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 1mej_1_A DATA FIRST_RESID 0 DATA SEQUENCE RILVAVLISG TGSNLQALID STREPNSSAQ IDIVISNKAA VAGLDKAERA DATA SEQUENCE GIPTRVINHK LYKNRVEFDS AIDLVLEEFS IDIVCLAGFM RILSGPFVQK DATA SEQUENCE WNGKMLNIHP SLLPSFKGSN AHEQALETGV TVTGCTVHFV AEDVDAGQII DATA SEQUENCE LQEAVPVKRG DTVATLSERV KLAEHKIFPA ALQLVASGTV QLGENGKICW DATA SEQUENCE V 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.304 176.300 0.007 0.000 0.893 0 R CA 0.000 56.102 56.100 0.003 0.000 0.921 0 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 1 I N 2.997 123.571 120.570 0.006 0.000 2.529 1 I HA 0.194 4.364 4.170 -0.000 0.000 0.284 1 I C 0.457 176.582 176.117 0.014 0.000 1.082 1 I CA -0.059 61.249 61.300 0.013 0.000 1.406 1 I CB 0.271 38.278 38.000 0.011 0.000 1.405 1 I HN 0.381 nan 8.210 nan 0.000 0.548 2 L N 6.722 127.963 121.223 0.029 0.000 2.276 2 L HA 0.489 4.829 4.340 -0.000 0.000 0.286 2 L C -0.161 176.723 176.870 0.024 0.000 1.061 2 L CA -0.602 54.258 54.840 0.033 0.000 0.807 2 L CB 1.286 43.381 42.059 0.059 0.000 1.177 2 L HN 0.241 nan 8.230 nan 0.000 0.429 3 V N 2.089 121.998 119.914 -0.009 0.000 2.715 3 V HA 0.786 4.906 4.120 -0.000 0.000 0.310 3 V C 0.075 176.117 176.094 -0.087 0.000 1.054 3 V CA -0.599 61.672 62.300 -0.048 0.000 0.928 3 V CB 1.876 33.655 31.823 -0.074 0.000 1.007 3 V HN 0.877 nan 8.190 nan 0.000 0.437 4 A N 3.183 125.923 122.820 -0.133 0.000 2.365 4 A HA 0.892 5.212 4.320 -0.000 0.000 0.318 4 A C -1.101 176.362 177.584 -0.201 0.000 1.091 4 A CA -0.573 51.352 52.037 -0.186 0.000 0.763 4 A CB 1.800 20.660 19.000 -0.233 0.000 1.248 4 A HN 0.673 nan 8.150 nan 0.000 0.442 5 V N 3.321 123.118 119.914 -0.196 0.000 2.444 5 V HA 0.396 4.516 4.120 -0.000 0.000 0.294 5 V C -0.402 175.578 176.094 -0.191 0.000 1.022 5 V CA -0.323 61.869 62.300 -0.181 0.000 0.850 5 V CB 1.287 33.019 31.823 -0.151 0.000 0.992 5 V HN 0.757 nan 8.190 nan 0.000 0.426 6 L N 6.587 127.668 121.223 -0.238 0.000 2.309 6 L HA 0.727 5.067 4.340 -0.000 0.000 0.282 6 L C -0.202 176.625 176.870 -0.072 0.000 1.036 6 L CA -0.442 54.208 54.840 -0.317 0.000 0.806 6 L CB 1.439 42.992 42.059 -0.842 0.000 1.220 6 L HN 0.676 nan 8.230 nan 0.000 0.429 7 I N -1.253 119.379 120.570 0.103 0.000 3.264 7 I HA 0.598 4.768 4.170 -0.000 0.000 0.315 7 I C -0.116 176.184 176.117 0.305 0.000 1.154 7 I CA -0.597 60.833 61.300 0.216 0.000 0.962 7 I CB 2.448 40.510 38.000 0.103 0.000 1.265 7 I HN 0.423 nan 8.210 nan 0.000 0.463 8 S N 0.130 115.945 115.700 0.191 0.000 2.684 8 S HA 0.498 4.968 4.470 -0.000 0.000 0.268 8 S C 0.307 174.948 174.600 0.070 0.000 1.075 8 S CA 0.142 58.408 58.200 0.111 0.000 1.184 8 S CB 1.155 64.366 63.200 0.019 0.000 1.129 8 S HN 1.039 nan 8.310 nan 0.000 0.630 9 G N 1.653 110.496 108.800 0.072 0.000 3.310 9 G HA2 0.327 4.286 3.960 -0.000 0.000 0.174 9 G HA3 0.327 4.286 3.960 -0.000 0.000 0.174 9 G C 0.969 175.897 174.900 0.048 0.000 1.097 9 G CA 0.522 45.653 45.100 0.052 0.000 0.795 9 G HN 0.184 nan 8.290 nan 0.000 0.670 10 T N -2.123 112.458 114.554 0.045 0.000 2.821 10 T HA 0.281 4.631 4.350 -0.000 0.000 0.267 10 T C 1.843 176.566 174.700 0.039 0.000 1.046 10 T CA 1.615 63.739 62.100 0.039 0.000 1.139 10 T CB -0.456 68.436 68.868 0.039 0.000 0.871 10 T HN 2.343 nan 8.240 nan 0.000 0.454 11 G N 0.804 109.635 108.800 0.051 0.000 2.165 11 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.226 11 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.226 11 G C 0.893 175.817 174.900 0.039 0.000 1.035 11 G CA 0.813 45.939 45.100 0.043 0.000 0.744 11 G HN 1.001 nan 8.290 nan 0.000 0.501 12 S N -0.034 115.712 115.700 0.077 0.000 2.368 12 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 12 S C 1.941 176.570 174.600 0.050 0.000 1.030 12 S CA 1.388 59.646 58.200 0.097 0.000 0.999 12 S CB -0.217 63.117 63.200 0.224 0.000 0.844 12 S HN 0.479 nan 8.310 nan 0.000 0.459 13 N N 1.529 120.320 118.700 0.152 0.000 2.244 13 N HA 0.015 4.755 4.740 -0.000 0.000 0.183 13 N C 1.700 177.204 175.510 -0.010 0.000 1.016 13 N CA 1.027 54.173 53.050 0.159 0.000 0.866 13 N CB -0.522 38.170 38.487 0.342 0.000 0.980 13 N HN 0.351 nan 8.380 nan 0.000 0.430 14 L N 1.961 123.173 121.223 -0.019 0.000 2.012 14 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 14 L C 2.367 179.174 176.870 -0.106 0.000 1.073 14 L CA 1.832 56.628 54.840 -0.074 0.000 0.748 14 L CB -0.891 41.143 42.059 -0.043 0.000 0.891 14 L HN 0.020 nan 8.230 nan 0.000 0.431 15 Q N -0.236 119.501 119.800 -0.105 0.000 2.124 15 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 15 Q C 2.107 178.016 176.000 -0.153 0.000 0.977 15 Q CA 1.940 57.673 55.803 -0.117 0.000 0.850 15 Q CB -0.445 28.228 28.738 -0.108 0.000 0.901 15 Q HN 0.638 nan 8.270 nan 0.000 0.429 16 A N -0.328 122.359 122.820 -0.222 0.000 2.015 16 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 16 A C 1.970 179.469 177.584 -0.142 0.000 1.163 16 A CA 1.070 52.981 52.037 -0.210 0.000 0.646 16 A CB -0.488 18.339 19.000 -0.289 0.000 0.806 16 A HN 0.441 nan 8.150 nan 0.000 0.448 17 L N -0.766 120.356 121.223 -0.169 0.000 2.131 17 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 17 L C 2.367 179.154 176.870 -0.139 0.000 1.087 17 L CA 0.721 55.446 54.840 -0.193 0.000 0.767 17 L CB -0.407 41.475 42.059 -0.294 0.000 0.917 17 L HN 0.353 nan 8.230 nan 0.000 0.441 18 I N -0.068 120.431 120.570 -0.119 0.000 2.142 18 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 18 I C 2.164 178.238 176.117 -0.072 0.000 1.078 18 I CA 1.241 62.489 61.300 -0.088 0.000 1.343 18 I CB -0.434 37.520 38.000 -0.075 0.000 1.046 18 I HN 0.271 nan 8.210 nan 0.000 0.405 19 D N 0.856 121.213 120.400 -0.072 0.000 2.106 19 D HA -0.191 4.449 4.640 -0.000 0.000 0.191 19 D C 2.369 178.640 176.300 -0.047 0.000 0.997 19 D CA 2.108 56.076 54.000 -0.055 0.000 0.834 19 D CB -0.367 40.400 40.800 -0.055 0.000 0.956 19 D HN 0.387 nan 8.370 nan 0.000 0.448 20 S N 0.180 115.847 115.700 -0.055 0.000 2.383 20 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 20 S C 2.018 176.592 174.600 -0.043 0.000 1.026 20 S CA 1.868 60.042 58.200 -0.043 0.000 0.981 20 S CB -0.892 62.281 63.200 -0.045 0.000 0.818 20 S HN 0.356 nan 8.310 nan 0.000 0.472 21 T N -1.593 112.928 114.554 -0.056 0.000 3.118 21 T HA 0.244 4.594 4.350 -0.000 0.000 0.260 21 T C 1.545 176.224 174.700 -0.036 0.000 1.139 21 T CA 0.326 62.397 62.100 -0.049 0.000 1.085 21 T CB -0.242 68.589 68.868 -0.062 0.000 0.934 21 T HN 0.231 nan 8.240 nan 0.000 0.518 22 R N 0.929 121.409 120.500 -0.033 0.000 2.317 22 R HA 0.293 4.633 4.340 -0.000 0.000 0.208 22 R C 0.500 176.789 176.300 -0.018 0.000 0.914 22 R CA 0.011 56.096 56.100 -0.025 0.000 1.060 22 R CB -0.022 30.262 30.300 -0.026 0.000 1.015 22 R HN 0.453 nan 8.270 nan 0.000 0.498 23 E N 0.043 120.232 120.200 -0.018 0.000 2.374 23 E HA 0.064 4.414 4.350 -0.000 0.000 0.260 23 E C -1.635 174.960 176.600 -0.009 0.000 1.101 23 E CA -1.738 54.655 56.400 -0.012 0.000 0.907 23 E CB 0.470 30.164 29.700 -0.010 0.000 1.014 23 E HN -0.084 nan 8.360 nan 0.000 0.427 24 P HA -0.120 nan 4.420 nan 0.000 0.215 24 P C 0.234 177.532 177.300 -0.003 0.000 1.157 24 P CA 1.348 64.446 63.100 -0.003 0.000 0.874 24 P CB 0.256 31.955 31.700 -0.001 0.000 0.790 25 N N -1.596 117.103 118.700 -0.002 0.000 2.313 25 N HA 0.047 4.787 4.740 -0.000 0.000 0.207 25 N C 0.046 175.554 175.510 -0.003 0.000 1.141 25 N CA 0.065 53.114 53.050 -0.000 0.000 0.830 25 N CB -0.283 38.206 38.487 0.004 0.000 1.008 25 N HN -0.003 nan 8.380 nan 0.000 0.481 26 S N -0.448 115.247 115.700 -0.008 0.000 2.549 26 S HA 0.129 4.599 4.470 -0.000 0.000 0.283 26 S C 0.978 175.571 174.600 -0.012 0.000 1.320 26 S CA -0.320 57.872 58.200 -0.013 0.000 1.058 26 S CB 0.477 63.666 63.200 -0.019 0.000 0.882 26 S HN 0.219 nan 8.310 nan 0.000 0.498 27 S N 3.017 118.708 115.700 -0.014 0.000 2.577 27 S HA 0.496 4.966 4.470 -0.000 0.000 0.219 27 S C 0.228 174.820 174.600 -0.013 0.000 0.962 27 S CA 0.021 58.214 58.200 -0.011 0.000 0.921 27 S CB 0.141 63.335 63.200 -0.010 0.000 0.789 27 S HN 0.879 nan 8.310 nan 0.000 0.497 28 A N 1.708 124.516 122.820 -0.020 0.000 2.566 28 A HA 0.809 5.129 4.320 -0.000 0.000 0.292 28 A C -1.146 176.423 177.584 -0.026 0.000 1.112 28 A CA -0.884 51.140 52.037 -0.023 0.000 0.707 28 A CB 1.397 20.377 19.000 -0.035 0.000 1.302 28 A HN 0.280 nan 8.150 nan 0.000 0.409 29 Q N 0.495 120.281 119.800 -0.024 0.000 2.309 29 Q HA 0.679 5.019 4.340 -0.000 0.000 0.273 29 Q C -1.914 174.069 176.000 -0.029 0.000 1.040 29 Q CA -0.577 55.211 55.803 -0.024 0.000 0.834 29 Q CB 1.455 30.188 28.738 -0.009 0.000 1.345 29 Q HN 0.607 nan 8.270 nan 0.000 0.414 30 I N 3.378 123.924 120.570 -0.041 0.000 2.337 30 I HA 0.137 4.307 4.170 -0.000 0.000 0.291 30 I C -0.217 175.882 176.117 -0.031 0.000 1.046 30 I CA -0.306 60.962 61.300 -0.053 0.000 1.324 30 I CB 0.980 38.933 38.000 -0.078 0.000 1.409 30 I HN 0.746 nan 8.210 nan 0.000 0.494 31 D N 5.786 126.175 120.400 -0.020 0.000 2.392 31 D HA 0.353 4.993 4.640 -0.000 0.000 0.206 31 D C 0.088 176.363 176.300 -0.042 0.000 1.046 31 D CA 0.683 54.700 54.000 0.028 0.000 0.865 31 D CB 1.106 41.979 40.800 0.122 0.000 0.969 31 D HN 0.374 nan 8.370 nan 0.000 0.509 32 I N -0.052 120.424 120.570 -0.156 0.000 2.828 32 I HA 0.205 4.375 4.170 -0.000 0.000 0.295 32 I C -1.926 174.050 176.117 -0.235 0.000 1.459 32 I CA -0.719 60.407 61.300 -0.290 0.000 1.015 32 I CB 2.150 39.737 38.000 -0.689 0.000 1.345 32 I HN -0.452 nan 8.210 nan 0.000 0.449 33 V N 7.324 127.117 119.914 -0.201 0.000 2.487 33 V HA 0.552 4.672 4.120 -0.000 0.000 0.298 33 V C -0.367 175.643 176.094 -0.141 0.000 1.028 33 V CA -0.383 61.826 62.300 -0.152 0.000 0.860 33 V CB 1.789 33.554 31.823 -0.096 0.000 0.991 33 V HN 0.408 nan 8.190 nan 0.000 0.427 34 I N 3.411 123.898 120.570 -0.139 0.000 2.465 34 I HA 0.588 4.758 4.170 -0.000 0.000 0.291 34 I C -0.098 176.012 176.117 -0.012 0.000 1.014 34 I CA -0.239 61.004 61.300 -0.096 0.000 1.093 34 I CB 2.166 40.074 38.000 -0.153 0.000 1.267 34 I HN 0.612 nan 8.210 nan 0.000 0.431 35 S N 3.918 119.657 115.700 0.064 0.000 2.536 35 S HA 0.324 4.794 4.470 -0.000 0.000 0.298 35 S C 0.443 175.179 174.600 0.226 0.000 1.083 35 S CA -0.818 57.473 58.200 0.153 0.000 0.995 35 S CB 1.162 64.425 63.200 0.105 0.000 1.058 35 S HN 0.759 nan 8.310 nan 0.000 0.488 36 N N 2.969 121.857 118.700 0.312 0.000 2.336 36 N HA 0.121 4.861 4.740 -0.000 0.000 0.189 36 N C -0.536 175.111 175.510 0.228 0.000 1.113 36 N CA -0.094 53.160 53.050 0.339 0.000 0.858 36 N CB 0.101 38.800 38.487 0.355 0.000 0.970 36 N HN 0.441 nan 8.380 nan 0.000 0.471 37 K N 0.225 120.719 120.400 0.156 0.000 2.468 37 K HA 0.585 4.905 4.320 -0.000 0.000 0.252 37 K C -1.130 175.516 176.600 0.077 0.000 0.932 37 K CA -0.727 55.621 56.287 0.102 0.000 0.794 37 K CB 2.684 35.232 32.500 0.080 0.000 1.241 37 K HN 0.092 nan 8.250 nan 0.000 0.428 38 A N 1.246 124.099 122.820 0.055 0.000 2.286 38 A HA 0.649 4.969 4.320 -0.000 0.000 0.286 38 A C 0.645 178.249 177.584 0.032 0.000 1.097 38 A CA 0.516 52.578 52.037 0.043 0.000 0.821 38 A CB 0.354 19.374 19.000 0.033 0.000 1.076 38 A HN 1.145 nan 8.150 nan 0.000 0.490 39 A N -0.546 122.291 122.820 0.028 0.000 2.847 39 A HA -0.064 4.256 4.320 -0.000 0.000 0.263 39 A C 0.652 178.249 177.584 0.023 0.000 1.391 39 A CA 0.948 52.998 52.037 0.022 0.000 0.866 39 A CB -2.914 16.096 19.000 0.017 0.000 1.057 39 A HN 2.346 nan 8.150 nan 0.000 0.673 40 V N -3.687 116.244 119.914 0.029 0.000 2.785 40 V HA 0.784 4.904 4.120 -0.000 0.000 0.300 40 V C 1.656 177.765 176.094 0.024 0.000 1.062 40 V CA 0.156 62.473 62.300 0.029 0.000 1.029 40 V CB 0.889 32.735 31.823 0.038 0.000 1.024 40 V HN 1.663 nan 8.190 nan 0.000 0.477 41 A N 3.057 125.890 122.820 0.022 0.000 1.948 41 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 41 A C 2.178 179.771 177.584 0.016 0.000 1.177 41 A CA 2.274 54.322 52.037 0.018 0.000 0.636 41 A CB -1.427 17.584 19.000 0.018 0.000 0.815 41 A HN 1.538 nan 8.150 nan 0.000 0.449 42 G N -0.289 108.524 108.800 0.022 0.000 2.450 42 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 42 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 42 G C 1.506 176.411 174.900 0.008 0.000 1.130 42 G CA 1.077 46.187 45.100 0.017 0.000 0.760 42 G HN 0.477 nan 8.290 nan 0.000 0.557 43 L N 0.400 121.630 121.223 0.012 0.000 2.056 43 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 43 L C 2.521 179.393 176.870 0.002 0.000 1.078 43 L CA 1.148 55.992 54.840 0.007 0.000 0.749 43 L CB -0.356 41.712 42.059 0.014 0.000 0.901 43 L HN 0.108 nan 8.230 nan 0.000 0.433 44 D N 0.410 120.813 120.400 0.005 0.000 2.123 44 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 44 D C 2.134 178.432 176.300 -0.003 0.000 0.992 44 D CA 1.240 55.241 54.000 0.002 0.000 0.833 44 D CB -0.080 40.723 40.800 0.004 0.000 0.954 44 D HN 0.327 nan 8.370 nan 0.000 0.455 45 K N 0.773 121.170 120.400 -0.005 0.000 2.057 45 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 45 K C 2.201 178.790 176.600 -0.018 0.000 1.049 45 K CA 1.153 57.432 56.287 -0.012 0.000 0.931 45 K CB -0.064 32.427 32.500 -0.015 0.000 0.714 45 K HN 0.025 nan 8.250 nan 0.000 0.440 46 A N 1.713 124.522 122.820 -0.019 0.000 1.873 46 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 46 A C 1.927 179.501 177.584 -0.017 0.000 1.186 46 A CA 1.470 53.492 52.037 -0.025 0.000 0.616 46 A CB -0.380 18.602 19.000 -0.030 0.000 0.823 46 A HN 0.287 nan 8.150 nan 0.000 0.442 47 E N -0.251 119.943 120.200 -0.010 0.000 2.077 47 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 47 E C 2.053 178.651 176.600 -0.003 0.000 0.989 47 E CA 1.326 57.724 56.400 -0.004 0.000 0.800 47 E CB -0.256 29.445 29.700 0.001 0.000 0.746 47 E HN 0.786 nan 8.360 nan 0.000 0.452 48 R N 0.495 120.992 120.500 -0.005 0.000 2.339 48 R HA 0.135 4.475 4.340 -0.000 0.000 0.199 48 R C 1.357 177.652 176.300 -0.008 0.000 1.018 48 R CA 0.877 56.974 56.100 -0.005 0.000 1.036 48 R CB 0.123 30.420 30.300 -0.005 0.000 0.899 48 R HN 0.011 nan 8.270 nan 0.000 0.473 49 A N 0.654 123.467 122.820 -0.011 0.000 2.431 49 A HA 0.412 4.732 4.320 -0.000 0.000 0.239 49 A C 1.304 178.882 177.584 -0.010 0.000 1.230 49 A CA 0.090 52.119 52.037 -0.014 0.000 0.928 49 A CB 0.322 19.309 19.000 -0.022 0.000 1.006 49 A HN 0.468 nan 8.150 nan 0.000 0.520 50 G N -0.177 108.620 108.800 -0.005 0.000 2.147 50 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 50 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 50 G C -0.051 174.851 174.900 0.004 0.000 1.005 50 G CA 0.433 45.534 45.100 0.002 0.000 0.713 50 G HN 0.513 nan 8.290 nan 0.000 0.515 51 I N 2.089 122.657 120.570 -0.004 0.000 2.354 51 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 51 I C -1.578 174.535 176.117 -0.007 0.000 0.989 51 I CA -2.543 58.753 61.300 -0.007 0.000 1.188 51 I CB 1.864 39.847 38.000 -0.028 0.000 1.342 51 I HN -0.080 nan 8.210 nan 0.000 0.457 52 P HA 0.104 nan 4.420 nan 0.000 0.269 52 P C -0.516 176.757 177.300 -0.044 0.000 1.209 52 P CA 0.017 63.124 63.100 0.013 0.000 0.776 52 P CB 0.883 32.634 31.700 0.086 0.000 0.876 53 T N 0.117 114.654 114.554 -0.028 0.000 2.916 53 T HA 0.726 5.076 4.350 -0.000 0.000 0.292 53 T C -0.349 174.332 174.700 -0.032 0.000 1.064 53 T CA -0.963 61.109 62.100 -0.048 0.000 1.011 53 T CB 1.833 70.688 68.868 -0.022 0.000 1.152 53 T HN 0.286 nan 8.240 nan 0.000 0.510 54 R N 0.643 121.120 120.500 -0.039 0.000 2.651 54 R HA 0.630 4.970 4.340 -0.000 0.000 0.278 54 R C -1.642 174.670 176.300 0.020 0.000 1.010 54 R CA -0.722 55.374 56.100 -0.007 0.000 0.896 54 R CB 2.305 32.587 30.300 -0.031 0.000 1.211 54 R HN 0.642 nan 8.270 nan 0.000 0.456 55 V N 4.489 124.434 119.914 0.052 0.000 2.384 55 V HA 0.542 4.662 4.120 -0.000 0.000 0.287 55 V C 0.184 176.353 176.094 0.126 0.000 1.020 55 V CA -0.582 61.769 62.300 0.085 0.000 0.850 55 V CB 1.772 33.640 31.823 0.075 0.000 0.987 55 V HN 0.557 nan 8.190 nan 0.000 0.436 56 I N 4.329 125.011 120.570 0.186 0.000 2.495 56 I HA 0.311 4.481 4.170 -0.000 0.000 0.277 56 I C -0.123 176.245 176.117 0.417 0.000 1.045 56 I CA -0.450 61.019 61.300 0.282 0.000 1.135 56 I CB 1.341 39.468 38.000 0.212 0.000 1.241 56 I HN 0.504 nan 8.210 nan 0.000 0.469 57 N N 5.486 124.378 118.700 0.319 0.000 2.431 57 N HA -0.018 4.722 4.740 -0.000 0.000 0.265 57 N C 1.458 177.106 175.510 0.231 0.000 1.184 57 N CA 0.121 53.289 53.050 0.197 0.000 0.943 57 N CB 0.584 39.101 38.487 0.050 0.000 1.080 57 N HN 0.490 nan 8.380 nan 0.000 0.477 58 H N 3.321 122.388 119.070 -0.006 0.000 2.489 58 H HA -0.023 4.533 4.556 -0.000 0.000 0.293 58 H C 0.372 175.684 175.328 -0.027 0.000 1.066 58 H CA 1.014 56.890 56.048 -0.285 0.000 1.305 58 H CB 0.219 29.416 29.762 -0.942 0.000 1.386 58 H HN 0.496 nan 8.280 nan 0.000 0.551 59 K N 0.751 120.825 120.400 -0.544 0.000 2.504 59 K HA 0.084 4.404 4.320 -0.000 0.000 0.195 59 K C 1.621 178.142 176.600 -0.131 0.000 1.036 59 K CA 0.345 56.444 56.287 -0.313 0.000 0.984 59 K CB 0.245 32.529 32.500 -0.359 0.000 0.788 59 K HN 0.309 nan 8.250 nan 0.000 0.488 60 L N 0.249 121.415 121.223 -0.095 0.000 2.611 60 L HA 0.132 4.472 4.340 -0.000 0.000 0.229 60 L C -0.134 176.492 176.870 -0.406 0.000 1.137 60 L CA -0.122 54.579 54.840 -0.232 0.000 0.901 60 L CB -0.032 41.847 42.059 -0.300 0.000 1.098 60 L HN 0.038 nan 8.230 nan 0.000 0.456 61 Y N -1.086 119.224 120.300 0.017 0.000 2.621 61 Y HA 0.302 4.852 4.550 -0.000 0.000 0.334 61 Y C 1.183 177.103 175.900 0.033 0.000 1.074 61 Y CA -1.006 57.127 58.100 0.055 0.000 1.149 61 Y CB 1.186 39.723 38.460 0.127 0.000 1.302 61 Y HN -0.245 nan 8.280 nan 0.000 0.501 62 K N 0.587 121.109 120.400 0.204 0.000 2.137 62 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 62 K C -0.120 176.549 176.600 0.116 0.000 1.052 62 K CA 1.002 57.361 56.287 0.119 0.000 0.961 62 K CB 0.074 32.630 32.500 0.093 0.000 0.741 62 K HN 0.780 nan 8.250 nan 0.000 0.452 63 N N -1.248 117.542 118.700 0.149 0.000 3.243 63 N HA 0.135 4.875 4.740 -0.000 0.000 0.280 63 N C 0.211 175.795 175.510 0.124 0.000 1.545 63 N CA -0.804 52.311 53.050 0.109 0.000 0.854 63 N CB 1.383 39.921 38.487 0.084 0.000 1.612 63 N HN -0.257 nan 8.380 nan 0.000 0.577 64 R N 0.069 120.625 120.500 0.093 0.000 2.073 64 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 64 R C 1.637 178.008 176.300 0.118 0.000 1.134 64 R CA 1.636 57.805 56.100 0.114 0.000 0.952 64 R CB -0.381 29.965 30.300 0.076 0.000 0.850 64 R HN 0.486 nan 8.270 nan 0.000 0.433 65 V N 1.350 121.318 119.914 0.090 0.000 2.392 65 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 65 V C 2.051 178.179 176.094 0.057 0.000 1.059 65 V CA 2.031 64.376 62.300 0.075 0.000 1.051 65 V CB -0.434 31.436 31.823 0.078 0.000 0.658 65 V HN 0.433 nan 8.190 nan 0.000 0.455 66 E N -0.781 119.468 120.200 0.082 0.000 2.072 66 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 66 E C 2.048 178.569 176.600 -0.132 0.000 0.985 66 E CA 1.390 57.837 56.400 0.078 0.000 0.801 66 E CB -0.205 29.631 29.700 0.228 0.000 0.750 66 E HN 0.622 nan 8.360 nan 0.000 0.452 67 F N 2.722 122.442 119.950 -0.383 0.000 2.075 67 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 67 F C 1.620 177.173 175.800 -0.411 0.000 1.113 67 F CA 1.763 59.350 58.000 -0.688 0.000 1.218 67 F CB -0.316 38.472 39.000 -0.353 0.000 0.984 67 F HN -0.121 nan 8.300 nan 0.000 0.472 68 D N -0.130 120.026 120.400 -0.407 0.000 2.149 68 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 68 D C 2.485 178.621 176.300 -0.274 0.000 0.990 68 D CA 1.570 55.259 54.000 -0.519 0.000 0.839 68 D CB -0.476 40.147 40.800 -0.295 0.000 0.948 68 D HN 0.286 nan 8.370 nan 0.000 0.460 69 S N -0.012 115.609 115.700 -0.132 0.000 2.368 69 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 69 S C 2.077 176.650 174.600 -0.045 0.000 1.029 69 S CA 0.992 59.184 58.200 -0.013 0.000 0.988 69 S CB -0.200 63.016 63.200 0.027 0.000 0.838 69 S HN 0.383 nan 8.310 nan 0.000 0.462 70 A N 1.349 124.077 122.820 -0.155 0.000 1.933 70 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 70 A C 2.036 179.548 177.584 -0.120 0.000 1.175 70 A CA 1.117 53.095 52.037 -0.099 0.000 0.628 70 A CB -0.645 18.278 19.000 -0.129 0.000 0.814 70 A HN 0.494 nan 8.150 nan 0.000 0.444 71 I N -0.660 119.748 120.570 -0.270 0.000 2.202 71 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 71 I C 2.229 178.341 176.117 -0.008 0.000 1.091 71 I CA 1.864 63.026 61.300 -0.230 0.000 1.368 71 I CB -0.399 37.317 38.000 -0.473 0.000 1.058 71 I HN 0.331 nan 8.210 nan 0.000 0.410 72 D N 0.705 121.188 120.400 0.137 0.000 2.218 72 D HA -0.189 4.451 4.640 -0.000 0.000 0.204 72 D C 2.006 178.419 176.300 0.188 0.000 0.976 72 D CA 0.809 54.985 54.000 0.293 0.000 0.853 72 D CB 0.138 41.168 40.800 0.384 0.000 0.939 72 D HN 0.055 nan 8.370 nan 0.000 0.481 73 L N -0.291 121.003 121.223 0.118 0.000 2.056 73 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 73 L C 2.239 179.185 176.870 0.128 0.000 1.078 73 L CA 1.181 56.086 54.840 0.107 0.000 0.749 73 L CB -0.452 41.657 42.059 0.083 0.000 0.901 73 L HN 0.017 nan 8.230 nan 0.000 0.433 74 V N -0.742 119.240 119.914 0.113 0.000 2.427 74 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 74 V C 2.454 178.667 176.094 0.199 0.000 1.051 74 V CA 1.521 63.913 62.300 0.152 0.000 1.048 74 V CB -0.467 31.386 31.823 0.049 0.000 0.666 74 V HN 0.368 nan 8.190 nan 0.000 0.456 75 L N -0.447 120.858 121.223 0.137 0.000 2.083 75 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 75 L C 2.728 179.753 176.870 0.258 0.000 1.083 75 L CA 1.354 56.292 54.840 0.165 0.000 0.752 75 L CB -0.613 41.546 42.059 0.166 0.000 0.899 75 L HN 0.318 nan 8.230 nan 0.000 0.433 76 E N -0.016 120.322 120.200 0.230 0.000 2.106 76 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 76 E C 1.967 178.655 176.600 0.146 0.000 0.984 76 E CA 0.810 57.312 56.400 0.170 0.000 0.806 76 E CB -0.049 29.721 29.700 0.116 0.000 0.750 76 E HN 0.493 nan 8.360 nan 0.000 0.458 77 E N -0.404 119.902 120.200 0.178 0.000 2.153 77 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 77 E C 0.644 177.260 176.600 0.026 0.000 0.988 77 E CA 0.699 57.163 56.400 0.106 0.000 0.811 77 E CB 0.023 29.820 29.700 0.161 0.000 0.746 77 E HN 0.132 nan 8.360 nan 0.000 0.466 78 F N 0.443 120.413 119.950 0.033 0.000 2.639 78 F HA 0.218 4.745 4.527 -0.000 0.000 0.300 78 F C 0.620 176.440 175.800 0.033 0.000 1.109 78 F CA 0.005 58.020 58.000 0.025 0.000 1.335 78 F CB 0.427 39.435 39.000 0.014 0.000 1.014 78 F HN -0.210 nan 8.300 nan 0.000 0.537 79 S N 1.007 116.807 115.700 0.167 0.000 3.486 79 S HA -0.188 4.282 4.470 -0.000 0.000 0.371 79 S C 0.421 175.109 174.600 0.147 0.000 1.001 79 S CA -0.091 58.180 58.200 0.119 0.000 1.164 79 S CB -1.837 61.400 63.200 0.062 0.000 0.911 79 S HN 0.137 nan 8.310 nan 0.000 0.472 80 I N 1.907 122.600 120.570 0.205 0.000 2.648 80 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 80 I C 1.501 177.770 176.117 0.253 0.000 1.153 80 I CA 0.234 61.653 61.300 0.198 0.000 1.426 80 I CB 0.407 38.501 38.000 0.157 0.000 1.381 80 I HN 0.211 nan 8.210 nan 0.000 0.571 81 D N 5.197 125.708 120.400 0.185 0.000 2.394 81 D HA 0.280 4.920 4.640 -0.000 0.000 0.226 81 D C 0.510 176.959 176.300 0.248 0.000 0.990 81 D CA 0.960 55.071 54.000 0.183 0.000 0.902 81 D CB 1.142 41.998 40.800 0.093 0.000 1.038 81 D HN 0.341 nan 8.370 nan 0.000 0.499 82 I N 0.958 121.623 120.570 0.158 0.000 2.647 82 I HA 0.251 4.421 4.170 -0.000 0.000 0.295 82 I C -0.935 175.162 176.117 -0.033 0.000 1.078 82 I CA -0.895 60.471 61.300 0.109 0.000 1.048 82 I CB 3.315 41.353 38.000 0.063 0.000 1.239 82 I HN -0.388 nan 8.210 nan 0.000 0.421 83 V N 4.051 123.906 119.914 -0.099 0.000 2.495 83 V HA 0.389 4.509 4.120 -0.000 0.000 0.298 83 V C -0.632 175.391 176.094 -0.118 0.000 1.031 83 V CA -0.508 61.658 62.300 -0.223 0.000 0.871 83 V CB 1.755 33.302 31.823 -0.459 0.000 0.988 83 V HN 0.787 nan 8.190 nan 0.000 0.432 84 C N 5.904 125.131 119.300 -0.123 0.000 2.351 84 C HA 0.609 5.069 4.460 -0.000 0.000 0.326 84 C C 0.043 175.029 174.990 -0.006 0.000 1.272 84 C CA -0.846 58.156 59.018 -0.028 0.000 1.650 84 C CB 0.645 28.297 27.740 -0.147 0.000 2.257 84 C HN 0.729 nan 8.230 nan 0.000 0.505 85 L N 3.602 124.889 121.223 0.106 0.000 2.255 85 L HA 0.555 4.895 4.340 -0.000 0.000 0.289 85 L C 0.470 177.481 176.870 0.235 0.000 1.046 85 L CA 0.017 54.911 54.840 0.090 0.000 0.816 85 L CB 0.643 42.757 42.059 0.092 0.000 1.197 85 L HN 0.810 nan 8.230 nan 0.000 0.427 86 A N 2.790 125.737 122.820 0.213 0.000 2.802 86 A HA 0.614 4.934 4.320 -0.000 0.000 0.344 86 A C 0.880 178.583 177.584 0.198 0.000 1.215 86 A CA 0.088 52.288 52.037 0.272 0.000 0.821 86 A CB 0.340 19.473 19.000 0.222 0.000 1.099 86 A HN 0.987 nan 8.150 nan 0.000 0.479 87 G N 0.223 109.133 108.800 0.184 0.000 2.149 87 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.235 87 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.235 87 G C -0.187 174.825 174.900 0.185 0.000 1.018 87 G CA 0.130 45.318 45.100 0.148 0.000 0.728 87 G HN 1.098 nan 8.290 nan 0.000 0.508 88 F N 1.894 121.866 119.950 0.037 0.000 2.413 88 F HA 0.629 5.156 4.527 -0.000 0.000 0.359 88 F C 1.025 176.831 175.800 0.010 0.000 1.122 88 F CA -1.544 56.469 58.000 0.021 0.000 1.160 88 F CB 0.554 39.565 39.000 0.018 0.000 1.146 88 F HN 0.051 nan 8.300 nan 0.000 0.514 89 M N 6.707 126.102 119.600 -0.340 0.000 3.057 89 M HA 0.250 4.729 4.480 -0.000 0.000 0.246 89 M C -0.413 175.605 176.300 -0.470 0.000 1.289 89 M CA 0.246 55.361 55.300 -0.309 0.000 1.161 89 M CB -1.214 31.267 32.600 -0.200 0.000 1.302 89 M HN 0.325 nan 8.290 nan 0.000 0.483 90 R N 0.598 120.717 120.500 -0.635 0.000 2.795 90 R HA 0.619 4.959 4.340 -0.000 0.000 0.275 90 R C -0.598 175.597 176.300 -0.175 0.000 0.981 90 R CA -0.796 55.009 56.100 -0.493 0.000 0.917 90 R CB 2.189 32.078 30.300 -0.685 0.000 1.202 90 R HN 0.122 nan 8.270 nan 0.000 0.469 91 I N 3.579 124.093 120.570 -0.093 0.000 2.321 91 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 91 I C 0.520 176.670 176.117 0.055 0.000 0.998 91 I CA -0.616 60.688 61.300 0.007 0.000 1.227 91 I CB 0.717 38.714 38.000 -0.006 0.000 1.368 91 I HN 0.325 nan 8.210 nan 0.000 0.466 92 L N 5.168 126.453 121.223 0.104 0.000 2.395 92 L HA 0.259 4.599 4.340 -0.000 0.000 0.269 92 L C 1.047 177.985 176.870 0.112 0.000 1.133 92 L CA -0.392 54.501 54.840 0.088 0.000 0.812 92 L CB 0.921 43.047 42.059 0.112 0.000 1.125 92 L HN 0.706 nan 8.230 nan 0.000 0.452 93 S N 0.914 116.677 115.700 0.105 0.000 2.579 93 S HA 0.132 4.602 4.470 -0.000 0.000 0.275 93 S C 1.265 175.970 174.600 0.175 0.000 1.345 93 S CA -0.273 58.003 58.200 0.126 0.000 1.031 93 S CB 1.374 64.643 63.200 0.116 0.000 0.892 93 S HN 0.802 nan 8.310 nan 0.000 0.529 94 G N 2.217 111.096 108.800 0.131 0.000 2.476 94 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 94 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 94 G C -0.493 174.490 174.900 0.138 0.000 1.164 94 G CA 0.898 46.072 45.100 0.123 0.000 0.768 94 G HN 0.726 nan 8.290 nan 0.000 0.560 95 P HA -0.133 nan 4.420 nan 0.000 0.216 95 P C 1.663 179.067 177.300 0.173 0.000 1.150 95 P CA 0.843 64.018 63.100 0.124 0.000 0.837 95 P CB -0.157 31.609 31.700 0.111 0.000 0.786 96 F N 0.970 120.981 119.950 0.102 0.000 2.146 96 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 96 F C 2.165 178.103 175.800 0.230 0.000 1.096 96 F CA 1.152 59.255 58.000 0.172 0.000 1.275 96 F CB -0.782 38.298 39.000 0.134 0.000 1.008 96 F HN -0.339 nan 8.300 nan 0.000 0.480 97 V N 0.402 120.538 119.914 0.371 0.000 2.343 97 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 97 V C 2.490 178.660 176.094 0.128 0.000 1.051 97 V CA 2.005 64.461 62.300 0.260 0.000 1.036 97 V CB -0.695 31.262 31.823 0.223 0.000 0.654 97 V HN 0.369 nan 8.190 nan 0.000 0.451 98 Q N 0.320 120.169 119.800 0.082 0.000 2.050 98 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 98 Q C 2.349 178.311 176.000 -0.063 0.000 0.980 98 Q CA 2.033 57.843 55.803 0.013 0.000 0.840 98 Q CB -0.337 28.407 28.738 0.010 0.000 0.898 98 Q HN 0.664 nan 8.270 nan 0.000 0.424 99 K N -0.980 119.348 120.400 -0.120 0.000 2.103 99 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 99 K C 0.994 177.309 176.600 -0.476 0.000 1.048 99 K CA 1.378 57.473 56.287 -0.320 0.000 0.930 99 K CB -0.146 32.109 32.500 -0.409 0.000 0.716 99 K HN 0.171 nan 8.250 nan 0.000 0.444 100 W N 1.948 123.092 121.300 -0.261 0.000 3.325 100 W HA 0.206 4.866 4.660 -0.000 0.000 0.370 100 W C -0.042 176.410 176.519 -0.113 0.000 1.169 100 W CA -0.708 56.509 57.345 -0.213 0.000 1.874 100 W CB -0.328 28.951 29.460 -0.301 0.000 1.076 100 W HN 0.073 nan 8.180 nan 0.000 0.684 101 N N 1.168 119.877 118.700 0.015 0.000 2.359 101 N HA 0.042 4.782 4.740 -0.000 0.000 0.261 101 N C 1.340 176.797 175.510 -0.088 0.000 1.267 101 N CA 1.584 54.621 53.050 -0.022 0.000 0.864 101 N CB 0.473 38.921 38.487 -0.064 0.000 1.063 101 N HN 0.408 nan 8.380 nan 0.000 0.474 102 G N 2.967 111.658 108.800 -0.183 0.000 2.148 102 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 102 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 102 G C 0.693 175.575 174.900 -0.030 0.000 0.981 102 G CA 0.556 45.396 45.100 -0.434 0.000 0.670 102 G HN 0.649 nan 8.290 nan 0.000 0.528 103 K N -1.165 119.341 120.400 0.177 0.000 2.517 103 K HA 0.514 4.834 4.320 -0.000 0.000 0.210 103 K C 0.282 177.061 176.600 0.299 0.000 1.166 103 K CA 0.104 56.559 56.287 0.280 0.000 1.030 103 K CB 0.616 33.298 32.500 0.302 0.000 0.974 103 K HN 0.480 nan 8.250 nan 0.000 0.585 104 M N 1.625 121.410 119.600 0.308 0.000 2.259 104 M HA 0.469 4.949 4.480 -0.000 0.000 0.304 104 M C -1.727 174.683 176.300 0.184 0.000 1.019 104 M CA -0.722 54.688 55.300 0.183 0.000 0.922 104 M CB 1.037 33.722 32.600 0.140 0.000 1.600 104 M HN -0.128 nan 8.290 nan 0.000 0.433 105 L N 3.277 124.542 121.223 0.070 0.000 2.342 105 L HA 0.684 5.024 4.340 -0.000 0.000 0.271 105 L C -0.795 176.041 176.870 -0.056 0.000 1.008 105 L CA -0.949 53.872 54.840 -0.032 0.000 0.818 105 L CB 2.068 44.129 42.059 0.004 0.000 1.296 105 L HN 0.714 nan 8.230 nan 0.000 0.427 106 N N 1.127 119.639 118.700 -0.314 0.000 2.262 106 N HA 0.619 5.359 4.740 -0.000 0.000 0.295 106 N C -1.660 173.522 175.510 -0.545 0.000 1.161 106 N CA -0.548 52.290 53.050 -0.352 0.000 0.767 106 N CB 2.345 40.615 38.487 -0.360 0.000 1.499 106 N HN 0.554 nan 8.380 nan 0.000 0.476 107 I N 1.649 121.937 120.570 -0.470 0.000 2.378 107 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 107 I C -1.349 174.710 176.117 -0.097 0.000 0.992 107 I CA -0.320 60.694 61.300 -0.477 0.000 1.154 107 I CB 0.926 38.448 38.000 -0.797 0.000 1.315 107 I HN 0.726 nan 8.210 nan 0.000 0.448 108 H N 8.049 127.059 119.070 -0.100 0.000 2.589 108 H HA 0.583 5.139 4.556 -0.000 0.000 0.351 108 H C -2.456 172.848 175.328 -0.041 0.000 1.074 108 H CA -2.155 53.880 56.048 -0.022 0.000 1.203 108 H CB 2.282 32.084 29.762 0.067 0.000 1.558 108 H HN 0.349 nan 8.280 nan 0.000 0.522 109 P HA 0.086 nan 4.420 nan 0.000 0.237 109 P C -1.080 176.029 177.300 -0.318 0.000 1.723 109 P CA 0.155 63.020 63.100 -0.391 0.000 0.882 109 P CB -0.307 31.086 31.700 -0.510 0.000 1.810 110 S N -0.492 115.146 115.700 -0.103 0.000 2.636 110 S HA 0.425 4.895 4.470 -0.000 0.000 0.268 110 S C -1.004 173.673 174.600 0.129 0.000 1.159 110 S CA -0.932 57.319 58.200 0.085 0.000 0.815 110 S CB 0.750 64.083 63.200 0.222 0.000 1.130 110 S HN -0.017 nan 8.310 nan 0.000 0.471 111 L N 2.174 123.469 121.223 0.121 0.000 2.352 111 L HA 0.396 4.736 4.340 -0.000 0.000 0.272 111 L C -0.332 176.561 176.870 0.037 0.000 1.109 111 L CA -0.576 54.306 54.840 0.070 0.000 0.952 111 L CB 0.075 42.162 42.059 0.048 0.000 1.314 111 L HN 0.549 nan 8.230 nan 0.000 0.427 112 L N 4.737 125.988 121.223 0.046 0.000 2.499 112 L HA 0.028 4.368 4.340 -0.000 0.000 0.281 112 L C -0.702 176.139 176.870 -0.048 0.000 1.234 112 L CA -0.933 53.895 54.840 -0.020 0.000 0.839 112 L CB 0.234 42.251 42.059 -0.069 0.000 1.104 112 L HN 0.425 nan 8.230 nan 0.000 0.500 113 P HA 0.010 nan 4.420 nan 0.000 0.247 113 P C 0.107 177.323 177.300 -0.139 0.000 1.225 113 P CA 0.148 63.187 63.100 -0.102 0.000 0.768 113 P CB 0.307 31.951 31.700 -0.092 0.000 1.020 114 S N 0.244 115.832 115.700 -0.186 0.000 2.592 114 S HA 0.294 4.764 4.470 -0.000 0.000 0.271 114 S C 0.138 174.590 174.600 -0.248 0.000 1.326 114 S CA -0.333 57.620 58.200 -0.412 0.000 1.024 114 S CB -0.450 62.368 63.200 -0.636 0.000 0.921 114 S HN 0.200 nan 8.310 nan 0.000 0.527 115 F N -0.185 119.783 119.950 0.029 0.000 2.866 115 F HA -0.237 4.290 4.527 -0.000 0.000 0.254 115 F C 0.642 176.512 175.800 0.117 0.000 1.009 115 F CA 0.121 58.151 58.000 0.050 0.000 0.907 115 F CB -1.435 37.584 39.000 0.032 0.000 0.859 115 F HN 0.432 nan 8.300 nan 0.000 0.842 116 K N 0.820 121.313 120.400 0.156 0.000 2.180 116 K HA 0.605 4.925 4.320 -0.000 0.000 0.251 116 K C 1.013 177.685 176.600 0.121 0.000 1.014 116 K CA 0.144 56.464 56.287 0.056 0.000 0.913 116 K CB 0.752 33.219 32.500 -0.054 0.000 1.008 116 K HN 0.525 nan 8.250 nan 0.000 0.490 117 G N 0.179 109.032 108.800 0.089 0.000 2.548 117 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.208 117 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.208 117 G C -0.699 174.293 174.900 0.153 0.000 1.308 117 G CA -0.344 44.816 45.100 0.101 0.000 0.924 117 G HN 0.749 nan 8.290 nan 0.000 0.540 118 S N 0.018 115.762 115.700 0.072 0.000 2.654 118 S HA 0.616 5.086 4.470 -0.000 0.000 0.283 118 S C 0.545 175.143 174.600 -0.003 0.000 1.180 118 S CA 0.405 58.625 58.200 0.034 0.000 1.021 118 S CB 1.530 64.735 63.200 0.008 0.000 1.018 118 S HN 1.797 nan 8.310 nan 0.000 0.532 119 N N -0.218 118.454 118.700 -0.046 0.000 2.738 119 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 119 N C 0.920 176.355 175.510 -0.126 0.000 1.047 119 N CA 0.723 53.730 53.050 -0.071 0.000 0.707 119 N CB -1.511 36.953 38.487 -0.037 0.000 0.937 119 N HN 0.885 nan 8.380 nan 0.000 0.545 120 A N 0.198 122.890 122.820 -0.212 0.000 1.940 120 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 120 A C 1.840 179.218 177.584 -0.344 0.000 1.176 120 A CA 1.471 53.353 52.037 -0.258 0.000 0.631 120 A CB -0.420 18.392 19.000 -0.312 0.000 0.814 120 A HN 0.579 nan 8.150 nan 0.000 0.446 121 H N 0.132 119.095 119.070 -0.179 0.000 2.353 121 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 121 H C 2.011 177.217 175.328 -0.204 0.000 1.090 121 H CA 1.723 57.663 56.048 -0.180 0.000 1.327 121 H CB -0.391 29.299 29.762 -0.121 0.000 1.383 121 H HN 0.722 nan 8.280 nan 0.000 0.508 122 E N 0.895 121.065 120.200 -0.051 0.000 2.106 122 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 122 E C 2.229 178.730 176.600 -0.165 0.000 0.984 122 E CA 0.601 56.952 56.400 -0.083 0.000 0.806 122 E CB -0.105 29.564 29.700 -0.052 0.000 0.750 122 E HN 0.572 nan 8.360 nan 0.000 0.458 123 Q N 0.745 120.391 119.800 -0.258 0.000 2.050 123 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 123 Q C 2.381 178.002 176.000 -0.631 0.000 0.980 123 Q CA 1.422 57.004 55.803 -0.368 0.000 0.840 123 Q CB -0.292 28.211 28.738 -0.391 0.000 0.898 123 Q HN 0.264 nan 8.270 nan 0.000 0.424 124 A N 1.098 123.364 122.820 -0.923 0.000 1.908 124 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 124 A C 2.103 179.528 177.584 -0.264 0.000 1.181 124 A CA 1.333 52.915 52.037 -0.757 0.000 0.627 124 A CB -0.772 17.948 19.000 -0.467 0.000 0.818 124 A HN 0.295 nan 8.150 nan 0.000 0.445 125 L N -0.853 120.258 121.223 -0.186 0.000 2.056 125 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 125 L C 2.672 179.501 176.870 -0.067 0.000 1.078 125 L CA 1.187 55.972 54.840 -0.092 0.000 0.749 125 L CB -0.565 41.451 42.059 -0.071 0.000 0.901 125 L HN 0.362 nan 8.230 nan 0.000 0.433 126 E N -0.241 119.910 120.200 -0.081 0.000 2.072 126 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 126 E C 2.182 178.776 176.600 -0.009 0.000 0.985 126 E CA 1.655 58.032 56.400 -0.040 0.000 0.801 126 E CB -0.296 29.381 29.700 -0.038 0.000 0.750 126 E HN 0.443 nan 8.360 nan 0.000 0.452 127 T N -0.821 113.733 114.554 -0.001 0.000 2.737 127 T HA 0.006 4.356 4.350 -0.000 0.000 0.265 127 T C 1.316 176.054 174.700 0.063 0.000 1.038 127 T CA 1.656 63.801 62.100 0.076 0.000 1.144 127 T CB -0.182 68.815 68.868 0.215 0.000 0.866 127 T HN 0.442 nan 8.240 nan 0.000 0.434 128 G N 1.302 110.128 108.800 0.043 0.000 2.145 128 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.176 128 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.176 128 G C 0.211 175.145 174.900 0.056 0.000 1.013 128 G CA -0.123 44.999 45.100 0.037 0.000 0.689 128 G HN 0.866 nan 8.290 nan 0.000 0.506 129 V N -1.390 118.579 119.914 0.092 0.000 3.096 129 V HA 0.753 4.873 4.120 -0.000 0.000 0.306 129 V C 1.442 177.574 176.094 0.064 0.000 1.088 129 V CA 1.177 63.538 62.300 0.102 0.000 1.129 129 V CB 1.236 33.168 31.823 0.182 0.000 1.014 129 V HN 1.039 nan 8.190 nan 0.000 0.486 130 T N -1.158 113.429 114.554 0.054 0.000 3.023 130 T HA 0.361 4.711 4.350 -0.000 0.000 0.253 130 T C 0.216 174.940 174.700 0.039 0.000 1.038 130 T CA 0.101 62.222 62.100 0.036 0.000 0.962 130 T CB 0.069 68.952 68.868 0.026 0.000 1.018 130 T HN 0.649 nan 8.240 nan 0.000 0.521 131 V N 1.022 120.970 119.914 0.057 0.000 2.623 131 V HA 0.708 4.827 4.120 -0.000 0.000 0.304 131 V C -0.160 175.987 176.094 0.089 0.000 1.054 131 V CA -0.559 61.776 62.300 0.057 0.000 0.882 131 V CB 1.721 33.571 31.823 0.044 0.000 1.002 131 V HN 0.450 nan 8.190 nan 0.000 0.424 132 T N 2.277 116.883 114.554 0.086 0.000 2.565 132 T HA 0.967 5.317 4.350 -0.000 0.000 0.266 132 T C -0.094 174.658 174.700 0.086 0.000 0.905 132 T CA 0.289 62.461 62.100 0.120 0.000 1.122 132 T CB 1.785 70.734 68.868 0.134 0.000 1.437 132 T HN 1.424 nan 8.240 nan 0.000 0.506 133 G N -0.490 108.364 108.800 0.089 0.000 2.367 133 G HA2 0.418 4.378 3.960 -0.000 0.000 0.272 133 G HA3 0.418 4.378 3.960 -0.000 0.000 0.272 133 G C -0.942 173.988 174.900 0.050 0.000 1.271 133 G CA 0.091 45.228 45.100 0.062 0.000 0.893 133 G HN 1.613 nan 8.290 nan 0.000 0.485 134 C N -1.799 117.522 119.300 0.035 0.000 3.080 134 C HA 0.994 5.454 4.460 -0.000 0.000 0.307 134 C C -0.177 174.831 174.990 0.031 0.000 1.311 134 C CA -0.528 58.500 59.018 0.017 0.000 1.533 134 C CB 1.195 28.928 27.740 -0.011 0.000 1.970 134 C HN 1.112 nan 8.230 nan 0.000 0.467 135 T N 1.190 115.769 114.554 0.040 0.000 2.916 135 T HA 0.631 4.981 4.350 -0.000 0.000 0.298 135 T C -0.906 173.806 174.700 0.020 0.000 1.031 135 T CA -0.374 61.763 62.100 0.062 0.000 0.993 135 T CB 1.679 70.621 68.868 0.123 0.000 1.045 135 T HN 0.776 nan 8.240 nan 0.000 0.454 136 V N 4.165 124.064 119.914 -0.026 0.000 2.459 136 V HA 0.708 4.828 4.120 -0.000 0.000 0.295 136 V C -0.519 175.543 176.094 -0.054 0.000 1.029 136 V CA -0.701 61.504 62.300 -0.159 0.000 0.874 136 V CB 1.124 32.836 31.823 -0.186 0.000 0.985 136 V HN 1.127 nan 8.190 nan 0.000 0.438 137 H N 2.182 121.168 119.070 -0.140 0.000 3.017 137 H HA 0.696 5.252 4.556 -0.000 0.000 0.346 137 H C -1.490 173.789 175.328 -0.081 0.000 1.286 137 H CA -1.003 54.983 56.048 -0.103 0.000 1.120 137 H CB 0.891 30.644 29.762 -0.015 0.000 1.860 137 H HN 0.296 nan 8.280 nan 0.000 0.542 138 F N 0.924 120.963 119.950 0.149 0.000 2.418 138 F HA 0.358 4.885 4.527 -0.000 0.000 0.341 138 F C 0.238 176.163 175.800 0.208 0.000 1.120 138 F CA -0.432 57.632 58.000 0.106 0.000 1.232 138 F CB 1.112 40.169 39.000 0.094 0.000 1.175 138 F HN 0.361 nan 8.300 nan 0.000 0.569 139 V N 3.189 123.317 119.914 0.355 0.000 2.432 139 V HA 0.665 4.785 4.120 -0.000 0.000 0.275 139 V C 0.160 176.387 176.094 0.221 0.000 1.043 139 V CA -0.645 61.824 62.300 0.283 0.000 0.925 139 V CB 0.732 32.684 31.823 0.214 0.000 0.985 139 V HN 0.878 nan 8.190 nan 0.000 0.466 140 A N 3.239 126.168 122.820 0.181 0.000 2.384 140 A HA 0.624 4.944 4.320 -0.000 0.000 0.312 140 A C 0.801 178.445 177.584 0.100 0.000 1.113 140 A CA -0.548 51.560 52.037 0.118 0.000 0.779 140 A CB 1.093 20.146 19.000 0.089 0.000 1.307 140 A HN 0.831 nan 8.150 nan 0.000 0.436 141 E N 0.061 120.309 120.200 0.081 0.000 2.070 141 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 141 E C -0.217 176.417 176.600 0.056 0.000 1.004 141 E CA 1.696 58.140 56.400 0.073 0.000 0.805 141 E CB 0.049 29.784 29.700 0.058 0.000 0.744 141 E HN 0.733 nan 8.360 nan 0.000 0.451 142 D N -0.077 120.348 120.400 0.042 0.000 2.402 142 D HA 0.010 4.650 4.640 -0.000 0.000 0.235 142 D C 0.927 177.239 176.300 0.020 0.000 1.226 142 D CA -0.109 53.906 54.000 0.025 0.000 0.918 142 D CB 1.025 41.834 40.800 0.015 0.000 1.043 142 D HN -0.216 nan 8.370 nan 0.000 0.506 143 V N 3.359 123.284 119.914 0.018 0.000 2.311 143 V HA -0.323 3.797 4.120 -0.000 0.000 0.256 143 V C 1.165 177.234 176.094 -0.043 0.000 1.077 143 V CA 2.044 64.346 62.300 0.002 0.000 1.067 143 V CB -0.510 31.309 31.823 -0.008 0.000 0.659 143 V HN 0.591 nan 8.190 nan 0.000 0.451 144 D N -0.480 119.894 120.400 -0.043 0.000 2.400 144 D HA 0.396 5.036 4.640 -0.000 0.000 0.243 144 D C 0.993 177.264 176.300 -0.049 0.000 1.184 144 D CA 0.834 54.795 54.000 -0.064 0.000 0.853 144 D CB 0.208 40.978 40.800 -0.051 0.000 0.944 144 D HN 0.494 nan 8.370 nan 0.000 0.501 145 A N -0.306 122.495 122.820 -0.031 0.000 2.600 145 A HA 0.422 4.742 4.320 -0.000 0.000 0.252 145 A C 1.371 178.967 177.584 0.020 0.000 1.200 145 A CA -0.178 51.855 52.037 -0.006 0.000 0.981 145 A CB 0.221 19.226 19.000 0.009 0.000 1.207 145 A HN 0.211 nan 8.150 nan 0.000 0.577 146 G N 1.046 109.855 108.800 0.015 0.000 2.272 146 G HA2 0.353 4.313 3.960 -0.000 0.000 0.247 146 G HA3 0.353 4.313 3.960 -0.000 0.000 0.247 146 G C -0.091 174.881 174.900 0.121 0.000 1.272 146 G CA -0.010 45.158 45.100 0.114 0.000 0.921 146 G HN 0.270 nan 8.290 nan 0.000 0.495 147 Q N 1.418 121.353 119.800 0.226 0.000 2.311 147 Q HA 0.129 4.469 4.340 -0.000 0.000 0.272 147 Q C 0.743 176.894 176.000 0.251 0.000 1.012 147 Q CA 0.189 56.131 55.803 0.233 0.000 0.891 147 Q CB 1.526 30.437 28.738 0.289 0.000 1.201 147 Q HN 0.502 nan 8.270 nan 0.000 0.391 148 I N 3.735 124.403 120.570 0.164 0.000 2.496 148 I HA -0.022 4.148 4.170 -0.000 0.000 0.285 148 I C 1.361 177.561 176.117 0.139 0.000 1.080 148 I CA 0.071 61.455 61.300 0.139 0.000 1.404 148 I CB 0.544 38.600 38.000 0.093 0.000 1.403 148 I HN 0.584 nan 8.210 nan 0.000 0.539 149 I N 6.008 126.622 120.570 0.074 0.000 2.685 149 I HA 0.153 4.323 4.170 -0.000 0.000 0.251 149 I C 0.301 176.500 176.117 0.137 0.000 1.102 149 I CA 0.683 62.015 61.300 0.054 0.000 1.442 149 I CB 0.282 38.198 38.000 -0.141 0.000 1.194 149 I HN 0.363 nan 8.210 nan 0.000 0.448 150 L N -0.110 121.165 121.223 0.087 0.000 2.469 150 L HA 0.493 4.833 4.340 -0.000 0.000 0.256 150 L C -1.355 175.555 176.870 0.068 0.000 1.006 150 L CA -0.642 54.259 54.840 0.103 0.000 0.832 150 L CB 2.454 44.573 42.059 0.101 0.000 1.421 150 L HN 0.075 nan 8.230 nan 0.000 0.410 151 Q N 0.764 120.603 119.800 0.065 0.000 2.462 151 Q HA 0.535 4.875 4.340 -0.000 0.000 0.285 151 Q C -1.671 174.356 176.000 0.044 0.000 1.035 151 Q CA -0.844 54.988 55.803 0.049 0.000 0.799 151 Q CB 3.655 32.421 28.738 0.047 0.000 1.452 151 Q HN 0.488 nan 8.270 nan 0.000 0.404 152 E N 0.542 120.765 120.200 0.037 0.000 2.287 152 E HA 0.558 4.908 4.350 -0.000 0.000 0.274 152 E C -1.669 174.949 176.600 0.031 0.000 0.896 152 E CA -0.446 55.974 56.400 0.033 0.000 0.788 152 E CB 1.642 31.362 29.700 0.032 0.000 1.244 152 E HN 0.706 nan 8.360 nan 0.000 0.408 153 A N 3.017 125.854 122.820 0.029 0.000 2.388 153 A HA 0.532 4.852 4.320 -0.000 0.000 0.257 153 A C -0.579 177.021 177.584 0.026 0.000 1.095 153 A CA -0.300 51.755 52.037 0.030 0.000 0.791 153 A CB 0.835 19.851 19.000 0.026 0.000 1.029 153 A HN 0.336 nan 8.150 nan 0.000 0.489 154 V N 5.022 124.954 119.914 0.030 0.000 2.638 154 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 154 V C -2.259 173.849 176.094 0.023 0.000 1.052 154 V CA -1.362 60.951 62.300 0.022 0.000 0.885 154 V CB 2.111 33.946 31.823 0.020 0.000 0.999 154 V HN 0.904 nan 8.190 nan 0.000 0.424 155 P HA 0.316 nan 4.420 nan 0.000 0.277 155 P C -0.960 176.344 177.300 0.007 0.000 1.240 155 P CA -0.189 62.919 63.100 0.013 0.000 0.798 155 P CB 1.675 33.380 31.700 0.008 0.000 0.979 156 V N 3.398 123.318 119.914 0.010 0.000 2.398 156 V HA 0.277 4.397 4.120 -0.000 0.000 0.286 156 V C 0.661 176.753 176.094 -0.003 0.000 1.026 156 V CA -0.525 61.776 62.300 0.001 0.000 0.868 156 V CB 1.164 32.993 31.823 0.009 0.000 0.982 156 V HN 0.466 nan 8.190 nan 0.000 0.443 157 K N 3.888 124.281 120.400 -0.011 0.000 2.110 157 K HA 0.561 4.881 4.320 -0.000 0.000 0.263 157 K C -0.179 176.414 176.600 -0.011 0.000 0.975 157 K CA -0.821 55.460 56.287 -0.010 0.000 0.895 157 K CB 1.559 34.050 32.500 -0.014 0.000 1.060 157 K HN 0.525 nan 8.250 nan 0.000 0.448 158 R N 0.419 120.914 120.500 -0.008 0.000 2.442 158 R HA 0.083 4.423 4.340 -0.000 0.000 0.291 158 R C 0.812 177.105 176.300 -0.011 0.000 1.069 158 R CA 0.853 56.949 56.100 -0.008 0.000 1.022 158 R CB 0.387 30.684 30.300 -0.005 0.000 0.976 158 R HN 1.054 nan 8.270 nan 0.000 0.443 159 G N 2.178 110.970 108.800 -0.014 0.000 2.195 159 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.224 159 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.224 159 G C -0.045 174.842 174.900 -0.022 0.000 0.990 159 G CA -0.277 44.813 45.100 -0.016 0.000 0.639 159 G HN 0.585 nan 8.290 nan 0.000 0.514 160 D N 1.668 122.053 120.400 -0.026 0.000 2.400 160 D HA 0.491 5.131 4.640 -0.000 0.000 0.238 160 D C 1.252 177.528 176.300 -0.039 0.000 1.157 160 D CA 1.407 55.385 54.000 -0.036 0.000 0.889 160 D CB 1.100 41.875 40.800 -0.042 0.000 1.199 160 D HN 0.543 nan 8.370 nan 0.000 0.436 161 T N -2.480 112.046 114.554 -0.047 0.000 2.927 161 T HA 0.336 4.686 4.350 -0.000 0.000 0.286 161 T C 1.372 176.033 174.700 -0.064 0.000 1.040 161 T CA -0.855 61.218 62.100 -0.046 0.000 1.010 161 T CB 0.814 69.659 68.868 -0.040 0.000 1.177 161 T HN 0.004 nan 8.240 nan 0.000 0.546 162 V N 1.136 121.015 119.914 -0.058 0.000 2.392 162 V HA -0.137 3.983 4.120 -0.000 0.000 0.249 162 V C 3.084 179.114 176.094 -0.106 0.000 1.059 162 V CA 2.496 64.754 62.300 -0.071 0.000 1.051 162 V CB -1.584 30.215 31.823 -0.039 0.000 0.658 162 V HN 1.058 nan 8.190 nan 0.000 0.455 163 A N 0.737 123.510 122.820 -0.078 0.000 1.877 163 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 163 A C 2.521 180.045 177.584 -0.100 0.000 1.186 163 A CA 2.596 54.585 52.037 -0.080 0.000 0.620 163 A CB -1.017 17.953 19.000 -0.051 0.000 0.822 163 A HN 0.638 nan 8.150 nan 0.000 0.443 164 T N -2.105 112.396 114.554 -0.088 0.000 2.857 164 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 164 T C 1.755 176.382 174.700 -0.121 0.000 1.048 164 T CA 1.387 63.436 62.100 -0.086 0.000 1.139 164 T CB -0.401 68.430 68.868 -0.061 0.000 0.874 164 T HN 0.197 nan 8.240 nan 0.000 0.455 165 L N 1.684 122.814 121.223 -0.155 0.000 2.056 165 L HA 0.126 4.466 4.340 -0.000 0.000 0.207 165 L C 2.575 179.228 176.870 -0.361 0.000 1.078 165 L CA 1.497 56.215 54.840 -0.202 0.000 0.749 165 L CB -1.070 40.881 42.059 -0.180 0.000 0.901 165 L HN 0.236 nan 8.230 nan 0.000 0.433 166 S N -0.228 115.181 115.700 -0.485 0.000 2.359 166 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 166 S C 1.797 176.228 174.600 -0.281 0.000 1.035 166 S CA 1.386 59.223 58.200 -0.605 0.000 1.018 166 S CB -0.349 62.633 63.200 -0.365 0.000 0.876 166 S HN 0.497 nan 8.310 nan 0.000 0.448 167 E N 1.016 121.109 120.200 -0.179 0.000 2.077 167 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 167 E C 2.170 178.706 176.600 -0.107 0.000 0.989 167 E CA 0.773 57.106 56.400 -0.111 0.000 0.800 167 E CB -0.295 29.360 29.700 -0.075 0.000 0.746 167 E HN 0.421 nan 8.360 nan 0.000 0.452 168 R N 0.513 120.948 120.500 -0.108 0.000 2.096 168 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 168 R C 2.248 178.503 176.300 -0.076 0.000 1.127 168 R CA 1.010 57.062 56.100 -0.079 0.000 0.968 168 R CB -0.003 30.258 30.300 -0.065 0.000 0.861 168 R HN 0.001 nan 8.270 nan 0.000 0.440 169 V N 0.923 120.784 119.914 -0.087 0.000 2.548 169 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 169 V C 2.120 178.171 176.094 -0.071 0.000 1.055 169 V CA 1.487 63.767 62.300 -0.033 0.000 1.065 169 V CB -0.315 31.558 31.823 0.084 0.000 0.681 169 V HN 0.223 nan 8.190 nan 0.000 0.462 170 K N 0.394 120.719 120.400 -0.125 0.000 2.097 170 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 170 K C 1.876 178.206 176.600 -0.451 0.000 1.049 170 K CA 1.417 57.554 56.287 -0.250 0.000 0.933 170 K CB -0.437 31.936 32.500 -0.212 0.000 0.717 170 K HN 0.399 nan 8.250 nan 0.000 0.442 171 L N -0.481 120.586 121.223 -0.259 0.000 2.131 171 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 171 L C 2.322 179.132 176.870 -0.100 0.000 1.092 171 L CA 1.234 55.970 54.840 -0.174 0.000 0.759 171 L CB -0.564 41.459 42.059 -0.060 0.000 0.903 171 L HN 0.205 nan 8.230 nan 0.000 0.435 172 A N -0.176 122.597 122.820 -0.079 0.000 1.929 172 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 172 A C 2.164 179.744 177.584 -0.005 0.000 1.176 172 A CA 1.133 53.157 52.037 -0.020 0.000 0.628 172 A CB -0.290 18.705 19.000 -0.009 0.000 0.816 172 A HN 0.399 nan 8.150 nan 0.000 0.444 173 E N -0.577 119.589 120.200 -0.056 0.000 2.085 173 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 173 E C 1.609 178.310 176.600 0.167 0.000 0.994 173 E CA 1.465 57.870 56.400 0.009 0.000 0.801 173 E CB -0.349 29.334 29.700 -0.029 0.000 0.743 173 E HN 0.857 nan 8.360 nan 0.000 0.453 174 H N -0.191 118.933 119.070 0.089 0.000 2.545 174 H HA 0.005 4.561 4.556 -0.000 0.000 0.282 174 H C 1.753 177.130 175.328 0.080 0.000 1.020 174 H CA 0.395 56.497 56.048 0.090 0.000 1.243 174 H CB 0.279 30.076 29.762 0.058 0.000 1.377 174 H HN 0.021 nan 8.280 nan 0.000 0.581 175 K N 0.687 121.194 120.400 0.177 0.000 2.141 175 K HA 0.029 4.349 4.320 -0.000 0.000 0.202 175 K C 2.112 178.785 176.600 0.120 0.000 1.045 175 K CA 0.828 57.188 56.287 0.122 0.000 0.971 175 K CB 0.292 32.842 32.500 0.084 0.000 0.795 175 K HN 0.304 nan 8.250 nan 0.000 0.459 176 I N -2.090 118.552 120.570 0.120 0.000 2.876 176 I HA -0.021 4.149 4.170 -0.000 0.000 0.264 176 I C 2.029 178.253 176.117 0.179 0.000 1.204 176 I CA 0.762 62.130 61.300 0.114 0.000 1.485 176 I CB -0.233 37.809 38.000 0.071 0.000 1.103 176 I HN 0.008 nan 8.210 nan 0.000 0.446 177 F N 2.716 122.684 119.950 0.029 0.000 2.098 177 F HA 0.001 4.528 4.527 -0.000 0.000 0.294 177 F C -0.283 175.511 175.800 -0.010 0.000 1.107 177 F CA 0.943 58.946 58.000 0.006 0.000 1.234 177 F CB -0.743 38.272 39.000 0.025 0.000 1.002 177 F HN 0.088 nan 8.300 nan 0.000 0.472 178 P HA -0.174 nan 4.420 nan 0.000 0.217 178 P C 1.209 178.527 177.300 0.030 0.000 1.150 178 P CA 2.032 65.139 63.100 0.011 0.000 0.832 178 P CB -0.208 31.498 31.700 0.010 0.000 0.787 179 A N -0.069 122.792 122.820 0.069 0.000 1.933 179 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 179 A C 2.290 179.896 177.584 0.036 0.000 1.175 179 A CA 1.986 54.056 52.037 0.055 0.000 0.628 179 A CB -1.539 17.506 19.000 0.075 0.000 0.814 179 A HN 0.195 nan 8.150 nan 0.000 0.444 180 A N -0.581 122.275 122.820 0.059 0.000 1.929 180 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 180 A C 2.080 179.649 177.584 -0.025 0.000 1.176 180 A CA 1.539 53.580 52.037 0.007 0.000 0.628 180 A CB -0.550 18.468 19.000 0.030 0.000 0.816 180 A HN 0.673 nan 8.150 nan 0.000 0.444 181 L N -0.653 120.573 121.223 0.005 0.000 2.046 181 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 181 L C 2.326 179.167 176.870 -0.047 0.000 1.077 181 L CA 2.179 56.993 54.840 -0.043 0.000 0.747 181 L CB -0.650 41.347 42.059 -0.103 0.000 0.896 181 L HN 0.336 nan 8.230 nan 0.000 0.432 182 Q N -0.372 119.405 119.800 -0.038 0.000 2.050 182 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 182 Q C 2.366 178.337 176.000 -0.049 0.000 0.980 182 Q CA 2.098 57.880 55.803 -0.034 0.000 0.840 182 Q CB -0.453 28.274 28.738 -0.018 0.000 0.898 182 Q HN 0.580 nan 8.270 nan 0.000 0.424 183 L N -0.388 120.790 121.223 -0.076 0.000 2.013 183 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 183 L C 2.474 179.264 176.870 -0.134 0.000 1.073 183 L CA 1.144 55.898 54.840 -0.143 0.000 0.753 183 L CB -0.622 41.285 42.059 -0.254 0.000 0.890 183 L HN 0.048 nan 8.230 nan 0.000 0.432 184 V N -0.253 119.599 119.914 -0.103 0.000 2.307 184 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 184 V C 2.703 178.791 176.094 -0.009 0.000 1.045 184 V CA 1.720 63.998 62.300 -0.037 0.000 1.024 184 V CB -0.923 30.898 31.823 -0.003 0.000 0.651 184 V HN 0.479 nan 8.190 nan 0.000 0.449 185 A N 0.788 123.598 122.820 -0.016 0.000 1.978 185 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 185 A C 2.434 180.012 177.584 -0.010 0.000 1.170 185 A CA 2.218 54.251 52.037 -0.007 0.000 0.636 185 A CB -0.643 18.347 19.000 -0.015 0.000 0.810 185 A HN 0.698 nan 8.150 nan 0.000 0.448 186 S N -2.117 113.570 115.700 -0.021 0.000 2.562 186 S HA 0.357 4.827 4.470 -0.000 0.000 0.221 186 S C 1.453 176.042 174.600 -0.018 0.000 0.975 186 S CA 1.106 59.296 58.200 -0.017 0.000 0.918 186 S CB -0.280 62.909 63.200 -0.019 0.000 0.772 186 S HN 1.940 nan 8.310 nan 0.000 0.531 187 G N 0.375 109.160 108.800 -0.024 0.000 2.159 187 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 187 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 187 G C 0.731 175.605 174.900 -0.042 0.000 0.977 187 G CA 0.582 45.668 45.100 -0.022 0.000 0.652 187 G HN 0.516 nan 8.290 nan 0.000 0.531 188 T N -0.561 113.948 114.554 -0.075 0.000 2.821 188 T HA 0.203 4.553 4.350 -0.000 0.000 0.267 188 T C 1.174 175.741 174.700 -0.221 0.000 1.046 188 T CA 1.459 63.496 62.100 -0.105 0.000 1.139 188 T CB 0.249 69.047 68.868 -0.115 0.000 0.871 188 T HN 0.360 nan 8.240 nan 0.000 0.454 189 V N 1.582 121.318 119.914 -0.297 0.000 2.513 189 V HA 0.492 4.612 4.120 -0.000 0.000 0.299 189 V C -0.434 175.611 176.094 -0.081 0.000 1.035 189 V CA -0.718 61.360 62.300 -0.370 0.000 0.889 189 V CB 1.829 33.313 31.823 -0.564 0.000 0.988 189 V HN 0.306 nan 8.190 nan 0.000 0.440 190 Q N 2.359 122.148 119.800 -0.018 0.000 2.615 190 Q HA 0.619 4.959 4.340 -0.000 0.000 0.298 190 Q C -1.789 174.213 176.000 0.002 0.000 1.023 190 Q CA -1.039 54.779 55.803 0.025 0.000 0.768 190 Q CB 2.919 31.650 28.738 -0.012 0.000 1.500 190 Q HN 0.513 nan 8.270 nan 0.000 0.441 191 L N 1.035 122.174 121.223 -0.139 0.000 2.294 191 L HA 0.579 4.919 4.340 -0.000 0.000 0.283 191 L C -0.015 176.786 176.870 -0.116 0.000 1.015 191 L CA 0.126 54.841 54.840 -0.208 0.000 0.831 191 L CB 1.063 42.816 42.059 -0.509 0.000 1.217 191 L HN 0.716 nan 8.230 nan 0.000 0.420 192 G N 2.663 111.432 108.800 -0.052 0.000 2.653 192 G HA2 0.146 4.106 3.960 -0.000 0.000 0.265 192 G HA3 0.146 4.106 3.960 -0.000 0.000 0.265 192 G C 0.545 175.421 174.900 -0.041 0.000 1.237 192 G CA -0.303 44.778 45.100 -0.032 0.000 0.946 192 G HN 0.666 nan 8.290 nan 0.000 0.522 193 E N 0.726 120.909 120.200 -0.028 0.000 2.085 193 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 193 E C 2.293 178.879 176.600 -0.023 0.000 0.994 193 E CA 1.371 57.754 56.400 -0.029 0.000 0.801 193 E CB -0.187 29.501 29.700 -0.020 0.000 0.743 193 E HN 0.686 nan 8.360 nan 0.000 0.453 194 N N 0.132 118.824 118.700 -0.013 0.000 2.520 194 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 194 N C 1.372 176.877 175.510 -0.009 0.000 1.068 194 N CA 1.291 54.337 53.050 -0.007 0.000 0.911 194 N CB 0.115 38.604 38.487 0.003 0.000 0.961 194 N HN 0.239 nan 8.380 nan 0.000 0.446 195 G N -0.404 108.384 108.800 -0.020 0.000 2.194 195 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 195 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 195 G C -0.083 174.812 174.900 -0.007 0.000 0.987 195 G CA 0.077 45.162 45.100 -0.025 0.000 0.635 195 G HN 0.356 nan 8.290 nan 0.000 0.520 196 K N 0.454 120.862 120.400 0.013 0.000 2.098 196 K HA 0.593 4.913 4.320 -0.000 0.000 0.261 196 K C 0.648 177.287 176.600 0.065 0.000 0.987 196 K CA -0.926 55.388 56.287 0.046 0.000 0.916 196 K CB 1.889 34.419 32.500 0.051 0.000 1.039 196 K HN 0.358 nan 8.250 nan 0.000 0.455 197 I N 1.313 121.956 120.570 0.122 0.000 2.779 197 I HA 0.018 4.188 4.170 -0.000 0.000 0.285 197 I C -0.245 175.981 176.117 0.182 0.000 1.134 197 I CA -0.073 61.329 61.300 0.171 0.000 1.398 197 I CB 0.495 38.651 38.000 0.259 0.000 1.404 197 I HN 0.742 nan 8.210 nan 0.000 0.587 198 C N 4.775 124.181 119.300 0.177 0.000 2.811 198 C HA 0.547 5.007 4.460 -0.000 0.000 0.352 198 C C -1.411 173.709 174.990 0.215 0.000 1.098 198 C CA -0.963 58.183 59.018 0.214 0.000 1.295 198 C CB 0.044 27.857 27.740 0.122 0.000 1.758 198 C HN 0.817 nan 8.230 nan 0.000 0.488 199 W N 2.933 124.263 121.300 0.049 0.000 2.390 199 W HA 0.627 5.287 4.660 -0.000 0.000 0.312 199 W C 0.453 176.993 176.519 0.035 0.000 1.123 199 W CA -0.238 57.135 57.345 0.046 0.000 1.202 199 W CB 1.455 30.938 29.460 0.040 0.000 1.251 199 W HN 0.824 nan 8.180 nan 0.000 0.511 200 V N 0.000 120.031 119.914 0.194 0.000 2.409 200 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 200 V CA 0.000 62.377 62.300 0.129 0.000 1.235 200 V CB 0.000 31.862 31.823 0.065 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556