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 1xpo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLTELKNTP VSELITLGEN MGLENLARMR KQDIIFAILK QHAKSGEDIF DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENXXNK ILFENLTPLH ANSRLRMXXX DATA SEQUENCE XGSTEDLTAR VLDLASPIGR GQRGLIVAPP KAGKTMLLQN IAQSIAYNHP DATA SEQUENCE DCVLMVLLID ERPEEVTEMQ RLVKGEVVAS TFDEPASRHV QVAEMVIEKA DATA SEQUENCE KRLVEHKKDV IILLDSITRL ARAYNTVVPA XXXVLTGGVD ANALHRPKRF DATA SEQUENCE FGAARNVEEG GSLTIIATAL IDTGSKMDEV IYEEFKGTGN MELHLSRKIA DATA SEQUENCE EKRVFPAIDY NRSGTRKEEL LTTQEELQKM WILRKIIHPM GEIDAMEFLI DATA SEQUENCE NKLAMTKTND DFFEMMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.127 0.000 0.988 1 M CB 0.000 32.465 32.600 -0.224 0.000 1.302 2 N N 1.188 119.851 118.700 -0.061 0.000 2.427 2 N HA 0.282 5.028 4.740 0.010 0.000 0.269 2 N C 0.214 175.701 175.510 -0.040 0.000 1.235 2 N CA -0.193 52.834 53.050 -0.040 0.000 0.934 2 N CB 0.958 39.417 38.487 -0.046 0.000 1.121 2 N HN 0.685 nan 8.380 nan 0.000 0.480 3 L N 3.574 124.786 121.223 -0.018 0.000 2.072 3 L HA -0.080 4.266 4.340 0.010 0.000 0.205 3 L C 2.169 179.029 176.870 -0.016 0.000 1.079 3 L CA 1.725 56.549 54.840 -0.027 0.000 0.752 3 L CB -0.782 41.274 42.059 -0.006 0.000 0.906 3 L HN 0.792 nan 8.230 nan 0.000 0.436 4 T N -4.090 110.461 114.554 -0.006 0.000 3.007 4 T HA -0.127 4.229 4.350 0.010 0.000 0.270 4 T C 1.513 176.206 174.700 -0.012 0.000 1.107 4 T CA 0.955 63.052 62.100 -0.006 0.000 1.118 4 T CB -0.375 68.493 68.868 0.000 0.000 0.889 4 T HN 0.205 nan 8.240 nan 0.000 0.506 5 E N 0.351 120.540 120.200 -0.018 0.000 2.416 5 E HA 0.284 4.640 4.350 0.010 0.000 0.189 5 E C 0.973 177.564 176.600 -0.015 0.000 1.091 5 E CA 0.124 56.513 56.400 -0.018 0.000 0.889 5 E CB -0.405 29.281 29.700 -0.022 0.000 1.015 5 E HN 0.616 nan 8.360 nan 0.000 0.479 6 L N -1.211 120.003 121.223 -0.014 0.000 3.174 6 L HA 0.221 4.567 4.340 0.010 0.000 0.283 6 L C 1.469 178.338 176.870 -0.001 0.000 1.187 6 L CA -0.134 54.702 54.840 -0.008 0.000 1.018 6 L CB 0.331 42.382 42.059 -0.014 0.000 1.433 6 L HN -0.120 nan 8.230 nan 0.000 0.593 7 K N -0.093 120.303 120.400 -0.006 0.000 2.273 7 K HA 0.271 4.597 4.320 0.010 0.000 0.206 7 K C 0.925 177.517 176.600 -0.013 0.000 1.072 7 K CA 0.543 56.825 56.287 -0.008 0.000 0.953 7 K CB 0.055 32.548 32.500 -0.012 0.000 1.043 7 K HN 0.062 nan 8.250 nan 0.000 0.477 8 N N 1.886 120.578 118.700 -0.013 0.000 2.270 8 N HA 0.004 4.750 4.740 0.010 0.000 0.198 8 N C -0.155 175.349 175.510 -0.010 0.000 1.117 8 N CA 0.219 53.261 53.050 -0.013 0.000 0.845 8 N CB 0.640 39.119 38.487 -0.013 0.000 0.980 8 N HN 0.287 nan 8.380 nan 0.000 0.486 9 T N -0.849 113.700 114.554 -0.008 0.000 2.902 9 T HA 0.490 4.846 4.350 0.010 0.000 0.283 9 T C -2.759 171.938 174.700 -0.004 0.000 1.009 9 T CA -2.038 60.058 62.100 -0.006 0.000 1.051 9 T CB 1.946 70.811 68.868 -0.006 0.000 0.999 9 T HN -0.188 nan 8.240 nan 0.000 0.474 10 P HA 0.100 nan 4.420 nan 0.000 0.268 10 P C 1.111 178.411 177.300 0.000 0.000 1.208 10 P CA -0.465 62.633 63.100 -0.002 0.000 0.777 10 P CB 0.380 32.078 31.700 -0.002 0.000 0.875 11 V N 1.007 120.921 119.914 0.001 0.000 2.626 11 V HA -0.179 3.947 4.120 0.010 0.000 0.252 11 V C 1.991 178.088 176.094 0.005 0.000 1.067 11 V CA 2.076 64.378 62.300 0.004 0.000 1.081 11 V CB -1.195 30.630 31.823 0.004 0.000 0.686 11 V HN 0.540 nan 8.190 nan 0.000 0.468 12 S N -0.008 115.694 115.700 0.002 0.000 2.402 12 S HA -0.133 4.343 4.470 0.010 0.000 0.229 12 S C 1.704 176.306 174.600 0.003 0.000 1.021 12 S CA 1.047 59.249 58.200 0.003 0.000 0.974 12 S CB -0.183 63.017 63.200 0.001 0.000 0.800 12 S HN 0.575 nan 8.310 nan 0.000 0.484 13 E N 0.249 120.450 120.200 0.002 0.000 2.437 13 E HA 0.296 4.652 4.350 0.010 0.000 0.189 13 E C 1.020 177.623 176.600 0.005 0.000 1.054 13 E CA 0.056 56.458 56.400 0.003 0.000 0.874 13 E CB 0.127 29.828 29.700 0.001 0.000 1.011 13 E HN 0.407 nan 8.360 nan 0.000 0.474 14 L N -0.574 120.653 121.223 0.007 0.000 2.803 14 L HA 0.214 4.561 4.340 0.010 0.000 0.246 14 L C 1.706 178.584 176.870 0.013 0.000 1.100 14 L CA 0.141 54.987 54.840 0.010 0.000 0.919 14 L CB 0.057 42.123 42.059 0.011 0.000 1.285 14 L HN 0.168 nan 8.230 nan 0.000 0.522 15 I N -3.000 117.577 120.570 0.012 0.000 2.493 15 I HA -0.111 4.066 4.170 0.010 0.000 0.254 15 I C 2.061 178.185 176.117 0.012 0.000 1.160 15 I CA 1.197 62.505 61.300 0.013 0.000 1.445 15 I CB -0.730 37.276 38.000 0.011 0.000 1.086 15 I HN 0.004 nan 8.210 nan 0.000 0.433 16 T N 1.606 116.165 114.554 0.010 0.000 2.809 16 T HA 0.029 4.385 4.350 0.010 0.000 0.260 16 T C 1.943 176.649 174.700 0.010 0.000 1.039 16 T CA 1.158 63.263 62.100 0.008 0.000 1.141 16 T CB -0.300 68.572 68.868 0.006 0.000 0.869 16 T HN 0.312 nan 8.240 nan 0.000 0.437 17 L N 0.784 122.014 121.223 0.012 0.000 2.127 17 L HA -0.062 4.285 4.340 0.010 0.000 0.211 17 L C 2.616 179.497 176.870 0.018 0.000 1.089 17 L CA 1.343 56.193 54.840 0.015 0.000 0.757 17 L CB -0.573 41.497 42.059 0.018 0.000 0.899 17 L HN 0.384 nan 8.230 nan 0.000 0.434 18 G N -1.178 107.633 108.800 0.018 0.000 2.402 18 G HA2 -0.221 3.746 3.960 0.010 0.000 0.216 18 G HA3 -0.221 3.746 3.960 0.010 0.000 0.216 18 G C 1.360 176.269 174.900 0.014 0.000 1.162 18 G CA 0.542 45.654 45.100 0.020 0.000 0.777 18 G HN 0.428 nan 8.290 nan 0.000 0.539 19 E N 0.794 121.001 120.200 0.012 0.000 2.106 19 E HA -0.076 4.281 4.350 0.010 0.000 0.192 19 E C 1.322 177.925 176.600 0.005 0.000 0.984 19 E CA 0.610 57.015 56.400 0.008 0.000 0.806 19 E CB -0.030 29.675 29.700 0.007 0.000 0.750 19 E HN 0.249 nan 8.360 nan 0.000 0.458 20 N N -0.103 118.600 118.700 0.006 0.000 2.471 20 N HA 0.005 4.752 4.740 0.010 0.000 0.205 20 N C 0.741 176.252 175.510 0.000 0.000 1.251 20 N CA 0.599 53.650 53.050 0.003 0.000 0.843 20 N CB 0.308 38.798 38.487 0.004 0.000 1.044 20 N HN 0.194 nan 8.380 nan 0.000 0.461 21 M N -2.006 117.595 119.600 0.001 0.000 2.163 21 M HA 0.204 4.690 4.480 0.010 0.000 0.356 21 M C -0.002 176.296 176.300 -0.005 0.000 0.863 21 M CA 0.116 55.414 55.300 -0.004 0.000 1.113 21 M CB 1.121 33.722 32.600 0.002 0.000 2.038 21 M HN 0.109 nan 8.290 nan 0.000 0.691 22 G N 2.142 110.941 108.800 -0.001 0.000 2.309 22 G HA2 -0.080 3.887 3.960 0.010 0.000 0.183 22 G HA3 -0.080 3.887 3.960 0.010 0.000 0.183 22 G C -0.814 174.088 174.900 0.003 0.000 1.063 22 G CA -0.398 44.702 45.100 -0.001 0.000 0.768 22 G HN 0.367 nan 8.290 nan 0.000 0.490 23 L N -0.431 120.796 121.223 0.006 0.000 2.457 23 L HA 0.645 4.992 4.340 0.010 0.000 0.266 23 L C 0.421 177.299 176.870 0.012 0.000 0.979 23 L CA -0.781 54.066 54.840 0.011 0.000 0.857 23 L CB 1.939 44.008 42.059 0.016 0.000 1.213 23 L HN 0.124 nan 8.230 nan 0.000 0.418 24 E N 1.085 121.292 120.200 0.011 0.000 2.603 24 E HA 0.156 4.512 4.350 0.010 0.000 0.211 24 E C 0.455 177.062 176.600 0.012 0.000 0.995 24 E CA 0.253 56.659 56.400 0.010 0.000 0.990 24 E CB 0.402 30.106 29.700 0.007 0.000 1.036 24 E HN 0.465 nan 8.360 nan 0.000 0.475 25 N N 0.361 119.070 118.700 0.016 0.000 2.268 25 N HA 0.086 4.833 4.740 0.010 0.000 0.204 25 N C 0.498 176.021 175.510 0.023 0.000 1.124 25 N CA 0.172 53.232 53.050 0.017 0.000 0.838 25 N CB 0.614 39.112 38.487 0.019 0.000 0.994 25 N HN 0.282 nan 8.380 nan 0.000 0.489 26 L N -0.024 121.213 121.223 0.023 0.000 2.653 26 L HA 0.306 4.652 4.340 0.010 0.000 0.231 26 L C 2.047 178.929 176.870 0.020 0.000 1.153 26 L CA -0.169 54.687 54.840 0.028 0.000 0.933 26 L CB -0.096 41.982 42.059 0.032 0.000 1.175 26 L HN -0.009 nan 8.230 nan 0.000 0.473 27 A N 0.725 123.554 122.820 0.015 0.000 1.873 27 A HA -0.045 4.282 4.320 0.010 0.000 0.215 27 A C 1.525 179.115 177.584 0.009 0.000 1.186 27 A CA 1.093 53.136 52.037 0.011 0.000 0.616 27 A CB -0.072 18.933 19.000 0.008 0.000 0.823 27 A HN 0.389 nan 8.150 nan 0.000 0.442 28 R N -0.227 120.278 120.500 0.009 0.000 2.477 28 R HA 0.516 4.862 4.340 0.010 0.000 0.285 28 R C -0.885 175.419 176.300 0.007 0.000 1.415 28 R CA 0.031 56.135 56.100 0.006 0.000 1.446 28 R CB 0.540 30.842 30.300 0.003 0.000 1.110 28 R HN 0.745 nan 8.270 nan 0.000 0.590 29 M N -1.834 117.772 119.600 0.010 0.000 2.880 29 M HA 0.499 4.986 4.480 0.010 0.000 0.269 29 M C -1.013 175.293 176.300 0.011 0.000 1.248 29 M CA -1.237 54.070 55.300 0.011 0.000 0.821 29 M CB 1.572 34.185 32.600 0.021 0.000 1.650 29 M HN -0.042 nan 8.290 nan 0.000 0.479 30 R N 1.079 121.585 120.500 0.009 0.000 2.694 30 R HA 0.175 4.521 4.340 0.010 0.000 0.268 30 R C 0.799 177.111 176.300 0.020 0.000 1.061 30 R CA -0.281 55.824 56.100 0.007 0.000 1.133 30 R CB 0.601 30.900 30.300 -0.001 0.000 1.020 30 R HN 0.753 nan 8.270 nan 0.000 0.475 31 K N 1.537 121.947 120.400 0.015 0.000 2.063 31 K HA -0.207 4.120 4.320 0.010 0.000 0.208 31 K C 1.507 178.130 176.600 0.039 0.000 1.048 31 K CA 1.489 57.789 56.287 0.022 0.000 0.928 31 K CB 0.255 32.762 32.500 0.011 0.000 0.713 31 K HN 0.454 nan 8.250 nan 0.000 0.442 32 Q N 0.409 120.231 119.800 0.037 0.000 2.230 32 Q HA -0.133 4.213 4.340 0.010 0.000 0.202 32 Q C 1.340 177.397 176.000 0.094 0.000 0.963 32 Q CA 1.264 57.103 55.803 0.059 0.000 0.866 32 Q CB -0.077 28.683 28.738 0.036 0.000 0.931 32 Q HN 0.404 nan 8.270 nan 0.000 0.452 33 D N 0.517 120.959 120.400 0.071 0.000 2.183 33 D HA 0.001 4.647 4.640 0.010 0.000 0.203 33 D C 1.788 178.180 176.300 0.153 0.000 0.969 33 D CA 0.437 54.493 54.000 0.094 0.000 0.842 33 D CB 0.044 40.869 40.800 0.042 0.000 0.957 33 D HN 0.173 nan 8.370 nan 0.000 0.484 34 I N 0.563 121.199 120.570 0.110 0.000 2.394 34 I HA -0.195 3.981 4.170 0.010 0.000 0.251 34 I C 1.662 177.856 176.117 0.129 0.000 1.136 34 I CA 0.389 61.751 61.300 0.103 0.000 1.425 34 I CB -0.106 37.932 38.000 0.063 0.000 1.079 34 I HN 0.063 nan 8.210 nan 0.000 0.425 35 I N 0.274 120.930 120.570 0.144 0.000 2.335 35 I HA -0.293 3.883 4.170 0.010 0.000 0.251 35 I C 2.397 178.674 176.117 0.266 0.000 1.129 35 I CA 1.702 63.093 61.300 0.152 0.000 1.402 35 I CB -1.400 36.685 38.000 0.142 0.000 1.069 35 I HN 0.208 nan 8.210 nan 0.000 0.424 36 F N 1.417 121.480 119.950 0.189 0.000 2.604 36 F HA 0.029 4.564 4.527 0.013 0.000 0.298 36 F C 2.124 178.058 175.800 0.222 0.000 1.131 36 F CA 0.863 59.025 58.000 0.271 0.000 1.457 36 F CB -0.002 39.068 39.000 0.117 0.000 1.095 36 F HN 0.026 nan 8.300 nan 0.000 0.574 37 A N -0.578 122.324 122.820 0.136 0.000 2.013 37 A HA 0.158 4.484 4.320 0.010 0.000 0.204 37 A C 1.929 179.530 177.584 0.028 0.000 1.262 37 A CA 0.224 52.283 52.037 0.037 0.000 0.800 37 A CB -0.759 18.284 19.000 0.072 0.000 0.909 37 A HN 0.321 nan 8.150 nan 0.000 0.472 38 I N -0.552 120.045 120.570 0.046 0.000 3.083 38 I HA -0.018 4.158 4.170 0.010 0.000 0.273 38 I C 1.627 177.751 176.117 0.012 0.000 1.297 38 I CA 0.760 62.078 61.300 0.030 0.000 1.452 38 I CB 0.160 38.177 38.000 0.028 0.000 1.078 38 I HN 0.360 nan 8.210 nan 0.000 0.484 39 L N -0.562 120.649 121.223 -0.019 0.000 2.609 39 L HA 0.080 4.426 4.340 0.010 0.000 0.230 39 L C 1.886 178.767 176.870 0.017 0.000 1.064 39 L CA 0.138 54.913 54.840 -0.108 0.000 0.873 39 L CB 0.051 41.808 42.059 -0.504 0.000 1.139 39 L HN -0.069 nan 8.230 nan 0.000 0.490 40 K N -0.198 120.225 120.400 0.039 0.000 2.574 40 K HA -0.081 4.245 4.320 0.010 0.000 0.193 40 K C 1.594 178.192 176.600 -0.003 0.000 1.035 40 K CA 0.922 57.202 56.287 -0.012 0.000 0.982 40 K CB 0.203 32.578 32.500 -0.207 0.000 0.795 40 K HN 0.230 nan 8.250 nan 0.000 0.491 41 Q N -1.725 118.087 119.800 0.020 0.000 2.280 41 Q HA 0.035 4.381 4.340 0.010 0.000 0.244 41 Q C 0.582 176.592 176.000 0.018 0.000 0.847 41 Q CA 0.250 56.059 55.803 0.010 0.000 0.945 41 Q CB 0.528 29.267 28.738 0.001 0.000 1.115 41 Q HN 0.374 nan 8.270 nan 0.000 0.513 42 H N 0.416 119.469 119.070 -0.028 0.000 2.592 42 H HA 0.319 4.881 4.556 0.010 0.000 0.291 42 H C 0.823 176.142 175.328 -0.016 0.000 1.052 42 H CA 0.326 56.357 56.048 -0.027 0.000 1.175 42 H CB 0.341 30.075 29.762 -0.047 0.000 1.378 42 H HN 0.162 nan 8.280 nan 0.000 0.576 43 A N -0.033 122.839 122.820 0.086 0.000 2.178 43 A HA 0.016 4.342 4.320 0.010 0.000 0.211 43 A C 2.221 179.826 177.584 0.034 0.000 1.157 43 A CA 0.156 52.237 52.037 0.074 0.000 0.780 43 A CB 0.127 19.163 19.000 0.060 0.000 0.828 43 A HN 0.189 nan 8.150 nan 0.000 0.476 44 K N 0.281 120.674 120.400 -0.011 0.000 2.217 44 K HA 0.046 4.372 4.320 0.010 0.000 0.202 44 K C 1.341 177.926 176.600 -0.026 0.000 1.051 44 K CA 0.704 56.974 56.287 -0.029 0.000 0.952 44 K CB -0.060 32.405 32.500 -0.058 0.000 0.736 44 K HN 0.356 nan 8.250 nan 0.000 0.453 45 S N -0.842 114.840 115.700 -0.030 0.000 2.641 45 S HA 0.419 4.895 4.470 0.010 0.000 0.261 45 S C 0.793 175.430 174.600 0.061 0.000 1.257 45 S CA -0.486 57.719 58.200 0.010 0.000 0.983 45 S CB 0.685 63.900 63.200 0.025 0.000 0.990 45 S HN 0.308 nan 8.310 nan 0.000 0.572 46 G N -0.260 108.583 108.800 0.072 0.000 3.022 46 G HA2 0.295 4.262 3.960 0.010 0.000 0.157 46 G HA3 0.295 4.262 3.960 0.010 0.000 0.157 46 G C -0.737 174.207 174.900 0.074 0.000 1.468 46 G CA -0.439 44.699 45.100 0.063 0.000 1.058 46 G HN 0.736 nan 8.290 nan 0.000 0.581 47 E N 0.504 120.742 120.200 0.064 0.000 2.467 47 E HA 0.097 4.454 4.350 0.010 0.000 0.321 47 E C -0.327 176.350 176.600 0.127 0.000 1.388 47 E CA -0.008 56.421 56.400 0.049 0.000 1.508 47 E CB 0.331 30.050 29.700 0.033 0.000 1.250 47 E HN 0.412 nan 8.360 nan 0.000 0.500 48 D N 0.142 120.633 120.400 0.151 0.000 2.441 48 D HA 0.025 4.671 4.640 0.010 0.000 0.210 48 D C -0.058 176.402 176.300 0.267 0.000 1.102 48 D CA -0.184 53.968 54.000 0.255 0.000 0.840 48 D CB 0.455 41.381 40.800 0.210 0.000 0.990 48 D HN 0.201 nan 8.370 nan 0.000 0.505 49 I N 0.455 121.061 120.570 0.059 0.000 2.581 49 I HA 0.266 4.443 4.170 0.010 0.000 0.285 49 I C -0.753 175.270 176.117 -0.157 0.000 1.129 49 I CA 0.066 61.337 61.300 -0.049 0.000 1.397 49 I CB -0.316 37.629 38.000 -0.091 0.000 1.399 49 I HN -0.234 nan 8.210 nan 0.000 0.537 50 F N 4.017 123.916 119.950 -0.085 0.000 2.556 50 F HA 0.833 5.367 4.527 0.011 0.000 0.314 50 F C 0.650 176.416 175.800 -0.055 0.000 1.106 50 F CA -0.457 57.512 58.000 -0.052 0.000 0.911 50 F CB 2.333 41.308 39.000 -0.043 0.000 1.190 50 F HN 0.709 nan 8.300 nan 0.000 0.448 51 G N 1.061 109.927 108.800 0.111 0.000 2.949 51 G HA2 0.595 4.561 3.960 0.010 0.000 0.285 51 G HA3 0.595 4.561 3.960 0.010 0.000 0.285 51 G C -2.027 172.919 174.900 0.077 0.000 1.395 51 G CA -0.357 44.784 45.100 0.068 0.000 0.901 51 G HN 0.519 nan 8.290 nan 0.000 0.519 52 D N -2.337 118.100 120.400 0.063 0.000 2.921 52 D HA 0.605 5.251 4.640 0.010 0.000 0.329 52 D C -0.007 176.329 176.300 0.061 0.000 1.293 52 D CA 0.718 54.753 54.000 0.059 0.000 0.964 52 D CB 2.004 42.842 40.800 0.063 0.000 1.435 52 D HN 1.468 nan 8.370 nan 0.000 0.548 53 G N -0.680 108.158 108.800 0.064 0.000 2.354 53 G HA2 0.191 4.157 3.960 0.010 0.000 0.582 53 G HA3 0.191 4.157 3.960 0.010 0.000 0.582 53 G C -1.773 173.185 174.900 0.097 0.000 1.316 53 G CA -0.321 44.832 45.100 0.089 0.000 0.995 53 G HN 0.442 nan 8.290 nan 0.000 0.573 54 V N 0.523 120.534 119.914 0.161 0.000 2.495 54 V HA 0.634 4.760 4.120 0.010 0.000 0.298 54 V C 0.514 176.662 176.094 0.090 0.000 1.031 54 V CA -0.744 61.633 62.300 0.129 0.000 0.871 54 V CB 1.482 33.433 31.823 0.213 0.000 0.988 54 V HN 0.944 nan 8.190 nan 0.000 0.432 55 L N 3.837 125.075 121.223 0.026 0.000 2.456 55 L HA 0.343 4.689 4.340 0.010 0.000 0.272 55 L C 0.282 177.156 176.870 0.006 0.000 1.189 55 L CA 0.932 55.778 54.840 0.010 0.000 0.846 55 L CB 0.523 42.568 42.059 -0.024 0.000 1.111 55 L HN 0.869 nan 8.230 nan 0.000 0.475 56 E N 4.923 125.133 120.200 0.017 0.000 2.528 56 E HA 0.286 4.642 4.350 0.010 0.000 0.277 56 E C -1.284 175.308 176.600 -0.013 0.000 0.980 56 E CA -0.420 55.987 56.400 0.012 0.000 0.796 56 E CB 0.689 30.420 29.700 0.052 0.000 1.427 56 E HN 0.576 nan 8.360 nan 0.000 0.394 57 I N 5.326 125.863 120.570 -0.055 0.000 2.471 57 I HA 0.161 4.337 4.170 0.010 0.000 0.286 57 I C 0.266 176.305 176.117 -0.130 0.000 1.079 57 I CA -0.139 61.092 61.300 -0.115 0.000 1.398 57 I CB 0.488 38.421 38.000 -0.111 0.000 1.403 57 I HN 0.415 nan 8.210 nan 0.000 0.530 58 L N 5.972 127.058 121.223 -0.228 0.000 2.431 58 L HA 0.276 4.622 4.340 0.010 0.000 0.260 58 L C 0.609 177.288 176.870 -0.319 0.000 1.098 58 L CA -0.797 53.901 54.840 -0.238 0.000 0.800 58 L CB 0.457 42.378 42.059 -0.230 0.000 1.210 58 L HN 0.523 nan 8.230 nan 0.000 0.465 59 Q N 1.649 121.325 119.800 -0.207 0.000 2.828 59 Q HA -0.035 4.311 4.340 0.010 0.000 0.234 59 Q C -0.862 175.007 176.000 -0.219 0.000 1.348 59 Q CA 0.324 56.032 55.803 -0.158 0.000 0.878 59 Q CB 0.005 28.703 28.738 -0.067 0.000 1.721 59 Q HN 0.498 nan 8.270 nan 0.000 0.550 60 D N -1.287 118.911 120.400 -0.337 0.000 1.765 60 D HA 0.050 4.696 4.640 0.010 0.000 0.706 60 D C 1.027 177.197 176.300 -0.217 0.000 0.679 60 D CA 0.861 54.678 54.000 -0.306 0.000 1.216 60 D CB 0.401 40.830 40.800 -0.619 0.000 1.313 60 D HN 0.457 nan 8.370 nan 0.000 0.436 61 G N 1.144 109.757 108.800 -0.312 0.000 2.339 61 G HA2 -0.196 3.770 3.960 0.010 0.000 0.209 61 G HA3 -0.196 3.770 3.960 0.010 0.000 0.209 61 G C 0.232 175.048 174.900 -0.140 0.000 1.015 61 G CA 0.013 45.026 45.100 -0.147 0.000 0.635 61 G HN 0.296 nan 8.290 nan 0.000 0.499 62 F N 1.761 121.658 119.950 -0.088 0.000 2.389 62 F HA 0.793 5.324 4.527 0.008 0.000 0.337 62 F C 0.723 176.363 175.800 -0.268 0.000 1.112 62 F CA -0.607 57.273 58.000 -0.200 0.000 1.192 62 F CB 1.020 39.960 39.000 -0.100 0.000 1.185 62 F HN 0.421 nan 8.300 nan 0.000 0.552 63 G N 1.285 109.914 108.800 -0.285 0.000 3.176 63 G HA2 0.743 4.709 3.960 0.010 0.000 0.272 63 G HA3 0.743 4.709 3.960 0.010 0.000 0.272 63 G C -2.083 172.475 174.900 -0.569 0.000 1.349 63 G CA -0.929 43.991 45.100 -0.300 0.000 0.953 63 G HN 0.588 nan 8.290 nan 0.000 0.559 64 F N -2.104 117.834 119.950 -0.020 0.000 2.754 64 F HA 0.694 5.226 4.527 0.009 0.000 0.320 64 F C -0.838 174.960 175.800 -0.002 0.000 1.156 64 F CA -0.648 57.338 58.000 -0.023 0.000 0.950 64 F CB 1.944 40.919 39.000 -0.041 0.000 1.388 64 F HN 0.274 nan 8.300 nan 0.000 0.485 65 L N 2.332 123.720 121.223 0.275 0.000 2.365 65 L HA 0.693 5.040 4.340 0.010 0.000 0.273 65 L C -0.935 176.039 176.870 0.174 0.000 1.000 65 L CA -0.509 54.438 54.840 0.179 0.000 0.819 65 L CB 1.696 43.839 42.059 0.139 0.000 1.284 65 L HN 0.397 nan 8.230 nan 0.000 0.418 66 R N 1.616 122.231 120.500 0.192 0.000 2.686 66 R HA 0.608 4.955 4.340 0.010 0.000 0.283 66 R C -0.895 175.472 176.300 0.111 0.000 0.978 66 R CA -0.706 55.499 56.100 0.175 0.000 0.897 66 R CB 1.782 32.260 30.300 0.296 0.000 1.192 66 R HN 0.530 nan 8.270 nan 0.000 0.457 67 S N 0.276 115.951 115.700 -0.042 0.000 2.654 67 S HA 0.455 4.931 4.470 0.010 0.000 0.283 67 S C 0.988 175.346 174.600 -0.402 0.000 1.180 67 S CA -0.085 58.040 58.200 -0.125 0.000 1.021 67 S CB 1.388 64.557 63.200 -0.052 0.000 1.018 67 S HN 0.673 nan 8.310 nan 0.000 0.532 68 A N 2.217 124.817 122.820 -0.366 0.000 2.239 68 A HA -0.006 4.320 4.320 0.010 0.000 0.209 68 A C 1.658 179.086 177.584 -0.261 0.000 1.171 68 A CA 1.198 52.967 52.037 -0.447 0.000 0.768 68 A CB -0.621 18.281 19.000 -0.164 0.000 0.790 68 A HN 0.928 nan 8.150 nan 0.000 0.478 69 D N 0.454 120.741 120.400 -0.188 0.000 2.103 69 D HA -0.146 4.500 4.640 0.010 0.000 0.199 69 D C 1.647 177.883 176.300 -0.107 0.000 0.978 69 D CA 1.726 55.661 54.000 -0.109 0.000 0.829 69 D CB -0.774 39.985 40.800 -0.068 0.000 0.981 69 D HN 0.464 nan 8.370 nan 0.000 0.464 70 S N -1.194 114.428 115.700 -0.129 0.000 2.577 70 S HA 0.232 4.709 4.470 0.010 0.000 0.219 70 S C 0.325 174.865 174.600 -0.101 0.000 0.962 70 S CA 0.013 58.159 58.200 -0.090 0.000 0.921 70 S CB -0.132 63.032 63.200 -0.060 0.000 0.789 70 S HN 0.166 nan 8.310 nan 0.000 0.497 71 S N 0.993 116.584 115.700 -0.181 0.000 3.783 71 S HA -0.195 4.282 4.470 0.010 0.000 0.360 71 S C -0.270 174.329 174.600 -0.000 0.000 1.006 71 S CA 0.528 58.653 58.200 -0.126 0.000 1.115 71 S CB -2.574 60.627 63.200 0.002 0.000 0.893 71 S HN 0.837 nan 8.310 nan 0.000 0.475 72 Y N -3.786 116.524 120.300 0.017 0.000 3.491 72 Y HA -0.237 4.319 4.550 0.010 0.000 0.215 72 Y C 0.438 176.339 175.900 0.001 0.000 1.219 72 Y CA 0.530 58.640 58.100 0.017 0.000 1.485 72 Y CB -1.679 36.797 38.460 0.026 0.000 1.450 72 Y HN 0.576 nan 8.280 nan 0.000 0.603 73 L N 1.104 122.364 121.223 0.062 0.000 2.281 73 L HA 0.706 5.053 4.340 0.010 0.000 0.285 73 L C 0.678 177.554 176.870 0.009 0.000 1.074 73 L CA -0.601 54.254 54.840 0.025 0.000 0.817 73 L CB 0.835 42.889 42.059 -0.009 0.000 1.168 73 L HN 0.239 nan 8.230 nan 0.000 0.434 74 A N 4.384 127.203 122.820 -0.002 0.000 2.505 74 A HA 0.561 4.888 4.320 0.010 0.000 0.271 74 A C 0.482 178.030 177.584 -0.061 0.000 1.112 74 A CA 0.623 52.634 52.037 -0.043 0.000 0.781 74 A CB -1.023 17.949 19.000 -0.047 0.000 1.059 74 A HN 0.993 nan 8.150 nan 0.000 0.508 75 G N 2.001 110.759 108.800 -0.069 0.000 2.708 75 G HA2 0.572 4.539 3.960 0.010 0.000 0.289 75 G HA3 0.572 4.539 3.960 0.010 0.000 0.289 75 G C -2.497 172.385 174.900 -0.031 0.000 1.416 75 G CA -1.050 44.020 45.100 -0.050 0.000 0.829 75 G HN 0.190 nan 8.290 nan 0.000 0.480 76 P HA -0.049 nan 4.420 nan 0.000 0.227 76 P C 1.074 178.483 177.300 0.181 0.000 1.145 76 P CA 1.280 64.349 63.100 -0.051 0.000 0.769 76 P CB 0.180 31.678 31.700 -0.337 0.000 0.769 77 D N -1.755 118.755 120.400 0.184 0.000 2.378 77 D HA -0.086 4.561 4.640 0.010 0.000 0.227 77 D C -0.160 176.303 176.300 0.272 0.000 1.012 77 D CA 0.266 54.433 54.000 0.278 0.000 0.905 77 D CB -0.669 40.232 40.800 0.168 0.000 0.895 77 D HN 0.111 nan 8.370 nan 0.000 0.532 78 D N 1.100 121.594 120.400 0.157 0.000 2.493 78 D HA 0.058 4.705 4.640 0.010 0.000 0.240 78 D C 0.420 176.901 176.300 0.303 0.000 1.142 78 D CA 0.217 54.224 54.000 0.011 0.000 0.872 78 D CB 1.223 41.520 40.800 -0.839 0.000 1.173 78 D HN 0.270 nan 8.370 nan 0.000 0.467 79 I N 3.239 124.018 120.570 0.349 0.000 2.307 79 I HA 0.041 4.217 4.170 0.010 0.000 0.287 79 I C 0.026 176.377 176.117 0.389 0.000 1.054 79 I CA -0.878 60.650 61.300 0.380 0.000 1.218 79 I CB 0.291 38.444 38.000 0.256 0.000 1.398 79 I HN 0.270 nan 8.210 nan 0.000 0.475 80 Y N 8.121 128.612 120.300 0.319 0.000 2.610 80 Y HA 0.300 4.856 4.550 0.009 0.000 0.332 80 Y C -0.007 175.889 175.900 -0.006 0.000 1.201 80 Y CA -0.371 57.778 58.100 0.081 0.000 1.465 80 Y CB 0.674 39.230 38.460 0.160 0.000 1.283 80 Y HN 0.321 nan 8.280 nan 0.000 0.563 81 V N 3.574 122.990 119.914 -0.831 0.000 2.513 81 V HA 0.619 4.745 4.120 0.010 0.000 0.299 81 V C -0.226 175.304 176.094 -0.939 0.000 1.035 81 V CA -0.671 61.255 62.300 -0.624 0.000 0.889 81 V CB 1.063 32.687 31.823 -0.332 0.000 0.988 81 V HN 0.881 nan 8.190 nan 0.000 0.440 82 S N 2.970 118.414 115.700 -0.427 0.000 2.545 82 S HA 0.446 4.922 4.470 0.010 0.000 0.275 82 S C -1.747 172.781 174.600 -0.119 0.000 1.299 82 S CA -1.124 56.957 58.200 -0.199 0.000 1.048 82 S CB 1.113 64.324 63.200 0.018 0.000 0.938 82 S HN 0.660 nan 8.310 nan 0.000 0.496 83 P HA -0.160 nan 4.420 nan 0.000 0.218 83 P C 1.674 178.970 177.300 -0.007 0.000 1.146 83 P CA 1.507 64.598 63.100 -0.015 0.000 0.813 83 P CB -0.152 31.571 31.700 0.038 0.000 0.778 84 S N -0.499 115.203 115.700 0.004 0.000 2.345 84 S HA -0.232 4.245 4.470 0.010 0.000 0.220 84 S C 2.040 176.646 174.600 0.010 0.000 1.031 84 S CA 0.972 59.176 58.200 0.006 0.000 0.996 84 S CB -1.434 61.775 63.200 0.015 0.000 0.882 84 S HN 0.176 nan 8.310 nan 0.000 0.445 85 Q N 0.313 120.131 119.800 0.030 0.000 2.234 85 Q HA -0.047 4.299 4.340 0.010 0.000 0.206 85 Q C 2.077 178.152 176.000 0.126 0.000 0.980 85 Q CA 1.244 57.106 55.803 0.099 0.000 0.869 85 Q CB -0.387 28.400 28.738 0.082 0.000 0.912 85 Q HN 0.556 nan 8.270 nan 0.000 0.436 86 I N 0.768 121.362 120.570 0.040 0.000 2.193 86 I HA -0.216 3.960 4.170 0.010 0.000 0.240 86 I C 1.762 177.899 176.117 0.035 0.000 1.084 86 I CA 1.377 62.696 61.300 0.032 0.000 1.365 86 I CB -0.926 37.062 38.000 -0.020 0.000 1.064 86 I HN 0.287 nan 8.210 nan 0.000 0.410 87 R N 2.630 123.131 120.500 0.001 0.000 2.823 87 R HA 0.120 4.467 4.340 0.010 0.000 0.250 87 R C 0.851 177.114 176.300 -0.062 0.000 1.332 87 R CA 0.036 56.122 56.100 -0.023 0.000 1.259 87 R CB -0.404 29.880 30.300 -0.027 0.000 1.225 87 R HN 0.478 nan 8.270 nan 0.000 0.545 88 R N -1.404 119.043 120.500 -0.089 0.000 2.504 88 R HA 0.179 4.526 4.340 0.010 0.000 0.396 88 R C -0.685 175.298 176.300 -0.528 0.000 0.896 88 R CA -0.379 55.552 56.100 -0.281 0.000 1.152 88 R CB 0.225 30.321 30.300 -0.339 0.000 1.681 88 R HN 0.195 nan 8.270 nan 0.000 0.537 89 F N 0.704 120.644 119.950 -0.017 0.000 2.960 89 F HA 0.313 4.846 4.527 0.010 0.000 0.345 89 F C -0.123 175.670 175.800 -0.010 0.000 1.147 89 F CA -0.831 57.162 58.000 -0.012 0.000 1.099 89 F CB 0.650 39.642 39.000 -0.012 0.000 1.219 89 F HN -0.078 nan 8.300 nan 0.000 0.525 90 N N 0.807 119.576 118.700 0.114 0.000 2.714 90 N HA -0.195 4.551 4.740 0.010 0.000 0.250 90 N C -0.865 174.687 175.510 0.070 0.000 1.117 90 N CA 1.143 54.233 53.050 0.066 0.000 0.719 90 N CB -1.732 36.786 38.487 0.052 0.000 1.081 90 N HN 0.252 nan 8.380 nan 0.000 0.557 91 L N -2.224 119.049 121.223 0.084 0.000 2.357 91 L HA 0.695 5.041 4.340 0.010 0.000 0.273 91 L C 0.719 177.603 176.870 0.022 0.000 1.080 91 L CA -0.394 54.477 54.840 0.052 0.000 0.803 91 L CB 1.004 43.088 42.059 0.042 0.000 1.174 91 L HN 0.005 nan 8.230 nan 0.000 0.443 92 R N -0.612 119.897 120.500 0.015 0.000 2.930 92 R HA 0.611 4.957 4.340 0.010 0.000 0.257 92 R C -0.511 175.786 176.300 -0.005 0.000 1.107 92 R CA -0.657 55.446 56.100 0.005 0.000 0.999 92 R CB 1.534 31.848 30.300 0.022 0.000 1.209 92 R HN 0.831 nan 8.270 nan 0.000 0.486 93 T N -0.950 113.599 114.554 -0.010 0.000 2.793 93 T HA 0.331 4.687 4.350 0.010 0.000 0.289 93 T C 0.892 175.578 174.700 -0.023 0.000 0.956 93 T CA 0.908 62.996 62.100 -0.020 0.000 1.177 93 T CB 0.321 69.176 68.868 -0.021 0.000 0.897 93 T HN 0.801 nan 8.240 nan 0.000 0.533 94 G N 3.548 112.325 108.800 -0.038 0.000 3.006 94 G HA2 -0.104 3.862 3.960 0.010 0.000 0.195 94 G HA3 -0.104 3.862 3.960 0.010 0.000 0.195 94 G C -0.242 174.622 174.900 -0.062 0.000 1.034 94 G CA -0.324 44.744 45.100 -0.053 0.000 0.807 94 G HN 0.721 nan 8.290 nan 0.000 0.469 95 D N 2.317 122.680 120.400 -0.062 0.000 2.414 95 D HA 0.419 5.065 4.640 0.010 0.000 0.242 95 D C 0.812 177.046 176.300 -0.111 0.000 1.129 95 D CA 1.179 55.116 54.000 -0.105 0.000 0.885 95 D CB 1.334 42.084 40.800 -0.084 0.000 1.198 95 D HN 0.392 nan 8.370 nan 0.000 0.437 96 T N 0.045 114.489 114.554 -0.183 0.000 2.794 96 T HA 0.372 4.728 4.350 0.010 0.000 0.304 96 T C 0.434 175.046 174.700 -0.146 0.000 0.973 96 T CA -0.970 61.040 62.100 -0.149 0.000 0.972 96 T CB 0.051 68.794 68.868 -0.209 0.000 0.952 96 T HN 0.104 nan 8.240 nan 0.000 0.509 97 I N 3.014 123.533 120.570 -0.084 0.000 2.428 97 I HA 0.405 4.581 4.170 0.010 0.000 0.289 97 I C 0.672 176.766 176.117 -0.038 0.000 1.019 97 I CA -0.476 60.774 61.300 -0.083 0.000 1.351 97 I CB 1.262 39.216 38.000 -0.076 0.000 1.412 97 I HN 0.734 nan 8.210 nan 0.000 0.513 98 S N 4.000 119.679 115.700 -0.034 0.000 2.312 98 S HA 0.688 5.164 4.470 0.010 0.000 0.173 98 S C -0.081 174.536 174.600 0.029 0.000 1.488 98 S CA -0.367 57.846 58.200 0.022 0.000 1.239 98 S CB 0.081 63.314 63.200 0.054 0.000 1.215 98 S HN 0.975 nan 8.310 nan 0.000 0.438 99 G N 2.289 111.083 108.800 -0.010 0.000 3.264 99 G HA2 0.555 4.521 3.960 0.010 0.000 0.168 99 G HA3 0.555 4.521 3.960 0.010 0.000 0.168 99 G C -1.266 173.516 174.900 -0.197 0.000 1.145 99 G CA -0.645 44.410 45.100 -0.075 0.000 0.855 99 G HN 0.487 nan 8.290 nan 0.000 0.629 100 K N 0.806 121.051 120.400 -0.257 0.000 2.207 100 K HA 0.478 4.804 4.320 0.010 0.000 0.255 100 K C -0.692 175.827 176.600 -0.136 0.000 0.941 100 K CA -0.597 55.487 56.287 -0.339 0.000 0.825 100 K CB 2.302 34.556 32.500 -0.410 0.000 1.119 100 K HN 0.465 nan 8.250 nan 0.000 0.430 101 I N 0.269 120.783 120.570 -0.093 0.000 2.378 101 I HA 0.427 4.603 4.170 0.010 0.000 0.291 101 I C -0.643 175.515 176.117 0.068 0.000 0.992 101 I CA -1.060 60.260 61.300 0.034 0.000 1.154 101 I CB 1.338 39.392 38.000 0.089 0.000 1.315 101 I HN 0.591 nan 8.210 nan 0.000 0.448 102 R N 5.513 126.084 120.500 0.119 0.000 2.265 102 R HA 0.683 5.029 4.340 0.010 0.000 0.319 102 R C -2.828 173.599 176.300 0.212 0.000 1.006 102 R CA -1.669 54.507 56.100 0.127 0.000 0.880 102 R CB 0.232 30.587 30.300 0.091 0.000 1.077 102 R HN 0.367 nan 8.270 nan 0.000 0.454 103 P HA 0.042 nan 4.420 nan 0.000 0.268 103 P C -2.238 175.126 177.300 0.107 0.000 1.208 103 P CA -0.905 62.366 63.100 0.284 0.000 0.777 103 P CB 0.057 31.890 31.700 0.223 0.000 0.875 104 P HA 0.139 nan 4.420 nan 0.000 0.273 104 P C -0.264 177.016 177.300 -0.034 0.000 1.250 104 P CA 0.203 63.275 63.100 -0.047 0.000 0.793 104 P CB 1.262 32.879 31.700 -0.138 0.000 1.011 105 K N -0.294 120.085 120.400 -0.035 0.000 4.260 105 K HA 0.260 4.586 4.320 0.010 0.000 0.295 105 K C -0.113 176.465 176.600 -0.037 0.000 1.029 105 K CA -0.394 55.876 56.287 -0.027 0.000 1.752 105 K CB 0.107 32.599 32.500 -0.013 0.000 3.226 105 K HN 0.351 nan 8.250 nan 0.000 0.891 106 E N 0.693 120.872 120.200 -0.034 0.000 2.133 106 E HA 0.275 4.631 4.350 0.010 0.000 0.274 106 E C 0.176 176.747 176.600 -0.048 0.000 0.930 106 E CA -0.064 56.313 56.400 -0.037 0.000 0.770 106 E CB 1.306 30.990 29.700 -0.027 0.000 1.104 106 E HN 0.783 nan 8.360 nan 0.000 0.403 107 G N 3.140 111.905 108.800 -0.058 0.000 2.179 107 G HA2 -0.240 3.727 3.960 0.010 0.000 0.260 107 G HA3 -0.240 3.727 3.960 0.010 0.000 0.260 107 G C 0.079 174.919 174.900 -0.100 0.000 0.977 107 G CA 0.179 45.235 45.100 -0.072 0.000 0.641 107 G HN 0.460 nan 8.290 nan 0.000 0.533 108 E N -0.397 119.743 120.200 -0.101 0.000 2.202 108 E HA 0.647 5.003 4.350 0.010 0.000 0.272 108 E C 0.579 177.081 176.600 -0.163 0.000 0.951 108 E CA -0.928 55.395 56.400 -0.127 0.000 0.813 108 E CB 1.911 31.556 29.700 -0.091 0.000 1.151 108 E HN 0.259 nan 8.360 nan 0.000 0.398 109 R N 1.260 121.596 120.500 -0.272 0.000 2.538 109 R HA 0.146 4.492 4.340 0.010 0.000 0.372 109 R C -0.862 175.020 176.300 -0.696 0.000 0.950 109 R CA -0.037 55.782 56.100 -0.468 0.000 1.168 109 R CB 0.641 30.520 30.300 -0.702 0.000 1.542 109 R HN 0.439 nan 8.270 nan 0.000 0.536 110 Y N -0.961 119.296 120.300 -0.071 0.000 2.553 110 Y HA 0.355 4.910 4.550 0.009 0.000 0.347 110 Y C -0.419 175.420 175.900 -0.102 0.000 1.019 110 Y CA -1.251 56.805 58.100 -0.073 0.000 1.032 110 Y CB 0.982 39.558 38.460 0.193 0.000 1.284 110 Y HN -0.148 nan 8.280 nan 0.000 0.466 111 F N 1.682 121.859 119.950 0.378 0.000 2.685 111 F HA 0.400 4.934 4.527 0.011 0.000 0.349 111 F C 1.010 176.956 175.800 0.243 0.000 1.294 111 F CA -0.729 57.410 58.000 0.232 0.000 1.201 111 F CB -0.951 38.150 39.000 0.168 0.000 1.615 111 F HN 0.504 nan 8.300 nan 0.000 0.674 112 A N 2.259 125.296 122.820 0.361 0.000 2.561 112 A HA 0.152 4.478 4.320 0.010 0.000 0.234 112 A C -0.024 177.699 177.584 0.232 0.000 1.055 112 A CA -0.531 51.714 52.037 0.347 0.000 0.756 112 A CB 0.077 19.281 19.000 0.340 0.000 0.986 112 A HN 0.627 nan 8.150 nan 0.000 0.505 113 L N 2.807 124.133 121.223 0.170 0.000 2.500 113 L HA 0.173 4.519 4.340 0.010 0.000 0.272 113 L C 0.903 177.813 176.870 0.065 0.000 1.149 113 L CA 0.154 55.045 54.840 0.085 0.000 0.897 113 L CB 0.485 42.563 42.059 0.032 0.000 1.178 113 L HN 0.809 nan 8.230 nan 0.000 0.473 114 L N 4.905 126.151 121.223 0.038 0.000 2.056 114 L HA 0.220 4.567 4.340 0.010 0.000 0.202 114 L C 0.275 177.156 176.870 0.018 0.000 1.086 114 L CA 1.289 56.147 54.840 0.029 0.000 0.758 114 L CB -0.055 42.008 42.059 0.006 0.000 0.912 114 L HN 0.622 nan 8.230 nan 0.000 0.446 115 K N -0.603 119.788 120.400 -0.016 0.000 2.507 115 K HA 0.473 4.800 4.320 0.010 0.000 0.252 115 K C -1.250 175.319 176.600 -0.051 0.000 0.943 115 K CA -0.701 55.580 56.287 -0.009 0.000 0.808 115 K CB 2.412 34.906 32.500 -0.010 0.000 1.142 115 K HN -0.140 nan 8.250 nan 0.000 0.426 116 V N 3.276 123.148 119.914 -0.070 0.000 2.572 116 V HA -0.016 4.111 4.120 0.010 0.000 0.291 116 V C 0.912 176.912 176.094 -0.157 0.000 1.039 116 V CA -0.001 62.187 62.300 -0.187 0.000 1.055 116 V CB 0.711 32.254 31.823 -0.466 0.000 0.969 116 V HN 0.893 nan 8.190 nan 0.000 0.482 117 N N 3.293 121.921 118.700 -0.120 0.000 2.724 117 N HA 0.075 4.821 4.740 0.010 0.000 0.226 117 N C 0.372 175.850 175.510 -0.055 0.000 1.030 117 N CA 0.094 53.112 53.050 -0.052 0.000 1.038 117 N CB 0.846 39.342 38.487 0.016 0.000 1.475 117 N HN 0.775 nan 8.380 nan 0.000 0.472 118 E N 0.968 121.138 120.200 -0.051 0.000 2.210 118 E HA 0.411 4.767 4.350 0.010 0.000 0.266 118 E C -1.559 174.978 176.600 -0.105 0.000 0.883 118 E CA -0.504 55.870 56.400 -0.043 0.000 0.761 118 E CB 2.370 32.082 29.700 0.019 0.000 1.156 118 E HN -0.057 nan 8.360 nan 0.000 0.412 119 V N 5.049 124.889 119.914 -0.123 0.000 2.443 119 V HA 0.239 4.365 4.120 0.010 0.000 0.293 119 V C -0.191 175.760 176.094 -0.239 0.000 1.021 119 V CA -0.970 61.224 62.300 -0.177 0.000 0.848 119 V CB 1.454 33.185 31.823 -0.153 0.000 0.998 119 V HN 0.848 nan 8.190 nan 0.000 0.424 120 N N 4.702 123.117 118.700 -0.476 0.000 2.740 120 N HA -0.237 4.509 4.740 0.010 0.000 0.248 120 N C -0.012 175.099 175.510 -0.665 0.000 1.062 120 N CA 1.025 53.577 53.050 -0.830 0.000 0.704 120 N CB -1.082 36.853 38.487 -0.921 0.000 0.968 120 N HN 0.944 nan 8.380 nan 0.000 0.547 121 F N -2.747 117.166 119.950 -0.062 0.000 3.080 121 F HA -0.246 4.287 4.527 0.011 0.000 0.292 121 F C 0.608 176.417 175.800 0.015 0.000 0.891 121 F CA 0.834 58.822 58.000 -0.019 0.000 1.086 121 F CB -1.746 37.242 39.000 -0.019 0.000 1.095 121 F HN 0.321 nan 8.300 nan 0.000 0.633 122 D N -0.761 119.702 120.400 0.104 0.000 2.713 122 D HA 0.337 4.984 4.640 0.010 0.000 0.306 122 D C -0.522 175.814 176.300 0.061 0.000 1.299 122 D CA -0.811 53.252 54.000 0.106 0.000 0.823 122 D CB 1.545 42.435 40.800 0.151 0.000 1.353 122 D HN 0.023 nan 8.370 nan 0.000 0.447 123 K N 0.705 121.143 120.400 0.063 0.000 2.258 123 K HA 0.274 4.601 4.320 0.010 0.000 0.264 123 K C -1.748 174.879 176.600 0.044 0.000 1.007 123 K CA -1.156 55.158 56.287 0.046 0.000 0.941 123 K CB 0.644 33.177 32.500 0.056 0.000 0.966 123 K HN 0.060 nan 8.250 nan 0.000 0.480 124 P HA -0.084 nan 4.420 nan 0.000 0.250 124 P C -0.582 176.816 177.300 0.164 0.000 1.239 124 P CA 0.729 63.843 63.100 0.023 0.000 0.756 124 P CB 0.196 31.818 31.700 -0.130 0.000 1.013 125 E N 0.481 120.752 120.200 0.119 0.000 2.424 125 E HA 0.119 4.475 4.350 0.010 0.000 0.237 125 E C -0.134 176.512 176.600 0.076 0.000 1.381 125 E CA 0.244 56.707 56.400 0.104 0.000 1.587 125 E CB -0.658 29.087 29.700 0.074 0.000 1.398 125 E HN 0.399 nan 8.360 nan 0.000 0.439 130 K N 1.206 121.591 120.400 -0.024 0.000 2.110 130 K HA 0.618 4.944 4.320 0.010 0.000 0.263 130 K C -0.097 176.532 176.600 0.048 0.000 0.975 130 K CA -0.576 55.718 56.287 0.012 0.000 0.895 130 K CB 1.257 33.765 32.500 0.014 0.000 1.060 130 K HN 0.439 nan 8.250 nan 0.000 0.448 131 I N 2.467 123.089 120.570 0.087 0.000 2.882 131 I HA -0.012 4.164 4.170 0.010 0.000 0.286 131 I C 1.583 177.812 176.117 0.188 0.000 1.139 131 I CA -0.311 61.094 61.300 0.175 0.000 1.379 131 I CB 0.263 38.418 38.000 0.258 0.000 1.410 131 I HN 0.536 nan 8.210 nan 0.000 0.594 132 L N 3.167 124.480 121.223 0.151 0.000 2.081 132 L HA -0.227 4.119 4.340 0.010 0.000 0.212 132 L C 2.075 178.948 176.870 0.005 0.000 1.080 132 L CA 1.904 56.748 54.840 0.006 0.000 0.754 132 L CB -0.395 41.582 42.059 -0.137 0.000 0.893 132 L HN 0.542 nan 8.230 nan 0.000 0.433 133 F N 0.676 120.617 119.950 -0.015 0.000 2.184 133 F HA -0.272 4.261 4.527 0.009 0.000 0.301 133 F C 2.159 177.951 175.800 -0.013 0.000 1.076 133 F CA 1.840 59.832 58.000 -0.013 0.000 1.295 133 F CB -0.470 38.524 39.000 -0.010 0.000 1.026 133 F HN 0.418 nan 8.300 nan 0.000 0.494 134 E N -1.089 119.213 120.200 0.170 0.000 2.812 134 E HA 0.141 4.497 4.350 0.010 0.000 0.211 134 E C -0.754 175.875 176.600 0.048 0.000 0.986 134 E CA -0.296 56.159 56.400 0.091 0.000 1.119 134 E CB -0.381 29.366 29.700 0.079 0.000 1.046 134 E HN 0.182 nan 8.360 nan 0.000 0.474 135 N N 1.977 120.697 118.700 0.035 0.000 2.434 135 N HA 0.265 5.012 4.740 0.010 0.000 0.272 135 N C -0.067 175.444 175.510 0.001 0.000 1.040 135 N CA -0.320 52.739 53.050 0.014 0.000 0.956 135 N CB 1.513 40.005 38.487 0.008 0.000 1.108 135 N HN 0.197 nan 8.380 nan 0.000 0.481 136 L N 1.348 122.571 121.223 -0.000 0.000 2.490 136 L HA 0.095 4.441 4.340 0.010 0.000 0.274 136 L C 0.977 177.839 176.870 -0.013 0.000 1.201 136 L CA 0.199 55.035 54.840 -0.006 0.000 0.869 136 L CB -0.044 42.012 42.059 -0.005 0.000 1.123 136 L HN 0.585 nan 8.230 nan 0.000 0.484 137 T N 0.415 114.958 114.554 -0.019 0.000 3.331 137 T HA 0.463 4.819 4.350 0.010 0.000 0.381 137 T C -2.131 172.553 174.700 -0.027 0.000 1.656 137 T CA -1.658 60.427 62.100 -0.025 0.000 1.453 137 T CB 0.427 69.274 68.868 -0.035 0.000 1.066 137 T HN 0.242 nan 8.240 nan 0.000 0.655 138 P HA 0.269 nan 4.420 nan 0.000 0.271 138 P C 0.210 177.482 177.300 -0.047 0.000 1.233 138 P CA -0.765 62.314 63.100 -0.035 0.000 0.789 138 P CB 0.582 32.264 31.700 -0.030 0.000 0.951 139 L N 1.448 122.622 121.223 -0.082 0.000 2.506 139 L HA 0.008 4.355 4.340 0.010 0.000 0.281 139 L C 0.913 177.685 176.870 -0.164 0.000 1.228 139 L CA -0.102 54.642 54.840 -0.159 0.000 0.850 139 L CB -0.283 41.627 42.059 -0.247 0.000 1.110 139 L HN 0.567 nan 8.230 nan 0.000 0.496 140 H N 1.846 120.906 119.070 -0.018 0.000 3.187 140 H HA 0.322 4.884 4.556 0.010 0.000 0.286 140 H C 0.145 175.468 175.328 -0.008 0.000 0.944 140 H CA 0.202 56.240 56.048 -0.017 0.000 1.429 140 H CB 0.245 29.996 29.762 -0.018 0.000 1.483 140 H HN 0.650 nan 8.280 nan 0.000 0.555 141 A N 3.153 126.006 122.820 0.055 0.000 1.674 141 A HA 0.047 4.373 4.320 0.010 0.000 0.144 141 A C 1.599 179.207 177.584 0.039 0.000 1.502 141 A CA 0.264 52.320 52.037 0.032 0.000 1.644 141 A CB -0.444 18.546 19.000 -0.017 0.000 1.505 141 A HN 0.675 nan 8.150 nan 0.000 1.092 142 N N 0.009 118.722 118.700 0.022 0.000 1.409 142 N HA -0.239 4.507 4.740 0.010 0.000 0.113 142 N C 0.249 175.774 175.510 0.025 0.000 0.398 142 N CA 2.293 55.354 53.050 0.019 0.000 0.788 142 N CB -0.257 38.238 38.487 0.014 0.000 0.637 142 N HN 0.475 nan 8.380 nan 0.000 1.398 143 S N -0.570 115.142 115.700 0.021 0.000 2.536 143 S HA 0.439 4.915 4.470 0.010 0.000 0.298 143 S C -0.960 173.645 174.600 0.008 0.000 1.083 143 S CA -0.830 57.381 58.200 0.018 0.000 0.995 143 S CB 2.082 65.285 63.200 0.005 0.000 1.058 143 S HN 0.292 nan 8.310 nan 0.000 0.488 144 R N 1.440 121.954 120.500 0.024 0.000 2.295 144 R HA 0.403 4.749 4.340 0.010 0.000 0.324 144 R C -1.056 175.239 176.300 -0.010 0.000 0.968 144 R CA -0.809 55.305 56.100 0.023 0.000 0.837 144 R CB 0.259 30.596 30.300 0.062 0.000 1.133 144 R HN 0.345 nan 8.270 nan 0.000 0.450 145 L N 4.379 125.547 121.223 -0.092 0.000 2.451 145 L HA 0.169 4.515 4.340 0.010 0.000 0.272 145 L C 0.848 177.782 176.870 0.106 0.000 1.258 145 L CA 0.367 55.095 54.840 -0.186 0.000 1.132 145 L CB -0.786 41.159 42.059 -0.191 0.000 1.361 145 L HN 0.643 nan 8.230 nan 0.000 0.438 146 R N 1.460 122.170 120.500 0.349 0.000 2.641 146 R HA 0.236 4.582 4.340 0.010 0.000 0.269 146 R C 0.275 176.736 176.300 0.268 0.000 1.074 146 R CA -0.357 55.901 56.100 0.263 0.000 1.133 146 R CB 0.747 31.171 30.300 0.207 0.000 1.029 146 R HN 0.281 nan 8.270 nan 0.000 0.488 153 S N 0.739 116.433 115.700 -0.010 0.000 2.608 153 S HA 0.437 4.913 4.470 0.010 0.000 0.261 153 S C 1.321 175.908 174.600 -0.022 0.000 1.314 153 S CA 1.014 59.204 58.200 -0.017 0.000 0.992 153 S CB 1.286 64.472 63.200 -0.023 0.000 0.935 153 S HN 0.200 nan 8.310 nan 0.000 0.564 154 T N 0.461 115.005 114.554 -0.018 0.000 2.915 154 T HA -0.085 4.271 4.350 0.010 0.000 0.269 154 T C 1.603 176.288 174.700 -0.026 0.000 1.071 154 T CA 1.466 63.559 62.100 -0.012 0.000 1.132 154 T CB -0.442 68.427 68.868 0.002 0.000 0.878 154 T HN 0.819 nan 8.240 nan 0.000 0.479 155 E N 1.114 121.287 120.200 -0.045 0.000 2.077 155 E HA -0.192 4.165 4.350 0.010 0.000 0.193 155 E C 1.011 177.561 176.600 -0.083 0.000 0.989 155 E CA 1.071 57.430 56.400 -0.068 0.000 0.800 155 E CB -0.037 29.612 29.700 -0.085 0.000 0.746 155 E HN 0.191 nan 8.360 nan 0.000 0.452 156 D N 0.006 120.354 120.400 -0.086 0.000 2.690 156 D HA 0.084 4.730 4.640 0.010 0.000 0.236 156 D C 0.933 177.208 176.300 -0.041 0.000 1.218 156 D CA -0.039 53.908 54.000 -0.090 0.000 0.829 156 D CB 0.113 40.852 40.800 -0.102 0.000 1.009 156 D HN 0.235 nan 8.370 nan 0.000 0.482 157 L N -1.029 120.176 121.223 -0.029 0.000 2.269 157 L HA 0.015 4.361 4.340 0.010 0.000 0.200 157 L C 2.006 178.876 176.870 -0.000 0.000 1.069 157 L CA 0.593 55.426 54.840 -0.012 0.000 0.804 157 L CB 0.129 42.187 42.059 -0.003 0.000 0.987 157 L HN -0.025 nan 8.230 nan 0.000 0.468 158 T N -0.092 114.464 114.554 0.003 0.000 2.904 158 T HA -0.033 4.323 4.350 0.010 0.000 0.267 158 T C 1.492 176.199 174.700 0.012 0.000 1.059 158 T CA 0.983 63.092 62.100 0.016 0.000 1.137 158 T CB -0.169 68.710 68.868 0.017 0.000 0.879 158 T HN 0.352 nan 8.240 nan 0.000 0.467 159 A N 1.053 123.868 122.820 -0.009 0.000 2.258 159 A HA 0.104 4.431 4.320 0.010 0.000 0.206 159 A C 1.783 179.377 177.584 0.017 0.000 1.222 159 A CA 0.411 52.444 52.037 -0.006 0.000 0.822 159 A CB -0.125 18.844 19.000 -0.052 0.000 0.804 159 A HN 0.151 nan 8.150 nan 0.000 0.483 160 R N -1.670 118.843 120.500 0.021 0.000 2.549 160 R HA 0.208 4.555 4.340 0.010 0.000 0.361 160 R C 0.601 176.927 176.300 0.043 0.000 0.969 160 R CA 0.380 56.501 56.100 0.034 0.000 1.158 160 R CB 0.316 30.629 30.300 0.022 0.000 1.456 160 R HN 0.346 nan 8.270 nan 0.000 0.540 161 V N 0.522 120.465 119.914 0.049 0.000 3.263 161 V HA 0.040 4.166 4.120 0.010 0.000 0.248 161 V C 2.146 178.297 176.094 0.096 0.000 1.145 161 V CA 0.538 62.885 62.300 0.078 0.000 1.107 161 V CB 0.017 31.884 31.823 0.074 0.000 0.797 161 V HN 0.091 nan 8.190 nan 0.000 0.467 162 L N -0.018 121.245 121.223 0.066 0.000 2.013 162 L HA -0.237 4.109 4.340 0.010 0.000 0.212 162 L C 2.324 179.224 176.870 0.050 0.000 1.073 162 L CA 1.929 56.800 54.840 0.051 0.000 0.753 162 L CB -0.632 41.451 42.059 0.039 0.000 0.890 162 L HN 0.365 nan 8.230 nan 0.000 0.432 163 D N -0.127 120.311 120.400 0.063 0.000 2.178 163 D HA -0.133 4.513 4.640 0.010 0.000 0.201 163 D C 2.345 178.693 176.300 0.079 0.000 0.980 163 D CA 1.190 55.230 54.000 0.066 0.000 0.842 163 D CB 0.070 40.916 40.800 0.076 0.000 0.948 163 D HN 0.339 nan 8.370 nan 0.000 0.472 164 L N 0.643 121.938 121.223 0.120 0.000 2.056 164 L HA -0.115 4.231 4.340 0.010 0.000 0.207 164 L C 2.636 179.604 176.870 0.162 0.000 1.078 164 L CA 1.080 56.046 54.840 0.209 0.000 0.749 164 L CB -0.391 41.841 42.059 0.289 0.000 0.901 164 L HN -0.058 nan 8.230 nan 0.000 0.433 165 A N -0.320 122.531 122.820 0.052 0.000 1.843 165 A HA 0.004 4.331 4.320 0.010 0.000 0.213 165 A C 1.134 178.602 177.584 -0.194 0.000 1.202 165 A CA 1.257 53.134 52.037 -0.266 0.000 0.607 165 A CB -0.182 18.744 19.000 -0.123 0.000 0.847 165 A HN 0.442 nan 8.150 nan 0.000 0.445 166 S N -0.680 114.976 115.700 -0.073 0.000 2.446 166 S HA 0.471 4.947 4.470 0.010 0.000 0.230 166 S C -3.354 171.235 174.600 -0.019 0.000 1.051 166 S CA -1.308 56.862 58.200 -0.050 0.000 1.113 166 S CB 1.480 64.649 63.200 -0.051 0.000 1.184 166 S HN 0.179 nan 8.310 nan 0.000 0.435 167 P HA 0.214 nan 4.420 nan 0.000 0.268 167 P C -0.334 176.952 177.300 -0.023 0.000 1.204 167 P CA -0.298 62.808 63.100 0.010 0.000 0.768 167 P CB 0.395 32.116 31.700 0.034 0.000 0.842 168 I N 2.627 123.186 120.570 -0.019 0.000 2.371 168 I HA 0.249 4.426 4.170 0.010 0.000 0.290 168 I C 1.432 177.509 176.117 -0.066 0.000 1.028 168 I CA 0.114 61.382 61.300 -0.054 0.000 1.345 168 I CB 0.184 38.167 38.000 -0.029 0.000 1.407 168 I HN 0.388 nan 8.210 nan 0.000 0.501 169 G N 6.166 114.891 108.800 -0.125 0.000 2.537 169 G HA2 0.470 4.436 3.960 0.010 0.000 0.297 169 G HA3 0.470 4.436 3.960 0.010 0.000 0.297 169 G C -0.277 174.585 174.900 -0.065 0.000 1.310 169 G CA -0.755 44.297 45.100 -0.080 0.000 1.027 169 G HN 0.563 nan 8.290 nan 0.000 0.505 170 R N -0.645 119.845 120.500 -0.016 0.000 2.207 170 R HA 0.478 4.824 4.340 0.010 0.000 0.334 170 R C 0.683 176.985 176.300 0.003 0.000 1.013 170 R CA 0.824 56.909 56.100 -0.024 0.000 0.858 170 R CB 0.700 30.985 30.300 -0.024 0.000 1.094 170 R HN 1.148 nan 8.270 nan 0.000 0.457 171 G N 2.656 111.443 108.800 -0.022 0.000 2.204 171 G HA2 -0.251 3.715 3.960 0.010 0.000 0.244 171 G HA3 -0.251 3.715 3.960 0.010 0.000 0.244 171 G C -0.158 174.725 174.900 -0.029 0.000 1.062 171 G CA -0.320 44.766 45.100 -0.024 0.000 0.798 171 G HN 0.550 nan 8.290 nan 0.000 0.496 172 Q N -0.915 118.847 119.800 -0.063 0.000 2.221 172 Q HA 0.489 4.836 4.340 0.010 0.000 0.242 172 Q C 0.491 176.431 176.000 -0.100 0.000 0.940 172 Q CA -0.682 55.058 55.803 -0.105 0.000 0.896 172 Q CB 1.111 29.733 28.738 -0.193 0.000 1.226 172 Q HN 0.303 nan 8.270 nan 0.000 0.463 173 R N 0.723 121.155 120.500 -0.114 0.000 2.471 173 R HA 0.271 4.617 4.340 0.010 0.000 0.292 173 R C -0.271 176.108 176.300 0.133 0.000 1.192 173 R CA -0.253 55.752 56.100 -0.159 0.000 1.257 173 R CB 0.542 30.574 30.300 -0.448 0.000 1.130 173 R HN 0.623 nan 8.270 nan 0.000 0.558 174 G N 1.722 110.635 108.800 0.188 0.000 2.432 174 G HA2 0.340 4.306 3.960 0.010 0.000 0.257 174 G HA3 0.340 4.306 3.960 0.010 0.000 0.257 174 G C -0.919 174.124 174.900 0.239 0.000 1.238 174 G CA -0.305 44.897 45.100 0.170 0.000 0.838 174 G HN 0.336 nan 8.290 nan 0.000 0.547 175 L N 3.743 125.030 121.223 0.106 0.000 2.485 175 L HA 0.364 4.711 4.340 0.010 0.000 0.260 175 L C -0.659 176.165 176.870 -0.076 0.000 0.998 175 L CA -0.701 54.128 54.840 -0.019 0.000 0.883 175 L CB 1.304 43.362 42.059 0.000 0.000 1.196 175 L HN 0.333 nan 8.230 nan 0.000 0.443 176 I N 5.504 126.016 120.570 -0.097 0.000 2.347 176 I HA 0.175 4.351 4.170 0.010 0.000 0.294 176 I C 0.134 176.149 176.117 -0.170 0.000 1.090 176 I CA -0.202 61.026 61.300 -0.120 0.000 1.314 176 I CB 0.927 38.879 38.000 -0.079 0.000 1.423 176 I HN 0.145 nan 8.210 nan 0.000 0.503 177 V N 6.415 126.176 119.914 -0.255 0.000 2.432 177 V HA 0.668 4.794 4.120 0.010 0.000 0.271 177 V C 0.552 176.527 176.094 -0.199 0.000 1.046 177 V CA -0.395 61.722 62.300 -0.306 0.000 0.945 177 V CB 0.772 32.312 31.823 -0.472 0.000 0.992 177 V HN 0.886 nan 8.190 nan 0.000 0.471 178 A N 7.107 129.818 122.820 -0.181 0.000 2.488 178 A HA 0.869 5.196 4.320 0.010 0.000 0.295 178 A C -3.160 174.357 177.584 -0.112 0.000 1.045 178 A CA -1.458 50.512 52.037 -0.112 0.000 0.703 178 A CB 2.087 21.038 19.000 -0.082 0.000 1.271 178 A HN 0.594 nan 8.150 nan 0.000 0.400 179 P HA 0.487 nan 4.420 nan 0.000 0.276 179 P C -2.723 174.543 177.300 -0.057 0.000 1.252 179 P CA -1.511 61.546 63.100 -0.071 0.000 0.802 179 P CB -0.170 31.500 31.700 -0.050 0.000 1.035 180 P HA 0.027 nan 4.420 nan 0.000 0.265 180 P C -0.482 176.799 177.300 -0.032 0.000 1.193 180 P CA 0.419 63.491 63.100 -0.048 0.000 0.765 180 P CB -0.065 31.605 31.700 -0.051 0.000 0.823 181 K N 1.201 121.586 120.400 -0.025 0.000 3.162 181 K HA -0.172 4.155 4.320 0.010 0.000 0.268 181 K C 0.436 177.041 176.600 0.008 0.000 1.062 181 K CA 0.604 56.887 56.287 -0.007 0.000 0.769 181 K CB -2.057 30.441 32.500 -0.005 0.000 1.274 181 K HN 0.562 nan 8.250 nan 0.000 0.478 182 A N -0.045 122.777 122.820 0.004 0.000 2.312 182 A HA 0.534 4.860 4.320 0.010 0.000 0.215 182 A C 1.089 178.692 177.584 0.032 0.000 1.256 182 A CA 0.861 52.909 52.037 0.019 0.000 0.966 182 A CB 0.871 19.872 19.000 0.002 0.000 1.053 182 A HN 1.026 nan 8.150 nan 0.000 0.510 183 G N 0.304 109.111 108.800 0.013 0.000 2.618 183 G HA2 -0.137 3.829 3.960 0.010 0.000 0.180 183 G HA3 -0.137 3.829 3.960 0.010 0.000 0.180 183 G C 0.416 175.310 174.900 -0.009 0.000 1.092 183 G CA 0.328 45.432 45.100 0.007 0.000 0.856 183 G HN 0.316 nan 8.290 nan 0.000 0.496 184 K N -0.644 119.743 120.400 -0.022 0.000 2.021 184 K HA -0.007 4.320 4.320 0.010 0.000 0.205 184 K C 2.633 179.217 176.600 -0.027 0.000 1.047 184 K CA 1.779 58.048 56.287 -0.030 0.000 0.943 184 K CB -0.126 32.349 32.500 -0.043 0.000 0.725 184 K HN 0.328 nan 8.250 nan 0.000 0.439 185 T N 1.458 115.996 114.554 -0.028 0.000 2.777 185 T HA -0.087 4.269 4.350 0.010 0.000 0.266 185 T C 1.664 176.347 174.700 -0.028 0.000 1.040 185 T CA 0.939 63.024 62.100 -0.025 0.000 1.141 185 T CB -0.004 68.849 68.868 -0.024 0.000 0.868 185 T HN 0.086 nan 8.240 nan 0.000 0.444 186 M N 1.007 120.585 119.600 -0.036 0.000 2.557 186 M HA 0.138 4.624 4.480 0.010 0.000 0.259 186 M C 1.782 178.061 176.300 -0.036 0.000 1.086 186 M CA 0.622 55.894 55.300 -0.047 0.000 1.096 186 M CB -0.579 31.978 32.600 -0.072 0.000 1.424 186 M HN 0.224 nan 8.290 nan 0.000 0.488 187 L N -0.712 120.498 121.223 -0.023 0.000 2.221 187 L HA -0.046 4.301 4.340 0.010 0.000 0.202 187 L C 1.810 178.672 176.870 -0.012 0.000 1.074 187 L CA 0.792 55.624 54.840 -0.013 0.000 0.795 187 L CB -0.510 41.546 42.059 -0.005 0.000 0.960 187 L HN 0.152 nan 8.230 nan 0.000 0.458 188 L N 0.345 121.560 121.223 -0.012 0.000 2.131 188 L HA -0.184 4.162 4.340 0.010 0.000 0.210 188 L C 2.579 179.447 176.870 -0.004 0.000 1.092 188 L CA 1.450 56.286 54.840 -0.006 0.000 0.759 188 L CB -0.926 41.130 42.059 -0.005 0.000 0.903 188 L HN 0.446 nan 8.230 nan 0.000 0.435 189 Q N -0.825 118.968 119.800 -0.013 0.000 2.079 189 Q HA -0.196 4.150 4.340 0.010 0.000 0.200 189 Q C 1.986 177.974 176.000 -0.021 0.000 0.974 189 Q CA 1.466 57.260 55.803 -0.015 0.000 0.840 189 Q CB -0.128 28.596 28.738 -0.024 0.000 0.898 189 Q HN 0.547 nan 8.270 nan 0.000 0.430 190 N N 0.243 118.927 118.700 -0.028 0.000 2.309 190 N HA -0.118 4.629 4.740 0.010 0.000 0.182 190 N C 1.587 177.081 175.510 -0.026 0.000 1.018 190 N CA 0.569 53.596 53.050 -0.039 0.000 0.876 190 N CB 0.143 38.607 38.487 -0.039 0.000 0.972 190 N HN 0.221 nan 8.380 nan 0.000 0.434 191 I N 0.602 121.168 120.570 -0.005 0.000 2.400 191 I HA -0.091 4.085 4.170 0.010 0.000 0.248 191 I C 2.515 178.647 176.117 0.026 0.000 1.109 191 I CA 0.509 61.818 61.300 0.014 0.000 1.425 191 I CB -0.300 37.711 38.000 0.017 0.000 1.094 191 I HN 0.077 nan 8.210 nan 0.000 0.425 192 A N 0.315 123.146 122.820 0.019 0.000 1.908 192 A HA -0.293 4.033 4.320 0.010 0.000 0.218 192 A C 2.334 179.937 177.584 0.033 0.000 1.181 192 A CA 1.882 53.935 52.037 0.027 0.000 0.627 192 A CB -0.739 18.273 19.000 0.020 0.000 0.818 192 A HN 0.487 nan 8.150 nan 0.000 0.445 193 Q N -0.897 118.911 119.800 0.014 0.000 2.167 193 Q HA -0.122 4.224 4.340 0.010 0.000 0.202 193 Q C 2.242 178.266 176.000 0.041 0.000 0.970 193 Q CA 1.500 57.310 55.803 0.012 0.000 0.855 193 Q CB -0.134 28.584 28.738 -0.034 0.000 0.911 193 Q HN 0.600 nan 8.270 nan 0.000 0.438 194 S N -0.201 115.516 115.700 0.029 0.000 2.428 194 S HA -0.029 4.447 4.470 0.010 0.000 0.230 194 S C 1.794 176.511 174.600 0.196 0.000 1.014 194 S CA 0.302 58.556 58.200 0.090 0.000 0.957 194 S CB -0.004 63.223 63.200 0.044 0.000 0.784 194 S HN 0.345 nan 8.310 nan 0.000 0.499 195 I N 1.738 122.394 120.570 0.144 0.000 2.226 195 I HA -0.040 4.136 4.170 0.010 0.000 0.245 195 I C 1.817 178.030 176.117 0.160 0.000 1.100 195 I CA 0.944 62.339 61.300 0.159 0.000 1.374 195 I CB -1.438 36.621 38.000 0.098 0.000 1.057 195 I HN 0.264 nan 8.210 nan 0.000 0.413 196 A N -1.344 121.554 122.820 0.129 0.000 3.197 196 A HA 0.131 4.458 4.320 0.010 0.000 0.263 196 A C 0.847 178.529 177.584 0.164 0.000 1.524 196 A CA -0.109 51.994 52.037 0.111 0.000 1.176 196 A CB -0.700 18.345 19.000 0.075 0.000 1.096 196 A HN 0.500 nan 8.150 nan 0.000 0.655 197 Y N 0.216 120.520 120.300 0.008 0.000 2.713 197 Y HA 0.110 4.666 4.550 0.010 0.000 0.265 197 Y C 0.953 176.822 175.900 -0.051 0.000 1.177 197 Y CA 0.781 58.873 58.100 -0.014 0.000 1.144 197 Y CB 0.691 39.148 38.460 -0.005 0.000 1.360 197 Y HN 0.482 nan 8.280 nan 0.000 0.491 198 N N -1.582 117.032 118.700 -0.143 0.000 2.118 198 N HA 0.088 4.835 4.740 0.010 0.000 0.226 198 N C -0.869 174.329 175.510 -0.520 0.000 1.305 198 N CA 0.079 52.903 53.050 -0.377 0.000 0.890 198 N CB 0.083 38.337 38.487 -0.390 0.000 1.118 198 N HN 0.346 nan 8.380 nan 0.000 0.511 199 H N 0.997 120.071 119.070 0.008 0.000 2.616 199 H HA 0.335 4.897 4.556 0.011 0.000 0.229 199 H C -2.481 172.853 175.328 0.010 0.000 1.418 199 H CA -0.939 55.115 56.048 0.011 0.000 1.248 199 H CB 1.414 31.192 29.762 0.026 0.000 1.822 199 H HN 0.185 nan 8.280 nan 0.000 0.522 200 P HA 0.104 nan 4.420 nan 0.000 0.218 200 P C 0.573 177.891 177.300 0.031 0.000 1.793 200 P CA 0.334 63.459 63.100 0.041 0.000 0.941 200 P CB 0.006 31.709 31.700 0.005 0.000 1.919 201 D N -2.527 117.903 120.400 0.050 0.000 2.292 201 D HA 0.000 4.646 4.640 0.010 0.000 0.322 201 D C -0.534 175.782 176.300 0.027 0.000 1.087 201 D CA 0.099 54.116 54.000 0.029 0.000 0.857 201 D CB -0.211 40.611 40.800 0.037 0.000 1.445 201 D HN 0.052 nan 8.370 nan 0.000 0.528 202 C N 2.866 122.190 119.300 0.040 0.000 2.347 202 C HA 0.536 5.003 4.460 0.010 0.000 0.353 202 C C 0.831 175.837 174.990 0.028 0.000 1.273 202 C CA -1.034 58.001 59.018 0.027 0.000 1.861 202 C CB 0.600 28.348 27.740 0.013 0.000 2.420 202 C HN 0.236 nan 8.230 nan 0.000 0.542 203 V N 3.786 123.716 119.914 0.027 0.000 2.450 203 V HA 0.217 4.343 4.120 0.010 0.000 0.281 203 V C -0.074 176.044 176.094 0.040 0.000 1.019 203 V CA -0.030 62.290 62.300 0.033 0.000 1.062 203 V CB -0.237 31.617 31.823 0.053 0.000 0.979 203 V HN 0.793 nan 8.190 nan 0.000 0.477 204 L N 6.490 127.738 121.223 0.041 0.000 2.307 204 L HA 0.727 5.073 4.340 0.010 0.000 0.282 204 L C -0.174 176.729 176.870 0.055 0.000 1.051 204 L CA -0.320 54.547 54.840 0.045 0.000 0.804 204 L CB 1.336 43.422 42.059 0.044 0.000 1.197 204 L HN 0.744 nan 8.230 nan 0.000 0.431 205 M N 5.058 124.694 119.600 0.060 0.000 2.457 205 M HA 0.500 4.986 4.480 0.010 0.000 0.300 205 M C -1.370 174.976 176.300 0.077 0.000 1.141 205 M CA -0.794 54.552 55.300 0.076 0.000 0.901 205 M CB 2.396 35.050 32.600 0.090 0.000 1.687 205 M HN 0.253 nan 8.290 nan 0.000 0.449 206 V N 3.480 123.441 119.914 0.079 0.000 2.444 206 V HA 0.479 4.605 4.120 0.010 0.000 0.294 206 V C -1.235 174.912 176.094 0.087 0.000 1.022 206 V CA -0.686 61.658 62.300 0.073 0.000 0.850 206 V CB 1.962 33.816 31.823 0.051 0.000 0.992 206 V HN 0.644 nan 8.190 nan 0.000 0.426 207 L N 7.198 128.479 121.223 0.096 0.000 2.298 207 L HA 0.641 4.987 4.340 0.010 0.000 0.284 207 L C -0.799 176.104 176.870 0.056 0.000 1.013 207 L CA 0.003 54.903 54.840 0.099 0.000 0.824 207 L CB 1.211 43.359 42.059 0.147 0.000 1.221 207 L HN 0.554 nan 8.230 nan 0.000 0.418 208 L N 6.418 127.670 121.223 0.049 0.000 2.276 208 L HA 0.408 4.754 4.340 0.010 0.000 0.286 208 L C 0.644 177.533 176.870 0.030 0.000 1.024 208 L CA -0.264 54.592 54.840 0.027 0.000 0.826 208 L CB 1.507 43.586 42.059 0.033 0.000 1.211 208 L HN 0.610 nan 8.230 nan 0.000 0.422 209 I N 1.107 121.668 120.570 -0.015 0.000 3.783 209 I HA 0.081 4.258 4.170 0.010 0.000 0.310 209 I C 0.414 176.469 176.117 -0.103 0.000 1.274 209 I CA 1.042 62.322 61.300 -0.034 0.000 1.294 209 I CB 0.298 38.223 38.000 -0.125 0.000 1.051 209 I HN 0.664 nan 8.210 nan 0.000 0.435 210 D N -0.489 119.866 120.400 -0.075 0.000 3.118 210 D HA 0.093 4.739 4.640 0.010 0.000 0.352 210 D C -0.253 176.087 176.300 0.068 0.000 1.498 210 D CA -0.111 53.853 54.000 -0.061 0.000 0.759 210 D CB 0.253 40.941 40.800 -0.187 0.000 1.251 210 D HN -0.027 nan 8.370 nan 0.000 0.504 211 E N 0.327 120.583 120.200 0.094 0.000 2.374 211 E HA 0.327 4.684 4.350 0.010 0.000 0.260 211 E C -0.146 176.579 176.600 0.209 0.000 1.101 211 E CA -0.273 56.188 56.400 0.102 0.000 0.907 211 E CB 0.644 30.382 29.700 0.063 0.000 1.014 211 E HN 0.112 nan 8.360 nan 0.000 0.427 212 R N 4.246 124.860 120.500 0.189 0.000 2.491 212 R HA 0.089 4.435 4.340 0.010 0.000 0.283 212 R C -1.677 174.717 176.300 0.157 0.000 1.072 212 R CA -1.144 55.118 56.100 0.271 0.000 1.048 212 R CB 0.133 30.528 30.300 0.158 0.000 0.983 212 R HN 0.491 nan 8.270 nan 0.000 0.450 213 P HA -0.261 nan 4.420 nan 0.000 0.217 213 P C 0.723 178.046 177.300 0.038 0.000 1.148 213 P CA 1.364 64.486 63.100 0.038 0.000 0.828 213 P CB 0.114 31.806 31.700 -0.012 0.000 0.783 214 E N 0.212 120.444 120.200 0.055 0.000 2.106 214 E HA -0.232 4.124 4.350 0.010 0.000 0.192 214 E C 1.808 178.424 176.600 0.027 0.000 0.984 214 E CA 1.177 57.598 56.400 0.035 0.000 0.806 214 E CB -0.739 28.984 29.700 0.039 0.000 0.750 214 E HN 0.196 nan 8.360 nan 0.000 0.458 215 E N 0.791 121.012 120.200 0.035 0.000 2.299 215 E HA -0.040 4.316 4.350 0.010 0.000 0.193 215 E C 1.962 178.574 176.600 0.020 0.000 0.998 215 E CA 0.446 56.859 56.400 0.023 0.000 0.851 215 E CB 0.292 30.007 29.700 0.024 0.000 0.795 215 E HN 0.147 nan 8.360 nan 0.000 0.492 216 V N 0.605 120.535 119.914 0.026 0.000 2.261 216 V HA -0.293 3.833 4.120 0.010 0.000 0.246 216 V C 2.543 178.644 176.094 0.012 0.000 1.047 216 V CA 2.273 64.586 62.300 0.021 0.000 1.015 216 V CB -1.179 30.657 31.823 0.021 0.000 0.642 216 V HN 0.564 nan 8.190 nan 0.000 0.446 217 T N -1.000 113.558 114.554 0.008 0.000 2.867 217 T HA -0.232 4.124 4.350 0.010 0.000 0.268 217 T C 1.725 176.425 174.700 0.001 0.000 1.057 217 T CA 1.626 63.727 62.100 0.002 0.000 1.136 217 T CB -0.351 68.517 68.868 0.000 0.000 0.874 217 T HN 0.530 nan 8.240 nan 0.000 0.466 218 E N 0.913 121.114 120.200 0.002 0.000 2.085 218 E HA -0.156 4.201 4.350 0.010 0.000 0.194 218 E C 2.087 178.685 176.600 -0.003 0.000 0.994 218 E CA 1.282 57.681 56.400 -0.003 0.000 0.801 218 E CB -0.473 29.225 29.700 -0.004 0.000 0.743 218 E HN 0.477 nan 8.360 nan 0.000 0.453 219 M N 0.189 119.791 119.600 0.002 0.000 2.236 219 M HA -0.013 4.473 4.480 0.010 0.000 0.266 219 M C 1.951 178.255 176.300 0.006 0.000 1.070 219 M CA 1.544 56.847 55.300 0.004 0.000 1.137 219 M CB 0.024 32.630 32.600 0.010 0.000 1.378 219 M HN 0.116 nan 8.290 nan 0.000 0.426 220 Q N -0.686 119.117 119.800 0.006 0.000 2.170 220 Q HA -0.150 4.196 4.340 0.010 0.000 0.203 220 Q C 1.943 177.945 176.000 0.002 0.000 0.976 220 Q CA 1.302 57.108 55.803 0.005 0.000 0.858 220 Q CB -0.042 28.697 28.738 0.002 0.000 0.907 220 Q HN 0.536 nan 8.270 nan 0.000 0.433 221 R N -0.458 120.042 120.500 -0.000 0.000 2.210 221 R HA 0.092 4.438 4.340 0.010 0.000 0.203 221 R C 1.960 178.259 176.300 -0.002 0.000 1.010 221 R CA 0.196 56.295 56.100 -0.002 0.000 1.008 221 R CB 0.227 30.525 30.300 -0.004 0.000 0.923 221 R HN 0.157 nan 8.270 nan 0.000 0.469 222 L N 0.714 121.936 121.223 -0.002 0.000 2.357 222 L HA 0.193 4.539 4.340 0.010 0.000 0.211 222 L C 0.188 177.059 176.870 0.001 0.000 1.075 222 L CA 0.725 55.563 54.840 -0.004 0.000 0.830 222 L CB 0.404 42.458 42.059 -0.010 0.000 0.996 222 L HN -0.119 nan 8.230 nan 0.000 0.467 223 V N 2.129 122.046 119.914 0.006 0.000 2.572 223 V HA 0.002 4.128 4.120 0.010 0.000 0.291 223 V C 0.595 176.698 176.094 0.015 0.000 1.039 223 V CA -0.048 62.260 62.300 0.012 0.000 1.055 223 V CB 0.800 32.634 31.823 0.018 0.000 0.969 223 V HN 0.250 nan 8.190 nan 0.000 0.482 224 K N 4.870 125.282 120.400 0.020 0.000 2.333 224 K HA 0.543 4.869 4.320 0.010 0.000 0.241 224 K C 0.582 177.196 176.600 0.023 0.000 1.193 224 K CA 0.150 56.449 56.287 0.021 0.000 1.142 224 K CB 0.559 33.075 32.500 0.027 0.000 1.731 224 K HN 0.954 nan 8.250 nan 0.000 0.344 225 G N 1.148 109.960 108.800 0.021 0.000 2.593 225 G HA2 -0.035 3.931 3.960 0.010 0.000 0.103 225 G HA3 -0.035 3.931 3.960 0.010 0.000 0.103 225 G C -1.594 173.323 174.900 0.029 0.000 1.103 225 G CA -0.576 44.539 45.100 0.025 0.000 1.109 225 G HN 0.326 nan 8.290 nan 0.000 0.516 226 E N -0.318 119.908 120.200 0.043 0.000 2.171 226 E HA 0.599 4.955 4.350 0.010 0.000 0.271 226 E C -1.308 175.325 176.600 0.055 0.000 0.916 226 E CA -0.625 55.806 56.400 0.051 0.000 0.774 226 E CB 2.105 31.851 29.700 0.077 0.000 1.128 226 E HN 0.299 nan 8.360 nan 0.000 0.403 227 V N 4.961 124.901 119.914 0.043 0.000 2.407 227 V HA 0.346 4.472 4.120 0.010 0.000 0.291 227 V C -0.500 175.624 176.094 0.049 0.000 1.018 227 V CA -0.798 61.530 62.300 0.046 0.000 0.842 227 V CB 1.461 33.301 31.823 0.029 0.000 0.996 227 V HN 0.494 nan 8.190 nan 0.000 0.426 228 V N 3.278 123.244 119.914 0.086 0.000 2.513 228 V HA 0.992 5.118 4.120 0.010 0.000 0.299 228 V C 0.222 176.372 176.094 0.093 0.000 1.035 228 V CA -0.384 61.981 62.300 0.109 0.000 0.889 228 V CB 1.573 33.532 31.823 0.228 0.000 0.988 228 V HN 1.069 nan 8.190 nan 0.000 0.440 229 A N 3.006 125.872 122.820 0.077 0.000 2.606 229 A HA 0.946 5.272 4.320 0.010 0.000 0.293 229 A C -0.583 177.043 177.584 0.069 0.000 1.082 229 A CA -0.339 51.739 52.037 0.068 0.000 0.685 229 A CB 2.194 21.222 19.000 0.048 0.000 1.284 229 A HN 1.331 nan 8.150 nan 0.000 0.408 230 S N 0.217 115.974 115.700 0.094 0.000 2.677 230 S HA 0.666 5.142 4.470 0.010 0.000 0.283 230 S C -0.158 174.540 174.600 0.164 0.000 1.159 230 S CA 0.034 58.297 58.200 0.104 0.000 1.001 230 S CB 0.781 64.069 63.200 0.146 0.000 1.032 230 S HN 1.611 nan 8.310 nan 0.000 0.487 231 T N 0.397 115.000 114.554 0.082 0.000 2.828 231 T HA 0.377 4.733 4.350 0.010 0.000 0.290 231 T C 1.037 175.825 174.700 0.146 0.000 1.019 231 T CA -0.605 61.538 62.100 0.071 0.000 1.031 231 T CB -0.082 68.738 68.868 -0.080 0.000 1.001 231 T HN 0.860 nan 8.240 nan 0.000 0.531 232 F N 0.238 120.245 119.950 0.094 0.000 2.604 232 F HA 0.103 4.636 4.527 0.010 0.000 0.298 232 F C 1.315 177.163 175.800 0.081 0.000 1.131 232 F CA 0.331 58.385 58.000 0.091 0.000 1.457 232 F CB -0.995 38.019 39.000 0.023 0.000 1.095 232 F HN 0.558 nan 8.300 nan 0.000 0.574 233 D N -0.642 119.446 120.400 -0.519 0.000 2.349 233 D HA -0.022 4.624 4.640 0.010 0.000 0.224 233 D C 0.032 176.236 176.300 -0.160 0.000 1.029 233 D CA 0.065 53.843 54.000 -0.370 0.000 0.879 233 D CB -0.486 40.026 40.800 -0.480 0.000 0.906 233 D HN 0.485 nan 8.370 nan 0.000 0.528 234 E N 0.961 121.091 120.200 -0.116 0.000 2.242 234 E HA 0.335 4.692 4.350 0.010 0.000 0.275 234 E C -2.323 174.174 176.600 -0.171 0.000 1.002 234 E CA -2.214 54.087 56.400 -0.166 0.000 0.841 234 E CB 0.988 30.539 29.700 -0.249 0.000 1.109 234 E HN 0.066 nan 8.360 nan 0.000 0.394 235 P HA -0.058 nan 4.420 nan 0.000 0.270 235 P C 0.039 177.253 177.300 -0.143 0.000 1.227 235 P CA 0.142 63.181 63.100 -0.101 0.000 0.788 235 P CB 0.569 32.218 31.700 -0.086 0.000 0.926 236 A N 1.457 124.293 122.820 0.027 0.000 1.969 236 A HA -0.160 4.166 4.320 0.010 0.000 0.218 236 A C 2.086 179.667 177.584 -0.005 0.000 1.169 236 A CA 2.044 54.160 52.037 0.132 0.000 0.635 236 A CB -1.683 17.370 19.000 0.089 0.000 0.810 236 A HN 0.615 nan 8.150 nan 0.000 0.445 237 S N -0.154 115.514 115.700 -0.053 0.000 2.423 237 S HA -0.181 4.295 4.470 0.010 0.000 0.231 237 S C 1.906 176.442 174.600 -0.106 0.000 1.014 237 S CA 1.258 59.418 58.200 -0.067 0.000 0.965 237 S CB -0.307 62.869 63.200 -0.040 0.000 0.785 237 S HN 0.603 nan 8.310 nan 0.000 0.495 238 R N 1.353 121.748 120.500 -0.176 0.000 2.057 238 R HA -0.053 4.294 4.340 0.010 0.000 0.229 238 R C 2.328 178.508 176.300 -0.200 0.000 1.136 238 R CA 1.784 57.758 56.100 -0.210 0.000 0.952 238 R CB -0.875 29.248 30.300 -0.296 0.000 0.848 238 R HN 0.519 nan 8.270 nan 0.000 0.430 239 H N -0.109 118.902 119.070 -0.098 0.000 2.357 239 H HA -0.140 4.422 4.556 0.010 0.000 0.296 239 H C 2.136 177.339 175.328 -0.207 0.000 1.108 239 H CA 1.892 57.861 56.048 -0.132 0.000 1.273 239 H CB -0.546 29.126 29.762 -0.149 0.000 1.367 239 H HN 0.116 nan 8.280 nan 0.000 0.498 240 V N 1.135 120.940 119.914 -0.182 0.000 2.287 240 V HA -0.284 3.842 4.120 0.010 0.000 0.248 240 V C 2.725 178.751 176.094 -0.113 0.000 1.053 240 V CA 2.176 64.272 62.300 -0.341 0.000 1.027 240 V CB -0.624 30.990 31.823 -0.349 0.000 0.646 240 V HN 0.417 nan 8.190 nan 0.000 0.447 241 Q N -0.288 119.475 119.800 -0.062 0.000 2.079 241 Q HA -0.169 4.177 4.340 0.010 0.000 0.200 241 Q C 2.208 178.212 176.000 0.008 0.000 0.974 241 Q CA 2.018 57.814 55.803 -0.012 0.000 0.840 241 Q CB -0.039 28.694 28.738 -0.008 0.000 0.898 241 Q HN 0.573 nan 8.270 nan 0.000 0.430 242 V N 0.854 120.779 119.914 0.019 0.000 2.490 242 V HA -0.230 3.896 4.120 0.010 0.000 0.250 242 V C 2.230 178.369 176.094 0.075 0.000 1.061 242 V CA 1.714 64.058 62.300 0.074 0.000 1.064 242 V CB -0.934 30.940 31.823 0.084 0.000 0.670 242 V HN 0.450 nan 8.190 nan 0.000 0.461 243 A N -0.389 122.463 122.820 0.053 0.000 1.984 243 A HA -0.065 4.261 4.320 0.010 0.000 0.214 243 A C 2.145 179.873 177.584 0.240 0.000 1.173 243 A CA 1.112 53.228 52.037 0.130 0.000 0.673 243 A CB -0.311 18.662 19.000 -0.046 0.000 0.830 243 A HN 0.471 nan 8.150 nan 0.000 0.453 244 E N -0.744 119.541 120.200 0.143 0.000 2.153 244 E HA -0.121 4.235 4.350 0.010 0.000 0.194 244 E C 1.997 178.610 176.600 0.022 0.000 0.988 244 E CA 1.180 57.655 56.400 0.125 0.000 0.811 244 E CB -0.133 29.620 29.700 0.090 0.000 0.746 244 E HN 0.432 nan 8.360 nan 0.000 0.466 245 M N -0.551 119.000 119.600 -0.081 0.000 2.123 245 M HA -0.079 4.408 4.480 0.010 0.000 0.263 245 M C 2.202 178.353 176.300 -0.247 0.000 1.069 245 M CA 0.923 56.048 55.300 -0.292 0.000 1.133 245 M CB -0.597 31.582 32.600 -0.702 0.000 1.356 245 M HN 0.065 nan 8.290 nan 0.000 0.415 246 V N 0.312 120.163 119.914 -0.105 0.000 2.343 246 V HA -0.235 3.891 4.120 0.010 0.000 0.247 246 V C 2.379 178.476 176.094 0.006 0.000 1.051 246 V CA 1.397 63.702 62.300 0.009 0.000 1.036 246 V CB -0.696 31.216 31.823 0.149 0.000 0.654 246 V HN 0.296 nan 8.190 nan 0.000 0.451 247 I N -0.150 120.437 120.570 0.029 0.000 2.252 247 I HA -0.135 4.041 4.170 0.010 0.000 0.245 247 I C 2.456 178.511 176.117 -0.103 0.000 1.102 247 I CA 1.615 62.842 61.300 -0.121 0.000 1.385 247 I CB -0.303 37.591 38.000 -0.177 0.000 1.064 247 I HN 0.244 nan 8.210 nan 0.000 0.414 248 E N 0.450 120.615 120.200 -0.058 0.000 2.072 248 E HA -0.215 4.141 4.350 0.010 0.000 0.190 248 E C 2.118 178.687 176.600 -0.052 0.000 0.982 248 E CA 0.644 57.016 56.400 -0.047 0.000 0.803 248 E CB -0.385 29.299 29.700 -0.027 0.000 0.755 248 E HN 0.409 nan 8.360 nan 0.000 0.453 249 K N 1.058 121.417 120.400 -0.069 0.000 2.057 249 K HA -0.078 4.249 4.320 0.010 0.000 0.207 249 K C 1.951 178.530 176.600 -0.035 0.000 1.049 249 K CA 1.177 57.430 56.287 -0.057 0.000 0.931 249 K CB -0.073 32.393 32.500 -0.057 0.000 0.714 249 K HN 0.042 nan 8.250 nan 0.000 0.440 250 A N 1.283 124.081 122.820 -0.037 0.000 1.969 250 A HA -0.119 4.207 4.320 0.010 0.000 0.218 250 A C 2.009 179.569 177.584 -0.041 0.000 1.169 250 A CA 1.316 53.334 52.037 -0.032 0.000 0.635 250 A CB -0.234 18.735 19.000 -0.053 0.000 0.810 250 A HN 0.313 nan 8.150 nan 0.000 0.445 251 K N -0.591 119.774 120.400 -0.058 0.000 2.097 251 K HA -0.101 4.225 4.320 0.010 0.000 0.206 251 K C 2.163 178.766 176.600 0.005 0.000 1.049 251 K CA 1.096 57.355 56.287 -0.048 0.000 0.933 251 K CB -0.114 32.345 32.500 -0.068 0.000 0.717 251 K HN 0.280 nan 8.250 nan 0.000 0.442 252 R N 0.780 121.283 120.500 0.005 0.000 2.092 252 R HA -0.038 4.308 4.340 0.010 0.000 0.231 252 R C 2.224 178.543 176.300 0.030 0.000 1.119 252 R CA 0.972 57.088 56.100 0.026 0.000 0.970 252 R CB -0.623 29.655 30.300 -0.037 0.000 0.864 252 R HN 0.254 nan 8.270 nan 0.000 0.440 253 L N 0.437 121.657 121.223 -0.005 0.000 2.291 253 L HA -0.051 4.295 4.340 0.010 0.000 0.214 253 L C 2.244 179.164 176.870 0.083 0.000 1.120 253 L CA 0.442 55.295 54.840 0.022 0.000 0.799 253 L CB -0.251 41.836 42.059 0.048 0.000 0.925 253 L HN -0.102 nan 8.230 nan 0.000 0.446 254 V N -0.377 119.575 119.914 0.063 0.000 2.591 254 V HA -0.158 3.968 4.120 0.010 0.000 0.249 254 V C 2.226 178.371 176.094 0.085 0.000 1.053 254 V CA 1.218 63.551 62.300 0.055 0.000 1.068 254 V CB -0.252 31.576 31.823 0.008 0.000 0.689 254 V HN 0.430 nan 8.190 nan 0.000 0.462 255 E N -0.218 120.059 120.200 0.129 0.000 2.160 255 E HA -0.222 4.134 4.350 0.010 0.000 0.195 255 E C 1.411 178.071 176.600 0.099 0.000 0.991 255 E CA 1.322 57.800 56.400 0.130 0.000 0.810 255 E CB -0.122 29.686 29.700 0.181 0.000 0.742 255 E HN 0.713 nan 8.360 nan 0.000 0.466 256 H N 0.113 119.197 119.070 0.023 0.000 2.537 256 H HA 0.220 4.783 4.556 0.010 0.000 0.295 256 H C -0.516 174.836 175.328 0.041 0.000 1.054 256 H CA -0.082 55.987 56.048 0.035 0.000 1.156 256 H CB 0.016 29.805 29.762 0.046 0.000 1.468 256 H HN -0.025 nan 8.280 nan 0.000 0.551 257 K N 0.845 121.314 120.400 0.116 0.000 3.244 257 K HA -0.205 4.122 4.320 0.010 0.000 0.270 257 K C -0.747 175.900 176.600 0.078 0.000 1.016 257 K CA 0.501 56.831 56.287 0.072 0.000 0.754 257 K CB -1.067 31.460 32.500 0.046 0.000 1.326 257 K HN 0.394 nan 8.250 nan 0.000 0.465 258 K N 0.925 121.376 120.400 0.085 0.000 2.316 258 K HA 0.266 4.592 4.320 0.010 0.000 0.251 258 K C -0.711 175.916 176.600 0.046 0.000 0.934 258 K CA -1.086 55.244 56.287 0.072 0.000 0.802 258 K CB 1.574 34.133 32.500 0.100 0.000 1.171 258 K HN 0.023 nan 8.250 nan 0.000 0.426 259 D N 2.404 122.822 120.400 0.031 0.000 2.317 259 D HA 0.162 4.808 4.640 0.010 0.000 0.252 259 D C -0.345 175.963 176.300 0.014 0.000 1.174 259 D CA -0.031 53.976 54.000 0.012 0.000 0.866 259 D CB 1.342 42.140 40.800 -0.004 0.000 1.127 259 D HN 0.049 nan 8.370 nan 0.000 0.467 260 V N 2.889 122.807 119.914 0.007 0.000 2.628 260 V HA 0.479 4.605 4.120 0.010 0.000 0.306 260 V C 0.097 176.191 176.094 0.001 0.000 1.045 260 V CA -0.912 61.395 62.300 0.011 0.000 0.905 260 V CB 1.879 33.710 31.823 0.012 0.000 0.997 260 V HN 0.290 nan 8.190 nan 0.000 0.436 261 I N 4.577 125.155 120.570 0.013 0.000 2.418 261 I HA 0.478 4.654 4.170 0.010 0.000 0.287 261 I C -0.446 175.691 176.117 0.034 0.000 1.008 261 I CA 0.012 61.321 61.300 0.016 0.000 1.104 261 I CB 1.690 39.700 38.000 0.017 0.000 1.264 261 I HN 0.431 nan 8.210 nan 0.000 0.438 262 I N 7.207 127.801 120.570 0.039 0.000 2.337 262 I HA 0.286 4.462 4.170 0.010 0.000 0.285 262 I C -0.494 175.680 176.117 0.095 0.000 1.041 262 I CA -0.441 60.903 61.300 0.074 0.000 1.199 262 I CB 0.629 38.675 38.000 0.076 0.000 1.370 262 I HN 0.321 nan 8.210 nan 0.000 0.470 263 L N 7.256 128.528 121.223 0.081 0.000 2.375 263 L HA 0.256 4.603 4.340 0.010 0.000 0.276 263 L C -0.227 176.688 176.870 0.075 0.000 1.162 263 L CA -0.405 54.477 54.840 0.069 0.000 0.991 263 L CB 0.226 42.314 42.059 0.047 0.000 1.315 263 L HN 0.482 nan 8.230 nan 0.000 0.431 264 L N 2.709 123.988 121.223 0.094 0.000 2.278 264 L HA 0.340 4.686 4.340 0.010 0.000 0.287 264 L C -0.013 176.858 176.870 0.002 0.000 1.072 264 L CA 0.203 55.087 54.840 0.074 0.000 0.819 264 L CB 0.792 42.932 42.059 0.135 0.000 1.176 264 L HN 0.291 nan 8.230 nan 0.000 0.435 265 D N 3.849 124.240 120.400 -0.014 0.000 2.277 265 D HA 0.300 4.946 4.640 0.010 0.000 0.249 265 D C -0.454 175.797 176.300 -0.083 0.000 1.134 265 D CA 0.854 54.827 54.000 -0.046 0.000 0.863 265 D CB 0.840 41.621 40.800 -0.031 0.000 1.143 265 D HN 0.852 nan 8.370 nan 0.000 0.458 266 S N 2.331 117.962 115.700 -0.115 0.000 3.232 266 S HA -0.259 4.217 4.470 0.010 0.000 0.706 266 S C 0.548 175.027 174.600 -0.203 0.000 0.765 266 S CA 0.192 58.299 58.200 -0.154 0.000 1.402 266 S CB -1.567 61.552 63.200 -0.136 0.000 1.062 266 S HN 0.562 nan 8.310 nan 0.000 0.744 267 I N 2.567 122.970 120.570 -0.278 0.000 3.462 267 I HA 0.089 4.265 4.170 0.010 0.000 0.290 267 I C 2.266 178.189 176.117 -0.323 0.000 1.236 267 I CA 1.647 62.721 61.300 -0.378 0.000 1.418 267 I CB 0.004 37.623 38.000 -0.635 0.000 1.102 267 I HN 1.002 nan 8.210 nan 0.000 0.441 268 T N -0.185 114.218 114.554 -0.252 0.000 2.777 268 T HA -0.127 4.230 4.350 0.010 0.000 0.266 268 T C 2.171 176.817 174.700 -0.090 0.000 1.040 268 T CA 1.190 63.211 62.100 -0.132 0.000 1.141 268 T CB -0.175 68.636 68.868 -0.095 0.000 0.868 268 T HN 0.205 nan 8.240 nan 0.000 0.444 269 R N 0.382 120.807 120.500 -0.125 0.000 2.148 269 R HA 0.093 4.439 4.340 0.010 0.000 0.223 269 R C 2.359 178.562 176.300 -0.163 0.000 1.088 269 R CA 0.692 56.709 56.100 -0.138 0.000 0.985 269 R CB -1.022 29.180 30.300 -0.164 0.000 0.880 269 R HN 0.420 nan 8.270 nan 0.000 0.451 270 L N 0.722 121.848 121.223 -0.162 0.000 2.093 270 L HA -0.008 4.338 4.340 0.010 0.000 0.208 270 L C 2.110 178.992 176.870 0.020 0.000 1.085 270 L CA 1.897 56.651 54.840 -0.144 0.000 0.755 270 L CB -0.663 41.273 42.059 -0.205 0.000 0.904 270 L HN 0.079 nan 8.230 nan 0.000 0.435 271 A N -0.571 122.284 122.820 0.060 0.000 1.969 271 A HA -0.139 4.188 4.320 0.010 0.000 0.218 271 A C 2.326 179.992 177.584 0.136 0.000 1.169 271 A CA 1.140 53.285 52.037 0.179 0.000 0.635 271 A CB -0.484 18.628 19.000 0.188 0.000 0.810 271 A HN 0.447 nan 8.150 nan 0.000 0.445 272 R N -0.382 120.145 120.500 0.045 0.000 2.096 272 R HA -0.082 4.265 4.340 0.010 0.000 0.235 272 R C 2.407 178.719 176.300 0.020 0.000 1.127 272 R CA 1.319 57.433 56.100 0.024 0.000 0.968 272 R CB -0.712 29.575 30.300 -0.021 0.000 0.861 272 R HN 0.525 nan 8.270 nan 0.000 0.440 273 A N 0.219 123.022 122.820 -0.029 0.000 1.898 273 A HA -0.148 4.179 4.320 0.010 0.000 0.216 273 A C 1.799 179.353 177.584 -0.050 0.000 1.181 273 A CA 0.991 52.996 52.037 -0.054 0.000 0.620 273 A CB -0.601 18.324 19.000 -0.125 0.000 0.819 273 A HN 0.257 nan 8.150 nan 0.000 0.442 274 Y N 0.273 120.586 120.300 0.022 0.000 2.421 274 Y HA -0.126 4.430 4.550 0.010 0.000 0.292 274 Y C 2.317 178.240 175.900 0.039 0.000 1.136 274 Y CA 1.150 59.268 58.100 0.031 0.000 1.255 274 Y CB -0.395 38.082 38.460 0.028 0.000 0.991 274 Y HN 0.510 nan 8.280 nan 0.000 0.552 275 N N -0.486 118.321 118.700 0.177 0.000 2.300 275 N HA -0.129 4.617 4.740 0.010 0.000 0.179 275 N C 1.399 176.961 175.510 0.086 0.000 1.016 275 N CA 1.603 54.725 53.050 0.120 0.000 0.876 275 N CB 0.128 38.672 38.487 0.094 0.000 0.979 275 N HN 0.399 nan 8.380 nan 0.000 0.432 276 T N -2.783 111.813 114.554 0.071 0.000 3.060 276 T HA 0.115 4.472 4.350 0.010 0.000 0.249 276 T C 1.573 176.303 174.700 0.050 0.000 1.079 276 T CA -0.038 62.093 62.100 0.053 0.000 1.013 276 T CB 0.496 69.389 68.868 0.043 0.000 0.975 276 T HN -0.030 nan 8.240 nan 0.000 0.518 277 V N 0.931 120.881 119.914 0.059 0.000 2.795 277 V HA 0.347 4.474 4.120 0.010 0.000 0.243 277 V C 0.573 176.711 176.094 0.073 0.000 1.069 277 V CA 0.302 62.634 62.300 0.053 0.000 1.089 277 V CB 0.520 32.362 31.823 0.031 0.000 0.756 277 V HN 0.380 nan 8.190 nan 0.000 0.471 278 V N 4.547 124.522 119.914 0.102 0.000 2.383 278 V HA 0.397 4.523 4.120 0.010 0.000 0.275 278 V C -1.809 174.332 176.094 0.077 0.000 1.036 278 V CA -1.293 61.068 62.300 0.101 0.000 0.889 278 V CB 0.890 32.795 31.823 0.136 0.000 0.985 278 V HN 0.457 nan 8.190 nan 0.000 0.459 279 P HA 0.612 nan 4.420 nan 0.000 0.282 279 P C -0.054 177.273 177.300 0.045 0.000 1.287 279 P CA 0.283 63.412 63.100 0.048 0.000 0.792 279 P CB 0.813 32.537 31.700 0.040 0.000 1.163 285 L N 2.682 123.912 121.223 0.013 0.000 2.410 285 L HA 0.739 5.086 4.340 0.010 0.000 0.273 285 L C 0.355 177.233 176.870 0.013 0.000 1.152 285 L CA 1.660 56.509 54.840 0.016 0.000 0.855 285 L CB 0.277 42.347 42.059 0.018 0.000 1.129 285 L HN 0.579 nan 8.230 nan 0.000 0.463 286 T N 0.404 114.966 114.554 0.014 0.000 3.170 286 T HA 0.532 4.889 4.350 0.010 0.000 0.315 286 T C 0.520 175.228 174.700 0.014 0.000 0.967 286 T CA 0.279 62.386 62.100 0.012 0.000 1.024 286 T CB 0.739 69.611 68.868 0.007 0.000 1.018 286 T HN 1.043 nan 8.240 nan 0.000 0.449 287 G N 2.402 111.211 108.800 0.015 0.000 2.159 287 G HA2 0.084 4.050 3.960 0.010 0.000 0.256 287 G HA3 0.084 4.050 3.960 0.010 0.000 0.256 287 G C 1.313 176.225 174.900 0.021 0.000 0.977 287 G CA 1.040 46.150 45.100 0.017 0.000 0.652 287 G HN 2.234 nan 8.290 nan 0.000 0.531 288 G N -2.191 106.622 108.800 0.021 0.000 2.493 288 G HA2 0.102 4.068 3.960 0.010 0.000 0.206 288 G HA3 0.102 4.068 3.960 0.010 0.000 0.206 288 G C 1.220 176.137 174.900 0.029 0.000 1.109 288 G CA 1.224 46.338 45.100 0.024 0.000 0.689 288 G HN 2.172 nan 8.290 nan 0.000 0.516 289 V N 0.321 120.254 119.914 0.033 0.000 3.185 289 V HA 0.659 4.786 4.120 0.010 0.000 0.305 289 V C 0.239 176.354 176.094 0.035 0.000 1.090 289 V CA 0.051 62.375 62.300 0.039 0.000 1.107 289 V CB 1.611 33.461 31.823 0.044 0.000 1.061 289 V HN 0.410 nan 8.190 nan 0.000 0.480 290 D N 1.234 121.658 120.400 0.041 0.000 2.175 290 D HA 0.636 5.282 4.640 0.010 0.000 0.248 290 D C 0.831 177.149 176.300 0.030 0.000 1.047 290 D CA 0.138 54.160 54.000 0.036 0.000 0.883 290 D CB 1.917 42.745 40.800 0.046 0.000 1.180 290 D HN 0.830 nan 8.370 nan 0.000 0.438 291 A N 4.119 126.950 122.820 0.019 0.000 1.940 291 A HA -0.224 4.103 4.320 0.010 0.000 0.219 291 A C 1.864 179.456 177.584 0.012 0.000 1.176 291 A CA 1.666 53.708 52.037 0.008 0.000 0.631 291 A CB -0.752 18.248 19.000 0.000 0.000 0.814 291 A HN 0.819 nan 8.150 nan 0.000 0.446 292 N N -0.379 118.336 118.700 0.025 0.000 2.085 292 N HA -0.081 4.666 4.740 0.010 0.000 0.191 292 N C 2.014 177.567 175.510 0.071 0.000 1.058 292 N CA 1.386 54.461 53.050 0.042 0.000 0.849 292 N CB -0.302 38.212 38.487 0.046 0.000 1.038 292 N HN 0.324 nan 8.380 nan 0.000 0.434 293 A N 1.814 124.678 122.820 0.075 0.000 1.853 293 A HA -0.286 4.040 4.320 0.010 0.000 0.255 293 A C 2.218 179.838 177.584 0.060 0.000 2.273 293 A CA 2.283 54.373 52.037 0.088 0.000 0.797 293 A CB -1.660 17.400 19.000 0.100 0.000 0.844 293 A HN 0.501 nan 8.150 nan 0.000 0.520 294 L N -1.342 119.913 121.223 0.053 0.000 2.263 294 L HA -0.276 4.071 4.340 0.010 0.000 0.216 294 L C 2.526 179.398 176.870 0.003 0.000 1.111 294 L CA 1.634 56.488 54.840 0.024 0.000 0.773 294 L CB -0.644 41.395 42.059 -0.034 0.000 0.906 294 L HN 0.756 nan 8.230 nan 0.000 0.439 295 H N 0.320 119.346 119.070 -0.072 0.000 2.319 295 H HA -0.166 4.396 4.556 0.009 0.000 0.299 295 H C 2.271 177.538 175.328 -0.101 0.000 1.092 295 H CA 1.422 57.425 56.048 -0.076 0.000 1.302 295 H CB 0.260 29.989 29.762 -0.056 0.000 1.373 295 H HN 0.262 nan 8.280 nan 0.000 0.497 296 R N -0.098 120.132 120.500 -0.450 0.000 2.073 296 R HA -0.067 4.280 4.340 0.010 0.000 0.234 296 R C -0.457 175.522 176.300 -0.534 0.000 1.134 296 R CA 1.286 56.965 56.100 -0.701 0.000 0.952 296 R CB -1.662 28.016 30.300 -1.037 0.000 0.850 296 R HN 0.470 nan 8.270 nan 0.000 0.433 297 P HA -0.106 nan 4.420 nan 0.000 0.218 297 P C 1.054 178.567 177.300 0.355 0.000 1.148 297 P CA 1.274 64.412 63.100 0.062 0.000 0.822 297 P CB 0.022 31.883 31.700 0.268 0.000 0.784 298 K N -0.638 119.901 120.400 0.231 0.000 2.097 298 K HA -0.045 4.281 4.320 0.010 0.000 0.205 298 K C 2.322 179.028 176.600 0.176 0.000 1.050 298 K CA 0.916 57.347 56.287 0.239 0.000 0.938 298 K CB -0.186 32.319 32.500 0.008 0.000 0.718 298 K HN -0.145 nan 8.250 nan 0.000 0.442 299 R N -0.787 119.721 120.500 0.013 0.000 2.115 299 R HA -0.072 4.274 4.340 0.010 0.000 0.226 299 R C 2.076 178.394 176.300 0.031 0.000 1.100 299 R CA 1.125 57.199 56.100 -0.044 0.000 0.980 299 R CB -0.176 29.987 30.300 -0.228 0.000 0.875 299 R HN 0.228 nan 8.270 nan 0.000 0.445 300 F N 0.046 119.980 119.950 -0.026 0.000 2.084 300 F HA -0.207 4.327 4.527 0.011 0.000 0.296 300 F C 1.922 177.792 175.800 0.117 0.000 1.111 300 F CA 1.597 59.621 58.000 0.040 0.000 1.224 300 F CB -0.452 38.597 39.000 0.082 0.000 0.991 300 F HN -0.025 nan 8.300 nan 0.000 0.471 301 F N 0.591 120.750 119.950 0.349 0.000 2.206 301 F HA 0.047 4.580 4.527 0.010 0.000 0.298 301 F C 2.234 178.081 175.800 0.078 0.000 1.090 301 F CA 1.241 59.382 58.000 0.236 0.000 1.323 301 F CB -0.639 38.541 39.000 0.300 0.000 1.028 301 F HN -0.007 nan 8.300 nan 0.000 0.492 302 G N -0.501 108.285 108.800 -0.022 0.000 2.776 302 G HA2 -0.056 3.910 3.960 0.010 0.000 0.209 302 G HA3 -0.056 3.910 3.960 0.010 0.000 0.209 302 G C 1.591 176.375 174.900 -0.193 0.000 1.145 302 G CA 0.505 45.507 45.100 -0.164 0.000 0.791 302 G HN 0.521 nan 8.290 nan 0.000 0.530 303 A N 0.671 123.367 122.820 -0.207 0.000 1.968 303 A HA 0.537 4.864 4.320 0.010 0.000 0.217 303 A C 1.858 179.306 177.584 -0.227 0.000 1.169 303 A CA 0.977 52.875 52.037 -0.233 0.000 0.638 303 A CB -0.429 18.398 19.000 -0.289 0.000 0.812 303 A HN 0.813 nan 8.150 nan 0.000 0.446 304 A N 1.070 123.735 122.820 -0.258 0.000 2.545 304 A HA 0.444 4.770 4.320 0.010 0.000 0.253 304 A C 0.621 178.102 177.584 -0.171 0.000 1.074 304 A CA 0.334 52.242 52.037 -0.215 0.000 0.760 304 A CB -0.308 18.546 19.000 -0.244 0.000 1.005 304 A HN 0.750 nan 8.150 nan 0.000 0.506 305 R N 1.555 121.985 120.500 -0.116 0.000 2.716 305 R HA 0.471 4.817 4.340 0.010 0.000 0.271 305 R C -1.455 174.818 176.300 -0.045 0.000 1.028 305 R CA -1.026 55.027 56.100 -0.078 0.000 0.883 305 R CB 0.903 31.154 30.300 -0.082 0.000 1.250 305 R HN 0.458 nan 8.270 nan 0.000 0.465 306 N N 1.011 119.698 118.700 -0.022 0.000 2.469 306 N HA 0.251 4.997 4.740 0.010 0.000 0.253 306 N C -0.891 174.611 175.510 -0.014 0.000 0.970 306 N CA -0.487 52.559 53.050 -0.008 0.000 0.940 306 N CB 1.627 40.123 38.487 0.016 0.000 1.128 306 N HN 0.484 nan 8.380 nan 0.000 0.503 307 V N 2.959 122.866 119.914 -0.012 0.000 2.732 307 V HA 0.133 4.259 4.120 0.010 0.000 0.297 307 V C 1.688 177.779 176.094 -0.005 0.000 1.060 307 V CA -0.282 62.012 62.300 -0.010 0.000 1.038 307 V CB 1.489 33.309 31.823 -0.006 0.000 1.003 307 V HN 0.715 nan 8.190 nan 0.000 0.481 308 E N 1.973 122.170 120.200 -0.005 0.000 2.060 308 E HA -0.120 4.236 4.350 0.010 0.000 0.189 308 E C 1.857 178.457 176.600 -0.000 0.000 0.974 308 E CA 0.796 57.194 56.400 -0.004 0.000 0.808 308 E CB 0.200 29.896 29.700 -0.005 0.000 0.768 308 E HN 0.878 nan 8.360 nan 0.000 0.453 309 E N 0.166 120.367 120.200 0.001 0.000 2.268 309 E HA -0.006 4.350 4.350 0.010 0.000 0.195 309 E C 0.739 177.343 176.600 0.006 0.000 0.995 309 E CA 0.914 57.316 56.400 0.002 0.000 0.836 309 E CB 0.349 30.049 29.700 0.000 0.000 0.763 309 E HN 0.202 nan 8.360 nan 0.000 0.491 310 G N -0.538 108.267 108.800 0.008 0.000 2.318 310 G HA2 0.395 4.361 3.960 0.010 0.000 0.302 310 G HA3 0.395 4.361 3.960 0.010 0.000 0.302 310 G C -0.106 174.804 174.900 0.018 0.000 1.633 310 G CA -0.001 45.108 45.100 0.014 0.000 0.965 310 G HN 0.675 nan 8.290 nan 0.000 0.698 311 G N -0.833 107.979 108.800 0.019 0.000 2.758 311 G HA2 0.503 4.470 3.960 0.010 0.000 0.686 311 G HA3 0.503 4.470 3.960 0.010 0.000 0.686 311 G C 0.067 174.971 174.900 0.007 0.000 1.389 311 G CA 0.656 45.768 45.100 0.020 0.000 0.845 311 G HN 2.840 nan 8.290 nan 0.000 0.572 312 S N -0.907 114.793 115.700 0.001 0.000 2.537 312 S HA 0.666 5.143 4.470 0.010 0.000 0.271 312 S C -1.142 173.445 174.600 -0.022 0.000 1.148 312 S CA -0.352 57.840 58.200 -0.013 0.000 0.868 312 S CB 1.998 65.192 63.200 -0.011 0.000 1.115 312 S HN 2.144 nan 8.310 nan 0.000 0.461 313 L N 3.244 124.443 121.223 -0.041 0.000 2.280 313 L HA 0.741 5.088 4.340 0.010 0.000 0.287 313 L C 0.065 176.895 176.870 -0.066 0.000 1.023 313 L CA 0.304 55.110 54.840 -0.057 0.000 0.819 313 L CB 1.365 43.372 42.059 -0.087 0.000 1.212 313 L HN 1.024 nan 8.230 nan 0.000 0.420 314 T N 4.088 118.613 114.554 -0.049 0.000 2.824 314 T HA 0.732 5.088 4.350 0.010 0.000 0.280 314 T C -0.341 174.346 174.700 -0.020 0.000 0.995 314 T CA -0.490 61.583 62.100 -0.044 0.000 1.009 314 T CB 0.754 69.602 68.868 -0.035 0.000 0.955 314 T HN 0.479 nan 8.240 nan 0.000 0.452 315 I N 4.283 124.853 120.570 0.001 0.000 2.499 315 I HA 0.385 4.561 4.170 0.010 0.000 0.288 315 I C -0.634 175.589 176.117 0.176 0.000 1.048 315 I CA -1.118 60.239 61.300 0.095 0.000 1.062 315 I CB 2.089 40.167 38.000 0.131 0.000 1.238 315 I HN 0.574 nan 8.210 nan 0.000 0.426 316 I N 5.972 126.629 120.570 0.145 0.000 2.557 316 I HA 0.433 4.610 4.170 0.010 0.000 0.277 316 I C 0.581 176.747 176.117 0.083 0.000 1.106 316 I CA -0.271 61.100 61.300 0.117 0.000 1.180 316 I CB 0.579 38.612 38.000 0.055 0.000 1.392 316 I HN 0.500 nan 8.210 nan 0.000 0.506 317 A N 4.236 127.100 122.820 0.073 0.000 2.286 317 A HA 0.723 5.050 4.320 0.010 0.000 0.286 317 A C 0.555 178.048 177.584 -0.152 0.000 1.097 317 A CA -0.256 51.735 52.037 -0.077 0.000 0.821 317 A CB 0.527 19.383 19.000 -0.241 0.000 1.076 317 A HN 0.656 nan 8.150 nan 0.000 0.490 318 T N -0.914 113.542 114.554 -0.163 0.000 2.797 318 T HA 0.704 5.060 4.350 0.010 0.000 0.279 318 T C -0.331 174.246 174.700 -0.205 0.000 0.991 318 T CA -0.004 61.999 62.100 -0.161 0.000 0.979 318 T CB 1.399 70.199 68.868 -0.114 0.000 0.943 318 T HN 1.435 nan 8.240 nan 0.000 0.444 319 A N 4.369 127.070 122.820 -0.198 0.000 2.304 319 A HA 0.717 5.043 4.320 0.010 0.000 0.323 319 A C 0.020 177.483 177.584 -0.201 0.000 1.195 319 A CA -0.985 50.941 52.037 -0.185 0.000 0.826 319 A CB 0.561 19.516 19.000 -0.075 0.000 1.184 319 A HN 0.960 nan 8.150 nan 0.000 0.496 320 L N 2.808 123.934 121.223 -0.163 0.000 2.397 320 L HA 0.388 4.734 4.340 0.010 0.000 0.271 320 L C -0.330 176.427 176.870 -0.189 0.000 1.148 320 L CA -0.177 54.571 54.840 -0.153 0.000 0.825 320 L CB 0.621 42.615 42.059 -0.108 0.000 1.117 320 L HN 0.490 nan 8.230 nan 0.000 0.456 321 I N 1.768 122.229 120.570 -0.181 0.000 2.802 321 I HA 0.228 4.404 4.170 0.010 0.000 0.298 321 I C -0.686 175.370 176.117 -0.102 0.000 1.176 321 I CA -0.390 60.804 61.300 -0.178 0.000 1.025 321 I CB 2.059 39.900 38.000 -0.265 0.000 1.243 321 I HN 0.659 nan 8.210 nan 0.000 0.424 322 D N 4.020 124.378 120.400 -0.069 0.000 3.187 322 D HA -0.130 4.516 4.640 0.010 0.000 0.244 322 D C 0.485 176.758 176.300 -0.044 0.000 1.114 322 D CA 0.881 54.854 54.000 -0.045 0.000 0.920 322 D CB -0.237 40.538 40.800 -0.040 0.000 0.970 322 D HN 0.709 nan 8.370 nan 0.000 0.418 323 T N -1.070 113.461 114.554 -0.038 0.000 2.989 323 T HA 0.369 4.725 4.350 0.010 0.000 0.250 323 T C 1.234 175.917 174.700 -0.029 0.000 0.981 323 T CA 0.506 62.582 62.100 -0.039 0.000 0.980 323 T CB 1.176 70.016 68.868 -0.045 0.000 1.133 323 T HN 0.648 nan 8.240 nan 0.000 0.489 324 G N 1.793 110.580 108.800 -0.020 0.000 2.270 324 G HA2 -0.077 3.890 3.960 0.010 0.000 0.224 324 G HA3 -0.077 3.890 3.960 0.010 0.000 0.224 324 G C -0.048 174.846 174.900 -0.010 0.000 1.079 324 G CA 0.147 45.239 45.100 -0.014 0.000 0.807 324 G HN 0.701 nan 8.290 nan 0.000 0.492 325 S N -1.187 114.509 115.700 -0.006 0.000 2.668 325 S HA 0.631 5.107 4.470 0.010 0.000 0.277 325 S C 1.260 175.866 174.600 0.010 0.000 1.170 325 S CA -0.107 58.093 58.200 -0.001 0.000 0.994 325 S CB 1.009 64.205 63.200 -0.007 0.000 1.051 325 S HN 0.260 nan 8.310 nan 0.000 0.484 326 K N 3.245 123.654 120.400 0.014 0.000 2.026 326 K HA -0.033 4.293 4.320 0.010 0.000 0.208 326 K C 2.011 178.629 176.600 0.031 0.000 1.048 326 K CA 1.954 58.255 56.287 0.022 0.000 0.929 326 K CB -0.237 32.275 32.500 0.020 0.000 0.713 326 K HN 0.730 nan 8.250 nan 0.000 0.439 327 M N 0.892 120.509 119.600 0.027 0.000 2.080 327 M HA -0.235 4.252 4.480 0.010 0.000 0.260 327 M C 1.529 177.855 176.300 0.043 0.000 1.068 327 M CA 1.840 57.161 55.300 0.035 0.000 1.109 327 M CB -0.126 32.491 32.600 0.029 0.000 1.342 327 M HN 0.080 nan 8.290 nan 0.000 0.405 328 D N -0.011 120.406 120.400 0.028 0.000 2.263 328 D HA -0.152 4.494 4.640 0.010 0.000 0.208 328 D C 1.392 177.720 176.300 0.047 0.000 0.971 328 D CA 1.209 55.223 54.000 0.023 0.000 0.867 328 D CB 0.083 40.880 40.800 -0.006 0.000 0.929 328 D HN 0.563 nan 8.370 nan 0.000 0.492 329 E N -1.182 119.052 120.200 0.057 0.000 2.431 329 E HA 0.034 4.391 4.350 0.010 0.000 0.200 329 E C 2.059 178.731 176.600 0.120 0.000 0.995 329 E CA -0.144 56.310 56.400 0.090 0.000 0.915 329 E CB 0.786 30.524 29.700 0.063 0.000 0.930 329 E HN 0.023 nan 8.360 nan 0.000 0.496 330 V N 0.834 120.802 119.914 0.091 0.000 2.548 330 V HA -0.187 3.940 4.120 0.010 0.000 0.249 330 V C 1.957 178.114 176.094 0.105 0.000 1.055 330 V CA 1.081 63.429 62.300 0.080 0.000 1.065 330 V CB -0.158 31.697 31.823 0.054 0.000 0.681 330 V HN 0.234 nan 8.190 nan 0.000 0.462 331 I N -0.768 119.890 120.570 0.146 0.000 2.179 331 I HA -0.273 3.903 4.170 0.010 0.000 0.242 331 I C 2.309 178.624 176.117 0.331 0.000 1.088 331 I CA 1.839 63.281 61.300 0.236 0.000 1.357 331 I CB -0.465 37.672 38.000 0.229 0.000 1.051 331 I HN 0.386 nan 8.210 nan 0.000 0.409 332 Y N 1.076 121.458 120.300 0.137 0.000 2.293 332 Y HA -0.198 4.358 4.550 0.010 0.000 0.291 332 Y C 2.376 178.342 175.900 0.110 0.000 1.137 332 Y CA 1.478 59.650 58.100 0.120 0.000 1.202 332 Y CB -0.240 38.249 38.460 0.048 0.000 0.990 332 Y HN 0.221 nan 8.280 nan 0.000 0.537 333 E N 0.016 120.244 120.200 0.047 0.000 2.409 333 E HA -0.166 4.190 4.350 0.010 0.000 0.198 333 E C 1.107 177.659 176.600 -0.081 0.000 1.024 333 E CA 0.925 57.298 56.400 -0.045 0.000 0.861 333 E CB 0.160 29.875 29.700 0.025 0.000 0.788 333 E HN 0.614 nan 8.360 nan 0.000 0.521 334 E N -1.271 118.891 120.200 -0.063 0.000 2.465 334 E HA 0.034 4.390 4.350 0.010 0.000 0.209 334 E C 0.764 177.208 176.600 -0.261 0.000 0.951 334 E CA -0.038 56.270 56.400 -0.154 0.000 0.997 334 E CB 0.243 29.834 29.700 -0.180 0.000 1.025 334 E HN 0.232 nan 8.360 nan 0.000 0.500 335 F N 1.230 121.118 119.950 -0.104 0.000 2.695 335 F HA 0.181 4.713 4.527 0.009 0.000 0.303 335 F C 0.912 176.642 175.800 -0.117 0.000 1.091 335 F CA 0.010 57.965 58.000 -0.076 0.000 1.300 335 F CB 0.650 39.597 39.000 -0.088 0.000 1.071 335 F HN -0.406 nan 8.300 nan 0.000 0.578 336 K N 0.520 120.853 120.400 -0.112 0.000 2.379 336 K HA 0.303 4.629 4.320 0.010 0.000 0.284 336 K C 1.081 177.666 176.600 -0.026 0.000 1.044 336 K CA 0.861 57.054 56.287 -0.158 0.000 0.974 336 K CB 0.694 33.010 32.500 -0.308 0.000 0.962 336 K HN 0.360 nan 8.250 nan 0.000 0.474 337 G N 1.827 110.649 108.800 0.036 0.000 2.336 337 G HA2 -0.385 3.581 3.960 0.010 0.000 0.233 337 G HA3 -0.385 3.581 3.960 0.010 0.000 0.233 337 G C 1.110 176.065 174.900 0.091 0.000 1.053 337 G CA 0.659 45.792 45.100 0.055 0.000 0.625 337 G HN 0.653 nan 8.290 nan 0.000 0.511 338 T N -0.261 114.371 114.554 0.129 0.000 2.849 338 T HA 0.303 4.659 4.350 0.010 0.000 0.270 338 T C 1.565 176.383 174.700 0.196 0.000 1.066 338 T CA 1.682 63.880 62.100 0.164 0.000 1.130 338 T CB -0.207 68.800 68.868 0.232 0.000 0.864 338 T HN 1.624 nan 8.240 nan 0.000 0.481 339 G N 1.975 110.960 108.800 0.310 0.000 2.356 339 G HA2 0.419 4.385 3.960 0.010 0.000 0.298 339 G HA3 0.419 4.385 3.960 0.010 0.000 0.298 339 G C 0.332 175.314 174.900 0.138 0.000 1.145 339 G CA -0.817 44.444 45.100 0.268 0.000 0.850 339 G HN 0.443 nan 8.290 nan 0.000 0.487 340 N N 0.984 119.728 118.700 0.074 0.000 2.434 340 N HA 0.099 4.845 4.740 0.010 0.000 0.196 340 N C 0.337 175.874 175.510 0.046 0.000 1.183 340 N CA 0.172 53.270 53.050 0.080 0.000 0.849 340 N CB 0.412 38.976 38.487 0.127 0.000 0.992 340 N HN 0.317 nan 8.380 nan 0.000 0.460 341 M N 0.971 120.603 119.600 0.054 0.000 2.365 341 M HA 0.228 4.715 4.480 0.010 0.000 0.288 341 M C -2.078 174.254 176.300 0.054 0.000 1.152 341 M CA -0.226 55.088 55.300 0.023 0.000 0.948 341 M CB 2.221 34.802 32.600 -0.032 0.000 1.729 341 M HN 0.437 nan 8.290 nan 0.000 0.487 342 E N 3.796 124.015 120.200 0.031 0.000 2.343 342 E HA 0.723 5.079 4.350 0.010 0.000 0.278 342 E C -1.964 174.626 176.600 -0.017 0.000 0.910 342 E CA -1.060 55.337 56.400 -0.004 0.000 0.757 342 E CB 3.163 32.869 29.700 0.010 0.000 1.218 342 E HN 0.628 nan 8.360 nan 0.000 0.435 343 L N 2.302 123.473 121.223 -0.087 0.000 2.482 343 L HA 0.478 4.825 4.340 0.010 0.000 0.269 343 L C -1.736 175.083 176.870 -0.085 0.000 0.967 343 L CA -0.466 54.359 54.840 -0.024 0.000 0.851 343 L CB 1.387 43.438 42.059 -0.013 0.000 1.242 343 L HN 0.691 nan 8.230 nan 0.000 0.404 344 H N 4.442 123.507 119.070 -0.008 0.000 2.481 344 H HA 0.606 5.169 4.556 0.011 0.000 0.339 344 H C -0.660 174.661 175.328 -0.010 0.000 1.131 344 H CA -0.095 55.946 56.048 -0.012 0.000 1.301 344 H CB 1.364 31.124 29.762 -0.004 0.000 1.476 344 H HN 0.463 nan 8.280 nan 0.000 0.529 345 L N 1.131 122.402 121.223 0.080 0.000 2.346 345 L HA 0.431 4.777 4.340 0.010 0.000 0.274 345 L C 0.053 176.950 176.870 0.044 0.000 1.007 345 L CA -0.745 54.124 54.840 0.049 0.000 0.818 345 L CB 1.946 44.012 42.059 0.012 0.000 1.284 345 L HN 0.509 nan 8.230 nan 0.000 0.424 346 S N 1.828 117.550 115.700 0.037 0.000 2.482 346 S HA 0.326 4.802 4.470 0.010 0.000 0.303 346 S C 0.764 175.371 174.600 0.011 0.000 1.091 346 S CA -0.680 57.534 58.200 0.022 0.000 1.057 346 S CB 1.813 65.027 63.200 0.023 0.000 1.031 346 S HN 0.729 nan 8.310 nan 0.000 0.485 347 R N 3.408 123.908 120.500 0.001 0.000 2.081 347 R HA -0.042 4.305 4.340 0.010 0.000 0.235 347 R C 1.481 177.779 176.300 -0.004 0.000 1.131 347 R CA 1.628 57.727 56.100 -0.002 0.000 0.960 347 R CB -0.342 29.953 30.300 -0.009 0.000 0.856 347 R HN 0.710 nan 8.270 nan 0.000 0.436 348 K N 0.233 120.630 120.400 -0.005 0.000 2.063 348 K HA -0.128 4.199 4.320 0.010 0.000 0.208 348 K C 2.139 178.730 176.600 -0.015 0.000 1.048 348 K CA 1.735 58.016 56.287 -0.010 0.000 0.928 348 K CB -0.208 32.287 32.500 -0.008 0.000 0.713 348 K HN 0.278 nan 8.250 nan 0.000 0.442 349 I N 0.834 121.399 120.570 -0.009 0.000 2.546 349 I HA -0.174 4.002 4.170 0.010 0.000 0.255 349 I C 2.286 178.383 176.117 -0.035 0.000 1.163 349 I CA 0.673 61.962 61.300 -0.018 0.000 1.457 349 I CB -0.295 37.706 38.000 0.002 0.000 1.092 349 I HN 0.100 nan 8.210 nan 0.000 0.434 350 A N 0.322 123.134 122.820 -0.014 0.000 2.167 350 A HA -0.069 4.257 4.320 0.010 0.000 0.214 350 A C 2.113 179.681 177.584 -0.026 0.000 1.151 350 A CA 0.792 52.827 52.037 -0.004 0.000 0.735 350 A CB -0.222 18.798 19.000 0.033 0.000 0.802 350 A HN 0.282 nan 8.150 nan 0.000 0.467 351 E N 0.753 120.932 120.200 -0.035 0.000 2.046 351 E HA -0.080 4.277 4.350 0.010 0.000 0.190 351 E C 0.673 177.234 176.600 -0.064 0.000 0.982 351 E CA 0.759 57.138 56.400 -0.035 0.000 0.800 351 E CB -0.214 29.470 29.700 -0.027 0.000 0.756 351 E HN 0.366 nan 8.360 nan 0.000 0.449 352 K N 1.024 121.370 120.400 -0.090 0.000 2.745 352 K HA 0.138 4.465 4.320 0.010 0.000 0.223 352 K C 0.107 176.579 176.600 -0.213 0.000 1.057 352 K CA -0.173 56.045 56.287 -0.116 0.000 1.217 352 K CB 0.103 32.547 32.500 -0.093 0.000 0.993 352 K HN 0.116 nan 8.250 nan 0.000 0.478 353 R N -0.497 119.833 120.500 -0.282 0.000 4.000 353 R HA -0.151 4.195 4.340 0.010 0.000 0.348 353 R C -0.307 175.367 176.300 -1.044 0.000 1.204 353 R CA 0.606 56.309 56.100 -0.662 0.000 0.987 353 R CB -1.983 27.997 30.300 -0.533 0.000 1.446 353 R HN -0.017 nan 8.270 nan 0.000 0.555 354 V N 2.250 121.860 119.914 -0.506 0.000 2.377 354 V HA -0.014 4.112 4.120 0.010 0.000 0.254 354 V C 1.361 177.322 176.094 -0.222 0.000 1.060 354 V CA 0.447 62.542 62.300 -0.341 0.000 1.068 354 V CB -0.169 31.563 31.823 -0.153 0.000 1.113 354 V HN 0.092 nan 8.190 nan 0.000 0.484 355 F N 5.199 125.146 119.950 -0.004 0.000 2.206 355 F HA 0.042 4.575 4.527 0.010 0.000 0.298 355 F C 0.479 176.277 175.800 -0.003 0.000 1.090 355 F CA 0.465 58.462 58.000 -0.006 0.000 1.323 355 F CB -1.772 37.221 39.000 -0.011 0.000 1.028 355 F HN 0.439 nan 8.300 nan 0.000 0.492 356 P HA -0.163 nan 4.420 nan 0.000 0.215 356 P C 1.096 178.447 177.300 0.084 0.000 1.153 356 P CA 2.224 65.387 63.100 0.104 0.000 0.853 356 P CB -0.175 31.572 31.700 0.077 0.000 0.788 357 A N -1.708 121.153 122.820 0.069 0.000 2.910 357 A HA -0.220 4.107 4.320 0.010 0.000 0.267 357 A C 0.493 178.116 177.584 0.065 0.000 1.310 357 A CA 0.805 52.875 52.037 0.055 0.000 0.934 357 A CB -2.759 16.274 19.000 0.055 0.000 1.057 357 A HN 0.277 nan 8.150 nan 0.000 0.742 358 I N 1.661 122.278 120.570 0.079 0.000 2.671 358 I HA 0.018 4.195 4.170 0.010 0.000 0.285 358 I C 0.836 177.024 176.117 0.119 0.000 1.148 358 I CA 0.517 61.876 61.300 0.098 0.000 1.386 358 I CB 0.331 38.398 38.000 0.111 0.000 1.406 358 I HN 0.278 nan 8.210 nan 0.000 0.540 359 D N 6.390 126.856 120.400 0.110 0.000 2.498 359 D HA -0.108 4.538 4.640 0.010 0.000 0.229 359 D C 1.079 177.438 176.300 0.097 0.000 1.188 359 D CA 0.137 54.193 54.000 0.094 0.000 1.028 359 D CB 0.208 41.046 40.800 0.062 0.000 1.087 359 D HN 0.535 nan 8.370 nan 0.000 0.510 360 Y N 3.656 123.961 120.300 0.009 0.000 2.193 360 Y HA -0.283 4.273 4.550 0.011 0.000 0.285 360 Y C 1.850 177.726 175.900 -0.041 0.000 1.166 360 Y CA 1.585 59.682 58.100 -0.005 0.000 1.181 360 Y CB 0.143 38.603 38.460 0.000 0.000 0.976 360 Y HN 0.353 nan 8.280 nan 0.000 0.520 361 N N -0.233 118.523 118.700 0.092 0.000 2.309 361 N HA -0.112 4.634 4.740 0.010 0.000 0.182 361 N C 1.510 176.951 175.510 -0.116 0.000 1.018 361 N CA 0.996 54.044 53.050 -0.002 0.000 0.876 361 N CB -0.131 38.390 38.487 0.057 0.000 0.972 361 N HN 0.358 nan 8.380 nan 0.000 0.434 362 R N 0.222 120.633 120.500 -0.149 0.000 2.312 362 R HA 0.250 4.596 4.340 0.010 0.000 0.205 362 R C 0.689 176.914 176.300 -0.125 0.000 0.904 362 R CA -0.029 55.910 56.100 -0.268 0.000 1.052 362 R CB 0.266 30.181 30.300 -0.642 0.000 1.014 362 R HN 0.077 nan 8.270 nan 0.000 0.503 363 S N -0.569 115.090 115.700 -0.069 0.000 2.549 363 S HA 0.541 5.017 4.470 0.010 0.000 0.260 363 S C 0.416 174.952 174.600 -0.106 0.000 1.217 363 S CA 0.230 58.420 58.200 -0.018 0.000 1.001 363 S CB 0.776 63.906 63.200 -0.117 0.000 1.059 363 S HN 0.468 nan 8.310 nan 0.000 0.537 364 G N -0.072 108.657 108.800 -0.118 0.000 2.841 364 G HA2 0.154 4.120 3.960 0.010 0.000 0.684 364 G HA3 0.154 4.120 3.960 0.010 0.000 0.684 364 G C -0.648 174.231 174.900 -0.034 0.000 1.273 364 G CA -0.421 44.614 45.100 -0.108 0.000 0.811 364 G HN 0.715 nan 8.290 nan 0.000 0.631 365 T N 1.255 115.796 114.554 -0.022 0.000 2.749 365 T HA 0.564 4.920 4.350 0.010 0.000 0.287 365 T C 0.838 175.573 174.700 0.058 0.000 0.970 365 T CA -0.402 61.699 62.100 0.002 0.000 0.980 365 T CB 0.468 69.315 68.868 -0.035 0.000 0.924 365 T HN 0.772 nan 8.240 nan 0.000 0.456 366 R N 3.741 124.291 120.500 0.083 0.000 2.538 366 R HA 0.037 4.383 4.340 0.010 0.000 0.282 366 R C 0.168 176.595 176.300 0.213 0.000 1.009 366 R CA 0.219 56.394 56.100 0.126 0.000 1.063 366 R CB 0.044 30.416 30.300 0.120 0.000 0.945 366 R HN 0.765 nan 8.270 nan 0.000 0.414 367 K N 2.171 122.656 120.400 0.142 0.000 3.239 367 K HA -0.184 4.142 4.320 0.010 0.000 0.270 367 K C 0.316 177.024 176.600 0.180 0.000 1.049 367 K CA 1.469 57.817 56.287 0.102 0.000 0.769 367 K CB -0.991 31.487 32.500 -0.037 0.000 1.305 367 K HN 0.847 nan 8.250 nan 0.000 0.469 368 E N -0.141 120.155 120.200 0.159 0.000 2.478 368 E HA -0.167 4.189 4.350 0.010 0.000 0.198 368 E C 0.824 177.495 176.600 0.118 0.000 1.046 368 E CA 0.932 57.421 56.400 0.149 0.000 0.870 368 E CB -0.045 29.722 29.700 0.112 0.000 0.818 368 E HN 0.759 nan 8.360 nan 0.000 0.527 369 E N 1.075 121.330 120.200 0.092 0.000 2.515 369 E HA -0.076 4.280 4.350 0.010 0.000 0.201 369 E C 1.424 178.053 176.600 0.048 0.000 1.071 369 E CA 0.485 56.924 56.400 0.065 0.000 0.880 369 E CB -0.079 29.647 29.700 0.043 0.000 0.828 369 E HN 0.349 nan 8.360 nan 0.000 0.540 370 L N -0.029 121.229 121.223 0.057 0.000 2.966 370 L HA 0.254 4.600 4.340 0.010 0.000 0.262 370 L C 1.185 178.101 176.870 0.077 0.000 1.165 370 L CA -0.052 54.815 54.840 0.045 0.000 0.978 370 L CB 0.561 42.620 42.059 -0.000 0.000 1.337 370 L HN 0.163 nan 8.230 nan 0.000 0.563 371 L N -0.546 120.737 121.223 0.100 0.000 2.766 371 L HA 0.242 4.589 4.340 0.010 0.000 0.242 371 L C 0.370 177.289 176.870 0.081 0.000 1.136 371 L CA 0.092 54.989 54.840 0.097 0.000 0.933 371 L CB 0.502 42.626 42.059 0.108 0.000 1.241 371 L HN 0.200 nan 8.230 nan 0.000 0.522 372 T N -3.639 110.962 114.554 0.077 0.000 2.906 372 T HA 0.460 4.816 4.350 0.010 0.000 0.295 372 T C 0.103 174.840 174.700 0.063 0.000 1.075 372 T CA -0.633 61.512 62.100 0.075 0.000 1.005 372 T CB 1.872 70.792 68.868 0.087 0.000 1.136 372 T HN 0.039 nan 8.240 nan 0.000 0.498 373 T N -0.035 114.555 114.554 0.059 0.000 2.860 373 T HA 0.178 4.535 4.350 0.010 0.000 0.299 373 T C 1.241 175.967 174.700 0.044 0.000 1.045 373 T CA -0.657 61.471 62.100 0.047 0.000 1.071 373 T CB 0.796 69.690 68.868 0.044 0.000 0.985 373 T HN 0.654 nan 8.240 nan 0.000 0.537 374 Q N 0.078 119.897 119.800 0.032 0.000 2.248 374 Q HA -0.182 4.165 4.340 0.010 0.000 0.208 374 Q C 1.404 177.419 176.000 0.025 0.000 0.984 374 Q CA 1.809 57.627 55.803 0.024 0.000 0.875 374 Q CB -0.062 28.683 28.738 0.013 0.000 0.910 374 Q HN 0.829 nan 8.270 nan 0.000 0.433 375 E N -0.626 119.590 120.200 0.027 0.000 2.452 375 E HA 0.013 4.369 4.350 0.010 0.000 0.197 375 E C 1.319 177.947 176.600 0.047 0.000 1.022 375 E CA 0.034 56.449 56.400 0.025 0.000 0.890 375 E CB 0.308 30.012 29.700 0.006 0.000 0.918 375 E HN 0.285 nan 8.360 nan 0.000 0.496 376 E N 0.016 120.253 120.200 0.062 0.000 2.112 376 E HA -0.119 4.237 4.350 0.010 0.000 0.190 376 E C 1.696 178.361 176.600 0.110 0.000 0.979 376 E CA 0.430 56.880 56.400 0.084 0.000 0.814 376 E CB 0.134 29.883 29.700 0.082 0.000 0.762 376 E HN 0.179 nan 8.360 nan 0.000 0.460 377 L N 1.441 122.731 121.223 0.112 0.000 2.265 377 L HA -0.182 4.164 4.340 0.010 0.000 0.215 377 L C 2.123 179.117 176.870 0.207 0.000 1.117 377 L CA 1.457 56.394 54.840 0.161 0.000 0.782 377 L CB -0.126 42.015 42.059 0.137 0.000 0.914 377 L HN 0.124 nan 8.230 nan 0.000 0.441 378 Q N -0.743 119.141 119.800 0.140 0.000 1.994 378 Q HA -0.236 4.110 4.340 0.010 0.000 0.198 378 Q C 2.213 178.323 176.000 0.184 0.000 0.976 378 Q CA 1.685 57.572 55.803 0.140 0.000 0.828 378 Q CB -0.275 28.503 28.738 0.066 0.000 0.894 378 Q HN 0.413 nan 8.270 nan 0.000 0.432 379 K N 0.685 121.169 120.400 0.141 0.000 2.074 379 K HA -0.187 4.140 4.320 0.010 0.000 0.209 379 K C 2.065 178.768 176.600 0.171 0.000 1.048 379 K CA 1.383 57.757 56.287 0.145 0.000 0.926 379 K CB -0.050 32.528 32.500 0.129 0.000 0.713 379 K HN 0.194 nan 8.250 nan 0.000 0.444 380 M N -1.151 118.556 119.600 0.179 0.000 2.080 380 M HA -0.207 4.280 4.480 0.010 0.000 0.260 380 M C 1.819 178.221 176.300 0.168 0.000 1.068 380 M CA 1.756 57.157 55.300 0.169 0.000 1.109 380 M CB -0.416 32.275 32.600 0.152 0.000 1.342 380 M HN 0.269 nan 8.290 nan 0.000 0.405 381 W N 0.503 121.853 121.300 0.084 0.000 2.465 381 W HA -0.116 4.550 4.660 0.011 0.000 0.268 381 W C 1.878 178.445 176.519 0.079 0.000 1.242 381 W CA 0.541 57.931 57.345 0.075 0.000 1.248 381 W CB 0.101 29.593 29.460 0.052 0.000 1.118 381 W HN 0.138 nan 8.180 nan 0.000 0.587 382 I N -0.844 119.900 120.570 0.290 0.000 2.500 382 I HA -0.226 3.950 4.170 0.010 0.000 0.252 382 I C 2.113 178.315 176.117 0.141 0.000 1.142 382 I CA 0.988 62.411 61.300 0.205 0.000 1.451 382 I CB -1.509 36.590 38.000 0.167 0.000 1.093 382 I HN -0.022 nan 8.210 nan 0.000 0.430 383 L N 0.991 122.289 121.223 0.125 0.000 2.044 383 L HA -0.112 4.234 4.340 0.010 0.000 0.205 383 L C 2.690 179.589 176.870 0.048 0.000 1.075 383 L CA 1.617 56.507 54.840 0.082 0.000 0.747 383 L CB -0.954 41.157 42.059 0.086 0.000 0.903 383 L HN 0.281 nan 8.230 nan 0.000 0.435 384 R N -0.308 120.228 120.500 0.060 0.000 2.193 384 R HA -0.176 4.170 4.340 0.010 0.000 0.229 384 R C 2.093 178.365 176.300 -0.047 0.000 1.110 384 R CA 0.721 56.833 56.100 0.020 0.000 0.988 384 R CB -0.166 29.971 30.300 -0.271 0.000 0.871 384 R HN 0.329 nan 8.270 nan 0.000 0.458 385 K N 0.934 121.337 120.400 0.005 0.000 2.103 385 K HA -0.094 4.232 4.320 0.010 0.000 0.204 385 K C 1.717 178.360 176.600 0.073 0.000 1.052 385 K CA 0.913 57.255 56.287 0.091 0.000 0.945 385 K CB 0.079 32.690 32.500 0.184 0.000 0.722 385 K HN 0.046 nan 8.250 nan 0.000 0.443 386 I N 0.900 121.486 120.570 0.027 0.000 3.419 386 I HA -0.078 4.098 4.170 0.010 0.000 0.286 386 I C 1.257 177.327 176.117 -0.078 0.000 1.268 386 I CA 0.350 61.627 61.300 -0.038 0.000 1.414 386 I CB 0.313 38.265 38.000 -0.080 0.000 1.074 386 I HN 0.118 nan 8.210 nan 0.000 0.457 387 I N -0.941 119.610 120.570 -0.032 0.000 3.265 387 I HA -0.101 4.075 4.170 0.010 0.000 0.282 387 I C 2.259 178.423 176.117 0.078 0.000 1.207 387 I CA 0.864 62.148 61.300 -0.026 0.000 1.449 387 I CB -1.527 36.432 38.000 -0.067 0.000 1.121 387 I HN 0.331 nan 8.210 nan 0.000 0.442 388 H N 2.478 121.536 119.070 -0.019 0.000 2.289 388 H HA -0.137 4.425 4.556 0.010 0.000 0.296 388 H C -0.555 174.761 175.328 -0.020 0.000 1.091 388 H CA 1.949 57.987 56.048 -0.018 0.000 1.274 388 H CB -0.265 29.478 29.762 -0.031 0.000 1.364 388 H HN 0.177 nan 8.280 nan 0.000 0.490 389 P HA -0.011 nan 4.420 nan 0.000 0.235 389 P C 0.520 177.792 177.300 -0.047 0.000 1.177 389 P CA 0.466 63.520 63.100 -0.077 0.000 0.785 389 P CB 0.131 31.785 31.700 -0.076 0.000 0.885 390 M N 0.230 119.809 119.600 -0.037 0.000 2.232 390 M HA 0.304 4.790 4.480 0.010 0.000 0.321 390 M C 0.721 177.002 176.300 -0.032 0.000 1.101 390 M CA -0.041 55.225 55.300 -0.057 0.000 1.181 390 M CB 0.336 32.877 32.600 -0.099 0.000 1.432 390 M HN -0.032 nan 8.290 nan 0.000 0.457 391 G N 1.769 110.546 108.800 -0.038 0.000 2.630 391 G HA2 0.000 3.966 3.960 0.010 0.000 0.236 391 G HA3 0.000 3.966 3.960 0.010 0.000 0.236 391 G C 0.251 175.148 174.900 -0.006 0.000 1.248 391 G CA -0.474 44.613 45.100 -0.022 0.000 0.844 391 G HN 0.854 nan 8.290 nan 0.000 0.588 392 E N 0.809 121.009 120.200 0.000 0.000 2.489 392 E HA 0.070 4.427 4.350 0.010 0.000 0.193 392 E C 1.772 178.379 176.600 0.012 0.000 1.057 392 E CA 0.323 56.731 56.400 0.012 0.000 0.866 392 E CB 0.400 30.105 29.700 0.008 0.000 0.916 392 E HN 0.642 nan 8.360 nan 0.000 0.500 393 I N -0.196 120.375 120.570 0.002 0.000 4.197 393 I HA -0.012 4.164 4.170 0.010 0.000 0.307 393 I C 1.364 177.479 176.117 -0.003 0.000 1.236 393 I CA 0.043 61.342 61.300 -0.002 0.000 1.321 393 I CB 0.438 38.431 38.000 -0.011 0.000 1.309 393 I HN -0.197 nan 8.210 nan 0.000 0.450 394 D N 2.019 122.415 120.400 -0.007 0.000 2.269 394 D HA -0.052 4.594 4.640 0.010 0.000 0.208 394 D C 2.142 178.450 176.300 0.015 0.000 0.963 394 D CA 1.255 55.252 54.000 -0.004 0.000 0.864 394 D CB 0.239 41.028 40.800 -0.018 0.000 0.936 394 D HN 0.341 nan 8.370 nan 0.000 0.505 395 A N 0.890 123.715 122.820 0.008 0.000 1.969 395 A HA -0.129 4.198 4.320 0.010 0.000 0.218 395 A C 2.097 179.715 177.584 0.057 0.000 1.169 395 A CA 0.955 53.004 52.037 0.019 0.000 0.635 395 A CB -0.302 18.693 19.000 -0.008 0.000 0.810 395 A HN 0.093 nan 8.150 nan 0.000 0.445 396 M N 0.131 119.753 119.600 0.037 0.000 2.394 396 M HA -0.004 4.483 4.480 0.010 0.000 0.264 396 M C 1.401 177.711 176.300 0.018 0.000 1.073 396 M CA 1.303 56.620 55.300 0.028 0.000 1.111 396 M CB -0.402 32.214 32.600 0.026 0.000 1.401 396 M HN 0.511 nan 8.290 nan 0.000 0.448 397 E N -1.541 118.677 120.200 0.030 0.000 2.371 397 E HA -0.110 4.246 4.350 0.010 0.000 0.194 397 E C 1.197 177.834 176.600 0.062 0.000 1.012 397 E CA 0.428 56.841 56.400 0.021 0.000 0.860 397 E CB -0.216 29.491 29.700 0.013 0.000 0.811 397 E HN 0.499 nan 8.360 nan 0.000 0.502 398 F N 0.762 120.669 119.950 -0.071 0.000 2.748 398 F HA -0.011 4.522 4.527 0.010 0.000 0.299 398 F C 1.194 176.943 175.800 -0.086 0.000 1.154 398 F CA 0.590 58.543 58.000 -0.079 0.000 1.446 398 F CB 0.389 39.333 39.000 -0.093 0.000 1.112 398 F HN -0.050 nan 8.300 nan 0.000 0.584 399 L N -0.721 120.405 121.223 -0.162 0.000 2.642 399 L HA 0.213 4.560 4.340 0.010 0.000 0.233 399 L C 1.952 178.737 176.870 -0.142 0.000 1.077 399 L CA 0.580 55.289 54.840 -0.218 0.000 0.879 399 L CB -0.635 41.345 42.059 -0.132 0.000 1.151 399 L HN 0.128 nan 8.230 nan 0.000 0.495 400 I N -0.366 120.150 120.570 -0.089 0.000 2.876 400 I HA -0.129 4.047 4.170 0.010 0.000 0.264 400 I C 1.513 177.587 176.117 -0.071 0.000 1.204 400 I CA 0.820 62.084 61.300 -0.061 0.000 1.485 400 I CB 0.211 38.188 38.000 -0.039 0.000 1.103 400 I HN 0.347 nan 8.210 nan 0.000 0.446 401 N N -0.028 118.617 118.700 -0.091 0.000 2.545 401 N HA -0.018 4.729 4.740 0.010 0.000 0.190 401 N C 1.588 177.020 175.510 -0.129 0.000 1.043 401 N CA 0.313 53.313 53.050 -0.083 0.000 0.879 401 N CB 0.455 38.915 38.487 -0.045 0.000 1.210 401 N HN -0.027 nan 8.380 nan 0.000 0.437 402 K N 0.364 120.625 120.400 -0.231 0.000 2.168 402 K HA 0.164 4.490 4.320 0.010 0.000 0.201 402 K C 1.484 177.895 176.600 -0.315 0.000 1.049 402 K CA 0.290 56.387 56.287 -0.315 0.000 0.974 402 K CB -0.041 32.116 32.500 -0.572 0.000 0.792 402 K HN -0.019 nan 8.250 nan 0.000 0.463 403 L N 0.402 121.426 121.223 -0.333 0.000 2.179 403 L HA 0.142 4.488 4.340 0.010 0.000 0.208 403 L C 1.784 178.563 176.870 -0.151 0.000 1.096 403 L CA 1.109 55.802 54.840 -0.245 0.000 0.779 403 L CB -0.355 41.566 42.059 -0.231 0.000 0.922 403 L HN 0.142 nan 8.230 nan 0.000 0.443 404 A N -0.759 121.985 122.820 -0.126 0.000 2.172 404 A HA -0.152 4.174 4.320 0.010 0.000 0.216 404 A C 2.135 179.678 177.584 -0.069 0.000 1.154 404 A CA 1.419 53.410 52.037 -0.078 0.000 0.701 404 A CB -0.662 18.302 19.000 -0.059 0.000 0.789 404 A HN 0.529 nan 8.150 nan 0.000 0.465 405 M N -0.070 119.476 119.600 -0.090 0.000 2.374 405 M HA -0.049 4.438 4.480 0.010 0.000 0.264 405 M C 1.243 177.506 176.300 -0.061 0.000 1.067 405 M CA 1.456 56.712 55.300 -0.073 0.000 1.103 405 M CB -0.393 32.153 32.600 -0.090 0.000 1.402 405 M HN 0.674 nan 8.290 nan 0.000 0.444 406 T N -2.825 111.686 114.554 -0.073 0.000 2.529 406 T HA 0.373 4.730 4.350 0.010 0.000 0.224 406 T C 0.778 175.456 174.700 -0.036 0.000 0.791 406 T CA -0.849 61.221 62.100 -0.050 0.000 1.241 406 T CB 1.751 70.575 68.868 -0.073 0.000 1.554 406 T HN -0.046 nan 8.240 nan 0.000 0.491 407 K N -0.463 119.922 120.400 -0.025 0.000 2.386 407 K HA 0.454 4.780 4.320 0.010 0.000 0.237 407 K C 1.118 177.711 176.600 -0.011 0.000 1.122 407 K CA 0.480 56.764 56.287 -0.006 0.000 0.838 407 K CB 0.083 32.595 32.500 0.020 0.000 1.364 407 K HN 0.608 nan 8.250 nan 0.000 0.440 408 T N 0.169 114.722 114.554 -0.001 0.000 4.070 408 T HA -0.037 4.319 4.350 0.010 0.000 0.285 408 T C -1.613 173.105 174.700 0.029 0.000 0.938 408 T CA -0.245 61.854 62.100 -0.001 0.000 0.668 408 T CB -0.515 68.362 68.868 0.014 0.000 1.121 408 T HN 0.355 nan 8.240 nan 0.000 0.853 409 N N 2.352 121.082 118.700 0.049 0.000 2.529 409 N HA 0.314 5.061 4.740 0.010 0.000 0.278 409 N C -1.124 174.445 175.510 0.098 0.000 1.146 409 N CA 0.357 53.456 53.050 0.081 0.000 0.980 409 N CB 0.505 39.043 38.487 0.084 0.000 1.124 409 N HN 0.211 nan 8.380 nan 0.000 0.458 410 D N 0.942 121.438 120.400 0.160 0.000 3.763 410 D HA -0.135 4.511 4.640 0.010 0.000 0.232 410 D C -0.869 175.461 176.300 0.050 0.000 1.108 410 D CA 0.786 54.929 54.000 0.238 0.000 1.117 410 D CB -0.755 40.206 40.800 0.268 0.000 0.846 410 D HN 0.714 nan 8.370 nan 0.000 0.405 411 D N -0.425 119.950 120.400 -0.042 0.000 2.490 411 D HA 0.067 4.713 4.640 0.010 0.000 0.246 411 D C 1.671 177.698 176.300 -0.455 0.000 1.196 411 D CA -0.265 53.531 54.000 -0.341 0.000 0.812 411 D CB -0.267 40.431 40.800 -0.171 0.000 1.191 411 D HN 0.425 nan 8.370 nan 0.000 0.531 412 F N 1.604 121.491 119.950 -0.104 0.000 2.091 412 F HA -0.224 4.309 4.527 0.010 0.000 0.299 412 F C 2.008 177.787 175.800 -0.035 0.000 1.103 412 F CA 0.873 58.862 58.000 -0.018 0.000 1.228 412 F CB -1.555 37.500 39.000 0.092 0.000 0.984 412 F HN 0.047 nan 8.300 nan 0.000 0.477 413 F N 0.849 120.351 119.950 -0.746 0.000 2.171 413 F HA 0.019 4.552 4.527 0.011 0.000 0.300 413 F C 2.005 177.708 175.800 -0.162 0.000 1.090 413 F CA 1.336 59.124 58.000 -0.352 0.000 1.293 413 F CB -1.390 37.282 39.000 -0.546 0.000 1.013 413 F HN 0.080 nan 8.300 nan 0.000 0.486 414 E N 0.167 119.784 120.200 -0.972 0.000 2.107 414 E HA -0.164 4.192 4.350 0.010 0.000 0.191 414 E C 2.039 178.492 176.600 -0.245 0.000 0.982 414 E CA 1.240 57.309 56.400 -0.551 0.000 0.809 414 E CB -0.272 28.992 29.700 -0.726 0.000 0.756 414 E HN 0.403 nan 8.360 nan 0.000 0.459 415 M N 0.417 119.890 119.600 -0.211 0.000 2.213 415 M HA -0.136 4.351 4.480 0.010 0.000 0.263 415 M C 1.839 178.160 176.300 0.035 0.000 1.062 415 M CA 1.392 56.675 55.300 -0.028 0.000 1.105 415 M CB 0.047 32.664 32.600 0.028 0.000 1.385 415 M HN 0.035 nan 8.290 nan 0.000 0.417 416 M N 0.092 119.715 119.600 0.037 0.000 2.099 416 M HA -0.091 4.396 4.480 0.010 0.000 0.262 416 M C 1.103 177.440 176.300 0.061 0.000 1.067 416 M CA 1.179 56.526 55.300 0.079 0.000 1.124 416 M CB -1.250 31.430 32.600 0.132 0.000 1.353 416 M HN 0.155 nan 8.290 nan 0.000 0.410 417 K N 0.000 120.428 120.400 0.047 0.000 2.780 417 K HA 0.000 4.326 4.320 0.010 0.000 0.191 417 K CA 0.000 56.313 56.287 0.043 0.000 0.838 417 K CB 0.000 32.521 32.500 0.035 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543