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 1w3w_1_A DATA FIRST_RESID 17 DATA SEQUENCE SSSHFNPDPD AETLYKAMKG IGTNEQAIID VLTKRSNTQR QQIAKSFKAQ DATA SEQUENCE FGKDLTETLK SELSGKFERL IVALMYPPYR YEAKELHDAM KGLGTKEGVI DATA SEQUENCE IEILASRTKN QLREIMKAYE EDYGSSLEED IQADTSGYLE RILVcLLQGS DATA SEQUENCE RDDVSSFVDP ALALQDAQDL YAAGEKIRGT DEMKFITILc TRSATHLLRV DATA SEQUENCE FEEYEKIANK SIEDSIKSET HGSLEEAMLT VVKCTQNLHS YFAERLYYAM DATA SEQUENCE KGAGTRDGTL IRNIVSRSEI DLNLIKCHFK KMYGKTLSSM IMEDTSGDYK DATA SEQUENCE NALLSLVGSD P 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.581 174.600 -0.031 0.000 1.055 17 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 17 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 18 S N 2.012 117.694 115.700 -0.031 0.000 2.679 18 S HA 0.198 4.682 4.470 0.022 0.000 0.233 18 S C 1.644 176.283 174.600 0.064 0.000 0.951 18 S CA 0.867 59.058 58.200 -0.014 0.000 0.973 18 S CB -0.179 62.996 63.200 -0.041 0.000 0.778 18 S HN 0.687 nan 8.310 nan 0.000 0.477 19 S N 0.757 116.504 115.700 0.078 0.000 2.387 19 S HA -0.148 4.335 4.470 0.022 0.000 0.230 19 S C 0.531 175.250 174.600 0.199 0.000 1.035 19 S CA 1.098 59.362 58.200 0.106 0.000 1.014 19 S CB -0.257 62.998 63.200 0.093 0.000 0.836 19 S HN 0.716 nan 8.310 nan 0.000 0.466 20 H N -1.151 117.974 119.070 0.093 0.000 3.141 20 H HA 0.493 5.062 4.556 0.022 0.000 0.309 20 H C -2.283 173.163 175.328 0.197 0.000 1.083 20 H CA -1.431 54.685 56.048 0.114 0.000 1.466 20 H CB 0.311 30.113 29.762 0.068 0.000 2.095 20 H HN 0.220 nan 8.280 nan 0.000 0.467 21 F N 5.159 124.983 119.950 -0.209 0.000 2.562 21 F HA 0.396 4.938 4.527 0.024 0.000 0.319 21 F C -1.339 174.342 175.800 -0.198 0.000 1.154 21 F CA -0.737 57.150 58.000 -0.190 0.000 0.931 21 F CB 1.357 40.328 39.000 -0.048 0.000 1.198 21 F HN 0.593 nan 8.300 nan 0.000 0.444 22 N N 7.862 126.044 118.700 -0.863 0.000 2.457 22 N HA 0.413 5.166 4.740 0.022 0.000 0.250 22 N C -2.091 172.766 175.510 -1.089 0.000 0.982 22 N CA -2.523 50.091 53.050 -0.726 0.000 0.941 22 N CB 1.592 39.824 38.487 -0.424 0.000 1.120 22 N HN 0.346 nan 8.380 nan 0.000 0.505 23 P HA 0.040 nan 4.420 nan 0.000 0.236 23 P C 0.072 177.259 177.300 -0.188 0.000 1.177 23 P CA 0.461 63.260 63.100 -0.501 0.000 0.773 23 P CB 0.673 32.314 31.700 -0.097 0.000 0.878 24 D N 0.871 121.159 120.400 -0.187 0.000 2.097 24 D HA -0.097 4.557 4.640 0.022 0.000 0.195 24 D C -0.631 175.658 176.300 -0.018 0.000 0.989 24 D CA 1.457 55.404 54.000 -0.088 0.000 0.827 24 D CB -1.808 38.924 40.800 -0.114 0.000 0.966 24 D HN 0.258 nan 8.370 nan 0.000 0.456 25 P HA -0.083 nan 4.420 nan 0.000 0.215 25 P C 0.957 178.302 177.300 0.075 0.000 1.153 25 P CA 1.191 64.301 63.100 0.016 0.000 0.853 25 P CB 0.086 31.776 31.700 -0.017 0.000 0.788 26 D N -0.579 119.866 120.400 0.075 0.000 2.117 26 D HA -0.125 4.529 4.640 0.022 0.000 0.197 26 D C 2.031 178.449 176.300 0.196 0.000 0.987 26 D CA 1.605 55.688 54.000 0.138 0.000 0.829 26 D CB -0.762 40.150 40.800 0.186 0.000 0.961 26 D HN 0.044 nan 8.370 nan 0.000 0.460 27 A N 0.873 123.833 122.820 0.233 0.000 1.908 27 A HA -0.230 4.104 4.320 0.022 0.000 0.218 27 A C 2.125 180.004 177.584 0.492 0.000 1.181 27 A CA 1.790 54.080 52.037 0.422 0.000 0.627 27 A CB -0.598 18.637 19.000 0.391 0.000 0.818 27 A HN 0.254 nan 8.150 nan 0.000 0.445 28 E N -0.912 119.504 120.200 0.359 0.000 2.110 28 E HA -0.147 4.217 4.350 0.022 0.000 0.193 28 E C 1.964 178.694 176.600 0.218 0.000 0.988 28 E CA 1.515 58.102 56.400 0.313 0.000 0.804 28 E CB -0.110 29.730 29.700 0.234 0.000 0.745 28 E HN 0.585 nan 8.360 nan 0.000 0.458 29 T N 1.384 116.045 114.554 0.178 0.000 2.720 29 T HA -0.147 4.216 4.350 0.022 0.000 0.268 29 T C 1.863 176.644 174.700 0.135 0.000 1.037 29 T CA 1.089 63.268 62.100 0.131 0.000 1.144 29 T CB -0.155 68.778 68.868 0.107 0.000 0.864 29 T HN 0.159 nan 8.240 nan 0.000 0.444 30 L N -0.477 120.860 121.223 0.189 0.000 2.056 30 L HA -0.073 4.281 4.340 0.022 0.000 0.207 30 L C 2.366 179.369 176.870 0.222 0.000 1.078 30 L CA 1.425 56.370 54.840 0.176 0.000 0.749 30 L CB -0.634 41.519 42.059 0.156 0.000 0.901 30 L HN 0.258 nan 8.230 nan 0.000 0.433 31 Y N 1.391 121.768 120.300 0.128 0.000 2.097 31 Y HA -0.309 4.254 4.550 0.022 0.000 0.282 31 Y C 2.573 178.380 175.900 -0.155 0.000 1.152 31 Y CA 1.733 59.730 58.100 -0.172 0.000 1.136 31 Y CB -0.143 37.720 38.460 -0.995 0.000 0.975 31 Y HN -0.012 nan 8.280 nan 0.000 0.498 32 K N -0.222 120.134 120.400 -0.073 0.000 2.147 32 K HA -0.125 4.209 4.320 0.022 0.000 0.205 32 K C 2.263 178.798 176.600 -0.109 0.000 1.049 32 K CA 0.987 57.204 56.287 -0.117 0.000 0.936 32 K CB -0.349 32.158 32.500 0.012 0.000 0.722 32 K HN 0.421 nan 8.250 nan 0.000 0.446 33 A N 0.687 123.481 122.820 -0.044 0.000 2.015 33 A HA -0.078 4.255 4.320 0.022 0.000 0.219 33 A C 1.909 179.465 177.584 -0.047 0.000 1.163 33 A CA 1.306 53.330 52.037 -0.022 0.000 0.646 33 A CB -0.200 18.814 19.000 0.022 0.000 0.806 33 A HN 0.198 nan 8.150 nan 0.000 0.448 34 M N -1.368 118.179 119.600 -0.087 0.000 2.379 34 M HA 0.142 4.635 4.480 0.022 0.000 0.265 34 M C 0.773 176.979 176.300 -0.158 0.000 1.095 34 M CA 0.011 55.260 55.300 -0.084 0.000 1.075 34 M CB 0.302 32.882 32.600 -0.033 0.000 1.443 34 M HN 0.245 nan 8.290 nan 0.000 0.519 35 K N 1.719 121.936 120.400 -0.305 0.000 2.382 35 K HA 0.330 4.664 4.320 0.022 0.000 0.275 35 K C 0.650 177.124 176.600 -0.211 0.000 1.009 35 K CA 0.931 56.985 56.287 -0.389 0.000 0.970 35 K CB 0.457 32.515 32.500 -0.738 0.000 0.934 35 K HN 0.266 nan 8.250 nan 0.000 0.479 36 G N 3.052 111.759 108.800 -0.155 0.000 2.539 36 G HA2 -0.279 3.695 3.960 0.022 0.000 0.256 36 G HA3 -0.279 3.695 3.960 0.022 0.000 0.256 36 G C -0.402 174.459 174.900 -0.066 0.000 1.233 36 G CA -0.080 44.964 45.100 -0.093 0.000 0.936 36 G HN 0.675 nan 8.290 nan 0.000 0.571 37 I N 2.434 122.974 120.570 -0.050 0.000 2.336 37 I HA 0.582 4.765 4.170 0.022 0.000 0.292 37 I C 0.888 176.985 176.117 -0.034 0.000 0.991 37 I CA 0.661 61.941 61.300 -0.035 0.000 1.227 37 I CB 1.011 38.995 38.000 -0.025 0.000 1.366 37 I HN 2.076 nan 8.210 nan 0.000 0.466 38 G N 3.691 112.475 108.800 -0.028 0.000 2.692 38 G HA2 -0.104 3.869 3.960 0.022 0.000 0.686 38 G HA3 -0.104 3.869 3.960 0.022 0.000 0.686 38 G C -0.668 174.216 174.900 -0.026 0.000 1.243 38 G CA -1.000 44.086 45.100 -0.024 0.000 0.782 38 G HN 0.563 nan 8.290 nan 0.000 0.625 39 T N 1.487 116.033 114.554 -0.015 0.000 2.841 39 T HA 0.478 4.841 4.350 0.022 0.000 0.285 39 T C 0.064 174.764 174.700 -0.001 0.000 0.991 39 T CA -0.655 61.443 62.100 -0.003 0.000 0.966 39 T CB 1.453 70.332 68.868 0.019 0.000 0.962 39 T HN 0.694 nan 8.240 nan 0.000 0.438 40 N N 2.469 121.171 118.700 0.004 0.000 2.719 40 N HA 0.142 4.896 4.740 0.022 0.000 0.243 40 N C 0.800 176.330 175.510 0.033 0.000 1.104 40 N CA -0.277 52.777 53.050 0.007 0.000 0.981 40 N CB 0.801 39.291 38.487 0.005 0.000 1.290 40 N HN 0.512 nan 8.380 nan 0.000 0.513 41 E N 0.976 121.189 120.200 0.021 0.000 2.150 41 E HA -0.188 4.175 4.350 0.022 0.000 0.193 41 E C 1.322 177.964 176.600 0.069 0.000 0.985 41 E CA 0.969 57.405 56.400 0.059 0.000 0.814 41 E CB 0.166 29.775 29.700 -0.151 0.000 0.752 41 E HN 0.520 nan 8.360 nan 0.000 0.466 42 Q N 0.479 120.285 119.800 0.009 0.000 2.124 42 Q HA -0.051 4.303 4.340 0.022 0.000 0.202 42 Q C 1.945 177.975 176.000 0.049 0.000 0.977 42 Q CA 1.759 57.573 55.803 0.018 0.000 0.850 42 Q CB -0.397 28.337 28.738 -0.007 0.000 0.901 42 Q HN 0.269 nan 8.270 nan 0.000 0.429 43 A N -0.116 122.733 122.820 0.048 0.000 1.969 43 A HA -0.106 4.227 4.320 0.022 0.000 0.218 43 A C 2.077 179.703 177.584 0.070 0.000 1.169 43 A CA 1.295 53.363 52.037 0.052 0.000 0.635 43 A CB -0.622 18.404 19.000 0.043 0.000 0.810 43 A HN 0.470 nan 8.150 nan 0.000 0.445 44 I N -0.418 120.210 120.570 0.096 0.000 2.252 44 I HA -0.235 3.949 4.170 0.022 0.000 0.245 44 I C 2.255 178.436 176.117 0.107 0.000 1.102 44 I CA 1.169 62.530 61.300 0.102 0.000 1.385 44 I CB -0.294 37.790 38.000 0.140 0.000 1.064 44 I HN 0.292 nan 8.210 nan 0.000 0.414 45 I N 0.748 121.416 120.570 0.164 0.000 2.163 45 I HA -0.323 3.860 4.170 0.022 0.000 0.243 45 I C 1.964 178.123 176.117 0.070 0.000 1.085 45 I CA 1.473 62.856 61.300 0.138 0.000 1.347 45 I CB -0.497 37.593 38.000 0.150 0.000 1.044 45 I HN 0.233 nan 8.210 nan 0.000 0.408 46 D N 0.165 120.601 120.400 0.059 0.000 2.219 46 D HA -0.103 4.550 4.640 0.022 0.000 0.205 46 D C 2.232 178.556 176.300 0.040 0.000 0.970 46 D CA 0.972 54.996 54.000 0.041 0.000 0.851 46 D CB -0.037 40.786 40.800 0.038 0.000 0.943 46 D HN 0.170 nan 8.370 nan 0.000 0.488 47 V N 0.326 120.268 119.914 0.047 0.000 2.341 47 V HA -0.067 4.066 4.120 0.022 0.000 0.240 47 V C 2.487 178.595 176.094 0.024 0.000 1.035 47 V CA 0.767 63.096 62.300 0.049 0.000 1.033 47 V CB -0.295 31.568 31.823 0.066 0.000 0.678 47 V HN 0.130 nan 8.190 nan 0.000 0.464 48 L N 0.748 121.977 121.223 0.011 0.000 2.156 48 L HA -0.089 4.265 4.340 0.022 0.000 0.208 48 L C 2.580 179.431 176.870 -0.032 0.000 1.095 48 L CA 1.853 56.680 54.840 -0.021 0.000 0.770 48 L CB -0.857 41.174 42.059 -0.045 0.000 0.914 48 L HN 0.574 nan 8.230 nan 0.000 0.439 49 T N -4.373 110.173 114.554 -0.015 0.000 3.113 49 T HA 0.013 4.376 4.350 0.022 0.000 0.256 49 T C 1.554 176.237 174.700 -0.028 0.000 1.131 49 T CA 0.244 62.330 62.100 -0.023 0.000 1.074 49 T CB 0.073 68.938 68.868 -0.005 0.000 0.944 49 T HN 0.039 nan 8.240 nan 0.000 0.516 50 K N 0.465 120.852 120.400 -0.022 0.000 2.358 50 K HA 0.314 4.647 4.320 0.022 0.000 0.200 50 K C 0.375 176.942 176.600 -0.054 0.000 1.030 50 K CA -0.041 56.229 56.287 -0.028 0.000 1.097 50 K CB 0.586 33.081 32.500 -0.008 0.000 0.862 50 K HN 0.282 nan 8.250 nan 0.000 0.534 51 R N 0.885 121.342 120.500 -0.071 0.000 2.787 51 R HA 0.283 4.637 4.340 0.022 0.000 0.271 51 R C 0.425 176.643 176.300 -0.137 0.000 0.993 51 R CA -0.437 55.582 56.100 -0.135 0.000 0.993 51 R CB 1.346 31.564 30.300 -0.137 0.000 1.155 51 R HN 0.048 nan 8.270 nan 0.000 0.486 52 S N 0.226 115.818 115.700 -0.179 0.000 2.624 52 S HA 0.029 4.512 4.470 0.022 0.000 0.263 52 S C 1.120 175.644 174.600 -0.127 0.000 1.287 52 S CA -0.523 57.593 58.200 -0.141 0.000 0.990 52 S CB 0.929 64.043 63.200 -0.143 0.000 0.950 52 S HN 0.655 nan 8.310 nan 0.000 0.561 53 N N 0.867 119.504 118.700 -0.105 0.000 2.104 53 N HA -0.146 4.607 4.740 0.022 0.000 0.190 53 N C 1.450 176.912 175.510 -0.080 0.000 1.024 53 N CA 2.085 55.078 53.050 -0.095 0.000 0.853 53 N CB -0.928 37.500 38.487 -0.098 0.000 1.008 53 N HN 0.765 nan 8.380 nan 0.000 0.424 54 T N 1.235 115.743 114.554 -0.077 0.000 2.821 54 T HA -0.067 4.296 4.350 0.022 0.000 0.267 54 T C 1.901 176.574 174.700 -0.046 0.000 1.046 54 T CA 0.953 63.023 62.100 -0.050 0.000 1.139 54 T CB -0.096 68.750 68.868 -0.037 0.000 0.871 54 T HN 0.382 nan 8.240 nan 0.000 0.454 55 Q N 0.586 120.311 119.800 -0.125 0.000 2.084 55 Q HA -0.048 4.305 4.340 0.022 0.000 0.202 55 Q C 2.591 178.591 176.000 -0.000 0.000 0.978 55 Q CA 1.142 56.844 55.803 -0.169 0.000 0.844 55 Q CB -0.154 28.224 28.738 -0.599 0.000 0.898 55 Q HN 0.448 nan 8.270 nan 0.000 0.426 56 R N 0.249 120.724 120.500 -0.041 0.000 2.105 56 R HA -0.163 4.191 4.340 0.022 0.000 0.239 56 R C 2.268 178.571 176.300 0.005 0.000 1.135 56 R CA 1.172 57.264 56.100 -0.013 0.000 0.967 56 R CB -0.105 30.162 30.300 -0.056 0.000 0.861 56 R HN 0.283 nan 8.270 nan 0.000 0.442 57 Q N 0.717 120.515 119.800 -0.003 0.000 2.119 57 Q HA -0.161 4.192 4.340 0.022 0.000 0.201 57 Q C 2.017 178.043 176.000 0.043 0.000 0.972 57 Q CA 1.491 57.295 55.803 0.002 0.000 0.847 57 Q CB -0.154 28.580 28.738 -0.007 0.000 0.903 57 Q HN 0.533 nan 8.270 nan 0.000 0.433 58 Q N 0.059 119.911 119.800 0.087 0.000 2.079 58 Q HA -0.055 4.298 4.340 0.022 0.000 0.200 58 Q C 2.245 178.324 176.000 0.132 0.000 0.974 58 Q CA 0.889 56.768 55.803 0.126 0.000 0.840 58 Q CB -0.110 28.760 28.738 0.220 0.000 0.898 58 Q HN 0.351 nan 8.270 nan 0.000 0.430 59 I N 0.800 121.471 120.570 0.168 0.000 2.208 59 I HA -0.301 3.882 4.170 0.022 0.000 0.245 59 I C 2.445 178.650 176.117 0.147 0.000 1.097 59 I CA 1.011 62.409 61.300 0.164 0.000 1.363 59 I CB -0.418 37.682 38.000 0.168 0.000 1.051 59 I HN 0.176 nan 8.210 nan 0.000 0.413 60 A N 0.603 123.473 122.820 0.083 0.000 1.908 60 A HA -0.281 4.053 4.320 0.022 0.000 0.218 60 A C 2.378 180.035 177.584 0.122 0.000 1.181 60 A CA 2.064 54.140 52.037 0.065 0.000 0.627 60 A CB -0.538 18.454 19.000 -0.013 0.000 0.818 60 A HN 0.359 nan 8.150 nan 0.000 0.445 61 K N -0.497 119.952 120.400 0.082 0.000 2.057 61 K HA -0.122 4.211 4.320 0.022 0.000 0.206 61 K C 2.377 179.012 176.600 0.059 0.000 1.050 61 K CA 1.504 57.828 56.287 0.061 0.000 0.935 61 K CB -0.237 32.284 32.500 0.036 0.000 0.715 61 K HN 0.424 nan 8.250 nan 0.000 0.439 62 S N -0.207 115.532 115.700 0.065 0.000 2.382 62 S HA -0.168 4.316 4.470 0.022 0.000 0.228 62 S C 1.748 176.362 174.600 0.023 0.000 1.027 62 S CA 1.062 59.270 58.200 0.014 0.000 0.991 62 S CB -0.442 62.765 63.200 0.012 0.000 0.823 62 S HN 0.447 nan 8.310 nan 0.000 0.469 63 F N 1.982 121.947 119.950 0.025 0.000 2.134 63 F HA 0.039 4.579 4.527 0.023 0.000 0.299 63 F C 2.309 178.160 175.800 0.086 0.000 1.097 63 F CA 1.914 60.004 58.000 0.149 0.000 1.264 63 F CB -0.271 38.847 39.000 0.197 0.000 1.001 63 F HN 0.156 nan 8.300 nan 0.000 0.479 64 K N -0.029 120.516 120.400 0.242 0.000 2.103 64 K HA -0.063 4.271 4.320 0.022 0.000 0.204 64 K C 2.218 178.792 176.600 -0.044 0.000 1.052 64 K CA 0.936 57.299 56.287 0.126 0.000 0.945 64 K CB -0.298 32.277 32.500 0.126 0.000 0.722 64 K HN 0.299 nan 8.250 nan 0.000 0.443 65 A N 1.045 123.811 122.820 -0.090 0.000 1.902 65 A HA -0.188 4.145 4.320 0.022 0.000 0.217 65 A C 1.956 179.366 177.584 -0.290 0.000 1.181 65 A CA 1.345 53.291 52.037 -0.151 0.000 0.623 65 A CB -0.376 18.546 19.000 -0.129 0.000 0.818 65 A HN 0.408 nan 8.150 nan 0.000 0.443 66 Q N -2.228 117.263 119.800 -0.515 0.000 2.163 66 Q HA 0.017 4.371 4.340 0.022 0.000 0.198 66 Q C 0.798 176.174 176.000 -1.039 0.000 0.954 66 Q CA 1.167 56.405 55.803 -0.942 0.000 0.851 66 Q CB 0.036 27.813 28.738 -1.602 0.000 0.928 66 Q HN 0.742 nan 8.270 nan 0.000 0.459 67 F N -2.022 117.690 119.950 -0.397 0.000 2.746 67 F HA 0.364 4.904 4.527 0.022 0.000 0.320 67 F C 1.254 176.924 175.800 -0.216 0.000 1.097 67 F CA 0.286 58.023 58.000 -0.438 0.000 1.195 67 F CB 0.828 39.353 39.000 -0.791 0.000 1.056 67 F HN 0.071 nan 8.300 nan 0.000 0.562 68 G N 0.892 109.668 108.800 -0.040 0.000 2.162 68 G HA2 -0.311 3.662 3.960 0.022 0.000 0.260 68 G HA3 -0.311 3.662 3.960 0.022 0.000 0.260 68 G C 0.239 175.189 174.900 0.084 0.000 0.976 68 G CA 0.304 45.413 45.100 0.016 0.000 0.655 68 G HN 0.327 nan 8.290 nan 0.000 0.533 69 K N -0.014 120.482 120.400 0.161 0.000 2.328 69 K HA 0.546 4.879 4.320 0.022 0.000 0.246 69 K C -0.569 176.229 176.600 0.330 0.000 0.955 69 K CA -0.741 55.685 56.287 0.233 0.000 0.817 69 K CB 1.621 34.294 32.500 0.289 0.000 1.208 69 K HN 0.174 nan 8.250 nan 0.000 0.432 70 D N 1.421 121.946 120.400 0.208 0.000 2.390 70 D HA -0.003 4.651 4.640 0.022 0.000 0.249 70 D C 0.799 177.158 176.300 0.097 0.000 1.144 70 D CA -0.153 53.935 54.000 0.148 0.000 0.880 70 D CB 0.741 41.574 40.800 0.056 0.000 1.182 70 D HN 0.322 nan 8.370 nan 0.000 0.451 71 L N 3.631 124.832 121.223 -0.038 0.000 2.027 71 L HA -0.094 4.259 4.340 0.022 0.000 0.206 71 L C 1.962 178.674 176.870 -0.263 0.000 1.074 71 L CA 1.864 56.452 54.840 -0.420 0.000 0.745 71 L CB -0.950 40.790 42.059 -0.532 0.000 0.898 71 L HN 0.603 nan 8.230 nan 0.000 0.433 72 T N -0.428 114.026 114.554 -0.167 0.000 2.708 72 T HA -0.135 4.228 4.350 0.022 0.000 0.266 72 T C 1.725 176.377 174.700 -0.080 0.000 1.037 72 T CA 1.459 63.477 62.100 -0.136 0.000 1.146 72 T CB -0.193 68.579 68.868 -0.160 0.000 0.865 72 T HN 0.328 nan 8.240 nan 0.000 0.435 73 E N 0.883 121.055 120.200 -0.046 0.000 2.110 73 E HA -0.079 4.285 4.350 0.022 0.000 0.193 73 E C 2.467 179.065 176.600 -0.002 0.000 0.988 73 E CA 1.135 57.530 56.400 -0.008 0.000 0.804 73 E CB -0.690 29.020 29.700 0.016 0.000 0.745 73 E HN 0.452 nan 8.360 nan 0.000 0.458 74 T N 1.659 116.207 114.554 -0.009 0.000 2.737 74 T HA -0.100 4.263 4.350 0.022 0.000 0.265 74 T C 1.815 176.494 174.700 -0.035 0.000 1.038 74 T CA 0.523 62.627 62.100 0.006 0.000 1.144 74 T CB -0.133 68.762 68.868 0.045 0.000 0.866 74 T HN -0.003 nan 8.240 nan 0.000 0.434 75 L N 1.379 122.547 121.223 -0.091 0.000 2.042 75 L HA -0.036 4.318 4.340 0.022 0.000 0.210 75 L C 2.320 179.158 176.870 -0.054 0.000 1.076 75 L CA 1.667 56.451 54.840 -0.093 0.000 0.749 75 L CB -0.831 41.146 42.059 -0.136 0.000 0.893 75 L HN 0.225 nan 8.230 nan 0.000 0.432 76 K N -1.142 119.237 120.400 -0.035 0.000 2.097 76 K HA -0.108 4.225 4.320 0.022 0.000 0.206 76 K C 2.099 178.700 176.600 0.001 0.000 1.049 76 K CA 1.565 57.846 56.287 -0.010 0.000 0.933 76 K CB -0.088 32.417 32.500 0.009 0.000 0.717 76 K HN 0.263 nan 8.250 nan 0.000 0.442 77 S N 0.945 116.648 115.700 0.005 0.000 2.387 77 S HA -0.055 4.429 4.470 0.022 0.000 0.226 77 S C 1.617 176.225 174.600 0.013 0.000 1.026 77 S CA 0.897 59.104 58.200 0.013 0.000 0.972 77 S CB 0.019 63.230 63.200 0.019 0.000 0.814 77 S HN 0.252 nan 8.310 nan 0.000 0.477 78 E N 0.651 120.857 120.200 0.010 0.000 2.230 78 E HA 0.195 4.558 4.350 0.022 0.000 0.192 78 E C 0.543 177.164 176.600 0.036 0.000 0.987 78 E CA 0.296 56.707 56.400 0.017 0.000 0.841 78 E CB 0.020 29.727 29.700 0.011 0.000 0.783 78 E HN 0.446 nan 8.360 nan 0.000 0.481 79 L N 0.429 121.674 121.223 0.036 0.000 2.332 79 L HA 0.344 4.698 4.340 0.022 0.000 0.269 79 L C 0.416 177.323 176.870 0.061 0.000 1.016 79 L CA -0.701 54.187 54.840 0.079 0.000 0.809 79 L CB 1.660 43.748 42.059 0.048 0.000 1.280 79 L HN -0.098 nan 8.230 nan 0.000 0.447 80 S N -0.779 114.979 115.700 0.096 0.000 2.627 80 S HA 0.908 5.391 4.470 0.022 0.000 0.283 80 S C -0.096 174.542 174.600 0.063 0.000 1.127 80 S CA -0.148 58.086 58.200 0.058 0.000 0.863 80 S CB 1.834 65.059 63.200 0.042 0.000 1.121 80 S HN 1.239 nan 8.310 nan 0.000 0.479 81 G N 1.846 110.655 108.800 0.014 0.000 2.569 81 G HA2 -0.270 3.703 3.960 0.022 0.000 0.259 81 G HA3 -0.270 3.703 3.960 0.022 0.000 0.259 81 G C 0.346 175.203 174.900 -0.071 0.000 1.263 81 G CA 0.404 45.490 45.100 -0.024 0.000 0.928 81 G HN 0.872 nan 8.290 nan 0.000 0.572 82 K N -0.822 119.468 120.400 -0.183 0.000 2.097 82 K HA 0.026 4.359 4.320 0.022 0.000 0.206 82 K C 2.338 178.796 176.600 -0.236 0.000 1.049 82 K CA 1.739 57.761 56.287 -0.442 0.000 0.933 82 K CB -0.160 31.687 32.500 -1.089 0.000 0.717 82 K HN 0.340 nan 8.250 nan 0.000 0.442 83 F N 2.799 122.655 119.950 -0.155 0.000 2.095 83 F HA -0.223 4.318 4.527 0.023 0.000 0.298 83 F C 2.390 178.199 175.800 0.016 0.000 1.104 83 F CA 1.559 59.578 58.000 0.031 0.000 1.232 83 F CB -0.195 38.833 39.000 0.046 0.000 0.987 83 F HN 0.050 nan 8.300 nan 0.000 0.475 84 E N 0.549 120.707 120.200 -0.070 0.000 2.077 84 E HA -0.233 4.130 4.350 0.022 0.000 0.193 84 E C 2.451 178.979 176.600 -0.119 0.000 0.989 84 E CA 1.218 57.529 56.400 -0.149 0.000 0.800 84 E CB -0.247 29.428 29.700 -0.043 0.000 0.746 84 E HN 0.429 nan 8.360 nan 0.000 0.452 85 R N 0.058 120.515 120.500 -0.073 0.000 2.081 85 R HA -0.153 4.201 4.340 0.022 0.000 0.235 85 R C 2.592 178.885 176.300 -0.012 0.000 1.131 85 R CA 1.173 57.255 56.100 -0.030 0.000 0.960 85 R CB -0.409 29.871 30.300 -0.034 0.000 0.856 85 R HN 0.189 nan 8.270 nan 0.000 0.436 86 L N 1.013 122.229 121.223 -0.010 0.000 2.027 86 L HA -0.130 4.224 4.340 0.022 0.000 0.206 86 L C 2.037 178.856 176.870 -0.086 0.000 1.074 86 L CA 1.647 56.501 54.840 0.022 0.000 0.745 86 L CB -0.342 41.814 42.059 0.162 0.000 0.898 86 L HN 0.062 nan 8.230 nan 0.000 0.433 87 I N -0.974 119.466 120.570 -0.216 0.000 2.226 87 I HA -0.209 3.974 4.170 0.022 0.000 0.245 87 I C 2.545 178.572 176.117 -0.151 0.000 1.100 87 I CA 1.117 62.261 61.300 -0.260 0.000 1.374 87 I CB -1.087 36.621 38.000 -0.487 0.000 1.057 87 I HN 0.121 nan 8.210 nan 0.000 0.413 88 V N 1.280 121.137 119.914 -0.096 0.000 2.427 88 V HA -0.192 3.941 4.120 0.022 0.000 0.248 88 V C 2.813 178.973 176.094 0.109 0.000 1.051 88 V CA 1.523 63.829 62.300 0.011 0.000 1.048 88 V CB -0.935 30.927 31.823 0.065 0.000 0.666 88 V HN 0.430 nan 8.190 nan 0.000 0.456 89 A N -0.103 122.738 122.820 0.035 0.000 1.908 89 A HA -0.200 4.134 4.320 0.022 0.000 0.218 89 A C 2.176 179.605 177.584 -0.257 0.000 1.181 89 A CA 1.832 53.812 52.037 -0.095 0.000 0.627 89 A CB -0.578 18.351 19.000 -0.118 0.000 0.818 89 A HN 0.519 nan 8.150 nan 0.000 0.445 90 L N -1.074 120.045 121.223 -0.174 0.000 2.265 90 L HA -0.156 4.198 4.340 0.022 0.000 0.215 90 L C 2.338 179.132 176.870 -0.126 0.000 1.117 90 L CA 0.670 55.407 54.840 -0.172 0.000 0.782 90 L CB -0.363 41.618 42.059 -0.131 0.000 0.914 90 L HN 0.344 nan 8.230 nan 0.000 0.441 91 M N -1.567 117.985 119.600 -0.079 0.000 2.506 91 M HA 0.011 4.504 4.480 0.022 0.000 0.260 91 M C 0.244 176.468 176.300 -0.127 0.000 1.104 91 M CA 0.492 55.729 55.300 -0.105 0.000 1.112 91 M CB -0.617 31.900 32.600 -0.138 0.000 1.401 91 M HN -0.025 nan 8.290 nan 0.000 0.473 92 Y N 1.545 121.778 120.300 -0.113 0.000 2.377 92 Y HA 0.181 4.743 4.550 0.021 0.000 0.330 92 Y C -1.716 174.143 175.900 -0.068 0.000 1.108 92 Y CA -2.187 55.888 58.100 -0.043 0.000 1.308 92 Y CB -0.241 38.263 38.460 0.074 0.000 1.216 92 Y HN 0.071 nan 8.280 nan 0.000 0.518 93 P HA 0.025 nan 4.420 nan 0.000 0.270 93 P C -2.530 174.782 177.300 0.019 0.000 1.223 93 P CA -1.133 61.975 63.100 0.014 0.000 0.785 93 P CB -0.092 31.619 31.700 0.019 0.000 0.923 94 P HA -0.109 nan 4.420 nan 0.000 0.266 94 P C -0.223 176.846 177.300 -0.385 0.000 1.193 94 P CA 0.726 63.596 63.100 -0.382 0.000 0.770 94 P CB -0.087 31.159 31.700 -0.756 0.000 0.836 95 Y N -0.619 119.783 120.300 0.170 0.000 2.786 95 Y HA -0.332 4.233 4.550 0.024 0.000 0.482 95 Y C 2.242 178.245 175.900 0.171 0.000 1.231 95 Y CA 1.767 59.954 58.100 0.145 0.000 2.675 95 Y CB -2.287 36.239 38.460 0.110 0.000 0.944 95 Y HN 0.338 nan 8.280 nan 0.000 0.535 96 R N -0.506 120.177 120.500 0.304 0.000 2.120 96 R HA -0.169 4.184 4.340 0.022 0.000 0.234 96 R C 1.880 178.377 176.300 0.329 0.000 1.123 96 R CA 1.777 58.055 56.100 0.298 0.000 0.975 96 R CB -0.568 29.901 30.300 0.281 0.000 0.866 96 R HN 0.537 nan 8.270 nan 0.000 0.446 97 Y N 2.307 122.701 120.300 0.155 0.000 2.114 97 Y HA -0.220 4.341 4.550 0.020 0.000 0.284 97 Y C 1.811 177.712 175.900 0.002 0.000 1.143 97 Y CA 1.689 59.792 58.100 0.005 0.000 1.135 97 Y CB -0.276 38.195 38.460 0.019 0.000 0.980 97 Y HN -0.044 nan 8.280 nan 0.000 0.499 98 E N 0.162 120.339 120.200 -0.039 0.000 2.110 98 E HA -0.149 4.214 4.350 0.022 0.000 0.193 98 E C 2.385 178.997 176.600 0.020 0.000 0.988 98 E CA 1.395 57.738 56.400 -0.095 0.000 0.804 98 E CB -0.551 29.197 29.700 0.079 0.000 0.745 98 E HN 0.535 nan 8.360 nan 0.000 0.458 99 A N 1.339 124.261 122.820 0.171 0.000 1.908 99 A HA -0.272 4.061 4.320 0.022 0.000 0.218 99 A C 2.088 179.850 177.584 0.296 0.000 1.181 99 A CA 1.765 54.010 52.037 0.347 0.000 0.627 99 A CB -0.455 18.795 19.000 0.417 0.000 0.818 99 A HN 0.094 nan 8.150 nan 0.000 0.445 100 K N -0.449 120.038 120.400 0.145 0.000 2.026 100 K HA -0.174 4.160 4.320 0.022 0.000 0.208 100 K C 1.775 178.321 176.600 -0.091 0.000 1.048 100 K CA 1.538 57.840 56.287 0.024 0.000 0.929 100 K CB -0.220 32.161 32.500 -0.198 0.000 0.713 100 K HN 0.429 nan 8.250 nan 0.000 0.439 101 E N 1.041 121.116 120.200 -0.208 0.000 2.085 101 E HA -0.179 4.185 4.350 0.022 0.000 0.194 101 E C 2.222 178.779 176.600 -0.071 0.000 0.994 101 E CA 0.968 57.248 56.400 -0.199 0.000 0.801 101 E CB -0.228 29.269 29.700 -0.338 0.000 0.743 101 E HN 0.362 nan 8.360 nan 0.000 0.453 102 L N -0.162 121.064 121.223 0.004 0.000 2.056 102 L HA -0.189 4.164 4.340 0.022 0.000 0.207 102 L C 2.624 179.554 176.870 0.101 0.000 1.078 102 L CA 1.255 56.130 54.840 0.059 0.000 0.749 102 L CB -0.495 41.622 42.059 0.097 0.000 0.901 102 L HN 0.180 nan 8.230 nan 0.000 0.433 103 H N 0.280 119.354 119.070 0.008 0.000 2.319 103 H HA -0.202 4.367 4.556 0.022 0.000 0.299 103 H C 1.858 177.075 175.328 -0.185 0.000 1.092 103 H CA 2.101 58.024 56.048 -0.209 0.000 1.302 103 H CB 0.063 29.275 29.762 -0.916 0.000 1.373 103 H HN 0.218 nan 8.280 nan 0.000 0.497 104 D N -0.026 120.328 120.400 -0.076 0.000 2.182 104 D HA -0.123 4.531 4.640 0.022 0.000 0.201 104 D C 2.144 178.385 176.300 -0.099 0.000 0.986 104 D CA 1.235 55.182 54.000 -0.087 0.000 0.847 104 D CB -0.599 40.171 40.800 -0.049 0.000 0.942 104 D HN 0.568 nan 8.370 nan 0.000 0.467 105 A N -0.128 122.645 122.820 -0.078 0.000 2.019 105 A HA -0.089 4.245 4.320 0.022 0.000 0.219 105 A C 2.096 179.632 177.584 -0.080 0.000 1.164 105 A CA 1.120 53.119 52.037 -0.063 0.000 0.644 105 A CB -0.281 18.694 19.000 -0.042 0.000 0.805 105 A HN 0.191 nan 8.150 nan 0.000 0.449 106 M N -1.215 118.313 119.600 -0.120 0.000 2.421 106 M HA 0.058 4.552 4.480 0.022 0.000 0.258 106 M C 1.833 178.028 176.300 -0.175 0.000 1.122 106 M CA 0.833 56.057 55.300 -0.127 0.000 1.078 106 M CB 0.288 32.825 32.600 -0.105 0.000 1.380 106 M HN 0.519 nan 8.290 nan 0.000 0.499 107 K N 0.352 120.593 120.400 -0.265 0.000 2.418 107 K HA 0.162 4.496 4.320 0.022 0.000 0.195 107 K C 0.939 177.457 176.600 -0.136 0.000 1.035 107 K CA 0.698 56.823 56.287 -0.270 0.000 1.003 107 K CB 0.119 32.366 32.500 -0.420 0.000 0.793 107 K HN 0.172 nan 8.250 nan 0.000 0.494 108 G N 1.354 110.092 108.800 -0.103 0.000 2.574 108 G HA2 0.354 4.328 3.960 0.022 0.000 0.248 108 G HA3 0.354 4.328 3.960 0.022 0.000 0.248 108 G C -1.172 173.698 174.900 -0.049 0.000 1.422 108 G CA -0.843 44.219 45.100 -0.062 0.000 1.051 108 G HN 0.125 nan 8.290 nan 0.000 0.560 109 L N 1.170 122.372 121.223 -0.035 0.000 2.278 109 L HA 0.571 4.925 4.340 0.022 0.000 0.287 109 L C 0.777 177.630 176.870 -0.028 0.000 1.072 109 L CA 1.300 56.123 54.840 -0.028 0.000 0.819 109 L CB 0.135 42.182 42.059 -0.020 0.000 1.176 109 L HN 1.424 nan 8.230 nan 0.000 0.435 110 G N 2.939 111.722 108.800 -0.029 0.000 2.746 110 G HA2 -0.139 3.834 3.960 0.022 0.000 0.685 110 G HA3 -0.139 3.834 3.960 0.022 0.000 0.685 110 G C -0.529 174.350 174.900 -0.034 0.000 1.350 110 G CA -0.475 44.608 45.100 -0.027 0.000 0.837 110 G HN 0.695 nan 8.290 nan 0.000 0.564 111 T N 1.213 115.748 114.554 -0.031 0.000 2.807 111 T HA 0.544 4.908 4.350 0.022 0.000 0.279 111 T C 0.363 175.046 174.700 -0.028 0.000 0.993 111 T CA -0.622 61.456 62.100 -0.036 0.000 0.970 111 T CB 1.486 70.333 68.868 -0.035 0.000 0.950 111 T HN 0.568 nan 8.240 nan 0.000 0.441 112 K N 2.992 123.374 120.400 -0.029 0.000 2.222 112 K HA 0.157 4.490 4.320 0.022 0.000 0.243 112 K C 0.951 177.542 176.600 -0.015 0.000 1.160 112 K CA -0.163 56.113 56.287 -0.019 0.000 1.090 112 K CB 0.476 32.965 32.500 -0.018 0.000 1.694 112 K HN 0.645 nan 8.250 nan 0.000 0.361 113 E N 0.680 120.872 120.200 -0.014 0.000 2.153 113 E HA -0.164 4.200 4.350 0.022 0.000 0.194 113 E C 2.061 178.659 176.600 -0.003 0.000 0.988 113 E CA 1.021 57.412 56.400 -0.014 0.000 0.811 113 E CB 0.073 29.762 29.700 -0.017 0.000 0.746 113 E HN 0.732 nan 8.360 nan 0.000 0.466 114 G N 1.036 109.840 108.800 0.006 0.000 2.442 114 G HA2 -0.246 3.727 3.960 0.022 0.000 0.219 114 G HA3 -0.246 3.727 3.960 0.022 0.000 0.219 114 G C 1.730 176.654 174.900 0.040 0.000 1.141 114 G CA 0.719 45.834 45.100 0.025 0.000 0.763 114 G HN 0.125 nan 8.290 nan 0.000 0.554 115 V N 1.157 121.087 119.914 0.026 0.000 2.307 115 V HA -0.142 3.991 4.120 0.022 0.000 0.245 115 V C 2.784 178.893 176.094 0.025 0.000 1.045 115 V CA 1.582 63.899 62.300 0.028 0.000 1.024 115 V CB -0.366 31.458 31.823 0.002 0.000 0.651 115 V HN 0.410 nan 8.190 nan 0.000 0.449 116 I N -0.433 120.141 120.570 0.006 0.000 2.252 116 I HA -0.233 3.951 4.170 0.022 0.000 0.245 116 I C 2.303 178.422 176.117 0.004 0.000 1.102 116 I CA 1.686 62.983 61.300 -0.004 0.000 1.385 116 I CB -0.375 37.611 38.000 -0.023 0.000 1.064 116 I HN 0.217 nan 8.210 nan 0.000 0.414 117 I N 0.744 121.319 120.570 0.009 0.000 2.163 117 I HA -0.328 3.856 4.170 0.022 0.000 0.243 117 I C 2.735 178.865 176.117 0.020 0.000 1.085 117 I CA 1.679 62.982 61.300 0.005 0.000 1.347 117 I CB -0.439 37.564 38.000 0.006 0.000 1.044 117 I HN 0.322 nan 8.210 nan 0.000 0.408 118 E N 1.535 121.782 120.200 0.077 0.000 2.038 118 E HA -0.251 4.113 4.350 0.022 0.000 0.195 118 E C 2.321 179.003 176.600 0.136 0.000 1.000 118 E CA 1.742 58.237 56.400 0.159 0.000 0.803 118 E CB -0.098 29.742 29.700 0.233 0.000 0.750 118 E HN 0.488 nan 8.360 nan 0.000 0.448 119 I N 0.357 120.993 120.570 0.110 0.000 2.202 119 I HA -0.249 3.934 4.170 0.022 0.000 0.242 119 I C 2.369 178.527 176.117 0.067 0.000 1.091 119 I CA 0.511 61.876 61.300 0.109 0.000 1.368 119 I CB -0.157 37.887 38.000 0.073 0.000 1.058 119 I HN 0.179 nan 8.210 nan 0.000 0.410 120 L N 0.711 121.949 121.223 0.025 0.000 2.141 120 L HA -0.112 4.242 4.340 0.022 0.000 0.209 120 L C 2.546 179.406 176.870 -0.017 0.000 1.094 120 L CA 1.896 56.736 54.840 0.001 0.000 0.763 120 L CB -1.000 41.048 42.059 -0.018 0.000 0.908 120 L HN 0.185 nan 8.230 nan 0.000 0.437 121 A N -1.460 121.334 122.820 -0.044 0.000 2.021 121 A HA -0.060 4.274 4.320 0.022 0.000 0.216 121 A C 2.341 179.847 177.584 -0.129 0.000 1.163 121 A CA 1.259 53.234 52.037 -0.103 0.000 0.676 121 A CB -0.416 18.483 19.000 -0.167 0.000 0.818 121 A HN 0.468 nan 8.150 nan 0.000 0.453 122 S N -1.501 114.153 115.700 -0.078 0.000 2.517 122 S HA 0.287 4.770 4.470 0.022 0.000 0.214 122 S C 0.739 175.405 174.600 0.109 0.000 0.991 122 S CA -0.392 57.782 58.200 -0.043 0.000 0.906 122 S CB 0.087 63.304 63.200 0.028 0.000 0.789 122 S HN 0.275 nan 8.310 nan 0.000 0.513 123 R N 3.107 123.667 120.500 0.101 0.000 2.500 123 R HA 0.524 4.878 4.340 0.022 0.000 0.277 123 R C 0.579 176.914 176.300 0.059 0.000 1.026 123 R CA -0.156 56.013 56.100 0.114 0.000 1.058 123 R CB 0.671 31.041 30.300 0.117 0.000 1.078 123 R HN 0.464 nan 8.270 nan 0.000 0.509 124 T N -1.427 113.163 114.554 0.061 0.000 2.788 124 T HA 0.133 4.496 4.350 0.022 0.000 0.287 124 T C 1.214 175.919 174.700 0.008 0.000 1.007 124 T CA -0.629 61.488 62.100 0.030 0.000 1.005 124 T CB 0.773 69.662 68.868 0.035 0.000 1.012 124 T HN 0.455 nan 8.240 nan 0.000 0.530 125 K N 1.203 121.600 120.400 -0.005 0.000 2.063 125 K HA -0.175 4.158 4.320 0.022 0.000 0.208 125 K C 1.912 178.493 176.600 -0.032 0.000 1.048 125 K CA 2.280 58.556 56.287 -0.017 0.000 0.928 125 K CB -0.773 31.716 32.500 -0.017 0.000 0.713 125 K HN 0.764 nan 8.250 nan 0.000 0.442 126 N N -0.329 118.351 118.700 -0.034 0.000 2.188 126 N HA -0.120 4.634 4.740 0.022 0.000 0.184 126 N C 1.819 177.250 175.510 -0.132 0.000 1.018 126 N CA 1.091 54.102 53.050 -0.064 0.000 0.858 126 N CB -0.038 38.423 38.487 -0.043 0.000 0.989 126 N HN 0.300 nan 8.380 nan 0.000 0.426 127 Q N 0.701 120.437 119.800 -0.105 0.000 2.050 127 Q HA -0.078 4.276 4.340 0.022 0.000 0.202 127 Q C 2.052 177.965 176.000 -0.145 0.000 0.980 127 Q CA 0.997 56.697 55.803 -0.171 0.000 0.840 127 Q CB -0.132 28.633 28.738 0.046 0.000 0.898 127 Q HN 0.419 nan 8.270 nan 0.000 0.424 128 L N 0.334 121.525 121.223 -0.053 0.000 2.083 128 L HA -0.190 4.163 4.340 0.022 0.000 0.209 128 L C 2.693 179.534 176.870 -0.049 0.000 1.083 128 L CA 1.006 55.829 54.840 -0.028 0.000 0.752 128 L CB -0.442 41.608 42.059 -0.015 0.000 0.899 128 L HN 0.227 nan 8.230 nan 0.000 0.433 129 R N 0.223 120.679 120.500 -0.073 0.000 2.081 129 R HA -0.176 4.177 4.340 0.022 0.000 0.235 129 R C 2.059 178.313 176.300 -0.078 0.000 1.131 129 R CA 1.413 57.475 56.100 -0.063 0.000 0.960 129 R CB -0.011 30.251 30.300 -0.064 0.000 0.856 129 R HN 0.334 nan 8.270 nan 0.000 0.436 130 E N 0.590 120.685 120.200 -0.174 0.000 2.106 130 E HA -0.146 4.217 4.350 0.022 0.000 0.192 130 E C 2.105 178.683 176.600 -0.038 0.000 0.984 130 E CA 0.985 57.263 56.400 -0.205 0.000 0.806 130 E CB -0.190 29.115 29.700 -0.658 0.000 0.750 130 E HN 0.454 nan 8.360 nan 0.000 0.458 131 I N 0.634 121.201 120.570 -0.005 0.000 2.252 131 I HA -0.256 3.928 4.170 0.022 0.000 0.245 131 I C 2.571 178.774 176.117 0.143 0.000 1.102 131 I CA 0.936 62.318 61.300 0.136 0.000 1.385 131 I CB -0.205 37.876 38.000 0.135 0.000 1.064 131 I HN 0.069 nan 8.210 nan 0.000 0.414 132 M N 0.186 119.829 119.600 0.072 0.000 2.117 132 M HA -0.252 4.241 4.480 0.022 0.000 0.262 132 M C 2.381 178.755 176.300 0.124 0.000 1.065 132 M CA 1.792 57.137 55.300 0.075 0.000 1.114 132 M CB -0.332 32.278 32.600 0.017 0.000 1.361 132 M HN 0.094 nan 8.290 nan 0.000 0.408 133 K N 0.530 120.981 120.400 0.086 0.000 2.057 133 K HA -0.101 4.232 4.320 0.022 0.000 0.206 133 K C 1.901 178.565 176.600 0.107 0.000 1.050 133 K CA 1.483 57.819 56.287 0.080 0.000 0.935 133 K CB -0.128 32.399 32.500 0.044 0.000 0.715 133 K HN 0.243 nan 8.250 nan 0.000 0.439 134 A N 0.170 123.070 122.820 0.134 0.000 1.902 134 A HA -0.190 4.144 4.320 0.022 0.000 0.217 134 A C 2.100 179.767 177.584 0.139 0.000 1.181 134 A CA 1.472 53.589 52.037 0.133 0.000 0.623 134 A CB -0.965 18.149 19.000 0.191 0.000 0.818 134 A HN 0.589 nan 8.150 nan 0.000 0.443 135 Y N 0.271 120.643 120.300 0.119 0.000 2.181 135 Y HA -0.183 4.381 4.550 0.023 0.000 0.288 135 Y C 2.386 178.383 175.900 0.161 0.000 1.146 135 Y CA 2.222 60.455 58.100 0.221 0.000 1.164 135 Y CB -0.134 38.454 38.460 0.214 0.000 0.982 135 Y HN 0.470 nan 8.280 nan 0.000 0.515 136 E N -0.154 120.227 120.200 0.301 0.000 2.106 136 E HA -0.208 4.155 4.350 0.022 0.000 0.192 136 E C 1.970 178.589 176.600 0.030 0.000 0.984 136 E CA 1.204 57.713 56.400 0.180 0.000 0.806 136 E CB -0.013 29.780 29.700 0.155 0.000 0.750 136 E HN 0.633 nan 8.360 nan 0.000 0.458 137 E N 0.217 120.413 120.200 -0.007 0.000 2.110 137 E HA -0.177 4.187 4.350 0.022 0.000 0.193 137 E C 1.484 177.973 176.600 -0.186 0.000 0.988 137 E CA 1.242 57.602 56.400 -0.067 0.000 0.804 137 E CB 0.124 29.799 29.700 -0.041 0.000 0.745 137 E HN 0.200 nan 8.360 nan 0.000 0.458 138 D N -1.163 119.014 120.400 -0.371 0.000 2.301 138 D HA -0.036 4.618 4.640 0.022 0.000 0.206 138 D C 0.789 176.533 176.300 -0.928 0.000 0.979 138 D CA 0.881 54.443 54.000 -0.730 0.000 0.874 138 D CB 0.273 40.402 40.800 -1.118 0.000 0.968 138 D HN 0.249 nan 8.370 nan 0.000 0.510 139 Y N -0.942 119.197 120.300 -0.269 0.000 2.527 139 Y HA 0.349 4.911 4.550 0.021 0.000 0.247 139 Y C 1.701 177.523 175.900 -0.131 0.000 1.138 139 Y CA -0.090 57.816 58.100 -0.323 0.000 1.228 139 Y CB 0.633 38.694 38.460 -0.665 0.000 1.252 139 Y HN -0.048 nan 8.280 nan 0.000 0.531 140 G N 1.220 110.026 108.800 0.011 0.000 2.166 140 G HA2 -0.268 3.705 3.960 0.022 0.000 0.260 140 G HA3 -0.268 3.705 3.960 0.022 0.000 0.260 140 G C 0.139 175.103 174.900 0.106 0.000 0.986 140 G CA 0.615 45.745 45.100 0.050 0.000 0.683 140 G HN 0.516 nan 8.290 nan 0.000 0.527 141 S N -1.493 114.314 115.700 0.179 0.000 2.627 141 S HA 0.798 5.282 4.470 0.022 0.000 0.283 141 S C -0.179 174.615 174.600 0.324 0.000 1.127 141 S CA 0.244 58.578 58.200 0.223 0.000 0.863 141 S CB 1.949 65.291 63.200 0.238 0.000 1.121 141 S HN 1.649 nan 8.310 nan 0.000 0.479 142 S N 0.724 116.553 115.700 0.214 0.000 2.548 142 S HA 0.245 4.729 4.470 0.022 0.000 0.277 142 S C 0.917 175.561 174.600 0.074 0.000 1.315 142 S CA -0.776 57.517 58.200 0.155 0.000 1.050 142 S CB 0.494 63.738 63.200 0.073 0.000 0.918 142 S HN 0.865 nan 8.310 nan 0.000 0.497 143 L N 4.510 125.654 121.223 -0.131 0.000 2.046 143 L HA 0.003 4.356 4.340 0.022 0.000 0.208 143 L C 2.459 179.173 176.870 -0.259 0.000 1.077 143 L CA 2.619 57.123 54.840 -0.560 0.000 0.747 143 L CB -1.214 40.456 42.059 -0.648 0.000 0.896 143 L HN 1.017 nan 8.230 nan 0.000 0.432 144 E N -0.639 119.481 120.200 -0.133 0.000 2.110 144 E HA -0.267 4.096 4.350 0.022 0.000 0.193 144 E C 1.956 178.525 176.600 -0.051 0.000 0.988 144 E CA 1.655 58.007 56.400 -0.080 0.000 0.804 144 E CB -0.262 29.410 29.700 -0.048 0.000 0.745 144 E HN 0.681 nan 8.360 nan 0.000 0.458 145 E N 0.065 120.251 120.200 -0.024 0.000 2.106 145 E HA -0.164 4.199 4.350 0.022 0.000 0.192 145 E C 1.717 178.317 176.600 0.001 0.000 0.984 145 E CA 1.143 57.543 56.400 0.000 0.000 0.806 145 E CB 0.045 29.762 29.700 0.028 0.000 0.750 145 E HN 0.346 nan 8.360 nan 0.000 0.458 146 D N 0.581 120.983 120.400 0.003 0.000 2.117 146 D HA -0.108 4.546 4.640 0.022 0.000 0.198 146 D C 1.925 178.207 176.300 -0.029 0.000 0.982 146 D CA 0.758 54.765 54.000 0.012 0.000 0.828 146 D CB -0.102 40.739 40.800 0.069 0.000 0.967 146 D HN 0.162 nan 8.370 nan 0.000 0.464 147 I N 0.693 121.224 120.570 -0.065 0.000 2.226 147 I HA -0.275 3.908 4.170 0.022 0.000 0.245 147 I C 2.440 178.532 176.117 -0.043 0.000 1.100 147 I CA 1.020 62.283 61.300 -0.062 0.000 1.374 147 I CB -0.147 37.805 38.000 -0.080 0.000 1.057 147 I HN -0.011 nan 8.210 nan 0.000 0.413 148 Q N 0.303 120.081 119.800 -0.036 0.000 2.096 148 Q HA -0.236 4.117 4.340 0.022 0.000 0.204 148 Q C 2.351 178.336 176.000 -0.025 0.000 0.982 148 Q CA 1.972 57.759 55.803 -0.028 0.000 0.850 148 Q CB -0.234 28.492 28.738 -0.021 0.000 0.901 148 Q HN 0.609 nan 8.270 nan 0.000 0.422 149 A N 0.184 122.992 122.820 -0.019 0.000 1.970 149 A HA -0.140 4.193 4.320 0.022 0.000 0.216 149 A C 1.485 179.055 177.584 -0.022 0.000 1.170 149 A CA 1.527 53.554 52.037 -0.016 0.000 0.645 149 A CB -0.061 18.936 19.000 -0.006 0.000 0.816 149 A HN 0.279 nan 8.150 nan 0.000 0.447 150 D N -1.001 119.383 120.400 -0.027 0.000 2.346 150 D HA 0.045 4.698 4.640 0.022 0.000 0.206 150 D C 0.858 177.138 176.300 -0.034 0.000 1.001 150 D CA 1.190 55.171 54.000 -0.031 0.000 0.871 150 D CB 0.236 41.014 40.800 -0.036 0.000 0.943 150 D HN 0.477 nan 8.370 nan 0.000 0.518 151 T N -2.314 112.219 114.554 -0.036 0.000 2.942 151 T HA 0.739 5.103 4.350 0.022 0.000 0.289 151 T C -0.143 174.532 174.700 -0.042 0.000 1.044 151 T CA -0.650 61.428 62.100 -0.037 0.000 1.023 151 T CB 1.940 70.786 68.868 -0.036 0.000 1.123 151 T HN 0.002 nan 8.240 nan 0.000 0.512 152 S N -0.744 114.927 115.700 -0.049 0.000 2.671 152 S HA 0.902 5.385 4.470 0.022 0.000 0.277 152 S C 0.579 175.125 174.600 -0.090 0.000 1.165 152 S CA -0.257 57.903 58.200 -0.066 0.000 0.822 152 S CB 1.000 64.161 63.200 -0.065 0.000 1.150 152 S HN 2.379 nan 8.310 nan 0.000 0.479 153 G N 0.668 109.381 108.800 -0.144 0.000 2.539 153 G HA2 -0.266 3.707 3.960 0.022 0.000 0.256 153 G HA3 -0.266 3.707 3.960 0.022 0.000 0.256 153 G C 0.078 174.840 174.900 -0.230 0.000 1.233 153 G CA 0.581 45.526 45.100 -0.258 0.000 0.936 153 G HN 0.995 nan 8.290 nan 0.000 0.571 154 Y N -0.108 120.165 120.300 -0.045 0.000 2.395 154 Y HA 0.196 4.759 4.550 0.022 0.000 0.293 154 Y C 2.858 178.729 175.900 -0.050 0.000 1.123 154 Y CA 1.363 59.436 58.100 -0.045 0.000 1.227 154 Y CB -0.540 37.886 38.460 -0.056 0.000 1.012 154 Y HN 0.490 nan 8.280 nan 0.000 0.552 155 L N 0.426 121.689 121.223 0.067 0.000 2.012 155 L HA -0.190 4.164 4.340 0.022 0.000 0.210 155 L C 2.433 179.307 176.870 0.007 0.000 1.073 155 L CA 1.977 56.827 54.840 0.017 0.000 0.748 155 L CB -0.730 41.320 42.059 -0.015 0.000 0.891 155 L HN 0.162 nan 8.230 nan 0.000 0.431 156 E N -0.222 119.973 120.200 -0.009 0.000 2.097 156 E HA -0.258 4.105 4.350 0.022 0.000 0.196 156 E C 2.245 178.844 176.600 -0.001 0.000 1.000 156 E CA 1.268 57.657 56.400 -0.017 0.000 0.804 156 E CB -0.037 29.642 29.700 -0.035 0.000 0.740 156 E HN 0.464 nan 8.360 nan 0.000 0.454 157 R N 0.378 120.894 120.500 0.026 0.000 2.073 157 R HA -0.081 4.272 4.340 0.022 0.000 0.234 157 R C 2.601 178.925 176.300 0.039 0.000 1.134 157 R CA 0.987 57.116 56.100 0.048 0.000 0.952 157 R CB -0.946 29.425 30.300 0.118 0.000 0.850 157 R HN 0.350 nan 8.270 nan 0.000 0.433 158 I N 0.991 121.587 120.570 0.042 0.000 2.315 158 I HA -0.228 3.955 4.170 0.022 0.000 0.248 158 I C 2.041 178.158 176.117 0.000 0.000 1.117 158 I CA 1.038 62.351 61.300 0.020 0.000 1.404 158 I CB 0.047 38.056 38.000 0.016 0.000 1.071 158 I HN 0.080 nan 8.210 nan 0.000 0.419 159 L N -0.386 120.833 121.223 -0.007 0.000 2.027 159 L HA -0.193 4.160 4.340 0.022 0.000 0.206 159 L C 2.548 179.403 176.870 -0.025 0.000 1.074 159 L CA 0.941 55.769 54.840 -0.020 0.000 0.745 159 L CB -0.714 41.329 42.059 -0.027 0.000 0.898 159 L HN 0.086 nan 8.230 nan 0.000 0.433 160 V N -0.711 119.191 119.914 -0.020 0.000 2.407 160 V HA -0.360 3.774 4.120 0.022 0.000 0.248 160 V C 2.655 178.738 176.094 -0.017 0.000 1.055 160 V CA 1.924 64.211 62.300 -0.022 0.000 1.049 160 V CB -0.299 31.514 31.823 -0.017 0.000 0.662 160 V HN 0.653 nan 8.190 nan 0.000 0.455 161 c N -0.344 118.250 118.600 -0.009 0.000 2.425 161 c HA -0.119 4.464 4.570 0.022 0.000 0.277 161 c C 2.573 176.653 174.090 -0.016 0.000 1.280 161 c CA 0.969 57.292 56.329 -0.009 0.000 1.744 161 c CB -1.154 41.355 42.510 -0.001 0.000 1.989 161 c HN 0.576 nan 8.230 nan 0.000 0.491 162 L N 0.202 121.414 121.223 -0.018 0.000 2.191 162 L HA -0.122 4.232 4.340 0.022 0.000 0.212 162 L C 2.443 179.298 176.870 -0.025 0.000 1.103 162 L CA 1.239 56.066 54.840 -0.023 0.000 0.769 162 L CB -0.432 41.611 42.059 -0.025 0.000 0.908 162 L HN 0.413 nan 8.230 nan 0.000 0.438 163 L N -1.328 119.878 121.223 -0.028 0.000 2.209 163 L HA -0.041 4.313 4.340 0.022 0.000 0.207 163 L C 1.167 178.021 176.870 -0.026 0.000 1.094 163 L CA 0.347 55.168 54.840 -0.031 0.000 0.790 163 L CB -0.109 41.925 42.059 -0.041 0.000 0.932 163 L HN 0.218 nan 8.230 nan 0.000 0.447 164 Q N 0.972 120.759 119.800 -0.023 0.000 2.844 164 Q HA 0.175 4.528 4.340 0.022 0.000 0.235 164 Q C 0.974 176.962 176.000 -0.020 0.000 1.336 164 Q CA 0.638 56.429 55.803 -0.019 0.000 1.026 164 Q CB 0.441 29.170 28.738 -0.016 0.000 1.513 164 Q HN 0.456 nan 8.270 nan 0.000 0.577 165 G N 2.449 111.237 108.800 -0.020 0.000 3.099 165 G HA2 -0.449 3.524 3.960 0.022 0.000 0.331 165 G HA3 -0.449 3.524 3.960 0.022 0.000 0.331 165 G C 0.272 175.157 174.900 -0.024 0.000 1.216 165 G CA 0.868 45.955 45.100 -0.022 0.000 0.977 165 G HN 1.174 nan 8.290 nan 0.000 0.600 166 S N 0.278 115.963 115.700 -0.026 0.000 3.667 166 S HA -0.160 4.324 4.470 0.022 0.000 0.405 166 S C 0.704 175.286 174.600 -0.030 0.000 0.913 166 S CA 2.144 60.327 58.200 -0.030 0.000 1.288 166 S CB -1.213 61.971 63.200 -0.026 0.000 0.905 166 S HN 1.829 nan 8.310 nan 0.000 0.550 167 R N 0.999 121.480 120.500 -0.032 0.000 2.867 167 R HA 0.842 5.195 4.340 0.022 0.000 0.227 167 R C 0.095 176.376 176.300 -0.031 0.000 1.372 167 R CA 0.286 56.370 56.100 -0.027 0.000 1.083 167 R CB 0.385 30.671 30.300 -0.023 0.000 1.596 167 R HN 0.400 nan 8.270 nan 0.000 0.522 168 D N -2.169 118.217 120.400 -0.022 0.000 1.478 168 D HA -0.042 4.611 4.640 0.022 0.000 0.685 168 D C -0.821 175.476 176.300 -0.005 0.000 0.911 168 D CA -0.162 53.827 54.000 -0.018 0.000 1.182 168 D CB -0.846 39.944 40.800 -0.017 0.000 2.087 168 D HN 0.507 nan 8.370 nan 0.000 0.404 169 D N 1.903 122.302 120.400 -0.002 0.000 3.421 169 D HA -0.054 4.599 4.640 0.022 0.000 0.191 169 D C 0.233 176.540 176.300 0.012 0.000 1.267 169 D CA 0.587 54.591 54.000 0.006 0.000 0.702 169 D CB -0.436 40.365 40.800 0.002 0.000 0.925 169 D HN 0.134 nan 8.370 nan 0.000 0.424 170 V N -0.255 119.669 119.914 0.017 0.000 3.369 170 V HA 0.650 4.783 4.120 0.022 0.000 0.309 170 V C 1.086 177.205 176.094 0.042 0.000 1.069 170 V CA -0.544 61.771 62.300 0.026 0.000 1.042 170 V CB 1.757 33.594 31.823 0.023 0.000 1.192 170 V HN 0.434 nan 8.190 nan 0.000 0.447 171 S N -0.077 115.661 115.700 0.065 0.000 2.748 171 S HA 0.381 4.864 4.470 0.022 0.000 0.299 171 S C 0.797 175.449 174.600 0.088 0.000 1.119 171 S CA 0.147 58.408 58.200 0.101 0.000 0.997 171 S CB 1.306 64.602 63.200 0.159 0.000 1.223 171 S HN 1.093 nan 8.310 nan 0.000 0.541 172 S N -1.194 114.566 115.700 0.100 0.000 2.535 172 S HA 0.331 4.814 4.470 0.022 0.000 0.214 172 S C -0.287 174.265 174.600 -0.080 0.000 0.980 172 S CA -0.488 57.704 58.200 -0.012 0.000 0.907 172 S CB -0.694 62.459 63.200 -0.077 0.000 0.790 172 S HN 0.503 nan 8.310 nan 0.000 0.510 173 F N 2.597 122.547 119.950 0.001 0.000 2.444 173 F HA 0.464 4.999 4.527 0.014 0.000 0.360 173 F C 0.015 175.821 175.800 0.010 0.000 1.106 173 F CA -0.521 57.480 58.000 0.002 0.000 1.170 173 F CB 1.099 40.101 39.000 0.003 0.000 1.113 173 F HN -0.088 nan 8.300 nan 0.000 0.521 174 V N 3.322 123.302 119.914 0.110 0.000 2.483 174 V HA 0.159 4.292 4.120 0.022 0.000 0.295 174 V C -0.217 175.936 176.094 0.099 0.000 1.035 174 V CA -0.985 61.363 62.300 0.081 0.000 0.896 174 V CB 1.737 33.529 31.823 -0.051 0.000 0.986 174 V HN 0.494 nan 8.190 nan 0.000 0.447 175 D N 6.784 127.256 120.400 0.121 0.000 2.344 175 D HA 0.176 4.830 4.640 0.022 0.000 0.253 175 D C -1.286 175.031 176.300 0.028 0.000 1.255 175 D CA -1.818 52.237 54.000 0.093 0.000 0.894 175 D CB 1.864 42.733 40.800 0.115 0.000 1.067 175 D HN 0.248 nan 8.370 nan 0.000 0.492 176 P HA -0.096 nan 4.420 nan 0.000 0.219 176 P C 1.031 178.320 177.300 -0.018 0.000 1.150 176 P CA 0.714 63.797 63.100 -0.028 0.000 0.814 176 P CB 0.240 31.932 31.700 -0.014 0.000 0.787 177 A N -0.042 122.783 122.820 0.009 0.000 1.898 177 A HA -0.132 4.201 4.320 0.022 0.000 0.216 177 A C 2.205 179.805 177.584 0.026 0.000 1.181 177 A CA 1.374 53.419 52.037 0.014 0.000 0.620 177 A CB -1.547 17.464 19.000 0.019 0.000 0.819 177 A HN 0.191 nan 8.150 nan 0.000 0.442 178 L N -0.558 120.697 121.223 0.054 0.000 2.109 178 L HA 0.094 4.447 4.340 0.022 0.000 0.207 178 L C 2.610 179.548 176.870 0.113 0.000 1.086 178 L CA 1.820 56.722 54.840 0.104 0.000 0.760 178 L CB -0.592 41.566 42.059 0.164 0.000 0.910 178 L HN 0.315 nan 8.230 nan 0.000 0.437 179 A N -0.551 122.261 122.820 -0.014 0.000 1.902 179 A HA -0.202 4.132 4.320 0.022 0.000 0.217 179 A C 2.219 179.765 177.584 -0.065 0.000 1.181 179 A CA 1.941 53.857 52.037 -0.201 0.000 0.623 179 A CB -0.961 17.816 19.000 -0.373 0.000 0.818 179 A HN 0.449 nan 8.150 nan 0.000 0.443 180 L N -0.696 120.506 121.223 -0.036 0.000 2.056 180 L HA -0.155 4.199 4.340 0.022 0.000 0.207 180 L C 2.478 179.358 176.870 0.016 0.000 1.078 180 L CA 2.566 57.399 54.840 -0.011 0.000 0.749 180 L CB -0.654 41.397 42.059 -0.014 0.000 0.901 180 L HN 0.456 nan 8.230 nan 0.000 0.433 181 Q N -0.318 119.498 119.800 0.026 0.000 2.084 181 Q HA -0.211 4.143 4.340 0.022 0.000 0.202 181 Q C 1.859 177.886 176.000 0.044 0.000 0.978 181 Q CA 2.052 57.877 55.803 0.036 0.000 0.844 181 Q CB -0.342 28.416 28.738 0.034 0.000 0.898 181 Q HN 0.529 nan 8.270 nan 0.000 0.426 182 D N -0.451 119.984 120.400 0.058 0.000 2.123 182 D HA -0.138 4.515 4.640 0.022 0.000 0.196 182 D C 1.581 177.909 176.300 0.047 0.000 0.992 182 D CA 1.598 55.631 54.000 0.055 0.000 0.833 182 D CB -0.378 40.497 40.800 0.125 0.000 0.954 182 D HN 0.395 nan 8.370 nan 0.000 0.455 183 A N 0.440 123.303 122.820 0.073 0.000 1.898 183 A HA -0.208 4.125 4.320 0.022 0.000 0.216 183 A C 2.152 179.843 177.584 0.178 0.000 1.181 183 A CA 1.676 53.803 52.037 0.149 0.000 0.620 183 A CB -0.587 18.490 19.000 0.128 0.000 0.819 183 A HN 0.126 nan 8.150 nan 0.000 0.442 184 Q N 0.288 120.153 119.800 0.108 0.000 2.084 184 Q HA -0.182 4.172 4.340 0.022 0.000 0.202 184 Q C 1.273 177.360 176.000 0.146 0.000 0.978 184 Q CA 2.151 58.035 55.803 0.133 0.000 0.844 184 Q CB -0.317 28.470 28.738 0.081 0.000 0.898 184 Q HN 0.611 nan 8.270 nan 0.000 0.426 185 D N -0.576 119.868 120.400 0.073 0.000 2.144 185 D HA -0.100 4.554 4.640 0.022 0.000 0.200 185 D C 1.781 178.067 176.300 -0.024 0.000 0.978 185 D CA 0.803 54.816 54.000 0.022 0.000 0.833 185 D CB -0.068 40.724 40.800 -0.013 0.000 0.961 185 D HN 0.302 nan 8.370 nan 0.000 0.470 186 L N -0.324 120.863 121.223 -0.060 0.000 2.093 186 L HA -0.180 4.173 4.340 0.022 0.000 0.208 186 L C 2.394 179.311 176.870 0.079 0.000 1.085 186 L CA 0.837 55.504 54.840 -0.288 0.000 0.755 186 L CB -0.405 41.395 42.059 -0.432 0.000 0.904 186 L HN 0.054 nan 8.230 nan 0.000 0.435 187 Y N 0.962 121.384 120.300 0.202 0.000 2.114 187 Y HA -0.251 4.312 4.550 0.022 0.000 0.284 187 Y C 2.512 178.487 175.900 0.125 0.000 1.143 187 Y CA 1.161 59.404 58.100 0.238 0.000 1.135 187 Y CB -0.501 38.011 38.460 0.085 0.000 0.980 187 Y HN 0.088 nan 8.280 nan 0.000 0.499 188 A N 0.486 123.313 122.820 0.012 0.000 1.940 188 A HA -0.138 4.195 4.320 0.022 0.000 0.219 188 A C 2.443 180.004 177.584 -0.038 0.000 1.176 188 A CA 2.106 54.091 52.037 -0.087 0.000 0.631 188 A CB -1.491 17.504 19.000 -0.009 0.000 0.814 188 A HN 0.605 nan 8.150 nan 0.000 0.446 189 A N -0.665 122.172 122.820 0.029 0.000 1.930 189 A HA 0.159 4.492 4.320 0.022 0.000 0.217 189 A C 2.349 180.042 177.584 0.183 0.000 1.175 189 A CA 1.786 53.882 52.037 0.099 0.000 0.627 189 A CB -1.195 17.870 19.000 0.110 0.000 0.815 189 A HN 0.727 nan 8.150 nan 0.000 0.443 190 G N -1.040 107.907 108.800 0.244 0.000 2.448 190 G HA2 -0.069 3.905 3.960 0.022 0.000 0.218 190 G HA3 -0.069 3.905 3.960 0.022 0.000 0.218 190 G C 1.299 176.228 174.900 0.048 0.000 1.135 190 G CA 0.970 46.198 45.100 0.214 0.000 0.784 190 G HN 0.455 nan 8.290 nan 0.000 0.543 191 E N 0.235 120.403 120.200 -0.054 0.000 2.478 191 E HA 0.086 4.450 4.350 0.022 0.000 0.194 191 E C 1.069 177.629 176.600 -0.067 0.000 1.045 191 E CA 0.001 56.329 56.400 -0.120 0.000 0.868 191 E CB 0.071 29.595 29.700 -0.292 0.000 0.885 191 E HN 0.646 nan 8.360 nan 0.000 0.505 192 K N -0.075 120.305 120.400 -0.032 0.000 2.322 192 K HA 0.211 4.544 4.320 0.022 0.000 0.283 192 K C 0.480 177.074 176.600 -0.010 0.000 1.042 192 K CA -0.081 56.194 56.287 -0.019 0.000 0.958 192 K CB 1.073 33.569 32.500 -0.006 0.000 0.984 192 K HN -0.116 nan 8.250 nan 0.000 0.473 193 I N 1.988 122.552 120.570 -0.010 0.000 2.703 193 I HA -0.103 4.080 4.170 0.022 0.000 0.259 193 I C 1.296 177.412 176.117 -0.002 0.000 1.151 193 I CA 0.311 61.607 61.300 -0.008 0.000 1.470 193 I CB 0.059 38.053 38.000 -0.010 0.000 1.112 193 I HN 0.659 nan 8.210 nan 0.000 0.437 194 R N 1.504 122.006 120.500 0.002 0.000 4.231 194 R HA 0.509 4.862 4.340 0.022 0.000 0.250 194 R C -0.388 175.921 176.300 0.015 0.000 1.600 194 R CA 0.084 56.189 56.100 0.008 0.000 1.523 194 R CB -0.125 30.180 30.300 0.008 0.000 1.422 194 R HN 0.149 nan 8.270 nan 0.000 0.759 195 G N 1.261 110.069 108.800 0.014 0.000 3.306 195 G HA2 -0.173 3.800 3.960 0.022 0.000 0.672 195 G HA3 -0.173 3.800 3.960 0.022 0.000 0.672 195 G C -0.442 174.464 174.900 0.009 0.000 1.212 195 G CA -0.886 44.226 45.100 0.021 0.000 1.150 195 G HN 0.231 nan 8.290 nan 0.000 0.509 196 T N 2.111 116.661 114.554 -0.008 0.000 2.923 196 T HA 0.162 4.525 4.350 0.022 0.000 0.304 196 T C 0.684 175.362 174.700 -0.036 0.000 1.044 196 T CA 0.884 62.971 62.100 -0.022 0.000 1.141 196 T CB 0.781 69.598 68.868 -0.085 0.000 1.023 196 T HN 0.582 nan 8.240 nan 0.000 0.533 197 D N 2.787 123.195 120.400 0.013 0.000 2.508 197 D HA 0.045 4.698 4.640 0.022 0.000 0.224 197 D C 1.254 177.541 176.300 -0.022 0.000 1.171 197 D CA -0.324 53.675 54.000 -0.002 0.000 1.006 197 D CB 0.318 41.140 40.800 0.036 0.000 1.073 197 D HN 0.433 nan 8.370 nan 0.000 0.513 198 E N 2.586 122.630 120.200 -0.259 0.000 2.110 198 E HA -0.175 4.189 4.350 0.022 0.000 0.193 198 E C 1.676 178.132 176.600 -0.239 0.000 0.988 198 E CA 0.673 56.832 56.400 -0.403 0.000 0.804 198 E CB 0.007 29.101 29.700 -1.010 0.000 0.745 198 E HN 0.535 nan 8.360 nan 0.000 0.458 199 M N 0.758 120.223 119.600 -0.226 0.000 2.279 199 M HA -0.114 4.379 4.480 0.022 0.000 0.264 199 M C 2.066 178.370 176.300 0.007 0.000 1.062 199 M CA 1.173 56.441 55.300 -0.052 0.000 1.099 199 M CB -0.617 31.999 32.600 0.026 0.000 1.394 199 M HN -0.079 nan 8.290 nan 0.000 0.426 200 K N -0.113 120.300 120.400 0.023 0.000 2.031 200 K HA -0.040 4.294 4.320 0.022 0.000 0.205 200 K C 1.700 178.289 176.600 -0.018 0.000 1.049 200 K CA 1.333 57.620 56.287 0.001 0.000 0.939 200 K CB -0.447 32.044 32.500 -0.014 0.000 0.717 200 K HN 0.119 nan 8.250 nan 0.000 0.438 201 F N 0.537 120.444 119.950 -0.072 0.000 2.095 201 F HA -0.176 4.363 4.527 0.021 0.000 0.298 201 F C 2.001 177.766 175.800 -0.057 0.000 1.104 201 F CA 1.431 59.390 58.000 -0.069 0.000 1.232 201 F CB -0.233 38.706 39.000 -0.101 0.000 0.987 201 F HN -0.017 nan 8.300 nan 0.000 0.475 202 I N -0.876 119.768 120.570 0.124 0.000 2.179 202 I HA -0.296 3.887 4.170 0.022 0.000 0.242 202 I C 2.279 178.416 176.117 0.032 0.000 1.088 202 I CA 1.595 62.931 61.300 0.060 0.000 1.357 202 I CB -0.747 37.275 38.000 0.035 0.000 1.051 202 I HN 0.112 nan 8.210 nan 0.000 0.409 203 T N 1.064 115.628 114.554 0.017 0.000 2.708 203 T HA -0.118 4.246 4.350 0.022 0.000 0.266 203 T C 1.916 176.603 174.700 -0.022 0.000 1.037 203 T CA 1.424 63.522 62.100 -0.004 0.000 1.146 203 T CB -0.243 68.620 68.868 -0.008 0.000 0.865 203 T HN 0.216 nan 8.240 nan 0.000 0.435 204 I N 0.394 120.946 120.570 -0.029 0.000 2.202 204 I HA -0.107 4.077 4.170 0.022 0.000 0.242 204 I C 2.071 178.176 176.117 -0.019 0.000 1.091 204 I CA 0.762 62.037 61.300 -0.042 0.000 1.368 204 I CB -0.245 37.719 38.000 -0.060 0.000 1.058 204 I HN 0.140 nan 8.210 nan 0.000 0.410 205 L N 0.706 121.941 121.223 0.019 0.000 2.131 205 L HA -0.207 4.147 4.340 0.022 0.000 0.210 205 L C 2.551 179.430 176.870 0.015 0.000 1.092 205 L CA 1.680 56.551 54.840 0.052 0.000 0.759 205 L CB -0.992 41.123 42.059 0.095 0.000 0.903 205 L HN 0.553 nan 8.230 nan 0.000 0.435 206 c N -4.032 114.567 118.600 -0.001 0.000 2.611 206 c HA 0.166 4.750 4.570 0.022 0.000 0.282 206 c C 2.473 176.545 174.090 -0.031 0.000 1.321 206 c CA 0.375 56.696 56.329 -0.014 0.000 1.747 206 c CB -0.972 41.534 42.510 -0.007 0.000 2.124 206 c HN 0.568 nan 8.230 nan 0.000 0.531 207 T N -2.341 112.186 114.554 -0.045 0.000 3.037 207 T HA 0.252 4.616 4.350 0.022 0.000 0.251 207 T C 0.820 175.459 174.700 -0.101 0.000 1.079 207 T CA 0.047 62.108 62.100 -0.064 0.000 1.067 207 T CB -0.135 68.695 68.868 -0.063 0.000 0.948 207 T HN 0.359 nan 8.240 nan 0.000 0.496 208 R N 3.008 123.432 120.500 -0.126 0.000 2.500 208 R HA 0.502 4.855 4.340 0.022 0.000 0.275 208 R C 0.681 176.912 176.300 -0.116 0.000 1.051 208 R CA -0.193 55.787 56.100 -0.201 0.000 1.088 208 R CB 0.951 31.090 30.300 -0.269 0.000 1.063 208 R HN 0.558 nan 8.270 nan 0.000 0.511 209 S N 0.158 115.798 115.700 -0.099 0.000 2.593 209 S HA 0.169 4.653 4.470 0.022 0.000 0.269 209 S C 1.386 175.967 174.600 -0.032 0.000 1.334 209 S CA -0.106 58.070 58.200 -0.040 0.000 1.015 209 S CB 1.173 64.367 63.200 -0.010 0.000 0.912 209 S HN 0.620 nan 8.310 nan 0.000 0.541 210 A N 2.090 124.888 122.820 -0.036 0.000 1.908 210 A HA -0.055 4.278 4.320 0.022 0.000 0.218 210 A C 2.277 179.817 177.584 -0.073 0.000 1.181 210 A CA 2.204 54.207 52.037 -0.057 0.000 0.627 210 A CB -1.923 17.054 19.000 -0.038 0.000 0.818 210 A HN 0.909 nan 8.150 nan 0.000 0.445 211 T N -1.599 112.934 114.554 -0.035 0.000 2.777 211 T HA -0.140 4.223 4.350 0.022 0.000 0.266 211 T C 1.825 176.493 174.700 -0.053 0.000 1.040 211 T CA 1.757 63.833 62.100 -0.040 0.000 1.141 211 T CB -0.415 68.446 68.868 -0.012 0.000 0.868 211 T HN 0.821 nan 8.240 nan 0.000 0.444 212 H N 0.686 119.687 119.070 -0.116 0.000 2.353 212 H HA 0.091 4.659 4.556 0.019 0.000 0.300 212 H C 2.072 177.266 175.328 -0.223 0.000 1.090 212 H CA 1.191 57.162 56.048 -0.127 0.000 1.327 212 H CB -0.307 29.399 29.762 -0.093 0.000 1.383 212 H HN 0.212 nan 8.280 nan 0.000 0.508 213 L N -0.056 121.092 121.223 -0.125 0.000 2.093 213 L HA -0.161 4.192 4.340 0.022 0.000 0.208 213 L C 2.391 178.713 176.870 -0.912 0.000 1.085 213 L CA 0.770 55.310 54.840 -0.499 0.000 0.755 213 L CB -0.288 41.461 42.059 -0.516 0.000 0.904 213 L HN 0.369 nan 8.230 nan 0.000 0.435 214 L N -0.577 120.327 121.223 -0.532 0.000 2.046 214 L HA -0.232 4.121 4.340 0.022 0.000 0.208 214 L C 2.781 179.510 176.870 -0.236 0.000 1.077 214 L CA 1.050 55.681 54.840 -0.349 0.000 0.747 214 L CB -0.397 41.578 42.059 -0.140 0.000 0.896 214 L HN 0.213 nan 8.230 nan 0.000 0.432 215 R N -0.097 120.256 120.500 -0.244 0.000 2.092 215 R HA -0.096 4.258 4.340 0.022 0.000 0.231 215 R C 2.039 178.233 176.300 -0.177 0.000 1.119 215 R CA 1.291 57.276 56.100 -0.193 0.000 0.970 215 R CB -0.666 29.494 30.300 -0.233 0.000 0.864 215 R HN 0.093 nan 8.270 nan 0.000 0.440 216 V N 0.587 120.343 119.914 -0.265 0.000 2.343 216 V HA -0.223 3.911 4.120 0.022 0.000 0.247 216 V C 1.941 178.098 176.094 0.105 0.000 1.051 216 V CA 1.727 63.954 62.300 -0.122 0.000 1.036 216 V CB -0.640 31.109 31.823 -0.123 0.000 0.654 216 V HN 0.183 nan 8.190 nan 0.000 0.451 217 F N 0.635 120.587 119.950 0.004 0.000 2.146 217 F HA -0.087 4.456 4.527 0.026 0.000 0.298 217 F C 2.437 178.281 175.800 0.072 0.000 1.096 217 F CA 0.931 58.956 58.000 0.041 0.000 1.275 217 F CB -1.147 37.861 39.000 0.013 0.000 1.008 217 F HN 0.269 nan 8.300 nan 0.000 0.480 218 E N 0.071 120.389 120.200 0.198 0.000 2.038 218 E HA -0.197 4.167 4.350 0.022 0.000 0.195 218 E C 2.140 178.783 176.600 0.071 0.000 1.000 218 E CA 1.366 57.827 56.400 0.101 0.000 0.803 218 E CB -0.141 29.578 29.700 0.032 0.000 0.750 218 E HN 0.296 nan 8.360 nan 0.000 0.448 219 E N 0.256 120.487 120.200 0.052 0.000 2.110 219 E HA -0.195 4.168 4.350 0.022 0.000 0.193 219 E C 1.882 178.497 176.600 0.025 0.000 0.988 219 E CA 0.828 57.237 56.400 0.016 0.000 0.804 219 E CB -0.431 29.267 29.700 -0.004 0.000 0.745 219 E HN 0.376 nan 8.360 nan 0.000 0.458 220 Y N 2.175 122.473 120.300 -0.003 0.000 2.165 220 Y HA -0.206 4.358 4.550 0.024 0.000 0.286 220 Y C 2.052 177.923 175.900 -0.048 0.000 1.155 220 Y CA 1.907 60.000 58.100 -0.012 0.000 1.164 220 Y CB 0.016 38.514 38.460 0.063 0.000 0.978 220 Y HN 0.053 nan 8.280 nan 0.000 0.513 221 E N -0.541 119.671 120.200 0.020 0.000 2.077 221 E HA -0.213 4.151 4.350 0.022 0.000 0.193 221 E C 2.233 178.738 176.600 -0.159 0.000 0.989 221 E CA 1.738 58.098 56.400 -0.066 0.000 0.800 221 E CB -0.078 29.643 29.700 0.035 0.000 0.746 221 E HN 0.267 nan 8.360 nan 0.000 0.452 222 K N 0.302 120.623 120.400 -0.131 0.000 2.097 222 K HA -0.083 4.251 4.320 0.022 0.000 0.206 222 K C 2.083 178.547 176.600 -0.227 0.000 1.049 222 K CA 0.955 57.157 56.287 -0.141 0.000 0.933 222 K CB -0.395 32.046 32.500 -0.098 0.000 0.717 222 K HN 0.258 nan 8.250 nan 0.000 0.442 223 I N -0.016 120.352 120.570 -0.336 0.000 2.333 223 I HA -0.058 4.126 4.170 0.022 0.000 0.246 223 I C 2.445 178.101 176.117 -0.769 0.000 1.106 223 I CA 1.319 62.318 61.300 -0.502 0.000 1.411 223 I CB -0.151 37.528 38.000 -0.536 0.000 1.082 223 I HN 0.243 nan 8.210 nan 0.000 0.420 224 A N -0.564 121.761 122.820 -0.826 0.000 2.169 224 A HA 0.067 4.400 4.320 0.022 0.000 0.210 224 A C 0.835 178.226 177.584 -0.322 0.000 1.168 224 A CA -0.012 51.564 52.037 -0.767 0.000 0.813 224 A CB -0.028 18.389 19.000 -0.972 0.000 0.861 224 A HN 0.483 nan 8.150 nan 0.000 0.481 225 N N -0.404 118.137 118.700 -0.266 0.000 2.727 225 N HA -0.166 4.587 4.740 0.022 0.000 0.249 225 N C -0.323 175.148 175.510 -0.065 0.000 1.048 225 N CA 1.670 54.645 53.050 -0.126 0.000 0.714 225 N CB -1.026 37.410 38.487 -0.085 0.000 0.959 225 N HN 0.770 nan 8.380 nan 0.000 0.544 226 K N -0.033 120.327 120.400 -0.065 0.000 2.557 226 K HA 0.225 4.558 4.320 0.022 0.000 0.257 226 K C -0.327 176.353 176.600 0.133 0.000 0.933 226 K CA -0.498 55.815 56.287 0.043 0.000 0.820 226 K CB 1.262 33.821 32.500 0.098 0.000 1.330 226 K HN 0.113 nan 8.250 nan 0.000 0.432 227 S N 2.750 118.525 115.700 0.124 0.000 2.579 227 S HA 0.066 4.550 4.470 0.022 0.000 0.275 227 S C 1.260 175.965 174.600 0.175 0.000 1.345 227 S CA -0.499 57.778 58.200 0.128 0.000 1.031 227 S CB 0.814 64.039 63.200 0.041 0.000 0.892 227 S HN 0.635 nan 8.310 nan 0.000 0.529 228 I N 1.826 122.417 120.570 0.035 0.000 2.286 228 I HA -0.158 4.025 4.170 0.022 0.000 0.248 228 I C 2.494 178.513 176.117 -0.163 0.000 1.115 228 I CA 1.576 62.748 61.300 -0.213 0.000 1.392 228 I CB -0.691 36.957 38.000 -0.588 0.000 1.065 228 I HN 0.885 nan 8.210 nan 0.000 0.418 229 E N -0.166 119.941 120.200 -0.154 0.000 2.051 229 E HA -0.262 4.101 4.350 0.022 0.000 0.192 229 E C 1.567 178.138 176.600 -0.047 0.000 0.991 229 E CA 1.678 58.012 56.400 -0.109 0.000 0.799 229 E CB -0.915 28.729 29.700 -0.094 0.000 0.748 229 E HN 0.469 nan 8.360 nan 0.000 0.449 230 D N 1.013 121.410 120.400 -0.005 0.000 2.178 230 D HA -0.039 4.614 4.640 0.022 0.000 0.202 230 D C 2.092 178.414 176.300 0.037 0.000 0.974 230 D CA 1.108 55.120 54.000 0.020 0.000 0.841 230 D CB -0.125 40.698 40.800 0.039 0.000 0.953 230 D HN 0.089 nan 8.370 nan 0.000 0.478 231 S N 0.269 116.017 115.700 0.080 0.000 2.355 231 S HA -0.069 4.414 4.470 0.022 0.000 0.222 231 S C 2.188 176.782 174.600 -0.011 0.000 1.031 231 S CA 0.455 58.723 58.200 0.114 0.000 0.993 231 S CB -0.114 63.248 63.200 0.270 0.000 0.859 231 S HN 0.251 nan 8.310 nan 0.000 0.453 232 I N 1.472 121.998 120.570 -0.072 0.000 2.208 232 I HA -0.243 3.940 4.170 0.022 0.000 0.245 232 I C 2.372 178.410 176.117 -0.131 0.000 1.097 232 I CA 1.290 62.480 61.300 -0.183 0.000 1.363 232 I CB -0.267 37.638 38.000 -0.157 0.000 1.051 232 I HN 0.214 nan 8.210 nan 0.000 0.413 233 K N 0.378 120.735 120.400 -0.072 0.000 2.147 233 K HA -0.138 4.195 4.320 0.022 0.000 0.205 233 K C 2.243 178.823 176.600 -0.033 0.000 1.049 233 K CA 1.792 58.051 56.287 -0.046 0.000 0.936 233 K CB -0.148 32.336 32.500 -0.027 0.000 0.722 233 K HN 0.418 nan 8.250 nan 0.000 0.446 234 S N 0.229 115.913 115.700 -0.027 0.000 2.478 234 S HA -0.004 4.479 4.470 0.022 0.000 0.222 234 S C 1.540 176.124 174.600 -0.028 0.000 1.008 234 S CA 0.452 58.644 58.200 -0.014 0.000 0.928 234 S CB 0.157 63.361 63.200 0.008 0.000 0.781 234 S HN 0.242 nan 8.310 nan 0.000 0.518 235 E N 1.153 121.311 120.200 -0.070 0.000 2.431 235 E HA 0.142 4.505 4.350 0.022 0.000 0.200 235 E C 0.445 176.978 176.600 -0.112 0.000 0.995 235 E CA 0.691 57.028 56.400 -0.105 0.000 0.915 235 E CB 0.858 30.442 29.700 -0.194 0.000 0.930 235 E HN 0.759 nan 8.360 nan 0.000 0.496 236 T N -1.152 113.343 114.554 -0.098 0.000 2.865 236 T HA 0.417 4.780 4.350 0.022 0.000 0.294 236 T C -0.623 174.108 174.700 0.053 0.000 1.119 236 T CA -1.054 61.005 62.100 -0.069 0.000 1.007 236 T CB 1.976 70.713 68.868 -0.217 0.000 1.225 236 T HN 0.109 nan 8.240 nan 0.000 0.515 237 H N -1.505 117.520 119.070 -0.074 0.000 2.990 237 H HA 0.705 5.275 4.556 0.023 0.000 0.343 237 H C 0.603 175.907 175.328 -0.040 0.000 1.270 237 H CA -0.508 55.508 56.048 -0.052 0.000 1.118 237 H CB 1.063 30.802 29.762 -0.038 0.000 1.861 237 H HN 1.440 nan 8.280 nan 0.000 0.544 238 G N 0.380 109.190 108.800 0.016 0.000 2.547 238 G HA2 -0.374 3.600 3.960 0.022 0.000 0.271 238 G HA3 -0.374 3.600 3.960 0.022 0.000 0.271 238 G C 0.940 175.800 174.900 -0.067 0.000 1.209 238 G CA 0.738 45.821 45.100 -0.028 0.000 0.959 238 G HN 0.661 nan 8.290 nan 0.000 0.563 239 S N -0.467 115.191 115.700 -0.070 0.000 2.383 239 S HA -0.056 4.427 4.470 0.022 0.000 0.227 239 S C 2.437 176.995 174.600 -0.071 0.000 1.026 239 S CA 1.849 60.015 58.200 -0.057 0.000 0.981 239 S CB -0.286 62.888 63.200 -0.044 0.000 0.818 239 S HN 0.892 nan 8.310 nan 0.000 0.472 240 L N 2.148 123.309 121.223 -0.104 0.000 2.046 240 L HA -0.084 4.269 4.340 0.022 0.000 0.208 240 L C 2.263 179.065 176.870 -0.113 0.000 1.077 240 L CA 1.930 56.709 54.840 -0.101 0.000 0.747 240 L CB -0.665 41.320 42.059 -0.123 0.000 0.896 240 L HN 0.324 nan 8.230 nan 0.000 0.432 241 E N -0.574 119.548 120.200 -0.129 0.000 2.058 241 E HA -0.321 4.042 4.350 0.022 0.000 0.194 241 E C 2.131 178.683 176.600 -0.079 0.000 0.997 241 E CA 1.634 57.969 56.400 -0.109 0.000 0.801 241 E CB -0.209 29.440 29.700 -0.084 0.000 0.746 241 E HN 0.680 nan 8.360 nan 0.000 0.450 242 E N -0.198 119.965 120.200 -0.061 0.000 2.058 242 E HA -0.243 4.120 4.350 0.022 0.000 0.194 242 E C 1.928 178.504 176.600 -0.039 0.000 0.997 242 E CA 1.188 57.564 56.400 -0.040 0.000 0.801 242 E CB -0.164 29.520 29.700 -0.027 0.000 0.746 242 E HN 0.350 nan 8.360 nan 0.000 0.450 243 A N 0.681 123.473 122.820 -0.047 0.000 1.877 243 A HA -0.185 4.148 4.320 0.022 0.000 0.216 243 A C 2.204 179.755 177.584 -0.055 0.000 1.186 243 A CA 1.655 53.663 52.037 -0.047 0.000 0.620 243 A CB -0.492 18.485 19.000 -0.039 0.000 0.822 243 A HN 0.284 nan 8.150 nan 0.000 0.443 244 M N -0.682 118.883 119.600 -0.059 0.000 2.086 244 M HA -0.105 4.388 4.480 0.022 0.000 0.261 244 M C 2.152 178.415 176.300 -0.061 0.000 1.067 244 M CA 1.451 56.720 55.300 -0.051 0.000 1.116 244 M CB -0.516 32.041 32.600 -0.072 0.000 1.348 244 M HN 0.368 nan 8.290 nan 0.000 0.407 245 L N -0.700 120.480 121.223 -0.072 0.000 2.127 245 L HA -0.210 4.143 4.340 0.022 0.000 0.211 245 L C 2.440 179.266 176.870 -0.073 0.000 1.089 245 L CA 1.199 55.996 54.840 -0.071 0.000 0.757 245 L CB -0.923 41.104 42.059 -0.054 0.000 0.899 245 L HN 0.350 nan 8.230 nan 0.000 0.434 246 T N -0.763 113.738 114.554 -0.088 0.000 2.777 246 T HA -0.135 4.228 4.350 0.022 0.000 0.266 246 T C 2.021 176.568 174.700 -0.256 0.000 1.040 246 T CA 1.240 63.226 62.100 -0.191 0.000 1.141 246 T CB -0.149 68.614 68.868 -0.176 0.000 0.868 246 T HN 0.053 nan 8.240 nan 0.000 0.444 247 V N 1.336 121.162 119.914 -0.147 0.000 2.287 247 V HA -0.165 3.968 4.120 0.022 0.000 0.248 247 V C 2.657 178.727 176.094 -0.039 0.000 1.053 247 V CA 1.405 63.647 62.300 -0.096 0.000 1.027 247 V CB -0.761 31.045 31.823 -0.028 0.000 0.646 247 V HN 0.307 nan 8.190 nan 0.000 0.447 248 V N -0.312 119.590 119.914 -0.020 0.000 2.295 248 V HA -0.298 3.836 4.120 0.022 0.000 0.246 248 V C 2.434 178.529 176.094 0.002 0.000 1.049 248 V CA 2.225 64.532 62.300 0.012 0.000 1.024 248 V CB -0.698 31.015 31.823 -0.184 0.000 0.648 248 V HN 0.536 nan 8.190 nan 0.000 0.447 249 K N -0.861 119.502 120.400 -0.063 0.000 2.057 249 K HA -0.179 4.155 4.320 0.022 0.000 0.207 249 K C 2.182 178.728 176.600 -0.090 0.000 1.049 249 K CA 1.768 58.031 56.287 -0.040 0.000 0.931 249 K CB -0.480 32.035 32.500 0.025 0.000 0.714 249 K HN 0.444 nan 8.250 nan 0.000 0.440 250 C N 0.425 119.586 119.300 -0.232 0.000 2.432 250 C HA -0.063 4.410 4.460 0.022 0.000 0.280 250 C C 2.655 177.574 174.990 -0.119 0.000 1.353 250 C CA 0.900 59.760 59.018 -0.264 0.000 1.766 250 C CB -0.748 26.756 27.740 -0.393 0.000 1.924 250 C HN 0.527 nan 8.230 nan 0.000 0.509 251 T N 0.448 114.977 114.554 -0.042 0.000 2.812 251 T HA -0.160 4.204 4.350 0.022 0.000 0.264 251 T C 1.850 176.568 174.700 0.030 0.000 1.042 251 T CA 1.341 63.449 62.100 0.013 0.000 1.140 251 T CB -0.190 68.740 68.868 0.103 0.000 0.870 251 T HN 0.642 nan 8.240 nan 0.000 0.445 252 Q N 0.498 120.337 119.800 0.064 0.000 2.049 252 Q HA 0.080 4.433 4.340 0.022 0.000 0.198 252 Q C 0.756 176.768 176.000 0.021 0.000 0.971 252 Q CA 0.676 56.519 55.803 0.067 0.000 0.833 252 Q CB 0.247 29.034 28.738 0.082 0.000 0.896 252 Q HN 0.216 nan 8.270 nan 0.000 0.434 253 N N -0.488 118.202 118.700 -0.017 0.000 2.752 253 N HA 0.005 4.758 4.740 0.022 0.000 0.268 253 N C -0.450 174.987 175.510 -0.122 0.000 1.190 253 N CA -0.041 52.972 53.050 -0.062 0.000 0.897 253 N CB 1.399 39.874 38.487 -0.021 0.000 1.515 253 N HN 0.035 nan 8.380 nan 0.000 0.567 254 L N 4.149 125.237 121.223 -0.225 0.000 2.046 254 L HA -0.033 4.321 4.340 0.022 0.000 0.208 254 L C 2.010 178.813 176.870 -0.112 0.000 1.077 254 L CA 1.982 56.690 54.840 -0.219 0.000 0.747 254 L CB -0.450 41.467 42.059 -0.238 0.000 0.896 254 L HN 0.608 nan 8.230 nan 0.000 0.432 255 H N -1.912 117.187 119.070 0.048 0.000 2.357 255 H HA -0.072 4.497 4.556 0.022 0.000 0.301 255 H C 2.454 177.724 175.328 -0.097 0.000 1.082 255 H CA 1.409 57.476 56.048 0.032 0.000 1.342 255 H CB -0.649 29.029 29.762 -0.139 0.000 1.389 255 H HN 0.419 nan 8.280 nan 0.000 0.511 256 S N 0.540 116.118 115.700 -0.203 0.000 2.399 256 S HA -0.199 4.284 4.470 0.022 0.000 0.231 256 S C 2.157 176.777 174.600 0.033 0.000 1.022 256 S CA 0.928 59.066 58.200 -0.103 0.000 0.983 256 S CB -0.476 62.673 63.200 -0.085 0.000 0.803 256 S HN 0.474 nan 8.310 nan 0.000 0.480 257 Y N 1.193 121.429 120.300 -0.107 0.000 2.145 257 Y HA -0.102 4.463 4.550 0.024 0.000 0.286 257 Y C 1.658 177.507 175.900 -0.086 0.000 1.145 257 Y CA 1.876 59.881 58.100 -0.158 0.000 1.148 257 Y CB -0.896 37.349 38.460 -0.360 0.000 0.981 257 Y HN 0.375 nan 8.280 nan 0.000 0.507 258 F N -0.015 119.875 119.950 -0.100 0.000 2.186 258 F HA -0.138 4.397 4.527 0.013 0.000 0.299 258 F C 2.626 178.433 175.800 0.011 0.000 1.090 258 F CA 0.879 58.805 58.000 -0.123 0.000 1.307 258 F CB -0.730 38.310 39.000 0.067 0.000 1.019 258 F HN 0.184 nan 8.300 nan 0.000 0.489 259 A N -0.116 122.879 122.820 0.290 0.000 1.908 259 A HA -0.270 4.064 4.320 0.022 0.000 0.218 259 A C 2.121 179.945 177.584 0.399 0.000 1.181 259 A CA 2.030 54.319 52.037 0.420 0.000 0.627 259 A CB -0.834 18.399 19.000 0.387 0.000 0.818 259 A HN 0.458 nan 8.150 nan 0.000 0.445 260 E N -0.909 119.428 120.200 0.229 0.000 2.107 260 E HA -0.213 4.150 4.350 0.022 0.000 0.191 260 E C 2.222 178.983 176.600 0.269 0.000 0.982 260 E CA 0.970 57.539 56.400 0.281 0.000 0.809 260 E CB -0.039 29.803 29.700 0.236 0.000 0.756 260 E HN 0.414 nan 8.360 nan 0.000 0.459 261 R N 0.529 121.054 120.500 0.041 0.000 2.081 261 R HA -0.070 4.283 4.340 0.022 0.000 0.235 261 R C 2.293 178.689 176.300 0.161 0.000 1.131 261 R CA 1.253 57.371 56.100 0.030 0.000 0.960 261 R CB -0.457 29.729 30.300 -0.189 0.000 0.856 261 R HN 0.235 nan 8.270 nan 0.000 0.436 262 L N -1.084 120.267 121.223 0.213 0.000 2.056 262 L HA -0.169 4.185 4.340 0.022 0.000 0.207 262 L C 2.144 179.163 176.870 0.247 0.000 1.078 262 L CA 1.413 56.386 54.840 0.222 0.000 0.749 262 L CB -0.648 41.554 42.059 0.238 0.000 0.901 262 L HN 0.235 nan 8.230 nan 0.000 0.433 263 Y N -0.076 120.329 120.300 0.175 0.000 2.128 263 Y HA -0.332 4.231 4.550 0.022 0.000 0.284 263 Y C 2.306 178.047 175.900 -0.265 0.000 1.154 263 Y CA 1.726 59.728 58.100 -0.164 0.000 1.149 263 Y CB -0.476 37.484 38.460 -0.833 0.000 0.976 263 Y HN 0.064 nan 8.280 nan 0.000 0.505 264 Y N -0.849 119.448 120.300 -0.006 0.000 2.516 264 Y HA 0.042 4.605 4.550 0.021 0.000 0.291 264 Y C 2.453 178.307 175.900 -0.076 0.000 1.131 264 Y CA 0.374 58.419 58.100 -0.090 0.000 1.281 264 Y CB -0.365 38.114 38.460 0.032 0.000 1.013 264 Y HN 0.229 nan 8.280 nan 0.000 0.554 265 A N -0.317 122.558 122.820 0.092 0.000 2.019 265 A HA -0.174 4.159 4.320 0.022 0.000 0.219 265 A C 2.034 179.618 177.584 -0.001 0.000 1.164 265 A CA 1.653 53.724 52.037 0.057 0.000 0.644 265 A CB -0.397 18.648 19.000 0.074 0.000 0.805 265 A HN 0.485 nan 8.150 nan 0.000 0.449 266 M N -1.716 117.836 119.600 -0.080 0.000 2.571 266 M HA 0.138 4.632 4.480 0.022 0.000 0.259 266 M C 0.728 176.912 176.300 -0.194 0.000 1.205 266 M CA 0.043 55.275 55.300 -0.112 0.000 1.138 266 M CB 0.264 32.804 32.600 -0.100 0.000 1.329 266 M HN 0.198 nan 8.290 nan 0.000 0.503 267 K N 1.593 121.778 120.400 -0.359 0.000 2.436 267 K HA 0.330 4.664 4.320 0.022 0.000 0.275 267 K C 0.526 177.027 176.600 -0.164 0.000 0.999 267 K CA 1.144 57.185 56.287 -0.410 0.000 0.980 267 K CB 0.157 32.235 32.500 -0.703 0.000 0.919 267 K HN 0.308 nan 8.250 nan 0.000 0.484 268 G N 1.991 110.720 108.800 -0.118 0.000 2.645 268 G HA2 -0.168 3.805 3.960 0.022 0.000 0.239 268 G HA3 -0.168 3.805 3.960 0.022 0.000 0.239 268 G C -0.416 174.463 174.900 -0.035 0.000 1.331 268 G CA -0.437 44.634 45.100 -0.049 0.000 0.890 268 G HN 1.066 nan 8.290 nan 0.000 0.572 269 A N 0.061 122.872 122.820 -0.016 0.000 2.488 269 A HA 0.766 5.100 4.320 0.022 0.000 0.249 269 A C 1.799 179.380 177.584 -0.006 0.000 1.083 269 A CA 1.950 53.982 52.037 -0.009 0.000 0.768 269 A CB -0.204 18.794 19.000 -0.002 0.000 1.017 269 A HN 2.922 nan 8.150 nan 0.000 0.496 270 G N 1.390 110.189 108.800 -0.002 0.000 2.698 270 G HA2 0.103 4.077 3.960 0.022 0.000 0.233 270 G HA3 0.103 4.077 3.960 0.022 0.000 0.233 270 G C -0.170 174.734 174.900 0.008 0.000 1.352 270 G CA -0.060 45.044 45.100 0.006 0.000 0.879 270 G HN 1.659 nan 8.290 nan 0.000 0.567 271 T N -0.155 114.412 114.554 0.022 0.000 2.952 271 T HA 0.549 4.912 4.350 0.022 0.000 0.305 271 T C -0.129 174.596 174.700 0.042 0.000 1.064 271 T CA -0.639 61.482 62.100 0.034 0.000 1.008 271 T CB 1.868 70.775 68.868 0.065 0.000 1.078 271 T HN 0.770 nan 8.240 nan 0.000 0.459 272 R N 2.359 122.885 120.500 0.045 0.000 2.608 272 R HA 0.225 4.578 4.340 0.022 0.000 0.277 272 R C 0.633 176.977 176.300 0.074 0.000 1.341 272 R CA -0.460 55.671 56.100 0.051 0.000 1.199 272 R CB -0.942 29.389 30.300 0.051 0.000 1.156 272 R HN 0.561 nan 8.270 nan 0.000 0.558 273 D N 2.196 122.645 120.400 0.081 0.000 2.144 273 D HA -0.111 4.543 4.640 0.022 0.000 0.200 273 D C 1.437 177.807 176.300 0.116 0.000 0.978 273 D CA 1.620 55.698 54.000 0.131 0.000 0.833 273 D CB 0.182 41.035 40.800 0.089 0.000 0.961 273 D HN 0.725 nan 8.370 nan 0.000 0.470 274 G N 0.622 109.465 108.800 0.071 0.000 2.440 274 G HA2 -0.274 3.699 3.960 0.022 0.000 0.218 274 G HA3 -0.274 3.699 3.960 0.022 0.000 0.218 274 G C 1.726 176.678 174.900 0.087 0.000 1.154 274 G CA 1.426 46.566 45.100 0.067 0.000 0.767 274 G HN 0.213 nan 8.290 nan 0.000 0.552 275 T N 0.813 115.418 114.554 0.085 0.000 2.812 275 T HA -0.055 4.308 4.350 0.022 0.000 0.264 275 T C 2.238 177.003 174.700 0.109 0.000 1.042 275 T CA 1.010 63.168 62.100 0.096 0.000 1.140 275 T CB -0.189 68.733 68.868 0.090 0.000 0.870 275 T HN 0.119 nan 8.240 nan 0.000 0.445 276 L N 1.163 122.450 121.223 0.107 0.000 1.989 276 L HA 0.014 4.368 4.340 0.022 0.000 0.211 276 L C 2.147 179.079 176.870 0.104 0.000 1.071 276 L CA 1.593 56.491 54.840 0.097 0.000 0.749 276 L CB -0.682 41.436 42.059 0.098 0.000 0.890 276 L HN 0.254 nan 8.230 nan 0.000 0.431 277 I N -0.797 119.859 120.570 0.145 0.000 2.127 277 I HA -0.332 3.852 4.170 0.022 0.000 0.241 277 I C 2.767 178.977 176.117 0.156 0.000 1.075 277 I CA 1.676 63.068 61.300 0.153 0.000 1.334 277 I CB -0.368 37.742 38.000 0.184 0.000 1.040 277 I HN 0.300 nan 8.210 nan 0.000 0.405 278 R N 1.037 121.651 120.500 0.189 0.000 2.081 278 R HA -0.187 4.166 4.340 0.022 0.000 0.235 278 R C 1.972 178.390 176.300 0.195 0.000 1.131 278 R CA 2.214 58.469 56.100 0.258 0.000 0.960 278 R CB -0.196 30.189 30.300 0.140 0.000 0.856 278 R HN 0.391 nan 8.270 nan 0.000 0.436 279 N N -0.128 118.647 118.700 0.126 0.000 2.216 279 N HA -0.041 4.712 4.740 0.022 0.000 0.183 279 N C 1.706 177.209 175.510 -0.012 0.000 1.017 279 N CA 1.252 54.340 53.050 0.063 0.000 0.861 279 N CB 0.039 38.604 38.487 0.130 0.000 0.986 279 N HN 0.188 nan 8.380 nan 0.000 0.428 280 I N -0.072 120.506 120.570 0.014 0.000 2.202 280 I HA -0.208 3.976 4.170 0.022 0.000 0.242 280 I C 1.795 177.888 176.117 -0.039 0.000 1.091 280 I CA 0.826 62.112 61.300 -0.023 0.000 1.368 280 I CB -0.149 37.836 38.000 -0.025 0.000 1.058 280 I HN 0.008 nan 8.210 nan 0.000 0.410 281 V N 0.804 120.706 119.914 -0.019 0.000 2.307 281 V HA -0.258 3.876 4.120 0.022 0.000 0.245 281 V C 2.605 178.653 176.094 -0.076 0.000 1.045 281 V CA 2.295 64.546 62.300 -0.082 0.000 1.024 281 V CB -0.682 31.038 31.823 -0.172 0.000 0.651 281 V HN 0.589 nan 8.190 nan 0.000 0.449 282 S N 0.039 115.753 115.700 0.024 0.000 2.453 282 S HA -0.089 4.394 4.470 0.022 0.000 0.231 282 S C 1.823 176.382 174.600 -0.068 0.000 1.005 282 S CA 0.571 58.799 58.200 0.047 0.000 0.949 282 S CB -0.194 63.119 63.200 0.188 0.000 0.774 282 S HN 0.466 nan 8.310 nan 0.000 0.510 283 R N 1.624 122.041 120.500 -0.138 0.000 2.334 283 R HA 0.280 4.634 4.340 0.022 0.000 0.216 283 R C 2.296 178.536 176.300 -0.100 0.000 0.905 283 R CA 0.790 56.781 56.100 -0.182 0.000 1.064 283 R CB -1.081 29.013 30.300 -0.343 0.000 1.046 283 R HN 0.717 nan 8.270 nan 0.000 0.508 284 S N 0.914 116.564 115.700 -0.083 0.000 2.400 284 S HA -0.144 4.339 4.470 0.022 0.000 0.232 284 S C 1.167 175.733 174.600 -0.056 0.000 1.025 284 S CA 1.148 59.307 58.200 -0.068 0.000 0.993 284 S CB -0.060 63.096 63.200 -0.075 0.000 0.808 284 S HN 0.393 nan 8.310 nan 0.000 0.478 285 E N -0.201 119.965 120.200 -0.055 0.000 2.558 285 E HA 0.416 4.780 4.350 0.022 0.000 0.205 285 E C 0.730 177.318 176.600 -0.019 0.000 1.006 285 E CA -0.089 56.286 56.400 -0.041 0.000 0.961 285 E CB 0.315 29.985 29.700 -0.050 0.000 1.044 285 E HN 0.585 nan 8.360 nan 0.000 0.465 286 I N 0.705 121.267 120.570 -0.013 0.000 3.534 286 I HA 0.010 4.193 4.170 0.022 0.000 0.251 286 I C 0.645 176.780 176.117 0.031 0.000 1.136 286 I CA 0.312 61.625 61.300 0.022 0.000 1.475 286 I CB 0.633 38.655 38.000 0.036 0.000 1.526 286 I HN -0.015 nan 8.210 nan 0.000 0.454 287 D N 0.116 120.530 120.400 0.023 0.000 2.740 287 D HA 0.037 4.690 4.640 0.022 0.000 0.305 287 D C 1.131 177.442 176.300 0.017 0.000 1.583 287 D CA -0.218 53.796 54.000 0.024 0.000 0.790 287 D CB -0.411 40.464 40.800 0.125 0.000 1.187 287 D HN 0.075 nan 8.370 nan 0.000 0.447 288 L N 1.869 123.089 121.223 -0.005 0.000 2.131 288 L HA -0.127 4.226 4.340 0.022 0.000 0.210 288 L C 1.916 178.794 176.870 0.013 0.000 1.092 288 L CA 2.038 56.877 54.840 -0.001 0.000 0.759 288 L CB -0.703 41.340 42.059 -0.028 0.000 0.903 288 L HN 0.218 nan 8.230 nan 0.000 0.435 289 N N -0.030 118.670 118.700 -0.000 0.000 2.104 289 N HA -0.260 4.494 4.740 0.022 0.000 0.190 289 N C 1.826 177.350 175.510 0.024 0.000 1.024 289 N CA 2.290 55.342 53.050 0.003 0.000 0.853 289 N CB -0.936 37.544 38.487 -0.011 0.000 1.008 289 N HN 0.467 nan 8.380 nan 0.000 0.424 290 L N 0.233 121.461 121.223 0.009 0.000 2.156 290 L HA 0.064 4.417 4.340 0.022 0.000 0.208 290 L C 2.554 179.566 176.870 0.236 0.000 1.095 290 L CA 0.550 55.424 54.840 0.056 0.000 0.770 290 L CB -0.307 41.637 42.059 -0.192 0.000 0.914 290 L HN 0.050 nan 8.230 nan 0.000 0.439 291 I N -0.053 120.631 120.570 0.190 0.000 2.226 291 I HA -0.310 3.874 4.170 0.022 0.000 0.245 291 I C 2.495 178.770 176.117 0.264 0.000 1.100 291 I CA 1.450 62.905 61.300 0.259 0.000 1.374 291 I CB -0.230 37.894 38.000 0.206 0.000 1.057 291 I HN 0.191 nan 8.210 nan 0.000 0.413 292 K N -0.120 120.373 120.400 0.155 0.000 2.057 292 K HA -0.225 4.109 4.320 0.022 0.000 0.207 292 K C 2.326 179.023 176.600 0.162 0.000 1.049 292 K CA 1.703 58.062 56.287 0.120 0.000 0.931 292 K CB -0.465 32.059 32.500 0.040 0.000 0.714 292 K HN 0.430 nan 8.250 nan 0.000 0.440 293 C N 0.531 119.904 119.300 0.121 0.000 2.432 293 C HA -0.123 4.350 4.460 0.022 0.000 0.277 293 C C 2.404 177.413 174.990 0.031 0.000 1.249 293 C CA 1.119 60.166 59.018 0.049 0.000 1.725 293 C CB -0.824 26.906 27.740 -0.018 0.000 2.028 293 C HN 0.475 nan 8.230 nan 0.000 0.477 294 H N -1.480 117.649 119.070 0.100 0.000 2.387 294 H HA -0.070 4.501 4.556 0.024 0.000 0.299 294 H C 1.936 177.296 175.328 0.054 0.000 1.090 294 H CA 2.383 58.473 56.048 0.070 0.000 1.332 294 H CB -0.430 29.398 29.762 0.109 0.000 1.386 294 H HN 0.599 nan 8.280 nan 0.000 0.516 295 F N 1.506 121.546 119.950 0.150 0.000 2.095 295 F HA -0.218 4.321 4.527 0.020 0.000 0.298 295 F C 2.270 178.128 175.800 0.097 0.000 1.104 295 F CA 1.555 59.657 58.000 0.170 0.000 1.232 295 F CB -0.013 39.113 39.000 0.211 0.000 0.987 295 F HN -0.054 nan 8.300 nan 0.000 0.475 296 K N 0.096 120.679 120.400 0.304 0.000 2.032 296 K HA -0.200 4.134 4.320 0.022 0.000 0.209 296 K C 2.143 178.747 176.600 0.007 0.000 1.048 296 K CA 1.608 57.994 56.287 0.165 0.000 0.927 296 K CB -0.127 32.441 32.500 0.113 0.000 0.712 296 K HN 0.225 nan 8.250 nan 0.000 0.441 297 K N 0.107 120.473 120.400 -0.057 0.000 2.057 297 K HA -0.103 4.231 4.320 0.022 0.000 0.207 297 K C 2.118 178.592 176.600 -0.209 0.000 1.049 297 K CA 1.504 57.719 56.287 -0.121 0.000 0.931 297 K CB -0.066 32.346 32.500 -0.147 0.000 0.714 297 K HN 0.180 nan 8.250 nan 0.000 0.440 298 M N -1.176 118.199 119.600 -0.376 0.000 2.236 298 M HA -0.077 4.416 4.480 0.022 0.000 0.266 298 M C 1.050 176.872 176.300 -0.797 0.000 1.070 298 M CA 1.536 56.422 55.300 -0.690 0.000 1.137 298 M CB 0.110 32.042 32.600 -1.114 0.000 1.378 298 M HN 0.121 nan 8.290 nan 0.000 0.426 299 Y N -1.030 119.068 120.300 -0.337 0.000 2.453 299 Y HA 0.382 4.945 4.550 0.022 0.000 0.247 299 Y C 1.518 177.327 175.900 -0.152 0.000 1.124 299 Y CA -0.046 57.833 58.100 -0.369 0.000 1.243 299 Y CB 0.663 38.724 38.460 -0.666 0.000 1.213 299 Y HN 0.357 nan 8.280 nan 0.000 0.523 300 G N 1.868 110.676 108.800 0.013 0.000 2.179 300 G HA2 -0.312 3.661 3.960 0.022 0.000 0.257 300 G HA3 -0.312 3.661 3.960 0.022 0.000 0.257 300 G C -0.084 174.873 174.900 0.094 0.000 1.010 300 G CA 0.830 45.954 45.100 0.040 0.000 0.736 300 G HN 0.493 nan 8.290 nan 0.000 0.513 301 K N -1.590 118.910 120.400 0.168 0.000 2.555 301 K HA 0.707 5.040 4.320 0.022 0.000 0.279 301 K C -0.087 176.710 176.600 0.329 0.000 0.986 301 K CA -0.503 55.907 56.287 0.206 0.000 0.880 301 K CB 0.767 33.391 32.500 0.206 0.000 1.474 301 K HN 0.455 nan 8.250 nan 0.000 0.433 302 T N -0.810 113.874 114.554 0.218 0.000 2.904 302 T HA 0.119 4.483 4.350 0.022 0.000 0.290 302 T C 1.100 175.799 174.700 -0.002 0.000 1.018 302 T CA -0.831 61.362 62.100 0.155 0.000 1.075 302 T CB 0.882 69.778 68.868 0.046 0.000 0.986 302 T HN 0.604 nan 8.240 nan 0.000 0.523 303 L N 2.151 123.150 121.223 -0.373 0.000 2.013 303 L HA -0.069 4.284 4.340 0.022 0.000 0.212 303 L C 2.643 179.290 176.870 -0.372 0.000 1.073 303 L CA 2.002 56.332 54.840 -0.850 0.000 0.753 303 L CB -1.363 40.276 42.059 -0.700 0.000 0.890 303 L HN 0.862 nan 8.230 nan 0.000 0.432 304 S N -0.648 114.929 115.700 -0.204 0.000 2.383 304 S HA -0.197 4.287 4.470 0.022 0.000 0.229 304 S C 2.092 176.640 174.600 -0.087 0.000 1.030 304 S CA 1.384 59.507 58.200 -0.128 0.000 1.002 304 S CB -0.593 62.556 63.200 -0.085 0.000 0.829 304 S HN 0.814 nan 8.310 nan 0.000 0.467 305 S N 1.508 117.178 115.700 -0.050 0.000 2.383 305 S HA -0.016 4.468 4.470 0.022 0.000 0.227 305 S C 1.856 176.449 174.600 -0.012 0.000 1.026 305 S CA 0.964 59.157 58.200 -0.011 0.000 0.981 305 S CB -0.437 62.782 63.200 0.031 0.000 0.818 305 S HN 0.409 nan 8.310 nan 0.000 0.472 306 M N 0.581 120.171 119.600 -0.016 0.000 2.200 306 M HA 0.133 4.627 4.480 0.022 0.000 0.265 306 M C 2.147 178.412 176.300 -0.058 0.000 1.066 306 M CA 1.221 56.514 55.300 -0.013 0.000 1.127 306 M CB -0.449 32.177 32.600 0.043 0.000 1.379 306 M HN 0.337 nan 8.290 nan 0.000 0.420 307 I N 0.100 120.609 120.570 -0.100 0.000 2.208 307 I HA -0.344 3.840 4.170 0.022 0.000 0.245 307 I C 2.423 178.485 176.117 -0.091 0.000 1.097 307 I CA 1.396 62.627 61.300 -0.114 0.000 1.363 307 I CB -0.278 37.631 38.000 -0.152 0.000 1.051 307 I HN 0.339 nan 8.210 nan 0.000 0.413 308 M N -0.290 119.267 119.600 -0.072 0.000 2.159 308 M HA -0.244 4.250 4.480 0.022 0.000 0.263 308 M C 2.265 178.545 176.300 -0.034 0.000 1.063 308 M CA 1.706 56.975 55.300 -0.052 0.000 1.110 308 M CB -0.462 32.114 32.600 -0.040 0.000 1.374 308 M HN 0.239 nan 8.290 nan 0.000 0.411 309 E N 0.343 120.526 120.200 -0.028 0.000 2.107 309 E HA -0.192 4.171 4.350 0.022 0.000 0.191 309 E C 0.834 177.425 176.600 -0.015 0.000 0.982 309 E CA 1.219 57.609 56.400 -0.017 0.000 0.809 309 E CB 0.226 29.919 29.700 -0.012 0.000 0.756 309 E HN 0.405 nan 8.360 nan 0.000 0.459 310 D N -0.514 119.874 120.400 -0.021 0.000 2.366 310 D HA 0.010 4.663 4.640 0.022 0.000 0.205 310 D C 0.062 176.374 176.300 0.020 0.000 1.022 310 D CA 0.635 54.632 54.000 -0.006 0.000 0.868 310 D CB 0.734 41.525 40.800 -0.016 0.000 0.953 310 D HN 0.169 nan 8.370 nan 0.000 0.514 311 T N -2.392 112.163 114.554 0.001 0.000 2.916 311 T HA 0.755 5.118 4.350 0.022 0.000 0.292 311 T C -0.194 174.522 174.700 0.027 0.000 1.064 311 T CA -0.720 61.402 62.100 0.038 0.000 1.011 311 T CB 2.136 70.941 68.868 -0.104 0.000 1.152 311 T HN -0.054 nan 8.240 nan 0.000 0.510 312 S N -0.752 114.999 115.700 0.084 0.000 2.651 312 S HA 0.911 5.394 4.470 0.022 0.000 0.279 312 S C 0.592 175.229 174.600 0.063 0.000 1.148 312 S CA -0.241 57.987 58.200 0.047 0.000 0.837 312 S CB 0.995 64.217 63.200 0.038 0.000 1.138 312 S HN 2.430 nan 8.310 nan 0.000 0.478 313 G N 1.252 110.058 108.800 0.009 0.000 2.562 313 G HA2 -0.226 3.747 3.960 0.022 0.000 0.250 313 G HA3 -0.226 3.747 3.960 0.022 0.000 0.250 313 G C 0.031 174.894 174.900 -0.061 0.000 1.269 313 G CA 0.521 45.606 45.100 -0.025 0.000 0.919 313 G HN 0.759 nan 8.290 nan 0.000 0.574 314 D N -0.941 119.359 120.400 -0.166 0.000 2.178 314 D HA -0.074 4.579 4.640 0.022 0.000 0.201 314 D C 1.902 178.160 176.300 -0.069 0.000 0.980 314 D CA 1.927 55.717 54.000 -0.350 0.000 0.842 314 D CB -0.155 40.058 40.800 -0.979 0.000 0.948 314 D HN 0.420 nan 8.370 nan 0.000 0.472 315 Y N 2.415 122.707 120.300 -0.013 0.000 2.097 315 Y HA -0.239 4.324 4.550 0.022 0.000 0.282 315 Y C 2.222 178.175 175.900 0.088 0.000 1.152 315 Y CA 1.620 59.823 58.100 0.171 0.000 1.136 315 Y CB -0.296 38.238 38.460 0.124 0.000 0.975 315 Y HN -0.218 nan 8.280 nan 0.000 0.498 316 K N 0.114 120.459 120.400 -0.091 0.000 2.044 316 K HA -0.237 4.096 4.320 0.022 0.000 0.210 316 K C 1.722 178.251 176.600 -0.119 0.000 1.049 316 K CA 1.925 58.096 56.287 -0.192 0.000 0.927 316 K CB -0.332 32.110 32.500 -0.097 0.000 0.713 316 K HN 0.394 nan 8.250 nan 0.000 0.443 317 N N 0.581 119.248 118.700 -0.056 0.000 2.244 317 N HA -0.104 4.649 4.740 0.022 0.000 0.183 317 N C 1.669 177.176 175.510 -0.004 0.000 1.016 317 N CA 1.179 54.207 53.050 -0.037 0.000 0.866 317 N CB -0.274 38.190 38.487 -0.040 0.000 0.980 317 N HN 0.296 nan 8.380 nan 0.000 0.430 318 A N 1.239 124.094 122.820 0.059 0.000 1.898 318 A HA -0.017 4.317 4.320 0.022 0.000 0.216 318 A C 2.380 179.968 177.584 0.006 0.000 1.181 318 A CA 0.773 52.872 52.037 0.104 0.000 0.620 318 A CB -0.693 18.477 19.000 0.283 0.000 0.819 318 A HN 0.179 nan 8.150 nan 0.000 0.442 319 L N -0.602 120.578 121.223 -0.073 0.000 2.046 319 L HA -0.187 4.166 4.340 0.022 0.000 0.208 319 L C 2.541 179.351 176.870 -0.100 0.000 1.077 319 L CA 1.156 55.920 54.840 -0.128 0.000 0.747 319 L CB -0.480 41.421 42.059 -0.263 0.000 0.896 319 L HN 0.381 nan 8.230 nan 0.000 0.432 320 L N -1.396 119.771 121.223 -0.094 0.000 2.141 320 L HA -0.185 4.168 4.340 0.022 0.000 0.209 320 L C 2.792 179.631 176.870 -0.051 0.000 1.094 320 L CA 1.001 55.795 54.840 -0.075 0.000 0.763 320 L CB -0.484 41.533 42.059 -0.069 0.000 0.908 320 L HN 0.226 nan 8.230 nan 0.000 0.437 321 S N 0.121 115.800 115.700 -0.035 0.000 2.368 321 S HA -0.132 4.352 4.470 0.022 0.000 0.225 321 S C 2.001 176.583 174.600 -0.029 0.000 1.030 321 S CA 1.099 59.285 58.200 -0.022 0.000 0.999 321 S CB -0.101 63.097 63.200 -0.003 0.000 0.844 321 S HN 0.291 nan 8.310 nan 0.000 0.459 322 L N 0.795 121.997 121.223 -0.036 0.000 2.027 322 L HA -0.046 4.307 4.340 0.022 0.000 0.206 322 L C 2.437 179.278 176.870 -0.049 0.000 1.074 322 L CA 1.003 55.817 54.840 -0.044 0.000 0.745 322 L CB -0.446 41.584 42.059 -0.049 0.000 0.898 322 L HN 0.226 nan 8.230 nan 0.000 0.433 323 V N -0.418 119.461 119.914 -0.057 0.000 2.407 323 V HA -0.043 4.090 4.120 0.022 0.000 0.248 323 V C 1.367 177.432 176.094 -0.048 0.000 1.055 323 V CA 1.148 63.411 62.300 -0.061 0.000 1.049 323 V CB -1.254 30.520 31.823 -0.082 0.000 0.662 323 V HN 0.708 nan 8.190 nan 0.000 0.455 324 G N -0.191 108.583 108.800 -0.043 0.000 2.693 324 G HA2 -0.259 3.715 3.960 0.022 0.000 0.226 324 G HA3 -0.259 3.715 3.960 0.022 0.000 0.226 324 G C 0.033 174.914 174.900 -0.031 0.000 1.354 324 G CA -0.135 44.945 45.100 -0.033 0.000 0.873 324 G HN 0.673 nan 8.290 nan 0.000 0.562 325 S N -0.112 115.574 115.700 -0.024 0.000 2.546 325 S HA 0.371 4.855 4.470 0.022 0.000 0.290 325 S C 0.051 174.639 174.600 -0.020 0.000 1.290 325 S CA 1.141 59.329 58.200 -0.020 0.000 1.069 325 S CB 0.489 63.681 63.200 -0.014 0.000 0.846 325 S HN 0.911 nan 8.310 nan 0.000 0.495 326 D N 4.605 124.993 120.400 -0.020 0.000 2.849 326 D HA 0.404 5.057 4.640 0.022 0.000 0.314 326 D C -2.318 173.979 176.300 -0.006 0.000 1.210 326 D CA -1.223 52.767 54.000 -0.017 0.000 0.756 326 D CB 0.628 41.406 40.800 -0.036 0.000 1.222 326 D HN 0.351 nan 8.370 nan 0.000 0.521 327 P HA 0.000 nan 4.420 nan 0.000 0.216 327 P CA 0.000 63.102 63.100 0.004 0.000 0.800 327 P CB 0.000 31.701 31.700 0.002 0.000 0.726