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 1mzw_1_A DATA FIRST_RESID 5 DATA SEQUENCE NSSPVNPVVF FDVSIGGQEV GRMKIELFAD VVPKTAENFR QFCTGEFRKD DATA SEQUENCE GVPIGYKGST FHRVIKDFMI QGGDFVNGDG TGVASIYRGP FADENFKLRH DATA SEQUENCE SAPGLLSMAN SGPSTNGCQF FITCSKCDWL DGKHVVFGKI IDGLLVMRKI DATA SEQUENCE ENVPTGPNNK PKLPVVISQC GEM 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.512 175.510 0.003 0.000 1.280 5 N CA 0.000 53.051 53.050 0.001 0.000 0.885 5 N CB 0.000 38.488 38.487 0.001 0.000 1.341 6 S N 0.715 116.416 115.700 0.003 0.000 2.815 6 S HA 0.167 4.638 4.470 0.001 0.000 0.254 6 S C 0.245 174.848 174.600 0.005 0.000 1.197 6 S CA -0.258 57.944 58.200 0.004 0.000 1.216 6 S CB -0.143 63.059 63.200 0.003 0.000 0.871 6 S HN 0.405 nan 8.310 nan 0.000 0.473 7 S N 3.656 119.360 115.700 0.006 0.000 2.562 7 S HA 0.357 4.828 4.470 0.001 0.000 0.275 7 S C -2.092 172.516 174.600 0.012 0.000 1.281 7 S CA -1.012 57.193 58.200 0.009 0.000 1.045 7 S CB 0.370 63.575 63.200 0.009 0.000 0.962 7 S HN 0.245 nan 8.310 nan 0.000 0.503 8 P HA 0.125 nan 4.420 nan 0.000 0.265 8 P C -0.931 176.382 177.300 0.022 0.000 1.193 8 P CA -0.308 62.802 63.100 0.016 0.000 0.765 8 P CB 0.299 32.009 31.700 0.016 0.000 0.823 9 V N 4.254 124.180 119.914 0.020 0.000 2.572 9 V HA 0.028 4.149 4.120 0.001 0.000 0.291 9 V C 0.873 176.984 176.094 0.028 0.000 1.039 9 V CA -0.277 62.038 62.300 0.024 0.000 1.055 9 V CB 0.042 31.875 31.823 0.017 0.000 0.969 9 V HN 0.551 nan 8.190 nan 0.000 0.482 10 N N 5.497 124.221 118.700 0.039 0.000 2.479 10 N HA 0.202 4.943 4.740 0.001 0.000 0.257 10 N C -2.365 173.152 175.510 0.011 0.000 1.232 10 N CA -1.121 51.952 53.050 0.039 0.000 0.920 10 N CB 0.550 39.079 38.487 0.071 0.000 1.105 10 N HN 0.417 nan 8.380 nan 0.000 0.444 11 P HA 0.068 nan 4.420 nan 0.000 0.268 11 P C -0.726 176.558 177.300 -0.027 0.000 1.205 11 P CA -0.004 63.095 63.100 -0.001 0.000 0.771 11 P CB 0.668 32.373 31.700 0.009 0.000 0.858 12 V N 4.087 123.996 119.914 -0.008 0.000 2.444 12 V HA 0.407 4.528 4.120 0.001 0.000 0.294 12 V C 0.411 176.520 176.094 0.026 0.000 1.022 12 V CA -0.554 61.735 62.300 -0.018 0.000 0.850 12 V CB 1.802 33.622 31.823 -0.004 0.000 0.992 12 V HN 0.413 nan 8.190 nan 0.000 0.426 13 V N 2.565 122.476 119.914 -0.005 0.000 3.166 13 V HA 0.903 5.023 4.120 0.001 0.000 0.317 13 V C -0.798 175.314 176.094 0.031 0.000 1.136 13 V CA -0.974 61.332 62.300 0.009 0.000 1.035 13 V CB 2.035 33.825 31.823 -0.055 0.000 1.110 13 V HN 0.882 nan 8.190 nan 0.000 0.450 14 F N -0.981 118.904 119.950 -0.108 0.000 2.619 14 F HA 0.888 5.416 4.527 0.001 0.000 0.308 14 F C -2.032 173.807 175.800 0.064 0.000 1.097 14 F CA -1.327 56.630 58.000 -0.072 0.000 0.953 14 F CB 1.717 40.726 39.000 0.016 0.000 1.287 14 F HN 0.408 nan 8.300 nan 0.000 0.446 15 F N 1.929 121.984 119.950 0.174 0.000 2.493 15 F HA 0.419 4.946 4.527 0.001 0.000 0.329 15 F C -0.519 175.448 175.800 0.279 0.000 1.126 15 F CA -1.339 56.737 58.000 0.127 0.000 0.937 15 F CB 1.653 40.768 39.000 0.192 0.000 1.146 15 F HN 0.458 nan 8.300 nan 0.000 0.442 16 D N 3.003 123.683 120.400 0.466 0.000 2.274 16 D HA 0.379 5.020 4.640 0.001 0.000 0.239 16 D C -0.443 176.010 176.300 0.254 0.000 1.104 16 D CA 0.035 54.245 54.000 0.349 0.000 0.840 16 D CB 2.209 43.205 40.800 0.326 0.000 1.100 16 D HN 0.090 nan 8.370 nan 0.000 0.477 17 V N 1.713 121.757 119.914 0.217 0.000 2.532 17 V HA 0.413 4.534 4.120 0.001 0.000 0.295 17 V C 0.394 176.559 176.094 0.118 0.000 1.041 17 V CA -0.456 61.948 62.300 0.174 0.000 0.926 17 V CB 1.845 33.758 31.823 0.151 0.000 0.992 17 V HN 0.456 nan 8.190 nan 0.000 0.457 18 S N 4.761 120.525 115.700 0.106 0.000 2.502 18 S HA 0.750 5.220 4.470 0.001 0.000 0.304 18 S C -0.947 173.693 174.600 0.066 0.000 1.097 18 S CA -0.567 57.679 58.200 0.077 0.000 1.045 18 S CB 0.795 64.039 63.200 0.072 0.000 1.019 18 S HN 0.537 nan 8.310 nan 0.000 0.481 19 I N 3.511 124.108 120.570 0.046 0.000 2.436 19 I HA 0.425 4.596 4.170 0.001 0.000 0.289 19 I C 1.057 177.193 176.117 0.031 0.000 1.010 19 I CA -0.570 60.751 61.300 0.035 0.000 1.098 19 I CB 1.585 39.596 38.000 0.018 0.000 1.266 19 I HN 0.978 nan 8.210 nan 0.000 0.434 20 G N 4.347 113.166 108.800 0.031 0.000 2.341 20 G HA2 -0.175 3.785 3.960 0.001 0.000 0.292 20 G HA3 -0.175 3.785 3.960 0.001 0.000 0.292 20 G C 1.027 175.943 174.900 0.027 0.000 1.021 20 G CA 0.777 45.893 45.100 0.026 0.000 0.905 20 G HN 1.491 nan 8.290 nan 0.000 0.508 21 G N -1.672 107.147 108.800 0.032 0.000 2.205 21 G HA2 -0.286 3.674 3.960 0.001 0.000 0.261 21 G HA3 -0.286 3.674 3.960 0.001 0.000 0.261 21 G C 0.331 175.251 174.900 0.032 0.000 0.980 21 G CA 1.334 46.453 45.100 0.031 0.000 0.632 21 G HN 1.518 nan 8.290 nan 0.000 0.533 22 Q N 0.823 120.642 119.800 0.032 0.000 2.290 22 Q HA 0.462 4.803 4.340 0.001 0.000 0.259 22 Q C -0.293 175.729 176.000 0.038 0.000 0.941 22 Q CA -0.750 55.072 55.803 0.031 0.000 0.912 22 Q CB 0.659 29.412 28.738 0.025 0.000 1.244 22 Q HN 0.283 nan 8.270 nan 0.000 0.441 23 E N 2.569 122.794 120.200 0.041 0.000 2.415 23 E HA 0.004 4.355 4.350 0.001 0.000 0.263 23 E C 0.294 176.921 176.600 0.045 0.000 0.995 23 E CA 0.211 56.642 56.400 0.051 0.000 0.915 23 E CB 1.212 30.944 29.700 0.052 0.000 0.951 23 E HN 0.556 nan 8.360 nan 0.000 0.449 24 V N -0.300 119.645 119.914 0.052 0.000 3.252 24 V HA 0.552 4.673 4.120 0.001 0.000 0.320 24 V C 0.580 176.702 176.094 0.048 0.000 1.459 24 V CA 0.350 62.675 62.300 0.041 0.000 1.095 24 V CB 0.019 31.859 31.823 0.029 0.000 0.997 24 V HN 0.743 nan 8.190 nan 0.000 0.469 25 G N 0.735 109.575 108.800 0.065 0.000 2.381 25 G HA2 0.145 4.106 3.960 0.001 0.000 0.672 25 G HA3 0.145 4.106 3.960 0.001 0.000 0.672 25 G C -0.951 174.017 174.900 0.113 0.000 1.324 25 G CA -0.445 44.698 45.100 0.072 0.000 0.975 25 G HN 0.686 nan 8.290 nan 0.000 0.593 26 R N -0.338 120.227 120.500 0.109 0.000 2.514 26 R HA 0.781 5.122 4.340 0.001 0.000 0.301 26 R C -0.044 176.344 176.300 0.147 0.000 0.962 26 R CA -0.880 55.319 56.100 0.163 0.000 0.882 26 R CB 0.944 31.313 30.300 0.115 0.000 1.143 26 R HN 0.548 nan 8.270 nan 0.000 0.452 27 M N 3.768 123.491 119.600 0.206 0.000 2.294 27 M HA 0.382 4.863 4.480 0.001 0.000 0.335 27 M C -0.745 175.627 176.300 0.121 0.000 1.079 27 M CA -0.600 54.785 55.300 0.141 0.000 0.982 27 M CB 2.297 34.998 32.600 0.168 0.000 1.651 27 M HN 0.363 nan 8.290 nan 0.000 0.437 28 K N 3.939 124.371 120.400 0.054 0.000 2.206 28 K HA 0.714 5.035 4.320 0.001 0.000 0.264 28 K C -1.148 175.413 176.600 -0.065 0.000 0.967 28 K CA -0.401 55.903 56.287 0.029 0.000 0.844 28 K CB 2.044 34.561 32.500 0.028 0.000 1.099 28 K HN 0.618 nan 8.250 nan 0.000 0.441 29 I N 1.873 122.364 120.570 -0.132 0.000 2.436 29 I HA 0.187 4.358 4.170 0.001 0.000 0.289 29 I C -0.130 175.835 176.117 -0.254 0.000 1.010 29 I CA -0.731 60.424 61.300 -0.241 0.000 1.098 29 I CB 1.941 39.718 38.000 -0.371 0.000 1.266 29 I HN 0.583 nan 8.210 nan 0.000 0.434 30 E N 6.980 126.989 120.200 -0.319 0.000 2.229 30 E HA 0.402 4.753 4.350 0.001 0.000 0.283 30 E C -1.337 174.907 176.600 -0.594 0.000 1.030 30 E CA -0.570 55.626 56.400 -0.340 0.000 0.836 30 E CB 1.044 30.582 29.700 -0.270 0.000 1.068 30 E HN 0.504 nan 8.360 nan 0.000 0.401 31 L N 5.200 126.190 121.223 -0.388 0.000 2.272 31 L HA 0.277 4.618 4.340 0.001 0.000 0.289 31 L C -0.354 176.374 176.870 -0.237 0.000 1.032 31 L CA -0.880 53.749 54.840 -0.350 0.000 0.810 31 L CB 0.574 42.586 42.059 -0.079 0.000 1.205 31 L HN 0.624 nan 8.230 nan 0.000 0.422 32 F N 2.542 122.486 119.950 -0.011 0.000 2.651 32 F HA 0.088 4.616 4.527 0.001 0.000 0.367 32 F C 1.591 177.403 175.800 0.021 0.000 1.225 32 F CA -0.269 57.727 58.000 -0.006 0.000 1.310 32 F CB -0.810 38.174 39.000 -0.026 0.000 1.724 32 F HN 0.608 nan 8.300 nan 0.000 0.662 33 A N 0.801 123.712 122.820 0.153 0.000 2.024 33 A HA -0.226 4.095 4.320 0.001 0.000 0.220 33 A C 1.908 179.547 177.584 0.092 0.000 1.164 33 A CA 1.762 53.859 52.037 0.101 0.000 0.643 33 A CB -0.547 18.490 19.000 0.062 0.000 0.806 33 A HN 0.537 nan 8.150 nan 0.000 0.451 34 D N -1.209 119.252 120.400 0.103 0.000 2.324 34 D HA 0.120 4.761 4.640 0.001 0.000 0.235 34 D C 0.904 177.232 176.300 0.047 0.000 1.095 34 D CA 0.781 54.818 54.000 0.062 0.000 0.871 34 D CB 0.057 40.887 40.800 0.049 0.000 0.906 34 D HN 0.249 nan 8.370 nan 0.000 0.522 35 V N -0.642 119.316 119.914 0.073 0.000 3.165 35 V HA 0.067 4.188 4.120 0.001 0.000 0.231 35 V C 0.619 176.744 176.094 0.052 0.000 1.365 35 V CA 0.595 62.919 62.300 0.040 0.000 1.286 35 V CB 1.384 33.213 31.823 0.010 0.000 1.081 35 V HN 0.236 nan 8.190 nan 0.000 0.477 36 V N -1.265 118.707 119.914 0.097 0.000 2.464 36 V HA 0.415 4.535 4.120 0.001 0.000 0.255 36 V C -1.417 174.730 176.094 0.087 0.000 0.946 36 V CA -1.108 61.242 62.300 0.084 0.000 0.988 36 V CB 0.633 32.527 31.823 0.118 0.000 1.210 36 V HN 0.199 nan 8.190 nan 0.000 0.523 37 P HA -0.211 nan 4.420 nan 0.000 0.216 37 P C 1.386 178.711 177.300 0.042 0.000 1.153 37 P CA 1.788 64.916 63.100 0.047 0.000 0.858 37 P CB 0.478 32.194 31.700 0.027 0.000 0.789 38 K N -0.622 119.795 120.400 0.028 0.000 2.026 38 K HA -0.062 4.259 4.320 0.001 0.000 0.208 38 K C 2.316 178.965 176.600 0.081 0.000 1.048 38 K CA 1.908 58.213 56.287 0.030 0.000 0.929 38 K CB -0.853 31.577 32.500 -0.117 0.000 0.713 38 K HN 0.164 nan 8.250 nan 0.000 0.439 39 T N 1.177 115.801 114.554 0.116 0.000 2.777 39 T HA -0.109 4.242 4.350 0.001 0.000 0.266 39 T C 2.054 176.730 174.700 -0.040 0.000 1.040 39 T CA 1.297 63.472 62.100 0.124 0.000 1.141 39 T CB -0.231 68.704 68.868 0.112 0.000 0.868 39 T HN 0.310 nan 8.240 nan 0.000 0.444 40 A N 1.497 124.336 122.820 0.031 0.000 1.902 40 A HA -0.110 4.211 4.320 0.001 0.000 0.217 40 A C 2.232 179.842 177.584 0.044 0.000 1.181 40 A CA 1.896 53.975 52.037 0.070 0.000 0.623 40 A CB -0.558 18.503 19.000 0.101 0.000 0.818 40 A HN 0.447 nan 8.150 nan 0.000 0.443 41 E N 0.651 120.849 120.200 -0.004 0.000 2.072 41 E HA -0.200 4.151 4.350 0.001 0.000 0.191 41 E C 1.805 178.280 176.600 -0.208 0.000 0.985 41 E CA 1.618 57.978 56.400 -0.067 0.000 0.801 41 E CB -0.458 29.213 29.700 -0.049 0.000 0.750 41 E HN 0.638 nan 8.360 nan 0.000 0.452 42 N N -0.879 117.646 118.700 -0.292 0.000 2.069 42 N HA -0.191 4.549 4.740 0.001 0.000 0.191 42 N C 1.635 176.867 175.510 -0.463 0.000 1.031 42 N CA 1.599 54.296 53.050 -0.587 0.000 0.852 42 N CB -0.483 37.699 38.487 -0.508 0.000 1.018 42 N HN 0.249 nan 8.380 nan 0.000 0.423 43 F N 1.123 120.929 119.950 -0.241 0.000 2.113 43 F HA 0.066 4.594 4.527 0.001 0.000 0.297 43 F C 2.611 178.427 175.800 0.027 0.000 1.103 43 F CA 1.155 59.164 58.000 0.015 0.000 1.248 43 F CB -0.351 38.646 39.000 -0.004 0.000 0.999 43 F HN -0.013 nan 8.300 nan 0.000 0.475 44 R N 0.234 120.835 120.500 0.170 0.000 2.096 44 R HA -0.224 4.117 4.340 0.001 0.000 0.240 44 R C 2.218 178.479 176.300 -0.065 0.000 1.139 44 R CA 2.154 58.298 56.100 0.072 0.000 0.952 44 R CB -0.417 29.905 30.300 0.037 0.000 0.854 44 R HN 0.429 nan 8.270 nan 0.000 0.436 45 Q N -0.864 118.819 119.800 -0.195 0.000 2.124 45 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 45 Q C 1.755 177.629 176.000 -0.211 0.000 0.977 45 Q CA 1.230 56.892 55.803 -0.236 0.000 0.850 45 Q CB -0.027 28.497 28.738 -0.357 0.000 0.901 45 Q HN 0.326 nan 8.270 nan 0.000 0.429 46 F N -0.821 118.936 119.950 -0.321 0.000 2.604 46 F HA -0.099 4.428 4.527 0.001 0.000 0.298 46 F C 2.010 177.539 175.800 -0.452 0.000 1.131 46 F CA -0.173 57.477 58.000 -0.583 0.000 1.457 46 F CB -0.416 37.950 39.000 -1.057 0.000 1.095 46 F HN 0.138 nan 8.300 nan 0.000 0.574 47 C N -0.686 118.585 119.300 -0.048 0.000 2.507 47 C HA -0.041 4.419 4.460 0.001 0.000 0.280 47 C C 2.711 177.674 174.990 -0.045 0.000 1.345 47 C CA 1.460 60.492 59.018 0.024 0.000 1.736 47 C CB -1.069 26.673 27.740 0.004 0.000 2.060 47 C HN 0.537 nan 8.230 nan 0.000 0.498 48 T N -2.566 111.960 114.554 -0.047 0.000 3.067 48 T HA 0.278 4.628 4.350 0.001 0.000 0.257 48 T C 1.569 176.247 174.700 -0.037 0.000 1.105 48 T CA 1.271 63.351 62.100 -0.034 0.000 1.104 48 T CB -0.157 68.698 68.868 -0.022 0.000 0.925 48 T HN 0.854 nan 8.240 nan 0.000 0.498 49 G N 1.554 110.325 108.800 -0.050 0.000 2.153 49 G HA2 -0.283 3.678 3.960 0.001 0.000 0.252 49 G HA3 -0.283 3.678 3.960 0.001 0.000 0.252 49 G C 0.540 175.423 174.900 -0.029 0.000 0.994 49 G CA 0.450 45.520 45.100 -0.050 0.000 0.698 49 G HN 0.589 nan 8.290 nan 0.000 0.521 50 E N -1.377 118.810 120.200 -0.021 0.000 2.274 50 E HA 0.095 4.446 4.350 0.001 0.000 0.194 50 E C 0.752 177.343 176.600 -0.014 0.000 0.996 50 E CA 0.071 56.456 56.400 -0.025 0.000 0.840 50 E CB 0.187 29.869 29.700 -0.029 0.000 0.772 50 E HN 0.571 nan 8.360 nan 0.000 0.491 51 F N 1.790 121.665 119.950 -0.124 0.000 2.411 51 F HA 0.253 4.781 4.527 0.001 0.000 0.355 51 F C 0.097 175.855 175.800 -0.070 0.000 1.117 51 F CA -0.499 57.432 58.000 -0.114 0.000 1.139 51 F CB 0.523 39.425 39.000 -0.164 0.000 1.120 51 F HN -0.371 nan 8.300 nan 0.000 0.493 52 R N 4.199 124.324 120.500 -0.625 0.000 2.637 52 R HA 0.401 4.741 4.340 0.001 0.000 0.291 52 R C -1.299 174.702 176.300 -0.500 0.000 0.963 52 R CA -1.346 54.516 56.100 -0.397 0.000 0.901 52 R CB 1.998 32.140 30.300 -0.264 0.000 1.160 52 R HN 0.398 nan 8.270 nan 0.000 0.457 53 K N 2.031 122.312 120.400 -0.199 0.000 2.450 53 K HA 0.135 4.456 4.320 0.001 0.000 0.257 53 K C -1.165 175.394 176.600 -0.069 0.000 0.953 53 K CA -0.269 55.962 56.287 -0.093 0.000 0.844 53 K CB 0.717 33.259 32.500 0.071 0.000 1.103 53 K HN 0.513 nan 8.250 nan 0.000 0.429 54 D N 4.043 124.399 120.400 -0.073 0.000 2.699 54 D HA -0.184 4.456 4.640 0.001 0.000 0.239 54 D C 0.594 176.857 176.300 -0.061 0.000 1.136 54 D CA 1.746 55.715 54.000 -0.053 0.000 0.668 54 D CB -1.142 39.642 40.800 -0.027 0.000 1.060 54 D HN 1.051 nan 8.370 nan 0.000 0.429 55 G N -1.943 106.805 108.800 -0.087 0.000 2.189 55 G HA2 -0.337 3.624 3.960 0.001 0.000 0.267 55 G HA3 -0.337 3.624 3.960 0.001 0.000 0.267 55 G C 0.396 175.250 174.900 -0.076 0.000 0.975 55 G CA 0.486 45.538 45.100 -0.080 0.000 0.644 55 G HN 0.632 nan 8.290 nan 0.000 0.537 56 V N 1.791 121.659 119.914 -0.077 0.000 2.417 56 V HA 0.479 4.599 4.120 0.001 0.000 0.291 56 V C -1.932 174.113 176.094 -0.083 0.000 1.024 56 V CA -1.805 60.454 62.300 -0.069 0.000 0.861 56 V CB 2.004 33.796 31.823 -0.052 0.000 0.985 56 V HN 0.047 nan 8.190 nan 0.000 0.436 57 P HA 0.275 nan 4.420 nan 0.000 0.267 57 P C -0.542 176.688 177.300 -0.117 0.000 1.205 57 P CA 0.178 63.226 63.100 -0.087 0.000 0.765 57 P CB 0.373 32.026 31.700 -0.078 0.000 0.828 58 I N 0.163 120.665 120.570 -0.114 0.000 2.740 58 I HA 0.969 5.140 4.170 0.001 0.000 0.303 58 I C 0.223 175.990 176.117 -0.582 0.000 1.044 58 I CA -0.720 60.379 61.300 -0.335 0.000 1.064 58 I CB 2.442 40.299 38.000 -0.238 0.000 1.249 58 I HN 0.537 nan 8.210 nan 0.000 0.433 59 G N 2.881 110.942 108.800 -1.231 0.000 2.344 59 G HA2 0.110 4.071 3.960 0.001 0.000 0.282 59 G HA3 0.110 4.071 3.960 0.001 0.000 0.282 59 G C -0.937 173.352 174.900 -1.018 0.000 1.281 59 G CA -0.551 43.761 45.100 -1.315 0.000 0.877 59 G HN 0.553 nan 8.290 nan 0.000 0.494 60 Y N 0.486 120.601 120.300 -0.308 0.000 2.561 60 Y HA 0.229 4.780 4.550 0.001 0.000 0.291 60 Y C 1.809 177.597 175.900 -0.187 0.000 1.141 60 Y CA 0.425 58.424 58.100 -0.168 0.000 1.303 60 Y CB -0.069 38.289 38.460 -0.170 0.000 1.015 60 Y HN 0.336 nan 8.280 nan 0.000 0.547 61 K N 1.044 121.410 120.400 -0.056 0.000 2.430 61 K HA 0.235 4.555 4.320 0.001 0.000 0.280 61 K C 1.191 177.765 176.600 -0.043 0.000 1.063 61 K CA 1.084 57.343 56.287 -0.046 0.000 1.071 61 K CB -0.345 32.120 32.500 -0.057 0.000 0.899 61 K HN 0.461 nan 8.250 nan 0.000 0.473 62 G N 2.456 111.243 108.800 -0.021 0.000 2.179 62 G HA2 -0.326 3.634 3.960 0.001 0.000 0.260 62 G HA3 -0.326 3.634 3.960 0.001 0.000 0.260 62 G C 0.185 175.081 174.900 -0.006 0.000 0.977 62 G CA 0.533 45.628 45.100 -0.009 0.000 0.641 62 G HN 1.022 nan 8.290 nan 0.000 0.533 63 S N -0.848 114.845 115.700 -0.012 0.000 2.634 63 S HA 0.750 5.221 4.470 0.001 0.000 0.261 63 S C 0.242 174.802 174.600 -0.068 0.000 1.271 63 S CA 0.824 59.021 58.200 -0.005 0.000 0.985 63 S CB 2.185 65.432 63.200 0.078 0.000 0.968 63 S HN 1.141 nan 8.310 nan 0.000 0.568 64 T N -0.830 113.675 114.554 -0.082 0.000 2.858 64 T HA 0.620 4.971 4.350 0.001 0.000 0.285 64 T C -1.675 172.915 174.700 -0.184 0.000 1.052 64 T CA -0.766 61.299 62.100 -0.058 0.000 1.009 64 T CB 0.507 69.398 68.868 0.040 0.000 1.241 64 T HN 0.462 nan 8.240 nan 0.000 0.542 65 F N 3.160 123.100 119.950 -0.018 0.000 2.293 65 F HA 0.317 4.845 4.527 0.001 0.000 0.370 65 F C 1.694 177.454 175.800 -0.066 0.000 1.090 65 F CA -0.662 57.290 58.000 -0.080 0.000 1.133 65 F CB 0.704 39.653 39.000 -0.085 0.000 1.360 65 F HN 0.673 nan 8.300 nan 0.000 0.489 66 H N 1.764 120.832 119.070 -0.004 0.000 2.547 66 H HA 0.171 4.727 4.556 0.001 0.000 0.272 66 H C 0.272 175.599 175.328 -0.001 0.000 0.989 66 H CA 0.268 56.310 56.048 -0.010 0.000 1.214 66 H CB 0.341 30.073 29.762 -0.050 0.000 1.389 66 H HN 0.446 nan 8.280 nan 0.000 0.577 67 R N 0.658 120.894 120.500 -0.441 0.000 2.510 67 R HA 0.447 4.787 4.340 0.001 0.000 0.287 67 R C -2.060 174.127 176.300 -0.189 0.000 1.084 67 R CA -0.529 55.397 56.100 -0.290 0.000 0.934 67 R CB 2.354 32.428 30.300 -0.378 0.000 1.201 67 R HN 0.004 nan 8.270 nan 0.000 0.431 68 V N 6.709 126.559 119.914 -0.106 0.000 2.407 68 V HA 0.465 4.585 4.120 0.001 0.000 0.291 68 V C -0.243 175.816 176.094 -0.059 0.000 1.018 68 V CA -0.537 61.714 62.300 -0.081 0.000 0.842 68 V CB 1.731 33.520 31.823 -0.056 0.000 0.996 68 V HN 0.646 nan 8.190 nan 0.000 0.426 69 I N 4.947 125.479 120.570 -0.063 0.000 2.428 69 I HA 0.357 4.527 4.170 0.001 0.000 0.279 69 I C 0.385 176.541 176.117 0.065 0.000 1.040 69 I CA -0.559 60.746 61.300 0.009 0.000 1.171 69 I CB 1.176 39.194 38.000 0.031 0.000 1.312 69 I HN 0.546 nan 8.210 nan 0.000 0.470 70 K N 6.177 126.610 120.400 0.055 0.000 2.524 70 K HA -0.093 4.228 4.320 0.001 0.000 0.279 70 K C 0.169 176.839 176.600 0.116 0.000 0.993 70 K CA 0.814 57.139 56.287 0.065 0.000 1.030 70 K CB 0.367 32.892 32.500 0.041 0.000 0.891 70 K HN 0.643 nan 8.250 nan 0.000 0.488 71 D N 1.674 122.147 120.400 0.122 0.000 3.077 71 D HA -0.240 4.401 4.640 0.001 0.000 0.212 71 D C -0.038 176.424 176.300 0.271 0.000 1.125 71 D CA 1.312 55.402 54.000 0.151 0.000 0.970 71 D CB -0.852 40.012 40.800 0.107 0.000 1.110 71 D HN 0.497 nan 8.370 nan 0.000 0.419 72 F N 0.165 120.163 119.950 0.080 0.000 1.901 72 F HA 0.384 4.911 4.527 0.001 0.000 0.239 72 F C -0.182 175.670 175.800 0.088 0.000 1.133 72 F CA 1.236 59.304 58.000 0.113 0.000 1.271 72 F CB 0.235 39.303 39.000 0.113 0.000 1.652 72 F HN -0.019 nan 8.300 nan 0.000 0.543 73 M N 1.265 120.816 119.600 -0.082 0.000 2.895 73 M HA 0.471 4.952 4.480 0.001 0.000 0.271 73 M C -1.940 174.274 176.300 -0.144 0.000 1.174 73 M CA -0.868 54.331 55.300 -0.169 0.000 0.816 73 M CB 2.889 35.200 32.600 -0.481 0.000 1.647 73 M HN 0.149 nan 8.290 nan 0.000 0.506 74 I N -0.722 119.830 120.570 -0.029 0.000 2.498 74 I HA 0.728 4.899 4.170 0.001 0.000 0.290 74 I C -1.502 174.668 176.117 0.088 0.000 1.032 74 I CA -0.483 60.809 61.300 -0.014 0.000 1.073 74 I CB 2.081 40.042 38.000 -0.065 0.000 1.251 74 I HN 0.933 nan 8.210 nan 0.000 0.426 75 Q N 4.145 123.931 119.800 -0.023 0.000 2.375 75 Q HA 0.805 5.146 4.340 0.001 0.000 0.271 75 Q C -0.942 174.858 176.000 -0.333 0.000 1.074 75 Q CA -0.626 55.073 55.803 -0.174 0.000 0.808 75 Q CB 2.684 31.249 28.738 -0.288 0.000 1.327 75 Q HN 1.093 nan 8.270 nan 0.000 0.441 76 G N -0.209 108.194 108.800 -0.661 0.000 2.772 76 G HA2 0.530 4.491 3.960 0.001 0.000 0.284 76 G HA3 0.530 4.491 3.960 0.001 0.000 0.284 76 G C 0.137 174.609 174.900 -0.714 0.000 1.217 76 G CA 0.020 44.713 45.100 -0.679 0.000 0.831 76 G HN 1.194 nan 8.290 nan 0.000 0.523 77 G N -0.595 107.944 108.800 -0.435 0.000 2.176 77 G HA2 -0.209 3.752 3.960 0.001 0.000 0.253 77 G HA3 -0.209 3.752 3.960 0.001 0.000 0.253 77 G C 0.206 175.143 174.900 0.062 0.000 0.979 77 G CA 0.859 46.033 45.100 0.123 0.000 0.641 77 G HN 0.944 nan 8.290 nan 0.000 0.530 78 D N 0.852 121.170 120.400 -0.137 0.000 2.563 78 D HA 0.406 5.046 4.640 0.001 0.000 0.222 78 D C 1.546 177.696 176.300 -0.251 0.000 1.145 78 D CA -0.932 52.884 54.000 -0.306 0.000 1.001 78 D CB -0.818 39.753 40.800 -0.382 0.000 1.049 78 D HN 0.338 nan 8.370 nan 0.000 0.515 79 F N 0.774 120.654 119.950 -0.117 0.000 2.802 79 F HA 0.101 4.629 4.527 0.002 0.000 0.300 79 F C 1.266 176.981 175.800 -0.142 0.000 1.168 79 F CA -0.341 57.575 58.000 -0.140 0.000 1.433 79 F CB -0.606 38.273 39.000 -0.200 0.000 1.115 79 F HN 0.039 nan 8.300 nan 0.000 0.582 80 V N 0.952 120.709 119.914 -0.262 0.000 2.374 80 V HA -0.065 4.055 4.120 0.001 0.000 0.241 80 V C 1.638 177.675 176.094 -0.096 0.000 1.034 80 V CA 1.666 63.883 62.300 -0.137 0.000 1.037 80 V CB -0.392 31.288 31.823 -0.238 0.000 0.682 80 V HN 0.353 nan 8.190 nan 0.000 0.463 81 N N -0.843 117.769 118.700 -0.146 0.000 2.193 81 N HA 0.161 4.902 4.740 0.001 0.000 0.210 81 N C 1.468 176.900 175.510 -0.129 0.000 1.215 81 N CA 0.940 53.921 53.050 -0.116 0.000 0.901 81 N CB 1.255 39.671 38.487 -0.118 0.000 1.060 81 N HN 0.489 nan 8.380 nan 0.000 0.508 82 G N 2.426 111.122 108.800 -0.173 0.000 2.203 82 G HA2 -0.278 3.682 3.960 0.001 0.000 0.263 82 G HA3 -0.278 3.682 3.960 0.001 0.000 0.263 82 G C 0.080 174.843 174.900 -0.229 0.000 1.012 82 G CA 1.152 46.149 45.100 -0.171 0.000 0.749 82 G HN 0.545 nan 8.290 nan 0.000 0.512 83 D N -2.803 117.394 120.400 -0.339 0.000 2.538 83 D HA 0.399 5.040 4.640 0.001 0.000 0.241 83 D C 1.546 177.593 176.300 -0.421 0.000 1.297 83 D CA 0.846 54.667 54.000 -0.298 0.000 0.804 83 D CB -0.420 40.305 40.800 -0.124 0.000 1.122 83 D HN 1.437 nan 8.370 nan 0.000 0.519 84 G N 0.368 108.765 108.800 -0.672 0.000 2.194 84 G HA2 -0.329 3.632 3.960 0.001 0.000 0.236 84 G HA3 -0.329 3.632 3.960 0.001 0.000 0.236 84 G C 1.164 175.966 174.900 -0.164 0.000 0.987 84 G CA 0.796 45.664 45.100 -0.386 0.000 0.635 84 G HN 0.692 nan 8.290 nan 0.000 0.520 85 T N -1.017 113.440 114.554 -0.161 0.000 3.044 85 T HA 0.485 4.836 4.350 0.001 0.000 0.250 85 T C 1.501 176.136 174.700 -0.109 0.000 1.081 85 T CA 1.184 63.226 62.100 -0.097 0.000 1.040 85 T CB 0.549 69.372 68.868 -0.075 0.000 0.962 85 T HN 1.415 nan 8.240 nan 0.000 0.506 86 G N 1.105 109.806 108.800 -0.164 0.000 2.406 86 G HA2 0.496 4.457 3.960 0.001 0.000 0.251 86 G HA3 0.496 4.457 3.960 0.001 0.000 0.251 86 G C -0.957 173.835 174.900 -0.181 0.000 1.271 86 G CA -0.286 44.703 45.100 -0.185 0.000 0.859 86 G HN 0.391 nan 8.290 nan 0.000 0.540 87 V N 1.016 120.841 119.914 -0.148 0.000 2.623 87 V HA 0.832 4.953 4.120 0.001 0.000 0.304 87 V C 0.070 176.110 176.094 -0.090 0.000 1.054 87 V CA -0.310 61.931 62.300 -0.099 0.000 0.882 87 V CB 1.219 33.027 31.823 -0.025 0.000 1.002 87 V HN 1.397 nan 8.190 nan 0.000 0.424 88 A N 3.486 126.259 122.820 -0.078 0.000 2.594 88 A HA 0.989 5.310 4.320 0.001 0.000 0.296 88 A C -0.602 177.097 177.584 0.191 0.000 1.061 88 A CA 0.041 52.086 52.037 0.014 0.000 0.689 88 A CB 2.107 21.067 19.000 -0.066 0.000 1.280 88 A HN 1.620 nan 8.150 nan 0.000 0.406 89 S N 0.191 116.022 115.700 0.217 0.000 2.615 89 S HA 0.551 5.022 4.470 0.001 0.000 0.269 89 S C 0.577 174.929 174.600 -0.414 0.000 1.161 89 S CA -0.081 58.194 58.200 0.124 0.000 0.817 89 S CB 0.549 63.860 63.200 0.185 0.000 1.131 89 S HN 1.964 nan 8.310 nan 0.000 0.467 90 I N -1.467 118.465 120.570 -1.064 0.000 3.444 90 I HA 0.181 4.352 4.170 0.001 0.000 0.287 90 I C 0.341 175.944 176.117 -0.855 0.000 1.302 90 I CA 0.654 61.052 61.300 -1.503 0.000 1.368 90 I CB -0.507 36.621 38.000 -1.454 0.000 1.048 90 I HN 0.609 nan 8.210 nan 0.000 0.487 91 Y N 1.561 121.663 120.300 -0.330 0.000 2.458 91 Y HA 0.409 4.960 4.550 0.002 0.000 0.256 91 Y C 0.457 176.338 175.900 -0.031 0.000 1.159 91 Y CA -1.022 56.977 58.100 -0.168 0.000 1.261 91 Y CB -0.077 38.240 38.460 -0.238 0.000 1.119 91 Y HN 0.259 nan 8.280 nan 0.000 0.524 92 R N 0.771 121.312 120.500 0.068 0.000 1.761 92 R HA 0.048 4.389 4.340 0.001 0.000 0.392 92 R C 0.152 176.536 176.300 0.140 0.000 1.218 92 R CA 0.509 56.681 56.100 0.120 0.000 0.940 92 R CB -1.364 29.016 30.300 0.133 0.000 2.917 92 R HN 0.984 nan 8.270 nan 0.000 0.491 93 G N 3.649 112.529 108.800 0.134 0.000 2.741 93 G HA2 -0.215 3.745 3.960 0.001 0.000 0.222 93 G HA3 -0.215 3.745 3.960 0.001 0.000 0.222 93 G C -2.387 172.634 174.900 0.200 0.000 1.364 93 G CA -0.414 44.766 45.100 0.134 0.000 0.866 93 G HN 0.792 nan 8.290 nan 0.000 0.555 94 P HA 0.500 nan 4.420 nan 0.000 0.271 94 P C -0.485 176.973 177.300 0.264 0.000 1.218 94 P CA 0.277 63.482 63.100 0.174 0.000 0.780 94 P CB 0.473 32.213 31.700 0.067 0.000 0.901 95 F N -0.372 119.629 119.950 0.084 0.000 2.593 95 F HA 0.791 5.319 4.527 0.002 0.000 0.320 95 F C -0.321 175.489 175.800 0.018 0.000 1.060 95 F CA -1.981 56.050 58.000 0.052 0.000 0.940 95 F CB 0.392 39.444 39.000 0.087 0.000 1.268 95 F HN 0.416 nan 8.300 nan 0.000 0.475 96 A N 0.822 123.694 122.820 0.088 0.000 2.492 96 A HA 0.189 4.510 4.320 0.001 0.000 0.236 96 A C -0.257 177.263 177.584 -0.108 0.000 1.078 96 A CA -0.292 51.732 52.037 -0.023 0.000 0.773 96 A CB -0.252 18.755 19.000 0.011 0.000 1.023 96 A HN 0.747 nan 8.150 nan 0.000 0.504 97 D N 1.175 121.498 120.400 -0.129 0.000 2.346 97 D HA 0.073 4.713 4.640 0.001 0.000 0.260 97 D C 1.086 177.235 176.300 -0.252 0.000 1.252 97 D CA 0.310 54.169 54.000 -0.234 0.000 0.895 97 D CB 1.099 41.758 40.800 -0.234 0.000 1.097 97 D HN 0.777 nan 8.370 nan 0.000 0.489 98 E N 2.826 122.919 120.200 -0.179 0.000 2.033 98 E HA -0.251 4.099 4.350 0.001 0.000 0.199 98 E C 0.183 176.652 176.600 -0.219 0.000 1.011 98 E CA 1.378 57.703 56.400 -0.125 0.000 0.815 98 E CB 0.291 29.970 29.700 -0.035 0.000 0.755 98 E HN 0.669 nan 8.360 nan 0.000 0.451 99 N N -3.219 115.254 118.700 -0.379 0.000 3.355 99 N HA 0.086 4.826 4.740 0.001 0.000 0.238 99 N C -1.497 173.666 175.510 -0.577 0.000 1.466 99 N CA -0.642 52.168 53.050 -0.399 0.000 0.882 99 N CB -0.059 38.348 38.487 -0.133 0.000 1.406 99 N HN -0.048 nan 8.380 nan 0.000 0.500 100 F N -0.065 119.910 119.950 0.042 0.000 2.879 100 F HA 0.511 5.039 4.527 0.001 0.000 0.354 100 F C 1.333 177.147 175.800 0.024 0.000 1.291 100 F CA -0.669 57.359 58.000 0.047 0.000 1.238 100 F CB 0.639 39.673 39.000 0.057 0.000 1.005 100 F HN 0.455 nan 8.300 nan 0.000 0.508 101 K N 0.199 120.658 120.400 0.098 0.000 2.097 101 K HA 0.028 4.349 4.320 0.001 0.000 0.205 101 K C 0.548 177.160 176.600 0.020 0.000 1.050 101 K CA 0.978 57.294 56.287 0.047 0.000 0.938 101 K CB 0.196 32.695 32.500 -0.001 0.000 0.718 101 K HN 0.285 nan 8.250 nan 0.000 0.442 102 L N 1.173 122.402 121.223 0.009 0.000 2.343 102 L HA 0.330 4.671 4.340 0.001 0.000 0.275 102 L C 0.200 177.052 176.870 -0.030 0.000 1.056 102 L CA -0.792 54.019 54.840 -0.048 0.000 0.804 102 L CB 1.423 43.421 42.059 -0.102 0.000 1.203 102 L HN 0.003 nan 8.230 nan 0.000 0.440 103 R N -0.405 120.059 120.500 -0.060 0.000 2.856 103 R HA 0.388 4.728 4.340 0.001 0.000 0.258 103 R C -0.808 175.412 176.300 -0.133 0.000 1.066 103 R CA -0.995 55.084 56.100 -0.034 0.000 1.045 103 R CB 1.049 31.369 30.300 0.033 0.000 1.178 103 R HN 0.478 nan 8.270 nan 0.000 0.499 104 H N -0.078 118.993 119.070 0.002 0.000 2.638 104 H HA 0.046 4.603 4.556 0.001 0.000 0.232 104 H C 0.753 176.066 175.328 -0.025 0.000 1.756 104 H CA -0.141 55.896 56.048 -0.018 0.000 1.234 104 H CB -0.058 29.679 29.762 -0.041 0.000 1.616 104 H HN 0.549 nan 8.280 nan 0.000 0.510 105 S N -0.719 115.008 115.700 0.046 0.000 2.607 105 S HA 0.400 4.871 4.470 0.001 0.000 0.224 105 S C 0.968 175.589 174.600 0.035 0.000 0.969 105 S CA 0.112 58.333 58.200 0.035 0.000 0.927 105 S CB 0.336 63.543 63.200 0.012 0.000 0.772 105 S HN 0.491 nan 8.310 nan 0.000 0.533 106 A N 0.560 123.404 122.820 0.040 0.000 2.586 106 A HA 0.725 5.046 4.320 0.001 0.000 0.291 106 A C -3.378 174.234 177.584 0.047 0.000 1.062 106 A CA -1.573 50.488 52.037 0.039 0.000 0.666 106 A CB 0.159 19.173 19.000 0.023 0.000 1.281 106 A HN 0.161 nan 8.150 nan 0.000 0.421 107 P HA 0.438 nan 4.420 nan 0.000 0.272 107 P C 0.993 178.308 177.300 0.025 0.000 1.230 107 P CA 1.876 65.007 63.100 0.052 0.000 0.788 107 P CB 0.782 32.512 31.700 0.050 0.000 0.949 108 G N -0.229 108.581 108.800 0.017 0.000 2.176 108 G HA2 -0.221 3.740 3.960 0.001 0.000 0.253 108 G HA3 -0.221 3.740 3.960 0.001 0.000 0.253 108 G C -0.134 174.725 174.900 -0.067 0.000 0.979 108 G CA -0.299 44.791 45.100 -0.016 0.000 0.641 108 G HN 0.411 nan 8.290 nan 0.000 0.530 109 L N 1.010 122.190 121.223 -0.072 0.000 2.375 109 L HA 0.532 4.873 4.340 0.001 0.000 0.271 109 L C 0.627 177.320 176.870 -0.296 0.000 1.107 109 L CA -1.010 53.733 54.840 -0.162 0.000 0.806 109 L CB 0.990 42.973 42.059 -0.127 0.000 1.146 109 L HN -0.062 nan 8.230 nan 0.000 0.447 110 L N 2.257 123.163 121.223 -0.530 0.000 2.289 110 L HA 0.442 4.783 4.340 0.001 0.000 0.285 110 L C 0.012 176.342 176.870 -0.900 0.000 1.049 110 L CA 0.401 54.749 54.840 -0.820 0.000 0.804 110 L CB 1.371 42.577 42.059 -1.421 0.000 1.195 110 L HN 0.634 nan 8.230 nan 0.000 0.428 111 S N 4.101 119.407 115.700 -0.656 0.000 2.546 111 S HA 0.612 5.082 4.470 0.001 0.000 0.274 111 S C -0.476 174.176 174.600 0.087 0.000 1.121 111 S CA -0.742 57.248 58.200 -0.351 0.000 0.887 111 S CB 1.394 64.192 63.200 -0.671 0.000 1.094 111 S HN 0.438 nan 8.310 nan 0.000 0.474 112 M N 3.531 123.411 119.600 0.465 0.000 2.188 112 M HA 0.361 4.842 4.480 0.001 0.000 0.354 112 M C 0.586 177.276 176.300 0.650 0.000 1.342 112 M CA -0.212 55.386 55.300 0.497 0.000 1.117 112 M CB 0.179 32.951 32.600 0.287 0.000 1.670 112 M HN 0.786 nan 8.290 nan 0.000 0.466 113 A N 4.756 127.943 122.820 0.611 0.000 2.332 113 A HA 0.654 4.975 4.320 0.001 0.000 0.258 113 A C 0.208 178.024 177.584 0.386 0.000 1.087 113 A CA -0.298 52.077 52.037 0.562 0.000 0.802 113 A CB 0.355 19.576 19.000 0.368 0.000 1.042 113 A HN 0.987 nan 8.150 nan 0.000 0.489 114 N N -2.393 116.503 118.700 0.327 0.000 3.339 114 N HA 0.385 5.126 4.740 0.001 0.000 0.275 114 N C -0.787 174.793 175.510 0.117 0.000 1.514 114 N CA 0.009 53.152 53.050 0.154 0.000 0.879 114 N CB 0.672 39.198 38.487 0.066 0.000 1.557 114 N HN 0.590 nan 8.380 nan 0.000 0.524 115 S N -2.073 113.660 115.700 0.054 0.000 2.835 115 S HA 0.714 5.185 4.470 0.001 0.000 0.248 115 S C 0.432 175.044 174.600 0.021 0.000 1.070 115 S CA -0.058 58.169 58.200 0.044 0.000 1.090 115 S CB -0.743 62.477 63.200 0.033 0.000 0.978 115 S HN 1.562 nan 8.310 nan 0.000 0.510 116 G N 1.347 110.148 108.800 0.002 0.000 2.354 116 G HA2 0.212 4.173 3.960 0.001 0.000 0.582 116 G HA3 0.212 4.173 3.960 0.001 0.000 0.582 116 G C -3.515 171.377 174.900 -0.013 0.000 1.316 116 G CA -1.039 44.056 45.100 -0.007 0.000 0.995 116 G HN 0.157 nan 8.290 nan 0.000 0.573 117 P HA 0.330 nan 4.420 nan 0.000 0.264 117 P C 0.453 177.761 177.300 0.013 0.000 1.183 117 P CA 1.291 64.408 63.100 0.027 0.000 0.763 117 P CB 0.611 32.332 31.700 0.035 0.000 0.807 118 S N 1.133 116.837 115.700 0.006 0.000 3.524 118 S HA -0.140 4.331 4.470 0.001 0.000 0.377 118 S C 0.663 175.229 174.600 -0.056 0.000 0.949 118 S CA 1.397 59.573 58.200 -0.040 0.000 1.264 118 S CB -2.088 61.108 63.200 -0.007 0.000 0.918 118 S HN 0.789 nan 8.310 nan 0.000 0.517 119 T N -2.774 111.732 114.554 -0.080 0.000 3.337 119 T HA 0.201 4.552 4.350 0.001 0.000 0.299 119 T C 0.026 174.664 174.700 -0.103 0.000 0.998 119 T CA -0.637 61.428 62.100 -0.059 0.000 0.948 119 T CB 0.109 68.968 68.868 -0.015 0.000 1.170 119 T HN 0.356 nan 8.240 nan 0.000 0.508 120 N N 1.446 119.976 118.700 -0.283 0.000 2.454 120 N HA 0.378 5.119 4.740 0.001 0.000 0.254 120 N C 0.771 176.147 175.510 -0.223 0.000 1.228 120 N CA 0.846 53.646 53.050 -0.417 0.000 0.900 120 N CB 1.402 39.243 38.487 -1.078 0.000 1.089 120 N HN 0.580 nan 8.380 nan 0.000 0.449 121 G N -0.069 108.764 108.800 0.054 0.000 2.825 121 G HA2 0.084 4.045 3.960 0.001 0.000 0.191 121 G HA3 0.084 4.045 3.960 0.001 0.000 0.191 121 G C 0.618 175.738 174.900 0.366 0.000 1.708 121 G CA 0.228 45.467 45.100 0.231 0.000 0.813 121 G HN 0.684 nan 8.290 nan 0.000 0.799 122 C N -0.661 118.764 119.300 0.210 0.000 3.730 122 C HA 0.500 4.961 4.460 0.001 0.000 0.397 122 C C 0.696 175.949 174.990 0.439 0.000 1.468 122 C CA -0.288 58.902 59.018 0.287 0.000 1.931 122 C CB -0.452 27.062 27.740 -0.377 0.000 2.773 122 C HN 0.400 nan 8.230 nan 0.000 0.692 123 Q N 1.415 121.365 119.800 0.249 0.000 2.332 123 Q HA 0.559 4.899 4.340 0.001 0.000 0.263 123 Q C -0.674 175.591 176.000 0.442 0.000 0.979 123 Q CA 0.521 56.472 55.803 0.246 0.000 0.885 123 Q CB 0.866 29.668 28.738 0.107 0.000 1.218 123 Q HN 0.749 nan 8.270 nan 0.000 0.405 124 F N 0.074 120.227 119.950 0.338 0.000 2.692 124 F HA 0.796 5.324 4.527 0.001 0.000 0.320 124 F C -1.346 174.698 175.800 0.406 0.000 1.123 124 F CA -1.694 56.555 58.000 0.416 0.000 0.961 124 F CB 1.060 40.385 39.000 0.542 0.000 1.383 124 F HN 0.422 nan 8.300 nan 0.000 0.483 125 F N -0.336 119.797 119.950 0.304 0.000 2.626 125 F HA 0.857 5.385 4.527 0.001 0.000 0.311 125 F C -1.890 174.064 175.800 0.256 0.000 1.088 125 F CA -1.905 56.162 58.000 0.113 0.000 0.949 125 F CB 1.493 40.454 39.000 -0.065 0.000 1.322 125 F HN 0.486 nan 8.300 nan 0.000 0.461 126 I N 2.080 122.838 120.570 0.314 0.000 2.406 126 I HA 0.343 4.514 4.170 0.001 0.000 0.290 126 I C -0.132 176.100 176.117 0.191 0.000 0.999 126 I CA -0.935 60.461 61.300 0.161 0.000 1.124 126 I CB 2.387 40.510 38.000 0.205 0.000 1.289 126 I HN 0.849 nan 8.210 nan 0.000 0.441 127 T N 1.191 115.828 114.554 0.139 0.000 2.919 127 T HA 0.110 4.460 4.350 0.001 0.000 0.302 127 T C 0.569 175.351 174.700 0.137 0.000 1.031 127 T CA -0.586 61.635 62.100 0.202 0.000 1.127 127 T CB 0.988 69.969 68.868 0.189 0.000 0.952 127 T HN 0.722 nan 8.240 nan 0.000 0.540 128 C N 2.192 121.588 119.300 0.161 0.000 3.070 128 C HA 0.484 4.944 4.460 0.001 0.000 0.280 128 C C 1.158 176.226 174.990 0.130 0.000 1.264 128 C CA -0.325 58.766 59.018 0.122 0.000 1.690 128 C CB -1.164 26.646 27.740 0.116 0.000 2.049 128 C HN 0.978 nan 8.230 nan 0.000 0.636 129 S N -0.943 114.855 115.700 0.162 0.000 2.727 129 S HA 0.284 4.755 4.470 0.001 0.000 0.278 129 S C -1.515 173.161 174.600 0.127 0.000 1.186 129 S CA -0.748 57.536 58.200 0.140 0.000 0.836 129 S CB 0.830 64.130 63.200 0.166 0.000 1.186 129 S HN 0.253 nan 8.310 nan 0.000 0.499 130 K N 0.699 121.160 120.400 0.102 0.000 2.322 130 K HA 0.359 4.680 4.320 0.001 0.000 0.283 130 K C -0.982 175.610 176.600 -0.014 0.000 1.042 130 K CA -0.038 56.290 56.287 0.067 0.000 0.958 130 K CB 0.257 32.800 32.500 0.071 0.000 0.984 130 K HN 0.476 nan 8.250 nan 0.000 0.473 131 C N 3.951 123.154 119.300 -0.161 0.000 2.842 131 C HA 0.131 4.592 4.460 0.001 0.000 0.311 131 C C 1.135 175.718 174.990 -0.678 0.000 1.312 131 C CA -0.922 57.622 59.018 -0.792 0.000 1.651 131 C CB -1.081 26.206 27.740 -0.756 0.000 1.826 131 C HN 0.870 nan 8.230 nan 0.000 0.491 132 D N 1.928 122.180 120.400 -0.247 0.000 2.133 132 D HA -0.220 4.420 4.640 0.001 0.000 0.192 132 D C 1.746 178.030 176.300 -0.027 0.000 1.001 132 D CA 1.760 55.747 54.000 -0.023 0.000 0.844 132 D CB -0.220 40.659 40.800 0.133 0.000 0.944 132 D HN 0.895 nan 8.370 nan 0.000 0.447 133 W N 1.396 122.681 121.300 -0.025 0.000 2.480 133 W HA -0.001 4.660 4.660 0.001 0.000 0.257 133 W C 1.473 177.980 176.519 -0.020 0.000 1.235 133 W CA 0.177 57.501 57.345 -0.035 0.000 1.218 133 W CB -0.729 28.688 29.460 -0.072 0.000 1.131 133 W HN -0.085 nan 8.180 nan 0.000 0.606 134 L N 0.918 121.828 121.223 -0.521 0.000 2.567 134 L HA 0.112 4.452 4.340 0.001 0.000 0.225 134 L C 0.340 177.179 176.870 -0.052 0.000 1.119 134 L CA -0.120 54.503 54.840 -0.361 0.000 0.871 134 L CB -0.722 40.839 42.059 -0.831 0.000 1.036 134 L HN -0.224 nan 8.230 nan 0.000 0.459 135 D N 1.172 121.595 120.400 0.038 0.000 2.458 135 D HA 0.240 4.880 4.640 0.001 0.000 0.243 135 D C 1.272 177.561 176.300 -0.018 0.000 1.146 135 D CA 1.323 55.420 54.000 0.162 0.000 0.877 135 D CB 1.243 42.117 40.800 0.125 0.000 1.176 135 D HN 0.271 nan 8.370 nan 0.000 0.461 136 G N 2.450 111.160 108.800 -0.149 0.000 2.217 136 G HA2 -0.360 3.601 3.960 0.001 0.000 0.246 136 G HA3 -0.360 3.601 3.960 0.001 0.000 0.246 136 G C 1.101 175.279 174.900 -1.204 0.000 0.990 136 G CA 0.453 45.057 45.100 -0.827 0.000 0.627 136 G HN 0.520 nan 8.290 nan 0.000 0.522 137 K N -0.484 119.673 120.400 -0.405 0.000 2.313 137 K HA 0.204 4.524 4.320 0.001 0.000 0.197 137 K C 0.376 176.915 176.600 -0.103 0.000 1.061 137 K CA 0.285 56.426 56.287 -0.244 0.000 0.980 137 K CB 0.395 32.855 32.500 -0.067 0.000 0.888 137 K HN 0.534 nan 8.250 nan 0.000 0.502 138 H N 0.413 119.718 119.070 0.392 0.000 2.600 138 H HA 0.225 4.782 4.556 0.002 0.000 0.357 138 H C -0.877 174.816 175.328 0.608 0.000 1.106 138 H CA -0.833 55.539 56.048 0.541 0.000 1.193 138 H CB 2.257 32.374 29.762 0.593 0.000 1.594 138 H HN -0.238 nan 8.280 nan 0.000 0.526 139 V N 4.073 124.292 119.914 0.507 0.000 2.415 139 V HA -0.003 4.117 4.120 0.001 0.000 0.267 139 V C 0.638 176.899 176.094 0.279 0.000 1.042 139 V CA -0.409 62.058 62.300 0.279 0.000 1.000 139 V CB 0.562 32.424 31.823 0.064 0.000 1.015 139 V HN 0.412 nan 8.190 nan 0.000 0.478 140 V N 7.244 127.239 119.914 0.135 0.000 2.488 140 V HA 0.185 4.306 4.120 0.001 0.000 0.277 140 V C 0.601 176.785 176.094 0.151 0.000 1.046 140 V CA 0.194 62.479 62.300 -0.026 0.000 0.986 140 V CB 0.490 32.178 31.823 -0.225 0.000 0.989 140 V HN 0.935 nan 8.190 nan 0.000 0.475 141 F N 2.040 121.971 119.950 -0.032 0.000 2.798 141 F HA 0.812 5.339 4.527 0.001 0.000 0.328 141 F C 0.561 176.247 175.800 -0.189 0.000 1.098 141 F CA -0.048 57.952 58.000 -0.000 0.000 1.172 141 F CB 0.232 39.192 39.000 -0.068 0.000 1.072 141 F HN 0.557 nan 8.300 nan 0.000 0.555 142 G N 1.001 109.289 108.800 -0.854 0.000 2.495 142 G HA2 0.533 4.494 3.960 0.001 0.000 0.294 142 G HA3 0.533 4.494 3.960 0.001 0.000 0.294 142 G C -2.140 172.270 174.900 -0.817 0.000 1.397 142 G CA -0.839 43.501 45.100 -1.267 0.000 0.790 142 G HN 0.401 nan 8.290 nan 0.000 0.486 143 K N -0.915 119.047 120.400 -0.731 0.000 2.551 143 K HA 0.649 4.970 4.320 0.001 0.000 0.269 143 K C -1.095 175.344 176.600 -0.270 0.000 0.949 143 K CA -1.026 55.063 56.287 -0.330 0.000 0.849 143 K CB 2.057 34.528 32.500 -0.048 0.000 1.411 143 K HN 0.418 nan 8.250 nan 0.000 0.432 144 I N 3.507 123.977 120.570 -0.166 0.000 2.556 144 I HA 0.052 4.223 4.170 0.001 0.000 0.284 144 I C 1.235 177.310 176.117 -0.071 0.000 1.114 144 I CA -0.275 60.959 61.300 -0.110 0.000 1.418 144 I CB 0.510 38.477 38.000 -0.054 0.000 1.394 144 I HN 0.697 nan 8.210 nan 0.000 0.552 145 I N 0.609 121.141 120.570 -0.063 0.000 4.181 145 I HA 0.445 4.616 4.170 0.001 0.000 0.331 145 I C -0.193 175.914 176.117 -0.017 0.000 1.312 145 I CA 0.150 61.430 61.300 -0.034 0.000 1.146 145 I CB 0.584 38.563 38.000 -0.036 0.000 1.074 145 I HN 0.462 nan 8.210 nan 0.000 0.402 146 D N 0.310 120.702 120.400 -0.014 0.000 2.836 146 D HA 0.490 5.131 4.640 0.001 0.000 0.215 146 D C 0.182 176.490 176.300 0.012 0.000 1.255 146 D CA 0.585 54.585 54.000 -0.000 0.000 0.822 146 D CB 1.831 42.631 40.800 -0.000 0.000 1.656 146 D HN 0.305 nan 8.370 nan 0.000 0.511 147 G N 2.185 110.994 108.800 0.016 0.000 2.131 147 G HA2 -0.245 3.716 3.960 0.001 0.000 0.201 147 G HA3 -0.245 3.716 3.960 0.001 0.000 0.201 147 G C 0.867 175.781 174.900 0.023 0.000 1.000 147 G CA 0.157 45.274 45.100 0.028 0.000 0.680 147 G HN 0.501 nan 8.290 nan 0.000 0.514 148 L N -0.036 121.195 121.223 0.013 0.000 2.127 148 L HA 0.067 4.408 4.340 0.001 0.000 0.211 148 L C 2.680 179.555 176.870 0.008 0.000 1.089 148 L CA 2.542 57.387 54.840 0.009 0.000 0.757 148 L CB -0.485 41.578 42.059 0.007 0.000 0.899 148 L HN 0.504 nan 8.230 nan 0.000 0.434 149 L N -1.511 119.718 121.223 0.010 0.000 2.046 149 L HA -0.168 4.173 4.340 0.001 0.000 0.208 149 L C 2.376 179.249 176.870 0.004 0.000 1.077 149 L CA 1.580 56.425 54.840 0.008 0.000 0.747 149 L CB -0.543 41.522 42.059 0.010 0.000 0.896 149 L HN 0.069 nan 8.230 nan 0.000 0.432 150 V N -0.424 119.497 119.914 0.012 0.000 2.343 150 V HA -0.315 3.806 4.120 0.001 0.000 0.247 150 V C 2.569 178.646 176.094 -0.027 0.000 1.051 150 V CA 1.982 64.287 62.300 0.008 0.000 1.036 150 V CB -0.753 31.095 31.823 0.043 0.000 0.654 150 V HN 0.580 nan 8.190 nan 0.000 0.451 151 M N -0.162 119.425 119.600 -0.022 0.000 2.159 151 M HA -0.137 4.344 4.480 0.001 0.000 0.263 151 M C 2.313 178.580 176.300 -0.055 0.000 1.063 151 M CA 1.816 57.083 55.300 -0.054 0.000 1.110 151 M CB -0.731 31.861 32.600 -0.014 0.000 1.374 151 M HN 0.217 nan 8.290 nan 0.000 0.411 152 R N 0.681 121.165 120.500 -0.026 0.000 2.115 152 R HA -0.046 4.294 4.340 0.001 0.000 0.230 152 R C 2.054 178.338 176.300 -0.028 0.000 1.111 152 R CA 1.055 57.144 56.100 -0.018 0.000 0.976 152 R CB -0.637 29.661 30.300 -0.003 0.000 0.870 152 R HN 0.522 nan 8.270 nan 0.000 0.445 153 K N 0.354 120.736 120.400 -0.031 0.000 2.057 153 K HA -0.026 4.294 4.320 0.001 0.000 0.206 153 K C 2.223 178.790 176.600 -0.055 0.000 1.050 153 K CA 1.132 57.400 56.287 -0.031 0.000 0.935 153 K CB -0.182 32.305 32.500 -0.021 0.000 0.715 153 K HN 0.106 nan 8.250 nan 0.000 0.439 154 I N 1.312 121.823 120.570 -0.099 0.000 2.179 154 I HA -0.278 3.892 4.170 0.001 0.000 0.242 154 I C 2.659 178.702 176.117 -0.123 0.000 1.088 154 I CA 1.317 62.519 61.300 -0.164 0.000 1.357 154 I CB -0.291 37.502 38.000 -0.346 0.000 1.051 154 I HN 0.293 nan 8.210 nan 0.000 0.409 155 E N 1.175 121.318 120.200 -0.095 0.000 2.160 155 E HA -0.243 4.108 4.350 0.001 0.000 0.195 155 E C 1.501 178.083 176.600 -0.030 0.000 0.991 155 E CA 1.224 57.592 56.400 -0.054 0.000 0.810 155 E CB 0.054 29.739 29.700 -0.025 0.000 0.742 155 E HN 0.447 nan 8.360 nan 0.000 0.466 156 N N 0.527 119.211 118.700 -0.027 0.000 2.398 156 N HA -0.027 4.714 4.740 0.001 0.000 0.188 156 N C 0.096 175.598 175.510 -0.014 0.000 1.122 156 N CA 0.101 53.143 53.050 -0.013 0.000 0.866 156 N CB 0.373 38.855 38.487 -0.008 0.000 0.970 156 N HN 0.035 nan 8.380 nan 0.000 0.462 157 V N 2.903 122.803 119.914 -0.023 0.000 2.694 157 V HA 0.033 4.153 4.120 0.001 0.000 0.306 157 V C -2.087 174.002 176.094 -0.009 0.000 1.054 157 V CA -1.063 61.227 62.300 -0.016 0.000 1.161 157 V CB 0.537 32.347 31.823 -0.022 0.000 0.916 157 V HN 0.070 nan 8.190 nan 0.000 0.490 158 P HA 0.292 nan 4.420 nan 0.000 0.271 158 P C -0.702 176.599 177.300 0.002 0.000 1.216 158 P CA 0.057 63.158 63.100 0.001 0.000 0.771 158 P CB 0.639 32.341 31.700 0.003 0.000 0.864 159 T N -0.426 114.129 114.554 0.002 0.000 2.926 159 T HA 0.806 5.157 4.350 0.001 0.000 0.289 159 T C 0.251 174.954 174.700 0.005 0.000 1.054 159 T CA -0.743 61.359 62.100 0.003 0.000 1.015 159 T CB 1.969 70.836 68.868 -0.001 0.000 1.167 159 T HN 0.330 nan 8.240 nan 0.000 0.526 160 G N -0.076 108.728 108.800 0.006 0.000 3.135 160 G HA2 0.709 4.670 3.960 0.001 0.000 0.159 160 G HA3 0.709 4.670 3.960 0.001 0.000 0.159 160 G C -2.751 172.154 174.900 0.007 0.000 1.244 160 G CA -1.687 43.417 45.100 0.007 0.000 0.965 160 G HN 0.688 nan 8.290 nan 0.000 0.599 161 P HA 0.094 nan 4.420 nan 0.000 0.266 161 P C 0.139 177.444 177.300 0.009 0.000 1.193 161 P CA 0.713 63.817 63.100 0.008 0.000 0.770 161 P CB 0.408 32.113 31.700 0.008 0.000 0.836 162 N N 2.520 121.225 118.700 0.009 0.000 2.708 162 N HA -0.269 4.472 4.740 0.001 0.000 0.251 162 N C -0.403 175.109 175.510 0.003 0.000 1.123 162 N CA 1.073 54.128 53.050 0.010 0.000 0.739 162 N CB -1.797 36.699 38.487 0.016 0.000 1.113 162 N HN 0.463 nan 8.380 nan 0.000 0.561 163 N N -1.326 117.375 118.700 0.001 0.000 2.740 163 N HA -0.253 4.487 4.740 0.001 0.000 0.248 163 N C -0.580 174.921 175.510 -0.015 0.000 1.062 163 N CA 1.484 54.530 53.050 -0.007 0.000 0.704 163 N CB -0.768 37.711 38.487 -0.013 0.000 0.968 163 N HN 0.709 nan 8.380 nan 0.000 0.547 164 K N 1.083 121.483 120.400 0.000 0.000 2.258 164 K HA 0.303 4.623 4.320 0.001 0.000 0.284 164 K C -2.507 174.100 176.600 0.010 0.000 1.051 164 K CA -1.430 54.863 56.287 0.009 0.000 0.923 164 K CB 0.905 33.421 32.500 0.026 0.000 1.046 164 K HN -0.173 nan 8.250 nan 0.000 0.474 165 P HA -0.022 nan 4.420 nan 0.000 0.265 165 P C -0.420 176.891 177.300 0.019 0.000 1.193 165 P CA 0.170 63.278 63.100 0.014 0.000 0.765 165 P CB 0.609 32.323 31.700 0.024 0.000 0.823 166 K N 1.701 122.109 120.400 0.014 0.000 2.296 166 K HA 0.041 4.362 4.320 0.001 0.000 0.200 166 K C 0.538 177.148 176.600 0.017 0.000 1.048 166 K CA 0.763 57.058 56.287 0.014 0.000 0.966 166 K CB -0.073 32.433 32.500 0.010 0.000 0.754 166 K HN 0.413 nan 8.250 nan 0.000 0.466 167 L N 1.180 122.414 121.223 0.019 0.000 2.333 167 L HA 0.355 4.696 4.340 0.001 0.000 0.269 167 L C -2.518 174.371 176.870 0.031 0.000 1.010 167 L CA -2.632 52.221 54.840 0.022 0.000 0.818 167 L CB 1.528 43.598 42.059 0.018 0.000 1.306 167 L HN -0.260 nan 8.230 nan 0.000 0.430 168 P HA 0.078 nan 4.420 nan 0.000 0.271 168 P C -0.943 176.395 177.300 0.063 0.000 1.233 168 P CA -0.133 62.996 63.100 0.049 0.000 0.764 168 P CB 0.670 32.395 31.700 0.041 0.000 0.825 169 V N 5.648 125.618 119.914 0.094 0.000 2.294 169 V HA 0.212 4.333 4.120 0.001 0.000 0.272 169 V C 0.263 176.471 176.094 0.190 0.000 1.027 169 V CA -0.406 61.975 62.300 0.136 0.000 0.823 169 V CB 1.213 33.134 31.823 0.162 0.000 1.030 169 V HN 0.242 nan 8.190 nan 0.000 0.457 170 V N 5.781 125.781 119.914 0.144 0.000 2.581 170 V HA 0.486 4.607 4.120 0.001 0.000 0.303 170 V C 0.091 176.254 176.094 0.114 0.000 1.041 170 V CA -0.677 61.688 62.300 0.109 0.000 0.907 170 V CB 2.502 34.364 31.823 0.066 0.000 0.994 170 V HN 0.647 nan 8.190 nan 0.000 0.442 171 I N 2.968 123.562 120.570 0.040 0.000 2.256 171 I HA 0.115 4.286 4.170 0.001 0.000 0.294 171 I C 1.617 177.751 176.117 0.029 0.000 1.127 171 I CA 0.292 61.593 61.300 0.001 0.000 1.247 171 I CB 1.064 38.919 38.000 -0.241 0.000 1.460 171 I HN 0.811 nan 8.210 nan 0.000 0.511 172 S N 4.370 120.117 115.700 0.079 0.000 2.399 172 S HA -0.164 4.306 4.470 0.001 0.000 0.231 172 S C 0.666 175.318 174.600 0.088 0.000 1.022 172 S CA 1.425 59.672 58.200 0.078 0.000 0.983 172 S CB 0.079 63.335 63.200 0.093 0.000 0.803 172 S HN 0.703 nan 8.310 nan 0.000 0.480 173 Q N -0.810 119.066 119.800 0.126 0.000 2.435 173 Q HA 0.551 4.892 4.340 0.001 0.000 0.282 173 Q C -1.402 174.663 176.000 0.107 0.000 1.020 173 Q CA -0.519 55.370 55.803 0.145 0.000 0.820 173 Q CB 1.705 30.584 28.738 0.235 0.000 1.436 173 Q HN 0.483 nan 8.270 nan 0.000 0.395 174 C N -0.199 119.059 119.300 -0.069 0.000 3.321 174 C HA 1.111 5.572 4.460 0.001 0.000 0.329 174 C C 0.169 174.763 174.990 -0.659 0.000 1.394 174 C CA 0.072 58.799 59.018 -0.486 0.000 1.291 174 C CB 1.234 28.985 27.740 0.018 0.000 1.606 174 C HN 1.286 nan 8.230 nan 0.000 0.463 175 G N 0.132 108.333 108.800 -0.997 0.000 2.360 175 G HA2 0.505 4.465 3.960 0.001 0.000 0.276 175 G HA3 0.505 4.465 3.960 0.001 0.000 0.276 175 G C -2.196 172.617 174.900 -0.145 0.000 1.256 175 G CA -0.033 44.871 45.100 -0.327 0.000 0.890 175 G HN 1.168 nan 8.290 nan 0.000 0.486 176 E N -0.235 120.068 120.200 0.171 0.000 2.238 176 E HA 0.610 4.960 4.350 0.001 0.000 0.267 176 E C -0.077 176.676 176.600 0.255 0.000 0.887 176 E CA -0.887 55.624 56.400 0.185 0.000 0.769 176 E CB 1.181 30.933 29.700 0.086 0.000 1.187 176 E HN 0.357 nan 8.360 nan 0.000 0.416 177 M N 0.000 119.722 119.600 0.203 0.000 2.572 177 M HA 0.000 4.481 4.480 0.001 0.000 0.227 177 M CA 0.000 55.368 55.300 0.113 0.000 0.988 177 M CB 0.000 32.646 32.600 0.077 0.000 1.302 177 M HN 0.000 nan 8.290 nan 0.000 0.411