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_D 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 0.000 176.299 176.300 -0.002 0.000 1.140 29 M CA 0.000 55.188 55.300 -0.186 0.000 0.988 29 M CB 0.000 32.190 32.600 -0.684 0.000 1.302 30 E N 3.891 124.092 120.200 0.002 0.000 2.216 30 E HA 0.694 5.043 4.350 -0.002 0.000 0.279 30 E C -1.901 174.743 176.600 0.074 0.000 0.997 30 E CA -0.536 55.903 56.400 0.066 0.000 0.817 30 E CB 1.176 30.891 29.700 0.026 0.000 1.096 30 E HN 0.648 nan 8.360 nan 0.000 0.393 31 L N 3.045 124.374 121.223 0.176 0.000 2.386 31 L HA 0.373 4.712 4.340 -0.002 0.000 0.271 31 L C -0.419 176.521 176.870 0.116 0.000 0.993 31 L CA -0.983 53.935 54.840 0.130 0.000 0.819 31 L CB 2.270 44.459 42.059 0.217 0.000 1.294 31 L HN 0.502 nan 8.230 nan 0.000 0.414 32 T N 3.977 118.557 114.554 0.043 0.000 2.727 32 T HA 0.435 4.783 4.350 -0.002 0.000 0.298 32 T C 0.556 175.290 174.700 0.056 0.000 0.942 32 T CA -0.366 61.753 62.100 0.032 0.000 0.997 32 T CB 0.198 69.067 68.868 0.002 0.000 0.917 32 T HN 0.269 nan 8.240 nan 0.000 0.487 33 L N 2.331 123.602 121.223 0.080 0.000 2.475 33 L HA 0.184 4.522 4.340 -0.002 0.000 0.212 33 L C 2.104 179.029 176.870 0.092 0.000 1.204 33 L CA -0.618 54.304 54.840 0.136 0.000 0.843 33 L CB -0.037 42.116 42.059 0.156 0.000 1.360 33 L HN 0.737 nan 8.230 nan 0.000 0.527 34 Y N 0.927 121.229 120.300 0.003 0.000 2.333 34 Y HA -0.170 4.379 4.550 -0.002 0.000 0.290 34 Y C 1.596 177.495 175.900 -0.002 0.000 1.144 34 Y CA 1.034 59.133 58.100 -0.002 0.000 1.228 34 Y CB -0.719 37.753 38.460 0.021 0.000 0.985 34 Y HN 0.690 nan 8.280 nan 0.000 0.542 35 N N -0.261 117.919 118.700 -0.867 0.000 2.251 35 N HA 0.252 4.991 4.740 -0.002 0.000 0.217 35 N C 1.429 176.745 175.510 -0.323 0.000 1.124 35 N CA 0.322 52.904 53.050 -0.780 0.000 0.843 35 N CB 0.258 38.200 38.487 -0.909 0.000 1.024 35 N HN 0.587 nan 8.380 nan 0.000 0.501 36 G N 0.268 108.952 108.800 -0.195 0.000 2.396 36 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.242 36 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.242 36 G C -0.082 174.770 174.900 -0.079 0.000 1.069 36 G CA 0.272 45.310 45.100 -0.105 0.000 0.633 36 G HN 0.573 nan 8.290 nan 0.000 0.517 37 E N 1.673 121.809 120.200 -0.106 0.000 2.653 37 E HA 0.128 4.477 4.350 -0.002 0.000 0.264 37 E C 0.148 176.728 176.600 -0.033 0.000 0.949 37 E CA 0.641 56.996 56.400 -0.075 0.000 0.953 37 E CB 0.156 29.799 29.700 -0.095 0.000 0.925 37 E HN 0.453 nan 8.360 nan 0.000 0.475 38 K N 3.991 124.374 120.400 -0.028 0.000 2.185 38 K HA 0.302 4.620 4.320 -0.002 0.000 0.269 38 K C -0.247 176.338 176.600 -0.025 0.000 0.987 38 K CA -0.459 55.825 56.287 -0.005 0.000 0.865 38 K CB 1.554 34.048 32.500 -0.010 0.000 1.090 38 K HN 0.320 nan 8.250 nan 0.000 0.450 39 K N 1.382 121.780 120.400 -0.004 0.000 2.502 39 K HA 0.314 4.633 4.320 -0.002 0.000 0.257 39 K C -1.296 175.201 176.600 -0.172 0.000 0.938 39 K CA -0.526 55.681 56.287 -0.132 0.000 0.819 39 K CB 2.101 34.468 32.500 -0.221 0.000 1.333 39 K HN 0.418 nan 8.250 nan 0.000 0.434 40 T N 3.177 117.539 114.554 -0.319 0.000 2.795 40 T HA 0.503 4.852 4.350 -0.002 0.000 0.282 40 T C -1.003 173.323 174.700 -0.623 0.000 0.980 40 T CA -0.276 61.661 62.100 -0.272 0.000 1.012 40 T CB 0.127 68.927 68.868 -0.113 0.000 0.936 40 T HN 0.285 nan 8.240 nan 0.000 0.457 41 F N 1.807 121.681 119.950 -0.127 0.000 2.538 41 F HA 0.645 5.171 4.527 -0.002 0.000 0.325 41 F C -0.637 175.134 175.800 -0.048 0.000 1.066 41 F CA -1.101 56.869 58.000 -0.050 0.000 0.946 41 F CB 1.382 40.586 39.000 0.340 0.000 1.199 41 F HN 0.416 nan 8.300 nan 0.000 0.473 42 Y N -0.440 120.116 120.300 0.427 0.000 2.446 42 Y HA 0.452 5.001 4.550 -0.002 0.000 0.345 42 Y C -0.014 175.987 175.900 0.167 0.000 0.984 42 Y CA -2.106 56.083 58.100 0.147 0.000 1.058 42 Y CB 1.434 39.774 38.460 -0.200 0.000 1.220 42 Y HN 0.397 nan 8.280 nan 0.000 0.455 43 S N 3.719 119.647 115.700 0.381 0.000 2.549 43 S HA 0.413 4.882 4.470 -0.002 0.000 0.283 43 S C -0.057 174.594 174.600 0.085 0.000 1.320 43 S CA -0.596 57.758 58.200 0.257 0.000 1.058 43 S CB 0.141 63.495 63.200 0.257 0.000 0.882 43 S HN 0.470 nan 8.310 nan 0.000 0.498 44 R N 2.415 122.932 120.500 0.028 0.000 2.561 44 R HA 0.426 4.765 4.340 -0.002 0.000 0.297 44 R C -2.946 173.336 176.300 -0.031 0.000 0.969 44 R CA -2.098 53.984 56.100 -0.030 0.000 0.879 44 R CB 1.579 31.837 30.300 -0.071 0.000 1.178 44 R HN 0.358 nan 8.270 nan 0.000 0.445 45 P HA 0.080 nan 4.420 nan 0.000 0.277 45 P C -0.635 176.646 177.300 -0.031 0.000 1.276 45 P CA -0.441 62.649 63.100 -0.017 0.000 0.788 45 P CB 0.557 32.255 31.700 -0.004 0.000 1.114 46 N N 0.839 119.529 118.700 -0.018 0.000 2.700 46 N HA 0.089 4.828 4.740 -0.002 0.000 0.242 46 N C -0.526 174.963 175.510 -0.035 0.000 1.541 46 N CA -0.041 52.999 53.050 -0.017 0.000 0.764 46 N CB -0.471 38.016 38.487 -0.000 0.000 1.319 46 N HN 0.153 nan 8.380 nan 0.000 0.518 47 N N 0.094 118.746 118.700 -0.079 0.000 2.336 47 N HA 0.040 4.779 4.740 -0.002 0.000 0.189 47 N C -0.452 174.717 175.510 -0.568 0.000 1.113 47 N CA 0.480 53.346 53.050 -0.305 0.000 0.858 47 N CB 0.250 38.499 38.487 -0.396 0.000 0.970 47 N HN 0.497 nan 8.380 nan 0.000 0.471 48 H N -0.346 118.727 119.070 0.006 0.000 2.790 48 H HA 0.209 4.764 4.556 -0.002 0.000 0.232 48 H C -0.858 174.501 175.328 0.051 0.000 1.313 48 H CA -0.624 55.442 56.048 0.029 0.000 1.011 48 H CB 0.111 29.882 29.762 0.014 0.000 2.105 48 H HN -0.153 nan 8.280 nan 0.000 0.580 49 D N 1.978 122.452 120.400 0.124 0.000 2.689 49 D HA -0.172 4.466 4.640 -0.002 0.000 0.237 49 D C -0.031 176.398 176.300 0.215 0.000 1.148 49 D CA 0.712 54.812 54.000 0.167 0.000 0.656 49 D CB -0.961 39.954 40.800 0.192 0.000 1.050 49 D HN 0.779 nan 8.370 nan 0.000 0.426 50 N N -1.165 117.540 118.700 0.009 0.000 2.214 50 N HA 0.200 4.939 4.740 -0.002 0.000 0.214 50 N C 1.610 176.827 175.510 -0.488 0.000 1.132 50 N CA 0.303 53.124 53.050 -0.383 0.000 0.856 50 N CB 0.342 38.586 38.487 -0.404 0.000 1.020 50 N HN 0.207 nan 8.380 nan 0.000 0.509 51 A N 1.912 124.637 122.820 -0.157 0.000 1.997 51 A HA -0.179 4.139 4.320 -0.002 0.000 0.221 51 A C 1.903 179.347 177.584 -0.232 0.000 1.172 51 A CA 1.410 53.339 52.037 -0.180 0.000 0.645 51 A CB -1.181 17.703 19.000 -0.194 0.000 0.813 51 A HN 0.711 nan 8.150 nan 0.000 0.454 52 W N -0.910 120.286 121.300 -0.173 0.000 2.388 52 W HA -0.038 4.621 4.660 -0.002 0.000 0.294 52 W C 1.486 177.887 176.519 -0.197 0.000 1.212 52 W CA 1.012 58.252 57.345 -0.175 0.000 1.271 52 W CB -1.252 28.129 29.460 -0.132 0.000 1.126 52 W HN 0.296 nan 8.180 nan 0.000 0.535 53 L N 2.801 123.326 121.223 -1.163 0.000 2.023 53 L HA -0.129 4.210 4.340 -0.002 0.000 0.205 53 L C 2.365 178.845 176.870 -0.650 0.000 1.073 53 L CA 2.119 56.287 54.840 -1.119 0.000 0.745 53 L CB -1.251 39.904 42.059 -1.508 0.000 0.900 53 L HN -0.184 nan 8.230 nan 0.000 0.435 54 N N 0.587 118.969 118.700 -0.530 0.000 2.060 54 N HA -0.253 4.486 4.740 -0.002 0.000 0.195 54 N C 1.855 177.183 175.510 -0.302 0.000 1.028 54 N CA 1.819 54.665 53.050 -0.340 0.000 0.861 54 N CB -0.730 37.608 38.487 -0.249 0.000 1.029 54 N HN 0.531 nan 8.380 nan 0.000 0.428 55 A N 1.474 124.128 122.820 -0.276 0.000 1.917 55 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 55 A C 2.377 179.761 177.584 -0.333 0.000 1.182 55 A CA 1.195 53.103 52.037 -0.214 0.000 0.633 55 A CB -0.713 18.205 19.000 -0.137 0.000 0.819 55 A HN 0.267 nan 8.150 nan 0.000 0.448 56 I N -0.604 119.716 120.570 -0.418 0.000 2.202 56 I HA -0.232 3.937 4.170 -0.002 0.000 0.242 56 I C 2.398 178.015 176.117 -0.832 0.000 1.091 56 I CA 0.973 61.870 61.300 -0.672 0.000 1.368 56 I CB -0.457 37.143 38.000 -0.665 0.000 1.058 56 I HN 0.300 nan 8.210 nan 0.000 0.410 57 L N 0.278 121.173 121.223 -0.546 0.000 1.990 57 L HA -0.284 4.055 4.340 -0.002 0.000 0.213 57 L C 2.868 179.559 176.870 -0.298 0.000 1.072 57 L CA 1.505 56.172 54.840 -0.288 0.000 0.755 57 L CB -0.853 41.153 42.059 -0.088 0.000 0.889 57 L HN 0.339 nan 8.230 nan 0.000 0.432 58 Q N -0.388 119.219 119.800 -0.322 0.000 2.096 58 Q HA -0.226 4.112 4.340 -0.002 0.000 0.204 58 Q C 2.263 177.777 176.000 -0.809 0.000 0.982 58 Q CA 1.450 56.977 55.803 -0.459 0.000 0.850 58 Q CB -0.677 27.714 28.738 -0.578 0.000 0.901 58 Q HN 0.391 nan 8.270 nan 0.000 0.422 59 L N 0.248 120.958 121.223 -0.855 0.000 2.046 59 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 59 L C 2.038 178.883 176.870 -0.041 0.000 1.077 59 L CA 1.603 56.127 54.840 -0.525 0.000 0.747 59 L CB -0.718 41.176 42.059 -0.275 0.000 0.896 59 L HN -0.041 nan 8.230 nan 0.000 0.432 60 F N 0.301 120.153 119.950 -0.163 0.000 2.026 60 F HA -0.194 4.332 4.527 -0.002 0.000 0.296 60 F C 2.822 178.545 175.800 -0.127 0.000 1.133 60 F CA 1.648 59.593 58.000 -0.093 0.000 1.188 60 F CB -1.391 37.562 39.000 -0.079 0.000 0.968 60 F HN 0.136 nan 8.300 nan 0.000 0.476 61 R N -0.178 120.261 120.500 -0.102 0.000 2.159 61 R HA -0.291 4.048 4.340 -0.002 0.000 0.252 61 R C 2.138 178.402 176.300 -0.059 0.000 1.144 61 R CA 1.890 57.808 56.100 -0.304 0.000 0.961 61 R CB -1.673 28.280 30.300 -0.579 0.000 0.877 61 R HN 0.356 nan 8.270 nan 0.000 0.444 62 Y N 0.212 120.533 120.300 0.035 0.000 2.014 62 Y HA -0.252 4.297 4.550 -0.002 0.000 0.270 62 Y C 2.136 178.126 175.900 0.151 0.000 1.145 62 Y CA 2.602 60.834 58.100 0.221 0.000 1.106 62 Y CB -0.540 38.129 38.460 0.349 0.000 0.968 62 Y HN 0.047 nan 8.280 nan 0.000 0.484 63 V N -1.364 118.742 119.914 0.319 0.000 3.444 63 V HA 0.010 4.128 4.120 -0.002 0.000 0.271 63 V C 0.129 176.274 176.094 0.084 0.000 1.188 63 V CA 1.133 63.552 62.300 0.198 0.000 1.168 63 V CB -1.010 30.960 31.823 0.245 0.000 0.810 63 V HN 0.578 nan 8.190 nan 0.000 0.500 64 E N 0.011 120.232 120.200 0.035 0.000 2.267 64 E HA -0.188 4.161 4.350 -0.002 0.000 0.229 64 E C -0.094 176.492 176.600 -0.023 0.000 1.193 64 E CA 0.804 57.190 56.400 -0.024 0.000 0.695 64 E CB -1.171 28.509 29.700 -0.033 0.000 1.219 64 E HN 0.827 nan 8.360 nan 0.000 0.391 65 E N 0.916 121.084 120.200 -0.053 0.000 2.134 65 E HA 0.285 4.633 4.350 -0.002 0.000 0.278 65 E C -1.968 174.542 176.600 -0.151 0.000 0.959 65 E CA -2.449 53.846 56.400 -0.175 0.000 0.783 65 E CB 1.159 30.529 29.700 -0.550 0.000 1.095 65 E HN -0.114 nan 8.360 nan 0.000 0.399 66 P HA -0.018 nan 4.420 nan 0.000 0.217 66 P C 0.965 178.277 177.300 0.019 0.000 1.151 66 P CA 0.325 63.406 63.100 -0.032 0.000 0.828 66 P CB -0.056 31.614 31.700 -0.051 0.000 0.788 67 F N 0.052 119.897 119.950 -0.175 0.000 2.296 67 F HA -0.331 4.195 4.527 -0.002 0.000 0.283 67 F C 1.642 177.398 175.800 -0.073 0.000 1.155 67 F CA 1.973 59.868 58.000 -0.175 0.000 1.376 67 F CB -1.168 37.622 39.000 -0.350 0.000 0.876 67 F HN -0.173 nan 8.300 nan 0.000 0.536 68 F N 1.079 121.181 119.950 0.254 0.000 2.773 68 F HA 0.075 4.601 4.527 -0.002 0.000 0.304 68 F C 1.855 177.540 175.800 -0.191 0.000 1.129 68 F CA 0.574 58.530 58.000 -0.072 0.000 1.378 68 F CB -0.842 38.237 39.000 0.133 0.000 1.095 68 F HN 0.220 nan 8.300 nan 0.000 0.565 69 D N -0.110 120.374 120.400 0.141 0.000 2.190 69 D HA -0.301 4.338 4.640 -0.002 0.000 0.200 69 D C 1.929 178.340 176.300 0.184 0.000 0.992 69 D CA 1.326 55.428 54.000 0.169 0.000 0.854 69 D CB -1.343 39.538 40.800 0.135 0.000 0.936 69 D HN 0.570 nan 8.370 nan 0.000 0.462 70 W N 0.804 122.178 121.300 0.124 0.000 2.632 70 W HA 0.047 4.706 4.660 -0.002 0.000 0.248 70 W C 0.636 177.239 176.519 0.140 0.000 1.259 70 W CA 0.353 57.752 57.345 0.090 0.000 1.288 70 W CB -0.713 28.755 29.460 0.014 0.000 1.136 70 W HN -0.044 nan 8.180 nan 0.000 0.640 71 V N -0.068 119.692 119.914 -0.257 0.000 2.690 71 V HA -0.150 3.968 4.120 -0.002 0.000 0.240 71 V C 2.090 178.177 176.094 -0.013 0.000 1.078 71 V CA 0.879 63.030 62.300 -0.249 0.000 1.102 71 V CB -1.292 30.269 31.823 -0.437 0.000 0.800 71 V HN -0.047 nan 8.190 nan 0.000 0.479 72 Y N 1.918 122.185 120.300 -0.054 0.000 2.193 72 Y HA -0.237 4.311 4.550 -0.002 0.000 0.285 72 Y C 2.288 178.259 175.900 0.119 0.000 1.166 72 Y CA 2.037 60.164 58.100 0.045 0.000 1.181 72 Y CB 0.025 38.532 38.460 0.079 0.000 0.976 72 Y HN 0.235 nan 8.280 nan 0.000 0.520 73 S N -1.114 114.700 115.700 0.190 0.000 2.582 73 S HA 0.118 4.587 4.470 -0.002 0.000 0.234 73 S C 0.313 174.933 174.600 0.032 0.000 0.961 73 S CA 0.069 58.337 58.200 0.113 0.000 0.953 73 S CB 0.007 63.320 63.200 0.188 0.000 0.800 73 S HN 0.267 nan 8.310 nan 0.000 0.471 74 S N 2.294 118.008 115.700 0.024 0.000 2.554 74 S HA 0.396 4.865 4.470 -0.002 0.000 0.278 74 S C -2.356 172.226 174.600 -0.030 0.000 1.242 74 S CA -1.433 56.780 58.200 0.021 0.000 1.051 74 S CB 0.890 64.131 63.200 0.068 0.000 0.986 74 S HN -0.001 nan 8.310 nan 0.000 0.502 75 P HA 0.240 nan 4.420 nan 0.000 0.255 75 P C -0.673 176.614 177.300 -0.022 0.000 1.301 75 P CA 0.232 63.306 63.100 -0.043 0.000 0.817 75 P CB 0.043 31.722 31.700 -0.035 0.000 1.259 76 E N -0.027 120.170 120.200 -0.006 0.000 2.277 76 E HA 0.255 4.604 4.350 -0.002 0.000 0.266 76 E C -0.618 175.983 176.600 0.000 0.000 0.901 76 E CA -0.990 55.415 56.400 0.009 0.000 0.782 76 E CB 1.083 30.803 29.700 0.033 0.000 1.228 76 E HN -0.196 nan 8.360 nan 0.000 0.424 77 N N 2.772 121.474 118.700 0.004 0.000 2.602 77 N HA 0.108 4.847 4.740 -0.002 0.000 0.238 77 N C -0.274 175.232 175.510 -0.006 0.000 1.084 77 N CA -0.053 52.992 53.050 -0.008 0.000 0.952 77 N CB 0.189 38.684 38.487 0.014 0.000 1.244 77 N HN 0.489 nan 8.380 nan 0.000 0.512 78 L N 2.383 123.594 121.223 -0.019 0.000 2.688 78 L HA 0.103 4.442 4.340 -0.002 0.000 0.234 78 L C 1.691 178.529 176.870 -0.053 0.000 1.192 78 L CA -0.138 54.707 54.840 0.007 0.000 0.984 78 L CB -0.420 41.679 42.059 0.068 0.000 1.232 78 L HN 0.360 nan 8.230 nan 0.000 0.465 79 T N 0.890 115.380 114.554 -0.105 0.000 2.505 79 T HA -0.292 4.057 4.350 -0.002 0.000 0.259 79 T C 1.899 176.507 174.700 -0.153 0.000 1.158 79 T CA 1.762 63.759 62.100 -0.171 0.000 1.190 79 T CB -0.374 68.400 68.868 -0.156 0.000 0.864 79 T HN 0.309 nan 8.240 nan 0.000 0.413 80 L N 0.628 121.735 121.223 -0.192 0.000 2.197 80 L HA -0.208 4.131 4.340 -0.002 0.000 0.215 80 L C 2.685 179.570 176.870 0.024 0.000 1.095 80 L CA 1.227 55.989 54.840 -0.130 0.000 0.764 80 L CB -0.646 41.319 42.059 -0.156 0.000 0.897 80 L HN 0.250 nan 8.230 nan 0.000 0.436 81 E N 0.205 120.445 120.200 0.067 0.000 2.006 81 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 81 E C 2.349 179.108 176.600 0.266 0.000 0.993 81 E CA 1.414 57.931 56.400 0.196 0.000 0.808 81 E CB -0.543 29.333 29.700 0.293 0.000 0.764 81 E HN 0.380 nan 8.360 nan 0.000 0.449 82 A N 0.875 123.827 122.820 0.220 0.000 1.927 82 A HA -0.254 4.064 4.320 -0.002 0.000 0.220 82 A C 2.310 180.080 177.584 0.309 0.000 1.185 82 A CA 1.702 53.942 52.037 0.338 0.000 0.639 82 A CB -0.969 18.007 19.000 -0.040 0.000 0.820 82 A HN 0.242 nan 8.150 nan 0.000 0.451 83 I N -0.681 119.969 120.570 0.133 0.000 2.069 83 I HA -0.349 3.820 4.170 -0.002 0.000 0.237 83 I C 2.557 178.824 176.117 0.251 0.000 1.053 83 I CA 2.144 63.546 61.300 0.170 0.000 1.311 83 I CB -0.425 37.568 38.000 -0.012 0.000 1.030 83 I HN 0.321 nan 8.210 nan 0.000 0.398 84 K N 0.251 120.790 120.400 0.232 0.000 2.059 84 K HA -0.319 3.999 4.320 -0.002 0.000 0.212 84 K C 2.140 178.885 176.600 0.243 0.000 1.050 84 K CA 2.019 58.452 56.287 0.244 0.000 0.927 84 K CB -0.358 32.268 32.500 0.210 0.000 0.714 84 K HN 0.370 nan 8.250 nan 0.000 0.447 85 Q N 1.016 120.986 119.800 0.284 0.000 2.061 85 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 85 Q C 2.126 178.304 176.000 0.297 0.000 0.984 85 Q CA 1.539 57.512 55.803 0.284 0.000 0.846 85 Q CB -0.113 28.840 28.738 0.359 0.000 0.902 85 Q HN 0.319 nan 8.270 nan 0.000 0.421 86 L N 0.410 121.859 121.223 0.376 0.000 2.079 86 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 86 L C 2.427 179.447 176.870 0.249 0.000 1.081 86 L CA 1.424 56.479 54.840 0.359 0.000 0.752 86 L CB -0.388 41.944 42.059 0.456 0.000 0.896 86 L HN 0.324 nan 8.230 nan 0.000 0.433 87 E N -0.137 120.202 120.200 0.232 0.000 2.077 87 E HA -0.212 4.136 4.350 -0.002 0.000 0.193 87 E C 1.751 178.440 176.600 0.149 0.000 0.989 87 E CA 1.269 57.774 56.400 0.176 0.000 0.800 87 E CB -0.010 29.805 29.700 0.193 0.000 0.746 87 E HN 0.496 nan 8.360 nan 0.000 0.452 88 D N 0.732 121.228 120.400 0.159 0.000 2.084 88 D HA -0.141 4.498 4.640 -0.002 0.000 0.194 88 D C 2.151 178.528 176.300 0.129 0.000 0.990 88 D CA 0.936 55.014 54.000 0.130 0.000 0.826 88 D CB -0.265 40.611 40.800 0.127 0.000 0.971 88 D HN 0.150 nan 8.370 nan 0.000 0.453 89 L N 0.475 121.794 121.223 0.159 0.000 2.141 89 L HA -0.108 4.231 4.340 -0.002 0.000 0.209 89 L C 2.480 179.444 176.870 0.156 0.000 1.094 89 L CA 1.526 56.465 54.840 0.165 0.000 0.763 89 L CB -0.362 41.816 42.059 0.199 0.000 0.908 89 L HN 0.178 nan 8.230 nan 0.000 0.437 90 T N -4.699 109.943 114.554 0.146 0.000 2.990 90 T HA 0.224 4.573 4.350 -0.002 0.000 0.249 90 T C 1.288 176.046 174.700 0.097 0.000 1.039 90 T CA 0.411 62.586 62.100 0.125 0.000 1.036 90 T CB 0.541 69.482 68.868 0.121 0.000 0.994 90 T HN 0.332 nan 8.240 nan 0.000 0.489 91 G N 1.799 110.655 108.800 0.093 0.000 2.353 91 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.294 91 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.294 91 G C -0.396 174.535 174.900 0.053 0.000 1.077 91 G CA 0.239 45.381 45.100 0.071 0.000 1.098 91 G HN 0.724 nan 8.290 nan 0.000 0.511 92 L N -0.883 120.370 121.223 0.050 0.000 2.422 92 L HA 0.500 4.839 4.340 -0.002 0.000 0.264 92 L C 0.280 177.159 176.870 0.014 0.000 0.984 92 L CA -1.092 53.755 54.840 0.011 0.000 0.819 92 L CB 1.977 44.021 42.059 -0.024 0.000 1.330 92 L HN 0.178 nan 8.230 nan 0.000 0.410 93 E N 3.556 123.754 120.200 -0.003 0.000 2.265 93 E HA 0.226 4.575 4.350 -0.002 0.000 0.272 93 E C -0.525 176.063 176.600 -0.020 0.000 1.067 93 E CA 0.054 56.470 56.400 0.026 0.000 0.900 93 E CB 0.725 30.435 29.700 0.016 0.000 1.017 93 E HN 0.404 nan 8.360 nan 0.000 0.431 94 L N 3.056 124.313 121.223 0.057 0.000 3.186 94 L HA 0.250 4.588 4.340 -0.002 0.000 0.292 94 L C 0.263 177.170 176.870 0.063 0.000 1.303 94 L CA -0.187 54.628 54.840 -0.042 0.000 0.940 94 L CB -0.098 41.930 42.059 -0.051 0.000 1.358 94 L HN 0.544 nan 8.230 nan 0.000 0.581 95 H N 0.045 119.167 119.070 0.087 0.000 2.652 95 H HA 0.263 4.818 4.556 -0.002 0.000 0.274 95 H C -0.091 175.320 175.328 0.140 0.000 1.021 95 H CA 0.265 56.395 56.048 0.138 0.000 1.187 95 H CB 0.762 30.585 29.762 0.102 0.000 1.505 95 H HN 0.307 nan 8.280 nan 0.000 0.530 96 E N 0.244 120.533 120.200 0.148 0.000 3.284 96 E HA 0.380 4.728 4.350 -0.002 0.000 0.277 96 E C -0.148 176.479 176.600 0.045 0.000 1.218 96 E CA -0.109 56.360 56.400 0.115 0.000 0.925 96 E CB 1.146 30.899 29.700 0.089 0.000 1.409 96 E HN 0.450 nan 8.360 nan 0.000 0.388 97 G N 0.433 109.288 108.800 0.091 0.000 2.728 97 G HA2 0.175 4.134 3.960 -0.002 0.000 0.294 97 G HA3 0.175 4.134 3.960 -0.002 0.000 0.294 97 G C -0.089 174.374 174.900 -0.729 0.000 1.342 97 G CA -0.586 44.457 45.100 -0.096 0.000 0.866 97 G HN 0.769 nan 8.290 nan 0.000 0.534 98 G N -0.852 107.409 108.800 -0.898 0.000 2.433 98 G HA2 0.719 4.678 3.960 -0.002 0.000 0.306 98 G HA3 0.719 4.678 3.960 -0.002 0.000 0.306 98 G C -3.019 171.549 174.900 -0.555 0.000 1.627 98 G CA 0.275 44.784 45.100 -0.986 0.000 0.893 98 G HN 0.948 nan 8.290 nan 0.000 0.648 99 P HA 0.184 nan 4.420 nan 0.000 0.263 99 P C -1.762 175.474 177.300 -0.105 0.000 1.247 99 P CA -1.022 61.981 63.100 -0.161 0.000 0.876 99 P CB 1.569 33.195 31.700 -0.124 0.000 0.928 100 P HA -0.178 nan 4.420 nan 0.000 0.220 100 P C 1.332 178.644 177.300 0.019 0.000 1.148 100 P CA 1.121 64.257 63.100 0.059 0.000 0.803 100 P CB 0.012 31.751 31.700 0.065 0.000 0.782 101 A N 0.795 123.610 122.820 -0.008 0.000 1.865 101 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 101 A C 2.468 180.086 177.584 0.057 0.000 1.191 101 A CA 1.683 53.722 52.037 0.005 0.000 0.623 101 A CB -1.555 17.428 19.000 -0.028 0.000 0.826 101 A HN 0.134 nan 8.150 nan 0.000 0.444 102 L N -0.671 120.572 121.223 0.033 0.000 2.005 102 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 102 L C 2.488 179.435 176.870 0.128 0.000 1.072 102 L CA 1.077 55.968 54.840 0.085 0.000 0.744 102 L CB -0.918 41.153 42.059 0.020 0.000 0.895 102 L HN 0.213 nan 8.230 nan 0.000 0.433 103 V N 0.478 120.433 119.914 0.069 0.000 2.370 103 V HA -0.337 3.782 4.120 -0.002 0.000 0.252 103 V C 2.369 178.532 176.094 0.115 0.000 1.068 103 V CA 1.947 64.306 62.300 0.098 0.000 1.061 103 V CB -0.371 31.533 31.823 0.136 0.000 0.656 103 V HN 0.333 nan 8.190 nan 0.000 0.455 104 I N -1.319 119.320 120.570 0.115 0.000 2.193 104 I HA -0.239 3.930 4.170 -0.002 0.000 0.240 104 I C 2.384 178.572 176.117 0.118 0.000 1.084 104 I CA 1.833 63.196 61.300 0.105 0.000 1.365 104 I CB -0.460 37.599 38.000 0.098 0.000 1.064 104 I HN 0.535 nan 8.210 nan 0.000 0.410 105 W N 2.580 123.883 121.300 0.005 0.000 2.364 105 W HA -0.226 4.433 4.660 -0.002 0.000 0.281 105 W C 1.594 178.135 176.519 0.037 0.000 1.219 105 W CA 1.384 58.738 57.345 0.014 0.000 1.220 105 W CB -0.362 29.105 29.460 0.012 0.000 1.127 105 W HN 0.225 nan 8.180 nan 0.000 0.556 106 N N 0.890 119.689 118.700 0.166 0.000 2.467 106 N HA -0.035 4.704 4.740 -0.002 0.000 0.184 106 N C 1.277 176.825 175.510 0.064 0.000 1.106 106 N CA 1.434 54.558 53.050 0.123 0.000 0.892 106 N CB -0.328 38.262 38.487 0.171 0.000 0.969 106 N HN 0.503 nan 8.380 nan 0.000 0.454 107 I N -2.528 117.985 120.570 -0.094 0.000 3.966 107 I HA 0.239 4.408 4.170 -0.002 0.000 0.324 107 I C 1.147 176.962 176.117 -0.503 0.000 1.517 107 I CA -0.358 60.741 61.300 -0.336 0.000 1.117 107 I CB 0.296 38.113 38.000 -0.305 0.000 1.190 107 I HN -0.159 nan 8.210 nan 0.000 0.466 108 K N 1.483 121.676 120.400 -0.345 0.000 2.209 108 K HA -0.190 4.129 4.320 -0.002 0.000 0.204 108 K C 1.706 178.151 176.600 -0.258 0.000 1.048 108 K CA 1.861 57.972 56.287 -0.294 0.000 0.940 108 K CB -0.759 31.550 32.500 -0.319 0.000 0.729 108 K HN 0.652 nan 8.250 nan 0.000 0.451 109 H N 0.699 119.682 119.070 -0.145 0.000 2.555 109 H HA 0.087 4.642 4.556 -0.002 0.000 0.269 109 H C 1.341 176.652 175.328 -0.028 0.000 0.988 109 H CA 0.458 56.451 56.048 -0.090 0.000 1.178 109 H CB -0.086 29.627 29.762 -0.081 0.000 1.373 109 H HN 0.253 nan 8.280 nan 0.000 0.588 110 L N 0.776 121.760 121.223 -0.398 0.000 2.766 110 L HA 0.310 4.649 4.340 -0.002 0.000 0.242 110 L C 0.244 177.134 176.870 0.033 0.000 1.136 110 L CA -0.005 54.776 54.840 -0.098 0.000 0.933 110 L CB 0.483 42.539 42.059 -0.005 0.000 1.241 110 L HN 0.042 nan 8.230 nan 0.000 0.522 111 L N -0.934 120.218 121.223 -0.118 0.000 2.334 111 L HA 0.257 4.596 4.340 -0.002 0.000 0.275 111 L C 1.144 177.984 176.870 -0.049 0.000 1.036 111 L CA -0.495 54.282 54.840 -0.105 0.000 0.807 111 L CB 1.623 43.542 42.059 -0.233 0.000 1.231 111 L HN 0.016 nan 8.230 nan 0.000 0.438 112 H N 0.449 119.462 119.070 -0.096 0.000 2.482 112 H HA 0.060 4.615 4.556 -0.002 0.000 0.286 112 H C 0.307 175.591 175.328 -0.073 0.000 1.017 112 H CA 0.496 56.502 56.048 -0.071 0.000 1.322 112 H CB 0.475 30.199 29.762 -0.064 0.000 1.426 112 H HN 0.548 nan 8.280 nan 0.000 0.546 113 T N 0.956 115.395 114.554 -0.190 0.000 2.869 113 T HA 0.378 4.727 4.350 -0.002 0.000 0.295 113 T C 0.525 175.120 174.700 -0.175 0.000 0.987 113 T CA 0.027 62.014 62.100 -0.189 0.000 1.109 113 T CB 1.170 70.002 68.868 -0.060 0.000 0.932 113 T HN 0.543 nan 8.240 nan 0.000 0.518 114 G N 2.723 111.425 108.800 -0.163 0.000 2.403 114 G HA2 0.505 4.464 3.960 -0.002 0.000 0.259 114 G HA3 0.505 4.464 3.960 -0.002 0.000 0.259 114 G C -0.468 174.380 174.900 -0.087 0.000 1.244 114 G CA -0.512 44.512 45.100 -0.127 0.000 0.849 114 G HN 0.580 nan 8.290 nan 0.000 0.532 115 I N 1.386 121.899 120.570 -0.095 0.000 2.493 115 I HA 0.715 4.883 4.170 -0.002 0.000 0.298 115 I C 0.758 176.881 176.117 0.010 0.000 0.998 115 I CA -0.516 60.755 61.300 -0.049 0.000 1.137 115 I CB 1.117 39.070 38.000 -0.078 0.000 1.310 115 I HN 0.671 nan 8.210 nan 0.000 0.445 116 G N 3.525 112.393 108.800 0.113 0.000 2.896 116 G HA2 0.753 4.712 3.960 -0.002 0.000 0.247 116 G HA3 0.753 4.712 3.960 -0.002 0.000 0.247 116 G C -0.991 174.063 174.900 0.258 0.000 1.187 116 G CA -0.023 45.204 45.100 0.213 0.000 0.837 116 G HN 0.683 nan 8.290 nan 0.000 0.559 117 T N -3.796 110.863 114.554 0.175 0.000 2.843 117 T HA 0.604 4.953 4.350 -0.002 0.000 0.302 117 T C 1.249 176.063 174.700 0.190 0.000 1.232 117 T CA 0.694 62.892 62.100 0.163 0.000 1.009 117 T CB 1.385 70.347 68.868 0.156 0.000 1.254 117 T HN 1.540 nan 8.240 nan 0.000 0.504 118 A N 0.788 123.783 122.820 0.292 0.000 2.084 118 A HA 0.039 4.358 4.320 -0.002 0.000 0.221 118 A C 2.150 179.877 177.584 0.238 0.000 1.161 118 A CA 1.970 54.224 52.037 0.361 0.000 0.653 118 A CB -1.155 18.049 19.000 0.341 0.000 0.802 118 A HN 0.811 nan 8.150 nan 0.000 0.457 119 S N -1.285 114.540 115.700 0.209 0.000 2.517 119 S HA 0.161 4.630 4.470 -0.002 0.000 0.214 119 S C 0.632 175.256 174.600 0.041 0.000 0.991 119 S CA 0.022 58.294 58.200 0.119 0.000 0.906 119 S CB 0.184 63.474 63.200 0.151 0.000 0.789 119 S HN 0.639 nan 8.310 nan 0.000 0.513 120 R N 0.977 121.528 120.500 0.085 0.000 2.734 120 R HA 0.255 4.594 4.340 -0.002 0.000 0.242 120 R C -3.204 173.143 176.300 0.078 0.000 1.617 120 R CA -1.285 54.851 56.100 0.059 0.000 1.572 120 R CB 0.665 31.000 30.300 0.059 0.000 1.477 120 R HN 0.110 nan 8.270 nan 0.000 0.707 121 P HA -0.093 nan 4.420 nan 0.000 0.272 121 P C 0.013 177.325 177.300 0.020 0.000 1.225 121 P CA 0.260 63.387 63.100 0.046 0.000 0.800 121 P CB 0.672 32.412 31.700 0.067 0.000 0.894 122 S N -1.691 113.997 115.700 -0.020 0.000 2.755 122 S HA 0.170 4.639 4.470 -0.002 0.000 0.286 122 S C 0.836 175.409 174.600 -0.046 0.000 1.207 122 S CA -0.426 57.761 58.200 -0.023 0.000 0.892 122 S CB 0.291 63.477 63.200 -0.024 0.000 1.240 122 S HN 0.467 nan 8.310 nan 0.000 0.525 123 E N 0.143 120.321 120.200 -0.037 0.000 2.007 123 E HA 0.000 4.349 4.350 -0.002 0.000 0.194 123 E C 0.021 176.580 176.600 -0.069 0.000 0.999 123 E CA 1.509 57.896 56.400 -0.021 0.000 0.811 123 E CB -0.087 29.613 29.700 0.001 0.000 0.762 123 E HN 0.358 nan 8.360 nan 0.000 0.450 124 V N 0.691 120.558 119.914 -0.078 0.000 2.439 124 V HA 0.187 4.306 4.120 -0.002 0.000 0.282 124 V C -0.238 175.720 176.094 -0.227 0.000 1.039 124 V CA -0.716 61.504 62.300 -0.134 0.000 0.913 124 V CB 1.286 33.094 31.823 -0.026 0.000 0.983 124 V HN 0.421 nan 8.190 nan 0.000 0.460 125 C N 4.290 123.286 119.300 -0.507 0.000 2.529 125 C HA 0.732 5.190 4.460 -0.002 0.000 0.329 125 C C 0.036 174.827 174.990 -0.331 0.000 1.194 125 C CA -0.652 58.018 59.018 -0.579 0.000 1.779 125 C CB 1.802 28.822 27.740 -1.201 0.000 2.322 125 C HN 0.622 nan 8.230 nan 0.000 0.500 126 V N 3.303 123.205 119.914 -0.019 0.000 2.495 126 V HA 0.371 4.490 4.120 -0.002 0.000 0.298 126 V C -0.113 176.083 176.094 0.170 0.000 1.031 126 V CA -0.354 62.004 62.300 0.096 0.000 0.871 126 V CB 2.014 33.898 31.823 0.101 0.000 0.988 126 V HN 0.819 nan 8.190 nan 0.000 0.432 127 V N 2.752 122.764 119.914 0.163 0.000 2.694 127 V HA 0.217 4.336 4.120 -0.002 0.000 0.306 127 V C 0.513 176.621 176.094 0.024 0.000 1.054 127 V CA 0.234 62.598 62.300 0.108 0.000 1.161 127 V CB 0.486 32.316 31.823 0.011 0.000 0.916 127 V HN 1.024 nan 8.190 nan 0.000 0.490 128 D N 1.137 121.560 120.400 0.039 0.000 2.650 128 D HA 0.375 5.014 4.640 -0.002 0.000 0.265 128 D C 1.073 177.345 176.300 -0.047 0.000 1.339 128 D CA 0.109 54.099 54.000 -0.017 0.000 0.816 128 D CB 0.315 41.156 40.800 0.068 0.000 1.091 128 D HN 1.408 nan 8.370 nan 0.000 0.483 129 G N -0.182 108.592 108.800 -0.043 0.000 2.195 129 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.246 129 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.246 129 G C 0.439 175.330 174.900 -0.016 0.000 0.984 129 G CA 0.167 45.230 45.100 -0.062 0.000 0.633 129 G HN 0.434 nan 8.290 nan 0.000 0.525 130 T N 2.929 117.506 114.554 0.039 0.000 2.870 130 T HA 0.384 4.733 4.350 -0.002 0.000 0.300 130 T C 0.162 174.874 174.700 0.021 0.000 0.989 130 T CA 0.023 62.164 62.100 0.068 0.000 1.139 130 T CB 0.730 69.674 68.868 0.126 0.000 0.920 130 T HN 0.305 nan 8.240 nan 0.000 0.537 131 D N 4.725 125.136 120.400 0.019 0.000 2.426 131 D HA 0.003 4.642 4.640 -0.002 0.000 0.261 131 D C 0.304 176.596 176.300 -0.013 0.000 1.245 131 D CA 0.215 54.214 54.000 -0.002 0.000 0.917 131 D CB 0.394 41.195 40.800 0.001 0.000 1.123 131 D HN 0.256 nan 8.370 nan 0.000 0.508 132 M N 1.651 121.233 119.600 -0.031 0.000 2.409 132 M HA 0.337 4.816 4.480 -0.002 0.000 0.329 132 M C -0.028 176.249 176.300 -0.039 0.000 1.180 132 M CA -0.624 54.653 55.300 -0.039 0.000 1.053 132 M CB 1.368 33.943 32.600 -0.041 0.000 1.586 132 M HN 0.359 nan 8.290 nan 0.000 0.461 133 C N 1.517 120.770 119.300 -0.080 0.000 2.802 133 C HA 0.453 4.912 4.460 -0.002 0.000 0.307 133 C C 2.011 176.788 174.990 -0.354 0.000 1.222 133 C CA -0.774 58.155 59.018 -0.149 0.000 1.580 133 C CB 1.659 29.332 27.740 -0.111 0.000 2.119 133 C HN 0.973 nan 8.230 nan 0.000 0.479 134 L N 1.727 122.720 121.223 -0.383 0.000 2.131 134 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 134 L C 2.516 179.108 176.870 -0.462 0.000 1.092 134 L CA 1.788 56.266 54.840 -0.603 0.000 0.759 134 L CB -0.335 41.486 42.059 -0.397 0.000 0.903 134 L HN 0.969 nan 8.230 nan 0.000 0.435 135 A N -0.727 121.967 122.820 -0.209 0.000 2.172 135 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 135 A C 1.682 179.295 177.584 0.048 0.000 1.154 135 A CA 1.514 53.528 52.037 -0.039 0.000 0.701 135 A CB -0.397 18.577 19.000 -0.044 0.000 0.789 135 A HN 0.328 nan 8.150 nan 0.000 0.465 136 D N -0.935 119.376 120.400 -0.148 0.000 2.178 136 D HA 0.102 4.741 4.640 -0.002 0.000 0.202 136 D C 0.538 176.985 176.300 0.246 0.000 0.974 136 D CA 1.297 55.327 54.000 0.050 0.000 0.841 136 D CB -0.021 40.779 40.800 0.000 0.000 0.953 136 D HN 0.604 nan 8.370 nan 0.000 0.478 137 F N -2.527 117.582 119.950 0.264 0.000 2.726 137 F HA 0.505 5.032 4.527 -0.001 0.000 0.324 137 F C 0.371 176.086 175.800 -0.142 0.000 1.140 137 F CA -1.153 56.777 58.000 -0.117 0.000 0.964 137 F CB 0.723 39.782 39.000 0.098 0.000 1.399 137 F HN -0.134 nan 8.300 nan 0.000 0.491 138 H N -0.969 118.053 119.070 -0.080 0.000 3.078 138 H HA 0.865 5.420 4.556 -0.002 0.000 0.263 138 H C -0.619 174.649 175.328 -0.100 0.000 1.177 138 H CA -0.361 55.560 56.048 -0.211 0.000 1.128 138 H CB 0.272 29.597 29.762 -0.728 0.000 1.623 138 H HN 0.949 nan 8.280 nan 0.000 0.592 139 A N -0.294 122.580 122.820 0.090 0.000 2.590 139 A HA 0.731 5.050 4.320 -0.002 0.000 0.294 139 A C -0.435 177.081 177.584 -0.113 0.000 1.046 139 A CA -0.291 51.676 52.037 -0.115 0.000 0.684 139 A CB 0.832 19.404 19.000 -0.713 0.000 1.279 139 A HN 0.991 nan 8.150 nan 0.000 0.415 140 G N -0.613 108.084 108.800 -0.173 0.000 2.322 140 G HA2 0.531 4.489 3.960 -0.002 0.000 0.295 140 G HA3 0.531 4.489 3.960 -0.002 0.000 0.295 140 G C -1.672 172.915 174.900 -0.522 0.000 1.369 140 G CA -0.534 44.312 45.100 -0.422 0.000 0.821 140 G HN 0.984 nan 8.290 nan 0.000 0.536 141 I N 0.915 121.127 120.570 -0.598 0.000 2.321 141 I HA 0.486 4.655 4.170 -0.002 0.000 0.291 141 I C -0.611 175.111 176.117 -0.659 0.000 0.998 141 I CA -0.362 60.703 61.300 -0.391 0.000 1.227 141 I CB 0.890 38.778 38.000 -0.187 0.000 1.368 141 I HN 0.247 nan 8.210 nan 0.000 0.466 142 F N 5.656 125.604 119.950 -0.003 0.000 2.572 142 F HA 0.513 5.039 4.527 -0.002 0.000 0.342 142 F C -0.220 175.591 175.800 0.018 0.000 1.064 142 F CA -1.077 56.946 58.000 0.039 0.000 1.008 142 F CB 1.104 40.225 39.000 0.201 0.000 1.303 142 F HN 0.189 nan 8.300 nan 0.000 0.492 143 L N 2.292 123.684 121.223 0.282 0.000 2.277 143 L HA 0.409 4.748 4.340 -0.002 0.000 0.284 143 L C -0.706 176.294 176.870 0.217 0.000 1.028 143 L CA -0.425 54.513 54.840 0.164 0.000 0.835 143 L CB 0.336 42.464 42.059 0.114 0.000 1.215 143 L HN 0.415 nan 8.230 nan 0.000 0.425 144 K N 4.217 124.706 120.400 0.148 0.000 2.227 144 K HA 0.580 4.899 4.320 -0.002 0.000 0.280 144 K C 0.825 177.523 176.600 0.164 0.000 1.041 144 K CA 0.358 56.750 56.287 0.175 0.000 0.905 144 K CB 1.039 33.568 32.500 0.047 0.000 1.068 144 K HN 0.899 nan 8.250 nan 0.000 0.470 145 G N 3.347 112.239 108.800 0.154 0.000 2.602 145 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.310 145 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.310 145 G C -0.544 174.409 174.900 0.088 0.000 1.183 145 G CA 0.095 45.256 45.100 0.102 0.000 0.979 145 G HN 0.590 nan 8.290 nan 0.000 0.545 146 Q N 0.580 120.428 119.800 0.080 0.000 2.284 146 Q HA 0.496 4.835 4.340 -0.002 0.000 0.269 146 Q C 0.241 176.287 176.000 0.076 0.000 1.026 146 Q CA 0.269 56.110 55.803 0.064 0.000 0.831 146 Q CB 2.174 30.936 28.738 0.040 0.000 1.322 146 Q HN 1.263 nan 8.270 nan 0.000 0.419 147 E N -0.145 120.096 120.200 0.068 0.000 2.971 147 E HA -0.328 4.021 4.350 -0.002 0.000 0.278 147 E C -1.216 175.463 176.600 0.132 0.000 1.009 147 E CA 1.275 57.718 56.400 0.072 0.000 0.862 147 E CB -1.421 28.312 29.700 0.055 0.000 1.436 147 E HN 0.675 nan 8.360 nan 0.000 0.434 148 H N -0.095 118.991 119.070 0.027 0.000 2.747 148 H HA 0.821 5.376 4.556 -0.002 0.000 0.371 148 H C -0.988 174.354 175.328 0.023 0.000 1.161 148 H CA 0.163 56.225 56.048 0.024 0.000 1.167 148 H CB 2.097 31.860 29.762 0.002 0.000 1.732 148 H HN 0.411 nan 8.280 nan 0.000 0.544 149 A N 3.227 125.593 122.820 -0.757 0.000 2.401 149 A HA 0.765 5.084 4.320 -0.002 0.000 0.310 149 A C -0.997 176.299 177.584 -0.480 0.000 1.075 149 A CA 0.028 51.813 52.037 -0.420 0.000 0.746 149 A CB 0.915 19.807 19.000 -0.181 0.000 1.277 149 A HN 0.951 nan 8.150 nan 0.000 0.425 150 V N -1.403 118.376 119.914 -0.225 0.000 3.181 150 V HA 0.909 5.027 4.120 -0.002 0.000 0.307 150 V C -1.143 174.965 176.094 0.022 0.000 1.310 150 V CA -0.888 61.315 62.300 -0.162 0.000 1.067 150 V CB 1.512 33.171 31.823 -0.273 0.000 1.081 150 V HN 1.370 nan 8.190 nan 0.000 0.453 151 F N 0.700 120.569 119.950 -0.135 0.000 2.532 151 F HA 0.969 5.495 4.527 -0.001 0.000 0.321 151 F C -0.144 175.695 175.800 0.063 0.000 1.089 151 F CA -0.153 57.824 58.000 -0.040 0.000 0.926 151 F CB 1.652 40.568 39.000 -0.139 0.000 1.168 151 F HN 1.189 nan 8.300 nan 0.000 0.459 152 A N 3.425 125.897 122.820 -0.581 0.000 2.549 152 A HA 0.825 5.144 4.320 -0.002 0.000 0.297 152 A C -1.354 175.992 177.584 -0.397 0.000 1.061 152 A CA -0.197 51.685 52.037 -0.259 0.000 0.690 152 A CB 0.754 19.951 19.000 0.327 0.000 1.287 152 A HN 1.590 nan 8.150 nan 0.000 0.402 153 C N -0.629 118.531 119.300 -0.233 0.000 3.288 153 C HA 0.797 5.256 4.460 -0.002 0.000 0.318 153 C C -0.600 174.065 174.990 -0.541 0.000 1.356 153 C CA -0.795 57.995 59.018 -0.380 0.000 1.359 153 C CB 0.652 28.174 27.740 -0.364 0.000 1.688 153 C HN 0.944 nan 8.230 nan 0.000 0.467 154 V N 3.076 122.545 119.914 -0.742 0.000 2.439 154 V HA 0.513 4.632 4.120 -0.002 0.000 0.271 154 V C 1.021 177.027 176.094 -0.146 0.000 1.040 154 V CA 1.101 62.997 62.300 -0.673 0.000 1.002 154 V CB 0.430 31.988 31.823 -0.440 0.000 1.000 154 V HN 1.184 nan 8.190 nan 0.000 0.477 155 T N 0.680 115.184 114.554 -0.085 0.000 2.930 155 T HA 0.329 4.678 4.350 -0.002 0.000 0.290 155 T C 1.249 175.963 174.700 0.024 0.000 1.052 155 T CA 0.007 62.115 62.100 0.014 0.000 1.017 155 T CB 1.732 70.593 68.868 -0.012 0.000 1.137 155 T HN 0.612 nan 8.240 nan 0.000 0.511 156 S N 1.216 116.926 115.700 0.016 0.000 2.441 156 S HA -0.155 4.314 4.470 -0.002 0.000 0.242 156 S C 1.093 175.724 174.600 0.052 0.000 1.018 156 S CA 1.030 59.244 58.200 0.023 0.000 0.988 156 S CB -0.696 62.507 63.200 0.006 0.000 0.778 156 S HN 0.772 nan 8.310 nan 0.000 0.498 157 N N 1.766 120.518 118.700 0.086 0.000 2.238 157 N HA 0.398 5.137 4.740 -0.002 0.000 0.222 157 N C 0.853 176.510 175.510 0.246 0.000 1.133 157 N CA 0.703 53.859 53.050 0.178 0.000 0.854 157 N CB 0.642 39.293 38.487 0.273 0.000 1.041 157 N HN 0.637 nan 8.380 nan 0.000 0.510 158 G N 0.390 109.297 108.800 0.177 0.000 2.549 158 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.404 158 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.404 158 G C -1.372 173.645 174.900 0.193 0.000 1.292 158 G CA -1.064 44.137 45.100 0.169 0.000 0.935 158 G HN 0.177 nan 8.290 nan 0.000 0.512 159 W N -0.120 121.259 121.300 0.131 0.000 2.322 159 W HA 0.571 5.230 4.660 -0.002 0.000 0.328 159 W C 0.269 176.890 176.519 0.171 0.000 1.395 159 W CA 0.670 58.082 57.345 0.112 0.000 1.267 159 W CB 0.155 29.595 29.460 -0.033 0.000 1.259 159 W HN 0.523 nan 8.180 nan 0.000 0.560 160 Y N 1.298 121.715 120.300 0.196 0.000 2.570 160 Y HA 0.710 5.259 4.550 -0.002 0.000 0.345 160 Y C 0.069 176.015 175.900 0.076 0.000 1.014 160 Y CA -1.446 56.744 58.100 0.149 0.000 1.063 160 Y CB 1.962 40.477 38.460 0.091 0.000 1.272 160 Y HN 0.389 nan 8.280 nan 0.000 0.477 161 A N 2.706 125.556 122.820 0.051 0.000 2.414 161 A HA 0.739 5.058 4.320 -0.002 0.000 0.306 161 A C -1.459 175.847 177.584 -0.463 0.000 1.054 161 A CA -0.650 51.267 52.037 -0.200 0.000 0.724 161 A CB 0.766 19.583 19.000 -0.305 0.000 1.267 161 A HN 0.666 nan 8.150 nan 0.000 0.418 162 I N 2.675 123.008 120.570 -0.395 0.000 2.377 162 I HA 0.161 4.330 4.170 -0.002 0.000 0.282 162 I C -0.480 175.389 176.117 -0.413 0.000 1.091 162 I CA -0.197 60.735 61.300 -0.614 0.000 1.207 162 I CB 0.897 38.621 38.000 -0.460 0.000 1.429 162 I HN 0.629 nan 8.210 nan 0.000 0.491 163 D N 7.162 127.283 120.400 -0.465 0.000 2.494 163 D HA 0.036 4.675 4.640 -0.002 0.000 0.217 163 D C 0.422 176.661 176.300 -0.102 0.000 1.153 163 D CA 0.230 54.102 54.000 -0.213 0.000 0.954 163 D CB 0.495 41.242 40.800 -0.090 0.000 1.034 163 D HN 0.509 nan 8.370 nan 0.000 0.518 164 D N 2.439 122.777 120.400 -0.103 0.000 4.543 164 D HA -0.286 4.353 4.640 -0.002 0.000 0.195 164 D C 0.883 177.153 176.300 -0.050 0.000 0.625 164 D CA 1.673 55.637 54.000 -0.060 0.000 1.383 164 D CB -0.453 40.353 40.800 0.009 0.000 0.867 164 D HN 0.602 nan 8.370 nan 0.000 0.458 165 E N 0.972 121.177 120.200 0.008 0.000 2.389 165 E HA 0.061 4.410 4.350 -0.002 0.000 0.199 165 E C -0.057 176.636 176.600 0.155 0.000 0.978 165 E CA 0.109 56.556 56.400 0.078 0.000 0.912 165 E CB 0.513 30.261 29.700 0.081 0.000 0.907 165 E HN 0.373 nan 8.360 nan 0.000 0.494 166 D N 0.290 120.752 120.400 0.103 0.000 2.225 166 D HA 0.279 4.917 4.640 -0.002 0.000 0.249 166 D C -0.671 175.644 176.300 0.025 0.000 1.052 166 D CA 0.010 54.133 54.000 0.205 0.000 0.909 166 D CB 1.181 42.153 40.800 0.287 0.000 1.186 166 D HN -0.174 nan 8.370 nan 0.000 0.431 167 F N 1.191 121.166 119.950 0.042 0.000 2.495 167 F HA 0.405 4.931 4.527 -0.002 0.000 0.327 167 F C -0.238 175.615 175.800 0.088 0.000 1.103 167 F CA -0.761 57.231 58.000 -0.012 0.000 0.949 167 F CB 1.207 40.286 39.000 0.131 0.000 1.142 167 F HN 0.221 nan 8.300 nan 0.000 0.457 168 Y N 0.455 120.930 120.300 0.291 0.000 2.662 168 Y HA 0.584 5.132 4.550 -0.002 0.000 0.334 168 Y C -3.485 172.156 175.900 -0.431 0.000 1.185 168 Y CA -3.740 54.370 58.100 0.017 0.000 1.074 168 Y CB 0.393 38.869 38.460 0.027 0.000 1.330 168 Y HN 0.227 nan 8.280 nan 0.000 0.458 169 P HA 0.110 nan 4.420 nan 0.000 0.271 169 P C -1.369 175.985 177.300 0.091 0.000 1.233 169 P CA 0.834 63.600 63.100 -0.557 0.000 0.764 169 P CB 0.167 31.663 31.700 -0.340 0.000 0.825 170 W N 3.637 124.890 121.300 -0.079 0.000 3.036 170 W HA 0.295 4.954 4.660 -0.001 0.000 0.337 170 W C -1.167 175.345 176.519 -0.012 0.000 1.055 170 W CA -0.151 57.205 57.345 0.017 0.000 1.248 170 W CB 1.185 30.713 29.460 0.114 0.000 1.335 170 W HN 0.052 nan 8.180 nan 0.000 0.446 171 T N 7.713 121.965 114.554 -0.504 0.000 2.728 171 T HA 0.344 4.693 4.350 -0.002 0.000 0.296 171 T C -2.225 171.721 174.700 -1.256 0.000 0.940 171 T CA -0.818 60.903 62.100 -0.631 0.000 1.013 171 T CB 0.859 69.489 68.868 -0.397 0.000 0.912 171 T HN 0.084 nan 8.240 nan 0.000 0.484 172 P HA 0.244 nan 4.420 nan 0.000 0.274 172 P C -0.752 175.965 177.300 -0.972 0.000 1.246 172 P CA -0.555 61.579 63.100 -1.609 0.000 0.795 172 P CB 0.509 31.139 31.700 -1.784 0.000 1.006 173 D N 0.891 120.909 120.400 -0.637 0.000 2.392 173 D HA 0.239 4.878 4.640 -0.002 0.000 0.228 173 D C -1.819 174.369 176.300 -0.186 0.000 1.074 173 D CA -2.508 51.283 54.000 -0.348 0.000 0.838 173 D CB 0.550 41.220 40.800 -0.217 0.000 1.067 173 D HN 0.012 nan 8.370 nan 0.000 0.511 174 P HA -0.260 nan 4.420 nan 0.000 0.221 174 P C 1.000 178.333 177.300 0.056 0.000 1.153 174 P CA 1.546 64.649 63.100 0.004 0.000 0.858 174 P CB 0.104 31.764 31.700 -0.067 0.000 0.783 175 S N -2.801 112.903 115.700 0.005 0.000 2.603 175 S HA -0.017 4.452 4.470 -0.002 0.000 0.220 175 S C 1.058 175.688 174.600 0.049 0.000 0.967 175 S CA 0.396 58.605 58.200 0.015 0.000 0.920 175 S CB -0.566 62.627 63.200 -0.011 0.000 0.773 175 S HN 0.059 nan 8.310 nan 0.000 0.529 176 D N 1.443 121.912 120.400 0.115 0.000 2.463 176 D HA 0.252 4.891 4.640 -0.002 0.000 0.224 176 D C -0.211 176.219 176.300 0.216 0.000 1.174 176 D CA -0.033 54.066 54.000 0.166 0.000 0.829 176 D CB 1.006 41.937 40.800 0.218 0.000 0.993 176 D HN 0.292 nan 8.370 nan 0.000 0.497 177 V N 1.161 121.153 119.914 0.131 0.000 2.546 177 V HA 0.207 4.325 4.120 -0.002 0.000 0.284 177 V C 0.896 176.888 176.094 -0.169 0.000 1.050 177 V CA -0.107 62.105 62.300 -0.146 0.000 0.981 177 V CB 1.371 33.045 31.823 -0.247 0.000 0.990 177 V HN 0.028 nan 8.190 nan 0.000 0.474 178 L N 5.798 126.876 121.223 -0.241 0.000 2.541 178 L HA 0.406 4.744 4.340 -0.002 0.000 0.187 178 L C -0.222 176.599 176.870 -0.083 0.000 1.098 178 L CA 0.285 55.049 54.840 -0.127 0.000 0.846 178 L CB 0.224 42.216 42.059 -0.113 0.000 1.151 178 L HN 0.394 nan 8.230 nan 0.000 0.492 179 V N 1.015 120.832 119.914 -0.161 0.000 2.540 179 V HA 0.473 4.592 4.120 -0.002 0.000 0.302 179 V C -1.007 174.985 176.094 -0.170 0.000 1.035 179 V CA -0.596 61.645 62.300 -0.098 0.000 0.873 179 V CB 1.659 33.419 31.823 -0.105 0.000 0.992 179 V HN 0.209 nan 8.190 nan 0.000 0.428 180 F N 2.913 122.654 119.950 -0.349 0.000 2.601 180 F HA 0.873 5.399 4.527 -0.001 0.000 0.309 180 F C -0.956 174.697 175.800 -0.246 0.000 1.089 180 F CA -1.504 56.216 58.000 -0.466 0.000 0.940 180 F CB 1.599 40.125 39.000 -0.791 0.000 1.273 180 F HN 0.145 nan 8.300 nan 0.000 0.450 181 V N 3.974 123.753 119.914 -0.226 0.000 2.318 181 V HA 0.407 4.526 4.120 -0.002 0.000 0.271 181 V C -2.152 173.737 176.094 -0.342 0.000 1.030 181 V CA -1.657 60.475 62.300 -0.279 0.000 0.844 181 V CB 0.661 32.363 31.823 -0.201 0.000 1.015 181 V HN 0.651 nan 8.190 nan 0.000 0.460 182 P HA 0.180 nan 4.420 nan 0.000 0.278 182 P C -0.024 177.265 177.300 -0.019 0.000 1.238 182 P CA -0.199 62.916 63.100 0.025 0.000 0.794 182 P CB 1.299 33.094 31.700 0.159 0.000 0.955 183 Y N 1.172 121.588 120.300 0.192 0.000 2.114 183 Y HA -0.146 4.403 4.550 -0.002 0.000 0.284 183 Y C 1.024 177.042 175.900 0.196 0.000 1.143 183 Y CA 2.006 60.243 58.100 0.228 0.000 1.135 183 Y CB -0.422 38.155 38.460 0.194 0.000 0.980 183 Y HN 0.435 nan 8.280 nan 0.000 0.499 184 D N -1.820 118.764 120.400 0.307 0.000 2.879 184 D HA 0.189 4.828 4.640 -0.002 0.000 0.236 184 D C -1.011 175.388 176.300 0.165 0.000 1.171 184 D CA -0.929 53.196 54.000 0.208 0.000 0.868 184 D CB 0.631 41.541 40.800 0.184 0.000 1.598 184 D HN 0.241 nan 8.370 nan 0.000 0.497 185 Q N 0.589 120.461 119.800 0.120 0.000 2.945 185 Q HA 0.155 4.494 4.340 -0.002 0.000 0.323 185 Q C -0.452 175.602 176.000 0.088 0.000 1.188 185 Q CA -0.351 55.510 55.803 0.097 0.000 0.929 185 Q CB 0.073 28.848 28.738 0.062 0.000 1.531 185 Q HN 0.311 nan 8.270 nan 0.000 0.444 186 E N 2.237 122.499 120.200 0.103 0.000 2.343 186 E HA 0.247 4.596 4.350 -0.002 0.000 0.269 186 E C -2.284 174.368 176.600 0.087 0.000 1.047 186 E CA -2.387 54.062 56.400 0.083 0.000 0.874 186 E CB 0.819 30.570 29.700 0.085 0.000 1.033 186 E HN 0.284 nan 8.360 nan 0.000 0.409 187 P HA -0.082 nan 4.420 nan 0.000 0.259 187 P C 0.982 178.334 177.300 0.087 0.000 1.163 187 P CA 0.399 63.534 63.100 0.058 0.000 0.760 187 P CB 0.461 32.172 31.700 0.018 0.000 0.762 188 L N 3.379 124.678 121.223 0.127 0.000 1.961 188 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 188 L C 1.121 178.055 176.870 0.106 0.000 1.072 188 L CA 1.919 56.849 54.840 0.150 0.000 0.749 188 L CB -0.052 42.139 42.059 0.220 0.000 0.889 188 L HN 0.507 nan 8.230 nan 0.000 0.432 189 N N -2.355 116.406 118.700 0.101 0.000 1.842 189 N HA 0.035 4.774 4.740 -0.002 0.000 0.226 189 N C 0.250 175.813 175.510 0.087 0.000 1.431 189 N CA 0.336 53.435 53.050 0.081 0.000 0.722 189 N CB 0.589 39.123 38.487 0.078 0.000 1.040 189 N HN 0.154 nan 8.380 nan 0.000 0.534 190 G N 0.876 109.738 108.800 0.103 0.000 2.320 190 G HA2 0.331 4.290 3.960 -0.002 0.000 0.300 190 G HA3 0.331 4.290 3.960 -0.002 0.000 0.300 190 G C 0.520 175.345 174.900 -0.125 0.000 1.126 190 G CA -0.115 45.059 45.100 0.123 0.000 0.896 190 G HN 0.080 nan 8.290 nan 0.000 0.436 191 E N 2.272 122.453 120.200 -0.032 0.000 2.447 191 E HA -0.032 4.317 4.350 -0.002 0.000 0.195 191 E C 1.688 178.206 176.600 -0.137 0.000 1.028 191 E CA 0.001 56.339 56.400 -0.103 0.000 0.876 191 E CB 0.157 29.857 29.700 -0.000 0.000 0.885 191 E HN 0.910 nan 8.360 nan 0.000 0.500 192 W N 1.789 123.095 121.300 0.011 0.000 2.359 192 W HA -0.123 4.536 4.660 -0.002 0.000 0.275 192 W C 1.205 177.730 176.519 0.010 0.000 1.217 192 W CA 0.483 57.833 57.345 0.008 0.000 1.196 192 W CB -0.761 28.701 29.460 0.004 0.000 1.129 192 W HN -0.045 nan 8.180 nan 0.000 0.566 193 K N 1.181 121.085 120.400 -0.828 0.000 2.362 193 K HA -0.120 4.199 4.320 -0.002 0.000 0.202 193 K C 2.309 178.764 176.600 -0.242 0.000 1.045 193 K CA 1.643 57.519 56.287 -0.685 0.000 0.936 193 K CB -0.195 31.847 32.500 -0.765 0.000 0.747 193 K HN 0.189 nan 8.250 nan 0.000 0.467 194 A N 0.734 123.470 122.820 -0.141 0.000 1.911 194 A HA -0.081 4.238 4.320 -0.002 0.000 0.212 194 A C 1.860 179.442 177.584 -0.002 0.000 1.189 194 A CA 0.932 52.933 52.037 -0.059 0.000 0.639 194 A CB -0.210 18.764 19.000 -0.043 0.000 0.839 194 A HN 0.233 nan 8.150 nan 0.000 0.449 195 K N 0.326 120.750 120.400 0.040 0.000 2.288 195 K HA -0.017 4.302 4.320 -0.002 0.000 0.201 195 K C 0.909 177.563 176.600 0.091 0.000 1.048 195 K CA 1.416 57.747 56.287 0.073 0.000 0.956 195 K CB -0.051 32.513 32.500 0.106 0.000 0.746 195 K HN 0.257 nan 8.250 nan 0.000 0.461 196 V N 0.815 120.799 119.914 0.115 0.000 3.608 196 V HA 0.004 4.123 4.120 -0.002 0.000 0.269 196 V C 1.518 177.655 176.094 0.072 0.000 1.245 196 V CA 0.795 63.173 62.300 0.130 0.000 1.138 196 V CB 0.058 32.017 31.823 0.227 0.000 0.841 196 V HN 0.304 nan 8.190 nan 0.000 0.451 197 Q N -0.448 119.375 119.800 0.038 0.000 2.280 197 Q HA 0.217 4.556 4.340 -0.002 0.000 0.228 197 Q C 1.176 177.186 176.000 0.016 0.000 0.857 197 Q CA -0.249 55.565 55.803 0.019 0.000 0.939 197 Q CB 0.757 29.491 28.738 -0.006 0.000 1.114 197 Q HN 0.482 nan 8.270 nan 0.000 0.514 198 R N 1.882 122.394 120.500 0.020 0.000 2.537 198 R HA 0.059 4.398 4.340 -0.002 0.000 0.280 198 R C -0.478 175.834 176.300 0.019 0.000 1.058 198 R CA 0.239 56.349 56.100 0.017 0.000 1.057 198 R CB 0.525 30.836 30.300 0.019 0.000 0.973 198 R HN -0.106 nan 8.270 nan 0.000 0.438 199 K N 3.626 124.035 120.400 0.014 0.000 2.219 199 K HA 0.248 4.567 4.320 -0.002 0.000 0.258 199 K C -0.455 176.153 176.600 0.014 0.000 1.008 199 K CA -0.058 56.237 56.287 0.014 0.000 0.928 199 K CB 0.628 33.134 32.500 0.011 0.000 0.983 199 K HN 0.433 nan 8.250 nan 0.000 0.484 200 L N 1.635 122.866 121.223 0.014 0.000 2.422 200 L HA 0.475 4.814 4.340 -0.002 0.000 0.264 200 L C -0.508 176.369 176.870 0.011 0.000 0.984 200 L CA -0.933 53.915 54.840 0.013 0.000 0.819 200 L CB 2.189 44.257 42.059 0.016 0.000 1.330 200 L HN 0.510 nan 8.230 nan 0.000 0.410 201 K N 0.000 120.406 120.400 0.010 0.000 2.780 201 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 201 K CA 0.000 56.292 56.287 0.008 0.000 0.838 201 K CB 0.000 32.505 32.500 0.008 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543