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 2iqx_1_B DATA FIRST_RESID 2 DATA SEQUENCE AADISQWAGP LSLQEVDEPP QHALRVDYGG VTVDELGKVL TPTQVMNRPS DATA SEQUENCE SISWDGLDPG KLYTLVLTDP DAPSRKDPKF REWHHFLVVN MKGNDISSGT DATA SEQUENCE VLSEYVGSGP PKDTGLHRYV WLVYEQEQPL NCDEPILSNK SGDNRGKFKV DATA SEQUENCE EEFRKKYHLG APVAGTCFQA EWDDSVPKLH DQLAG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.635 177.584 0.084 0.000 1.274 2 A CA 0.000 52.078 52.037 0.069 0.000 0.836 2 A CB 0.000 19.042 19.000 0.070 0.000 0.831 3 A N 1.045 123.929 122.820 0.106 0.000 2.555 3 A HA 0.432 4.752 4.320 -0.000 0.000 0.233 3 A C 0.094 177.754 177.584 0.126 0.000 1.060 3 A CA 0.758 52.872 52.037 0.129 0.000 0.759 3 A CB -0.059 19.044 19.000 0.171 0.000 0.995 3 A HN 0.831 nan 8.150 nan 0.000 0.506 4 D N 2.089 122.565 120.400 0.127 0.000 2.500 4 D HA 0.331 4.971 4.640 -0.000 0.000 0.219 4 D C 0.989 177.385 176.300 0.160 0.000 1.137 4 D CA -0.134 53.937 54.000 0.118 0.000 0.946 4 D CB -0.114 40.743 40.800 0.095 0.000 1.022 4 D HN 0.412 nan 8.370 nan 0.000 0.518 5 I N 1.354 122.023 120.570 0.165 0.000 2.567 5 I HA -0.261 3.909 4.170 -0.000 0.000 0.257 5 I C 2.186 178.423 176.117 0.200 0.000 1.184 5 I CA 0.747 62.174 61.300 0.212 0.000 1.451 5 I CB -0.125 37.919 38.000 0.072 0.000 1.089 5 I HN 0.350 nan 8.210 nan 0.000 0.441 6 S N 0.399 116.177 115.700 0.129 0.000 2.440 6 S HA -0.213 4.257 4.470 -0.000 0.000 0.238 6 S C 1.690 176.374 174.600 0.140 0.000 1.010 6 S CA 0.882 59.148 58.200 0.110 0.000 0.972 6 S CB -0.242 63.002 63.200 0.073 0.000 0.774 6 S HN 0.429 nan 8.310 nan 0.000 0.501 7 Q N -0.364 119.531 119.800 0.157 0.000 2.322 7 Q HA 0.155 4.495 4.340 -0.000 0.000 0.203 7 Q C 1.179 177.276 176.000 0.162 0.000 0.923 7 Q CA -0.131 55.751 55.803 0.132 0.000 0.949 7 Q CB -0.587 28.208 28.738 0.095 0.000 1.039 7 Q HN 0.771 nan 8.270 nan 0.000 0.496 8 W N 1.222 122.539 121.300 0.028 0.000 2.317 8 W HA -0.212 4.448 4.660 0.000 0.000 0.318 8 W C 1.150 177.683 176.519 0.023 0.000 1.227 8 W CA 2.080 59.442 57.345 0.028 0.000 1.269 8 W CB 0.003 29.477 29.460 0.024 0.000 1.155 8 W HN 0.141 nan 8.180 nan 0.000 0.484 9 A N 0.376 123.322 122.820 0.209 0.000 2.327 9 A HA 0.313 4.633 4.320 -0.000 0.000 0.228 9 A C 1.096 178.701 177.584 0.035 0.000 1.275 9 A CA 0.722 52.817 52.037 0.097 0.000 0.875 9 A CB -1.044 18.040 19.000 0.141 0.000 0.925 9 A HN 0.204 nan 8.150 nan 0.000 0.493 10 G N 0.269 109.081 108.800 0.021 0.000 2.679 10 G HA2 0.304 4.264 3.960 -0.000 0.000 0.202 10 G HA3 0.304 4.264 3.960 -0.000 0.000 0.202 10 G C -1.003 173.884 174.900 -0.022 0.000 1.566 10 G CA -0.123 44.982 45.100 0.008 0.000 1.074 10 G HN 0.174 nan 8.290 nan 0.000 0.564 11 P HA -0.051 nan 4.420 nan 0.000 0.216 11 P C 2.027 179.294 177.300 -0.055 0.000 1.150 11 P CA 0.872 63.955 63.100 -0.027 0.000 0.843 11 P CB -0.012 31.680 31.700 -0.015 0.000 0.787 12 L N -1.606 119.569 121.223 -0.080 0.000 2.265 12 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 12 L C 0.635 177.401 176.870 -0.173 0.000 1.117 12 L CA 0.665 55.426 54.840 -0.132 0.000 0.782 12 L CB -1.080 40.874 42.059 -0.175 0.000 0.914 12 L HN -0.081 nan 8.230 nan 0.000 0.441 13 S N 0.039 115.648 115.700 -0.150 0.000 3.550 13 S HA -0.178 4.292 4.470 -0.000 0.000 0.372 13 S C 1.079 175.552 174.600 -0.211 0.000 0.966 13 S CA 0.145 58.264 58.200 -0.135 0.000 1.229 13 S CB -1.506 61.644 63.200 -0.083 0.000 0.917 13 S HN 0.357 nan 8.310 nan 0.000 0.496 14 L N 0.638 121.613 121.223 -0.413 0.000 2.465 14 L HA -0.137 4.203 4.340 -0.000 0.000 0.224 14 L C 2.778 179.519 176.870 -0.215 0.000 1.145 14 L CA 1.116 55.592 54.840 -0.608 0.000 0.834 14 L CB -0.363 40.723 42.059 -1.621 0.000 0.944 14 L HN 0.609 nan 8.230 nan 0.000 0.451 15 Q N 0.702 120.491 119.800 -0.017 0.000 2.364 15 Q HA -0.240 4.100 4.340 -0.000 0.000 0.209 15 Q C 1.245 177.301 176.000 0.093 0.000 0.977 15 Q CA 1.400 57.308 55.803 0.174 0.000 0.885 15 Q CB -0.449 28.386 28.738 0.161 0.000 0.941 15 Q HN 0.568 nan 8.270 nan 0.000 0.464 16 E N 0.331 120.541 120.200 0.018 0.000 2.333 16 E HA -0.087 4.263 4.350 -0.000 0.000 0.198 16 E C 1.734 178.349 176.600 0.024 0.000 1.007 16 E CA 1.166 57.569 56.400 0.005 0.000 0.845 16 E CB 0.244 29.923 29.700 -0.034 0.000 0.766 16 E HN 0.255 nan 8.360 nan 0.000 0.507 17 V N -0.125 119.823 119.914 0.057 0.000 2.599 17 V HA 0.064 4.184 4.120 -0.000 0.000 0.237 17 V C 0.590 176.788 176.094 0.173 0.000 1.081 17 V CA 0.635 62.995 62.300 0.101 0.000 1.107 17 V CB 0.365 32.250 31.823 0.103 0.000 0.808 17 V HN 0.116 nan 8.190 nan 0.000 0.486 18 D N -1.703 118.862 120.400 0.276 0.000 2.725 18 D HA 0.221 4.861 4.640 -0.000 0.000 0.292 18 D C -1.176 175.319 176.300 0.326 0.000 1.288 18 D CA -0.576 53.587 54.000 0.272 0.000 0.784 18 D CB 1.330 42.314 40.800 0.307 0.000 1.308 18 D HN 0.255 nan 8.370 nan 0.000 0.429 19 E N 0.799 121.104 120.200 0.175 0.000 2.436 19 E HA 0.249 4.599 4.350 -0.000 0.000 0.262 19 E C -2.091 174.401 176.600 -0.179 0.000 1.063 19 E CA -1.010 55.428 56.400 0.065 0.000 0.944 19 E CB 0.031 29.740 29.700 0.015 0.000 0.950 19 E HN 0.087 nan 8.360 nan 0.000 0.444 20 P HA -0.011 nan 4.420 nan 0.000 0.265 20 P C -2.424 174.417 177.300 -0.766 0.000 1.187 20 P CA -0.645 61.826 63.100 -1.049 0.000 0.766 20 P CB -0.076 31.323 31.700 -0.501 0.000 0.820 21 P HA 0.103 nan 4.420 nan 0.000 0.272 21 P C 0.616 177.676 177.300 -0.400 0.000 1.230 21 P CA -0.059 62.696 63.100 -0.575 0.000 0.788 21 P CB 0.506 31.866 31.700 -0.567 0.000 0.949 22 Q N -0.376 119.235 119.800 -0.315 0.000 2.172 22 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 22 Q C 0.290 175.935 176.000 -0.592 0.000 0.964 22 Q CA 1.243 56.811 55.803 -0.392 0.000 0.855 22 Q CB -0.121 28.421 28.738 -0.326 0.000 0.918 22 Q HN 0.573 nan 8.270 nan 0.000 0.444 23 H N -1.700 117.318 119.070 -0.086 0.000 2.928 23 H HA 0.509 5.065 4.556 -0.000 0.000 0.371 23 H C -1.092 174.220 175.328 -0.027 0.000 1.186 23 H CA -0.912 55.127 56.048 -0.014 0.000 1.134 23 H CB 1.483 31.294 29.762 0.082 0.000 1.824 23 H HN 0.091 nan 8.280 nan 0.000 0.554 24 A N 1.905 124.828 122.820 0.172 0.000 2.450 24 A HA 0.273 4.593 4.320 -0.000 0.000 0.255 24 A C -0.166 177.510 177.584 0.154 0.000 1.096 24 A CA -0.321 51.803 52.037 0.144 0.000 0.778 24 A CB -0.082 19.006 19.000 0.145 0.000 1.031 24 A HN 0.407 nan 8.150 nan 0.000 0.494 25 L N 2.918 124.217 121.223 0.126 0.000 2.290 25 L HA 0.405 4.745 4.340 -0.000 0.000 0.284 25 L C 0.399 177.321 176.870 0.087 0.000 1.078 25 L CA 0.165 55.067 54.840 0.103 0.000 0.815 25 L CB 0.654 42.736 42.059 0.038 0.000 1.162 25 L HN 0.707 nan 8.230 nan 0.000 0.435 26 R N 4.061 124.603 120.500 0.070 0.000 2.221 26 R HA 0.595 4.935 4.340 -0.000 0.000 0.327 26 R C -1.233 175.016 176.300 -0.085 0.000 1.033 26 R CA -0.594 55.513 56.100 0.013 0.000 0.887 26 R CB 1.329 31.637 30.300 0.013 0.000 1.057 26 R HN 0.473 nan 8.270 nan 0.000 0.455 27 V N 2.932 122.769 119.914 -0.128 0.000 2.487 27 V HA 0.222 4.342 4.120 -0.000 0.000 0.298 27 V C -0.552 175.418 176.094 -0.206 0.000 1.028 27 V CA -0.692 61.427 62.300 -0.302 0.000 0.860 27 V CB 1.892 33.423 31.823 -0.487 0.000 0.991 27 V HN 0.667 nan 8.190 nan 0.000 0.427 28 D N 3.233 123.455 120.400 -0.297 0.000 2.549 28 D HA 0.329 4.969 4.640 -0.000 0.000 0.251 28 D C -1.436 174.707 176.300 -0.261 0.000 1.153 28 D CA -0.377 53.515 54.000 -0.180 0.000 0.861 28 D CB 1.384 42.103 40.800 -0.135 0.000 1.207 28 D HN 0.464 nan 8.370 nan 0.000 0.543 29 Y N 1.752 121.960 120.300 -0.154 0.000 2.804 29 Y HA 0.343 4.893 4.550 -0.000 0.000 0.330 29 Y C 1.624 177.446 175.900 -0.129 0.000 1.092 29 Y CA -0.424 57.580 58.100 -0.159 0.000 1.315 29 Y CB 1.404 39.758 38.460 -0.178 0.000 1.188 29 Y HN 0.647 nan 8.280 nan 0.000 0.512 30 G N 1.493 110.282 108.800 -0.020 0.000 2.337 30 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.290 30 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.290 30 G C 1.062 175.948 174.900 -0.024 0.000 1.003 30 G CA 0.872 45.953 45.100 -0.030 0.000 0.825 30 G HN 1.403 nan 8.290 nan 0.000 0.509 31 G N -3.473 105.315 108.800 -0.020 0.000 2.551 31 G HA2 0.092 4.052 3.960 -0.000 0.000 0.186 31 G HA3 0.092 4.052 3.960 -0.000 0.000 0.186 31 G C 0.117 175.009 174.900 -0.014 0.000 1.002 31 G CA 0.186 45.274 45.100 -0.021 0.000 0.723 31 G HN 1.385 nan 8.290 nan 0.000 0.481 32 V N 1.900 121.814 119.914 0.000 0.000 2.394 32 V HA 0.709 4.829 4.120 -0.000 0.000 0.282 32 V C 0.377 176.488 176.094 0.029 0.000 1.031 32 V CA 0.184 62.481 62.300 -0.005 0.000 0.881 32 V CB 1.456 33.250 31.823 -0.048 0.000 0.982 32 V HN 0.291 nan 8.190 nan 0.000 0.451 33 T N 4.032 118.596 114.554 0.016 0.000 2.824 33 T HA 0.436 4.786 4.350 -0.000 0.000 0.280 33 T C -0.152 174.576 174.700 0.048 0.000 0.995 33 T CA -0.399 61.718 62.100 0.027 0.000 1.009 33 T CB 1.359 70.232 68.868 0.008 0.000 0.955 33 T HN 0.359 nan 8.240 nan 0.000 0.452 34 V N 6.468 126.428 119.914 0.077 0.000 2.008 34 V HA 0.162 4.282 4.120 -0.000 0.000 0.262 34 V C 0.920 177.081 176.094 0.112 0.000 1.580 34 V CA -0.352 62.022 62.300 0.123 0.000 1.515 34 V CB -0.513 31.439 31.823 0.216 0.000 1.474 34 V HN 0.902 nan 8.190 nan 0.000 0.504 35 D N 1.052 121.502 120.400 0.084 0.000 2.434 35 D HA 0.104 4.744 4.640 -0.000 0.000 0.232 35 D C 0.243 176.595 176.300 0.086 0.000 1.166 35 D CA -0.045 54.000 54.000 0.075 0.000 0.830 35 D CB 0.469 41.299 40.800 0.050 0.000 0.960 35 D HN 0.568 nan 8.370 nan 0.000 0.497 36 E N 0.059 120.325 120.200 0.110 0.000 2.347 36 E HA 0.183 4.533 4.350 -0.000 0.000 0.285 36 E C -1.379 175.306 176.600 0.140 0.000 0.925 36 E CA -1.005 55.461 56.400 0.110 0.000 0.779 36 E CB 2.242 31.996 29.700 0.091 0.000 1.233 36 E HN -0.028 nan 8.360 nan 0.000 0.414 37 L N 2.785 124.091 121.223 0.138 0.000 2.638 37 L HA 0.233 4.573 4.340 -0.000 0.000 0.273 37 L C 1.027 177.959 176.870 0.103 0.000 1.147 37 L CA 1.927 56.854 54.840 0.145 0.000 0.941 37 L CB -0.227 41.922 42.059 0.149 0.000 1.251 37 L HN 0.880 nan 8.230 nan 0.000 0.479 38 G N 2.862 111.732 108.800 0.118 0.000 2.157 38 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.239 38 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.239 38 G C 0.508 175.491 174.900 0.138 0.000 0.982 38 G CA 0.172 45.329 45.100 0.095 0.000 0.650 38 G HN 0.744 nan 8.290 nan 0.000 0.527 39 K N 0.875 121.378 120.400 0.172 0.000 2.504 39 K HA 0.296 4.616 4.320 -0.000 0.000 0.278 39 K C 0.612 177.326 176.600 0.191 0.000 1.025 39 K CA -0.046 56.335 56.287 0.157 0.000 1.093 39 K CB 0.323 32.914 32.500 0.151 0.000 0.873 39 K HN 0.086 nan 8.250 nan 0.000 0.483 40 V N 7.019 127.012 119.914 0.132 0.000 2.461 40 V HA 0.237 4.357 4.120 -0.000 0.000 0.275 40 V C 0.342 176.486 176.094 0.084 0.000 1.047 40 V CA -0.342 62.038 62.300 0.134 0.000 0.955 40 V CB 0.542 32.421 31.823 0.093 0.000 0.988 40 V HN 0.646 nan 8.190 nan 0.000 0.471 41 L N 3.762 125.037 121.223 0.087 0.000 2.279 41 L HA 0.683 5.023 4.340 -0.000 0.000 0.262 41 L C 0.417 177.244 176.870 -0.071 0.000 1.019 41 L CA -0.727 54.075 54.840 -0.064 0.000 0.823 41 L CB 2.585 44.480 42.059 -0.273 0.000 1.358 41 L HN 0.694 nan 8.230 nan 0.000 0.432 42 T N -3.399 111.069 114.554 -0.145 0.000 2.909 42 T HA 0.323 4.673 4.350 -0.000 0.000 0.286 42 T C -2.147 172.418 174.700 -0.225 0.000 1.002 42 T CA -1.867 60.142 62.100 -0.152 0.000 1.074 42 T CB 1.619 70.400 68.868 -0.146 0.000 0.984 42 T HN 0.282 nan 8.240 nan 0.000 0.495 43 P HA -0.076 nan 4.420 nan 0.000 0.217 43 P C 1.562 178.704 177.300 -0.264 0.000 1.148 43 P CA 1.046 63.982 63.100 -0.274 0.000 0.828 43 P CB -0.190 31.325 31.700 -0.308 0.000 0.783 44 T N -0.617 113.790 114.554 -0.245 0.000 2.833 44 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 44 T C 1.748 176.328 174.700 -0.200 0.000 1.054 44 T CA 1.305 63.283 62.100 -0.204 0.000 1.135 44 T CB -0.569 68.190 68.868 -0.182 0.000 0.869 44 T HN 0.345 nan 8.240 nan 0.000 0.466 45 Q N 0.450 120.099 119.800 -0.252 0.000 2.230 45 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 45 Q C 2.002 177.745 176.000 -0.428 0.000 0.963 45 Q CA 0.934 56.561 55.803 -0.294 0.000 0.866 45 Q CB 0.041 28.587 28.738 -0.320 0.000 0.931 45 Q HN 0.559 nan 8.270 nan 0.000 0.452 46 V N -3.271 116.333 119.914 -0.516 0.000 3.121 46 V HA 0.185 4.305 4.120 -0.000 0.000 0.344 46 V C 1.449 177.492 176.094 -0.085 0.000 1.390 46 V CA -0.011 61.904 62.300 -0.641 0.000 1.177 46 V CB -0.166 31.059 31.823 -0.996 0.000 1.163 46 V HN 0.212 nan 8.190 nan 0.000 0.484 47 M N 1.241 120.799 119.600 -0.069 0.000 2.080 47 M HA -0.049 4.431 4.480 -0.000 0.000 0.260 47 M C 0.893 177.289 176.300 0.161 0.000 1.068 47 M CA 1.783 57.098 55.300 0.026 0.000 1.109 47 M CB 0.084 32.662 32.600 -0.037 0.000 1.342 47 M HN 0.600 nan 8.290 nan 0.000 0.405 48 N N -0.026 118.718 118.700 0.073 0.000 2.477 48 N HA 0.182 4.922 4.740 -0.000 0.000 0.284 48 N C -0.672 174.590 175.510 -0.414 0.000 1.182 48 N CA -0.457 52.558 53.050 -0.057 0.000 0.949 48 N CB 0.635 39.081 38.487 -0.069 0.000 1.204 48 N HN 0.192 nan 8.380 nan 0.000 0.526 49 R N 0.845 120.840 120.500 -0.841 0.000 2.638 49 R HA 0.053 4.393 4.340 -0.000 0.000 0.268 49 R C -2.128 173.771 176.300 -0.669 0.000 1.006 49 R CA -0.659 54.714 56.100 -1.213 0.000 1.088 49 R CB -0.100 29.743 30.300 -0.763 0.000 0.950 49 R HN 0.299 nan 8.270 nan 0.000 0.419 50 P HA -0.049 nan 4.420 nan 0.000 0.265 50 P C 0.098 177.128 177.300 -0.451 0.000 1.193 50 P CA 0.261 62.852 63.100 -0.848 0.000 0.765 50 P CB 0.874 31.967 31.700 -1.012 0.000 0.823 51 S N 0.535 116.033 115.700 -0.337 0.000 2.481 51 S HA 0.062 4.532 4.470 -0.000 0.000 0.231 51 S C 0.720 175.210 174.600 -0.184 0.000 0.996 51 S CA 0.526 58.604 58.200 -0.203 0.000 0.942 51 S CB -0.204 62.913 63.200 -0.139 0.000 0.768 51 S HN 0.485 nan 8.310 nan 0.000 0.520 52 S N -0.011 115.545 115.700 -0.239 0.000 2.558 52 S HA 0.620 5.090 4.470 -0.000 0.000 0.277 52 S C -1.382 173.076 174.600 -0.237 0.000 1.143 52 S CA -0.949 57.138 58.200 -0.189 0.000 0.865 52 S CB 1.072 64.188 63.200 -0.139 0.000 1.102 52 S HN 0.718 nan 8.310 nan 0.000 0.454 53 I N 0.832 121.306 120.570 -0.161 0.000 2.865 53 I HA 0.966 5.136 4.170 -0.000 0.000 0.302 53 I C -0.798 175.314 176.117 -0.008 0.000 1.140 53 I CA -0.621 60.605 61.300 -0.123 0.000 1.021 53 I CB 2.192 40.108 38.000 -0.139 0.000 1.233 53 I HN 0.769 nan 8.210 nan 0.000 0.427 54 S N 2.725 118.466 115.700 0.067 0.000 2.567 54 S HA 0.811 5.281 4.470 -0.000 0.000 0.270 54 S C -1.764 172.963 174.600 0.212 0.000 1.152 54 S CA -0.740 57.467 58.200 0.012 0.000 0.835 54 S CB 1.219 64.337 63.200 -0.137 0.000 1.115 54 S HN 1.282 nan 8.310 nan 0.000 0.459 55 W N -0.020 121.190 121.300 -0.151 0.000 3.248 55 W HA 0.666 5.326 4.660 -0.000 0.000 0.311 55 W C -1.836 174.557 176.519 -0.210 0.000 1.258 55 W CA -0.748 56.507 57.345 -0.150 0.000 1.191 55 W CB 0.198 29.579 29.460 -0.132 0.000 1.389 55 W HN 0.485 nan 8.180 nan 0.000 0.561 56 D N 1.584 121.890 120.400 -0.157 0.000 2.417 56 D HA 0.381 5.021 4.640 -0.000 0.000 0.250 56 D C 1.237 177.260 176.300 -0.462 0.000 1.166 56 D CA 2.069 55.868 54.000 -0.335 0.000 0.881 56 D CB 1.154 41.777 40.800 -0.295 0.000 1.164 56 D HN 1.109 nan 8.370 nan 0.000 0.467 57 G N 1.724 110.327 108.800 -0.328 0.000 2.175 57 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 57 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 57 G C 0.498 175.290 174.900 -0.179 0.000 0.982 57 G CA 0.232 45.223 45.100 -0.182 0.000 0.641 57 G HN 0.636 nan 8.290 nan 0.000 0.527 58 L N -0.598 120.252 121.223 -0.622 0.000 2.525 58 L HA 0.676 5.016 4.340 -0.000 0.000 0.278 58 L C -0.368 176.320 176.870 -0.304 0.000 1.218 58 L CA -0.104 54.209 54.840 -0.878 0.000 0.878 58 L CB 0.938 41.877 42.059 -1.866 0.000 1.127 58 L HN 0.055 nan 8.230 nan 0.000 0.492 59 D N 5.151 125.568 120.400 0.030 0.000 2.481 59 D HA 0.361 5.001 4.640 -0.000 0.000 0.246 59 D C -1.828 174.549 176.300 0.129 0.000 1.109 59 D CA -2.288 51.767 54.000 0.091 0.000 0.845 59 D CB 2.023 42.923 40.800 0.168 0.000 1.160 59 D HN 0.411 nan 8.370 nan 0.000 0.534 60 P HA 0.004 nan 4.420 nan 0.000 0.229 60 P C 0.942 178.279 177.300 0.063 0.000 1.150 60 P CA 0.490 63.611 63.100 0.035 0.000 0.765 60 P CB 0.324 32.017 31.700 -0.013 0.000 0.783 61 G N -1.001 107.837 108.800 0.063 0.000 3.126 61 G HA2 0.071 4.031 3.960 -0.000 0.000 0.224 61 G HA3 0.071 4.031 3.960 -0.000 0.000 0.224 61 G C 0.485 175.401 174.900 0.027 0.000 1.142 61 G CA -0.121 45.002 45.100 0.039 0.000 0.759 61 G HN 0.233 nan 8.290 nan 0.000 0.550 62 K N -0.113 120.312 120.400 0.042 0.000 2.238 62 K HA 0.658 4.978 4.320 -0.000 0.000 0.239 62 K C -0.994 175.516 176.600 -0.150 0.000 0.987 62 K CA -0.738 55.483 56.287 -0.109 0.000 0.857 62 K CB 2.300 34.643 32.500 -0.262 0.000 1.154 62 K HN -0.057 nan 8.250 nan 0.000 0.439 63 L N 1.929 122.985 121.223 -0.278 0.000 2.325 63 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 63 L C -1.083 175.599 176.870 -0.314 0.000 1.023 63 L CA -0.785 53.971 54.840 -0.140 0.000 0.811 63 L CB 0.589 42.614 42.059 -0.056 0.000 1.249 63 L HN 0.522 nan 8.230 nan 0.000 0.431 64 Y N -0.307 120.080 120.300 0.145 0.000 2.581 64 Y HA 0.455 5.005 4.550 -0.000 0.000 0.345 64 Y C -0.042 175.942 175.900 0.139 0.000 1.036 64 Y CA -0.903 57.292 58.100 0.157 0.000 1.042 64 Y CB 2.357 40.936 38.460 0.199 0.000 1.289 64 Y HN 0.330 nan 8.280 nan 0.000 0.471 65 T N 3.328 118.090 114.554 0.346 0.000 2.771 65 T HA 0.487 4.837 4.350 -0.000 0.000 0.281 65 T C -1.382 173.499 174.700 0.302 0.000 0.982 65 T CA -0.439 61.838 62.100 0.296 0.000 0.978 65 T CB 0.732 69.807 68.868 0.344 0.000 0.930 65 T HN 0.359 nan 8.240 nan 0.000 0.447 66 L N 5.459 126.807 121.223 0.209 0.000 2.322 66 L HA 0.799 5.139 4.340 -0.000 0.000 0.281 66 L C -1.160 175.832 176.870 0.204 0.000 1.014 66 L CA -0.490 54.486 54.840 0.226 0.000 0.815 66 L CB 1.358 43.558 42.059 0.235 0.000 1.247 66 L HN 0.446 nan 8.230 nan 0.000 0.421 67 V N 5.450 125.550 119.914 0.310 0.000 2.760 67 V HA 0.525 4.645 4.120 -0.000 0.000 0.309 67 V C -1.037 175.146 176.094 0.149 0.000 1.077 67 V CA -0.668 61.760 62.300 0.214 0.000 0.910 67 V CB 1.762 33.748 31.823 0.273 0.000 1.008 67 V HN 0.669 nan 8.190 nan 0.000 0.424 68 L N 3.552 124.743 121.223 -0.054 0.000 2.349 68 L HA 0.880 5.219 4.340 -0.000 0.000 0.278 68 L C -0.300 176.548 176.870 -0.037 0.000 0.996 68 L CA 0.517 55.136 54.840 -0.370 0.000 0.825 68 L CB 1.795 43.306 42.059 -0.913 0.000 1.243 68 L HN 0.817 nan 8.230 nan 0.000 0.412 69 T N 2.578 117.148 114.554 0.026 0.000 2.900 69 T HA 0.463 4.813 4.350 -0.000 0.000 0.295 69 T C -1.771 172.984 174.700 0.091 0.000 1.044 69 T CA -0.455 61.747 62.100 0.171 0.000 0.995 69 T CB 1.343 70.349 68.868 0.230 0.000 1.072 69 T HN 0.691 nan 8.240 nan 0.000 0.473 70 D N 3.635 124.138 120.400 0.172 0.000 2.453 70 D HA 0.421 5.061 4.640 -0.000 0.000 0.238 70 D C -1.511 174.784 176.300 -0.008 0.000 1.088 70 D CA -2.324 51.626 54.000 -0.084 0.000 0.854 70 D CB 1.858 42.571 40.800 -0.146 0.000 1.076 70 D HN 0.160 nan 8.370 nan 0.000 0.533 71 P HA 0.024 nan 4.420 nan 0.000 0.233 71 P C -0.446 176.804 177.300 -0.083 0.000 1.167 71 P CA 0.374 63.445 63.100 -0.049 0.000 0.770 71 P CB 0.417 32.074 31.700 -0.072 0.000 0.837 72 D N 0.738 121.033 120.400 -0.174 0.000 3.139 72 D HA 0.324 4.964 4.640 -0.000 0.000 0.268 72 D C 0.108 176.249 176.300 -0.265 0.000 1.322 72 D CA -0.083 53.749 54.000 -0.280 0.000 0.940 72 D CB 0.196 40.705 40.800 -0.484 0.000 1.050 72 D HN 0.087 nan 8.370 nan 0.000 0.503 73 A N 1.969 124.767 122.820 -0.037 0.000 2.258 73 A HA 0.490 4.810 4.320 -0.000 0.000 0.316 73 A C -1.729 175.935 177.584 0.134 0.000 1.279 73 A CA -1.272 50.822 52.037 0.095 0.000 0.876 73 A CB 1.524 20.664 19.000 0.234 0.000 1.170 73 A HN -0.041 nan 8.150 nan 0.000 0.520 74 P HA 0.044 nan 4.420 nan 0.000 0.251 74 P C 0.182 177.501 177.300 0.033 0.000 1.223 74 P CA 0.703 63.864 63.100 0.100 0.000 0.796 74 P CB 0.314 32.068 31.700 0.090 0.000 1.068 75 S N -1.777 113.856 115.700 -0.111 0.000 2.607 75 S HA 0.446 4.916 4.470 -0.000 0.000 0.273 75 S C 0.666 175.105 174.600 -0.269 0.000 1.148 75 S CA -0.881 57.171 58.200 -0.246 0.000 0.833 75 S CB 2.133 65.296 63.200 -0.062 0.000 1.130 75 S HN -0.174 nan 8.310 nan 0.000 0.470 76 R N 0.165 120.489 120.500 -0.294 0.000 2.235 76 R HA 0.111 4.451 4.340 -0.000 0.000 0.213 76 R C 0.955 177.192 176.300 -0.105 0.000 1.059 76 R CA 0.657 56.641 56.100 -0.194 0.000 0.997 76 R CB -0.056 30.139 30.300 -0.174 0.000 0.884 76 R HN 0.459 nan 8.270 nan 0.000 0.462 77 K N -0.143 120.210 120.400 -0.079 0.000 2.262 77 K HA -0.010 4.309 4.320 -0.000 0.000 0.200 77 K C -0.065 176.512 176.600 -0.037 0.000 1.049 77 K CA 0.716 56.975 56.287 -0.046 0.000 0.979 77 K CB 0.260 32.742 32.500 -0.030 0.000 0.773 77 K HN 0.059 nan 8.250 nan 0.000 0.474 78 D N 0.712 121.088 120.400 -0.040 0.000 2.656 78 D HA 0.109 4.749 4.640 -0.000 0.000 0.303 78 D C -2.559 173.732 176.300 -0.016 0.000 1.199 78 D CA -1.840 52.147 54.000 -0.023 0.000 0.797 78 D CB 0.868 41.660 40.800 -0.014 0.000 1.170 78 D HN -0.133 nan 8.370 nan 0.000 0.509 79 P HA 0.079 nan 4.420 nan 0.000 0.235 79 P C 0.533 177.866 177.300 0.056 0.000 1.765 79 P CA -0.117 62.985 63.100 0.002 0.000 1.034 79 P CB 0.375 32.060 31.700 -0.026 0.000 1.984 80 K N 0.122 120.567 120.400 0.074 0.000 2.057 80 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 80 K C 1.094 177.820 176.600 0.210 0.000 1.049 80 K CA 1.202 57.546 56.287 0.095 0.000 0.931 80 K CB -0.232 32.297 32.500 0.048 0.000 0.714 80 K HN 0.226 nan 8.250 nan 0.000 0.440 81 F N 1.922 121.904 119.950 0.054 0.000 2.660 81 F HA 0.142 4.669 4.527 -0.000 0.000 0.302 81 F C 0.464 176.335 175.800 0.119 0.000 1.103 81 F CA -1.115 56.944 58.000 0.098 0.000 1.340 81 F CB -0.409 38.681 39.000 0.151 0.000 1.048 81 F HN -0.164 nan 8.300 nan 0.000 0.551 82 R N 2.494 123.105 120.500 0.186 0.000 2.494 82 R HA -0.044 4.295 4.340 -0.000 0.000 0.291 82 R C -0.435 175.892 176.300 0.045 0.000 0.953 82 R CA 0.593 56.744 56.100 0.085 0.000 1.098 82 R CB 0.151 30.481 30.300 0.049 0.000 0.911 82 R HN 0.332 nan 8.270 nan 0.000 0.407 83 E N 3.695 123.921 120.200 0.042 0.000 2.235 83 E HA 0.162 4.512 4.350 -0.000 0.000 0.265 83 E C -1.400 175.268 176.600 0.114 0.000 0.940 83 E CA -0.806 55.651 56.400 0.095 0.000 0.819 83 E CB 1.118 30.894 29.700 0.127 0.000 1.206 83 E HN 0.540 nan 8.360 nan 0.000 0.409 84 W N 4.299 125.569 121.300 -0.049 0.000 2.316 84 W HA 0.125 4.785 4.660 -0.000 0.000 0.308 84 W C -0.263 176.201 176.519 -0.091 0.000 1.106 84 W CA -0.360 56.895 57.345 -0.149 0.000 1.262 84 W CB 0.651 30.013 29.460 -0.162 0.000 1.233 84 W HN 0.514 nan 8.180 nan 0.000 0.447 85 H N 3.449 122.279 119.070 -0.401 0.000 2.502 85 H HA 0.262 4.818 4.556 -0.000 0.000 0.327 85 H C -0.021 175.036 175.328 -0.451 0.000 1.099 85 H CA -0.031 55.791 56.048 -0.376 0.000 1.323 85 H CB 1.081 30.341 29.762 -0.836 0.000 1.450 85 H HN 0.629 nan 8.280 nan 0.000 0.502 86 H N 2.390 121.368 119.070 -0.153 0.000 2.639 86 H HA 0.092 4.648 4.556 -0.000 0.000 0.267 86 H C -0.579 174.672 175.328 -0.128 0.000 0.958 86 H CA 0.307 56.280 56.048 -0.125 0.000 1.221 86 H CB 0.847 30.561 29.762 -0.079 0.000 1.446 86 H HN 0.395 nan 8.280 nan 0.000 0.512 87 F N 1.098 120.956 119.950 -0.153 0.000 2.635 87 F HA 0.402 4.929 4.527 -0.000 0.000 0.314 87 F C -2.062 173.731 175.800 -0.012 0.000 1.119 87 F CA -1.321 56.655 58.000 -0.040 0.000 1.000 87 F CB 1.553 40.626 39.000 0.122 0.000 1.278 87 F HN -0.186 nan 8.300 nan 0.000 0.446 88 L N 6.794 127.815 121.223 -0.336 0.000 2.482 88 L HA 0.814 5.154 4.340 -0.000 0.000 0.269 88 L C -1.914 174.691 176.870 -0.441 0.000 0.967 88 L CA -0.486 54.132 54.840 -0.369 0.000 0.851 88 L CB 1.792 43.650 42.059 -0.335 0.000 1.242 88 L HN 0.350 nan 8.230 nan 0.000 0.404 89 V N 5.220 124.904 119.914 -0.383 0.000 2.638 89 V HA 0.813 4.933 4.120 -0.000 0.000 0.306 89 V C -0.348 175.726 176.094 -0.034 0.000 1.052 89 V CA -0.586 61.573 62.300 -0.235 0.000 0.885 89 V CB 1.972 33.624 31.823 -0.286 0.000 0.999 89 V HN 0.628 nan 8.190 nan 0.000 0.424 90 V N 1.019 120.937 119.914 0.006 0.000 3.046 90 V HA 0.709 4.829 4.120 -0.000 0.000 0.316 90 V C 0.199 176.323 176.094 0.049 0.000 1.104 90 V CA -1.003 61.329 62.300 0.053 0.000 1.006 90 V CB 1.884 33.724 31.823 0.028 0.000 1.058 90 V HN 0.842 nan 8.190 nan 0.000 0.440 91 N N 0.133 118.867 118.700 0.057 0.000 2.735 91 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 91 N C -0.317 175.248 175.510 0.091 0.000 1.083 91 N CA 1.373 54.455 53.050 0.053 0.000 0.703 91 N CB -0.939 37.560 38.487 0.021 0.000 1.005 91 N HN 1.015 nan 8.380 nan 0.000 0.550 92 M N 0.865 120.555 119.600 0.150 0.000 2.146 92 M HA 0.083 4.563 4.480 -0.000 0.000 0.352 92 M C -0.061 176.393 176.300 0.257 0.000 1.343 92 M CA -0.002 55.414 55.300 0.193 0.000 1.115 92 M CB 0.413 33.151 32.600 0.232 0.000 1.657 92 M HN -0.055 nan 8.290 nan 0.000 0.471 93 K N 4.819 125.333 120.400 0.191 0.000 2.316 93 K HA 0.434 4.754 4.320 -0.000 0.000 0.289 93 K C 0.788 177.522 176.600 0.223 0.000 1.070 93 K CA 0.277 56.677 56.287 0.189 0.000 0.928 93 K CB 0.381 32.944 32.500 0.106 0.000 1.039 93 K HN 0.991 nan 8.250 nan 0.000 0.480 94 G N 3.690 112.697 108.800 0.345 0.000 2.583 94 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.292 94 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.292 94 G C 0.250 175.221 174.900 0.118 0.000 1.203 94 G CA 0.478 45.694 45.100 0.194 0.000 0.987 94 G HN 0.804 nan 8.290 nan 0.000 0.554 95 N N 1.304 119.972 118.700 -0.053 0.000 2.273 95 N HA 0.191 4.931 4.740 -0.000 0.000 0.231 95 N C -0.047 175.499 175.510 0.060 0.000 1.134 95 N CA 0.741 53.810 53.050 0.032 0.000 0.856 95 N CB 0.561 38.953 38.487 -0.158 0.000 1.068 95 N HN 0.510 nan 8.380 nan 0.000 0.510 96 D N 1.408 121.850 120.400 0.070 0.000 2.435 96 D HA 0.153 4.793 4.640 -0.000 0.000 0.230 96 D C 1.257 177.620 176.300 0.105 0.000 1.215 96 D CA -0.380 53.658 54.000 0.064 0.000 0.947 96 D CB 0.167 40.998 40.800 0.053 0.000 1.048 96 D HN 0.191 nan 8.370 nan 0.000 0.512 97 I N 1.780 122.418 120.570 0.114 0.000 2.264 97 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 97 I C 2.316 178.525 176.117 0.153 0.000 1.111 97 I CA 1.110 62.510 61.300 0.166 0.000 1.382 97 I CB -0.396 37.734 38.000 0.218 0.000 1.060 97 I HN 0.340 nan 8.210 nan 0.000 0.418 98 S N 0.285 116.053 115.700 0.113 0.000 2.507 98 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 98 S C 1.937 176.586 174.600 0.081 0.000 0.988 98 S CA 0.948 59.205 58.200 0.096 0.000 0.944 98 S CB -0.617 62.621 63.200 0.065 0.000 0.762 98 S HN 0.588 nan 8.310 nan 0.000 0.526 99 S N 0.646 116.394 115.700 0.081 0.000 2.528 99 S HA 0.348 4.818 4.470 -0.000 0.000 0.219 99 S C 1.101 175.744 174.600 0.073 0.000 0.985 99 S CA -0.018 58.224 58.200 0.070 0.000 0.914 99 S CB -0.616 62.626 63.200 0.070 0.000 0.776 99 S HN 0.644 nan 8.310 nan 0.000 0.526 100 G N 0.553 109.404 108.800 0.084 0.000 2.588 100 G HA2 0.485 4.445 3.960 -0.000 0.000 0.281 100 G HA3 0.485 4.445 3.960 -0.000 0.000 0.281 100 G C -0.859 174.070 174.900 0.050 0.000 1.236 100 G CA -0.538 44.605 45.100 0.071 0.000 0.969 100 G HN 0.254 nan 8.290 nan 0.000 0.504 101 T N 0.460 115.031 114.554 0.029 0.000 2.744 101 T HA 0.347 4.697 4.350 -0.000 0.000 0.291 101 T C 0.167 174.865 174.700 -0.004 0.000 0.957 101 T CA -0.235 61.876 62.100 0.018 0.000 1.002 101 T CB 1.341 70.215 68.868 0.009 0.000 0.919 101 T HN 0.264 nan 8.240 nan 0.000 0.468 102 V N 6.261 126.182 119.914 0.012 0.000 2.387 102 V HA 0.116 4.236 4.120 -0.000 0.000 0.260 102 V C 1.376 177.461 176.094 -0.015 0.000 1.054 102 V CA 0.058 62.354 62.300 -0.008 0.000 0.967 102 V CB 0.004 31.880 31.823 0.087 0.000 1.036 102 V HN 0.871 nan 8.190 nan 0.000 0.481 103 L N 2.858 124.045 121.223 -0.060 0.000 2.209 103 L HA 0.131 4.470 4.340 -0.000 0.000 0.207 103 L C 0.717 177.557 176.870 -0.048 0.000 1.094 103 L CA 0.857 55.669 54.840 -0.046 0.000 0.790 103 L CB 0.087 42.109 42.059 -0.062 0.000 0.932 103 L HN 0.606 nan 8.230 nan 0.000 0.447 104 S N -0.187 115.475 115.700 -0.064 0.000 2.779 104 S HA 0.245 4.715 4.470 -0.000 0.000 0.293 104 S C -0.427 174.229 174.600 0.093 0.000 1.150 104 S CA -0.737 57.431 58.200 -0.053 0.000 1.057 104 S CB 1.949 65.061 63.200 -0.148 0.000 1.021 104 S HN 0.027 nan 8.310 nan 0.000 0.485 105 E N 1.533 121.805 120.200 0.120 0.000 2.437 105 E HA -0.036 4.314 4.350 -0.000 0.000 0.263 105 E C -0.495 176.294 176.600 0.316 0.000 1.030 105 E CA 0.230 56.782 56.400 0.254 0.000 0.934 105 E CB 0.316 30.108 29.700 0.153 0.000 0.943 105 E HN 0.664 nan 8.360 nan 0.000 0.444 106 Y N 2.160 122.607 120.300 0.244 0.000 2.544 106 Y HA 0.111 4.661 4.550 -0.000 0.000 0.330 106 Y C -0.456 175.477 175.900 0.054 0.000 1.136 106 Y CA 0.040 58.129 58.100 -0.019 0.000 1.417 106 Y CB 0.487 38.601 38.460 -0.576 0.000 1.229 106 Y HN 0.069 nan 8.280 nan 0.000 0.532 107 V N 7.018 126.637 119.914 -0.492 0.000 2.531 107 V HA 0.495 4.615 4.120 -0.000 0.000 0.301 107 V C 0.630 176.524 176.094 -0.333 0.000 1.034 107 V CA -0.575 61.625 62.300 -0.165 0.000 0.865 107 V CB 1.285 33.181 31.823 0.123 0.000 0.995 107 V HN 1.054 nan 8.190 nan 0.000 0.424 108 G N 2.630 111.383 108.800 -0.078 0.000 2.631 108 G HA2 0.311 4.271 3.960 -0.000 0.000 0.271 108 G HA3 0.311 4.271 3.960 -0.000 0.000 0.271 108 G C 0.122 174.971 174.900 -0.085 0.000 1.302 108 G CA -0.318 44.760 45.100 -0.037 0.000 1.002 108 G HN 0.670 nan 8.290 nan 0.000 0.519 109 S N -0.966 114.585 115.700 -0.249 0.000 2.505 109 S HA 0.471 4.941 4.470 -0.000 0.000 0.276 109 S C 0.709 175.204 174.600 -0.176 0.000 1.274 109 S CA 0.218 58.215 58.200 -0.337 0.000 1.053 109 S CB 1.337 64.123 63.200 -0.691 0.000 0.919 109 S HN 0.989 nan 8.310 nan 0.000 0.490 110 G N 4.014 112.773 108.800 -0.069 0.000 4.951 110 G HA2 0.345 4.305 3.960 -0.000 0.000 0.282 110 G HA3 0.345 4.305 3.960 -0.000 0.000 0.282 110 G C -2.918 171.963 174.900 -0.032 0.000 1.301 110 G CA -1.090 43.924 45.100 -0.144 0.000 0.975 110 G HN 0.439 nan 8.290 nan 0.000 0.589 111 P HA 0.246 nan 4.420 nan 0.000 0.271 111 P C -2.792 174.557 177.300 0.082 0.000 1.220 111 P CA -1.334 61.633 63.100 -0.222 0.000 0.768 111 P CB 1.492 32.786 31.700 -0.678 0.000 0.848 112 P HA 0.102 nan 4.420 nan 0.000 0.270 112 P C 0.104 177.501 177.300 0.162 0.000 1.223 112 P CA -0.014 63.241 63.100 0.258 0.000 0.785 112 P CB 0.402 32.197 31.700 0.158 0.000 0.923 113 K N 2.023 122.384 120.400 -0.065 0.000 2.448 113 K HA -0.041 4.278 4.320 -0.000 0.000 0.278 113 K C 0.257 176.747 176.600 -0.182 0.000 1.009 113 K CA 0.563 56.578 56.287 -0.454 0.000 0.995 113 K CB -0.186 31.752 32.500 -0.936 0.000 0.917 113 K HN 0.505 nan 8.250 nan 0.000 0.481 114 D N 0.756 121.086 120.400 -0.117 0.000 2.911 114 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 114 D C 0.594 176.911 176.300 0.029 0.000 1.041 114 D CA 1.887 55.859 54.000 -0.047 0.000 1.013 114 D CB -1.106 39.644 40.800 -0.084 0.000 1.093 114 D HN 0.802 nan 8.370 nan 0.000 0.431 115 T N -1.588 113.021 114.554 0.093 0.000 3.194 115 T HA 0.430 4.780 4.350 -0.000 0.000 0.251 115 T C 1.250 176.074 174.700 0.206 0.000 1.132 115 T CA 1.080 63.279 62.100 0.165 0.000 1.028 115 T CB 0.639 69.684 68.868 0.295 0.000 0.976 115 T HN 0.791 nan 8.240 nan 0.000 0.535 116 G N 1.517 110.414 108.800 0.161 0.000 2.593 116 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.237 116 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.237 116 G C -0.619 174.424 174.900 0.239 0.000 1.312 116 G CA -0.446 44.747 45.100 0.155 0.000 0.896 116 G HN 0.612 nan 8.290 nan 0.000 0.574 117 L N 1.320 122.664 121.223 0.201 0.000 2.349 117 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 117 L C 0.766 177.815 176.870 0.297 0.000 1.115 117 L CA -0.456 54.513 54.840 0.214 0.000 0.820 117 L CB 0.750 42.883 42.059 0.124 0.000 1.135 117 L HN 0.585 nan 8.230 nan 0.000 0.445 118 H N 3.155 122.234 119.070 0.015 0.000 2.492 118 H HA 0.406 4.962 4.556 -0.000 0.000 0.345 118 H C -0.604 174.528 175.328 -0.326 0.000 1.136 118 H CA -1.133 54.808 56.048 -0.179 0.000 1.202 118 H CB 1.740 31.335 29.762 -0.278 0.000 1.524 118 H HN 0.473 nan 8.280 nan 0.000 0.506 119 R N 2.191 122.496 120.500 -0.325 0.000 2.340 119 R HA 0.174 4.514 4.340 -0.000 0.000 0.300 119 R C -1.119 174.744 176.300 -0.729 0.000 1.069 119 R CA -0.096 55.782 56.100 -0.369 0.000 0.984 119 R CB 0.492 30.631 30.300 -0.268 0.000 1.003 119 R HN 0.493 nan 8.270 nan 0.000 0.459 120 Y N 1.294 121.269 120.300 -0.542 0.000 2.326 120 Y HA 0.299 4.848 4.550 -0.000 0.000 0.331 120 Y C -0.234 175.400 175.900 -0.443 0.000 0.962 120 Y CA -0.963 56.724 58.100 -0.688 0.000 1.167 120 Y CB 1.733 39.315 38.460 -1.464 0.000 1.148 120 Y HN 0.198 nan 8.280 nan 0.000 0.463 121 V N 3.391 123.223 119.914 -0.136 0.000 2.347 121 V HA 0.223 4.343 4.120 -0.000 0.000 0.280 121 V C -0.771 175.396 176.094 0.121 0.000 1.021 121 V CA -1.141 61.182 62.300 0.039 0.000 0.847 121 V CB 0.453 32.303 31.823 0.045 0.000 0.990 121 V HN 0.707 nan 8.190 nan 0.000 0.444 122 W N 5.681 127.136 121.300 0.259 0.000 2.351 122 W HA 0.719 5.379 4.660 -0.000 0.000 0.311 122 W C -0.362 176.277 176.519 0.201 0.000 1.168 122 W CA -0.264 57.240 57.345 0.265 0.000 1.200 122 W CB 1.148 30.777 29.460 0.280 0.000 1.221 122 W HN 0.360 nan 8.180 nan 0.000 0.519 123 L N 3.909 125.376 121.223 0.407 0.000 2.445 123 L HA 0.669 5.009 4.340 -0.000 0.000 0.262 123 L C -0.839 176.031 176.870 0.000 0.000 0.974 123 L CA -1.286 53.629 54.840 0.125 0.000 0.822 123 L CB 1.886 44.020 42.059 0.125 0.000 1.339 123 L HN -0.033 nan 8.230 nan 0.000 0.409 124 V N 1.487 121.201 119.914 -0.333 0.000 2.588 124 V HA 0.497 4.617 4.120 -0.000 0.000 0.304 124 V C -1.299 174.504 176.094 -0.484 0.000 1.042 124 V CA -0.710 61.373 62.300 -0.362 0.000 0.877 124 V CB 1.720 33.077 31.823 -0.777 0.000 0.996 124 V HN 0.440 nan 8.190 nan 0.000 0.425 125 Y N 1.361 121.703 120.300 0.070 0.000 2.393 125 Y HA 0.475 5.025 4.550 -0.000 0.000 0.341 125 Y C 0.379 176.406 175.900 0.212 0.000 0.988 125 Y CA -0.646 57.525 58.100 0.119 0.000 1.078 125 Y CB 1.711 40.245 38.460 0.125 0.000 1.203 125 Y HN 0.634 nan 8.280 nan 0.000 0.453 126 E N 2.894 123.286 120.200 0.321 0.000 2.313 126 E HA 0.185 4.535 4.350 -0.000 0.000 0.276 126 E C -1.075 175.558 176.600 0.055 0.000 1.031 126 E CA -0.398 56.083 56.400 0.134 0.000 0.857 126 E CB 0.754 30.528 29.700 0.125 0.000 1.040 126 E HN 0.652 nan 8.360 nan 0.000 0.408 127 Q N 2.432 122.190 119.800 -0.069 0.000 2.235 127 Q HA 0.153 4.493 4.340 -0.000 0.000 0.256 127 Q C 0.219 176.185 176.000 -0.057 0.000 0.951 127 Q CA -0.407 55.376 55.803 -0.033 0.000 0.890 127 Q CB 1.689 30.404 28.738 -0.038 0.000 1.279 127 Q HN 0.559 nan 8.270 nan 0.000 0.444 128 E N 0.558 120.747 120.200 -0.019 0.000 2.170 128 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 128 E C 0.384 176.969 176.600 -0.026 0.000 0.981 128 E CA 0.622 57.010 56.400 -0.020 0.000 0.830 128 E CB 0.420 30.119 29.700 -0.003 0.000 0.775 128 E HN 0.473 nan 8.360 nan 0.000 0.470 129 Q N -0.030 119.758 119.800 -0.021 0.000 2.687 129 Q HA 0.402 4.742 4.340 -0.000 0.000 0.305 129 Q C -3.016 172.970 176.000 -0.024 0.000 1.006 129 Q CA -2.497 53.294 55.803 -0.020 0.000 0.763 129 Q CB 0.689 29.421 28.738 -0.010 0.000 1.506 129 Q HN -0.268 nan 8.270 nan 0.000 0.459 130 P HA 0.167 nan 4.420 nan 0.000 0.267 130 P C -0.687 176.590 177.300 -0.039 0.000 1.200 130 P CA 0.141 63.226 63.100 -0.025 0.000 0.772 130 P CB 0.378 32.069 31.700 -0.015 0.000 0.855 131 L N 2.672 123.852 121.223 -0.072 0.000 2.334 131 L HA 0.409 4.749 4.340 -0.000 0.000 0.275 131 L C 0.814 177.609 176.870 -0.124 0.000 1.036 131 L CA -0.348 54.406 54.840 -0.143 0.000 0.807 131 L CB 1.278 43.167 42.059 -0.283 0.000 1.231 131 L HN 0.407 nan 8.230 nan 0.000 0.438 132 N N 1.826 120.457 118.700 -0.116 0.000 2.851 132 N HA 0.246 4.986 4.740 -0.000 0.000 0.248 132 N C -1.067 174.408 175.510 -0.059 0.000 1.221 132 N CA -0.577 52.438 53.050 -0.059 0.000 0.847 132 N CB 0.746 39.229 38.487 -0.006 0.000 1.150 132 N HN 0.562 nan 8.380 nan 0.000 0.507 133 C N 1.670 120.900 119.300 -0.117 0.000 2.593 133 C HA 0.137 4.597 4.460 -0.000 0.000 0.409 133 C C 1.536 176.582 174.990 0.093 0.000 1.304 133 C CA -0.672 58.320 59.018 -0.043 0.000 2.007 133 C CB 0.349 28.049 27.740 -0.068 0.000 2.614 133 C HN 0.639 nan 8.230 nan 0.000 0.585 134 D N 0.632 121.139 120.400 0.178 0.000 2.336 134 D HA 0.019 4.659 4.640 -0.000 0.000 0.228 134 D C 0.083 176.459 176.300 0.126 0.000 1.120 134 D CA 0.021 54.094 54.000 0.123 0.000 0.839 134 D CB -0.005 40.856 40.800 0.102 0.000 0.932 134 D HN 0.549 nan 8.370 nan 0.000 0.509 135 E N 2.380 122.679 120.200 0.166 0.000 2.383 135 E HA 0.224 4.574 4.350 -0.000 0.000 0.264 135 E C -2.034 174.613 176.600 0.078 0.000 1.050 135 E CA -1.498 54.987 56.400 0.143 0.000 0.896 135 E CB 0.481 30.296 29.700 0.192 0.000 0.982 135 E HN 0.180 nan 8.360 nan 0.000 0.424 136 P HA 0.049 nan 4.420 nan 0.000 0.271 136 P C -0.543 176.767 177.300 0.016 0.000 1.220 136 P CA -0.157 62.962 63.100 0.031 0.000 0.768 136 P CB 0.474 32.188 31.700 0.023 0.000 0.848 137 I N 4.497 125.075 120.570 0.014 0.000 2.421 137 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 137 I C 0.828 176.942 176.117 -0.004 0.000 1.089 137 I CA -0.103 61.201 61.300 0.007 0.000 1.354 137 I CB -0.681 37.328 38.000 0.016 0.000 1.413 137 I HN 0.222 nan 8.210 nan 0.000 0.513 138 L N 6.416 127.624 121.223 -0.024 0.000 2.275 138 L HA 0.359 4.699 4.340 -0.000 0.000 0.288 138 L C 0.868 177.724 176.870 -0.023 0.000 1.046 138 L CA -0.436 54.374 54.840 -0.049 0.000 0.805 138 L CB 1.421 43.403 42.059 -0.129 0.000 1.193 138 L HN 0.663 nan 8.230 nan 0.000 0.426 139 S N 0.924 116.620 115.700 -0.007 0.000 2.681 139 S HA 0.187 4.657 4.470 -0.000 0.000 0.270 139 S C 0.509 175.118 174.600 0.016 0.000 1.209 139 S CA -0.648 57.564 58.200 0.021 0.000 0.988 139 S CB 1.069 64.288 63.200 0.031 0.000 1.006 139 S HN 0.736 nan 8.310 nan 0.000 0.558 140 N N -0.585 118.144 118.700 0.049 0.000 2.322 140 N HA 0.152 4.892 4.740 -0.000 0.000 0.216 140 N C -0.112 175.439 175.510 0.069 0.000 1.144 140 N CA -0.378 52.709 53.050 0.062 0.000 0.830 140 N CB -0.170 38.371 38.487 0.090 0.000 1.034 140 N HN 0.644 nan 8.380 nan 0.000 0.484 141 K N -0.384 120.049 120.400 0.055 0.000 2.593 141 K HA 0.215 4.535 4.320 -0.000 0.000 0.208 141 K C -0.591 176.044 176.600 0.058 0.000 1.051 141 K CA -0.294 56.027 56.287 0.057 0.000 1.111 141 K CB 0.435 32.963 32.500 0.047 0.000 0.849 141 K HN 0.195 nan 8.250 nan 0.000 0.479 142 S N -1.513 114.225 115.700 0.064 0.000 2.556 142 S HA 0.321 4.791 4.470 -0.000 0.000 0.280 142 S C 0.023 174.675 174.600 0.086 0.000 1.141 142 S CA -0.633 57.608 58.200 0.067 0.000 0.883 142 S CB 1.269 64.492 63.200 0.038 0.000 1.103 142 S HN 0.201 nan 8.310 nan 0.000 0.453 143 G N 1.607 110.492 108.800 0.142 0.000 3.233 143 G HA2 0.202 4.162 3.960 -0.000 0.000 0.227 143 G HA3 0.202 4.162 3.960 -0.000 0.000 0.227 143 G C -0.295 174.650 174.900 0.076 0.000 1.175 143 G CA -0.235 45.003 45.100 0.229 0.000 0.781 143 G HN 0.692 nan 8.290 nan 0.000 0.542 144 D N 1.333 121.745 120.400 0.020 0.000 2.389 144 D HA 0.105 4.745 4.640 -0.000 0.000 0.247 144 D C 0.732 176.979 176.300 -0.088 0.000 1.128 144 D CA -0.016 53.986 54.000 0.002 0.000 0.884 144 D CB 0.615 41.424 40.800 0.015 0.000 1.194 144 D HN 0.076 nan 8.370 nan 0.000 0.441 145 N N 1.098 119.762 118.700 -0.060 0.000 2.828 145 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 145 N C 0.932 176.315 175.510 -0.212 0.000 1.044 145 N CA 0.522 53.521 53.050 -0.086 0.000 0.851 145 N CB -0.350 38.109 38.487 -0.046 0.000 1.136 145 N HN 0.454 nan 8.380 nan 0.000 0.572 146 R N 0.597 120.796 120.500 -0.501 0.000 2.066 146 R HA 0.103 4.443 4.340 -0.000 0.000 0.224 146 R C 1.675 177.385 176.300 -0.983 0.000 1.122 146 R CA 1.181 56.623 56.100 -1.097 0.000 0.974 146 R CB -0.585 28.489 30.300 -2.043 0.000 0.871 146 R HN 0.237 nan 8.270 nan 0.000 0.435 147 G N 0.671 108.828 108.800 -1.072 0.000 2.653 147 G HA2 0.062 4.022 3.960 -0.000 0.000 0.265 147 G HA3 0.062 4.022 3.960 -0.000 0.000 0.265 147 G C -0.201 174.257 174.900 -0.737 0.000 1.237 147 G CA -0.304 43.898 45.100 -1.497 0.000 0.946 147 G HN 0.214 nan 8.290 nan 0.000 0.522 148 K N -1.874 118.204 120.400 -0.538 0.000 3.013 148 K HA -0.247 4.073 4.320 -0.000 0.000 0.275 148 K C 0.101 176.682 176.600 -0.031 0.000 1.086 148 K CA 0.535 56.772 56.287 -0.084 0.000 0.814 148 K CB -1.256 31.286 32.500 0.070 0.000 1.212 148 K HN 0.273 nan 8.250 nan 0.000 0.468 149 F N 1.992 121.815 119.950 -0.212 0.000 2.459 149 F HA 0.161 4.688 4.527 -0.000 0.000 0.346 149 F C 0.443 176.166 175.800 -0.129 0.000 1.128 149 F CA 0.027 57.903 58.000 -0.206 0.000 1.268 149 F CB 0.622 39.454 39.000 -0.281 0.000 1.161 149 F HN -0.214 nan 8.300 nan 0.000 0.583 150 K N 6.008 125.930 120.400 -0.798 0.000 2.604 150 K HA 0.197 4.517 4.320 -0.000 0.000 0.247 150 K C 0.312 176.459 176.600 -0.755 0.000 0.956 150 K CA -0.343 55.621 56.287 -0.539 0.000 0.896 150 K CB 1.521 33.845 32.500 -0.294 0.000 1.131 150 K HN 0.623 nan 8.250 nan 0.000 0.440 151 V N 2.537 122.174 119.914 -0.462 0.000 2.594 151 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 151 V C 2.110 178.153 176.094 -0.084 0.000 1.069 151 V CA 2.415 64.598 62.300 -0.194 0.000 1.082 151 V CB -0.003 31.928 31.823 0.179 0.000 0.680 151 V HN 0.819 nan 8.190 nan 0.000 0.469 152 E N -0.289 119.865 120.200 -0.077 0.000 2.072 152 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 152 E C 2.097 178.623 176.600 -0.122 0.000 0.985 152 E CA 1.609 57.979 56.400 -0.051 0.000 0.801 152 E CB -0.163 29.530 29.700 -0.012 0.000 0.750 152 E HN 0.773 nan 8.360 nan 0.000 0.452 153 E N -0.131 119.965 120.200 -0.172 0.000 2.072 153 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 153 E C 1.900 178.366 176.600 -0.223 0.000 0.985 153 E CA 0.968 57.250 56.400 -0.196 0.000 0.801 153 E CB -0.287 29.289 29.700 -0.206 0.000 0.750 153 E HN 0.288 nan 8.360 nan 0.000 0.452 154 F N 2.957 122.680 119.950 -0.380 0.000 2.043 154 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 154 F C 2.478 178.151 175.800 -0.212 0.000 1.121 154 F CA 2.318 60.148 58.000 -0.284 0.000 1.199 154 F CB -0.114 38.735 39.000 -0.252 0.000 0.968 154 F HN -0.136 nan 8.300 nan 0.000 0.478 155 R N 0.568 120.935 120.500 -0.221 0.000 2.120 155 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 155 R C 1.832 177.918 176.300 -0.356 0.000 1.123 155 R CA 1.892 57.736 56.100 -0.428 0.000 0.975 155 R CB -0.996 28.808 30.300 -0.827 0.000 0.866 155 R HN 0.250 nan 8.270 nan 0.000 0.446 156 K N 0.685 120.906 120.400 -0.299 0.000 2.228 156 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 156 K C 1.920 178.261 176.600 -0.432 0.000 1.051 156 K CA 1.161 57.288 56.287 -0.266 0.000 0.960 156 K CB -0.052 32.341 32.500 -0.177 0.000 0.743 156 K HN 0.250 nan 8.250 nan 0.000 0.458 157 K N 0.360 120.428 120.400 -0.553 0.000 2.152 157 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 157 K C 0.567 176.526 176.600 -1.068 0.000 1.048 157 K CA 1.429 57.242 56.287 -0.790 0.000 0.933 157 K CB 0.061 32.031 32.500 -0.884 0.000 0.721 157 K HN 0.139 nan 8.250 nan 0.000 0.447 158 Y N 0.167 120.098 120.300 -0.614 0.000 2.658 158 Y HA 0.182 4.732 4.550 -0.000 0.000 0.276 158 Y C -0.415 175.298 175.900 -0.313 0.000 1.167 158 Y CA -0.350 57.458 58.100 -0.488 0.000 1.230 158 Y CB 0.050 38.240 38.460 -0.450 0.000 1.144 158 Y HN 0.150 nan 8.280 nan 0.000 0.529 159 H N -1.152 117.855 119.070 -0.104 0.000 2.862 159 H HA -0.174 4.382 4.556 -0.000 0.000 0.290 159 H C -0.312 174.993 175.328 -0.040 0.000 1.211 159 H CA 0.465 56.473 56.048 -0.067 0.000 1.140 159 H CB -1.831 27.906 29.762 -0.042 0.000 1.341 159 H HN 0.326 nan 8.280 nan 0.000 0.392 160 L N 0.429 121.646 121.223 -0.009 0.000 2.350 160 L HA 0.435 4.775 4.340 -0.000 0.000 0.275 160 L C 1.619 178.523 176.870 0.057 0.000 1.099 160 L CA 0.268 55.121 54.840 0.021 0.000 0.808 160 L CB 1.302 43.323 42.059 -0.064 0.000 1.149 160 L HN 0.267 nan 8.230 nan 0.000 0.442 161 G N 1.352 110.230 108.800 0.129 0.000 2.489 161 G HA2 0.482 4.442 3.960 -0.000 0.000 0.271 161 G HA3 0.482 4.442 3.960 -0.000 0.000 0.271 161 G C -0.087 174.941 174.900 0.212 0.000 1.427 161 G CA -0.194 44.983 45.100 0.127 0.000 1.057 161 G HN 0.787 nan 8.290 nan 0.000 0.532 162 A N -0.032 122.869 122.820 0.136 0.000 2.466 162 A HA 0.504 4.824 4.320 -0.000 0.000 0.238 162 A C -2.073 175.545 177.584 0.055 0.000 1.074 162 A CA -0.610 51.492 52.037 0.109 0.000 0.774 162 A CB -0.315 18.688 19.000 0.004 0.000 1.015 162 A HN 0.405 nan 8.150 nan 0.000 0.498 163 P HA 0.128 nan 4.420 nan 0.000 0.267 163 P C 1.068 178.179 177.300 -0.316 0.000 1.205 163 P CA 0.030 62.817 63.100 -0.521 0.000 0.765 163 P CB 0.504 31.833 31.700 -0.618 0.000 0.828 164 V N 1.195 120.959 119.914 -0.251 0.000 2.626 164 V HA 0.146 4.266 4.120 -0.000 0.000 0.252 164 V C 0.749 176.730 176.094 -0.189 0.000 1.067 164 V CA 1.525 63.755 62.300 -0.117 0.000 1.081 164 V CB -1.293 30.558 31.823 0.048 0.000 0.686 164 V HN 0.587 nan 8.190 nan 0.000 0.468 165 A N -1.497 121.087 122.820 -0.395 0.000 2.587 165 A HA 0.919 5.239 4.320 -0.000 0.000 0.293 165 A C -0.261 177.149 177.584 -0.289 0.000 1.087 165 A CA -0.082 51.754 52.037 -0.335 0.000 0.692 165 A CB 1.459 20.144 19.000 -0.526 0.000 1.291 165 A HN 1.418 nan 8.150 nan 0.000 0.407 166 G N -1.017 107.711 108.800 -0.120 0.000 2.519 166 G HA2 0.692 4.652 3.960 -0.000 0.000 0.292 166 G HA3 0.692 4.652 3.960 -0.000 0.000 0.292 166 G C -0.941 174.148 174.900 0.315 0.000 1.507 166 G CA 0.535 45.684 45.100 0.082 0.000 0.806 166 G HN 1.412 nan 8.290 nan 0.000 0.523 167 T N -1.982 112.871 114.554 0.498 0.000 2.648 167 T HA 0.669 5.019 4.350 -0.000 0.000 0.304 167 T C -1.774 173.198 174.700 0.452 0.000 1.312 167 T CA 0.205 62.603 62.100 0.498 0.000 1.023 167 T CB 1.344 70.425 68.868 0.355 0.000 1.612 167 T HN 1.863 nan 8.240 nan 0.000 0.487 168 C N 2.631 122.140 119.300 0.350 0.000 2.931 168 C HA 0.857 5.317 4.460 -0.000 0.000 0.370 168 C C -1.700 173.478 174.990 0.313 0.000 1.071 168 C CA -0.938 58.217 59.018 0.228 0.000 1.266 168 C CB -0.505 27.221 27.740 -0.023 0.000 1.691 168 C HN 0.804 nan 8.230 nan 0.000 0.511 169 F N 3.618 123.724 119.950 0.260 0.000 2.579 169 F HA 0.851 5.378 4.527 -0.000 0.000 0.324 169 F C -0.545 175.398 175.800 0.237 0.000 1.058 169 F CA -0.695 57.432 58.000 0.212 0.000 0.944 169 F CB 1.177 40.303 39.000 0.210 0.000 1.245 169 F HN 0.635 nan 8.300 nan 0.000 0.477 170 Q N 1.368 121.377 119.800 0.349 0.000 2.351 170 Q HA 0.859 5.199 4.340 -0.000 0.000 0.273 170 Q C -1.437 174.789 176.000 0.378 0.000 1.077 170 Q CA -1.580 54.379 55.803 0.259 0.000 0.843 170 Q CB 2.461 31.289 28.738 0.150 0.000 1.367 170 Q HN 1.048 nan 8.270 nan 0.000 0.449 171 A N 1.315 124.351 122.820 0.360 0.000 2.566 171 A HA 0.524 4.844 4.320 -0.000 0.000 0.297 171 A C -1.471 176.215 177.584 0.169 0.000 1.059 171 A CA -0.785 51.393 52.037 0.235 0.000 0.691 171 A CB 1.520 20.606 19.000 0.143 0.000 1.282 171 A HN 0.777 nan 8.150 nan 0.000 0.401 172 E N 0.705 120.957 120.200 0.088 0.000 2.316 172 E HA 0.545 4.895 4.350 -0.000 0.000 0.258 172 E C -0.413 176.228 176.600 0.068 0.000 0.952 172 E CA -0.938 55.508 56.400 0.076 0.000 0.818 172 E CB 0.991 30.762 29.700 0.118 0.000 1.260 172 E HN 0.731 nan 8.360 nan 0.000 0.416 173 W N 2.635 123.885 121.300 -0.083 0.000 2.274 173 W HA 0.025 4.685 4.660 0.000 0.000 0.345 173 W C -0.437 176.039 176.519 -0.072 0.000 1.265 173 W CA 1.148 58.439 57.345 -0.090 0.000 1.293 173 W CB 0.548 29.968 29.460 -0.066 0.000 1.175 173 W HN 0.686 nan 8.180 nan 0.000 0.577 174 D N 2.062 121.852 120.400 -1.015 0.000 2.626 174 D HA 0.072 4.712 4.640 -0.000 0.000 0.278 174 D C 0.438 175.692 176.300 -1.744 0.000 1.211 174 D CA 0.057 53.421 54.000 -1.060 0.000 0.903 174 D CB 0.558 41.076 40.800 -0.469 0.000 1.408 174 D HN 0.491 nan 8.370 nan 0.000 0.454 175 D N -0.465 119.353 120.400 -0.969 0.000 2.221 175 D HA -0.233 4.407 4.640 -0.000 0.000 0.204 175 D C 1.576 177.609 176.300 -0.445 0.000 0.982 175 D CA 2.277 55.925 54.000 -0.585 0.000 0.857 175 D CB -0.162 40.507 40.800 -0.218 0.000 0.934 175 D HN 0.280 nan 8.370 nan 0.000 0.475 176 S N -0.181 115.253 115.700 -0.443 0.000 2.423 176 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 176 S C 2.058 176.451 174.600 -0.345 0.000 1.014 176 S CA 0.725 58.737 58.200 -0.313 0.000 0.965 176 S CB -0.702 62.342 63.200 -0.259 0.000 0.785 176 S HN 0.221 nan 8.310 nan 0.000 0.495 177 V N 3.341 122.931 119.914 -0.539 0.000 2.255 177 V HA -0.101 4.019 4.120 -0.000 0.000 0.247 177 V C -0.263 175.579 176.094 -0.419 0.000 1.051 177 V CA 2.102 64.068 62.300 -0.557 0.000 1.018 177 V CB -1.967 29.403 31.823 -0.755 0.000 0.641 177 V HN 0.379 nan 8.190 nan 0.000 0.445 178 P HA -0.209 nan 4.420 nan 0.000 0.217 178 P C 1.663 178.962 177.300 -0.001 0.000 1.148 178 P CA 1.633 64.738 63.100 0.009 0.000 0.834 178 P CB -0.014 31.753 31.700 0.112 0.000 0.783 179 K N -0.490 119.876 120.400 -0.057 0.000 2.062 179 K HA -0.072 4.247 4.320 -0.000 0.000 0.205 179 K C 2.031 178.621 176.600 -0.016 0.000 1.051 179 K CA 0.804 57.075 56.287 -0.028 0.000 0.941 179 K CB -0.674 31.796 32.500 -0.050 0.000 0.719 179 K HN 0.067 nan 8.250 nan 0.000 0.440 180 L N 0.446 121.627 121.223 -0.071 0.000 2.046 180 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 180 L C 2.056 178.964 176.870 0.063 0.000 1.077 180 L CA 1.659 56.475 54.840 -0.040 0.000 0.747 180 L CB -0.291 41.694 42.059 -0.125 0.000 0.896 180 L HN 0.451 nan 8.230 nan 0.000 0.432 181 H N -0.813 118.258 119.070 0.001 0.000 2.353 181 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 181 H C 1.599 176.944 175.328 0.028 0.000 1.090 181 H CA 1.219 57.277 56.048 0.016 0.000 1.327 181 H CB 0.273 30.054 29.762 0.032 0.000 1.383 181 H HN 0.412 nan 8.280 nan 0.000 0.508 182 D N 0.164 120.656 120.400 0.153 0.000 2.269 182 D HA -0.134 4.506 4.640 -0.000 0.000 0.208 182 D C 2.063 178.408 176.300 0.075 0.000 0.963 182 D CA 0.591 54.649 54.000 0.095 0.000 0.864 182 D CB -0.082 40.762 40.800 0.072 0.000 0.936 182 D HN 0.519 nan 8.370 nan 0.000 0.505 183 Q N 0.456 120.301 119.800 0.074 0.000 2.083 183 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 183 Q C 2.153 178.200 176.000 0.079 0.000 0.969 183 Q CA 0.683 56.525 55.803 0.065 0.000 0.838 183 Q CB 0.016 28.788 28.738 0.057 0.000 0.900 183 Q HN 0.256 nan 8.270 nan 0.000 0.436 184 L N 0.176 121.461 121.223 0.103 0.000 2.376 184 L HA 0.004 4.344 4.340 -0.000 0.000 0.219 184 L C 2.016 178.945 176.870 0.097 0.000 1.133 184 L CA 0.582 55.493 54.840 0.119 0.000 0.816 184 L CB -0.156 42.000 42.059 0.163 0.000 0.933 184 L HN 0.213 nan 8.230 nan 0.000 0.449 185 A N -0.260 122.609 122.820 0.082 0.000 2.275 185 A HA 0.471 4.791 4.320 -0.000 0.000 0.212 185 A C 1.156 178.771 177.584 0.052 0.000 1.201 185 A CA 0.571 52.645 52.037 0.062 0.000 0.843 185 A CB -0.345 18.687 19.000 0.053 0.000 0.873 185 A HN 0.418 nan 8.150 nan 0.000 0.492 186 G N 0.000 108.832 108.800 0.054 0.000 5.446 186 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 186 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 186 G CA 0.000 45.126 45.100 0.044 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925