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 1pvo_1_F 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 0.000 176.191 176.300 -0.182 0.000 1.140 1 M CA 0.000 55.122 55.300 -0.297 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.160 0.000 1.302 2 N N 1.628 120.297 118.700 -0.053 0.000 2.443 2 N HA 0.312 5.053 4.740 0.001 0.000 0.295 2 N C 0.117 175.616 175.510 -0.017 0.000 1.076 2 N CA -0.304 52.766 53.050 0.033 0.000 0.919 2 N CB 2.702 41.307 38.487 0.198 0.000 1.176 2 N HN 0.643 nan 8.380 nan 0.000 0.487 3 L N 3.507 124.718 121.223 -0.019 0.000 2.042 3 L HA -0.135 4.206 4.340 0.001 0.000 0.210 3 L C 2.352 179.214 176.870 -0.013 0.000 1.076 3 L CA 1.909 56.721 54.840 -0.048 0.000 0.749 3 L CB -0.829 41.206 42.059 -0.041 0.000 0.893 3 L HN 0.787 nan 8.230 nan 0.000 0.432 4 T N -1.265 113.302 114.554 0.021 0.000 2.788 4 T HA -0.221 4.130 4.350 0.001 0.000 0.268 4 T C 1.795 176.502 174.700 0.011 0.000 1.044 4 T CA 1.617 63.733 62.100 0.026 0.000 1.139 4 T CB -0.096 68.800 68.868 0.047 0.000 0.867 4 T HN 0.472 nan 8.240 nan 0.000 0.454 5 E N 0.134 120.339 120.200 0.008 0.000 2.051 5 E HA -0.038 4.313 4.350 0.001 0.000 0.192 5 E C 2.190 178.780 176.600 -0.018 0.000 0.991 5 E CA 0.795 57.193 56.400 -0.003 0.000 0.799 5 E CB -0.178 29.521 29.700 -0.003 0.000 0.748 5 E HN 0.382 nan 8.360 nan 0.000 0.449 6 L N 0.724 121.927 121.223 -0.034 0.000 2.187 6 L HA -0.220 4.121 4.340 0.001 0.000 0.213 6 L C 2.194 179.048 176.870 -0.027 0.000 1.100 6 L CA 1.293 56.106 54.840 -0.044 0.000 0.765 6 L CB -0.381 41.634 42.059 -0.074 0.000 0.904 6 L HN 0.190 nan 8.230 nan 0.000 0.437 7 K N -0.371 120.019 120.400 -0.018 0.000 2.155 7 K HA -0.050 4.271 4.320 0.001 0.000 0.203 7 K C 1.124 177.716 176.600 -0.013 0.000 1.052 7 K CA 0.692 56.973 56.287 -0.011 0.000 0.948 7 K CB -0.091 32.407 32.500 -0.003 0.000 0.728 7 K HN 0.363 nan 8.250 nan 0.000 0.448 8 N N 1.444 120.137 118.700 -0.012 0.000 2.313 8 N HA -0.039 4.702 4.740 0.001 0.000 0.207 8 N C 0.070 175.573 175.510 -0.012 0.000 1.141 8 N CA 0.285 53.328 53.050 -0.012 0.000 0.830 8 N CB 0.707 39.189 38.487 -0.007 0.000 1.008 8 N HN 0.149 nan 8.380 nan 0.000 0.481 9 T N 0.162 114.707 114.554 -0.014 0.000 2.794 9 T HA 0.430 4.780 4.350 0.001 0.000 0.280 9 T C -2.844 171.849 174.700 -0.013 0.000 0.987 9 T CA -2.106 59.986 62.100 -0.014 0.000 0.993 9 T CB 1.916 70.774 68.868 -0.016 0.000 0.939 9 T HN -0.192 nan 8.240 nan 0.000 0.449 10 P HA 0.028 nan 4.420 nan 0.000 0.266 10 P C 1.289 178.583 177.300 -0.010 0.000 1.193 10 P CA -0.356 62.737 63.100 -0.011 0.000 0.770 10 P CB 0.408 32.102 31.700 -0.010 0.000 0.836 11 V N 1.298 121.207 119.914 -0.009 0.000 2.469 11 V HA -0.253 3.868 4.120 0.001 0.000 0.251 11 V C 1.954 178.045 176.094 -0.006 0.000 1.064 11 V CA 2.439 64.734 62.300 -0.007 0.000 1.066 11 V CB -1.648 30.171 31.823 -0.007 0.000 0.667 11 V HN 0.568 nan 8.190 nan 0.000 0.461 12 S N 0.687 116.383 115.700 -0.006 0.000 2.368 12 S HA -0.211 4.259 4.470 0.001 0.000 0.225 12 S C 1.838 176.436 174.600 -0.005 0.000 1.030 12 S CA 1.617 59.813 58.200 -0.005 0.000 0.999 12 S CB -0.360 62.837 63.200 -0.006 0.000 0.844 12 S HN 0.760 nan 8.310 nan 0.000 0.459 13 E N 1.220 121.417 120.200 -0.006 0.000 2.158 13 E HA 0.105 4.456 4.350 0.001 0.000 0.191 13 E C 2.009 178.605 176.600 -0.007 0.000 0.982 13 E CA 0.365 56.761 56.400 -0.007 0.000 0.823 13 E CB -0.312 29.383 29.700 -0.008 0.000 0.766 13 E HN 0.379 nan 8.360 nan 0.000 0.468 14 L N 0.894 122.112 121.223 -0.008 0.000 2.042 14 L HA -0.215 4.126 4.340 0.001 0.000 0.210 14 L C 2.365 179.233 176.870 -0.004 0.000 1.076 14 L CA 1.067 55.902 54.840 -0.009 0.000 0.749 14 L CB -0.339 41.715 42.059 -0.008 0.000 0.893 14 L HN 0.168 nan 8.230 nan 0.000 0.432 15 I N -0.422 120.147 120.570 -0.001 0.000 2.113 15 I HA -0.314 3.856 4.170 0.001 0.000 0.238 15 I C 2.688 178.807 176.117 0.002 0.000 1.070 15 I CA 2.050 63.352 61.300 0.002 0.000 1.332 15 I CB -0.764 37.237 38.000 0.002 0.000 1.044 15 I HN 0.378 nan 8.210 nan 0.000 0.402 16 T N -0.332 114.222 114.554 0.001 0.000 3.007 16 T HA -0.124 4.227 4.350 0.001 0.000 0.270 16 T C 1.845 176.546 174.700 0.002 0.000 1.107 16 T CA 0.807 62.908 62.100 0.001 0.000 1.118 16 T CB -0.520 68.348 68.868 0.000 0.000 0.889 16 T HN 0.341 nan 8.240 nan 0.000 0.506 17 L N 0.889 122.111 121.223 -0.001 0.000 2.093 17 L HA 0.259 4.599 4.340 0.001 0.000 0.208 17 L C 2.658 179.530 176.870 0.004 0.000 1.085 17 L CA 1.697 56.536 54.840 -0.001 0.000 0.755 17 L CB -0.708 41.345 42.059 -0.011 0.000 0.904 17 L HN 0.405 nan 8.230 nan 0.000 0.435 18 G N -1.499 107.304 108.800 0.005 0.000 2.551 18 G HA2 -0.137 3.824 3.960 0.001 0.000 0.216 18 G HA3 -0.137 3.824 3.960 0.001 0.000 0.216 18 G C 1.343 176.250 174.900 0.012 0.000 1.137 18 G CA 0.381 45.488 45.100 0.011 0.000 0.798 18 G HN 0.442 nan 8.290 nan 0.000 0.536 19 E N 0.653 120.858 120.200 0.009 0.000 2.158 19 E HA -0.018 4.333 4.350 0.001 0.000 0.191 19 E C 1.199 177.804 176.600 0.008 0.000 0.982 19 E CA 0.150 56.555 56.400 0.008 0.000 0.823 19 E CB 0.081 29.785 29.700 0.006 0.000 0.766 19 E HN 0.184 nan 8.360 nan 0.000 0.468 20 N N 0.042 118.747 118.700 0.009 0.000 2.471 20 N HA 0.032 4.773 4.740 0.001 0.000 0.205 20 N C 0.419 175.939 175.510 0.016 0.000 1.251 20 N CA 0.677 53.733 53.050 0.010 0.000 0.843 20 N CB 0.370 38.863 38.487 0.009 0.000 1.044 20 N HN 0.229 nan 8.380 nan 0.000 0.461 21 M N -2.271 117.338 119.600 0.016 0.000 2.314 21 M HA 0.168 4.648 4.480 0.001 0.000 0.383 21 M C 0.909 177.218 176.300 0.014 0.000 0.984 21 M CA -0.022 55.290 55.300 0.021 0.000 0.982 21 M CB 1.211 33.831 32.600 0.032 0.000 1.745 21 M HN 0.129 nan 8.290 nan 0.000 0.600 22 G N 1.484 110.290 108.800 0.011 0.000 2.234 22 G HA2 -0.264 3.697 3.960 0.001 0.000 0.260 22 G HA3 -0.264 3.697 3.960 0.001 0.000 0.260 22 G C 0.121 175.027 174.900 0.009 0.000 0.987 22 G CA -0.191 44.914 45.100 0.008 0.000 0.625 22 G HN 0.376 nan 8.290 nan 0.000 0.532 23 L N 1.625 122.856 121.223 0.013 0.000 2.654 23 L HA 0.234 4.575 4.340 0.001 0.000 0.271 23 L C 1.044 177.922 176.870 0.014 0.000 1.169 23 L CA -0.029 54.820 54.840 0.015 0.000 0.947 23 L CB 0.296 42.367 42.059 0.020 0.000 1.232 23 L HN 0.326 nan 8.230 nan 0.000 0.486 24 E N 3.194 123.402 120.200 0.013 0.000 2.442 24 E HA -0.040 4.311 4.350 0.001 0.000 0.262 24 E C -0.021 176.587 176.600 0.013 0.000 1.004 24 E CA -0.189 56.218 56.400 0.011 0.000 0.928 24 E CB 0.440 30.146 29.700 0.010 0.000 0.937 24 E HN 0.380 nan 8.360 nan 0.000 0.446 25 N N 3.159 121.865 118.700 0.010 0.000 2.356 25 N HA -0.071 4.669 4.740 0.001 0.000 0.252 25 N C 0.033 175.550 175.510 0.012 0.000 1.241 25 N CA 0.555 53.611 53.050 0.010 0.000 0.861 25 N CB 0.329 38.821 38.487 0.007 0.000 1.075 25 N HN 0.405 nan 8.380 nan 0.000 0.461 26 L N 0.445 121.676 121.223 0.013 0.000 2.808 26 L HA 0.324 4.665 4.340 0.001 0.000 0.246 26 L C 1.920 178.796 176.870 0.011 0.000 1.153 26 L CA -0.211 54.639 54.840 0.016 0.000 0.956 26 L CB -0.079 41.993 42.059 0.022 0.000 1.270 26 L HN 0.478 nan 8.230 nan 0.000 0.528 27 A N 1.230 124.054 122.820 0.007 0.000 1.915 27 A HA -0.231 4.089 4.320 0.001 0.000 0.220 27 A C 2.392 179.977 177.584 0.003 0.000 1.198 27 A CA 1.895 53.934 52.037 0.004 0.000 0.647 27 A CB -0.403 18.598 19.000 0.002 0.000 0.825 27 A HN 0.459 nan 8.150 nan 0.000 0.456 28 R N -1.244 119.258 120.500 0.003 0.000 2.317 28 R HA 0.233 4.574 4.340 0.001 0.000 0.208 28 R C 0.155 176.455 176.300 0.000 0.000 0.914 28 R CA -0.112 55.988 56.100 0.000 0.000 1.060 28 R CB -0.108 30.192 30.300 -0.000 0.000 1.015 28 R HN 0.623 nan 8.270 nan 0.000 0.498 29 M N 0.060 119.662 119.600 0.004 0.000 2.219 29 M HA 0.281 4.761 4.480 0.001 0.000 0.280 29 M C 0.321 176.621 176.300 0.001 0.000 1.189 29 M CA -0.278 55.024 55.300 0.004 0.000 1.010 29 M CB 0.551 33.159 32.600 0.013 0.000 1.422 29 M HN -0.246 nan 8.290 nan 0.000 0.504 30 R N 0.594 121.094 120.500 -0.001 0.000 2.531 30 R HA 0.155 4.496 4.340 0.001 0.000 0.273 30 R C 1.112 177.415 176.300 0.005 0.000 1.070 30 R CA -0.383 55.715 56.100 -0.004 0.000 1.112 30 R CB 0.738 31.031 30.300 -0.012 0.000 1.049 30 R HN 0.601 nan 8.270 nan 0.000 0.508 31 K N 1.745 122.146 120.400 0.002 0.000 2.059 31 K HA -0.327 3.993 4.320 0.001 0.000 0.212 31 K C 1.542 178.155 176.600 0.020 0.000 1.050 31 K CA 2.052 58.343 56.287 0.007 0.000 0.927 31 K CB 0.134 32.633 32.500 -0.002 0.000 0.714 31 K HN 0.492 nan 8.250 nan 0.000 0.447 32 Q N 0.351 120.163 119.800 0.020 0.000 2.096 32 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 32 Q C 1.671 177.712 176.000 0.069 0.000 0.982 32 Q CA 1.991 57.817 55.803 0.038 0.000 0.850 32 Q CB 0.069 28.820 28.738 0.021 0.000 0.901 32 Q HN 0.367 nan 8.270 nan 0.000 0.422 33 D N -0.276 120.152 120.400 0.046 0.000 2.234 33 D HA -0.058 4.582 4.640 0.001 0.000 0.205 33 D C 1.742 178.112 176.300 0.117 0.000 0.962 33 D CA 0.744 54.788 54.000 0.073 0.000 0.855 33 D CB 0.106 40.919 40.800 0.021 0.000 0.951 33 D HN 0.322 nan 8.370 nan 0.000 0.500 34 I N 0.604 121.218 120.570 0.072 0.000 2.252 34 I HA -0.204 3.967 4.170 0.001 0.000 0.245 34 I C 2.374 178.528 176.117 0.062 0.000 1.102 34 I CA 0.632 61.967 61.300 0.059 0.000 1.385 34 I CB -0.094 37.924 38.000 0.030 0.000 1.064 34 I HN -0.106 nan 8.210 nan 0.000 0.414 35 I N 0.322 120.929 120.570 0.063 0.000 2.142 35 I HA -0.333 3.837 4.170 0.001 0.000 0.240 35 I C 2.454 178.602 176.117 0.051 0.000 1.078 35 I CA 1.705 63.026 61.300 0.035 0.000 1.343 35 I CB -0.330 37.686 38.000 0.027 0.000 1.046 35 I HN 0.118 nan 8.210 nan 0.000 0.405 36 F N 1.302 121.241 119.950 -0.018 0.000 2.161 36 F HA -0.291 4.237 4.527 0.001 0.000 0.300 36 F C 2.338 178.179 175.800 0.068 0.000 1.089 36 F CA 1.475 59.488 58.000 0.023 0.000 1.282 36 F CB -0.261 38.774 39.000 0.059 0.000 1.010 36 F HN 0.046 nan 8.300 nan 0.000 0.485 37 A N 0.703 123.636 122.820 0.187 0.000 1.873 37 A HA -0.126 4.195 4.320 0.001 0.000 0.215 37 A C 2.240 179.823 177.584 -0.001 0.000 1.186 37 A CA 1.865 53.961 52.037 0.098 0.000 0.616 37 A CB -1.150 17.925 19.000 0.124 0.000 0.823 37 A HN 0.479 nan 8.150 nan 0.000 0.442 38 I N -0.306 120.262 120.570 -0.004 0.000 2.099 38 I HA -0.275 3.895 4.170 0.001 0.000 0.239 38 I C 2.498 178.594 176.117 -0.035 0.000 1.066 38 I CA 1.182 62.472 61.300 -0.016 0.000 1.324 38 I CB -0.293 37.689 38.000 -0.031 0.000 1.037 38 I HN 0.307 nan 8.210 nan 0.000 0.401 39 L N 0.601 121.748 121.223 -0.127 0.000 2.021 39 L HA -0.325 4.016 4.340 0.001 0.000 0.215 39 L C 2.589 179.485 176.870 0.044 0.000 1.074 39 L CA 1.984 56.698 54.840 -0.209 0.000 0.760 39 L CB -0.670 41.010 42.059 -0.631 0.000 0.889 39 L HN 0.324 nan 8.230 nan 0.000 0.433 40 K N -0.974 119.400 120.400 -0.044 0.000 2.211 40 K HA -0.190 4.131 4.320 0.001 0.000 0.203 40 K C 2.106 178.706 176.600 0.000 0.000 1.050 40 K CA 0.942 57.211 56.287 -0.030 0.000 0.945 40 K CB 0.164 32.468 32.500 -0.326 0.000 0.732 40 K HN 0.302 nan 8.250 nan 0.000 0.451 41 Q N -0.705 119.101 119.800 0.011 0.000 2.212 41 Q HA -0.115 4.226 4.340 0.001 0.000 0.199 41 Q C 1.668 177.691 176.000 0.037 0.000 0.950 41 Q CA 0.941 56.755 55.803 0.018 0.000 0.863 41 Q CB 0.123 28.874 28.738 0.021 0.000 0.944 41 Q HN 0.500 nan 8.270 nan 0.000 0.465 42 H N -0.265 118.795 119.070 -0.016 0.000 2.547 42 H HA 0.113 4.669 4.556 0.001 0.000 0.272 42 H C 1.143 176.471 175.328 0.002 0.000 0.989 42 H CA 0.719 56.756 56.048 -0.018 0.000 1.214 42 H CB 0.447 30.185 29.762 -0.041 0.000 1.389 42 H HN 0.156 nan 8.280 nan 0.000 0.577 43 A N 0.923 123.784 122.820 0.068 0.000 2.259 43 A HA -0.115 4.205 4.320 0.001 0.000 0.212 43 A C 2.217 179.767 177.584 -0.057 0.000 1.178 43 A CA 0.637 52.694 52.037 0.033 0.000 0.734 43 A CB -0.473 18.541 19.000 0.024 0.000 0.774 43 A HN 0.374 nan 8.150 nan 0.000 0.481 44 K N 0.458 120.788 120.400 -0.117 0.000 2.004 44 K HA -0.010 4.311 4.320 0.001 0.000 0.217 44 K C 1.231 177.748 176.600 -0.138 0.000 1.026 44 K CA 1.190 57.404 56.287 -0.122 0.000 0.979 44 K CB -0.171 32.251 32.500 -0.129 0.000 0.818 44 K HN 0.514 nan 8.250 nan 0.000 0.447 45 S N -2.407 113.175 115.700 -0.197 0.000 2.767 45 S HA 0.578 5.049 4.470 0.001 0.000 0.300 45 S C 0.834 175.290 174.600 -0.239 0.000 1.123 45 S CA -0.139 57.963 58.200 -0.164 0.000 0.992 45 S CB 1.590 64.722 63.200 -0.112 0.000 1.138 45 S HN 0.789 nan 8.310 nan 0.000 0.550 46 G N 1.195 109.925 108.800 -0.116 0.000 2.527 46 G HA2 -0.342 3.619 3.960 0.001 0.000 0.218 46 G HA3 -0.342 3.619 3.960 0.001 0.000 0.218 46 G C 0.500 175.379 174.900 -0.036 0.000 1.177 46 G CA 0.980 46.056 45.100 -0.041 0.000 0.695 46 G HN 1.752 nan 8.290 nan 0.000 0.517 47 E N -0.154 120.017 120.200 -0.048 0.000 3.244 47 E HA -0.324 4.027 4.350 0.001 0.000 0.275 47 E C 0.884 177.446 176.600 -0.064 0.000 0.964 47 E CA 2.168 58.548 56.400 -0.033 0.000 0.829 47 E CB -1.707 27.979 29.700 -0.023 0.000 1.418 47 E HN 0.587 nan 8.360 nan 0.000 0.467 48 D N 0.750 121.063 120.400 -0.146 0.000 2.113 48 D HA 0.044 4.684 4.640 0.001 0.000 0.206 48 D C 0.981 176.949 176.300 -0.553 0.000 0.979 48 D CA 1.182 54.935 54.000 -0.411 0.000 0.862 48 D CB -0.172 40.267 40.800 -0.602 0.000 1.013 48 D HN 0.367 nan 8.370 nan 0.000 0.455 49 I N 1.478 121.768 120.570 -0.466 0.000 3.027 49 I HA -0.299 3.872 4.170 0.001 0.000 0.126 49 I C -0.835 175.087 176.117 -0.326 0.000 0.916 49 I CA 0.017 61.118 61.300 -0.331 0.000 2.774 49 I CB -1.503 36.452 38.000 -0.075 0.000 0.809 49 I HN -0.119 nan 8.210 nan 0.000 0.349 50 F N 4.998 124.962 119.950 0.022 0.000 2.390 50 F HA 0.608 5.136 4.527 0.001 0.000 0.361 50 F C 1.303 177.111 175.800 0.013 0.000 1.124 50 F CA -0.439 57.576 58.000 0.024 0.000 1.149 50 F CB 0.796 39.807 39.000 0.019 0.000 1.160 50 F HN 0.455 nan 8.300 nan 0.000 0.501 51 G N 2.471 111.381 108.800 0.182 0.000 2.504 51 G HA2 0.561 4.521 3.960 0.001 0.000 0.288 51 G HA3 0.561 4.521 3.960 0.001 0.000 0.288 51 G C -0.992 173.978 174.900 0.117 0.000 1.182 51 G CA -0.528 44.645 45.100 0.122 0.000 0.894 51 G HN 0.684 nan 8.290 nan 0.000 0.521 52 D N -1.283 119.172 120.400 0.092 0.000 2.639 52 D HA 0.623 5.263 4.640 0.001 0.000 0.271 52 D C -0.212 176.137 176.300 0.081 0.000 1.254 52 D CA -0.294 53.748 54.000 0.071 0.000 0.810 52 D CB 1.646 42.485 40.800 0.066 0.000 1.351 52 D HN 1.231 nan 8.370 nan 0.000 0.427 53 G N -0.834 108.007 108.800 0.068 0.000 2.321 53 G HA2 0.363 4.324 3.960 0.001 0.000 0.298 53 G HA3 0.363 4.324 3.960 0.001 0.000 0.298 53 G C -1.601 173.344 174.900 0.076 0.000 1.385 53 G CA -0.599 44.566 45.100 0.109 0.000 0.856 53 G HN 0.467 nan 8.290 nan 0.000 0.584 54 V N 0.362 120.350 119.914 0.124 0.000 2.607 54 V HA 0.558 4.679 4.120 0.001 0.000 0.289 54 V C 0.358 176.452 176.094 0.000 0.000 1.053 54 V CA -0.509 61.799 62.300 0.014 0.000 0.996 54 V CB 1.420 33.190 31.823 -0.088 0.000 0.995 54 V HN 0.819 nan 8.190 nan 0.000 0.476 55 L N 4.258 125.459 121.223 -0.037 0.000 2.276 55 L HA 0.488 4.828 4.340 0.001 0.000 0.286 55 L C -0.011 176.841 176.870 -0.030 0.000 1.061 55 L CA 0.330 55.159 54.840 -0.018 0.000 0.807 55 L CB 1.031 43.070 42.059 -0.034 0.000 1.177 55 L HN 0.823 nan 8.230 nan 0.000 0.429 56 E N 5.452 125.657 120.200 0.008 0.000 2.129 56 E HA 0.367 4.718 4.350 0.001 0.000 0.268 56 E C -0.982 175.618 176.600 -0.001 0.000 0.900 56 E CA -0.647 55.753 56.400 -0.000 0.000 0.755 56 E CB 0.911 30.620 29.700 0.015 0.000 1.117 56 E HN 0.698 nan 8.360 nan 0.000 0.410 57 I N 4.731 125.276 120.570 -0.041 0.000 2.529 57 I HA 0.110 4.280 4.170 0.001 0.000 0.284 57 I C 0.130 176.175 176.117 -0.121 0.000 1.082 57 I CA -0.301 60.942 61.300 -0.094 0.000 1.406 57 I CB 0.668 38.618 38.000 -0.084 0.000 1.405 57 I HN 0.524 nan 8.210 nan 0.000 0.548 58 L N 4.878 125.952 121.223 -0.248 0.000 2.387 58 L HA 0.244 4.585 4.340 0.001 0.000 0.266 58 L C 1.120 177.840 176.870 -0.250 0.000 1.059 58 L CA -0.147 54.539 54.840 -0.256 0.000 0.801 58 L CB 1.140 42.995 42.059 -0.339 0.000 1.223 58 L HN 0.523 nan 8.230 nan 0.000 0.456 59 Q N -0.034 119.680 119.800 -0.144 0.000 2.595 59 Q HA -0.206 4.134 4.340 0.001 0.000 0.219 59 Q C 0.348 176.301 176.000 -0.077 0.000 0.984 59 Q CA 1.937 57.693 55.803 -0.079 0.000 0.910 59 Q CB -0.070 28.651 28.738 -0.029 0.000 0.956 59 Q HN 0.791 nan 8.270 nan 0.000 0.533 60 D N -3.294 117.008 120.400 -0.164 0.000 2.463 60 D HA 0.269 4.909 4.640 0.001 0.000 0.237 60 D C 1.048 177.348 176.300 -0.000 0.000 1.013 60 D CA 0.975 54.950 54.000 -0.042 0.000 0.910 60 D CB 0.754 41.621 40.800 0.111 0.000 1.080 60 D HN 0.255 nan 8.370 nan 0.000 0.498 61 G N -0.195 108.538 108.800 -0.113 0.000 2.901 61 G HA2 -0.118 3.843 3.960 0.001 0.000 0.194 61 G HA3 -0.118 3.843 3.960 0.001 0.000 0.194 61 G C 0.196 175.101 174.900 0.008 0.000 1.020 61 G CA -0.176 44.917 45.100 -0.010 0.000 0.787 61 G HN 0.285 nan 8.290 nan 0.000 0.477 62 F N 1.290 121.240 119.950 -0.001 0.000 2.368 62 F HA 0.863 5.390 4.527 0.001 0.000 0.315 62 F C 0.679 176.399 175.800 -0.134 0.000 1.145 62 F CA -0.559 57.374 58.000 -0.112 0.000 1.095 62 F CB 1.026 40.042 39.000 0.028 0.000 1.286 62 F HN 0.390 nan 8.300 nan 0.000 0.530 63 G N -0.277 108.385 108.800 -0.231 0.000 2.766 63 G HA2 0.674 4.634 3.960 0.001 0.000 0.288 63 G HA3 0.674 4.634 3.960 0.001 0.000 0.288 63 G C -2.368 172.343 174.900 -0.315 0.000 1.408 63 G CA -0.998 43.991 45.100 -0.184 0.000 0.852 63 G HN 0.589 nan 8.290 nan 0.000 0.487 64 F N -0.358 119.576 119.950 -0.027 0.000 2.569 64 F HA 0.458 4.985 4.527 0.001 0.000 0.312 64 F C 0.140 175.954 175.800 0.023 0.000 1.109 64 F CA -0.747 57.263 58.000 0.017 0.000 0.919 64 F CB 2.383 41.404 39.000 0.035 0.000 1.211 64 F HN 0.092 nan 8.300 nan 0.000 0.446 65 L N 4.973 126.314 121.223 0.197 0.000 2.315 65 L HA 0.440 4.781 4.340 0.001 0.000 0.283 65 L C -0.087 176.918 176.870 0.225 0.000 1.089 65 L CA -0.189 54.750 54.840 0.165 0.000 0.833 65 L CB 0.364 42.495 42.059 0.121 0.000 1.170 65 L HN 0.637 nan 8.230 nan 0.000 0.442 66 R N 2.036 122.666 120.500 0.217 0.000 2.787 66 R HA 0.559 4.899 4.340 0.001 0.000 0.271 66 R C -0.323 176.155 176.300 0.297 0.000 0.993 66 R CA -0.702 55.550 56.100 0.253 0.000 0.993 66 R CB 1.968 32.433 30.300 0.275 0.000 1.155 66 R HN 0.647 nan 8.270 nan 0.000 0.486 67 S N -0.168 115.651 115.700 0.198 0.000 2.549 67 S HA 0.459 4.929 4.470 0.001 0.000 0.297 67 S C 0.739 175.239 174.600 -0.168 0.000 1.115 67 S CA -0.515 57.735 58.200 0.082 0.000 1.059 67 S CB 1.983 65.209 63.200 0.043 0.000 1.046 67 S HN 0.718 nan 8.310 nan 0.000 0.506 68 A N 1.862 124.533 122.820 -0.249 0.000 1.897 68 A HA -0.074 4.246 4.320 0.001 0.000 0.215 68 A C 1.920 179.313 177.584 -0.317 0.000 1.181 68 A CA 1.415 53.134 52.037 -0.530 0.000 0.620 68 A CB -1.043 17.808 19.000 -0.248 0.000 0.821 68 A HN 1.017 nan 8.150 nan 0.000 0.443 69 D N 0.467 120.773 120.400 -0.155 0.000 2.271 69 D HA -0.122 4.519 4.640 0.001 0.000 0.207 69 D C 0.800 177.036 176.300 -0.107 0.000 0.983 69 D CA 1.616 55.556 54.000 -0.101 0.000 0.878 69 D CB -0.333 40.435 40.800 -0.054 0.000 0.920 69 D HN 0.372 nan 8.370 nan 0.000 0.479 70 S N -0.365 115.257 115.700 -0.130 0.000 2.562 70 S HA 0.213 4.684 4.470 0.001 0.000 0.246 70 S C 0.161 174.678 174.600 -0.139 0.000 1.056 70 S CA -0.338 57.802 58.200 -0.099 0.000 1.042 70 S CB 0.400 63.571 63.200 -0.047 0.000 0.822 70 S HN 0.195 nan 8.310 nan 0.000 0.465 71 S N 1.650 117.200 115.700 -0.250 0.000 3.427 71 S HA -0.271 4.199 4.470 0.001 0.000 0.373 71 S C -0.082 174.423 174.600 -0.160 0.000 0.973 71 S CA 0.655 58.684 58.200 -0.285 0.000 1.218 71 S CB -2.121 61.026 63.200 -0.089 0.000 0.912 71 S HN 0.729 nan 8.310 nan 0.000 0.483 72 Y N -4.324 115.993 120.300 0.028 0.000 3.491 72 Y HA -0.232 4.318 4.550 0.001 0.000 0.215 72 Y C 0.543 176.453 175.900 0.018 0.000 1.219 72 Y CA 0.426 58.544 58.100 0.031 0.000 1.485 72 Y CB -2.114 36.368 38.460 0.036 0.000 1.450 72 Y HN 0.601 nan 8.280 nan 0.000 0.603 73 L N 1.199 122.470 121.223 0.079 0.000 2.360 73 L HA 0.649 4.989 4.340 0.001 0.000 0.276 73 L C 0.847 177.743 176.870 0.044 0.000 1.121 73 L CA -0.156 54.710 54.840 0.043 0.000 0.845 73 L CB 0.688 42.749 42.059 0.004 0.000 1.143 73 L HN 0.300 nan 8.230 nan 0.000 0.452 74 A N 4.355 127.189 122.820 0.023 0.000 2.545 74 A HA 0.493 4.813 4.320 0.001 0.000 0.253 74 A C 0.514 178.105 177.584 0.012 0.000 1.074 74 A CA 0.677 52.713 52.037 -0.002 0.000 0.760 74 A CB -0.894 18.075 19.000 -0.052 0.000 1.005 74 A HN 0.963 nan 8.150 nan 0.000 0.506 75 G N 1.806 110.635 108.800 0.047 0.000 2.733 75 G HA2 0.653 4.614 3.960 0.001 0.000 0.288 75 G HA3 0.653 4.614 3.960 0.001 0.000 0.288 75 G C -2.098 172.869 174.900 0.112 0.000 1.373 75 G CA -0.847 44.284 45.100 0.052 0.000 0.895 75 G HN 0.317 nan 8.290 nan 0.000 0.479 76 P HA 0.016 nan 4.420 nan 0.000 0.230 76 P C 0.253 177.612 177.300 0.097 0.000 1.158 76 P CA 1.035 64.048 63.100 -0.145 0.000 0.769 76 P CB 0.210 31.645 31.700 -0.440 0.000 0.807 77 D N -2.028 118.511 120.400 0.231 0.000 2.368 77 D HA 0.050 4.691 4.640 0.001 0.000 0.218 77 D C -0.011 176.486 176.300 0.328 0.000 1.112 77 D CA -0.370 53.828 54.000 0.330 0.000 0.834 77 D CB -0.598 40.325 40.800 0.206 0.000 0.953 77 D HN -0.039 nan 8.370 nan 0.000 0.505 78 D N 0.746 121.379 120.400 0.387 0.000 2.372 78 D HA 0.189 4.830 4.640 0.001 0.000 0.243 78 D C 0.370 177.014 176.300 0.572 0.000 1.121 78 D CA -0.079 54.164 54.000 0.405 0.000 0.898 78 D CB 1.462 42.459 40.800 0.329 0.000 1.202 78 D HN 0.163 nan 8.370 nan 0.000 0.428 79 I N 2.077 122.919 120.570 0.453 0.000 2.315 79 I HA 0.056 4.227 4.170 0.001 0.000 0.291 79 I C -0.045 176.211 176.117 0.233 0.000 1.006 79 I CA -0.905 60.629 61.300 0.390 0.000 1.265 79 I CB 0.684 38.836 38.000 0.254 0.000 1.387 79 I HN 0.271 nan 8.210 nan 0.000 0.475 80 Y N 7.642 127.944 120.300 0.002 0.000 2.442 80 Y HA 0.338 4.889 4.550 0.001 0.000 0.330 80 Y C -0.589 175.128 175.900 -0.306 0.000 1.129 80 Y CA -0.152 57.610 58.100 -0.563 0.000 1.365 80 Y CB 0.658 38.893 38.460 -0.376 0.000 1.233 80 Y HN 0.244 nan 8.280 nan 0.000 0.529 81 V N 7.063 126.276 119.914 -1.170 0.000 2.448 81 V HA 0.298 4.418 4.120 0.001 0.000 0.295 81 V C -0.141 175.305 176.094 -1.080 0.000 1.025 81 V CA -0.706 61.104 62.300 -0.816 0.000 0.859 81 V CB 1.315 32.914 31.823 -0.374 0.000 0.988 81 V HN 0.921 nan 8.190 nan 0.000 0.431 82 S N 5.609 120.914 115.700 -0.660 0.000 2.603 82 S HA 0.346 4.817 4.470 0.001 0.000 0.268 82 S C -1.686 172.844 174.600 -0.116 0.000 1.317 82 S CA -0.883 57.151 58.200 -0.275 0.000 1.012 82 S CB 1.291 64.490 63.200 -0.002 0.000 0.926 82 S HN 0.546 nan 8.310 nan 0.000 0.539 83 P HA 0.002 nan 4.420 nan 0.000 0.223 83 P C 1.365 178.652 177.300 -0.022 0.000 1.151 83 P CA 1.022 64.128 63.100 0.011 0.000 0.787 83 P CB -0.126 31.615 31.700 0.069 0.000 0.788 84 S N -1.874 113.810 115.700 -0.026 0.000 2.501 84 S HA 0.001 4.471 4.470 0.001 0.000 0.220 84 S C 1.894 176.427 174.600 -0.112 0.000 0.997 84 S CA 0.244 58.410 58.200 -0.057 0.000 0.919 84 S CB -0.682 62.498 63.200 -0.033 0.000 0.778 84 S HN 0.121 nan 8.310 nan 0.000 0.523 85 Q N 0.702 120.450 119.800 -0.088 0.000 2.061 85 Q HA 0.215 4.556 4.340 0.001 0.000 0.195 85 Q C 2.031 177.988 176.000 -0.072 0.000 0.967 85 Q CA 1.240 56.991 55.803 -0.086 0.000 0.829 85 Q CB -0.330 28.410 28.738 0.002 0.000 0.900 85 Q HN 0.500 nan 8.270 nan 0.000 0.450 86 I N 0.651 121.195 120.570 -0.044 0.000 2.118 86 I HA -0.359 3.811 4.170 0.001 0.000 0.241 86 I C 2.530 178.624 176.117 -0.038 0.000 1.070 86 I CA 1.444 62.733 61.300 -0.019 0.000 1.327 86 I CB -0.160 37.817 38.000 -0.039 0.000 1.034 86 I HN 0.137 nan 8.210 nan 0.000 0.405 87 R N -0.154 120.304 120.500 -0.071 0.000 2.083 87 R HA -0.211 4.129 4.340 0.001 0.000 0.237 87 R C 2.456 178.676 176.300 -0.134 0.000 1.137 87 R CA 1.615 57.668 56.100 -0.079 0.000 0.951 87 R CB -0.321 29.936 30.300 -0.072 0.000 0.851 87 R HN 0.202 nan 8.270 nan 0.000 0.434 88 R N -0.085 120.256 120.500 -0.265 0.000 2.122 88 R HA -0.163 4.178 4.340 0.001 0.000 0.236 88 R C 1.580 177.641 176.300 -0.398 0.000 1.129 88 R CA 2.099 57.913 56.100 -0.477 0.000 0.925 88 R CB -0.299 29.437 30.300 -0.940 0.000 0.850 88 R HN 0.133 nan 8.270 nan 0.000 0.431 89 F N 0.468 120.412 119.950 -0.010 0.000 2.732 89 F HA 0.224 4.751 4.527 0.001 0.000 0.303 89 F C 0.521 176.316 175.800 -0.008 0.000 1.110 89 F CA -0.324 57.671 58.000 -0.008 0.000 1.355 89 F CB -0.562 38.431 39.000 -0.012 0.000 1.081 89 F HN 0.137 nan 8.300 nan 0.000 0.565 90 N N 2.006 120.756 118.700 0.083 0.000 2.696 90 N HA -0.212 4.529 4.740 0.001 0.000 0.256 90 N C -0.420 175.131 175.510 0.068 0.000 1.031 90 N CA 0.151 53.234 53.050 0.055 0.000 0.730 90 N CB -0.839 37.678 38.487 0.049 0.000 0.894 90 N HN 0.293 nan 8.380 nan 0.000 0.544 91 L N 0.686 121.947 121.223 0.065 0.000 2.466 91 L HA 0.400 4.740 4.340 0.001 0.000 0.257 91 L C 1.140 178.026 176.870 0.027 0.000 1.189 91 L CA -0.071 54.801 54.840 0.052 0.000 0.813 91 L CB 0.688 42.775 42.059 0.048 0.000 1.118 91 L HN 0.136 nan 8.230 nan 0.000 0.471 92 R N -0.539 119.972 120.500 0.019 0.000 2.668 92 R HA 0.270 4.610 4.340 0.001 0.000 0.272 92 R C -0.855 175.443 176.300 -0.003 0.000 1.019 92 R CA -0.719 55.392 56.100 0.018 0.000 0.894 92 R CB 2.213 32.538 30.300 0.041 0.000 1.228 92 R HN 0.725 nan 8.270 nan 0.000 0.460 93 T N -0.769 113.782 114.554 -0.005 0.000 2.908 93 T HA 0.260 4.610 4.350 0.001 0.000 0.301 93 T C 1.100 175.775 174.700 -0.041 0.000 1.019 93 T CA 1.260 63.344 62.100 -0.026 0.000 1.152 93 T CB 0.682 69.538 68.868 -0.020 0.000 0.966 93 T HN 0.854 nan 8.240 nan 0.000 0.540 94 G N 3.006 111.761 108.800 -0.075 0.000 2.195 94 G HA2 -0.178 3.782 3.960 0.001 0.000 0.224 94 G HA3 -0.178 3.782 3.960 0.001 0.000 0.224 94 G C -0.199 174.652 174.900 -0.082 0.000 0.990 94 G CA -0.052 44.992 45.100 -0.093 0.000 0.639 94 G HN 0.851 nan 8.290 nan 0.000 0.514 95 D N 1.454 121.811 120.400 -0.071 0.000 2.414 95 D HA 0.490 5.131 4.640 0.001 0.000 0.242 95 D C 0.482 176.703 176.300 -0.132 0.000 1.129 95 D CA 0.782 54.727 54.000 -0.093 0.000 0.885 95 D CB 1.037 41.800 40.800 -0.062 0.000 1.198 95 D HN 0.088 nan 8.370 nan 0.000 0.437 96 T N 2.768 117.185 114.554 -0.228 0.000 2.767 96 T HA 0.560 4.910 4.350 0.001 0.000 0.284 96 T C 0.281 174.796 174.700 -0.308 0.000 0.973 96 T CA -0.491 61.437 62.100 -0.287 0.000 0.996 96 T CB 0.533 69.097 68.868 -0.507 0.000 0.927 96 T HN 0.148 nan 8.240 nan 0.000 0.456 97 I N 1.929 122.389 120.570 -0.184 0.000 2.582 97 I HA 0.455 4.626 4.170 0.001 0.000 0.292 97 I C 0.046 176.114 176.117 -0.081 0.000 1.066 97 I CA -0.731 60.486 61.300 -0.139 0.000 1.053 97 I CB 2.365 40.318 38.000 -0.079 0.000 1.241 97 I HN 0.526 nan 8.210 nan 0.000 0.421 98 S N 2.230 117.883 115.700 -0.077 0.000 2.759 98 S HA 0.999 5.470 4.470 0.001 0.000 0.310 98 S C -0.125 174.483 174.600 0.015 0.000 1.123 98 S CA -0.398 57.793 58.200 -0.014 0.000 0.959 98 S CB 2.343 65.526 63.200 -0.029 0.000 1.172 98 S HN 1.056 nan 8.310 nan 0.000 0.539 99 G N 0.594 109.441 108.800 0.078 0.000 2.359 99 G HA2 0.182 4.143 3.960 0.001 0.000 0.314 99 G HA3 0.182 4.143 3.960 0.001 0.000 0.314 99 G C -1.940 173.102 174.900 0.236 0.000 1.364 99 G CA -1.091 44.083 45.100 0.122 0.000 0.978 99 G HN 0.551 nan 8.290 nan 0.000 0.615 100 K N 0.067 120.616 120.400 0.248 0.000 2.401 100 K HA 0.491 4.812 4.320 0.001 0.000 0.278 100 K C 0.757 177.455 176.600 0.162 0.000 1.018 100 K CA 0.032 56.453 56.287 0.223 0.000 0.981 100 K CB 0.667 33.275 32.500 0.180 0.000 0.933 100 K HN 0.601 nan 8.250 nan 0.000 0.477 101 I N 0.308 120.969 120.570 0.151 0.000 2.530 101 I HA 0.508 4.678 4.170 0.001 0.000 0.297 101 I C -0.509 175.748 176.117 0.233 0.000 1.011 101 I CA -1.222 60.202 61.300 0.207 0.000 1.107 101 I CB 1.876 40.029 38.000 0.254 0.000 1.285 101 I HN 0.561 nan 8.210 nan 0.000 0.436 102 R N 3.887 124.509 120.500 0.204 0.000 2.598 102 R HA 0.750 5.091 4.340 0.001 0.000 0.279 102 R C -2.927 173.324 176.300 -0.081 0.000 0.984 102 R CA -1.924 54.233 56.100 0.094 0.000 0.999 102 R CB 0.553 30.879 30.300 0.043 0.000 1.114 102 R HN 0.321 nan 8.270 nan 0.000 0.493 103 P HA 0.146 nan 4.420 nan 0.000 0.272 103 P C -2.497 174.514 177.300 -0.481 0.000 1.230 103 P CA -1.388 61.268 63.100 -0.739 0.000 0.788 103 P CB -0.018 31.448 31.700 -0.391 0.000 0.949 104 P HA 0.235 nan 4.420 nan 0.000 0.282 104 P C -0.482 176.728 177.300 -0.150 0.000 1.262 104 P CA -0.066 62.907 63.100 -0.211 0.000 0.773 104 P CB 0.534 32.171 31.700 -0.105 0.000 0.879 105 K N 1.856 122.194 120.400 -0.104 0.000 2.090 105 K HA 0.164 4.484 4.320 0.001 0.000 0.250 105 K C 0.337 176.901 176.600 -0.060 0.000 1.004 105 K CA -0.692 55.548 56.287 -0.078 0.000 0.919 105 K CB 0.552 33.014 32.500 -0.064 0.000 1.045 105 K HN 0.475 nan 8.250 nan 0.000 0.471 106 E N 0.665 120.837 120.200 -0.048 0.000 2.900 106 E HA -0.180 4.170 4.350 0.001 0.000 0.259 106 E C 0.768 177.343 176.600 -0.041 0.000 0.918 106 E CA 0.885 57.263 56.400 -0.038 0.000 0.960 106 E CB -0.200 29.481 29.700 -0.031 0.000 0.908 106 E HN 0.926 nan 8.360 nan 0.000 0.511 107 G N 2.981 111.759 108.800 -0.038 0.000 2.258 107 G HA2 -0.270 3.691 3.960 0.001 0.000 0.233 107 G HA3 -0.270 3.691 3.960 0.001 0.000 0.233 107 G C 0.105 174.974 174.900 -0.051 0.000 1.006 107 G CA 0.289 45.363 45.100 -0.042 0.000 0.620 107 G HN 0.559 nan 8.290 nan 0.000 0.511 108 E N -0.858 119.310 120.200 -0.052 0.000 2.254 108 E HA 0.770 5.121 4.350 0.001 0.000 0.258 108 E C 0.851 177.444 176.600 -0.011 0.000 1.033 108 E CA -0.922 55.450 56.400 -0.047 0.000 0.893 108 E CB 1.566 31.223 29.700 -0.071 0.000 1.204 108 E HN 0.157 nan 8.360 nan 0.000 0.425 109 R N -0.162 120.363 120.500 0.043 0.000 2.568 109 R HA 0.165 4.505 4.340 0.001 0.000 0.254 109 R C -0.629 175.578 176.300 -0.155 0.000 0.925 109 R CA 0.077 56.131 56.100 -0.077 0.000 1.025 109 R CB 0.761 30.967 30.300 -0.158 0.000 1.428 109 R HN 0.480 nan 8.270 nan 0.000 0.573 110 Y N -1.015 119.390 120.300 0.177 0.000 2.512 110 Y HA 0.355 4.905 4.550 0.000 0.000 0.348 110 Y C -0.388 175.690 175.900 0.297 0.000 0.990 110 Y CA -1.186 57.131 58.100 0.361 0.000 1.033 110 Y CB 1.230 39.971 38.460 0.469 0.000 1.259 110 Y HN -0.216 nan 8.280 nan 0.000 0.461 111 F N 1.876 122.100 119.950 0.456 0.000 2.602 111 F HA 0.320 4.848 4.527 0.001 0.000 0.367 111 F C 0.623 176.607 175.800 0.307 0.000 1.126 111 F CA 0.489 58.663 58.000 0.291 0.000 1.321 111 F CB 0.415 39.551 39.000 0.226 0.000 1.094 111 F HN 0.492 nan 8.300 nan 0.000 0.594 112 A N 3.664 126.697 122.820 0.355 0.000 2.401 112 A HA 0.623 4.943 4.320 0.001 0.000 0.310 112 A C -1.406 176.315 177.584 0.227 0.000 1.075 112 A CA -0.886 51.337 52.037 0.309 0.000 0.746 112 A CB 1.218 20.401 19.000 0.305 0.000 1.277 112 A HN 0.629 nan 8.150 nan 0.000 0.425 113 L N 2.043 123.360 121.223 0.157 0.000 2.534 113 L HA 0.205 4.546 4.340 0.001 0.000 0.271 113 L C 0.792 177.730 176.870 0.113 0.000 1.178 113 L CA 0.294 55.202 54.840 0.113 0.000 0.907 113 L CB 0.582 42.671 42.059 0.049 0.000 1.164 113 L HN 0.824 nan 8.230 nan 0.000 0.482 114 L N 4.333 125.628 121.223 0.119 0.000 2.349 114 L HA 0.379 4.720 4.340 0.001 0.000 0.200 114 L C 0.410 177.343 176.870 0.106 0.000 1.064 114 L CA 0.775 55.678 54.840 0.106 0.000 0.821 114 L CB 0.011 42.130 42.059 0.101 0.000 1.027 114 L HN 0.556 nan 8.230 nan 0.000 0.476 115 K N -0.698 119.770 120.400 0.114 0.000 2.385 115 K HA 0.613 4.933 4.320 0.001 0.000 0.248 115 K C -1.524 175.138 176.600 0.103 0.000 0.955 115 K CA -0.851 55.507 56.287 0.119 0.000 0.816 115 K CB 2.661 35.225 32.500 0.107 0.000 1.250 115 K HN -0.191 nan 8.250 nan 0.000 0.434 116 V N 3.563 123.533 119.914 0.093 0.000 2.370 116 V HA 0.141 4.262 4.120 0.001 0.000 0.279 116 V C 0.273 176.313 176.094 -0.090 0.000 1.029 116 V CA -0.542 61.748 62.300 -0.016 0.000 0.870 116 V CB 1.210 32.967 31.823 -0.110 0.000 0.984 116 V HN 0.738 nan 8.190 nan 0.000 0.451 117 N N 2.917 121.575 118.700 -0.071 0.000 2.349 117 N HA 0.096 4.836 4.740 0.001 0.000 0.180 117 N C 0.380 175.814 175.510 -0.126 0.000 1.024 117 N CA 0.694 53.695 53.050 -0.082 0.000 0.869 117 N CB 0.533 38.986 38.487 -0.056 0.000 1.022 117 N HN 0.693 nan 8.380 nan 0.000 0.433 118 E N 0.372 120.491 120.200 -0.135 0.000 2.246 118 E HA 0.402 4.752 4.350 0.001 0.000 0.266 118 E C -1.251 175.225 176.600 -0.207 0.000 0.880 118 E CA -0.426 55.883 56.400 -0.152 0.000 0.762 118 E CB 3.124 32.757 29.700 -0.113 0.000 1.180 118 E HN -0.240 nan 8.360 nan 0.000 0.416 119 V N 4.081 123.867 119.914 -0.212 0.000 2.350 119 V HA 0.164 4.284 4.120 0.001 0.000 0.285 119 V C -0.068 175.894 176.094 -0.219 0.000 1.014 119 V CA -0.854 61.320 62.300 -0.211 0.000 0.831 119 V CB 0.965 32.688 31.823 -0.167 0.000 1.000 119 V HN 0.748 nan 8.190 nan 0.000 0.433 120 N N 5.063 123.518 118.700 -0.409 0.000 2.738 120 N HA -0.252 4.489 4.740 0.001 0.000 0.249 120 N C 0.307 175.541 175.510 -0.461 0.000 1.047 120 N CA 1.098 53.792 53.050 -0.593 0.000 0.707 120 N CB -1.208 36.977 38.487 -0.502 0.000 0.937 120 N HN 0.842 nan 8.380 nan 0.000 0.545 121 F N -3.232 116.640 119.950 -0.131 0.000 2.890 121 F HA -0.325 4.203 4.527 0.001 0.000 0.346 121 F C 1.050 176.820 175.800 -0.050 0.000 0.660 121 F CA 1.323 59.268 58.000 -0.091 0.000 1.091 121 F CB -1.235 37.706 39.000 -0.098 0.000 1.535 121 F HN 0.245 nan 8.300 nan 0.000 0.314 122 D N 0.844 121.288 120.400 0.073 0.000 2.567 122 D HA 0.305 4.945 4.640 0.001 0.000 0.275 122 D C 0.228 176.534 176.300 0.010 0.000 1.195 122 D CA -0.524 53.535 54.000 0.099 0.000 1.087 122 D CB 0.890 41.825 40.800 0.225 0.000 1.165 122 D HN 0.103 nan 8.370 nan 0.000 0.609 123 K N 0.668 121.069 120.400 0.001 0.000 2.249 123 K HA 0.290 4.610 4.320 0.001 0.000 0.280 123 K C -2.252 174.288 176.600 -0.101 0.000 1.033 123 K CA -1.521 54.735 56.287 -0.052 0.000 0.946 123 K CB 0.797 33.279 32.500 -0.030 0.000 1.005 123 K HN -0.029 nan 8.250 nan 0.000 0.469 124 P HA -0.168 nan 4.420 nan 0.000 0.249 124 P C 0.005 177.154 177.300 -0.250 0.000 1.227 124 P CA 1.107 63.955 63.100 -0.420 0.000 0.753 124 P CB 0.075 31.258 31.700 -0.862 0.000 0.966 125 E N -2.491 117.666 120.200 -0.070 0.000 2.564 125 E HA 0.072 4.422 4.350 0.001 0.000 0.203 125 E C 0.532 177.143 176.600 0.018 0.000 0.867 125 E CA -0.086 56.334 56.400 0.034 0.000 1.250 125 E CB -0.616 29.121 29.700 0.062 0.000 1.215 125 E HN 0.159 nan 8.360 nan 0.000 0.566 130 K N 1.402 121.788 120.400 -0.024 0.000 2.270 130 K HA 0.430 4.751 4.320 0.001 0.000 0.276 130 K C 0.128 176.735 176.600 0.011 0.000 1.023 130 K CA -0.102 56.185 56.287 -0.001 0.000 0.955 130 K CB 0.905 33.402 32.500 -0.006 0.000 0.975 130 K HN 0.357 nan 8.250 nan 0.000 0.471 131 I N 2.984 123.580 120.570 0.044 0.000 2.612 131 I HA -0.005 4.166 4.170 0.001 0.000 0.295 131 I C 1.632 177.772 176.117 0.038 0.000 1.011 131 I CA -0.283 61.058 61.300 0.068 0.000 1.326 131 I CB 0.717 38.817 38.000 0.166 0.000 1.427 131 I HN 0.601 nan 8.210 nan 0.000 0.537 132 L N 3.773 124.970 121.223 -0.044 0.000 2.012 132 L HA -0.226 4.115 4.340 0.001 0.000 0.210 132 L C 2.121 178.947 176.870 -0.075 0.000 1.073 132 L CA 1.872 56.643 54.840 -0.114 0.000 0.748 132 L CB -0.265 41.654 42.059 -0.234 0.000 0.891 132 L HN 0.523 nan 8.230 nan 0.000 0.431 133 F N 0.623 120.565 119.950 -0.013 0.000 2.106 133 F HA -0.277 4.250 4.527 0.001 0.000 0.299 133 F C 1.570 177.364 175.800 -0.011 0.000 1.082 133 F CA 1.765 59.758 58.000 -0.012 0.000 1.244 133 F CB -0.524 38.472 39.000 -0.007 0.000 0.997 133 F HN 0.332 nan 8.300 nan 0.000 0.486 134 E N 0.823 121.124 120.200 0.169 0.000 2.220 134 E HA 0.277 4.628 4.350 0.001 0.000 0.256 134 E C -1.390 175.236 176.600 0.043 0.000 0.881 134 E CA -0.570 55.881 56.400 0.086 0.000 0.766 134 E CB 1.175 30.918 29.700 0.072 0.000 1.187 134 E HN 0.058 nan 8.360 nan 0.000 0.419 135 N N 4.135 122.848 118.700 0.021 0.000 2.455 135 N HA 0.246 4.986 4.740 0.001 0.000 0.285 135 N C -0.660 174.849 175.510 -0.003 0.000 1.080 135 N CA -0.540 52.511 53.050 0.003 0.000 0.932 135 N CB 1.590 40.069 38.487 -0.013 0.000 1.610 135 N HN 0.523 nan 8.380 nan 0.000 0.493 136 L N 2.249 123.470 121.223 -0.004 0.000 2.559 136 L HA 0.132 4.472 4.340 0.001 0.000 0.274 136 L C 0.262 177.125 176.870 -0.011 0.000 1.205 136 L CA 0.615 55.451 54.840 -0.005 0.000 0.907 136 L CB -0.302 41.754 42.059 -0.005 0.000 1.153 136 L HN 0.564 nan 8.230 nan 0.000 0.490 137 T N 1.731 116.278 114.554 -0.011 0.000 2.934 137 T HA 0.502 4.852 4.350 0.001 0.000 0.328 137 T C -2.224 172.467 174.700 -0.015 0.000 1.068 137 T CA -1.652 60.438 62.100 -0.017 0.000 1.018 137 T CB 1.426 70.282 68.868 -0.019 0.000 1.009 137 T HN 0.294 nan 8.240 nan 0.000 0.471 138 P HA 0.311 nan 4.420 nan 0.000 0.274 138 P C 0.391 177.682 177.300 -0.014 0.000 1.260 138 P CA -0.834 62.258 63.100 -0.013 0.000 0.793 138 P CB 0.580 32.272 31.700 -0.013 0.000 1.048 139 L N -0.554 120.663 121.223 -0.011 0.000 2.949 139 L HA 0.021 4.362 4.340 0.001 0.000 0.263 139 L C 1.591 178.454 176.870 -0.011 0.000 1.190 139 L CA 1.368 56.203 54.840 -0.009 0.000 1.022 139 L CB -2.286 39.770 42.059 -0.004 0.000 1.313 139 L HN 0.695 nan 8.230 nan 0.000 0.413 140 H N -2.238 116.821 119.070 -0.018 0.000 2.690 140 H HA 0.019 4.575 4.556 0.001 0.000 0.309 140 H C 0.676 175.993 175.328 -0.018 0.000 1.138 140 H CA 0.562 56.596 56.048 -0.023 0.000 1.142 140 H CB -1.982 27.760 29.762 -0.032 0.000 1.410 140 H HN 0.731 nan 8.280 nan 0.000 0.409 141 A N 1.090 123.903 122.820 -0.011 0.000 2.839 141 A HA 0.573 4.893 4.320 0.001 0.000 0.303 141 A C -0.342 177.240 177.584 -0.003 0.000 1.181 141 A CA -0.031 52.003 52.037 -0.005 0.000 0.808 141 A CB 0.550 19.553 19.000 0.005 0.000 1.391 141 A HN 0.722 nan 8.150 nan 0.000 0.433 142 N N 0.206 118.901 118.700 -0.009 0.000 3.184 142 N HA 0.462 5.202 4.740 0.001 0.000 0.353 142 N C 0.291 175.796 175.510 -0.009 0.000 1.441 142 N CA 0.077 53.124 53.050 -0.005 0.000 0.723 142 N CB 0.423 38.906 38.487 -0.006 0.000 1.547 142 N HN 1.069 nan 8.380 nan 0.000 0.624 143 S N 0.237 115.934 115.700 -0.005 0.000 3.818 143 S HA -0.291 4.180 4.470 0.001 0.000 0.171 143 S C 0.421 175.006 174.600 -0.024 0.000 0.475 143 S CA 0.226 58.422 58.200 -0.007 0.000 1.379 143 S CB -1.177 62.014 63.200 -0.015 0.000 1.480 143 S HN 0.643 nan 8.310 nan 0.000 0.313 144 R N 3.356 123.856 120.500 0.000 0.000 2.640 144 R HA 0.221 4.562 4.340 0.001 0.000 0.270 144 R C -0.123 176.160 176.300 -0.029 0.000 1.024 144 R CA -0.306 55.794 56.100 -0.001 0.000 1.085 144 R CB 0.234 30.555 30.300 0.035 0.000 0.963 144 R HN 0.674 nan 8.270 nan 0.000 0.426 145 L N 4.713 125.891 121.223 -0.075 0.000 2.363 145 L HA 0.274 4.614 4.340 0.001 0.000 0.286 145 L C 0.881 177.825 176.870 0.122 0.000 1.106 145 L CA -0.044 54.700 54.840 -0.159 0.000 0.859 145 L CB 0.292 42.228 42.059 -0.204 0.000 1.223 145 L HN 0.606 nan 8.230 nan 0.000 0.446 146 R N 3.289 123.993 120.500 0.340 0.000 2.457 146 R HA 0.696 5.037 4.340 0.001 0.000 0.284 146 R C -0.524 175.929 176.300 0.254 0.000 1.024 146 R CA -0.365 55.889 56.100 0.256 0.000 1.025 146 R CB 1.267 31.685 30.300 0.196 0.000 1.063 146 R HN 0.493 nan 8.270 nan 0.000 0.493 153 S N 0.011 115.682 115.700 -0.049 0.000 2.694 153 S HA 0.469 4.940 4.470 0.001 0.000 0.278 153 S C 1.767 176.346 174.600 -0.036 0.000 1.152 153 S CA 1.179 59.354 58.200 -0.042 0.000 1.010 153 S CB 0.986 64.157 63.200 -0.048 0.000 1.104 153 S HN 1.355 nan 8.310 nan 0.000 0.547 154 T N -1.618 112.918 114.554 -0.030 0.000 2.881 154 T HA -0.065 4.286 4.350 0.001 0.000 0.270 154 T C 1.288 175.977 174.700 -0.018 0.000 1.068 154 T CA 1.384 63.471 62.100 -0.021 0.000 1.131 154 T CB -0.802 68.057 68.868 -0.014 0.000 0.871 154 T HN 0.720 nan 8.240 nan 0.000 0.479 155 E N 1.038 121.221 120.200 -0.028 0.000 2.204 155 E HA -0.128 4.222 4.350 0.001 0.000 0.194 155 E C 1.791 178.379 176.600 -0.021 0.000 0.989 155 E CA 1.069 57.452 56.400 -0.028 0.000 0.824 155 E CB -0.186 29.489 29.700 -0.042 0.000 0.756 155 E HN 0.472 nan 8.360 nan 0.000 0.477 156 D N 0.499 120.883 120.400 -0.027 0.000 2.317 156 D HA -0.045 4.596 4.640 0.001 0.000 0.211 156 D C 1.813 178.108 176.300 -0.007 0.000 0.966 156 D CA 0.290 54.279 54.000 -0.019 0.000 0.876 156 D CB 0.086 40.869 40.800 -0.028 0.000 0.927 156 D HN 0.093 nan 8.370 nan 0.000 0.519 157 L N -0.122 121.096 121.223 -0.009 0.000 1.997 157 L HA -0.251 4.090 4.340 0.001 0.000 0.216 157 L C 2.440 179.317 176.870 0.012 0.000 1.074 157 L CA 1.580 56.417 54.840 -0.006 0.000 0.763 157 L CB -1.015 41.042 42.059 -0.004 0.000 0.890 157 L HN 0.073 nan 8.230 nan 0.000 0.434 158 T N -0.218 114.351 114.554 0.025 0.000 2.665 158 T HA -0.273 4.077 4.350 0.001 0.000 0.268 158 T C 1.950 176.676 174.700 0.043 0.000 1.035 158 T CA 1.581 63.706 62.100 0.041 0.000 1.151 158 T CB -0.309 68.583 68.868 0.040 0.000 0.862 158 T HN 0.508 nan 8.240 nan 0.000 0.438 159 A N 2.196 125.036 122.820 0.035 0.000 1.859 159 A HA -0.198 4.123 4.320 0.001 0.000 0.217 159 A C 2.369 179.983 177.584 0.050 0.000 1.198 159 A CA 1.662 53.726 52.037 0.045 0.000 0.629 159 A CB -0.584 18.440 19.000 0.039 0.000 0.830 159 A HN 0.390 nan 8.150 nan 0.000 0.446 160 R N -0.568 119.952 120.500 0.033 0.000 2.113 160 R HA -0.164 4.176 4.340 0.001 0.000 0.244 160 R C 2.112 178.435 176.300 0.039 0.000 1.142 160 R CA 1.731 57.845 56.100 0.024 0.000 0.953 160 R CB -1.263 29.029 30.300 -0.014 0.000 0.860 160 R HN 0.454 nan 8.270 nan 0.000 0.438 161 V N 1.605 121.545 119.914 0.044 0.000 2.261 161 V HA -0.234 3.887 4.120 0.001 0.000 0.246 161 V C 2.501 178.667 176.094 0.120 0.000 1.047 161 V CA 1.606 63.958 62.300 0.087 0.000 1.015 161 V CB -0.579 31.296 31.823 0.087 0.000 0.642 161 V HN 0.154 nan 8.190 nan 0.000 0.446 162 L N 0.032 121.308 121.223 0.090 0.000 2.043 162 L HA -0.247 4.094 4.340 0.001 0.000 0.212 162 L C 2.231 179.149 176.870 0.080 0.000 1.075 162 L CA 2.070 56.958 54.840 0.079 0.000 0.752 162 L CB -0.623 41.478 42.059 0.070 0.000 0.891 162 L HN 0.325 nan 8.230 nan 0.000 0.432 163 D N -0.965 119.488 120.400 0.089 0.000 2.178 163 D HA -0.125 4.516 4.640 0.001 0.000 0.202 163 D C 2.181 178.553 176.300 0.121 0.000 0.974 163 D CA 1.252 55.312 54.000 0.100 0.000 0.841 163 D CB 0.057 40.919 40.800 0.104 0.000 0.953 163 D HN 0.340 nan 8.370 nan 0.000 0.478 164 L N -0.406 120.905 121.223 0.146 0.000 2.249 164 L HA 0.145 4.486 4.340 0.001 0.000 0.207 164 L C 2.320 179.288 176.870 0.163 0.000 1.090 164 L CA 0.708 55.675 54.840 0.212 0.000 0.802 164 L CB -0.158 42.046 42.059 0.242 0.000 0.947 164 L HN -0.107 nan 8.230 nan 0.000 0.453 165 A N -0.326 122.553 122.820 0.099 0.000 2.044 165 A HA 0.093 4.413 4.320 0.001 0.000 0.213 165 A C 1.149 178.628 177.584 -0.175 0.000 1.169 165 A CA 0.904 52.827 52.037 -0.190 0.000 0.724 165 A CB 0.088 19.046 19.000 -0.070 0.000 0.840 165 A HN 0.396 nan 8.150 nan 0.000 0.463 166 S N -1.207 114.466 115.700 -0.046 0.000 2.849 166 S HA 0.371 4.841 4.470 0.001 0.000 0.141 166 S C -3.381 171.233 174.600 0.023 0.000 1.109 166 S CA -1.171 57.020 58.200 -0.016 0.000 1.106 166 S CB 0.176 63.380 63.200 0.005 0.000 1.637 166 S HN 0.009 nan 8.310 nan 0.000 0.457 167 P HA 0.349 nan 4.420 nan 0.000 0.267 167 P C -0.458 176.866 177.300 0.040 0.000 1.209 167 P CA -0.030 63.096 63.100 0.044 0.000 0.763 167 P CB 0.261 31.990 31.700 0.047 0.000 0.816 168 I N 2.160 122.754 120.570 0.041 0.000 2.488 168 I HA 0.596 4.767 4.170 0.001 0.000 0.299 168 I C 1.241 177.363 176.117 0.008 0.000 0.984 168 I CA -0.087 61.229 61.300 0.027 0.000 1.250 168 I CB 1.393 39.411 38.000 0.030 0.000 1.389 168 I HN 0.310 nan 8.210 nan 0.000 0.488 169 G N 3.644 112.440 108.800 -0.006 0.000 2.932 169 G HA2 0.556 4.516 3.960 0.001 0.000 0.283 169 G HA3 0.556 4.516 3.960 0.001 0.000 0.283 169 G C -0.723 174.149 174.900 -0.046 0.000 1.336 169 G CA -1.033 44.051 45.100 -0.027 0.000 1.056 169 G HN 0.499 nan 8.290 nan 0.000 0.522 170 R N -0.018 120.448 120.500 -0.058 0.000 2.248 170 R HA 0.443 4.784 4.340 0.001 0.000 0.337 170 R C 0.727 176.998 176.300 -0.048 0.000 1.085 170 R CA 0.713 56.775 56.100 -0.062 0.000 0.934 170 R CB 0.691 30.949 30.300 -0.070 0.000 1.034 170 R HN 1.115 nan 8.270 nan 0.000 0.465 171 G N 2.132 110.902 108.800 -0.049 0.000 2.159 171 G HA2 -0.201 3.760 3.960 0.001 0.000 0.170 171 G HA3 -0.201 3.760 3.960 0.001 0.000 0.170 171 G C 0.019 174.881 174.900 -0.064 0.000 1.007 171 G CA -0.623 44.444 45.100 -0.055 0.000 0.672 171 G HN 0.503 nan 8.290 nan 0.000 0.507 172 Q N -0.221 119.547 119.800 -0.053 0.000 2.260 172 Q HA 0.453 4.793 4.340 0.001 0.000 0.242 172 Q C 0.160 176.110 176.000 -0.084 0.000 0.932 172 Q CA -0.478 55.293 55.803 -0.054 0.000 0.891 172 Q CB 1.301 30.027 28.738 -0.020 0.000 1.222 172 Q HN 0.240 nan 8.270 nan 0.000 0.453 173 R N 0.844 121.261 120.500 -0.138 0.000 2.391 173 R HA 0.272 4.612 4.340 0.001 0.000 0.310 173 R C -0.299 175.987 176.300 -0.023 0.000 1.174 173 R CA -0.188 55.736 56.100 -0.292 0.000 1.118 173 R CB 0.428 30.389 30.300 -0.564 0.000 1.134 173 R HN 0.633 nan 8.270 nan 0.000 0.524 174 G N 2.930 111.820 108.800 0.150 0.000 2.338 174 G HA2 0.388 4.349 3.960 0.001 0.000 0.298 174 G HA3 0.388 4.349 3.960 0.001 0.000 0.298 174 G C -1.208 173.927 174.900 0.391 0.000 1.140 174 G CA -0.449 44.789 45.100 0.230 0.000 0.860 174 G HN 0.376 nan 8.290 nan 0.000 0.470 175 L N 2.916 124.315 121.223 0.294 0.000 2.356 175 L HA 0.627 4.968 4.340 0.001 0.000 0.277 175 L C -0.591 176.307 176.870 0.047 0.000 0.996 175 L CA -0.667 54.274 54.840 0.168 0.000 0.822 175 L CB 1.577 43.755 42.059 0.198 0.000 1.256 175 L HN 0.439 nan 8.230 nan 0.000 0.413 176 I N 5.885 126.441 120.570 -0.024 0.000 2.354 176 I HA 0.319 4.490 4.170 0.001 0.000 0.286 176 I C -0.688 175.332 176.117 -0.161 0.000 1.007 176 I CA -0.822 60.436 61.300 -0.071 0.000 1.167 176 I CB 1.657 39.636 38.000 -0.035 0.000 1.320 176 I HN 0.241 nan 8.210 nan 0.000 0.458 177 V N 6.270 126.018 119.914 -0.276 0.000 2.368 177 V HA 0.598 4.719 4.120 0.001 0.000 0.266 177 V C 0.427 176.357 176.094 -0.274 0.000 1.045 177 V CA -0.338 61.725 62.300 -0.396 0.000 0.899 177 V CB 0.888 32.266 31.823 -0.742 0.000 1.006 177 V HN 0.800 nan 8.190 nan 0.000 0.470 178 A N 7.847 130.532 122.820 -0.225 0.000 2.356 178 A HA 0.957 5.277 4.320 0.001 0.000 0.310 178 A C -2.868 174.635 177.584 -0.134 0.000 1.075 178 A CA -1.765 50.191 52.037 -0.136 0.000 0.746 178 A CB 1.944 20.887 19.000 -0.095 0.000 1.221 178 A HN 0.603 nan 8.150 nan 0.000 0.443 179 P HA 0.483 nan 4.420 nan 0.000 0.293 179 P C -2.800 174.469 177.300 -0.052 0.000 1.304 179 P CA -1.739 61.318 63.100 -0.073 0.000 0.767 179 P CB -0.382 31.292 31.700 -0.043 0.000 1.247 180 P HA 0.159 nan 4.420 nan 0.000 0.276 180 P C -0.791 176.504 177.300 -0.008 0.000 1.253 180 P CA 0.150 63.232 63.100 -0.030 0.000 0.766 180 P CB -0.100 31.581 31.700 -0.032 0.000 0.845 181 K N 2.018 122.421 120.400 0.004 0.000 3.315 181 K HA -0.068 4.252 4.320 0.001 0.000 0.270 181 K C 0.070 176.713 176.600 0.072 0.000 1.139 181 K CA 0.550 56.858 56.287 0.035 0.000 0.806 181 K CB -2.203 30.317 32.500 0.034 0.000 1.300 181 K HN 0.563 nan 8.250 nan 0.000 0.475 182 A N 0.121 122.986 122.820 0.075 0.000 2.628 182 A HA 0.566 4.886 4.320 0.001 0.000 0.267 182 A C 1.131 178.812 177.584 0.162 0.000 1.159 182 A CA 0.816 52.919 52.037 0.111 0.000 0.972 182 A CB 0.771 19.801 19.000 0.050 0.000 1.211 182 A HN 1.181 nan 8.150 nan 0.000 0.576 183 G N 0.808 109.679 108.800 0.117 0.000 2.140 183 G HA2 -0.270 3.690 3.960 0.001 0.000 0.211 183 G HA3 -0.270 3.690 3.960 0.001 0.000 0.211 183 G C 0.847 175.766 174.900 0.031 0.000 1.013 183 G CA 0.783 45.926 45.100 0.072 0.000 0.705 183 G HN 0.613 nan 8.290 nan 0.000 0.508 184 K N -0.411 119.997 120.400 0.014 0.000 2.009 184 K HA -0.141 4.180 4.320 0.001 0.000 0.210 184 K C 2.441 179.034 176.600 -0.011 0.000 1.049 184 K CA 2.219 58.502 56.287 -0.006 0.000 0.929 184 K CB -0.422 32.062 32.500 -0.027 0.000 0.714 184 K HN 0.314 nan 8.250 nan 0.000 0.440 185 T N 1.550 116.094 114.554 -0.018 0.000 2.595 185 T HA -0.173 4.178 4.350 0.001 0.000 0.264 185 T C 1.916 176.603 174.700 -0.022 0.000 1.058 185 T CA 2.011 64.098 62.100 -0.021 0.000 1.166 185 T CB -0.160 68.693 68.868 -0.025 0.000 0.863 185 T HN 0.271 nan 8.240 nan 0.000 0.415 186 M N 0.203 119.781 119.600 -0.036 0.000 2.149 186 M HA -0.083 4.398 4.480 0.001 0.000 0.261 186 M C 2.360 178.649 176.300 -0.019 0.000 1.064 186 M CA 1.279 56.553 55.300 -0.044 0.000 1.102 186 M CB -0.566 31.981 32.600 -0.088 0.000 1.369 186 M HN 0.201 nan 8.290 nan 0.000 0.408 187 L N 0.933 122.154 121.223 -0.002 0.000 1.989 187 L HA -0.193 4.147 4.340 0.001 0.000 0.211 187 L C 2.111 178.991 176.870 0.016 0.000 1.071 187 L CA 1.867 56.716 54.840 0.016 0.000 0.749 187 L CB -0.683 41.392 42.059 0.028 0.000 0.890 187 L HN 0.204 nan 8.230 nan 0.000 0.431 188 L N -0.790 120.439 121.223 0.010 0.000 1.970 188 L HA -0.293 4.047 4.340 0.001 0.000 0.212 188 L C 2.697 179.577 176.870 0.016 0.000 1.071 188 L CA 1.930 56.779 54.840 0.015 0.000 0.751 188 L CB -0.913 41.151 42.059 0.008 0.000 0.889 188 L HN 0.372 nan 8.230 nan 0.000 0.432 189 Q N -0.407 119.396 119.800 0.004 0.000 2.133 189 Q HA -0.274 4.067 4.340 0.001 0.000 0.208 189 Q C 2.115 178.119 176.000 0.006 0.000 0.991 189 Q CA 1.773 57.577 55.803 0.001 0.000 0.867 189 Q CB -0.492 28.238 28.738 -0.013 0.000 0.911 189 Q HN 0.503 nan 8.270 nan 0.000 0.417 190 N N 1.016 119.720 118.700 0.006 0.000 2.084 190 N HA -0.143 4.597 4.740 0.001 0.000 0.190 190 N C 1.787 177.315 175.510 0.030 0.000 1.030 190 N CA 1.159 54.217 53.050 0.012 0.000 0.849 190 N CB -0.073 38.421 38.487 0.011 0.000 1.012 190 N HN 0.243 nan 8.380 nan 0.000 0.423 191 I N 1.109 121.702 120.570 0.038 0.000 2.264 191 I HA -0.241 3.930 4.170 0.001 0.000 0.248 191 I C 2.442 178.596 176.117 0.061 0.000 1.111 191 I CA 1.021 62.354 61.300 0.055 0.000 1.382 191 I CB -0.323 37.709 38.000 0.055 0.000 1.060 191 I HN 0.119 nan 8.210 nan 0.000 0.418 192 A N 0.392 123.241 122.820 0.048 0.000 1.873 192 A HA -0.227 4.094 4.320 0.001 0.000 0.215 192 A C 2.280 179.895 177.584 0.052 0.000 1.186 192 A CA 1.380 53.447 52.037 0.050 0.000 0.616 192 A CB -0.607 18.415 19.000 0.036 0.000 0.823 192 A HN 0.434 nan 8.150 nan 0.000 0.442 193 Q N -0.124 119.699 119.800 0.038 0.000 2.045 193 Q HA -0.171 4.169 4.340 0.001 0.000 0.206 193 Q C 2.506 178.543 176.000 0.061 0.000 0.991 193 Q CA 1.988 57.812 55.803 0.035 0.000 0.851 193 Q CB -0.345 28.398 28.738 0.009 0.000 0.911 193 Q HN 0.638 nan 8.270 nan 0.000 0.418 194 S N 0.838 116.575 115.700 0.062 0.000 2.359 194 S HA -0.163 4.307 4.470 0.001 0.000 0.224 194 S C 1.980 176.640 174.600 0.100 0.000 1.035 194 S CA 1.151 59.401 58.200 0.085 0.000 1.018 194 S CB -0.308 62.940 63.200 0.079 0.000 0.876 194 S HN 0.274 nan 8.310 nan 0.000 0.448 195 I N 1.481 122.120 120.570 0.115 0.000 2.226 195 I HA -0.248 3.923 4.170 0.001 0.000 0.245 195 I C 2.670 178.852 176.117 0.109 0.000 1.100 195 I CA 1.133 62.528 61.300 0.158 0.000 1.374 195 I CB -0.479 37.606 38.000 0.141 0.000 1.057 195 I HN 0.283 nan 8.210 nan 0.000 0.413 196 A N 0.054 122.926 122.820 0.086 0.000 1.877 196 A HA -0.290 4.030 4.320 0.001 0.000 0.216 196 A C 2.282 179.904 177.584 0.063 0.000 1.186 196 A CA 1.673 53.751 52.037 0.069 0.000 0.620 196 A CB -1.025 18.015 19.000 0.066 0.000 0.822 196 A HN 0.530 nan 8.150 nan 0.000 0.443 197 Y N 0.904 121.182 120.300 -0.036 0.000 2.220 197 Y HA -0.111 4.439 4.550 0.001 0.000 0.291 197 Y C 2.022 177.858 175.900 -0.107 0.000 1.129 197 Y CA 1.991 60.057 58.100 -0.057 0.000 1.161 197 Y CB -0.048 38.382 38.460 -0.050 0.000 0.997 197 Y HN 0.305 nan 8.280 nan 0.000 0.522 198 N N -1.223 117.352 118.700 -0.209 0.000 2.395 198 N HA -0.048 4.692 4.740 0.001 0.000 0.175 198 N C -0.258 174.852 175.510 -0.667 0.000 1.029 198 N CA 0.956 53.700 53.050 -0.510 0.000 0.897 198 N CB -0.006 38.133 38.487 -0.579 0.000 0.991 198 N HN 0.419 nan 8.380 nan 0.000 0.441 199 H N -0.966 118.076 119.070 -0.047 0.000 2.616 199 H HA 0.285 4.841 4.556 0.001 0.000 0.229 199 H C -1.850 173.456 175.328 -0.037 0.000 1.418 199 H CA -1.296 54.730 56.048 -0.038 0.000 1.248 199 H CB 1.251 31.006 29.762 -0.011 0.000 1.822 199 H HN 0.083 nan 8.280 nan 0.000 0.522 200 P HA -0.115 nan 4.420 nan 0.000 0.230 200 P C 1.479 178.780 177.300 0.002 0.000 1.158 200 P CA 1.013 64.109 63.100 -0.007 0.000 0.769 200 P CB 0.351 32.021 31.700 -0.049 0.000 0.807 201 D N -1.549 118.860 120.400 0.016 0.000 2.289 201 D HA -0.064 4.576 4.640 0.001 0.000 0.207 201 D C -0.094 176.210 176.300 0.006 0.000 0.966 201 D CA 0.137 54.138 54.000 0.003 0.000 0.868 201 D CB -0.562 40.242 40.800 0.007 0.000 0.943 201 D HN 0.049 nan 8.370 nan 0.000 0.514 202 C N 1.833 121.150 119.300 0.029 0.000 2.576 202 C HA 0.283 4.744 4.460 0.001 0.000 0.401 202 C C 0.597 175.597 174.990 0.015 0.000 1.314 202 C CA -0.852 58.176 59.018 0.017 0.000 1.855 202 C CB 0.641 28.394 27.740 0.021 0.000 2.537 202 C HN 0.097 nan 8.230 nan 0.000 0.578 203 V N 6.139 126.056 119.914 0.005 0.000 2.415 203 V HA 0.070 4.191 4.120 0.001 0.000 0.267 203 V C 0.179 176.288 176.094 0.024 0.000 1.042 203 V CA -0.038 62.266 62.300 0.007 0.000 1.000 203 V CB 0.341 32.167 31.823 0.004 0.000 1.015 203 V HN 0.635 nan 8.190 nan 0.000 0.478 204 L N 7.461 128.702 121.223 0.031 0.000 2.260 204 L HA 0.517 4.857 4.340 0.001 0.000 0.289 204 L C -0.135 176.765 176.870 0.050 0.000 1.057 204 L CA 0.248 55.113 54.840 0.042 0.000 0.811 204 L CB 0.854 42.941 42.059 0.047 0.000 1.184 204 L HN 0.629 nan 8.230 nan 0.000 0.429 205 M N 5.823 125.459 119.600 0.060 0.000 2.036 205 M HA 0.359 4.839 4.480 0.001 0.000 0.337 205 M C -0.948 175.402 176.300 0.083 0.000 1.012 205 M CA -0.544 54.803 55.300 0.078 0.000 0.962 205 M CB 1.403 34.058 32.600 0.091 0.000 1.423 205 M HN 0.312 nan 8.290 nan 0.000 0.405 206 V N 4.878 124.834 119.914 0.071 0.000 2.432 206 V HA 0.282 4.402 4.120 0.001 0.000 0.271 206 V C -0.440 175.697 176.094 0.073 0.000 1.046 206 V CA -0.573 61.766 62.300 0.065 0.000 0.945 206 V CB 1.143 32.992 31.823 0.044 0.000 0.992 206 V HN 0.579 nan 8.190 nan 0.000 0.471 207 L N 7.621 128.892 121.223 0.081 0.000 2.333 207 L HA 0.664 5.004 4.340 0.001 0.000 0.280 207 L C -0.797 176.094 176.870 0.035 0.000 1.004 207 L CA 0.016 54.905 54.840 0.082 0.000 0.820 207 L CB 1.403 43.543 42.059 0.135 0.000 1.247 207 L HN 0.528 nan 8.230 nan 0.000 0.416 208 L N 6.190 127.425 121.223 0.020 0.000 2.356 208 L HA 0.585 4.926 4.340 0.001 0.000 0.277 208 L C -0.932 175.926 176.870 -0.021 0.000 0.996 208 L CA -0.687 54.148 54.840 -0.007 0.000 0.822 208 L CB 1.914 43.974 42.059 0.001 0.000 1.256 208 L HN 0.418 nan 8.230 nan 0.000 0.413 209 I N 2.657 123.184 120.570 -0.072 0.000 2.406 209 I HA 0.265 4.436 4.170 0.001 0.000 0.290 209 I C -0.001 175.991 176.117 -0.208 0.000 0.999 209 I CA -0.180 61.038 61.300 -0.136 0.000 1.124 209 I CB 1.315 39.192 38.000 -0.205 0.000 1.289 209 I HN 0.667 nan 8.210 nan 0.000 0.441 210 D N 3.803 124.040 120.400 -0.271 0.000 2.760 210 D HA -0.217 4.423 4.640 0.001 0.000 0.244 210 D C -0.014 176.293 176.300 0.012 0.000 1.123 210 D CA 0.862 54.704 54.000 -0.262 0.000 0.719 210 D CB -0.240 40.264 40.800 -0.492 0.000 1.045 210 D HN 0.685 nan 8.370 nan 0.000 0.426 211 E N -0.033 120.219 120.200 0.088 0.000 2.249 211 E HA 0.574 4.925 4.350 0.001 0.000 0.263 211 E C -0.145 176.586 176.600 0.217 0.000 0.950 211 E CA -0.694 55.773 56.400 0.111 0.000 0.827 211 E CB 0.939 30.663 29.700 0.040 0.000 1.220 211 E HN 0.199 nan 8.360 nan 0.000 0.411 212 R N 2.821 123.456 120.500 0.225 0.000 2.441 212 R HA 0.192 4.532 4.340 0.001 0.000 0.284 212 R C -1.808 174.525 176.300 0.055 0.000 1.070 212 R CA -1.449 54.799 56.100 0.247 0.000 1.047 212 R CB 0.458 30.907 30.300 0.248 0.000 1.016 212 R HN 0.474 nan 8.270 nan 0.000 0.477 213 P HA -0.264 nan 4.420 nan 0.000 0.213 213 P C 1.058 178.346 177.300 -0.019 0.000 1.170 213 P CA 1.291 64.355 63.100 -0.061 0.000 0.902 213 P CB 0.110 31.752 31.700 -0.098 0.000 0.789 214 E N 0.638 120.838 120.200 0.000 0.000 2.130 214 E HA -0.272 4.078 4.350 0.001 0.000 0.196 214 E C 1.808 178.410 176.600 0.003 0.000 0.998 214 E CA 1.689 58.091 56.400 0.002 0.000 0.806 214 E CB -1.063 28.644 29.700 0.012 0.000 0.738 214 E HN 0.207 nan 8.360 nan 0.000 0.459 215 E N 0.641 120.849 120.200 0.013 0.000 2.150 215 E HA -0.064 4.287 4.350 0.001 0.000 0.193 215 E C 2.164 178.764 176.600 0.001 0.000 0.985 215 E CA 0.998 57.404 56.400 0.008 0.000 0.814 215 E CB -0.012 29.700 29.700 0.020 0.000 0.752 215 E HN 0.187 nan 8.360 nan 0.000 0.466 216 V N 0.413 120.326 119.914 -0.001 0.000 2.307 216 V HA -0.274 3.847 4.120 0.001 0.000 0.245 216 V C 2.507 178.593 176.094 -0.013 0.000 1.045 216 V CA 2.211 64.506 62.300 -0.008 0.000 1.024 216 V CB -1.183 30.631 31.823 -0.016 0.000 0.651 216 V HN 0.537 nan 8.190 nan 0.000 0.449 217 T N -2.073 112.471 114.554 -0.016 0.000 2.915 217 T HA -0.200 4.150 4.350 0.001 0.000 0.269 217 T C 1.716 176.407 174.700 -0.014 0.000 1.071 217 T CA 1.599 63.688 62.100 -0.017 0.000 1.132 217 T CB -0.259 68.597 68.868 -0.019 0.000 0.878 217 T HN 0.590 nan 8.240 nan 0.000 0.479 218 E N 0.199 120.391 120.200 -0.012 0.000 2.047 218 E HA -0.127 4.223 4.350 0.001 0.000 0.191 218 E C 2.120 178.712 176.600 -0.012 0.000 0.987 218 E CA 1.175 57.567 56.400 -0.013 0.000 0.799 218 E CB -0.188 29.504 29.700 -0.014 0.000 0.752 218 E HN 0.471 nan 8.360 nan 0.000 0.449 219 M N 0.880 120.474 119.600 -0.010 0.000 2.132 219 M HA -0.177 4.303 4.480 0.001 0.000 0.263 219 M C 2.002 178.299 176.300 -0.006 0.000 1.065 219 M CA 1.660 56.956 55.300 -0.007 0.000 1.122 219 M CB -0.047 32.550 32.600 -0.003 0.000 1.365 219 M HN 0.028 nan 8.290 nan 0.000 0.411 220 Q N -0.593 119.201 119.800 -0.009 0.000 2.173 220 Q HA -0.219 4.121 4.340 0.001 0.000 0.208 220 Q C 1.883 177.877 176.000 -0.010 0.000 0.989 220 Q CA 1.782 57.579 55.803 -0.011 0.000 0.872 220 Q CB -0.162 28.566 28.738 -0.018 0.000 0.909 220 Q HN 0.516 nan 8.270 nan 0.000 0.420 221 R N -0.699 119.795 120.500 -0.011 0.000 2.310 221 R HA 0.117 4.457 4.340 0.001 0.000 0.202 221 R C 1.547 177.841 176.300 -0.009 0.000 0.933 221 R CA 0.191 56.284 56.100 -0.011 0.000 1.054 221 R CB 0.407 30.699 30.300 -0.013 0.000 0.985 221 R HN 0.226 nan 8.270 nan 0.000 0.489 222 L N -0.612 120.606 121.223 -0.008 0.000 2.435 222 L HA 0.183 4.524 4.340 0.001 0.000 0.195 222 L C 0.437 177.308 176.870 0.001 0.000 1.072 222 L CA 0.067 54.903 54.840 -0.006 0.000 0.833 222 L CB 0.259 42.312 42.059 -0.009 0.000 1.081 222 L HN -0.133 nan 8.230 nan 0.000 0.485 223 V N 1.767 121.684 119.914 0.004 0.000 2.673 223 V HA -0.062 4.059 4.120 0.001 0.000 0.303 223 V C 0.460 176.562 176.094 0.014 0.000 1.046 223 V CA 0.200 62.508 62.300 0.013 0.000 1.126 223 V CB 0.535 32.368 31.823 0.016 0.000 0.934 223 V HN 0.251 nan 8.190 nan 0.000 0.487 224 K N 4.289 124.701 120.400 0.020 0.000 2.363 224 K HA 0.555 4.875 4.320 0.001 0.000 0.240 224 K C 0.393 177.006 176.600 0.021 0.000 1.169 224 K CA 0.093 56.391 56.287 0.019 0.000 1.131 224 K CB 0.596 33.111 32.500 0.025 0.000 1.771 224 K HN 0.978 nan 8.250 nan 0.000 0.380 225 G N 0.790 109.601 108.800 0.018 0.000 2.317 225 G HA2 -0.031 3.930 3.960 0.001 0.000 0.293 225 G HA3 -0.031 3.930 3.960 0.001 0.000 0.293 225 G C -1.619 173.295 174.900 0.023 0.000 1.287 225 G CA -0.932 44.181 45.100 0.021 0.000 0.850 225 G HN 0.319 nan 8.290 nan 0.000 0.515 226 E N -0.240 119.981 120.200 0.035 0.000 2.220 226 E HA 0.401 4.752 4.350 0.001 0.000 0.272 226 E C -0.285 176.337 176.600 0.037 0.000 1.099 226 E CA -0.144 56.279 56.400 0.039 0.000 0.907 226 E CB 0.897 30.642 29.700 0.075 0.000 1.022 226 E HN 0.267 nan 8.360 nan 0.000 0.428 227 V N 6.135 126.057 119.914 0.014 0.000 2.304 227 V HA 0.157 4.277 4.120 0.001 0.000 0.269 227 V C -0.108 175.983 176.094 -0.005 0.000 1.036 227 V CA -0.572 61.736 62.300 0.012 0.000 0.840 227 V CB 1.116 32.940 31.823 0.002 0.000 1.036 227 V HN 0.397 nan 8.190 nan 0.000 0.466 228 V N 4.423 124.351 119.914 0.024 0.000 2.472 228 V HA 0.895 5.016 4.120 0.001 0.000 0.290 228 V C 0.352 176.466 176.094 0.033 0.000 1.037 228 V CA -0.171 62.139 62.300 0.016 0.000 0.908 228 V CB 1.658 33.547 31.823 0.111 0.000 0.985 228 V HN 0.944 nan 8.190 nan 0.000 0.454 229 A N 3.589 126.418 122.820 0.015 0.000 2.549 229 A HA 0.891 5.211 4.320 0.001 0.000 0.297 229 A C -0.469 177.136 177.584 0.035 0.000 1.061 229 A CA -0.442 51.608 52.037 0.023 0.000 0.690 229 A CB 2.151 21.153 19.000 0.004 0.000 1.287 229 A HN 1.022 nan 8.150 nan 0.000 0.402 230 S N 0.438 116.178 115.700 0.068 0.000 2.502 230 S HA 0.786 5.257 4.470 0.001 0.000 0.304 230 S C -0.064 174.614 174.600 0.131 0.000 1.097 230 S CA 0.056 58.322 58.200 0.110 0.000 1.045 230 S CB 1.266 64.603 63.200 0.229 0.000 1.019 230 S HN 1.613 nan 8.310 nan 0.000 0.481 231 T N -0.216 114.378 114.554 0.066 0.000 2.927 231 T HA 0.492 4.843 4.350 0.001 0.000 0.281 231 T C 0.898 175.646 174.700 0.081 0.000 0.998 231 T CA -0.891 61.211 62.100 0.004 0.000 1.019 231 T CB 0.290 69.055 68.868 -0.171 0.000 1.061 231 T HN 0.821 nan 8.240 nan 0.000 0.518 232 F N -0.014 119.990 119.950 0.090 0.000 2.583 232 F HA 0.114 4.642 4.527 0.001 0.000 0.297 232 F C 0.965 176.814 175.800 0.081 0.000 1.131 232 F CA 0.294 58.354 58.000 0.101 0.000 1.467 232 F CB -1.470 37.550 39.000 0.033 0.000 1.097 232 F HN 0.545 nan 8.300 nan 0.000 0.586 233 D N 0.130 120.424 120.400 -0.178 0.000 2.123 233 D HA -0.107 4.534 4.640 0.001 0.000 0.200 233 D C 0.656 176.929 176.300 -0.044 0.000 0.976 233 D CA 0.898 54.842 54.000 -0.094 0.000 0.831 233 D CB -0.383 40.300 40.800 -0.195 0.000 0.974 233 D HN 0.431 nan 8.370 nan 0.000 0.469 234 E N 2.254 122.400 120.200 -0.089 0.000 2.415 234 E HA 0.078 4.429 4.350 0.001 0.000 0.262 234 E C -2.077 174.377 176.600 -0.243 0.000 1.038 234 E CA -1.140 55.157 56.400 -0.172 0.000 0.921 234 E CB 0.027 29.590 29.700 -0.230 0.000 0.950 234 E HN 0.189 nan 8.360 nan 0.000 0.438 235 P HA 0.001 nan 4.420 nan 0.000 0.274 235 P C 0.087 177.188 177.300 -0.331 0.000 1.246 235 P CA -0.033 62.960 63.100 -0.179 0.000 0.795 235 P CB 0.793 32.430 31.700 -0.105 0.000 1.006 236 A N 2.025 124.764 122.820 -0.135 0.000 1.917 236 A HA -0.242 4.079 4.320 0.001 0.000 0.219 236 A C 2.380 179.893 177.584 -0.117 0.000 1.182 236 A CA 2.821 54.836 52.037 -0.037 0.000 0.633 236 A CB -1.942 17.089 19.000 0.051 0.000 0.819 236 A HN 0.702 nan 8.150 nan 0.000 0.448 237 S N -0.055 115.585 115.700 -0.100 0.000 2.400 237 S HA -0.322 4.148 4.470 0.001 0.000 0.234 237 S C 1.987 176.521 174.600 -0.110 0.000 1.049 237 S CA 2.027 60.179 58.200 -0.081 0.000 1.039 237 S CB -0.386 62.781 63.200 -0.056 0.000 0.856 237 S HN 0.643 nan 8.310 nan 0.000 0.465 238 R N 0.290 120.676 120.500 -0.190 0.000 2.140 238 R HA 0.084 4.425 4.340 0.001 0.000 0.213 238 R C 2.285 178.500 176.300 -0.141 0.000 1.059 238 R CA 1.238 57.234 56.100 -0.174 0.000 1.000 238 R CB -0.619 29.556 30.300 -0.208 0.000 0.910 238 R HN 0.565 nan 8.270 nan 0.000 0.455 239 H N -0.194 118.828 119.070 -0.081 0.000 2.319 239 H HA -0.095 4.461 4.556 0.001 0.000 0.299 239 H C 2.067 177.282 175.328 -0.188 0.000 1.092 239 H CA 1.846 57.822 56.048 -0.120 0.000 1.302 239 H CB -0.598 29.083 29.762 -0.136 0.000 1.373 239 H HN 0.047 nan 8.280 nan 0.000 0.497 240 V N 1.315 121.149 119.914 -0.133 0.000 2.287 240 V HA -0.282 3.839 4.120 0.001 0.000 0.248 240 V C 2.744 178.777 176.094 -0.103 0.000 1.053 240 V CA 2.116 64.247 62.300 -0.283 0.000 1.027 240 V CB -0.530 31.128 31.823 -0.274 0.000 0.646 240 V HN 0.432 nan 8.190 nan 0.000 0.447 241 Q N -0.362 119.411 119.800 -0.045 0.000 1.942 241 Q HA -0.203 4.137 4.340 0.001 0.000 0.203 241 Q C 2.371 178.397 176.000 0.043 0.000 0.987 241 Q CA 2.547 58.353 55.803 0.005 0.000 0.844 241 Q CB -0.361 28.378 28.738 0.003 0.000 0.911 241 Q HN 0.421 nan 8.270 nan 0.000 0.423 242 V N 1.369 121.323 119.914 0.065 0.000 2.252 242 V HA -0.409 3.712 4.120 0.001 0.000 0.255 242 V C 2.431 178.603 176.094 0.130 0.000 1.071 242 V CA 2.382 64.761 62.300 0.133 0.000 1.050 242 V CB -1.148 30.746 31.823 0.119 0.000 0.654 242 V HN 0.608 nan 8.190 nan 0.000 0.448 243 A N -1.187 121.676 122.820 0.073 0.000 1.858 243 A HA -0.287 4.034 4.320 0.001 0.000 0.216 243 A C 2.156 179.904 177.584 0.274 0.000 1.190 243 A CA 2.144 54.248 52.037 0.111 0.000 0.617 243 A CB -0.618 18.318 19.000 -0.108 0.000 0.827 243 A HN 0.617 nan 8.150 nan 0.000 0.443 244 E N -1.492 118.826 120.200 0.197 0.000 2.106 244 E HA -0.182 4.169 4.350 0.001 0.000 0.192 244 E C 1.926 178.583 176.600 0.095 0.000 0.984 244 E CA 1.360 57.884 56.400 0.207 0.000 0.806 244 E CB -0.175 29.625 29.700 0.166 0.000 0.750 244 E HN 0.530 nan 8.360 nan 0.000 0.458 245 M N -0.356 119.259 119.600 0.026 0.000 2.080 245 M HA -0.164 4.317 4.480 0.001 0.000 0.260 245 M C 1.962 178.178 176.300 -0.141 0.000 1.068 245 M CA 1.358 56.576 55.300 -0.136 0.000 1.109 245 M CB -0.175 32.275 32.600 -0.251 0.000 1.342 245 M HN 0.028 nan 8.290 nan 0.000 0.405 246 V N -0.452 119.478 119.914 0.027 0.000 2.358 246 V HA -0.217 3.904 4.120 0.001 0.000 0.246 246 V C 2.275 178.405 176.094 0.060 0.000 1.047 246 V CA 1.767 64.125 62.300 0.096 0.000 1.035 246 V CB -0.627 31.328 31.823 0.220 0.000 0.658 246 V HN 0.562 nan 8.190 nan 0.000 0.452 247 I N -0.271 120.350 120.570 0.086 0.000 2.394 247 I HA -0.150 4.021 4.170 0.001 0.000 0.251 247 I C 2.389 178.445 176.117 -0.102 0.000 1.136 247 I CA 1.551 62.796 61.300 -0.091 0.000 1.425 247 I CB -0.168 37.699 38.000 -0.221 0.000 1.079 247 I HN 0.259 nan 8.210 nan 0.000 0.425 248 E N 0.558 120.724 120.200 -0.058 0.000 2.033 248 E HA -0.250 4.101 4.350 0.001 0.000 0.189 248 E C 2.110 178.664 176.600 -0.076 0.000 0.979 248 E CA 1.076 57.431 56.400 -0.074 0.000 0.802 248 E CB -0.475 29.195 29.700 -0.050 0.000 0.763 248 E HN 0.478 nan 8.360 nan 0.000 0.449 249 K N 1.176 121.527 120.400 -0.082 0.000 2.127 249 K HA -0.210 4.111 4.320 0.001 0.000 0.208 249 K C 2.022 178.608 176.600 -0.024 0.000 1.047 249 K CA 1.657 57.911 56.287 -0.055 0.000 0.927 249 K CB -0.153 32.318 32.500 -0.048 0.000 0.716 249 K HN 0.079 nan 8.250 nan 0.000 0.450 250 A N 1.287 124.086 122.820 -0.034 0.000 1.851 250 A HA -0.221 4.100 4.320 0.001 0.000 0.216 250 A C 1.981 179.530 177.584 -0.058 0.000 1.195 250 A CA 2.036 54.048 52.037 -0.041 0.000 0.622 250 A CB -0.577 18.379 19.000 -0.074 0.000 0.831 250 A HN 0.377 nan 8.150 nan 0.000 0.444 251 K N -0.787 119.555 120.400 -0.098 0.000 2.020 251 K HA -0.187 4.134 4.320 0.001 0.000 0.212 251 K C 2.262 178.828 176.600 -0.056 0.000 1.050 251 K CA 1.582 57.798 56.287 -0.119 0.000 0.929 251 K CB -0.268 32.113 32.500 -0.199 0.000 0.714 251 K HN 0.333 nan 8.250 nan 0.000 0.443 252 R N 0.940 121.424 120.500 -0.027 0.000 2.105 252 R HA -0.105 4.236 4.340 0.001 0.000 0.239 252 R C 2.369 178.732 176.300 0.105 0.000 1.135 252 R CA 1.100 57.225 56.100 0.042 0.000 0.967 252 R CB -0.881 29.430 30.300 0.019 0.000 0.861 252 R HN 0.295 nan 8.270 nan 0.000 0.442 253 L N 0.723 121.973 121.223 0.045 0.000 2.083 253 L HA -0.129 4.211 4.340 0.001 0.000 0.209 253 L C 2.404 179.327 176.870 0.089 0.000 1.083 253 L CA 0.952 55.828 54.840 0.060 0.000 0.752 253 L CB -0.425 41.659 42.059 0.042 0.000 0.899 253 L HN -0.044 nan 8.230 nan 0.000 0.433 254 V N -0.688 119.251 119.914 0.041 0.000 2.548 254 V HA -0.217 3.904 4.120 0.001 0.000 0.249 254 V C 2.135 178.250 176.094 0.035 0.000 1.055 254 V CA 1.413 63.725 62.300 0.020 0.000 1.065 254 V CB -0.548 31.258 31.823 -0.028 0.000 0.681 254 V HN 0.425 nan 8.190 nan 0.000 0.462 255 E N -0.679 119.552 120.200 0.052 0.000 2.204 255 E HA -0.161 4.190 4.350 0.001 0.000 0.195 255 E C 1.552 178.159 176.600 0.012 0.000 0.990 255 E CA 0.832 57.251 56.400 0.031 0.000 0.821 255 E CB -0.142 29.582 29.700 0.039 0.000 0.750 255 E HN 0.695 nan 8.360 nan 0.000 0.477 256 H N 0.656 119.728 119.070 0.004 0.000 2.610 256 H HA 0.130 4.687 4.556 0.001 0.000 0.302 256 H C -0.286 175.048 175.328 0.009 0.000 1.063 256 H CA 0.039 56.097 56.048 0.016 0.000 1.159 256 H CB -0.053 29.735 29.762 0.042 0.000 1.427 256 H HN 0.043 nan 8.280 nan 0.000 0.553 257 K N 1.172 121.613 120.400 0.068 0.000 3.156 257 K HA -0.179 4.141 4.320 0.001 0.000 0.266 257 K C -0.253 176.373 176.600 0.042 0.000 0.966 257 K CA 0.568 56.876 56.287 0.035 0.000 0.719 257 K CB -0.674 31.836 32.500 0.015 0.000 1.333 257 K HN 0.282 nan 8.250 nan 0.000 0.468 258 K N 1.015 121.445 120.400 0.050 0.000 2.208 258 K HA 0.254 4.575 4.320 0.001 0.000 0.247 258 K C -0.470 176.136 176.600 0.009 0.000 0.953 258 K CA -0.873 55.433 56.287 0.032 0.000 0.837 258 K CB 1.344 33.870 32.500 0.043 0.000 1.131 258 K HN 0.007 nan 8.250 nan 0.000 0.431 259 D N 1.814 122.212 120.400 -0.003 0.000 2.313 259 D HA 0.206 4.846 4.640 0.001 0.000 0.239 259 D C -0.669 175.625 176.300 -0.011 0.000 1.142 259 D CA -0.167 53.824 54.000 -0.015 0.000 0.847 259 D CB 1.156 41.941 40.800 -0.025 0.000 1.082 259 D HN 0.008 nan 8.370 nan 0.000 0.480 260 V N 4.160 124.066 119.914 -0.014 0.000 2.444 260 V HA 0.420 4.541 4.120 0.001 0.000 0.294 260 V C 0.343 176.434 176.094 -0.005 0.000 1.022 260 V CA -0.783 61.514 62.300 -0.005 0.000 0.850 260 V CB 1.674 33.493 31.823 -0.007 0.000 0.992 260 V HN 0.337 nan 8.190 nan 0.000 0.426 261 I N 5.611 126.187 120.570 0.011 0.000 2.354 261 I HA 0.483 4.653 4.170 0.001 0.000 0.292 261 I C -0.449 175.695 176.117 0.045 0.000 0.989 261 I CA -0.227 61.086 61.300 0.022 0.000 1.188 261 I CB 1.637 39.653 38.000 0.027 0.000 1.342 261 I HN 0.442 nan 8.210 nan 0.000 0.457 262 I N 7.389 127.994 120.570 0.059 0.000 2.354 262 I HA 0.306 4.477 4.170 0.001 0.000 0.286 262 I C -0.637 175.551 176.117 0.118 0.000 1.007 262 I CA -0.508 60.850 61.300 0.097 0.000 1.167 262 I CB 1.042 39.111 38.000 0.116 0.000 1.320 262 I HN 0.307 nan 8.210 nan 0.000 0.458 263 L N 7.195 128.479 121.223 0.101 0.000 2.261 263 L HA 0.380 4.720 4.340 0.001 0.000 0.289 263 L C -0.458 176.467 176.870 0.092 0.000 1.059 263 L CA -0.573 54.321 54.840 0.091 0.000 0.816 263 L CB 0.919 43.017 42.059 0.064 0.000 1.191 263 L HN 0.431 nan 8.230 nan 0.000 0.431 264 L N 3.396 124.677 121.223 0.097 0.000 2.265 264 L HA 0.424 4.764 4.340 0.001 0.000 0.289 264 L C -0.271 176.589 176.870 -0.017 0.000 1.033 264 L CA 0.062 54.937 54.840 0.059 0.000 0.814 264 L CB 1.057 43.172 42.059 0.093 0.000 1.203 264 L HN 0.370 nan 8.230 nan 0.000 0.423 265 D N 3.635 124.015 120.400 -0.033 0.000 2.317 265 D HA 0.251 4.891 4.640 0.001 0.000 0.252 265 D C -0.327 175.905 176.300 -0.114 0.000 1.174 265 D CA 0.654 54.615 54.000 -0.065 0.000 0.866 265 D CB 0.672 41.444 40.800 -0.046 0.000 1.127 265 D HN 0.789 nan 8.370 nan 0.000 0.467 266 S N 2.455 118.071 115.700 -0.140 0.000 3.984 266 S HA -0.274 4.196 4.470 0.001 0.000 0.510 266 S C 1.150 175.603 174.600 -0.244 0.000 0.814 266 S CA 0.028 58.114 58.200 -0.190 0.000 1.277 266 S CB -1.256 61.842 63.200 -0.170 0.000 1.820 266 S HN 0.598 nan 8.310 nan 0.000 0.521 267 I N 3.189 123.561 120.570 -0.331 0.000 2.361 267 I HA -0.138 4.032 4.170 0.001 0.000 0.251 267 I C 2.555 178.439 176.117 -0.388 0.000 1.133 267 I CA 2.455 63.485 61.300 -0.449 0.000 1.413 267 I CB -0.551 36.984 38.000 -0.775 0.000 1.073 267 I HN 1.057 nan 8.210 nan 0.000 0.424 268 T N -1.377 112.982 114.554 -0.324 0.000 2.821 268 T HA -0.155 4.195 4.350 0.001 0.000 0.267 268 T C 2.134 176.746 174.700 -0.146 0.000 1.046 268 T CA 0.911 62.890 62.100 -0.203 0.000 1.139 268 T CB -0.312 68.467 68.868 -0.149 0.000 0.871 268 T HN 0.235 nan 8.240 nan 0.000 0.454 269 R N 0.320 120.715 120.500 -0.176 0.000 2.153 269 R HA 0.246 4.587 4.340 0.001 0.000 0.218 269 R C 2.351 178.526 176.300 -0.208 0.000 1.072 269 R CA 0.588 56.578 56.100 -0.184 0.000 0.990 269 R CB -1.113 29.062 30.300 -0.209 0.000 0.889 269 R HN 0.439 nan 8.270 nan 0.000 0.452 270 L N 0.735 121.831 121.223 -0.213 0.000 2.072 270 L HA 0.050 4.391 4.340 0.001 0.000 0.205 270 L C 2.114 178.957 176.870 -0.044 0.000 1.079 270 L CA 1.832 56.545 54.840 -0.210 0.000 0.752 270 L CB -0.734 41.154 42.059 -0.286 0.000 0.906 270 L HN 0.094 nan 8.230 nan 0.000 0.436 271 A N -0.053 122.777 122.820 0.017 0.000 1.908 271 A HA -0.215 4.106 4.320 0.001 0.000 0.218 271 A C 2.347 180.006 177.584 0.126 0.000 1.181 271 A CA 1.764 53.891 52.037 0.150 0.000 0.627 271 A CB -0.561 18.499 19.000 0.100 0.000 0.818 271 A HN 0.525 nan 8.150 nan 0.000 0.445 272 R N -0.505 120.015 120.500 0.033 0.000 2.092 272 R HA -0.043 4.298 4.340 0.001 0.000 0.231 272 R C 2.428 178.755 176.300 0.045 0.000 1.119 272 R CA 1.205 57.325 56.100 0.032 0.000 0.970 272 R CB -0.620 29.674 30.300 -0.010 0.000 0.864 272 R HN 0.525 nan 8.270 nan 0.000 0.440 273 A N 0.889 123.712 122.820 0.005 0.000 1.855 273 A HA -0.160 4.161 4.320 0.001 0.000 0.215 273 A C 1.857 179.448 177.584 0.012 0.000 1.191 273 A CA 0.981 53.021 52.037 0.005 0.000 0.613 273 A CB -0.734 18.244 19.000 -0.037 0.000 0.829 273 A HN 0.201 nan 8.150 nan 0.000 0.442 274 Y N 0.422 120.746 120.300 0.040 0.000 2.053 274 Y HA -0.304 4.247 4.550 0.001 0.000 0.277 274 Y C 2.482 178.413 175.900 0.051 0.000 1.159 274 Y CA 1.973 60.101 58.100 0.047 0.000 1.125 274 Y CB -0.957 37.533 38.460 0.049 0.000 0.969 274 Y HN 0.525 nan 8.280 nan 0.000 0.492 275 N N -0.215 118.623 118.700 0.231 0.000 2.132 275 N HA -0.205 4.536 4.740 0.001 0.000 0.191 275 N C 1.571 177.146 175.510 0.107 0.000 1.015 275 N CA 2.295 55.432 53.050 0.145 0.000 0.864 275 N CB -0.471 38.085 38.487 0.114 0.000 1.006 275 N HN 0.467 nan 8.380 nan 0.000 0.430 276 T N -3.838 110.771 114.554 0.093 0.000 3.100 276 T HA 0.140 4.491 4.350 0.001 0.000 0.253 276 T C 1.592 176.332 174.700 0.066 0.000 1.118 276 T CA 0.346 62.487 62.100 0.069 0.000 1.058 276 T CB -0.049 68.853 68.868 0.057 0.000 0.953 276 T HN -0.006 nan 8.240 nan 0.000 0.515 277 V N 1.276 121.241 119.914 0.085 0.000 3.263 277 V HA 0.282 4.402 4.120 0.001 0.000 0.248 277 V C 0.656 176.803 176.094 0.087 0.000 1.145 277 V CA 0.303 62.648 62.300 0.075 0.000 1.107 277 V CB 0.807 32.669 31.823 0.064 0.000 0.797 277 V HN 0.565 nan 8.190 nan 0.000 0.467 278 V N 0.593 120.572 119.914 0.109 0.000 2.427 278 V HA 0.531 4.651 4.120 0.001 0.000 0.286 278 V C -2.023 174.114 176.094 0.072 0.000 1.034 278 V CA -2.038 60.319 62.300 0.095 0.000 0.893 278 V CB 0.526 32.417 31.823 0.114 0.000 0.982 278 V HN 0.216 nan 8.190 nan 0.000 0.452 279 P HA 0.445 nan 4.420 nan 0.000 0.282 279 P C 0.121 177.445 177.300 0.041 0.000 1.286 279 P CA -0.251 62.876 63.100 0.044 0.000 0.777 279 P CB 0.368 32.090 31.700 0.037 0.000 1.184 285 L N 3.421 124.652 121.223 0.014 0.000 2.346 285 L HA 0.765 5.106 4.340 0.001 0.000 0.276 285 L C 0.836 177.716 176.870 0.016 0.000 1.006 285 L CA -0.175 54.675 54.840 0.017 0.000 0.817 285 L CB 2.650 44.720 42.059 0.018 0.000 1.272 285 L HN 0.744 nan 8.230 nan 0.000 0.421 286 T N -2.566 112.000 114.554 0.019 0.000 3.200 286 T HA 0.437 4.787 4.350 0.001 0.000 0.284 286 T C 0.547 175.260 174.700 0.023 0.000 1.009 286 T CA 0.156 62.267 62.100 0.018 0.000 0.907 286 T CB 0.540 69.417 68.868 0.016 0.000 1.120 286 T HN 0.867 nan 8.240 nan 0.000 0.534 287 G N -0.080 108.734 108.800 0.024 0.000 2.465 287 G HA2 0.439 4.399 3.960 0.001 0.000 0.230 287 G HA3 0.439 4.399 3.960 0.001 0.000 0.230 287 G C 0.765 175.683 174.900 0.029 0.000 1.324 287 G CA -0.007 45.108 45.100 0.026 0.000 0.878 287 G HN 1.290 nan 8.290 nan 0.000 0.497 288 G N -1.927 106.889 108.800 0.027 0.000 2.205 288 G HA2 0.001 3.962 3.960 0.001 0.000 0.261 288 G HA3 0.001 3.962 3.960 0.001 0.000 0.261 288 G C 0.675 175.596 174.900 0.036 0.000 0.980 288 G CA 0.848 45.965 45.100 0.029 0.000 0.632 288 G HN 1.822 nan 8.290 nan 0.000 0.533 289 V N 0.637 120.575 119.914 0.039 0.000 2.881 289 V HA 0.635 4.755 4.120 0.001 0.000 0.316 289 V C -0.830 175.290 176.094 0.044 0.000 1.070 289 V CA -0.845 61.484 62.300 0.049 0.000 0.976 289 V CB 1.926 33.784 31.823 0.058 0.000 1.038 289 V HN 0.237 nan 8.190 nan 0.000 0.446 290 D N 3.183 123.613 120.400 0.050 0.000 2.329 290 D HA 0.415 5.055 4.640 0.001 0.000 0.232 290 D C 0.641 176.968 176.300 0.044 0.000 1.088 290 D CA 0.166 54.192 54.000 0.044 0.000 0.835 290 D CB 2.172 43.000 40.800 0.047 0.000 1.078 290 D HN 0.682 nan 8.370 nan 0.000 0.495 291 A N 4.096 126.935 122.820 0.031 0.000 2.125 291 A HA -0.186 4.135 4.320 0.001 0.000 0.219 291 A C 1.850 179.448 177.584 0.023 0.000 1.156 291 A CA 0.873 52.924 52.037 0.023 0.000 0.671 291 A CB -0.280 18.725 19.000 0.008 0.000 0.794 291 A HN 0.688 nan 8.150 nan 0.000 0.459 292 N N 0.489 119.203 118.700 0.024 0.000 2.142 292 N HA -0.119 4.622 4.740 0.001 0.000 0.186 292 N C 1.890 177.434 175.510 0.057 0.000 1.023 292 N CA 1.317 54.381 53.050 0.023 0.000 0.852 292 N CB -0.181 38.316 38.487 0.018 0.000 0.998 292 N HN 0.367 nan 8.380 nan 0.000 0.424 293 A N 1.336 124.194 122.820 0.064 0.000 1.969 293 A HA -0.017 4.304 4.320 0.001 0.000 0.218 293 A C 2.273 179.893 177.584 0.060 0.000 1.169 293 A CA 0.530 52.614 52.037 0.078 0.000 0.635 293 A CB -0.612 18.447 19.000 0.099 0.000 0.810 293 A HN 0.344 nan 8.150 nan 0.000 0.445 294 L N -1.087 120.179 121.223 0.071 0.000 2.362 294 L HA -0.189 4.152 4.340 0.001 0.000 0.219 294 L C 2.390 179.291 176.870 0.052 0.000 1.134 294 L CA 1.088 55.971 54.840 0.071 0.000 0.807 294 L CB -0.484 41.615 42.059 0.067 0.000 0.927 294 L HN 0.644 nan 8.230 nan 0.000 0.447 295 H N 0.308 119.346 119.070 -0.054 0.000 2.321 295 H HA -0.217 4.340 4.556 0.001 0.000 0.295 295 H C 2.192 177.465 175.328 -0.091 0.000 1.102 295 H CA 1.656 57.669 56.048 -0.059 0.000 1.266 295 H CB 0.303 30.038 29.762 -0.044 0.000 1.363 295 H HN 0.275 nan 8.280 nan 0.000 0.492 296 R N -0.367 119.940 120.500 -0.323 0.000 2.073 296 R HA -0.093 4.247 4.340 0.001 0.000 0.234 296 R C -0.530 175.512 176.300 -0.431 0.000 1.134 296 R CA 1.422 57.176 56.100 -0.577 0.000 0.952 296 R CB -1.779 27.894 30.300 -1.046 0.000 0.850 296 R HN 0.489 nan 8.270 nan 0.000 0.433 297 P HA -0.100 nan 4.420 nan 0.000 0.217 297 P C 1.041 178.559 177.300 0.364 0.000 1.150 297 P CA 1.253 64.430 63.100 0.129 0.000 0.832 297 P CB -0.104 31.762 31.700 0.277 0.000 0.787 298 K N -0.269 120.277 120.400 0.244 0.000 2.032 298 K HA -0.134 4.186 4.320 0.001 0.000 0.209 298 K C 2.247 178.965 176.600 0.196 0.000 1.048 298 K CA 1.103 57.516 56.287 0.209 0.000 0.927 298 K CB -0.524 31.977 32.500 0.002 0.000 0.712 298 K HN 0.095 nan 8.250 nan 0.000 0.441 299 R N 0.375 120.892 120.500 0.029 0.000 2.091 299 R HA -0.130 4.210 4.340 0.001 0.000 0.238 299 R C 2.292 178.667 176.300 0.124 0.000 1.136 299 R CA 1.341 57.438 56.100 -0.004 0.000 0.959 299 R CB -0.522 29.670 30.300 -0.179 0.000 0.856 299 R HN 0.207 nan 8.270 nan 0.000 0.437 300 F N 0.144 120.136 119.950 0.070 0.000 2.095 300 F HA -0.255 4.273 4.527 0.001 0.000 0.298 300 F C 2.115 178.050 175.800 0.225 0.000 1.104 300 F CA 1.633 59.717 58.000 0.141 0.000 1.232 300 F CB -0.445 38.670 39.000 0.190 0.000 0.987 300 F HN -0.016 nan 8.300 nan 0.000 0.475 301 F N 0.441 120.622 119.950 0.385 0.000 2.113 301 F HA 0.004 4.532 4.527 0.001 0.000 0.297 301 F C 2.163 178.034 175.800 0.118 0.000 1.103 301 F CA 0.847 59.020 58.000 0.289 0.000 1.248 301 F CB -0.666 38.574 39.000 0.401 0.000 0.999 301 F HN -0.063 nan 8.300 nan 0.000 0.475 302 G N -0.530 108.343 108.800 0.122 0.000 3.318 302 G HA2 0.179 4.139 3.960 0.001 0.000 0.230 302 G HA3 0.179 4.139 3.960 0.001 0.000 0.230 302 G C 0.776 175.634 174.900 -0.070 0.000 1.317 302 G CA 0.426 45.502 45.100 -0.040 0.000 1.197 302 G HN 0.472 nan 8.290 nan 0.000 0.514 303 A N -0.541 122.213 122.820 -0.110 0.000 2.343 303 A HA 0.750 5.071 4.320 0.001 0.000 0.223 303 A C 1.533 179.021 177.584 -0.161 0.000 1.214 303 A CA 0.618 52.562 52.037 -0.154 0.000 0.900 303 A CB 0.196 19.057 19.000 -0.232 0.000 0.942 303 A HN 0.689 nan 8.150 nan 0.000 0.507 304 A N 1.344 124.062 122.820 -0.170 0.000 2.498 304 A HA 0.557 4.877 4.320 0.001 0.000 0.239 304 A C 0.511 178.022 177.584 -0.123 0.000 1.068 304 A CA 0.338 52.283 52.037 -0.153 0.000 0.766 304 A CB -0.037 18.845 19.000 -0.196 0.000 1.003 304 A HN 0.914 nan 8.150 nan 0.000 0.497 305 R N 1.454 121.896 120.500 -0.095 0.000 3.513 305 R HA 0.151 4.492 4.340 0.001 0.000 0.243 305 R C -1.587 174.678 176.300 -0.058 0.000 1.033 305 R CA -0.855 55.200 56.100 -0.074 0.000 1.083 305 R CB 0.166 30.424 30.300 -0.070 0.000 1.246 305 R HN 0.555 nan 8.270 nan 0.000 0.526 306 N N 1.158 119.829 118.700 -0.047 0.000 2.508 306 N HA 0.319 5.060 4.740 0.001 0.000 0.264 306 N C -1.135 174.355 175.510 -0.033 0.000 1.216 306 N CA -0.110 52.917 53.050 -0.037 0.000 0.943 306 N CB 1.598 40.067 38.487 -0.030 0.000 1.113 306 N HN 0.423 nan 8.380 nan 0.000 0.447 307 V N 2.640 122.537 119.914 -0.029 0.000 2.588 307 V HA 0.172 4.293 4.120 0.001 0.000 0.304 307 V C 1.159 177.242 176.094 -0.018 0.000 1.042 307 V CA -0.584 61.701 62.300 -0.024 0.000 0.877 307 V CB 1.750 33.557 31.823 -0.026 0.000 0.996 307 V HN 0.778 nan 8.190 nan 0.000 0.425 308 E N 2.391 122.581 120.200 -0.015 0.000 2.208 308 E HA -0.133 4.218 4.350 0.001 0.000 0.193 308 E C 1.389 177.982 176.600 -0.011 0.000 0.988 308 E CA 0.924 57.317 56.400 -0.012 0.000 0.828 308 E CB 0.405 30.099 29.700 -0.010 0.000 0.763 308 E HN 0.799 nan 8.360 nan 0.000 0.478 309 E N -0.080 120.113 120.200 -0.012 0.000 2.418 309 E HA 0.044 4.394 4.350 0.001 0.000 0.197 309 E C 0.909 177.502 176.600 -0.011 0.000 1.026 309 E CA 0.701 57.093 56.400 -0.013 0.000 0.862 309 E CB 0.359 30.050 29.700 -0.016 0.000 0.799 309 E HN 0.210 nan 8.360 nan 0.000 0.518 310 G N 0.084 108.877 108.800 -0.011 0.000 2.484 310 G HA2 0.294 4.254 3.960 0.001 0.000 0.685 310 G HA3 0.294 4.254 3.960 0.001 0.000 0.685 310 G C 0.138 175.034 174.900 -0.007 0.000 1.294 310 G CA -0.264 44.831 45.100 -0.008 0.000 0.879 310 G HN 0.676 nan 8.290 nan 0.000 0.646 311 G N -0.750 108.045 108.800 -0.007 0.000 2.916 311 G HA2 0.462 4.423 3.960 0.001 0.000 0.533 311 G HA3 0.462 4.423 3.960 0.001 0.000 0.533 311 G C 0.302 175.191 174.900 -0.018 0.000 1.516 311 G CA 0.832 45.927 45.100 -0.008 0.000 0.944 311 G HN 2.866 nan 8.290 nan 0.000 0.555 312 S N -1.354 114.331 115.700 -0.024 0.000 2.625 312 S HA 0.739 5.210 4.470 0.001 0.000 0.271 312 S C -1.159 173.417 174.600 -0.040 0.000 1.161 312 S CA -0.376 57.803 58.200 -0.035 0.000 0.820 312 S CB 2.199 65.375 63.200 -0.040 0.000 1.137 312 S HN 2.141 nan 8.310 nan 0.000 0.470 313 L N 1.463 122.653 121.223 -0.054 0.000 2.342 313 L HA 0.735 5.076 4.340 0.001 0.000 0.276 313 L C -0.407 176.425 176.870 -0.063 0.000 0.997 313 L CA 0.177 54.980 54.840 -0.062 0.000 0.838 313 L CB 1.360 43.365 42.059 -0.089 0.000 1.224 313 L HN 0.970 nan 8.230 nan 0.000 0.416 314 T N 6.191 120.719 114.554 -0.044 0.000 2.794 314 T HA 0.683 5.034 4.350 0.001 0.000 0.280 314 T C -0.386 174.314 174.700 -0.000 0.000 0.987 314 T CA -0.350 61.729 62.100 -0.034 0.000 0.993 314 T CB 0.330 69.180 68.868 -0.029 0.000 0.939 314 T HN 0.500 nan 8.240 nan 0.000 0.449 315 I N 5.558 126.138 120.570 0.017 0.000 2.441 315 I HA 0.528 4.699 4.170 0.001 0.000 0.295 315 I C -0.487 175.744 176.117 0.191 0.000 0.994 315 I CA -0.956 60.416 61.300 0.119 0.000 1.144 315 I CB 1.970 40.079 38.000 0.182 0.000 1.314 315 I HN 0.527 nan 8.210 nan 0.000 0.445 316 I N 5.428 126.119 120.570 0.202 0.000 2.468 316 I HA 0.561 4.732 4.170 0.001 0.000 0.284 316 I C -0.407 175.808 176.117 0.164 0.000 1.038 316 I CA -0.378 61.038 61.300 0.193 0.000 1.083 316 I CB 1.822 39.892 38.000 0.116 0.000 1.223 316 I HN 0.611 nan 8.210 nan 0.000 0.443 317 A N 3.883 126.793 122.820 0.151 0.000 2.355 317 A HA 0.759 5.080 4.320 0.001 0.000 0.317 317 A C -0.008 177.515 177.584 -0.101 0.000 1.094 317 A CA -0.607 51.425 52.037 -0.007 0.000 0.764 317 A CB 1.290 20.206 19.000 -0.140 0.000 1.230 317 A HN 0.668 nan 8.150 nan 0.000 0.448 318 T N -0.013 114.470 114.554 -0.118 0.000 2.869 318 T HA 0.608 4.958 4.350 0.001 0.000 0.295 318 T C 0.103 174.672 174.700 -0.219 0.000 0.987 318 T CA 0.172 62.186 62.100 -0.143 0.000 1.109 318 T CB 1.238 70.039 68.868 -0.111 0.000 0.932 318 T HN 1.580 nan 8.240 nan 0.000 0.518 319 A N 4.830 127.513 122.820 -0.228 0.000 2.267 319 A HA 0.616 4.936 4.320 0.001 0.000 0.315 319 A C 0.239 177.661 177.584 -0.270 0.000 1.297 319 A CA -0.999 50.883 52.037 -0.258 0.000 0.865 319 A CB 0.196 19.077 19.000 -0.199 0.000 1.165 319 A HN 0.947 nan 8.150 nan 0.000 0.513 320 L N 3.524 124.616 121.223 -0.218 0.000 2.410 320 L HA 0.420 4.760 4.340 0.001 0.000 0.273 320 L C 0.191 176.931 176.870 -0.216 0.000 1.152 320 L CA 0.241 54.967 54.840 -0.190 0.000 0.855 320 L CB 0.394 42.370 42.059 -0.138 0.000 1.129 320 L HN 0.646 nan 8.230 nan 0.000 0.463 321 I N 2.110 122.545 120.570 -0.224 0.000 3.042 321 I HA 0.262 4.433 4.170 0.001 0.000 0.310 321 I C -0.523 175.521 176.117 -0.121 0.000 1.117 321 I CA -0.319 60.845 61.300 -0.227 0.000 1.003 321 I CB 2.135 39.894 38.000 -0.402 0.000 1.228 321 I HN 0.675 nan 8.210 nan 0.000 0.443 322 D N 2.619 122.976 120.400 -0.072 0.000 2.837 322 D HA -0.175 4.465 4.640 0.001 0.000 0.230 322 D C 1.259 177.536 176.300 -0.039 0.000 1.152 322 D CA 1.332 55.308 54.000 -0.040 0.000 0.736 322 D CB -1.096 39.682 40.800 -0.037 0.000 1.084 322 D HN 0.857 nan 8.370 nan 0.000 0.429 323 T N -4.014 110.514 114.554 -0.043 0.000 2.985 323 T HA 0.242 4.592 4.350 0.001 0.000 0.266 323 T C 1.788 176.471 174.700 -0.029 0.000 1.076 323 T CA 1.488 63.563 62.100 -0.042 0.000 1.135 323 T CB 0.438 69.277 68.868 -0.049 0.000 0.890 323 T HN 0.817 nan 8.240 nan 0.000 0.480 324 G N 0.639 109.428 108.800 -0.018 0.000 2.157 324 G HA2 -0.200 3.761 3.960 0.001 0.000 0.239 324 G HA3 -0.200 3.761 3.960 0.001 0.000 0.239 324 G C 0.126 175.022 174.900 -0.006 0.000 0.982 324 G CA 0.265 45.359 45.100 -0.010 0.000 0.650 324 G HN 1.099 nan 8.290 nan 0.000 0.527 325 S N 0.009 115.705 115.700 -0.006 0.000 2.451 325 S HA 0.612 5.083 4.470 0.001 0.000 0.301 325 S C 1.705 176.313 174.600 0.013 0.000 1.116 325 S CA 0.091 58.290 58.200 -0.001 0.000 1.093 325 S CB 1.087 64.281 63.200 -0.010 0.000 1.017 325 S HN 0.249 nan 8.310 nan 0.000 0.482 326 K N 3.841 124.251 120.400 0.017 0.000 2.009 326 K HA -0.194 4.126 4.320 0.001 0.000 0.210 326 K C 2.121 178.742 176.600 0.036 0.000 1.049 326 K CA 2.104 58.407 56.287 0.027 0.000 0.929 326 K CB -0.532 31.982 32.500 0.023 0.000 0.714 326 K HN 0.917 nan 8.250 nan 0.000 0.440 327 M N 0.463 120.082 119.600 0.032 0.000 2.229 327 M HA -0.062 4.418 4.480 0.001 0.000 0.264 327 M C 1.026 177.356 176.300 0.050 0.000 1.063 327 M CA 1.732 57.057 55.300 0.042 0.000 1.114 327 M CB -0.231 32.391 32.600 0.036 0.000 1.387 327 M HN -0.165 nan 8.290 nan 0.000 0.420 328 D N 1.213 121.633 120.400 0.033 0.000 2.117 328 D HA -0.132 4.509 4.640 0.001 0.000 0.197 328 D C 2.156 178.501 176.300 0.074 0.000 0.987 328 D CA 1.200 55.218 54.000 0.029 0.000 0.829 328 D CB -0.228 40.568 40.800 -0.006 0.000 0.961 328 D HN 0.450 nan 8.370 nan 0.000 0.460 329 E N 0.515 120.762 120.200 0.079 0.000 2.031 329 E HA -0.099 4.251 4.350 0.001 0.000 0.193 329 E C 2.480 179.167 176.600 0.146 0.000 0.994 329 E CA 0.306 56.780 56.400 0.124 0.000 0.800 329 E CB -0.545 29.209 29.700 0.089 0.000 0.752 329 E HN 0.118 nan 8.360 nan 0.000 0.447 330 V N 1.537 121.512 119.914 0.102 0.000 2.287 330 V HA -0.264 3.857 4.120 0.001 0.000 0.248 330 V C 2.490 178.661 176.094 0.129 0.000 1.053 330 V CA 1.632 63.987 62.300 0.092 0.000 1.027 330 V CB -0.464 31.400 31.823 0.069 0.000 0.646 330 V HN 0.200 nan 8.190 nan 0.000 0.447 331 I N -1.254 119.411 120.570 0.158 0.000 2.208 331 I HA -0.296 3.874 4.170 0.001 0.000 0.245 331 I C 2.386 178.719 176.117 0.360 0.000 1.097 331 I CA 1.862 63.306 61.300 0.241 0.000 1.363 331 I CB -0.448 37.652 38.000 0.167 0.000 1.051 331 I HN 0.387 nan 8.210 nan 0.000 0.413 332 Y N 2.047 122.423 120.300 0.126 0.000 2.097 332 Y HA -0.297 4.253 4.550 0.001 0.000 0.282 332 Y C 2.474 178.472 175.900 0.165 0.000 1.152 332 Y CA 1.594 59.768 58.100 0.123 0.000 1.136 332 Y CB -0.487 38.005 38.460 0.054 0.000 0.975 332 Y HN 0.152 nan 8.280 nan 0.000 0.498 333 E N 0.426 120.619 120.200 -0.011 0.000 2.219 333 E HA -0.195 4.156 4.350 0.001 0.000 0.198 333 E C 1.547 178.089 176.600 -0.097 0.000 0.998 333 E CA 1.536 57.858 56.400 -0.129 0.000 0.818 333 E CB -0.194 29.485 29.700 -0.035 0.000 0.741 333 E HN 0.679 nan 8.360 nan 0.000 0.477 334 E N -1.249 118.941 120.200 -0.017 0.000 2.465 334 E HA 0.058 4.408 4.350 0.001 0.000 0.191 334 E C 0.811 177.188 176.600 -0.371 0.000 1.053 334 E CA 0.063 56.368 56.400 -0.157 0.000 0.869 334 E CB 0.061 29.656 29.700 -0.175 0.000 0.977 334 E HN 0.292 nan 8.360 nan 0.000 0.483 335 F N 0.590 120.521 119.950 -0.031 0.000 2.658 335 F HA 0.162 4.690 4.527 0.001 0.000 0.293 335 F C 1.012 176.820 175.800 0.013 0.000 0.986 335 F CA -0.539 57.476 58.000 0.025 0.000 1.182 335 F CB 0.395 39.399 39.000 0.006 0.000 0.965 335 F HN -0.258 nan 8.300 nan 0.000 0.659 336 K N 1.448 121.852 120.400 0.006 0.000 2.438 336 K HA 0.065 4.386 4.320 0.001 0.000 0.270 336 K C 1.103 177.722 176.600 0.032 0.000 1.095 336 K CA 1.250 57.470 56.287 -0.111 0.000 1.174 336 K CB -0.367 31.785 32.500 -0.579 0.000 0.830 336 K HN 0.566 nan 8.250 nan 0.000 0.487 337 G N 2.781 111.661 108.800 0.134 0.000 2.162 337 G HA2 -0.303 3.657 3.960 0.001 0.000 0.260 337 G HA3 -0.303 3.657 3.960 0.001 0.000 0.260 337 G C 0.498 175.470 174.900 0.121 0.000 0.976 337 G CA 0.771 45.944 45.100 0.121 0.000 0.655 337 G HN 0.794 nan 8.290 nan 0.000 0.533 338 T N -1.717 112.940 114.554 0.172 0.000 3.105 338 T HA 0.546 4.897 4.350 0.001 0.000 0.253 338 T C 1.163 175.995 174.700 0.219 0.000 1.047 338 T CA 0.888 63.088 62.100 0.166 0.000 0.944 338 T CB 1.045 70.003 68.868 0.151 0.000 1.016 338 T HN 1.329 nan 8.240 nan 0.000 0.544 339 G N 1.895 110.858 108.800 0.271 0.000 2.367 339 G HA2 0.370 4.331 3.960 0.001 0.000 0.314 339 G HA3 0.370 4.331 3.960 0.001 0.000 0.314 339 G C 0.651 175.616 174.900 0.108 0.000 1.130 339 G CA -0.885 44.339 45.100 0.207 0.000 0.864 339 G HN 0.377 nan 8.290 nan 0.000 0.486 340 N N 1.598 120.323 118.700 0.041 0.000 2.421 340 N HA 0.012 4.752 4.740 0.001 0.000 0.201 340 N C 0.249 175.793 175.510 0.056 0.000 1.198 340 N CA 0.125 53.198 53.050 0.038 0.000 0.838 340 N CB 0.413 38.902 38.487 0.004 0.000 1.011 340 N HN 0.380 nan 8.380 nan 0.000 0.463 341 M N 1.151 120.803 119.600 0.087 0.000 2.333 341 M HA 0.177 4.658 4.480 0.001 0.000 0.286 341 M C -2.248 174.130 176.300 0.131 0.000 1.113 341 M CA -0.079 55.276 55.300 0.092 0.000 0.959 341 M CB 2.392 35.036 32.600 0.075 0.000 1.776 341 M HN 0.314 nan 8.290 nan 0.000 0.492 342 E N 4.463 124.739 120.200 0.127 0.000 2.343 342 E HA 0.673 5.023 4.350 0.001 0.000 0.278 342 E C -2.351 174.343 176.600 0.157 0.000 0.910 342 E CA -0.934 55.556 56.400 0.150 0.000 0.757 342 E CB 3.022 32.845 29.700 0.205 0.000 1.218 342 E HN 0.632 nan 8.360 nan 0.000 0.435 343 L N 2.570 123.855 121.223 0.104 0.000 2.386 343 L HA 0.553 4.894 4.340 0.001 0.000 0.271 343 L C -1.850 175.045 176.870 0.042 0.000 0.993 343 L CA -0.374 54.530 54.840 0.108 0.000 0.819 343 L CB 1.909 44.000 42.059 0.054 0.000 1.294 343 L HN 0.706 nan 8.230 nan 0.000 0.414 344 H N 4.656 123.738 119.070 0.019 0.000 2.646 344 H HA 0.539 5.096 4.556 0.001 0.000 0.328 344 H C -0.756 174.579 175.328 0.012 0.000 0.998 344 H CA -0.364 55.692 56.048 0.014 0.000 1.225 344 H CB 1.300 31.076 29.762 0.023 0.000 1.457 344 H HN 0.511 nan 8.280 nan 0.000 0.505 345 L N 1.409 122.673 121.223 0.068 0.000 2.453 345 L HA 0.347 4.688 4.340 0.001 0.000 0.261 345 L C 0.618 177.522 176.870 0.058 0.000 1.179 345 L CA -0.292 54.582 54.840 0.058 0.000 0.813 345 L CB 0.935 43.013 42.059 0.031 0.000 1.110 345 L HN 0.465 nan 8.230 nan 0.000 0.466 346 S N 0.526 116.250 115.700 0.041 0.000 2.502 346 S HA 0.317 4.787 4.470 0.001 0.000 0.304 346 S C 0.712 175.312 174.600 -0.000 0.000 1.097 346 S CA -0.753 57.461 58.200 0.022 0.000 1.045 346 S CB 1.590 64.800 63.200 0.016 0.000 1.019 346 S HN 0.672 nan 8.310 nan 0.000 0.481 347 R N 3.115 123.613 120.500 -0.003 0.000 2.096 347 R HA -0.037 4.303 4.340 0.001 0.000 0.235 347 R C 1.700 177.981 176.300 -0.031 0.000 1.127 347 R CA 1.407 57.500 56.100 -0.012 0.000 0.968 347 R CB -0.132 30.163 30.300 -0.008 0.000 0.861 347 R HN 0.655 nan 8.270 nan 0.000 0.440 348 K N 0.222 120.604 120.400 -0.029 0.000 2.009 348 K HA -0.167 4.154 4.320 0.001 0.000 0.210 348 K C 2.101 178.658 176.600 -0.072 0.000 1.049 348 K CA 1.809 58.072 56.287 -0.041 0.000 0.929 348 K CB -0.202 32.281 32.500 -0.029 0.000 0.714 348 K HN 0.225 nan 8.250 nan 0.000 0.440 349 I N 0.712 121.235 120.570 -0.078 0.000 2.252 349 I HA -0.240 3.931 4.170 0.001 0.000 0.245 349 I C 2.550 178.518 176.117 -0.248 0.000 1.102 349 I CA 0.990 62.214 61.300 -0.127 0.000 1.385 349 I CB -0.449 37.499 38.000 -0.087 0.000 1.064 349 I HN 0.140 nan 8.210 nan 0.000 0.414 350 A N 0.521 123.205 122.820 -0.226 0.000 1.908 350 A HA -0.223 4.097 4.320 0.001 0.000 0.218 350 A C 2.267 179.695 177.584 -0.260 0.000 1.181 350 A CA 1.591 53.429 52.037 -0.331 0.000 0.627 350 A CB -0.582 18.387 19.000 -0.052 0.000 0.818 350 A HN 0.399 nan 8.150 nan 0.000 0.445 351 E N -0.324 119.799 120.200 -0.129 0.000 2.118 351 E HA -0.173 4.177 4.350 0.001 0.000 0.195 351 E C 1.066 177.611 176.600 -0.092 0.000 0.992 351 E CA 1.202 57.557 56.400 -0.075 0.000 0.804 351 E CB -0.106 29.565 29.700 -0.047 0.000 0.741 351 E HN 0.531 nan 8.360 nan 0.000 0.458 352 K N 0.109 120.429 120.400 -0.134 0.000 2.570 352 K HA 0.127 4.447 4.320 0.001 0.000 0.210 352 K C -0.116 176.380 176.600 -0.174 0.000 1.048 352 K CA -0.166 56.051 56.287 -0.116 0.000 1.167 352 K CB 0.416 32.864 32.500 -0.086 0.000 0.892 352 K HN -0.019 nan 8.250 nan 0.000 0.480 353 R N -1.146 119.175 120.500 -0.297 0.000 4.000 353 R HA -0.155 4.185 4.340 0.001 0.000 0.362 353 R C -0.400 175.595 176.300 -0.509 0.000 1.183 353 R CA 0.481 56.353 56.100 -0.380 0.000 1.011 353 R CB -2.563 27.730 30.300 -0.012 0.000 1.501 353 R HN 0.038 nan 8.270 nan 0.000 0.553 354 V N 2.142 121.763 119.914 -0.488 0.000 2.470 354 V HA 0.058 4.179 4.120 0.001 0.000 0.276 354 V C 1.612 177.442 176.094 -0.439 0.000 1.040 354 V CA 0.260 62.377 62.300 -0.305 0.000 1.008 354 V CB 0.631 32.350 31.823 -0.173 0.000 0.990 354 V HN 0.016 nan 8.190 nan 0.000 0.477 355 F N 5.559 125.510 119.950 0.002 0.000 2.049 355 F HA 0.165 4.693 4.527 0.001 0.000 0.288 355 F C -0.938 174.867 175.800 0.008 0.000 1.141 355 F CA 0.222 58.223 58.000 0.002 0.000 1.165 355 F CB -1.141 37.858 39.000 -0.002 0.000 1.012 355 F HN 0.397 nan 8.300 nan 0.000 0.475 356 P HA 0.015 nan 4.420 nan 0.000 0.252 356 P C -0.384 176.980 177.300 0.107 0.000 1.183 356 P CA 0.537 63.727 63.100 0.151 0.000 0.973 356 P CB 0.103 31.864 31.700 0.100 0.000 0.990 357 A N 4.314 127.204 122.820 0.116 0.000 2.265 357 A HA 0.037 4.357 4.320 0.001 0.000 0.213 357 A C 0.780 178.401 177.584 0.062 0.000 1.255 357 A CA -0.173 51.893 52.037 0.049 0.000 0.862 357 A CB -1.028 18.001 19.000 0.048 0.000 0.852 357 A HN 0.467 nan 8.150 nan 0.000 0.484 358 I N 1.237 121.859 120.570 0.087 0.000 2.752 358 I HA -0.085 4.085 4.170 0.001 0.000 0.286 358 I C 0.507 176.692 176.117 0.113 0.000 1.180 358 I CA 0.147 61.510 61.300 0.104 0.000 1.404 358 I CB 0.262 38.335 38.000 0.122 0.000 1.389 358 I HN 0.126 nan 8.210 nan 0.000 0.549 359 D N 6.378 126.840 120.400 0.103 0.000 2.482 359 D HA -0.137 4.503 4.640 0.001 0.000 0.244 359 D C 1.016 177.373 176.300 0.094 0.000 1.242 359 D CA 0.232 54.284 54.000 0.086 0.000 1.097 359 D CB -0.013 40.825 40.800 0.064 0.000 1.109 359 D HN 0.508 nan 8.370 nan 0.000 0.510 360 Y N 3.625 123.935 120.300 0.016 0.000 2.241 360 Y HA -0.291 4.260 4.550 0.001 0.000 0.286 360 Y C 1.656 177.555 175.900 -0.001 0.000 1.166 360 Y CA 1.629 59.737 58.100 0.013 0.000 1.203 360 Y CB 0.112 38.584 38.460 0.019 0.000 0.977 360 Y HN 0.332 nan 8.280 nan 0.000 0.529 361 N N 0.040 118.812 118.700 0.119 0.000 2.331 361 N HA -0.077 4.664 4.740 0.001 0.000 0.180 361 N C 1.180 176.670 175.510 -0.034 0.000 1.019 361 N CA 1.171 54.255 53.050 0.056 0.000 0.881 361 N CB -0.162 38.340 38.487 0.024 0.000 0.972 361 N HN 0.425 nan 8.380 nan 0.000 0.435 362 R N -0.134 120.318 120.500 -0.080 0.000 2.509 362 R HA 0.284 4.625 4.340 0.001 0.000 0.300 362 R C -0.194 176.011 176.300 -0.158 0.000 0.985 362 R CA -0.104 55.897 56.100 -0.164 0.000 1.092 362 R CB 0.657 30.788 30.300 -0.281 0.000 1.237 362 R HN -0.022 nan 8.270 nan 0.000 0.546 363 S N -0.475 115.172 115.700 -0.089 0.000 2.690 363 S HA 0.817 5.288 4.470 0.001 0.000 0.291 363 S C -0.009 174.524 174.600 -0.111 0.000 1.138 363 S CA -0.577 57.613 58.200 -0.017 0.000 1.013 363 S CB 2.107 65.290 63.200 -0.029 0.000 1.053 363 S HN 0.370 nan 8.310 nan 0.000 0.539 364 G N 0.446 109.215 108.800 -0.051 0.000 2.277 364 G HA2 0.304 4.264 3.960 0.001 0.000 0.272 364 G HA3 0.304 4.264 3.960 0.001 0.000 0.272 364 G C -0.690 174.213 174.900 0.005 0.000 1.692 364 G CA -0.667 44.384 45.100 -0.081 0.000 0.926 364 G HN 0.713 nan 8.290 nan 0.000 0.720 365 T N 0.656 115.213 114.554 0.006 0.000 2.868 365 T HA 0.578 4.929 4.350 0.001 0.000 0.292 365 T C 0.777 175.515 174.700 0.065 0.000 1.028 365 T CA -0.177 61.949 62.100 0.043 0.000 1.059 365 T CB 0.463 69.354 68.868 0.038 0.000 0.991 365 T HN 0.550 nan 8.240 nan 0.000 0.531 366 R N 2.206 122.747 120.500 0.069 0.000 2.404 366 R HA 0.287 4.628 4.340 0.001 0.000 0.291 366 R C 0.165 176.508 176.300 0.071 0.000 1.025 366 R CA -0.569 55.577 56.100 0.077 0.000 0.991 366 R CB 0.646 30.984 30.300 0.064 0.000 1.053 366 R HN 0.793 nan 8.270 nan 0.000 0.479 367 K N 1.610 122.059 120.400 0.082 0.000 3.244 367 K HA -0.248 4.072 4.320 0.001 0.000 0.270 367 K C 0.421 177.070 176.600 0.081 0.000 1.016 367 K CA 0.646 56.976 56.287 0.072 0.000 0.754 367 K CB -0.714 31.812 32.500 0.044 0.000 1.326 367 K HN 0.724 nan 8.250 nan 0.000 0.465 368 E N 1.299 121.572 120.200 0.121 0.000 2.171 368 E HA -0.249 4.102 4.350 0.001 0.000 0.197 368 E C 1.934 178.597 176.600 0.105 0.000 0.997 368 E CA 1.709 58.183 56.400 0.123 0.000 0.810 368 E CB 0.120 29.934 29.700 0.190 0.000 0.738 368 E HN 0.532 nan 8.360 nan 0.000 0.467 369 E N 0.686 120.948 120.200 0.103 0.000 2.267 369 E HA -0.217 4.133 4.350 0.001 0.000 0.197 369 E C 1.501 178.131 176.600 0.049 0.000 0.998 369 E CA 1.037 57.482 56.400 0.074 0.000 0.830 369 E CB -0.213 29.519 29.700 0.052 0.000 0.751 369 E HN 0.395 nan 8.360 nan 0.000 0.491 370 L N 0.102 121.351 121.223 0.044 0.000 2.628 370 L HA 0.231 4.572 4.340 0.001 0.000 0.229 370 L C 2.036 178.923 176.870 0.029 0.000 1.137 370 L CA -0.037 54.820 54.840 0.029 0.000 0.909 370 L CB 0.041 42.113 42.059 0.021 0.000 1.137 370 L HN -0.018 nan 8.230 nan 0.000 0.470 371 L N -0.960 120.286 121.223 0.039 0.000 2.672 371 L HA 0.232 4.573 4.340 0.001 0.000 0.236 371 L C 0.881 177.776 176.870 0.043 0.000 1.092 371 L CA 0.221 55.083 54.840 0.037 0.000 0.887 371 L CB 0.399 42.483 42.059 0.041 0.000 1.168 371 L HN 0.338 nan 8.230 nan 0.000 0.502 372 T N -3.278 111.304 114.554 0.046 0.000 2.807 372 T HA 0.453 4.803 4.350 0.001 0.000 0.277 372 T C 0.138 174.858 174.700 0.032 0.000 1.006 372 T CA -0.527 61.599 62.100 0.043 0.000 1.006 372 T CB 1.597 70.493 68.868 0.047 0.000 1.274 372 T HN 0.026 nan 8.240 nan 0.000 0.569 373 T N -1.117 113.452 114.554 0.024 0.000 2.899 373 T HA 0.302 4.652 4.350 0.001 0.000 0.284 373 T C 1.103 175.808 174.700 0.008 0.000 1.004 373 T CA -0.774 61.336 62.100 0.015 0.000 1.043 373 T CB 1.140 70.016 68.868 0.013 0.000 1.013 373 T HN 0.649 nan 8.240 nan 0.000 0.518 374 Q N -0.228 119.576 119.800 0.007 0.000 2.170 374 Q HA -0.149 4.192 4.340 0.001 0.000 0.203 374 Q C 1.901 177.894 176.000 -0.012 0.000 0.976 374 Q CA 1.434 57.239 55.803 0.004 0.000 0.858 374 Q CB -0.067 28.672 28.738 0.002 0.000 0.907 374 Q HN 0.836 nan 8.270 nan 0.000 0.433 375 E N 0.299 120.486 120.200 -0.022 0.000 2.268 375 E HA -0.141 4.209 4.350 0.001 0.000 0.195 375 E C 1.435 177.971 176.600 -0.107 0.000 0.995 375 E CA 0.779 57.151 56.400 -0.048 0.000 0.836 375 E CB 0.212 29.895 29.700 -0.028 0.000 0.763 375 E HN 0.279 nan 8.360 nan 0.000 0.491 376 E N -0.722 119.420 120.200 -0.097 0.000 2.166 376 E HA -0.051 4.299 4.350 0.001 0.000 0.192 376 E C 1.976 178.492 176.600 -0.140 0.000 0.967 376 E CA 0.276 56.570 56.400 -0.177 0.000 0.840 376 E CB 0.102 29.753 29.700 -0.081 0.000 0.795 376 E HN 0.269 nan 8.360 nan 0.000 0.470 377 L N 1.112 122.325 121.223 -0.016 0.000 2.046 377 L HA -0.186 4.154 4.340 0.001 0.000 0.208 377 L C 2.115 179.083 176.870 0.164 0.000 1.077 377 L CA 1.729 56.627 54.840 0.097 0.000 0.747 377 L CB -0.187 41.951 42.059 0.131 0.000 0.896 377 L HN 0.034 nan 8.230 nan 0.000 0.432 378 Q N -0.314 119.534 119.800 0.080 0.000 2.123 378 Q HA -0.201 4.140 4.340 0.001 0.000 0.199 378 Q C 2.277 178.303 176.000 0.044 0.000 0.966 378 Q CA 1.484 57.346 55.803 0.098 0.000 0.845 378 Q CB -0.108 28.647 28.738 0.029 0.000 0.907 378 Q HN 0.518 nan 8.270 nan 0.000 0.439 379 K N 0.288 120.604 120.400 -0.140 0.000 2.152 379 K HA -0.108 4.212 4.320 0.001 0.000 0.206 379 K C 1.925 178.446 176.600 -0.131 0.000 1.048 379 K CA 1.217 57.299 56.287 -0.342 0.000 0.933 379 K CB 0.088 31.988 32.500 -0.999 0.000 0.721 379 K HN 0.187 nan 8.250 nan 0.000 0.447 380 M N -1.956 117.618 119.600 -0.043 0.000 2.248 380 M HA -0.100 4.381 4.480 0.001 0.000 0.265 380 M C 1.486 177.847 176.300 0.102 0.000 1.079 380 M CA 1.319 56.715 55.300 0.161 0.000 1.150 380 M CB -0.133 32.515 32.600 0.080 0.000 1.366 380 M HN 0.216 nan 8.290 nan 0.000 0.433 381 W N 0.381 121.741 121.300 0.099 0.000 2.519 381 W HA -0.027 4.633 4.660 0.001 0.000 0.266 381 W C 1.916 178.489 176.519 0.090 0.000 1.253 381 W CA 0.503 57.901 57.345 0.088 0.000 1.274 381 W CB -0.081 29.404 29.460 0.041 0.000 1.114 381 W HN 0.121 nan 8.180 nan 0.000 0.596 382 I N -0.368 120.373 120.570 0.285 0.000 2.133 382 I HA -0.319 3.852 4.170 0.001 0.000 0.238 382 I C 2.412 178.650 176.117 0.202 0.000 1.074 382 I CA 1.272 62.696 61.300 0.207 0.000 1.342 382 I CB -0.681 37.407 38.000 0.146 0.000 1.053 382 I HN -0.113 nan 8.210 nan 0.000 0.404 383 L N 0.575 121.934 121.223 0.226 0.000 2.081 383 L HA -0.278 4.062 4.340 0.001 0.000 0.212 383 L C 2.638 179.612 176.870 0.172 0.000 1.080 383 L CA 1.592 56.551 54.840 0.199 0.000 0.754 383 L CB -0.317 41.880 42.059 0.231 0.000 0.893 383 L HN 0.121 nan 8.230 nan 0.000 0.433 384 R N -0.135 120.483 120.500 0.198 0.000 2.091 384 R HA -0.208 4.132 4.340 0.001 0.000 0.238 384 R C 2.207 178.642 176.300 0.224 0.000 1.136 384 R CA 1.886 58.114 56.100 0.214 0.000 0.959 384 R CB -0.091 30.176 30.300 -0.055 0.000 0.856 384 R HN 0.308 nan 8.270 nan 0.000 0.437 385 K N -0.085 120.443 120.400 0.213 0.000 2.296 385 K HA -0.032 4.289 4.320 0.001 0.000 0.200 385 K C 1.747 178.429 176.600 0.136 0.000 1.048 385 K CA 1.139 57.533 56.287 0.179 0.000 0.966 385 K CB 0.019 32.615 32.500 0.160 0.000 0.754 385 K HN 0.379 nan 8.250 nan 0.000 0.466 386 I N -1.785 118.854 120.570 0.114 0.000 3.684 386 I HA 0.063 4.233 4.170 0.001 0.000 0.304 386 I C 1.144 177.252 176.117 -0.015 0.000 1.278 386 I CA 0.740 62.071 61.300 0.051 0.000 1.272 386 I CB 0.269 38.310 38.000 0.069 0.000 1.029 386 I HN -0.001 nan 8.210 nan 0.000 0.458 387 I N -0.336 120.261 120.570 0.044 0.000 4.124 387 I HA -0.040 4.131 4.170 0.001 0.000 0.311 387 I C 2.252 178.406 176.117 0.062 0.000 1.259 387 I CA 0.013 61.309 61.300 -0.006 0.000 1.315 387 I CB -0.611 37.362 38.000 -0.045 0.000 1.223 387 I HN 0.316 nan 8.210 nan 0.000 0.441 388 H N 3.418 122.523 119.070 0.059 0.000 2.297 388 H HA -0.201 4.355 4.556 0.001 0.000 0.289 388 H C -0.791 174.551 175.328 0.023 0.000 1.105 388 H CA 2.518 58.604 56.048 0.063 0.000 1.219 388 H CB -1.090 28.719 29.762 0.079 0.000 1.351 388 H HN 0.161 nan 8.280 nan 0.000 0.481 389 P HA -0.031 nan 4.420 nan 0.000 0.230 389 P C 0.345 177.589 177.300 -0.094 0.000 1.158 389 P CA 0.624 63.698 63.100 -0.043 0.000 0.769 389 P CB -0.133 31.576 31.700 0.015 0.000 0.807 390 M N -0.481 119.056 119.600 -0.105 0.000 2.240 390 M HA 0.294 4.775 4.480 0.001 0.000 0.333 390 M C 1.133 177.379 176.300 -0.090 0.000 1.110 390 M CA -0.042 55.190 55.300 -0.112 0.000 1.173 390 M CB 0.412 32.929 32.600 -0.138 0.000 1.458 390 M HN -0.099 nan 8.290 nan 0.000 0.458 391 G N 1.052 109.809 108.800 -0.072 0.000 2.503 391 G HA2 0.136 4.097 3.960 0.001 0.000 0.257 391 G HA3 0.136 4.097 3.960 0.001 0.000 0.257 391 G C 0.329 175.208 174.900 -0.036 0.000 1.214 391 G CA -0.486 44.581 45.100 -0.055 0.000 0.839 391 G HN 0.938 nan 8.290 nan 0.000 0.559 392 E N 0.208 120.393 120.200 -0.026 0.000 2.055 392 E HA -0.262 4.088 4.350 0.001 0.000 0.209 392 E C 2.396 178.993 176.600 -0.005 0.000 1.036 392 E CA 1.678 58.075 56.400 -0.006 0.000 0.849 392 E CB -0.161 29.534 29.700 -0.008 0.000 0.767 392 E HN 0.570 nan 8.360 nan 0.000 0.461 393 I N 1.472 122.030 120.570 -0.021 0.000 2.052 393 I HA -0.293 3.877 4.170 0.001 0.000 0.235 393 I C 2.060 178.170 176.117 -0.012 0.000 1.046 393 I CA 1.555 62.838 61.300 -0.028 0.000 1.308 393 I CB -1.031 36.946 38.000 -0.037 0.000 1.031 393 I HN 0.080 nan 8.210 nan 0.000 0.395 394 D N 1.240 121.632 120.400 -0.014 0.000 2.116 394 D HA -0.169 4.472 4.640 0.001 0.000 0.193 394 D C 2.244 178.563 176.300 0.031 0.000 0.998 394 D CA 1.778 55.776 54.000 -0.002 0.000 0.836 394 D CB -0.304 40.475 40.800 -0.036 0.000 0.951 394 D HN 0.400 nan 8.370 nan 0.000 0.449 395 A N 0.369 123.194 122.820 0.009 0.000 1.958 395 A HA -0.243 4.078 4.320 0.001 0.000 0.221 395 A C 2.106 179.737 177.584 0.080 0.000 1.178 395 A CA 1.735 53.793 52.037 0.035 0.000 0.642 395 A CB -0.335 18.680 19.000 0.025 0.000 0.816 395 A HN 0.119 nan 8.150 nan 0.000 0.453 396 M N -1.547 118.084 119.600 0.052 0.000 2.191 396 M HA 0.042 4.522 4.480 0.001 0.000 0.262 396 M C 1.919 178.236 176.300 0.028 0.000 1.083 396 M CA 1.322 56.642 55.300 0.034 0.000 1.154 396 M CB -1.426 31.185 32.600 0.018 0.000 1.344 396 M HN 0.543 nan 8.290 nan 0.000 0.431 397 E N -0.373 119.846 120.200 0.032 0.000 2.114 397 E HA -0.258 4.092 4.350 0.001 0.000 0.199 397 E C 1.779 178.418 176.600 0.065 0.000 1.008 397 E CA 1.555 57.973 56.400 0.031 0.000 0.810 397 E CB -0.209 29.509 29.700 0.029 0.000 0.739 397 E HN 0.303 nan 8.360 nan 0.000 0.456 398 F N 0.888 120.799 119.950 -0.064 0.000 2.026 398 F HA -0.226 4.301 4.527 0.001 0.000 0.296 398 F C 1.947 177.693 175.800 -0.090 0.000 1.133 398 F CA 1.526 59.481 58.000 -0.075 0.000 1.188 398 F CB -0.601 38.345 39.000 -0.089 0.000 0.968 398 F HN -0.016 nan 8.300 nan 0.000 0.476 399 L N -0.174 120.954 121.223 -0.157 0.000 2.012 399 L HA -0.288 4.052 4.340 0.001 0.000 0.210 399 L C 2.582 179.304 176.870 -0.246 0.000 1.073 399 L CA 1.700 56.362 54.840 -0.297 0.000 0.748 399 L CB -0.649 41.305 42.059 -0.176 0.000 0.891 399 L HN 0.234 nan 8.230 nan 0.000 0.431 400 I N -0.270 120.220 120.570 -0.134 0.000 2.127 400 I HA -0.377 3.793 4.170 0.001 0.000 0.241 400 I C 2.264 178.307 176.117 -0.123 0.000 1.075 400 I CA 1.888 63.130 61.300 -0.097 0.000 1.334 400 I CB -0.490 37.485 38.000 -0.041 0.000 1.040 400 I HN 0.401 nan 8.210 nan 0.000 0.405 401 N N 1.014 119.638 118.700 -0.126 0.000 2.060 401 N HA -0.247 4.494 4.740 0.001 0.000 0.195 401 N C 1.806 177.208 175.510 -0.179 0.000 1.028 401 N CA 1.706 54.681 53.050 -0.125 0.000 0.861 401 N CB 0.080 38.509 38.487 -0.096 0.000 1.029 401 N HN 0.134 nan 8.380 nan 0.000 0.428 402 K N -0.302 119.914 120.400 -0.306 0.000 2.186 402 K HA 0.030 4.351 4.320 0.001 0.000 0.202 402 K C 1.941 178.397 176.600 -0.239 0.000 1.052 402 K CA 0.497 56.586 56.287 -0.329 0.000 0.965 402 K CB -0.064 32.088 32.500 -0.581 0.000 0.746 402 K HN 0.309 nan 8.250 nan 0.000 0.457 403 L N 0.524 121.614 121.223 -0.222 0.000 2.162 403 L HA 0.038 4.379 4.340 0.001 0.000 0.205 403 L C 2.005 178.809 176.870 -0.110 0.000 1.086 403 L CA 0.582 55.324 54.840 -0.164 0.000 0.778 403 L CB -0.359 41.607 42.059 -0.154 0.000 0.928 403 L HN -0.022 nan 8.230 nan 0.000 0.446 404 A N -0.764 121.996 122.820 -0.099 0.000 2.276 404 A HA -0.088 4.233 4.320 0.001 0.000 0.205 404 A C 1.971 179.519 177.584 -0.059 0.000 1.234 404 A CA 1.089 53.086 52.037 -0.068 0.000 0.797 404 A CB -0.580 18.386 19.000 -0.057 0.000 0.769 404 A HN 0.436 nan 8.150 nan 0.000 0.491 405 M N -1.298 118.262 119.600 -0.067 0.000 2.571 405 M HA 0.098 4.579 4.480 0.001 0.000 0.259 405 M C 0.625 176.899 176.300 -0.043 0.000 1.205 405 M CA 1.167 56.436 55.300 -0.052 0.000 1.138 405 M CB 0.621 33.189 32.600 -0.055 0.000 1.329 405 M HN 0.452 nan 8.290 nan 0.000 0.503 406 T N -2.809 111.716 114.554 -0.049 0.000 2.612 406 T HA 0.425 4.775 4.350 0.001 0.000 0.296 406 T C 0.001 174.679 174.700 -0.037 0.000 1.148 406 T CA -1.056 61.023 62.100 -0.036 0.000 1.077 406 T CB 1.940 70.792 68.868 -0.027 0.000 1.591 406 T HN -0.136 nan 8.240 nan 0.000 0.479 407 K N 0.006 120.393 120.400 -0.022 0.000 2.613 407 K HA 0.390 4.711 4.320 0.001 0.000 0.186 407 K C 1.317 177.903 176.600 -0.024 0.000 1.126 407 K CA 0.430 56.709 56.287 -0.012 0.000 1.230 407 K CB -0.523 31.982 32.500 0.009 0.000 1.713 407 K HN 0.560 nan 8.250 nan 0.000 0.491 408 T N -0.671 113.887 114.554 0.006 0.000 3.010 408 T HA 0.086 4.436 4.350 0.001 0.000 0.253 408 T C 1.043 175.789 174.700 0.078 0.000 0.939 408 T CA -0.178 61.914 62.100 -0.013 0.000 0.910 408 T CB 0.075 68.952 68.868 0.015 0.000 1.226 408 T HN 0.256 nan 8.240 nan 0.000 0.508 409 N N 1.092 119.893 118.700 0.169 0.000 2.463 409 N HA -0.052 4.689 4.740 0.001 0.000 0.181 409 N C 0.368 176.039 175.510 0.269 0.000 1.078 409 N CA 0.776 54.002 53.050 0.294 0.000 0.902 409 N CB 0.272 38.898 38.487 0.233 0.000 0.970 409 N HN 0.360 nan 8.380 nan 0.000 0.451 410 D N 0.198 120.682 120.400 0.139 0.000 2.213 410 D HA -0.108 4.533 4.640 0.001 0.000 0.205 410 D C 1.356 177.715 176.300 0.099 0.000 0.961 410 D CA 0.641 54.710 54.000 0.115 0.000 0.853 410 D CB -0.325 40.496 40.800 0.035 0.000 0.967 410 D HN 0.319 nan 8.370 nan 0.000 0.496 411 D N -0.373 120.024 120.400 -0.006 0.000 2.123 411 D HA -0.194 4.447 4.640 0.001 0.000 0.196 411 D C 1.355 177.618 176.300 -0.062 0.000 0.992 411 D CA 0.860 54.786 54.000 -0.123 0.000 0.833 411 D CB -0.108 40.506 40.800 -0.310 0.000 0.954 411 D HN 0.012 nan 8.370 nan 0.000 0.455 412 F N -0.923 119.075 119.950 0.080 0.000 2.699 412 F HA 0.133 4.661 4.527 0.001 0.000 0.298 412 F C 1.458 177.294 175.800 0.059 0.000 1.154 412 F CA 0.340 58.380 58.000 0.067 0.000 1.457 412 F CB -0.219 38.828 39.000 0.078 0.000 1.106 412 F HN 0.045 nan 8.300 nan 0.000 0.585 413 F N -0.107 119.943 119.950 0.165 0.000 2.315 413 F HA 0.028 4.556 4.527 0.001 0.000 0.284 413 F C 2.475 178.314 175.800 0.066 0.000 1.049 413 F CA 0.796 58.858 58.000 0.102 0.000 1.323 413 F CB -0.420 38.624 39.000 0.074 0.000 1.113 413 F HN -0.152 nan 8.300 nan 0.000 0.544 414 E N -0.096 120.240 120.200 0.227 0.000 2.160 414 E HA -0.276 4.074 4.350 0.001 0.000 0.195 414 E C 2.017 178.656 176.600 0.066 0.000 0.991 414 E CA 1.268 57.738 56.400 0.116 0.000 0.810 414 E CB -0.001 29.734 29.700 0.059 0.000 0.742 414 E HN 0.221 nan 8.360 nan 0.000 0.466 415 M N 0.333 119.968 119.600 0.058 0.000 2.062 415 M HA -0.089 4.392 4.480 0.001 0.000 0.259 415 M C 2.005 178.337 176.300 0.054 0.000 1.076 415 M CA 1.570 56.900 55.300 0.050 0.000 1.122 415 M CB -0.246 32.388 32.600 0.057 0.000 1.312 415 M HN 0.146 nan 8.290 nan 0.000 0.412 416 M N 0.042 119.664 119.600 0.037 0.000 2.722 416 M HA 0.078 4.558 4.480 0.001 0.000 0.238 416 M C 0.093 176.375 176.300 -0.030 0.000 1.098 416 M CA 0.280 55.574 55.300 -0.009 0.000 1.062 416 M CB -1.326 31.237 32.600 -0.062 0.000 1.573 416 M HN 0.100 nan 8.290 nan 0.000 0.531 417 K N 0.000 120.404 120.400 0.007 0.000 2.780 417 K HA 0.000 4.321 4.320 0.001 0.000 0.191 417 K CA 0.000 56.309 56.287 0.037 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