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 1qol_1_H DATA FIRST_RESID 29 DATA SEQUENCE MELTLYNGEK KTFYSRPNNH DNAWLNAILQ LFRYVEEPFF DWVYSSPENL DATA SEQUENCE TLEAIKQLED LTGLELHEGG PPALVIWNIK HLLHTGIGTA SRPSEVCVVD DATA SEQUENCE GTDMCLADFH AGIFLKGQEH AVFACVTSNG WYAIDDEDFY PWTPDPSDVL DATA SEQUENCE VFVPYDQEPL NGEWKAKVQR KLK 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 29 M HA 0.000 nan 4.480 nan 0.000 0.227 29 M C 0.000 176.250 176.300 -0.084 0.000 1.140 29 M CA 0.000 55.153 55.300 -0.245 0.000 0.988 29 M CB 0.000 32.186 32.600 -0.689 0.000 1.302 30 E N 4.159 124.328 120.200 -0.051 0.000 2.199 30 E HA 0.751 5.100 4.350 -0.003 0.000 0.269 30 E C -2.084 174.521 176.600 0.008 0.000 0.899 30 E CA -0.586 55.837 56.400 0.039 0.000 0.772 30 E CB 1.808 31.519 29.700 0.019 0.000 1.155 30 E HN 0.729 nan 8.360 nan 0.000 0.408 31 L N 2.005 123.280 121.223 0.088 0.000 2.354 31 L HA 0.435 4.774 4.340 -0.003 0.000 0.264 31 L C -0.146 176.742 176.870 0.029 0.000 1.008 31 L CA -0.953 53.894 54.840 0.013 0.000 0.819 31 L CB 2.345 44.403 42.059 -0.002 0.000 1.339 31 L HN 0.483 nan 8.230 nan 0.000 0.420 32 T N 3.005 117.550 114.554 -0.015 0.000 3.400 32 T HA 0.398 4.747 4.350 -0.003 0.000 0.364 32 T C 0.566 175.259 174.700 -0.012 0.000 1.636 32 T CA -0.395 61.694 62.100 -0.020 0.000 1.211 32 T CB -0.449 68.402 68.868 -0.028 0.000 1.180 32 T HN 0.268 nan 8.240 nan 0.000 0.730 33 L N 1.432 122.651 121.223 -0.006 0.000 2.427 33 L HA -0.117 4.222 4.340 -0.003 0.000 0.292 33 L C 2.175 179.053 176.870 0.013 0.000 1.323 33 L CA 0.180 55.033 54.840 0.022 0.000 0.819 33 L CB 0.059 42.071 42.059 -0.077 0.000 1.051 33 L HN 0.697 nan 8.230 nan 0.000 0.608 34 Y N 0.874 121.183 120.300 0.015 0.000 2.465 34 Y HA -0.199 4.350 4.550 -0.002 0.000 0.289 34 Y C 1.594 177.502 175.900 0.013 0.000 1.150 34 Y CA 1.168 59.283 58.100 0.025 0.000 1.293 34 Y CB -0.612 37.894 38.460 0.076 0.000 0.977 34 Y HN 0.705 nan 8.280 nan 0.000 0.556 35 N N -0.123 118.175 118.700 -0.671 0.000 2.273 35 N HA 0.203 4.942 4.740 -0.003 0.000 0.231 35 N C 1.391 176.749 175.510 -0.253 0.000 1.134 35 N CA 0.320 53.042 53.050 -0.546 0.000 0.856 35 N CB 0.140 38.179 38.487 -0.745 0.000 1.068 35 N HN 0.555 nan 8.380 nan 0.000 0.510 36 G N 0.459 109.163 108.800 -0.161 0.000 2.353 36 G HA2 -0.389 3.570 3.960 -0.003 0.000 0.258 36 G HA3 -0.389 3.570 3.960 -0.003 0.000 0.258 36 G C -0.072 174.766 174.900 -0.104 0.000 1.013 36 G CA 0.567 45.609 45.100 -0.096 0.000 0.622 36 G HN 0.631 nan 8.290 nan 0.000 0.535 37 E N 1.661 121.771 120.200 -0.151 0.000 2.415 37 E HA 0.232 4.580 4.350 -0.003 0.000 0.260 37 E C 0.427 176.958 176.600 -0.115 0.000 1.016 37 E CA 0.016 56.336 56.400 -0.134 0.000 0.924 37 E CB 0.205 29.804 29.700 -0.168 0.000 0.961 37 E HN 0.439 nan 8.360 nan 0.000 0.459 38 K N 3.613 123.963 120.400 -0.082 0.000 2.168 38 K HA 0.215 4.533 4.320 -0.003 0.000 0.258 38 K C -0.016 176.538 176.600 -0.078 0.000 1.010 38 K CA -0.051 56.201 56.287 -0.059 0.000 0.929 38 K CB 0.936 33.411 32.500 -0.042 0.000 0.998 38 K HN 0.432 nan 8.250 nan 0.000 0.479 39 K N 0.302 120.671 120.400 -0.051 0.000 2.587 39 K HA 0.244 4.562 4.320 -0.003 0.000 0.276 39 K C -1.735 174.825 176.600 -0.068 0.000 0.956 39 K CA -0.532 55.678 56.287 -0.129 0.000 0.857 39 K CB 1.889 34.258 32.500 -0.219 0.000 1.431 39 K HN 0.552 nan 8.250 nan 0.000 0.420 40 T N 1.911 116.316 114.554 -0.248 0.000 2.887 40 T HA 0.667 5.016 4.350 -0.003 0.000 0.288 40 T C -1.201 173.224 174.700 -0.459 0.000 1.021 40 T CA -0.535 61.487 62.100 -0.129 0.000 1.000 40 T CB 0.516 69.349 68.868 -0.057 0.000 1.034 40 T HN 0.300 nan 8.240 nan 0.000 0.467 41 F N 0.910 120.785 119.950 -0.125 0.000 2.561 41 F HA 0.638 5.164 4.527 -0.002 0.000 0.321 41 F C -1.004 174.836 175.800 0.065 0.000 1.065 41 F CA -1.408 56.564 58.000 -0.047 0.000 0.934 41 F CB 1.392 40.553 39.000 0.268 0.000 1.215 41 F HN 0.431 nan 8.300 nan 0.000 0.471 42 Y N 0.041 120.554 120.300 0.355 0.000 2.331 42 Y HA 0.479 5.028 4.550 -0.002 0.000 0.334 42 Y C 0.402 176.410 175.900 0.180 0.000 0.960 42 Y CA -1.857 56.313 58.100 0.118 0.000 1.130 42 Y CB 1.030 39.373 38.460 -0.196 0.000 1.164 42 Y HN 0.494 nan 8.280 nan 0.000 0.458 43 S N 3.444 119.391 115.700 0.411 0.000 2.564 43 S HA 0.214 4.682 4.470 -0.003 0.000 0.263 43 S C 0.041 174.728 174.600 0.146 0.000 1.378 43 S CA -0.163 58.213 58.200 0.294 0.000 0.996 43 S CB 0.189 63.554 63.200 0.276 0.000 0.881 43 S HN 0.583 nan 8.310 nan 0.000 0.555 44 R N 1.339 121.891 120.500 0.086 0.000 2.585 44 R HA 0.264 4.602 4.340 -0.003 0.000 0.288 44 R C -2.915 173.393 176.300 0.014 0.000 1.194 44 R CA -1.396 54.726 56.100 0.036 0.000 1.006 44 R CB 1.973 32.288 30.300 0.025 0.000 1.229 44 R HN 0.439 nan 8.270 nan 0.000 0.412 45 P HA -0.065 nan 4.420 nan 0.000 0.270 45 P C -0.900 176.395 177.300 -0.007 0.000 1.227 45 P CA -0.223 62.882 63.100 0.008 0.000 0.788 45 P CB 0.774 32.479 31.700 0.008 0.000 0.926 46 N N 1.718 120.408 118.700 -0.016 0.000 2.407 46 N HA 0.178 4.916 4.740 -0.003 0.000 0.277 46 N C -0.187 175.264 175.510 -0.099 0.000 0.995 46 N CA -0.285 52.749 53.050 -0.027 0.000 0.903 46 N CB 0.325 38.822 38.487 0.016 0.000 1.218 46 N HN 0.298 nan 8.380 nan 0.000 0.487 47 N N 1.493 120.059 118.700 -0.223 0.000 1.986 47 N HA 0.065 4.803 4.740 -0.003 0.000 0.227 47 N C -0.921 174.038 175.510 -0.918 0.000 1.387 47 N CA 0.163 52.872 53.050 -0.568 0.000 0.810 47 N CB 0.498 38.553 38.487 -0.721 0.000 1.140 47 N HN 0.591 nan 8.380 nan 0.000 0.504 48 H N -0.393 118.692 119.070 0.025 0.000 3.591 48 H HA 0.202 4.757 4.556 -0.003 0.000 0.232 48 H C -0.959 174.420 175.328 0.084 0.000 1.304 48 H CA -0.617 55.462 56.048 0.052 0.000 1.112 48 H CB -0.194 29.596 29.762 0.046 0.000 2.909 48 H HN -0.120 nan 8.280 nan 0.000 0.595 49 D N 0.347 120.837 120.400 0.150 0.000 2.907 49 D HA -0.202 4.436 4.640 -0.003 0.000 0.226 49 D C 0.131 176.493 176.300 0.103 0.000 1.141 49 D CA 0.789 54.904 54.000 0.190 0.000 0.779 49 D CB -1.616 39.353 40.800 0.283 0.000 1.095 49 D HN 0.728 nan 8.370 nan 0.000 0.430 50 N N 0.402 119.084 118.700 -0.030 0.000 2.585 50 N HA -0.000 4.738 4.740 -0.003 0.000 0.188 50 N C 2.100 177.369 175.510 -0.402 0.000 1.102 50 N CA 0.647 53.530 53.050 -0.278 0.000 0.920 50 N CB 0.057 38.469 38.487 -0.126 0.000 0.963 50 N HN 0.386 nan 8.380 nan 0.000 0.447 51 A N 2.746 125.454 122.820 -0.187 0.000 1.881 51 A HA -0.212 4.107 4.320 -0.003 0.000 0.219 51 A C 1.938 179.386 177.584 -0.226 0.000 1.215 51 A CA 1.830 53.751 52.037 -0.193 0.000 0.648 51 A CB -1.278 17.622 19.000 -0.167 0.000 0.832 51 A HN 0.756 nan 8.150 nan 0.000 0.455 52 W N -0.613 120.626 121.300 -0.101 0.000 2.392 52 W HA -0.056 4.603 4.660 -0.003 0.000 0.279 52 W C 1.518 177.973 176.519 -0.106 0.000 1.225 52 W CA 1.174 58.459 57.345 -0.100 0.000 1.233 52 W CB -1.168 28.255 29.460 -0.063 0.000 1.122 52 W HN 0.323 nan 8.180 nan 0.000 0.561 53 L N 2.784 123.401 121.223 -1.010 0.000 1.993 53 L HA -0.097 4.242 4.340 -0.003 0.000 0.206 53 L C 2.377 178.960 176.870 -0.477 0.000 1.074 53 L CA 2.142 56.439 54.840 -0.905 0.000 0.746 53 L CB -1.334 40.023 42.059 -1.170 0.000 0.896 53 L HN -0.213 nan 8.230 nan 0.000 0.435 54 N N 0.599 119.058 118.700 -0.401 0.000 2.091 54 N HA -0.257 4.481 4.740 -0.003 0.000 0.193 54 N C 1.807 177.198 175.510 -0.198 0.000 1.021 54 N CA 1.729 54.634 53.050 -0.241 0.000 0.862 54 N CB -0.702 37.678 38.487 -0.179 0.000 1.018 54 N HN 0.559 nan 8.380 nan 0.000 0.429 55 A N 1.681 124.390 122.820 -0.185 0.000 1.873 55 A HA -0.141 4.177 4.320 -0.003 0.000 0.218 55 A C 2.399 179.889 177.584 -0.157 0.000 1.193 55 A CA 1.369 53.346 52.037 -0.102 0.000 0.629 55 A CB -0.857 18.093 19.000 -0.083 0.000 0.826 55 A HN 0.249 nan 8.150 nan 0.000 0.447 56 I N -0.290 120.136 120.570 -0.240 0.000 2.163 56 I HA -0.291 3.877 4.170 -0.003 0.000 0.243 56 I C 2.435 178.188 176.117 -0.607 0.000 1.085 56 I CA 1.294 62.333 61.300 -0.434 0.000 1.347 56 I CB -0.501 37.319 38.000 -0.300 0.000 1.044 56 I HN 0.306 nan 8.210 nan 0.000 0.408 57 L N -0.093 120.913 121.223 -0.362 0.000 1.989 57 L HA -0.247 4.092 4.340 -0.003 0.000 0.211 57 L C 2.836 179.480 176.870 -0.376 0.000 1.071 57 L CA 1.263 55.960 54.840 -0.238 0.000 0.749 57 L CB -0.879 41.094 42.059 -0.144 0.000 0.890 57 L HN 0.272 nan 8.230 nan 0.000 0.431 58 Q N -0.081 119.516 119.800 -0.339 0.000 2.062 58 Q HA -0.260 4.079 4.340 -0.003 0.000 0.209 58 Q C 2.238 177.835 176.000 -0.671 0.000 0.996 58 Q CA 1.755 57.288 55.803 -0.449 0.000 0.859 58 Q CB -0.969 27.499 28.738 -0.450 0.000 0.920 58 Q HN 0.365 nan 8.270 nan 0.000 0.415 59 L N 0.384 121.248 121.223 -0.598 0.000 1.978 59 L HA -0.218 4.121 4.340 -0.003 0.000 0.218 59 L C 2.153 178.899 176.870 -0.207 0.000 1.075 59 L CA 1.931 56.552 54.840 -0.366 0.000 0.767 59 L CB -1.120 40.785 42.059 -0.256 0.000 0.890 59 L HN 0.050 nan 8.230 nan 0.000 0.434 60 F N 0.116 120.000 119.950 -0.110 0.000 2.043 60 F HA -0.254 4.271 4.527 -0.002 0.000 0.297 60 F C 2.748 178.469 175.800 -0.132 0.000 1.121 60 F CA 1.854 59.810 58.000 -0.073 0.000 1.199 60 F CB -1.414 37.560 39.000 -0.044 0.000 0.968 60 F HN 0.164 nan 8.300 nan 0.000 0.478 61 R N -0.067 120.349 120.500 -0.140 0.000 2.191 61 R HA -0.324 4.014 4.340 -0.003 0.000 0.248 61 R C 2.190 178.395 176.300 -0.158 0.000 1.127 61 R CA 2.308 58.195 56.100 -0.355 0.000 0.943 61 R CB -1.791 28.063 30.300 -0.743 0.000 0.891 61 R HN 0.371 nan 8.270 nan 0.000 0.439 62 Y N 0.558 120.755 120.300 -0.170 0.000 2.165 62 Y HA -0.159 4.389 4.550 -0.003 0.000 0.286 62 Y C 1.997 177.944 175.900 0.078 0.000 1.155 62 Y CA 1.933 60.056 58.100 0.038 0.000 1.164 62 Y CB -0.378 38.213 38.460 0.218 0.000 0.978 62 Y HN 0.105 nan 8.280 nan 0.000 0.513 63 V N -1.718 118.454 119.914 0.430 0.000 3.623 63 V HA 0.112 4.231 4.120 -0.003 0.000 0.271 63 V C 0.323 176.521 176.094 0.174 0.000 1.248 63 V CA 0.787 63.292 62.300 0.342 0.000 1.156 63 V CB -0.955 31.044 31.823 0.293 0.000 0.870 63 V HN 0.439 nan 8.190 nan 0.000 0.453 64 E N 0.429 120.684 120.200 0.092 0.000 2.246 64 E HA -0.230 4.119 4.350 -0.003 0.000 0.211 64 E C 0.036 176.621 176.600 -0.026 0.000 1.278 64 E CA 0.912 57.309 56.400 -0.005 0.000 0.694 64 E CB -1.009 28.669 29.700 -0.037 0.000 1.166 64 E HN 0.891 nan 8.360 nan 0.000 0.370 65 E N 0.765 120.978 120.200 0.022 0.000 2.175 65 E HA 0.301 4.650 4.350 -0.003 0.000 0.278 65 E C -2.147 174.395 176.600 -0.097 0.000 0.969 65 E CA -2.345 54.016 56.400 -0.066 0.000 0.796 65 E CB 1.165 30.789 29.700 -0.127 0.000 1.104 65 E HN -0.141 nan 8.360 nan 0.000 0.395 66 P HA 0.125 nan 4.420 nan 0.000 0.257 66 P C 0.664 177.920 177.300 -0.072 0.000 1.241 66 P CA -0.144 62.923 63.100 -0.056 0.000 0.816 66 P CB 0.017 31.686 31.700 -0.051 0.000 1.150 67 F N -0.128 119.633 119.950 -0.315 0.000 2.135 67 F HA -0.238 4.288 4.527 -0.002 0.000 0.300 67 F C 1.098 176.609 175.800 -0.481 0.000 1.074 67 F CA 1.869 59.609 58.000 -0.432 0.000 1.262 67 F CB -0.177 38.394 39.000 -0.715 0.000 1.013 67 F HN -0.135 nan 8.300 nan 0.000 0.489 68 F N -0.454 119.398 119.950 -0.163 0.000 2.746 68 F HA 0.134 4.660 4.527 -0.003 0.000 0.320 68 F C 1.592 177.215 175.800 -0.295 0.000 1.097 68 F CA 0.061 57.847 58.000 -0.356 0.000 1.195 68 F CB -0.413 38.529 39.000 -0.097 0.000 1.056 68 F HN -0.045 nan 8.300 nan 0.000 0.562 69 D N 0.296 120.751 120.400 0.092 0.000 2.322 69 D HA -0.286 4.352 4.640 -0.003 0.000 0.210 69 D C 1.799 178.234 176.300 0.226 0.000 0.983 69 D CA 1.200 55.313 54.000 0.189 0.000 0.902 69 D CB -1.161 39.730 40.800 0.152 0.000 0.905 69 D HN 0.628 nan 8.370 nan 0.000 0.483 70 W N 0.358 121.725 121.300 0.112 0.000 3.180 70 W HA 0.235 4.894 4.660 -0.002 0.000 0.254 70 W C 0.250 176.837 176.519 0.113 0.000 1.318 70 W CA -0.078 57.311 57.345 0.074 0.000 1.608 70 W CB -0.229 29.235 29.460 0.007 0.000 1.124 70 W HN -0.085 nan 8.180 nan 0.000 0.694 71 V N 0.053 119.862 119.914 -0.175 0.000 3.048 71 V HA -0.100 4.019 4.120 -0.003 0.000 0.241 71 V C 1.661 177.763 176.094 0.013 0.000 1.129 71 V CA 0.773 62.935 62.300 -0.230 0.000 1.128 71 V CB -1.022 30.520 31.823 -0.469 0.000 0.849 71 V HN 0.018 nan 8.190 nan 0.000 0.475 72 Y N 0.663 120.939 120.300 -0.041 0.000 2.583 72 Y HA 0.051 4.599 4.550 -0.002 0.000 0.293 72 Y C 2.258 178.235 175.900 0.127 0.000 1.157 72 Y CA 1.101 59.225 58.100 0.040 0.000 1.315 72 Y CB 0.406 38.891 38.460 0.042 0.000 1.021 72 Y HN 0.184 nan 8.280 nan 0.000 0.536 73 S N -1.500 114.284 115.700 0.141 0.000 2.524 73 S HA 0.085 4.553 4.470 -0.003 0.000 0.222 73 S C 0.541 175.172 174.600 0.052 0.000 1.040 73 S CA 0.277 58.543 58.200 0.111 0.000 0.915 73 S CB -0.066 63.236 63.200 0.170 0.000 0.831 73 S HN 0.390 nan 8.310 nan 0.000 0.492 74 S N 3.043 118.790 115.700 0.079 0.000 2.565 74 S HA 0.349 4.817 4.470 -0.003 0.000 0.274 74 S C -2.220 172.387 174.600 0.011 0.000 1.309 74 S CA -1.036 57.202 58.200 0.064 0.000 1.043 74 S CB 0.786 64.066 63.200 0.134 0.000 0.939 74 S HN 0.115 nan 8.310 nan 0.000 0.504 75 P HA 0.252 nan 4.420 nan 0.000 0.254 75 P C -0.793 176.504 177.300 -0.005 0.000 1.631 75 P CA 0.087 63.169 63.100 -0.030 0.000 0.861 75 P CB -0.405 31.270 31.700 -0.041 0.000 1.663 76 E N 0.444 120.655 120.200 0.017 0.000 2.291 76 E HA 0.144 4.492 4.350 -0.003 0.000 0.276 76 E C -0.525 176.097 176.600 0.038 0.000 0.896 76 E CA -0.795 55.623 56.400 0.030 0.000 0.774 76 E CB 0.984 30.710 29.700 0.044 0.000 1.227 76 E HN -0.070 nan 8.360 nan 0.000 0.413 77 N N 4.164 122.882 118.700 0.030 0.000 2.429 77 N HA -0.035 4.704 4.740 -0.003 0.000 0.298 77 N C 0.234 175.760 175.510 0.028 0.000 1.256 77 N CA 0.285 53.352 53.050 0.028 0.000 1.090 77 N CB 0.224 38.740 38.487 0.048 0.000 1.477 77 N HN 0.561 nan 8.380 nan 0.000 0.491 78 L N 1.876 123.113 121.223 0.024 0.000 2.627 78 L HA -0.015 4.324 4.340 -0.003 0.000 0.233 78 L C 1.980 178.830 176.870 -0.034 0.000 1.144 78 L CA 0.040 54.904 54.840 0.040 0.000 0.892 78 L CB -0.277 41.855 42.059 0.122 0.000 1.039 78 L HN 0.337 nan 8.230 nan 0.000 0.442 79 T N 0.758 115.264 114.554 -0.081 0.000 2.624 79 T HA -0.325 4.024 4.350 -0.003 0.000 0.266 79 T C 1.922 176.531 174.700 -0.151 0.000 1.050 79 T CA 1.859 63.872 62.100 -0.145 0.000 1.163 79 T CB -0.322 68.486 68.868 -0.101 0.000 0.861 79 T HN 0.280 nan 8.240 nan 0.000 0.443 80 L N 0.258 121.375 121.223 -0.176 0.000 1.971 80 L HA -0.213 4.125 4.340 -0.003 0.000 0.215 80 L C 2.799 179.665 176.870 -0.007 0.000 1.072 80 L CA 1.658 56.412 54.840 -0.144 0.000 0.758 80 L CB -0.520 41.456 42.059 -0.138 0.000 0.889 80 L HN 0.211 nan 8.230 nan 0.000 0.433 81 E N -0.054 120.177 120.200 0.050 0.000 2.048 81 E HA -0.283 4.065 4.350 -0.003 0.000 0.202 81 E C 2.152 178.872 176.600 0.200 0.000 1.021 81 E CA 1.719 58.214 56.400 0.157 0.000 0.825 81 E CB -0.543 29.319 29.700 0.271 0.000 0.756 81 E HN 0.510 nan 8.360 nan 0.000 0.454 82 A N 0.696 123.597 122.820 0.136 0.000 1.873 82 A HA -0.239 4.079 4.320 -0.003 0.000 0.218 82 A C 2.344 180.062 177.584 0.224 0.000 1.193 82 A CA 1.920 54.077 52.037 0.200 0.000 0.629 82 A CB -0.961 17.967 19.000 -0.120 0.000 0.826 82 A HN 0.262 nan 8.150 nan 0.000 0.447 83 I N -0.368 120.272 120.570 0.116 0.000 2.151 83 I HA -0.342 3.827 4.170 -0.003 0.000 0.243 83 I C 2.537 178.794 176.117 0.234 0.000 1.080 83 I CA 2.084 63.506 61.300 0.204 0.000 1.339 83 I CB -0.408 37.688 38.000 0.160 0.000 1.039 83 I HN 0.375 nan 8.210 nan 0.000 0.409 84 K N 1.559 122.068 120.400 0.182 0.000 2.020 84 K HA -0.295 4.023 4.320 -0.003 0.000 0.212 84 K C 2.131 178.850 176.600 0.199 0.000 1.050 84 K CA 2.187 58.577 56.287 0.172 0.000 0.929 84 K CB -0.639 31.943 32.500 0.136 0.000 0.714 84 K HN 0.411 nan 8.250 nan 0.000 0.443 85 Q N 0.193 120.135 119.800 0.236 0.000 1.998 85 Q HA -0.223 4.115 4.340 -0.003 0.000 0.209 85 Q C 2.072 178.224 176.000 0.254 0.000 1.002 85 Q CA 2.765 58.720 55.803 0.253 0.000 0.858 85 Q CB -0.356 28.580 28.738 0.330 0.000 0.932 85 Q HN 0.470 nan 8.270 nan 0.000 0.416 86 L N 0.207 121.620 121.223 0.317 0.000 2.046 86 L HA -0.170 4.169 4.340 -0.003 0.000 0.208 86 L C 2.537 179.534 176.870 0.212 0.000 1.077 86 L CA 1.481 56.498 54.840 0.295 0.000 0.747 86 L CB -0.771 41.525 42.059 0.395 0.000 0.896 86 L HN 0.336 nan 8.230 nan 0.000 0.432 87 E N 0.538 120.867 120.200 0.215 0.000 2.136 87 E HA -0.271 4.078 4.350 -0.003 0.000 0.202 87 E C 1.625 178.303 176.600 0.129 0.000 1.019 87 E CA 1.911 58.408 56.400 0.162 0.000 0.819 87 E CB -0.125 29.691 29.700 0.193 0.000 0.739 87 E HN 0.654 nan 8.360 nan 0.000 0.458 88 D N 0.234 120.717 120.400 0.139 0.000 2.269 88 D HA -0.053 4.586 4.640 -0.003 0.000 0.220 88 D C 2.197 178.564 176.300 0.113 0.000 0.962 88 D CA 0.169 54.237 54.000 0.114 0.000 0.884 88 D CB -0.487 40.379 40.800 0.110 0.000 1.023 88 D HN 0.133 nan 8.370 nan 0.000 0.484 89 L N 1.213 122.519 121.223 0.138 0.000 2.129 89 L HA -0.153 4.185 4.340 -0.003 0.000 0.212 89 L C 2.193 179.129 176.870 0.110 0.000 1.087 89 L CA 1.857 56.778 54.840 0.136 0.000 0.757 89 L CB -0.213 41.950 42.059 0.173 0.000 0.896 89 L HN 0.227 nan 8.230 nan 0.000 0.434 90 T N -5.758 108.860 114.554 0.106 0.000 3.003 90 T HA 0.218 4.566 4.350 -0.003 0.000 0.261 90 T C 1.183 175.921 174.700 0.062 0.000 1.003 90 T CA 0.402 62.549 62.100 0.080 0.000 0.917 90 T CB 0.693 69.606 68.868 0.076 0.000 1.084 90 T HN 0.368 nan 8.240 nan 0.000 0.522 91 G N 1.906 110.746 108.800 0.065 0.000 2.295 91 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.287 91 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.287 91 G C -0.248 174.659 174.900 0.011 0.000 1.055 91 G CA 0.296 45.423 45.100 0.045 0.000 0.922 91 G HN 0.670 nan 8.290 nan 0.000 0.503 92 L N -0.363 120.859 121.223 -0.001 0.000 2.333 92 L HA 0.400 4.738 4.340 -0.003 0.000 0.280 92 L C 0.668 177.461 176.870 -0.128 0.000 1.004 92 L CA -0.823 53.975 54.840 -0.070 0.000 0.820 92 L CB 1.772 43.776 42.059 -0.091 0.000 1.247 92 L HN 0.153 nan 8.230 nan 0.000 0.416 93 E N 4.068 124.134 120.200 -0.223 0.000 2.271 93 E HA 0.046 4.394 4.350 -0.003 0.000 0.255 93 E C -0.122 176.270 176.600 -0.346 0.000 1.177 93 E CA 0.111 56.240 56.400 -0.452 0.000 0.946 93 E CB 0.363 29.780 29.700 -0.472 0.000 1.009 93 E HN 0.454 nan 8.360 nan 0.000 0.451 94 L N 3.260 124.379 121.223 -0.173 0.000 3.062 94 L HA 0.186 4.525 4.340 -0.003 0.000 0.255 94 L C 1.087 178.119 176.870 0.270 0.000 1.274 94 L CA -0.242 54.613 54.840 0.026 0.000 1.047 94 L CB -0.217 41.972 42.059 0.216 0.000 1.402 94 L HN 0.592 nan 8.230 nan 0.000 0.550 95 H N 0.383 119.513 119.070 0.100 0.000 2.457 95 H HA 0.052 4.607 4.556 -0.002 0.000 0.294 95 H C -0.009 175.399 175.328 0.134 0.000 1.064 95 H CA 0.561 56.673 56.048 0.108 0.000 1.330 95 H CB 0.429 30.232 29.762 0.068 0.000 1.395 95 H HN 0.397 nan 8.280 nan 0.000 0.541 96 E N -0.126 120.212 120.200 0.231 0.000 2.448 96 E HA 0.328 4.677 4.350 -0.003 0.000 0.288 96 E C -0.281 176.416 176.600 0.162 0.000 0.936 96 E CA -0.105 56.414 56.400 0.198 0.000 0.809 96 E CB 2.059 31.843 29.700 0.140 0.000 1.408 96 E HN 0.477 nan 8.360 nan 0.000 0.393 97 G N 1.686 110.681 108.800 0.325 0.000 2.894 97 G HA2 0.170 4.128 3.960 -0.003 0.000 0.247 97 G HA3 0.170 4.128 3.960 -0.003 0.000 0.247 97 G C 0.107 174.710 174.900 -0.496 0.000 1.442 97 G CA -0.476 44.782 45.100 0.262 0.000 0.897 97 G HN 0.976 nan 8.290 nan 0.000 0.550 98 G N -1.321 106.822 108.800 -1.095 0.000 2.442 98 G HA2 0.727 4.685 3.960 -0.003 0.000 0.296 98 G HA3 0.727 4.685 3.960 -0.003 0.000 0.296 98 G C -3.137 171.298 174.900 -0.775 0.000 1.564 98 G CA 0.189 44.510 45.100 -1.299 0.000 0.828 98 G HN 0.927 nan 8.290 nan 0.000 0.571 99 P HA 0.202 nan 4.420 nan 0.000 0.264 99 P C -1.730 175.493 177.300 -0.128 0.000 1.537 99 P CA -1.077 61.889 63.100 -0.223 0.000 1.189 99 P CB 0.961 32.553 31.700 -0.180 0.000 1.687 100 P HA -0.208 nan 4.420 nan 0.000 0.223 100 P C 1.120 178.441 177.300 0.035 0.000 1.140 100 P CA 1.176 64.349 63.100 0.121 0.000 0.783 100 P CB 0.096 31.871 31.700 0.125 0.000 0.759 101 A N 0.767 123.575 122.820 -0.019 0.000 1.849 101 A HA -0.033 4.286 4.320 -0.003 0.000 0.214 101 A C 2.435 180.022 177.584 0.004 0.000 1.269 101 A CA 0.913 52.928 52.037 -0.037 0.000 0.605 101 A CB -1.391 17.559 19.000 -0.083 0.000 0.937 101 A HN 0.093 nan 8.150 nan 0.000 0.461 102 L N 0.016 121.225 121.223 -0.023 0.000 2.043 102 L HA -0.210 4.128 4.340 -0.003 0.000 0.212 102 L C 2.462 179.409 176.870 0.128 0.000 1.075 102 L CA 1.260 56.124 54.840 0.040 0.000 0.752 102 L CB -1.202 40.849 42.059 -0.014 0.000 0.891 102 L HN 0.234 nan 8.230 nan 0.000 0.432 103 V N 0.723 120.675 119.914 0.064 0.000 2.215 103 V HA -0.349 3.769 4.120 -0.003 0.000 0.246 103 V C 2.372 178.554 176.094 0.147 0.000 1.047 103 V CA 2.366 64.728 62.300 0.103 0.000 0.999 103 V CB -0.422 31.486 31.823 0.141 0.000 0.635 103 V HN 0.319 nan 8.190 nan 0.000 0.450 104 I N -0.765 119.902 120.570 0.161 0.000 2.462 104 I HA -0.357 3.811 4.170 -0.003 0.000 0.259 104 I C 2.174 178.394 176.117 0.171 0.000 1.156 104 I CA 1.953 63.351 61.300 0.162 0.000 1.417 104 I CB -0.244 37.834 38.000 0.130 0.000 1.088 104 I HN 0.614 nan 8.210 nan 0.000 0.442 105 W N 1.421 122.702 121.300 -0.032 0.000 2.526 105 W HA -0.111 4.548 4.660 -0.002 0.000 0.294 105 W C 1.927 178.416 176.519 -0.050 0.000 1.181 105 W CA 0.650 57.972 57.345 -0.040 0.000 1.373 105 W CB -0.173 29.271 29.460 -0.027 0.000 1.112 105 W HN 0.096 nan 8.180 nan 0.000 0.545 106 N N 1.534 120.291 118.700 0.095 0.000 2.519 106 N HA -0.145 4.594 4.740 -0.003 0.000 0.186 106 N C 1.215 176.607 175.510 -0.198 0.000 1.062 106 N CA 1.675 54.705 53.050 -0.033 0.000 0.910 106 N CB -0.554 37.970 38.487 0.062 0.000 0.958 106 N HN 0.460 nan 8.380 nan 0.000 0.445 107 I N -2.371 118.035 120.570 -0.274 0.000 3.856 107 I HA 0.229 4.398 4.170 -0.003 0.000 0.330 107 I C 0.998 176.768 176.117 -0.579 0.000 1.546 107 I CA -0.393 60.609 61.300 -0.496 0.000 1.132 107 I CB 0.272 38.002 38.000 -0.449 0.000 1.157 107 I HN -0.093 nan 8.210 nan 0.000 0.440 108 K N 0.980 121.088 120.400 -0.487 0.000 2.439 108 K HA -0.101 4.217 4.320 -0.003 0.000 0.197 108 K C 1.121 177.534 176.600 -0.312 0.000 1.041 108 K CA 1.441 57.506 56.287 -0.370 0.000 0.970 108 K CB -0.608 31.655 32.500 -0.394 0.000 0.773 108 K HN 0.702 nan 8.250 nan 0.000 0.479 109 H N -0.683 118.262 119.070 -0.208 0.000 2.505 109 H HA 0.318 4.872 4.556 -0.003 0.000 0.289 109 H C 0.818 176.096 175.328 -0.083 0.000 1.052 109 H CA -0.422 55.540 56.048 -0.144 0.000 1.156 109 H CB 0.085 29.762 29.762 -0.141 0.000 1.507 109 H HN 0.120 nan 8.280 nan 0.000 0.548 110 L N 0.188 121.253 121.223 -0.263 0.000 3.086 110 L HA 0.355 4.693 4.340 -0.003 0.000 0.274 110 L C -0.292 176.589 176.870 0.018 0.000 1.184 110 L CA -0.029 54.791 54.840 -0.033 0.000 1.002 110 L CB 0.615 42.646 42.059 -0.046 0.000 1.383 110 L HN 0.156 nan 8.230 nan 0.000 0.582 111 L N -1.443 119.690 121.223 -0.149 0.000 2.332 111 L HA 0.340 4.678 4.340 -0.003 0.000 0.269 111 L C 1.106 177.984 176.870 0.013 0.000 1.016 111 L CA -0.549 54.226 54.840 -0.109 0.000 0.809 111 L CB 1.661 43.569 42.059 -0.251 0.000 1.280 111 L HN 0.014 nan 8.230 nan 0.000 0.447 112 H N -0.294 118.748 119.070 -0.046 0.000 2.388 112 H HA 0.080 4.635 4.556 -0.003 0.000 0.304 112 H C 0.326 175.643 175.328 -0.018 0.000 1.049 112 H CA 0.408 56.444 56.048 -0.020 0.000 1.371 112 H CB 0.517 30.272 29.762 -0.010 0.000 1.436 112 H HN 0.580 nan 8.280 nan 0.000 0.544 113 T N 1.410 116.109 114.554 0.241 0.000 2.916 113 T HA 0.275 4.624 4.350 -0.003 0.000 0.303 113 T C 0.635 175.368 174.700 0.054 0.000 1.025 113 T CA 0.113 62.324 62.100 0.184 0.000 1.142 113 T CB 1.107 70.087 68.868 0.186 0.000 0.947 113 T HN 0.555 nan 8.240 nan 0.000 0.544 114 G N 2.147 110.967 108.800 0.033 0.000 2.569 114 G HA2 0.491 4.449 3.960 -0.003 0.000 0.249 114 G HA3 0.491 4.449 3.960 -0.003 0.000 0.249 114 G C -0.613 174.303 174.900 0.026 0.000 1.216 114 G CA -0.521 44.582 45.100 0.005 0.000 0.845 114 G HN 0.605 nan 8.290 nan 0.000 0.568 115 I N 0.750 121.336 120.570 0.025 0.000 2.498 115 I HA 0.623 4.791 4.170 -0.003 0.000 0.290 115 I C 0.614 176.822 176.117 0.151 0.000 1.032 115 I CA -0.421 60.932 61.300 0.088 0.000 1.073 115 I CB 1.115 39.190 38.000 0.126 0.000 1.251 115 I HN 0.698 nan 8.210 nan 0.000 0.426 116 G N 3.539 112.415 108.800 0.128 0.000 2.866 116 G HA2 0.800 4.758 3.960 -0.003 0.000 0.289 116 G HA3 0.800 4.758 3.960 -0.003 0.000 0.289 116 G C -0.947 173.991 174.900 0.063 0.000 1.396 116 G CA -0.377 44.801 45.100 0.130 0.000 0.848 116 G HN 0.583 nan 8.290 nan 0.000 0.515 117 T N -3.259 111.329 114.554 0.056 0.000 2.926 117 T HA 0.602 4.950 4.350 -0.003 0.000 0.289 117 T C 1.392 176.148 174.700 0.092 0.000 1.054 117 T CA 0.379 62.495 62.100 0.027 0.000 1.015 117 T CB 1.605 70.495 68.868 0.037 0.000 1.167 117 T HN 1.269 nan 8.240 nan 0.000 0.526 118 A N 0.553 123.478 122.820 0.174 0.000 2.178 118 A HA 0.066 4.384 4.320 -0.003 0.000 0.218 118 A C 2.141 179.854 177.584 0.215 0.000 1.157 118 A CA 1.484 53.691 52.037 0.283 0.000 0.689 118 A CB -1.105 18.087 19.000 0.319 0.000 0.787 118 A HN 0.745 nan 8.150 nan 0.000 0.465 119 S N -1.164 114.654 115.700 0.196 0.000 2.502 119 S HA 0.168 4.637 4.470 -0.003 0.000 0.215 119 S C 0.570 175.192 174.600 0.037 0.000 1.009 119 S CA -0.053 58.226 58.200 0.132 0.000 0.908 119 S CB 0.250 63.585 63.200 0.225 0.000 0.801 119 S HN 0.622 nan 8.310 nan 0.000 0.505 120 R N 1.348 121.891 120.500 0.071 0.000 2.721 120 R HA 0.334 4.673 4.340 -0.003 0.000 0.272 120 R C -3.241 173.098 176.300 0.065 0.000 1.721 120 R CA -1.554 54.576 56.100 0.049 0.000 1.325 120 R CB 1.312 31.643 30.300 0.051 0.000 1.271 120 R HN 0.086 nan 8.270 nan 0.000 0.556 121 P HA 0.007 nan 4.420 nan 0.000 0.272 121 P C -0.125 177.196 177.300 0.035 0.000 1.243 121 P CA 0.023 63.156 63.100 0.054 0.000 0.803 121 P CB 0.813 32.564 31.700 0.086 0.000 0.974 122 S N -1.473 114.232 115.700 0.009 0.000 2.761 122 S HA 0.185 4.654 4.470 -0.003 0.000 0.290 122 S C 0.757 175.363 174.600 0.010 0.000 1.222 122 S CA -0.351 57.859 58.200 0.017 0.000 0.954 122 S CB 0.007 63.218 63.200 0.018 0.000 1.281 122 S HN 0.380 nan 8.310 nan 0.000 0.527 123 E N 0.346 120.561 120.200 0.025 0.000 1.996 123 E HA 0.073 4.422 4.350 -0.003 0.000 0.197 123 E C 0.279 176.874 176.600 -0.008 0.000 1.002 123 E CA 1.793 58.222 56.400 0.050 0.000 0.840 123 E CB -0.278 29.470 29.700 0.079 0.000 0.786 123 E HN 0.420 nan 8.360 nan 0.000 0.469 124 V N -0.354 119.542 119.914 -0.030 0.000 2.973 124 V HA 0.331 4.449 4.120 -0.003 0.000 0.314 124 V C -0.083 175.869 176.094 -0.236 0.000 1.066 124 V CA -0.814 61.407 62.300 -0.132 0.000 1.021 124 V CB 1.616 33.413 31.823 -0.042 0.000 1.076 124 V HN 0.504 nan 8.190 nan 0.000 0.462 125 C N 1.315 120.316 119.300 -0.498 0.000 3.171 125 C HA 0.793 5.251 4.460 -0.003 0.000 0.308 125 C C -0.353 174.344 174.990 -0.489 0.000 1.334 125 C CA -0.688 57.994 59.018 -0.559 0.000 1.473 125 C CB 1.829 29.021 27.740 -0.914 0.000 1.866 125 C HN 0.819 nan 8.230 nan 0.000 0.465 126 V N 0.228 119.989 119.914 -0.256 0.000 2.864 126 V HA 0.860 4.978 4.120 -0.003 0.000 0.314 126 V C -0.041 176.021 176.094 -0.054 0.000 1.073 126 V CA -0.700 61.510 62.300 -0.151 0.000 0.956 126 V CB 1.131 32.846 31.823 -0.181 0.000 1.023 126 V HN 0.930 nan 8.190 nan 0.000 0.435 127 V N 0.778 120.692 119.914 0.000 0.000 2.740 127 V HA 0.468 4.586 4.120 -0.003 0.000 0.303 127 V C 0.348 176.415 176.094 -0.046 0.000 1.054 127 V CA 0.531 62.855 62.300 0.040 0.000 1.106 127 V CB 0.628 32.455 31.823 0.007 0.000 0.957 127 V HN 1.164 nan 8.190 nan 0.000 0.486 128 D N 0.789 121.185 120.400 -0.006 0.000 2.740 128 D HA 0.356 4.995 4.640 -0.003 0.000 0.301 128 D C 1.004 177.254 176.300 -0.084 0.000 1.408 128 D CA 0.045 54.011 54.000 -0.056 0.000 0.808 128 D CB 0.069 40.889 40.800 0.034 0.000 1.128 128 D HN 1.507 nan 8.370 nan 0.000 0.465 129 G N -0.210 108.550 108.800 -0.067 0.000 2.147 129 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.244 129 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.244 129 G C 0.304 175.179 174.900 -0.042 0.000 1.005 129 G CA 0.428 45.480 45.100 -0.080 0.000 0.713 129 G HN 0.477 nan 8.290 nan 0.000 0.515 130 T N 1.020 115.584 114.554 0.016 0.000 2.922 130 T HA 0.443 4.792 4.350 -0.003 0.000 0.285 130 T C -0.007 174.709 174.700 0.028 0.000 1.005 130 T CA -0.367 61.765 62.100 0.055 0.000 1.061 130 T CB 1.122 70.064 68.868 0.122 0.000 1.007 130 T HN 0.175 nan 8.240 nan 0.000 0.502 131 D N 3.170 123.584 120.400 0.023 0.000 2.317 131 D HA 0.197 4.836 4.640 -0.003 0.000 0.252 131 D C 0.127 176.423 176.300 -0.008 0.000 1.174 131 D CA -0.168 53.832 54.000 -0.000 0.000 0.866 131 D CB 0.736 41.532 40.800 -0.006 0.000 1.127 131 D HN 0.212 nan 8.370 nan 0.000 0.467 132 M N 1.169 120.755 119.600 -0.023 0.000 2.494 132 M HA 0.412 4.890 4.480 -0.003 0.000 0.300 132 M C -0.070 176.174 176.300 -0.093 0.000 1.189 132 M CA -0.665 54.606 55.300 -0.047 0.000 0.982 132 M CB 1.035 33.636 32.600 0.001 0.000 1.534 132 M HN 0.310 nan 8.290 nan 0.000 0.488 133 C N 0.899 120.088 119.300 -0.185 0.000 2.686 133 C HA 0.411 4.869 4.460 -0.003 0.000 0.318 133 C C 1.821 176.490 174.990 -0.535 0.000 1.160 133 C CA -0.860 58.004 59.018 -0.257 0.000 1.396 133 C CB 1.148 28.780 27.740 -0.179 0.000 1.924 133 C HN 0.944 nan 8.230 nan 0.000 0.471 134 L N 1.670 122.577 121.223 -0.527 0.000 2.261 134 L HA -0.149 4.190 4.340 -0.003 0.000 0.216 134 L C 2.290 178.882 176.870 -0.463 0.000 1.114 134 L CA 1.630 56.042 54.840 -0.713 0.000 0.777 134 L CB -0.285 41.520 42.059 -0.424 0.000 0.910 134 L HN 0.952 nan 8.230 nan 0.000 0.440 135 A N -1.397 121.245 122.820 -0.296 0.000 2.276 135 A HA -0.045 4.274 4.320 -0.003 0.000 0.212 135 A C 1.203 178.726 177.584 -0.101 0.000 1.230 135 A CA 0.550 52.487 52.037 -0.166 0.000 0.844 135 A CB -0.256 18.658 19.000 -0.145 0.000 0.860 135 A HN 0.249 nan 8.150 nan 0.000 0.486 136 D N -1.014 119.259 120.400 -0.211 0.000 2.407 136 D HA 0.272 4.911 4.640 -0.003 0.000 0.208 136 D C -0.289 176.152 176.300 0.236 0.000 1.083 136 D CA 0.588 54.589 54.000 0.001 0.000 0.844 136 D CB 0.394 41.125 40.800 -0.116 0.000 0.967 136 D HN 0.511 nan 8.370 nan 0.000 0.506 137 F N -1.800 118.343 119.950 0.323 0.000 2.703 137 F HA 0.342 4.868 4.527 -0.002 0.000 0.308 137 F C 0.215 176.035 175.800 0.033 0.000 1.126 137 F CA -1.219 56.756 58.000 -0.042 0.000 0.959 137 F CB 0.355 39.365 39.000 0.016 0.000 1.297 137 F HN -0.210 nan 8.300 nan 0.000 0.441 138 H N 0.236 119.206 119.070 -0.166 0.000 2.652 138 H HA 0.869 5.423 4.556 -0.003 0.000 0.274 138 H C -0.191 175.029 175.328 -0.179 0.000 1.021 138 H CA -0.157 55.738 56.048 -0.255 0.000 1.187 138 H CB 0.308 29.521 29.762 -0.916 0.000 1.505 138 H HN 0.959 nan 8.280 nan 0.000 0.530 139 A N -0.473 122.333 122.820 -0.023 0.000 2.599 139 A HA 0.717 5.035 4.320 -0.003 0.000 0.294 139 A C -0.332 177.112 177.584 -0.233 0.000 1.055 139 A CA -0.284 51.678 52.037 -0.125 0.000 0.683 139 A CB 0.861 19.540 19.000 -0.535 0.000 1.278 139 A HN 0.905 nan 8.150 nan 0.000 0.412 140 G N -0.570 107.976 108.800 -0.423 0.000 2.321 140 G HA2 0.533 4.491 3.960 -0.003 0.000 0.296 140 G HA3 0.533 4.491 3.960 -0.003 0.000 0.296 140 G C -1.659 172.790 174.900 -0.752 0.000 1.287 140 G CA -0.379 44.362 45.100 -0.598 0.000 0.846 140 G HN 1.000 nan 8.290 nan 0.000 0.508 141 I N 0.328 120.451 120.570 -0.744 0.000 2.412 141 I HA 0.637 4.806 4.170 -0.003 0.000 0.296 141 I C -0.800 174.838 176.117 -0.797 0.000 0.987 141 I CA -0.503 60.493 61.300 -0.505 0.000 1.180 141 I CB 1.499 39.350 38.000 -0.249 0.000 1.340 141 I HN 0.295 nan 8.210 nan 0.000 0.455 142 F N 4.536 124.443 119.950 -0.071 0.000 2.640 142 F HA 0.511 5.036 4.527 -0.003 0.000 0.324 142 F C -0.264 175.547 175.800 0.018 0.000 1.077 142 F CA -0.824 57.176 58.000 -0.000 0.000 0.965 142 F CB 1.470 40.556 39.000 0.143 0.000 1.351 142 F HN 0.188 nan 8.300 nan 0.000 0.487 143 L N 2.092 123.479 121.223 0.273 0.000 2.292 143 L HA 0.414 4.753 4.340 -0.003 0.000 0.284 143 L C -0.520 176.494 176.870 0.240 0.000 1.065 143 L CA -0.540 54.403 54.840 0.173 0.000 0.806 143 L CB 1.140 43.273 42.059 0.123 0.000 1.175 143 L HN 0.593 nan 8.230 nan 0.000 0.431 144 K N 4.376 124.895 120.400 0.198 0.000 2.404 144 K HA 0.487 4.806 4.320 -0.003 0.000 0.257 144 K C 0.400 177.126 176.600 0.209 0.000 1.026 144 K CA 0.366 56.802 56.287 0.249 0.000 0.951 144 K CB 0.889 33.499 32.500 0.183 0.000 1.203 144 K HN 0.844 nan 8.250 nan 0.000 0.446 145 G N 3.235 112.142 108.800 0.178 0.000 2.556 145 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.283 145 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.283 145 G C -0.798 174.161 174.900 0.099 0.000 1.177 145 G CA 0.297 45.467 45.100 0.116 0.000 0.978 145 G HN 0.696 nan 8.290 nan 0.000 0.554 146 Q N 1.109 120.958 119.800 0.082 0.000 2.235 146 Q HA 0.574 4.912 4.340 -0.003 0.000 0.256 146 Q C 0.603 176.661 176.000 0.097 0.000 0.951 146 Q CA 0.082 55.928 55.803 0.071 0.000 0.890 146 Q CB 1.277 30.041 28.738 0.044 0.000 1.279 146 Q HN 1.298 nan 8.270 nan 0.000 0.444 147 E N -0.177 120.076 120.200 0.087 0.000 2.202 147 E HA -0.356 3.992 4.350 -0.003 0.000 0.214 147 E C -1.227 175.485 176.600 0.186 0.000 1.303 147 E CA 1.239 57.701 56.400 0.103 0.000 0.714 147 E CB -1.632 28.115 29.700 0.078 0.000 1.130 147 E HN 0.752 nan 8.360 nan 0.000 0.356 148 H N -0.857 118.247 119.070 0.058 0.000 3.042 148 H HA 0.659 5.213 4.556 -0.003 0.000 0.345 148 H C -0.880 174.483 175.328 0.058 0.000 1.052 148 H CA 0.210 56.293 56.048 0.059 0.000 1.311 148 H CB 1.600 31.386 29.762 0.039 0.000 1.810 148 H HN 0.380 nan 8.280 nan 0.000 0.505 149 A N 3.170 125.794 122.820 -0.327 0.000 2.269 149 A HA 0.883 5.201 4.320 -0.003 0.000 0.327 149 A C -0.697 176.673 177.584 -0.357 0.000 1.112 149 A CA 0.012 51.916 52.037 -0.221 0.000 0.865 149 A CB 0.821 19.769 19.000 -0.086 0.000 1.227 149 A HN 1.167 nan 8.150 nan 0.000 0.498 150 V N -2.655 117.148 119.914 -0.185 0.000 3.108 150 V HA 0.602 4.721 4.120 -0.003 0.000 0.287 150 V C -0.907 175.149 176.094 -0.064 0.000 1.436 150 V CA -0.817 61.368 62.300 -0.192 0.000 1.001 150 V CB 0.815 32.442 31.823 -0.327 0.000 1.141 150 V HN 1.242 nan 8.190 nan 0.000 0.443 151 F N 2.895 122.742 119.950 -0.171 0.000 2.375 151 F HA 0.906 5.432 4.527 -0.002 0.000 0.333 151 F C 0.336 176.151 175.800 0.024 0.000 1.104 151 F CA 0.548 58.501 58.000 -0.079 0.000 1.149 151 F CB 1.253 40.180 39.000 -0.122 0.000 1.190 151 F HN 1.240 nan 8.300 nan 0.000 0.533 152 A N 4.060 126.406 122.820 -0.790 0.000 2.572 152 A HA 0.799 5.118 4.320 -0.003 0.000 0.295 152 A C -1.240 176.186 177.584 -0.264 0.000 1.072 152 A CA -0.117 51.824 52.037 -0.160 0.000 0.691 152 A CB 0.744 20.043 19.000 0.498 0.000 1.291 152 A HN 1.541 nan 8.150 nan 0.000 0.404 153 C N -0.965 118.394 119.300 0.100 0.000 3.295 153 C HA 0.788 5.247 4.460 -0.003 0.000 0.341 153 C C -0.960 173.730 174.990 -0.501 0.000 1.418 153 C CA -0.685 58.246 59.018 -0.145 0.000 1.240 153 C CB 0.598 28.447 27.740 0.181 0.000 1.562 153 C HN 1.036 nan 8.230 nan 0.000 0.457 154 V N 2.904 122.432 119.914 -0.644 0.000 2.408 154 V HA 0.594 4.713 4.120 -0.003 0.000 0.267 154 V C 0.908 176.973 176.094 -0.049 0.000 1.047 154 V CA 0.755 62.706 62.300 -0.582 0.000 0.937 154 V CB 0.536 32.097 31.823 -0.438 0.000 0.999 154 V HN 1.182 nan 8.190 nan 0.000 0.472 155 T N 0.478 115.023 114.554 -0.016 0.000 2.926 155 T HA 0.335 4.684 4.350 -0.003 0.000 0.289 155 T C 1.277 176.004 174.700 0.045 0.000 1.054 155 T CA 0.031 62.157 62.100 0.043 0.000 1.015 155 T CB 1.641 70.512 68.868 0.005 0.000 1.167 155 T HN 0.620 nan 8.240 nan 0.000 0.526 156 S N 0.846 116.559 115.700 0.021 0.000 2.440 156 S HA -0.164 4.305 4.470 -0.003 0.000 0.240 156 S C 1.233 175.866 174.600 0.055 0.000 1.014 156 S CA 0.971 59.188 58.200 0.029 0.000 0.980 156 S CB -0.735 62.467 63.200 0.003 0.000 0.775 156 S HN 0.736 nan 8.310 nan 0.000 0.499 157 N N 1.612 120.355 118.700 0.073 0.000 2.325 157 N HA 0.319 5.058 4.740 -0.003 0.000 0.182 157 N C 0.950 176.603 175.510 0.239 0.000 1.088 157 N CA 0.816 53.961 53.050 0.159 0.000 0.879 157 N CB 0.636 39.255 38.487 0.220 0.000 0.983 157 N HN 0.660 nan 8.380 nan 0.000 0.471 158 G N 0.614 109.543 108.800 0.215 0.000 2.619 158 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.686 158 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.686 158 G C -1.291 173.821 174.900 0.353 0.000 1.256 158 G CA -0.957 44.279 45.100 0.226 0.000 0.826 158 G HN 0.187 nan 8.290 nan 0.000 0.619 159 W N -0.486 120.955 121.300 0.234 0.000 2.560 159 W HA 0.254 4.912 4.660 -0.002 0.000 0.338 159 W C 0.435 177.132 176.519 0.297 0.000 0.931 159 W CA 1.010 58.494 57.345 0.232 0.000 1.018 159 W CB -0.187 29.326 29.460 0.087 0.000 1.056 159 W HN 0.532 nan 8.180 nan 0.000 0.560 160 Y N 1.862 122.373 120.300 0.351 0.000 2.485 160 Y HA 0.664 5.212 4.550 -0.003 0.000 0.345 160 Y C 0.215 176.220 175.900 0.175 0.000 0.998 160 Y CA -1.536 56.720 58.100 0.261 0.000 1.059 160 Y CB 1.886 40.451 38.460 0.176 0.000 1.234 160 Y HN 0.375 nan 8.280 nan 0.000 0.461 161 A N 4.134 126.940 122.820 -0.023 0.000 2.331 161 A HA 0.675 4.994 4.320 -0.003 0.000 0.320 161 A C -1.016 176.219 177.584 -0.580 0.000 1.138 161 A CA -0.657 51.173 52.037 -0.346 0.000 0.790 161 A CB 0.292 18.810 19.000 -0.803 0.000 1.206 161 A HN 0.714 nan 8.150 nan 0.000 0.470 162 I N 2.737 123.049 120.570 -0.429 0.000 2.318 162 I HA 0.114 4.282 4.170 -0.003 0.000 0.285 162 I C -0.362 175.425 176.117 -0.549 0.000 1.127 162 I CA -0.306 60.547 61.300 -0.745 0.000 1.243 162 I CB 0.339 37.991 38.000 -0.580 0.000 1.498 162 I HN 0.554 nan 8.210 nan 0.000 0.535 163 D N 5.898 125.952 120.400 -0.577 0.000 2.359 163 D HA 0.011 4.649 4.640 -0.003 0.000 0.250 163 D C 0.624 176.820 176.300 -0.173 0.000 1.264 163 D CA 0.419 54.238 54.000 -0.302 0.000 0.911 163 D CB 0.547 41.256 40.800 -0.151 0.000 1.056 163 D HN 0.427 nan 8.370 nan 0.000 0.499 164 D N 2.933 123.247 120.400 -0.143 0.000 4.317 164 D HA -0.314 4.324 4.640 -0.003 0.000 0.206 164 D C 0.889 177.157 176.300 -0.053 0.000 0.647 164 D CA 1.572 55.528 54.000 -0.072 0.000 1.051 164 D CB -0.432 40.368 40.800 0.000 0.000 0.501 164 D HN 0.609 nan 8.370 nan 0.000 0.419 165 E N 1.400 121.608 120.200 0.013 0.000 2.474 165 E HA 0.088 4.436 4.350 -0.003 0.000 0.194 165 E C -0.322 176.376 176.600 0.163 0.000 1.041 165 E CA 0.245 56.697 56.400 0.088 0.000 0.874 165 E CB 0.178 29.932 29.700 0.090 0.000 0.914 165 E HN 0.426 nan 8.360 nan 0.000 0.498 166 D N -1.051 119.402 120.400 0.089 0.000 2.326 166 D HA 0.415 5.053 4.640 -0.003 0.000 0.248 166 D C -0.692 175.613 176.300 0.008 0.000 1.001 166 D CA -0.417 53.711 54.000 0.213 0.000 0.961 166 D CB 1.080 42.031 40.800 0.251 0.000 1.183 166 D HN -0.180 nan 8.370 nan 0.000 0.502 167 F N -0.047 119.944 119.950 0.068 0.000 2.611 167 F HA 0.678 5.204 4.527 -0.003 0.000 0.324 167 F C -0.845 175.037 175.800 0.138 0.000 1.061 167 F CA -0.756 57.241 58.000 -0.006 0.000 0.954 167 F CB 1.450 40.527 39.000 0.128 0.000 1.301 167 F HN 0.405 nan 8.300 nan 0.000 0.482 168 Y N -1.915 118.585 120.300 0.334 0.000 2.916 168 Y HA 0.475 5.023 4.550 -0.003 0.000 0.397 168 Y C -3.594 171.830 175.900 -0.793 0.000 1.135 168 Y CA -2.858 55.231 58.100 -0.019 0.000 1.299 168 Y CB -0.186 38.271 38.460 -0.004 0.000 1.515 168 Y HN 0.225 nan 8.280 nan 0.000 0.502 169 P HA 0.333 nan 4.420 nan 0.000 0.274 169 P C -1.372 175.974 177.300 0.076 0.000 1.246 169 P CA 0.537 63.137 63.100 -0.834 0.000 0.795 169 P CB 0.585 32.097 31.700 -0.313 0.000 1.006 170 W N -0.022 121.220 121.300 -0.096 0.000 4.372 170 W HA 0.198 4.857 4.660 -0.002 0.000 0.247 170 W C -1.851 174.671 176.519 0.005 0.000 1.324 170 W CA 0.036 57.394 57.345 0.021 0.000 1.322 170 W CB 0.326 29.870 29.460 0.140 0.000 1.137 170 W HN 0.085 nan 8.180 nan 0.000 0.547 171 T N 7.641 121.891 114.554 -0.507 0.000 2.772 171 T HA 0.439 4.788 4.350 -0.003 0.000 0.288 171 T C -2.349 171.531 174.700 -1.367 0.000 0.994 171 T CA -1.045 60.641 62.100 -0.689 0.000 0.951 171 T CB 1.379 69.973 68.868 -0.457 0.000 0.933 171 T HN 0.193 nan 8.240 nan 0.000 0.447 172 P HA 0.153 nan 4.420 nan 0.000 0.275 172 P C -0.664 176.027 177.300 -1.015 0.000 1.228 172 P CA -0.406 61.690 63.100 -1.673 0.000 0.786 172 P CB 0.819 31.293 31.700 -2.043 0.000 0.927 173 D N 4.185 124.183 120.400 -0.668 0.000 2.336 173 D HA 0.047 4.686 4.640 -0.003 0.000 0.249 173 D C -1.088 175.075 176.300 -0.229 0.000 1.213 173 D CA -2.123 51.649 54.000 -0.380 0.000 0.870 173 D CB 0.826 41.487 40.800 -0.231 0.000 1.076 173 D HN 0.173 nan 8.370 nan 0.000 0.483 174 P HA -0.203 nan 4.420 nan 0.000 0.218 174 P C 1.283 178.617 177.300 0.057 0.000 1.147 174 P CA 0.777 63.889 63.100 0.019 0.000 0.827 174 P CB 0.296 31.948 31.700 -0.080 0.000 0.778 175 S N -1.039 114.653 115.700 -0.013 0.000 2.507 175 S HA -0.078 4.391 4.470 -0.003 0.000 0.235 175 S C 1.259 175.879 174.600 0.034 0.000 0.988 175 S CA 0.942 59.141 58.200 -0.002 0.000 0.944 175 S CB -0.654 62.528 63.200 -0.030 0.000 0.762 175 S HN 0.079 nan 8.310 nan 0.000 0.526 176 D N 0.274 120.726 120.400 0.087 0.000 2.392 176 D HA 0.149 4.787 4.640 -0.003 0.000 0.206 176 D C 0.604 177.032 176.300 0.214 0.000 1.046 176 D CA 0.014 54.103 54.000 0.148 0.000 0.865 176 D CB -0.195 40.714 40.800 0.182 0.000 0.969 176 D HN 0.239 nan 8.370 nan 0.000 0.509 177 V N 1.345 121.434 119.914 0.292 0.000 2.928 177 V HA -0.092 4.026 4.120 -0.003 0.000 0.307 177 V C 1.079 177.064 176.094 -0.182 0.000 1.105 177 V CA 0.646 62.873 62.300 -0.122 0.000 1.223 177 V CB 0.639 32.292 31.823 -0.283 0.000 0.930 177 V HN 0.038 nan 8.190 nan 0.000 0.499 178 L N 5.152 126.193 121.223 -0.303 0.000 2.588 178 L HA 0.346 4.685 4.340 -0.003 0.000 0.194 178 L C -0.184 176.606 176.870 -0.133 0.000 1.070 178 L CA 0.286 55.029 54.840 -0.162 0.000 0.852 178 L CB 0.603 42.579 42.059 -0.138 0.000 1.199 178 L HN 0.454 nan 8.230 nan 0.000 0.486 179 V N 0.338 120.121 119.914 -0.219 0.000 2.735 179 V HA 0.519 4.637 4.120 -0.003 0.000 0.310 179 V C -0.982 174.957 176.094 -0.259 0.000 1.061 179 V CA -0.684 61.497 62.300 -0.198 0.000 0.913 179 V CB 1.866 33.577 31.823 -0.186 0.000 1.005 179 V HN 0.226 nan 8.190 nan 0.000 0.428 180 F N 1.807 121.528 119.950 -0.382 0.000 2.686 180 F HA 0.851 5.377 4.527 -0.002 0.000 0.311 180 F C -1.124 174.501 175.800 -0.292 0.000 1.128 180 F CA -1.338 56.368 58.000 -0.489 0.000 0.946 180 F CB 1.635 40.163 39.000 -0.786 0.000 1.336 180 F HN 0.136 nan 8.300 nan 0.000 0.457 181 V N 2.688 122.499 119.914 -0.170 0.000 2.277 181 V HA 0.384 4.503 4.120 -0.003 0.000 0.269 181 V C -2.124 173.811 176.094 -0.266 0.000 1.036 181 V CA -1.738 60.415 62.300 -0.245 0.000 0.821 181 V CB 0.168 31.845 31.823 -0.244 0.000 1.052 181 V HN 0.635 nan 8.190 nan 0.000 0.462 182 P HA 0.038 nan 4.420 nan 0.000 0.271 182 P C -0.175 177.116 177.300 -0.015 0.000 1.238 182 P CA 0.293 63.482 63.100 0.148 0.000 0.794 182 P CB 1.256 33.096 31.700 0.233 0.000 0.959 183 Y N -0.532 119.892 120.300 0.207 0.000 2.239 183 Y HA 0.003 4.552 4.550 -0.002 0.000 0.293 183 Y C 1.472 177.495 175.900 0.205 0.000 1.126 183 Y CA 1.317 59.562 58.100 0.242 0.000 1.128 183 Y CB -0.474 38.089 38.460 0.172 0.000 1.066 183 Y HN 0.287 nan 8.280 nan 0.000 0.516 184 D N -1.224 119.370 120.400 0.323 0.000 2.530 184 D HA 0.189 4.827 4.640 -0.003 0.000 0.282 184 D C 0.133 176.539 176.300 0.176 0.000 1.204 184 D CA -0.280 53.849 54.000 0.215 0.000 1.093 184 D CB 0.336 41.239 40.800 0.172 0.000 1.154 184 D HN 0.039 nan 8.370 nan 0.000 0.593 185 Q N -0.488 119.392 119.800 0.133 0.000 2.110 185 Q HA 0.127 4.465 4.340 -0.003 0.000 0.232 185 Q C -0.697 175.360 176.000 0.094 0.000 0.810 185 Q CA -0.117 55.750 55.803 0.106 0.000 1.083 185 Q CB 0.988 29.776 28.738 0.084 0.000 1.193 185 Q HN 0.391 nan 8.270 nan 0.000 0.471 186 E N 2.730 122.993 120.200 0.105 0.000 2.413 186 E HA -0.012 4.336 4.350 -0.003 0.000 0.263 186 E C -1.553 175.098 176.600 0.085 0.000 1.015 186 E CA -1.462 54.989 56.400 0.084 0.000 0.916 186 E CB 0.753 30.506 29.700 0.089 0.000 0.947 186 E HN 0.014 nan 8.360 nan 0.000 0.440 187 P HA -0.180 nan 4.420 nan 0.000 0.280 187 P C 0.643 177.990 177.300 0.078 0.000 1.359 187 P CA 0.201 63.332 63.100 0.050 0.000 0.744 187 P CB 0.117 31.823 31.700 0.011 0.000 1.236 188 L N -0.462 120.824 121.223 0.105 0.000 3.431 188 L HA -0.307 4.031 4.340 -0.003 0.000 0.056 188 L C 1.127 178.049 176.870 0.086 0.000 4.413 188 L CA 2.580 57.491 54.840 0.120 0.000 0.544 188 L CB -1.635 40.534 42.059 0.184 0.000 3.531 188 L HN 0.269 nan 8.230 nan 0.000 0.663 189 N N -2.048 116.706 118.700 0.090 0.000 1.958 189 N HA 0.168 4.907 4.740 -0.003 0.000 0.223 189 N C 0.499 176.064 175.510 0.091 0.000 1.395 189 N CA 0.598 53.695 53.050 0.078 0.000 0.737 189 N CB 0.482 39.018 38.487 0.082 0.000 1.155 189 N HN 0.447 nan 8.380 nan 0.000 0.529 190 G N 0.877 109.721 108.800 0.073 0.000 2.372 190 G HA2 0.273 4.231 3.960 -0.003 0.000 0.286 190 G HA3 0.273 4.231 3.960 -0.003 0.000 0.286 190 G C 0.583 175.403 174.900 -0.134 0.000 1.153 190 G CA 0.068 45.192 45.100 0.039 0.000 0.985 190 G HN 0.085 nan 8.290 nan 0.000 0.429 191 E N 2.123 122.313 120.200 -0.017 0.000 2.162 191 E HA -0.002 4.346 4.350 -0.003 0.000 0.193 191 E C 2.041 178.559 176.600 -0.138 0.000 0.953 191 E CA 0.340 56.700 56.400 -0.067 0.000 0.849 191 E CB 0.007 29.731 29.700 0.040 0.000 0.810 191 E HN 0.844 nan 8.360 nan 0.000 0.470 192 W N 2.599 123.904 121.300 0.008 0.000 2.303 192 W HA -0.275 4.383 4.660 -0.003 0.000 0.287 192 W C 0.869 177.393 176.519 0.008 0.000 1.213 192 W CA 0.972 58.321 57.345 0.006 0.000 1.203 192 W CB -0.962 28.500 29.460 0.003 0.000 1.136 192 W HN 0.011 nan 8.180 nan 0.000 0.547 193 K N 1.331 121.234 120.400 -0.830 0.000 2.097 193 K HA -0.234 4.085 4.320 -0.003 0.000 0.214 193 K C 2.589 179.061 176.600 -0.214 0.000 1.052 193 K CA 2.830 58.726 56.287 -0.651 0.000 0.932 193 K CB -0.912 31.185 32.500 -0.672 0.000 0.716 193 K HN 0.173 nan 8.250 nan 0.000 0.455 194 A N 1.902 124.632 122.820 -0.149 0.000 1.869 194 A HA -0.331 3.988 4.320 -0.003 0.000 0.218 194 A C 1.947 179.526 177.584 -0.008 0.000 1.203 194 A CA 2.344 54.344 52.037 -0.061 0.000 0.638 194 A CB -0.623 18.353 19.000 -0.040 0.000 0.831 194 A HN 0.312 nan 8.150 nan 0.000 0.450 195 K N -0.736 119.685 120.400 0.034 0.000 2.001 195 K HA -0.193 4.126 4.320 -0.003 0.000 0.223 195 K C 1.813 178.455 176.600 0.070 0.000 1.055 195 K CA 1.898 58.225 56.287 0.067 0.000 0.965 195 K CB -0.908 31.662 32.500 0.117 0.000 0.730 195 K HN 0.295 nan 8.250 nan 0.000 0.449 196 V N 1.706 121.686 119.914 0.110 0.000 2.363 196 V HA -0.322 3.796 4.120 -0.003 0.000 0.254 196 V C 2.262 178.390 176.094 0.056 0.000 1.074 196 V CA 2.007 64.374 62.300 0.112 0.000 1.069 196 V CB -0.644 31.284 31.823 0.174 0.000 0.659 196 V HN 0.389 nan 8.190 nan 0.000 0.455 197 Q N -0.992 118.820 119.800 0.021 0.000 2.250 197 Q HA 0.045 4.384 4.340 -0.003 0.000 0.200 197 Q C 1.366 177.371 176.000 0.009 0.000 0.941 197 Q CA -0.077 55.729 55.803 0.005 0.000 0.872 197 Q CB 0.057 28.781 28.738 -0.023 0.000 0.965 197 Q HN 0.494 nan 8.270 nan 0.000 0.480 198 R N 2.572 123.079 120.500 0.012 0.000 2.494 198 R HA -0.066 4.273 4.340 -0.003 0.000 0.291 198 R C -0.694 175.615 176.300 0.015 0.000 0.953 198 R CA 0.580 56.687 56.100 0.012 0.000 1.098 198 R CB 0.316 30.626 30.300 0.017 0.000 0.911 198 R HN 0.065 nan 8.270 nan 0.000 0.407 199 K N 6.363 126.769 120.400 0.010 0.000 2.262 199 K HA 0.122 4.441 4.320 -0.003 0.000 0.288 199 K C -0.166 176.440 176.600 0.011 0.000 1.090 199 K CA -0.025 56.269 56.287 0.011 0.000 0.918 199 K CB 0.321 32.825 32.500 0.008 0.000 1.139 199 K HN 0.384 nan 8.250 nan 0.000 0.462 200 L N 3.285 124.517 121.223 0.014 0.000 2.380 200 L HA 0.231 4.570 4.340 -0.003 0.000 0.273 200 L C 0.650 177.527 176.870 0.011 0.000 1.138 200 L CA -0.212 54.635 54.840 0.013 0.000 0.832 200 L CB 0.237 42.305 42.059 0.016 0.000 1.124 200 L HN 0.426 nan 8.230 nan 0.000 0.454 201 K N 0.000 120.406 120.400 0.009 0.000 2.780 201 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 201 K CA 0.000 56.292 56.287 0.008 0.000 0.838 201 K CB 0.000 32.504 32.500 0.007 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543