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 3pyv_1_G DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVR 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.294 177.300 -0.010 0.000 1.155 12 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 12 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 13 K N -0.073 120.320 120.400 -0.012 0.000 2.211 13 K HA 0.569 4.889 4.320 -0.000 0.000 0.237 13 K C 0.897 177.488 176.600 -0.015 0.000 1.002 13 K CA 0.179 56.459 56.287 -0.012 0.000 0.885 13 K CB 1.286 33.779 32.500 -0.010 0.000 1.136 13 K HN 0.159 nan 8.250 nan 0.000 0.448 14 G N 0.087 108.879 108.800 -0.013 0.000 2.168 14 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.263 14 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.263 14 G C 0.327 175.218 174.900 -0.015 0.000 0.977 14 G CA 0.835 45.927 45.100 -0.014 0.000 0.659 14 G HN 0.475 nan 8.290 nan 0.000 0.533 15 V N -3.993 115.913 119.914 -0.014 0.000 4.735 15 V HA 0.939 5.059 4.120 -0.000 0.000 0.274 15 V C 0.972 177.059 176.094 -0.012 0.000 1.331 15 V CA 0.483 62.774 62.300 -0.015 0.000 0.760 15 V CB 1.333 33.147 31.823 -0.015 0.000 1.280 15 V HN 0.589 nan 8.190 nan 0.000 0.416 16 S N -0.383 115.310 115.700 -0.011 0.000 2.584 16 S HA 0.341 4.811 4.470 -0.000 0.000 0.189 16 S C -0.672 173.923 174.600 -0.008 0.000 0.869 16 S CA -0.349 57.846 58.200 -0.009 0.000 1.097 16 S CB 0.511 63.706 63.200 -0.009 0.000 1.677 16 S HN 0.674 nan 8.310 nan 0.000 0.460 17 V N 2.433 122.342 119.914 -0.008 0.000 2.572 17 V HA 0.320 4.440 4.120 -0.000 0.000 0.291 17 V C 0.262 176.351 176.094 -0.008 0.000 1.039 17 V CA 0.133 62.428 62.300 -0.008 0.000 1.055 17 V CB 0.679 32.496 31.823 -0.009 0.000 0.969 17 V HN 0.547 nan 8.190 nan 0.000 0.482 18 E N 3.463 123.659 120.200 -0.008 0.000 2.316 18 E HA 0.411 4.761 4.350 -0.000 0.000 0.254 18 E C -0.841 175.754 176.600 -0.008 0.000 0.902 18 E CA -0.633 55.763 56.400 -0.007 0.000 0.801 18 E CB 1.972 31.668 29.700 -0.007 0.000 1.270 18 E HN 0.446 nan 8.360 nan 0.000 0.414 19 V N 1.400 121.309 119.914 -0.008 0.000 3.681 19 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 19 V C 0.595 176.684 176.094 -0.009 0.000 1.097 19 V CA 0.211 62.505 62.300 -0.010 0.000 1.125 19 V CB 0.839 32.656 31.823 -0.010 0.000 1.140 19 V HN 0.882 nan 8.190 nan 0.000 0.476 20 A N 0.877 123.691 122.820 -0.009 0.000 2.490 20 A HA 0.639 4.959 4.320 -0.000 0.000 0.292 20 A C -2.626 174.952 177.584 -0.009 0.000 1.047 20 A CA -0.601 51.431 52.037 -0.008 0.000 0.632 20 A CB 0.077 19.073 19.000 -0.008 0.000 1.323 20 A HN 0.527 nan 8.150 nan 0.000 0.448 21 P HA -0.025 nan 4.420 nan 0.000 0.199 21 P C 1.498 178.792 177.300 -0.011 0.000 1.085 21 P CA 2.271 65.367 63.100 -0.008 0.000 0.924 21 P CB 0.043 31.740 31.700 -0.005 0.000 0.736 22 G N -1.534 107.260 108.800 -0.010 0.000 2.880 22 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.209 22 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.209 22 G C 0.602 175.494 174.900 -0.014 0.000 1.157 22 G CA -0.022 45.071 45.100 -0.012 0.000 0.779 22 G HN 0.259 nan 8.290 nan 0.000 0.539 23 R N -1.075 119.418 120.500 -0.012 0.000 2.922 23 R HA 0.742 5.082 4.340 -0.000 0.000 0.256 23 R C -2.119 174.173 176.300 -0.013 0.000 1.138 23 R CA -0.890 55.202 56.100 -0.013 0.000 0.995 23 R CB 1.156 31.451 30.300 -0.010 0.000 1.226 23 R HN -0.084 nan 8.270 nan 0.000 0.481 24 V N 1.323 121.229 119.914 -0.012 0.000 2.612 24 V HA 0.328 4.448 4.120 -0.000 0.000 0.301 24 V C -0.788 175.301 176.094 -0.009 0.000 1.059 24 V CA -0.960 61.333 62.300 -0.012 0.000 0.886 24 V CB 2.140 33.954 31.823 -0.015 0.000 1.007 24 V HN 0.642 nan 8.190 nan 0.000 0.426 25 K N 4.013 124.408 120.400 -0.007 0.000 2.276 25 K HA 0.601 4.921 4.320 -0.000 0.000 0.285 25 K C -0.798 175.799 176.600 -0.006 0.000 1.062 25 K CA -0.351 55.932 56.287 -0.006 0.000 0.918 25 K CB 1.606 34.103 32.500 -0.006 0.000 1.055 25 K HN 0.373 nan 8.250 nan 0.000 0.477 26 V N 4.727 124.638 119.914 -0.004 0.000 2.326 26 V HA 0.191 4.311 4.120 -0.000 0.000 0.281 26 V C -0.430 175.661 176.094 -0.004 0.000 1.015 26 V CA -0.784 61.514 62.300 -0.004 0.000 0.823 26 V CB 0.867 32.690 31.823 0.000 0.000 1.009 26 V HN 0.672 nan 8.190 nan 0.000 0.436 27 K N 3.200 123.595 120.400 -0.007 0.000 2.164 27 K HA 0.864 5.184 4.320 -0.000 0.000 0.258 27 K C 0.198 176.790 176.600 -0.012 0.000 0.951 27 K CA -0.523 55.759 56.287 -0.009 0.000 0.844 27 K CB 2.558 35.053 32.500 -0.008 0.000 1.099 27 K HN 0.788 nan 8.250 nan 0.000 0.435 28 G N 1.270 110.062 108.800 -0.015 0.000 2.663 28 G HA2 0.294 4.254 3.960 -0.000 0.000 0.299 28 G HA3 0.294 4.254 3.960 -0.000 0.000 0.299 28 G C -2.483 172.405 174.900 -0.020 0.000 1.372 28 G CA -0.908 44.180 45.100 -0.020 0.000 0.781 28 G HN 0.235 nan 8.290 nan 0.000 0.491 29 P HA -0.079 nan 4.420 nan 0.000 0.215 29 P C 1.800 179.086 177.300 -0.023 0.000 1.157 29 P CA 1.216 64.303 63.100 -0.022 0.000 0.874 29 P CB 0.234 31.918 31.700 -0.026 0.000 0.790 30 K N -0.684 119.700 120.400 -0.028 0.000 1.991 30 K HA 0.006 4.326 4.320 -0.000 0.000 0.212 30 K C 1.556 178.145 176.600 -0.019 0.000 1.049 30 K CA 1.897 58.167 56.287 -0.028 0.000 0.932 30 K CB -1.047 31.430 32.500 -0.038 0.000 0.717 30 K HN 0.351 nan 8.250 nan 0.000 0.441 31 G N -0.416 108.374 108.800 -0.016 0.000 2.435 31 G HA2 0.240 4.200 3.960 -0.000 0.000 0.296 31 G HA3 0.240 4.200 3.960 -0.000 0.000 0.296 31 G C -1.744 173.151 174.900 -0.008 0.000 1.240 31 G CA -0.617 44.477 45.100 -0.011 0.000 0.872 31 G HN 0.045 nan 8.290 nan 0.000 0.480 32 E N -0.293 119.904 120.200 -0.005 0.000 2.224 32 E HA 0.630 4.980 4.350 -0.000 0.000 0.265 32 E C -1.218 175.382 176.600 -0.000 0.000 0.878 32 E CA -0.552 55.845 56.400 -0.004 0.000 0.759 32 E CB 1.646 31.343 29.700 -0.005 0.000 1.164 32 E HN 0.348 nan 8.360 nan 0.000 0.414 33 L N 3.676 124.900 121.223 0.002 0.000 2.349 33 L HA 0.390 4.730 4.340 -0.000 0.000 0.278 33 L C -0.289 176.582 176.870 0.002 0.000 0.996 33 L CA -0.829 54.014 54.840 0.005 0.000 0.825 33 L CB 1.788 43.856 42.059 0.015 0.000 1.243 33 L HN 0.482 nan 8.230 nan 0.000 0.412 34 E N 3.251 123.451 120.200 -0.000 0.000 2.105 34 E HA 0.208 4.558 4.350 -0.000 0.000 0.285 34 E C -0.940 175.658 176.600 -0.003 0.000 1.055 34 E CA -0.201 56.197 56.400 -0.003 0.000 0.843 34 E CB 1.812 31.510 29.700 -0.004 0.000 1.067 34 E HN 0.211 nan 8.360 nan 0.000 0.398 35 V N 6.996 126.907 119.914 -0.005 0.000 2.235 35 V HA 0.181 4.301 4.120 -0.000 0.000 0.266 35 V C -2.241 173.846 176.094 -0.012 0.000 1.055 35 V CA -1.882 60.414 62.300 -0.007 0.000 0.844 35 V CB 0.905 32.725 31.823 -0.005 0.000 1.097 35 V HN 0.439 nan 8.190 nan 0.000 0.453 36 P HA 0.018 nan 4.420 nan 0.000 0.253 36 P C -0.129 177.160 177.300 -0.018 0.000 1.170 36 P CA 0.775 63.867 63.100 -0.013 0.000 0.806 36 P CB 0.260 31.954 31.700 -0.010 0.000 0.775 37 V N 2.181 122.082 119.914 -0.022 0.000 3.096 37 V HA 0.390 4.510 4.120 -0.000 0.000 0.319 37 V C 0.865 176.942 176.094 -0.029 0.000 1.082 37 V CA -0.858 61.424 62.300 -0.030 0.000 1.022 37 V CB 1.576 33.376 31.823 -0.037 0.000 1.103 37 V HN 0.375 nan 8.190 nan 0.000 0.455 38 S N 2.014 117.691 115.700 -0.038 0.000 2.573 38 S HA 0.177 4.647 4.470 -0.000 0.000 0.277 38 S C -1.080 173.498 174.600 -0.037 0.000 1.346 38 S CA -0.558 57.621 58.200 -0.036 0.000 1.034 38 S CB 0.825 63.996 63.200 -0.049 0.000 0.879 38 S HN 0.759 nan 8.310 nan 0.000 0.528 39 P HA -0.005 nan 4.420 nan 0.000 0.220 39 P C 0.737 178.019 177.300 -0.031 0.000 1.154 39 P CA 0.742 63.828 63.100 -0.023 0.000 0.830 39 P CB -0.125 31.568 31.700 -0.011 0.000 0.803 40 E N -1.107 119.068 120.200 -0.042 0.000 2.511 40 E HA 0.036 4.386 4.350 -0.000 0.000 0.196 40 E C 0.692 177.224 176.600 -0.113 0.000 1.066 40 E CA 0.100 56.464 56.400 -0.061 0.000 0.871 40 E CB -0.281 29.388 29.700 -0.052 0.000 0.863 40 E HN 0.120 nan 8.360 nan 0.000 0.520 41 M N 1.327 120.867 119.600 -0.101 0.000 2.283 41 M HA 0.293 4.773 4.480 -0.000 0.000 0.314 41 M C 0.270 176.540 176.300 -0.051 0.000 1.153 41 M CA -0.354 54.892 55.300 -0.090 0.000 1.084 41 M CB 0.935 33.477 32.600 -0.095 0.000 1.468 41 M HN -0.077 nan 8.290 nan 0.000 0.474 42 R N 1.800 122.281 120.500 -0.031 0.000 2.363 42 R HA 0.371 4.711 4.340 -0.000 0.000 0.297 42 R C -0.886 175.403 176.300 -0.018 0.000 1.208 42 R CA -0.475 55.616 56.100 -0.016 0.000 1.121 42 R CB 0.029 30.329 30.300 0.001 0.000 1.124 42 R HN 0.626 nan 8.270 nan 0.000 0.561 43 V N 0.578 120.475 119.914 -0.029 0.000 2.637 43 V HA 0.466 4.586 4.120 -0.000 0.000 0.296 43 V C 0.483 176.568 176.094 -0.015 0.000 1.046 43 V CA -0.366 61.917 62.300 -0.029 0.000 1.066 43 V CB 1.153 32.956 31.823 -0.034 0.000 0.968 43 V HN 0.205 nan 8.190 nan 0.000 0.483 44 V N 3.577 123.485 119.914 -0.011 0.000 3.145 44 V HA 0.671 4.791 4.120 -0.000 0.000 0.311 44 V C 0.390 176.481 176.094 -0.005 0.000 1.238 44 V CA -0.009 62.289 62.300 -0.004 0.000 1.066 44 V CB 2.030 33.855 31.823 0.002 0.000 1.144 44 V HN 1.231 nan 8.190 nan 0.000 0.465 45 V N -2.044 117.868 119.914 -0.002 0.000 2.864 45 V HA 0.431 4.551 4.120 -0.000 0.000 0.378 45 V C -0.112 175.981 176.094 -0.001 0.000 1.346 45 V CA -0.476 61.823 62.300 -0.003 0.000 1.328 45 V CB 0.372 32.193 31.823 -0.004 0.000 1.361 45 V HN 0.758 nan 8.190 nan 0.000 0.641 46 E N 2.135 122.335 120.200 0.001 0.000 2.585 46 E HA 0.129 4.479 4.350 -0.000 0.000 0.252 46 E C 0.711 177.312 176.600 0.000 0.000 0.981 46 E CA 0.856 57.257 56.400 0.002 0.000 0.943 46 E CB 0.482 30.184 29.700 0.004 0.000 0.923 46 E HN 0.823 nan 8.360 nan 0.000 0.486 47 E N 1.086 121.286 120.200 -0.000 0.000 3.374 47 E HA -0.274 4.076 4.350 -0.000 0.000 0.319 47 E C 0.953 177.551 176.600 -0.002 0.000 1.492 47 E CA 1.228 57.627 56.400 -0.001 0.000 1.899 47 E CB -1.147 28.553 29.700 -0.000 0.000 1.894 47 E HN 0.680 nan 8.360 nan 0.000 0.484 48 G N 0.586 109.385 108.800 -0.003 0.000 3.181 48 G HA2 0.344 4.304 3.960 -0.000 0.000 0.219 48 G HA3 0.344 4.304 3.960 -0.000 0.000 0.219 48 G C 0.253 175.151 174.900 -0.004 0.000 1.182 48 G CA 0.633 45.730 45.100 -0.004 0.000 0.791 48 G HN 0.412 nan 8.290 nan 0.000 0.537 49 V N -3.224 116.688 119.914 -0.003 0.000 3.184 49 V HA 0.877 4.997 4.120 -0.000 0.000 0.308 49 V C -0.872 175.220 176.094 -0.003 0.000 1.243 49 V CA -1.097 61.201 62.300 -0.003 0.000 1.058 49 V CB 2.088 33.911 31.823 -0.000 0.000 1.183 49 V HN -0.127 nan 8.190 nan 0.000 0.471 50 V N 0.900 120.812 119.914 -0.003 0.000 2.808 50 V HA 0.634 4.754 4.120 -0.000 0.000 0.308 50 V C -0.170 175.921 176.094 -0.004 0.000 1.099 50 V CA -0.581 61.715 62.300 -0.005 0.000 0.920 50 V CB 2.000 33.817 31.823 -0.011 0.000 1.014 50 V HN 1.020 nan 8.190 nan 0.000 0.425 51 R N 2.171 122.670 120.500 -0.002 0.000 2.810 51 R HA 0.915 5.255 4.340 -0.000 0.000 0.245 51 R C -1.516 174.778 176.300 -0.009 0.000 1.168 51 R CA -0.896 55.207 56.100 0.005 0.000 1.096 51 R CB 2.118 32.429 30.300 0.018 0.000 1.259 51 R HN 0.403 nan 8.270 nan 0.000 0.518 52 V N 1.601 121.516 119.914 0.002 0.000 2.663 52 V HA 0.145 4.265 4.120 -0.000 0.000 0.286 52 V C -1.266 174.887 176.094 0.098 0.000 1.085 52 V CA -0.540 61.742 62.300 -0.030 0.000 0.916 52 V CB 1.727 33.448 31.823 -0.170 0.000 1.039 52 V HN 0.706 nan 8.190 nan 0.000 0.453 53 E N 4.055 124.319 120.200 0.106 0.000 2.202 53 E HA 0.627 4.977 4.350 -0.000 0.000 0.272 53 E C -0.487 176.203 176.600 0.150 0.000 0.951 53 E CA -1.002 55.494 56.400 0.161 0.000 0.813 53 E CB 2.353 32.099 29.700 0.076 0.000 1.151 53 E HN 0.688 nan 8.360 nan 0.000 0.398 54 R N 2.005 122.586 120.500 0.134 0.000 2.393 54 R HA 0.357 4.697 4.340 -0.000 0.000 0.310 54 R C -2.024 174.317 176.300 0.069 0.000 0.968 54 R CA -1.628 54.530 56.100 0.097 0.000 0.867 54 R CB 0.760 31.116 30.300 0.093 0.000 1.124 54 R HN 0.227 nan 8.270 nan 0.000 0.450 55 P HA -0.162 nan 4.420 nan 0.000 0.229 55 P C -0.203 177.237 177.300 0.232 0.000 1.150 55 P CA 0.974 64.160 63.100 0.143 0.000 0.765 55 P CB 0.204 31.989 31.700 0.143 0.000 0.783 56 S N -2.083 113.803 115.700 0.309 0.000 2.715 56 S HA 0.280 4.750 4.470 -0.000 0.000 0.284 56 S C -1.061 173.595 174.600 0.092 0.000 1.216 56 S CA -0.589 57.697 58.200 0.143 0.000 0.970 56 S CB 0.453 63.653 63.200 -0.000 0.000 1.273 56 S HN -0.229 nan 8.310 nan 0.000 0.509 57 D N 0.793 121.198 120.400 0.008 0.000 2.599 57 D HA 0.336 4.976 4.640 -0.000 0.000 0.249 57 D C -0.717 175.567 176.300 -0.027 0.000 1.313 57 D CA -0.178 53.820 54.000 -0.004 0.000 0.815 57 D CB 0.482 41.273 40.800 -0.016 0.000 1.077 57 D HN 0.504 nan 8.370 nan 0.000 0.492 58 E N 0.392 120.543 120.200 -0.081 0.000 2.384 58 E HA 0.069 4.419 4.350 -0.000 0.000 0.266 58 E C 1.152 177.735 176.600 -0.028 0.000 1.012 58 E CA -0.227 56.113 56.400 -0.099 0.000 0.901 58 E CB 1.260 30.825 29.700 -0.224 0.000 0.967 58 E HN -0.097 nan 8.360 nan 0.000 0.435 59 R N 2.690 123.180 120.500 -0.017 0.000 2.196 59 R HA -0.274 4.066 4.340 -0.000 0.000 0.259 59 R C 1.944 178.267 176.300 0.038 0.000 1.154 59 R CA 2.108 58.213 56.100 0.009 0.000 0.976 59 R CB -0.139 30.163 30.300 0.002 0.000 0.888 59 R HN 0.471 nan 8.270 nan 0.000 0.453 60 R N -1.743 118.782 120.500 0.042 0.000 2.161 60 R HA 0.016 4.356 4.340 -0.000 0.000 0.213 60 R C 2.039 178.449 176.300 0.183 0.000 1.055 60 R CA 1.193 57.346 56.100 0.088 0.000 0.996 60 R CB -0.094 30.251 30.300 0.076 0.000 0.901 60 R HN 0.528 nan 8.270 nan 0.000 0.456 61 H N -0.326 118.760 119.070 0.027 0.000 2.389 61 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 61 H C 1.632 177.001 175.328 0.069 0.000 1.081 61 H CA 1.153 57.227 56.048 0.044 0.000 1.345 61 H CB 0.368 30.148 29.762 0.030 0.000 1.393 61 H HN 0.134 nan 8.280 nan 0.000 0.520 62 K N 0.468 120.967 120.400 0.164 0.000 1.973 62 K HA -0.112 4.208 4.320 -0.000 0.000 0.212 62 K C 2.490 179.163 176.600 0.122 0.000 1.047 62 K CA 1.272 57.624 56.287 0.108 0.000 0.937 62 K CB -0.136 32.395 32.500 0.051 0.000 0.721 62 K HN 0.042 nan 8.250 nan 0.000 0.440 63 S N 1.738 117.493 115.700 0.091 0.000 2.414 63 S HA -0.219 4.251 4.470 -0.000 0.000 0.238 63 S C 1.968 176.614 174.600 0.075 0.000 1.055 63 S CA 1.637 59.880 58.200 0.072 0.000 1.174 63 S CB -0.590 62.644 63.200 0.056 0.000 1.087 63 S HN 0.216 nan 8.310 nan 0.000 0.428 64 L N 0.592 121.862 121.223 0.078 0.000 2.189 64 L HA -0.200 4.140 4.340 -0.000 0.000 0.214 64 L C 2.495 179.383 176.870 0.031 0.000 1.097 64 L CA 1.347 56.212 54.840 0.042 0.000 0.764 64 L CB -0.626 41.448 42.059 0.025 0.000 0.900 64 L HN 0.502 nan 8.230 nan 0.000 0.436 65 H N 0.108 119.174 119.070 -0.007 0.000 2.300 65 H HA -0.141 4.415 4.556 -0.000 0.000 0.302 65 H C 2.037 177.361 175.328 -0.007 0.000 1.049 65 H CA 1.902 57.941 56.048 -0.014 0.000 1.254 65 H CB -0.261 29.501 29.762 -0.000 0.000 1.396 65 H HN 0.276 nan 8.280 nan 0.000 0.518 66 G N 1.582 110.457 108.800 0.125 0.000 2.556 66 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 66 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 66 G C 1.885 176.771 174.900 -0.025 0.000 1.156 66 G CA 1.214 46.345 45.100 0.053 0.000 0.766 66 G HN 0.448 nan 8.290 nan 0.000 0.583 67 L N 1.579 122.796 121.223 -0.011 0.000 2.129 67 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 67 L C 3.091 179.932 176.870 -0.047 0.000 1.087 67 L CA 3.009 57.837 54.840 -0.021 0.000 0.757 67 L CB -0.774 41.280 42.059 -0.009 0.000 0.896 67 L HN 0.442 nan 8.230 nan 0.000 0.434 68 T N -2.375 112.127 114.554 -0.086 0.000 2.809 68 T HA -0.183 4.167 4.350 -0.000 0.000 0.260 68 T C 1.946 176.581 174.700 -0.108 0.000 1.039 68 T CA 0.728 62.768 62.100 -0.100 0.000 1.141 68 T CB -0.672 68.117 68.868 -0.132 0.000 0.869 68 T HN 0.567 nan 8.240 nan 0.000 0.437 69 R N 1.370 121.774 120.500 -0.161 0.000 2.355 69 R HA -0.040 4.300 4.340 -0.000 0.000 0.219 69 R C 1.285 177.553 176.300 -0.054 0.000 1.107 69 R CA 1.494 57.518 56.100 -0.126 0.000 1.021 69 R CB -0.729 29.477 30.300 -0.158 0.000 0.852 69 R HN 0.401 nan 8.270 nan 0.000 0.475 70 T N 0.543 115.072 114.554 -0.041 0.000 3.087 70 T HA 0.113 4.463 4.350 -0.000 0.000 0.237 70 T C 1.546 176.240 174.700 -0.011 0.000 0.990 70 T CA -0.227 61.864 62.100 -0.015 0.000 1.160 70 T CB -0.003 68.860 68.868 -0.009 0.000 0.923 70 T HN -0.024 nan 8.240 nan 0.000 0.442 71 L N 1.976 123.186 121.223 -0.022 0.000 2.151 71 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 71 L C 2.082 178.946 176.870 -0.009 0.000 1.084 71 L CA 1.625 56.454 54.840 -0.018 0.000 0.764 71 L CB -1.046 40.996 42.059 -0.027 0.000 0.891 71 L HN 0.286 nan 8.230 nan 0.000 0.435 72 I N -0.837 119.723 120.570 -0.017 0.000 2.188 72 I HA -0.149 4.021 4.170 -0.000 0.000 0.237 72 I C 2.750 178.872 176.117 0.008 0.000 1.073 72 I CA 1.251 62.544 61.300 -0.011 0.000 1.359 72 I CB -1.756 36.227 38.000 -0.027 0.000 1.083 72 I HN 0.126 nan 8.210 nan 0.000 0.412 73 A N 1.793 124.617 122.820 0.007 0.000 1.915 73 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 73 A C 2.069 179.685 177.584 0.054 0.000 1.198 73 A CA 2.639 54.689 52.037 0.022 0.000 0.647 73 A CB -1.140 17.873 19.000 0.021 0.000 0.825 73 A HN 0.513 nan 8.150 nan 0.000 0.456 74 N N 0.260 119.005 118.700 0.075 0.000 2.104 74 N HA -0.103 4.637 4.740 -0.000 0.000 0.190 74 N C 1.770 177.384 175.510 0.174 0.000 1.024 74 N CA 1.758 54.902 53.050 0.156 0.000 0.853 74 N CB -0.631 37.906 38.487 0.084 0.000 1.008 74 N HN 0.536 nan 8.380 nan 0.000 0.424 75 A N 0.407 123.279 122.820 0.087 0.000 1.969 75 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 75 A C 2.405 180.013 177.584 0.041 0.000 1.169 75 A CA 1.021 53.098 52.037 0.066 0.000 0.635 75 A CB -0.670 18.349 19.000 0.030 0.000 0.810 75 A HN 0.093 nan 8.150 nan 0.000 0.445 76 V N 1.022 120.951 119.914 0.025 0.000 2.216 76 V HA -0.243 3.877 4.120 -0.000 0.000 0.242 76 V C 2.427 178.504 176.094 -0.029 0.000 1.042 76 V CA 2.162 64.461 62.300 -0.002 0.000 0.991 76 V CB -0.628 31.193 31.823 -0.003 0.000 0.633 76 V HN 0.490 nan 8.190 nan 0.000 0.449 77 K N 1.013 121.392 120.400 -0.035 0.000 2.286 77 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 77 K C 2.083 178.517 176.600 -0.277 0.000 1.045 77 K CA 1.455 57.660 56.287 -0.137 0.000 0.935 77 K CB -1.297 31.133 32.500 -0.116 0.000 0.737 77 K HN 0.574 nan 8.250 nan 0.000 0.460 78 G N 1.462 110.189 108.800 -0.122 0.000 2.432 78 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 78 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 78 G C 1.458 176.307 174.900 -0.084 0.000 1.135 78 G CA 1.036 46.094 45.100 -0.071 0.000 0.767 78 G HN 0.293 nan 8.290 nan 0.000 0.550 79 V N -2.357 117.519 119.914 -0.064 0.000 3.621 79 V HA 0.317 4.437 4.120 -0.000 0.000 0.285 79 V C 1.818 177.868 176.094 -0.074 0.000 1.346 79 V CA 0.544 62.812 62.300 -0.054 0.000 1.104 79 V CB 0.289 32.095 31.823 -0.028 0.000 0.913 79 V HN 0.134 nan 8.190 nan 0.000 0.432 80 S N 1.735 117.370 115.700 -0.108 0.000 2.343 80 S HA 0.043 4.513 4.470 -0.000 0.000 0.155 80 S C 1.551 176.075 174.600 -0.126 0.000 1.261 80 S CA 0.920 59.056 58.200 -0.106 0.000 2.081 80 S CB -0.143 62.990 63.200 -0.112 0.000 0.460 80 S HN 0.596 nan 8.310 nan 0.000 0.370 81 E N 0.725 120.830 120.200 -0.158 0.000 2.265 81 E HA 0.219 4.569 4.350 -0.000 0.000 0.196 81 E C 1.069 177.556 176.600 -0.187 0.000 0.996 81 E CA 0.632 56.942 56.400 -0.151 0.000 0.832 81 E CB -0.501 29.110 29.700 -0.148 0.000 0.756 81 E HN 0.644 nan 8.360 nan 0.000 0.491 82 G N -0.653 107.969 108.800 -0.297 0.000 2.741 82 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.222 82 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.222 82 G C -0.939 173.702 174.900 -0.432 0.000 1.364 82 G CA -0.402 44.517 45.100 -0.303 0.000 0.866 82 G HN 0.172 nan 8.290 nan 0.000 0.555 83 Y N 0.332 120.622 120.300 -0.017 0.000 2.512 83 Y HA 0.688 5.238 4.550 0.000 0.000 0.348 83 Y C 0.688 176.579 175.900 -0.016 0.000 0.990 83 Y CA 0.057 58.146 58.100 -0.018 0.000 1.033 83 Y CB 2.726 41.173 38.460 -0.021 0.000 1.259 83 Y HN 1.367 nan 8.280 nan 0.000 0.461 84 S N 2.201 118.009 115.700 0.179 0.000 2.567 84 S HA 0.674 5.144 4.470 -0.000 0.000 0.270 84 S C -1.960 172.672 174.600 0.052 0.000 1.152 84 S CA -1.119 57.138 58.200 0.094 0.000 0.835 84 S CB 2.512 65.752 63.200 0.067 0.000 1.115 84 S HN 0.455 nan 8.310 nan 0.000 0.459 85 K N 0.804 121.220 120.400 0.027 0.000 2.444 85 K HA 0.511 4.831 4.320 -0.000 0.000 0.252 85 K C -1.298 175.307 176.600 0.008 0.000 0.993 85 K CA -0.489 55.779 56.287 -0.032 0.000 0.847 85 K CB 1.986 34.414 32.500 -0.120 0.000 1.340 85 K HN 0.913 nan 8.250 nan 0.000 0.446 86 E N 3.054 123.249 120.200 -0.008 0.000 2.165 86 E HA 0.335 4.685 4.350 -0.000 0.000 0.266 86 E C -1.055 175.617 176.600 0.119 0.000 0.889 86 E CA -0.601 55.830 56.400 0.052 0.000 0.756 86 E CB 0.928 30.655 29.700 0.044 0.000 1.131 86 E HN 0.408 nan 8.360 nan 0.000 0.411 87 L N 3.779 125.080 121.223 0.129 0.000 2.343 87 L HA 0.337 4.677 4.340 -0.000 0.000 0.278 87 L C -0.326 176.624 176.870 0.134 0.000 0.996 87 L CA -1.123 53.823 54.840 0.177 0.000 0.831 87 L CB 1.362 43.524 42.059 0.172 0.000 1.232 87 L HN 0.373 nan 8.230 nan 0.000 0.413 88 L N 4.521 125.834 121.223 0.151 0.000 2.395 88 L HA 0.381 4.721 4.340 -0.000 0.000 0.269 88 L C 0.280 177.223 176.870 0.122 0.000 1.133 88 L CA 0.185 55.084 54.840 0.099 0.000 0.812 88 L CB 1.453 43.539 42.059 0.045 0.000 1.125 88 L HN 0.569 nan 8.230 nan 0.000 0.452 89 I N 3.439 124.056 120.570 0.079 0.000 2.925 89 I HA 0.088 4.258 4.170 -0.000 0.000 0.296 89 I C 0.213 176.365 176.117 0.058 0.000 1.413 89 I CA -0.686 60.677 61.300 0.105 0.000 0.932 89 I CB 0.409 38.477 38.000 0.112 0.000 1.873 89 I HN 0.534 nan 8.210 nan 0.000 0.619 90 K N 2.098 122.492 120.400 -0.011 0.000 2.244 90 K HA 0.408 4.728 4.320 -0.000 0.000 0.242 90 K C 0.721 177.235 176.600 -0.144 0.000 1.082 90 K CA 0.030 56.257 56.287 -0.100 0.000 0.841 90 K CB -0.086 32.278 32.500 -0.226 0.000 1.129 90 K HN 0.520 nan 8.250 nan 0.000 0.516 91 G N -0.404 108.296 108.800 -0.167 0.000 2.778 91 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 91 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 91 G C 0.524 175.429 174.900 0.008 0.000 1.309 91 G CA -0.199 44.777 45.100 -0.207 0.000 0.904 91 G HN 0.299 nan 8.290 nan 0.000 0.593 92 I N 2.734 123.333 120.570 0.048 0.000 2.704 92 I HA -0.080 4.090 4.170 -0.000 0.000 0.162 92 I C 3.257 179.483 176.117 0.182 0.000 0.923 92 I CA 2.848 64.203 61.300 0.091 0.000 1.277 92 I CB -1.220 36.812 38.000 0.053 0.000 1.025 92 I HN 1.149 nan 8.210 nan 0.000 0.395 93 G N -0.493 108.416 108.800 0.182 0.000 2.597 93 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.222 93 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.222 93 G C 0.423 175.371 174.900 0.079 0.000 1.135 93 G CA 0.942 46.088 45.100 0.075 0.000 0.759 93 G HN 0.354 nan 8.290 nan 0.000 0.595 94 Y N 1.246 121.535 120.300 -0.018 0.000 2.805 94 Y HA 0.304 4.854 4.550 -0.000 0.000 0.331 94 Y C 1.187 177.086 175.900 -0.003 0.000 1.241 94 Y CA 0.670 58.764 58.100 -0.009 0.000 1.546 94 Y CB 0.152 38.610 38.460 -0.004 0.000 1.248 94 Y HN 0.613 nan 8.280 nan 0.000 0.559 95 R N 0.873 121.429 120.500 0.093 0.000 3.034 95 R HA 0.956 5.296 4.340 -0.000 0.000 0.264 95 R C -2.033 174.284 176.300 0.028 0.000 1.030 95 R CA -1.056 55.078 56.100 0.057 0.000 0.903 95 R CB 1.084 31.402 30.300 0.030 0.000 1.414 95 R HN 0.674 nan 8.270 nan 0.000 0.429 96 A N 0.798 123.624 122.820 0.009 0.000 2.511 96 A HA 0.501 4.821 4.320 -0.000 0.000 0.292 96 A C -1.430 176.143 177.584 -0.018 0.000 1.045 96 A CA -0.803 51.227 52.037 -0.012 0.000 0.870 96 A CB 1.320 20.309 19.000 -0.018 0.000 1.361 96 A HN 0.585 nan 8.150 nan 0.000 0.396 97 R N 1.449 121.934 120.500 -0.025 0.000 2.312 97 R HA 0.488 4.828 4.340 -0.000 0.000 0.311 97 R C -0.314 175.971 176.300 -0.025 0.000 1.004 97 R CA -0.838 55.251 56.100 -0.018 0.000 0.902 97 R CB 1.569 31.860 30.300 -0.015 0.000 1.073 97 R HN 0.635 nan 8.270 nan 0.000 0.457 98 L N 3.525 124.741 121.223 -0.012 0.000 2.426 98 L HA 0.228 4.568 4.340 -0.000 0.000 0.271 98 L C -0.785 176.094 176.870 0.015 0.000 1.169 98 L CA 0.126 54.967 54.840 0.001 0.000 0.836 98 L CB 1.353 43.431 42.059 0.032 0.000 1.112 98 L HN 0.342 nan 8.230 nan 0.000 0.465 99 V N 6.554 126.485 119.914 0.028 0.000 2.462 99 V HA 0.630 4.750 4.120 -0.000 0.000 0.288 99 V C 0.746 176.870 176.094 0.050 0.000 1.020 99 V CA 0.107 62.425 62.300 0.029 0.000 0.857 99 V CB 0.369 32.200 31.823 0.013 0.000 1.013 99 V HN 1.223 nan 8.190 nan 0.000 0.431 100 G N 6.409 115.237 108.800 0.046 0.000 2.646 100 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.324 100 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.324 100 G C 0.817 175.762 174.900 0.076 0.000 1.195 100 G CA 1.393 46.523 45.100 0.050 0.000 0.976 100 G HN 0.720 nan 8.290 nan 0.000 0.546 101 R N 0.778 121.329 120.500 0.084 0.000 2.087 101 R HA 0.669 5.009 4.340 -0.000 0.000 0.216 101 R C 1.731 178.179 176.300 0.247 0.000 1.114 101 R CA 1.323 57.490 56.100 0.111 0.000 1.002 101 R CB -0.785 29.548 30.300 0.055 0.000 0.903 101 R HN 1.033 nan 8.270 nan 0.000 0.445 102 A N 2.446 125.391 122.820 0.209 0.000 2.316 102 A HA 0.556 4.876 4.320 -0.000 0.000 0.284 102 A C -0.167 177.496 177.584 0.131 0.000 1.115 102 A CA -0.660 51.536 52.037 0.265 0.000 0.812 102 A CB 0.182 19.275 19.000 0.155 0.000 1.064 102 A HN 0.388 nan 8.150 nan 0.000 0.489 103 L N 0.126 121.332 121.223 -0.028 0.000 2.287 103 L HA 0.629 4.969 4.340 -0.000 0.000 0.287 103 L C 0.137 176.936 176.870 -0.119 0.000 1.022 103 L CA -0.607 54.139 54.840 -0.156 0.000 0.814 103 L CB 1.215 43.033 42.059 -0.402 0.000 1.217 103 L HN 0.756 nan 8.230 nan 0.000 0.420 104 E N 5.958 126.114 120.200 -0.073 0.000 2.343 104 E HA 0.490 4.840 4.350 -0.000 0.000 0.269 104 E C -1.330 175.229 176.600 -0.068 0.000 1.047 104 E CA -0.593 55.766 56.400 -0.068 0.000 0.874 104 E CB 1.523 31.188 29.700 -0.058 0.000 1.033 104 E HN 0.850 nan 8.360 nan 0.000 0.409 105 L N 0.622 121.811 121.223 -0.057 0.000 2.710 105 L HA 0.380 4.720 4.340 -0.000 0.000 0.262 105 L C -0.629 176.235 176.870 -0.011 0.000 0.940 105 L CA -0.947 53.874 54.840 -0.030 0.000 0.944 105 L CB 1.440 43.488 42.059 -0.019 0.000 1.348 105 L HN 0.436 nan 8.230 nan 0.000 0.425 106 T N 0.590 115.124 114.554 -0.033 0.000 2.780 106 T HA 0.574 4.924 4.350 -0.000 0.000 0.294 106 T C 0.347 174.963 174.700 -0.139 0.000 0.949 106 T CA 0.002 62.065 62.100 -0.061 0.000 1.074 106 T CB 1.355 70.174 68.868 -0.083 0.000 0.910 106 T HN 1.330 nan 8.240 nan 0.000 0.501 107 V N -0.064 119.723 119.914 -0.211 0.000 2.939 107 V HA 0.711 4.831 4.120 -0.000 0.000 0.320 107 V C 0.921 176.449 176.094 -0.944 0.000 1.101 107 V CA -0.191 61.775 62.300 -0.555 0.000 1.345 107 V CB -0.238 31.591 31.823 0.010 0.000 1.079 107 V HN 1.443 nan 8.190 nan 0.000 0.549 108 G N 1.392 109.578 108.800 -1.023 0.000 2.363 108 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.238 108 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.238 108 G C 0.023 174.701 174.900 -0.369 0.000 1.062 108 G CA 0.414 45.125 45.100 -0.648 0.000 0.629 108 G HN 0.730 nan 8.290 nan 0.000 0.514 109 F N 1.745 121.630 119.950 -0.109 0.000 2.480 109 F HA 0.410 4.937 4.527 -0.000 0.000 0.319 109 F C 1.933 177.718 175.800 -0.024 0.000 1.230 109 F CA 0.489 58.473 58.000 -0.027 0.000 1.285 109 F CB 0.771 39.778 39.000 0.012 0.000 1.208 109 F HN 0.178 nan 8.300 nan 0.000 0.579 110 S N -1.071 114.774 115.700 0.242 0.000 2.622 110 S HA 0.164 4.634 4.470 -0.000 0.000 0.236 110 S C -0.498 174.216 174.600 0.190 0.000 0.956 110 S CA -0.133 58.153 58.200 0.144 0.000 0.971 110 S CB -0.797 62.464 63.200 0.102 0.000 0.782 110 S HN 0.696 nan 8.310 nan 0.000 0.468 111 H N 0.923 120.043 119.070 0.083 0.000 3.083 111 H HA 0.512 5.068 4.556 0.000 0.000 0.339 111 H C -3.340 172.007 175.328 0.032 0.000 1.020 111 H CA -1.193 54.870 56.048 0.026 0.000 1.360 111 H CB 1.524 31.272 29.762 -0.023 0.000 1.811 111 H HN 0.016 nan 8.280 nan 0.000 0.493 112 P HA 0.114 nan 4.420 nan 0.000 0.276 112 P C -0.765 176.321 177.300 -0.358 0.000 1.230 112 P CA -0.446 62.498 63.100 -0.260 0.000 0.776 112 P CB 0.990 32.558 31.700 -0.220 0.000 0.888 113 V N 4.548 124.374 119.914 -0.147 0.000 2.353 113 V HA 0.101 4.221 4.120 -0.000 0.000 0.264 113 V C 0.432 176.479 176.094 -0.079 0.000 1.049 113 V CA -0.620 61.618 62.300 -0.103 0.000 0.896 113 V CB 1.091 32.885 31.823 -0.049 0.000 1.025 113 V HN 0.260 nan 8.190 nan 0.000 0.475 114 V N 6.230 126.103 119.914 -0.069 0.000 2.427 114 V HA 0.178 4.298 4.120 -0.000 0.000 0.268 114 V C 0.241 176.335 176.094 0.000 0.000 1.046 114 V CA -0.103 62.177 62.300 -0.033 0.000 0.970 114 V CB 1.440 33.252 31.823 -0.018 0.000 1.001 114 V HN 0.650 nan 8.190 nan 0.000 0.476 115 V N 5.542 125.459 119.914 0.006 0.000 2.266 115 V HA 0.258 4.378 4.120 -0.000 0.000 0.271 115 V C 0.409 176.592 176.094 0.149 0.000 1.032 115 V CA -0.675 61.655 62.300 0.050 0.000 0.806 115 V CB 1.140 32.971 31.823 0.013 0.000 1.052 115 V HN 0.938 nan 8.190 nan 0.000 0.449 116 E N 7.607 127.884 120.200 0.128 0.000 2.413 116 E HA 0.125 4.475 4.350 -0.000 0.000 0.263 116 E C -2.462 174.245 176.600 0.179 0.000 1.015 116 E CA -1.109 55.378 56.400 0.146 0.000 0.916 116 E CB 1.504 31.252 29.700 0.079 0.000 0.947 116 E HN 0.389 nan 8.360 nan 0.000 0.440 117 P HA 0.313 nan 4.420 nan 0.000 0.293 117 P C -2.516 174.752 177.300 -0.054 0.000 1.300 117 P CA -1.657 61.432 63.100 -0.018 0.000 0.792 117 P CB 0.574 32.098 31.700 -0.294 0.000 0.925 118 P HA 0.071 nan 4.420 nan 0.000 0.267 118 P C 0.132 177.392 177.300 -0.067 0.000 1.200 118 P CA 0.131 63.210 63.100 -0.035 0.000 0.772 118 P CB 0.705 32.396 31.700 -0.016 0.000 0.855 119 E N 0.914 121.087 120.200 -0.044 0.000 2.452 119 E HA 0.215 4.565 4.350 -0.000 0.000 0.261 119 E C 1.142 177.713 176.600 -0.048 0.000 0.987 119 E CA 0.862 57.234 56.400 -0.046 0.000 0.926 119 E CB -0.479 29.205 29.700 -0.028 0.000 0.934 119 E HN 0.773 nan 8.360 nan 0.000 0.452 120 G N 3.346 112.113 108.800 -0.055 0.000 2.195 120 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 120 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 120 G C -0.091 174.770 174.900 -0.066 0.000 0.984 120 G CA 0.114 45.186 45.100 -0.046 0.000 0.633 120 G HN 0.515 nan 8.290 nan 0.000 0.525 121 I N 1.764 122.265 120.570 -0.115 0.000 2.693 121 I HA 0.782 4.952 4.170 -0.000 0.000 0.303 121 I C -0.019 175.923 176.117 -0.292 0.000 1.025 121 I CA 0.082 61.274 61.300 -0.181 0.000 1.086 121 I CB 2.373 40.247 38.000 -0.210 0.000 1.268 121 I HN 0.350 nan 8.210 nan 0.000 0.440 122 T N 3.825 118.185 114.554 -0.324 0.000 3.291 122 T HA 0.545 4.895 4.350 -0.000 0.000 0.344 122 T C -1.044 173.516 174.700 -0.233 0.000 1.293 122 T CA -0.606 61.255 62.100 -0.397 0.000 1.108 122 T CB 0.605 69.365 68.868 -0.180 0.000 1.231 122 T HN 0.262 nan 8.240 nan 0.000 0.474 123 F N -0.384 119.579 119.950 0.022 0.000 2.522 123 F HA 0.912 5.439 4.527 -0.000 0.000 0.324 123 F C -0.050 175.764 175.800 0.023 0.000 1.077 123 F CA -1.765 56.250 58.000 0.025 0.000 0.944 123 F CB 0.930 39.948 39.000 0.031 0.000 1.175 123 F HN 0.390 nan 8.300 nan 0.000 0.468 124 E N 0.938 121.291 120.200 0.254 0.000 2.212 124 E HA 0.569 4.919 4.350 -0.000 0.000 0.270 124 E C -1.142 175.514 176.600 0.094 0.000 0.956 124 E CA -0.757 55.731 56.400 0.147 0.000 0.825 124 E CB 2.570 32.327 29.700 0.096 0.000 1.167 124 E HN 0.546 nan 8.360 nan 0.000 0.400 125 V N 5.599 125.549 119.914 0.061 0.000 2.260 125 V HA 0.133 4.253 4.120 -0.000 0.000 0.263 125 V C -1.459 174.653 176.094 0.030 0.000 1.036 125 V CA -1.071 61.248 62.300 0.030 0.000 0.874 125 V CB 0.845 32.672 31.823 0.008 0.000 1.116 125 V HN 0.509 nan 8.190 nan 0.000 0.454 126 P HA -0.148 nan 4.420 nan 0.000 0.216 126 P C 0.267 177.579 177.300 0.021 0.000 1.157 126 P CA 1.380 64.497 63.100 0.027 0.000 0.880 126 P CB 0.632 32.349 31.700 0.028 0.000 0.791 127 E N -2.202 118.010 120.200 0.020 0.000 2.393 127 E HA 0.273 4.623 4.350 -0.000 0.000 0.273 127 E C -2.416 174.194 176.600 0.016 0.000 0.918 127 E CA -2.372 54.038 56.400 0.016 0.000 0.773 127 E CB 1.151 30.860 29.700 0.014 0.000 1.275 127 E HN -0.202 nan 8.360 nan 0.000 0.451 128 P HA -0.202 nan 4.420 nan 0.000 0.221 128 P C 1.218 178.532 177.300 0.023 0.000 1.145 128 P CA 1.322 64.430 63.100 0.014 0.000 0.795 128 P CB 0.119 31.827 31.700 0.013 0.000 0.775 129 T N -2.654 111.914 114.554 0.024 0.000 3.088 129 T HA 0.091 4.441 4.350 -0.000 0.000 0.259 129 T C 0.830 175.550 174.700 0.033 0.000 1.122 129 T CA 0.211 62.329 62.100 0.029 0.000 1.095 129 T CB -0.180 68.698 68.868 0.017 0.000 0.930 129 T HN -0.029 nan 8.240 nan 0.000 0.508 130 R N -0.219 120.299 120.500 0.030 0.000 2.803 130 R HA 0.730 5.070 4.340 -0.000 0.000 0.276 130 R C -1.779 174.542 176.300 0.036 0.000 0.978 130 R CA -0.767 55.355 56.100 0.038 0.000 0.939 130 R CB 2.540 32.860 30.300 0.034 0.000 1.179 130 R HN 0.079 nan 8.270 nan 0.000 0.472 131 V N 3.346 123.289 119.914 0.048 0.000 2.610 131 V HA 0.367 4.487 4.120 -0.000 0.000 0.298 131 V C -0.941 175.198 176.094 0.074 0.000 1.067 131 V CA -0.851 61.474 62.300 0.042 0.000 0.894 131 V CB 1.862 33.689 31.823 0.007 0.000 1.015 131 V HN 0.613 nan 8.190 nan 0.000 0.432 132 R N 3.278 123.833 120.500 0.091 0.000 2.338 132 R HA 0.655 4.995 4.340 -0.000 0.000 0.317 132 R C -0.928 175.471 176.300 0.166 0.000 0.968 132 R CA -0.540 55.622 56.100 0.104 0.000 0.849 132 R CB 1.994 32.343 30.300 0.081 0.000 1.128 132 R HN 0.505 nan 8.270 nan 0.000 0.448 133 V N 0.940 120.947 119.914 0.154 0.000 2.334 133 V HA 0.410 4.530 4.120 -0.000 0.000 0.281 133 V C 0.217 176.372 176.094 0.102 0.000 1.016 133 V CA -0.769 61.645 62.300 0.190 0.000 0.832 133 V CB 1.339 33.283 31.823 0.202 0.000 0.999 133 V HN 0.581 nan 8.190 nan 0.000 0.439 134 S N 2.868 118.609 115.700 0.069 0.000 2.501 134 S HA 0.961 5.431 4.470 -0.000 0.000 0.301 134 S C 0.374 174.980 174.600 0.009 0.000 1.096 134 S CA -0.165 58.060 58.200 0.042 0.000 1.063 134 S CB 1.832 65.050 63.200 0.029 0.000 1.042 134 S HN 1.346 nan 8.310 nan 0.000 0.494 135 G N 0.458 109.283 108.800 0.041 0.000 2.547 135 G HA2 0.419 4.379 3.960 -0.000 0.000 0.291 135 G HA3 0.419 4.379 3.960 -0.000 0.000 0.291 135 G C -0.091 174.862 174.900 0.089 0.000 1.471 135 G CA -0.868 44.251 45.100 0.031 0.000 0.798 135 G HN 0.533 nan 8.290 nan 0.000 0.504 136 I N -1.201 119.408 120.570 0.065 0.000 2.830 136 I HA 0.167 4.337 4.170 -0.000 0.000 0.263 136 I C 0.536 176.779 176.117 0.210 0.000 1.230 136 I CA -0.084 61.270 61.300 0.091 0.000 1.480 136 I CB -0.178 37.846 38.000 0.039 0.000 1.095 136 I HN 0.280 nan 8.210 nan 0.000 0.455 137 D N 1.296 121.792 120.400 0.159 0.000 2.453 137 D HA 0.159 4.799 4.640 -0.000 0.000 0.238 137 D C 0.909 177.188 176.300 -0.035 0.000 1.088 137 D CA -0.394 53.660 54.000 0.089 0.000 0.854 137 D CB 1.416 42.233 40.800 0.027 0.000 1.076 137 D HN 0.043 nan 8.370 nan 0.000 0.533 138 K N 2.751 123.013 120.400 -0.229 0.000 1.972 138 K HA -0.335 3.985 4.320 -0.000 0.000 0.227 138 K C 1.727 178.183 176.600 -0.241 0.000 1.046 138 K CA 2.322 58.291 56.287 -0.530 0.000 1.013 138 K CB -0.046 32.077 32.500 -0.628 0.000 0.741 138 K HN 0.444 nan 8.250 nan 0.000 0.446 139 Q N 1.162 120.865 119.800 -0.162 0.000 2.146 139 Q HA -0.311 4.029 4.340 -0.000 0.000 0.217 139 Q C 1.878 177.841 176.000 -0.063 0.000 1.023 139 Q CA 2.945 58.694 55.803 -0.090 0.000 0.903 139 Q CB -0.479 28.225 28.738 -0.058 0.000 0.990 139 Q HN 0.385 nan 8.270 nan 0.000 0.413 140 K N -0.691 119.679 120.400 -0.050 0.000 2.026 140 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 140 K C 2.061 178.649 176.600 -0.019 0.000 1.048 140 K CA 1.506 57.779 56.287 -0.024 0.000 0.929 140 K CB -0.208 32.283 32.500 -0.015 0.000 0.713 140 K HN 0.206 nan 8.250 nan 0.000 0.439 141 V N 0.893 120.785 119.914 -0.036 0.000 2.220 141 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 141 V C 2.420 178.500 176.094 -0.024 0.000 1.056 141 V CA 2.341 64.628 62.300 -0.022 0.000 1.016 141 V CB -1.160 30.638 31.823 -0.041 0.000 0.639 141 V HN 0.662 nan 8.190 nan 0.000 0.446 142 G N -1.415 107.345 108.800 -0.067 0.000 2.513 142 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 142 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 142 G C 1.494 176.402 174.900 0.014 0.000 1.160 142 G CA 0.996 46.065 45.100 -0.051 0.000 0.767 142 G HN 0.454 nan 8.290 nan 0.000 0.571 143 Q N 0.124 119.932 119.800 0.013 0.000 1.921 143 Q HA -0.116 4.224 4.340 -0.000 0.000 0.208 143 Q C 3.106 179.147 176.000 0.067 0.000 0.994 143 Q CA 1.751 57.576 55.803 0.038 0.000 0.857 143 Q CB -1.102 27.650 28.738 0.023 0.000 0.925 143 Q HN 0.347 nan 8.270 nan 0.000 0.421 144 V N 1.497 121.452 119.914 0.069 0.000 2.370 144 V HA -0.338 3.782 4.120 -0.000 0.000 0.252 144 V C 2.439 178.616 176.094 0.139 0.000 1.068 144 V CA 1.947 64.313 62.300 0.111 0.000 1.061 144 V CB -1.562 30.337 31.823 0.128 0.000 0.656 144 V HN 0.392 nan 8.190 nan 0.000 0.455 145 A N 0.621 123.514 122.820 0.123 0.000 1.842 145 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 145 A C 2.511 180.241 177.584 0.244 0.000 1.206 145 A CA 2.929 55.062 52.037 0.161 0.000 0.630 145 A CB -1.261 17.773 19.000 0.057 0.000 0.839 145 A HN 0.678 nan 8.150 nan 0.000 0.447 146 A N -0.404 122.562 122.820 0.243 0.000 1.908 146 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 146 A C 1.951 179.603 177.584 0.113 0.000 1.181 146 A CA 1.770 53.927 52.037 0.200 0.000 0.627 146 A CB -1.016 18.076 19.000 0.154 0.000 0.818 146 A HN 0.702 nan 8.150 nan 0.000 0.445 147 N N -0.425 118.336 118.700 0.102 0.000 2.247 147 N HA -0.178 4.562 4.740 -0.000 0.000 0.189 147 N C 1.415 176.974 175.510 0.081 0.000 1.009 147 N CA 1.565 54.663 53.050 0.081 0.000 0.872 147 N CB -0.166 38.372 38.487 0.084 0.000 0.980 147 N HN 0.427 nan 8.380 nan 0.000 0.436 148 I N 0.524 121.156 120.570 0.102 0.000 2.385 148 I HA -0.098 4.072 4.170 -0.000 0.000 0.244 148 I C 2.381 178.544 176.117 0.078 0.000 1.089 148 I CA 0.590 61.941 61.300 0.085 0.000 1.410 148 I CB -1.262 36.790 38.000 0.087 0.000 1.117 148 I HN 0.066 nan 8.210 nan 0.000 0.429 149 R N 1.361 121.909 120.500 0.080 0.000 2.154 149 R HA -0.226 4.114 4.340 -0.000 0.000 0.248 149 R C 2.223 178.524 176.300 0.002 0.000 1.155 149 R CA 1.819 57.920 56.100 0.002 0.000 0.979 149 R CB -0.092 30.131 30.300 -0.130 0.000 0.869 149 R HN 0.372 nan 8.270 nan 0.000 0.452 150 A N 1.375 124.212 122.820 0.027 0.000 1.908 150 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 150 A C 1.963 179.595 177.584 0.079 0.000 1.181 150 A CA 1.485 53.543 52.037 0.035 0.000 0.627 150 A CB -0.452 18.570 19.000 0.037 0.000 0.818 150 A HN 0.311 nan 8.150 nan 0.000 0.445 151 I N -1.563 119.068 120.570 0.102 0.000 2.300 151 I HA -0.164 4.006 4.170 -0.000 0.000 0.252 151 I C 1.318 177.639 176.117 0.339 0.000 1.119 151 I CA 1.577 62.980 61.300 0.171 0.000 1.384 151 I CB -1.211 36.886 38.000 0.162 0.000 1.062 151 I HN 0.349 nan 8.210 nan 0.000 0.426 152 R N 0.762 121.392 120.500 0.217 0.000 2.994 152 R HA 0.244 4.584 4.340 -0.000 0.000 0.219 152 R C -0.512 175.811 176.300 0.039 0.000 1.645 152 R CA -0.262 55.939 56.100 0.168 0.000 1.362 152 R CB 0.357 30.765 30.300 0.180 0.000 1.572 152 R HN 0.053 nan 8.270 nan 0.000 0.659 153 K N 1.860 122.256 120.400 -0.007 0.000 2.591 153 K HA -0.036 4.284 4.320 -0.000 0.000 0.280 153 K C -2.142 174.356 176.600 -0.171 0.000 0.964 153 K CA -0.639 55.581 56.287 -0.112 0.000 1.014 153 K CB 0.178 32.618 32.500 -0.099 0.000 0.877 153 K HN 0.221 nan 8.250 nan 0.000 0.502 154 P HA -0.046 nan 4.420 nan 0.000 0.265 154 P C -0.096 177.059 177.300 -0.243 0.000 1.222 154 P CA 0.135 62.948 63.100 -0.479 0.000 0.767 154 P CB 0.826 31.901 31.700 -1.042 0.000 0.801 155 S N 3.434 119.068 115.700 -0.110 0.000 2.564 155 S HA 0.166 4.636 4.470 -0.000 0.000 0.263 155 S C 0.865 175.403 174.600 -0.104 0.000 1.378 155 S CA 0.481 58.648 58.200 -0.056 0.000 0.996 155 S CB -0.057 63.166 63.200 0.039 0.000 0.881 155 S HN 0.479 nan 8.310 nan 0.000 0.555 156 A N 1.742 124.458 122.820 -0.173 0.000 2.605 156 A HA 0.492 4.812 4.320 -0.000 0.000 0.292 156 A C 0.021 177.293 177.584 -0.520 0.000 1.055 156 A CA -0.380 51.478 52.037 -0.297 0.000 0.969 156 A CB -0.023 18.776 19.000 -0.335 0.000 1.236 156 A HN 0.792 nan 8.150 nan 0.000 0.534 157 Y N 0.239 120.362 120.300 -0.294 0.000 2.430 157 Y HA 0.257 4.807 4.550 0.000 0.000 0.254 157 Y C 0.584 176.071 175.900 -0.687 0.000 1.088 157 Y CA 0.136 57.933 58.100 -0.505 0.000 1.267 157 Y CB 0.500 38.583 38.460 -0.629 0.000 1.204 157 Y HN 0.601 nan 8.280 nan 0.000 0.515 158 H N -2.043 117.088 119.070 0.101 0.000 3.121 158 H HA 0.213 4.769 4.556 -0.000 0.000 0.337 158 H C -0.960 174.385 175.328 0.027 0.000 1.198 158 H CA -1.020 55.057 56.048 0.048 0.000 1.274 158 H CB 0.567 30.351 29.762 0.036 0.000 1.954 158 H HN 0.024 nan 8.280 nan 0.000 0.531 159 E N 2.422 122.711 120.200 0.149 0.000 2.757 159 E HA 0.005 4.355 4.350 -0.000 0.000 0.238 159 E C -0.315 176.294 176.600 0.014 0.000 1.057 159 E CA 0.838 57.282 56.400 0.074 0.000 0.952 159 E CB 0.512 30.170 29.700 -0.070 0.000 0.934 159 E HN 0.345 nan 8.360 nan 0.000 0.518 160 K N 1.861 122.299 120.400 0.062 0.000 2.589 160 K HA 0.424 4.744 4.320 -0.000 0.000 0.265 160 K C -0.536 175.982 176.600 -0.138 0.000 0.935 160 K CA 0.145 56.306 56.287 -0.211 0.000 0.850 160 K CB 1.468 33.779 32.500 -0.315 0.000 1.372 160 K HN 0.618 nan 8.250 nan 0.000 0.420 161 G N 2.276 110.884 108.800 -0.320 0.000 2.757 161 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.638 161 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.638 161 G C -0.614 174.389 174.900 0.172 0.000 1.344 161 G CA -0.465 44.615 45.100 -0.034 0.000 0.855 161 G HN 0.502 nan 8.290 nan 0.000 0.537 162 I N 0.775 121.419 120.570 0.124 0.000 2.517 162 I HA 0.372 4.542 4.170 -0.000 0.000 0.285 162 I C 0.271 176.453 176.117 0.108 0.000 1.106 162 I CA -0.231 61.158 61.300 0.149 0.000 1.402 162 I CB -0.953 37.097 38.000 0.084 0.000 1.399 162 I HN 0.377 nan 8.210 nan 0.000 0.535 163 Y N 5.349 125.632 120.300 -0.028 0.000 2.631 163 Y HA 0.399 4.949 4.550 -0.000 0.000 0.328 163 Y C 0.662 176.601 175.900 0.066 0.000 1.118 163 Y CA -0.740 57.328 58.100 -0.053 0.000 1.206 163 Y CB 0.543 38.987 38.460 -0.027 0.000 1.337 163 Y HN 0.273 nan 8.280 nan 0.000 0.515 164 Y N 0.066 120.475 120.300 0.181 0.000 2.186 164 Y HA 0.425 4.975 4.550 0.000 0.000 0.286 164 Y C 1.142 177.100 175.900 0.097 0.000 1.109 164 Y CA 0.698 58.862 58.100 0.107 0.000 1.099 164 Y CB -0.420 38.082 38.460 0.070 0.000 1.030 164 Y HN 0.555 nan 8.280 nan 0.000 0.495 165 A N -0.888 122.106 122.820 0.290 0.000 2.111 165 A HA 0.447 4.767 4.320 -0.000 0.000 0.228 165 A C 0.105 177.780 177.584 0.152 0.000 2.878 165 A CA 0.206 52.340 52.037 0.161 0.000 1.930 165 A CB -1.116 17.952 19.000 0.114 0.000 0.224 165 A HN 0.474 nan 8.150 nan 0.000 0.816 166 G N -0.489 108.420 108.800 0.183 0.000 2.605 166 G HA2 0.603 4.563 3.960 -0.000 0.000 0.296 166 G HA3 0.603 4.563 3.960 -0.000 0.000 0.296 166 G C -0.401 174.578 174.900 0.133 0.000 1.304 166 G CA -0.561 44.624 45.100 0.141 0.000 0.941 166 G HN 0.377 nan 8.290 nan 0.000 0.475 167 E N 0.653 120.908 120.200 0.090 0.000 2.537 167 E HA 0.028 4.378 4.350 -0.000 0.000 0.269 167 E C -1.914 174.766 176.600 0.134 0.000 1.038 167 E CA -0.142 56.304 56.400 0.078 0.000 0.977 167 E CB 0.350 30.078 29.700 0.047 0.000 0.973 167 E HN 0.242 nan 8.360 nan 0.000 0.456 168 P HA 0.010 nan 4.420 nan 0.000 0.296 168 P C 0.474 177.833 177.300 0.098 0.000 1.306 168 P CA -0.228 63.008 63.100 0.227 0.000 0.818 168 P CB 1.605 33.391 31.700 0.143 0.000 0.969 169 V N 4.001 123.949 119.914 0.057 0.000 2.660 169 V HA -0.220 3.900 4.120 -0.000 0.000 0.257 169 V C 0.918 176.987 176.094 -0.043 0.000 1.088 169 V CA 1.536 63.819 62.300 -0.028 0.000 1.106 169 V CB -1.072 30.697 31.823 -0.090 0.000 0.686 169 V HN 0.806 nan 8.190 nan 0.000 0.481 170 R N 0.000 120.486 120.500 -0.023 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 170 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535