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 2qsx_1_B DATA FIRST_RESID 17 DATA SEQUENCE LLVVDVTPSF ASLWLVPNIN DFHQRHPNIR VKILTGDGAV XXXXGESDLH DATA SEQUENCE VRCLPLSTHY EYSQLLCEET LLLIGNTNLP KXXXNQAISH YPFIPQTTRP DATA SEQUENCE QLWEQFKQEN DXXXXITYHS VGFEHFYLAC EAVRXEKGLA LLPDFXAQFS DATA SEQUENCE ILRGDIQHIG NLKLHSGYGY YVVIPNFRLT SRKVALFHDW LKDKLT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.854 176.870 -0.027 0.000 1.165 17 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 17 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 18 L N 5.843 127.035 121.223 -0.051 0.000 2.296 18 L HA 0.820 5.161 4.340 0.001 0.000 0.286 18 L C -1.141 175.623 176.870 -0.177 0.000 1.023 18 L CA -0.260 54.501 54.840 -0.131 0.000 0.812 18 L CB 1.757 43.701 42.059 -0.192 0.000 1.223 18 L HN 0.405 nan 8.230 nan 0.000 0.421 19 V N 6.104 125.910 119.914 -0.179 0.000 2.370 19 V HA 0.540 4.660 4.120 0.001 0.000 0.283 19 V C -0.162 175.777 176.094 -0.257 0.000 1.023 19 V CA -0.564 61.631 62.300 -0.175 0.000 0.857 19 V CB 1.454 33.210 31.823 -0.113 0.000 0.985 19 V HN 0.644 nan 8.190 nan 0.000 0.443 20 V N 1.004 120.753 119.914 -0.274 0.000 2.715 20 V HA 0.774 4.895 4.120 0.001 0.000 0.310 20 V C -0.842 175.151 176.094 -0.168 0.000 1.054 20 V CA -0.577 61.549 62.300 -0.290 0.000 0.928 20 V CB 2.131 33.716 31.823 -0.398 0.000 1.007 20 V HN 0.774 nan 8.190 nan 0.000 0.437 21 D N 3.033 123.336 120.400 -0.161 0.000 2.471 21 D HA 0.619 5.259 4.640 0.001 0.000 0.245 21 D C -0.557 175.758 176.300 0.024 0.000 1.116 21 D CA -0.079 53.898 54.000 -0.038 0.000 0.853 21 D CB 1.743 42.555 40.800 0.021 0.000 1.123 21 D HN 0.988 nan 8.370 nan 0.000 0.540 22 V N 0.794 120.740 119.914 0.053 0.000 3.141 22 V HA 0.750 4.870 4.120 0.001 0.000 0.312 22 V C 0.412 176.581 176.094 0.125 0.000 1.157 22 V CA -0.768 61.563 62.300 0.052 0.000 1.041 22 V CB 1.019 32.906 31.823 0.106 0.000 1.071 22 V HN 0.560 nan 8.190 nan 0.000 0.441 23 T N -0.690 113.974 114.554 0.185 0.000 2.903 23 T HA 0.296 4.647 4.350 0.001 0.000 0.314 23 T C -1.460 173.348 174.700 0.181 0.000 1.078 23 T CA -0.192 62.042 62.100 0.224 0.000 1.114 23 T CB 0.693 69.776 68.868 0.358 0.000 0.987 23 T HN 0.677 nan 8.240 nan 0.000 0.548 24 P HA -0.109 nan 4.420 nan 0.000 0.216 24 P C 1.641 178.883 177.300 -0.097 0.000 1.154 24 P CA 1.253 64.269 63.100 -0.139 0.000 0.865 24 P CB -0.075 31.414 31.700 -0.351 0.000 0.789 25 S N -1.888 113.909 115.700 0.162 0.000 2.406 25 S HA -0.037 4.434 4.470 0.001 0.000 0.224 25 S C 1.605 176.337 174.600 0.220 0.000 1.030 25 S CA 0.316 58.660 58.200 0.241 0.000 0.958 25 S CB -1.141 62.328 63.200 0.449 0.000 0.811 25 S HN 0.099 nan 8.310 nan 0.000 0.489 26 F N 2.934 122.994 119.950 0.184 0.000 2.161 26 F HA -0.205 4.323 4.527 0.001 0.000 0.300 26 F C 2.319 178.253 175.800 0.224 0.000 1.089 26 F CA 1.086 59.220 58.000 0.225 0.000 1.282 26 F CB -0.452 38.703 39.000 0.258 0.000 1.010 26 F HN 0.198 nan 8.300 nan 0.000 0.485 27 A N -0.181 122.844 122.820 0.340 0.000 1.845 27 A HA -0.221 4.099 4.320 0.001 0.000 0.215 27 A C 2.343 179.962 177.584 0.058 0.000 1.195 27 A CA 2.466 54.625 52.037 0.203 0.000 0.616 27 A CB -1.405 17.657 19.000 0.102 0.000 0.832 27 A HN 0.493 nan 8.150 nan 0.000 0.443 28 S N -0.526 115.162 115.700 -0.020 0.000 2.425 28 S HA 0.100 4.570 4.470 0.001 0.000 0.225 28 S C 1.733 176.320 174.600 -0.022 0.000 1.024 28 S CA 1.135 59.306 58.200 -0.048 0.000 0.951 28 S CB -0.471 62.666 63.200 -0.105 0.000 0.796 28 S HN 0.393 nan 8.310 nan 0.000 0.498 29 L N -2.046 119.180 121.223 0.005 0.000 2.375 29 L HA 0.302 4.642 4.340 0.001 0.000 0.215 29 L C 2.135 179.006 176.870 0.002 0.000 1.108 29 L CA 0.603 55.446 54.840 0.006 0.000 0.830 29 L CB -0.119 41.937 42.059 -0.005 0.000 0.959 29 L HN 0.450 nan 8.230 nan 0.000 0.457 30 W N -1.001 120.157 121.300 -0.237 0.000 4.168 30 W HA 0.106 4.767 4.660 0.001 0.000 0.211 30 W C 1.751 178.127 176.519 -0.238 0.000 1.002 30 W CA -0.149 57.018 57.345 -0.296 0.000 1.903 30 W CB 0.131 29.306 29.460 -0.474 0.000 0.828 30 W HN -0.184 nan 8.180 nan 0.000 0.876 31 L N 0.757 121.972 121.223 -0.014 0.000 2.027 31 L HA -0.049 4.292 4.340 0.001 0.000 0.206 31 L C 2.033 178.843 176.870 -0.099 0.000 1.074 31 L CA 2.051 56.934 54.840 0.072 0.000 0.745 31 L CB -1.222 41.104 42.059 0.445 0.000 0.898 31 L HN -0.045 nan 8.230 nan 0.000 0.433 32 V N 0.449 120.314 119.914 -0.082 0.000 2.343 32 V HA -0.169 3.952 4.120 0.001 0.000 0.247 32 V C -0.050 175.901 176.094 -0.238 0.000 1.051 32 V CA 1.958 64.194 62.300 -0.107 0.000 1.036 32 V CB -1.866 29.915 31.823 -0.069 0.000 0.654 32 V HN 0.356 nan 8.190 nan 0.000 0.451 33 P HA -0.114 nan 4.420 nan 0.000 0.217 33 P C 1.252 178.181 177.300 -0.618 0.000 1.148 33 P CA 1.420 64.132 63.100 -0.646 0.000 0.828 33 P CB -0.041 31.173 31.700 -0.810 0.000 0.783 34 N N -1.708 116.633 118.700 -0.598 0.000 2.294 34 N HA 0.110 4.850 4.740 0.001 0.000 0.186 34 N C 1.550 177.012 175.510 -0.080 0.000 1.107 34 N CA -0.028 52.730 53.050 -0.487 0.000 0.884 34 N CB 0.026 37.841 38.487 -1.120 0.000 1.030 34 N HN 0.140 nan 8.380 nan 0.000 0.482 35 I N 1.562 122.081 120.570 -0.086 0.000 2.454 35 I HA -0.231 3.940 4.170 0.001 0.000 0.254 35 I C 1.414 177.453 176.117 -0.130 0.000 1.156 35 I CA 0.983 62.229 61.300 -0.090 0.000 1.433 35 I CB 0.094 38.073 38.000 -0.035 0.000 1.082 35 I HN -0.029 nan 8.210 nan 0.000 0.432 36 N N 1.063 119.743 118.700 -0.033 0.000 2.137 36 N HA -0.276 4.465 4.740 0.001 0.000 0.190 36 N C 1.469 176.966 175.510 -0.023 0.000 1.017 36 N CA 1.818 54.877 53.050 0.014 0.000 0.859 36 N CB -0.434 38.048 38.487 -0.008 0.000 1.002 36 N HN 0.496 nan 8.380 nan 0.000 0.428 37 D N -0.754 119.650 120.400 0.006 0.000 2.117 37 D HA -0.149 4.492 4.640 0.001 0.000 0.197 37 D C 1.754 177.977 176.300 -0.129 0.000 0.987 37 D CA 0.641 54.682 54.000 0.068 0.000 0.829 37 D CB -0.185 40.799 40.800 0.306 0.000 0.961 37 D HN 0.217 nan 8.370 nan 0.000 0.460 38 F N 0.531 120.029 119.950 -0.753 0.000 2.134 38 F HA -0.194 4.334 4.527 0.001 0.000 0.299 38 F C 2.239 177.713 175.800 -0.543 0.000 1.097 38 F CA 1.634 58.911 58.000 -1.204 0.000 1.264 38 F CB -0.392 37.503 39.000 -1.841 0.000 1.001 38 F HN 0.119 nan 8.300 nan 0.000 0.479 39 H N -0.108 118.771 119.070 -0.318 0.000 2.423 39 H HA -0.129 4.428 4.556 0.001 0.000 0.297 39 H C 2.268 177.428 175.328 -0.280 0.000 1.075 39 H CA 1.530 57.409 56.048 -0.282 0.000 1.342 39 H CB -0.637 29.059 29.762 -0.111 0.000 1.395 39 H HN 0.476 nan 8.280 nan 0.000 0.530 40 Q N 0.805 120.530 119.800 -0.126 0.000 2.061 40 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 40 Q C 2.328 178.183 176.000 -0.242 0.000 0.984 40 Q CA 1.222 56.944 55.803 -0.136 0.000 0.846 40 Q CB 0.175 28.860 28.738 -0.088 0.000 0.902 40 Q HN 0.362 nan 8.270 nan 0.000 0.421 41 R N -0.811 119.455 120.500 -0.390 0.000 2.073 41 R HA -0.074 4.266 4.340 0.001 0.000 0.234 41 R C 0.355 176.123 176.300 -0.887 0.000 1.134 41 R CA 1.014 56.723 56.100 -0.651 0.000 0.952 41 R CB 0.034 29.843 30.300 -0.818 0.000 0.850 41 R HN 0.364 nan 8.270 nan 0.000 0.433 42 H N -0.425 118.355 119.070 -0.483 0.000 2.380 42 H HA 0.183 4.739 4.556 0.001 0.000 0.231 42 H C -1.930 173.226 175.328 -0.287 0.000 1.415 42 H CA -1.892 53.898 56.048 -0.430 0.000 1.433 42 H CB 1.281 30.654 29.762 -0.649 0.000 1.544 42 H HN 0.132 nan 8.280 nan 0.000 0.503 43 P HA -0.111 nan 4.420 nan 0.000 0.220 43 P C 0.614 177.895 177.300 -0.031 0.000 1.148 43 P CA 0.926 63.991 63.100 -0.058 0.000 0.803 43 P CB 0.417 32.074 31.700 -0.073 0.000 0.782 44 N N -0.439 118.255 118.700 -0.011 0.000 2.515 44 N HA 0.048 4.789 4.740 0.001 0.000 0.185 44 N C 0.489 176.018 175.510 0.031 0.000 1.109 44 N CA 0.278 53.329 53.050 0.002 0.000 0.903 44 N CB -0.313 38.177 38.487 0.005 0.000 0.969 44 N HN 0.227 nan 8.380 nan 0.000 0.450 45 I N 1.634 122.253 120.570 0.082 0.000 2.306 45 I HA 0.185 4.356 4.170 0.001 0.000 0.288 45 I C -0.004 176.256 176.117 0.238 0.000 1.036 45 I CA -0.541 60.851 61.300 0.155 0.000 1.221 45 I CB 0.778 38.918 38.000 0.232 0.000 1.385 45 I HN -0.069 nan 8.210 nan 0.000 0.472 46 R N 4.447 125.019 120.500 0.121 0.000 2.539 46 R HA 0.571 4.912 4.340 0.001 0.000 0.275 46 R C -0.814 175.559 176.300 0.121 0.000 1.077 46 R CA -0.489 55.671 56.100 0.101 0.000 1.097 46 R CB 1.324 31.631 30.300 0.011 0.000 1.018 46 R HN 0.330 nan 8.270 nan 0.000 0.483 47 V N 2.377 122.366 119.914 0.126 0.000 2.531 47 V HA 0.269 4.390 4.120 0.001 0.000 0.301 47 V C -0.390 175.695 176.094 -0.014 0.000 1.034 47 V CA -0.876 61.431 62.300 0.012 0.000 0.865 47 V CB 1.722 33.531 31.823 -0.024 0.000 0.995 47 V HN 0.642 nan 8.190 nan 0.000 0.424 48 K N 5.114 125.477 120.400 -0.062 0.000 2.240 48 K HA 0.614 4.935 4.320 0.001 0.000 0.271 48 K C -1.026 175.532 176.600 -0.070 0.000 1.018 48 K CA -0.521 55.736 56.287 -0.049 0.000 0.874 48 K CB 0.956 33.429 32.500 -0.044 0.000 1.098 48 K HN 0.673 nan 8.250 nan 0.000 0.458 49 I N 6.806 127.355 120.570 -0.036 0.000 2.297 49 I HA 0.182 4.353 4.170 0.001 0.000 0.291 49 I C -0.201 175.909 176.117 -0.012 0.000 1.033 49 I CA -0.587 60.701 61.300 -0.021 0.000 1.253 49 I CB 0.678 38.693 38.000 0.025 0.000 1.396 49 I HN 0.463 nan 8.210 nan 0.000 0.476 50 L N 5.629 126.841 121.223 -0.018 0.000 2.387 50 L HA 0.614 4.954 4.340 0.001 0.000 0.266 50 L C 0.468 177.348 176.870 0.017 0.000 1.059 50 L CA -0.565 54.273 54.840 -0.004 0.000 0.801 50 L CB 1.827 43.881 42.059 -0.008 0.000 1.223 50 L HN 0.564 nan 8.230 nan 0.000 0.456 51 T N -1.632 112.933 114.554 0.018 0.000 2.907 51 T HA 0.875 5.226 4.350 0.001 0.000 0.292 51 T C -0.393 174.329 174.700 0.037 0.000 1.043 51 T CA -0.660 61.455 62.100 0.025 0.000 1.003 51 T CB 2.183 71.040 68.868 -0.018 0.000 1.084 51 T HN 0.927 nan 8.240 nan 0.000 0.483 52 G N 0.807 109.639 108.800 0.055 0.000 2.519 52 G HA2 0.495 4.456 3.960 0.001 0.000 0.292 52 G HA3 0.495 4.456 3.960 0.001 0.000 0.292 52 G C -1.204 173.751 174.900 0.091 0.000 1.507 52 G CA -0.397 44.746 45.100 0.071 0.000 0.806 52 G HN 0.853 nan 8.290 nan 0.000 0.523 53 D N -0.567 119.896 120.400 0.105 0.000 2.594 53 D HA 0.320 4.961 4.640 0.001 0.000 0.256 53 D C 0.955 177.300 176.300 0.076 0.000 1.393 53 D CA 0.514 54.585 54.000 0.119 0.000 0.797 53 D CB 0.347 41.266 40.800 0.199 0.000 1.110 53 D HN 0.753 nan 8.370 nan 0.000 0.495 54 G N 0.049 108.877 108.800 0.048 0.000 2.583 54 G HA2 0.592 4.553 3.960 0.001 0.000 0.280 54 G HA3 0.592 4.553 3.960 0.001 0.000 0.280 54 G C -0.097 174.788 174.900 -0.025 0.000 1.376 54 G CA -0.440 44.671 45.100 0.018 0.000 1.043 54 G HN 0.334 nan 8.290 nan 0.000 0.538 55 A N -1.411 121.387 122.820 -0.036 0.000 2.483 55 A HA 0.495 4.816 4.320 0.001 0.000 0.238 55 A C 0.365 177.886 177.584 -0.103 0.000 1.070 55 A CA -0.011 51.985 52.037 -0.069 0.000 0.770 55 A CB 0.253 19.226 19.000 -0.045 0.000 1.008 55 A HN 0.678 nan 8.150 nan 0.000 0.497 62 E N 0.694 120.946 120.200 0.086 0.000 2.106 62 E HA 0.065 4.416 4.350 0.001 0.000 0.192 62 E C 0.582 177.194 176.600 0.019 0.000 0.984 62 E CA 0.811 57.241 56.400 0.049 0.000 0.806 62 E CB 0.097 29.818 29.700 0.035 0.000 0.750 62 E HN 0.381 nan 8.360 nan 0.000 0.458 63 S N 0.551 116.248 115.700 -0.006 0.000 2.617 63 S HA 0.109 4.580 4.470 0.001 0.000 0.283 63 S C 0.038 174.512 174.600 -0.210 0.000 1.189 63 S CA -0.853 57.243 58.200 -0.172 0.000 1.036 63 S CB 1.369 64.350 63.200 -0.366 0.000 1.014 63 S HN 0.149 nan 8.310 nan 0.000 0.522 64 D N 0.311 120.554 120.400 -0.262 0.000 2.327 64 D HA 0.209 4.850 4.640 0.001 0.000 0.205 64 D C 0.148 176.268 176.300 -0.300 0.000 0.989 64 D CA 0.490 54.339 54.000 -0.252 0.000 0.873 64 D CB 0.387 41.060 40.800 -0.211 0.000 0.955 64 D HN 0.279 nan 8.370 nan 0.000 0.515 65 L N 0.291 121.273 121.223 -0.400 0.000 2.549 65 L HA 0.324 4.664 4.340 0.001 0.000 0.259 65 L C -1.872 174.737 176.870 -0.434 0.000 0.934 65 L CA -0.580 54.080 54.840 -0.300 0.000 0.865 65 L CB 2.144 44.106 42.059 -0.161 0.000 1.352 65 L HN -0.183 nan 8.230 nan 0.000 0.410 66 H N 2.562 121.585 119.070 -0.078 0.000 2.621 66 H HA 0.735 5.292 4.556 0.001 0.000 0.360 66 H C -1.020 174.249 175.328 -0.100 0.000 1.163 66 H CA -0.734 55.272 56.048 -0.071 0.000 1.194 66 H CB 2.362 32.093 29.762 -0.053 0.000 1.649 66 H HN 0.316 nan 8.280 nan 0.000 0.532 67 V N 3.218 123.122 119.914 -0.017 0.000 2.444 67 V HA 0.488 4.609 4.120 0.001 0.000 0.294 67 V C -0.257 175.806 176.094 -0.053 0.000 1.022 67 V CA -0.740 61.471 62.300 -0.148 0.000 0.850 67 V CB 1.156 32.639 31.823 -0.565 0.000 0.992 67 V HN 0.651 nan 8.190 nan 0.000 0.426 68 R N 1.922 122.423 120.500 0.002 0.000 2.807 68 R HA 0.534 4.875 4.340 0.001 0.000 0.276 68 R C -1.116 175.185 176.300 0.003 0.000 0.979 68 R CA -0.565 55.547 56.100 0.019 0.000 0.928 68 R CB 2.011 32.283 30.300 -0.045 0.000 1.191 68 R HN 0.686 nan 8.270 nan 0.000 0.471 69 C N 4.094 123.371 119.300 -0.039 0.000 2.255 69 C HA 0.680 5.140 4.460 0.001 0.000 0.326 69 C C -0.470 174.546 174.990 0.043 0.000 1.258 69 C CA -0.324 58.575 59.018 -0.198 0.000 1.676 69 C CB -1.250 26.365 27.740 -0.207 0.000 2.314 69 C HN 0.552 nan 8.230 nan 0.000 0.509 70 L N 6.760 128.032 121.223 0.082 0.000 2.393 70 L HA 0.538 4.879 4.340 0.001 0.000 0.260 70 L C -2.306 174.496 176.870 -0.114 0.000 1.002 70 L CA -2.070 52.753 54.840 -0.029 0.000 0.818 70 L CB 2.137 43.961 42.059 -0.392 0.000 1.369 70 L HN 0.326 nan 8.230 nan 0.000 0.412 71 P HA 0.012 nan 4.420 nan 0.000 0.264 71 P C -0.670 176.612 177.300 -0.030 0.000 1.183 71 P CA 0.069 62.841 63.100 -0.546 0.000 0.763 71 P CB 0.324 31.778 31.700 -0.409 0.000 0.807 72 L N 2.608 123.842 121.223 0.018 0.000 2.513 72 L HA 0.197 4.538 4.340 0.001 0.000 0.272 72 L C 0.903 177.814 176.870 0.067 0.000 1.187 72 L CA 1.054 56.005 54.840 0.184 0.000 0.895 72 L CB -0.112 42.021 42.059 0.124 0.000 1.147 72 L HN 0.428 nan 8.230 nan 0.000 0.483 73 S N 0.413 116.143 115.700 0.048 0.000 2.547 73 S HA 0.389 4.860 4.470 0.001 0.000 0.270 73 S C 0.390 174.829 174.600 -0.268 0.000 1.150 73 S CA -0.216 57.831 58.200 -0.254 0.000 0.850 73 S CB 1.697 64.470 63.200 -0.712 0.000 1.118 73 S HN 0.655 nan 8.310 nan 0.000 0.461 74 T N 0.522 114.925 114.554 -0.252 0.000 3.060 74 T HA 0.207 4.558 4.350 0.001 0.000 0.249 74 T C 0.587 175.027 174.700 -0.434 0.000 1.079 74 T CA 0.555 62.485 62.100 -0.284 0.000 1.013 74 T CB -0.417 68.263 68.868 -0.312 0.000 0.975 74 T HN 0.691 nan 8.240 nan 0.000 0.518 75 H N 0.330 119.144 119.070 -0.428 0.000 2.519 75 H HA 0.355 4.912 4.556 0.001 0.000 0.289 75 H C -0.774 174.361 175.328 -0.322 0.000 1.040 75 H CA -0.426 55.415 56.048 -0.345 0.000 1.165 75 H CB -0.230 29.347 29.762 -0.309 0.000 1.462 75 H HN 0.355 nan 8.280 nan 0.000 0.555 76 Y N 0.167 120.397 120.300 -0.116 0.000 2.457 76 Y HA 0.435 4.986 4.550 0.001 0.000 0.333 76 Y C 0.394 176.202 175.900 -0.154 0.000 1.119 76 Y CA -1.441 56.558 58.100 -0.168 0.000 1.143 76 Y CB 1.302 39.580 38.460 -0.304 0.000 1.230 76 Y HN 0.049 nan 8.280 nan 0.000 0.469 77 E N 1.898 122.098 120.200 0.000 0.000 2.283 77 E HA 0.230 4.581 4.350 0.001 0.000 0.258 77 E C -1.497 174.991 176.600 -0.188 0.000 0.893 77 E CA -0.708 55.549 56.400 -0.238 0.000 0.798 77 E CB 0.799 30.376 29.700 -0.204 0.000 1.242 77 E HN 0.711 nan 8.360 nan 0.000 0.414 78 Y N -0.859 119.471 120.300 0.049 0.000 3.929 78 Y HA -0.272 4.279 4.550 0.001 0.000 0.225 78 Y C -0.035 175.898 175.900 0.054 0.000 1.200 78 Y CA 0.452 58.580 58.100 0.046 0.000 1.791 78 Y CB -2.240 36.241 38.460 0.034 0.000 1.561 78 Y HN 0.163 nan 8.280 nan 0.000 0.657 79 S N -0.338 115.462 115.700 0.166 0.000 2.600 79 S HA 0.804 5.274 4.470 0.001 0.000 0.300 79 S C -0.334 174.409 174.600 0.239 0.000 1.087 79 S CA -1.025 57.288 58.200 0.188 0.000 0.965 79 S CB 2.854 66.157 63.200 0.171 0.000 1.089 79 S HN 0.248 nan 8.310 nan 0.000 0.496 80 Q N 1.122 121.093 119.800 0.286 0.000 2.268 80 Q HA 0.398 4.739 4.340 0.001 0.000 0.266 80 Q C -1.608 174.507 176.000 0.191 0.000 1.006 80 Q CA -0.721 55.237 55.803 0.259 0.000 0.824 80 Q CB 2.283 31.187 28.738 0.276 0.000 1.306 80 Q HN 0.554 nan 8.270 nan 0.000 0.424 81 L N 3.101 124.351 121.223 0.045 0.000 2.513 81 L HA -0.003 4.338 4.340 0.001 0.000 0.272 81 L C 0.064 176.805 176.870 -0.214 0.000 1.187 81 L CA 0.465 55.068 54.840 -0.394 0.000 0.895 81 L CB 0.369 42.211 42.059 -0.361 0.000 1.147 81 L HN 0.802 nan 8.230 nan 0.000 0.483 82 L N 5.826 126.895 121.223 -0.256 0.000 2.071 82 L HA 0.162 4.503 4.340 0.001 0.000 0.201 82 L C 0.461 177.193 176.870 -0.229 0.000 1.076 82 L CA 1.404 56.125 54.840 -0.198 0.000 0.755 82 L CB 0.079 42.008 42.059 -0.217 0.000 0.915 82 L HN 0.922 nan 8.230 nan 0.000 0.445 83 C N -2.637 116.530 119.300 -0.221 0.000 3.241 83 C HA 0.464 4.924 4.460 0.001 0.000 0.348 83 C C -0.340 174.627 174.990 -0.037 0.000 1.180 83 C CA -1.496 57.427 59.018 -0.158 0.000 1.273 83 C CB 0.605 28.197 27.740 -0.246 0.000 1.620 83 C HN 0.375 nan 8.230 nan 0.000 0.510 84 E N 0.841 121.045 120.200 0.008 0.000 2.404 84 E HA 0.184 4.535 4.350 0.001 0.000 0.261 84 E C -0.146 176.589 176.600 0.226 0.000 1.074 84 E CA 0.105 56.568 56.400 0.104 0.000 0.917 84 E CB 0.836 30.592 29.700 0.095 0.000 0.965 84 E HN 0.762 nan 8.360 nan 0.000 0.433 85 E N 1.630 122.008 120.200 0.296 0.000 2.152 85 E HA 0.089 4.440 4.350 0.001 0.000 0.285 85 E C -1.153 175.567 176.600 0.200 0.000 1.043 85 E CA -0.152 56.464 56.400 0.359 0.000 0.839 85 E CB 0.691 30.630 29.700 0.398 0.000 1.069 85 E HN 0.240 nan 8.360 nan 0.000 0.399 86 T N 5.705 120.326 114.554 0.112 0.000 2.786 86 T HA 0.353 4.704 4.350 0.001 0.000 0.283 86 T C -0.246 174.375 174.700 -0.132 0.000 0.992 86 T CA -0.563 61.516 62.100 -0.034 0.000 0.954 86 T CB 0.456 69.300 68.868 -0.041 0.000 0.934 86 T HN 0.391 nan 8.240 nan 0.000 0.440 87 L N 3.901 125.021 121.223 -0.172 0.000 2.307 87 L HA 0.592 4.933 4.340 0.001 0.000 0.282 87 L C -0.215 176.520 176.870 -0.224 0.000 1.051 87 L CA -0.896 53.808 54.840 -0.227 0.000 0.804 87 L CB 0.828 42.762 42.059 -0.208 0.000 1.197 87 L HN 0.365 nan 8.230 nan 0.000 0.431 88 L N 3.151 124.200 121.223 -0.291 0.000 2.331 88 L HA 0.436 4.777 4.340 0.001 0.000 0.275 88 L C -0.376 176.370 176.870 -0.208 0.000 1.022 88 L CA -0.916 53.729 54.840 -0.324 0.000 0.812 88 L CB 1.716 43.367 42.059 -0.680 0.000 1.257 88 L HN 0.373 nan 8.230 nan 0.000 0.435 89 L N 4.589 125.794 121.223 -0.031 0.000 2.369 89 L HA 0.377 4.718 4.340 0.001 0.000 0.279 89 L C -0.208 176.686 176.870 0.041 0.000 1.108 89 L CA 0.310 55.141 54.840 -0.014 0.000 0.852 89 L CB 0.204 42.317 42.059 0.090 0.000 1.169 89 L HN 0.448 nan 8.230 nan 0.000 0.452 90 I N 2.129 122.674 120.570 -0.042 0.000 2.603 90 I HA 1.027 5.198 4.170 0.001 0.000 0.300 90 I C 0.122 176.209 176.117 -0.051 0.000 1.017 90 I CA -0.455 60.825 61.300 -0.034 0.000 1.098 90 I CB 2.001 39.958 38.000 -0.072 0.000 1.279 90 I HN 0.612 nan 8.210 nan 0.000 0.437 91 G N 2.886 111.645 108.800 -0.069 0.000 2.708 91 G HA2 0.226 4.187 3.960 0.001 0.000 0.289 91 G HA3 0.226 4.187 3.960 0.001 0.000 0.289 91 G C -1.642 173.191 174.900 -0.112 0.000 1.416 91 G CA -0.926 44.100 45.100 -0.122 0.000 0.829 91 G HN 0.812 nan 8.290 nan 0.000 0.480 92 N N -0.525 118.095 118.700 -0.134 0.000 2.441 92 N HA -0.006 4.735 4.740 0.001 0.000 0.251 92 N C 1.858 177.316 175.510 -0.088 0.000 1.242 92 N CA 0.778 53.769 53.050 -0.099 0.000 0.898 92 N CB 1.117 39.547 38.487 -0.095 0.000 1.100 92 N HN 0.550 nan 8.380 nan 0.000 0.443 93 T N 0.048 114.565 114.554 -0.061 0.000 3.007 93 T HA -0.047 4.304 4.350 0.001 0.000 0.270 93 T C 1.103 175.778 174.700 -0.043 0.000 1.107 93 T CA 0.764 62.835 62.100 -0.049 0.000 1.118 93 T CB -0.047 68.797 68.868 -0.041 0.000 0.889 93 T HN 0.452 nan 8.240 nan 0.000 0.506 94 N N 0.970 119.644 118.700 -0.043 0.000 2.494 94 N HA 0.161 4.901 4.740 0.001 0.000 0.182 94 N C 0.458 175.952 175.510 -0.027 0.000 1.076 94 N CA 0.159 53.194 53.050 -0.026 0.000 0.908 94 N CB -0.327 38.152 38.487 -0.014 0.000 0.967 94 N HN 0.495 nan 8.380 nan 0.000 0.449 95 L N 2.707 123.888 121.223 -0.070 0.000 2.456 95 L HA 0.148 4.489 4.340 0.001 0.000 0.272 95 L C -1.671 175.186 176.870 -0.021 0.000 1.189 95 L CA -1.245 53.544 54.840 -0.084 0.000 0.846 95 L CB 0.059 41.980 42.059 -0.231 0.000 1.111 95 L HN -0.054 nan 8.230 nan 0.000 0.475 96 P HA 0.154 nan 4.420 nan 0.000 0.274 96 P C -0.962 176.360 177.300 0.038 0.000 1.256 96 P CA -0.686 62.443 63.100 0.048 0.000 0.795 96 P CB 0.750 32.503 31.700 0.087 0.000 1.038 102 Q N 0.089 119.950 119.800 0.102 0.000 2.093 102 Q HA 0.643 4.984 4.340 0.001 0.000 0.217 102 Q C 0.809 176.882 176.000 0.122 0.000 0.785 102 Q CA 0.304 56.177 55.803 0.117 0.000 1.038 102 Q CB 1.021 29.812 28.738 0.088 0.000 1.190 102 Q HN 0.334 nan 8.270 nan 0.000 0.468 103 A N 1.251 124.154 122.820 0.138 0.000 2.186 103 A HA -0.073 4.248 4.320 0.001 0.000 0.219 103 A C 1.875 179.485 177.584 0.043 0.000 1.159 103 A CA 0.776 52.929 52.037 0.193 0.000 0.680 103 A CB -0.630 18.507 19.000 0.228 0.000 0.787 103 A HN 0.463 nan 8.150 nan 0.000 0.467 104 I N 0.547 121.200 120.570 0.138 0.000 2.264 104 I HA -0.292 3.879 4.170 0.001 0.000 0.248 104 I C 2.818 179.045 176.117 0.184 0.000 1.111 104 I CA 1.633 63.073 61.300 0.233 0.000 1.382 104 I CB -0.171 38.015 38.000 0.310 0.000 1.060 104 I HN 0.534 nan 8.210 nan 0.000 0.418 105 S N 0.403 116.158 115.700 0.091 0.000 2.442 105 S HA -0.238 4.232 4.470 0.001 0.000 0.236 105 S C 1.808 176.320 174.600 -0.147 0.000 1.007 105 S CA 1.138 59.309 58.200 -0.049 0.000 0.965 105 S CB -0.788 62.392 63.200 -0.034 0.000 0.773 105 S HN 0.686 nan 8.310 nan 0.000 0.504 106 H N -0.834 118.100 119.070 -0.226 0.000 2.555 106 H HA 0.247 4.803 4.556 0.001 0.000 0.283 106 H C -0.943 174.059 175.328 -0.545 0.000 1.037 106 H CA -0.399 55.428 56.048 -0.368 0.000 1.169 106 H CB -0.455 29.091 29.762 -0.360 0.000 1.375 106 H HN 0.443 nan 8.280 nan 0.000 0.582 107 Y N 1.104 121.283 120.300 -0.201 0.000 2.393 107 Y HA 0.398 4.948 4.550 0.001 0.000 0.341 107 Y C -2.189 173.639 175.900 -0.121 0.000 0.988 107 Y CA -3.392 54.633 58.100 -0.125 0.000 1.078 107 Y CB 1.354 39.749 38.460 -0.109 0.000 1.203 107 Y HN 0.080 nan 8.280 nan 0.000 0.453 108 P HA 0.009 nan 4.420 nan 0.000 0.267 108 P C -0.911 176.424 177.300 0.059 0.000 1.200 108 P CA 0.213 63.285 63.100 -0.047 0.000 0.772 108 P CB 0.404 32.144 31.700 0.067 0.000 0.855 109 F N 1.989 121.649 119.950 -0.482 0.000 2.408 109 F HA 0.360 4.887 4.527 0.001 0.000 0.344 109 F C 0.896 176.579 175.800 -0.196 0.000 1.112 109 F CA -1.445 56.118 58.000 -0.728 0.000 1.096 109 F CB 0.032 37.966 39.000 -1.776 0.000 1.129 109 F HN 0.107 nan 8.300 nan 0.000 0.486 110 I N 6.231 126.999 120.570 0.330 0.000 2.396 110 I HA 0.185 4.356 4.170 0.001 0.000 0.289 110 I C -2.111 174.412 176.117 0.677 0.000 1.056 110 I CA -1.758 59.827 61.300 0.474 0.000 1.365 110 I CB 0.867 39.124 38.000 0.428 0.000 1.407 110 I HN 0.298 nan 8.210 nan 0.000 0.509 111 P HA 0.121 nan 4.420 nan 0.000 0.280 111 P C -1.161 176.298 177.300 0.264 0.000 1.244 111 P CA -0.521 62.842 63.100 0.439 0.000 0.784 111 P CB 0.673 32.498 31.700 0.208 0.000 0.913 112 Q N 1.298 121.200 119.800 0.170 0.000 2.368 112 Q HA 0.252 4.593 4.340 0.001 0.000 0.263 112 Q C 0.792 176.755 176.000 -0.061 0.000 1.009 112 Q CA -0.340 55.462 55.803 -0.002 0.000 0.818 112 Q CB 0.705 29.343 28.738 -0.166 0.000 1.239 112 Q HN 0.513 nan 8.270 nan 0.000 0.464 113 T N -1.006 113.500 114.554 -0.081 0.000 3.055 113 T HA -0.107 4.244 4.350 0.001 0.000 0.265 113 T C 1.485 176.128 174.700 -0.095 0.000 1.111 113 T CA 1.322 63.373 62.100 -0.081 0.000 1.118 113 T CB -0.208 68.605 68.868 -0.092 0.000 0.909 113 T HN 0.687 nan 8.240 nan 0.000 0.501 114 T N -0.028 114.441 114.554 -0.140 0.000 3.023 114 T HA 0.130 4.481 4.350 0.001 0.000 0.266 114 T C 1.231 175.862 174.700 -0.116 0.000 1.093 114 T CA 0.012 62.035 62.100 -0.128 0.000 1.129 114 T CB -0.061 68.705 68.868 -0.170 0.000 0.899 114 T HN 0.256 nan 8.240 nan 0.000 0.491 115 R N 1.530 121.942 120.500 -0.146 0.000 2.835 115 R HA 0.266 4.606 4.340 0.001 0.000 0.290 115 R C -2.243 174.011 176.300 -0.077 0.000 1.410 115 R CA -1.712 54.301 56.100 -0.146 0.000 1.590 115 R CB 0.618 30.771 30.300 -0.245 0.000 1.288 115 R HN 0.336 nan 8.270 nan 0.000 0.637 116 P HA -0.189 nan 4.420 nan 0.000 0.221 116 P C 1.182 178.523 177.300 0.068 0.000 1.150 116 P CA 1.055 64.172 63.100 0.028 0.000 0.800 116 P CB 0.362 32.070 31.700 0.013 0.000 0.787 117 Q N 0.306 120.138 119.800 0.053 0.000 2.291 117 Q HA -0.107 4.233 4.340 0.001 0.000 0.206 117 Q C 2.181 178.238 176.000 0.096 0.000 0.976 117 Q CA 1.025 56.882 55.803 0.089 0.000 0.875 117 Q CB -1.407 27.387 28.738 0.093 0.000 0.927 117 Q HN 0.293 nan 8.270 nan 0.000 0.450 118 L N -0.623 120.604 121.223 0.007 0.000 1.990 118 L HA -0.176 4.164 4.340 0.001 0.000 0.213 118 L C 2.393 179.255 176.870 -0.014 0.000 1.072 118 L CA 2.043 56.830 54.840 -0.089 0.000 0.755 118 L CB -0.690 41.191 42.059 -0.297 0.000 0.889 118 L HN 0.231 nan 8.230 nan 0.000 0.432 119 W N -0.064 121.346 121.300 0.184 0.000 2.388 119 W HA -0.116 4.544 4.660 0.001 0.000 0.294 119 W C 2.691 179.418 176.519 0.347 0.000 1.212 119 W CA 0.002 57.520 57.345 0.289 0.000 1.271 119 W CB 0.008 29.735 29.460 0.445 0.000 1.126 119 W HN 0.069 nan 8.180 nan 0.000 0.535 120 E N 0.286 120.770 120.200 0.474 0.000 2.077 120 E HA -0.269 4.082 4.350 0.001 0.000 0.193 120 E C 1.926 178.694 176.600 0.281 0.000 0.989 120 E CA 1.313 57.914 56.400 0.335 0.000 0.800 120 E CB -0.711 29.124 29.700 0.225 0.000 0.746 120 E HN 0.483 nan 8.360 nan 0.000 0.452 121 Q N -0.361 119.585 119.800 0.242 0.000 2.046 121 Q HA -0.157 4.184 4.340 0.001 0.000 0.200 121 Q C 2.181 178.313 176.000 0.221 0.000 0.975 121 Q CA 1.019 56.937 55.803 0.192 0.000 0.836 121 Q CB -0.222 28.606 28.738 0.149 0.000 0.896 121 Q HN 0.209 nan 8.270 nan 0.000 0.428 122 F N 1.666 121.704 119.950 0.147 0.000 2.126 122 F HA -0.222 4.306 4.527 0.001 0.000 0.299 122 F C 2.269 178.205 175.800 0.227 0.000 1.096 122 F CA 1.706 59.809 58.000 0.172 0.000 1.255 122 F CB -0.096 39.040 39.000 0.226 0.000 0.997 122 F HN -0.037 nan 8.300 nan 0.000 0.479 123 K N -0.347 120.308 120.400 0.426 0.000 2.281 123 K HA -0.196 4.124 4.320 0.001 0.000 0.203 123 K C 1.859 178.528 176.600 0.115 0.000 1.046 123 K CA 1.312 57.772 56.287 0.289 0.000 0.938 123 K CB -0.016 32.685 32.500 0.335 0.000 0.737 123 K HN 0.395 nan 8.250 nan 0.000 0.458 124 Q N -0.276 119.582 119.800 0.096 0.000 2.297 124 Q HA -0.025 4.315 4.340 0.001 0.000 0.203 124 Q C 1.483 177.480 176.000 -0.005 0.000 0.931 124 Q CA 0.474 56.308 55.803 0.052 0.000 0.885 124 Q CB 0.283 29.068 28.738 0.078 0.000 0.991 124 Q HN 0.247 nan 8.270 nan 0.000 0.498 125 E N 0.685 120.851 120.200 -0.056 0.000 2.472 125 E HA -0.023 4.328 4.350 0.001 0.000 0.200 125 E C 0.351 176.854 176.600 -0.162 0.000 1.046 125 E CA 0.378 56.717 56.400 -0.103 0.000 0.871 125 E CB 0.335 29.951 29.700 -0.139 0.000 0.806 125 E HN 0.289 nan 8.360 nan 0.000 0.533 126 N N -0.793 117.799 118.700 -0.180 0.000 3.667 126 N HA 0.029 4.769 4.740 0.001 0.000 0.347 126 N C -0.645 174.825 175.510 -0.067 0.000 1.550 126 N CA -0.551 52.398 53.050 -0.169 0.000 0.731 126 N CB 0.782 39.056 38.487 -0.355 0.000 2.741 126 N HN -0.110 nan 8.380 nan 0.000 0.555 133 T N 4.367 118.515 114.554 -0.676 0.000 2.797 133 T HA 0.582 4.932 4.350 0.001 0.000 0.279 133 T C -0.920 173.416 174.700 -0.606 0.000 0.991 133 T CA -0.430 61.410 62.100 -0.434 0.000 0.979 133 T CB 0.674 69.399 68.868 -0.239 0.000 0.943 133 T HN 0.183 nan 8.240 nan 0.000 0.444 134 Y N 1.899 122.096 120.300 -0.171 0.000 2.334 134 Y HA 0.265 4.816 4.550 0.001 0.000 0.328 134 Y C 1.216 177.112 175.900 -0.008 0.000 1.130 134 Y CA -0.769 57.273 58.100 -0.098 0.000 1.163 134 Y CB 0.612 39.027 38.460 -0.074 0.000 1.207 134 Y HN 0.626 nan 8.280 nan 0.000 0.471 135 H N 1.339 120.459 119.070 0.083 0.000 2.871 135 H HA -0.023 4.534 4.556 0.001 0.000 0.355 135 H C 0.842 176.195 175.328 0.042 0.000 1.092 135 H CA 0.653 56.739 56.048 0.063 0.000 1.420 135 H CB 1.199 31.020 29.762 0.099 0.000 1.400 135 H HN 0.868 nan 8.280 nan 0.000 0.604 136 S N 2.782 118.122 115.700 -0.600 0.000 2.607 136 S HA 0.070 4.541 4.470 0.001 0.000 0.224 136 S C 0.286 174.623 174.600 -0.439 0.000 0.969 136 S CA -0.296 57.660 58.200 -0.407 0.000 0.927 136 S CB -0.047 62.977 63.200 -0.293 0.000 0.772 136 S HN 0.245 nan 8.310 nan 0.000 0.533 137 V N 1.223 120.779 119.914 -0.597 0.000 2.487 137 V HA 0.777 4.897 4.120 0.001 0.000 0.298 137 V C 0.517 176.250 176.094 -0.602 0.000 1.028 137 V CA -0.501 61.512 62.300 -0.479 0.000 0.860 137 V CB 1.273 32.880 31.823 -0.359 0.000 0.991 137 V HN 0.370 nan 8.190 nan 0.000 0.427 138 G N 2.794 111.225 108.800 -0.615 0.000 2.432 138 G HA2 0.797 4.758 3.960 0.001 0.000 0.331 138 G HA3 0.797 4.758 3.960 0.001 0.000 0.331 138 G C -1.427 173.037 174.900 -0.726 0.000 1.170 138 G CA -0.456 44.330 45.100 -0.522 0.000 0.943 138 G HN 0.428 nan 8.290 nan 0.000 0.483 139 F N -0.778 119.157 119.950 -0.026 0.000 2.565 139 F HA 0.403 4.931 4.527 0.001 0.000 0.313 139 F C 1.160 176.853 175.800 -0.178 0.000 1.091 139 F CA -0.816 57.131 58.000 -0.088 0.000 0.915 139 F CB 2.979 41.929 39.000 -0.083 0.000 1.208 139 F HN 0.616 nan 8.300 nan 0.000 0.453 140 E N 0.232 120.389 120.200 -0.072 0.000 2.208 140 E HA -0.074 4.277 4.350 0.001 0.000 0.193 140 E C -0.176 176.079 176.600 -0.575 0.000 0.988 140 E CA 0.859 57.027 56.400 -0.386 0.000 0.828 140 E CB 0.264 29.628 29.700 -0.559 0.000 0.763 140 E HN 0.432 nan 8.360 nan 0.000 0.478 141 H N -1.925 117.106 119.070 -0.065 0.000 2.768 141 H HA 0.089 4.646 4.556 0.001 0.000 0.371 141 H C 0.175 175.425 175.328 -0.130 0.000 1.151 141 H CA -0.672 55.327 56.048 -0.081 0.000 1.165 141 H CB 1.186 31.029 29.762 0.136 0.000 1.722 141 H HN -0.009 nan 8.280 nan 0.000 0.543 142 F N 0.992 121.065 119.950 0.206 0.000 2.120 142 F HA -0.281 4.247 4.527 0.001 0.000 0.300 142 F C 2.533 178.363 175.800 0.050 0.000 1.095 142 F CA 1.807 59.860 58.000 0.087 0.000 1.249 142 F CB -0.740 38.307 39.000 0.079 0.000 0.995 142 F HN 0.657 nan 8.300 nan 0.000 0.480 143 Y N -1.226 119.192 120.300 0.197 0.000 2.352 143 Y HA -0.045 4.506 4.550 0.001 0.000 0.292 143 Y C 1.819 177.706 175.900 -0.022 0.000 1.136 143 Y CA 0.956 59.101 58.100 0.076 0.000 1.227 143 Y CB -1.089 37.409 38.460 0.063 0.000 0.991 143 Y HN 0.049 nan 8.280 nan 0.000 0.545 144 L N 0.722 121.510 121.223 -0.725 0.000 2.072 144 L HA -0.040 4.301 4.340 0.001 0.000 0.205 144 L C 2.964 179.321 176.870 -0.855 0.000 1.079 144 L CA 0.942 55.291 54.840 -0.820 0.000 0.752 144 L CB -0.856 40.762 42.059 -0.735 0.000 0.906 144 L HN 0.400 nan 8.230 nan 0.000 0.436 145 A N -0.786 121.735 122.820 -0.498 0.000 1.940 145 A HA -0.293 4.027 4.320 0.001 0.000 0.219 145 A C 2.489 179.971 177.584 -0.170 0.000 1.176 145 A CA 1.939 53.822 52.037 -0.257 0.000 0.631 145 A CB -1.306 17.732 19.000 0.063 0.000 0.814 145 A HN 0.580 nan 8.150 nan 0.000 0.446 146 C N -0.701 118.537 119.300 -0.103 0.000 2.429 146 C HA -0.098 4.362 4.460 0.001 0.000 0.277 146 C C 2.689 177.620 174.990 -0.099 0.000 1.262 146 C CA 1.733 60.715 59.018 -0.060 0.000 1.733 146 C CB -0.936 26.804 27.740 0.001 0.000 2.010 146 C HN 0.738 nan 8.230 nan 0.000 0.483 147 E N 1.043 121.150 120.200 -0.155 0.000 2.077 147 E HA -0.073 4.277 4.350 0.001 0.000 0.193 147 E C 2.088 178.591 176.600 -0.162 0.000 0.989 147 E CA 1.926 58.241 56.400 -0.142 0.000 0.800 147 E CB -0.437 29.169 29.700 -0.158 0.000 0.746 147 E HN 0.630 nan 8.360 nan 0.000 0.452 148 A N 0.015 122.674 122.820 -0.269 0.000 1.972 148 A HA -0.134 4.187 4.320 0.001 0.000 0.219 148 A C 2.473 179.998 177.584 -0.098 0.000 1.169 148 A CA 1.592 53.531 52.037 -0.163 0.000 0.635 148 A CB -0.667 18.251 19.000 -0.136 0.000 0.810 148 A HN 0.211 nan 8.150 nan 0.000 0.446 149 V N 0.292 120.152 119.914 -0.089 0.000 2.307 149 V HA -0.154 3.967 4.120 0.001 0.000 0.245 149 V C 1.665 177.718 176.094 -0.068 0.000 1.045 149 V CA 1.260 63.518 62.300 -0.070 0.000 1.024 149 V CB -0.744 31.044 31.823 -0.058 0.000 0.651 149 V HN 0.505 nan 8.190 nan 0.000 0.449 153 K N -0.195 120.130 120.400 -0.125 0.000 2.400 153 K HA 0.279 4.599 4.320 0.001 0.000 0.194 153 K C 0.837 177.299 176.600 -0.230 0.000 1.033 153 K CA 1.030 57.152 56.287 -0.275 0.000 1.021 153 K CB 1.251 33.408 32.500 -0.572 0.000 0.808 153 K HN 0.359 nan 8.250 nan 0.000 0.505 154 G N -0.020 108.717 108.800 -0.106 0.000 2.350 154 G HA2 0.116 4.077 3.960 0.001 0.000 0.276 154 G HA3 0.116 4.077 3.960 0.001 0.000 0.276 154 G C -1.664 173.223 174.900 -0.023 0.000 1.313 154 G CA -1.010 44.079 45.100 -0.019 0.000 0.903 154 G HN -0.016 nan 8.290 nan 0.000 0.490 155 L N 0.427 121.670 121.223 0.033 0.000 2.360 155 L HA 0.815 5.156 4.340 0.001 0.000 0.271 155 L C 0.674 177.647 176.870 0.171 0.000 1.057 155 L CA -0.590 54.265 54.840 0.025 0.000 0.803 155 L CB 1.570 43.607 42.059 -0.036 0.000 1.207 155 L HN 1.079 nan 8.230 nan 0.000 0.445 156 A N 2.264 125.167 122.820 0.138 0.000 2.527 156 A HA 0.831 5.151 4.320 0.001 0.000 0.293 156 A C -1.236 176.303 177.584 -0.075 0.000 1.117 156 A CA -0.593 51.546 52.037 0.170 0.000 0.723 156 A CB 1.583 20.653 19.000 0.116 0.000 1.313 156 A HN 0.607 nan 8.150 nan 0.000 0.411 157 L N 1.059 122.135 121.223 -0.245 0.000 2.287 157 L HA 0.621 4.962 4.340 0.001 0.000 0.287 157 L C -1.128 175.643 176.870 -0.165 0.000 1.022 157 L CA -0.621 54.012 54.840 -0.344 0.000 0.814 157 L CB 1.473 43.172 42.059 -0.600 0.000 1.217 157 L HN 0.636 nan 8.230 nan 0.000 0.420 158 L N 6.474 127.529 121.223 -0.281 0.000 2.408 158 L HA 0.662 5.003 4.340 0.001 0.000 0.268 158 L C -2.538 173.985 176.870 -0.579 0.000 0.986 158 L CA -1.790 52.781 54.840 -0.450 0.000 0.820 158 L CB 2.343 44.232 42.059 -0.284 0.000 1.303 158 L HN 0.211 nan 8.230 nan 0.000 0.411 159 P HA 0.073 nan 4.420 nan 0.000 0.265 159 P C -0.289 176.633 177.300 -0.631 0.000 1.193 159 P CA 0.043 62.724 63.100 -0.697 0.000 0.765 159 P CB 0.484 31.615 31.700 -0.948 0.000 0.823 160 D N 4.389 124.559 120.400 -0.383 0.000 2.133 160 D HA -0.218 4.423 4.640 0.001 0.000 0.192 160 D C 0.881 177.051 176.300 -0.217 0.000 1.001 160 D CA 1.479 55.322 54.000 -0.261 0.000 0.844 160 D CB -1.422 39.296 40.800 -0.136 0.000 0.944 160 D HN 0.466 nan 8.370 nan 0.000 0.447 164 Q N -0.716 119.068 119.800 -0.026 0.000 2.045 164 Q HA -0.213 4.127 4.340 0.001 0.000 0.206 164 Q C 1.719 177.751 176.000 0.053 0.000 0.991 164 Q CA 2.428 58.251 55.803 0.033 0.000 0.851 164 Q CB -0.244 28.564 28.738 0.116 0.000 0.911 164 Q HN 0.671 nan 8.270 nan 0.000 0.418 165 F N 0.444 120.372 119.950 -0.037 0.000 2.206 165 F HA -0.081 4.447 4.527 0.001 0.000 0.298 165 F C 2.415 178.188 175.800 -0.046 0.000 1.090 165 F CA 1.426 59.397 58.000 -0.050 0.000 1.323 165 F CB -0.212 38.741 39.000 -0.078 0.000 1.028 165 F HN 0.029 nan 8.300 nan 0.000 0.492 166 S N 0.557 116.272 115.700 0.024 0.000 2.382 166 S HA -0.158 4.312 4.470 0.001 0.000 0.228 166 S C 2.155 176.689 174.600 -0.110 0.000 1.027 166 S CA 1.481 59.659 58.200 -0.038 0.000 0.991 166 S CB -0.420 62.775 63.200 -0.009 0.000 0.823 166 S HN 0.352 nan 8.310 nan 0.000 0.469 167 I N 0.811 121.320 120.570 -0.103 0.000 2.202 167 I HA -0.165 4.006 4.170 0.001 0.000 0.242 167 I C 2.287 178.315 176.117 -0.148 0.000 1.091 167 I CA 0.719 61.960 61.300 -0.098 0.000 1.368 167 I CB -0.330 37.632 38.000 -0.063 0.000 1.058 167 I HN 0.240 nan 8.210 nan 0.000 0.410 168 L N 1.866 122.960 121.223 -0.215 0.000 2.021 168 L HA -0.240 4.100 4.340 0.001 0.000 0.215 168 L C 2.599 179.271 176.870 -0.331 0.000 1.074 168 L CA 2.014 56.683 54.840 -0.285 0.000 0.760 168 L CB -0.652 41.168 42.059 -0.400 0.000 0.889 168 L HN 0.287 nan 8.230 nan 0.000 0.433 169 R N -1.015 119.219 120.500 -0.444 0.000 2.310 169 R HA 0.255 4.595 4.340 0.001 0.000 0.202 169 R C 1.161 177.358 176.300 -0.172 0.000 0.933 169 R CA 0.704 56.602 56.100 -0.336 0.000 1.054 169 R CB -0.388 29.677 30.300 -0.393 0.000 0.985 169 R HN 0.381 nan 8.270 nan 0.000 0.489 170 G N 1.101 109.815 108.800 -0.144 0.000 2.132 170 G HA2 -0.216 3.745 3.960 0.001 0.000 0.228 170 G HA3 -0.216 3.745 3.960 0.001 0.000 0.228 170 G C -0.069 174.790 174.900 -0.069 0.000 1.000 170 G CA 0.256 45.302 45.100 -0.090 0.000 0.693 170 G HN 0.401 nan 8.290 nan 0.000 0.515 171 D N -0.156 120.201 120.400 -0.071 0.000 2.213 171 D HA 0.183 4.823 4.640 0.001 0.000 0.205 171 D C 1.781 178.052 176.300 -0.047 0.000 0.961 171 D CA 1.570 55.542 54.000 -0.047 0.000 0.853 171 D CB 0.310 41.090 40.800 -0.033 0.000 0.967 171 D HN 0.898 nan 8.370 nan 0.000 0.496 172 I N -2.316 118.222 120.570 -0.054 0.000 3.279 172 I HA 0.467 4.637 4.170 0.001 0.000 0.315 172 I C -1.563 174.526 176.117 -0.046 0.000 1.187 172 I CA -1.159 60.110 61.300 -0.052 0.000 0.953 172 I CB 2.191 40.160 38.000 -0.053 0.000 1.279 172 I HN -0.250 nan 8.210 nan 0.000 0.465 173 Q N 0.880 120.658 119.800 -0.037 0.000 2.423 173 Q HA 0.444 4.785 4.340 0.001 0.000 0.278 173 Q C -1.470 174.554 176.000 0.040 0.000 1.097 173 Q CA -0.835 54.962 55.803 -0.009 0.000 0.809 173 Q CB 2.273 30.998 28.738 -0.022 0.000 1.391 173 Q HN 0.803 nan 8.270 nan 0.000 0.428 174 H N 2.734 121.769 119.070 -0.058 0.000 2.742 174 H HA 0.238 4.795 4.556 0.001 0.000 0.302 174 H C -0.590 174.716 175.328 -0.037 0.000 1.069 174 H CA -0.785 55.233 56.048 -0.050 0.000 1.446 174 H CB 0.742 30.479 29.762 -0.042 0.000 1.462 174 H HN 0.472 nan 8.280 nan 0.000 0.499 175 I N 5.163 125.805 120.570 0.118 0.000 2.312 175 I HA 0.071 4.242 4.170 0.001 0.000 0.291 175 I C 1.381 177.441 176.117 -0.095 0.000 1.031 175 I CA 0.360 61.653 61.300 -0.011 0.000 1.293 175 I CB 0.427 38.435 38.000 0.013 0.000 1.403 175 I HN 1.088 nan 8.210 nan 0.000 0.484 176 G N 6.316 115.032 108.800 -0.141 0.000 2.283 176 G HA2 -0.376 3.585 3.960 0.001 0.000 0.280 176 G HA3 -0.376 3.585 3.960 0.001 0.000 0.280 176 G C 0.843 175.637 174.900 -0.177 0.000 1.029 176 G CA 0.809 45.844 45.100 -0.107 0.000 0.840 176 G HN 0.868 nan 8.290 nan 0.000 0.505 177 N N -2.333 116.077 118.700 -0.484 0.000 2.678 177 N HA -0.192 4.549 4.740 0.001 0.000 0.249 177 N C 0.444 175.925 175.510 -0.049 0.000 1.119 177 N CA 1.468 54.233 53.050 -0.476 0.000 0.718 177 N CB -1.060 37.318 38.487 -0.181 0.000 1.060 177 N HN 0.789 nan 8.380 nan 0.000 0.552 178 L N -0.058 121.224 121.223 0.097 0.000 2.349 178 L HA 0.287 4.628 4.340 0.001 0.000 0.275 178 L C 0.869 177.930 176.870 0.318 0.000 1.115 178 L CA -0.054 54.926 54.840 0.233 0.000 0.820 178 L CB 0.921 43.157 42.059 0.296 0.000 1.135 178 L HN 0.239 nan 8.230 nan 0.000 0.445 179 K N 3.071 123.573 120.400 0.170 0.000 2.466 179 K HA 0.842 5.163 4.320 0.001 0.000 0.260 179 K C -1.680 174.915 176.600 -0.009 0.000 1.011 179 K CA -1.046 55.263 56.287 0.037 0.000 0.871 179 K CB 2.274 34.733 32.500 -0.069 0.000 1.404 179 K HN 0.304 nan 8.250 nan 0.000 0.450 180 L N 1.247 122.399 121.223 -0.118 0.000 2.470 180 L HA 0.405 4.746 4.340 0.001 0.000 0.268 180 L C -1.853 174.890 176.870 -0.211 0.000 0.964 180 L CA -0.236 54.558 54.840 -0.077 0.000 0.839 180 L CB 1.864 43.950 42.059 0.044 0.000 1.276 180 L HN 0.788 nan 8.230 nan 0.000 0.403 181 H N 2.339 121.449 119.070 0.068 0.000 2.705 181 H HA 0.305 4.862 4.556 0.001 0.000 0.291 181 H C 0.977 176.364 175.328 0.099 0.000 1.085 181 H CA 0.390 56.484 56.048 0.076 0.000 1.357 181 H CB 1.183 30.985 29.762 0.066 0.000 1.419 181 H HN 0.672 nan 8.280 nan 0.000 0.462 182 S N 2.115 117.937 115.700 0.202 0.000 2.501 182 S HA 0.078 4.549 4.470 0.001 0.000 0.220 182 S C 1.898 176.687 174.600 0.314 0.000 0.997 182 S CA 0.228 58.553 58.200 0.210 0.000 0.919 182 S CB 0.139 63.433 63.200 0.156 0.000 0.778 182 S HN 0.950 nan 8.310 nan 0.000 0.523 183 G N -0.278 108.693 108.800 0.284 0.000 2.157 183 G HA2 -0.234 3.727 3.960 0.001 0.000 0.248 183 G HA3 -0.234 3.727 3.960 0.001 0.000 0.248 183 G C -0.179 174.850 174.900 0.214 0.000 0.979 183 G CA 0.294 45.529 45.100 0.224 0.000 0.650 183 G HN 0.515 nan 8.290 nan 0.000 0.529 184 Y N 0.129 120.493 120.300 0.106 0.000 2.534 184 Y HA 0.678 5.229 4.550 0.001 0.000 0.329 184 Y C 0.949 176.898 175.900 0.082 0.000 1.154 184 Y CA -0.107 58.047 58.100 0.091 0.000 1.192 184 Y CB 1.993 40.480 38.460 0.044 0.000 1.275 184 Y HN 0.389 nan 8.280 nan 0.000 0.491 185 G N -0.336 108.576 108.800 0.188 0.000 2.672 185 G HA2 0.490 4.451 3.960 0.001 0.000 0.292 185 G HA3 0.490 4.451 3.960 0.001 0.000 0.292 185 G C -2.354 172.430 174.900 -0.194 0.000 1.375 185 G CA -0.713 44.400 45.100 0.022 0.000 0.890 185 G HN 0.409 nan 8.290 nan 0.000 0.476 186 Y N 0.299 120.555 120.300 -0.073 0.000 2.341 186 Y HA 0.478 5.029 4.550 0.001 0.000 0.340 186 Y C -0.445 175.275 175.900 -0.299 0.000 0.997 186 Y CA -0.125 57.932 58.100 -0.072 0.000 1.149 186 Y CB 1.213 39.640 38.460 -0.055 0.000 1.171 186 Y HN 0.389 nan 8.280 nan 0.000 0.494 187 Y N 1.443 121.733 120.300 -0.016 0.000 2.409 187 Y HA 0.513 5.063 4.550 0.001 0.000 0.339 187 Y C -0.266 175.587 175.900 -0.079 0.000 1.033 187 Y CA -1.184 56.895 58.100 -0.035 0.000 1.094 187 Y CB 1.409 39.830 38.460 -0.064 0.000 1.210 187 Y HN 0.208 nan 8.280 nan 0.000 0.456 188 V N 4.518 124.456 119.914 0.040 0.000 2.432 188 V HA 0.338 4.458 4.120 0.001 0.000 0.275 188 V C -0.508 175.576 176.094 -0.017 0.000 1.043 188 V CA -0.607 61.636 62.300 -0.096 0.000 0.925 188 V CB 1.107 32.685 31.823 -0.408 0.000 0.985 188 V HN 0.501 nan 8.190 nan 0.000 0.466 189 V N 7.008 126.931 119.914 0.014 0.000 2.444 189 V HA 0.525 4.646 4.120 0.001 0.000 0.294 189 V C -0.291 175.875 176.094 0.121 0.000 1.022 189 V CA -0.407 61.938 62.300 0.074 0.000 0.850 189 V CB 1.685 33.530 31.823 0.038 0.000 0.992 189 V HN 0.658 nan 8.190 nan 0.000 0.426 190 I N 6.375 126.998 120.570 0.088 0.000 2.406 190 I HA 0.430 4.600 4.170 0.001 0.000 0.290 190 I C -2.435 173.661 176.117 -0.035 0.000 0.999 190 I CA -2.245 59.062 61.300 0.011 0.000 1.124 190 I CB 2.571 40.544 38.000 -0.045 0.000 1.289 190 I HN 0.385 nan 8.210 nan 0.000 0.441 191 P HA 0.024 nan 4.420 nan 0.000 0.265 191 P C -0.031 177.068 177.300 -0.334 0.000 1.193 191 P CA 0.015 63.043 63.100 -0.119 0.000 0.765 191 P CB 0.361 32.036 31.700 -0.043 0.000 0.823 192 N N 3.362 121.770 118.700 -0.487 0.000 2.094 192 N HA -0.269 4.471 4.740 0.001 0.000 0.191 192 N C 1.259 176.638 175.510 -0.218 0.000 1.023 192 N CA 1.713 54.390 53.050 -0.623 0.000 0.857 192 N CB -1.560 36.528 38.487 -0.665 0.000 1.013 192 N HN 0.557 nan 8.380 nan 0.000 0.426 193 F N -0.777 119.065 119.950 -0.180 0.000 2.502 193 F HA 0.275 4.803 4.527 0.001 0.000 0.298 193 F C 1.561 177.320 175.800 -0.069 0.000 1.111 193 F CA 0.176 58.118 58.000 -0.096 0.000 1.445 193 F CB 0.051 39.011 39.000 -0.068 0.000 1.081 193 F HN -0.154 nan 8.300 nan 0.000 0.558 194 R N 0.661 120.651 120.500 -0.850 0.000 2.317 194 R HA 0.163 4.503 4.340 0.001 0.000 0.208 194 R C 1.789 177.922 176.300 -0.279 0.000 0.914 194 R CA 0.024 55.735 56.100 -0.648 0.000 1.060 194 R CB -0.507 29.370 30.300 -0.703 0.000 1.015 194 R HN 0.341 nan 8.270 nan 0.000 0.498 195 L N 0.871 121.977 121.223 -0.196 0.000 2.265 195 L HA -0.074 4.267 4.340 0.001 0.000 0.215 195 L C 1.521 178.374 176.870 -0.030 0.000 1.117 195 L CA 1.939 56.734 54.840 -0.075 0.000 0.782 195 L CB -0.965 41.074 42.059 -0.034 0.000 0.914 195 L HN 0.178 nan 8.230 nan 0.000 0.441 196 T N -5.940 108.588 114.554 -0.043 0.000 3.132 196 T HA 0.120 4.470 4.350 0.001 0.000 0.274 196 T C 0.811 175.499 174.700 -0.019 0.000 1.011 196 T CA -0.136 61.957 62.100 -0.012 0.000 0.899 196 T CB 0.027 68.897 68.868 0.005 0.000 1.089 196 T HN 0.065 nan 8.240 nan 0.000 0.543 197 S N 1.161 116.829 115.700 -0.053 0.000 2.510 197 S HA 0.308 4.779 4.470 0.001 0.000 0.279 197 S C 1.455 176.045 174.600 -0.016 0.000 1.284 197 S CA -0.625 57.547 58.200 -0.048 0.000 1.059 197 S CB 1.024 64.161 63.200 -0.105 0.000 0.901 197 S HN 0.509 nan 8.310 nan 0.000 0.491 198 R N 4.770 125.268 120.500 -0.003 0.000 2.073 198 R HA -0.111 4.230 4.340 0.001 0.000 0.234 198 R C 2.350 178.655 176.300 0.009 0.000 1.134 198 R CA 2.376 58.479 56.100 0.005 0.000 0.952 198 R CB -0.342 29.959 30.300 0.002 0.000 0.850 198 R HN 0.843 nan 8.270 nan 0.000 0.433 199 K N -0.298 120.106 120.400 0.007 0.000 2.063 199 K HA -0.125 4.196 4.320 0.001 0.000 0.208 199 K C 1.790 178.433 176.600 0.070 0.000 1.048 199 K CA 1.948 58.254 56.287 0.032 0.000 0.928 199 K CB -0.603 31.910 32.500 0.022 0.000 0.713 199 K HN 0.119 nan 8.250 nan 0.000 0.442 200 V N 2.111 122.041 119.914 0.027 0.000 2.295 200 V HA -0.227 3.893 4.120 0.001 0.000 0.246 200 V C 2.809 178.989 176.094 0.144 0.000 1.049 200 V CA 2.038 64.365 62.300 0.046 0.000 1.024 200 V CB -0.836 30.961 31.823 -0.043 0.000 0.648 200 V HN 0.567 nan 8.190 nan 0.000 0.447 201 A N -0.419 122.466 122.820 0.109 0.000 1.972 201 A HA -0.134 4.186 4.320 0.001 0.000 0.219 201 A C 2.229 179.910 177.584 0.162 0.000 1.169 201 A CA 1.667 53.786 52.037 0.137 0.000 0.635 201 A CB -0.505 18.541 19.000 0.077 0.000 0.810 201 A HN 0.510 nan 8.150 nan 0.000 0.446 202 L N -2.392 118.917 121.223 0.142 0.000 2.056 202 L HA -0.121 4.220 4.340 0.001 0.000 0.207 202 L C 2.451 179.563 176.870 0.404 0.000 1.078 202 L CA 1.465 56.399 54.840 0.158 0.000 0.749 202 L CB -0.477 41.497 42.059 -0.143 0.000 0.901 202 L HN 0.488 nan 8.230 nan 0.000 0.433 203 F N -0.060 120.022 119.950 0.219 0.000 2.146 203 F HA -0.249 4.279 4.527 0.001 0.000 0.298 203 F C 2.640 178.605 175.800 0.275 0.000 1.096 203 F CA 1.789 59.838 58.000 0.083 0.000 1.275 203 F CB -0.368 38.483 39.000 -0.249 0.000 1.008 203 F HN 0.098 nan 8.300 nan 0.000 0.480 204 H N -0.816 118.367 119.070 0.189 0.000 2.319 204 H HA -0.191 4.366 4.556 0.001 0.000 0.299 204 H C 1.739 177.086 175.328 0.032 0.000 1.092 204 H CA 1.660 57.752 56.048 0.074 0.000 1.302 204 H CB -0.138 29.674 29.762 0.084 0.000 1.373 204 H HN 0.189 nan 8.280 nan 0.000 0.497 205 D N -0.293 120.159 120.400 0.087 0.000 2.149 205 D HA -0.165 4.475 4.640 0.001 0.000 0.198 205 D C 1.769 178.124 176.300 0.092 0.000 0.990 205 D CA 1.003 55.012 54.000 0.014 0.000 0.839 205 D CB -0.442 40.400 40.800 0.071 0.000 0.948 205 D HN 0.514 nan 8.370 nan 0.000 0.460 206 W N 1.123 122.439 121.300 0.027 0.000 2.355 206 W HA -0.115 4.546 4.660 0.001 0.000 0.309 206 W C 1.810 178.292 176.519 -0.062 0.000 1.206 206 W CA 1.182 58.548 57.345 0.034 0.000 1.284 206 W CB -0.517 29.046 29.460 0.171 0.000 1.145 206 W HN -0.051 nan 8.180 nan 0.000 0.502 207 L N 0.771 121.818 121.223 -0.294 0.000 2.012 207 L HA -0.292 4.049 4.340 0.001 0.000 0.210 207 L C 2.617 179.261 176.870 -0.376 0.000 1.073 207 L CA 2.004 56.565 54.840 -0.466 0.000 0.748 207 L CB -0.920 40.987 42.059 -0.254 0.000 0.891 207 L HN -0.027 nan 8.230 nan 0.000 0.431 208 K N -0.244 120.025 120.400 -0.218 0.000 2.032 208 K HA -0.196 4.125 4.320 0.001 0.000 0.209 208 K C 1.755 178.228 176.600 -0.212 0.000 1.048 208 K CA 1.672 57.836 56.287 -0.205 0.000 0.927 208 K CB -0.322 32.061 32.500 -0.195 0.000 0.712 208 K HN 0.272 nan 8.250 nan 0.000 0.441 209 D N 0.875 121.162 120.400 -0.189 0.000 2.133 209 D HA -0.169 4.472 4.640 0.001 0.000 0.192 209 D C 1.775 177.949 176.300 -0.210 0.000 1.001 209 D CA 1.301 55.206 54.000 -0.159 0.000 0.844 209 D CB 0.007 40.753 40.800 -0.090 0.000 0.944 209 D HN 0.107 nan 8.370 nan 0.000 0.447 210 K N -0.211 119.979 120.400 -0.350 0.000 2.243 210 K HA 0.115 4.436 4.320 0.001 0.000 0.201 210 K C 2.003 178.454 176.600 -0.248 0.000 1.051 210 K CA 0.254 56.380 56.287 -0.268 0.000 0.970 210 K CB 0.266 32.589 32.500 -0.295 0.000 0.755 210 K HN 0.251 nan 8.250 nan 0.000 0.465 211 L N 1.138 122.135 121.223 -0.377 0.000 2.766 211 L HA 0.083 4.424 4.340 0.001 0.000 0.242 211 L C 0.394 177.066 176.870 -0.330 0.000 1.136 211 L CA -0.172 54.387 54.840 -0.468 0.000 0.933 211 L CB 0.121 41.711 42.059 -0.782 0.000 1.241 211 L HN -0.007 nan 8.230 nan 0.000 0.522 212 T N 0.000 114.413 114.554 -0.234 0.000 3.816 212 T HA 0.000 4.351 4.350 0.001 0.000 0.228 212 T CA 0.000 62.001 62.100 -0.164 0.000 1.349 212 T CB 0.000 68.796 68.868 -0.121 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658