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 1mjt_1_A DATA FIRST_RESID 1 DATA SEQUENCE HLFKEAQAFI ENMYKECHYE TQIINKRLHD IELEIKETGT YTHTEEELIY DATA SEQUENCE GAKMAWRNSN RCIGRLFWDS LNVIDARDVT DEASFLSSIT YHITQATNEG DATA SEQUENCE KLKPYITIYA PKDGPKIFNN QLIRYAGYDN CGDPAEKEVT RLANHLGWKG DATA SEQUENCE KGTNFDVLPL IYQLPNESVK FYEYPTSLIK EVPIEHNHYP KLRKLNLKWY DATA SEQUENCE AVPIISNMDL KIGGIVYPTA PFNGWYMVTE IGVRNFIDDY RYNLLEKVAD DATA SEQUENCE AFEFDTLKNN SFNKDRALVE LNYAVYHSFK KEGVSIVDHL TAAKQFELFE DATA SEQUENCE RNEAQQGRQV TGKWSWLAPP LSPTLTSNYH HGYDNTVKDP NFFYKK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.355 175.328 0.045 0.000 0.993 1 H CA 0.000 56.073 56.048 0.042 0.000 1.023 1 H CB 0.000 29.775 29.762 0.022 0.000 1.292 2 L N 1.356 122.639 121.223 0.100 0.000 1.976 2 L HA -0.071 4.269 4.340 0.000 0.000 0.209 2 L C 2.069 178.969 176.870 0.050 0.000 1.071 2 L CA 2.335 57.188 54.840 0.021 0.000 0.746 2 L CB -1.147 40.945 42.059 0.055 0.000 0.890 2 L HN 0.385 nan 8.230 nan 0.000 0.432 3 F N 0.538 120.457 119.950 -0.053 0.000 2.202 3 F HA -0.243 4.284 4.527 0.000 0.000 0.301 3 F C 2.222 177.989 175.800 -0.055 0.000 1.082 3 F CA 1.861 59.797 58.000 -0.106 0.000 1.313 3 F CB -0.291 38.659 39.000 -0.082 0.000 1.024 3 F HN 0.147 nan 8.300 nan 0.000 0.495 4 K N 0.135 120.533 120.400 -0.003 0.000 2.026 4 K HA -0.183 4.137 4.320 0.000 0.000 0.208 4 K C 1.942 178.494 176.600 -0.080 0.000 1.048 4 K CA 1.984 58.245 56.287 -0.043 0.000 0.929 4 K CB -0.377 32.197 32.500 0.123 0.000 0.713 4 K HN 0.376 nan 8.250 nan 0.000 0.439 5 E N 0.802 120.994 120.200 -0.013 0.000 2.106 5 E HA -0.149 4.201 4.350 0.000 0.000 0.192 5 E C 2.126 178.724 176.600 -0.002 0.000 0.984 5 E CA 0.907 57.309 56.400 0.004 0.000 0.806 5 E CB -0.131 29.561 29.700 -0.014 0.000 0.750 5 E HN 0.331 nan 8.360 nan 0.000 0.458 6 A N 1.524 124.280 122.820 -0.107 0.000 1.877 6 A HA -0.297 4.024 4.320 0.000 0.000 0.216 6 A C 2.184 179.634 177.584 -0.222 0.000 1.186 6 A CA 1.742 53.682 52.037 -0.161 0.000 0.620 6 A CB -0.617 18.020 19.000 -0.605 0.000 0.822 6 A HN 0.219 nan 8.150 nan 0.000 0.443 7 Q N -0.613 118.885 119.800 -0.502 0.000 2.045 7 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 7 Q C 2.271 178.138 176.000 -0.222 0.000 0.991 7 Q CA 1.925 57.434 55.803 -0.491 0.000 0.851 7 Q CB -0.398 27.964 28.738 -0.627 0.000 0.911 7 Q HN 0.616 nan 8.270 nan 0.000 0.418 8 A N 0.463 123.210 122.820 -0.122 0.000 1.892 8 A HA -0.245 4.076 4.320 0.000 0.000 0.218 8 A C 1.868 179.479 177.584 0.044 0.000 1.188 8 A CA 1.705 53.727 52.037 -0.025 0.000 0.631 8 A CB -1.161 17.852 19.000 0.022 0.000 0.822 8 A HN 0.642 nan 8.150 nan 0.000 0.447 9 F N 0.856 120.791 119.950 -0.025 0.000 2.075 9 F HA -0.173 4.354 4.527 0.000 0.000 0.297 9 F C 2.011 177.845 175.800 0.057 0.000 1.113 9 F CA 1.436 59.466 58.000 0.049 0.000 1.218 9 F CB -0.320 38.758 39.000 0.129 0.000 0.984 9 F HN 0.156 nan 8.300 nan 0.000 0.472 10 I N 0.795 121.184 120.570 -0.302 0.000 2.208 10 I HA -0.273 3.897 4.170 0.000 0.000 0.245 10 I C 2.294 178.176 176.117 -0.392 0.000 1.097 10 I CA 1.555 62.566 61.300 -0.483 0.000 1.363 10 I CB -1.459 36.262 38.000 -0.465 0.000 1.051 10 I HN 0.320 nan 8.210 nan 0.000 0.413 11 E N 0.844 120.892 120.200 -0.255 0.000 2.023 11 E HA -0.251 4.099 4.350 0.000 0.000 0.196 11 E C 1.933 178.472 176.600 -0.102 0.000 1.003 11 E CA 1.718 58.025 56.400 -0.156 0.000 0.809 11 E CB -0.224 29.409 29.700 -0.110 0.000 0.755 11 E HN 0.490 nan 8.360 nan 0.000 0.449 12 N N 0.656 119.301 118.700 -0.093 0.000 2.036 12 N HA -0.211 4.529 4.740 0.000 0.000 0.195 12 N C 1.733 177.190 175.510 -0.088 0.000 1.037 12 N CA 1.420 54.434 53.050 -0.060 0.000 0.855 12 N CB -0.215 38.275 38.487 0.005 0.000 1.033 12 N HN 0.126 nan 8.380 nan 0.000 0.423 13 M N -0.712 118.792 119.600 -0.160 0.000 2.065 13 M HA -0.219 4.261 4.480 0.000 0.000 0.259 13 M C 1.294 177.390 176.300 -0.340 0.000 1.069 13 M CA 1.666 56.819 55.300 -0.244 0.000 1.110 13 M CB -0.173 32.201 32.600 -0.376 0.000 1.328 13 M HN 0.160 nan 8.290 nan 0.000 0.405 14 Y N 0.394 120.442 120.300 -0.420 0.000 2.242 14 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 14 Y C 2.331 178.017 175.900 -0.357 0.000 1.137 14 Y CA 1.256 59.119 58.100 -0.396 0.000 1.181 14 Y CB -0.776 37.625 38.460 -0.099 0.000 0.989 14 Y HN 0.187 nan 8.280 nan 0.000 0.527 15 K N 0.446 120.784 120.400 -0.103 0.000 2.097 15 K HA -0.126 4.194 4.320 0.000 0.000 0.205 15 K C 1.821 178.223 176.600 -0.330 0.000 1.050 15 K CA 1.473 57.669 56.287 -0.151 0.000 0.938 15 K CB -0.238 32.203 32.500 -0.098 0.000 0.718 15 K HN 0.382 nan 8.250 nan 0.000 0.442 16 E N -0.974 119.032 120.200 -0.324 0.000 2.274 16 E HA -0.103 4.247 4.350 0.000 0.000 0.194 16 E C 1.165 177.459 176.600 -0.510 0.000 0.996 16 E CA 0.702 56.890 56.400 -0.353 0.000 0.840 16 E CB 0.036 29.650 29.700 -0.144 0.000 0.772 16 E HN 0.232 nan 8.360 nan 0.000 0.491 17 C N 0.237 119.144 119.300 -0.656 0.000 2.697 17 C HA 0.095 4.555 4.460 0.000 0.000 0.267 17 C C 0.244 174.950 174.990 -0.473 0.000 1.278 17 C CA -0.324 58.224 59.018 -0.783 0.000 1.708 17 C CB -0.991 25.826 27.740 -1.539 0.000 1.860 17 C HN 0.485 nan 8.230 nan 0.000 0.589 18 H N -1.330 117.598 119.070 -0.236 0.000 2.826 18 H HA -0.173 4.383 4.556 0.000 0.000 0.306 18 H C -0.236 175.185 175.328 0.155 0.000 1.235 18 H CA 0.867 56.896 56.048 -0.032 0.000 1.150 18 H CB -2.036 27.720 29.762 -0.009 0.000 1.409 18 H HN 0.633 nan 8.280 nan 0.000 0.420 19 Y N 0.300 120.612 120.300 0.020 0.000 2.308 19 Y HA 0.177 4.727 4.550 0.000 0.000 0.329 19 Y C 1.299 177.240 175.900 0.069 0.000 1.111 19 Y CA -0.937 57.181 58.100 0.029 0.000 1.179 19 Y CB 1.064 39.529 38.460 0.008 0.000 1.201 19 Y HN 0.088 nan 8.280 nan 0.000 0.483 20 E N 1.095 121.407 120.200 0.187 0.000 2.452 20 E HA -0.045 4.306 4.350 0.000 0.000 0.261 20 E C 0.868 177.537 176.600 0.116 0.000 0.987 20 E CA 0.377 56.844 56.400 0.112 0.000 0.926 20 E CB 0.736 30.467 29.700 0.052 0.000 0.934 20 E HN 0.593 nan 8.360 nan 0.000 0.452 21 T N 2.821 117.426 114.554 0.084 0.000 2.721 21 T HA -0.324 4.026 4.350 0.000 0.000 0.268 21 T C 1.625 176.357 174.700 0.053 0.000 1.038 21 T CA 1.788 63.926 62.100 0.063 0.000 1.145 21 T CB -0.123 68.768 68.868 0.038 0.000 0.858 21 T HN 0.594 nan 8.240 nan 0.000 0.459 22 Q N 1.031 120.857 119.800 0.044 0.000 1.998 22 Q HA -0.208 4.132 4.340 0.000 0.000 0.209 22 Q C 2.436 178.459 176.000 0.039 0.000 1.002 22 Q CA 2.445 58.265 55.803 0.029 0.000 0.858 22 Q CB -0.430 28.318 28.738 0.017 0.000 0.932 22 Q HN 0.766 nan 8.270 nan 0.000 0.416 23 I N -1.848 118.755 120.570 0.055 0.000 2.361 23 I HA -0.203 3.968 4.170 0.000 0.000 0.251 23 I C 2.243 178.433 176.117 0.122 0.000 1.133 23 I CA 1.080 62.428 61.300 0.078 0.000 1.413 23 I CB -0.571 37.458 38.000 0.048 0.000 1.073 23 I HN 0.212 nan 8.210 nan 0.000 0.424 24 I N 2.153 122.797 120.570 0.124 0.000 2.208 24 I HA -0.276 3.894 4.170 0.000 0.000 0.245 24 I C 2.388 178.468 176.117 -0.062 0.000 1.097 24 I CA 1.557 62.841 61.300 -0.027 0.000 1.363 24 I CB -0.742 37.249 38.000 -0.014 0.000 1.051 24 I HN 0.369 nan 8.210 nan 0.000 0.413 25 N N 0.833 119.534 118.700 0.001 0.000 2.120 25 N HA -0.160 4.580 4.740 0.000 0.000 0.188 25 N C 1.836 177.381 175.510 0.057 0.000 1.024 25 N CA 1.035 54.097 53.050 0.020 0.000 0.852 25 N CB -0.278 38.217 38.487 0.014 0.000 1.003 25 N HN 0.288 nan 8.380 nan 0.000 0.424 26 K N 1.226 121.660 120.400 0.057 0.000 2.063 26 K HA -0.108 4.212 4.320 0.000 0.000 0.208 26 K C 2.070 178.748 176.600 0.131 0.000 1.048 26 K CA 0.795 57.140 56.287 0.096 0.000 0.928 26 K CB -0.128 32.416 32.500 0.073 0.000 0.713 26 K HN 0.026 nan 8.250 nan 0.000 0.442 27 R N 1.316 121.866 120.500 0.084 0.000 2.075 27 R HA 0.007 4.347 4.340 0.000 0.000 0.232 27 R C 2.238 178.572 176.300 0.057 0.000 1.126 27 R CA 1.156 57.298 56.100 0.070 0.000 0.963 27 R CB -0.680 29.622 30.300 0.004 0.000 0.858 27 R HN 0.148 nan 8.270 nan 0.000 0.435 28 L N -0.566 120.681 121.223 0.041 0.000 2.141 28 L HA -0.130 4.211 4.340 0.000 0.000 0.209 28 L C 2.327 179.324 176.870 0.212 0.000 1.094 28 L CA 1.532 56.447 54.840 0.126 0.000 0.763 28 L CB -0.589 41.544 42.059 0.123 0.000 0.908 28 L HN 0.349 nan 8.230 nan 0.000 0.437 29 H N 0.504 119.612 119.070 0.064 0.000 2.299 29 H HA -0.173 4.383 4.556 0.000 0.000 0.302 29 H C 1.892 177.234 175.328 0.024 0.000 1.078 29 H CA 1.893 57.957 56.048 0.026 0.000 1.323 29 H CB -0.047 29.723 29.762 0.014 0.000 1.381 29 H HN 0.221 nan 8.280 nan 0.000 0.498 30 D N 0.227 120.611 120.400 -0.027 0.000 2.149 30 D HA -0.160 4.480 4.640 0.000 0.000 0.198 30 D C 2.423 178.699 176.300 -0.039 0.000 0.990 30 D CA 1.535 55.496 54.000 -0.066 0.000 0.839 30 D CB -0.087 40.743 40.800 0.051 0.000 0.948 30 D HN 0.480 nan 8.370 nan 0.000 0.460 31 I N 0.984 121.572 120.570 0.030 0.000 2.163 31 I HA -0.214 3.957 4.170 0.000 0.000 0.240 31 I C 2.571 178.690 176.117 0.002 0.000 1.081 31 I CA 0.922 62.252 61.300 0.051 0.000 1.353 31 I CB -0.320 37.680 38.000 -0.001 0.000 1.054 31 I HN -0.057 nan 8.210 nan 0.000 0.407 32 E N 1.100 121.278 120.200 -0.038 0.000 2.187 32 E HA -0.244 4.106 4.350 0.000 0.000 0.199 32 E C 2.256 178.723 176.600 -0.221 0.000 1.004 32 E CA 1.144 57.365 56.400 -0.299 0.000 0.813 32 E CB 0.030 29.412 29.700 -0.531 0.000 0.736 32 E HN 0.410 nan 8.360 nan 0.000 0.468 33 L N 0.527 121.628 121.223 -0.202 0.000 1.937 33 L HA -0.224 4.116 4.340 0.000 0.000 0.213 33 L C 2.623 179.442 176.870 -0.085 0.000 1.077 33 L CA 1.913 56.650 54.840 -0.172 0.000 0.758 33 L CB -0.702 41.230 42.059 -0.211 0.000 0.888 33 L HN 0.254 nan 8.230 nan 0.000 0.433 34 E N 0.270 120.446 120.200 -0.039 0.000 2.396 34 E HA -0.224 4.126 4.350 0.000 0.000 0.200 34 E C 1.973 178.587 176.600 0.023 0.000 1.023 34 E CA 1.115 57.517 56.400 0.005 0.000 0.857 34 E CB -0.319 29.405 29.700 0.039 0.000 0.775 34 E HN 0.575 nan 8.360 nan 0.000 0.525 35 I N 0.563 121.142 120.570 0.016 0.000 2.500 35 I HA -0.158 4.012 4.170 0.000 0.000 0.252 35 I C 2.166 178.279 176.117 -0.007 0.000 1.142 35 I CA 0.716 62.034 61.300 0.029 0.000 1.451 35 I CB -0.066 37.948 38.000 0.023 0.000 1.093 35 I HN 0.059 nan 8.210 nan 0.000 0.430 36 K N 0.851 121.227 120.400 -0.040 0.000 2.067 36 K HA -0.043 4.277 4.320 0.000 0.000 0.203 36 K C 1.849 178.433 176.600 -0.028 0.000 1.048 36 K CA 1.062 57.322 56.287 -0.044 0.000 0.954 36 K CB -0.317 32.142 32.500 -0.069 0.000 0.737 36 K HN 0.374 nan 8.250 nan 0.000 0.444 37 E N 0.274 120.458 120.200 -0.027 0.000 2.031 37 E HA -0.119 4.231 4.350 0.000 0.000 0.193 37 E C 1.709 178.304 176.600 -0.007 0.000 0.994 37 E CA 1.645 58.035 56.400 -0.017 0.000 0.800 37 E CB -0.027 29.664 29.700 -0.016 0.000 0.752 37 E HN 0.241 nan 8.360 nan 0.000 0.447 38 T N -1.748 112.806 114.554 0.000 0.000 3.065 38 T HA 0.222 4.572 4.350 0.000 0.000 0.234 38 T C 1.442 176.144 174.700 0.004 0.000 1.017 38 T CA 0.823 62.925 62.100 0.004 0.000 1.292 38 T CB 0.220 69.095 68.868 0.011 0.000 1.005 38 T HN 0.397 nan 8.240 nan 0.000 0.423 39 G N 0.471 109.279 108.800 0.014 0.000 3.743 39 G HA2 0.138 4.098 3.960 0.000 0.000 0.220 39 G HA3 0.138 4.098 3.960 0.000 0.000 0.220 39 G C 0.326 175.246 174.900 0.034 0.000 0.914 39 G CA 0.430 45.538 45.100 0.014 0.000 0.851 39 G HN 0.896 nan 8.290 nan 0.000 0.573 40 T N -1.438 113.146 114.554 0.049 0.000 2.754 40 T HA 0.712 5.062 4.350 0.000 0.000 0.296 40 T C -0.633 174.163 174.700 0.160 0.000 1.205 40 T CA -0.332 61.829 62.100 0.103 0.000 1.009 40 T CB 2.201 71.072 68.868 0.006 0.000 1.368 40 T HN 1.240 nan 8.240 nan 0.000 0.509 41 Y N -1.054 119.204 120.300 -0.071 0.000 2.686 41 Y HA 0.876 5.426 4.550 0.000 0.000 0.330 41 Y C -0.638 175.190 175.900 -0.119 0.000 1.082 41 Y CA -1.462 56.596 58.100 -0.071 0.000 1.158 41 Y CB 0.753 39.185 38.460 -0.046 0.000 1.333 41 Y HN 0.727 nan 8.280 nan 0.000 0.519 42 T N 0.903 115.346 114.554 -0.185 0.000 2.807 42 T HA 0.331 4.681 4.350 0.000 0.000 0.279 42 T C -1.205 173.394 174.700 -0.169 0.000 0.993 42 T CA -0.650 61.310 62.100 -0.233 0.000 0.970 42 T CB 0.145 68.996 68.868 -0.029 0.000 0.950 42 T HN 0.634 nan 8.240 nan 0.000 0.441 43 H N 1.419 120.462 119.070 -0.046 0.000 2.652 43 H HA 0.358 4.914 4.556 0.000 0.000 0.349 43 H C 1.313 176.735 175.328 0.156 0.000 1.099 43 H CA -0.122 56.001 56.048 0.125 0.000 1.417 43 H CB 0.633 30.484 29.762 0.149 0.000 1.457 43 H HN 0.638 nan 8.280 nan 0.000 0.568 44 T N -0.834 113.923 114.554 0.339 0.000 2.813 44 T HA -0.028 4.322 4.350 0.000 0.000 0.297 44 T C 1.338 176.166 174.700 0.214 0.000 1.036 44 T CA -0.672 61.570 62.100 0.236 0.000 1.044 44 T CB 1.077 70.084 68.868 0.232 0.000 0.993 44 T HN 0.839 nan 8.240 nan 0.000 0.535 45 E N -0.019 120.270 120.200 0.149 0.000 2.204 45 E HA -0.197 4.154 4.350 0.000 0.000 0.195 45 E C 1.912 178.586 176.600 0.124 0.000 0.990 45 E CA 1.144 57.614 56.400 0.117 0.000 0.821 45 E CB -0.009 29.740 29.700 0.082 0.000 0.750 45 E HN 0.879 nan 8.360 nan 0.000 0.477 46 E N 0.370 120.654 120.200 0.140 0.000 2.072 46 E HA -0.203 4.147 4.350 0.000 0.000 0.191 46 E C 1.682 178.402 176.600 0.200 0.000 0.985 46 E CA 1.087 57.569 56.400 0.138 0.000 0.801 46 E CB 0.109 29.870 29.700 0.102 0.000 0.750 46 E HN 0.348 nan 8.360 nan 0.000 0.452 47 E N 0.321 120.679 120.200 0.262 0.000 2.150 47 E HA -0.176 4.174 4.350 0.000 0.000 0.193 47 E C 2.129 178.909 176.600 0.299 0.000 0.985 47 E CA 0.615 57.256 56.400 0.401 0.000 0.814 47 E CB -0.013 30.036 29.700 0.582 0.000 0.752 47 E HN 0.193 nan 8.360 nan 0.000 0.466 48 L N 0.952 122.263 121.223 0.146 0.000 2.056 48 L HA -0.121 4.219 4.340 0.000 0.000 0.207 48 L C 2.044 178.903 176.870 -0.018 0.000 1.078 48 L CA 1.405 56.221 54.840 -0.040 0.000 0.749 48 L CB -0.074 41.970 42.059 -0.024 0.000 0.901 48 L HN 0.101 nan 8.230 nan 0.000 0.433 49 I N -1.920 118.691 120.570 0.069 0.000 2.252 49 I HA -0.328 3.842 4.170 0.000 0.000 0.245 49 I C 2.217 178.404 176.117 0.116 0.000 1.102 49 I CA 1.507 62.851 61.300 0.073 0.000 1.385 49 I CB -0.343 37.713 38.000 0.093 0.000 1.064 49 I HN 0.277 nan 8.210 nan 0.000 0.414 50 Y N 1.342 121.700 120.300 0.096 0.000 2.314 50 Y HA -0.089 4.461 4.550 0.000 0.000 0.293 50 Y C 2.428 178.442 175.900 0.191 0.000 1.129 50 Y CA 1.406 59.593 58.100 0.147 0.000 1.201 50 Y CB -0.345 38.188 38.460 0.120 0.000 0.999 50 Y HN 0.074 nan 8.280 nan 0.000 0.541 51 G N -0.515 108.428 108.800 0.238 0.000 2.408 51 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 51 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 51 G C 1.763 176.578 174.900 -0.142 0.000 1.150 51 G CA 0.762 45.886 45.100 0.041 0.000 0.776 51 G HN 0.504 nan 8.290 nan 0.000 0.542 52 A N 0.520 123.261 122.820 -0.131 0.000 1.968 52 A HA 0.114 4.435 4.320 0.000 0.000 0.217 52 A C 2.276 179.877 177.584 0.028 0.000 1.169 52 A CA 1.654 53.619 52.037 -0.121 0.000 0.638 52 A CB -0.214 18.743 19.000 -0.072 0.000 0.812 52 A HN 0.362 nan 8.150 nan 0.000 0.446 53 K N -0.881 119.550 120.400 0.052 0.000 2.103 53 K HA 0.033 4.353 4.320 0.000 0.000 0.204 53 K C 1.992 178.673 176.600 0.134 0.000 1.052 53 K CA 1.383 57.796 56.287 0.210 0.000 0.945 53 K CB -0.226 32.371 32.500 0.161 0.000 0.722 53 K HN 0.478 nan 8.250 nan 0.000 0.443 54 M N 0.282 119.817 119.600 -0.108 0.000 2.175 54 M HA -0.108 4.372 4.480 0.000 0.000 0.264 54 M C 2.402 178.609 176.300 -0.154 0.000 1.063 54 M CA 1.327 56.497 55.300 -0.216 0.000 1.119 54 M CB -0.279 32.246 32.600 -0.124 0.000 1.377 54 M HN 0.181 nan 8.290 nan 0.000 0.415 55 A N 0.022 122.745 122.820 -0.162 0.000 1.908 55 A HA -0.225 4.096 4.320 0.000 0.000 0.218 55 A C 1.895 179.471 177.584 -0.013 0.000 1.181 55 A CA 1.536 53.398 52.037 -0.291 0.000 0.627 55 A CB -1.181 17.356 19.000 -0.771 0.000 0.818 55 A HN 0.766 nan 8.150 nan 0.000 0.445 56 W N 0.841 122.138 121.300 -0.006 0.000 2.358 56 W HA -0.097 4.563 4.660 0.000 0.000 0.303 56 W C 2.236 178.720 176.519 -0.058 0.000 1.208 56 W CA 1.500 58.890 57.345 0.075 0.000 1.274 56 W CB -0.674 28.840 29.460 0.091 0.000 1.138 56 W HN 0.346 nan 8.180 nan 0.000 0.515 57 R N 0.281 120.756 120.500 -0.041 0.000 2.193 57 R HA -0.134 4.206 4.340 0.000 0.000 0.229 57 R C 1.362 177.574 176.300 -0.148 0.000 1.110 57 R CA 1.466 57.371 56.100 -0.324 0.000 0.988 57 R CB -0.329 29.495 30.300 -0.794 0.000 0.871 57 R HN 0.107 nan 8.270 nan 0.000 0.458 58 N N -0.430 118.212 118.700 -0.096 0.000 2.280 58 N HA 0.010 4.750 4.740 0.000 0.000 0.192 58 N C -0.366 175.102 175.510 -0.069 0.000 1.109 58 N CA 0.237 53.241 53.050 -0.076 0.000 0.855 58 N CB 0.827 39.252 38.487 -0.103 0.000 0.974 58 N HN -0.090 nan 8.380 nan 0.000 0.482 59 S N 2.439 118.125 115.700 -0.022 0.000 3.355 59 S HA 0.058 4.528 4.470 0.000 0.000 0.293 59 S C 1.133 175.681 174.600 -0.087 0.000 1.197 59 S CA -0.344 57.824 58.200 -0.052 0.000 1.117 59 S CB -0.214 63.017 63.200 0.052 0.000 1.587 59 S HN 0.202 nan 8.310 nan 0.000 0.536 60 N N 3.431 122.055 118.700 -0.126 0.000 2.096 60 N HA -0.189 4.551 4.740 0.000 0.000 0.195 60 N C 1.371 176.776 175.510 -0.176 0.000 1.017 60 N CA 1.387 54.369 53.050 -0.113 0.000 0.870 60 N CB -0.090 38.327 38.487 -0.118 0.000 1.024 60 N HN 0.581 nan 8.380 nan 0.000 0.434 61 R N -0.805 119.529 120.500 -0.277 0.000 2.319 61 R HA 0.166 4.506 4.340 0.000 0.000 0.204 61 R C 0.051 176.279 176.300 -0.121 0.000 0.954 61 R CA -0.061 55.867 56.100 -0.286 0.000 1.066 61 R CB -0.344 29.485 30.300 -0.785 0.000 0.991 61 R HN 0.117 nan 8.270 nan 0.000 0.486 62 C N 1.221 120.445 119.300 -0.126 0.000 2.265 62 C HA 0.282 4.742 4.460 0.000 0.000 0.332 62 C C 1.649 176.536 174.990 -0.171 0.000 1.248 62 C CA -0.888 58.088 59.018 -0.069 0.000 1.727 62 C CB -0.513 27.257 27.740 0.049 0.000 2.348 62 C HN 0.463 nan 8.230 nan 0.000 0.519 63 I N 4.736 125.174 120.570 -0.219 0.000 3.059 63 I HA 0.227 4.397 4.170 0.000 0.000 0.270 63 I C 1.937 178.025 176.117 -0.047 0.000 1.238 63 I CA 1.280 62.329 61.300 -0.417 0.000 1.478 63 I CB 0.013 37.819 38.000 -0.323 0.000 1.097 63 I HN 0.858 nan 8.210 nan 0.000 0.455 64 G N -0.158 108.700 108.800 0.096 0.000 3.518 64 G HA2 0.047 4.007 3.960 0.000 0.000 0.273 64 G HA3 0.047 4.007 3.960 0.000 0.000 0.273 64 G C 1.271 176.368 174.900 0.329 0.000 1.199 64 G CA -0.373 44.902 45.100 0.292 0.000 0.899 64 G HN 0.230 nan 8.290 nan 0.000 0.533 65 R N -0.351 120.138 120.500 -0.019 0.000 2.357 65 R HA 0.009 4.349 4.340 0.000 0.000 0.202 65 R C 2.152 178.147 176.300 -0.507 0.000 1.047 65 R CA 0.077 55.847 56.100 -0.550 0.000 1.034 65 R CB -0.075 29.529 30.300 -1.161 0.000 0.875 65 R HN 0.409 nan 8.270 nan 0.000 0.473 66 L N 0.092 121.178 121.223 -0.229 0.000 2.187 66 L HA -0.120 4.220 4.340 0.000 0.000 0.213 66 L C 0.867 177.503 176.870 -0.390 0.000 1.100 66 L CA 1.762 56.482 54.840 -0.200 0.000 0.765 66 L CB -0.128 41.644 42.059 -0.477 0.000 0.904 66 L HN 0.006 nan 8.230 nan 0.000 0.437 67 F N -0.893 118.975 119.950 -0.137 0.000 2.645 67 F HA 0.096 4.623 4.527 0.000 0.000 0.300 67 F C 1.698 177.045 175.800 -0.755 0.000 1.115 67 F CA -0.492 57.364 58.000 -0.239 0.000 1.355 67 F CB -1.121 37.924 39.000 0.076 0.000 1.026 67 F HN 0.284 nan 8.300 nan 0.000 0.536 68 W N 0.981 121.640 121.300 -1.069 0.000 2.305 68 W HA -0.283 4.377 4.660 0.000 0.000 0.308 68 W C 1.012 177.211 176.519 -0.532 0.000 1.226 68 W CA 1.746 58.218 57.345 -1.455 0.000 1.253 68 W CB -1.119 27.730 29.460 -1.017 0.000 1.146 68 W HN 0.198 nan 8.180 nan 0.000 0.507 69 D N 0.624 120.149 120.400 -1.459 0.000 2.378 69 D HA -0.114 4.526 4.640 0.000 0.000 0.227 69 D C 2.141 178.147 176.300 -0.489 0.000 1.012 69 D CA 1.291 54.557 54.000 -1.223 0.000 0.905 69 D CB -0.067 39.812 40.800 -1.535 0.000 0.895 69 D HN 0.100 nan 8.370 nan 0.000 0.532 70 S N -0.780 114.753 115.700 -0.278 0.000 2.548 70 S HA 0.081 4.551 4.470 0.000 0.000 0.215 70 S C 0.586 175.210 174.600 0.040 0.000 0.976 70 S CA -0.599 57.571 58.200 -0.049 0.000 0.908 70 S CB -0.290 62.975 63.200 0.109 0.000 0.781 70 S HN 0.211 nan 8.310 nan 0.000 0.519 71 L N 3.488 124.792 121.223 0.135 0.000 2.525 71 L HA 0.214 4.554 4.340 0.000 0.000 0.278 71 L C -0.431 176.404 176.870 -0.059 0.000 1.218 71 L CA 0.622 55.555 54.840 0.156 0.000 0.878 71 L CB 0.181 42.429 42.059 0.314 0.000 1.127 71 L HN 0.182 nan 8.230 nan 0.000 0.492 72 N N 4.551 123.105 118.700 -0.244 0.000 2.546 72 N HA 0.234 4.974 4.740 0.000 0.000 0.238 72 N C -1.096 174.285 175.510 -0.215 0.000 0.984 72 N CA -0.338 52.474 53.050 -0.396 0.000 0.935 72 N CB 1.387 39.208 38.487 -1.110 0.000 1.122 72 N HN 0.340 nan 8.380 nan 0.000 0.510 73 V N 3.441 123.314 119.914 -0.068 0.000 2.509 73 V HA 0.435 4.555 4.120 0.000 0.000 0.284 73 V C 0.650 176.754 176.094 0.016 0.000 1.047 73 V CA -0.513 61.780 62.300 -0.011 0.000 0.952 73 V CB 1.369 33.187 31.823 -0.008 0.000 0.988 73 V HN 0.435 nan 8.190 nan 0.000 0.469 74 I N 3.350 123.925 120.570 0.009 0.000 2.382 74 I HA 0.298 4.468 4.170 0.000 0.000 0.286 74 I C -0.483 175.590 176.117 -0.073 0.000 1.002 74 I CA -0.475 60.825 61.300 -0.001 0.000 1.135 74 I CB 1.749 39.764 38.000 0.025 0.000 1.288 74 I HN 0.554 nan 8.210 nan 0.000 0.448 75 D N 6.364 126.732 120.400 -0.052 0.000 2.338 75 D HA 0.323 4.963 4.640 0.000 0.000 0.255 75 D C 0.197 176.453 176.300 -0.073 0.000 1.237 75 D CA 0.090 54.054 54.000 -0.059 0.000 0.883 75 D CB 1.346 42.139 40.800 -0.012 0.000 1.087 75 D HN 0.639 nan 8.370 nan 0.000 0.485 76 A N 4.698 127.443 122.820 -0.125 0.000 2.643 76 A HA 0.176 4.496 4.320 0.000 0.000 0.295 76 A C 1.512 179.125 177.584 0.048 0.000 1.065 76 A CA -0.436 51.540 52.037 -0.100 0.000 0.986 76 A CB 0.103 18.889 19.000 -0.357 0.000 1.212 76 A HN 0.558 nan 8.150 nan 0.000 0.516 77 R N 0.349 120.891 120.500 0.071 0.000 2.235 77 R HA -0.096 4.244 4.340 0.000 0.000 0.213 77 R C 0.652 177.029 176.300 0.128 0.000 1.059 77 R CA 1.587 57.771 56.100 0.140 0.000 0.997 77 R CB -0.034 30.351 30.300 0.142 0.000 0.884 77 R HN 0.771 nan 8.270 nan 0.000 0.462 78 D N -1.144 119.317 120.400 0.101 0.000 2.360 78 D HA -0.006 4.635 4.640 0.000 0.000 0.210 78 D C 0.029 176.390 176.300 0.102 0.000 1.047 78 D CA -0.110 53.941 54.000 0.085 0.000 0.854 78 D CB 0.285 41.119 40.800 0.057 0.000 0.936 78 D HN -0.193 nan 8.370 nan 0.000 0.514 79 V N 1.803 121.810 119.914 0.155 0.000 2.421 79 V HA 0.171 4.292 4.120 0.000 0.000 0.271 79 V C 1.249 177.438 176.094 0.159 0.000 1.031 79 V CA 1.059 63.473 62.300 0.189 0.000 1.032 79 V CB 0.620 32.647 31.823 0.340 0.000 1.009 79 V HN 0.520 nan 8.190 nan 0.000 0.477 80 T N -0.427 114.185 114.554 0.097 0.000 3.041 80 T HA 0.174 4.524 4.350 0.000 0.000 0.276 80 T C 0.082 174.802 174.700 0.033 0.000 0.948 80 T CA 0.015 62.146 62.100 0.052 0.000 0.885 80 T CB 0.041 68.933 68.868 0.040 0.000 1.175 80 T HN 0.689 nan 8.240 nan 0.000 0.529 81 D N 0.510 120.940 120.400 0.051 0.000 2.198 81 D HA 0.349 4.989 4.640 0.000 0.000 0.247 81 D C 1.073 177.407 176.300 0.057 0.000 1.010 81 D CA -0.899 53.125 54.000 0.040 0.000 0.880 81 D CB 1.663 42.483 40.800 0.034 0.000 1.209 81 D HN 0.083 nan 8.370 nan 0.000 0.451 82 E N 1.605 121.832 120.200 0.045 0.000 2.070 82 E HA -0.343 4.007 4.350 0.000 0.000 0.197 82 E C 1.864 178.486 176.600 0.036 0.000 1.004 82 E CA 1.612 58.047 56.400 0.058 0.000 0.805 82 E CB -0.205 29.539 29.700 0.074 0.000 0.744 82 E HN 0.629 nan 8.360 nan 0.000 0.451 83 A N 0.263 123.090 122.820 0.012 0.000 1.902 83 A HA -0.170 4.150 4.320 0.000 0.000 0.217 83 A C 2.374 179.940 177.584 -0.030 0.000 1.181 83 A CA 1.928 53.950 52.037 -0.025 0.000 0.623 83 A CB -0.546 18.446 19.000 -0.012 0.000 0.818 83 A HN 0.292 nan 8.150 nan 0.000 0.443 84 S N -1.397 114.312 115.700 0.015 0.000 2.387 84 S HA -0.051 4.419 4.470 0.000 0.000 0.226 84 S C 1.614 176.242 174.600 0.047 0.000 1.026 84 S CA 1.154 59.366 58.200 0.020 0.000 0.972 84 S CB -0.477 62.750 63.200 0.045 0.000 0.814 84 S HN 0.645 nan 8.310 nan 0.000 0.477 85 F N 2.510 122.421 119.950 -0.065 0.000 2.075 85 F HA -0.076 4.451 4.527 0.000 0.000 0.297 85 F C 1.810 177.519 175.800 -0.151 0.000 1.113 85 F CA 1.329 59.279 58.000 -0.085 0.000 1.218 85 F CB -0.348 38.530 39.000 -0.204 0.000 0.984 85 F HN 0.062 nan 8.300 nan 0.000 0.472 86 L N -0.210 120.779 121.223 -0.391 0.000 2.042 86 L HA -0.257 4.083 4.340 0.000 0.000 0.210 86 L C 2.824 179.457 176.870 -0.395 0.000 1.076 86 L CA 1.630 56.114 54.840 -0.592 0.000 0.749 86 L CB -1.108 40.600 42.059 -0.584 0.000 0.893 86 L HN 0.322 nan 8.230 nan 0.000 0.432 87 S N -0.184 115.379 115.700 -0.228 0.000 2.383 87 S HA -0.208 4.263 4.470 0.000 0.000 0.229 87 S C 2.243 176.799 174.600 -0.074 0.000 1.030 87 S CA 1.803 59.931 58.200 -0.120 0.000 1.002 87 S CB -0.227 62.924 63.200 -0.081 0.000 0.829 87 S HN 0.623 nan 8.310 nan 0.000 0.467 88 S N 1.396 117.039 115.700 -0.095 0.000 2.383 88 S HA 0.011 4.481 4.470 0.000 0.000 0.227 88 S C 1.875 176.493 174.600 0.029 0.000 1.026 88 S CA 0.913 59.113 58.200 -0.001 0.000 0.981 88 S CB -0.605 62.639 63.200 0.072 0.000 0.818 88 S HN 0.491 nan 8.310 nan 0.000 0.472 89 I N 3.390 123.866 120.570 -0.157 0.000 2.163 89 I HA -0.134 4.036 4.170 0.000 0.000 0.240 89 I C 3.084 179.166 176.117 -0.058 0.000 1.081 89 I CA 2.058 63.273 61.300 -0.142 0.000 1.353 89 I CB -2.168 35.637 38.000 -0.324 0.000 1.054 89 I HN 0.590 nan 8.210 nan 0.000 0.407 90 T N -1.216 113.314 114.554 -0.041 0.000 2.788 90 T HA -0.269 4.081 4.350 0.000 0.000 0.268 90 T C 2.006 176.703 174.700 -0.005 0.000 1.044 90 T CA 1.204 63.301 62.100 -0.005 0.000 1.139 90 T CB -1.036 67.861 68.868 0.048 0.000 0.867 90 T HN 0.325 nan 8.240 nan 0.000 0.454 91 Y N 1.469 121.715 120.300 -0.090 0.000 2.145 91 Y HA -0.135 4.415 4.550 0.000 0.000 0.286 91 Y C 2.536 178.344 175.900 -0.152 0.000 1.145 91 Y CA 1.680 59.715 58.100 -0.108 0.000 1.148 91 Y CB -0.840 37.559 38.460 -0.102 0.000 0.981 91 Y HN 0.521 nan 8.280 nan 0.000 0.507 92 H N -0.471 118.470 119.070 -0.216 0.000 2.290 92 H HA -0.196 4.360 4.556 0.000 0.000 0.298 92 H C 2.190 177.264 175.328 -0.422 0.000 1.087 92 H CA 2.274 58.094 56.048 -0.380 0.000 1.291 92 H CB -0.305 29.355 29.762 -0.170 0.000 1.369 92 H HN 0.390 nan 8.280 nan 0.000 0.492 93 I N 0.214 120.707 120.570 -0.129 0.000 2.264 93 I HA -0.256 3.915 4.170 0.000 0.000 0.248 93 I C 2.229 178.224 176.117 -0.203 0.000 1.111 93 I CA 1.500 62.672 61.300 -0.212 0.000 1.382 93 I CB -0.266 37.548 38.000 -0.311 0.000 1.060 93 I HN 0.399 nan 8.210 nan 0.000 0.418 94 T N -0.293 114.121 114.554 -0.233 0.000 2.812 94 T HA -0.122 4.228 4.350 0.000 0.000 0.264 94 T C 1.881 176.412 174.700 -0.281 0.000 1.042 94 T CA 0.932 62.900 62.100 -0.221 0.000 1.140 94 T CB -0.079 68.674 68.868 -0.191 0.000 0.870 94 T HN 0.254 nan 8.240 nan 0.000 0.445 95 Q N 0.641 120.139 119.800 -0.502 0.000 2.245 95 Q HA 0.228 4.568 4.340 0.000 0.000 0.201 95 Q C 2.536 178.353 176.000 -0.306 0.000 0.955 95 Q CA 0.979 56.461 55.803 -0.536 0.000 0.870 95 Q CB -0.508 27.609 28.738 -1.035 0.000 0.945 95 Q HN 0.558 nan 8.270 nan 0.000 0.461 96 A N 0.275 122.921 122.820 -0.289 0.000 1.897 96 A HA -0.090 4.230 4.320 0.000 0.000 0.215 96 A C 2.284 179.900 177.584 0.053 0.000 1.181 96 A CA 1.670 53.732 52.037 0.042 0.000 0.620 96 A CB -0.670 18.394 19.000 0.108 0.000 0.821 96 A HN 0.321 nan 8.150 nan 0.000 0.443 97 T N 0.183 114.722 114.554 -0.026 0.000 2.833 97 T HA -0.137 4.213 4.350 0.000 0.000 0.269 97 T C 1.090 175.786 174.700 -0.006 0.000 1.054 97 T CA 1.240 63.331 62.100 -0.014 0.000 1.135 97 T CB -0.522 68.314 68.868 -0.052 0.000 0.869 97 T HN 0.660 nan 8.240 nan 0.000 0.466 98 N N 1.755 120.444 118.700 -0.020 0.000 2.701 98 N HA -0.250 4.490 4.740 0.000 0.000 0.257 98 N C -0.247 175.253 175.510 -0.016 0.000 0.969 98 N CA 1.053 54.097 53.050 -0.009 0.000 0.786 98 N CB -1.538 36.967 38.487 0.030 0.000 0.917 98 N HN 0.667 nan 8.380 nan 0.000 0.541 99 E N -3.383 116.801 120.200 -0.027 0.000 2.722 99 E HA -0.287 4.063 4.350 0.000 0.000 0.265 99 E C 1.171 177.752 176.600 -0.032 0.000 1.081 99 E CA 0.730 57.112 56.400 -0.029 0.000 0.781 99 E CB -1.655 28.030 29.700 -0.025 0.000 1.372 99 E HN 0.902 nan 8.360 nan 0.000 0.423 100 G N 0.243 109.026 108.800 -0.028 0.000 2.424 100 G HA2 -0.303 3.657 3.960 0.000 0.000 0.207 100 G HA3 -0.303 3.657 3.960 0.000 0.000 0.207 100 G C 0.171 175.050 174.900 -0.035 0.000 1.061 100 G CA -0.043 45.038 45.100 -0.033 0.000 0.657 100 G HN 0.133 nan 8.290 nan 0.000 0.508 101 K N 2.556 122.929 120.400 -0.045 0.000 2.127 101 K HA 0.457 4.777 4.320 0.000 0.000 0.261 101 K C 0.756 177.339 176.600 -0.028 0.000 1.129 101 K CA -0.298 55.944 56.287 -0.076 0.000 0.993 101 K CB 0.208 32.664 32.500 -0.073 0.000 1.410 101 K HN 0.384 nan 8.250 nan 0.000 0.380 102 L N 2.513 123.738 121.223 0.002 0.000 2.529 102 L HA -0.002 4.338 4.340 0.000 0.000 0.287 102 L C 0.384 177.380 176.870 0.210 0.000 1.241 102 L CA 0.656 55.577 54.840 0.135 0.000 0.857 102 L CB -0.128 42.081 42.059 0.250 0.000 1.113 102 L HN 0.391 nan 8.230 nan 0.000 0.504 103 K N 2.973 123.522 120.400 0.250 0.000 2.397 103 K HA 0.394 4.714 4.320 0.000 0.000 0.253 103 K C -2.515 174.209 176.600 0.207 0.000 0.932 103 K CA -1.895 54.532 56.287 0.232 0.000 0.795 103 K CB 1.966 34.580 32.500 0.189 0.000 1.159 103 K HN 0.227 nan 8.250 nan 0.000 0.424 104 P HA -0.015 nan 4.420 nan 0.000 0.261 104 P C -1.409 175.815 177.300 -0.127 0.000 1.203 104 P CA 0.389 63.479 63.100 -0.016 0.000 0.767 104 P CB 0.132 31.878 31.700 0.077 0.000 0.785 105 Y N 2.838 123.117 120.300 -0.035 0.000 2.512 105 Y HA 0.650 5.200 4.550 0.000 0.000 0.348 105 Y C -0.038 175.821 175.900 -0.068 0.000 0.990 105 Y CA -0.833 57.187 58.100 -0.134 0.000 1.033 105 Y CB 2.035 40.265 38.460 -0.384 0.000 1.259 105 Y HN 0.206 nan 8.280 nan 0.000 0.461 106 I N 1.731 122.352 120.570 0.085 0.000 2.607 106 I HA 0.463 4.633 4.170 0.000 0.000 0.290 106 I C -1.301 174.852 176.117 0.060 0.000 1.129 106 I CA -0.158 61.243 61.300 0.169 0.000 1.042 106 I CB 1.662 39.753 38.000 0.151 0.000 1.242 106 I HN 0.583 nan 8.210 nan 0.000 0.421 107 T N 8.181 122.804 114.554 0.115 0.000 2.821 107 T HA 0.523 4.873 4.350 0.000 0.000 0.307 107 T C -0.130 174.447 174.700 -0.204 0.000 1.034 107 T CA -0.211 61.842 62.100 -0.078 0.000 0.953 107 T CB 0.319 69.175 68.868 -0.020 0.000 0.968 107 T HN 0.295 nan 8.240 nan 0.000 0.462 108 I N 4.007 124.434 120.570 -0.238 0.000 2.342 108 I HA 0.353 4.523 4.170 0.000 0.000 0.291 108 I C -0.331 175.629 176.117 -0.263 0.000 1.010 108 I CA -0.633 60.551 61.300 -0.192 0.000 1.308 108 I CB 0.559 38.408 38.000 -0.252 0.000 1.400 108 I HN 0.532 nan 8.210 nan 0.000 0.488 109 Y N 3.885 124.283 120.300 0.164 0.000 2.593 109 Y HA 0.597 5.147 4.550 0.000 0.000 0.330 109 Y C 0.786 176.825 175.900 0.232 0.000 1.223 109 Y CA -0.895 57.316 58.100 0.185 0.000 1.350 109 Y CB 0.676 39.255 38.460 0.197 0.000 1.499 109 Y HN 0.552 nan 8.280 nan 0.000 0.554 110 A N 2.527 125.564 122.820 0.362 0.000 2.546 110 A HA 0.119 4.439 4.320 0.000 0.000 0.243 110 A C -1.613 176.082 177.584 0.184 0.000 1.063 110 A CA -0.889 51.289 52.037 0.235 0.000 0.757 110 A CB -0.487 18.602 19.000 0.148 0.000 0.991 110 A HN 0.603 nan 8.150 nan 0.000 0.503 111 P HA -0.024 nan 4.420 nan 0.000 0.223 111 P C 0.200 177.442 177.300 -0.097 0.000 1.151 111 P CA 1.212 64.213 63.100 -0.166 0.000 0.787 111 P CB 0.225 31.609 31.700 -0.527 0.000 0.788 112 K N -0.017 120.356 120.400 -0.045 0.000 2.469 112 K HA 0.280 4.600 4.320 0.000 0.000 0.254 112 K C -0.642 175.953 176.600 -0.008 0.000 0.939 112 K CA -0.534 55.731 56.287 -0.036 0.000 0.812 112 K CB 0.653 33.124 32.500 -0.048 0.000 1.301 112 K HN -0.251 nan 8.250 nan 0.000 0.433 113 D N 1.337 121.729 120.400 -0.013 0.000 2.686 113 D HA -0.179 4.461 4.640 0.000 0.000 0.235 113 D C -0.123 176.175 176.300 -0.005 0.000 1.160 113 D CA 1.671 55.665 54.000 -0.010 0.000 0.645 113 D CB -0.904 39.893 40.800 -0.005 0.000 1.039 113 D HN 0.658 nan 8.370 nan 0.000 0.423 114 G N -0.430 108.366 108.800 -0.007 0.000 2.667 114 G HA2 0.651 4.611 3.960 0.000 0.000 0.310 114 G HA3 0.651 4.611 3.960 0.000 0.000 0.310 114 G C -2.788 172.052 174.900 -0.099 0.000 1.259 114 G CA -1.175 43.922 45.100 -0.004 0.000 1.019 114 G HN -0.142 nan 8.290 nan 0.000 0.496 115 P HA 0.200 nan 4.420 nan 0.000 0.271 115 P C -0.484 176.607 177.300 -0.347 0.000 1.226 115 P CA 0.023 62.840 63.100 -0.472 0.000 0.765 115 P CB 0.790 31.890 31.700 -1.001 0.000 0.835 116 K N 3.907 124.135 120.400 -0.287 0.000 2.156 116 K HA 0.488 4.808 4.320 0.000 0.000 0.271 116 K C -0.789 175.640 176.600 -0.285 0.000 0.995 116 K CA -0.578 55.535 56.287 -0.290 0.000 0.890 116 K CB 0.554 32.846 32.500 -0.345 0.000 1.073 116 K HN 0.391 nan 8.250 nan 0.000 0.454 117 I N 4.753 125.160 120.570 -0.273 0.000 2.433 117 I HA 0.218 4.388 4.170 0.000 0.000 0.292 117 I C -0.266 175.702 176.117 -0.248 0.000 1.001 117 I CA -0.674 60.579 61.300 -0.079 0.000 1.119 117 I CB 1.395 39.443 38.000 0.080 0.000 1.289 117 I HN 0.721 nan 8.210 nan 0.000 0.438 118 F N 2.219 122.209 119.950 0.067 0.000 2.731 118 F HA 0.191 4.718 4.527 0.000 0.000 0.298 118 F C 0.897 176.708 175.800 0.017 0.000 1.106 118 F CA -0.482 57.537 58.000 0.031 0.000 1.329 118 F CB -0.245 38.760 39.000 0.009 0.000 1.100 118 F HN 0.391 nan 8.300 nan 0.000 0.592 119 N N 0.797 119.600 118.700 0.172 0.000 2.482 119 N HA 0.018 4.758 4.740 0.000 0.000 0.260 119 N C 0.912 176.445 175.510 0.039 0.000 1.236 119 N CA -0.019 53.078 53.050 0.079 0.000 0.938 119 N CB 0.336 38.852 38.487 0.049 0.000 1.128 119 N HN -0.052 nan 8.380 nan 0.000 0.448 120 N N 0.711 119.422 118.700 0.018 0.000 2.250 120 N HA -0.042 4.698 4.740 0.000 0.000 0.181 120 N C -0.412 175.076 175.510 -0.036 0.000 1.017 120 N CA 1.105 54.162 53.050 0.012 0.000 0.866 120 N CB 0.205 38.711 38.487 0.032 0.000 0.985 120 N HN 0.613 nan 8.380 nan 0.000 0.429 121 Q N -0.279 119.484 119.800 -0.062 0.000 2.345 121 Q HA 0.319 4.659 4.340 0.000 0.000 0.275 121 Q C 0.635 176.544 176.000 -0.152 0.000 1.063 121 Q CA -0.384 55.339 55.803 -0.134 0.000 0.819 121 Q CB 2.580 31.245 28.738 -0.121 0.000 1.356 121 Q HN -0.022 nan 8.270 nan 0.000 0.418 122 L N 1.111 122.226 121.223 -0.179 0.000 2.189 122 L HA -0.094 4.246 4.340 0.000 0.000 0.214 122 L C 0.561 177.340 176.870 -0.151 0.000 1.097 122 L CA 1.499 56.266 54.840 -0.120 0.000 0.764 122 L CB -0.215 41.715 42.059 -0.216 0.000 0.900 122 L HN 0.508 nan 8.230 nan 0.000 0.436 123 I N 0.015 120.353 120.570 -0.387 0.000 2.439 123 I HA 0.386 4.556 4.170 0.000 0.000 0.285 123 I C -0.482 175.077 176.117 -0.929 0.000 1.021 123 I CA -0.498 60.421 61.300 -0.635 0.000 1.091 123 I CB 1.478 38.942 38.000 -0.894 0.000 1.242 123 I HN -0.003 nan 8.210 nan 0.000 0.439 124 R N 4.570 124.684 120.500 -0.644 0.000 2.710 124 R HA 0.453 4.793 4.340 0.000 0.000 0.270 124 R C -1.604 174.495 176.300 -0.336 0.000 1.021 124 R CA -1.028 54.780 56.100 -0.487 0.000 0.889 124 R CB 2.010 32.208 30.300 -0.170 0.000 1.243 124 R HN 0.440 nan 8.270 nan 0.000 0.464 125 Y N 0.331 120.630 120.300 -0.001 0.000 2.308 125 Y HA 0.461 5.011 4.550 0.000 0.000 0.329 125 Y C 1.184 177.084 175.900 -0.001 0.000 1.111 125 Y CA -0.746 57.391 58.100 0.060 0.000 1.179 125 Y CB 1.488 40.080 38.460 0.221 0.000 1.201 125 Y HN 0.669 nan 8.280 nan 0.000 0.483 126 A N 2.106 124.989 122.820 0.106 0.000 2.475 126 A HA 0.463 4.783 4.320 0.000 0.000 0.239 126 A C 0.552 177.920 177.584 -0.359 0.000 1.087 126 A CA 0.361 52.295 52.037 -0.171 0.000 0.779 126 A CB -0.254 18.621 19.000 -0.209 0.000 1.036 126 A HN 0.911 nan 8.150 nan 0.000 0.506 127 G N -0.161 108.358 108.800 -0.469 0.000 2.644 127 G HA2 0.567 4.527 3.960 0.000 0.000 0.300 127 G HA3 0.567 4.527 3.960 0.000 0.000 0.300 127 G C -0.838 173.825 174.900 -0.395 0.000 1.395 127 G CA -0.290 44.587 45.100 -0.372 0.000 0.964 127 G HN 0.574 nan 8.290 nan 0.000 0.511 128 Y N 0.449 120.742 120.300 -0.011 0.000 2.699 128 Y HA 0.348 4.899 4.550 0.000 0.000 0.326 128 Y C 1.167 177.049 175.900 -0.030 0.000 1.141 128 Y CA -1.052 57.041 58.100 -0.012 0.000 1.246 128 Y CB 1.433 39.882 38.460 -0.018 0.000 1.426 128 Y HN 0.367 nan 8.280 nan 0.000 0.559 129 D N -0.350 120.154 120.400 0.173 0.000 2.117 129 D HA -0.115 4.525 4.640 0.000 0.000 0.198 129 D C 0.688 177.013 176.300 0.042 0.000 0.982 129 D CA 1.482 55.525 54.000 0.071 0.000 0.828 129 D CB -0.090 40.737 40.800 0.044 0.000 0.967 129 D HN 0.439 nan 8.370 nan 0.000 0.464 130 N N -0.415 118.314 118.700 0.047 0.000 2.214 130 N HA 0.118 4.858 4.740 0.000 0.000 0.214 130 N C 0.094 175.610 175.510 0.009 0.000 1.132 130 N CA 0.078 53.136 53.050 0.014 0.000 0.856 130 N CB 0.949 39.434 38.487 -0.005 0.000 1.020 130 N HN 0.312 nan 8.380 nan 0.000 0.509 131 C N -4.041 115.278 119.300 0.032 0.000 3.037 131 C HA 0.756 5.217 4.460 0.000 0.000 0.335 131 C C 0.427 175.380 174.990 -0.062 0.000 1.333 131 C CA -0.213 58.793 59.018 -0.020 0.000 1.211 131 C CB 0.959 28.702 27.740 0.005 0.000 1.377 131 C HN 0.486 nan 8.230 nan 0.000 0.451 132 G N 0.694 109.366 108.800 -0.214 0.000 2.582 132 G HA2 0.242 4.202 3.960 0.000 0.000 0.222 132 G HA3 0.242 4.202 3.960 0.000 0.000 0.222 132 G C -1.238 173.293 174.900 -0.614 0.000 1.311 132 G CA 0.324 45.237 45.100 -0.311 0.000 0.915 132 G HN 1.567 nan 8.290 nan 0.000 0.528 133 D N 0.963 121.154 120.400 -0.348 0.000 2.380 133 D HA 0.522 5.162 4.640 0.000 0.000 0.230 133 D C -0.887 175.336 176.300 -0.128 0.000 1.154 133 D CA -1.989 51.857 54.000 -0.256 0.000 0.859 133 D CB 1.317 42.279 40.800 0.272 0.000 1.045 133 D HN -0.005 nan 8.370 nan 0.000 0.495 134 P HA -0.153 nan 4.420 nan 0.000 0.218 134 P C 0.912 178.227 177.300 0.025 0.000 1.146 134 P CA 1.152 64.227 63.100 -0.042 0.000 0.813 134 P CB 0.282 31.974 31.700 -0.012 0.000 0.778 135 A N -0.441 122.425 122.820 0.075 0.000 2.067 135 A HA -0.137 4.183 4.320 0.000 0.000 0.219 135 A C 1.791 179.417 177.584 0.071 0.000 1.158 135 A CA 1.341 53.442 52.037 0.105 0.000 0.661 135 A CB -0.631 18.470 19.000 0.167 0.000 0.801 135 A HN 0.060 nan 8.150 nan 0.000 0.452 136 E N -0.273 119.956 120.200 0.048 0.000 2.465 136 E HA 0.088 4.438 4.350 0.000 0.000 0.195 136 E C 1.096 177.682 176.600 -0.023 0.000 1.028 136 E CA -0.023 56.387 56.400 0.017 0.000 0.899 136 E CB 0.108 29.819 29.700 0.019 0.000 1.032 136 E HN 0.604 nan 8.360 nan 0.000 0.468 137 K N 0.880 121.269 120.400 -0.018 0.000 2.009 137 K HA -0.206 4.115 4.320 0.000 0.000 0.210 137 K C 1.976 178.575 176.600 -0.001 0.000 1.049 137 K CA 1.417 57.694 56.287 -0.016 0.000 0.929 137 K CB 0.065 32.565 32.500 -0.000 0.000 0.714 137 K HN 0.138 nan 8.250 nan 0.000 0.440 138 E N 0.698 120.899 120.200 0.003 0.000 2.033 138 E HA -0.203 4.147 4.350 0.000 0.000 0.199 138 E C 1.915 178.511 176.600 -0.007 0.000 1.011 138 E CA 1.518 57.919 56.400 0.001 0.000 0.815 138 E CB 0.073 29.776 29.700 0.005 0.000 0.755 138 E HN 0.021 nan 8.360 nan 0.000 0.451 139 V N 0.736 120.645 119.914 -0.009 0.000 2.720 139 V HA -0.223 3.897 4.120 0.000 0.000 0.256 139 V C 2.177 178.240 176.094 -0.051 0.000 1.082 139 V CA 2.042 64.326 62.300 -0.026 0.000 1.101 139 V CB -0.532 31.279 31.823 -0.020 0.000 0.693 139 V HN 0.386 nan 8.190 nan 0.000 0.479 140 T N -0.807 113.730 114.554 -0.028 0.000 2.978 140 T HA -0.060 4.290 4.350 0.000 0.000 0.262 140 T C 2.069 176.828 174.700 0.098 0.000 1.063 140 T CA 0.801 62.913 62.100 0.021 0.000 1.140 140 T CB -0.102 68.768 68.868 0.005 0.000 0.886 140 T HN 0.416 nan 8.240 nan 0.000 0.470 141 R N 0.436 120.974 120.500 0.062 0.000 2.092 141 R HA 0.047 4.388 4.340 0.000 0.000 0.231 141 R C 2.282 178.617 176.300 0.058 0.000 1.119 141 R CA 0.758 56.903 56.100 0.074 0.000 0.970 141 R CB -0.452 29.872 30.300 0.041 0.000 0.864 141 R HN 0.203 nan 8.270 nan 0.000 0.440 142 L N 0.806 122.026 121.223 -0.005 0.000 2.017 142 L HA -0.083 4.257 4.340 0.000 0.000 0.208 142 L C 2.173 179.035 176.870 -0.013 0.000 1.073 142 L CA 1.990 56.797 54.840 -0.055 0.000 0.745 142 L CB -0.825 41.159 42.059 -0.125 0.000 0.894 142 L HN 0.120 nan 8.230 nan 0.000 0.432 143 A N -0.183 122.615 122.820 -0.037 0.000 1.865 143 A HA -0.296 4.024 4.320 0.000 0.000 0.217 143 A C 2.130 179.741 177.584 0.046 0.000 1.191 143 A CA 2.284 54.269 52.037 -0.087 0.000 0.623 143 A CB -1.168 17.725 19.000 -0.180 0.000 0.826 143 A HN 0.700 nan 8.150 nan 0.000 0.444 144 N N -1.489 117.318 118.700 0.178 0.000 2.094 144 N HA -0.245 4.495 4.740 0.000 0.000 0.191 144 N C 1.933 177.486 175.510 0.071 0.000 1.023 144 N CA 1.241 54.363 53.050 0.120 0.000 0.857 144 N CB -0.368 38.194 38.487 0.125 0.000 1.013 144 N HN 0.682 nan 8.380 nan 0.000 0.426 145 H N 1.362 120.431 119.070 -0.002 0.000 2.387 145 H HA -0.050 4.506 4.556 0.000 0.000 0.299 145 H C 1.826 177.152 175.328 -0.003 0.000 1.099 145 H CA 1.101 57.143 56.048 -0.011 0.000 1.315 145 H CB -0.062 29.686 29.762 -0.024 0.000 1.380 145 H HN 0.233 nan 8.280 nan 0.000 0.513 146 L N -0.705 120.590 121.223 0.120 0.000 2.478 146 L HA 0.029 4.369 4.340 0.000 0.000 0.223 146 L C 1.844 178.815 176.870 0.168 0.000 1.140 146 L CA 0.851 55.771 54.840 0.134 0.000 0.842 146 L CB 0.157 42.323 42.059 0.178 0.000 0.953 146 L HN 0.585 nan 8.230 nan 0.000 0.452 147 G N -1.599 107.239 108.800 0.063 0.000 2.192 147 G HA2 -0.270 3.690 3.960 0.000 0.000 0.193 147 G HA3 -0.270 3.690 3.960 0.000 0.000 0.193 147 G C -0.203 174.724 174.900 0.044 0.000 0.999 147 G CA -0.398 44.767 45.100 0.108 0.000 0.659 147 G HN 0.242 nan 8.290 nan 0.000 0.503 148 W N 3.264 124.252 121.300 -0.520 0.000 2.218 148 W HA 0.619 5.279 4.660 0.000 0.000 0.326 148 W C 0.457 176.818 176.519 -0.263 0.000 1.276 148 W CA -0.012 56.919 57.345 -0.690 0.000 1.210 148 W CB 0.599 29.306 29.460 -1.255 0.000 1.143 148 W HN 0.267 nan 8.180 nan 0.000 0.563 149 K N 5.658 125.381 120.400 -1.129 0.000 2.613 149 K HA 0.655 4.976 4.320 0.000 0.000 0.248 149 K C -0.063 175.753 176.600 -1.307 0.000 0.959 149 K CA -0.918 54.750 56.287 -1.031 0.000 0.855 149 K CB 1.197 33.411 32.500 -0.477 0.000 1.143 149 K HN 0.583 nan 8.250 nan 0.000 0.437 150 G N 1.730 109.618 108.800 -1.520 0.000 2.547 150 G HA2 0.134 4.094 3.960 0.000 0.000 0.291 150 G HA3 0.134 4.094 3.960 0.000 0.000 0.291 150 G C 0.160 174.868 174.900 -0.320 0.000 1.211 150 G CA -0.891 43.751 45.100 -0.764 0.000 0.950 150 G HN 0.624 nan 8.290 nan 0.000 0.504 151 K N -0.269 120.076 120.400 -0.093 0.000 2.360 151 K HA 0.021 4.341 4.320 0.000 0.000 0.201 151 K C 1.653 178.199 176.600 -0.089 0.000 1.046 151 K CA 0.826 57.073 56.287 -0.066 0.000 0.945 151 K CB 0.009 32.517 32.500 0.014 0.000 0.750 151 K HN 0.931 nan 8.250 nan 0.000 0.464 152 G N 2.146 110.900 108.800 -0.076 0.000 2.137 152 G HA2 -0.288 3.672 3.960 0.000 0.000 0.237 152 G HA3 -0.288 3.672 3.960 0.000 0.000 0.237 152 G C 0.349 175.251 174.900 0.003 0.000 1.002 152 G CA 0.629 45.610 45.100 -0.198 0.000 0.702 152 G HN 0.464 nan 8.290 nan 0.000 0.515 153 T N -3.087 111.538 114.554 0.119 0.000 2.891 153 T HA 0.498 4.848 4.350 0.000 0.000 0.294 153 T C 1.207 175.946 174.700 0.065 0.000 1.065 153 T CA 0.420 62.565 62.100 0.075 0.000 0.936 153 T CB 0.908 69.820 68.868 0.073 0.000 1.415 153 T HN -0.028 nan 8.240 nan 0.000 0.572 154 N N -1.061 117.559 118.700 -0.133 0.000 2.446 154 N HA 0.198 4.938 4.740 0.000 0.000 0.179 154 N C -0.576 174.468 175.510 -0.776 0.000 1.054 154 N CA 0.162 52.952 53.050 -0.433 0.000 0.905 154 N CB -0.269 37.834 38.487 -0.641 0.000 0.973 154 N HN 0.610 nan 8.380 nan 0.000 0.448 155 F N 0.260 120.160 119.950 -0.083 0.000 2.564 155 F HA 0.320 4.847 4.527 0.000 0.000 0.329 155 F C -0.680 175.073 175.800 -0.078 0.000 1.458 155 F CA -1.093 56.616 58.000 -0.485 0.000 1.117 155 F CB 0.561 39.069 39.000 -0.819 0.000 1.383 155 F HN -0.302 nan 8.300 nan 0.000 0.571 156 D N 1.773 122.346 120.400 0.288 0.000 2.313 156 D HA 0.215 4.855 4.640 0.000 0.000 0.239 156 D C 0.103 176.686 176.300 0.473 0.000 1.142 156 D CA -0.012 54.228 54.000 0.401 0.000 0.847 156 D CB 2.397 43.492 40.800 0.491 0.000 1.082 156 D HN -0.012 nan 8.370 nan 0.000 0.480 157 V N 3.722 123.886 119.914 0.416 0.000 2.529 157 V HA -0.047 4.073 4.120 0.000 0.000 0.292 157 V C 0.729 176.867 176.094 0.073 0.000 1.028 157 V CA -0.471 61.972 62.300 0.237 0.000 1.074 157 V CB 0.571 32.500 31.823 0.176 0.000 0.958 157 V HN 0.347 nan 8.190 nan 0.000 0.481 158 L N 9.252 130.396 121.223 -0.132 0.000 2.467 158 L HA 0.378 4.718 4.340 0.000 0.000 0.270 158 L C -1.618 174.959 176.870 -0.488 0.000 1.205 158 L CA -1.495 53.047 54.840 -0.498 0.000 0.828 158 L CB 0.374 42.200 42.059 -0.388 0.000 1.101 158 L HN 0.478 nan 8.230 nan 0.000 0.479 159 P HA 0.151 nan 4.420 nan 0.000 0.281 159 P C -0.871 176.205 177.300 -0.374 0.000 1.264 159 P CA -0.872 61.871 63.100 -0.595 0.000 0.824 159 P CB 1.178 32.552 31.700 -0.544 0.000 1.092 160 L N 1.956 122.966 121.223 -0.354 0.000 2.462 160 L HA 0.213 4.553 4.340 0.000 0.000 0.272 160 L C -0.269 176.749 176.870 0.247 0.000 1.166 160 L CA 0.312 55.167 54.840 0.025 0.000 0.880 160 L CB -0.760 41.381 42.059 0.137 0.000 1.142 160 L HN 0.181 nan 8.230 nan 0.000 0.473 161 I N 7.460 128.178 120.570 0.247 0.000 2.328 161 I HA 0.329 4.499 4.170 0.000 0.000 0.287 161 I C -0.758 175.653 176.117 0.489 0.000 1.012 161 I CA -0.631 60.816 61.300 0.246 0.000 1.195 161 I CB 0.482 38.535 38.000 0.090 0.000 1.350 161 I HN 0.690 nan 8.210 nan 0.000 0.464 162 Y N 3.923 124.425 120.300 0.335 0.000 2.669 162 Y HA 0.739 5.289 4.550 0.000 0.000 0.335 162 Y C -0.966 175.098 175.900 0.272 0.000 1.116 162 Y CA -1.209 57.083 58.100 0.321 0.000 1.081 162 Y CB 1.468 40.028 38.460 0.166 0.000 1.297 162 Y HN 0.486 nan 8.280 nan 0.000 0.484 163 Q N 2.275 122.226 119.800 0.251 0.000 2.280 163 Q HA 0.404 4.744 4.340 0.000 0.000 0.259 163 Q C -2.205 173.801 176.000 0.010 0.000 0.964 163 Q CA -0.723 55.151 55.803 0.119 0.000 0.844 163 Q CB 1.797 30.697 28.738 0.270 0.000 1.334 163 Q HN 0.800 nan 8.270 nan 0.000 0.423 164 L N 3.811 125.031 121.223 -0.006 0.000 2.439 164 L HA 0.576 4.916 4.340 0.000 0.000 0.259 164 L C -2.053 174.796 176.870 -0.035 0.000 1.129 164 L CA -1.879 52.919 54.840 -0.071 0.000 0.803 164 L CB 0.413 42.445 42.059 -0.046 0.000 1.161 164 L HN 0.634 nan 8.230 nan 0.000 0.462 165 P HA 0.111 nan 4.420 nan 0.000 0.268 165 P C -0.154 177.142 177.300 -0.008 0.000 1.204 165 P CA 0.244 63.332 63.100 -0.020 0.000 0.768 165 P CB 0.178 31.866 31.700 -0.021 0.000 0.842 166 N N -0.422 118.277 118.700 -0.001 0.000 2.741 166 N HA -0.194 4.546 4.740 0.000 0.000 0.250 166 N C -0.396 175.115 175.510 0.003 0.000 1.115 166 N CA 0.608 53.659 53.050 0.002 0.000 0.724 166 N CB -0.712 37.776 38.487 0.001 0.000 1.090 166 N HN 0.602 nan 8.380 nan 0.000 0.558 167 E N -0.512 119.690 120.200 0.003 0.000 2.429 167 E HA 0.408 4.758 4.350 0.000 0.000 0.276 167 E C -0.577 176.021 176.600 -0.002 0.000 0.953 167 E CA -0.792 55.608 56.400 0.001 0.000 0.787 167 E CB 1.498 31.200 29.700 0.004 0.000 1.307 167 E HN 0.208 nan 8.360 nan 0.000 0.458 168 S N -0.377 115.315 115.700 -0.014 0.000 2.632 168 S HA 0.369 4.839 4.470 0.000 0.000 0.267 168 S C 0.284 174.846 174.600 -0.063 0.000 1.276 168 S CA -0.919 57.265 58.200 -0.025 0.000 0.998 168 S CB 0.888 64.074 63.200 -0.023 0.000 0.953 168 S HN 0.254 nan 8.310 nan 0.000 0.547 169 V N 2.162 122.024 119.914 -0.087 0.000 2.655 169 V HA 0.268 4.388 4.120 0.000 0.000 0.300 169 V C 0.405 176.371 176.094 -0.213 0.000 1.044 169 V CA 0.228 62.423 62.300 -0.175 0.000 1.095 169 V CB 0.104 31.747 31.823 -0.300 0.000 0.952 169 V HN 0.858 nan 8.190 nan 0.000 0.485 170 K N 3.933 124.090 120.400 -0.405 0.000 2.466 170 K HA 0.756 5.076 4.320 0.000 0.000 0.260 170 K C -1.153 175.200 176.600 -0.412 0.000 1.011 170 K CA -0.628 55.412 56.287 -0.413 0.000 0.871 170 K CB 2.598 34.784 32.500 -0.524 0.000 1.404 170 K HN 0.555 nan 8.250 nan 0.000 0.450 171 F N -0.864 118.952 119.950 -0.223 0.000 2.576 171 F HA 0.615 5.142 4.527 0.000 0.000 0.313 171 F C -1.534 174.376 175.800 0.184 0.000 1.078 171 F CA -1.099 56.873 58.000 -0.046 0.000 0.921 171 F CB 1.145 40.099 39.000 -0.078 0.000 1.232 171 F HN 0.500 nan 8.300 nan 0.000 0.459 172 Y N 1.686 122.108 120.300 0.204 0.000 2.373 172 Y HA 0.486 5.036 4.550 0.000 0.000 0.336 172 Y C -1.091 174.753 175.900 -0.093 0.000 0.979 172 Y CA -0.697 57.426 58.100 0.039 0.000 1.080 172 Y CB 1.727 40.252 38.460 0.108 0.000 1.190 172 Y HN 0.806 nan 8.280 nan 0.000 0.446 173 E N 5.304 125.081 120.200 -0.704 0.000 2.227 173 E HA 0.150 4.500 4.350 0.000 0.000 0.282 173 E C -1.408 174.699 176.600 -0.822 0.000 1.015 173 E CA -0.675 55.383 56.400 -0.570 0.000 0.823 173 E CB 1.046 30.692 29.700 -0.091 0.000 1.081 173 E HN 0.522 nan 8.360 nan 0.000 0.396 174 Y N 2.918 123.040 120.300 -0.296 0.000 2.336 174 Y HA 0.164 4.714 4.550 0.000 0.000 0.331 174 Y C -1.621 174.227 175.900 -0.087 0.000 1.211 174 Y CA -2.592 55.414 58.100 -0.157 0.000 1.346 174 Y CB -0.239 38.193 38.460 -0.048 0.000 1.271 174 Y HN 0.371 nan 8.280 nan 0.000 0.538 175 P HA 0.076 nan 4.420 nan 0.000 0.275 175 P C 0.275 177.631 177.300 0.093 0.000 1.227 175 P CA -0.172 62.978 63.100 0.084 0.000 0.781 175 P CB 1.182 32.930 31.700 0.080 0.000 0.906 176 T N 0.516 115.118 114.554 0.081 0.000 2.849 176 T HA -0.158 4.192 4.350 0.000 0.000 0.270 176 T C 1.806 176.533 174.700 0.044 0.000 1.066 176 T CA 2.077 64.221 62.100 0.074 0.000 1.130 176 T CB -0.690 68.222 68.868 0.072 0.000 0.864 176 T HN 0.623 nan 8.240 nan 0.000 0.481 177 S N 1.643 117.366 115.700 0.037 0.000 2.419 177 S HA -0.017 4.453 4.470 0.000 0.000 0.233 177 S C 1.908 176.509 174.600 0.002 0.000 1.016 177 S CA 0.584 58.795 58.200 0.019 0.000 0.974 177 S CB -0.593 62.619 63.200 0.020 0.000 0.786 177 S HN 0.370 nan 8.310 nan 0.000 0.492 178 L N 1.059 122.285 121.223 0.004 0.000 2.217 178 L HA 0.306 4.646 4.340 0.000 0.000 0.211 178 L C 0.199 177.019 176.870 -0.083 0.000 1.107 178 L CA 1.035 55.854 54.840 -0.036 0.000 0.783 178 L CB -0.256 41.787 42.059 -0.026 0.000 0.919 178 L HN 0.229 nan 8.230 nan 0.000 0.442 179 I N 1.745 122.276 120.570 -0.065 0.000 2.297 179 I HA 0.166 4.336 4.170 0.000 0.000 0.291 179 I C 0.226 176.320 176.117 -0.039 0.000 1.033 179 I CA -0.192 61.057 61.300 -0.084 0.000 1.253 179 I CB 0.420 38.378 38.000 -0.070 0.000 1.396 179 I HN 0.182 nan 8.210 nan 0.000 0.476 180 K N 6.736 127.110 120.400 -0.044 0.000 2.276 180 K HA 0.333 4.654 4.320 0.000 0.000 0.283 180 K C -0.352 176.230 176.600 -0.030 0.000 1.044 180 K CA -0.221 56.042 56.287 -0.039 0.000 0.944 180 K CB 1.081 33.551 32.500 -0.050 0.000 1.012 180 K HN 0.574 nan 8.250 nan 0.000 0.472 181 E N 2.169 122.338 120.200 -0.051 0.000 2.299 181 E HA 0.351 4.701 4.350 0.000 0.000 0.265 181 E C -1.341 175.164 176.600 -0.158 0.000 0.911 181 E CA -1.205 55.158 56.400 -0.062 0.000 0.789 181 E CB 2.488 32.185 29.700 -0.005 0.000 1.246 181 E HN 0.221 nan 8.360 nan 0.000 0.427 182 V N 3.043 122.825 119.914 -0.220 0.000 2.376 182 V HA 0.279 4.399 4.120 0.000 0.000 0.287 182 V C -2.419 173.581 176.094 -0.156 0.000 1.015 182 V CA -2.028 60.089 62.300 -0.304 0.000 0.834 182 V CB 1.232 32.607 31.823 -0.747 0.000 1.001 182 V HN 0.509 nan 8.190 nan 0.000 0.428 183 P HA 0.223 nan 4.420 nan 0.000 0.271 183 P C -0.625 176.665 177.300 -0.017 0.000 1.216 183 P CA -0.122 62.936 63.100 -0.070 0.000 0.776 183 P CB 0.497 32.165 31.700 -0.053 0.000 0.881 184 I N 3.436 124.020 120.570 0.022 0.000 2.353 184 I HA 0.333 4.503 4.170 0.000 0.000 0.293 184 I C 0.901 177.072 176.117 0.089 0.000 0.992 184 I CA -0.464 60.891 61.300 0.091 0.000 1.268 184 I CB 0.489 38.575 38.000 0.144 0.000 1.387 184 I HN 0.548 nan 8.210 nan 0.000 0.478 185 E N 5.115 125.388 120.200 0.121 0.000 2.413 185 E HA 0.454 4.805 4.350 0.000 0.000 0.277 185 E C -1.295 175.439 176.600 0.223 0.000 0.958 185 E CA -0.852 55.642 56.400 0.156 0.000 0.779 185 E CB 2.596 32.358 29.700 0.103 0.000 1.278 185 E HN 0.457 nan 8.360 nan 0.000 0.456 186 H N 2.028 121.221 119.070 0.205 0.000 2.727 186 H HA 0.173 4.730 4.556 0.000 0.000 0.330 186 H C -0.052 175.353 175.328 0.128 0.000 0.986 186 H CA -0.833 55.364 56.048 0.248 0.000 1.251 186 H CB 1.161 31.187 29.762 0.441 0.000 1.493 186 H HN 0.718 nan 8.280 nan 0.000 0.515 187 N N 3.240 122.066 118.700 0.210 0.000 2.666 187 N HA -0.110 4.630 4.740 0.000 0.000 0.194 187 N C 0.219 175.779 175.510 0.083 0.000 1.220 187 N CA 0.736 53.819 53.050 0.054 0.000 0.928 187 N CB -0.138 38.277 38.487 -0.119 0.000 0.997 187 N HN 0.710 nan 8.380 nan 0.000 0.447 188 H N -2.298 116.901 119.070 0.216 0.000 3.535 188 H HA 0.192 4.748 4.556 0.000 0.000 0.260 188 H C -0.629 174.284 175.328 -0.691 0.000 1.173 188 H CA -0.298 55.567 56.048 -0.306 0.000 1.168 188 H CB 0.572 30.037 29.762 -0.495 0.000 1.568 188 H HN 0.083 nan 8.280 nan 0.000 0.602 189 Y N 0.286 120.607 120.300 0.036 0.000 2.592 189 Y HA 0.237 4.787 4.550 0.000 0.000 0.354 189 Y C -2.120 173.840 175.900 0.100 0.000 1.063 189 Y CA -3.029 55.080 58.100 0.015 0.000 1.205 189 Y CB 0.955 39.414 38.460 -0.001 0.000 1.106 189 Y HN 0.033 nan 8.280 nan 0.000 0.649 190 P HA -0.259 nan 4.420 nan 0.000 0.218 190 P C 1.035 178.401 177.300 0.112 0.000 1.152 190 P CA 1.940 65.115 63.100 0.125 0.000 0.857 190 P CB 0.365 32.112 31.700 0.078 0.000 0.787 191 K N -1.338 119.126 120.400 0.107 0.000 2.360 191 K HA -0.097 4.223 4.320 0.000 0.000 0.201 191 K C 1.855 178.470 176.600 0.024 0.000 1.046 191 K CA 0.576 56.891 56.287 0.047 0.000 0.945 191 K CB -0.598 31.910 32.500 0.013 0.000 0.750 191 K HN 0.127 nan 8.250 nan 0.000 0.464 192 L N 1.289 122.562 121.223 0.083 0.000 2.056 192 L HA -0.113 4.227 4.340 0.000 0.000 0.207 192 L C 2.289 179.184 176.870 0.041 0.000 1.078 192 L CA 1.618 56.488 54.840 0.050 0.000 0.749 192 L CB -0.352 41.843 42.059 0.228 0.000 0.901 192 L HN -0.068 nan 8.230 nan 0.000 0.433 193 R N 0.111 120.656 120.500 0.075 0.000 2.105 193 R HA -0.179 4.161 4.340 0.000 0.000 0.239 193 R C 2.007 178.319 176.300 0.021 0.000 1.135 193 R CA 1.356 57.486 56.100 0.049 0.000 0.967 193 R CB -0.383 29.951 30.300 0.057 0.000 0.861 193 R HN 0.170 nan 8.270 nan 0.000 0.442 194 K N 0.041 120.450 120.400 0.016 0.000 2.360 194 K HA -0.023 4.297 4.320 0.000 0.000 0.201 194 K C 1.481 178.077 176.600 -0.007 0.000 1.046 194 K CA 0.850 57.139 56.287 0.004 0.000 0.940 194 K CB -0.132 32.368 32.500 -0.001 0.000 0.748 194 K HN 0.268 nan 8.250 nan 0.000 0.465 195 L N 0.246 121.456 121.223 -0.022 0.000 2.492 195 L HA 0.008 4.348 4.340 0.000 0.000 0.223 195 L C -0.197 176.679 176.870 0.009 0.000 1.132 195 L CA -0.017 54.805 54.840 -0.031 0.000 0.850 195 L CB -0.406 41.603 42.059 -0.083 0.000 0.966 195 L HN 0.299 nan 8.230 nan 0.000 0.454 196 N N 1.179 119.887 118.700 0.014 0.000 2.738 196 N HA -0.159 4.581 4.740 0.000 0.000 0.249 196 N C -0.404 175.146 175.510 0.066 0.000 1.047 196 N CA 0.706 53.780 53.050 0.040 0.000 0.707 196 N CB -1.506 37.025 38.487 0.074 0.000 0.937 196 N HN 0.302 nan 8.380 nan 0.000 0.545 197 L N -0.085 121.118 121.223 -0.034 0.000 2.416 197 L HA 0.526 4.867 4.340 0.000 0.000 0.262 197 L C 0.901 177.609 176.870 -0.271 0.000 1.093 197 L CA -0.293 54.462 54.840 -0.142 0.000 0.801 197 L CB 1.143 43.014 42.059 -0.315 0.000 1.191 197 L HN 0.265 nan 8.230 nan 0.000 0.459 198 K N 0.109 120.228 120.400 -0.468 0.000 2.711 198 K HA 0.375 4.695 4.320 0.000 0.000 0.294 198 K C -2.242 174.348 176.600 -0.016 0.000 1.037 198 K CA -1.057 55.071 56.287 -0.265 0.000 0.858 198 K CB 1.736 33.990 32.500 -0.411 0.000 1.521 198 K HN 0.618 nan 8.250 nan 0.000 0.386 199 W N 2.202 123.442 121.300 -0.099 0.000 3.213 199 W HA 0.355 5.015 4.660 0.000 0.000 0.318 199 W C -1.150 175.379 176.519 0.017 0.000 1.248 199 W CA -0.810 56.538 57.345 0.005 0.000 1.187 199 W CB 1.607 30.944 29.460 -0.205 0.000 1.403 199 W HN 0.701 nan 8.180 nan 0.000 0.556 200 Y N 1.298 121.369 120.300 -0.383 0.000 2.357 200 Y HA 0.499 5.049 4.550 0.000 0.000 0.340 200 Y C 0.805 176.800 175.900 0.159 0.000 1.260 200 Y CA 0.356 58.342 58.100 -0.190 0.000 1.425 200 Y CB 0.086 38.303 38.460 -0.405 0.000 1.326 200 Y HN 0.350 nan 8.280 nan 0.000 0.580 201 A N 1.705 124.687 122.820 0.270 0.000 1.874 201 A HA 0.165 4.485 4.320 0.000 0.000 0.214 201 A C 0.482 178.319 177.584 0.421 0.000 1.189 201 A CA 0.934 53.167 52.037 0.325 0.000 0.615 201 A CB -0.654 18.416 19.000 0.117 0.000 0.830 201 A HN 0.542 nan 8.150 nan 0.000 0.443 202 V N 2.198 122.300 119.914 0.313 0.000 2.350 202 V HA 0.330 4.450 4.120 0.000 0.000 0.276 202 V C -2.590 173.590 176.094 0.143 0.000 1.028 202 V CA -1.792 60.600 62.300 0.153 0.000 0.860 202 V CB 1.325 33.165 31.823 0.027 0.000 0.990 202 V HN 0.324 nan 8.190 nan 0.000 0.453 203 P HA 0.430 nan 4.420 nan 0.000 0.283 203 P C -0.690 176.464 177.300 -0.243 0.000 1.412 203 P CA -0.093 62.918 63.100 -0.148 0.000 0.912 203 P CB 0.676 31.954 31.700 -0.703 0.000 1.132 204 I N 5.066 125.488 120.570 -0.246 0.000 2.388 204 I HA 0.319 4.489 4.170 0.000 0.000 0.281 204 I C 0.921 176.777 176.117 -0.435 0.000 1.046 204 I CA -0.942 60.134 61.300 -0.373 0.000 1.187 204 I CB 0.940 38.698 38.000 -0.404 0.000 1.351 204 I HN 0.115 nan 8.210 nan 0.000 0.472 205 I N 5.370 125.528 120.570 -0.686 0.000 2.598 205 I HA -0.027 4.143 4.170 0.000 0.000 0.284 205 I C 0.946 176.716 176.117 -0.578 0.000 1.140 205 I CA 0.625 61.509 61.300 -0.692 0.000 1.420 205 I CB 0.714 38.073 38.000 -1.069 0.000 1.387 205 I HN 0.696 nan 8.210 nan 0.000 0.553 206 S N 3.263 118.807 115.700 -0.260 0.000 2.902 206 S HA 0.161 4.631 4.470 0.000 0.000 0.250 206 S C 0.117 174.711 174.600 -0.009 0.000 1.046 206 S CA -0.666 57.471 58.200 -0.104 0.000 1.069 206 S CB -0.289 62.874 63.200 -0.062 0.000 0.967 206 S HN 0.805 nan 8.310 nan 0.000 0.530 207 N N 0.753 119.460 118.700 0.011 0.000 2.387 207 N HA 0.340 5.080 4.740 0.000 0.000 0.259 207 N C -0.508 175.098 175.510 0.161 0.000 1.369 207 N CA -0.329 52.766 53.050 0.075 0.000 0.867 207 N CB -0.016 38.509 38.487 0.063 0.000 1.341 207 N HN 0.398 nan 8.380 nan 0.000 0.495 208 M N -0.308 119.421 119.600 0.214 0.000 2.716 208 M HA 0.398 4.878 4.480 0.000 0.000 0.307 208 M C -1.205 175.298 176.300 0.338 0.000 1.223 208 M CA -0.687 54.800 55.300 0.311 0.000 0.871 208 M CB 1.906 34.731 32.600 0.375 0.000 1.739 208 M HN -0.132 nan 8.290 nan 0.000 0.475 209 D N 2.322 122.927 120.400 0.342 0.000 2.193 209 D HA 0.414 5.055 4.640 0.000 0.000 0.244 209 D C -1.247 175.264 176.300 0.352 0.000 1.064 209 D CA -0.414 53.771 54.000 0.309 0.000 0.845 209 D CB 2.136 43.070 40.800 0.223 0.000 1.148 209 D HN 0.230 nan 8.370 nan 0.000 0.464 210 L N 2.355 123.749 121.223 0.285 0.000 2.275 210 L HA 0.327 4.667 4.340 0.000 0.000 0.288 210 L C -0.534 176.404 176.870 0.114 0.000 1.046 210 L CA -0.091 54.789 54.840 0.066 0.000 0.805 210 L CB 0.541 42.624 42.059 0.040 0.000 1.193 210 L HN 0.146 nan 8.230 nan 0.000 0.426 211 K N 6.940 127.354 120.400 0.023 0.000 2.413 211 K HA 0.577 4.897 4.320 0.000 0.000 0.257 211 K C -1.307 175.246 176.600 -0.079 0.000 0.946 211 K CA -0.351 55.959 56.287 0.038 0.000 0.823 211 K CB 1.679 34.206 32.500 0.044 0.000 1.109 211 K HN 0.573 nan 8.250 nan 0.000 0.427 212 I N 1.635 122.152 120.570 -0.088 0.000 2.439 212 I HA 0.215 4.385 4.170 0.000 0.000 0.283 212 I C 0.718 176.672 176.117 -0.271 0.000 1.023 212 I CA -0.635 60.435 61.300 -0.383 0.000 1.100 212 I CB 1.810 39.424 38.000 -0.643 0.000 1.238 212 I HN 0.878 nan 8.210 nan 0.000 0.445 213 G N 4.451 113.076 108.800 -0.293 0.000 2.393 213 G HA2 -0.090 3.870 3.960 0.000 0.000 0.299 213 G HA3 -0.090 3.870 3.960 0.000 0.000 0.299 213 G C 1.011 176.029 174.900 0.197 0.000 0.990 213 G CA 0.855 45.998 45.100 0.072 0.000 1.118 213 G HN 1.425 nan 8.290 nan 0.000 0.513 214 G N -1.273 107.564 108.800 0.062 0.000 2.358 214 G HA2 -0.233 3.727 3.960 0.000 0.000 0.224 214 G HA3 -0.233 3.727 3.960 0.000 0.000 0.224 214 G C 0.468 175.363 174.900 -0.007 0.000 1.073 214 G CA 0.217 45.334 45.100 0.029 0.000 0.635 214 G HN 1.122 nan 8.290 nan 0.000 0.509 215 I N 2.022 122.604 120.570 0.019 0.000 2.529 215 I HA 0.449 4.619 4.170 0.000 0.000 0.284 215 I C 0.675 176.692 176.117 -0.168 0.000 1.082 215 I CA -0.598 60.617 61.300 -0.142 0.000 1.406 215 I CB 1.161 39.027 38.000 -0.223 0.000 1.405 215 I HN 0.005 nan 8.210 nan 0.000 0.548 216 V N 7.885 127.644 119.914 -0.258 0.000 2.378 216 V HA 0.265 4.385 4.120 0.000 0.000 0.288 216 V C -0.756 175.201 176.094 -0.229 0.000 1.016 216 V CA -0.688 61.517 62.300 -0.158 0.000 0.840 216 V CB 0.992 32.746 31.823 -0.114 0.000 0.994 216 V HN 0.407 nan 8.190 nan 0.000 0.431 217 Y N 7.038 127.348 120.300 0.016 0.000 2.504 217 Y HA 0.328 4.878 4.550 0.000 0.000 0.339 217 Y C -1.202 174.753 175.900 0.092 0.000 0.974 217 Y CA -2.197 55.937 58.100 0.057 0.000 1.232 217 Y CB 1.363 39.861 38.460 0.063 0.000 1.108 217 Y HN 0.492 nan 8.280 nan 0.000 0.509 218 P HA -0.056 nan 4.420 nan 0.000 0.226 218 P C -0.169 177.232 177.300 0.169 0.000 1.153 218 P CA 0.836 64.016 63.100 0.134 0.000 0.777 218 P CB 0.512 32.242 31.700 0.051 0.000 0.794 219 T N 0.441 115.142 114.554 0.245 0.000 2.930 219 T HA 0.584 4.934 4.350 0.000 0.000 0.313 219 T C -0.428 174.541 174.700 0.449 0.000 1.019 219 T CA -0.311 61.963 62.100 0.291 0.000 1.004 219 T CB 1.408 70.401 68.868 0.208 0.000 0.987 219 T HN -0.036 nan 8.240 nan 0.000 0.456 220 A N 4.756 127.820 122.820 0.406 0.000 3.411 220 A HA 0.511 4.831 4.320 0.000 0.000 0.238 220 A C -2.954 174.875 177.584 0.408 0.000 1.140 220 A CA -1.126 51.142 52.037 0.384 0.000 0.980 220 A CB 0.353 19.532 19.000 0.298 0.000 1.371 220 A HN 0.485 nan 8.150 nan 0.000 0.700 221 P HA 0.299 nan 4.420 nan 0.000 0.263 221 P C -0.642 176.814 177.300 0.259 0.000 1.175 221 P CA 0.795 63.977 63.100 0.137 0.000 0.761 221 P CB 0.016 31.738 31.700 0.038 0.000 0.794 222 F N 0.370 120.309 119.950 -0.018 0.000 2.613 222 F HA 0.695 5.222 4.527 0.000 0.000 0.314 222 F C -0.574 175.132 175.800 -0.157 0.000 1.075 222 F CA -1.146 56.826 58.000 -0.046 0.000 0.945 222 F CB 1.777 40.634 39.000 -0.239 0.000 1.310 222 F HN 0.369 nan 8.300 nan 0.000 0.467 223 N N -0.103 118.622 118.700 0.042 0.000 2.610 223 N HA 0.750 5.490 4.740 0.000 0.000 0.264 223 N C -1.283 174.090 175.510 -0.228 0.000 1.348 223 N CA -0.430 52.538 53.050 -0.137 0.000 0.819 223 N CB 1.946 40.394 38.487 -0.066 0.000 1.521 223 N HN 1.095 nan 8.380 nan 0.000 0.497 224 G N -0.952 107.652 108.800 -0.326 0.000 3.107 224 G HA2 0.676 4.636 3.960 0.000 0.000 0.233 224 G HA3 0.676 4.636 3.960 0.000 0.000 0.233 224 G C -1.939 172.787 174.900 -0.289 0.000 1.168 224 G CA -0.737 44.066 45.100 -0.495 0.000 0.801 224 G HN 0.703 nan 8.290 nan 0.000 0.605 225 W N -1.474 119.709 121.300 -0.196 0.000 2.882 225 W HA 0.821 5.481 4.660 0.000 0.000 0.345 225 W C -1.359 175.044 176.519 -0.194 0.000 1.125 225 W CA -2.073 55.168 57.345 -0.173 0.000 1.167 225 W CB 0.391 29.789 29.460 -0.103 0.000 1.431 225 W HN 0.445 nan 8.180 nan 0.000 0.543 226 Y N 2.361 122.743 120.300 0.137 0.000 2.385 226 Y HA 0.279 4.829 4.550 0.000 0.000 0.346 226 Y C 0.823 176.715 175.900 -0.013 0.000 1.270 226 Y CA -0.485 57.587 58.100 -0.047 0.000 1.472 226 Y CB 0.738 39.059 38.460 -0.232 0.000 1.354 226 Y HN 0.270 nan 8.280 nan 0.000 0.611 227 M N 3.207 122.900 119.600 0.154 0.000 2.190 227 M HA 0.214 4.694 4.480 0.000 0.000 0.312 227 M C 0.557 176.836 176.300 -0.036 0.000 0.990 227 M CA -0.814 54.538 55.300 0.086 0.000 0.927 227 M CB 1.343 33.991 32.600 0.080 0.000 1.571 227 M HN 0.673 nan 8.290 nan 0.000 0.427 228 V N 2.619 122.495 119.914 -0.064 0.000 2.257 228 V HA -0.340 3.780 4.120 0.000 0.000 0.257 228 V C 1.892 177.846 176.094 -0.232 0.000 1.077 228 V CA 3.105 65.303 62.300 -0.170 0.000 1.063 228 V CB -2.746 29.051 31.823 -0.042 0.000 0.664 228 V HN 0.948 nan 8.190 nan 0.000 0.450 229 T N -1.838 112.609 114.554 -0.177 0.000 2.946 229 T HA -0.208 4.142 4.350 0.000 0.000 0.271 229 T C 1.582 176.132 174.700 -0.249 0.000 1.104 229 T CA 1.741 63.714 62.100 -0.212 0.000 1.114 229 T CB -0.670 68.086 68.868 -0.186 0.000 0.867 229 T HN 0.751 nan 8.240 nan 0.000 0.513 230 E N 0.782 120.831 120.200 -0.252 0.000 2.072 230 E HA -0.005 4.345 4.350 0.000 0.000 0.191 230 E C 2.073 178.344 176.600 -0.549 0.000 0.985 230 E CA 1.343 57.576 56.400 -0.278 0.000 0.801 230 E CB -0.207 29.437 29.700 -0.092 0.000 0.750 230 E HN 0.601 nan 8.360 nan 0.000 0.452 231 I N 0.231 120.330 120.570 -0.784 0.000 2.385 231 I HA -0.029 4.141 4.170 0.000 0.000 0.244 231 I C 2.552 178.131 176.117 -0.897 0.000 1.089 231 I CA 0.859 61.427 61.300 -1.220 0.000 1.410 231 I CB -0.407 36.760 38.000 -1.388 0.000 1.117 231 I HN 0.084 nan 8.210 nan 0.000 0.429 232 G N 0.359 108.861 108.800 -0.498 0.000 2.471 232 G HA2 -0.073 3.887 3.960 0.000 0.000 0.219 232 G HA3 -0.073 3.887 3.960 0.000 0.000 0.219 232 G C 1.467 176.303 174.900 -0.107 0.000 1.125 232 G CA 0.926 45.917 45.100 -0.182 0.000 0.775 232 G HN 0.247 nan 8.290 nan 0.000 0.548 233 V N -0.376 119.423 119.914 -0.191 0.000 2.840 233 V HA 0.137 4.257 4.120 0.000 0.000 0.234 233 V C 2.584 178.582 176.094 -0.161 0.000 1.159 233 V CA 0.425 62.642 62.300 -0.138 0.000 1.194 233 V CB -0.075 31.660 31.823 -0.147 0.000 0.971 233 V HN 0.069 nan 8.190 nan 0.000 0.494 234 R N 1.181 121.548 120.500 -0.222 0.000 2.052 234 R HA 0.056 4.397 4.340 0.000 0.000 0.226 234 R C 1.945 178.103 176.300 -0.236 0.000 1.145 234 R CA 1.555 57.521 56.100 -0.222 0.000 0.952 234 R CB -1.320 28.858 30.300 -0.202 0.000 0.847 234 R HN 0.589 nan 8.270 nan 0.000 0.431 235 N N 0.134 118.612 118.700 -0.370 0.000 2.043 235 N HA -0.145 4.595 4.740 0.000 0.000 0.193 235 N C 1.569 177.007 175.510 -0.120 0.000 1.037 235 N CA 1.270 54.071 53.050 -0.416 0.000 0.851 235 N CB -0.178 37.592 38.487 -1.195 0.000 1.027 235 N HN 0.037 nan 8.380 nan 0.000 0.422 236 F N 0.404 120.199 119.950 -0.258 0.000 2.387 236 F HA 0.145 4.672 4.527 0.000 0.000 0.294 236 F C 1.920 177.694 175.800 -0.044 0.000 1.093 236 F CA 0.237 58.166 58.000 -0.118 0.000 1.420 236 F CB -0.066 38.838 39.000 -0.160 0.000 1.086 236 F HN 0.019 nan 8.300 nan 0.000 0.531 237 I N -1.252 119.370 120.570 0.087 0.000 3.526 237 I HA 0.033 4.203 4.170 0.000 0.000 0.294 237 I C 0.030 176.100 176.117 -0.079 0.000 1.229 237 I CA 0.247 61.556 61.300 0.014 0.000 1.408 237 I CB -0.925 37.077 38.000 0.004 0.000 1.127 237 I HN -0.181 nan 8.210 nan 0.000 0.439 238 D N 3.351 123.638 120.400 -0.187 0.000 2.533 238 D HA -0.085 4.555 4.640 0.000 0.000 0.236 238 D C 1.298 177.387 176.300 -0.352 0.000 1.137 238 D CA 0.336 54.092 54.000 -0.406 0.000 0.867 238 D CB 0.972 41.276 40.800 -0.826 0.000 1.170 238 D HN 0.338 nan 8.370 nan 0.000 0.474 239 D N 2.262 122.519 120.400 -0.239 0.000 2.221 239 D HA -0.253 4.387 4.640 0.000 0.000 0.204 239 D C 1.356 177.638 176.300 -0.031 0.000 0.982 239 D CA 1.150 55.105 54.000 -0.076 0.000 0.857 239 D CB -0.424 40.388 40.800 0.020 0.000 0.934 239 D HN 0.692 nan 8.370 nan 0.000 0.475 240 Y N -0.753 119.555 120.300 0.014 0.000 2.461 240 Y HA 0.414 4.964 4.550 0.000 0.000 0.277 240 Y C 1.479 177.388 175.900 0.015 0.000 1.182 240 Y CA -0.845 57.259 58.100 0.007 0.000 1.276 240 Y CB -0.054 38.407 38.460 0.003 0.000 1.087 240 Y HN -0.255 nan 8.280 nan 0.000 0.519 241 R N -0.732 119.679 120.500 -0.149 0.000 2.769 241 R HA 0.237 4.577 4.340 0.000 0.000 0.117 241 R C 0.852 177.156 176.300 0.008 0.000 1.152 241 R CA -0.575 55.510 56.100 -0.026 0.000 0.887 241 R CB -1.199 29.083 30.300 -0.030 0.000 1.099 241 R HN 0.194 nan 8.270 nan 0.000 0.398 242 Y N 1.531 121.874 120.300 0.073 0.000 2.497 242 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 242 Y C 0.703 176.620 175.900 0.028 0.000 1.137 242 Y CA 1.038 59.198 58.100 0.099 0.000 1.285 242 Y CB -0.405 38.201 38.460 0.243 0.000 0.991 242 Y HN 0.506 nan 8.280 nan 0.000 0.556 243 N N 0.283 119.052 118.700 0.115 0.000 2.699 243 N HA -0.230 4.511 4.740 0.000 0.000 0.256 243 N C -0.399 175.135 175.510 0.040 0.000 0.993 243 N CA 0.369 53.442 53.050 0.037 0.000 0.759 243 N CB -1.230 37.260 38.487 0.005 0.000 0.906 243 N HN 0.437 nan 8.380 nan 0.000 0.541 244 L N 0.205 121.459 121.223 0.051 0.000 2.629 244 L HA 0.143 4.483 4.340 0.000 0.000 0.230 244 L C 2.181 179.031 176.870 -0.034 0.000 1.151 244 L CA -0.281 54.555 54.840 -0.007 0.000 0.924 244 L CB -0.149 41.872 42.059 -0.063 0.000 1.137 244 L HN 0.445 nan 8.230 nan 0.000 0.457 245 L N 0.258 121.475 121.223 -0.010 0.000 2.021 245 L HA -0.293 4.047 4.340 0.000 0.000 0.215 245 L C 2.368 179.224 176.870 -0.023 0.000 1.074 245 L CA 1.964 56.800 54.840 -0.007 0.000 0.760 245 L CB 0.026 42.087 42.059 0.003 0.000 0.889 245 L HN 0.460 nan 8.230 nan 0.000 0.433 246 E N -0.463 119.721 120.200 -0.027 0.000 2.047 246 E HA -0.251 4.099 4.350 0.000 0.000 0.191 246 E C 2.190 178.750 176.600 -0.066 0.000 0.987 246 E CA 1.307 57.688 56.400 -0.031 0.000 0.799 246 E CB 0.024 29.711 29.700 -0.023 0.000 0.752 246 E HN 0.445 nan 8.360 nan 0.000 0.449 247 K N 0.303 120.652 120.400 -0.084 0.000 2.097 247 K HA -0.117 4.203 4.320 0.000 0.000 0.206 247 K C 2.123 178.595 176.600 -0.213 0.000 1.049 247 K CA 1.053 57.268 56.287 -0.120 0.000 0.933 247 K CB -0.001 32.438 32.500 -0.102 0.000 0.717 247 K HN -0.007 nan 8.250 nan 0.000 0.442 248 V N 1.132 120.890 119.914 -0.260 0.000 2.453 248 V HA -0.198 3.922 4.120 0.000 0.000 0.247 248 V C 2.283 177.981 176.094 -0.660 0.000 1.048 248 V CA 1.874 63.870 62.300 -0.508 0.000 1.049 248 V CB -0.545 31.045 31.823 -0.389 0.000 0.672 248 V HN 0.334 nan 8.190 nan 0.000 0.457 249 A N -0.010 122.663 122.820 -0.246 0.000 1.978 249 A HA -0.255 4.066 4.320 0.000 0.000 0.220 249 A C 1.945 179.448 177.584 -0.135 0.000 1.170 249 A CA 2.068 54.105 52.037 -0.000 0.000 0.636 249 A CB -0.555 18.539 19.000 0.156 0.000 0.810 249 A HN 0.536 nan 8.150 nan 0.000 0.448 250 D N 0.063 120.357 120.400 -0.177 0.000 2.117 250 D HA -0.014 4.626 4.640 0.000 0.000 0.198 250 D C 2.220 178.378 176.300 -0.236 0.000 0.982 250 D CA 1.492 55.399 54.000 -0.155 0.000 0.828 250 D CB -0.475 40.256 40.800 -0.114 0.000 0.967 250 D HN 0.412 nan 8.370 nan 0.000 0.464 251 A N -0.019 122.584 122.820 -0.361 0.000 2.019 251 A HA -0.123 4.197 4.320 0.000 0.000 0.219 251 A C 1.833 179.212 177.584 -0.342 0.000 1.164 251 A CA 0.852 52.681 52.037 -0.347 0.000 0.644 251 A CB -0.899 17.828 19.000 -0.455 0.000 0.805 251 A HN 0.289 nan 8.150 nan 0.000 0.449 252 F N -0.704 118.881 119.950 -0.608 0.000 2.765 252 F HA 0.134 4.662 4.527 0.000 0.000 0.302 252 F C 0.409 175.541 175.800 -1.113 0.000 1.111 252 F CA 0.153 57.372 58.000 -1.302 0.000 1.359 252 F CB -0.050 38.032 39.000 -1.531 0.000 1.097 252 F HN 0.261 nan 8.300 nan 0.000 0.577 253 E N 0.045 119.989 120.200 -0.427 0.000 2.389 253 E HA -0.236 4.114 4.350 0.000 0.000 0.243 253 E C -0.847 175.648 176.600 -0.175 0.000 1.154 253 E CA -0.086 56.176 56.400 -0.231 0.000 0.723 253 E CB -1.825 27.811 29.700 -0.107 0.000 1.261 253 E HN 0.198 nan 8.360 nan 0.000 0.390 254 F N 0.521 120.471 119.950 0.000 0.000 2.413 254 F HA 0.132 4.659 4.527 0.000 0.000 0.359 254 F C 1.531 177.333 175.800 0.004 0.000 1.122 254 F CA -0.785 57.222 58.000 0.012 0.000 1.160 254 F CB 0.868 39.880 39.000 0.020 0.000 1.146 254 F HN -0.055 nan 8.300 nan 0.000 0.514 255 D N 1.003 121.518 120.400 0.192 0.000 2.265 255 D HA -0.133 4.507 4.640 0.000 0.000 0.208 255 D C 0.745 177.096 176.300 0.086 0.000 0.977 255 D CA 1.225 55.287 54.000 0.104 0.000 0.871 255 D CB 0.384 41.232 40.800 0.080 0.000 0.925 255 D HN 0.482 nan 8.370 nan 0.000 0.485 256 T N -1.820 112.794 114.554 0.100 0.000 2.843 256 T HA 0.405 4.755 4.350 0.000 0.000 0.302 256 T C -0.513 174.207 174.700 0.033 0.000 1.232 256 T CA -0.818 61.313 62.100 0.052 0.000 1.009 256 T CB 1.105 69.991 68.868 0.030 0.000 1.254 256 T HN -0.039 nan 8.240 nan 0.000 0.504 257 L N 1.692 122.917 121.223 0.003 0.000 3.184 257 L HA 0.389 4.729 4.340 0.000 0.000 0.283 257 L C 0.679 177.514 176.870 -0.057 0.000 1.218 257 L CA -0.397 54.425 54.840 -0.030 0.000 1.028 257 L CB 0.299 42.351 42.059 -0.011 0.000 1.400 257 L HN 0.488 nan 8.230 nan 0.000 0.591 258 K N 0.927 121.299 120.400 -0.048 0.000 2.524 258 K HA -0.033 4.287 4.320 0.000 0.000 0.279 258 K C 0.661 177.192 176.600 -0.116 0.000 0.993 258 K CA -0.262 55.987 56.287 -0.063 0.000 1.030 258 K CB 0.638 33.114 32.500 -0.040 0.000 0.891 258 K HN 0.077 nan 8.250 nan 0.000 0.488 259 N N 2.355 120.968 118.700 -0.145 0.000 2.192 259 N HA -0.206 4.534 4.740 0.000 0.000 0.188 259 N C 1.099 176.377 175.510 -0.387 0.000 1.013 259 N CA 1.319 54.217 53.050 -0.253 0.000 0.863 259 N CB -0.278 38.082 38.487 -0.212 0.000 0.990 259 N HN 0.554 nan 8.380 nan 0.000 0.430 260 N N 0.079 118.652 118.700 -0.213 0.000 2.205 260 N HA -0.127 4.613 4.740 0.000 0.000 0.186 260 N C 1.659 177.191 175.510 0.037 0.000 1.015 260 N CA 1.221 54.207 53.050 -0.107 0.000 0.862 260 N CB -0.003 38.479 38.487 -0.007 0.000 0.986 260 N HN 0.327 nan 8.380 nan 0.000 0.429 261 S N 0.004 115.699 115.700 -0.008 0.000 2.428 261 S HA -0.087 4.383 4.470 0.000 0.000 0.230 261 S C 0.762 175.479 174.600 0.196 0.000 1.014 261 S CA 0.480 58.727 58.200 0.078 0.000 0.957 261 S CB -0.417 62.774 63.200 -0.015 0.000 0.784 261 S HN 0.403 nan 8.310 nan 0.000 0.499 262 F N 0.869 120.755 119.950 -0.106 0.000 2.953 262 F HA -0.194 4.333 4.527 0.000 0.000 0.292 262 F C 1.094 176.767 175.800 -0.213 0.000 0.747 262 F CA 0.467 58.395 58.000 -0.120 0.000 1.222 262 F CB -2.485 36.460 39.000 -0.091 0.000 1.457 262 F HN 0.232 nan 8.300 nan 0.000 0.383 263 N N 0.516 119.103 118.700 -0.188 0.000 2.270 263 N HA -0.067 4.673 4.740 0.000 0.000 0.181 263 N C 1.825 177.113 175.510 -0.370 0.000 1.016 263 N CA 1.294 54.031 53.050 -0.522 0.000 0.870 263 N CB -0.122 38.012 38.487 -0.588 0.000 0.979 263 N HN 0.497 nan 8.380 nan 0.000 0.431 264 K N 0.698 120.988 120.400 -0.183 0.000 2.063 264 K HA -0.144 4.176 4.320 0.000 0.000 0.208 264 K C 1.148 177.717 176.600 -0.052 0.000 1.048 264 K CA 1.665 57.899 56.287 -0.089 0.000 0.928 264 K CB -0.107 32.341 32.500 -0.086 0.000 0.713 264 K HN 0.264 nan 8.250 nan 0.000 0.442 265 D N -0.154 120.214 120.400 -0.053 0.000 2.144 265 D HA -0.092 4.549 4.640 0.000 0.000 0.200 265 D C 1.924 178.230 176.300 0.010 0.000 0.978 265 D CA 0.929 54.934 54.000 0.008 0.000 0.833 265 D CB 0.064 40.915 40.800 0.084 0.000 0.961 265 D HN 0.113 nan 8.370 nan 0.000 0.470 266 R N 0.656 121.120 120.500 -0.061 0.000 2.075 266 R HA 0.020 4.360 4.340 0.000 0.000 0.232 266 R C 2.332 178.707 176.300 0.124 0.000 1.126 266 R CA 1.070 57.151 56.100 -0.032 0.000 0.963 266 R CB -0.324 29.847 30.300 -0.214 0.000 0.858 266 R HN 0.136 nan 8.270 nan 0.000 0.435 267 A N 1.314 124.248 122.820 0.190 0.000 1.908 267 A HA -0.186 4.135 4.320 0.000 0.000 0.218 267 A C 2.075 179.871 177.584 0.355 0.000 1.181 267 A CA 1.207 53.550 52.037 0.511 0.000 0.627 267 A CB -0.475 18.786 19.000 0.436 0.000 0.818 267 A HN 0.149 nan 8.150 nan 0.000 0.445 268 L N -0.354 120.978 121.223 0.182 0.000 2.017 268 L HA -0.137 4.203 4.340 0.000 0.000 0.208 268 L C 2.604 179.543 176.870 0.115 0.000 1.073 268 L CA 1.745 56.659 54.840 0.124 0.000 0.745 268 L CB -0.581 41.507 42.059 0.048 0.000 0.894 268 L HN 0.213 nan 8.230 nan 0.000 0.432 269 V N -0.575 119.395 119.914 0.094 0.000 2.255 269 V HA -0.270 3.851 4.120 0.000 0.000 0.247 269 V C 2.581 178.759 176.094 0.141 0.000 1.051 269 V CA 1.716 64.068 62.300 0.087 0.000 1.018 269 V CB -0.647 31.220 31.823 0.073 0.000 0.641 269 V HN 0.428 nan 8.190 nan 0.000 0.445 270 E N -0.097 120.173 120.200 0.116 0.000 2.085 270 E HA -0.229 4.121 4.350 0.000 0.000 0.194 270 E C 2.106 178.872 176.600 0.276 0.000 0.994 270 E CA 1.176 57.620 56.400 0.072 0.000 0.801 270 E CB -0.623 28.745 29.700 -0.554 0.000 0.743 270 E HN 0.454 nan 8.360 nan 0.000 0.453 271 L N 1.945 123.401 121.223 0.389 0.000 2.079 271 L HA -0.134 4.206 4.340 0.000 0.000 0.210 271 L C 1.628 178.666 176.870 0.279 0.000 1.081 271 L CA 1.667 56.781 54.840 0.457 0.000 0.752 271 L CB -0.521 41.769 42.059 0.385 0.000 0.896 271 L HN 0.055 nan 8.230 nan 0.000 0.433 272 N N -1.738 117.071 118.700 0.181 0.000 2.331 272 N HA -0.215 4.525 4.740 0.000 0.000 0.180 272 N C 1.789 177.374 175.510 0.125 0.000 1.019 272 N CA 1.270 54.371 53.050 0.085 0.000 0.881 272 N CB -0.139 38.340 38.487 -0.013 0.000 0.972 272 N HN 0.501 nan 8.380 nan 0.000 0.435 273 Y N 1.790 122.125 120.300 0.060 0.000 2.263 273 Y HA -0.049 4.501 4.550 0.000 0.000 0.292 273 Y C 2.331 178.263 175.900 0.053 0.000 1.130 273 Y CA 1.371 59.507 58.100 0.060 0.000 1.179 273 Y CB -0.210 38.282 38.460 0.053 0.000 0.998 273 Y HN 0.004 nan 8.280 nan 0.000 0.532 274 A N -0.416 122.479 122.820 0.124 0.000 1.873 274 A HA -0.113 4.207 4.320 0.000 0.000 0.215 274 A C 2.309 179.944 177.584 0.084 0.000 1.186 274 A CA 1.850 53.918 52.037 0.051 0.000 0.616 274 A CB -1.324 17.837 19.000 0.269 0.000 0.823 274 A HN 0.314 nan 8.150 nan 0.000 0.442 275 V N -1.194 118.794 119.914 0.125 0.000 2.252 275 V HA -0.328 3.792 4.120 0.000 0.000 0.249 275 V C 2.340 178.460 176.094 0.045 0.000 1.056 275 V CA 2.381 64.748 62.300 0.111 0.000 1.022 275 V CB -1.091 30.731 31.823 -0.001 0.000 0.641 275 V HN 0.694 nan 8.190 nan 0.000 0.445 276 Y N 0.673 120.859 120.300 -0.190 0.000 2.053 276 Y HA -0.311 4.239 4.550 0.000 0.000 0.277 276 Y C 2.733 178.446 175.900 -0.311 0.000 1.159 276 Y CA 2.368 60.276 58.100 -0.320 0.000 1.125 276 Y CB -0.447 37.729 38.460 -0.474 0.000 0.969 276 Y HN 0.374 nan 8.280 nan 0.000 0.492 277 H N -1.262 117.790 119.070 -0.028 0.000 2.524 277 H HA -0.007 4.550 4.556 0.000 0.000 0.282 277 H C 2.316 177.595 175.328 -0.081 0.000 1.016 277 H CA 1.134 57.115 56.048 -0.112 0.000 1.270 277 H CB -0.034 29.535 29.762 -0.321 0.000 1.394 277 H HN 0.352 nan 8.280 nan 0.000 0.568 278 S N 0.192 115.933 115.700 0.068 0.000 2.377 278 S HA -0.062 4.408 4.470 0.000 0.000 0.223 278 S C 1.838 176.452 174.600 0.023 0.000 1.030 278 S CA 0.442 58.679 58.200 0.061 0.000 0.970 278 S CB -0.186 63.076 63.200 0.103 0.000 0.830 278 S HN 0.179 nan 8.310 nan 0.000 0.473 279 F N 2.199 122.059 119.950 -0.149 0.000 2.134 279 F HA 0.000 4.527 4.527 0.000 0.000 0.299 279 F C 2.413 178.096 175.800 -0.195 0.000 1.097 279 F CA 1.018 58.915 58.000 -0.173 0.000 1.264 279 F CB -0.214 38.640 39.000 -0.245 0.000 1.001 279 F HN -0.002 nan 8.300 nan 0.000 0.479 280 K N 0.612 120.971 120.400 -0.069 0.000 2.103 280 K HA -0.222 4.099 4.320 0.000 0.000 0.207 280 K C 2.145 178.721 176.600 -0.040 0.000 1.048 280 K CA 1.256 57.483 56.287 -0.099 0.000 0.930 280 K CB -0.444 32.003 32.500 -0.088 0.000 0.716 280 K HN 0.259 nan 8.250 nan 0.000 0.444 281 K N 0.887 121.273 120.400 -0.023 0.000 2.148 281 K HA -0.110 4.210 4.320 0.000 0.000 0.204 281 K C 1.127 177.696 176.600 -0.052 0.000 1.050 281 K CA 1.122 57.394 56.287 -0.025 0.000 0.942 281 K CB 0.212 32.703 32.500 -0.015 0.000 0.724 281 K HN -0.025 nan 8.250 nan 0.000 0.446 282 E N -0.259 119.887 120.200 -0.089 0.000 2.489 282 E HA 0.022 4.372 4.350 0.000 0.000 0.193 282 E C 0.784 177.323 176.600 -0.101 0.000 1.057 282 E CA 0.687 57.018 56.400 -0.116 0.000 0.866 282 E CB 0.492 30.072 29.700 -0.201 0.000 0.916 282 E HN 0.592 nan 8.360 nan 0.000 0.500 283 G N 1.150 109.903 108.800 -0.079 0.000 2.168 283 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 283 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 283 G C 0.354 175.213 174.900 -0.069 0.000 0.997 283 G CA 0.531 45.591 45.100 -0.067 0.000 0.708 283 G HN 0.182 nan 8.290 nan 0.000 0.520 284 V N 1.102 120.973 119.914 -0.072 0.000 2.439 284 V HA 0.539 4.659 4.120 0.000 0.000 0.282 284 V C 1.081 177.219 176.094 0.073 0.000 1.039 284 V CA -0.234 62.058 62.300 -0.014 0.000 0.913 284 V CB 1.631 33.392 31.823 -0.103 0.000 0.983 284 V HN 0.385 nan 8.190 nan 0.000 0.460 285 S N 5.066 120.769 115.700 0.004 0.000 2.563 285 S HA 0.504 4.974 4.470 0.000 0.000 0.284 285 S C -0.198 174.374 174.600 -0.046 0.000 1.331 285 S CA 0.217 58.332 58.200 -0.141 0.000 1.047 285 S CB 0.189 63.180 63.200 -0.348 0.000 0.859 285 S HN 0.666 nan 8.310 nan 0.000 0.514 286 I N 1.668 122.108 120.570 -0.217 0.000 2.793 286 I HA 0.476 4.646 4.170 0.000 0.000 0.295 286 I C -1.742 174.307 176.117 -0.114 0.000 1.610 286 I CA -0.609 60.586 61.300 -0.176 0.000 0.986 286 I CB 1.541 39.266 38.000 -0.458 0.000 1.402 286 I HN 0.482 nan 8.210 nan 0.000 0.500 287 V N 4.830 124.810 119.914 0.110 0.000 2.789 287 V HA 0.536 4.656 4.120 0.000 0.000 0.311 287 V C -1.282 174.986 176.094 0.291 0.000 1.073 287 V CA -0.241 62.210 62.300 0.250 0.000 0.921 287 V CB 2.283 34.301 31.823 0.325 0.000 1.009 287 V HN 0.866 nan 8.190 nan 0.000 0.426 288 D N 3.892 124.478 120.400 0.311 0.000 2.313 288 D HA 0.207 4.848 4.640 0.000 0.000 0.247 288 D C 1.323 177.729 176.300 0.177 0.000 1.094 288 D CA 0.215 54.341 54.000 0.209 0.000 0.925 288 D CB 0.620 41.390 40.800 -0.050 0.000 1.188 288 D HN 0.752 nan 8.370 nan 0.000 0.430 289 H N 1.685 120.765 119.070 0.017 0.000 2.394 289 H HA -0.186 4.370 4.556 0.000 0.000 0.297 289 H C 1.468 176.813 175.328 0.028 0.000 1.113 289 H CA 1.427 57.482 56.048 0.011 0.000 1.277 289 H CB -0.621 29.130 29.762 -0.019 0.000 1.370 289 H HN 0.479 nan 8.280 nan 0.000 0.506 290 L N 0.348 121.236 121.223 -0.559 0.000 2.131 290 L HA -0.054 4.286 4.340 0.000 0.000 0.206 290 L C 2.636 179.453 176.870 -0.088 0.000 1.087 290 L CA 1.324 55.963 54.840 -0.334 0.000 0.767 290 L CB -0.468 41.343 42.059 -0.414 0.000 0.917 290 L HN 0.249 nan 8.230 nan 0.000 0.441 291 T N 0.243 114.771 114.554 -0.043 0.000 2.777 291 T HA -0.112 4.238 4.350 0.000 0.000 0.266 291 T C 2.055 176.834 174.700 0.132 0.000 1.040 291 T CA 1.233 63.367 62.100 0.057 0.000 1.141 291 T CB -0.151 68.766 68.868 0.081 0.000 0.868 291 T HN 0.407 nan 8.240 nan 0.000 0.444 292 A N 1.389 124.296 122.820 0.145 0.000 1.940 292 A HA 0.057 4.377 4.320 0.000 0.000 0.219 292 A C 2.563 180.263 177.584 0.192 0.000 1.176 292 A CA 1.912 54.070 52.037 0.201 0.000 0.631 292 A CB -0.930 18.169 19.000 0.165 0.000 0.814 292 A HN 0.521 nan 8.150 nan 0.000 0.446 293 A N -0.984 121.919 122.820 0.139 0.000 1.930 293 A HA -0.025 4.295 4.320 0.000 0.000 0.215 293 A C 2.086 179.815 177.584 0.243 0.000 1.176 293 A CA 1.463 53.611 52.037 0.185 0.000 0.632 293 A CB -0.259 18.815 19.000 0.124 0.000 0.819 293 A HN 0.291 nan 8.150 nan 0.000 0.445 294 K N 0.170 120.672 120.400 0.170 0.000 2.097 294 K HA -0.130 4.190 4.320 0.000 0.000 0.206 294 K C 2.081 178.779 176.600 0.163 0.000 1.049 294 K CA 1.613 57.989 56.287 0.150 0.000 0.933 294 K CB -0.396 32.166 32.500 0.103 0.000 0.717 294 K HN 0.702 nan 8.250 nan 0.000 0.442 295 Q N -0.893 119.021 119.800 0.189 0.000 2.167 295 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 295 Q C 1.897 178.017 176.000 0.200 0.000 0.970 295 Q CA 0.916 56.815 55.803 0.160 0.000 0.855 295 Q CB -0.176 28.690 28.738 0.213 0.000 0.911 295 Q HN 0.173 nan 8.270 nan 0.000 0.438 296 F N 2.048 122.070 119.950 0.120 0.000 2.186 296 F HA -0.122 4.405 4.527 0.000 0.000 0.299 296 F C 1.793 177.733 175.800 0.234 0.000 1.090 296 F CA 1.271 59.367 58.000 0.160 0.000 1.307 296 F CB 0.077 39.150 39.000 0.120 0.000 1.019 296 F HN 0.021 nan 8.300 nan 0.000 0.489 297 E N 0.246 120.557 120.200 0.184 0.000 2.058 297 E HA -0.236 4.114 4.350 0.000 0.000 0.194 297 E C 2.380 178.978 176.600 -0.003 0.000 0.997 297 E CA 1.613 58.064 56.400 0.086 0.000 0.801 297 E CB -0.416 29.360 29.700 0.126 0.000 0.746 297 E HN 0.419 nan 8.360 nan 0.000 0.450 298 L N 0.241 121.479 121.223 0.024 0.000 2.046 298 L HA -0.184 4.156 4.340 0.000 0.000 0.208 298 L C 2.512 179.358 176.870 -0.041 0.000 1.077 298 L CA 1.154 55.987 54.840 -0.012 0.000 0.747 298 L CB -0.512 41.543 42.059 -0.006 0.000 0.896 298 L HN 0.180 nan 8.230 nan 0.000 0.432 299 F N 1.301 121.140 119.950 -0.185 0.000 2.095 299 F HA -0.248 4.279 4.527 0.000 0.000 0.298 299 F C 2.417 178.071 175.800 -0.243 0.000 1.104 299 F CA 1.754 59.625 58.000 -0.215 0.000 1.232 299 F CB -0.096 38.737 39.000 -0.278 0.000 0.987 299 F HN 0.059 nan 8.300 nan 0.000 0.475 300 E N 0.029 119.963 120.200 -0.443 0.000 2.110 300 E HA -0.247 4.103 4.350 0.000 0.000 0.193 300 E C 2.303 178.713 176.600 -0.317 0.000 0.988 300 E CA 1.097 57.226 56.400 -0.452 0.000 0.804 300 E CB -0.273 29.290 29.700 -0.230 0.000 0.745 300 E HN 0.452 nan 8.360 nan 0.000 0.458 301 R N 0.895 121.271 120.500 -0.207 0.000 2.066 301 R HA -0.098 4.242 4.340 0.000 0.000 0.232 301 R C 1.915 178.117 176.300 -0.164 0.000 1.131 301 R CA 1.295 57.309 56.100 -0.144 0.000 0.955 301 R CB 0.025 30.274 30.300 -0.084 0.000 0.851 301 R HN 0.078 nan 8.270 nan 0.000 0.432 302 N N 0.807 119.399 118.700 -0.180 0.000 2.272 302 N HA -0.157 4.583 4.740 0.000 0.000 0.185 302 N C 1.391 176.784 175.510 -0.195 0.000 1.014 302 N CA 1.070 54.033 53.050 -0.145 0.000 0.870 302 N CB -0.085 38.349 38.487 -0.088 0.000 0.975 302 N HN 0.319 nan 8.380 nan 0.000 0.433 303 E N 0.807 120.786 120.200 -0.368 0.000 2.076 303 E HA 0.060 4.411 4.350 0.000 0.000 0.190 303 E C 1.913 178.375 176.600 -0.231 0.000 0.979 303 E CA 0.566 56.738 56.400 -0.381 0.000 0.807 303 E CB -0.278 29.030 29.700 -0.653 0.000 0.761 303 E HN 0.286 nan 8.360 nan 0.000 0.454 304 A N 1.376 124.072 122.820 -0.208 0.000 1.972 304 A HA -0.215 4.106 4.320 0.000 0.000 0.219 304 A C 2.068 179.594 177.584 -0.096 0.000 1.169 304 A CA 1.347 53.304 52.037 -0.134 0.000 0.635 304 A CB -0.464 18.465 19.000 -0.118 0.000 0.810 304 A HN 0.210 nan 8.150 nan 0.000 0.446 305 Q N -0.987 118.757 119.800 -0.093 0.000 2.224 305 Q HA -0.091 4.249 4.340 0.000 0.000 0.203 305 Q C 1.130 177.104 176.000 -0.043 0.000 0.970 305 Q CA 0.905 56.672 55.803 -0.059 0.000 0.865 305 Q CB 0.016 28.723 28.738 -0.052 0.000 0.922 305 Q HN 0.592 nan 8.270 nan 0.000 0.445 306 Q N -0.944 118.823 119.800 -0.056 0.000 2.246 306 Q HA 0.121 4.461 4.340 0.000 0.000 0.202 306 Q C 0.792 176.765 176.000 -0.046 0.000 0.883 306 Q CA 0.551 56.334 55.803 -0.033 0.000 0.952 306 Q CB 1.141 29.866 28.738 -0.021 0.000 1.078 306 Q HN 0.516 nan 8.270 nan 0.000 0.493 307 G N 1.686 110.452 108.800 -0.056 0.000 2.168 307 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 307 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 307 G C 0.185 175.045 174.900 -0.068 0.000 0.977 307 G CA 0.189 45.257 45.100 -0.053 0.000 0.659 307 G HN 0.266 nan 8.290 nan 0.000 0.533 308 R N 0.341 120.783 120.500 -0.097 0.000 2.428 308 R HA 0.490 4.831 4.340 0.000 0.000 0.294 308 R C 0.758 176.985 176.300 -0.121 0.000 1.000 308 R CA -0.378 55.655 56.100 -0.112 0.000 0.960 308 R CB 0.782 30.990 30.300 -0.152 0.000 1.076 308 R HN 0.639 nan 8.270 nan 0.000 0.475 309 Q N 0.209 119.958 119.800 -0.085 0.000 2.212 309 Q HA 0.470 4.810 4.340 0.000 0.000 0.238 309 Q C -0.867 175.101 176.000 -0.052 0.000 0.955 309 Q CA -0.821 54.945 55.803 -0.062 0.000 0.906 309 Q CB 1.206 29.930 28.738 -0.024 0.000 1.215 309 Q HN 0.218 nan 8.270 nan 0.000 0.478 310 V N 2.001 121.917 119.914 0.003 0.000 2.398 310 V HA 0.448 4.568 4.120 0.000 0.000 0.286 310 V C -0.095 176.134 176.094 0.226 0.000 1.026 310 V CA -0.424 61.936 62.300 0.100 0.000 0.868 310 V CB 1.226 33.126 31.823 0.129 0.000 0.982 310 V HN 1.021 nan 8.190 nan 0.000 0.443 311 T N 1.469 116.152 114.554 0.216 0.000 2.945 311 T HA 0.932 5.282 4.350 0.000 0.000 0.286 311 T C 0.025 174.875 174.700 0.250 0.000 1.025 311 T CA -0.351 61.881 62.100 0.219 0.000 1.039 311 T CB 2.025 70.960 68.868 0.112 0.000 1.068 311 T HN 1.241 nan 8.240 nan 0.000 0.497 312 G N 0.284 109.215 108.800 0.219 0.000 2.387 312 G HA2 0.456 4.417 3.960 0.000 0.000 0.294 312 G HA3 0.456 4.417 3.960 0.000 0.000 0.294 312 G C -1.855 173.086 174.900 0.070 0.000 1.509 312 G CA -1.071 44.065 45.100 0.061 0.000 0.806 312 G HN 0.803 nan 8.290 nan 0.000 0.546 313 K N 0.695 121.080 120.400 -0.026 0.000 2.347 313 K HA 0.253 4.573 4.320 0.000 0.000 0.262 313 K C 0.846 177.517 176.600 0.118 0.000 1.052 313 K CA -1.024 55.307 56.287 0.073 0.000 0.946 313 K CB 0.620 33.111 32.500 -0.015 0.000 1.220 313 K HN 0.581 nan 8.250 nan 0.000 0.450 314 W N 3.524 124.857 121.300 0.055 0.000 2.280 314 W HA -0.410 4.251 4.660 0.000 0.000 0.332 314 W C 1.992 178.530 176.519 0.031 0.000 1.300 314 W CA 2.936 60.306 57.345 0.043 0.000 1.274 314 W CB -0.353 29.152 29.460 0.074 0.000 1.141 314 W HN 0.689 nan 8.180 nan 0.000 0.474 315 S N -1.750 114.125 115.700 0.292 0.000 2.419 315 S HA -0.260 4.210 4.470 0.000 0.000 0.235 315 S C 1.459 176.018 174.600 -0.069 0.000 1.019 315 S CA 1.422 59.686 58.200 0.108 0.000 0.982 315 S CB -1.132 62.255 63.200 0.313 0.000 0.789 315 S HN 0.481 nan 8.310 nan 0.000 0.490 316 W N 1.281 122.470 121.300 -0.185 0.000 2.580 316 W HA 0.449 5.109 4.660 0.000 0.000 0.287 316 W C 2.173 178.514 176.519 -0.297 0.000 1.175 316 W CA -0.306 56.926 57.345 -0.188 0.000 1.409 316 W CB -0.595 28.790 29.460 -0.125 0.000 1.101 316 W HN 0.190 nan 8.180 nan 0.000 0.558 317 L N 0.452 121.567 121.223 -0.180 0.000 2.127 317 L HA -0.061 4.279 4.340 0.000 0.000 0.211 317 L C 1.434 178.067 176.870 -0.396 0.000 1.089 317 L CA 0.591 55.187 54.840 -0.406 0.000 0.757 317 L CB -1.303 40.367 42.059 -0.647 0.000 0.899 317 L HN -0.144 nan 8.230 nan 0.000 0.434 318 A N 1.333 123.857 122.820 -0.494 0.000 2.409 318 A HA 0.367 4.687 4.320 0.000 0.000 0.267 318 A C -2.051 175.383 177.584 -0.251 0.000 1.127 318 A CA -1.181 50.593 52.037 -0.437 0.000 0.795 318 A CB -0.384 18.139 19.000 -0.795 0.000 1.061 318 A HN -0.016 nan 8.150 nan 0.000 0.502 319 P HA 0.208 nan 4.420 nan 0.000 0.274 319 P C -2.462 174.795 177.300 -0.073 0.000 1.231 319 P CA -1.454 61.603 63.100 -0.072 0.000 0.790 319 P CB 0.777 32.505 31.700 0.046 0.000 0.951 320 P HA 0.175 nan 4.420 nan 0.000 0.258 320 P C -0.399 176.849 177.300 -0.086 0.000 1.403 320 P CA 0.213 63.257 63.100 -0.094 0.000 0.826 320 P CB 0.092 31.719 31.700 -0.123 0.000 1.414 321 L N -0.790 120.386 121.223 -0.078 0.000 2.528 321 L HA 0.292 4.632 4.340 0.000 0.000 0.267 321 L C 0.031 176.928 176.870 0.045 0.000 0.961 321 L CA -0.007 54.774 54.840 -0.098 0.000 0.866 321 L CB 1.557 43.406 42.059 -0.350 0.000 1.248 321 L HN -0.176 nan 8.230 nan 0.000 0.404 322 S N 4.305 120.033 115.700 0.047 0.000 3.550 322 S HA -0.119 4.351 4.470 0.000 0.000 0.372 322 S C -1.477 173.146 174.600 0.039 0.000 0.966 322 S CA 0.704 58.942 58.200 0.065 0.000 1.229 322 S CB -0.948 62.338 63.200 0.143 0.000 0.917 322 S HN 0.762 nan 8.310 nan 0.000 0.496 323 P HA -0.193 nan 4.420 nan 0.000 0.216 323 P C 1.715 178.883 177.300 -0.220 0.000 1.150 323 P CA 2.010 65.090 63.100 -0.034 0.000 0.837 323 P CB -0.625 31.113 31.700 0.063 0.000 0.786 324 T N -2.523 111.735 114.554 -0.493 0.000 3.051 324 T HA -0.023 4.328 4.350 0.000 0.000 0.269 324 T C 1.717 176.429 174.700 0.020 0.000 1.127 324 T CA 0.510 62.275 62.100 -0.558 0.000 1.107 324 T CB -1.126 67.483 68.868 -0.432 0.000 0.898 324 T HN 0.092 nan 8.240 nan 0.000 0.517 325 L N 2.234 123.464 121.223 0.011 0.000 2.645 325 L HA 0.220 4.560 4.340 0.000 0.000 0.235 325 L C 0.966 177.892 176.870 0.093 0.000 1.150 325 L CA -0.039 54.839 54.840 0.064 0.000 0.911 325 L CB -0.777 41.294 42.059 0.021 0.000 1.077 325 L HN 0.460 nan 8.230 nan 0.000 0.438 326 T N -5.770 108.872 114.554 0.147 0.000 2.863 326 T HA 0.202 4.553 4.350 0.000 0.000 0.285 326 T C 0.874 175.774 174.700 0.334 0.000 1.009 326 T CA -0.336 61.873 62.100 0.181 0.000 0.989 326 T CB 2.374 71.316 68.868 0.123 0.000 1.004 326 T HN -0.077 nan 8.240 nan 0.000 0.455 327 S N 1.976 117.879 115.700 0.338 0.000 2.359 327 S HA -0.198 4.273 4.470 0.000 0.000 0.224 327 S C 2.022 176.954 174.600 0.552 0.000 1.035 327 S CA 1.866 60.333 58.200 0.446 0.000 1.018 327 S CB -0.893 62.529 63.200 0.369 0.000 0.876 327 S HN 0.879 nan 8.310 nan 0.000 0.448 328 N N -0.020 118.957 118.700 0.461 0.000 2.430 328 N HA -0.213 4.527 4.740 0.000 0.000 0.186 328 N C 1.670 177.327 175.510 0.244 0.000 1.032 328 N CA 1.403 54.682 53.050 0.381 0.000 0.893 328 N CB -0.817 37.845 38.487 0.292 0.000 0.957 328 N HN 0.673 nan 8.380 nan 0.000 0.442 329 Y N 2.010 122.378 120.300 0.112 0.000 2.242 329 Y HA -0.136 4.414 4.550 0.000 0.000 0.291 329 Y C 1.936 177.981 175.900 0.242 0.000 1.137 329 Y CA 1.503 59.652 58.100 0.082 0.000 1.181 329 Y CB -0.450 37.903 38.460 -0.177 0.000 0.989 329 Y HN 0.172 nan 8.280 nan 0.000 0.527 330 H N 0.184 119.600 119.070 0.577 0.000 2.553 330 H HA 0.078 4.634 4.556 0.000 0.000 0.269 330 H C -0.130 175.412 175.328 0.356 0.000 1.011 330 H CA 1.061 57.383 56.048 0.458 0.000 1.150 330 H CB -0.661 29.349 29.762 0.414 0.000 1.339 330 H HN 0.539 nan 8.280 nan 0.000 0.604 331 H N -2.475 116.763 119.070 0.279 0.000 2.990 331 H HA 0.462 5.018 4.556 0.000 0.000 0.336 331 H C -0.235 175.142 175.328 0.083 0.000 1.306 331 H CA -0.763 55.344 56.048 0.098 0.000 1.118 331 H CB 0.836 30.619 29.762 0.035 0.000 1.856 331 H HN 0.065 nan 8.280 nan 0.000 0.538 332 G N -0.364 108.430 108.800 -0.011 0.000 2.528 332 G HA2 0.455 4.415 3.960 0.000 0.000 0.289 332 G HA3 0.455 4.415 3.960 0.000 0.000 0.289 332 G C -1.619 173.227 174.900 -0.089 0.000 1.192 332 G CA -0.444 44.642 45.100 -0.024 0.000 0.921 332 G HN 0.433 nan 8.290 nan 0.000 0.512 333 Y N -1.412 118.990 120.300 0.170 0.000 2.545 333 Y HA 0.318 4.868 4.550 0.000 0.000 0.348 333 Y C -0.453 175.525 175.900 0.132 0.000 1.002 333 Y CA -0.791 57.419 58.100 0.183 0.000 1.039 333 Y CB 2.461 41.046 38.460 0.208 0.000 1.271 333 Y HN 0.546 nan 8.280 nan 0.000 0.467 334 D N 1.161 121.716 120.400 0.259 0.000 2.393 334 D HA 0.030 4.670 4.640 0.000 0.000 0.232 334 D C 0.327 176.727 176.300 0.166 0.000 1.192 334 D CA 0.265 54.363 54.000 0.163 0.000 0.882 334 D CB 0.199 41.068 40.800 0.115 0.000 1.038 334 D HN 0.628 nan 8.370 nan 0.000 0.499 335 N N 2.916 121.699 118.700 0.138 0.000 2.551 335 N HA -0.060 4.680 4.740 0.000 0.000 0.199 335 N C -0.304 175.243 175.510 0.061 0.000 1.277 335 N CA -0.095 53.014 53.050 0.099 0.000 0.870 335 N CB 0.149 38.692 38.487 0.093 0.000 1.028 335 N HN 0.334 nan 8.380 nan 0.000 0.452 336 T N 0.828 115.421 114.554 0.065 0.000 2.867 336 T HA 0.031 4.381 4.350 0.000 0.000 0.297 336 T C 0.023 174.741 174.700 0.031 0.000 0.989 336 T CA 0.005 62.134 62.100 0.048 0.000 1.159 336 T CB 1.205 70.102 68.868 0.048 0.000 0.928 336 T HN -0.139 nan 8.240 nan 0.000 0.538 337 V N 6.561 126.492 119.914 0.029 0.000 2.348 337 V HA 0.267 4.388 4.120 0.000 0.000 0.270 337 V C 0.570 176.691 176.094 0.045 0.000 1.037 337 V CA -0.474 61.831 62.300 0.008 0.000 0.872 337 V CB 0.596 32.427 31.823 0.014 0.000 1.002 337 V HN 0.753 nan 8.190 nan 0.000 0.464 338 K N 2.923 123.332 120.400 0.016 0.000 2.177 338 K HA 0.569 4.889 4.320 0.000 0.000 0.238 338 K C -0.768 175.861 176.600 0.050 0.000 1.015 338 K CA -0.850 55.458 56.287 0.036 0.000 0.922 338 K CB 1.336 33.844 32.500 0.013 0.000 1.127 338 K HN 0.680 nan 8.250 nan 0.000 0.469 339 D N 0.438 120.877 120.400 0.064 0.000 2.248 339 D HA 0.326 4.966 4.640 0.000 0.000 0.246 339 D C -2.534 173.793 176.300 0.045 0.000 1.027 339 D CA -1.996 52.042 54.000 0.063 0.000 0.853 339 D CB 1.365 42.213 40.800 0.079 0.000 1.243 339 D HN 0.064 nan 8.370 nan 0.000 0.462 340 P HA 0.327 nan 4.420 nan 0.000 0.274 340 P C -1.133 176.063 177.300 -0.172 0.000 1.246 340 P CA -0.419 62.601 63.100 -0.133 0.000 0.795 340 P CB 0.629 32.172 31.700 -0.261 0.000 1.006 341 N N -1.113 117.449 118.700 -0.231 0.000 3.261 341 N HA 0.445 5.185 4.740 0.000 0.000 0.248 341 N C -1.752 173.371 175.510 -0.643 0.000 1.498 341 N CA -0.560 52.217 53.050 -0.455 0.000 0.884 341 N CB 0.598 38.777 38.487 -0.513 0.000 1.428 341 N HN 0.095 nan 8.380 nan 0.000 0.517 342 F N 1.386 121.008 119.950 -0.548 0.000 2.458 342 F HA 0.591 5.118 4.527 0.000 0.000 0.336 342 F C -0.737 174.668 175.800 -0.659 0.000 1.114 342 F CA -0.265 57.504 58.000 -0.386 0.000 0.987 342 F CB 0.857 39.637 39.000 -0.367 0.000 1.130 342 F HN 0.232 nan 8.300 nan 0.000 0.458 343 F N 1.096 121.060 119.950 0.023 0.000 2.611 343 F HA 0.533 5.060 4.527 0.000 0.000 0.324 343 F C -0.641 175.145 175.800 -0.024 0.000 1.061 343 F CA -1.492 56.444 58.000 -0.106 0.000 0.954 343 F CB 0.860 39.828 39.000 -0.052 0.000 1.301 343 F HN 0.193 nan 8.300 nan 0.000 0.482 344 Y N 0.760 121.213 120.300 0.255 0.000 2.314 344 Y HA 0.327 4.877 4.550 0.000 0.000 0.334 344 Y C 0.410 176.403 175.900 0.155 0.000 1.266 344 Y CA -1.043 57.158 58.100 0.168 0.000 1.391 344 Y CB 0.455 38.988 38.460 0.121 0.000 1.306 344 Y HN 0.304 nan 8.280 nan 0.000 0.558 345 K N 1.384 121.960 120.400 0.294 0.000 2.218 345 K HA 0.190 4.511 4.320 0.000 0.000 0.276 345 K C 0.059 176.743 176.600 0.141 0.000 1.022 345 K CA -0.871 55.521 56.287 0.174 0.000 0.946 345 K CB 0.915 33.488 32.500 0.122 0.000 1.000 345 K HN 0.385 nan 8.250 nan 0.000 0.468 346 K N 0.000 120.459 120.400 0.098 0.000 2.780 346 K HA 0.000 4.320 4.320 0.000 0.000 0.191 346 K CA 0.000 56.332 56.287 0.075 0.000 0.838 346 K CB 0.000 32.529 32.500 0.048 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543