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 3gjx_1_C DATA FIRST_RESID 9 DATA SEQUENCE VQFKLVLVGD GGTGKTTFVK RHLTGEFEKK YVATLGVEVH PLVFHTNRGP DATA SEQUENCE IKFNVWDTAG LEKFGGLRDG YYIQAQCAII MFDVTSRVTY KNVPNWHRDL DATA SEQUENCE VRVCENIPIV LCGNKVDIKD RKVKAKSIVF HRKKNLQYYD ISAKSNYNFE DATA SEQUENCE KPFLWLARKL IGDPNLEFVA M 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 175.864 176.094 -0.383 0.000 1.182 9 V CA 0.000 62.143 62.300 -0.261 0.000 1.235 9 V CB 0.000 31.776 31.823 -0.079 0.000 1.184 10 Q N 2.248 121.758 119.800 -0.484 0.000 2.230 10 Q HA 0.695 5.035 4.340 0.000 0.000 0.253 10 Q C -1.503 174.116 176.000 -0.636 0.000 0.919 10 Q CA -0.421 55.156 55.803 -0.376 0.000 0.908 10 Q CB 2.444 31.074 28.738 -0.180 0.000 1.245 10 Q HN 0.594 nan 8.270 nan 0.000 0.437 11 F N 0.951 120.910 119.950 0.016 0.000 2.547 11 F HA 0.308 4.835 4.527 -0.000 0.000 0.316 11 F C -0.045 175.898 175.800 0.238 0.000 1.121 11 F CA -0.896 57.170 58.000 0.110 0.000 0.911 11 F CB 1.616 40.679 39.000 0.104 0.000 1.179 11 F HN 0.256 nan 8.300 nan 0.000 0.443 12 K N 4.472 125.101 120.400 0.382 0.000 2.312 12 K HA 0.535 4.855 4.320 0.000 0.000 0.287 12 K C -1.377 175.412 176.600 0.314 0.000 1.062 12 K CA -0.296 56.179 56.287 0.314 0.000 0.934 12 K CB 0.591 33.173 32.500 0.138 0.000 1.027 12 K HN 0.816 nan 8.250 nan 0.000 0.478 13 L N 6.471 127.911 121.223 0.362 0.000 2.377 13 L HA 0.342 4.683 4.340 0.000 0.000 0.270 13 L C -1.101 175.922 176.870 0.254 0.000 0.991 13 L CA -0.885 54.130 54.840 0.292 0.000 0.851 13 L CB 1.583 43.843 42.059 0.335 0.000 1.218 13 L HN 0.515 nan 8.230 nan 0.000 0.420 14 V N 6.616 126.624 119.914 0.156 0.000 2.583 14 V HA 0.360 4.480 4.120 0.000 0.000 0.287 14 V C -0.452 175.717 176.094 0.125 0.000 1.051 14 V CA -0.288 62.124 62.300 0.186 0.000 1.010 14 V CB 1.597 33.512 31.823 0.154 0.000 0.988 14 V HN 0.719 nan 8.190 nan 0.000 0.478 15 L N 7.960 129.274 121.223 0.151 0.000 2.318 15 L HA 0.621 4.961 4.340 0.000 0.000 0.277 15 L C -0.443 176.420 176.870 -0.012 0.000 1.008 15 L CA -0.497 54.377 54.840 0.056 0.000 0.846 15 L CB 1.555 43.673 42.059 0.098 0.000 1.220 15 L HN 0.740 nan 8.230 nan 0.000 0.423 16 V N 1.409 121.242 119.914 -0.135 0.000 3.103 16 V HA 1.112 5.232 4.120 0.000 0.000 0.318 16 V C -0.015 175.680 176.094 -0.665 0.000 1.114 16 V CA -0.073 61.999 62.300 -0.380 0.000 1.020 16 V CB 1.621 33.283 31.823 -0.268 0.000 1.085 16 V HN 0.860 nan 8.190 nan 0.000 0.446 17 G N 0.354 108.295 108.800 -1.431 0.000 2.353 17 G HA2 0.303 4.263 3.960 0.000 0.000 0.308 17 G HA3 0.303 4.263 3.960 0.000 0.000 0.308 17 G C -1.591 172.828 174.900 -0.802 0.000 1.418 17 G CA -0.586 43.816 45.100 -1.163 0.000 0.966 17 G HN 0.906 nan 8.290 nan 0.000 0.638 18 D N -0.424 119.944 120.400 -0.052 0.000 2.352 18 D HA 0.461 5.102 4.640 0.000 0.000 0.238 18 D C 1.358 177.741 176.300 0.138 0.000 1.286 18 D CA 1.179 55.361 54.000 0.303 0.000 0.923 18 D CB 0.414 41.405 40.800 0.318 0.000 1.146 18 D HN 0.734 nan 8.370 nan 0.000 0.471 19 G N -1.618 107.306 108.800 0.206 0.000 2.491 19 G HA2 0.404 4.364 3.960 0.000 0.000 0.242 19 G HA3 0.404 4.364 3.960 0.000 0.000 0.242 19 G C 0.920 175.804 174.900 -0.026 0.000 1.266 19 G CA -0.005 45.200 45.100 0.176 0.000 0.844 19 G HN 0.760 nan 8.290 nan 0.000 0.571 20 G N 0.757 109.369 108.800 -0.314 0.000 2.168 20 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 20 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 20 G C 1.174 175.870 174.900 -0.340 0.000 0.997 20 G CA 1.089 45.707 45.100 -0.803 0.000 0.708 20 G HN 1.021 nan 8.290 nan 0.000 0.520 21 T N -0.529 113.923 114.554 -0.170 0.000 3.055 21 T HA 0.371 4.721 4.350 0.000 0.000 0.265 21 T C 2.044 176.691 174.700 -0.088 0.000 1.111 21 T CA 2.302 64.347 62.100 -0.091 0.000 1.118 21 T CB -0.376 68.459 68.868 -0.056 0.000 0.909 21 T HN 2.095 nan 8.240 nan 0.000 0.501 22 G N 1.091 109.840 108.800 -0.086 0.000 2.135 22 G HA2 -0.171 3.789 3.960 0.000 0.000 0.183 22 G HA3 -0.171 3.789 3.960 0.000 0.000 0.183 22 G C 0.797 175.733 174.900 0.061 0.000 1.004 22 G CA 0.358 45.452 45.100 -0.010 0.000 0.677 22 G HN 0.446 nan 8.290 nan 0.000 0.512 23 K N -0.384 120.033 120.400 0.029 0.000 2.025 23 K HA -0.039 4.281 4.320 0.000 0.000 0.207 23 K C 2.528 179.216 176.600 0.147 0.000 1.049 23 K CA 1.808 58.144 56.287 0.080 0.000 0.933 23 K CB -0.269 32.241 32.500 0.016 0.000 0.714 23 K HN 0.304 nan 8.250 nan 0.000 0.438 24 T N 0.920 115.524 114.554 0.083 0.000 2.821 24 T HA -0.091 4.259 4.350 0.000 0.000 0.267 24 T C 1.923 176.641 174.700 0.030 0.000 1.046 24 T CA 1.666 63.789 62.100 0.038 0.000 1.139 24 T CB -0.312 68.578 68.868 0.036 0.000 0.871 24 T HN 0.284 nan 8.240 nan 0.000 0.454 25 T N 2.023 116.605 114.554 0.046 0.000 2.746 25 T HA -0.066 4.284 4.350 0.000 0.000 0.267 25 T C 1.537 176.337 174.700 0.166 0.000 1.039 25 T CA 0.937 63.039 62.100 0.003 0.000 1.142 25 T CB -0.522 68.307 68.868 -0.064 0.000 0.866 25 T HN 0.319 nan 8.240 nan 0.000 0.444 26 F N 2.276 122.299 119.950 0.122 0.000 2.046 26 F HA -0.145 4.382 4.527 0.000 0.000 0.297 26 F C 2.324 178.289 175.800 0.275 0.000 1.123 26 F CA 0.896 59.055 58.000 0.265 0.000 1.199 26 F CB -0.859 38.259 39.000 0.197 0.000 0.972 26 F HN -0.087 nan 8.300 nan 0.000 0.474 27 V N 0.350 120.331 119.914 0.112 0.000 2.392 27 V HA -0.335 3.785 4.120 0.000 0.000 0.249 27 V C 2.444 178.476 176.094 -0.103 0.000 1.059 27 V CA 2.319 64.579 62.300 -0.067 0.000 1.051 27 V CB -0.804 30.969 31.823 -0.082 0.000 0.658 27 V HN 0.276 nan 8.190 nan 0.000 0.455 28 K N -0.365 119.989 120.400 -0.075 0.000 2.057 28 K HA -0.136 4.184 4.320 0.000 0.000 0.207 28 K C 2.470 179.067 176.600 -0.005 0.000 1.049 28 K CA 1.140 57.381 56.287 -0.077 0.000 0.931 28 K CB -0.165 32.288 32.500 -0.077 0.000 0.714 28 K HN 0.169 nan 8.250 nan 0.000 0.440 29 R N -0.344 120.206 120.500 0.084 0.000 2.127 29 R HA -0.134 4.206 4.340 0.000 0.000 0.238 29 R C 1.954 178.340 176.300 0.143 0.000 1.134 29 R CA 1.677 57.885 56.100 0.180 0.000 0.975 29 R CB -0.406 30.131 30.300 0.395 0.000 0.865 29 R HN 0.439 nan 8.270 nan 0.000 0.447 30 H N -0.149 118.901 119.070 -0.033 0.000 2.428 30 H HA -0.076 4.480 4.556 0.000 0.000 0.296 30 H C 1.897 177.104 175.328 -0.201 0.000 1.062 30 H CA 1.641 57.552 56.048 -0.228 0.000 1.350 30 H CB 0.138 29.562 29.762 -0.563 0.000 1.403 30 H HN 0.173 nan 8.280 nan 0.000 0.533 31 L N -1.864 119.329 121.223 -0.052 0.000 2.130 31 L HA 0.116 4.456 4.340 0.000 0.000 0.200 31 L C 2.342 179.181 176.870 -0.050 0.000 1.075 31 L CA 1.663 56.457 54.840 -0.077 0.000 0.768 31 L CB -0.993 41.028 42.059 -0.063 0.000 0.933 31 L HN 0.149 nan 8.230 nan 0.000 0.451 32 T N -4.114 110.424 114.554 -0.028 0.000 3.040 32 T HA 0.404 4.754 4.350 0.000 0.000 0.252 32 T C 1.660 176.356 174.700 -0.008 0.000 1.064 32 T CA 0.561 62.650 62.100 -0.019 0.000 1.110 32 T CB -0.017 68.842 68.868 -0.014 0.000 0.921 32 T HN 0.848 nan 8.240 nan 0.000 0.480 33 G N 1.457 110.263 108.800 0.009 0.000 2.176 33 G HA2 -0.190 3.770 3.960 0.000 0.000 0.253 33 G HA3 -0.190 3.770 3.960 0.000 0.000 0.253 33 G C -0.175 174.738 174.900 0.022 0.000 0.979 33 G CA 0.129 45.238 45.100 0.015 0.000 0.641 33 G HN 0.652 nan 8.290 nan 0.000 0.530 34 E N -0.468 119.750 120.200 0.029 0.000 2.283 34 E HA 0.563 4.913 4.350 0.000 0.000 0.271 34 E C -0.745 175.911 176.600 0.093 0.000 1.031 34 E CA -0.893 55.536 56.400 0.047 0.000 0.868 34 E CB 1.348 31.059 29.700 0.019 0.000 1.094 34 E HN 0.231 nan 8.360 nan 0.000 0.401 35 F N 1.880 121.817 119.950 -0.021 0.000 2.332 35 F HA 0.167 4.694 4.527 0.000 0.000 0.368 35 F C 0.261 176.065 175.800 0.007 0.000 1.110 35 F CA -0.974 57.020 58.000 -0.010 0.000 1.087 35 F CB 0.860 39.843 39.000 -0.028 0.000 1.235 35 F HN 0.223 nan 8.300 nan 0.000 0.470 36 E N 4.968 124.829 120.200 -0.565 0.000 2.299 36 E HA 0.108 4.458 4.350 0.000 0.000 0.272 36 E C 0.298 176.517 176.600 -0.636 0.000 1.043 36 E CA 0.401 56.544 56.400 -0.428 0.000 0.895 36 E CB 0.919 30.454 29.700 -0.276 0.000 1.011 36 E HN 0.715 nan 8.360 nan 0.000 0.432 37 K N 2.980 123.248 120.400 -0.220 0.000 2.323 37 K HA 0.100 4.420 4.320 0.000 0.000 0.197 37 K C 0.119 176.719 176.600 0.001 0.000 1.043 37 K CA 0.354 56.622 56.287 -0.031 0.000 0.997 37 K CB 0.304 32.881 32.500 0.128 0.000 0.807 37 K HN 0.347 nan 8.250 nan 0.000 0.497 38 K N 0.759 121.153 120.400 -0.010 0.000 2.126 38 K HA 0.067 4.387 4.320 0.000 0.000 0.257 38 K C -0.786 175.880 176.600 0.110 0.000 1.007 38 K CA -0.522 55.793 56.287 0.047 0.000 0.928 38 K CB 0.632 33.144 32.500 0.021 0.000 1.013 38 K HN -0.152 nan 8.250 nan 0.000 0.473 39 Y N 1.982 122.277 120.300 -0.009 0.000 2.587 39 Y HA 0.259 4.809 4.550 0.000 0.000 0.328 39 Y C -1.130 174.775 175.900 0.009 0.000 0.980 39 Y CA -1.353 56.749 58.100 0.002 0.000 1.272 39 Y CB 0.582 39.059 38.460 0.028 0.000 1.094 39 Y HN 0.200 nan 8.280 nan 0.000 0.503 40 V N 6.954 126.855 119.914 -0.022 0.000 2.318 40 V HA 0.780 4.900 4.120 0.000 0.000 0.271 40 V C 0.066 176.060 176.094 -0.166 0.000 1.030 40 V CA -0.387 61.805 62.300 -0.180 0.000 0.844 40 V CB -0.085 31.685 31.823 -0.089 0.000 1.015 40 V HN 0.985 nan 8.190 nan 0.000 0.460 41 A N 5.312 127.914 122.820 -0.363 0.000 2.565 41 A HA 0.400 4.720 4.320 0.000 0.000 0.237 41 A C 0.761 178.318 177.584 -0.046 0.000 1.053 41 A CA 0.497 52.476 52.037 -0.097 0.000 0.755 41 A CB -0.273 18.721 19.000 -0.011 0.000 0.980 41 A HN 0.967 nan 8.150 nan 0.000 0.506 42 T N 2.687 117.291 114.554 0.084 0.000 2.907 42 T HA 0.417 4.767 4.350 0.000 0.000 0.298 42 T C -0.032 174.666 174.700 -0.004 0.000 1.017 42 T CA 0.196 62.316 62.100 0.032 0.000 1.118 42 T CB 0.288 69.207 68.868 0.085 0.000 0.948 42 T HN 0.398 nan 8.240 nan 0.000 0.531 43 L N 3.302 124.483 121.223 -0.071 0.000 2.301 43 L HA 0.506 4.846 4.340 0.000 0.000 0.278 43 L C 1.319 178.211 176.870 0.036 0.000 1.022 43 L CA -0.052 54.735 54.840 -0.088 0.000 0.854 43 L CB 0.521 42.453 42.059 -0.212 0.000 1.226 43 L HN 1.010 nan 8.230 nan 0.000 0.429 44 G N 2.718 111.614 108.800 0.160 0.000 3.181 44 G HA2 -0.286 3.674 3.960 0.000 0.000 0.322 44 G HA3 -0.286 3.674 3.960 0.000 0.000 0.322 44 G C -0.131 174.754 174.900 -0.024 0.000 1.246 44 G CA 0.357 45.579 45.100 0.203 0.000 0.989 44 G HN 0.657 nan 8.290 nan 0.000 0.607 45 V N 1.196 120.979 119.914 -0.219 0.000 3.147 45 V HA 0.739 4.859 4.120 0.000 0.000 0.306 45 V C -1.724 174.220 176.094 -0.250 0.000 1.209 45 V CA 0.004 62.095 62.300 -0.348 0.000 1.023 45 V CB 2.038 33.368 31.823 -0.823 0.000 1.059 45 V HN 0.922 nan 8.190 nan 0.000 0.435 46 E N 3.295 123.381 120.200 -0.190 0.000 2.281 46 E HA 0.366 4.716 4.350 0.000 0.000 0.266 46 E C -1.465 174.991 176.600 -0.240 0.000 0.893 46 E CA -0.613 55.666 56.400 -0.202 0.000 0.798 46 E CB 2.562 32.253 29.700 -0.014 0.000 1.245 46 E HN 0.474 nan 8.360 nan 0.000 0.410 47 V N 3.915 123.525 119.914 -0.507 0.000 2.455 47 V HA 0.138 4.258 4.120 0.000 0.000 0.273 47 V C -1.206 174.629 176.094 -0.431 0.000 1.045 47 V CA 0.065 62.059 62.300 -0.510 0.000 0.976 47 V CB -0.001 31.402 31.823 -0.700 0.000 0.993 47 V HN 0.632 nan 8.190 nan 0.000 0.475 48 H N 7.385 126.404 119.070 -0.085 0.000 2.860 48 H HA 0.439 4.995 4.556 0.000 0.000 0.312 48 H C -2.526 172.802 175.328 0.000 0.000 0.995 48 H CA -1.873 54.149 56.048 -0.044 0.000 1.311 48 H CB 1.517 31.260 29.762 -0.031 0.000 1.478 48 H HN 0.496 nan 8.280 nan 0.000 0.508 49 P HA 0.024 nan 4.420 nan 0.000 0.267 49 P C -0.606 176.689 177.300 -0.008 0.000 1.209 49 P CA 0.162 63.289 63.100 0.045 0.000 0.763 49 P CB 1.143 32.839 31.700 -0.007 0.000 0.816 50 L N 3.907 125.115 121.223 -0.026 0.000 2.362 50 L HA 0.484 4.824 4.340 0.000 0.000 0.275 50 L C 0.217 176.874 176.870 -0.355 0.000 0.998 50 L CA -1.181 53.501 54.840 -0.262 0.000 0.820 50 L CB 2.300 44.130 42.059 -0.382 0.000 1.270 50 L HN 0.185 nan 8.230 nan 0.000 0.415 51 V N -0.536 119.047 119.914 -0.552 0.000 2.513 51 V HA 0.651 4.771 4.120 0.000 0.000 0.299 51 V C -0.822 174.811 176.094 -0.768 0.000 1.035 51 V CA -0.629 61.399 62.300 -0.454 0.000 0.889 51 V CB 1.535 33.217 31.823 -0.235 0.000 0.988 51 V HN 0.456 nan 8.190 nan 0.000 0.440 52 F N 2.081 121.903 119.950 -0.213 0.000 2.551 52 F HA 0.533 5.060 4.527 -0.000 0.000 0.316 52 F C 0.082 175.795 175.800 -0.145 0.000 1.089 52 F CA -0.587 57.201 58.000 -0.352 0.000 0.915 52 F CB 1.840 40.330 39.000 -0.851 0.000 1.186 52 F HN 0.694 nan 8.300 nan 0.000 0.456 53 H N 1.557 120.625 119.070 -0.002 0.000 2.488 53 H HA 0.452 5.008 4.556 0.000 0.000 0.322 53 H C -0.670 174.749 175.328 0.151 0.000 1.078 53 H CA -0.144 55.937 56.048 0.055 0.000 1.260 53 H CB 1.643 31.422 29.762 0.029 0.000 1.425 53 H HN 0.827 nan 8.280 nan 0.000 0.471 54 T N 1.458 115.898 114.554 -0.190 0.000 2.926 54 T HA 0.073 4.423 4.350 0.000 0.000 0.289 54 T C 1.446 176.056 174.700 -0.150 0.000 1.054 54 T CA -0.855 61.249 62.100 0.006 0.000 1.015 54 T CB 1.260 70.213 68.868 0.141 0.000 1.167 54 T HN 0.722 nan 8.240 nan 0.000 0.526 55 N N 1.752 120.437 118.700 -0.026 0.000 2.133 55 N HA -0.252 4.488 4.740 0.000 0.000 0.193 55 N C 1.330 176.803 175.510 -0.060 0.000 1.012 55 N CA 1.451 54.483 53.050 -0.029 0.000 0.871 55 N CB -0.464 38.023 38.487 -0.001 0.000 1.011 55 N HN 0.708 nan 8.380 nan 0.000 0.435 56 R N -0.082 120.380 120.500 -0.064 0.000 2.312 56 R HA 0.323 4.663 4.340 0.000 0.000 0.205 56 R C 0.790 177.046 176.300 -0.072 0.000 0.904 56 R CA 0.465 56.536 56.100 -0.048 0.000 1.052 56 R CB 0.587 30.876 30.300 -0.020 0.000 1.014 56 R HN 0.410 nan 8.270 nan 0.000 0.503 57 G N 0.968 109.667 108.800 -0.169 0.000 2.369 57 G HA2 -0.037 3.923 3.960 0.000 0.000 0.295 57 G HA3 -0.037 3.923 3.960 0.000 0.000 0.295 57 G C -3.202 171.592 174.900 -0.178 0.000 1.298 57 G CA -1.265 43.736 45.100 -0.166 0.000 0.940 57 G HN -0.228 nan 8.290 nan 0.000 0.536 58 P HA 0.558 nan 4.420 nan 0.000 0.278 58 P C -0.495 176.822 177.300 0.027 0.000 1.238 58 P CA -0.460 62.683 63.100 0.071 0.000 0.794 58 P CB 1.171 32.946 31.700 0.125 0.000 0.955 59 I N 2.484 123.076 120.570 0.037 0.000 2.498 59 I HA 0.374 4.544 4.170 0.000 0.000 0.290 59 I C -0.646 175.441 176.117 -0.050 0.000 1.032 59 I CA -1.031 60.268 61.300 -0.002 0.000 1.073 59 I CB 1.758 39.775 38.000 0.027 0.000 1.251 59 I HN 0.284 nan 8.210 nan 0.000 0.426 60 K N 7.018 127.349 120.400 -0.116 0.000 2.394 60 K HA 0.469 4.789 4.320 0.000 0.000 0.260 60 K C -1.767 174.794 176.600 -0.066 0.000 0.967 60 K CA -0.401 55.838 56.287 -0.080 0.000 0.855 60 K CB 1.042 33.510 32.500 -0.053 0.000 1.101 60 K HN 0.291 nan 8.250 nan 0.000 0.433 61 F N 2.993 123.066 119.950 0.205 0.000 2.385 61 F HA 0.295 4.822 4.527 0.000 0.000 0.360 61 F C 0.421 176.342 175.800 0.202 0.000 1.122 61 F CA -0.847 57.318 58.000 0.275 0.000 1.090 61 F CB 1.040 40.259 39.000 0.365 0.000 1.150 61 F HN 0.399 nan 8.300 nan 0.000 0.472 62 N N 3.515 122.461 118.700 0.410 0.000 2.482 62 N HA 0.116 4.856 4.740 0.000 0.000 0.242 62 N C -0.687 175.101 175.510 0.465 0.000 1.100 62 N CA -0.048 53.212 53.050 0.350 0.000 0.946 62 N CB 1.177 39.858 38.487 0.323 0.000 1.227 62 N HN 0.216 nan 8.380 nan 0.000 0.508 63 V N 3.022 123.163 119.914 0.378 0.000 2.387 63 V HA 0.024 4.144 4.120 0.000 0.000 0.260 63 V C 0.008 176.326 176.094 0.374 0.000 1.054 63 V CA -0.570 61.962 62.300 0.386 0.000 0.967 63 V CB -0.334 31.671 31.823 0.303 0.000 1.036 63 V HN 0.515 nan 8.190 nan 0.000 0.481 64 W N 3.526 124.918 121.300 0.154 0.000 2.081 64 W HA 0.254 4.914 4.660 0.000 0.000 0.433 64 W C 0.632 177.202 176.519 0.085 0.000 0.876 64 W CA -1.001 56.403 57.345 0.100 0.000 1.631 64 W CB -0.201 29.320 29.460 0.102 0.000 1.757 64 W HN 0.543 nan 8.180 nan 0.000 0.298 65 D N 2.557 123.092 120.400 0.226 0.000 2.348 65 D HA 0.012 4.652 4.640 0.000 0.000 0.259 65 D C 0.560 176.919 176.300 0.099 0.000 1.296 65 D CA 0.291 54.385 54.000 0.158 0.000 0.931 65 D CB 0.457 41.337 40.800 0.132 0.000 1.067 65 D HN 0.203 nan 8.370 nan 0.000 0.503 66 T N 0.498 115.119 114.554 0.113 0.000 2.902 66 T HA 0.698 5.048 4.350 0.000 0.000 0.280 66 T C 0.265 175.030 174.700 0.107 0.000 0.992 66 T CA -1.029 61.129 62.100 0.097 0.000 1.015 66 T CB 1.545 70.545 68.868 0.221 0.000 1.044 66 T HN 0.343 nan 8.240 nan 0.000 0.520 67 A N 0.488 123.410 122.820 0.170 0.000 2.363 67 A HA 0.621 4.941 4.320 0.000 0.000 0.270 67 A C 1.362 179.109 177.584 0.270 0.000 1.121 67 A CA -0.292 51.879 52.037 0.223 0.000 0.800 67 A CB 0.043 19.216 19.000 0.287 0.000 1.052 67 A HN 1.158 nan 8.150 nan 0.000 0.493 68 G N 1.673 110.618 108.800 0.241 0.000 2.744 68 G HA2 0.246 4.206 3.960 0.000 0.000 0.211 68 G HA3 0.246 4.206 3.960 0.000 0.000 0.211 68 G C 0.522 175.683 174.900 0.436 0.000 1.146 68 G CA -0.179 45.108 45.100 0.310 0.000 0.787 68 G HN 0.580 nan 8.290 nan 0.000 0.534 69 L N 1.263 122.698 121.223 0.353 0.000 2.416 69 L HA 0.132 4.472 4.340 0.000 0.000 0.272 69 L C 1.802 178.784 176.870 0.186 0.000 1.161 69 L CA -0.494 54.503 54.840 0.262 0.000 0.845 69 L CB 1.413 43.625 42.059 0.256 0.000 1.119 69 L HN 0.157 nan 8.230 nan 0.000 0.464 70 E N 3.347 123.604 120.200 0.094 0.000 2.038 70 E HA -0.233 4.117 4.350 0.000 0.000 0.195 70 E C 1.617 178.195 176.600 -0.035 0.000 1.000 70 E CA 1.800 58.224 56.400 0.039 0.000 0.803 70 E CB 0.215 29.912 29.700 -0.005 0.000 0.750 70 E HN 0.548 nan 8.360 nan 0.000 0.448 71 K N -0.880 119.396 120.400 -0.207 0.000 2.211 71 K HA -0.134 4.186 4.320 0.000 0.000 0.204 71 K C 1.205 177.630 176.600 -0.291 0.000 1.047 71 K CA 1.106 57.175 56.287 -0.364 0.000 0.935 71 K CB -0.105 32.011 32.500 -0.639 0.000 0.728 71 K HN 0.111 nan 8.250 nan 0.000 0.452 72 F N -1.052 118.962 119.950 0.108 0.000 2.668 72 F HA 0.270 4.797 4.527 0.000 0.000 0.301 72 F C 1.733 177.629 175.800 0.160 0.000 1.106 72 F CA -0.729 57.340 58.000 0.116 0.000 1.289 72 F CB -0.217 38.845 39.000 0.103 0.000 1.006 72 F HN -0.062 nan 8.300 nan 0.000 0.535 73 G N 0.687 109.660 108.800 0.288 0.000 2.505 73 G HA2 0.080 4.040 3.960 0.000 0.000 0.220 73 G HA3 0.080 4.040 3.960 0.000 0.000 0.220 73 G C 1.526 176.630 174.900 0.340 0.000 1.145 73 G CA 1.038 46.319 45.100 0.301 0.000 0.761 73 G HN 0.714 nan 8.290 nan 0.000 0.571 74 G N -0.113 108.847 108.800 0.267 0.000 2.531 74 G HA2 -0.304 3.656 3.960 0.000 0.000 0.274 74 G HA3 -0.304 3.656 3.960 0.000 0.000 0.274 74 G C 0.932 175.881 174.900 0.082 0.000 1.159 74 G CA 0.233 45.486 45.100 0.254 0.000 0.969 74 G HN 0.734 nan 8.290 nan 0.000 0.554 75 L N 2.145 123.285 121.223 -0.139 0.000 2.610 75 L HA 0.146 4.486 4.340 0.000 0.000 0.232 75 L C 2.122 178.643 176.870 -0.581 0.000 1.149 75 L CA 0.978 55.507 54.840 -0.518 0.000 0.872 75 L CB -0.529 41.026 42.059 -0.839 0.000 0.992 75 L HN 0.630 nan 8.230 nan 0.000 0.447 76 R N 0.609 120.934 120.500 -0.292 0.000 3.657 76 R HA -0.333 4.007 4.340 0.000 0.000 0.533 76 R C 1.310 177.328 176.300 -0.469 0.000 0.241 76 R CA 1.960 57.981 56.100 -0.132 0.000 1.659 76 R CB -1.456 28.802 30.300 -0.070 0.000 0.920 76 R HN 0.431 nan 8.270 nan 0.000 0.599 77 D N 0.512 120.596 120.400 -0.527 0.000 2.239 77 D HA -0.119 4.521 4.640 0.000 0.000 0.202 77 D C 1.688 177.639 176.300 -0.583 0.000 0.993 77 D CA 1.653 55.159 54.000 -0.824 0.000 0.874 77 D CB -0.711 39.956 40.800 -0.222 0.000 0.922 77 D HN 0.664 nan 8.370 nan 0.000 0.464 78 G N -0.352 108.184 108.800 -0.440 0.000 2.475 78 G HA2 -0.322 3.638 3.960 0.000 0.000 0.220 78 G HA3 -0.322 3.638 3.960 0.000 0.000 0.220 78 G C 1.042 175.774 174.900 -0.280 0.000 1.125 78 G CA 0.824 45.723 45.100 -0.334 0.000 0.755 78 G HN 0.313 nan 8.290 nan 0.000 0.565 79 Y N -0.303 119.892 120.300 -0.175 0.000 2.373 79 Y HA 0.025 4.575 4.550 0.000 0.000 0.293 79 Y C 2.512 178.283 175.900 -0.216 0.000 1.129 79 Y CA 0.136 58.177 58.100 -0.099 0.000 1.226 79 Y CB -0.550 38.019 38.460 0.181 0.000 1.000 79 Y HN 0.232 nan 8.280 nan 0.000 0.549 80 Y N -0.213 120.099 120.300 0.020 0.000 2.293 80 Y HA -0.061 4.489 4.550 0.000 0.000 0.291 80 Y C 1.286 177.117 175.900 -0.116 0.000 1.137 80 Y CA -0.712 57.359 58.100 -0.049 0.000 1.202 80 Y CB -1.324 37.149 38.460 0.022 0.000 0.990 80 Y HN -0.061 nan 8.280 nan 0.000 0.537 81 I N 2.116 122.707 120.570 0.034 0.000 3.089 81 I HA -0.366 3.804 4.170 0.000 0.000 0.321 81 I C 0.986 177.072 176.117 -0.052 0.000 1.222 81 I CA 1.191 62.486 61.300 -0.008 0.000 1.452 81 I CB 0.011 37.993 38.000 -0.030 0.000 1.321 81 I HN 0.469 nan 8.210 nan 0.000 0.539 82 Q N 1.768 121.560 119.800 -0.013 0.000 2.374 82 Q HA -0.223 4.117 4.340 0.000 0.000 0.218 82 Q C 0.290 176.283 176.000 -0.012 0.000 0.691 82 Q CA 0.677 56.475 55.803 -0.009 0.000 1.340 82 Q CB -1.126 27.603 28.738 -0.015 0.000 1.498 82 Q HN 0.867 nan 8.270 nan 0.000 0.739 83 A N 0.545 123.349 122.820 -0.026 0.000 2.466 83 A HA 0.139 4.459 4.320 0.000 0.000 0.238 83 A C 0.816 178.438 177.584 0.063 0.000 1.074 83 A CA 0.710 52.744 52.037 -0.005 0.000 0.774 83 A CB 0.330 19.325 19.000 -0.009 0.000 1.015 83 A HN 0.391 nan 8.150 nan 0.000 0.498 84 Q N -0.888 118.985 119.800 0.122 0.000 2.214 84 Q HA 0.277 4.617 4.340 0.000 0.000 0.229 84 Q C -0.293 175.777 176.000 0.116 0.000 0.835 84 Q CA 0.497 56.394 55.803 0.156 0.000 0.953 84 Q CB 0.602 29.525 28.738 0.308 0.000 1.131 84 Q HN 1.003 nan 8.270 nan 0.000 0.501 85 C N -3.335 116.035 119.300 0.116 0.000 3.176 85 C HA 0.914 5.374 4.460 0.000 0.000 0.343 85 C C -1.481 173.556 174.990 0.079 0.000 1.332 85 C CA -0.959 58.119 59.018 0.099 0.000 1.200 85 C CB 0.873 28.682 27.740 0.116 0.000 1.440 85 C HN 0.183 nan 8.230 nan 0.000 0.458 86 A N 0.317 123.171 122.820 0.055 0.000 2.610 86 A HA 0.887 5.207 4.320 0.000 0.000 0.291 86 A C -1.688 175.884 177.584 -0.020 0.000 1.086 86 A CA -0.573 51.472 52.037 0.012 0.000 0.677 86 A CB 0.995 19.980 19.000 -0.025 0.000 1.278 86 A HN 1.291 nan 8.150 nan 0.000 0.414 87 I N 1.633 122.167 120.570 -0.060 0.000 2.411 87 I HA 0.339 4.509 4.170 0.000 0.000 0.284 87 I C -0.873 175.191 176.117 -0.087 0.000 1.012 87 I CA -0.235 60.999 61.300 -0.110 0.000 1.119 87 I CB 1.449 39.327 38.000 -0.204 0.000 1.261 87 I HN 0.475 nan 8.210 nan 0.000 0.448 88 I N 6.530 127.079 120.570 -0.035 0.000 2.371 88 I HA 0.327 4.497 4.170 0.000 0.000 0.290 88 I C 0.005 176.129 176.117 0.011 0.000 1.028 88 I CA -0.035 61.260 61.300 -0.008 0.000 1.345 88 I CB 1.270 39.335 38.000 0.109 0.000 1.407 88 I HN 0.564 nan 8.210 nan 0.000 0.501 89 M N 8.343 127.908 119.600 -0.059 0.000 2.528 89 M HA 0.634 5.114 4.480 0.000 0.000 0.321 89 M C -1.276 175.096 176.300 0.120 0.000 1.153 89 M CA -0.397 54.872 55.300 -0.051 0.000 0.951 89 M CB 1.575 34.065 32.600 -0.184 0.000 1.705 89 M HN 0.509 nan 8.290 nan 0.000 0.451 90 F N 0.075 120.013 119.950 -0.021 0.000 2.692 90 F HA 0.751 5.278 4.527 0.000 0.000 0.320 90 F C -1.602 174.215 175.800 0.028 0.000 1.123 90 F CA -1.157 56.864 58.000 0.035 0.000 0.961 90 F CB 1.001 40.081 39.000 0.135 0.000 1.383 90 F HN 0.454 nan 8.300 nan 0.000 0.483 91 D N 1.010 121.485 120.400 0.124 0.000 2.425 91 D HA 0.289 4.929 4.640 0.000 0.000 0.240 91 D C 0.706 177.061 176.300 0.091 0.000 1.080 91 D CA -0.644 53.356 54.000 0.000 0.000 0.836 91 D CB 2.053 42.870 40.800 0.028 0.000 1.125 91 D HN 0.680 nan 8.370 nan 0.000 0.525 92 V N 2.034 121.941 119.914 -0.012 0.000 3.241 92 V HA -0.077 4.043 4.120 0.000 0.000 0.269 92 V C 1.583 177.716 176.094 0.064 0.000 1.151 92 V CA 1.932 64.276 62.300 0.074 0.000 1.158 92 V CB -1.418 30.418 31.823 0.021 0.000 0.764 92 V HN 0.686 nan 8.190 nan 0.000 0.508 93 T N -3.372 111.210 114.554 0.046 0.000 3.088 93 T HA 0.128 4.478 4.350 0.000 0.000 0.259 93 T C 0.990 175.725 174.700 0.060 0.000 1.122 93 T CA 0.824 62.949 62.100 0.041 0.000 1.095 93 T CB -0.060 68.823 68.868 0.026 0.000 0.930 93 T HN 0.502 nan 8.240 nan 0.000 0.508 94 S N 0.169 115.924 115.700 0.091 0.000 2.718 94 S HA 0.479 4.949 4.470 0.000 0.000 0.294 94 S C 0.783 175.466 174.600 0.137 0.000 1.157 94 S CA -0.921 57.339 58.200 0.100 0.000 1.121 94 S CB 0.782 64.037 63.200 0.093 0.000 1.015 94 S HN 0.286 nan 8.310 nan 0.000 0.479 95 R N 2.442 123.007 120.500 0.108 0.000 2.117 95 R HA -0.076 4.264 4.340 0.000 0.000 0.243 95 R C 1.960 178.336 176.300 0.126 0.000 1.143 95 R CA 1.539 57.710 56.100 0.118 0.000 0.968 95 R CB -0.634 29.713 30.300 0.079 0.000 0.863 95 R HN 0.542 nan 8.270 nan 0.000 0.444 96 V N 0.785 120.758 119.914 0.098 0.000 2.392 96 V HA -0.295 3.825 4.120 0.000 0.000 0.249 96 V C 2.435 178.589 176.094 0.100 0.000 1.059 96 V CA 2.321 64.669 62.300 0.079 0.000 1.051 96 V CB -0.891 30.975 31.823 0.070 0.000 0.658 96 V HN 0.645 nan 8.190 nan 0.000 0.455 97 T N -2.321 112.328 114.554 0.158 0.000 2.812 97 T HA -0.252 4.098 4.350 0.000 0.000 0.264 97 T C 1.867 176.679 174.700 0.186 0.000 1.042 97 T CA 1.638 63.862 62.100 0.208 0.000 1.140 97 T CB -0.582 68.434 68.868 0.246 0.000 0.870 97 T HN 0.461 nan 8.240 nan 0.000 0.445 98 Y N 2.657 122.952 120.300 -0.008 0.000 2.097 98 Y HA -0.051 4.499 4.550 0.000 0.000 0.282 98 Y C 2.373 178.105 175.900 -0.279 0.000 1.152 98 Y CA 1.596 59.479 58.100 -0.362 0.000 1.136 98 Y CB -0.460 37.728 38.460 -0.453 0.000 0.975 98 Y HN 0.124 nan 8.280 nan 0.000 0.498 99 K N -0.172 120.083 120.400 -0.241 0.000 2.218 99 K HA -0.212 4.108 4.320 0.000 0.000 0.205 99 K C 1.482 177.909 176.600 -0.289 0.000 1.046 99 K CA 1.379 57.486 56.287 -0.300 0.000 0.933 99 K CB -0.224 32.211 32.500 -0.109 0.000 0.728 99 K HN 0.359 nan 8.250 nan 0.000 0.454 100 N N 0.270 118.867 118.700 -0.173 0.000 2.463 100 N HA -0.039 4.701 4.740 0.000 0.000 0.181 100 N C 1.565 176.988 175.510 -0.144 0.000 1.078 100 N CA 0.298 53.265 53.050 -0.138 0.000 0.902 100 N CB 0.068 38.550 38.487 -0.008 0.000 0.970 100 N HN -0.086 nan 8.380 nan 0.000 0.451 101 V N 2.268 122.055 119.914 -0.211 0.000 2.250 101 V HA -0.235 3.885 4.120 0.000 0.000 0.253 101 V C -0.619 175.226 176.094 -0.414 0.000 1.065 101 V CA 2.007 64.150 62.300 -0.263 0.000 1.039 101 V CB -1.540 29.884 31.823 -0.664 0.000 0.647 101 V HN 0.239 nan 8.190 nan 0.000 0.446 102 P HA -0.103 nan 4.420 nan 0.000 0.218 102 P C 1.237 178.473 177.300 -0.106 0.000 1.148 102 P CA 1.370 64.194 63.100 -0.461 0.000 0.822 102 P CB -0.190 31.305 31.700 -0.341 0.000 0.784 103 N N -1.282 117.305 118.700 -0.188 0.000 2.084 103 N HA -0.160 4.580 4.740 0.000 0.000 0.190 103 N C 1.721 177.144 175.510 -0.145 0.000 1.030 103 N CA 1.249 54.173 53.050 -0.210 0.000 0.849 103 N CB -1.090 37.172 38.487 -0.376 0.000 1.012 103 N HN 0.345 nan 8.380 nan 0.000 0.423 104 W N 0.812 122.106 121.300 -0.011 0.000 2.363 104 W HA -0.131 4.529 4.660 0.000 0.000 0.296 104 W C 2.560 179.093 176.519 0.023 0.000 1.212 104 W CA 1.052 58.413 57.345 0.025 0.000 1.260 104 W CB -0.632 28.838 29.460 0.017 0.000 1.131 104 W HN 0.339 nan 8.180 nan 0.000 0.530 105 H N 0.519 119.693 119.070 0.175 0.000 2.357 105 H HA -0.131 4.425 4.556 0.000 0.000 0.301 105 H C 2.408 177.811 175.328 0.124 0.000 1.082 105 H CA 2.339 58.486 56.048 0.165 0.000 1.342 105 H CB -0.178 29.770 29.762 0.311 0.000 1.389 105 H HN -0.021 nan 8.280 nan 0.000 0.511 106 R N 0.404 120.978 120.500 0.124 0.000 2.097 106 R HA -0.171 4.169 4.340 0.000 0.000 0.236 106 R C 1.556 177.860 176.300 0.007 0.000 1.135 106 R CA 2.262 58.389 56.100 0.046 0.000 0.934 106 R CB -0.361 29.977 30.300 0.062 0.000 0.846 106 R HN 0.386 nan 8.270 nan 0.000 0.431 107 D N 0.676 121.118 120.400 0.069 0.000 2.116 107 D HA -0.200 4.440 4.640 0.000 0.000 0.193 107 D C 1.883 178.292 176.300 0.181 0.000 0.998 107 D CA 1.214 55.322 54.000 0.180 0.000 0.836 107 D CB -0.360 40.643 40.800 0.337 0.000 0.951 107 D HN 0.208 nan 8.370 nan 0.000 0.449 108 L N 0.740 121.938 121.223 -0.042 0.000 2.017 108 L HA -0.130 4.210 4.340 0.000 0.000 0.208 108 L C 2.350 179.137 176.870 -0.139 0.000 1.073 108 L CA 1.427 56.090 54.840 -0.294 0.000 0.745 108 L CB -0.566 41.254 42.059 -0.398 0.000 0.894 108 L HN 0.098 nan 8.230 nan 0.000 0.432 109 V N -3.206 116.595 119.914 -0.189 0.000 2.788 109 V HA -0.059 4.061 4.120 0.000 0.000 0.251 109 V C 2.452 178.513 176.094 -0.054 0.000 1.068 109 V CA 1.070 63.277 62.300 -0.155 0.000 1.090 109 V CB -0.898 30.759 31.823 -0.278 0.000 0.710 109 V HN 0.410 nan 8.190 nan 0.000 0.467 110 R N 0.284 120.770 120.500 -0.025 0.000 2.241 110 R HA -0.006 4.334 4.340 0.000 0.000 0.224 110 R C 2.007 178.331 176.300 0.039 0.000 1.101 110 R CA 1.490 57.599 56.100 0.015 0.000 0.995 110 R CB -0.321 29.996 30.300 0.029 0.000 0.870 110 R HN 0.568 nan 8.270 nan 0.000 0.463 111 V N -0.924 119.029 119.914 0.065 0.000 2.922 111 V HA 0.007 4.127 4.120 0.000 0.000 0.242 111 V C 0.632 176.757 176.094 0.053 0.000 1.094 111 V CA 0.567 62.919 62.300 0.087 0.000 1.106 111 V CB 0.753 32.694 31.823 0.197 0.000 0.799 111 V HN 0.220 nan 8.190 nan 0.000 0.474 112 C N 1.152 120.467 119.300 0.024 0.000 2.294 112 C HA 0.456 4.916 4.460 0.000 0.000 0.319 112 C C 1.509 176.497 174.990 -0.002 0.000 1.164 112 C CA -0.790 58.234 59.018 0.009 0.000 1.497 112 C CB 0.548 28.285 27.740 -0.005 0.000 2.061 112 C HN 0.533 nan 8.230 nan 0.000 0.438 113 E N 2.395 122.601 120.200 0.010 0.000 2.000 113 E HA -0.158 4.192 4.350 0.000 0.000 0.199 113 E C 0.930 177.541 176.600 0.018 0.000 1.011 113 E CA 1.452 57.859 56.400 0.012 0.000 0.836 113 E CB 0.116 29.826 29.700 0.017 0.000 0.778 113 E HN 0.739 nan 8.360 nan 0.000 0.462 114 N N 0.250 118.965 118.700 0.025 0.000 2.626 114 N HA 0.233 4.973 4.740 0.000 0.000 0.249 114 N C -1.208 174.323 175.510 0.037 0.000 1.021 114 N CA -0.225 52.845 53.050 0.033 0.000 0.886 114 N CB 0.409 38.914 38.487 0.029 0.000 1.149 114 N HN 0.256 nan 8.380 nan 0.000 0.517 115 I N -0.267 120.331 120.570 0.046 0.000 2.828 115 I HA 0.687 4.857 4.170 0.000 0.000 0.302 115 I C -2.791 173.379 176.117 0.089 0.000 1.101 115 I CA -2.631 58.701 61.300 0.052 0.000 1.031 115 I CB 2.091 40.120 38.000 0.048 0.000 1.231 115 I HN 0.119 nan 8.210 nan 0.000 0.427 116 P HA 0.423 nan 4.420 nan 0.000 0.271 116 P C -0.978 176.484 177.300 0.270 0.000 1.220 116 P CA 0.217 63.447 63.100 0.216 0.000 0.768 116 P CB 0.556 32.301 31.700 0.075 0.000 0.848 117 I N 2.893 123.646 120.570 0.305 0.000 2.499 117 I HA 0.277 4.447 4.170 0.000 0.000 0.288 117 I C -0.449 175.684 176.117 0.026 0.000 1.048 117 I CA -1.104 60.292 61.300 0.160 0.000 1.062 117 I CB 2.255 40.342 38.000 0.145 0.000 1.238 117 I HN -0.023 nan 8.210 nan 0.000 0.426 118 V N 6.334 126.218 119.914 -0.049 0.000 2.532 118 V HA 0.397 4.517 4.120 0.000 0.000 0.295 118 V C -0.310 175.715 176.094 -0.115 0.000 1.041 118 V CA -0.717 61.446 62.300 -0.229 0.000 0.926 118 V CB 2.117 33.803 31.823 -0.229 0.000 0.992 118 V HN 0.391 nan 8.190 nan 0.000 0.457 119 L N 4.709 125.873 121.223 -0.098 0.000 2.307 119 L HA 0.654 4.994 4.340 0.000 0.000 0.284 119 L C -0.606 176.280 176.870 0.028 0.000 1.023 119 L CA 0.180 55.084 54.840 0.106 0.000 0.810 119 L CB 1.069 43.301 42.059 0.288 0.000 1.231 119 L HN 0.808 nan 8.230 nan 0.000 0.423 120 C N 3.634 122.939 119.300 0.009 0.000 2.364 120 C HA 0.727 5.187 4.460 0.000 0.000 0.324 120 C C 0.610 175.322 174.990 -0.464 0.000 1.234 120 C CA -1.058 57.791 59.018 -0.281 0.000 1.417 120 C CB 0.880 28.381 27.740 -0.398 0.000 2.101 120 C HN 0.986 nan 8.230 nan 0.000 0.466 121 G N 2.837 111.286 108.800 -0.586 0.000 2.350 121 G HA2 0.385 4.345 3.960 0.000 0.000 0.306 121 G HA3 0.385 4.345 3.960 0.000 0.000 0.306 121 G C -0.401 174.190 174.900 -0.515 0.000 1.094 121 G CA 0.072 44.528 45.100 -1.074 0.000 0.953 121 G HN 0.719 nan 8.290 nan 0.000 0.420 122 N N 1.302 119.719 118.700 -0.471 0.000 2.495 122 N HA 0.287 5.027 4.740 0.000 0.000 0.280 122 N C 0.533 175.969 175.510 -0.125 0.000 1.168 122 N CA -0.453 52.460 53.050 -0.228 0.000 0.978 122 N CB 0.536 38.907 38.487 -0.194 0.000 1.191 122 N HN 0.554 nan 8.380 nan 0.000 0.497 123 K N -0.329 120.050 120.400 -0.035 0.000 3.299 123 K HA -0.107 4.213 4.320 0.000 0.000 0.284 123 K C 0.619 177.202 176.600 -0.029 0.000 1.235 123 K CA 0.710 56.989 56.287 -0.013 0.000 0.833 123 K CB -2.356 30.138 32.500 -0.009 0.000 1.330 123 K HN 0.422 nan 8.250 nan 0.000 0.510 124 V N -1.569 118.327 119.914 -0.029 0.000 3.380 124 V HA -0.134 3.986 4.120 0.000 0.000 0.268 124 V C 1.960 177.995 176.094 -0.097 0.000 1.168 124 V CA 1.698 63.966 62.300 -0.053 0.000 1.156 124 V CB -0.255 31.546 31.823 -0.036 0.000 0.785 124 V HN 0.417 nan 8.190 nan 0.000 0.487 125 D N 0.786 121.134 120.400 -0.086 0.000 2.277 125 D HA -0.050 4.590 4.640 0.000 0.000 0.208 125 D C 0.950 177.201 176.300 -0.081 0.000 0.962 125 D CA 0.201 54.137 54.000 -0.106 0.000 0.865 125 D CB -0.070 40.666 40.800 -0.108 0.000 0.939 125 D HN 0.530 nan 8.370 nan 0.000 0.510 126 I N 1.499 122.035 120.570 -0.055 0.000 2.517 126 I HA -0.025 4.145 4.170 0.000 0.000 0.285 126 I C 1.237 177.331 176.117 -0.039 0.000 1.106 126 I CA -0.347 60.930 61.300 -0.038 0.000 1.402 126 I CB 1.114 39.104 38.000 -0.017 0.000 1.399 126 I HN -0.271 nan 8.210 nan 0.000 0.535 127 K N 3.144 123.521 120.400 -0.037 0.000 2.280 127 K HA -0.159 4.161 4.320 0.000 0.000 0.202 127 K C 0.416 177.001 176.600 -0.024 0.000 1.047 127 K CA 1.010 57.276 56.287 -0.036 0.000 0.942 127 K CB -0.262 32.218 32.500 -0.032 0.000 0.739 127 K HN 0.443 nan 8.250 nan 0.000 0.457 128 D N 0.612 121.002 120.400 -0.016 0.000 2.741 128 D HA 0.034 4.674 4.640 0.000 0.000 0.233 128 D C -0.725 175.573 176.300 -0.003 0.000 1.160 128 D CA -0.205 53.790 54.000 -0.007 0.000 1.003 128 D CB 0.032 40.831 40.800 -0.001 0.000 1.064 128 D HN -0.053 nan 8.370 nan 0.000 0.503 129 R N 1.724 122.219 120.500 -0.008 0.000 2.370 129 R HA 0.064 4.404 4.340 0.000 0.000 0.309 129 R C 0.793 177.095 176.300 0.004 0.000 1.059 129 R CA 0.059 56.157 56.100 -0.003 0.000 0.981 129 R CB 0.492 30.786 30.300 -0.010 0.000 0.972 129 R HN 0.052 nan 8.270 nan 0.000 0.437 130 K N 3.017 123.426 120.400 0.015 0.000 2.313 130 K HA 0.090 4.410 4.320 0.000 0.000 0.197 130 K C 0.183 176.792 176.600 0.014 0.000 1.061 130 K CA 0.491 56.788 56.287 0.018 0.000 0.980 130 K CB 0.521 33.039 32.500 0.030 0.000 0.888 130 K HN 0.334 nan 8.250 nan 0.000 0.502 131 V N 4.837 124.764 119.914 0.022 0.000 2.299 131 V HA 0.106 4.226 4.120 0.000 0.000 0.255 131 V C 0.189 176.261 176.094 -0.037 0.000 1.100 131 V CA -0.730 61.562 62.300 -0.014 0.000 0.938 131 V CB 0.183 32.023 31.823 0.028 0.000 1.139 131 V HN 0.025 nan 8.190 nan 0.000 0.490 132 K N 3.047 123.417 120.400 -0.050 0.000 2.448 132 K HA 0.227 4.547 4.320 0.000 0.000 0.278 132 K C 1.520 178.076 176.600 -0.073 0.000 1.009 132 K CA 0.440 56.700 56.287 -0.045 0.000 0.995 132 K CB 0.856 33.334 32.500 -0.037 0.000 0.917 132 K HN 0.613 nan 8.250 nan 0.000 0.481 133 A N 3.846 126.641 122.820 -0.041 0.000 1.997 133 A HA -0.240 4.080 4.320 0.000 0.000 0.221 133 A C 1.911 179.452 177.584 -0.072 0.000 1.172 133 A CA 2.006 54.016 52.037 -0.046 0.000 0.645 133 A CB -0.398 18.609 19.000 0.011 0.000 0.813 133 A HN 0.790 nan 8.150 nan 0.000 0.454 134 K N -0.119 120.249 120.400 -0.054 0.000 2.209 134 K HA -0.044 4.276 4.320 0.000 0.000 0.204 134 K C 1.339 177.898 176.600 -0.067 0.000 1.048 134 K CA 1.895 58.154 56.287 -0.047 0.000 0.940 134 K CB -0.440 32.042 32.500 -0.030 0.000 0.729 134 K HN 0.317 nan 8.250 nan 0.000 0.451 135 S N 0.827 116.461 115.700 -0.109 0.000 2.528 135 S HA 0.230 4.700 4.470 0.000 0.000 0.219 135 S C 0.809 175.292 174.600 -0.195 0.000 0.985 135 S CA -0.240 57.888 58.200 -0.121 0.000 0.914 135 S CB 0.004 63.123 63.200 -0.136 0.000 0.776 135 S HN 0.249 nan 8.310 nan 0.000 0.526 136 I N 2.860 123.265 120.570 -0.275 0.000 2.311 136 I HA 0.122 4.292 4.170 0.000 0.000 0.297 136 I C 0.795 176.912 176.117 0.000 0.000 1.131 136 I CA -0.169 60.931 61.300 -0.333 0.000 1.289 136 I CB 0.554 38.238 38.000 -0.526 0.000 1.446 136 I HN 0.052 nan 8.210 nan 0.000 0.524 137 V N 2.181 122.186 119.914 0.152 0.000 3.380 137 V HA 0.058 4.178 4.120 0.000 0.000 0.277 137 V C 1.523 177.572 176.094 -0.074 0.000 1.590 137 V CA -0.022 62.271 62.300 -0.013 0.000 1.019 137 V CB -0.505 31.288 31.823 -0.050 0.000 0.828 137 V HN 0.563 nan 8.190 nan 0.000 0.427 138 F N 4.105 124.073 119.950 0.030 0.000 2.147 138 F HA -0.268 4.259 4.527 0.000 0.000 0.301 138 F C 2.590 178.313 175.800 -0.128 0.000 1.084 138 F CA 2.749 60.697 58.000 -0.086 0.000 1.268 138 F CB -0.251 38.654 39.000 -0.158 0.000 1.009 138 F HN 0.577 nan 8.300 nan 0.000 0.486 139 H N -0.639 118.349 119.070 -0.137 0.000 2.491 139 H HA -0.033 4.523 4.556 0.000 0.000 0.290 139 H C 2.171 177.337 175.328 -0.270 0.000 1.050 139 H CA 1.208 57.119 56.048 -0.229 0.000 1.309 139 H CB -0.885 28.848 29.762 -0.048 0.000 1.392 139 H HN 0.226 nan 8.280 nan 0.000 0.554 140 R N 1.457 121.512 120.500 -0.741 0.000 2.094 140 R HA -0.139 4.201 4.340 0.000 0.000 0.239 140 R C 2.513 178.619 176.300 -0.322 0.000 1.137 140 R CA 2.570 58.369 56.100 -0.501 0.000 0.943 140 R CB -0.086 29.953 30.300 -0.435 0.000 0.850 140 R HN 0.631 nan 8.270 nan 0.000 0.433 141 K N -0.702 119.479 120.400 -0.364 0.000 2.361 141 K HA 0.100 4.420 4.320 0.000 0.000 0.196 141 K C 0.910 177.336 176.600 -0.289 0.000 1.039 141 K CA 0.581 56.698 56.287 -0.284 0.000 1.001 141 K CB 0.404 32.737 32.500 -0.277 0.000 0.795 141 K HN -0.120 nan 8.250 nan 0.000 0.495 142 K N 1.215 121.368 120.400 -0.412 0.000 2.404 142 K HA 0.092 4.412 4.320 0.000 0.000 0.194 142 K C -0.290 176.222 176.600 -0.146 0.000 1.023 142 K CA -0.008 56.072 56.287 -0.345 0.000 1.094 142 K CB -0.180 31.903 32.500 -0.695 0.000 0.841 142 K HN 0.183 nan 8.250 nan 0.000 0.523 143 N N 1.121 119.741 118.700 -0.132 0.000 2.725 143 N HA -0.196 4.544 4.740 0.000 0.000 0.251 143 N C -0.709 174.806 175.510 0.008 0.000 1.031 143 N CA 0.711 53.736 53.050 -0.041 0.000 0.720 143 N CB -1.845 36.643 38.487 0.003 0.000 0.930 143 N HN 0.257 nan 8.380 nan 0.000 0.543 144 L N -0.748 120.460 121.223 -0.026 0.000 2.358 144 L HA 0.502 4.842 4.340 0.000 0.000 0.268 144 L C 0.841 177.625 176.870 -0.144 0.000 1.032 144 L CA -0.995 53.824 54.840 -0.035 0.000 0.805 144 L CB 0.997 43.069 42.059 0.022 0.000 1.253 144 L HN -0.013 nan 8.230 nan 0.000 0.452 145 Q N 0.742 120.252 119.800 -0.482 0.000 2.235 145 Q HA 0.321 4.661 4.340 0.000 0.000 0.250 145 Q C -1.652 173.958 176.000 -0.651 0.000 0.909 145 Q CA -0.162 55.156 55.803 -0.810 0.000 0.910 145 Q CB 1.283 28.915 28.738 -1.844 0.000 1.223 145 Q HN 0.393 nan 8.270 nan 0.000 0.432 146 Y N 3.332 123.109 120.300 -0.871 0.000 2.446 146 Y HA 0.606 5.156 4.550 0.000 0.000 0.345 146 Y C -1.909 173.466 175.900 -0.875 0.000 0.984 146 Y CA -0.857 56.777 58.100 -0.776 0.000 1.058 146 Y CB 1.236 39.143 38.460 -0.922 0.000 1.220 146 Y HN 0.685 nan 8.280 nan 0.000 0.455 147 Y N 2.784 122.243 120.300 -1.402 0.000 2.470 147 Y HA 0.266 4.816 4.550 0.000 0.000 0.341 147 Y C -0.776 174.390 175.900 -1.223 0.000 1.021 147 Y CA -1.595 55.864 58.100 -1.068 0.000 1.025 147 Y CB 1.434 39.551 38.460 -0.572 0.000 1.266 147 Y HN 0.556 nan 8.280 nan 0.000 0.448 148 D N 3.978 124.109 120.400 -0.448 0.000 2.383 148 D HA 0.374 5.014 4.640 0.000 0.000 0.252 148 D C -0.218 176.068 176.300 -0.024 0.000 1.166 148 D CA 0.468 54.413 54.000 -0.091 0.000 0.879 148 D CB 0.458 41.393 40.800 0.225 0.000 1.164 148 D HN 0.553 nan 8.370 nan 0.000 0.462 149 I N -1.462 119.088 120.570 -0.033 0.000 2.934 149 I HA 0.662 4.832 4.170 0.000 0.000 0.306 149 I C -0.798 175.399 176.117 0.135 0.000 1.110 149 I CA -0.849 60.484 61.300 0.056 0.000 1.019 149 I CB 2.468 40.435 38.000 -0.055 0.000 1.227 149 I HN 0.129 nan 8.210 nan 0.000 0.434 150 S N 2.333 118.170 115.700 0.229 0.000 2.614 150 S HA 0.712 5.182 4.470 0.000 0.000 0.288 150 S C 0.427 175.163 174.600 0.227 0.000 1.137 150 S CA 0.028 58.330 58.200 0.170 0.000 0.992 150 S CB 1.786 65.042 63.200 0.092 0.000 1.026 150 S HN 0.948 nan 8.310 nan 0.000 0.486 151 A N 4.771 127.782 122.820 0.318 0.000 2.016 151 A HA 0.091 4.411 4.320 0.000 0.000 0.217 151 A C 1.957 179.632 177.584 0.151 0.000 1.162 151 A CA 1.061 53.356 52.037 0.429 0.000 0.662 151 A CB -0.300 19.078 19.000 0.630 0.000 0.812 151 A HN 0.799 nan 8.150 nan 0.000 0.450 152 K N 0.310 120.696 120.400 -0.023 0.000 1.991 152 K HA -0.099 4.221 4.320 0.000 0.000 0.207 152 K C 2.012 178.358 176.600 -0.424 0.000 1.045 152 K CA 1.636 57.539 56.287 -0.641 0.000 0.937 152 K CB -0.144 31.905 32.500 -0.752 0.000 0.720 152 K HN 0.560 nan 8.250 nan 0.000 0.438 153 S N -0.135 115.417 115.700 -0.247 0.000 2.575 153 S HA 0.067 4.537 4.470 0.000 0.000 0.215 153 S C 0.309 174.817 174.600 -0.153 0.000 0.966 153 S CA 0.190 58.282 58.200 -0.181 0.000 0.911 153 S CB -0.296 62.835 63.200 -0.114 0.000 0.780 153 S HN 0.463 nan 8.310 nan 0.000 0.514 154 N N -0.257 118.292 118.700 -0.252 0.000 2.741 154 N HA -0.232 4.508 4.740 0.000 0.000 0.251 154 N C -0.876 174.630 175.510 -0.007 0.000 1.112 154 N CA 0.465 53.293 53.050 -0.369 0.000 0.750 154 N CB -1.291 36.954 38.487 -0.404 0.000 1.119 154 N HN 0.705 nan 8.380 nan 0.000 0.561 155 Y N 1.920 122.199 120.300 -0.035 0.000 2.496 155 Y HA 0.109 4.659 4.550 0.000 0.000 0.334 155 Y C 1.031 176.982 175.900 0.085 0.000 1.080 155 Y CA 0.895 59.004 58.100 0.015 0.000 1.355 155 Y CB -0.054 38.399 38.460 -0.012 0.000 1.193 155 Y HN 0.161 nan 8.280 nan 0.000 0.523 156 N N 4.472 122.908 118.700 -0.439 0.000 2.708 156 N HA -0.363 4.377 4.740 0.000 0.000 0.249 156 N C 0.748 176.267 175.510 0.014 0.000 1.097 156 N CA 0.752 53.578 53.050 -0.372 0.000 0.710 156 N CB -1.306 36.799 38.487 -0.636 0.000 1.032 156 N HN 0.788 nan 8.380 nan 0.000 0.551 157 F N 0.834 120.797 119.950 0.023 0.000 2.120 157 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 157 F C 2.142 178.226 175.800 0.472 0.000 1.095 157 F CA 1.440 59.591 58.000 0.251 0.000 1.249 157 F CB 0.218 39.275 39.000 0.094 0.000 0.995 157 F HN 0.234 nan 8.300 nan 0.000 0.480 158 E N -0.778 119.641 120.200 0.365 0.000 2.452 158 E HA -0.060 4.290 4.350 0.000 0.000 0.197 158 E C 1.809 178.508 176.600 0.165 0.000 1.022 158 E CA -0.225 56.424 56.400 0.414 0.000 0.890 158 E CB 0.142 30.122 29.700 0.467 0.000 0.918 158 E HN 0.282 nan 8.360 nan 0.000 0.496 159 K N 1.021 121.349 120.400 -0.120 0.000 2.034 159 K HA -0.151 4.169 4.320 0.000 0.000 0.214 159 K C -0.740 175.660 176.600 -0.333 0.000 1.051 159 K CA 1.508 57.492 56.287 -0.505 0.000 0.931 159 K CB -1.456 30.309 32.500 -1.224 0.000 0.715 159 K HN 0.117 nan 8.250 nan 0.000 0.446 160 P HA -0.151 nan 4.420 nan 0.000 0.215 160 P C 1.415 178.572 177.300 -0.238 0.000 1.157 160 P CA 1.435 64.408 63.100 -0.211 0.000 0.874 160 P CB -0.130 31.274 31.700 -0.493 0.000 0.790 161 F N -1.513 118.378 119.950 -0.099 0.000 2.128 161 F HA -0.064 4.463 4.527 0.000 0.000 0.295 161 F C 2.322 178.140 175.800 0.031 0.000 1.100 161 F CA 0.749 58.622 58.000 -0.213 0.000 1.260 161 F CB -1.608 37.052 39.000 -0.567 0.000 1.009 161 F HN -0.197 nan 8.300 nan 0.000 0.476 162 L N -0.561 120.689 121.223 0.045 0.000 1.990 162 L HA -0.258 4.082 4.340 0.000 0.000 0.213 162 L C 2.210 179.011 176.870 -0.115 0.000 1.072 162 L CA 1.870 56.432 54.840 -0.463 0.000 0.755 162 L CB -1.106 40.560 42.059 -0.656 0.000 0.889 162 L HN 0.342 nan 8.230 nan 0.000 0.432 163 W N -0.117 121.109 121.300 -0.124 0.000 2.317 163 W HA -0.273 4.387 4.660 0.000 0.000 0.318 163 W C 2.411 178.919 176.519 -0.018 0.000 1.227 163 W CA 2.388 59.715 57.345 -0.029 0.000 1.269 163 W CB -0.361 29.157 29.460 0.095 0.000 1.155 163 W HN 0.140 nan 8.180 nan 0.000 0.484 164 L N 0.215 121.577 121.223 0.231 0.000 2.042 164 L HA -0.254 4.086 4.340 0.000 0.000 0.210 164 L C 2.662 179.537 176.870 0.007 0.000 1.076 164 L CA 1.508 56.399 54.840 0.084 0.000 0.749 164 L CB -1.444 40.697 42.059 0.137 0.000 0.893 164 L HN 0.147 nan 8.230 nan 0.000 0.432 165 A N 0.073 122.994 122.820 0.168 0.000 1.902 165 A HA -0.188 4.132 4.320 0.000 0.000 0.217 165 A C 2.359 179.881 177.584 -0.104 0.000 1.181 165 A CA 1.360 53.462 52.037 0.110 0.000 0.623 165 A CB -0.431 18.732 19.000 0.271 0.000 0.818 165 A HN 0.336 nan 8.150 nan 0.000 0.443 166 R N -0.630 119.752 120.500 -0.195 0.000 2.148 166 R HA -0.045 4.295 4.340 0.000 0.000 0.227 166 R C 1.759 177.862 176.300 -0.330 0.000 1.103 166 R CA 1.155 57.104 56.100 -0.251 0.000 0.983 166 R CB -0.089 30.044 30.300 -0.277 0.000 0.874 166 R HN 0.295 nan 8.270 nan 0.000 0.451 167 K N 0.564 120.677 120.400 -0.478 0.000 2.137 167 K HA 0.035 4.355 4.320 0.000 0.000 0.202 167 K C 2.102 178.505 176.600 -0.329 0.000 1.052 167 K CA 0.757 56.745 56.287 -0.498 0.000 0.961 167 K CB -0.072 31.945 32.500 -0.805 0.000 0.741 167 K HN 0.169 nan 8.250 nan 0.000 0.452 168 L N 0.907 121.923 121.223 -0.345 0.000 2.027 168 L HA -0.110 4.230 4.340 0.000 0.000 0.206 168 L C 1.573 178.292 176.870 -0.252 0.000 1.074 168 L CA 0.668 55.254 54.840 -0.423 0.000 0.745 168 L CB -0.315 41.194 42.059 -0.918 0.000 0.898 168 L HN 0.014 nan 8.230 nan 0.000 0.433 169 I N -0.428 120.038 120.570 -0.175 0.000 2.590 169 I HA 0.022 4.192 4.170 0.000 0.000 0.167 169 I C 1.295 177.364 176.117 -0.078 0.000 1.434 169 I CA 0.866 62.134 61.300 -0.054 0.000 0.559 169 I CB -1.044 36.941 38.000 -0.026 0.000 1.902 169 I HN 0.078 nan 8.210 nan 0.000 1.069 170 G N 0.703 109.467 108.800 -0.061 0.000 4.867 170 G HA2 0.138 4.098 3.960 0.000 0.000 0.258 170 G HA3 0.138 4.098 3.960 0.000 0.000 0.258 170 G C -0.819 174.041 174.900 -0.066 0.000 0.999 170 G CA 0.014 45.073 45.100 -0.069 0.000 0.797 170 G HN 0.478 nan 8.290 nan 0.000 0.505 171 D N 0.778 121.129 120.400 -0.080 0.000 2.420 171 D HA 0.369 5.009 4.640 0.000 0.000 0.255 171 D C -1.757 174.491 176.300 -0.087 0.000 1.185 171 D CA -1.914 52.046 54.000 -0.067 0.000 0.904 171 D CB 2.640 43.411 40.800 -0.048 0.000 1.102 171 D HN -0.049 nan 8.370 nan 0.000 0.534 172 P HA -0.038 nan 4.420 nan 0.000 0.222 172 P C 0.560 177.823 177.300 -0.061 0.000 1.147 172 P CA 0.712 63.766 63.100 -0.076 0.000 0.790 172 P CB 0.389 32.059 31.700 -0.051 0.000 0.780 173 N N -0.985 117.685 118.700 -0.050 0.000 2.353 173 N HA 0.025 4.765 4.740 0.000 0.000 0.185 173 N C 0.601 176.082 175.510 -0.048 0.000 1.098 173 N CA -0.075 52.952 53.050 -0.040 0.000 0.872 173 N CB -0.627 37.845 38.487 -0.025 0.000 0.970 173 N HN 0.156 nan 8.380 nan 0.000 0.467 174 L N 1.553 122.739 121.223 -0.062 0.000 2.543 174 L HA 0.035 4.375 4.340 0.000 0.000 0.285 174 L C 0.116 176.925 176.870 -0.101 0.000 1.236 174 L CA 0.599 55.400 54.840 -0.064 0.000 0.871 174 L CB 0.256 42.273 42.059 -0.069 0.000 1.121 174 L HN 0.050 nan 8.230 nan 0.000 0.501 175 E N 3.082 123.244 120.200 -0.065 0.000 2.343 175 E HA 0.421 4.771 4.350 0.000 0.000 0.278 175 E C -1.590 175.057 176.600 0.079 0.000 0.910 175 E CA -0.544 55.808 56.400 -0.080 0.000 0.757 175 E CB 0.858 30.543 29.700 -0.025 0.000 1.218 175 E HN 0.288 nan 8.360 nan 0.000 0.435 176 F N 3.371 123.342 119.950 0.036 0.000 2.456 176 F HA 0.172 4.699 4.527 -0.000 0.000 0.358 176 F C 1.520 177.373 175.800 0.089 0.000 1.095 176 F CA -0.419 57.627 58.000 0.077 0.000 1.216 176 F CB 0.959 40.024 39.000 0.108 0.000 1.125 176 F HN 0.405 nan 8.300 nan 0.000 0.549 177 V N 0.669 120.766 119.914 0.306 0.000 3.572 177 V HA 0.595 4.715 4.120 0.000 0.000 0.260 177 V C 0.992 177.215 176.094 0.215 0.000 1.324 177 V CA 0.311 62.745 62.300 0.223 0.000 1.068 177 V CB -0.095 31.845 31.823 0.195 0.000 0.837 177 V HN 1.256 nan 8.190 nan 0.000 0.450 178 A N 0.008 122.971 122.820 0.238 0.000 3.508 178 A HA 0.049 4.369 4.320 0.000 0.000 0.223 178 A C 0.157 177.780 177.584 0.066 0.000 1.306 178 A CA 1.266 53.390 52.037 0.146 0.000 1.190 178 A CB -1.873 17.197 19.000 0.116 0.000 1.114 178 A HN 1.731 nan 8.150 nan 0.000 0.843 179 M N 0.000 119.621 119.600 0.036 0.000 2.572 179 M HA 0.000 4.480 4.480 0.000 0.000 0.227 179 M CA 0.000 55.155 55.300 -0.242 0.000 0.988 179 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411