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 2je9_1_D DATA FIRST_RESID 2 DATA SEQUENCE MADTIVAVEL DSYPNTDIGD PNYPHIGIDI KSIRSKSTAR WNMQTGKVGT DATA SEQUENCE VHISYNSVAK RLSAVVSYSG SSSTTVSYDV DLNNVLPEWV RVGLSATTGL DATA SEQUENCE YKETNTILSW SFTSKLKTNS IADENSLHFS FHKFSQNPKD LILQGDAFTD DATA SEQUENCE SDGNLQLTKV SSSGDPQGNS VGRALFYAPV HIWEKSAVVA SFDATFTFLI DATA SEQUENCE KSPDREPADG ITFFIANTDT SIPSGSGGRL LGLFPDAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.306 176.300 0.010 0.000 1.140 2 M CA 0.000 55.306 55.300 0.009 0.000 0.988 2 M CB 0.000 32.606 32.600 0.009 0.000 1.302 3 A N 1.755 124.586 122.820 0.017 0.000 2.366 3 A HA 0.679 5.000 4.320 0.001 0.000 0.249 3 A C 0.156 177.752 177.584 0.020 0.000 1.084 3 A CA -0.104 51.945 52.037 0.020 0.000 0.794 3 A CB 0.111 19.134 19.000 0.039 0.000 1.034 3 A HN 0.985 nan 8.150 nan 0.000 0.491 4 D N 0.333 120.735 120.400 0.004 0.000 2.354 4 D HA 0.283 4.923 4.640 0.001 0.000 0.238 4 D C 0.003 176.321 176.300 0.030 0.000 1.250 4 D CA 0.918 54.919 54.000 0.001 0.000 0.911 4 D CB 0.314 41.088 40.800 -0.043 0.000 1.163 4 D HN 0.418 nan 8.370 nan 0.000 0.456 5 T N 1.342 115.918 114.554 0.037 0.000 2.770 5 T HA 0.495 4.846 4.350 0.001 0.000 0.283 5 T C -0.090 174.644 174.700 0.057 0.000 0.988 5 T CA -0.611 61.527 62.100 0.063 0.000 0.957 5 T CB 0.689 69.595 68.868 0.064 0.000 0.930 5 T HN 0.110 nan 8.240 nan 0.000 0.443 6 I N 3.516 124.138 120.570 0.086 0.000 2.498 6 I HA 0.502 4.673 4.170 0.001 0.000 0.290 6 I C -0.603 175.593 176.117 0.131 0.000 1.032 6 I CA -0.907 60.424 61.300 0.051 0.000 1.073 6 I CB 2.016 39.906 38.000 -0.183 0.000 1.251 6 I HN 0.319 nan 8.210 nan 0.000 0.426 7 V N 4.856 124.834 119.914 0.107 0.000 2.588 7 V HA 0.889 5.010 4.120 0.001 0.000 0.304 7 V C -0.078 176.100 176.094 0.140 0.000 1.042 7 V CA -0.369 62.011 62.300 0.133 0.000 0.877 7 V CB 1.924 33.811 31.823 0.107 0.000 0.996 7 V HN 0.940 nan 8.190 nan 0.000 0.425 8 A N 4.076 127.004 122.820 0.180 0.000 2.587 8 A HA 0.897 5.218 4.320 0.001 0.000 0.293 8 A C -1.551 176.167 177.584 0.224 0.000 1.087 8 A CA -0.561 51.591 52.037 0.192 0.000 0.692 8 A CB 2.181 21.257 19.000 0.127 0.000 1.291 8 A HN 0.608 nan 8.150 nan 0.000 0.407 9 V N 2.142 122.217 119.914 0.269 0.000 2.357 9 V HA 0.418 4.539 4.120 0.001 0.000 0.284 9 V C -0.202 175.983 176.094 0.152 0.000 1.018 9 V CA -0.336 62.100 62.300 0.227 0.000 0.841 9 V CB 1.182 33.182 31.823 0.295 0.000 0.991 9 V HN 0.971 nan 8.190 nan 0.000 0.437 10 E N 5.328 125.573 120.200 0.075 0.000 2.191 10 E HA 0.642 4.993 4.350 0.001 0.000 0.278 10 E C -1.402 175.120 176.600 -0.129 0.000 0.972 10 E CA -0.957 55.441 56.400 -0.003 0.000 0.804 10 E CB 1.877 31.589 29.700 0.021 0.000 1.110 10 E HN 0.346 nan 8.360 nan 0.000 0.394 11 L N 3.295 124.378 121.223 -0.234 0.000 2.287 11 L HA 0.239 4.580 4.340 0.001 0.000 0.280 11 L C -0.663 176.086 176.870 -0.203 0.000 1.055 11 L CA -0.218 54.308 54.840 -0.524 0.000 0.863 11 L CB 0.786 42.312 42.059 -0.888 0.000 1.245 11 L HN 0.617 nan 8.230 nan 0.000 0.432 12 D N 0.573 120.892 120.400 -0.136 0.000 2.412 12 D HA 0.162 4.803 4.640 0.001 0.000 0.224 12 D C 1.042 177.430 176.300 0.147 0.000 1.093 12 D CA -0.024 53.922 54.000 -0.091 0.000 0.850 12 D CB 1.317 41.842 40.800 -0.457 0.000 1.046 12 D HN 0.485 nan 8.370 nan 0.000 0.507 13 S N 3.078 118.959 115.700 0.301 0.000 2.496 13 S HA -0.040 4.430 4.470 0.001 0.000 0.224 13 S C 0.604 175.300 174.600 0.161 0.000 0.996 13 S CA 0.092 58.428 58.200 0.227 0.000 0.927 13 S CB -0.070 63.242 63.200 0.187 0.000 0.774 13 S HN 0.510 nan 8.310 nan 0.000 0.524 14 Y N 2.938 123.274 120.300 0.061 0.000 2.326 14 Y HA 0.519 5.070 4.550 0.002 0.000 0.331 14 Y C -3.183 172.772 175.900 0.092 0.000 0.962 14 Y CA -2.796 55.331 58.100 0.046 0.000 1.167 14 Y CB 1.667 40.155 38.460 0.046 0.000 1.148 14 Y HN -0.018 nan 8.280 nan 0.000 0.463 15 P HA 0.167 nan 4.420 nan 0.000 0.273 15 P C -1.323 175.827 177.300 -0.249 0.000 1.319 15 P CA 0.089 63.050 63.100 -0.231 0.000 0.885 15 P CB 0.116 31.654 31.700 -0.269 0.000 1.015 16 N N 1.272 119.975 118.700 0.005 0.000 3.083 16 N HA 0.050 4.791 4.740 0.001 0.000 0.260 16 N C 1.268 176.771 175.510 -0.013 0.000 1.163 16 N CA -0.184 52.904 53.050 0.063 0.000 1.060 16 N CB 0.013 38.592 38.487 0.153 0.000 1.345 16 N HN 0.337 nan 8.380 nan 0.000 0.515 17 T N -2.547 111.969 114.554 -0.063 0.000 2.962 17 T HA -0.197 4.153 4.350 0.001 0.000 0.270 17 T C 1.354 176.023 174.700 -0.050 0.000 1.088 17 T CA 0.940 62.989 62.100 -0.084 0.000 1.127 17 T CB -0.110 68.699 68.868 -0.098 0.000 0.883 17 T HN 0.390 nan 8.240 nan 0.000 0.493 18 D N 2.744 123.133 120.400 -0.018 0.000 2.310 18 D HA -0.098 4.543 4.640 0.001 0.000 0.212 18 D C 1.562 177.852 176.300 -0.016 0.000 0.965 18 D CA 0.708 54.702 54.000 -0.010 0.000 0.879 18 D CB -0.548 40.258 40.800 0.010 0.000 0.921 18 D HN 0.788 nan 8.370 nan 0.000 0.510 19 I N -5.347 115.213 120.570 -0.018 0.000 3.707 19 I HA 0.630 4.801 4.170 0.001 0.000 0.330 19 I C 1.029 177.116 176.117 -0.050 0.000 1.572 19 I CA -0.259 61.024 61.300 -0.028 0.000 1.104 19 I CB 0.786 38.777 38.000 -0.014 0.000 1.240 19 I HN 0.009 nan 8.210 nan 0.000 0.475 20 G N 0.418 109.178 108.800 -0.067 0.000 2.176 20 G HA2 -0.230 3.731 3.960 0.001 0.000 0.232 20 G HA3 -0.230 3.731 3.960 0.001 0.000 0.232 20 G C -0.230 174.583 174.900 -0.145 0.000 0.986 20 G CA -0.003 45.040 45.100 -0.096 0.000 0.643 20 G HN 0.477 nan 8.290 nan 0.000 0.522 21 D N 2.034 122.346 120.400 -0.147 0.000 2.399 21 D HA 0.410 5.050 4.640 0.001 0.000 0.241 21 D C -1.317 174.751 176.300 -0.386 0.000 1.133 21 D CA -0.667 53.167 54.000 -0.277 0.000 0.890 21 D CB 1.084 41.808 40.800 -0.126 0.000 1.201 21 D HN 0.242 nan 8.370 nan 0.000 0.432 22 P HA 0.030 nan 4.420 nan 0.000 0.274 22 P C -0.070 176.805 177.300 -0.708 0.000 1.246 22 P CA -0.356 62.313 63.100 -0.719 0.000 0.795 22 P CB 0.594 31.657 31.700 -1.062 0.000 1.006 23 N N 0.901 119.241 118.700 -0.600 0.000 2.878 23 N HA 0.035 4.776 4.740 0.001 0.000 0.282 23 N C -0.957 174.459 175.510 -0.157 0.000 1.284 23 N CA -0.290 52.581 53.050 -0.299 0.000 1.053 23 N CB -0.494 37.912 38.487 -0.136 0.000 1.382 23 N HN 0.337 nan 8.380 nan 0.000 0.529 24 Y N -3.266 117.033 120.300 -0.002 0.000 2.677 24 Y HA 0.530 5.081 4.550 0.000 0.000 0.334 24 Y C -3.134 172.875 175.900 0.182 0.000 1.196 24 Y CA -2.816 55.307 58.100 0.039 0.000 1.059 24 Y CB -0.084 38.399 38.460 0.038 0.000 1.315 24 Y HN -0.049 nan 8.280 nan 0.000 0.455 25 P HA 0.191 nan 4.420 nan 0.000 0.268 25 P C -0.897 176.767 177.300 0.605 0.000 1.205 25 P CA 0.727 64.020 63.100 0.323 0.000 0.771 25 P CB 0.251 31.945 31.700 -0.011 0.000 0.858 26 H N 1.248 120.637 119.070 0.532 0.000 3.037 26 H HA 0.522 5.079 4.556 0.002 0.000 0.355 26 H C -1.372 174.141 175.328 0.308 0.000 1.263 26 H CA -1.101 55.219 56.048 0.453 0.000 1.129 26 H CB 0.986 30.929 29.762 0.303 0.000 1.861 26 H HN 0.307 nan 8.280 nan 0.000 0.546 27 I N 1.081 121.786 120.570 0.225 0.000 2.437 27 I HA 0.630 4.800 4.170 0.001 0.000 0.298 27 I C -0.247 175.956 176.117 0.142 0.000 0.984 27 I CA -0.264 61.044 61.300 0.014 0.000 1.214 27 I CB 1.268 39.206 38.000 -0.104 0.000 1.365 27 I HN 0.839 nan 8.210 nan 0.000 0.469 28 G N 7.001 115.864 108.800 0.105 0.000 2.619 28 G HA2 0.632 4.592 3.960 0.001 0.000 0.296 28 G HA3 0.632 4.592 3.960 0.001 0.000 0.296 28 G C -1.507 173.452 174.900 0.098 0.000 1.334 28 G CA -0.622 44.559 45.100 0.135 0.000 0.934 28 G HN 0.549 nan 8.290 nan 0.000 0.476 29 I N 1.319 121.933 120.570 0.073 0.000 2.339 29 I HA 0.279 4.450 4.170 0.001 0.000 0.290 29 I C -1.089 175.032 176.117 0.008 0.000 0.994 29 I CA -0.679 60.666 61.300 0.074 0.000 1.191 29 I CB 1.926 39.990 38.000 0.106 0.000 1.343 29 I HN 0.188 nan 8.210 nan 0.000 0.458 30 D N 7.826 128.270 120.400 0.074 0.000 2.381 30 D HA 0.417 5.057 4.640 0.001 0.000 0.235 30 D C -0.418 175.948 176.300 0.110 0.000 1.068 30 D CA -0.161 53.884 54.000 0.074 0.000 0.832 30 D CB 2.128 43.044 40.800 0.194 0.000 1.101 30 D HN 0.160 nan 8.370 nan 0.000 0.515 31 I N 2.743 123.336 120.570 0.039 0.000 2.371 31 I HA 0.145 4.316 4.170 0.001 0.000 0.282 31 I C 0.822 176.981 176.117 0.070 0.000 1.031 31 I CA -0.426 60.925 61.300 0.086 0.000 1.180 31 I CB 0.643 38.698 38.000 0.092 0.000 1.336 31 I HN 0.413 nan 8.210 nan 0.000 0.467 32 K N 1.728 122.226 120.400 0.163 0.000 3.274 32 K HA -0.192 4.129 4.320 0.001 0.000 0.300 32 K C 0.223 176.784 176.600 -0.065 0.000 1.230 32 K CA 0.830 57.218 56.287 0.168 0.000 0.884 32 K CB -0.968 31.589 32.500 0.094 0.000 1.242 32 K HN 0.638 nan 8.250 nan 0.000 0.467 33 S N -0.652 114.823 115.700 -0.376 0.000 2.543 33 S HA 0.416 4.887 4.470 0.001 0.000 0.274 33 S C 0.110 174.126 174.600 -0.974 0.000 1.149 33 S CA -0.751 56.951 58.200 -0.831 0.000 0.866 33 S CB 1.621 64.597 63.200 -0.374 0.000 1.111 33 S HN 0.159 nan 8.310 nan 0.000 0.457 34 I N 3.053 122.955 120.570 -1.113 0.000 2.756 34 I HA 0.174 4.345 4.170 0.001 0.000 0.262 34 I C 0.968 176.971 176.117 -0.191 0.000 1.225 34 I CA 1.043 62.086 61.300 -0.428 0.000 1.472 34 I CB -0.173 37.708 38.000 -0.198 0.000 1.094 34 I HN 0.543 nan 8.210 nan 0.000 0.454 35 R N 1.047 121.408 120.500 -0.231 0.000 2.308 35 R HA 0.253 4.594 4.340 0.001 0.000 0.325 35 R C 0.308 176.530 176.300 -0.130 0.000 1.161 35 R CA -0.184 55.831 56.100 -0.142 0.000 1.022 35 R CB 0.024 30.241 30.300 -0.139 0.000 1.091 35 R HN 0.162 nan 8.270 nan 0.000 0.497 36 S N 2.756 118.406 115.700 -0.083 0.000 2.558 36 S HA -0.020 4.451 4.470 0.001 0.000 0.293 36 S C 1.220 175.725 174.600 -0.158 0.000 1.292 36 S CA -0.148 58.002 58.200 -0.084 0.000 1.063 36 S CB 0.682 63.879 63.200 -0.004 0.000 0.831 36 S HN 0.450 nan 8.310 nan 0.000 0.499 37 K N 1.047 121.277 120.400 -0.283 0.000 2.296 37 K HA 0.116 4.436 4.320 0.001 0.000 0.200 37 K C 0.656 177.039 176.600 -0.360 0.000 1.048 37 K CA 0.413 56.413 56.287 -0.478 0.000 0.966 37 K CB 0.064 31.876 32.500 -1.146 0.000 0.754 37 K HN 0.444 nan 8.250 nan 0.000 0.466 38 S N 0.353 115.928 115.700 -0.208 0.000 2.543 38 S HA 0.362 4.833 4.470 0.001 0.000 0.271 38 S C -1.084 173.535 174.600 0.032 0.000 1.148 38 S CA -0.655 57.526 58.200 -0.030 0.000 0.914 38 S CB 1.545 64.789 63.200 0.073 0.000 1.096 38 S HN 0.281 nan 8.310 nan 0.000 0.471 39 T N 0.832 115.427 114.554 0.068 0.000 2.896 39 T HA 0.936 5.287 4.350 0.001 0.000 0.297 39 T C -0.634 174.165 174.700 0.165 0.000 1.108 39 T CA -0.684 61.494 62.100 0.130 0.000 1.004 39 T CB 1.590 70.513 68.868 0.091 0.000 1.159 39 T HN 1.174 nan 8.240 nan 0.000 0.499 40 A N 1.241 124.197 122.820 0.226 0.000 2.515 40 A HA 0.799 5.120 4.320 0.001 0.000 0.298 40 A C -0.316 177.465 177.584 0.329 0.000 1.059 40 A CA -1.085 51.087 52.037 0.225 0.000 0.698 40 A CB 1.552 20.645 19.000 0.154 0.000 1.289 40 A HN 1.041 nan 8.150 nan 0.000 0.404 41 R N 0.935 121.576 120.500 0.235 0.000 2.449 41 R HA 0.141 4.482 4.340 0.001 0.000 0.296 41 R C -1.060 175.408 176.300 0.280 0.000 1.047 41 R CA 0.045 56.239 56.100 0.157 0.000 1.018 41 R CB 0.309 30.397 30.300 -0.354 0.000 0.962 41 R HN 0.687 nan 8.270 nan 0.000 0.428 42 W N 6.746 128.142 121.300 0.161 0.000 2.291 42 W HA 0.261 4.921 4.660 0.001 0.000 0.312 42 W C -1.047 175.551 176.519 0.132 0.000 1.061 42 W CA -1.474 55.959 57.345 0.147 0.000 1.296 42 W CB 0.644 30.194 29.460 0.149 0.000 1.223 42 W HN 0.509 nan 8.180 nan 0.000 0.421 43 N N 7.620 126.466 118.700 0.242 0.000 2.739 43 N HA 0.063 4.804 4.740 0.001 0.000 0.266 43 N C 0.323 175.763 175.510 -0.116 0.000 1.168 43 N CA 0.184 53.247 53.050 0.022 0.000 1.055 43 N CB 0.090 38.622 38.487 0.075 0.000 1.393 43 N HN 0.373 nan 8.380 nan 0.000 0.514 44 M N 0.897 120.171 119.600 -0.544 0.000 2.252 44 M HA -0.047 4.434 4.480 0.001 0.000 0.329 44 M C 0.620 176.708 176.300 -0.354 0.000 1.101 44 M CA 0.969 55.890 55.300 -0.633 0.000 1.117 44 M CB 0.404 32.514 32.600 -0.817 0.000 1.563 44 M HN 0.183 nan 8.290 nan 0.000 0.445 45 Q N 1.952 121.522 119.800 -0.383 0.000 3.075 45 Q HA 0.209 4.550 4.340 0.001 0.000 0.318 45 Q C -0.863 174.999 176.000 -0.230 0.000 0.907 45 Q CA -0.274 55.246 55.803 -0.472 0.000 0.882 45 Q CB 0.784 28.933 28.738 -0.981 0.000 1.386 45 Q HN 0.671 nan 8.270 nan 0.000 0.408 46 T N 0.265 114.754 114.554 -0.108 0.000 2.903 46 T HA 0.052 4.402 4.350 0.001 0.000 0.299 46 T C 1.359 176.055 174.700 -0.007 0.000 1.041 46 T CA 1.704 63.801 62.100 -0.005 0.000 1.138 46 T CB 0.439 69.296 68.868 -0.019 0.000 1.040 46 T HN 0.898 nan 8.240 nan 0.000 0.524 47 G N 2.642 111.470 108.800 0.047 0.000 2.225 47 G HA2 -0.227 3.734 3.960 0.001 0.000 0.254 47 G HA3 -0.227 3.734 3.960 0.001 0.000 0.254 47 G C 0.100 175.019 174.900 0.031 0.000 0.988 47 G CA 0.051 45.172 45.100 0.035 0.000 0.625 47 G HN 0.676 nan 8.290 nan 0.000 0.527 48 K N 0.538 120.951 120.400 0.021 0.000 2.123 48 K HA 0.619 4.940 4.320 0.001 0.000 0.259 48 K C 0.140 176.816 176.600 0.126 0.000 0.960 48 K CA -0.844 55.471 56.287 0.047 0.000 0.872 48 K CB 2.771 35.254 32.500 -0.027 0.000 1.079 48 K HN 0.039 nan 8.250 nan 0.000 0.440 49 V N 2.063 122.019 119.914 0.071 0.000 2.479 49 V HA 0.139 4.259 4.120 0.001 0.000 0.281 49 V C 0.823 176.804 176.094 -0.189 0.000 1.031 49 V CA 0.064 62.328 62.300 -0.060 0.000 1.038 49 V CB 0.634 32.440 31.823 -0.027 0.000 0.981 49 V HN 0.918 nan 8.190 nan 0.000 0.478 50 G N 3.543 111.851 108.800 -0.821 0.000 2.489 50 G HA2 0.693 4.654 3.960 0.001 0.000 0.327 50 G HA3 0.693 4.654 3.960 0.001 0.000 0.327 50 G C -0.662 173.679 174.900 -0.931 0.000 1.189 50 G CA -0.472 43.868 45.100 -1.267 0.000 0.962 50 G HN 0.597 nan 8.290 nan 0.000 0.486 51 T N -0.163 114.069 114.554 -0.537 0.000 2.881 51 T HA 0.529 4.879 4.350 0.001 0.000 0.290 51 T C -0.690 173.772 174.700 -0.397 0.000 1.000 51 T CA -0.335 61.539 62.100 -0.376 0.000 0.978 51 T CB 1.851 70.543 68.868 -0.292 0.000 0.997 51 T HN 0.366 nan 8.240 nan 0.000 0.443 52 V N 4.300 123.838 119.914 -0.627 0.000 2.495 52 V HA 0.458 4.578 4.120 0.001 0.000 0.298 52 V C -0.633 175.066 176.094 -0.657 0.000 1.031 52 V CA -0.863 61.042 62.300 -0.657 0.000 0.871 52 V CB 1.434 32.650 31.823 -1.011 0.000 0.988 52 V HN 0.857 nan 8.190 nan 0.000 0.432 53 H N 5.095 124.056 119.070 -0.181 0.000 2.529 53 H HA 0.635 5.191 4.556 0.001 0.000 0.348 53 H C -0.905 174.384 175.328 -0.065 0.000 1.079 53 H CA -0.392 55.594 56.048 -0.102 0.000 1.198 53 H CB 2.403 32.122 29.762 -0.072 0.000 1.521 53 H HN 0.467 nan 8.280 nan 0.000 0.514 54 I N 2.176 122.787 120.570 0.069 0.000 2.545 54 I HA 0.278 4.448 4.170 0.001 0.000 0.292 54 I C -0.200 175.966 176.117 0.082 0.000 1.040 54 I CA -0.503 60.848 61.300 0.085 0.000 1.068 54 I CB 2.034 40.083 38.000 0.082 0.000 1.251 54 I HN 0.552 nan 8.210 nan 0.000 0.424 55 S N 4.644 120.370 115.700 0.043 0.000 2.579 55 S HA 0.741 5.212 4.470 0.001 0.000 0.272 55 S C -1.378 173.119 174.600 -0.171 0.000 1.141 55 S CA -0.825 57.321 58.200 -0.090 0.000 0.843 55 S CB 2.197 65.344 63.200 -0.089 0.000 1.122 55 S HN 0.638 nan 8.310 nan 0.000 0.468 56 Y N 1.325 121.264 120.300 -0.603 0.000 2.552 56 Y HA 0.646 5.196 4.550 0.001 0.000 0.337 56 Y C -1.748 173.898 175.900 -0.424 0.000 1.094 56 Y CA -0.531 57.227 58.100 -0.570 0.000 1.028 56 Y CB 1.780 39.692 38.460 -0.913 0.000 1.321 56 Y HN 0.983 nan 8.280 nan 0.000 0.456 57 N N 2.111 120.190 118.700 -1.036 0.000 2.397 57 N HA 0.116 4.857 4.740 0.001 0.000 0.291 57 N C -0.211 174.689 175.510 -1.017 0.000 1.065 57 N CA 0.251 52.849 53.050 -0.753 0.000 0.884 57 N CB 2.224 40.474 38.487 -0.395 0.000 1.551 57 N HN 0.769 nan 8.380 nan 0.000 0.487 58 S N 1.608 116.963 115.700 -0.574 0.000 2.507 58 S HA -0.049 4.421 4.470 0.001 0.000 0.235 58 S C 1.525 175.994 174.600 -0.218 0.000 0.988 58 S CA 0.731 58.732 58.200 -0.331 0.000 0.944 58 S CB -0.083 63.088 63.200 -0.050 0.000 0.762 58 S HN 0.314 nan 8.310 nan 0.000 0.526 59 V N 1.543 121.343 119.914 -0.190 0.000 2.426 59 V HA 0.149 4.269 4.120 0.001 0.000 0.242 59 V C 3.015 179.017 176.094 -0.153 0.000 1.036 59 V CA 1.290 63.517 62.300 -0.122 0.000 1.044 59 V CB -1.139 30.636 31.823 -0.080 0.000 0.688 59 V HN 0.609 nan 8.190 nan 0.000 0.462 60 A N -0.958 121.735 122.820 -0.211 0.000 1.968 60 A HA -0.111 4.209 4.320 0.001 0.000 0.217 60 A C 1.344 178.811 177.584 -0.194 0.000 1.169 60 A CA 1.059 52.983 52.037 -0.188 0.000 0.638 60 A CB -0.345 18.537 19.000 -0.197 0.000 0.812 60 A HN 0.552 nan 8.150 nan 0.000 0.446 61 K N -1.536 118.686 120.400 -0.296 0.000 3.148 61 K HA -0.184 4.137 4.320 0.001 0.000 0.267 61 K C -0.042 176.539 176.600 -0.032 0.000 0.996 61 K CA 1.066 57.257 56.287 -0.160 0.000 0.737 61 K CB -1.294 31.162 32.500 -0.074 0.000 1.308 61 K HN 0.652 nan 8.250 nan 0.000 0.470 62 R N 1.392 121.852 120.500 -0.068 0.000 2.500 62 R HA 0.303 4.644 4.340 0.001 0.000 0.299 62 R C -1.388 175.003 176.300 0.151 0.000 1.038 62 R CA -0.893 55.224 56.100 0.028 0.000 0.903 62 R CB 0.841 31.119 30.300 -0.037 0.000 1.177 62 R HN 0.119 nan 8.270 nan 0.000 0.455 63 L N 3.987 125.371 121.223 0.268 0.000 2.290 63 L HA 0.534 4.875 4.340 0.001 0.000 0.284 63 L C -0.862 176.121 176.870 0.187 0.000 1.078 63 L CA 0.462 55.471 54.840 0.281 0.000 0.815 63 L CB 1.481 43.710 42.059 0.283 0.000 1.162 63 L HN 0.754 nan 8.230 nan 0.000 0.435 64 S N 3.990 119.773 115.700 0.138 0.000 2.564 64 S HA 1.002 5.473 4.470 0.001 0.000 0.274 64 S C -0.964 173.696 174.600 0.100 0.000 1.124 64 S CA -0.176 58.088 58.200 0.106 0.000 0.869 64 S CB 1.778 65.014 63.200 0.059 0.000 1.105 64 S HN 1.248 nan 8.310 nan 0.000 0.472 65 A N 0.992 123.862 122.820 0.084 0.000 2.549 65 A HA 0.854 5.175 4.320 0.001 0.000 0.297 65 A C -1.279 176.326 177.584 0.034 0.000 1.061 65 A CA -0.740 51.334 52.037 0.063 0.000 0.690 65 A CB 1.718 20.760 19.000 0.070 0.000 1.287 65 A HN 1.748 nan 8.150 nan 0.000 0.402 66 V N 2.507 122.433 119.914 0.019 0.000 2.709 66 V HA 0.780 4.901 4.120 0.001 0.000 0.308 66 V C -0.902 175.164 176.094 -0.047 0.000 1.062 66 V CA -0.317 61.991 62.300 0.013 0.000 0.901 66 V CB 1.980 33.833 31.823 0.050 0.000 1.003 66 V HN 1.665 nan 8.190 nan 0.000 0.425 67 V N 3.923 123.796 119.914 -0.068 0.000 2.495 67 V HA 1.037 5.158 4.120 0.001 0.000 0.298 67 V C -0.364 175.690 176.094 -0.067 0.000 1.031 67 V CA 0.031 62.252 62.300 -0.132 0.000 0.871 67 V CB 1.334 32.995 31.823 -0.270 0.000 0.988 67 V HN 1.231 nan 8.190 nan 0.000 0.432 68 S N 3.236 118.836 115.700 -0.168 0.000 2.607 68 S HA 0.877 5.348 4.470 0.001 0.000 0.273 68 S C -1.512 172.880 174.600 -0.346 0.000 1.148 68 S CA -0.802 57.330 58.200 -0.113 0.000 0.833 68 S CB 1.722 64.923 63.200 0.001 0.000 1.130 68 S HN 0.825 nan 8.310 nan 0.000 0.470 69 Y N -0.236 120.098 120.300 0.057 0.000 2.545 69 Y HA 0.653 5.203 4.550 0.001 0.000 0.348 69 Y C 0.692 176.603 175.900 0.019 0.000 1.002 69 Y CA -0.980 57.131 58.100 0.017 0.000 1.039 69 Y CB 1.984 40.463 38.460 0.033 0.000 1.271 69 Y HN 0.769 nan 8.280 nan 0.000 0.467 70 S N 1.217 117.020 115.700 0.170 0.000 2.626 70 S HA 0.280 4.750 4.470 0.001 0.000 0.303 70 S C 1.069 175.727 174.600 0.097 0.000 1.256 70 S CA 1.325 59.587 58.200 0.103 0.000 1.069 70 S CB -0.572 62.673 63.200 0.076 0.000 0.807 70 S HN 1.303 nan 8.310 nan 0.000 0.500 71 G N 3.218 112.062 108.800 0.074 0.000 2.179 71 G HA2 -0.222 3.739 3.960 0.001 0.000 0.257 71 G HA3 -0.222 3.739 3.960 0.001 0.000 0.257 71 G C 0.129 175.068 174.900 0.066 0.000 1.010 71 G CA 0.451 45.585 45.100 0.057 0.000 0.736 71 G HN 0.864 nan 8.290 nan 0.000 0.513 72 S N -1.506 114.253 115.700 0.099 0.000 2.671 72 S HA 0.793 5.264 4.470 0.001 0.000 0.299 72 S C 0.336 175.005 174.600 0.114 0.000 1.116 72 S CA 0.144 58.413 58.200 0.114 0.000 0.912 72 S CB 1.726 65.038 63.200 0.187 0.000 1.130 72 S HN 0.488 nan 8.310 nan 0.000 0.501 73 S N 1.683 117.449 115.700 0.111 0.000 2.562 73 S HA 0.469 4.940 4.470 0.001 0.000 0.275 73 S C -0.008 174.676 174.600 0.139 0.000 1.281 73 S CA -0.621 57.640 58.200 0.101 0.000 1.045 73 S CB 0.861 64.107 63.200 0.076 0.000 0.962 73 S HN 0.743 nan 8.310 nan 0.000 0.503 74 S N 2.257 118.022 115.700 0.108 0.000 2.646 74 S HA 0.616 5.087 4.470 0.001 0.000 0.276 74 S C -0.306 174.359 174.600 0.109 0.000 1.222 74 S CA -0.648 57.617 58.200 0.108 0.000 1.014 74 S CB 1.090 64.332 63.200 0.071 0.000 0.991 74 S HN 0.524 nan 8.310 nan 0.000 0.533 75 T N 2.143 116.765 114.554 0.113 0.000 2.807 75 T HA 0.662 5.012 4.350 0.001 0.000 0.279 75 T C -0.113 174.627 174.700 0.067 0.000 0.993 75 T CA -0.615 61.550 62.100 0.108 0.000 0.970 75 T CB 1.427 70.395 68.868 0.168 0.000 0.950 75 T HN 0.929 nan 8.240 nan 0.000 0.441 76 T N -0.355 114.238 114.554 0.066 0.000 2.912 76 T HA 0.831 5.182 4.350 0.001 0.000 0.288 76 T C -0.698 174.044 174.700 0.070 0.000 1.030 76 T CA -0.856 61.278 62.100 0.056 0.000 1.020 76 T CB 1.768 70.664 68.868 0.047 0.000 1.056 76 T HN 0.467 nan 8.240 nan 0.000 0.480 77 V N 1.025 120.982 119.914 0.073 0.000 2.888 77 V HA 0.781 4.901 4.120 0.001 0.000 0.309 77 V C -1.181 174.976 176.094 0.105 0.000 1.114 77 V CA -0.327 62.029 62.300 0.094 0.000 0.940 77 V CB 2.468 34.352 31.823 0.101 0.000 1.021 77 V HN 1.238 nan 8.190 nan 0.000 0.426 78 S N 4.182 119.958 115.700 0.126 0.000 2.564 78 S HA 0.790 5.261 4.470 0.001 0.000 0.274 78 S C -2.037 172.704 174.600 0.235 0.000 1.124 78 S CA -0.442 57.847 58.200 0.148 0.000 0.869 78 S CB 1.918 65.177 63.200 0.097 0.000 1.105 78 S HN 0.843 nan 8.310 nan 0.000 0.472 79 Y N 1.293 121.638 120.300 0.075 0.000 2.441 79 Y HA 0.360 4.911 4.550 0.001 0.000 0.334 79 Y C -1.634 174.312 175.900 0.077 0.000 1.061 79 Y CA -1.102 57.040 58.100 0.071 0.000 1.032 79 Y CB 1.141 39.646 38.460 0.076 0.000 1.266 79 Y HN 0.539 nan 8.280 nan 0.000 0.441 80 D N 4.938 125.060 120.400 -0.463 0.000 2.338 80 D HA 0.370 5.011 4.640 0.001 0.000 0.255 80 D C -0.872 175.096 176.300 -0.554 0.000 1.237 80 D CA 0.710 54.476 54.000 -0.391 0.000 0.883 80 D CB 1.358 41.995 40.800 -0.272 0.000 1.087 80 D HN 0.358 nan 8.370 nan 0.000 0.485 81 V N 2.323 122.117 119.914 -0.199 0.000 3.048 81 V HA 0.247 4.368 4.120 0.001 0.000 0.303 81 V C -1.730 174.407 176.094 0.072 0.000 1.214 81 V CA -0.889 61.362 62.300 -0.081 0.000 0.984 81 V CB 2.739 34.599 31.823 0.062 0.000 1.054 81 V HN 0.306 nan 8.190 nan 0.000 0.430 82 D N 4.844 125.264 120.400 0.032 0.000 2.412 82 D HA 0.336 4.977 4.640 0.001 0.000 0.224 82 D C 1.008 177.309 176.300 0.001 0.000 1.093 82 D CA -0.158 53.866 54.000 0.041 0.000 0.850 82 D CB 1.351 42.127 40.800 -0.041 0.000 1.046 82 D HN 0.564 nan 8.370 nan 0.000 0.507 83 L N 3.317 124.533 121.223 -0.012 0.000 2.275 83 L HA -0.092 4.248 4.340 0.001 0.000 0.215 83 L C 1.831 178.650 176.870 -0.084 0.000 1.119 83 L CA 0.447 55.220 54.840 -0.112 0.000 0.790 83 L CB -0.258 41.603 42.059 -0.329 0.000 0.919 83 L HN 0.349 nan 8.230 nan 0.000 0.443 84 N N 0.374 118.974 118.700 -0.166 0.000 2.459 84 N HA -0.142 4.599 4.740 0.001 0.000 0.181 84 N C 1.393 176.831 175.510 -0.120 0.000 1.046 84 N CA 0.689 53.603 53.050 -0.225 0.000 0.904 84 N CB 0.028 38.128 38.487 -0.646 0.000 0.964 84 N HN 0.153 nan 8.380 nan 0.000 0.444 85 N N -0.810 117.835 118.700 -0.092 0.000 2.521 85 N HA 0.016 4.757 4.740 0.001 0.000 0.188 85 N C 0.732 176.243 175.510 0.002 0.000 1.146 85 N CA 0.309 53.339 53.050 -0.034 0.000 0.893 85 N CB 0.517 38.986 38.487 -0.029 0.000 0.975 85 N HN 0.148 nan 8.380 nan 0.000 0.451 86 V N -0.678 119.240 119.914 0.006 0.000 3.058 86 V HA 0.246 4.367 4.120 0.001 0.000 0.233 86 V C 0.759 176.879 176.094 0.043 0.000 1.255 86 V CA 0.205 62.525 62.300 0.032 0.000 1.267 86 V CB 0.527 32.373 31.823 0.040 0.000 1.049 86 V HN -0.020 nan 8.190 nan 0.000 0.486 87 L N 2.430 123.677 121.223 0.039 0.000 2.360 87 L HA 0.448 4.789 4.340 0.001 0.000 0.271 87 L C -2.206 174.713 176.870 0.082 0.000 1.057 87 L CA -1.713 53.163 54.840 0.059 0.000 0.803 87 L CB 1.208 43.300 42.059 0.054 0.000 1.207 87 L HN 0.141 nan 8.230 nan 0.000 0.445 88 P HA 0.082 nan 4.420 nan 0.000 0.274 88 P C -0.143 177.262 177.300 0.175 0.000 1.246 88 P CA -0.314 62.871 63.100 0.141 0.000 0.795 88 P CB 0.737 32.526 31.700 0.148 0.000 1.006 89 E N -0.312 120.019 120.200 0.217 0.000 2.204 89 E HA -0.130 4.221 4.350 0.001 0.000 0.195 89 E C -0.164 176.509 176.600 0.121 0.000 0.990 89 E CA 1.259 57.787 56.400 0.214 0.000 0.821 89 E CB -0.023 29.834 29.700 0.262 0.000 0.750 89 E HN 0.481 nan 8.360 nan 0.000 0.477 90 W N 0.755 122.163 121.300 0.181 0.000 2.529 90 W HA 0.345 5.006 4.660 0.002 0.000 0.321 90 W C -0.305 176.267 176.519 0.088 0.000 1.047 90 W CA -0.742 56.681 57.345 0.131 0.000 1.216 90 W CB 1.370 30.854 29.460 0.039 0.000 1.357 90 W HN -0.276 nan 8.180 nan 0.000 0.489 91 V N 0.488 120.588 119.914 0.310 0.000 3.160 91 V HA 0.694 4.815 4.120 0.001 0.000 0.310 91 V C -0.561 175.605 176.094 0.120 0.000 1.181 91 V CA -1.821 60.575 62.300 0.161 0.000 1.047 91 V CB 2.068 33.932 31.823 0.070 0.000 1.068 91 V HN 0.575 nan 8.190 nan 0.000 0.441 92 R N 0.383 120.892 120.500 0.015 0.000 2.787 92 R HA 0.867 5.208 4.340 0.001 0.000 0.271 92 R C -0.955 175.212 176.300 -0.223 0.000 0.993 92 R CA -0.611 55.458 56.100 -0.052 0.000 0.993 92 R CB 2.207 32.469 30.300 -0.063 0.000 1.155 92 R HN 0.975 nan 8.270 nan 0.000 0.486 93 V N -1.482 118.271 119.914 -0.268 0.000 2.715 93 V HA 1.002 5.123 4.120 0.001 0.000 0.310 93 V C -0.067 175.790 176.094 -0.395 0.000 1.054 93 V CA -0.487 61.512 62.300 -0.503 0.000 0.928 93 V CB 1.695 33.185 31.823 -0.555 0.000 1.007 93 V HN 0.913 nan 8.190 nan 0.000 0.437 94 G N 2.196 110.462 108.800 -0.890 0.000 2.608 94 G HA2 0.633 4.594 3.960 0.001 0.000 0.291 94 G HA3 0.633 4.594 3.960 0.001 0.000 0.291 94 G C -1.917 172.463 174.900 -0.867 0.000 1.425 94 G CA -1.028 43.609 45.100 -0.770 0.000 0.787 94 G HN 0.886 nan 8.290 nan 0.000 0.484 95 L N 1.123 121.960 121.223 -0.642 0.000 2.346 95 L HA 0.741 5.082 4.340 0.001 0.000 0.276 95 L C 0.394 177.183 176.870 -0.135 0.000 1.006 95 L CA -0.857 53.684 54.840 -0.497 0.000 0.817 95 L CB 2.142 43.673 42.059 -0.880 0.000 1.272 95 L HN 0.754 nan 8.230 nan 0.000 0.421 96 S N 1.773 117.416 115.700 -0.094 0.000 2.634 96 S HA 0.989 5.460 4.470 0.001 0.000 0.296 96 S C -0.828 173.659 174.600 -0.188 0.000 1.104 96 S CA -0.523 57.587 58.200 -0.150 0.000 0.920 96 S CB 2.647 65.672 63.200 -0.292 0.000 1.111 96 S HN 0.879 nan 8.310 nan 0.000 0.493 97 A N 0.862 123.585 122.820 -0.161 0.000 2.605 97 A HA 0.876 5.196 4.320 0.001 0.000 0.294 97 A C -0.416 177.114 177.584 -0.091 0.000 1.062 97 A CA -0.440 51.524 52.037 -0.121 0.000 0.682 97 A CB 1.122 20.052 19.000 -0.115 0.000 1.278 97 A HN 1.772 nan 8.150 nan 0.000 0.410 98 T N -1.280 113.239 114.554 -0.058 0.000 2.864 98 T HA 0.899 5.250 4.350 0.001 0.000 0.299 98 T C -0.214 174.476 174.700 -0.017 0.000 1.166 98 T CA -0.058 62.017 62.100 -0.041 0.000 1.007 98 T CB 1.560 70.403 68.868 -0.041 0.000 1.219 98 T HN 1.809 nan 8.240 nan 0.000 0.506 99 T N -1.995 112.548 114.554 -0.019 0.000 2.901 99 T HA 0.890 5.240 4.350 0.001 0.000 0.293 99 T C 0.371 175.047 174.700 -0.040 0.000 1.084 99 T CA -0.250 61.841 62.100 -0.016 0.000 1.008 99 T CB 1.713 70.578 68.868 -0.004 0.000 1.170 99 T HN 1.142 nan 8.240 nan 0.000 0.509 100 G N -0.163 108.600 108.800 -0.063 0.000 3.382 100 G HA2 0.452 4.413 3.960 0.001 0.000 0.183 100 G HA3 0.452 4.413 3.960 0.001 0.000 0.183 100 G C 0.388 175.212 174.900 -0.126 0.000 1.246 100 G CA -0.118 44.927 45.100 -0.092 0.000 0.828 100 G HN 0.742 nan 8.290 nan 0.000 0.728 101 L N -0.399 120.708 121.223 -0.192 0.000 2.093 101 L HA 0.344 4.684 4.340 0.001 0.000 0.208 101 L C 0.628 177.258 176.870 -0.400 0.000 1.085 101 L CA 0.927 55.581 54.840 -0.309 0.000 0.755 101 L CB -0.658 41.162 42.059 -0.399 0.000 0.904 101 L HN 0.356 nan 8.230 nan 0.000 0.435 102 Y N 0.205 120.397 120.300 -0.180 0.000 2.458 102 Y HA 0.501 5.052 4.550 0.002 0.000 0.322 102 Y C 0.370 176.213 175.900 -0.095 0.000 1.259 102 Y CA -0.721 57.302 58.100 -0.128 0.000 1.302 102 Y CB 0.692 39.061 38.460 -0.151 0.000 1.314 102 Y HN -0.011 nan 8.280 nan 0.000 0.509 103 K N 0.031 120.512 120.400 0.135 0.000 2.555 103 K HA 0.685 5.005 4.320 0.001 0.000 0.279 103 K C -1.849 174.800 176.600 0.083 0.000 0.986 103 K CA -0.965 55.366 56.287 0.072 0.000 0.880 103 K CB 3.173 35.699 32.500 0.042 0.000 1.474 103 K HN 0.791 nan 8.250 nan 0.000 0.433 104 E N -0.065 120.177 120.200 0.070 0.000 2.416 104 E HA 0.197 4.548 4.350 0.001 0.000 0.280 104 E C -1.366 175.278 176.600 0.074 0.000 1.055 104 E CA -0.979 55.469 56.400 0.081 0.000 0.825 104 E CB 1.544 31.303 29.700 0.100 0.000 1.312 104 E HN 0.702 nan 8.360 nan 0.000 0.452 105 T N -0.363 114.241 114.554 0.084 0.000 2.869 105 T HA 0.369 4.720 4.350 0.001 0.000 0.295 105 T C -0.256 174.496 174.700 0.086 0.000 0.987 105 T CA -0.658 61.486 62.100 0.074 0.000 1.109 105 T CB 0.069 68.983 68.868 0.076 0.000 0.932 105 T HN 0.485 nan 8.240 nan 0.000 0.518 106 N N 1.965 120.691 118.700 0.044 0.000 3.044 106 N HA 0.276 5.017 4.740 0.001 0.000 0.254 106 N C -0.942 174.567 175.510 -0.002 0.000 1.253 106 N CA -0.559 52.513 53.050 0.037 0.000 0.944 106 N CB 0.898 39.376 38.487 -0.014 0.000 1.217 106 N HN 0.587 nan 8.380 nan 0.000 0.498 107 T N 1.943 116.535 114.554 0.064 0.000 2.767 107 T HA 0.326 4.677 4.350 0.001 0.000 0.288 107 T C 0.201 174.964 174.700 0.104 0.000 0.963 107 T CA -0.337 61.783 62.100 0.032 0.000 1.019 107 T CB 0.915 69.820 68.868 0.062 0.000 0.923 107 T HN 0.154 nan 8.240 nan 0.000 0.468 108 I N 4.797 125.377 120.570 0.017 0.000 2.312 108 I HA 0.243 4.414 4.170 0.001 0.000 0.290 108 I C 0.937 177.197 176.117 0.240 0.000 1.008 108 I CA -0.380 60.987 61.300 0.111 0.000 1.226 108 I CB 1.234 39.173 38.000 -0.102 0.000 1.371 108 I HN 0.653 nan 8.210 nan 0.000 0.468 109 L N 4.258 125.679 121.223 0.329 0.000 2.416 109 L HA 0.106 4.447 4.340 0.001 0.000 0.216 109 L C 0.643 177.752 176.870 0.398 0.000 1.098 109 L CA 0.459 55.502 54.840 0.338 0.000 0.840 109 L CB -0.021 42.169 42.059 0.219 0.000 0.981 109 L HN 0.764 nan 8.230 nan 0.000 0.462 110 S N -2.294 113.662 115.700 0.428 0.000 2.547 110 S HA 0.510 4.980 4.470 0.001 0.000 0.270 110 S C -2.077 172.835 174.600 0.520 0.000 1.150 110 S CA -0.737 57.620 58.200 0.263 0.000 0.850 110 S CB 2.265 65.429 63.200 -0.060 0.000 1.118 110 S HN 0.153 nan 8.310 nan 0.000 0.461 111 W N 2.421 123.867 121.300 0.243 0.000 3.405 111 W HA 0.689 5.350 4.660 0.001 0.000 0.329 111 W C -1.221 175.444 176.519 0.243 0.000 1.142 111 W CA -0.196 57.391 57.345 0.404 0.000 1.235 111 W CB 1.554 31.425 29.460 0.685 0.000 1.341 111 W HN 1.327 nan 8.180 nan 0.000 0.481 112 S N 4.710 120.456 115.700 0.077 0.000 2.595 112 S HA 0.903 5.374 4.470 0.001 0.000 0.281 112 S C -1.715 172.601 174.600 -0.474 0.000 1.117 112 S CA -0.628 57.343 58.200 -0.383 0.000 0.873 112 S CB 2.745 65.819 63.200 -0.210 0.000 1.108 112 S HN 0.728 nan 8.310 nan 0.000 0.477 113 F N 0.423 119.702 119.950 -1.117 0.000 2.628 113 F HA 0.661 5.189 4.527 0.001 0.000 0.309 113 F C -1.456 173.956 175.800 -0.646 0.000 1.108 113 F CA 0.005 57.456 58.000 -0.915 0.000 0.971 113 F CB 2.039 40.227 39.000 -1.354 0.000 1.279 113 F HN 0.788 nan 8.300 nan 0.000 0.441 114 T N 3.292 117.207 114.554 -1.065 0.000 2.928 114 T HA 0.600 4.950 4.350 0.001 0.000 0.296 114 T C -1.192 172.954 174.700 -0.924 0.000 1.000 114 T CA -0.819 60.858 62.100 -0.705 0.000 0.989 114 T CB 1.470 70.161 68.868 -0.296 0.000 1.005 114 T HN 0.678 nan 8.240 nan 0.000 0.442 115 S N 2.767 118.133 115.700 -0.555 0.000 2.526 115 S HA 0.787 5.258 4.470 0.001 0.000 0.293 115 S C -1.145 173.426 174.600 -0.049 0.000 1.092 115 S CA -1.080 57.009 58.200 -0.186 0.000 0.980 115 S CB 1.844 65.097 63.200 0.087 0.000 1.048 115 S HN 0.579 nan 8.310 nan 0.000 0.483 116 K N 1.705 122.100 120.400 -0.007 0.000 2.378 116 K HA 0.545 4.866 4.320 0.001 0.000 0.252 116 K C -1.584 175.016 176.600 -0.000 0.000 0.931 116 K CA -0.630 55.649 56.287 -0.014 0.000 0.794 116 K CB 2.251 34.726 32.500 -0.042 0.000 1.181 116 K HN 0.583 nan 8.250 nan 0.000 0.425 117 L N 3.224 124.424 121.223 -0.039 0.000 2.343 117 L HA 0.425 4.765 4.340 0.001 0.000 0.278 117 L C -0.872 175.939 176.870 -0.097 0.000 0.996 117 L CA -0.560 54.226 54.840 -0.090 0.000 0.831 117 L CB 1.416 43.364 42.059 -0.185 0.000 1.232 117 L HN 0.482 nan 8.230 nan 0.000 0.413 118 K N 1.737 122.079 120.400 -0.096 0.000 2.281 118 K HA 0.738 5.058 4.320 0.001 0.000 0.242 118 K C -0.536 175.998 176.600 -0.110 0.000 0.971 118 K CA -0.621 55.616 56.287 -0.084 0.000 0.834 118 K CB 2.520 34.985 32.500 -0.058 0.000 1.181 118 K HN 0.464 nan 8.250 nan 0.000 0.435 119 T N -0.795 113.706 114.554 -0.088 0.000 1.910 119 T HA 0.134 4.484 4.350 0.001 0.000 0.167 119 T C 0.199 174.865 174.700 -0.055 0.000 0.725 119 T CA -0.607 61.443 62.100 -0.083 0.000 0.928 119 T CB -0.056 68.756 68.868 -0.094 0.000 3.095 119 T HN 0.422 nan 8.240 nan 0.000 0.393 120 N N 2.255 120.928 118.700 -0.046 0.000 2.376 120 N HA 0.297 5.037 4.740 0.001 0.000 0.249 120 N C -0.297 175.195 175.510 -0.030 0.000 1.140 120 N CA 0.029 53.058 53.050 -0.035 0.000 0.870 120 N CB 0.529 38.997 38.487 -0.031 0.000 1.124 120 N HN 0.537 nan 8.380 nan 0.000 0.505 121 S N -1.533 114.148 115.700 -0.031 0.000 2.671 121 S HA 0.455 4.926 4.470 0.001 0.000 0.277 121 S C 0.719 175.301 174.600 -0.030 0.000 1.165 121 S CA -0.717 57.467 58.200 -0.027 0.000 0.822 121 S CB 0.801 63.987 63.200 -0.024 0.000 1.150 121 S HN -0.058 nan 8.310 nan 0.000 0.479 122 I N 0.846 121.399 120.570 -0.028 0.000 2.617 122 I HA 0.128 4.299 4.170 0.001 0.000 0.256 122 I C 1.424 177.522 176.117 -0.032 0.000 1.167 122 I CA 0.798 62.080 61.300 -0.030 0.000 1.469 122 I CB -0.651 37.332 38.000 -0.029 0.000 1.098 122 I HN 0.765 nan 8.210 nan 0.000 0.436 123 A N 1.394 124.198 122.820 -0.028 0.000 2.331 123 A HA 0.204 4.525 4.320 0.001 0.000 0.283 123 A C -0.448 177.120 177.584 -0.028 0.000 1.142 123 A CA -0.512 51.509 52.037 -0.026 0.000 0.812 123 A CB 0.151 19.139 19.000 -0.019 0.000 1.074 123 A HN 0.128 nan 8.150 nan 0.000 0.497 124 D N 1.882 122.265 120.400 -0.029 0.000 2.350 124 D HA 0.132 4.773 4.640 0.001 0.000 0.249 124 D C 1.232 177.518 176.300 -0.024 0.000 1.119 124 D CA 0.144 54.124 54.000 -0.033 0.000 0.886 124 D CB 1.180 41.960 40.800 -0.034 0.000 1.195 124 D HN 0.795 nan 8.370 nan 0.000 0.437 125 E N 1.838 122.018 120.200 -0.035 0.000 2.209 125 E HA -0.260 4.091 4.350 0.001 0.000 0.196 125 E C 0.145 176.743 176.600 -0.003 0.000 0.993 125 E CA 0.932 57.317 56.400 -0.025 0.000 0.819 125 E CB 0.104 29.775 29.700 -0.049 0.000 0.745 125 E HN 0.361 nan 8.360 nan 0.000 0.477 126 N N -0.480 118.213 118.700 -0.011 0.000 2.406 126 N HA 0.220 4.961 4.740 0.001 0.000 0.283 126 N C -1.954 173.565 175.510 0.015 0.000 1.074 126 N CA -0.149 52.914 53.050 0.022 0.000 0.916 126 N CB 2.116 40.622 38.487 0.032 0.000 1.639 126 N HN 0.178 nan 8.380 nan 0.000 0.485 127 S N 3.061 118.786 115.700 0.041 0.000 2.556 127 S HA 0.676 5.147 4.470 0.001 0.000 0.271 127 S C -1.738 172.908 174.600 0.078 0.000 1.135 127 S CA -0.885 57.336 58.200 0.035 0.000 0.858 127 S CB 1.400 64.601 63.200 0.000 0.000 1.114 127 S HN 0.577 nan 8.310 nan 0.000 0.468 128 L N 2.437 123.706 121.223 0.077 0.000 2.436 128 L HA 0.643 4.984 4.340 0.001 0.000 0.268 128 L C -1.953 174.949 176.870 0.052 0.000 0.974 128 L CA -0.337 54.576 54.840 0.122 0.000 0.826 128 L CB 2.071 44.267 42.059 0.228 0.000 1.291 128 L HN 1.193 nan 8.230 nan 0.000 0.406 129 H N 4.562 123.587 119.070 -0.076 0.000 2.759 129 H HA 0.622 5.178 4.556 0.001 0.000 0.354 129 H C -1.565 173.641 175.328 -0.203 0.000 1.074 129 H CA -0.453 55.464 56.048 -0.219 0.000 1.226 129 H CB 1.547 31.193 29.762 -0.193 0.000 1.648 129 H HN 0.419 nan 8.280 nan 0.000 0.529 130 F N 1.736 121.097 119.950 -0.982 0.000 2.603 130 F HA 0.789 5.317 4.527 0.002 0.000 0.317 130 F C -1.128 173.949 175.800 -1.204 0.000 1.066 130 F CA -1.101 56.237 58.000 -1.103 0.000 0.941 130 F CB 1.899 40.166 39.000 -1.221 0.000 1.291 130 F HN 0.493 nan 8.300 nan 0.000 0.472 131 S N 1.706 116.938 115.700 -0.780 0.000 2.603 131 S HA 0.726 5.196 4.470 0.001 0.000 0.274 131 S C -2.024 172.230 174.600 -0.576 0.000 1.168 131 S CA -0.451 57.413 58.200 -0.561 0.000 0.963 131 S CB 0.416 63.482 63.200 -0.224 0.000 1.078 131 S HN 0.524 nan 8.310 nan 0.000 0.477 132 F N 3.736 123.601 119.950 -0.140 0.000 2.460 132 F HA 0.486 5.013 4.527 0.001 0.000 0.341 132 F C 0.717 176.242 175.800 -0.459 0.000 1.130 132 F CA -0.619 57.194 58.000 -0.312 0.000 0.962 132 F CB 1.537 40.174 39.000 -0.605 0.000 1.171 132 F HN 0.681 nan 8.300 nan 0.000 0.436 133 H N -0.009 119.033 119.070 -0.047 0.000 2.681 133 H HA 0.273 4.829 4.556 0.001 0.000 0.268 133 H C 0.232 175.524 175.328 -0.062 0.000 0.967 133 H CA 0.395 56.427 56.048 -0.026 0.000 1.233 133 H CB 0.599 30.373 29.762 0.020 0.000 1.445 133 H HN 0.353 nan 8.280 nan 0.000 0.494 134 K N 0.365 120.761 120.400 -0.006 0.000 2.166 134 K HA 0.372 4.692 4.320 0.001 0.000 0.245 134 K C -1.258 175.197 176.600 -0.241 0.000 0.967 134 K CA -0.729 55.551 56.287 -0.013 0.000 0.863 134 K CB 1.446 33.982 32.500 0.061 0.000 1.107 134 K HN -0.092 nan 8.250 nan 0.000 0.436 135 F N 0.095 120.099 119.950 0.090 0.000 2.480 135 F HA 0.251 4.778 4.527 0.001 0.000 0.329 135 F C 0.803 176.615 175.800 0.021 0.000 1.091 135 F CA -0.621 57.388 58.000 0.014 0.000 0.972 135 F CB 1.937 40.906 39.000 -0.053 0.000 1.150 135 F HN 0.340 nan 8.300 nan 0.000 0.467 136 S N 1.234 117.036 115.700 0.170 0.000 2.601 136 S HA 0.093 4.564 4.470 0.001 0.000 0.271 136 S C 0.944 175.605 174.600 0.101 0.000 1.305 136 S CA -0.609 57.657 58.200 0.110 0.000 1.022 136 S CB 1.068 64.316 63.200 0.079 0.000 0.940 136 S HN 0.671 nan 8.310 nan 0.000 0.525 137 Q N 1.579 121.428 119.800 0.083 0.000 2.364 137 Q HA 0.010 4.351 4.340 0.001 0.000 0.209 137 Q C -0.001 176.032 176.000 0.056 0.000 0.977 137 Q CA 0.913 56.760 55.803 0.073 0.000 0.885 137 Q CB -0.388 28.388 28.738 0.064 0.000 0.941 137 Q HN 0.655 nan 8.270 nan 0.000 0.464 138 N N 0.265 118.992 118.700 0.044 0.000 2.727 138 N HA 0.179 4.920 4.740 0.001 0.000 0.252 138 N C -2.768 172.750 175.510 0.013 0.000 1.283 138 N CA -1.781 51.284 53.050 0.025 0.000 0.782 138 N CB 1.129 39.625 38.487 0.015 0.000 1.199 138 N HN -0.212 nan 8.380 nan 0.000 0.520 139 P HA 0.204 nan 4.420 nan 0.000 0.244 139 P C 0.370 177.646 177.300 -0.040 0.000 1.769 139 P CA -0.093 63.002 63.100 -0.008 0.000 1.102 139 P CB 0.168 31.859 31.700 -0.015 0.000 1.937 140 K N 1.128 121.490 120.400 -0.065 0.000 2.442 140 K HA -0.140 4.181 4.320 0.001 0.000 0.199 140 K C 0.745 177.175 176.600 -0.285 0.000 1.044 140 K CA 1.290 57.487 56.287 -0.149 0.000 0.941 140 K CB -0.067 32.343 32.500 -0.149 0.000 0.759 140 K HN 0.469 nan 8.250 nan 0.000 0.472 141 D N -0.199 120.091 120.400 -0.182 0.000 2.369 141 D HA 0.025 4.666 4.640 0.001 0.000 0.211 141 D C 0.259 176.464 176.300 -0.157 0.000 1.077 141 D CA 0.013 53.866 54.000 -0.244 0.000 0.842 141 D CB 0.014 40.771 40.800 -0.073 0.000 0.947 141 D HN 0.034 nan 8.370 nan 0.000 0.509 142 L N 0.446 121.645 121.223 -0.041 0.000 2.346 142 L HA 0.488 4.829 4.340 0.001 0.000 0.274 142 L C -0.196 176.720 176.870 0.076 0.000 1.007 142 L CA -1.159 53.692 54.840 0.019 0.000 0.818 142 L CB 2.501 44.556 42.059 -0.007 0.000 1.284 142 L HN -0.236 nan 8.230 nan 0.000 0.424 143 I N 3.875 124.476 120.570 0.052 0.000 2.297 143 I HA 0.269 4.439 4.170 0.001 0.000 0.291 143 I C -0.338 175.778 176.117 -0.003 0.000 1.033 143 I CA -0.191 61.120 61.300 0.020 0.000 1.253 143 I CB 0.794 38.759 38.000 -0.059 0.000 1.396 143 I HN 0.308 nan 8.210 nan 0.000 0.476 144 L N 7.289 128.509 121.223 -0.004 0.000 2.276 144 L HA 0.433 4.773 4.340 0.001 0.000 0.286 144 L C -0.165 176.695 176.870 -0.018 0.000 1.061 144 L CA -0.396 54.432 54.840 -0.020 0.000 0.807 144 L CB 0.866 42.917 42.059 -0.014 0.000 1.177 144 L HN 0.594 nan 8.230 nan 0.000 0.429 145 Q N 1.681 121.465 119.800 -0.027 0.000 2.365 145 Q HA 0.600 4.940 4.340 0.001 0.000 0.269 145 Q C 0.500 176.482 176.000 -0.030 0.000 1.061 145 Q CA -0.146 55.639 55.803 -0.029 0.000 0.816 145 Q CB 2.526 31.245 28.738 -0.032 0.000 1.325 145 Q HN 0.822 nan 8.270 nan 0.000 0.446 146 G N 2.328 111.112 108.800 -0.027 0.000 2.561 146 G HA2 -0.319 3.642 3.960 0.001 0.000 0.289 146 G HA3 -0.319 3.642 3.960 0.001 0.000 0.289 146 G C -0.043 174.857 174.900 -0.000 0.000 1.169 146 G CA 0.360 45.447 45.100 -0.023 0.000 0.980 146 G HN 0.738 nan 8.290 nan 0.000 0.550 147 D N 2.093 122.500 120.400 0.011 0.000 2.340 147 D HA 0.445 5.086 4.640 0.001 0.000 0.220 147 D C 1.375 177.765 176.300 0.150 0.000 1.039 147 D CA 0.879 54.917 54.000 0.065 0.000 0.866 147 D CB -0.175 40.661 40.800 0.059 0.000 0.913 147 D HN 0.862 nan 8.370 nan 0.000 0.523 148 A N 1.053 123.910 122.820 0.061 0.000 2.477 148 A HA 0.431 4.752 4.320 0.001 0.000 0.246 148 A C -0.131 177.521 177.584 0.113 0.000 1.078 148 A CA 0.005 52.045 52.037 0.005 0.000 0.770 148 A CB -0.404 18.545 19.000 -0.085 0.000 1.011 148 A HN 0.210 nan 8.150 nan 0.000 0.494 149 F N -0.318 119.573 119.950 -0.099 0.000 2.693 149 F HA 0.675 5.203 4.527 0.002 0.000 0.309 149 F C -0.191 175.555 175.800 -0.091 0.000 1.129 149 F CA -0.483 57.469 58.000 -0.079 0.000 0.948 149 F CB 0.919 39.889 39.000 -0.050 0.000 1.315 149 F HN 0.572 nan 8.300 nan 0.000 0.447 150 T N -0.149 114.409 114.554 0.007 0.000 2.875 150 T HA 0.570 4.921 4.350 0.001 0.000 0.284 150 T C -0.611 174.160 174.700 0.118 0.000 0.995 150 T CA -0.450 61.607 62.100 -0.072 0.000 1.060 150 T CB 1.444 70.324 68.868 0.020 0.000 0.967 150 T HN 0.827 nan 8.240 nan 0.000 0.476 151 D N 0.914 121.332 120.400 0.029 0.000 2.539 151 D HA 0.277 4.918 4.640 0.001 0.000 0.276 151 D C 1.436 177.821 176.300 0.141 0.000 1.206 151 D CA -0.488 53.621 54.000 0.182 0.000 1.081 151 D CB 0.312 41.203 40.800 0.151 0.000 1.142 151 D HN 0.482 nan 8.370 nan 0.000 0.595 152 S N -1.592 114.187 115.700 0.132 0.000 2.489 152 S HA -0.088 4.383 4.470 0.001 0.000 0.228 152 S C 0.854 175.507 174.600 0.089 0.000 0.995 152 S CA 0.385 58.645 58.200 0.100 0.000 0.934 152 S CB -0.251 62.999 63.200 0.084 0.000 0.771 152 S HN 0.415 nan 8.310 nan 0.000 0.522 153 D N 1.380 121.835 120.400 0.092 0.000 2.349 153 D HA 0.232 4.873 4.640 0.001 0.000 0.224 153 D C 1.475 177.839 176.300 0.106 0.000 1.029 153 D CA 0.845 54.899 54.000 0.089 0.000 0.879 153 D CB 0.069 40.919 40.800 0.084 0.000 0.906 153 D HN 0.603 nan 8.370 nan 0.000 0.528 154 G N 0.843 109.713 108.800 0.118 0.000 2.143 154 G HA2 -0.252 3.709 3.960 0.001 0.000 0.249 154 G HA3 -0.252 3.709 3.960 0.001 0.000 0.249 154 G C 0.273 175.311 174.900 0.231 0.000 0.981 154 G CA -0.286 44.910 45.100 0.160 0.000 0.665 154 G HN 0.212 nan 8.290 nan 0.000 0.528 155 N N -0.318 118.473 118.700 0.151 0.000 2.495 155 N HA 0.576 5.317 4.740 0.001 0.000 0.280 155 N C -0.236 175.225 175.510 -0.081 0.000 1.168 155 N CA -0.486 52.644 53.050 0.133 0.000 0.978 155 N CB 1.808 40.334 38.487 0.066 0.000 1.191 155 N HN 0.328 nan 8.380 nan 0.000 0.497 156 L N 1.607 122.653 121.223 -0.295 0.000 2.265 156 L HA 0.260 4.601 4.340 0.001 0.000 0.289 156 L C -0.645 175.937 176.870 -0.480 0.000 1.033 156 L CA -0.281 54.191 54.840 -0.613 0.000 0.814 156 L CB 0.664 41.971 42.059 -1.252 0.000 1.203 156 L HN 0.254 nan 8.230 nan 0.000 0.423 157 Q N 6.021 125.446 119.800 -0.625 0.000 2.368 157 Q HA 0.265 4.606 4.340 0.001 0.000 0.256 157 Q C 0.559 176.280 176.000 -0.465 0.000 0.980 157 Q CA -0.188 55.266 55.803 -0.582 0.000 0.887 157 Q CB 1.930 30.103 28.738 -0.942 0.000 1.221 157 Q HN 0.851 nan 8.270 nan 0.000 0.458 158 L N 0.946 122.000 121.223 -0.282 0.000 2.270 158 L HA -0.021 4.320 4.340 0.001 0.000 0.210 158 L C 1.037 177.844 176.870 -0.105 0.000 1.104 158 L CA 0.928 55.645 54.840 -0.205 0.000 0.804 158 L CB 0.141 42.077 42.059 -0.205 0.000 0.937 158 L HN 0.569 nan 8.230 nan 0.000 0.450 159 T N -4.521 109.994 114.554 -0.065 0.000 2.916 159 T HA 0.277 4.628 4.350 0.001 0.000 0.292 159 T C -0.248 174.510 174.700 0.097 0.000 1.064 159 T CA -0.852 61.255 62.100 0.011 0.000 1.011 159 T CB 1.814 70.681 68.868 -0.003 0.000 1.152 159 T HN -0.275 nan 8.240 nan 0.000 0.510 160 K N 0.791 121.265 120.400 0.122 0.000 2.511 160 K HA 0.448 4.769 4.320 0.001 0.000 0.280 160 K C -0.073 176.616 176.600 0.148 0.000 1.008 160 K CA -0.370 56.016 56.287 0.164 0.000 1.050 160 K CB -0.203 32.340 32.500 0.071 0.000 0.889 160 K HN 0.606 nan 8.250 nan 0.000 0.484 161 V N 1.060 121.101 119.914 0.211 0.000 2.971 161 V HA 0.480 4.600 4.120 0.001 0.000 0.309 161 V C 0.183 176.354 176.094 0.130 0.000 1.130 161 V CA -1.067 61.327 62.300 0.156 0.000 0.964 161 V CB 2.287 34.208 31.823 0.164 0.000 1.029 161 V HN 0.958 nan 8.190 nan 0.000 0.427 162 S N 1.453 117.201 115.700 0.078 0.000 2.645 162 S HA 0.272 4.743 4.470 0.001 0.000 0.266 162 S C 1.309 175.943 174.600 0.057 0.000 1.258 162 S CA 0.239 58.466 58.200 0.045 0.000 0.990 162 S CB 1.279 64.497 63.200 0.029 0.000 0.967 162 S HN 0.782 nan 8.310 nan 0.000 0.556 163 S N 1.232 116.951 115.700 0.032 0.000 2.399 163 S HA -0.174 4.297 4.470 0.001 0.000 0.235 163 S C 1.804 176.431 174.600 0.045 0.000 1.063 163 S CA 1.927 60.149 58.200 0.036 0.000 1.070 163 S CB -0.843 62.368 63.200 0.018 0.000 0.904 163 S HN 0.785 nan 8.310 nan 0.000 0.456 164 S N -0.775 114.949 115.700 0.040 0.000 2.593 164 S HA 0.362 4.833 4.470 0.001 0.000 0.217 164 S C 1.241 175.869 174.600 0.047 0.000 0.966 164 S CA 0.685 58.909 58.200 0.039 0.000 0.914 164 S CB -0.200 63.018 63.200 0.030 0.000 0.776 164 S HN 0.875 nan 8.310 nan 0.000 0.523 165 G N 1.625 110.460 108.800 0.059 0.000 2.131 165 G HA2 -0.148 3.812 3.960 0.001 0.000 0.223 165 G HA3 -0.148 3.812 3.960 0.001 0.000 0.223 165 G C -0.720 174.215 174.900 0.058 0.000 0.990 165 G CA -0.021 45.117 45.100 0.063 0.000 0.671 165 G HN 0.541 nan 8.290 nan 0.000 0.521 166 D N 1.937 122.369 120.400 0.053 0.000 2.317 166 D HA 0.403 5.044 4.640 0.001 0.000 0.234 166 D C -2.056 174.274 176.300 0.051 0.000 1.112 166 D CA -1.088 52.940 54.000 0.047 0.000 0.840 166 D CB 2.139 42.960 40.800 0.036 0.000 1.078 166 D HN 0.226 nan 8.370 nan 0.000 0.486 167 P HA 0.109 nan 4.420 nan 0.000 0.274 167 P C -0.608 176.716 177.300 0.039 0.000 1.246 167 P CA -0.350 62.782 63.100 0.053 0.000 0.795 167 P CB 1.360 33.093 31.700 0.055 0.000 1.006 168 Q N -0.457 119.364 119.800 0.034 0.000 2.387 168 Q HA 0.576 4.917 4.340 0.001 0.000 0.273 168 Q C 0.445 176.447 176.000 0.004 0.000 1.089 168 Q CA -0.951 54.861 55.803 0.016 0.000 0.824 168 Q CB 1.960 30.706 28.738 0.012 0.000 1.367 168 Q HN 0.522 nan 8.270 nan 0.000 0.443 169 G N 0.381 109.173 108.800 -0.014 0.000 2.634 169 G HA2 0.131 4.092 3.960 0.001 0.000 0.255 169 G HA3 0.131 4.092 3.960 0.001 0.000 0.255 169 G C -0.213 174.666 174.900 -0.035 0.000 1.205 169 G CA -0.445 44.635 45.100 -0.033 0.000 0.884 169 G HN 0.955 nan 8.290 nan 0.000 0.549 170 N N -1.576 117.096 118.700 -0.046 0.000 2.710 170 N HA -0.200 4.541 4.740 0.001 0.000 0.249 170 N C -0.007 175.484 175.510 -0.032 0.000 1.059 170 N CA 0.914 53.938 53.050 -0.044 0.000 0.720 170 N CB -0.654 37.803 38.487 -0.049 0.000 0.983 170 N HN 0.489 nan 8.380 nan 0.000 0.544 171 S N -0.468 115.217 115.700 -0.025 0.000 2.565 171 S HA 0.737 5.208 4.470 0.001 0.000 0.290 171 S C -0.514 174.068 174.600 -0.029 0.000 1.150 171 S CA -0.602 57.587 58.200 -0.018 0.000 1.058 171 S CB 1.704 64.903 63.200 -0.000 0.000 1.032 171 S HN 0.174 nan 8.310 nan 0.000 0.510 172 V N 3.219 123.112 119.914 -0.034 0.000 2.841 172 V HA 0.935 5.056 4.120 0.001 0.000 0.310 172 V C -0.130 175.933 176.094 -0.052 0.000 1.090 172 V CA 0.259 62.527 62.300 -0.053 0.000 0.930 172 V CB 1.636 33.420 31.823 -0.066 0.000 1.014 172 V HN 1.105 nan 8.190 nan 0.000 0.425 173 G N 5.708 114.464 108.800 -0.073 0.000 2.759 173 G HA2 0.733 4.694 3.960 0.001 0.000 0.297 173 G HA3 0.733 4.694 3.960 0.001 0.000 0.297 173 G C -1.718 173.120 174.900 -0.104 0.000 1.434 173 G CA -0.856 44.200 45.100 -0.073 0.000 0.980 173 G HN 0.769 nan 8.290 nan 0.000 0.531 174 R N -0.183 120.263 120.500 -0.089 0.000 2.740 174 R HA 0.806 5.147 4.340 0.001 0.000 0.273 174 R C -1.095 175.158 176.300 -0.078 0.000 0.998 174 R CA -1.036 55.021 56.100 -0.071 0.000 0.900 174 R CB 2.685 32.980 30.300 -0.008 0.000 1.223 174 R HN 0.832 nan 8.270 nan 0.000 0.466 175 A N 3.045 125.799 122.820 -0.110 0.000 2.353 175 A HA 0.586 4.907 4.320 0.001 0.000 0.299 175 A C -0.841 176.720 177.584 -0.039 0.000 1.089 175 A CA -0.719 51.260 52.037 -0.097 0.000 0.736 175 A CB 0.843 19.738 19.000 -0.174 0.000 1.195 175 A HN 0.541 nan 8.150 nan 0.000 0.447 176 L N 1.901 123.143 121.223 0.032 0.000 2.325 176 L HA 0.549 4.890 4.340 0.001 0.000 0.278 176 L C -0.233 176.740 176.870 0.173 0.000 1.023 176 L CA -0.737 54.141 54.840 0.063 0.000 0.811 176 L CB 1.433 43.470 42.059 -0.037 0.000 1.249 176 L HN 0.736 nan 8.230 nan 0.000 0.431 177 F N 0.963 120.963 119.950 0.084 0.000 2.484 177 F HA 0.031 4.559 4.527 0.001 0.000 0.360 177 F C 0.975 176.757 175.800 -0.029 0.000 1.101 177 F CA 0.043 57.973 58.000 -0.116 0.000 1.251 177 F CB 0.488 39.184 39.000 -0.506 0.000 1.132 177 F HN 0.351 nan 8.300 nan 0.000 0.570 178 Y N 4.272 123.984 120.300 -0.980 0.000 2.224 178 Y HA 0.064 4.615 4.550 0.001 0.000 0.289 178 Y C 1.086 176.753 175.900 -0.390 0.000 1.146 178 Y CA 1.235 58.978 58.100 -0.594 0.000 1.182 178 Y CB -0.309 37.798 38.460 -0.587 0.000 0.983 178 Y HN 0.560 nan 8.280 nan 0.000 0.524 179 A N 1.132 123.789 122.820 -0.272 0.000 2.301 179 A HA 0.418 4.739 4.320 0.001 0.000 0.298 179 A C -2.458 175.252 177.584 0.211 0.000 1.185 179 A CA -1.648 50.439 52.037 0.083 0.000 0.830 179 A CB -0.222 18.950 19.000 0.286 0.000 1.112 179 A HN 0.119 nan 8.150 nan 0.000 0.508 180 P HA 0.169 nan 4.420 nan 0.000 0.265 180 P C -0.664 176.944 177.300 0.513 0.000 1.187 180 P CA 0.169 63.455 63.100 0.309 0.000 0.766 180 P CB 0.504 32.347 31.700 0.238 0.000 0.820 181 V N 3.203 123.388 119.914 0.452 0.000 2.435 181 V HA 0.206 4.327 4.120 0.001 0.000 0.290 181 V C 0.187 176.383 176.094 0.171 0.000 1.030 181 V CA -0.488 62.025 62.300 0.355 0.000 0.881 181 V CB 1.090 33.088 31.823 0.293 0.000 0.983 181 V HN 0.571 nan 8.190 nan 0.000 0.445 182 H N 4.916 123.802 119.070 -0.306 0.000 2.705 182 H HA 0.383 4.940 4.556 0.001 0.000 0.291 182 H C 0.795 175.952 175.328 -0.284 0.000 1.085 182 H CA -0.551 54.996 56.048 -0.836 0.000 1.357 182 H CB 1.065 30.125 29.762 -1.170 0.000 1.419 182 H HN 0.786 nan 8.280 nan 0.000 0.462 183 I N 2.241 122.772 120.570 -0.065 0.000 4.018 183 I HA 0.308 4.479 4.170 0.001 0.000 0.337 183 I C -0.166 176.067 176.117 0.194 0.000 1.327 183 I CA -0.298 61.058 61.300 0.094 0.000 1.100 183 I CB 0.600 38.723 38.000 0.204 0.000 1.025 183 I HN 0.401 nan 8.210 nan 0.000 0.396 184 W N 2.506 123.660 121.300 -0.243 0.000 2.982 184 W HA 0.377 5.038 4.660 0.002 0.000 0.344 184 W C -2.001 174.353 176.519 -0.275 0.000 1.215 184 W CA -0.534 56.694 57.345 -0.195 0.000 1.182 184 W CB 1.602 31.042 29.460 -0.033 0.000 1.437 184 W HN 0.199 nan 8.180 nan 0.000 0.570 185 E N -0.194 119.544 120.200 -0.770 0.000 2.425 185 E HA 0.419 4.769 4.350 0.001 0.000 0.272 185 E C 0.305 176.602 176.600 -0.504 0.000 1.061 185 E CA 0.035 56.196 56.400 -0.399 0.000 0.877 185 E CB 1.144 30.697 29.700 -0.246 0.000 1.590 185 E HN 0.320 nan 8.360 nan 0.000 0.462 186 K N 0.592 120.898 120.400 -0.157 0.000 2.001 186 K HA -0.154 4.167 4.320 0.001 0.000 0.214 186 K C 2.030 178.524 176.600 -0.177 0.000 1.050 186 K CA 2.921 59.163 56.287 -0.076 0.000 0.934 186 K CB -1.684 30.816 32.500 0.000 0.000 0.718 186 K HN 0.587 nan 8.250 nan 0.000 0.443 187 S N 0.220 115.798 115.700 -0.205 0.000 2.555 187 S HA 0.409 4.880 4.470 0.001 0.000 0.230 187 S C 1.233 175.643 174.600 -0.316 0.000 0.978 187 S CA 0.185 58.268 58.200 -0.196 0.000 0.934 187 S CB -0.720 62.399 63.200 -0.135 0.000 0.766 187 S HN 0.860 nan 8.310 nan 0.000 0.533 188 A N 1.190 123.642 122.820 -0.613 0.000 2.520 188 A HA 0.462 4.783 4.320 0.001 0.000 0.245 188 A C 1.177 178.432 177.584 -0.548 0.000 1.072 188 A CA -0.378 51.159 52.037 -0.834 0.000 0.761 188 A CB 0.237 18.150 19.000 -1.811 0.000 1.004 188 A HN 0.222 nan 8.150 nan 0.000 0.499 189 V N 2.666 122.408 119.914 -0.287 0.000 2.492 189 V HA 0.108 4.229 4.120 0.001 0.000 0.241 189 V C 0.732 176.863 176.094 0.062 0.000 1.041 189 V CA 1.581 63.837 62.300 -0.072 0.000 1.057 189 V CB 0.203 31.993 31.823 -0.056 0.000 0.711 189 V HN 0.798 nan 8.190 nan 0.000 0.468 190 V N -0.627 119.306 119.914 0.031 0.000 2.891 190 V HA 0.853 4.973 4.120 0.001 0.000 0.304 190 V C -1.468 174.712 176.094 0.144 0.000 1.171 190 V CA -0.052 62.343 62.300 0.159 0.000 0.943 190 V CB 1.773 33.630 31.823 0.056 0.000 1.037 190 V HN 0.310 nan 8.190 nan 0.000 0.427 191 A N 4.496 127.496 122.820 0.300 0.000 2.365 191 A HA 1.030 5.351 4.320 0.001 0.000 0.318 191 A C -0.279 177.402 177.584 0.161 0.000 1.091 191 A CA 0.067 52.255 52.037 0.252 0.000 0.763 191 A CB 1.914 21.198 19.000 0.473 0.000 1.248 191 A HN 1.913 nan 8.150 nan 0.000 0.442 192 S N 0.304 116.077 115.700 0.122 0.000 2.579 192 S HA 0.907 5.378 4.470 0.001 0.000 0.272 192 S C -0.810 173.868 174.600 0.130 0.000 1.141 192 S CA -0.635 57.586 58.200 0.035 0.000 0.843 192 S CB 1.389 64.544 63.200 -0.075 0.000 1.122 192 S HN 1.823 nan 8.310 nan 0.000 0.468 193 F N -1.064 118.927 119.950 0.069 0.000 2.645 193 F HA 0.912 5.440 4.527 0.002 0.000 0.310 193 F C -1.889 173.858 175.800 -0.089 0.000 1.102 193 F CA -0.925 57.027 58.000 -0.081 0.000 0.952 193 F CB 1.054 40.098 39.000 0.073 0.000 1.326 193 F HN 0.559 nan 8.300 nan 0.000 0.456 194 D N 1.047 121.464 120.400 0.028 0.000 2.934 194 D HA 0.730 5.371 4.640 0.001 0.000 0.230 194 D C -1.389 174.908 176.300 -0.004 0.000 1.204 194 D CA -0.380 53.625 54.000 0.008 0.000 0.873 194 D CB 2.246 42.993 40.800 -0.088 0.000 1.645 194 D HN 0.974 nan 8.370 nan 0.000 0.502 195 A N 1.175 124.024 122.820 0.048 0.000 2.475 195 A HA 0.871 5.191 4.320 0.001 0.000 0.301 195 A C -0.928 176.679 177.584 0.038 0.000 1.059 195 A CA -0.585 51.454 52.037 0.004 0.000 0.710 195 A CB 1.810 20.627 19.000 -0.306 0.000 1.288 195 A HN 0.382 nan 8.150 nan 0.000 0.408 196 T N 1.597 116.232 114.554 0.136 0.000 2.916 196 T HA 0.701 5.051 4.350 0.001 0.000 0.298 196 T C -1.007 173.885 174.700 0.319 0.000 1.031 196 T CA -0.190 61.954 62.100 0.074 0.000 0.993 196 T CB 0.883 69.790 68.868 0.066 0.000 1.045 196 T HN 1.044 nan 8.240 nan 0.000 0.454 197 F N -0.426 119.584 119.950 0.099 0.000 2.613 197 F HA 0.839 5.367 4.527 0.001 0.000 0.310 197 F C -0.232 175.641 175.800 0.122 0.000 1.085 197 F CA -1.115 56.997 58.000 0.188 0.000 0.945 197 F CB 1.229 40.341 39.000 0.187 0.000 1.298 197 F HN 0.553 nan 8.300 nan 0.000 0.455 198 T N 0.599 115.350 114.554 0.329 0.000 2.888 198 T HA 0.812 5.163 4.350 0.001 0.000 0.284 198 T C -1.037 173.890 174.700 0.379 0.000 1.017 198 T CA -0.581 61.626 62.100 0.178 0.000 1.022 198 T CB 1.602 70.511 68.868 0.068 0.000 1.013 198 T HN 0.958 nan 8.240 nan 0.000 0.465 199 F N 1.173 121.233 119.950 0.184 0.000 2.588 199 F HA 0.826 5.353 4.527 0.001 0.000 0.310 199 F C -1.864 174.047 175.800 0.185 0.000 1.082 199 F CA -1.864 56.269 58.000 0.221 0.000 0.929 199 F CB 1.469 40.650 39.000 0.302 0.000 1.254 199 F HN 0.612 nan 8.300 nan 0.000 0.455 200 L N 4.340 125.737 121.223 0.291 0.000 2.343 200 L HA 0.648 4.989 4.340 0.001 0.000 0.278 200 L C -1.487 175.577 176.870 0.324 0.000 0.996 200 L CA -0.839 54.134 54.840 0.220 0.000 0.831 200 L CB 1.221 43.361 42.059 0.134 0.000 1.232 200 L HN 0.742 nan 8.230 nan 0.000 0.413 201 I N 5.346 126.150 120.570 0.391 0.000 2.355 201 I HA 0.387 4.558 4.170 0.001 0.000 0.288 201 I C -0.340 175.899 176.117 0.204 0.000 0.999 201 I CA -0.469 61.027 61.300 0.326 0.000 1.163 201 I CB 1.128 39.384 38.000 0.427 0.000 1.316 201 I HN 0.556 nan 8.210 nan 0.000 0.454 202 K N 3.857 124.342 120.400 0.143 0.000 2.259 202 K HA 0.690 5.011 4.320 0.001 0.000 0.249 202 K C -0.857 175.792 176.600 0.082 0.000 0.942 202 K CA -0.637 55.708 56.287 0.096 0.000 0.816 202 K CB 2.256 34.805 32.500 0.081 0.000 1.155 202 K HN 0.370 nan 8.250 nan 0.000 0.428 203 S N 1.613 117.350 115.700 0.063 0.000 2.614 203 S HA 0.309 4.780 4.470 0.001 0.000 0.275 203 S C -2.007 172.622 174.600 0.048 0.000 1.161 203 S CA -1.305 56.930 58.200 0.059 0.000 0.969 203 S CB 1.071 64.307 63.200 0.060 0.000 1.059 203 S HN 0.514 nan 8.310 nan 0.000 0.482 204 P HA 0.006 nan 4.420 nan 0.000 0.218 204 P C -0.164 177.167 177.300 0.052 0.000 1.149 204 P CA 0.803 63.931 63.100 0.046 0.000 0.817 204 P CB -0.194 31.533 31.700 0.045 0.000 0.785 205 D N -0.440 120.002 120.400 0.071 0.000 2.361 205 D HA 0.191 4.832 4.640 0.001 0.000 0.239 205 D C 1.714 178.043 176.300 0.049 0.000 1.200 205 D CA 0.289 54.344 54.000 0.091 0.000 0.915 205 D CB 0.374 41.266 40.800 0.152 0.000 1.170 205 D HN 0.005 nan 8.370 nan 0.000 0.444 206 R N -0.184 120.338 120.500 0.037 0.000 2.290 206 R HA 0.357 4.698 4.340 0.001 0.000 0.197 206 R C 0.993 177.269 176.300 -0.041 0.000 0.913 206 R CA 1.172 57.270 56.100 -0.002 0.000 1.040 206 R CB -0.966 29.335 30.300 0.001 0.000 0.992 206 R HN 0.619 nan 8.270 nan 0.000 0.500 207 E N 2.390 122.547 120.200 -0.071 0.000 2.437 207 E HA 0.476 4.827 4.350 0.001 0.000 0.238 207 E C -2.945 173.622 176.600 -0.055 0.000 0.969 207 E CA -2.276 54.045 56.400 -0.132 0.000 0.759 207 E CB 1.213 30.724 29.700 -0.314 0.000 1.283 207 E HN 0.385 nan 8.360 nan 0.000 0.416 208 P HA 0.619 nan 4.420 nan 0.000 0.272 208 P C -0.360 177.015 177.300 0.125 0.000 1.230 208 P CA 0.031 63.175 63.100 0.073 0.000 0.788 208 P CB 1.678 33.411 31.700 0.054 0.000 0.949 209 A N 1.031 123.922 122.820 0.118 0.000 2.609 209 A HA 0.465 4.786 4.320 0.001 0.000 0.291 209 A C -0.004 177.624 177.584 0.072 0.000 1.096 209 A CA -0.434 51.667 52.037 0.106 0.000 0.684 209 A CB 1.001 19.970 19.000 -0.053 0.000 1.282 209 A HN 0.475 nan 8.150 nan 0.000 0.412 210 D N -0.484 119.954 120.400 0.062 0.000 2.455 210 D HA 0.401 5.042 4.640 0.001 0.000 0.228 210 D C 0.727 177.094 176.300 0.111 0.000 1.070 210 D CA 1.536 55.590 54.000 0.090 0.000 0.881 210 D CB 1.419 42.245 40.800 0.043 0.000 1.087 210 D HN 1.191 nan 8.370 nan 0.000 0.498 211 G N 0.478 109.325 108.800 0.078 0.000 2.368 211 G HA2 0.240 4.201 3.960 0.001 0.000 0.302 211 G HA3 0.240 4.201 3.960 0.001 0.000 0.302 211 G C -1.854 173.035 174.900 -0.019 0.000 1.329 211 G CA -0.883 44.255 45.100 0.063 0.000 0.935 211 G HN 0.016 nan 8.290 nan 0.000 0.590 212 I N 0.743 121.265 120.570 -0.080 0.000 2.647 212 I HA 0.653 4.824 4.170 0.001 0.000 0.295 212 I C 0.338 176.376 176.117 -0.132 0.000 1.078 212 I CA -0.786 60.427 61.300 -0.145 0.000 1.048 212 I CB 2.712 40.594 38.000 -0.197 0.000 1.239 212 I HN 0.863 nan 8.210 nan 0.000 0.421 213 T N 1.874 116.345 114.554 -0.138 0.000 2.924 213 T HA 0.615 4.966 4.350 0.001 0.000 0.291 213 T C -0.938 173.735 174.700 -0.046 0.000 1.045 213 T CA -0.616 61.463 62.100 -0.035 0.000 1.015 213 T CB 1.973 70.833 68.868 -0.013 0.000 1.103 213 T HN 0.314 nan 8.240 nan 0.000 0.496 214 F N 3.955 123.902 119.950 -0.005 0.000 2.421 214 F HA 0.713 5.241 4.527 0.001 0.000 0.337 214 F C -1.184 174.710 175.800 0.156 0.000 1.105 214 F CA -1.597 56.406 58.000 0.005 0.000 1.049 214 F CB 0.838 39.954 39.000 0.192 0.000 1.139 214 F HN 0.741 nan 8.300 nan 0.000 0.479 215 F N 4.722 124.131 119.950 -0.902 0.000 2.643 215 F HA 0.833 5.361 4.527 0.001 0.000 0.314 215 F C -2.023 173.307 175.800 -0.784 0.000 1.096 215 F CA -1.883 55.722 58.000 -0.658 0.000 0.953 215 F CB 1.114 39.884 39.000 -0.384 0.000 1.345 215 F HN 0.279 nan 8.300 nan 0.000 0.468 216 I N 1.875 122.220 120.570 -0.375 0.000 2.533 216 I HA 0.813 4.984 4.170 0.001 0.000 0.290 216 I C -0.548 175.531 176.117 -0.062 0.000 1.056 216 I CA -0.869 60.227 61.300 -0.341 0.000 1.057 216 I CB 1.773 39.617 38.000 -0.260 0.000 1.240 216 I HN 1.052 nan 8.210 nan 0.000 0.423 217 A N 4.702 127.492 122.820 -0.050 0.000 2.593 217 A HA 0.593 4.914 4.320 0.001 0.000 0.290 217 A C -0.913 176.691 177.584 0.034 0.000 1.126 217 A CA -0.898 51.166 52.037 0.045 0.000 0.695 217 A CB 1.232 20.317 19.000 0.143 0.000 1.290 217 A HN 0.770 nan 8.150 nan 0.000 0.414 218 N N 0.406 119.135 118.700 0.049 0.000 2.292 218 N HA -0.082 4.659 4.740 0.001 0.000 0.242 218 N C 1.098 176.630 175.510 0.037 0.000 1.243 218 N CA 0.959 54.042 53.050 0.055 0.000 0.851 218 N CB 0.290 38.805 38.487 0.046 0.000 1.093 218 N HN 0.875 nan 8.380 nan 0.000 0.450 219 T N -2.228 112.352 114.554 0.044 0.000 2.803 219 T HA -0.230 4.121 4.350 0.001 0.000 0.269 219 T C 0.921 175.603 174.700 -0.030 0.000 1.052 219 T CA 1.503 63.609 62.100 0.010 0.000 1.136 219 T CB -0.357 68.514 68.868 0.006 0.000 0.864 219 T HN 0.747 nan 8.240 nan 0.000 0.467 220 D N 1.006 121.392 120.400 -0.024 0.000 2.319 220 D HA 0.032 4.673 4.640 0.001 0.000 0.230 220 D C 0.638 176.920 176.300 -0.029 0.000 1.094 220 D CA -0.117 53.860 54.000 -0.039 0.000 0.856 220 D CB -0.701 40.078 40.800 -0.036 0.000 0.915 220 D HN 0.334 nan 8.370 nan 0.000 0.517 221 T N 0.678 115.224 114.554 -0.013 0.000 2.923 221 T HA 0.161 4.512 4.350 0.001 0.000 0.304 221 T C 0.107 174.795 174.700 -0.019 0.000 1.044 221 T CA 0.252 62.350 62.100 -0.004 0.000 1.141 221 T CB 0.296 69.194 68.868 0.050 0.000 1.023 221 T HN 0.354 nan 8.240 nan 0.000 0.533 222 S N 3.935 119.610 115.700 -0.041 0.000 2.651 222 S HA 0.583 5.053 4.470 0.001 0.000 0.279 222 S C -0.387 174.160 174.600 -0.088 0.000 1.148 222 S CA -1.150 57.018 58.200 -0.053 0.000 0.837 222 S CB 0.845 64.016 63.200 -0.047 0.000 1.138 222 S HN 0.715 nan 8.310 nan 0.000 0.478 223 I N 2.581 123.097 120.570 -0.091 0.000 2.581 223 I HA 0.188 4.359 4.170 0.001 0.000 0.285 223 I C -2.184 173.876 176.117 -0.095 0.000 1.129 223 I CA -1.285 59.944 61.300 -0.117 0.000 1.397 223 I CB -0.087 37.854 38.000 -0.099 0.000 1.399 223 I HN 0.413 nan 8.210 nan 0.000 0.537 224 P HA 0.146 nan 4.420 nan 0.000 0.278 224 P C -0.690 176.578 177.300 -0.053 0.000 1.238 224 P CA -0.488 62.570 63.100 -0.071 0.000 0.794 224 P CB 0.596 32.255 31.700 -0.069 0.000 0.955 225 S N 1.434 117.111 115.700 -0.037 0.000 2.575 225 S HA 0.319 4.790 4.470 0.001 0.000 0.295 225 S C 1.482 176.069 174.600 -0.022 0.000 1.267 225 S CA 0.752 58.935 58.200 -0.029 0.000 1.074 225 S CB -0.658 62.529 63.200 -0.022 0.000 0.829 225 S HN 0.971 nan 8.310 nan 0.000 0.497 226 G N 2.084 110.870 108.800 -0.023 0.000 2.157 226 G HA2 -0.303 3.658 3.960 0.001 0.000 0.248 226 G HA3 -0.303 3.658 3.960 0.001 0.000 0.248 226 G C 0.579 175.472 174.900 -0.012 0.000 0.979 226 G CA 0.221 45.312 45.100 -0.015 0.000 0.650 226 G HN 1.224 nan 8.290 nan 0.000 0.529 227 S N -0.062 115.622 115.700 -0.027 0.000 2.614 227 S HA 0.570 5.041 4.470 0.001 0.000 0.230 227 S C 1.342 175.919 174.600 -0.039 0.000 0.952 227 S CA 0.724 58.905 58.200 -0.031 0.000 0.949 227 S CB 0.525 63.681 63.200 -0.073 0.000 0.786 227 S HN 1.517 nan 8.310 nan 0.000 0.478 228 G N 0.491 109.271 108.800 -0.033 0.000 2.684 228 G HA2 0.461 4.422 3.960 0.001 0.000 0.255 228 G HA3 0.461 4.422 3.960 0.001 0.000 0.255 228 G C 1.008 175.894 174.900 -0.023 0.000 1.219 228 G CA -0.125 44.954 45.100 -0.035 0.000 0.901 228 G HN 0.990 nan 8.290 nan 0.000 0.548 229 G N 1.047 109.830 108.800 -0.028 0.000 2.690 229 G HA2 -0.454 3.506 3.960 0.001 0.000 0.334 229 G HA3 -0.454 3.506 3.960 0.001 0.000 0.334 229 G C 1.669 176.575 174.900 0.010 0.000 1.250 229 G CA 1.972 47.059 45.100 -0.022 0.000 0.994 229 G HN 1.352 nan 8.290 nan 0.000 0.549 230 R N 0.994 121.515 120.500 0.035 0.000 2.249 230 R HA 0.131 4.472 4.340 0.001 0.000 0.230 230 R C 2.277 178.624 176.300 0.078 0.000 1.121 230 R CA 1.867 58.015 56.100 0.080 0.000 0.997 230 R CB -0.377 29.983 30.300 0.100 0.000 0.867 230 R HN 0.527 nan 8.270 nan 0.000 0.465 231 L N 0.833 122.092 121.223 0.059 0.000 2.607 231 L HA 0.216 4.557 4.340 0.001 0.000 0.228 231 L C 0.752 177.650 176.870 0.047 0.000 1.123 231 L CA -0.061 54.836 54.840 0.095 0.000 0.890 231 L CB -0.066 42.045 42.059 0.087 0.000 1.103 231 L HN 0.179 nan 8.230 nan 0.000 0.468 232 L N 0.397 121.615 121.223 -0.009 0.000 4.429 232 L HA -0.297 4.044 4.340 0.001 0.000 0.422 232 L C 1.107 177.872 176.870 -0.174 0.000 1.149 232 L CA 0.418 55.215 54.840 -0.071 0.000 0.972 232 L CB -2.242 39.786 42.059 -0.052 0.000 2.059 232 L HN 0.554 nan 8.230 nan 0.000 0.870 233 G N -1.033 107.664 108.800 -0.171 0.000 2.136 233 G HA2 -0.310 3.651 3.960 0.001 0.000 0.242 233 G HA3 -0.310 3.651 3.960 0.001 0.000 0.242 233 G C 0.552 175.217 174.900 -0.391 0.000 0.989 233 G CA 0.423 45.382 45.100 -0.236 0.000 0.682 233 G HN 0.396 nan 8.290 nan 0.000 0.522 234 L N -2.260 118.688 121.223 -0.459 0.000 2.547 234 L HA 0.489 4.830 4.340 0.001 0.000 0.218 234 L C 0.628 177.036 176.870 -0.771 0.000 1.048 234 L CA 0.287 54.639 54.840 -0.812 0.000 0.859 234 L CB 0.220 41.573 42.059 -1.176 0.000 1.128 234 L HN 0.125 nan 8.230 nan 0.000 0.483 235 F N -0.019 119.848 119.950 -0.138 0.000 2.546 235 F HA 0.405 4.933 4.527 0.002 0.000 0.320 235 F C -1.751 174.006 175.800 -0.072 0.000 1.076 235 F CA -2.081 55.864 58.000 -0.092 0.000 0.928 235 F CB 0.835 39.792 39.000 -0.072 0.000 1.189 235 F HN -0.285 nan 8.300 nan 0.000 0.465 236 P HA 0.070 nan 4.420 nan 0.000 0.240 236 P C -0.878 176.451 177.300 0.049 0.000 1.190 236 P CA 0.806 63.938 63.100 0.054 0.000 0.781 236 P CB 0.260 31.980 31.700 0.034 0.000 0.931 237 D N -2.137 118.303 120.400 0.066 0.000 2.768 237 D HA 0.444 5.084 4.640 0.001 0.000 0.327 237 D C -0.352 175.947 176.300 -0.002 0.000 1.302 237 D CA -0.938 53.076 54.000 0.025 0.000 0.897 237 D CB -0.064 40.739 40.800 0.005 0.000 1.420 237 D HN -0.199 nan 8.370 nan 0.000 0.494 238 A N -0.447 122.354 122.820 -0.031 0.000 2.460 238 A HA 0.253 4.574 4.320 0.001 0.000 0.258 238 A C 0.205 177.728 177.584 -0.103 0.000 1.300 238 A CA -0.444 51.552 52.037 -0.069 0.000 0.913 238 A CB -1.369 17.610 19.000 -0.036 0.000 1.031 238 A HN 0.467 nan 8.150 nan 0.000 0.512 239 N N 0.000 118.641 118.700 -0.099 0.000 1.763 239 N HA 0.000 4.741 4.740 0.001 0.000 0.220 239 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 239 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667