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 3glb_1_C DATA FIRST_RESID 89 DATA SEQUENCE SQTLRIGYVS SLLYGLLPEI IYLFRQQNPE IHIELIECGT KDQINALKQG DATA SEQUENCE KIDLGFGRLK ITDPAIRHIV LHKEQLKLAI HKHHHLNQFA ATGVHLSQII DATA SEQUENCE DEPMLLYPVS QKPNFATFIQ SLFTELGLVP SKLTEIREIQ LALGLVAAGE DATA SEQUENCE GVCIVPASAM DIGVKNLLYI PILDDDAYSP ISLAVRNMDH SNYIPKILAC DATA SEQUENCE VQEVFATHHI RP 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 89 S HA 0.000 nan 4.470 nan 0.000 0.327 89 S C 0.000 174.627 174.600 0.044 0.000 1.055 89 S CA 0.000 58.217 58.200 0.027 0.000 1.107 89 S CB 0.000 63.205 63.200 0.009 0.000 0.593 90 Q N 1.405 121.243 119.800 0.064 0.000 2.354 90 Q HA 0.465 4.806 4.340 0.001 0.000 0.244 90 Q C -0.428 175.626 176.000 0.090 0.000 0.969 90 Q CA 0.350 56.199 55.803 0.077 0.000 0.885 90 Q CB 1.394 30.193 28.738 0.102 0.000 1.241 90 Q HN 0.563 nan 8.270 nan 0.000 0.461 91 T N 2.599 117.197 114.554 0.072 0.000 2.791 91 T HA 0.358 4.709 4.350 0.001 0.000 0.288 91 T C -0.713 173.980 174.700 -0.011 0.000 0.999 91 T CA -0.535 61.613 62.100 0.080 0.000 0.952 91 T CB 0.506 69.440 68.868 0.110 0.000 0.938 91 T HN 0.267 nan 8.240 nan 0.000 0.444 92 L N 4.815 126.004 121.223 -0.057 0.000 2.265 92 L HA 0.527 4.868 4.340 0.001 0.000 0.289 92 L C -0.047 176.729 176.870 -0.156 0.000 1.033 92 L CA -0.277 54.447 54.840 -0.194 0.000 0.814 92 L CB 0.388 42.306 42.059 -0.233 0.000 1.203 92 L HN 0.475 nan 8.230 nan 0.000 0.423 93 R N 5.901 126.313 120.500 -0.147 0.000 2.229 93 R HA 0.579 4.919 4.340 0.001 0.000 0.328 93 R C -0.919 175.338 176.300 -0.071 0.000 1.009 93 R CA -0.358 55.693 56.100 -0.082 0.000 0.864 93 R CB 1.035 31.307 30.300 -0.046 0.000 1.085 93 R HN 0.641 nan 8.270 nan 0.000 0.453 94 I N 1.747 122.309 120.570 -0.013 0.000 2.433 94 I HA 0.330 4.501 4.170 0.001 0.000 0.292 94 I C 0.595 176.803 176.117 0.151 0.000 1.001 94 I CA -0.685 60.657 61.300 0.071 0.000 1.119 94 I CB 2.165 40.224 38.000 0.097 0.000 1.289 94 I HN 0.640 nan 8.210 nan 0.000 0.438 95 G N 5.587 114.480 108.800 0.155 0.000 2.348 95 G HA2 0.554 4.515 3.960 0.001 0.000 0.312 95 G HA3 0.554 4.515 3.960 0.001 0.000 0.312 95 G C -1.310 173.746 174.900 0.260 0.000 1.126 95 G CA -0.175 45.001 45.100 0.126 0.000 0.865 95 G HN 0.624 nan 8.290 nan 0.000 0.474 96 Y N 0.009 120.361 120.300 0.087 0.000 2.615 96 Y HA 0.733 5.284 4.550 0.001 0.000 0.341 96 Y C -0.611 175.319 175.900 0.051 0.000 1.089 96 Y CA -1.819 56.333 58.100 0.086 0.000 1.049 96 Y CB 1.475 39.940 38.460 0.008 0.000 1.296 96 Y HN 0.675 nan 8.280 nan 0.000 0.470 97 V N -0.059 119.943 119.914 0.147 0.000 2.547 97 V HA 0.446 4.566 4.120 0.001 0.000 0.299 97 V C 0.805 177.048 176.094 0.248 0.000 1.040 97 V CA -0.037 62.299 62.300 0.061 0.000 0.913 97 V CB 0.952 32.803 31.823 0.048 0.000 0.992 97 V HN 1.146 nan 8.190 nan 0.000 0.449 98 S N 2.911 118.730 115.700 0.198 0.000 2.372 98 S HA -0.272 4.199 4.470 0.001 0.000 0.227 98 S C 2.021 176.774 174.600 0.255 0.000 1.044 98 S CA 1.878 60.252 58.200 0.290 0.000 1.050 98 S CB -1.161 62.162 63.200 0.205 0.000 0.901 98 S HN 1.559 nan 8.310 nan 0.000 0.447 99 S N 3.041 118.866 115.700 0.208 0.000 2.402 99 S HA -0.089 4.382 4.470 0.001 0.000 0.233 99 S C 1.805 176.532 174.600 0.210 0.000 1.030 99 S CA 1.402 59.736 58.200 0.223 0.000 1.003 99 S CB -1.078 62.145 63.200 0.039 0.000 0.813 99 S HN 0.547 nan 8.310 nan 0.000 0.477 100 L N 0.592 121.890 121.223 0.126 0.000 2.265 100 L HA 0.008 4.349 4.340 0.001 0.000 0.215 100 L C 2.440 179.275 176.870 -0.058 0.000 1.117 100 L CA 0.779 55.648 54.840 0.048 0.000 0.782 100 L CB -0.679 41.411 42.059 0.052 0.000 0.914 100 L HN 0.343 nan 8.230 nan 0.000 0.441 101 L N -1.499 119.647 121.223 -0.129 0.000 2.131 101 L HA -0.223 4.117 4.340 0.001 0.000 0.210 101 L C 2.247 178.910 176.870 -0.344 0.000 1.092 101 L CA 1.343 55.974 54.840 -0.347 0.000 0.759 101 L CB -0.528 41.224 42.059 -0.512 0.000 0.903 101 L HN 0.237 nan 8.230 nan 0.000 0.435 102 Y N -0.311 119.938 120.300 -0.084 0.000 2.519 102 Y HA 0.076 4.627 4.550 0.001 0.000 0.287 102 Y C 2.033 177.888 175.900 -0.075 0.000 1.128 102 Y CA 0.227 58.282 58.100 -0.075 0.000 1.282 102 Y CB -0.602 37.817 38.460 -0.068 0.000 1.027 102 Y HN 0.062 nan 8.280 nan 0.000 0.551 103 G N -0.164 108.667 108.800 0.051 0.000 2.735 103 G HA2 0.164 4.125 3.960 0.001 0.000 0.192 103 G HA3 0.164 4.125 3.960 0.001 0.000 0.192 103 G C 0.672 175.531 174.900 -0.068 0.000 1.547 103 G CA -0.377 44.722 45.100 -0.001 0.000 1.080 103 G HN 0.191 nan 8.290 nan 0.000 0.569 104 L N 0.092 121.262 121.223 -0.088 0.000 2.592 104 L HA 0.183 4.523 4.340 0.001 0.000 0.227 104 L C 2.394 179.181 176.870 -0.137 0.000 1.127 104 L CA -0.224 54.530 54.840 -0.144 0.000 0.884 104 L CB 0.010 41.968 42.059 -0.168 0.000 1.065 104 L HN 0.312 nan 8.230 nan 0.000 0.457 105 L N 1.619 122.741 121.223 -0.167 0.000 1.989 105 L HA -0.086 4.255 4.340 0.001 0.000 0.211 105 L C -0.475 176.239 176.870 -0.260 0.000 1.071 105 L CA 2.272 56.940 54.840 -0.287 0.000 0.749 105 L CB -1.408 40.415 42.059 -0.392 0.000 0.890 105 L HN 0.065 nan 8.230 nan 0.000 0.431 106 P HA -0.207 nan 4.420 nan 0.000 0.216 106 P C 1.353 178.606 177.300 -0.078 0.000 1.154 106 P CA 1.836 64.835 63.100 -0.169 0.000 0.865 106 P CB -0.075 31.524 31.700 -0.169 0.000 0.789 107 E N -0.810 119.338 120.200 -0.086 0.000 2.077 107 E HA -0.144 4.207 4.350 0.001 0.000 0.193 107 E C 2.053 178.668 176.600 0.023 0.000 0.989 107 E CA 0.890 57.270 56.400 -0.033 0.000 0.800 107 E CB -0.566 29.082 29.700 -0.086 0.000 0.746 107 E HN 0.269 nan 8.360 nan 0.000 0.452 108 I N 1.106 121.649 120.570 -0.046 0.000 2.286 108 I HA -0.267 3.904 4.170 0.001 0.000 0.248 108 I C 2.161 178.286 176.117 0.013 0.000 1.115 108 I CA 0.654 61.932 61.300 -0.036 0.000 1.392 108 I CB -0.202 37.724 38.000 -0.122 0.000 1.065 108 I HN 0.146 nan 8.210 nan 0.000 0.418 109 I N -0.007 120.540 120.570 -0.039 0.000 2.202 109 I HA -0.309 3.862 4.170 0.001 0.000 0.242 109 I C 2.543 178.732 176.117 0.120 0.000 1.091 109 I CA 1.783 63.083 61.300 -0.000 0.000 1.368 109 I CB -1.474 36.476 38.000 -0.084 0.000 1.058 109 I HN 0.252 nan 8.210 nan 0.000 0.410 110 Y N 1.510 121.805 120.300 -0.008 0.000 2.128 110 Y HA -0.293 4.257 4.550 0.001 0.000 0.284 110 Y C 2.623 178.543 175.900 0.032 0.000 1.154 110 Y CA 1.758 59.860 58.100 0.004 0.000 1.149 110 Y CB -0.279 38.167 38.460 -0.022 0.000 0.976 110 Y HN 0.074 nan 8.280 nan 0.000 0.505 111 L N -0.406 120.966 121.223 0.249 0.000 2.046 111 L HA -0.210 4.131 4.340 0.001 0.000 0.208 111 L C 2.210 179.126 176.870 0.077 0.000 1.077 111 L CA 1.899 56.831 54.840 0.153 0.000 0.747 111 L CB -1.220 40.925 42.059 0.144 0.000 0.896 111 L HN 0.381 nan 8.230 nan 0.000 0.432 112 F N 0.237 120.174 119.950 -0.022 0.000 2.134 112 F HA -0.232 4.296 4.527 0.001 0.000 0.299 112 F C 2.752 178.512 175.800 -0.066 0.000 1.097 112 F CA 1.976 59.958 58.000 -0.030 0.000 1.264 112 F CB -0.241 38.751 39.000 -0.014 0.000 1.001 112 F HN 0.059 nan 8.300 nan 0.000 0.479 113 R N -0.170 120.362 120.500 0.054 0.000 2.096 113 R HA -0.170 4.170 4.340 0.001 0.000 0.235 113 R C 2.225 178.394 176.300 -0.219 0.000 1.127 113 R CA 1.544 57.586 56.100 -0.096 0.000 0.968 113 R CB -0.162 30.068 30.300 -0.117 0.000 0.861 113 R HN 0.285 nan 8.270 nan 0.000 0.440 114 Q N 0.400 120.047 119.800 -0.256 0.000 2.079 114 Q HA -0.161 4.180 4.340 0.001 0.000 0.200 114 Q C 1.994 177.894 176.000 -0.167 0.000 0.974 114 Q CA 1.556 57.225 55.803 -0.222 0.000 0.840 114 Q CB -0.180 28.448 28.738 -0.185 0.000 0.898 114 Q HN 0.535 nan 8.270 nan 0.000 0.430 115 Q N 0.328 120.021 119.800 -0.180 0.000 2.172 115 Q HA 0.003 4.344 4.340 0.001 0.000 0.200 115 Q C 0.067 175.919 176.000 -0.245 0.000 0.964 115 Q CA 0.607 56.300 55.803 -0.182 0.000 0.855 115 Q CB 0.308 28.946 28.738 -0.168 0.000 0.918 115 Q HN 0.344 nan 8.270 nan 0.000 0.444 116 N N 0.717 119.195 118.700 -0.369 0.000 2.918 116 N HA 0.137 4.878 4.740 0.001 0.000 0.270 116 N C -2.290 173.077 175.510 -0.238 0.000 1.536 116 N CA -0.944 51.887 53.050 -0.365 0.000 0.877 116 N CB 1.234 39.316 38.487 -0.674 0.000 1.190 116 N HN 0.108 nan 8.380 nan 0.000 0.492 117 P HA -0.158 nan 4.420 nan 0.000 0.220 117 P C 1.263 178.533 177.300 -0.050 0.000 1.148 117 P CA 1.260 64.302 63.100 -0.097 0.000 0.803 117 P CB 0.416 32.067 31.700 -0.082 0.000 0.782 118 E N 0.713 120.884 120.200 -0.048 0.000 2.268 118 E HA -0.096 4.254 4.350 0.001 0.000 0.195 118 E C 0.774 177.386 176.600 0.020 0.000 0.995 118 E CA 0.391 56.783 56.400 -0.014 0.000 0.836 118 E CB -0.807 28.883 29.700 -0.017 0.000 0.763 118 E HN 0.326 nan 8.360 nan 0.000 0.491 119 I N 2.655 123.235 120.570 0.016 0.000 2.352 119 I HA 0.094 4.265 4.170 0.001 0.000 0.290 119 I C 0.346 176.537 176.117 0.122 0.000 1.036 119 I CA -0.683 60.665 61.300 0.080 0.000 1.336 119 I CB 0.387 38.453 38.000 0.109 0.000 1.407 119 I HN 0.008 nan 8.210 nan 0.000 0.497 120 H N 7.099 126.188 119.070 0.032 0.000 2.551 120 H HA 0.572 5.129 4.556 0.001 0.000 0.358 120 H C -0.790 174.559 175.328 0.035 0.000 1.151 120 H CA 0.153 56.215 56.048 0.023 0.000 1.374 120 H CB 0.886 30.653 29.762 0.008 0.000 1.473 120 H HN 0.408 nan 8.280 nan 0.000 0.574 121 I N 3.112 123.354 120.570 -0.547 0.000 2.582 121 I HA 0.259 4.429 4.170 0.001 0.000 0.292 121 I C -0.741 175.151 176.117 -0.375 0.000 1.066 121 I CA -0.577 60.532 61.300 -0.318 0.000 1.053 121 I CB 2.122 40.020 38.000 -0.170 0.000 1.241 121 I HN 0.567 nan 8.210 nan 0.000 0.421 122 E N 6.347 126.440 120.200 -0.179 0.000 2.224 122 E HA 0.551 4.902 4.350 0.001 0.000 0.265 122 E C -1.372 175.209 176.600 -0.033 0.000 0.878 122 E CA -0.708 55.638 56.400 -0.091 0.000 0.759 122 E CB 2.819 32.506 29.700 -0.022 0.000 1.164 122 E HN 0.382 nan 8.360 nan 0.000 0.414 123 L N 4.567 125.792 121.223 0.004 0.000 2.282 123 L HA 0.556 4.897 4.340 0.001 0.000 0.288 123 L C -0.398 176.607 176.870 0.226 0.000 1.033 123 L CA -0.648 54.257 54.840 0.108 0.000 0.807 123 L CB 0.870 42.927 42.059 -0.003 0.000 1.209 123 L HN 0.475 nan 8.230 nan 0.000 0.423 124 I N 2.896 123.610 120.570 0.240 0.000 2.439 124 I HA 0.187 4.358 4.170 0.001 0.000 0.283 124 I C 0.190 176.169 176.117 -0.231 0.000 1.023 124 I CA -0.524 60.816 61.300 0.067 0.000 1.100 124 I CB 2.192 40.198 38.000 0.010 0.000 1.238 124 I HN 0.654 nan 8.210 nan 0.000 0.445 125 E N 5.696 125.604 120.200 -0.487 0.000 2.480 125 E HA 0.111 4.461 4.350 0.001 0.000 0.258 125 E C -1.249 175.105 176.600 -0.410 0.000 0.984 125 E CA 0.149 56.010 56.400 -0.898 0.000 0.930 125 E CB 0.869 30.257 29.700 -0.520 0.000 0.936 125 E HN 0.662 nan 8.360 nan 0.000 0.466 126 C N 4.439 123.519 119.300 -0.365 0.000 2.871 126 C HA 0.588 5.048 4.460 0.001 0.000 0.378 126 C C 0.300 175.225 174.990 -0.109 0.000 1.052 126 C CA -0.050 58.868 59.018 -0.166 0.000 1.250 126 C CB 0.295 27.968 27.740 -0.111 0.000 1.689 126 C HN 0.920 nan 8.230 nan 0.000 0.506 127 G N 3.993 112.760 108.800 -0.056 0.000 2.491 127 G HA2 0.381 4.342 3.960 0.001 0.000 0.242 127 G HA3 0.381 4.342 3.960 0.001 0.000 0.242 127 G C 0.930 175.832 174.900 0.004 0.000 1.266 127 G CA 0.638 45.730 45.100 -0.013 0.000 0.844 127 G HN 0.980 nan 8.290 nan 0.000 0.571 128 T N 1.419 115.988 114.554 0.024 0.000 2.737 128 T HA -0.212 4.139 4.350 0.001 0.000 0.269 128 T C 2.348 177.074 174.700 0.043 0.000 1.040 128 T CA 1.737 63.861 62.100 0.040 0.000 1.142 128 T CB -0.107 68.787 68.868 0.043 0.000 0.861 128 T HN 0.510 nan 8.240 nan 0.000 0.456 129 K N 1.590 122.012 120.400 0.037 0.000 2.025 129 K HA -0.095 4.226 4.320 0.001 0.000 0.207 129 K C 1.847 178.461 176.600 0.023 0.000 1.049 129 K CA 1.459 57.767 56.287 0.036 0.000 0.933 129 K CB -0.619 31.901 32.500 0.033 0.000 0.714 129 K HN 0.199 nan 8.250 nan 0.000 0.438 130 D N 0.577 120.985 120.400 0.013 0.000 2.218 130 D HA -0.143 4.497 4.640 0.001 0.000 0.204 130 D C 1.689 177.987 176.300 -0.004 0.000 0.976 130 D CA 0.892 54.893 54.000 0.002 0.000 0.853 130 D CB 0.031 40.826 40.800 -0.008 0.000 0.939 130 D HN 0.461 nan 8.370 nan 0.000 0.481 131 Q N -0.084 119.716 119.800 -0.000 0.000 2.291 131 Q HA -0.072 4.268 4.340 0.001 0.000 0.205 131 Q C 2.108 178.102 176.000 -0.009 0.000 0.970 131 Q CA 0.338 56.138 55.803 -0.006 0.000 0.876 131 Q CB 0.269 29.010 28.738 0.004 0.000 0.935 131 Q HN 0.311 nan 8.270 nan 0.000 0.455 132 I N 1.352 121.923 120.570 0.002 0.000 2.163 132 I HA -0.261 3.909 4.170 0.001 0.000 0.240 132 I C 1.820 177.929 176.117 -0.013 0.000 1.081 132 I CA 1.314 62.611 61.300 -0.006 0.000 1.353 132 I CB -1.132 36.877 38.000 0.014 0.000 1.054 132 I HN 0.312 nan 8.210 nan 0.000 0.407 133 N N 1.281 119.977 118.700 -0.006 0.000 2.188 133 N HA -0.111 4.629 4.740 0.001 0.000 0.184 133 N C 1.941 177.443 175.510 -0.012 0.000 1.018 133 N CA 1.482 54.527 53.050 -0.008 0.000 0.858 133 N CB -0.098 38.386 38.487 -0.003 0.000 0.989 133 N HN 0.323 nan 8.380 nan 0.000 0.426 134 A N 1.893 124.705 122.820 -0.014 0.000 1.883 134 A HA -0.108 4.212 4.320 0.001 0.000 0.217 134 A C 2.407 179.979 177.584 -0.020 0.000 1.186 134 A CA 1.098 53.125 52.037 -0.017 0.000 0.624 134 A CB -0.807 18.182 19.000 -0.019 0.000 0.822 134 A HN 0.172 nan 8.150 nan 0.000 0.444 135 L N -1.021 120.186 121.223 -0.027 0.000 2.056 135 L HA -0.187 4.154 4.340 0.001 0.000 0.207 135 L C 2.604 179.458 176.870 -0.028 0.000 1.078 135 L CA 1.727 56.547 54.840 -0.033 0.000 0.749 135 L CB -0.392 41.636 42.059 -0.053 0.000 0.901 135 L HN 0.334 nan 8.230 nan 0.000 0.433 136 K N -0.213 120.171 120.400 -0.026 0.000 2.026 136 K HA -0.216 4.105 4.320 0.001 0.000 0.208 136 K C 2.122 178.713 176.600 -0.015 0.000 1.048 136 K CA 1.427 57.701 56.287 -0.021 0.000 0.929 136 K CB -0.158 32.331 32.500 -0.018 0.000 0.713 136 K HN 0.338 nan 8.250 nan 0.000 0.439 137 Q N -0.680 119.112 119.800 -0.012 0.000 2.364 137 Q HA -0.059 4.282 4.340 0.001 0.000 0.207 137 Q C 0.975 176.971 176.000 -0.007 0.000 0.970 137 Q CA 0.898 56.696 55.803 -0.008 0.000 0.888 137 Q CB 0.201 28.934 28.738 -0.007 0.000 0.951 137 Q HN 0.602 nan 8.270 nan 0.000 0.469 138 G N 1.048 109.843 108.800 -0.009 0.000 2.143 138 G HA2 -0.328 3.633 3.960 0.001 0.000 0.249 138 G HA3 -0.328 3.633 3.960 0.001 0.000 0.249 138 G C 0.701 175.597 174.900 -0.008 0.000 0.981 138 G CA 0.627 45.724 45.100 -0.005 0.000 0.665 138 G HN 0.300 nan 8.290 nan 0.000 0.528 139 K N -0.042 120.351 120.400 -0.011 0.000 2.103 139 K HA 0.147 4.468 4.320 0.001 0.000 0.204 139 K C 1.546 178.137 176.600 -0.015 0.000 1.052 139 K CA 1.395 57.676 56.287 -0.011 0.000 0.945 139 K CB -0.118 32.375 32.500 -0.011 0.000 0.722 139 K HN 0.826 nan 8.250 nan 0.000 0.443 140 I N -3.216 117.341 120.570 -0.021 0.000 3.067 140 I HA 0.292 4.462 4.170 0.001 0.000 0.312 140 I C -0.383 175.709 176.117 -0.042 0.000 1.073 140 I CA -0.919 60.363 61.300 -0.031 0.000 1.016 140 I CB 1.941 39.927 38.000 -0.023 0.000 1.227 140 I HN -0.243 nan 8.210 nan 0.000 0.456 141 D N 1.935 122.291 120.400 -0.074 0.000 2.463 141 D HA 0.322 4.963 4.640 0.001 0.000 0.237 141 D C 0.168 176.430 176.300 -0.063 0.000 1.013 141 D CA 0.905 54.860 54.000 -0.076 0.000 0.910 141 D CB 0.972 41.631 40.800 -0.235 0.000 1.080 141 D HN 0.343 nan 8.370 nan 0.000 0.498 142 L N 0.664 121.826 121.223 -0.101 0.000 2.362 142 L HA 0.603 4.944 4.340 0.001 0.000 0.275 142 L C 0.128 176.915 176.870 -0.139 0.000 0.998 142 L CA -0.906 53.842 54.840 -0.153 0.000 0.820 142 L CB 2.549 44.501 42.059 -0.179 0.000 1.270 142 L HN -0.154 nan 8.230 nan 0.000 0.415 143 G N 2.486 111.155 108.800 -0.219 0.000 2.522 143 G HA2 0.575 4.536 3.960 0.001 0.000 0.318 143 G HA3 0.575 4.536 3.960 0.001 0.000 0.318 143 G C -1.037 173.742 174.900 -0.202 0.000 1.192 143 G CA -0.236 44.793 45.100 -0.118 0.000 0.988 143 G HN 0.282 nan 8.290 nan 0.000 0.480 144 F N 2.402 122.377 119.950 0.042 0.000 2.404 144 F HA 0.608 5.136 4.527 0.001 0.000 0.358 144 F C 1.045 176.883 175.800 0.063 0.000 1.120 144 F CA 0.067 58.103 58.000 0.060 0.000 1.144 144 F CB 1.988 41.028 39.000 0.066 0.000 1.133 144 F HN 0.571 nan 8.300 nan 0.000 0.495 145 G N 2.503 111.418 108.800 0.191 0.000 2.975 145 G HA2 0.539 4.500 3.960 0.001 0.000 0.291 145 G HA3 0.539 4.500 3.960 0.001 0.000 0.291 145 G C -0.104 174.842 174.900 0.076 0.000 1.334 145 G CA -0.822 44.348 45.100 0.116 0.000 0.843 145 G HN 0.507 nan 8.290 nan 0.000 0.548 146 R N -1.206 119.301 120.500 0.013 0.000 2.535 146 R HA 0.349 4.690 4.340 0.001 0.000 0.323 146 R C -0.250 175.960 176.300 -0.151 0.000 0.979 146 R CA 0.016 56.079 56.100 -0.061 0.000 1.120 146 R CB 0.357 30.607 30.300 -0.084 0.000 1.306 146 R HN 0.257 nan 8.270 nan 0.000 0.540 147 L N 0.331 121.502 121.223 -0.086 0.000 2.371 147 L HA 0.475 4.815 4.340 0.001 0.000 0.262 147 L C -0.444 176.347 176.870 -0.132 0.000 1.006 147 L CA -0.995 53.790 54.840 -0.092 0.000 0.818 147 L CB 2.288 44.327 42.059 -0.033 0.000 1.354 147 L HN -0.189 nan 8.230 nan 0.000 0.415 148 K N 3.085 123.374 120.400 -0.185 0.000 2.357 148 K HA 0.485 4.805 4.320 0.001 0.000 0.251 148 K C -1.069 175.375 176.600 -0.260 0.000 1.069 148 K CA -0.348 55.665 56.287 -0.457 0.000 0.994 148 K CB 0.350 32.641 32.500 -0.348 0.000 1.411 148 K HN 0.533 nan 8.250 nan 0.000 0.450 149 I N 4.524 125.012 120.570 -0.135 0.000 2.297 149 I HA 0.049 4.220 4.170 0.001 0.000 0.291 149 I C 0.719 176.950 176.117 0.190 0.000 1.033 149 I CA -0.606 60.727 61.300 0.056 0.000 1.253 149 I CB 1.356 39.408 38.000 0.087 0.000 1.396 149 I HN 0.539 nan 8.210 nan 0.000 0.476 150 T N 1.730 116.352 114.554 0.114 0.000 2.913 150 T HA 0.298 4.649 4.350 0.001 0.000 0.297 150 T C -0.418 174.340 174.700 0.096 0.000 1.029 150 T CA -0.582 61.599 62.100 0.135 0.000 1.104 150 T CB 1.827 70.742 68.868 0.079 0.000 0.964 150 T HN 0.574 nan 8.240 nan 0.000 0.532 151 D N 2.187 122.632 120.400 0.075 0.000 2.878 151 D HA 0.248 4.889 4.640 0.001 0.000 0.211 151 D C -2.315 173.991 176.300 0.011 0.000 1.271 151 D CA -1.589 52.431 54.000 0.033 0.000 0.845 151 D CB 2.391 43.204 40.800 0.022 0.000 1.679 151 D HN 0.195 nan 8.370 nan 0.000 0.536 152 P HA -0.041 nan 4.420 nan 0.000 0.220 152 P C 0.827 178.116 177.300 -0.018 0.000 1.144 152 P CA 1.006 64.104 63.100 -0.002 0.000 0.800 152 P CB 0.338 32.037 31.700 -0.001 0.000 0.772 153 A N -1.570 121.234 122.820 -0.026 0.000 2.081 153 A HA 0.086 4.407 4.320 0.001 0.000 0.214 153 A C 0.929 178.472 177.584 -0.069 0.000 1.158 153 A CA 0.629 52.641 52.037 -0.042 0.000 0.724 153 A CB -0.233 18.745 19.000 -0.036 0.000 0.826 153 A HN 0.017 nan 8.150 nan 0.000 0.463 154 I N 0.404 120.923 120.570 -0.085 0.000 2.441 154 I HA 0.380 4.550 4.170 0.001 0.000 0.295 154 I C 0.206 176.214 176.117 -0.183 0.000 0.994 154 I CA -0.713 60.490 61.300 -0.162 0.000 1.144 154 I CB 1.377 39.244 38.000 -0.222 0.000 1.314 154 I HN 0.437 nan 8.210 nan 0.000 0.445 155 R N 4.833 125.209 120.500 -0.207 0.000 2.637 155 R HA 0.584 4.925 4.340 0.001 0.000 0.291 155 R C -1.090 175.068 176.300 -0.237 0.000 0.963 155 R CA -0.607 55.401 56.100 -0.153 0.000 0.901 155 R CB 1.745 32.005 30.300 -0.066 0.000 1.160 155 R HN 0.524 nan 8.270 nan 0.000 0.457 156 H N 2.609 121.670 119.070 -0.015 0.000 2.567 156 H HA 0.512 5.069 4.556 0.002 0.000 0.345 156 H C -0.367 174.953 175.328 -0.013 0.000 1.169 156 H CA -0.735 55.302 56.048 -0.018 0.000 1.227 156 H CB 1.929 31.690 29.762 -0.002 0.000 1.607 156 H HN 0.509 nan 8.280 nan 0.000 0.534 157 I N 2.218 122.868 120.570 0.133 0.000 2.531 157 I HA 0.090 4.261 4.170 0.001 0.000 0.283 157 I C -0.311 175.858 176.117 0.087 0.000 1.083 157 I CA -0.718 60.627 61.300 0.076 0.000 1.071 157 I CB 1.914 39.928 38.000 0.023 0.000 1.210 157 I HN 0.066 nan 8.210 nan 0.000 0.450 158 V N 6.656 126.623 119.914 0.089 0.000 2.521 158 V HA 0.158 4.278 4.120 0.001 0.000 0.286 158 V C 1.020 177.194 176.094 0.132 0.000 1.034 158 V CA 0.171 62.531 62.300 0.099 0.000 1.045 158 V CB 1.269 33.140 31.823 0.080 0.000 0.974 158 V HN 0.679 nan 8.190 nan 0.000 0.480 159 L N 3.042 124.380 121.223 0.192 0.000 2.349 159 L HA 0.351 4.692 4.340 0.001 0.000 0.200 159 L C 0.507 177.656 176.870 0.465 0.000 1.064 159 L CA 0.428 55.448 54.840 0.300 0.000 0.821 159 L CB 0.167 42.427 42.059 0.337 0.000 1.027 159 L HN 0.794 nan 8.230 nan 0.000 0.476 160 H N 0.229 119.437 119.070 0.229 0.000 3.154 160 H HA 0.289 4.846 4.556 0.001 0.000 0.330 160 H C -1.315 174.053 175.328 0.067 0.000 1.033 160 H CA -1.053 55.066 56.048 0.120 0.000 1.393 160 H CB 0.922 30.695 29.762 0.019 0.000 1.951 160 H HN -0.131 nan 8.280 nan 0.000 0.466 161 K N 3.753 123.965 120.400 -0.314 0.000 2.316 161 K HA 0.175 4.495 4.320 0.001 0.000 0.289 161 K C -0.199 176.028 176.600 -0.622 0.000 1.070 161 K CA -0.329 55.760 56.287 -0.330 0.000 0.928 161 K CB 1.094 33.388 32.500 -0.344 0.000 1.039 161 K HN 0.543 nan 8.250 nan 0.000 0.480 162 E N 3.090 123.040 120.200 -0.416 0.000 2.191 162 E HA 0.064 4.415 4.350 0.001 0.000 0.278 162 E C -0.738 175.859 176.600 -0.006 0.000 0.972 162 E CA -0.624 55.597 56.400 -0.298 0.000 0.804 162 E CB 1.056 30.661 29.700 -0.158 0.000 1.110 162 E HN 0.381 nan 8.360 nan 0.000 0.394 163 Q N 2.415 122.231 119.800 0.027 0.000 2.392 163 Q HA 0.186 4.527 4.340 0.001 0.000 0.262 163 Q C -0.419 175.633 176.000 0.087 0.000 1.003 163 Q CA 0.128 55.977 55.803 0.076 0.000 0.888 163 Q CB 0.888 29.656 28.738 0.051 0.000 1.260 163 Q HN 0.453 nan 8.270 nan 0.000 0.435 164 L N 2.587 123.869 121.223 0.098 0.000 2.334 164 L HA 0.397 4.737 4.340 0.001 0.000 0.277 164 L C 0.011 176.929 176.870 0.080 0.000 1.075 164 L CA -0.556 54.350 54.840 0.109 0.000 0.804 164 L CB 0.595 42.718 42.059 0.106 0.000 1.174 164 L HN 0.392 nan 8.230 nan 0.000 0.438 165 K N 2.795 123.258 120.400 0.104 0.000 2.340 165 K HA 0.530 4.851 4.320 0.001 0.000 0.244 165 K C -1.179 175.508 176.600 0.144 0.000 0.973 165 K CA -0.942 55.412 56.287 0.112 0.000 0.828 165 K CB 2.685 35.260 32.500 0.125 0.000 1.226 165 K HN 0.261 nan 8.250 nan 0.000 0.437 166 L N 1.788 123.087 121.223 0.127 0.000 2.264 166 L HA 0.371 4.712 4.340 0.001 0.000 0.287 166 L C -0.451 176.473 176.870 0.091 0.000 1.039 166 L CA -0.199 54.705 54.840 0.106 0.000 0.829 166 L CB 0.683 42.779 42.059 0.062 0.000 1.211 166 L HN 0.752 nan 8.230 nan 0.000 0.427 167 A N 7.043 129.938 122.820 0.124 0.000 2.488 167 A HA 0.545 4.866 4.320 0.001 0.000 0.249 167 A C -0.137 177.381 177.584 -0.110 0.000 1.083 167 A CA -0.070 51.978 52.037 0.020 0.000 0.768 167 A CB -0.344 18.727 19.000 0.118 0.000 1.017 167 A HN 0.852 nan 8.150 nan 0.000 0.496 168 I N -0.241 120.192 120.570 -0.228 0.000 2.969 168 I HA 0.426 4.597 4.170 0.001 0.000 0.307 168 I C -0.004 176.011 176.117 -0.171 0.000 1.149 168 I CA -0.926 60.242 61.300 -0.220 0.000 1.008 168 I CB 1.758 39.579 38.000 -0.299 0.000 1.232 168 I HN 0.761 nan 8.210 nan 0.000 0.435 169 H N 4.601 123.590 119.070 -0.136 0.000 2.897 169 H HA 0.087 4.644 4.556 0.001 0.000 0.347 169 H C 0.611 175.875 175.328 -0.106 0.000 1.068 169 H CA 0.813 56.798 56.048 -0.106 0.000 1.426 169 H CB 1.620 31.366 29.762 -0.027 0.000 1.410 169 H HN 0.872 nan 8.280 nan 0.000 0.597 170 K N 3.740 123.677 120.400 -0.772 0.000 2.281 170 K HA -0.160 4.161 4.320 0.001 0.000 0.203 170 K C 0.353 176.819 176.600 -0.223 0.000 1.046 170 K CA 1.456 57.442 56.287 -0.502 0.000 0.938 170 K CB 0.033 32.179 32.500 -0.590 0.000 0.737 170 K HN 0.569 nan 8.250 nan 0.000 0.458 171 H N -0.200 118.854 119.070 -0.026 0.000 2.529 171 H HA 0.114 4.671 4.556 0.001 0.000 0.277 171 H C -0.040 175.381 175.328 0.155 0.000 1.004 171 H CA -0.285 55.839 56.048 0.127 0.000 1.167 171 H CB -0.425 29.460 29.762 0.205 0.000 1.445 171 H HN 0.278 nan 8.280 nan 0.000 0.554 172 H N 1.541 120.711 119.070 0.166 0.000 2.815 172 H HA -0.065 4.491 4.556 0.001 0.000 0.350 172 H C 1.188 176.485 175.328 -0.052 0.000 1.080 172 H CA 0.359 56.422 56.048 0.026 0.000 1.433 172 H CB 0.811 30.535 29.762 -0.063 0.000 1.432 172 H HN 0.444 nan 8.280 nan 0.000 0.592 173 H N 2.743 121.709 119.070 -0.174 0.000 2.518 173 H HA -0.057 4.499 4.556 0.001 0.000 0.289 173 H C 1.645 176.978 175.328 0.008 0.000 1.051 173 H CA 1.267 57.266 56.048 -0.081 0.000 1.280 173 H CB -0.259 29.402 29.762 -0.169 0.000 1.380 173 H HN 0.490 nan 8.280 nan 0.000 0.566 174 L N 1.194 122.392 121.223 -0.042 0.000 2.552 174 L HA -0.069 4.272 4.340 0.001 0.000 0.227 174 L C 1.638 178.494 176.870 -0.023 0.000 1.146 174 L CA 0.525 55.353 54.840 -0.020 0.000 0.858 174 L CB -0.412 41.655 42.059 0.014 0.000 0.969 174 L HN 0.476 nan 8.230 nan 0.000 0.451 175 N N 0.594 119.296 118.700 0.003 0.000 2.443 175 N HA -0.277 4.464 4.740 0.001 0.000 0.184 175 N C 1.578 177.080 175.510 -0.014 0.000 1.037 175 N CA 1.237 54.290 53.050 0.006 0.000 0.896 175 N CB -0.525 37.975 38.487 0.022 0.000 0.959 175 N HN 0.609 nan 8.380 nan 0.000 0.442 176 Q N -1.188 118.548 119.800 -0.106 0.000 2.437 176 Q HA -0.049 4.292 4.340 0.001 0.000 0.210 176 Q C 0.056 176.003 176.000 -0.088 0.000 0.972 176 Q CA 0.746 56.456 55.803 -0.157 0.000 0.903 176 Q CB -0.339 28.227 28.738 -0.286 0.000 0.967 176 Q HN 0.266 nan 8.270 nan 0.000 0.486 177 F N 0.267 120.255 119.950 0.062 0.000 2.668 177 F HA 0.498 5.027 4.527 0.003 0.000 0.297 177 F C 1.690 177.513 175.800 0.038 0.000 1.124 177 F CA -0.905 57.127 58.000 0.053 0.000 1.353 177 F CB -0.095 38.942 39.000 0.062 0.000 0.992 177 F HN 0.140 nan 8.300 nan 0.000 0.524 178 A N 0.382 123.306 122.820 0.174 0.000 1.933 178 A HA -0.026 4.294 4.320 0.001 0.000 0.218 178 A C 2.376 180.021 177.584 0.103 0.000 1.175 178 A CA 1.829 53.932 52.037 0.111 0.000 0.628 178 A CB -0.679 18.360 19.000 0.064 0.000 0.814 178 A HN 0.282 nan 8.150 nan 0.000 0.444 179 A N -1.287 121.600 122.820 0.112 0.000 2.169 179 A HA 0.247 4.568 4.320 0.001 0.000 0.212 179 A C 1.946 179.578 177.584 0.081 0.000 1.153 179 A CA 1.876 53.964 52.037 0.085 0.000 0.756 179 A CB -0.440 18.607 19.000 0.078 0.000 0.813 179 A HN 0.681 nan 8.150 nan 0.000 0.471 180 T N -4.987 109.629 114.554 0.103 0.000 3.426 180 T HA 0.575 4.925 4.350 0.001 0.000 0.195 180 T C 0.828 175.533 174.700 0.009 0.000 0.963 180 T CA 0.909 63.039 62.100 0.050 0.000 1.154 180 T CB 0.353 69.244 68.868 0.039 0.000 1.377 180 T HN 1.599 nan 8.240 nan 0.000 0.342 181 G N 0.295 109.085 108.800 -0.016 0.000 2.341 181 G HA2 0.455 4.416 3.960 0.001 0.000 0.293 181 G HA3 0.455 4.416 3.960 0.001 0.000 0.293 181 G C -1.538 173.254 174.900 -0.180 0.000 1.298 181 G CA -0.239 44.824 45.100 -0.061 0.000 0.868 181 G HN 1.481 nan 8.290 nan 0.000 0.540 182 V N -2.953 116.881 119.914 -0.132 0.000 3.040 182 V HA 0.852 4.973 4.120 0.001 0.000 0.312 182 V C -0.544 175.456 176.094 -0.158 0.000 1.115 182 V CA -1.153 61.085 62.300 -0.103 0.000 0.998 182 V CB 1.900 33.769 31.823 0.077 0.000 1.042 182 V HN 0.992 nan 8.190 nan 0.000 0.433 183 H N 1.915 120.947 119.070 -0.063 0.000 2.499 183 H HA 0.522 5.078 4.556 0.000 0.000 0.340 183 H C 0.682 176.011 175.328 0.000 0.000 1.148 183 H CA -0.409 55.612 56.048 -0.044 0.000 1.215 183 H CB 2.645 32.378 29.762 -0.049 0.000 1.529 183 H HN 0.645 nan 8.280 nan 0.000 0.510 184 L N 1.314 122.578 121.223 0.067 0.000 2.127 184 L HA -0.222 4.119 4.340 0.001 0.000 0.211 184 L C 2.518 179.527 176.870 0.233 0.000 1.089 184 L CA 1.499 56.374 54.840 0.058 0.000 0.757 184 L CB -0.344 41.549 42.059 -0.276 0.000 0.899 184 L HN 0.613 nan 8.230 nan 0.000 0.434 185 S N -0.789 115.015 115.700 0.173 0.000 2.419 185 S HA -0.254 4.216 4.470 0.001 0.000 0.235 185 S C 1.732 176.423 174.600 0.151 0.000 1.019 185 S CA 1.048 59.341 58.200 0.155 0.000 0.982 185 S CB -0.317 62.934 63.200 0.084 0.000 0.789 185 S HN 0.548 nan 8.310 nan 0.000 0.490 186 Q N 0.601 120.503 119.800 0.170 0.000 2.425 186 Q HA 0.323 4.663 4.340 0.001 0.000 0.204 186 Q C 1.623 177.745 176.000 0.202 0.000 0.933 186 Q CA 0.786 56.697 55.803 0.180 0.000 0.939 186 Q CB -0.140 28.724 28.738 0.209 0.000 1.044 186 Q HN 0.955 nan 8.270 nan 0.000 0.513 187 I N -2.917 117.778 120.570 0.208 0.000 4.009 187 I HA 0.172 4.342 4.170 0.001 0.000 0.331 187 I C 1.487 177.682 176.117 0.130 0.000 1.462 187 I CA -0.224 61.191 61.300 0.192 0.000 1.117 187 I CB -0.062 38.058 38.000 0.200 0.000 1.091 187 I HN 0.019 nan 8.210 nan 0.000 0.410 188 I N -0.721 119.910 120.570 0.102 0.000 2.335 188 I HA -0.153 4.017 4.170 0.001 0.000 0.251 188 I C 0.874 176.952 176.117 -0.065 0.000 1.129 188 I CA 1.624 62.898 61.300 -0.043 0.000 1.402 188 I CB -0.471 37.519 38.000 -0.016 0.000 1.069 188 I HN 0.088 nan 8.210 nan 0.000 0.424 189 D N 0.722 121.127 120.400 0.009 0.000 2.395 189 D HA 0.124 4.765 4.640 0.001 0.000 0.213 189 D C 0.208 176.536 176.300 0.047 0.000 1.110 189 D CA 0.171 54.178 54.000 0.012 0.000 0.835 189 D CB 0.048 40.861 40.800 0.022 0.000 0.965 189 D HN 0.404 nan 8.370 nan 0.000 0.505 190 E N 1.757 122.000 120.200 0.072 0.000 2.290 190 E HA 0.168 4.519 4.350 0.001 0.000 0.277 190 E C -2.304 174.334 176.600 0.064 0.000 1.035 190 E CA -2.063 54.405 56.400 0.112 0.000 0.873 190 E CB 0.717 30.500 29.700 0.139 0.000 1.029 190 E HN -0.032 nan 8.360 nan 0.000 0.419 191 P HA -0.061 nan 4.420 nan 0.000 0.256 191 P C -0.378 176.951 177.300 0.048 0.000 1.173 191 P CA 0.845 63.977 63.100 0.053 0.000 0.768 191 P CB 0.211 31.951 31.700 0.067 0.000 0.758 192 M N 3.961 123.579 119.600 0.030 0.000 2.530 192 M HA 0.435 4.916 4.480 0.001 0.000 0.307 192 M C -1.394 174.942 176.300 0.059 0.000 1.161 192 M CA -0.872 54.454 55.300 0.043 0.000 0.903 192 M CB 1.580 34.194 32.600 0.023 0.000 1.711 192 M HN 0.077 nan 8.290 nan 0.000 0.451 193 L N 5.407 126.688 121.223 0.097 0.000 2.319 193 L HA 0.511 4.852 4.340 0.001 0.000 0.281 193 L C -0.989 175.999 176.870 0.197 0.000 1.005 193 L CA -0.635 54.283 54.840 0.129 0.000 0.828 193 L CB 1.335 43.471 42.059 0.129 0.000 1.227 193 L HN 0.679 nan 8.230 nan 0.000 0.415 194 L N 3.585 124.908 121.223 0.165 0.000 2.416 194 L HA 0.563 4.903 4.340 0.001 0.000 0.262 194 L C -0.677 176.367 176.870 0.291 0.000 1.093 194 L CA -0.727 54.214 54.840 0.169 0.000 0.801 194 L CB 1.143 43.245 42.059 0.072 0.000 1.191 194 L HN 0.492 nan 8.230 nan 0.000 0.459 195 Y N -0.497 119.926 120.300 0.204 0.000 2.641 195 Y HA 0.649 5.200 4.550 0.001 0.000 0.333 195 Y C -3.166 172.880 175.900 0.243 0.000 1.174 195 Y CA -2.256 55.951 58.100 0.178 0.000 1.057 195 Y CB 0.703 39.245 38.460 0.137 0.000 1.322 195 Y HN 0.242 nan 8.280 nan 0.000 0.457 196 P HA 0.371 nan 4.420 nan 0.000 0.306 196 P C -0.992 176.406 177.300 0.163 0.000 1.309 196 P CA -0.578 62.686 63.100 0.273 0.000 0.759 196 P CB 1.770 33.596 31.700 0.211 0.000 1.314 197 V N 0.274 120.261 119.914 0.121 0.000 2.318 197 V HA 0.489 4.610 4.120 0.001 0.000 0.271 197 V C 0.571 176.704 176.094 0.064 0.000 1.030 197 V CA 0.224 62.573 62.300 0.082 0.000 0.844 197 V CB -0.293 31.570 31.823 0.067 0.000 1.015 197 V HN 0.894 nan 8.190 nan 0.000 0.460 198 S N 3.300 119.035 115.700 0.057 0.000 2.703 198 S HA 0.455 4.926 4.470 0.001 0.000 0.273 198 S C -0.851 173.771 174.600 0.038 0.000 1.178 198 S CA -0.868 57.358 58.200 0.044 0.000 0.838 198 S CB 1.534 64.763 63.200 0.047 0.000 1.178 198 S HN 0.570 nan 8.310 nan 0.000 0.494 199 Q N 1.041 120.860 119.800 0.030 0.000 2.330 199 Q HA 0.254 4.595 4.340 0.001 0.000 0.279 199 Q C -0.686 175.333 176.000 0.032 0.000 1.024 199 Q CA 0.311 56.130 55.803 0.027 0.000 0.900 199 Q CB 0.365 29.115 28.738 0.021 0.000 1.221 199 Q HN 0.500 nan 8.270 nan 0.000 0.396 200 K N 4.628 125.046 120.400 0.030 0.000 2.118 200 K HA 0.406 4.726 4.320 0.001 0.000 0.264 200 K C -2.249 174.369 176.600 0.031 0.000 1.000 200 K CA -1.751 54.556 56.287 0.032 0.000 0.929 200 K CB 0.638 33.154 32.500 0.026 0.000 1.021 200 K HN 0.532 nan 8.250 nan 0.000 0.463 201 P HA 0.081 nan 4.420 nan 0.000 0.279 201 P C -1.398 175.934 177.300 0.055 0.000 1.239 201 P CA -0.324 62.802 63.100 0.043 0.000 0.789 201 P CB 0.752 32.480 31.700 0.046 0.000 0.933 202 N N 0.970 119.709 118.700 0.066 0.000 3.157 202 N HA 0.164 4.904 4.740 0.001 0.000 0.291 202 N C 0.263 175.843 175.510 0.116 0.000 1.515 202 N CA -0.996 52.107 53.050 0.087 0.000 0.807 202 N CB -0.271 38.266 38.487 0.084 0.000 1.672 202 N HN 0.115 nan 8.380 nan 0.000 0.592 203 F N 0.521 120.439 119.950 -0.055 0.000 2.236 203 F HA 0.003 4.531 4.527 0.001 0.000 0.302 203 F C 2.105 177.864 175.800 -0.069 0.000 1.073 203 F CA 1.812 59.748 58.000 -0.107 0.000 1.336 203 F CB -0.428 38.401 39.000 -0.286 0.000 1.040 203 F HN 0.685 nan 8.300 nan 0.000 0.507 204 A N -0.393 122.425 122.820 -0.002 0.000 1.873 204 A HA -0.210 4.110 4.320 0.001 0.000 0.215 204 A C 2.297 179.850 177.584 -0.050 0.000 1.186 204 A CA 2.380 54.392 52.037 -0.042 0.000 0.616 204 A CB -1.527 17.487 19.000 0.024 0.000 0.823 204 A HN 0.472 nan 8.150 nan 0.000 0.442 205 T N -3.460 111.089 114.554 -0.008 0.000 2.904 205 T HA -0.118 4.232 4.350 0.001 0.000 0.267 205 T C 1.717 176.393 174.700 -0.040 0.000 1.059 205 T CA 1.378 63.470 62.100 -0.013 0.000 1.137 205 T CB -0.516 68.359 68.868 0.013 0.000 0.879 205 T HN 0.315 nan 8.240 nan 0.000 0.467 206 F N 2.171 122.001 119.950 -0.201 0.000 2.095 206 F HA 0.015 4.542 4.527 0.001 0.000 0.298 206 F C 1.987 177.585 175.800 -0.336 0.000 1.104 206 F CA 1.128 58.966 58.000 -0.270 0.000 1.232 206 F CB -0.318 38.480 39.000 -0.338 0.000 0.987 206 F HN 0.036 nan 8.300 nan 0.000 0.475 207 I N 0.394 120.758 120.570 -0.343 0.000 2.394 207 I HA -0.258 3.913 4.170 0.001 0.000 0.251 207 I C 2.251 178.288 176.117 -0.132 0.000 1.136 207 I CA 1.323 62.414 61.300 -0.348 0.000 1.425 207 I CB -1.501 36.331 38.000 -0.281 0.000 1.079 207 I HN 0.374 nan 8.210 nan 0.000 0.425 208 Q N 0.401 120.164 119.800 -0.060 0.000 2.167 208 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 208 Q C 2.319 178.311 176.000 -0.013 0.000 0.970 208 Q CA 1.933 57.764 55.803 0.046 0.000 0.855 208 Q CB -0.071 28.662 28.738 -0.008 0.000 0.911 208 Q HN 0.601 nan 8.270 nan 0.000 0.438 209 S N 0.357 115.959 115.700 -0.163 0.000 2.428 209 S HA -0.050 4.421 4.470 0.001 0.000 0.230 209 S C 1.917 176.351 174.600 -0.277 0.000 1.014 209 S CA 0.441 58.518 58.200 -0.205 0.000 0.957 209 S CB -0.329 62.720 63.200 -0.251 0.000 0.784 209 S HN 0.264 nan 8.310 nan 0.000 0.499 210 L N -0.491 120.480 121.223 -0.419 0.000 2.046 210 L HA -0.047 4.294 4.340 0.001 0.000 0.208 210 L C 2.426 179.072 176.870 -0.373 0.000 1.077 210 L CA 1.538 56.086 54.840 -0.486 0.000 0.747 210 L CB -0.631 41.034 42.059 -0.656 0.000 0.896 210 L HN 0.263 nan 8.230 nan 0.000 0.432 211 F N -0.012 119.831 119.950 -0.177 0.000 2.113 211 F HA -0.171 4.357 4.527 0.002 0.000 0.297 211 F C 2.710 178.452 175.800 -0.097 0.000 1.103 211 F CA 1.634 59.567 58.000 -0.112 0.000 1.248 211 F CB -1.066 37.879 39.000 -0.091 0.000 0.999 211 F HN -0.030 nan 8.300 nan 0.000 0.475 212 T N -0.277 114.329 114.554 0.087 0.000 2.867 212 T HA -0.194 4.157 4.350 0.001 0.000 0.268 212 T C 1.670 176.358 174.700 -0.020 0.000 1.057 212 T CA 1.475 63.589 62.100 0.022 0.000 1.136 212 T CB -0.489 68.376 68.868 -0.005 0.000 0.874 212 T HN 0.512 nan 8.240 nan 0.000 0.466 213 E N 1.161 121.322 120.200 -0.064 0.000 2.481 213 E HA 0.033 4.384 4.350 0.001 0.000 0.195 213 E C 1.392 177.954 176.600 -0.063 0.000 1.047 213 E CA 0.402 56.757 56.400 -0.075 0.000 0.867 213 E CB -0.260 29.372 29.700 -0.114 0.000 0.858 213 E HN 0.442 nan 8.360 nan 0.000 0.513 214 L N 0.440 121.631 121.223 -0.053 0.000 2.769 214 L HA 0.343 4.683 4.340 0.001 0.000 0.240 214 L C 1.014 177.885 176.870 0.002 0.000 1.163 214 L CA 0.169 54.990 54.840 -0.032 0.000 0.962 214 L CB 0.428 42.458 42.059 -0.049 0.000 1.258 214 L HN 0.368 nan 8.230 nan 0.000 0.513 215 G N 1.205 110.009 108.800 0.008 0.000 2.198 215 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 215 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 215 G C -0.033 174.890 174.900 0.039 0.000 1.025 215 G CA 0.133 45.243 45.100 0.016 0.000 0.769 215 G HN 0.273 nan 8.290 nan 0.000 0.507 216 L N -0.591 120.680 121.223 0.080 0.000 2.331 216 L HA 0.755 5.096 4.340 0.001 0.000 0.275 216 L C 0.122 177.040 176.870 0.080 0.000 1.022 216 L CA -1.371 53.541 54.840 0.120 0.000 0.812 216 L CB 2.249 44.472 42.059 0.273 0.000 1.257 216 L HN -0.074 nan 8.230 nan 0.000 0.435 217 V N 2.203 122.114 119.914 -0.005 0.000 2.398 217 V HA 0.302 4.422 4.120 0.001 0.000 0.282 217 V C -2.258 173.727 176.094 -0.182 0.000 1.014 217 V CA -1.538 60.713 62.300 -0.083 0.000 0.838 217 V CB 1.291 33.084 31.823 -0.050 0.000 1.018 217 V HN 0.601 nan 8.190 nan 0.000 0.432 218 P HA 0.145 nan 4.420 nan 0.000 0.268 218 P C 0.866 178.039 177.300 -0.212 0.000 1.205 218 P CA 0.129 62.981 63.100 -0.413 0.000 0.771 218 P CB 0.894 32.192 31.700 -0.670 0.000 0.858 219 S N 1.521 117.133 115.700 -0.146 0.000 2.475 219 S HA 0.111 4.581 4.470 0.001 0.000 0.224 219 S C 0.331 174.891 174.600 -0.067 0.000 1.042 219 S CA 0.289 58.438 58.200 -0.084 0.000 0.935 219 S CB -0.118 63.050 63.200 -0.053 0.000 0.801 219 S HN 0.309 nan 8.310 nan 0.000 0.509 220 K N 1.488 121.847 120.400 -0.067 0.000 2.527 220 K HA 0.583 4.903 4.320 0.001 0.000 0.240 220 K C -1.483 175.090 176.600 -0.044 0.000 0.989 220 K CA 0.009 56.273 56.287 -0.039 0.000 0.985 220 K CB 1.560 34.052 32.500 -0.013 0.000 1.221 220 K HN 0.235 nan 8.250 nan 0.000 0.458 221 L N 1.713 122.910 121.223 -0.044 0.000 2.346 221 L HA 0.588 4.929 4.340 0.001 0.000 0.276 221 L C -0.425 176.444 176.870 -0.002 0.000 1.006 221 L CA -0.668 54.154 54.840 -0.031 0.000 0.817 221 L CB 2.336 44.362 42.059 -0.055 0.000 1.272 221 L HN 0.458 nan 8.230 nan 0.000 0.421 222 T N 1.241 115.807 114.554 0.022 0.000 2.881 222 T HA 0.297 4.647 4.350 0.001 0.000 0.290 222 T C -0.765 173.970 174.700 0.058 0.000 1.000 222 T CA -0.728 61.393 62.100 0.035 0.000 0.978 222 T CB 1.718 70.609 68.868 0.038 0.000 0.997 222 T HN 0.436 nan 8.240 nan 0.000 0.443 223 E N 2.796 123.030 120.200 0.057 0.000 2.229 223 E HA 0.368 4.718 4.350 0.001 0.000 0.283 223 E C -0.334 176.321 176.600 0.091 0.000 1.030 223 E CA -0.621 55.827 56.400 0.081 0.000 0.836 223 E CB 0.921 30.659 29.700 0.064 0.000 1.068 223 E HN 0.309 nan 8.360 nan 0.000 0.401 224 I N 2.479 123.128 120.570 0.131 0.000 2.562 224 I HA 0.198 4.369 4.170 0.001 0.000 0.301 224 I C 1.603 177.798 176.117 0.129 0.000 1.003 224 I CA -0.555 60.815 61.300 0.116 0.000 1.127 224 I CB 1.442 39.512 38.000 0.116 0.000 1.304 224 I HN 0.600 nan 8.210 nan 0.000 0.446 225 R N 2.193 122.745 120.500 0.086 0.000 2.094 225 R HA -0.145 4.196 4.340 0.001 0.000 0.239 225 R C 0.436 176.794 176.300 0.098 0.000 1.137 225 R CA 1.754 57.901 56.100 0.078 0.000 0.943 225 R CB 0.366 30.696 30.300 0.049 0.000 0.850 225 R HN 0.821 nan 8.270 nan 0.000 0.433 226 E N -1.480 118.762 120.200 0.070 0.000 2.435 226 E HA -0.018 4.332 4.350 0.001 0.000 0.272 226 E C 0.620 177.141 176.600 -0.131 0.000 1.031 226 E CA -0.493 55.936 56.400 0.048 0.000 0.872 226 E CB 0.020 29.742 29.700 0.036 0.000 1.588 226 E HN 0.093 nan 8.360 nan 0.000 0.460 227 I N 0.786 121.157 120.570 -0.331 0.000 2.226 227 I HA -0.328 3.843 4.170 0.001 0.000 0.245 227 I C 2.538 178.436 176.117 -0.365 0.000 1.100 227 I CA 2.354 63.227 61.300 -0.712 0.000 1.374 227 I CB -0.014 37.572 38.000 -0.691 0.000 1.057 227 I HN 0.592 nan 8.210 nan 0.000 0.413 228 Q N 0.112 119.805 119.800 -0.179 0.000 2.119 228 Q HA -0.250 4.091 4.340 0.001 0.000 0.201 228 Q C 2.233 178.184 176.000 -0.081 0.000 0.972 228 Q CA 1.587 57.326 55.803 -0.107 0.000 0.847 228 Q CB -0.702 28.027 28.738 -0.016 0.000 0.903 228 Q HN 0.477 nan 8.270 nan 0.000 0.433 229 L N 1.255 122.441 121.223 -0.062 0.000 2.056 229 L HA 0.017 4.358 4.340 0.001 0.000 0.207 229 L C 2.397 179.245 176.870 -0.037 0.000 1.078 229 L CA 1.967 56.788 54.840 -0.032 0.000 0.749 229 L CB -0.941 41.114 42.059 -0.007 0.000 0.901 229 L HN 0.286 nan 8.230 nan 0.000 0.433 230 A N -0.323 122.454 122.820 -0.072 0.000 1.883 230 A HA -0.195 4.126 4.320 0.001 0.000 0.217 230 A C 2.276 179.838 177.584 -0.037 0.000 1.186 230 A CA 2.158 54.170 52.037 -0.041 0.000 0.624 230 A CB -0.948 18.004 19.000 -0.081 0.000 0.822 230 A HN 0.502 nan 8.150 nan 0.000 0.444 231 L N -0.830 120.342 121.223 -0.085 0.000 2.056 231 L HA -0.106 4.235 4.340 0.001 0.000 0.207 231 L C 2.849 179.706 176.870 -0.022 0.000 1.078 231 L CA 1.018 55.830 54.840 -0.045 0.000 0.749 231 L CB -0.843 41.175 42.059 -0.068 0.000 0.901 231 L HN 0.501 nan 8.230 nan 0.000 0.433 232 G N 0.039 108.823 108.800 -0.026 0.000 2.442 232 G HA2 -0.225 3.735 3.960 0.001 0.000 0.219 232 G HA3 -0.225 3.735 3.960 0.001 0.000 0.219 232 G C 1.645 176.546 174.900 0.003 0.000 1.141 232 G CA 0.529 45.624 45.100 -0.008 0.000 0.763 232 G HN 0.228 nan 8.290 nan 0.000 0.554 233 L N 0.151 121.377 121.223 0.004 0.000 2.141 233 L HA -0.051 4.289 4.340 0.001 0.000 0.209 233 L C 2.974 179.853 176.870 0.015 0.000 1.094 233 L CA 0.270 55.117 54.840 0.012 0.000 0.763 233 L CB -0.232 41.839 42.059 0.019 0.000 0.908 233 L HN 0.108 nan 8.230 nan 0.000 0.437 234 V N -0.020 119.905 119.914 0.018 0.000 2.295 234 V HA -0.288 3.833 4.120 0.001 0.000 0.246 234 V C 2.755 178.877 176.094 0.047 0.000 1.049 234 V CA 1.795 64.109 62.300 0.024 0.000 1.024 234 V CB -0.919 30.908 31.823 0.008 0.000 0.648 234 V HN 0.484 nan 8.190 nan 0.000 0.447 235 A N 0.140 122.989 122.820 0.048 0.000 1.908 235 A HA -0.165 4.155 4.320 0.001 0.000 0.218 235 A C 2.347 179.969 177.584 0.064 0.000 1.181 235 A CA 2.197 54.294 52.037 0.100 0.000 0.627 235 A CB -0.768 18.261 19.000 0.049 0.000 0.818 235 A HN 0.613 nan 8.150 nan 0.000 0.445 236 A N -1.990 120.838 122.820 0.014 0.000 2.119 236 A HA 0.364 4.685 4.320 0.001 0.000 0.217 236 A C 1.813 179.362 177.584 -0.058 0.000 1.153 236 A CA 1.472 53.499 52.037 -0.017 0.000 0.692 236 A CB -0.847 18.150 19.000 -0.005 0.000 0.799 236 A HN 2.020 nan 8.150 nan 0.000 0.458 237 G N -1.073 107.692 108.800 -0.058 0.000 2.167 237 G HA2 -0.173 3.788 3.960 0.001 0.000 0.194 237 G HA3 -0.173 3.788 3.960 0.001 0.000 0.194 237 G C -0.077 174.812 174.900 -0.018 0.000 1.027 237 G CA 0.275 45.325 45.100 -0.085 0.000 0.717 237 G HN 0.557 nan 8.290 nan 0.000 0.501 238 E N 0.367 120.570 120.200 0.006 0.000 3.012 238 E HA 0.497 4.848 4.350 0.001 0.000 0.228 238 E C 1.063 177.686 176.600 0.039 0.000 1.184 238 E CA 0.453 56.866 56.400 0.021 0.000 1.407 238 E CB -0.395 29.316 29.700 0.017 0.000 1.438 238 E HN 1.640 nan 8.360 nan 0.000 0.435 239 G N -0.162 108.672 108.800 0.057 0.000 2.500 239 G HA2 -0.197 3.764 3.960 0.001 0.000 0.209 239 G HA3 -0.197 3.764 3.960 0.001 0.000 0.209 239 G C -0.464 174.450 174.900 0.023 0.000 1.283 239 G CA -0.493 44.645 45.100 0.063 0.000 0.960 239 G HN 0.643 nan 8.290 nan 0.000 0.528 240 V N -3.405 116.510 119.914 0.001 0.000 3.113 240 V HA 0.901 5.022 4.120 0.001 0.000 0.316 240 V C 0.228 176.349 176.094 0.044 0.000 1.125 240 V CA -0.314 61.962 62.300 -0.041 0.000 1.026 240 V CB 1.536 33.276 31.823 -0.138 0.000 1.080 240 V HN 2.395 nan 8.190 nan 0.000 0.444 241 C N 2.530 121.873 119.300 0.072 0.000 2.752 241 C HA 0.629 5.090 4.460 0.001 0.000 0.360 241 C C -0.542 174.571 174.990 0.206 0.000 1.081 241 C CA -0.456 58.661 59.018 0.166 0.000 1.272 241 C CB -0.031 27.822 27.740 0.188 0.000 1.754 241 C HN 0.940 nan 8.230 nan 0.000 0.483 242 I N 6.495 127.213 120.570 0.246 0.000 2.416 242 I HA 0.475 4.646 4.170 0.001 0.000 0.288 242 I C 0.390 176.752 176.117 0.409 0.000 1.051 242 I CA 0.294 61.745 61.300 0.251 0.000 1.375 242 I CB 0.828 38.931 38.000 0.172 0.000 1.407 242 I HN 0.621 nan 8.210 nan 0.000 0.516 243 V N 4.560 124.681 119.914 0.345 0.000 3.130 243 V HA 0.698 4.819 4.120 0.001 0.000 0.310 243 V C -2.858 173.375 176.094 0.232 0.000 1.158 243 V CA -2.526 59.988 62.300 0.357 0.000 1.029 243 V CB 1.757 33.717 31.823 0.228 0.000 1.057 243 V HN 0.393 nan 8.190 nan 0.000 0.436 244 P HA 0.369 nan 4.420 nan 0.000 0.274 244 P C 0.747 178.060 177.300 0.022 0.000 1.246 244 P CA 0.419 63.574 63.100 0.092 0.000 0.795 244 P CB 0.920 32.641 31.700 0.035 0.000 1.006 245 A N 1.692 124.522 122.820 0.016 0.000 1.917 245 A HA -0.215 4.106 4.320 0.001 0.000 0.219 245 A C 2.068 179.600 177.584 -0.086 0.000 1.182 245 A CA 2.589 54.609 52.037 -0.029 0.000 0.633 245 A CB -1.978 17.026 19.000 0.006 0.000 0.819 245 A HN 0.636 nan 8.150 nan 0.000 0.448 246 S N -0.086 115.587 115.700 -0.046 0.000 2.474 246 S HA 0.162 4.633 4.470 0.001 0.000 0.235 246 S C 1.858 176.389 174.600 -0.115 0.000 0.997 246 S CA 1.009 59.177 58.200 -0.053 0.000 0.949 246 S CB -0.522 62.682 63.200 0.007 0.000 0.766 246 S HN 0.901 nan 8.310 nan 0.000 0.517 247 A N 2.025 124.751 122.820 -0.158 0.000 2.070 247 A HA 0.070 4.390 4.320 0.001 0.000 0.220 247 A C 2.186 179.544 177.584 -0.378 0.000 1.159 247 A CA 1.369 53.251 52.037 -0.258 0.000 0.656 247 A CB -0.828 18.070 19.000 -0.171 0.000 0.800 247 A HN 0.573 nan 8.150 nan 0.000 0.453 248 M N -0.454 118.839 119.600 -0.511 0.000 2.195 248 M HA -0.211 4.270 4.480 0.001 0.000 0.260 248 M C 0.884 176.908 176.300 -0.460 0.000 1.066 248 M CA 1.741 56.494 55.300 -0.912 0.000 1.089 248 M CB -0.460 31.668 32.600 -0.786 0.000 1.377 248 M HN 0.281 nan 8.290 nan 0.000 0.411 249 D N 0.203 120.446 120.400 -0.262 0.000 2.355 249 D HA 0.154 4.795 4.640 0.001 0.000 0.218 249 D C 0.235 176.467 176.300 -0.114 0.000 1.004 249 D CA 0.396 54.323 54.000 -0.122 0.000 0.880 249 D CB -0.127 40.651 40.800 -0.038 0.000 0.911 249 D HN 0.291 nan 8.370 nan 0.000 0.528 250 I N 1.162 121.558 120.570 -0.290 0.000 2.662 250 I HA 0.015 4.186 4.170 0.001 0.000 0.285 250 I C 1.596 177.631 176.117 -0.136 0.000 1.161 250 I CA 0.034 61.087 61.300 -0.412 0.000 1.415 250 I CB 0.912 38.498 38.000 -0.690 0.000 1.385 250 I HN -0.013 nan 8.210 nan 0.000 0.552 251 G N 6.767 115.545 108.800 -0.037 0.000 3.375 251 G HA2 0.226 4.186 3.960 0.001 0.000 0.247 251 G HA3 0.226 4.186 3.960 0.001 0.000 0.247 251 G C 0.321 175.226 174.900 0.009 0.000 1.343 251 G CA -0.271 44.834 45.100 0.009 0.000 1.368 251 G HN 0.396 nan 8.290 nan 0.000 0.549 252 V N 1.170 121.083 119.914 -0.002 0.000 2.614 252 V HA 0.181 4.302 4.120 0.001 0.000 0.291 252 V C 0.348 176.448 176.094 0.010 0.000 1.049 252 V CA -0.619 61.683 62.300 0.003 0.000 1.038 252 V CB 1.186 33.005 31.823 -0.006 0.000 0.980 252 V HN 0.231 nan 8.190 nan 0.000 0.481 253 K N 3.304 123.703 120.400 -0.001 0.000 2.098 253 K HA 0.312 4.633 4.320 0.001 0.000 0.257 253 K C 0.554 177.121 176.600 -0.055 0.000 0.999 253 K CA -0.418 55.858 56.287 -0.017 0.000 0.924 253 K CB 0.341 32.835 32.500 -0.011 0.000 1.028 253 K HN 0.765 nan 8.250 nan 0.000 0.466 254 N N 0.088 118.726 118.700 -0.103 0.000 2.747 254 N HA -0.211 4.530 4.740 0.001 0.000 0.249 254 N C -0.719 174.592 175.510 -0.332 0.000 1.107 254 N CA 0.681 53.599 53.050 -0.221 0.000 0.707 254 N CB -1.380 36.990 38.487 -0.194 0.000 1.054 254 N HN 0.429 nan 8.380 nan 0.000 0.555 255 L N 0.223 121.280 121.223 -0.277 0.000 2.334 255 L HA 0.641 4.981 4.340 0.001 0.000 0.270 255 L C 0.590 177.139 176.870 -0.534 0.000 1.018 255 L CA -0.751 53.833 54.840 -0.427 0.000 0.811 255 L CB 1.444 43.223 42.059 -0.466 0.000 1.271 255 L HN -0.043 nan 8.230 nan 0.000 0.443 256 L N 0.664 121.494 121.223 -0.654 0.000 2.309 256 L HA 0.496 4.837 4.340 0.001 0.000 0.261 256 L C -1.659 174.739 176.870 -0.788 0.000 1.021 256 L CA -0.748 53.762 54.840 -0.550 0.000 0.823 256 L CB 2.267 44.180 42.059 -0.244 0.000 1.366 256 L HN 0.368 nan 8.230 nan 0.000 0.423 257 Y N 1.358 121.645 120.300 -0.021 0.000 2.445 257 Y HA 0.403 4.954 4.550 0.001 0.000 0.332 257 Y C -0.588 175.317 175.900 0.008 0.000 1.037 257 Y CA -0.656 57.439 58.100 -0.008 0.000 1.296 257 Y CB 0.958 39.413 38.460 -0.009 0.000 1.099 257 Y HN 0.204 nan 8.280 nan 0.000 0.496 258 I N 5.841 126.478 120.570 0.112 0.000 2.452 258 I HA 0.242 4.413 4.170 0.001 0.000 0.287 258 I C -2.144 174.025 176.117 0.085 0.000 1.079 258 I CA -2.812 58.547 61.300 0.099 0.000 1.387 258 I CB 0.220 38.282 38.000 0.103 0.000 1.404 258 I HN 0.290 nan 8.210 nan 0.000 0.522 259 P HA 0.094 nan 4.420 nan 0.000 0.265 259 P C -0.443 176.849 177.300 -0.015 0.000 1.187 259 P CA 0.209 63.325 63.100 0.026 0.000 0.766 259 P CB 0.344 32.050 31.700 0.009 0.000 0.820 260 I N 3.584 124.134 120.570 -0.034 0.000 2.312 260 I HA 0.130 4.301 4.170 0.001 0.000 0.290 260 I C 1.419 177.437 176.117 -0.165 0.000 1.008 260 I CA -0.361 60.882 61.300 -0.095 0.000 1.226 260 I CB 0.859 38.818 38.000 -0.068 0.000 1.371 260 I HN 0.273 nan 8.210 nan 0.000 0.468 261 L N 4.167 125.192 121.223 -0.329 0.000 2.554 261 L HA 0.051 4.392 4.340 0.001 0.000 0.226 261 L C 0.558 177.218 176.870 -0.350 0.000 1.137 261 L CA 0.344 54.941 54.840 -0.404 0.000 0.863 261 L CB -0.450 41.216 42.059 -0.655 0.000 0.985 261 L HN 0.596 nan 8.230 nan 0.000 0.451 262 D N 0.492 120.716 120.400 -0.295 0.000 2.382 262 D HA -0.040 4.601 4.640 0.001 0.000 0.240 262 D C 0.356 176.628 176.300 -0.046 0.000 1.146 262 D CA 0.041 53.969 54.000 -0.120 0.000 0.897 262 D CB 1.354 42.092 40.800 -0.102 0.000 1.197 262 D HN -0.004 nan 8.370 nan 0.000 0.432 263 D N 0.231 120.634 120.400 0.004 0.000 2.224 263 D HA -0.092 4.549 4.640 0.001 0.000 0.205 263 D C 0.784 177.164 176.300 0.133 0.000 0.965 263 D CA 0.924 54.957 54.000 0.055 0.000 0.852 263 D CB 0.169 41.000 40.800 0.051 0.000 0.947 263 D HN 0.358 nan 8.370 nan 0.000 0.494 264 D N 0.055 120.474 120.400 0.033 0.000 2.339 264 D HA 0.087 4.728 4.640 0.001 0.000 0.217 264 D C 0.510 176.639 176.300 -0.285 0.000 1.050 264 D CA 0.078 54.031 54.000 -0.079 0.000 0.856 264 D CB 0.239 40.931 40.800 -0.181 0.000 0.922 264 D HN 0.004 nan 8.370 nan 0.000 0.518 265 A N 1.407 124.161 122.820 -0.110 0.000 3.026 265 A HA 0.302 4.623 4.320 0.001 0.000 0.272 265 A C -0.629 176.985 177.584 0.049 0.000 1.782 265 A CA -0.268 51.700 52.037 -0.114 0.000 1.451 265 A CB -1.457 17.486 19.000 -0.095 0.000 1.081 265 A HN 0.227 nan 8.150 nan 0.000 0.611 266 Y N -1.676 118.652 120.300 0.046 0.000 2.562 266 Y HA 0.743 5.293 4.550 0.001 0.000 0.345 266 Y C -0.335 175.672 175.900 0.178 0.000 1.045 266 Y CA -1.426 56.715 58.100 0.068 0.000 1.028 266 Y CB 0.984 39.449 38.460 0.008 0.000 1.297 266 Y HN 0.078 nan 8.280 nan 0.000 0.463 267 S N 3.952 119.817 115.700 0.275 0.000 2.566 267 S HA 0.544 5.015 4.470 0.001 0.000 0.324 267 S C -2.965 171.686 174.600 0.086 0.000 1.081 267 S CA -1.809 56.464 58.200 0.121 0.000 1.105 267 S CB 0.746 64.017 63.200 0.119 0.000 0.981 267 S HN 0.510 nan 8.310 nan 0.000 0.464 268 P HA 0.301 nan 4.420 nan 0.000 0.286 268 P C -0.674 176.644 177.300 0.029 0.000 1.321 268 P CA -0.288 62.857 63.100 0.076 0.000 0.790 268 P CB 0.187 31.963 31.700 0.127 0.000 0.897 269 I N 3.311 123.919 120.570 0.065 0.000 2.396 269 I HA 0.165 4.336 4.170 0.001 0.000 0.289 269 I C 0.878 177.093 176.117 0.162 0.000 1.056 269 I CA 0.407 61.784 61.300 0.129 0.000 1.365 269 I CB 0.497 38.620 38.000 0.205 0.000 1.407 269 I HN 0.388 nan 8.210 nan 0.000 0.509 270 S N 6.643 122.427 115.700 0.140 0.000 2.569 270 S HA 0.672 5.142 4.470 0.001 0.000 0.280 270 S C -0.962 173.689 174.600 0.085 0.000 1.111 270 S CA -0.956 57.316 58.200 0.120 0.000 0.887 270 S CB 2.175 65.421 63.200 0.078 0.000 1.095 270 S HN 0.416 nan 8.310 nan 0.000 0.476 271 L N 1.993 123.218 121.223 0.004 0.000 2.289 271 L HA 0.829 5.170 4.340 0.001 0.000 0.285 271 L C -0.228 176.588 176.870 -0.090 0.000 1.049 271 L CA -0.378 54.337 54.840 -0.209 0.000 0.804 271 L CB 1.003 42.858 42.059 -0.341 0.000 1.195 271 L HN 1.046 nan 8.230 nan 0.000 0.428 272 A N 5.884 128.610 122.820 -0.156 0.000 2.304 272 A HA 0.738 5.059 4.320 0.001 0.000 0.314 272 A C -0.818 176.636 177.584 -0.216 0.000 1.187 272 A CA -0.182 51.730 52.037 -0.209 0.000 0.810 272 A CB 0.923 19.828 19.000 -0.158 0.000 1.183 272 A HN 0.995 nan 8.150 nan 0.000 0.487 273 V N 0.261 120.049 119.914 -0.209 0.000 3.126 273 V HA 0.666 4.786 4.120 0.001 0.000 0.314 273 V C -0.184 175.827 176.094 -0.138 0.000 1.138 273 V CA -1.477 60.740 62.300 -0.138 0.000 1.034 273 V CB 1.504 33.273 31.823 -0.090 0.000 1.075 273 V HN 0.833 nan 8.190 nan 0.000 0.442 274 R N 1.886 122.328 120.500 -0.096 0.000 2.401 274 R HA 0.222 4.563 4.340 0.001 0.000 0.299 274 R C 0.903 177.132 176.300 -0.118 0.000 1.064 274 R CA -0.203 55.837 56.100 -0.099 0.000 1.000 274 R CB 0.141 30.396 30.300 -0.075 0.000 0.973 274 R HN 0.851 nan 8.270 nan 0.000 0.438 275 N N 2.340 120.973 118.700 -0.112 0.000 2.184 275 N HA -0.258 4.483 4.740 0.001 0.000 0.188 275 N C 1.093 176.505 175.510 -0.165 0.000 0.923 275 N CA 2.050 55.038 53.050 -0.104 0.000 0.897 275 N CB -0.010 38.431 38.487 -0.077 0.000 1.060 275 N HN 0.534 nan 8.380 nan 0.000 0.763 276 M N 0.195 119.660 119.600 -0.225 0.000 2.494 276 M HA 0.082 4.563 4.480 0.001 0.000 0.232 276 M C -0.246 175.669 176.300 -0.643 0.000 1.137 276 M CA 0.044 55.080 55.300 -0.441 0.000 1.012 276 M CB -0.549 31.898 32.600 -0.255 0.000 1.567 276 M HN 0.025 nan 8.290 nan 0.000 0.486 277 D N 1.389 121.569 120.400 -0.368 0.000 2.346 277 D HA -0.025 4.615 4.640 0.001 0.000 0.267 277 D C -0.168 175.963 176.300 -0.282 0.000 1.320 277 D CA 0.475 54.317 54.000 -0.263 0.000 0.951 277 D CB 0.028 40.759 40.800 -0.116 0.000 1.079 277 D HN 0.383 nan 8.370 nan 0.000 0.509 278 H N 1.580 120.583 119.070 -0.112 0.000 2.591 278 H HA 0.224 4.781 4.556 0.001 0.000 0.302 278 H C 0.316 175.530 175.328 -0.189 0.000 1.163 278 H CA -0.656 55.316 56.048 -0.127 0.000 1.049 278 H CB 0.464 30.178 29.762 -0.080 0.000 1.543 278 H HN 0.121 nan 8.280 nan 0.000 0.523 279 S N 1.288 116.834 115.700 -0.258 0.000 2.603 279 S HA -0.072 4.399 4.470 0.001 0.000 0.268 279 S C 1.518 175.875 174.600 -0.404 0.000 1.317 279 S CA -0.714 57.217 58.200 -0.449 0.000 1.012 279 S CB 0.712 63.257 63.200 -1.092 0.000 0.926 279 S HN 0.707 nan 8.310 nan 0.000 0.539 280 N N 1.691 120.245 118.700 -0.244 0.000 2.309 280 N HA -0.197 4.544 4.740 0.001 0.000 0.182 280 N C 1.337 176.839 175.510 -0.014 0.000 1.018 280 N CA 1.440 54.436 53.050 -0.091 0.000 0.876 280 N CB -0.841 37.642 38.487 -0.008 0.000 0.972 280 N HN 0.835 nan 8.380 nan 0.000 0.434 281 Y N -0.408 119.964 120.300 0.120 0.000 2.497 281 Y HA 0.216 4.766 4.550 0.001 0.000 0.292 281 Y C 2.040 178.014 175.900 0.122 0.000 1.137 281 Y CA -0.102 58.118 58.100 0.200 0.000 1.285 281 Y CB -0.703 37.882 38.460 0.208 0.000 0.991 281 Y HN -0.018 nan 8.280 nan 0.000 0.556 282 I N 1.720 122.313 120.570 0.038 0.000 2.141 282 I HA -0.116 4.055 4.170 0.001 0.000 0.236 282 I C -0.196 175.956 176.117 0.058 0.000 1.071 282 I CA 0.812 62.146 61.300 0.057 0.000 1.345 282 I CB -1.544 36.426 38.000 -0.049 0.000 1.066 282 I HN 0.079 nan 8.210 nan 0.000 0.406 283 P HA -0.186 nan 4.420 nan 0.000 0.218 283 P C 1.300 178.645 177.300 0.076 0.000 1.148 283 P CA 1.642 64.764 63.100 0.036 0.000 0.822 283 P CB -0.136 31.573 31.700 0.015 0.000 0.784 284 K N -0.836 119.644 120.400 0.133 0.000 2.026 284 K HA -0.130 4.191 4.320 0.001 0.000 0.208 284 K C 2.123 178.882 176.600 0.266 0.000 1.048 284 K CA 1.040 57.448 56.287 0.201 0.000 0.929 284 K CB -0.670 31.999 32.500 0.281 0.000 0.713 284 K HN 0.059 nan 8.250 nan 0.000 0.439 285 I N 1.436 122.165 120.570 0.264 0.000 2.493 285 I HA -0.187 3.984 4.170 0.001 0.000 0.254 285 I C 1.697 177.866 176.117 0.087 0.000 1.160 285 I CA 1.150 62.543 61.300 0.155 0.000 1.445 285 I CB -0.013 37.990 38.000 0.006 0.000 1.086 285 I HN 0.104 nan 8.210 nan 0.000 0.433 286 L N -0.310 120.946 121.223 0.056 0.000 2.109 286 L HA -0.095 4.246 4.340 0.001 0.000 0.207 286 L C 2.641 179.498 176.870 -0.022 0.000 1.086 286 L CA 1.079 55.917 54.840 -0.003 0.000 0.760 286 L CB -0.921 41.135 42.059 -0.004 0.000 0.910 286 L HN 0.243 nan 8.230 nan 0.000 0.437 287 A N -0.440 122.392 122.820 0.020 0.000 1.908 287 A HA -0.246 4.075 4.320 0.001 0.000 0.218 287 A C 2.432 180.020 177.584 0.006 0.000 1.181 287 A CA 1.980 54.026 52.037 0.014 0.000 0.627 287 A CB -1.178 17.843 19.000 0.036 0.000 0.818 287 A HN 0.532 nan 8.150 nan 0.000 0.445 288 C N -1.282 118.043 119.300 0.042 0.000 2.413 288 C HA -0.079 4.382 4.460 0.001 0.000 0.276 288 C C 2.731 177.688 174.990 -0.057 0.000 1.236 288 C CA 1.050 60.091 59.018 0.038 0.000 1.735 288 C CB -1.362 26.450 27.740 0.121 0.000 2.031 288 C HN 0.468 nan 8.230 nan 0.000 0.474 289 V N 0.356 120.185 119.914 -0.140 0.000 2.332 289 V HA -0.269 3.851 4.120 0.001 0.000 0.248 289 V C 2.540 178.307 176.094 -0.545 0.000 1.055 289 V CA 2.179 64.231 62.300 -0.412 0.000 1.038 289 V CB -0.845 30.688 31.823 -0.483 0.000 0.651 289 V HN 0.482 nan 8.190 nan 0.000 0.450 290 Q N 0.208 119.831 119.800 -0.295 0.000 2.045 290 Q HA -0.256 4.085 4.340 0.001 0.000 0.206 290 Q C 2.266 178.250 176.000 -0.026 0.000 0.991 290 Q CA 2.429 58.147 55.803 -0.142 0.000 0.851 290 Q CB -0.361 28.343 28.738 -0.056 0.000 0.911 290 Q HN 0.727 nan 8.270 nan 0.000 0.418 291 E N -1.355 118.836 120.200 -0.016 0.000 2.077 291 E HA -0.143 4.208 4.350 0.001 0.000 0.193 291 E C 1.793 178.433 176.600 0.068 0.000 0.989 291 E CA 1.269 57.688 56.400 0.031 0.000 0.800 291 E CB 0.120 29.837 29.700 0.028 0.000 0.746 291 E HN 0.223 nan 8.360 nan 0.000 0.452 292 V N 0.712 120.663 119.914 0.061 0.000 2.427 292 V HA -0.211 3.910 4.120 0.001 0.000 0.248 292 V C 1.983 178.215 176.094 0.230 0.000 1.051 292 V CA 1.274 63.638 62.300 0.106 0.000 1.048 292 V CB -0.551 31.285 31.823 0.021 0.000 0.666 292 V HN 0.274 nan 8.190 nan 0.000 0.456 293 F N 1.165 121.085 119.950 -0.050 0.000 2.095 293 F HA -0.154 4.374 4.527 0.002 0.000 0.298 293 F C 2.519 178.304 175.800 -0.026 0.000 1.104 293 F CA 1.092 59.057 58.000 -0.059 0.000 1.232 293 F CB -1.506 37.459 39.000 -0.059 0.000 0.987 293 F HN 0.133 nan 8.300 nan 0.000 0.475 294 A N -0.707 122.227 122.820 0.191 0.000 1.917 294 A HA -0.213 4.108 4.320 0.001 0.000 0.219 294 A C 2.134 179.733 177.584 0.025 0.000 1.182 294 A CA 2.289 54.379 52.037 0.088 0.000 0.633 294 A CB -1.360 17.681 19.000 0.069 0.000 0.819 294 A HN 0.357 nan 8.150 nan 0.000 0.448 295 T N -1.362 113.231 114.554 0.065 0.000 3.160 295 T HA 0.029 4.380 4.350 0.001 0.000 0.257 295 T C 0.484 175.096 174.700 -0.146 0.000 1.147 295 T CA 1.260 63.364 62.100 0.006 0.000 1.064 295 T CB -0.304 68.629 68.868 0.109 0.000 0.949 295 T HN 0.675 nan 8.240 nan 0.000 0.526 296 H N -0.179 118.719 119.070 -0.288 0.000 2.885 296 H HA 0.223 4.780 4.556 0.001 0.000 0.254 296 H C -0.314 174.770 175.328 -0.408 0.000 1.185 296 H CA -0.778 55.033 56.048 -0.395 0.000 1.029 296 H CB 0.102 29.750 29.762 -0.191 0.000 1.743 296 H HN 0.267 nan 8.280 nan 0.000 0.632 297 H N -0.454 118.620 119.070 0.005 0.000 2.882 297 H HA -0.137 4.420 4.556 0.002 0.000 0.314 297 H C -0.354 174.930 175.328 -0.073 0.000 1.270 297 H CA 0.964 56.994 56.048 -0.029 0.000 1.165 297 H CB -2.393 27.346 29.762 -0.039 0.000 1.436 297 H HN 0.390 nan 8.280 nan 0.000 0.431 298 I N 0.393 120.936 120.570 -0.045 0.000 2.730 298 I HA 0.566 4.737 4.170 0.001 0.000 0.298 298 I C 0.465 176.555 176.117 -0.045 0.000 1.089 298 I CA -1.184 60.003 61.300 -0.187 0.000 1.041 298 I CB 2.470 40.081 38.000 -0.648 0.000 1.235 298 I HN 0.115 nan 8.210 nan 0.000 0.423 299 R N 4.086 124.577 120.500 -0.016 0.000 2.867 299 R HA 0.794 5.134 4.340 0.001 0.000 0.268 299 R C -2.965 173.422 176.300 0.146 0.000 1.014 299 R CA -1.342 54.811 56.100 0.089 0.000 0.946 299 R CB 0.197 30.536 30.300 0.065 0.000 1.208 299 R HN 0.253 nan 8.270 nan 0.000 0.477 300 P HA 0.000 nan 4.420 nan 0.000 0.216 300 P CA 0.000 63.180 63.100 0.134 0.000 0.800 300 P CB 0.000 31.761 31.700 0.102 0.000 0.726