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 2o5z_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKFLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FILKISRVEA EDLGVYFcFQ STHFFPTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.484 176.600 -0.193 0.000 1.382 1 E CA 0.000 56.265 56.400 -0.225 0.000 0.976 1 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 2 L N 1.125 122.202 121.223 -0.243 0.000 2.456 2 L HA 0.471 4.811 4.340 0.000 0.000 0.272 2 L C 0.128 176.922 176.870 -0.127 0.000 1.189 2 L CA -0.369 54.368 54.840 -0.171 0.000 0.846 2 L CB 0.721 42.675 42.059 -0.175 0.000 1.111 2 L HN 0.115 nan 8.230 nan 0.000 0.475 3 V N 3.937 123.811 119.914 -0.067 0.000 2.539 3 V HA 0.550 4.670 4.120 0.000 0.000 0.292 3 V C 0.010 176.099 176.094 -0.008 0.000 1.045 3 V CA -0.730 61.554 62.300 -0.027 0.000 0.945 3 V CB 1.595 33.418 31.823 0.000 0.000 0.993 3 V HN 0.870 nan 8.190 nan 0.000 0.464 4 M N 4.921 124.529 119.600 0.012 0.000 2.055 4 M HA 0.357 4.837 4.480 0.000 0.000 0.346 4 M C -0.207 176.137 176.300 0.074 0.000 1.074 4 M CA 0.021 55.341 55.300 0.033 0.000 1.009 4 M CB 0.777 33.390 32.600 0.021 0.000 1.423 4 M HN 0.785 nan 8.290 nan 0.000 0.410 5 T N 3.148 117.749 114.554 0.078 0.000 2.744 5 T HA 0.339 4.689 4.350 0.000 0.000 0.291 5 T C -0.014 174.759 174.700 0.120 0.000 0.957 5 T CA -0.365 61.791 62.100 0.093 0.000 1.002 5 T CB 1.293 70.206 68.868 0.075 0.000 0.919 5 T HN 0.512 nan 8.240 nan 0.000 0.468 6 Q N 2.640 122.522 119.800 0.137 0.000 2.333 6 Q HA 0.508 4.848 4.340 0.000 0.000 0.265 6 Q C -0.435 175.650 176.000 0.142 0.000 0.989 6 Q CA -0.650 55.257 55.803 0.173 0.000 0.842 6 Q CB 1.091 29.951 28.738 0.204 0.000 1.262 6 Q HN 0.826 nan 8.270 nan 0.000 0.451 7 T N 1.165 115.802 114.554 0.138 0.000 2.908 7 T HA 0.724 5.074 4.350 0.000 0.000 0.290 7 T C -2.638 172.118 174.700 0.094 0.000 1.034 7 T CA -2.022 60.139 62.100 0.101 0.000 1.010 7 T CB 1.809 70.724 68.868 0.079 0.000 1.068 7 T HN 0.336 nan 8.240 nan 0.000 0.481 8 P HA 0.319 nan 4.420 nan 0.000 0.277 8 P C 1.009 178.349 177.300 0.067 0.000 1.271 8 P CA -0.755 62.381 63.100 0.060 0.000 0.795 8 P CB 0.917 32.644 31.700 0.045 0.000 1.101 9 L N -0.795 120.464 121.223 0.060 0.000 2.056 9 L HA -0.040 4.300 4.340 0.000 0.000 0.207 9 L C 0.965 177.868 176.870 0.055 0.000 1.078 9 L CA 1.508 56.383 54.840 0.058 0.000 0.749 9 L CB -0.601 41.492 42.059 0.055 0.000 0.901 9 L HN 0.362 nan 8.230 nan 0.000 0.433 10 S N -0.043 115.690 115.700 0.055 0.000 2.536 10 S HA 0.605 5.075 4.470 0.000 0.000 0.287 10 S C -0.954 173.678 174.600 0.053 0.000 1.101 10 S CA -0.543 57.693 58.200 0.059 0.000 0.950 10 S CB 2.815 66.052 63.200 0.062 0.000 1.056 10 S HN 0.022 nan 8.310 nan 0.000 0.481 11 L N 3.797 125.053 121.223 0.055 0.000 2.427 11 L HA 0.553 4.893 4.340 0.000 0.000 0.264 11 L C -2.843 174.053 176.870 0.044 0.000 0.989 11 L CA -1.960 52.902 54.840 0.037 0.000 0.865 11 L CB 1.356 43.423 42.059 0.014 0.000 1.209 11 L HN 0.326 nan 8.230 nan 0.000 0.430 12 P HA 0.250 nan 4.420 nan 0.000 0.281 12 P C -1.140 176.178 177.300 0.029 0.000 1.252 12 P CA -0.055 63.080 63.100 0.059 0.000 0.778 12 P CB 1.888 33.633 31.700 0.075 0.000 0.895 13 V N 2.828 122.753 119.914 0.019 0.000 2.888 13 V HA 0.386 4.507 4.120 0.000 0.000 0.309 13 V C -0.385 175.697 176.094 -0.020 0.000 1.114 13 V CA -0.511 61.782 62.300 -0.011 0.000 0.940 13 V CB 2.482 34.284 31.823 -0.036 0.000 1.021 13 V HN 0.511 nan 8.190 nan 0.000 0.426 14 S N 5.642 121.323 115.700 -0.031 0.000 2.617 14 S HA 0.556 5.026 4.470 0.000 0.000 0.269 14 S C -0.445 174.121 174.600 -0.057 0.000 1.292 14 S CA -0.529 57.644 58.200 -0.046 0.000 1.010 14 S CB 0.970 64.146 63.200 -0.040 0.000 0.944 14 S HN 0.624 nan 8.310 nan 0.000 0.536 15 L N 2.355 123.538 121.223 -0.066 0.000 2.578 15 L HA 0.164 4.504 4.340 0.000 0.000 0.279 15 L C 1.726 178.561 176.870 -0.059 0.000 1.227 15 L CA 1.519 56.321 54.840 -0.063 0.000 0.900 15 L CB -1.003 41.017 42.059 -0.065 0.000 1.144 15 L HN 1.087 nan 8.230 nan 0.000 0.496 16 G N 2.297 111.059 108.800 -0.064 0.000 2.205 16 G HA2 -0.244 3.716 3.960 0.000 0.000 0.261 16 G HA3 -0.244 3.716 3.960 0.000 0.000 0.261 16 G C 0.333 175.193 174.900 -0.068 0.000 0.980 16 G CA 0.262 45.324 45.100 -0.063 0.000 0.632 16 G HN 0.566 nan 8.290 nan 0.000 0.533 17 D N 0.062 120.420 120.400 -0.069 0.000 2.387 17 D HA 0.498 5.138 4.640 0.000 0.000 0.251 17 D C 0.593 176.837 176.300 -0.094 0.000 1.141 17 D CA -0.160 53.798 54.000 -0.070 0.000 0.987 17 D CB 0.532 41.297 40.800 -0.057 0.000 1.116 17 D HN 0.398 nan 8.370 nan 0.000 0.491 18 Q N -0.145 119.599 119.800 -0.094 0.000 2.243 18 Q HA 0.573 4.913 4.340 0.000 0.000 0.252 18 Q C -1.433 174.494 176.000 -0.120 0.000 0.909 18 Q CA -0.746 54.986 55.803 -0.119 0.000 0.922 18 Q CB 1.114 29.789 28.738 -0.106 0.000 1.215 18 Q HN 0.483 nan 8.270 nan 0.000 0.427 19 A N 2.825 125.548 122.820 -0.161 0.000 2.330 19 A HA 0.653 4.973 4.320 0.000 0.000 0.327 19 A C -0.962 176.511 177.584 -0.185 0.000 1.155 19 A CA -0.534 51.407 52.037 -0.160 0.000 0.803 19 A CB 1.905 20.792 19.000 -0.188 0.000 1.208 19 A HN 0.619 nan 8.150 nan 0.000 0.477 20 S N 1.360 116.974 115.700 -0.143 0.000 2.596 20 S HA 0.591 5.061 4.470 0.000 0.000 0.318 20 S C -0.722 173.811 174.600 -0.111 0.000 1.097 20 S CA -0.242 57.877 58.200 -0.134 0.000 1.080 20 S CB 0.376 63.526 63.200 -0.084 0.000 0.991 20 S HN 0.528 nan 8.310 nan 0.000 0.471 21 I N 2.811 123.289 120.570 -0.153 0.000 2.378 21 I HA 0.407 4.577 4.170 0.000 0.000 0.291 21 I C 0.200 176.356 176.117 0.064 0.000 0.992 21 I CA -0.419 60.841 61.300 -0.065 0.000 1.154 21 I CB 1.929 39.846 38.000 -0.137 0.000 1.315 21 I HN 0.496 nan 8.210 nan 0.000 0.448 22 S N 5.847 121.639 115.700 0.154 0.000 2.525 22 S HA 0.575 5.045 4.470 0.000 0.000 0.290 22 S C -0.822 173.981 174.600 0.339 0.000 1.152 22 S CA -0.463 57.871 58.200 0.222 0.000 1.072 22 S CB 1.422 64.698 63.200 0.128 0.000 1.027 22 S HN 0.793 nan 8.310 nan 0.000 0.500 23 c N 5.628 124.472 118.600 0.407 0.000 2.482 23 c HA 0.815 5.385 4.570 0.000 0.000 0.317 23 c C -0.629 173.623 174.090 0.271 0.000 1.197 23 c CA -0.645 55.879 56.329 0.325 0.000 1.432 23 c CB 0.633 43.301 42.510 0.264 0.000 2.062 23 c HN 1.126 nan 8.230 nan 0.000 0.471 24 R N 4.061 124.670 120.500 0.182 0.000 2.561 24 R HA 0.697 5.037 4.340 0.000 0.000 0.297 24 R C -1.052 175.318 176.300 0.116 0.000 0.969 24 R CA -0.009 56.179 56.100 0.147 0.000 0.879 24 R CB 1.850 32.207 30.300 0.095 0.000 1.178 24 R HN 0.760 nan 8.270 nan 0.000 0.445 25 S N 1.323 117.098 115.700 0.125 0.000 2.509 25 S HA 0.172 4.642 4.470 0.000 0.000 0.297 25 S C 0.916 175.544 174.600 0.047 0.000 1.118 25 S CA -0.391 57.857 58.200 0.080 0.000 1.074 25 S CB 1.545 64.815 63.200 0.116 0.000 1.038 25 S HN 0.752 nan 8.310 nan 0.000 0.498 26 S N 2.742 118.449 115.700 0.011 0.000 2.481 26 S HA -0.010 4.460 4.470 0.000 0.000 0.231 26 S C 1.097 175.687 174.600 -0.017 0.000 0.996 26 S CA 0.997 59.193 58.200 -0.007 0.000 0.942 26 S CB -0.302 62.883 63.200 -0.025 0.000 0.768 26 S HN 0.941 nan 8.310 nan 0.000 0.520 27 S N 0.765 116.492 115.700 0.044 0.000 2.456 27 S HA 0.062 4.532 4.470 0.000 0.000 0.282 27 S C 0.999 175.625 174.600 0.044 0.000 1.057 27 S CA 0.094 58.321 58.200 0.044 0.000 1.321 27 S CB -0.872 62.355 63.200 0.045 0.000 1.117 27 S HN 0.551 nan 8.310 nan 0.000 0.584 28 N N 2.546 121.282 118.700 0.060 0.000 2.571 28 N HA 0.279 5.019 4.740 0.000 0.000 0.189 28 N C 1.382 176.920 175.510 0.046 0.000 1.154 28 N CA 1.349 54.438 53.050 0.064 0.000 0.907 28 N CB -0.488 38.058 38.487 0.099 0.000 0.977 28 N HN 0.796 nan 8.380 nan 0.000 0.449 29 G N -0.856 107.960 108.800 0.026 0.000 2.284 29 G HA2 -0.276 3.684 3.960 0.000 0.000 0.230 29 G HA3 -0.276 3.684 3.960 0.000 0.000 0.230 29 G C -0.103 174.770 174.900 -0.045 0.000 1.021 29 G CA -0.033 45.067 45.100 0.000 0.000 0.619 29 G HN 0.485 nan 8.290 nan 0.000 0.510 30 N N 1.127 119.769 118.700 -0.096 0.000 2.467 30 N HA 0.463 5.203 4.740 0.000 0.000 0.262 30 N C -0.543 174.744 175.510 -0.373 0.000 1.234 30 N CA 0.697 53.564 53.050 -0.305 0.000 0.952 30 N CB 0.933 39.055 38.487 -0.609 0.000 1.158 30 N HN 0.196 nan 8.380 nan 0.000 0.463 31 T N 2.079 116.388 114.554 -0.407 0.000 2.821 31 T HA 0.237 4.587 4.350 0.000 0.000 0.307 31 T C -0.245 174.193 174.700 -0.437 0.000 1.034 31 T CA -0.343 61.578 62.100 -0.298 0.000 0.953 31 T CB -0.224 68.596 68.868 -0.079 0.000 0.968 31 T HN 0.263 nan 8.240 nan 0.000 0.462 32 Y N 3.388 123.556 120.300 -0.221 0.000 2.830 32 Y HA 0.318 4.868 4.550 0.000 0.000 0.371 32 Y C 0.358 175.815 175.900 -0.738 0.000 1.246 32 Y CA -0.863 57.030 58.100 -0.345 0.000 1.890 32 Y CB 0.054 38.410 38.460 -0.174 0.000 1.995 32 Y HN 0.353 nan 8.280 nan 0.000 0.430 33 L N 3.718 124.511 121.223 -0.718 0.000 2.287 33 L HA 0.471 4.811 4.340 0.000 0.000 0.287 33 L C -0.943 175.503 176.870 -0.706 0.000 1.022 33 L CA -0.205 54.131 54.840 -0.839 0.000 0.814 33 L CB 0.485 41.885 42.059 -1.097 0.000 1.217 33 L HN 0.406 nan 8.230 nan 0.000 0.420 34 H N 3.260 122.238 119.070 -0.152 0.000 2.834 34 H HA 0.442 4.998 4.556 0.000 0.000 0.369 34 H C -1.542 173.704 175.328 -0.137 0.000 1.174 34 H CA -0.494 55.581 56.048 0.045 0.000 1.165 34 H CB 1.475 31.450 29.762 0.355 0.000 1.820 34 H HN 0.591 nan 8.280 nan 0.000 0.558 35 W N 0.693 122.114 121.300 0.202 0.000 2.839 35 W HA 0.453 5.113 4.660 -0.000 0.000 0.334 35 W C -1.154 175.344 176.519 -0.034 0.000 1.064 35 W CA -0.535 56.932 57.345 0.204 0.000 1.236 35 W CB 1.204 30.782 29.460 0.198 0.000 1.405 35 W HN 0.366 nan 8.180 nan 0.000 0.478 36 Y N 2.680 123.369 120.300 0.649 0.000 2.524 36 Y HA 0.687 5.237 4.550 0.000 0.000 0.344 36 Y C -0.476 175.650 175.900 0.376 0.000 1.012 36 Y CA -1.411 56.963 58.100 0.456 0.000 1.068 36 Y CB 1.826 40.516 38.460 0.383 0.000 1.249 36 Y HN 0.219 nan 8.280 nan 0.000 0.468 37 L N 2.484 123.880 121.223 0.288 0.000 2.362 37 L HA 0.551 4.891 4.340 0.000 0.000 0.275 37 L C -1.132 175.762 176.870 0.039 0.000 0.998 37 L CA -0.590 54.210 54.840 -0.066 0.000 0.820 37 L CB 2.023 43.855 42.059 -0.377 0.000 1.270 37 L HN 0.724 nan 8.230 nan 0.000 0.415 38 Q N 4.043 123.863 119.800 0.033 0.000 2.357 38 Q HA 0.407 4.747 4.340 0.000 0.000 0.266 38 Q C -1.094 174.904 176.000 -0.004 0.000 1.021 38 Q CA -0.625 55.216 55.803 0.063 0.000 0.784 38 Q CB 1.142 29.985 28.738 0.174 0.000 1.243 38 Q HN 0.684 nan 8.270 nan 0.000 0.465 39 K N 3.777 124.169 120.400 -0.013 0.000 2.154 39 K HA 0.347 4.667 4.320 0.000 0.000 0.264 39 K C -2.405 174.199 176.600 0.007 0.000 1.008 39 K CA -1.795 54.485 56.287 -0.011 0.000 0.937 39 K CB 0.584 33.082 32.500 -0.004 0.000 1.002 39 K HN 0.416 nan 8.250 nan 0.000 0.469 40 P HA -0.053 nan 4.420 nan 0.000 0.263 40 P C 0.553 177.861 177.300 0.013 0.000 1.195 40 P CA 0.832 63.943 63.100 0.018 0.000 0.762 40 P CB 0.550 32.262 31.700 0.020 0.000 0.799 41 G N 2.151 110.958 108.800 0.013 0.000 2.320 41 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 41 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 41 G C 0.244 175.143 174.900 -0.002 0.000 1.033 41 G CA -0.141 44.962 45.100 0.005 0.000 0.620 41 G HN 0.565 nan 8.290 nan 0.000 0.517 42 Q N 0.937 120.737 119.800 -0.000 0.000 2.249 42 Q HA 0.591 4.931 4.340 0.000 0.000 0.226 42 Q C 0.825 176.816 176.000 -0.016 0.000 0.983 42 Q CA 0.054 55.854 55.803 -0.005 0.000 0.930 42 Q CB 1.099 29.839 28.738 0.003 0.000 1.193 42 Q HN 0.590 nan 8.270 nan 0.000 0.508 43 S N 0.718 116.403 115.700 -0.025 0.000 2.593 43 S HA 0.343 4.813 4.470 0.000 0.000 0.269 43 S C -2.370 172.213 174.600 -0.028 0.000 1.334 43 S CA -1.291 56.881 58.200 -0.047 0.000 1.015 43 S CB 0.131 63.296 63.200 -0.059 0.000 0.912 43 S HN 0.305 nan 8.310 nan 0.000 0.541 44 P HA 0.271 nan 4.420 nan 0.000 0.270 44 P C -0.718 176.631 177.300 0.081 0.000 1.223 44 P CA -0.304 62.804 63.100 0.012 0.000 0.785 44 P CB 0.347 31.992 31.700 -0.091 0.000 0.923 45 K N 1.648 122.155 120.400 0.177 0.000 2.397 45 K HA 0.357 4.677 4.320 0.000 0.000 0.253 45 K C -0.634 176.163 176.600 0.327 0.000 0.932 45 K CA -0.821 55.584 56.287 0.196 0.000 0.795 45 K CB 1.224 33.797 32.500 0.122 0.000 1.159 45 K HN 0.323 nan 8.250 nan 0.000 0.424 46 F N 3.133 123.095 119.950 0.020 0.000 2.602 46 F HA -0.068 4.459 4.527 -0.000 0.000 0.385 46 F C 0.872 176.579 175.800 -0.155 0.000 1.063 46 F CA -0.137 57.687 58.000 -0.293 0.000 1.233 46 F CB 0.322 38.885 39.000 -0.728 0.000 1.067 46 F HN 0.504 nan 8.300 nan 0.000 0.564 47 L N 5.613 126.728 121.223 -0.180 0.000 2.614 47 L HA 0.410 4.750 4.340 0.000 0.000 0.185 47 L C -0.393 176.354 176.870 -0.205 0.000 1.098 47 L CA 0.622 55.372 54.840 -0.150 0.000 0.852 47 L CB 0.257 42.292 42.059 -0.040 0.000 1.213 47 L HN 0.335 nan 8.230 nan 0.000 0.491 48 I N 0.136 120.616 120.570 -0.150 0.000 2.582 48 I HA 0.280 4.450 4.170 0.000 0.000 0.292 48 I C -1.256 174.890 176.117 0.048 0.000 1.066 48 I CA -0.637 60.643 61.300 -0.034 0.000 1.053 48 I CB 1.636 39.771 38.000 0.225 0.000 1.241 48 I HN 0.137 nan 8.210 nan 0.000 0.421 49 Y N 3.236 123.528 120.300 -0.013 0.000 2.524 49 Y HA 0.557 5.107 4.550 0.000 0.000 0.344 49 Y C 0.266 176.349 175.900 0.305 0.000 1.012 49 Y CA -1.568 56.710 58.100 0.297 0.000 1.068 49 Y CB 1.064 39.650 38.460 0.210 0.000 1.249 49 Y HN 0.522 nan 8.280 nan 0.000 0.468 50 K N 2.762 123.481 120.400 0.531 0.000 3.490 50 K HA -0.231 4.089 4.320 0.000 0.000 0.273 50 K C 0.305 176.915 176.600 0.016 0.000 0.916 50 K CA 0.887 57.266 56.287 0.153 0.000 0.718 50 K CB -1.674 30.932 32.500 0.176 0.000 1.477 50 K HN 0.975 nan 8.250 nan 0.000 0.452 51 V N -2.923 117.006 119.914 0.025 0.000 0.473 51 V HA -0.434 3.686 4.120 0.000 0.000 0.092 51 V C 1.137 177.314 176.094 0.139 0.000 2.433 51 V CA 2.593 64.954 62.300 0.102 0.000 3.661 51 V CB -1.424 30.481 31.823 0.138 0.000 0.941 51 V HN 0.901 nan 8.190 nan 0.000 0.987 52 S N -1.223 114.485 115.700 0.013 0.000 2.993 52 S HA 0.310 4.780 4.470 0.000 0.000 0.257 52 S C -0.064 174.455 174.600 -0.135 0.000 0.997 52 S CA -0.040 58.147 58.200 -0.021 0.000 1.191 52 S CB 0.190 63.392 63.200 0.003 0.000 1.143 52 S HN 0.690 nan 8.310 nan 0.000 0.655 53 N N 2.220 120.725 118.700 -0.325 0.000 2.421 53 N HA 0.369 5.109 4.740 0.000 0.000 0.285 53 N C -0.876 174.331 175.510 -0.505 0.000 1.027 53 N CA -0.413 52.312 53.050 -0.542 0.000 0.918 53 N CB 1.400 39.191 38.487 -1.159 0.000 1.152 53 N HN 0.270 nan 8.380 nan 0.000 0.485 54 R N 1.107 121.471 120.500 -0.227 0.000 2.340 54 R HA 0.189 4.529 4.340 0.000 0.000 0.300 54 R C 0.161 176.492 176.300 0.052 0.000 1.069 54 R CA -0.498 55.551 56.100 -0.085 0.000 0.984 54 R CB 0.482 30.765 30.300 -0.028 0.000 1.003 54 R HN 0.440 nan 8.270 nan 0.000 0.459 55 F N 1.688 121.566 119.950 -0.121 0.000 2.539 55 F HA -0.023 4.504 4.527 0.000 0.000 0.340 55 F C 0.840 176.623 175.800 -0.027 0.000 1.185 55 F CA 0.204 58.150 58.000 -0.091 0.000 1.333 55 F CB 0.741 39.488 39.000 -0.421 0.000 1.152 55 F HN 0.391 nan 8.300 nan 0.000 0.602 56 S N 2.672 117.812 115.700 -0.933 0.000 2.642 56 S HA 0.285 4.755 4.470 0.000 0.000 0.308 56 S C 1.062 175.379 174.600 -0.472 0.000 1.255 56 S CA 1.129 58.897 58.200 -0.719 0.000 1.057 56 S CB -0.509 62.134 63.200 -0.929 0.000 0.785 56 S HN 1.559 nan 8.310 nan 0.000 0.500 57 G N 2.730 111.398 108.800 -0.220 0.000 2.245 57 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 57 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 57 G C 0.219 175.093 174.900 -0.044 0.000 0.985 57 G CA 0.199 45.236 45.100 -0.105 0.000 0.625 57 G HN 0.936 nan 8.290 nan 0.000 0.536 58 V N 3.292 123.176 119.914 -0.051 0.000 2.479 58 V HA 0.328 4.448 4.120 0.000 0.000 0.281 58 V C -1.006 175.120 176.094 0.053 0.000 1.031 58 V CA -0.875 61.410 62.300 -0.025 0.000 1.038 58 V CB 0.817 32.601 31.823 -0.064 0.000 0.981 58 V HN 0.213 nan 8.190 nan 0.000 0.478 59 P HA 0.068 nan 4.420 nan 0.000 0.268 59 P C 0.595 178.015 177.300 0.201 0.000 1.208 59 P CA -0.125 63.084 63.100 0.182 0.000 0.777 59 P CB 0.517 32.371 31.700 0.256 0.000 0.875 60 D N 1.983 122.442 120.400 0.098 0.000 2.263 60 D HA -0.149 4.491 4.640 0.000 0.000 0.208 60 D C 1.587 177.905 176.300 0.029 0.000 0.971 60 D CA 0.855 54.889 54.000 0.057 0.000 0.867 60 D CB -0.023 40.788 40.800 0.018 0.000 0.929 60 D HN 0.560 nan 8.370 nan 0.000 0.492 61 R N 0.335 120.832 120.500 -0.004 0.000 2.328 61 R HA -0.037 4.303 4.340 0.000 0.000 0.207 61 R C 0.115 176.240 176.300 -0.291 0.000 1.056 61 R CA 0.330 56.337 56.100 -0.155 0.000 1.016 61 R CB -0.448 29.717 30.300 -0.224 0.000 0.872 61 R HN -0.025 nan 8.270 nan 0.000 0.471 62 F N 1.805 121.721 119.950 -0.057 0.000 2.415 62 F HA 0.324 4.851 4.527 0.000 0.000 0.348 62 F C 0.216 175.958 175.800 -0.097 0.000 1.119 62 F CA -0.478 57.471 58.000 -0.086 0.000 1.069 62 F CB 1.789 40.759 39.000 -0.050 0.000 1.124 62 F HN 0.061 nan 8.300 nan 0.000 0.472 63 S N 1.476 117.181 115.700 0.008 0.000 2.546 63 S HA 0.905 5.375 4.470 0.000 0.000 0.274 63 S C -0.640 173.920 174.600 -0.067 0.000 1.121 63 S CA -0.909 57.279 58.200 -0.020 0.000 0.887 63 S CB 1.705 64.885 63.200 -0.032 0.000 1.094 63 S HN 0.864 nan 8.310 nan 0.000 0.474 64 G N 0.532 109.317 108.800 -0.024 0.000 2.453 64 G HA2 0.770 4.730 3.960 0.000 0.000 0.323 64 G HA3 0.770 4.730 3.960 0.000 0.000 0.323 64 G C -0.549 174.403 174.900 0.087 0.000 1.198 64 G CA -0.482 44.635 45.100 0.028 0.000 0.959 64 G HN 1.559 nan 8.290 nan 0.000 0.482 65 S N -1.101 114.693 115.700 0.156 0.000 2.752 65 S HA 0.951 5.421 4.470 0.000 0.000 0.284 65 S C -0.058 174.669 174.600 0.212 0.000 1.189 65 S CA -0.061 58.221 58.200 0.136 0.000 0.835 65 S CB 1.489 64.719 63.200 0.049 0.000 1.192 65 S HN 2.607 nan 8.310 nan 0.000 0.506 66 G N -0.152 108.691 108.800 0.072 0.000 2.497 66 G HA2 0.454 4.414 3.960 0.000 0.000 0.686 66 G HA3 0.454 4.414 3.960 0.000 0.000 0.686 66 G C -0.594 174.174 174.900 -0.220 0.000 1.288 66 G CA -0.003 45.005 45.100 -0.153 0.000 0.899 66 G HN 2.256 nan 8.290 nan 0.000 0.608 67 S N -0.910 114.486 115.700 -0.507 0.000 2.596 67 S HA 0.977 5.447 4.470 0.000 0.000 0.270 67 S C 1.174 175.526 174.600 -0.413 0.000 1.155 67 S CA 0.680 58.700 58.200 -0.299 0.000 0.827 67 S CB 1.451 64.594 63.200 -0.096 0.000 1.130 67 S HN 3.032 nan 8.310 nan 0.000 0.467 68 G N 1.674 110.432 108.800 -0.069 0.000 3.181 68 G HA2 -0.392 3.568 3.960 0.000 0.000 0.322 68 G HA3 -0.392 3.568 3.960 0.000 0.000 0.322 68 G C 0.972 175.907 174.900 0.059 0.000 1.246 68 G CA 1.780 46.880 45.100 -0.001 0.000 0.989 68 G HN 2.235 nan 8.290 nan 0.000 0.607 69 T N -2.365 112.140 114.554 -0.082 0.000 3.010 69 T HA 0.430 4.780 4.350 0.000 0.000 0.257 69 T C 0.058 174.715 174.700 -0.072 0.000 1.020 69 T CA 1.045 63.166 62.100 0.035 0.000 0.938 69 T CB 0.649 69.533 68.868 0.028 0.000 1.049 69 T HN 0.456 nan 8.240 nan 0.000 0.522 70 D N 0.894 121.005 120.400 -0.480 0.000 2.492 70 D HA 0.532 5.172 4.640 0.000 0.000 0.248 70 D C -1.450 174.395 176.300 -0.757 0.000 1.101 70 D CA -0.285 53.487 54.000 -0.378 0.000 0.840 70 D CB 1.636 42.311 40.800 -0.208 0.000 1.209 70 D HN 0.230 nan 8.370 nan 0.000 0.524 71 F N 1.336 121.359 119.950 0.121 0.000 2.565 71 F HA 0.525 5.052 4.527 0.000 0.000 0.313 71 F C -0.145 175.820 175.800 0.275 0.000 1.091 71 F CA -0.934 57.188 58.000 0.202 0.000 0.915 71 F CB 1.620 40.763 39.000 0.238 0.000 1.208 71 F HN 0.063 nan 8.300 nan 0.000 0.453 72 I N 2.801 123.595 120.570 0.372 0.000 2.608 72 I HA 0.489 4.659 4.170 0.000 0.000 0.295 72 I C -1.337 174.790 176.117 0.016 0.000 1.049 72 I CA -0.683 60.729 61.300 0.188 0.000 1.063 72 I CB 2.083 40.114 38.000 0.051 0.000 1.248 72 I HN 0.429 nan 8.210 nan 0.000 0.424 73 L N 6.148 127.156 121.223 -0.358 0.000 2.305 73 L HA 0.576 4.916 4.340 0.000 0.000 0.284 73 L C -0.931 175.696 176.870 -0.405 0.000 1.013 73 L CA -0.117 54.326 54.840 -0.661 0.000 0.819 73 L CB 0.709 41.892 42.059 -1.461 0.000 1.227 73 L HN 0.462 nan 8.230 nan 0.000 0.417 74 K N 6.160 126.388 120.400 -0.287 0.000 2.244 74 K HA 0.589 4.909 4.320 0.000 0.000 0.260 74 K C -1.188 175.235 176.600 -0.295 0.000 0.951 74 K CA -0.431 55.709 56.287 -0.245 0.000 0.826 74 K CB 1.804 34.205 32.500 -0.166 0.000 1.108 74 K HN 0.565 nan 8.250 nan 0.000 0.433 75 I N 2.353 122.708 120.570 -0.359 0.000 2.359 75 I HA 0.177 4.347 4.170 0.000 0.000 0.284 75 I C -0.172 175.727 176.117 -0.362 0.000 1.018 75 I CA -0.474 60.520 61.300 -0.511 0.000 1.173 75 I CB 1.655 39.298 38.000 -0.594 0.000 1.326 75 I HN 0.467 nan 8.210 nan 0.000 0.462 76 S N 4.892 120.398 115.700 -0.323 0.000 2.632 76 S HA 0.407 4.877 4.470 0.000 0.000 0.271 76 S C 0.234 174.708 174.600 -0.210 0.000 1.260 76 S CA -0.638 57.432 58.200 -0.217 0.000 1.010 76 S CB 0.742 63.845 63.200 -0.162 0.000 0.965 76 S HN 0.618 nan 8.310 nan 0.000 0.534 77 R N 0.207 120.618 120.500 -0.147 0.000 3.022 77 R HA -0.133 4.207 4.340 0.000 0.000 0.248 77 R C -0.752 175.467 176.300 -0.135 0.000 0.874 77 R CA -0.137 55.892 56.100 -0.119 0.000 0.626 77 R CB -1.949 28.292 30.300 -0.097 0.000 1.255 77 R HN 0.329 nan 8.270 nan 0.000 0.496 78 V N 1.654 121.488 119.914 -0.134 0.000 2.673 78 V HA -0.027 4.093 4.120 0.000 0.000 0.303 78 V C 1.116 177.164 176.094 -0.077 0.000 1.046 78 V CA 0.697 62.922 62.300 -0.126 0.000 1.126 78 V CB 1.064 32.821 31.823 -0.109 0.000 0.934 78 V HN 0.392 nan 8.190 nan 0.000 0.487 79 E N 2.201 122.370 120.200 -0.052 0.000 2.263 79 E HA 0.590 4.940 4.350 0.000 0.000 0.264 79 E C 0.857 177.459 176.600 0.004 0.000 0.923 79 E CA -0.277 56.112 56.400 -0.019 0.000 0.802 79 E CB 1.828 31.530 29.700 0.002 0.000 1.228 79 E HN 0.660 nan 8.360 nan 0.000 0.417 80 A N 1.670 124.487 122.820 -0.006 0.000 1.940 80 A HA -0.208 4.112 4.320 0.000 0.000 0.219 80 A C 1.664 179.261 177.584 0.020 0.000 1.176 80 A CA 1.456 53.487 52.037 -0.009 0.000 0.631 80 A CB -0.257 18.726 19.000 -0.028 0.000 0.814 80 A HN 0.614 nan 8.150 nan 0.000 0.446 81 E N 0.016 120.241 120.200 0.042 0.000 2.478 81 E HA -0.110 4.240 4.350 0.000 0.000 0.198 81 E C 0.395 177.065 176.600 0.116 0.000 1.046 81 E CA 0.526 56.965 56.400 0.064 0.000 0.870 81 E CB -0.154 29.584 29.700 0.064 0.000 0.818 81 E HN 0.556 nan 8.360 nan 0.000 0.527 82 D N 0.519 121.011 120.400 0.153 0.000 2.363 82 D HA -0.065 4.575 4.640 0.000 0.000 0.220 82 D C 1.007 177.471 176.300 0.273 0.000 0.994 82 D CA 0.038 54.207 54.000 0.282 0.000 0.890 82 D CB 0.074 41.029 40.800 0.258 0.000 0.906 82 D HN 0.148 nan 8.370 nan 0.000 0.530 83 L N 1.050 122.363 121.223 0.150 0.000 2.525 83 L HA 0.343 4.684 4.340 0.000 0.000 0.278 83 L C 0.557 177.473 176.870 0.075 0.000 1.218 83 L CA 1.162 56.072 54.840 0.116 0.000 0.878 83 L CB -0.153 41.936 42.059 0.050 0.000 1.127 83 L HN 0.279 nan 8.230 nan 0.000 0.492 84 G N 4.049 112.893 108.800 0.073 0.000 2.356 84 G HA2 0.202 4.162 3.960 0.000 0.000 0.288 84 G HA3 0.202 4.162 3.960 0.000 0.000 0.288 84 G C -1.739 173.138 174.900 -0.039 0.000 1.302 84 G CA -0.373 44.711 45.100 -0.027 0.000 0.887 84 G HN 0.528 nan 8.290 nan 0.000 0.521 85 V N 0.848 120.690 119.914 -0.119 0.000 2.370 85 V HA 0.538 4.658 4.120 0.000 0.000 0.283 85 V C -0.837 175.069 176.094 -0.313 0.000 1.023 85 V CA -0.592 61.605 62.300 -0.171 0.000 0.857 85 V CB 0.769 32.476 31.823 -0.193 0.000 0.985 85 V HN 0.548 nan 8.190 nan 0.000 0.443 86 Y N 4.511 124.744 120.300 -0.112 0.000 2.320 86 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 86 Y C -0.259 175.657 175.900 0.026 0.000 1.055 86 Y CA -0.480 57.681 58.100 0.103 0.000 1.143 86 Y CB 1.207 39.779 38.460 0.187 0.000 1.193 86 Y HN 0.507 nan 8.280 nan 0.000 0.477 87 F N 2.320 122.631 119.950 0.603 0.000 2.518 87 F HA 0.462 4.989 4.527 0.000 0.000 0.323 87 F C -0.008 176.104 175.800 0.519 0.000 1.129 87 F CA -1.282 57.033 58.000 0.525 0.000 0.920 87 F CB 0.960 40.232 39.000 0.454 0.000 1.160 87 F HN 0.550 nan 8.300 nan 0.000 0.440 88 c N 1.742 120.494 118.600 0.253 0.000 2.500 88 c HA 0.789 5.359 4.570 0.000 0.000 0.367 88 c C -0.537 173.622 174.090 0.115 0.000 1.283 88 c CA -1.030 55.056 56.329 -0.406 0.000 2.456 88 c CB 0.669 42.494 42.510 -1.142 0.000 2.457 88 c HN 0.790 nan 8.230 nan 0.000 0.632 89 F N 2.374 122.194 119.950 -0.215 0.000 2.605 89 F HA 0.541 5.068 4.527 0.000 0.000 0.320 89 F C -0.878 174.747 175.800 -0.291 0.000 1.159 89 F CA -0.458 57.385 58.000 -0.263 0.000 0.999 89 F CB 1.347 40.222 39.000 -0.207 0.000 1.258 89 F HN 0.886 nan 8.300 nan 0.000 0.464 90 Q N 2.818 122.042 119.800 -0.960 0.000 2.274 90 Q HA 0.636 4.976 4.340 0.000 0.000 0.260 90 Q C -0.823 174.540 176.000 -1.060 0.000 0.974 90 Q CA -0.101 55.200 55.803 -0.837 0.000 0.876 90 Q CB 1.925 30.367 28.738 -0.494 0.000 1.297 90 Q HN 0.574 nan 8.270 nan 0.000 0.446 91 S N 0.115 115.430 115.700 -0.642 0.000 2.847 91 S HA 0.123 4.593 4.470 0.000 0.000 0.254 91 S C 0.639 175.071 174.600 -0.280 0.000 1.039 91 S CA 0.059 58.001 58.200 -0.429 0.000 1.113 91 S CB 0.059 63.132 63.200 -0.212 0.000 1.092 91 S HN 0.598 nan 8.310 nan 0.000 0.620 92 T N 2.392 116.806 114.554 -0.233 0.000 2.652 92 T HA -0.037 4.313 4.350 0.000 0.000 0.267 92 T C 0.367 174.851 174.700 -0.360 0.000 1.039 92 T CA 1.345 63.301 62.100 -0.239 0.000 1.153 92 T CB -0.340 68.345 68.868 -0.305 0.000 0.863 92 T HN 0.574 nan 8.240 nan 0.000 0.428 93 H N -0.712 118.293 119.070 -0.108 0.000 2.472 93 H HA 0.329 4.886 4.556 0.000 0.000 0.338 93 H C -0.794 174.478 175.328 -0.094 0.000 1.133 93 H CA -1.317 54.684 56.048 -0.079 0.000 1.216 93 H CB 0.683 30.379 29.762 -0.111 0.000 1.497 93 H HN 0.150 nan 8.280 nan 0.000 0.500 94 F N 4.184 124.147 119.950 0.022 0.000 2.504 94 F HA 0.113 4.640 4.527 0.000 0.000 0.369 94 F C -0.369 175.369 175.800 -0.103 0.000 1.082 94 F CA -0.594 57.416 58.000 0.016 0.000 1.216 94 F CB -0.091 38.945 39.000 0.060 0.000 1.108 94 F HN 0.358 nan 8.300 nan 0.000 0.554 95 F N 5.031 124.506 119.950 -0.791 0.000 2.440 95 F HA 0.721 5.248 4.527 0.000 0.000 0.328 95 F C -2.683 172.808 175.800 -0.515 0.000 1.070 95 F CA -3.770 53.510 58.000 -1.200 0.000 1.011 95 F CB -0.670 37.510 39.000 -1.368 0.000 1.226 95 F HN 0.255 nan 8.300 nan 0.000 0.491 96 P HA 0.156 nan 4.420 nan 0.000 0.265 96 P C -0.652 176.560 177.300 -0.146 0.000 1.187 96 P CA 0.126 63.048 63.100 -0.298 0.000 0.766 96 P CB 0.626 32.233 31.700 -0.154 0.000 0.820 97 T N -0.364 113.968 114.554 -0.370 0.000 2.909 97 T HA 0.654 5.004 4.350 0.000 0.000 0.299 97 T C -0.664 173.944 174.700 -0.153 0.000 1.073 97 T CA -0.680 61.352 62.100 -0.114 0.000 0.999 97 T CB 0.752 69.566 68.868 -0.091 0.000 1.098 97 T HN -0.018 nan 8.240 nan 0.000 0.477 98 F N 0.717 120.784 119.950 0.194 0.000 2.403 98 F HA 0.666 5.193 4.527 0.000 0.000 0.326 98 F C 1.453 177.358 175.800 0.174 0.000 1.081 98 F CA -0.222 57.913 58.000 0.225 0.000 1.041 98 F CB 1.049 40.132 39.000 0.138 0.000 1.234 98 F HN 0.984 nan 8.300 nan 0.000 0.503 99 G N 0.045 109.097 108.800 0.419 0.000 2.621 99 G HA2 0.368 4.328 3.960 0.000 0.000 0.271 99 G HA3 0.368 4.328 3.960 0.000 0.000 0.271 99 G C 0.970 176.124 174.900 0.423 0.000 1.236 99 G CA -0.291 45.000 45.100 0.319 0.000 0.958 99 G HN 0.916 nan 8.290 nan 0.000 0.512 100 G N -1.464 107.511 108.800 0.292 0.000 2.744 100 G HA2 0.466 4.426 3.960 0.000 0.000 0.211 100 G HA3 0.466 4.426 3.960 0.000 0.000 0.211 100 G C 1.001 176.043 174.900 0.236 0.000 1.143 100 G CA 0.966 46.230 45.100 0.274 0.000 0.788 100 G HN 1.964 nan 8.290 nan 0.000 0.534 101 G N -1.733 107.131 108.800 0.106 0.000 2.705 101 G HA2 0.123 4.083 3.960 0.000 0.000 0.686 101 G HA3 0.123 4.083 3.960 0.000 0.000 0.686 101 G C -0.558 174.266 174.900 -0.125 0.000 1.285 101 G CA -0.342 44.522 45.100 -0.394 0.000 0.800 101 G HN 0.638 nan 8.290 nan 0.000 0.611 102 T N 1.354 115.852 114.554 -0.093 0.000 2.879 102 T HA 0.524 4.874 4.350 0.000 0.000 0.290 102 T C 0.137 174.875 174.700 0.063 0.000 0.993 102 T CA -0.601 61.523 62.100 0.041 0.000 0.975 102 T CB 1.679 70.618 68.868 0.118 0.000 0.981 102 T HN 0.738 nan 8.240 nan 0.000 0.439 103 K N 3.566 124.001 120.400 0.058 0.000 2.284 103 K HA 0.430 4.750 4.320 0.000 0.000 0.287 103 K C -0.568 176.106 176.600 0.124 0.000 1.081 103 K CA -0.723 55.612 56.287 0.081 0.000 0.910 103 K CB 0.307 32.845 32.500 0.064 0.000 1.088 103 K HN 0.351 nan 8.250 nan 0.000 0.478 104 L N 5.826 127.164 121.223 0.192 0.000 2.281 104 L HA 0.182 4.522 4.340 0.000 0.000 0.285 104 L C -0.586 176.363 176.870 0.132 0.000 1.074 104 L CA 0.433 55.376 54.840 0.172 0.000 0.817 104 L CB 0.549 42.774 42.059 0.275 0.000 1.168 104 L HN 0.686 nan 8.230 nan 0.000 0.434 105 E N 5.681 125.944 120.200 0.104 0.000 2.199 105 E HA 0.380 4.730 4.350 0.000 0.000 0.269 105 E C -1.048 175.603 176.600 0.086 0.000 0.899 105 E CA -0.985 55.480 56.400 0.108 0.000 0.772 105 E CB 1.952 31.739 29.700 0.144 0.000 1.155 105 E HN 0.312 nan 8.360 nan 0.000 0.408 106 I N 2.277 122.885 120.570 0.063 0.000 2.441 106 I HA 0.170 4.340 4.170 0.000 0.000 0.287 106 I C 0.335 176.452 176.117 0.001 0.000 1.049 106 I CA -0.489 60.814 61.300 0.005 0.000 1.381 106 I CB 0.249 38.217 38.000 -0.054 0.000 1.409 106 I HN 0.501 nan 8.210 nan 0.000 0.523 107 K N 6.805 127.188 120.400 -0.029 0.000 2.172 107 K HA 0.600 4.920 4.320 0.000 0.000 0.276 107 K C -0.126 176.313 176.600 -0.268 0.000 1.013 107 K CA -0.520 55.723 56.287 -0.074 0.000 0.913 107 K CB 1.498 34.012 32.500 0.024 0.000 1.055 107 K HN 0.640 nan 8.250 nan 0.000 0.461 108 R N -0.900 119.254 120.500 -0.577 0.000 2.810 108 R HA 0.423 4.763 4.340 0.000 0.000 0.266 108 R C -0.960 175.131 176.300 -0.350 0.000 1.061 108 R CA -1.107 54.714 56.100 -0.465 0.000 0.943 108 R CB 0.281 30.270 30.300 -0.518 0.000 1.237 108 R HN 0.555 nan 8.270 nan 0.000 0.459 109 T N -1.141 113.323 114.554 -0.151 0.000 2.898 109 T HA 0.178 4.528 4.350 0.000 0.000 0.301 109 T C 0.665 175.437 174.700 0.119 0.000 1.049 109 T CA -0.788 61.312 62.100 0.001 0.000 1.095 109 T CB 1.131 70.007 68.868 0.014 0.000 0.976 109 T HN 0.492 nan 8.240 nan 0.000 0.539 110 V N 1.592 121.640 119.914 0.223 0.000 2.752 110 V HA 0.375 4.495 4.120 0.000 0.000 0.306 110 V C 0.302 176.552 176.094 0.260 0.000 1.099 110 V CA 0.673 63.155 62.300 0.304 0.000 1.240 110 V CB -0.480 31.458 31.823 0.192 0.000 0.887 110 V HN 1.371 nan 8.190 nan 0.000 0.499 111 A N 6.253 129.284 122.820 0.353 0.000 2.427 111 A HA 0.871 5.191 4.320 0.000 0.000 0.298 111 A C -0.196 177.574 177.584 0.309 0.000 1.036 111 A CA -0.173 52.025 52.037 0.268 0.000 0.701 111 A CB 1.528 20.665 19.000 0.228 0.000 1.250 111 A HN 1.969 nan 8.150 nan 0.000 0.412 112 A N 3.703 126.647 122.820 0.206 0.000 2.371 112 A HA 0.741 5.062 4.320 0.000 0.000 0.257 112 A C -2.314 175.307 177.584 0.061 0.000 1.089 112 A CA -1.317 50.803 52.037 0.139 0.000 0.794 112 A CB -0.271 18.788 19.000 0.098 0.000 1.029 112 A HN 0.585 nan 8.150 nan 0.000 0.488 113 P HA 0.226 nan 4.420 nan 0.000 0.278 113 P C -0.486 176.797 177.300 -0.028 0.000 1.238 113 P CA -0.178 62.907 63.100 -0.024 0.000 0.794 113 P CB 1.007 32.537 31.700 -0.284 0.000 0.955 114 S N 0.756 116.479 115.700 0.038 0.000 2.537 114 S HA 0.368 4.838 4.470 0.000 0.000 0.275 114 S C 0.083 174.589 174.600 -0.158 0.000 1.272 114 S CA -0.527 57.626 58.200 -0.079 0.000 1.050 114 S CB 0.528 63.756 63.200 0.047 0.000 0.961 114 S HN 0.202 nan 8.310 nan 0.000 0.496 115 V N 4.180 123.838 119.914 -0.427 0.000 2.555 115 V HA 0.629 4.749 4.120 0.000 0.000 0.302 115 V C -1.026 174.692 176.094 -0.627 0.000 1.038 115 V CA -0.603 61.496 62.300 -0.335 0.000 0.887 115 V CB 0.931 32.605 31.823 -0.247 0.000 0.991 115 V HN 0.771 nan 8.190 nan 0.000 0.434 116 F N 3.879 123.776 119.950 -0.087 0.000 2.578 116 F HA 0.667 5.194 4.527 0.000 0.000 0.311 116 F C -0.278 175.358 175.800 -0.273 0.000 1.094 116 F CA -0.624 57.246 58.000 -0.217 0.000 0.923 116 F CB 1.973 40.800 39.000 -0.288 0.000 1.230 116 F HN 0.314 nan 8.300 nan 0.000 0.450 117 I N 2.315 122.781 120.570 -0.174 0.000 2.530 117 I HA 0.596 4.766 4.170 0.000 0.000 0.297 117 I C -1.701 174.220 176.117 -0.326 0.000 1.011 117 I CA -0.735 60.534 61.300 -0.051 0.000 1.107 117 I CB 1.442 39.565 38.000 0.204 0.000 1.285 117 I HN 0.455 nan 8.210 nan 0.000 0.436 118 F N 7.062 127.135 119.950 0.205 0.000 2.507 118 F HA 0.535 5.062 4.527 0.000 0.000 0.328 118 F C -2.295 173.443 175.800 -0.103 0.000 1.136 118 F CA -2.229 55.781 58.000 0.016 0.000 0.930 118 F CB 1.276 40.290 39.000 0.024 0.000 1.166 118 F HN 0.244 nan 8.300 nan 0.000 0.436 119 P HA 0.233 nan 4.420 nan 0.000 0.274 119 P C -2.578 174.606 177.300 -0.193 0.000 1.246 119 P CA -1.351 61.406 63.100 -0.571 0.000 0.795 119 P CB -0.005 31.118 31.700 -0.961 0.000 1.006 120 P HA 0.009 nan 4.420 nan 0.000 0.266 120 P C 0.032 177.236 177.300 -0.161 0.000 1.195 120 P CA 0.234 63.191 63.100 -0.237 0.000 0.768 120 P CB 0.055 31.479 31.700 -0.462 0.000 0.838 121 S N 0.978 116.605 115.700 -0.122 0.000 2.593 121 S HA 0.106 4.576 4.470 0.000 0.000 0.269 121 S C 0.497 175.050 174.600 -0.078 0.000 1.334 121 S CA -0.189 57.959 58.200 -0.086 0.000 1.015 121 S CB 0.450 63.606 63.200 -0.075 0.000 0.912 121 S HN 0.310 nan 8.310 nan 0.000 0.541 122 D N 0.423 120.794 120.400 -0.049 0.000 2.183 122 D HA -0.027 4.613 4.640 0.000 0.000 0.203 122 D C 1.651 177.930 176.300 -0.035 0.000 0.969 122 D CA 1.016 54.997 54.000 -0.032 0.000 0.842 122 D CB -0.256 40.536 40.800 -0.013 0.000 0.957 122 D HN 0.806 nan 8.370 nan 0.000 0.484 123 E N 0.535 120.712 120.200 -0.039 0.000 2.070 123 E HA -0.299 4.051 4.350 0.000 0.000 0.197 123 E C 1.994 178.567 176.600 -0.046 0.000 1.004 123 E CA 1.121 57.498 56.400 -0.038 0.000 0.805 123 E CB 0.053 29.730 29.700 -0.040 0.000 0.744 123 E HN 0.299 nan 8.360 nan 0.000 0.451 124 Q N -0.225 119.537 119.800 -0.063 0.000 2.046 124 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 124 Q C 2.282 178.236 176.000 -0.076 0.000 0.975 124 Q CA 0.919 56.677 55.803 -0.076 0.000 0.836 124 Q CB 0.007 28.683 28.738 -0.103 0.000 0.896 124 Q HN 0.232 nan 8.270 nan 0.000 0.428 125 L N 1.688 122.860 121.223 -0.085 0.000 2.013 125 L HA -0.238 4.102 4.340 0.000 0.000 0.212 125 L C 2.181 179.034 176.870 -0.027 0.000 1.073 125 L CA 2.199 57.002 54.840 -0.062 0.000 0.753 125 L CB -0.884 41.152 42.059 -0.039 0.000 0.890 125 L HN 0.346 nan 8.230 nan 0.000 0.432 126 K N -1.196 119.190 120.400 -0.022 0.000 2.551 126 K HA 0.007 4.327 4.320 0.000 0.000 0.192 126 K C 1.440 178.031 176.600 -0.016 0.000 1.027 126 K CA 0.924 57.203 56.287 -0.012 0.000 1.059 126 K CB -0.210 32.285 32.500 -0.008 0.000 0.831 126 K HN 0.306 nan 8.250 nan 0.000 0.508 127 S N -0.827 114.857 115.700 -0.025 0.000 2.540 127 S HA 0.267 4.737 4.470 0.000 0.000 0.218 127 S C 1.310 175.897 174.600 -0.022 0.000 0.977 127 S CA 0.094 58.280 58.200 -0.024 0.000 0.918 127 S CB 0.325 63.507 63.200 -0.030 0.000 0.806 127 S HN 0.597 nan 8.310 nan 0.000 0.496 128 G N 0.698 109.485 108.800 -0.022 0.000 2.179 128 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 128 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 128 G C 0.193 175.080 174.900 -0.021 0.000 0.990 128 G CA 0.301 45.393 45.100 -0.014 0.000 0.646 128 G HN 1.407 nan 8.290 nan 0.000 0.517 129 T N -2.601 111.926 114.554 -0.044 0.000 2.864 129 T HA 0.931 5.281 4.350 0.000 0.000 0.289 129 T C -0.561 174.062 174.700 -0.127 0.000 1.082 129 T CA 0.165 62.228 62.100 -0.062 0.000 1.009 129 T CB 2.310 71.146 68.868 -0.054 0.000 1.234 129 T HN 1.906 nan 8.240 nan 0.000 0.526 130 A N 1.237 123.957 122.820 -0.168 0.000 2.414 130 A HA 0.698 5.018 4.320 0.000 0.000 0.286 130 A C -0.429 176.996 177.584 -0.264 0.000 1.073 130 A CA -0.765 51.073 52.037 -0.332 0.000 0.727 130 A CB 1.269 19.896 19.000 -0.622 0.000 1.215 130 A HN 0.811 nan 8.150 nan 0.000 0.430 131 S N 1.009 116.571 115.700 -0.230 0.000 2.451 131 S HA 0.622 5.092 4.470 0.000 0.000 0.301 131 S C -0.185 174.330 174.600 -0.141 0.000 1.116 131 S CA -0.548 57.556 58.200 -0.161 0.000 1.093 131 S CB 1.503 64.644 63.200 -0.099 0.000 1.017 131 S HN 0.662 nan 8.310 nan 0.000 0.482 132 V N 3.378 123.216 119.914 -0.126 0.000 2.435 132 V HA 0.525 4.645 4.120 0.000 0.000 0.290 132 V C -0.376 175.837 176.094 0.199 0.000 1.030 132 V CA -0.703 61.617 62.300 0.035 0.000 0.881 132 V CB 1.554 33.380 31.823 0.005 0.000 0.983 132 V HN 0.666 nan 8.190 nan 0.000 0.445 133 V N 3.779 123.944 119.914 0.420 0.000 2.409 133 V HA 0.376 4.496 4.120 0.000 0.000 0.291 133 V C -0.235 176.245 176.094 0.643 0.000 1.020 133 V CA -0.454 62.147 62.300 0.502 0.000 0.848 133 V CB 1.687 33.721 31.823 0.351 0.000 0.990 133 V HN 1.037 nan 8.190 nan 0.000 0.430 134 c N 7.286 126.234 118.600 0.580 0.000 2.322 134 c HA 0.812 5.382 4.570 0.000 0.000 0.324 134 c C -0.491 173.767 174.090 0.280 0.000 1.284 134 c CA -0.586 55.927 56.329 0.306 0.000 1.606 134 c CB 0.380 42.860 42.510 -0.050 0.000 2.251 134 c HN 0.846 nan 8.230 nan 0.000 0.502 135 L N 6.957 128.359 121.223 0.298 0.000 2.313 135 L HA 0.747 5.087 4.340 0.000 0.000 0.283 135 L C -1.251 175.774 176.870 0.259 0.000 1.013 135 L CA -0.153 54.883 54.840 0.327 0.000 0.816 135 L CB 1.340 43.677 42.059 0.463 0.000 1.236 135 L HN 0.584 nan 8.230 nan 0.000 0.419 136 L N 5.243 126.587 121.223 0.201 0.000 2.276 136 L HA 0.510 4.850 4.340 0.000 0.000 0.286 136 L C -0.290 176.801 176.870 0.368 0.000 1.024 136 L CA -0.031 54.891 54.840 0.136 0.000 0.826 136 L CB 0.874 42.837 42.059 -0.161 0.000 1.211 136 L HN 0.611 nan 8.230 nan 0.000 0.422 137 N N 3.335 122.251 118.700 0.360 0.000 2.421 137 N HA 0.354 5.094 4.740 0.000 0.000 0.285 137 N C -0.696 175.015 175.510 0.335 0.000 1.027 137 N CA -0.228 53.036 53.050 0.356 0.000 0.918 137 N CB 0.733 39.440 38.487 0.367 0.000 1.152 137 N HN 0.399 nan 8.380 nan 0.000 0.485 138 N N 1.895 120.735 118.700 0.233 0.000 2.610 138 N HA -0.215 4.526 4.740 0.000 0.000 0.271 138 N C -1.382 174.238 175.510 0.184 0.000 1.146 138 N CA 0.890 54.014 53.050 0.123 0.000 0.711 138 N CB -1.503 37.051 38.487 0.112 0.000 0.883 138 N HN 0.487 nan 8.380 nan 0.000 0.548 139 F N -1.147 118.868 119.950 0.109 0.000 2.620 139 F HA 0.843 5.370 4.527 0.000 0.000 0.320 139 F C -0.785 175.197 175.800 0.303 0.000 1.069 139 F CA -1.351 56.698 58.000 0.081 0.000 0.953 139 F CB 1.456 40.312 39.000 -0.241 0.000 1.322 139 F HN 0.042 nan 8.300 nan 0.000 0.479 140 Y N 1.923 122.467 120.300 0.408 0.000 2.480 140 Y HA 0.549 5.099 4.550 0.000 0.000 0.329 140 Y C -2.963 173.229 175.900 0.488 0.000 1.127 140 Y CA -2.174 56.161 58.100 0.393 0.000 1.037 140 Y CB 2.527 41.111 38.460 0.208 0.000 1.320 140 Y HN 0.524 nan 8.280 nan 0.000 0.446 141 P HA 0.191 nan 4.420 nan 0.000 0.277 141 P C 0.196 177.437 177.300 -0.098 0.000 1.276 141 P CA -0.069 62.629 63.100 -0.670 0.000 0.788 141 P CB 1.132 32.571 31.700 -0.435 0.000 1.114 142 R N -0.359 119.911 120.500 -0.382 0.000 2.081 142 R HA -0.071 4.269 4.340 0.000 0.000 0.235 142 R C 0.700 177.003 176.300 0.004 0.000 1.131 142 R CA 1.009 56.844 56.100 -0.441 0.000 0.960 142 R CB -0.229 29.584 30.300 -0.812 0.000 0.856 142 R HN 0.481 nan 8.270 nan 0.000 0.436 143 E N 0.685 120.860 120.200 -0.043 0.000 2.558 143 E HA 0.039 4.389 4.350 0.000 0.000 0.255 143 E C -1.112 175.535 176.600 0.078 0.000 0.968 143 E CA 0.671 57.066 56.400 -0.007 0.000 0.939 143 E CB 1.082 30.748 29.700 -0.056 0.000 0.921 143 E HN 0.393 nan 8.360 nan 0.000 0.477 144 A N 4.164 127.002 122.820 0.030 0.000 2.574 144 A HA 0.483 4.803 4.320 0.000 0.000 0.297 144 A C -0.865 176.683 177.584 -0.060 0.000 1.062 144 A CA -0.760 51.266 52.037 -0.020 0.000 0.686 144 A CB 1.444 20.285 19.000 -0.265 0.000 1.285 144 A HN 0.429 nan 8.150 nan 0.000 0.403 145 K N 1.173 121.529 120.400 -0.072 0.000 2.274 145 K HA 0.677 4.997 4.320 0.000 0.000 0.262 145 K C -1.505 175.029 176.600 -0.109 0.000 0.961 145 K CA -0.358 55.886 56.287 -0.070 0.000 0.833 145 K CB 1.611 34.077 32.500 -0.056 0.000 1.102 145 K HN 0.486 nan 8.250 nan 0.000 0.436 146 V N 4.660 124.512 119.914 -0.103 0.000 2.444 146 V HA 0.330 4.450 4.120 0.000 0.000 0.294 146 V C -0.731 175.275 176.094 -0.146 0.000 1.022 146 V CA -0.827 61.371 62.300 -0.170 0.000 0.850 146 V CB 1.553 33.267 31.823 -0.182 0.000 0.992 146 V HN 0.789 nan 8.190 nan 0.000 0.426 147 Q N 2.964 122.644 119.800 -0.199 0.000 2.337 147 Q HA 0.476 4.816 4.340 0.000 0.000 0.266 147 Q C -1.595 174.284 176.000 -0.203 0.000 1.023 147 Q CA -0.514 55.222 55.803 -0.111 0.000 0.829 147 Q CB 2.882 31.581 28.738 -0.066 0.000 1.306 147 Q HN 0.716 nan 8.270 nan 0.000 0.449 148 W N 2.325 123.624 121.300 -0.003 0.000 2.433 148 W HA 0.386 5.046 4.660 0.000 0.000 0.315 148 W C -0.143 176.354 176.519 -0.036 0.000 1.087 148 W CA -0.501 56.845 57.345 0.002 0.000 1.205 148 W CB 1.246 30.726 29.460 0.033 0.000 1.288 148 W HN 0.163 nan 8.180 nan 0.000 0.504 149 K N 3.118 123.636 120.400 0.198 0.000 2.345 149 K HA 0.614 4.934 4.320 0.000 0.000 0.255 149 K C -1.342 175.236 176.600 -0.037 0.000 0.934 149 K CA -1.098 55.214 56.287 0.041 0.000 0.801 149 K CB 2.548 35.033 32.500 -0.025 0.000 1.137 149 K HN 0.153 nan 8.250 nan 0.000 0.424 150 V N 3.134 122.938 119.914 -0.183 0.000 2.376 150 V HA 0.077 4.198 4.120 0.000 0.000 0.287 150 V C -0.297 175.527 176.094 -0.449 0.000 1.015 150 V CA -0.624 61.399 62.300 -0.463 0.000 0.834 150 V CB 1.097 32.601 31.823 -0.532 0.000 1.001 150 V HN 0.846 nan 8.190 nan 0.000 0.428 151 D N 4.348 124.504 120.400 -0.407 0.000 2.701 151 D HA -0.219 4.421 4.640 0.000 0.000 0.235 151 D C 0.991 177.192 176.300 -0.166 0.000 1.155 151 D CA 1.401 55.258 54.000 -0.238 0.000 0.649 151 D CB -0.732 39.962 40.800 -0.177 0.000 1.050 151 D HN 0.919 nan 8.370 nan 0.000 0.425 152 N N -2.270 116.340 118.700 -0.150 0.000 2.878 152 N HA -0.243 4.498 4.740 0.000 0.000 0.247 152 N C -0.398 175.059 175.510 -0.089 0.000 1.021 152 N CA 1.340 54.330 53.050 -0.100 0.000 0.873 152 N CB -0.876 37.565 38.487 -0.076 0.000 1.128 152 N HN 0.594 nan 8.380 nan 0.000 0.571 153 A N 0.344 123.095 122.820 -0.115 0.000 2.301 153 A HA 0.560 4.880 4.320 0.000 0.000 0.312 153 A C 0.346 177.891 177.584 -0.064 0.000 1.182 153 A CA -0.553 51.429 52.037 -0.091 0.000 0.826 153 A CB 0.738 19.668 19.000 -0.116 0.000 1.134 153 A HN 0.311 nan 8.150 nan 0.000 0.501 154 L N 2.413 123.617 121.223 -0.031 0.000 2.455 154 L HA 0.100 4.440 4.340 0.000 0.000 0.272 154 L C -0.162 176.716 176.870 0.014 0.000 1.174 154 L CA -0.018 54.824 54.840 0.003 0.000 0.869 154 L CB 0.669 42.730 42.059 0.003 0.000 1.130 154 L HN 0.700 nan 8.230 nan 0.000 0.474 155 Q N 3.213 123.050 119.800 0.062 0.000 2.230 155 Q HA 0.303 4.643 4.340 0.000 0.000 0.253 155 Q C -0.661 175.378 176.000 0.067 0.000 0.919 155 Q CA -0.198 55.639 55.803 0.057 0.000 0.908 155 Q CB 1.984 30.770 28.738 0.080 0.000 1.245 155 Q HN 0.550 nan 8.270 nan 0.000 0.437 156 S N -0.252 115.472 115.700 0.040 0.000 2.549 156 S HA 0.525 4.995 4.470 0.000 0.000 0.297 156 S C 0.573 175.195 174.600 0.037 0.000 1.115 156 S CA 0.146 58.370 58.200 0.040 0.000 1.059 156 S CB 0.936 64.151 63.200 0.025 0.000 1.046 156 S HN 0.864 nan 8.310 nan 0.000 0.506 157 G N 3.088 111.913 108.800 0.042 0.000 2.483 157 G HA2 -0.269 3.691 3.960 0.000 0.000 0.309 157 G HA3 -0.269 3.691 3.960 0.000 0.000 0.309 157 G C 0.204 175.117 174.900 0.021 0.000 0.908 157 G CA 1.038 46.158 45.100 0.034 0.000 0.943 157 G HN 0.848 nan 8.290 nan 0.000 0.511 158 N N -0.987 117.720 118.700 0.013 0.000 2.299 158 N HA 0.251 4.991 4.740 0.000 0.000 0.246 158 N C 0.311 175.792 175.510 -0.047 0.000 1.254 158 N CA 0.300 53.340 53.050 -0.016 0.000 0.879 158 N CB 0.307 38.779 38.487 -0.026 0.000 1.214 158 N HN 0.576 nan 8.380 nan 0.000 0.510 159 S N -0.797 114.901 115.700 -0.004 0.000 2.667 159 S HA 0.767 5.237 4.470 0.000 0.000 0.292 159 S C -1.064 173.579 174.600 0.072 0.000 1.126 159 S CA -0.660 57.548 58.200 0.014 0.000 0.881 159 S CB 2.202 65.456 63.200 0.090 0.000 1.132 159 S HN 0.006 nan 8.310 nan 0.000 0.492 160 Q N 0.215 120.073 119.800 0.097 0.000 2.331 160 Q HA 0.533 4.873 4.340 0.000 0.000 0.272 160 Q C -1.482 174.593 176.000 0.125 0.000 1.062 160 Q CA -0.338 55.520 55.803 0.091 0.000 0.806 160 Q CB 2.272 31.046 28.738 0.060 0.000 1.312 160 Q HN 0.760 nan 8.270 nan 0.000 0.431 161 E N 0.539 120.805 120.200 0.111 0.000 2.214 161 E HA 0.719 5.069 4.350 0.000 0.000 0.274 161 E C -0.968 175.692 176.600 0.099 0.000 0.977 161 E CA -0.584 55.887 56.400 0.118 0.000 0.827 161 E CB 1.866 31.627 29.700 0.103 0.000 1.130 161 E HN 0.351 nan 8.360 nan 0.000 0.394 162 S N 1.508 117.274 115.700 0.111 0.000 2.541 162 S HA 0.531 5.001 4.470 0.000 0.000 0.280 162 S C -1.434 173.238 174.600 0.120 0.000 1.112 162 S CA -0.655 57.604 58.200 0.098 0.000 0.925 162 S CB 1.252 64.503 63.200 0.085 0.000 1.067 162 S HN 0.220 nan 8.310 nan 0.000 0.479 163 V N 3.739 123.720 119.914 0.112 0.000 2.588 163 V HA 0.546 4.666 4.120 0.000 0.000 0.304 163 V C 0.714 176.890 176.094 0.135 0.000 1.042 163 V CA -0.827 61.556 62.300 0.138 0.000 0.877 163 V CB 1.589 33.474 31.823 0.103 0.000 0.996 163 V HN 1.025 nan 8.190 nan 0.000 0.425 164 T N 1.042 115.686 114.554 0.150 0.000 2.726 164 T HA 0.318 4.668 4.350 0.000 0.000 0.294 164 T C 0.166 174.969 174.700 0.173 0.000 1.013 164 T CA -0.539 61.634 62.100 0.122 0.000 0.996 164 T CB 0.750 69.665 68.868 0.078 0.000 1.016 164 T HN 0.605 nan 8.240 nan 0.000 0.529 165 E N 0.661 120.922 120.200 0.103 0.000 2.392 165 E HA 0.077 4.427 4.350 0.000 0.000 0.256 165 E C 0.335 176.896 176.600 -0.065 0.000 1.145 165 E CA -0.130 56.319 56.400 0.081 0.000 0.929 165 E CB 0.402 30.126 29.700 0.040 0.000 0.998 165 E HN 0.624 nan 8.360 nan 0.000 0.442 166 Q N 1.030 120.699 119.800 -0.219 0.000 2.286 166 Q HA -0.059 4.281 4.340 0.000 0.000 0.290 166 Q C -0.470 175.390 176.000 -0.234 0.000 1.049 166 Q CA 0.412 55.927 55.803 -0.481 0.000 0.923 166 Q CB 0.359 28.862 28.738 -0.393 0.000 1.183 166 Q HN 0.337 nan 8.270 nan 0.000 0.383 167 D N 0.185 120.446 120.400 -0.231 0.000 2.455 167 D HA -0.043 4.597 4.640 0.000 0.000 0.241 167 D C 0.636 176.882 176.300 -0.090 0.000 1.138 167 D CA 0.204 54.131 54.000 -0.122 0.000 0.877 167 D CB 0.774 41.511 40.800 -0.106 0.000 1.187 167 D HN 0.488 nan 8.370 nan 0.000 0.451 168 S N 2.402 118.072 115.700 -0.051 0.000 2.603 168 S HA 0.047 4.517 4.470 0.000 0.000 0.220 168 S C 1.146 175.732 174.600 -0.023 0.000 0.967 168 S CA 0.210 58.393 58.200 -0.029 0.000 0.920 168 S CB 0.161 63.356 63.200 -0.008 0.000 0.773 168 S HN 0.457 nan 8.310 nan 0.000 0.529 169 K N 0.978 121.360 120.400 -0.031 0.000 2.286 169 K HA 0.101 4.421 4.320 0.000 0.000 0.203 169 K C 0.756 177.334 176.600 -0.036 0.000 1.078 169 K CA 1.020 57.292 56.287 -0.024 0.000 0.957 169 K CB 0.196 32.687 32.500 -0.015 0.000 1.018 169 K HN 0.474 nan 8.250 nan 0.000 0.484 170 D N -1.116 119.255 120.400 -0.048 0.000 2.469 170 D HA 0.065 4.705 4.640 0.000 0.000 0.213 170 D C -0.281 175.963 176.300 -0.092 0.000 1.135 170 D CA -0.029 53.937 54.000 -0.056 0.000 0.834 170 D CB 0.596 41.376 40.800 -0.033 0.000 1.009 170 D HN -0.080 nan 8.370 nan 0.000 0.507 171 S N -0.809 114.820 115.700 -0.118 0.000 3.445 171 S HA -0.208 4.262 4.470 0.000 0.000 0.319 171 S C 0.664 175.141 174.600 -0.205 0.000 1.209 171 S CA 1.140 59.236 58.200 -0.173 0.000 0.934 171 S CB -2.888 60.204 63.200 -0.180 0.000 0.999 171 S HN 0.827 nan 8.310 nan 0.000 0.582 172 T N -1.431 113.015 114.554 -0.181 0.000 2.897 172 T HA 0.729 5.079 4.350 0.000 0.000 0.278 172 T C -0.162 174.291 174.700 -0.412 0.000 0.981 172 T CA -0.645 61.358 62.100 -0.162 0.000 0.973 172 T CB 0.858 69.692 68.868 -0.056 0.000 1.092 172 T HN 0.193 nan 8.240 nan 0.000 0.543 173 Y N -0.737 119.319 120.300 -0.406 0.000 2.587 173 Y HA 0.656 5.206 4.550 0.000 0.000 0.337 173 Y C 0.574 176.100 175.900 -0.622 0.000 1.065 173 Y CA -0.852 56.924 58.100 -0.540 0.000 1.126 173 Y CB 2.401 40.401 38.460 -0.766 0.000 1.279 173 Y HN 0.785 nan 8.280 nan 0.000 0.489 174 S N 1.396 117.058 115.700 -0.062 0.000 2.632 174 S HA 0.766 5.236 4.470 0.000 0.000 0.289 174 S C -1.755 173.025 174.600 0.299 0.000 1.115 174 S CA -0.857 57.453 58.200 0.183 0.000 0.889 174 S CB 2.199 65.501 63.200 0.170 0.000 1.116 174 S HN 0.577 nan 8.310 nan 0.000 0.486 175 L N 1.826 123.297 121.223 0.413 0.000 2.482 175 L HA 0.686 5.026 4.340 0.000 0.000 0.263 175 L C -1.032 175.980 176.870 0.236 0.000 0.957 175 L CA -0.291 54.740 54.840 0.318 0.000 0.836 175 L CB 2.003 44.290 42.059 0.381 0.000 1.324 175 L HN 0.824 nan 8.230 nan 0.000 0.406 176 S N 2.069 117.884 115.700 0.192 0.000 2.475 176 S HA 0.672 5.142 4.470 0.000 0.000 0.298 176 S C -0.559 174.160 174.600 0.198 0.000 1.119 176 S CA -0.596 57.721 58.200 0.195 0.000 1.085 176 S CB 1.760 65.059 63.200 0.165 0.000 1.028 176 S HN 0.610 nan 8.310 nan 0.000 0.489 177 S N 1.942 117.793 115.700 0.252 0.000 2.449 177 S HA 0.657 5.127 4.470 0.000 0.000 0.310 177 S C -0.816 174.071 174.600 0.477 0.000 1.096 177 S CA -0.470 57.937 58.200 0.345 0.000 1.095 177 S CB 0.761 64.164 63.200 0.339 0.000 1.007 177 S HN 0.812 nan 8.310 nan 0.000 0.474 178 T N 5.339 120.087 114.554 0.324 0.000 2.786 178 T HA 0.416 4.766 4.350 0.000 0.000 0.283 178 T C -0.864 173.814 174.700 -0.035 0.000 0.992 178 T CA -0.428 61.777 62.100 0.174 0.000 0.954 178 T CB 1.010 69.934 68.868 0.094 0.000 0.934 178 T HN 0.509 nan 8.240 nan 0.000 0.440 179 L N 4.819 125.830 121.223 -0.354 0.000 2.264 179 L HA 0.597 4.937 4.340 0.000 0.000 0.289 179 L C 0.204 176.894 176.870 -0.300 0.000 1.044 179 L CA -0.016 54.474 54.840 -0.584 0.000 0.807 179 L CB 0.819 42.079 42.059 -1.331 0.000 1.192 179 L HN 0.759 nan 8.230 nan 0.000 0.425 180 T N 4.177 118.623 114.554 -0.180 0.000 2.791 180 T HA 0.687 5.037 4.350 0.000 0.000 0.288 180 T C -0.284 174.376 174.700 -0.067 0.000 0.999 180 T CA -0.648 61.387 62.100 -0.109 0.000 0.952 180 T CB 0.598 69.424 68.868 -0.069 0.000 0.938 180 T HN 0.476 nan 8.240 nan 0.000 0.444 181 L N 2.342 123.540 121.223 -0.042 0.000 2.301 181 L HA 0.694 5.034 4.340 0.000 0.000 0.264 181 L C 0.738 177.622 176.870 0.023 0.000 1.016 181 L CA -1.314 53.544 54.840 0.030 0.000 0.821 181 L CB 2.333 44.473 42.059 0.136 0.000 1.346 181 L HN 0.880 nan 8.230 nan 0.000 0.429 182 S N -0.358 115.372 115.700 0.050 0.000 2.592 182 S HA 0.154 4.624 4.470 0.000 0.000 0.271 182 S C 0.804 175.451 174.600 0.078 0.000 1.326 182 S CA -0.511 57.713 58.200 0.040 0.000 1.024 182 S CB 1.456 64.678 63.200 0.038 0.000 0.921 182 S HN 0.728 nan 8.310 nan 0.000 0.527 183 K N 1.359 121.792 120.400 0.055 0.000 2.044 183 K HA -0.198 4.122 4.320 0.000 0.000 0.210 183 K C 2.230 178.914 176.600 0.141 0.000 1.049 183 K CA 1.587 57.930 56.287 0.094 0.000 0.927 183 K CB -0.961 31.569 32.500 0.049 0.000 0.713 183 K HN 0.820 nan 8.250 nan 0.000 0.443 184 A N 1.468 124.339 122.820 0.085 0.000 1.865 184 A HA -0.240 4.081 4.320 0.000 0.000 0.217 184 A C 1.909 179.530 177.584 0.062 0.000 1.191 184 A CA 2.254 54.328 52.037 0.061 0.000 0.623 184 A CB -0.851 18.169 19.000 0.034 0.000 0.826 184 A HN 0.531 nan 8.150 nan 0.000 0.444 185 D N -2.053 118.401 120.400 0.089 0.000 2.144 185 D HA -0.190 4.450 4.640 0.000 0.000 0.199 185 D C 1.705 178.120 176.300 0.192 0.000 0.984 185 D CA 1.427 55.491 54.000 0.107 0.000 0.834 185 D CB -0.341 40.541 40.800 0.137 0.000 0.955 185 D HN 0.522 nan 8.370 nan 0.000 0.465 186 Y N 1.452 121.824 120.300 0.120 0.000 2.224 186 Y HA -0.091 4.459 4.550 0.000 0.000 0.289 186 Y C 1.610 177.622 175.900 0.188 0.000 1.146 186 Y CA 1.670 59.885 58.100 0.192 0.000 1.182 186 Y CB 0.021 38.517 38.460 0.059 0.000 0.983 186 Y HN 0.046 nan 8.280 nan 0.000 0.524 187 E N -0.332 119.891 120.200 0.038 0.000 2.489 187 E HA -0.055 4.295 4.350 0.000 0.000 0.193 187 E C 1.469 177.990 176.600 -0.132 0.000 1.057 187 E CA 0.213 56.574 56.400 -0.066 0.000 0.866 187 E CB 0.058 29.777 29.700 0.031 0.000 0.916 187 E HN 0.483 nan 8.360 nan 0.000 0.500 188 K N 0.228 120.488 120.400 -0.235 0.000 2.418 188 K HA 0.022 4.342 4.320 0.000 0.000 0.195 188 K C 0.383 176.611 176.600 -0.619 0.000 1.035 188 K CA 0.545 56.562 56.287 -0.451 0.000 1.003 188 K CB 0.314 32.463 32.500 -0.586 0.000 0.793 188 K HN 0.122 nan 8.250 nan 0.000 0.494 189 H N -1.342 117.684 119.070 -0.072 0.000 2.747 189 H HA 0.170 4.726 4.556 0.000 0.000 0.371 189 H C 0.329 175.582 175.328 -0.125 0.000 1.161 189 H CA -0.608 55.350 56.048 -0.149 0.000 1.167 189 H CB 2.186 31.770 29.762 -0.297 0.000 1.732 189 H HN -0.248 nan 8.280 nan 0.000 0.544 190 K N 1.031 121.413 120.400 -0.029 0.000 2.214 190 K HA 0.145 4.465 4.320 0.000 0.000 0.210 190 K C -0.041 176.537 176.600 -0.037 0.000 1.036 190 K CA 0.532 56.811 56.287 -0.013 0.000 0.958 190 K CB 0.138 32.628 32.500 -0.017 0.000 0.973 190 K HN 0.313 nan 8.250 nan 0.000 0.466 191 V N 2.529 122.346 119.914 -0.161 0.000 2.465 191 V HA 0.287 4.407 4.120 0.000 0.000 0.279 191 V C -0.833 174.988 176.094 -0.454 0.000 1.045 191 V CA -0.579 61.597 62.300 -0.206 0.000 0.938 191 V CB 0.617 32.349 31.823 -0.151 0.000 0.986 191 V HN 0.122 nan 8.190 nan 0.000 0.467 192 Y N 2.374 122.433 120.300 -0.402 0.000 2.350 192 Y HA 0.746 5.296 4.550 0.000 0.000 0.338 192 Y C 0.220 175.972 175.900 -0.246 0.000 0.961 192 Y CA -0.471 57.407 58.100 -0.370 0.000 1.100 192 Y CB 2.188 40.237 38.460 -0.685 0.000 1.179 192 Y HN 0.787 nan 8.280 nan 0.000 0.454 193 A N 1.972 124.864 122.820 0.120 0.000 2.455 193 A HA 0.717 5.037 4.320 0.000 0.000 0.300 193 A C -1.006 176.551 177.584 -0.045 0.000 1.040 193 A CA -0.797 51.263 52.037 0.039 0.000 0.697 193 A CB 0.357 19.333 19.000 -0.040 0.000 1.265 193 A HN 0.938 nan 8.150 nan 0.000 0.407 194 c N 0.942 119.336 118.600 -0.343 0.000 2.329 194 c HA 0.824 5.394 4.570 0.000 0.000 0.329 194 c C -0.094 173.780 174.090 -0.361 0.000 1.275 194 c CA -0.687 55.245 56.329 -0.662 0.000 1.726 194 c CB 0.413 42.226 42.510 -1.161 0.000 2.291 194 c HN 0.943 nan 8.230 nan 0.000 0.514 195 E N 2.197 122.215 120.200 -0.303 0.000 2.156 195 E HA 0.588 4.938 4.350 0.000 0.000 0.279 195 E C -1.188 175.287 176.600 -0.209 0.000 0.965 195 E CA -0.411 55.866 56.400 -0.205 0.000 0.789 195 E CB 1.532 31.147 29.700 -0.141 0.000 1.098 195 E HN 0.727 nan 8.360 nan 0.000 0.397 196 V N 4.066 123.872 119.914 -0.182 0.000 2.417 196 V HA 0.321 4.441 4.120 0.000 0.000 0.291 196 V C -0.149 175.875 176.094 -0.117 0.000 1.024 196 V CA -0.615 61.581 62.300 -0.173 0.000 0.861 196 V CB 1.769 33.468 31.823 -0.205 0.000 0.985 196 V HN 0.720 nan 8.190 nan 0.000 0.436 197 T N 4.150 118.648 114.554 -0.094 0.000 2.797 197 T HA 0.675 5.025 4.350 0.000 0.000 0.279 197 T C -0.943 173.755 174.700 -0.003 0.000 0.991 197 T CA -0.397 61.673 62.100 -0.051 0.000 0.979 197 T CB 0.987 69.823 68.868 -0.054 0.000 0.943 197 T HN 0.882 nan 8.240 nan 0.000 0.444 198 H N 0.841 119.847 119.070 -0.107 0.000 3.112 198 H HA 0.290 4.846 4.556 0.000 0.000 0.347 198 H C 0.663 175.964 175.328 -0.045 0.000 1.188 198 H CA -0.502 55.487 56.048 -0.099 0.000 1.240 198 H CB 1.626 31.299 29.762 -0.149 0.000 1.920 198 H HN 0.440 nan 8.280 nan 0.000 0.535 199 Q N 2.744 122.176 119.800 -0.612 0.000 2.173 199 Q HA -0.078 4.262 4.340 0.000 0.000 0.208 199 Q C 1.887 177.822 176.000 -0.108 0.000 0.989 199 Q CA 2.511 58.114 55.803 -0.334 0.000 0.872 199 Q CB -0.592 27.941 28.738 -0.342 0.000 0.909 199 Q HN 0.880 nan 8.270 nan 0.000 0.420 200 G N -0.638 108.202 108.800 0.067 0.000 2.471 200 G HA2 -0.011 3.949 3.960 0.000 0.000 0.219 200 G HA3 -0.011 3.949 3.960 0.000 0.000 0.219 200 G C 0.117 175.100 174.900 0.139 0.000 1.125 200 G CA 0.344 45.581 45.100 0.230 0.000 0.775 200 G HN 0.300 nan 8.290 nan 0.000 0.548 201 L N 1.262 122.553 121.223 0.113 0.000 2.307 201 L HA 0.255 4.595 4.340 0.000 0.000 0.282 201 L C 1.798 178.677 176.870 0.016 0.000 1.051 201 L CA -0.350 54.519 54.840 0.048 0.000 0.804 201 L CB 1.938 44.014 42.059 0.028 0.000 1.197 201 L HN 0.154 nan 8.230 nan 0.000 0.431 202 S N 0.390 116.094 115.700 0.007 0.000 2.423 202 S HA -0.026 4.445 4.470 0.000 0.000 0.231 202 S C 0.702 175.295 174.600 -0.011 0.000 1.014 202 S CA 0.500 58.698 58.200 -0.002 0.000 0.965 202 S CB -0.141 63.059 63.200 -0.002 0.000 0.785 202 S HN 0.752 nan 8.310 nan 0.000 0.495 203 S N 0.091 115.782 115.700 -0.015 0.000 2.596 203 S HA 0.717 5.187 4.470 0.000 0.000 0.270 203 S C -3.510 171.071 174.600 -0.031 0.000 1.155 203 S CA -1.589 56.597 58.200 -0.024 0.000 0.827 203 S CB 0.845 64.030 63.200 -0.024 0.000 1.130 203 S HN 0.079 nan 8.310 nan 0.000 0.467 204 P HA 0.412 nan 4.420 nan 0.000 0.272 204 P C -1.140 176.120 177.300 -0.065 0.000 1.223 204 P CA -0.510 62.557 63.100 -0.055 0.000 0.784 204 P CB 0.430 32.094 31.700 -0.061 0.000 0.923 205 V N 2.416 122.279 119.914 -0.085 0.000 2.417 205 V HA 0.341 4.461 4.120 0.000 0.000 0.291 205 V C 0.072 176.095 176.094 -0.118 0.000 1.024 205 V CA -0.199 62.043 62.300 -0.097 0.000 0.861 205 V CB 1.768 33.526 31.823 -0.108 0.000 0.985 205 V HN 0.536 nan 8.190 nan 0.000 0.436 206 T N 5.008 119.498 114.554 -0.106 0.000 2.797 206 T HA 0.560 4.910 4.350 0.000 0.000 0.279 206 T C -0.423 174.214 174.700 -0.105 0.000 0.991 206 T CA -0.681 61.351 62.100 -0.113 0.000 0.979 206 T CB 1.398 70.213 68.868 -0.089 0.000 0.943 206 T HN 0.417 nan 8.240 nan 0.000 0.444 207 K N 2.133 122.464 120.400 -0.116 0.000 2.292 207 K HA 0.733 5.053 4.320 0.000 0.000 0.257 207 K C -0.499 176.091 176.600 -0.018 0.000 0.940 207 K CA -0.519 55.723 56.287 -0.076 0.000 0.811 207 K CB 1.493 33.929 32.500 -0.106 0.000 1.120 207 K HN 0.765 nan 8.250 nan 0.000 0.428 208 S N 1.291 117.013 115.700 0.038 0.000 2.651 208 S HA 0.851 5.321 4.470 0.000 0.000 0.279 208 S C -1.140 173.580 174.600 0.201 0.000 1.148 208 S CA -0.976 57.267 58.200 0.072 0.000 0.837 208 S CB 0.951 64.145 63.200 -0.010 0.000 1.138 208 S HN 0.454 nan 8.310 nan 0.000 0.478 209 F N -1.117 118.916 119.950 0.138 0.000 2.645 209 F HA 0.746 5.273 4.527 0.000 0.000 0.310 209 F C -1.522 174.377 175.800 0.165 0.000 1.102 209 F CA -1.096 56.982 58.000 0.130 0.000 0.952 209 F CB 1.063 40.141 39.000 0.129 0.000 1.326 209 F HN 0.477 nan 8.300 nan 0.000 0.456 210 N N 1.823 120.712 118.700 0.315 0.000 2.424 210 N HA 0.259 4.999 4.740 0.000 0.000 0.271 210 N C -0.908 174.805 175.510 0.340 0.000 0.985 210 N CA -0.684 52.496 53.050 0.217 0.000 0.921 210 N CB 2.077 40.641 38.487 0.127 0.000 1.149 210 N HN 0.756 nan 8.380 nan 0.000 0.492 211 R N 1.055 121.741 120.500 0.309 0.000 2.486 211 R HA 0.129 4.469 4.340 0.000 0.000 0.303 211 R C 0.812 177.245 176.300 0.223 0.000 0.958 211 R CA 1.267 57.566 56.100 0.332 0.000 1.077 211 R CB -0.358 30.013 30.300 0.118 0.000 0.921 211 R HN 0.870 nan 8.270 nan 0.000 0.406 212 G N 2.721 111.655 108.800 0.224 0.000 2.141 212 G HA2 -0.251 3.709 3.960 0.000 0.000 0.231 212 G HA3 -0.251 3.709 3.960 0.000 0.000 0.231 212 G C -0.006 174.964 174.900 0.117 0.000 0.984 212 G CA 0.199 45.383 45.100 0.138 0.000 0.660 212 G HN 0.630 nan 8.290 nan 0.000 0.525 213 E N 0.000 120.291 120.200 0.151 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.472 56.400 0.120 0.000 0.976 213 E CB 0.000 29.801 29.700 0.168 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440