 0.015 0.000 0.793 66 K CB 1.368 33.873 32.500 0.008 0.000 1.241 66 K HN 1.672 nan 8.250 nan 0.000 0.431 67 G N 2.094 110.849 108.800 -0.076 0.000 2.782 67 G HA2 0.681 4.641 3.960 0.000 0.000 0.304 67 G HA3 0.681 4.641 3.960 0.000 0.000 0.304 67 G C -1.880 172.819 174.900 -0.335 0.000 1.315 67 G CA -0.684 44.416 45.100 0.000 0.000 0.791 67 G HN 0.359 nan 8.290 nan 0.000 0.519 68 F N -0.705 119.253 119.950 0.013 0.000 2.578 68 F HA 0.602 5.129 4.527 0.000 0.000 0.311 68 F C -1.056 174.593 175.800 -0.252 0.000 1.094 68 F CA -0.731 57.202 58.000 -0.112 0.000 0.923 68 F CB 2.678 41.612 39.000 -0.110 0.000 1.230 68 F HN 0.524 nan 8.300 nan 0.000 0.450 69 Y N 2.774 122.913 120.300 -0.268 0.000 2.391 69 Y HA 0.604 5.154 4.550 0.000 0.000 0.341 69 Y C -1.258 174.357 175.900 -0.475 0.000 0.965 69 Y CA -0.787 57.086 58.100 -0.379 0.000 1.067 69 Y CB 1.704 40.027 38.460 -0.229 0.000 1.199 69 Y HN 0.670 nan 8.280 nan 0.000 0.450 70 Q N 4.573 123.592 119.800 -1.302 0.000 2.271 70 Q HA 0.368 4.708 4.340 0.000 0.000 0.268 70 Q C -1.618 173.971 176.000 -0.685 0.000 1.021 70 Q CA -0.694 54.548 55.803 -0.935 0.000 0.802 70 Q CB 1.806 30.101 28.738 -0.738 0.000 1.282 70 Q HN 0.836 nan 8.270 nan 0.000 0.431 71 E N 2.149 122.116 120.200 -0.387 0.000 2.277 71 E HA 0.284 4.634 4.350 0.000 0.000 0.274 71 E C -0.667 176.059 176.600 0.209 0.000 1.022 71 E CA -0.724 55.655 56.400 -0.036 0.000 0.853 71 E CB 1.298 30.965 29.700 -0.055 0.000 1.086 71 E HN 0.350 nan 8.360 nan 0.000 0.397 72 R N 0.683 121.332 120.500 0.249 0.000 2.538 72 R HA 0.003 4.343 4.340 0.000 0.000 0.282 72 R C 0.824 177.128 176.300 0.007 0.000 1.009 72 R CA 1.336 57.444 56.100 0.013 0.000 1.063 72 R CB -0.024 30.111 30.300 -0.275 0.000 0.945 72 R HN 0.896 nan 8.270 nan 0.000 0.414 73 G N 2.820 111.628 108.800 0.014 0.000 2.189 73 G HA2 -0.313 3.648 3.960 0.000 0.000 0.267 73 G HA3 -0.313 3.648 3.960 0.000 0.000 0.267 73 G C -0.165 174.760 174.900 0.042 0.000 0.975 73 G CA 0.553 45.663 45.100 0.017 0.000 0.644 73 G HN 0.538 nan 8.290 nan 0.000 0.537 74 K N 0.236 120.674 120.400 0.064 0.000 2.281 74 K HA 0.522 4.842 4.320 0.000 0.000 0.242 74 K C -2.738 173.891 176.600 0.048 0.000 0.971 74 K CA -2.146 54.166 56.287 0.041 0.000 0.834 74 K CB 1.925 34.436 32.500 0.019 0.000 1.181 74 K HN -0.081 nan 8.250 nan 0.000 0.435 75 P HA 0.003 nan 4.420 nan 0.000 0.268 75 P C -0.956 176.356 177.300 0.021 0.000 1.205 75 P CA -0.077 63.048 63.100 0.041 0.000 0.771 75 P CB 0.555 32.277 31.700 0.036 0.000 0.858 76 A N 3.502 126.344 122.820 0.037 0.000 2.445 76 A HA 0.216 4.536 4.320 0.000 0.000 0.242 76 A C 0.416 178.039 177.584 0.064 0.000 1.075 76 A CA -0.060 51.986 52.037 0.014 0.000 0.777 76 A CB -0.113 18.939 19.000 0.088 0.000 1.013 76 A HN 0.599 nan 8.150 nan 0.000 0.493 77 R N 2.120 122.643 120.500 0.038 0.000 2.393 77 R HA 0.553 4.893 4.340 0.000 0.000 0.310 77 R C -1.060 175.202 176.300 -0.063 0.000 0.968 77 R CA -0.528 55.590 56.100 0.030 0.000 0.867 77 R CB 0.533 30.888 30.300 0.092 0.000 1.124 77 R HN 0.683 nan 8.270 nan 0.000 0.450 78 I N 5.687 126.156 120.570 -0.167 0.000 2.474 78 I HA 0.159 4.329 4.170 0.000 0.000 0.287 78 I C -0.194 175.750 176.117 -0.289 0.000 1.048 78 I CA -0.325 60.714 61.300 -0.436 0.000 1.383 78 I CB 1.008 38.780 38.000 -0.381 0.000 1.412 78 I HN 0.433 nan 8.210 nan 0.000 0.531 79 L N 7.370 128.396 121.223 -0.328 0.000 2.329 79 L HA 0.572 4.912 4.340 0.000 0.000 0.279 79 L C -0.352 176.431 176.870 -0.145 0.000 1.014 79 L CA -0.721 54.007 54.840 -0.186 0.000 0.814 79 L CB 1.539 43.514 42.059 -0.141 0.000 1.257 79 L HN 0.630 nan 8.230 nan 0.000 0.424 80 K N 1.068 121.412 120.400 -0.093 0.000 2.439 80 K HA 0.472 4.793 4.320 0.000 0.000 0.260 80 K C -1.008 175.574 176.600 -0.030 0.000 1.032 80 K CA -1.215 55.040 56.287 -0.053 0.000 0.882 80 K CB 1.677 34.145 32.500 -0.054 0.000 1.420 80 K HN 0.237 nan 8.250 nan 0.000 0.455 81 K N 0.043 120.438 120.400 -0.009 0.000 2.530 81 K HA -0.016 4.304 4.320 0.000 0.000 0.280 81 K C 0.569 177.159 176.600 -0.016 0.000 1.004 81 K CA 1.901 58.188 56.287 -0.001 0.000 1.071 81 K CB -0.398 32.105 32.500 0.006 0.000 0.876 81 K HN 0.873 nan 8.250 nan 0.000 0.487 82 G N 3.140 111.929 108.800 -0.017 0.000 2.213 82 G HA2 -0.209 3.752 3.960 0.000 0.000 0.236 82 G HA3 -0.209 3.752 3.960 0.000 0.000 0.236 82 G C -0.384 174.488 174.900 -0.046 0.000 0.991 82 G CA 0.152 45.235 45.100 -0.029 0.000 0.629 82 G HN 0.718 nan 8.290 nan 0.000 0.517 83 D N 0.428 120.793 120.400 -0.057 0.000 2.382 83 D HA 0.490 5.130 4.640 0.000 0.000 0.245 83 D C 0.340 176.577 176.300 -0.105 0.000 1.120 83 D CA 0.204 54.154 54.000 -0.084 0.000 0.890 83 D CB 1.802 42.542 40.800 -0.099 0.000 1.201 83 D HN 0.210 nan 8.370 nan 0.000 0.433 84 V N 2.619 122.460 119.914 -0.123 0.000 2.409 84 V HA 0.287 4.407 4.120 0.000 0.000 0.291 84 V C -0.044 175.927 176.094 -0.206 0.000 1.020 84 V CA -0.811 61.399 62.300 -0.149 0.000 0.848 84 V CB 1.928 33.681 31.823 -0.117 0.000 0.990 84 V HN 0.231 nan 8.190 nan 0.000 0.430 85 V N 4.497 124.237 119.914 -0.290 0.000 2.357 85 V HA 0.396 4.516 4.120 0.000 0.000 0.284 85 V C 0.062 175.926 176.094 -0.382 0.000 1.018 85 V CA -0.668 61.379 62.300 -0.422 0.000 0.841 85 V CB 1.491 32.896 31.823 -0.696 0.000 0.991 85 V HN 0.890 nan 8.190 nan 0.000 0.437 86 E N 5.327 125.343 120.200 -0.306 0.000 2.089 86 E HA 0.451 4.801 4.350 0.000 0.000 0.284 86 E C -0.857 175.595 176.600 -0.246 0.000 1.023 86 E CA -0.246 56.016 56.400 -0.230 0.000 0.819 86 E CB 1.529 31.141 29.700 -0.146 0.000 1.076 86 E HN 0.581 nan 8.360 nan 0.000 0.396 87 I N 5.851 126.268 120.570 -0.254 0.000 2.330 87 I HA 0.241 4.411 4.170 0.000 0.000 0.286 87 I C -2.223 173.828 176.117 -0.110 0.000 1.025 87 I CA -2.350 58.818 61.300 -0.221 0.000 1.197 87 I CB 0.830 38.600 38.000 -0.383 0.000 1.358 87 I HN 0.176 nan 8.210 nan 0.000 0.467 88 P HA 0.184 nan 4.420 nan 0.000 0.272 88 P C -2.488 174.820 177.300 0.015 0.000 1.230 88 P CA -1.362 61.728 63.100 -0.016 0.000 0.788 88 P CB -0.254 31.445 31.700 -0.001 0.000 0.949 89 P HA -0.122 nan 4.420 nan 0.000 0.259 89 P C 0.147 177.480 177.300 0.055 0.000 1.163 89 P CA 1.046 64.177 63.100 0.051 0.000 0.760 89 P CB -0.281 31.444 31.700 0.041 0.000 0.762 90 N N -0.762 117.981 118.700 0.073 0.000 2.936 90 N HA -0.147 4.593 4.740 0.000 0.000 0.236 90 N C -0.403 175.149 175.510 0.070 0.000 0.930 90 N CA 0.577 53.663 53.050 0.060 0.000 0.966 90 N CB -1.761 36.750 38.487 0.040 0.000 1.090 90 N HN 0.205 nan 8.380 nan 0.000 0.592 91 V N 2.074 122.043 119.914 0.091 0.000 2.521 91 V HA 0.103 4.224 4.120 0.000 0.000 0.286 91 V C 1.038 177.261 176.094 0.216 0.000 1.034 91 V CA -0.192 62.177 62.300 0.115 0.000 1.045 91 V CB 1.463 33.343 31.823 0.094 0.000 0.974 91 V HN -0.011 nan 8.190 nan 0.000 0.480 92 V N 7.216 127.232 119.914 0.171 0.000 2.488 92 V HA 0.397 4.517 4.120 0.000 0.000 0.277 92 V C 0.209 176.521 176.094 0.363 0.000 1.046 92 V CA -0.085 62.331 62.300 0.194 0.000 0.986 92 V CB 0.391 32.264 31.823 0.083 0.000 0.989 92 V HN 1.096 nan 8.190 nan 0.000 0.475 93 H N 3.723 122.950 119.070 0.260 0.000 2.948 93 H HA 0.525 5.081 4.556 0.000 0.000 0.315 93 H C -1.707 173.745 175.328 0.207 0.000 1.360 93 H CA -1.061 55.105 56.048 0.196 0.000 1.125 93 H CB 1.453 31.209 29.762 -0.010 0.000 1.844 93 H HN 0.690 nan 8.280 nan 0.000 0.529 94 W N 1.095 122.298 121.300 -0.162 0.000 3.029 94 W HA 0.612 5.273 4.660 0.000 0.000 0.339 94 W C -1.720 174.917 176.519 0.196 0.000 1.198 94 W CA -0.969 56.300 57.345 -0.127 0.000 1.148 94 W CB 1.096 30.242 29.460 -0.522 0.000 1.451 94 W HN 0.987 nan 8.180 nan 0.000 0.564 95 H N -0.410 118.921 119.070 0.436 0.000 3.008 95 H HA 0.894 5.450 4.556 0.000 0.000 0.354 95 H C -0.310 175.110 175.328 0.153 0.000 1.252 95 H CA -0.602 55.555 56.048 0.183 0.000 1.117 95 H CB 1.854 31.731 29.762 0.192 0.000 1.857 95 H HN 0.942 nan 8.280 nan 0.000 0.547 96 G N -0.687 108.092 108.800 -0.036 0.000 2.320 96 G HA2 0.514 4.474 3.960 0.000 0.000 0.296 96 G HA3 0.514 4.474 3.960 0.000 0.000 0.296 96 G C -1.394 173.499 174.900 -0.011 0.000 1.306 96 G CA -0.537 44.273 45.100 -0.484 0.000 0.836 96 G HN 0.930 nan 8.290 nan 0.000 0.517 97 A N -0.651 122.232 122.820 0.105 0.000 2.313 97 A HA 0.882 5.202 4.320 0.000 0.000 0.261 97 A C 1.069 178.958 177.584 0.508 0.000 1.090 97 A CA 0.785 53.007 52.037 0.309 0.000 0.807 97 A CB 0.239 19.433 19.000 0.323 0.000 1.055 97 A HN 2.415 nan 8.150 nan 0.000 0.492 98 A N 0.730 123.835 122.820 0.475 0.000 2.386 98 A HA 0.521 4.841 4.320 0.000 0.000 0.246 98 A C -1.540 176.292 177.584 0.415 0.000 1.089 98 A CA -0.877 51.490 52.037 0.551 0.000 0.790 98 A CB -0.466 18.784 19.000 0.417 0.000 1.042 98 A HN 0.551 nan 8.150 nan 0.000 0.497 99 P HA -0.045 nan 4.420 nan 0.000 0.226 99 P C -0.013 177.405 177.300 0.197 0.000 1.153 99 P CA 1.607 64.882 63.100 0.291 0.000 0.777 99 P CB 0.084 31.904 31.700 0.199 0.000 0.794 100 D N -2.237 118.273 120.400 0.183 0.000 2.636 100 D HA 0.166 4.806 4.640 0.000 0.000 0.270 100 D C -0.169 176.210 176.300 0.131 0.000 1.430 100 D CA -0.267 53.815 54.000 0.135 0.000 0.796 100 D CB 0.002 40.869 40.800 0.111 0.000 1.117 100 D HN 0.120 nan 8.370 nan 0.000 0.480 101 E N 0.689 120.985 120.200 0.159 0.000 2.378 101 E HA 0.144 4.495 4.350 0.000 0.000 0.283 101 E C -1.157 175.550 176.600 0.177 0.000 0.979 101 E CA -0.706 55.782 56.400 0.146 0.000 0.795 101 E CB 1.927 31.703 29.700 0.125 0.000 1.221 101 E HN 0.171 nan 8.360 nan 0.000 0.428 102 E N 3.669 123.970 120.200 0.168 0.000 2.392 102 E HA 0.288 4.638 4.350 0.000 0.000 0.259 102 E C -1.011 175.723 176.600 0.223 0.000 1.108 102 E CA -0.589 55.936 56.400 0.208 0.000 0.916 102 E CB 1.158 30.971 29.700 0.188 0.000 0.989 102 E HN 0.271 nan 8.360 nan 0.000 0.432 103 L N 2.751 124.158 121.223 0.306 0.000 2.362 103 L HA 0.417 4.758 4.340 0.000 0.000 0.275 103 L C -1.499 175.608 176.870 0.394 0.000 0.998 103 L CA -0.798 54.240 54.840 0.330 0.000 0.820 103 L CB 1.966 44.239 42.059 0.356 0.000 1.270 103 L HN 0.501 nan 8.230 nan 0.000 0.415 104 V N 4.728 124.820 119.914 0.295 0.000 2.540 104 V HA 0.675 4.795 4.120 0.000 0.000 0.302 104 V C -0.948 175.308 176.094 0.270 0.000 1.035 104 V CA -0.476 61.969 62.300 0.242 0.000 0.873 104 V CB 1.490 33.399 31.823 0.142 0.000 0.992 104 V HN 1.048 nan 8.190 nan 0.000 0.428 105 H N 2.292 121.485 119.070 0.206 0.000 3.037 105 H HA 0.736 5.292 4.556 0.000 0.000 0.355 105 H C -1.421 173.949 175.328 0.069 0.000 1.263 105 H CA -0.999 55.126 56.048 0.128 0.000 1.129 105 H CB 1.214 31.064 29.762 0.147 0.000 1.861 105 H HN 0.456 nan 8.280 nan 0.000 0.546 106 I N 1.698 122.304 120.570 0.060 0.000 2.428 106 I HA 0.496 4.666 4.170 0.000 0.000 0.289 106 I C 0.753 176.809 176.117 -0.101 0.000 1.019 106 I CA -0.047 61.192 61.300 -0.103 0.000 1.351 106 I CB 1.341 39.288 38.000 -0.088 0.000 1.412 106 I HN 0.836 nan 8.210 nan 0.000 0.513 107 G N 6.647 115.015 108.800 -0.721 0.000 2.513 107 G HA2 0.746 4.706 3.960 0.000 0.000 0.317 107 G HA3 0.746 4.706 3.960 0.000 0.000 0.317 107 G C -0.927 173.546 174.900 -0.711 0.000 1.277 107 G CA -0.440 44.083 45.100 -0.962 0.000 0.955 107 G HN 0.479 nan 8.290 nan 0.000 0.484 108 I N 1.566 121.964 120.570 -0.287 0.000 2.411 108 I HA 0.227 4.397 4.170 0.000 0.000 0.284 108 I C 0.071 176.152 176.117 -0.061 0.000 1.012 108 I CA -0.542 60.675 61.300 -0.139 0.000 1.119 108 I CB 2.049 39.979 38.000 -0.116 0.000 1.261 108 I HN 0.252 nan 8.210 nan 0.000 0.448 109 S N 4.248 119.960 115.700 0.020 0.000 2.439 109 S HA 0.328 4.798 4.470 0.000 0.000 0.282 109 S C 0.349 174.958 174.600 0.016 0.000 1.170 109 S CA -0.639 57.549 58.200 -0.020 0.000 1.054 109 S CB 0.676 63.913 63.200 0.063 0.000 0.956 109 S HN 0.719 nan 8.310 nan 0.000 0.490 110 T N 1.089 115.642 114.554 -0.003 0.000 2.928 110 T HA 0.451 4.802 4.350 0.000 0.000 0.284 110 T C -0.183 174.554 174.700 0.062 0.000 1.008 110 T CA -0.995 61.121 62.100 0.026 0.000 1.057 110 T CB 0.498 69.367 68.868 0.001 0.000 1.018 110 T HN 0.618 nan 8.240 nan 0.000 0.493 111 Q N 0.148 119.993 119.800 0.075 0.000 2.439 111 Q HA -0.160 4.180 4.340 0.000 0.000 0.325 111 Q C 0.970 177.047 176.000 0.129 0.000 1.372 111 Q CA 0.225 56.085 55.803 0.095 0.000 0.909 111 Q CB -1.903 26.881 28.738 0.076 0.000 1.167 111 Q HN 0.638 nan 8.270 nan 0.000 0.418 112 V N -0.335 119.662 119.914 0.139 0.000 2.469 112 V HA -0.287 3.833 4.120 0.000 0.000 0.251 112 V C 2.203 178.385 176.094 0.146 0.000 1.064 112 V CA 2.255 64.642 62.300 0.145 0.000 1.066 112 V CB -0.550 31.358 31.823 0.141 0.000 0.667 112 V HN 0.697 nan 8.190 nan 0.000 0.461 113 H N 0.008 119.120 119.070 0.070 0.000 2.489 113 H HA -0.075 4.481 4.556 0.000 0.000 0.293 113 H C 2.003 177.364 175.328 0.054 0.000 1.066 113 H CA 1.249 57.331 56.048 0.057 0.000 1.305 113 H CB 0.038 29.828 29.762 0.045 0.000 1.386 113 H HN 0.385 nan 8.280 nan 0.000 0.551 114 L N -0.247 121.090 121.223 0.190 0.000 2.465 114 L HA 0.068 4.408 4.340 0.000 0.000 0.224 114 L C 1.074 177.986 176.870 0.069 0.000 1.145 114 L CA 0.581 55.504 54.840 0.137 0.000 0.834 114 L CB -0.083 42.048 42.059 0.120 0.000 0.944 114 L HN 0.420 nan 8.230 nan 0.000 0.451 115 G N -0.603 108.228 108.800 0.052 0.000 2.334 115 G HA2 0.013 3.973 3.960 0.000 0.000 0.566 115 G HA3 0.013 3.973 3.960 0.000 0.000 0.566 115 G C -3.067 171.869 174.900 0.060 0.000 1.413 115 G CA -1.027 44.091 45.100 0.031 0.000 0.993 115 G HN -0.201 nan 8.290 nan 0.000 0.642 116 P HA 0.551 nan 4.420 nan 0.000 0.276 116 P C 0.416 177.697 177.300 -0.031 0.000 1.261 116 P CA 0.352 63.483 63.100 0.051 0.000 0.800 116 P CB 0.754 32.487 31.700 0.055 0.000 1.066 117 A N 0.484 123.218 122.820 -0.143 0.000 2.483 117 A HA 0.082 4.402 4.320 0.000 0.000 0.238 117 A C 0.358 177.726 177.584 -0.360 0.000 1.070 117 A CA -0.032 51.688 52.037 -0.529 0.000 0.770 117 A CB -0.543 17.920 19.000 -0.894 0.000 1.008 117 A HN 0.627 nan 8.150 nan 0.000 0.497 118 E N 1.517 121.485 120.200 -0.387 0.000 2.113 118 E HA 0.361 4.712 4.350 0.000 0.000 0.273 118 E C -1.562 174.891 176.600 -0.246 0.000 0.924 118 E CA -0.364 55.928 56.400 -0.180 0.000 0.764 118 E CB 0.570 30.221 29.700 -0.083 0.000 1.104 118 E HN 0.609 nan 8.360 nan 0.000 0.406 119 W N 5.387 126.742 121.300 0.092 0.000 2.390 119 W HA 0.375 5.035 4.660 0.000 0.000 0.312 119 W C -0.173 176.435 176.519 0.148 0.000 1.123 119 W CA -0.523 56.911 57.345 0.148 0.000 1.202 119 W CB 0.748 30.327 29.460 0.200 0.000 1.251 119 W HN 0.443 nan 8.180 nan 0.000 0.511 120 L N 1.999 123.463 121.223 0.401 0.000 2.777 120 L HA 0.807 5.147 4.340 0.000 0.000 0.241 120 L C 1.189 178.221 176.870 0.271 0.000 1.854 120 L CA -1.333 53.667 54.840 0.266 0.000 2.070 120 L CB -0.549 41.628 42.059 0.196 0.000 2.441 120 L HN 0.436 nan 8.230 nan 0.000 0.587 121 G N -0.444 108.469 108.800 0.189 0.000 2.634 121 G HA2 0.310 4.270 3.960 0.000 0.000 0.255 121 G HA3 0.310 4.270 3.960 0.000 0.000 0.255 121 G C -0.349 174.570 174.900 0.032 0.000 1.205 121 G CA -0.303 44.843 45.100 0.077 0.000 0.884 121 G HN 0.379 nan 8.290 nan 0.000 0.549 122 S N -1.517 113.984 115.700 -0.332 0.000 2.584 122 S HA 0.190 4.660 4.470 0.000 0.000 0.270 122 S C 0.450 174.983 174.600 -0.112 0.000 1.346 122 S CA -0.493 57.426 58.200 -0.468 0.000 1.018 122 S CB 1.291 64.202 63.200 -0.482 0.000 0.899 122 S HN 0.424 nan 8.310 nan 0.000 0.542 123 V N 3.422 123.159 119.914 -0.295 0.000 2.455 123 V HA 0.210 4.330 4.120 0.000 0.000 0.273 123 V C 1.042 176.981 176.094 -0.258 0.000 1.045 123 V CA -0.609 61.440 62.300 -0.419 0.000 0.976 123 V CB 0.379 31.534 31.823 -1.114 0.000 0.993 123 V HN 1.056 nan 8.190 nan 0.000 0.475 124 T N 1.561 116.060 114.554 -0.091 0.000 2.860 124 T HA 0.349 4.699 4.350 0.000 0.000 0.299 124 T C 1.475 176.130 174.700 -0.074 0.000 1.045 124 T CA 0.188 62.247 62.100 -0.069 0.000 1.071 124 T CB 1.145 70.009 68.868 -0.007 0.000 0.985 124 T HN 0.835 nan 8.240 nan 0.000 0.537 125 E N 0.642 120.806 120.200 -0.059 0.000 2.130 125 E HA -0.177 4.173 4.350 0.000 0.000 0.196 125 E C 2.111 178.721 176.600 0.017 0.000 0.998 125 E CA 2.095 58.482 56.400 -0.022 0.000 0.806 125 E CB -1.410 28.275 29.700 -0.024 0.000 0.738 125 E HN 0.881 nan 8.360 nan 0.000 0.459 126 E N 0.165 120.368 120.200 0.006 0.000 2.046 126 E HA -0.115 4.235 4.350 0.000 0.000 0.190 126 E C 2.145 178.760 176.600 0.024 0.000 0.982 126 E CA 0.918 57.326 56.400 0.014 0.000 0.800 126 E CB -0.424 29.284 29.700 0.013 0.000 0.756 126 E HN 0.876 nan 8.360 nan 0.000 0.449 127 E N -0.478 119.744 120.200 0.036 0.000 2.077 127 E HA -0.174 4.176 4.350 0.000 0.000 0.193 127 E C 1.992 178.604 176.600 0.020 0.000 0.989 127 E CA 1.387 57.830 56.400 0.071 0.000 0.800 127 E CB -0.283 29.500 29.700 0.138 0.000 0.746 127 E HN 0.489 nan 8.360 nan 0.000 0.452 128 Y N 1.535 121.714 120.300 -0.201 0.000 2.200 128 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 128 Y C 2.422 178.227 175.900 -0.159 0.000 1.137 128 Y CA 1.637 59.572 58.100 -0.276 0.000 1.163 128 Y CB 0.004 38.244 38.460 -0.367 0.000 0.988 128 Y HN -0.187 nan 8.280 nan 0.000 0.518 129 R N 0.625 121.075 120.500 -0.082 0.000 2.073 129 R HA -0.198 4.142 4.340 0.000 0.000 0.234 129 R C 2.503 178.712 176.300 -0.153 0.000 1.134 129 R CA 2.387 58.409 56.100 -0.130 0.000 0.952 129 R CB -0.414 29.870 30.300 -0.026 0.000 0.850 129 R HN 0.331 nan 8.270 nan 0.000 0.433 130 K N 0.207 120.560 120.400 -0.078 0.000 2.097 130 K HA -0.022 4.298 4.320 0.000 0.000 0.206 130 K C 2.025 178.583 176.600 -0.069 0.000 1.049 130 K CA 1.562 57.822 56.287 -0.046 0.000 0.933 130 K CB -0.975 31.528 32.500 0.006 0.000 0.717 130 K HN 0.506 nan 8.250 nan 0.000 0.442 131 A N 0.922 123.685 122.820 -0.096 0.000 1.969 131 A HA -0.069 4.251 4.320 0.000 0.000 0.218 131 A C 2.502 179.860 177.584 -0.376 0.000 1.169 131 A CA 2.614 54.583 52.037 -0.114 0.000 0.635 131 A CB -0.464 18.587 19.000 0.084 0.000 0.810 131 A HN 0.735 nan 8.150 nan 0.000 0.445 132 T N -3.605 110.589 114.554 -0.600 0.000 2.987 132 T HA 0.188 4.538 4.350 0.000 0.000 0.248 132 T C 0.649 175.147 174.700 -0.336 0.000 0.997 132 T CA 0.307 61.885 62.100 -0.870 0.000 1.013 132 T CB -0.320 67.736 68.868 -1.354 0.000 1.077 132 T HN 0.401 nan 8.240 nan 0.000 0.483 133 E N 1.292 121.350 120.200 -0.238 0.000 2.415 133 E HA 0.370 4.721 4.350 0.000 0.000 0.263 133 E C 1.201 177.782 176.600 -0.032 0.000 0.995 133 E CA 0.847 57.186 56.400 -0.102 0.000 0.915 133 E CB -0.190 29.466 29.700 -0.073 0.000 0.951 133 E HN 0.617 nan 8.360 nan 0.000 0.449 134 G N 2.043 110.846 108.800 0.006 0.000 2.168 134 G HA2 -0.340 3.620 3.960 0.000 0.000 0.263 134 G HA3 -0.340 3.620 3.960 0.000 0.000 0.263 134 G C 0.266 175.202 174.900 0.060 0.000 0.977 134 G CA 0.743 45.861 45.100 0.031 0.000 0.659 134 G HN 0.781 nan 8.290 nan 0.000 0.533 135 K N 0.000 120.461 120.400 0.102 0.000 2.780 135 K HA 0.000 4.320 4.320 0.000 0.000 0.191 135 K CA 0.000 56.389 56.287 0.169 0.000 0.838 135 K CB 0.000 32.683 32.500 0.305 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543