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_F 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 0.000 175.918 176.094 -0.294 0.000 1.182 9 V CA 0.000 62.171 62.300 -0.215 0.000 1.235 9 V CB 0.000 31.745 31.823 -0.129 0.000 1.184 10 Q N 3.774 123.303 119.800 -0.452 0.000 2.892 10 Q HA 0.859 5.199 4.340 0.000 0.000 0.307 10 Q C -1.759 173.791 176.000 -0.749 0.000 1.039 10 Q CA -0.828 54.735 55.803 -0.401 0.000 0.792 10 Q CB 2.992 31.619 28.738 -0.184 0.000 1.504 10 Q HN 0.577 nan 8.270 nan 0.000 0.487 11 F N 0.228 120.174 119.950 -0.007 0.000 2.622 11 F HA 0.297 4.824 4.527 0.000 0.000 0.318 11 F C -0.722 175.213 175.800 0.224 0.000 1.135 11 F CA -0.797 57.258 58.000 0.092 0.000 1.015 11 F CB 1.802 40.856 39.000 0.089 0.000 1.275 11 F HN 0.242 nan 8.300 nan 0.000 0.457 12 K N 3.622 124.247 120.400 0.375 0.000 2.312 12 K HA 0.585 4.905 4.320 0.000 0.000 0.287 12 K C -1.436 175.347 176.600 0.304 0.000 1.062 12 K CA -0.466 56.004 56.287 0.305 0.000 0.934 12 K CB 0.728 33.307 32.500 0.131 0.000 1.027 12 K HN 0.568 nan 8.250 nan 0.000 0.478 13 L N 6.181 127.614 121.223 0.350 0.000 2.415 13 L HA 0.340 4.680 4.340 0.000 0.000 0.268 13 L C -1.447 175.570 176.870 0.245 0.000 0.984 13 L CA -0.711 54.294 54.840 0.275 0.000 0.853 13 L CB 1.230 43.471 42.059 0.303 0.000 1.215 13 L HN 0.416 nan 8.230 nan 0.000 0.419 14 V N 6.543 126.547 119.914 0.149 0.000 2.583 14 V HA 0.429 4.549 4.120 0.000 0.000 0.287 14 V C -0.504 175.661 176.094 0.119 0.000 1.051 14 V CA -0.448 61.960 62.300 0.181 0.000 1.010 14 V CB 1.460 33.372 31.823 0.149 0.000 0.988 14 V HN 0.798 nan 8.190 nan 0.000 0.478 15 L N 7.989 129.300 121.223 0.147 0.000 2.294 15 L HA 0.627 4.967 4.340 0.000 0.000 0.283 15 L C -0.438 176.422 176.870 -0.016 0.000 1.015 15 L CA -0.488 54.383 54.840 0.052 0.000 0.831 15 L CB 1.566 43.683 42.059 0.096 0.000 1.217 15 L HN 0.737 nan 8.230 nan 0.000 0.420 16 V N 1.397 121.226 119.914 -0.142 0.000 3.103 16 V HA 1.112 5.232 4.120 0.000 0.000 0.318 16 V C -0.041 175.645 176.094 -0.680 0.000 1.114 16 V CA -0.093 61.970 62.300 -0.394 0.000 1.020 16 V CB 1.635 33.286 31.823 -0.286 0.000 1.085 16 V HN 0.864 nan 8.190 nan 0.000 0.446 17 G N 0.302 108.225 108.800 -1.462 0.000 2.353 17 G HA2 0.301 4.261 3.960 0.000 0.000 0.308 17 G HA3 0.301 4.261 3.960 0.000 0.000 0.308 17 G C -1.566 172.871 174.900 -0.772 0.000 1.418 17 G CA -0.592 43.805 45.100 -1.171 0.000 0.966 17 G HN 0.921 nan 8.290 nan 0.000 0.638 18 D N -0.371 120.024 120.400 -0.009 0.000 2.346 18 D HA 0.448 5.088 4.640 0.000 0.000 0.236 18 D C 1.399 177.790 176.300 0.152 0.000 1.259 18 D CA 1.236 55.431 54.000 0.326 0.000 0.898 18 D CB 0.385 41.381 40.800 0.328 0.000 1.178 18 D HN 0.755 nan 8.370 nan 0.000 0.457 19 G N -1.428 107.503 108.800 0.219 0.000 2.491 19 G HA2 0.391 4.351 3.960 0.000 0.000 0.238 19 G HA3 0.391 4.351 3.960 0.000 0.000 0.238 19 G C 0.965 175.858 174.900 -0.013 0.000 1.277 19 G CA -0.008 45.206 45.100 0.188 0.000 0.851 19 G HN 0.778 nan 8.290 nan 0.000 0.573 20 G N 0.809 109.433 108.800 -0.294 0.000 2.168 20 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 20 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 20 G C 1.257 175.961 174.900 -0.328 0.000 0.997 20 G CA 1.556 46.185 45.100 -0.785 0.000 0.708 20 G HN 1.702 nan 8.290 nan 0.000 0.520 21 T N -2.780 111.680 114.554 -0.156 0.000 3.055 21 T HA 0.379 4.729 4.350 0.000 0.000 0.265 21 T C 2.233 176.884 174.700 -0.082 0.000 1.111 21 T CA 1.503 63.553 62.100 -0.084 0.000 1.118 21 T CB 0.198 69.035 68.868 -0.051 0.000 0.909 21 T HN 2.178 nan 8.240 nan 0.000 0.501 22 G N 1.221 109.974 108.800 -0.078 0.000 2.135 22 G HA2 -0.200 3.761 3.960 0.000 0.000 0.183 22 G HA3 -0.200 3.761 3.960 0.000 0.000 0.183 22 G C 0.669 175.609 174.900 0.067 0.000 1.004 22 G CA 0.186 45.285 45.100 -0.001 0.000 0.677 22 G HN 0.488 nan 8.290 nan 0.000 0.512 23 K N -0.380 120.042 120.400 0.035 0.000 2.001 23 K HA -0.041 4.279 4.320 0.000 0.000 0.208 23 K C 2.535 179.228 176.600 0.154 0.000 1.048 23 K CA 1.821 58.158 56.287 0.084 0.000 0.932 23 K CB -0.268 32.245 32.500 0.022 0.000 0.715 23 K HN 0.307 nan 8.250 nan 0.000 0.437 24 T N 0.909 115.520 114.554 0.096 0.000 2.821 24 T HA -0.093 4.257 4.350 0.000 0.000 0.267 24 T C 1.926 176.651 174.700 0.043 0.000 1.046 24 T CA 1.673 63.807 62.100 0.057 0.000 1.139 24 T CB -0.328 68.574 68.868 0.057 0.000 0.871 24 T HN 0.281 nan 8.240 nan 0.000 0.454 25 T N 2.044 116.632 114.554 0.057 0.000 2.720 25 T HA -0.077 4.273 4.350 0.000 0.000 0.268 25 T C 1.534 176.340 174.700 0.176 0.000 1.037 25 T CA 0.989 63.098 62.100 0.015 0.000 1.144 25 T CB -0.530 68.309 68.868 -0.047 0.000 0.864 25 T HN 0.321 nan 8.240 nan 0.000 0.444 26 F N 2.235 122.262 119.950 0.130 0.000 2.046 26 F HA -0.146 4.381 4.527 0.000 0.000 0.297 26 F C 2.329 178.294 175.800 0.275 0.000 1.123 26 F CA 0.913 59.074 58.000 0.268 0.000 1.199 26 F CB -0.853 38.265 39.000 0.198 0.000 0.972 26 F HN -0.086 nan 8.300 nan 0.000 0.474 27 V N 0.669 120.654 119.914 0.118 0.000 2.392 27 V HA -0.333 3.787 4.120 0.000 0.000 0.249 27 V C 2.525 178.549 176.094 -0.117 0.000 1.059 27 V CA 2.251 64.510 62.300 -0.068 0.000 1.051 27 V CB -0.809 30.961 31.823 -0.088 0.000 0.658 27 V HN 0.311 nan 8.190 nan 0.000 0.455 28 K N -0.390 119.957 120.400 -0.089 0.000 2.032 28 K HA -0.182 4.138 4.320 0.000 0.000 0.209 28 K C 2.509 179.102 176.600 -0.011 0.000 1.048 28 K CA 1.251 57.483 56.287 -0.092 0.000 0.927 28 K CB -0.158 32.293 32.500 -0.081 0.000 0.712 28 K HN 0.222 nan 8.250 nan 0.000 0.441 29 R N -0.122 120.429 120.500 0.085 0.000 2.105 29 R HA -0.141 4.199 4.340 0.000 0.000 0.239 29 R C 1.977 178.368 176.300 0.151 0.000 1.135 29 R CA 1.599 57.810 56.100 0.185 0.000 0.967 29 R CB -0.444 30.100 30.300 0.407 0.000 0.861 29 R HN 0.425 nan 8.270 nan 0.000 0.442 30 H N -0.611 118.443 119.070 -0.028 0.000 2.462 30 H HA -0.058 4.498 4.556 0.000 0.000 0.292 30 H C 1.691 176.901 175.328 -0.196 0.000 1.049 30 H CA 1.110 57.026 56.048 -0.219 0.000 1.334 30 H CB 0.200 29.630 29.762 -0.553 0.000 1.404 30 H HN 0.027 nan 8.280 nan 0.000 0.544 31 L N -0.353 120.839 121.223 -0.052 0.000 2.062 31 L HA -0.063 4.277 4.340 0.000 0.000 0.202 31 L C 2.461 179.302 176.870 -0.049 0.000 1.079 31 L CA 1.893 56.686 54.840 -0.078 0.000 0.755 31 L CB -0.425 41.588 42.059 -0.077 0.000 0.913 31 L HN 0.387 nan 8.230 nan 0.000 0.445 32 T N -4.637 109.900 114.554 -0.028 0.000 3.040 32 T HA 0.270 4.620 4.350 0.000 0.000 0.252 32 T C 1.484 176.182 174.700 -0.004 0.000 1.064 32 T CA 0.504 62.593 62.100 -0.017 0.000 1.110 32 T CB 0.269 69.128 68.868 -0.015 0.000 0.921 32 T HN 0.556 nan 8.240 nan 0.000 0.480 33 G N 1.551 110.359 108.800 0.012 0.000 2.176 33 G HA2 -0.201 3.759 3.960 0.000 0.000 0.253 33 G HA3 -0.201 3.759 3.960 0.000 0.000 0.253 33 G C -0.172 174.742 174.900 0.025 0.000 0.979 33 G CA 0.150 45.261 45.100 0.019 0.000 0.641 33 G HN 0.675 nan 8.290 nan 0.000 0.530 34 E N -0.537 119.682 120.200 0.031 0.000 2.319 34 E HA 0.527 4.878 4.350 0.000 0.000 0.268 34 E C -0.857 175.800 176.600 0.095 0.000 1.050 34 E CA -0.747 55.681 56.400 0.048 0.000 0.878 34 E CB 1.456 31.167 29.700 0.017 0.000 1.066 34 E HN 0.219 nan 8.360 nan 0.000 0.406 35 F N 2.027 121.965 119.950 -0.020 0.000 2.332 35 F HA 0.155 4.682 4.527 0.000 0.000 0.368 35 F C 0.157 175.962 175.800 0.008 0.000 1.110 35 F CA -0.955 57.040 58.000 -0.009 0.000 1.087 35 F CB 0.842 39.826 39.000 -0.027 0.000 1.235 35 F HN 0.261 nan 8.300 nan 0.000 0.470 36 E N 4.869 124.724 120.200 -0.575 0.000 2.324 36 E HA 0.111 4.461 4.350 0.000 0.000 0.271 36 E C 0.267 176.476 176.600 -0.652 0.000 1.028 36 E CA 0.405 56.544 56.400 -0.435 0.000 0.890 36 E CB 0.929 30.462 29.700 -0.279 0.000 1.004 36 E HN 0.713 nan 8.360 nan 0.000 0.431 37 K N 2.937 123.197 120.400 -0.234 0.000 2.323 37 K HA 0.107 4.427 4.320 0.000 0.000 0.197 37 K C 0.089 176.687 176.600 -0.003 0.000 1.043 37 K CA 0.291 56.551 56.287 -0.044 0.000 0.997 37 K CB 0.324 32.893 32.500 0.116 0.000 0.807 37 K HN 0.338 nan 8.250 nan 0.000 0.497 38 K N 0.764 121.155 120.400 -0.014 0.000 2.126 38 K HA 0.068 4.388 4.320 0.000 0.000 0.257 38 K C -0.805 175.860 176.600 0.108 0.000 1.007 38 K CA -0.516 55.798 56.287 0.044 0.000 0.928 38 K CB 0.614 33.125 32.500 0.018 0.000 1.013 38 K HN -0.153 nan 8.250 nan 0.000 0.473 39 Y N 2.049 122.344 120.300 -0.008 0.000 2.721 39 Y HA 0.255 4.805 4.550 0.000 0.000 0.328 39 Y C -1.206 174.701 175.900 0.011 0.000 1.003 39 Y CA -1.243 56.859 58.100 0.004 0.000 1.275 39 Y CB 0.323 38.801 38.460 0.030 0.000 1.097 39 Y HN 0.155 nan 8.280 nan 0.000 0.514 40 V N 6.483 126.376 119.914 -0.036 0.000 2.304 40 V HA 0.542 4.662 4.120 0.000 0.000 0.269 40 V C 0.638 176.626 176.094 -0.176 0.000 1.036 40 V CA -0.771 61.422 62.300 -0.179 0.000 0.840 40 V CB 0.147 31.922 31.823 -0.081 0.000 1.036 40 V HN 0.940 nan 8.190 nan 0.000 0.466 41 A N 4.328 126.927 122.820 -0.369 0.000 2.540 41 A HA 0.361 4.681 4.320 0.000 0.000 0.239 41 A C 0.841 178.389 177.584 -0.060 0.000 1.061 41 A CA 0.222 52.190 52.037 -0.115 0.000 0.758 41 A CB -0.173 18.811 19.000 -0.027 0.000 0.991 41 A HN 0.761 nan 8.150 nan 0.000 0.502 42 T N 2.729 117.326 114.554 0.073 0.000 2.907 42 T HA 0.419 4.769 4.350 0.000 0.000 0.298 42 T C -0.037 174.656 174.700 -0.013 0.000 1.017 42 T CA 0.200 62.316 62.100 0.026 0.000 1.118 42 T CB 0.289 69.208 68.868 0.084 0.000 0.948 42 T HN 0.399 nan 8.240 nan 0.000 0.531 43 L N 3.298 124.473 121.223 -0.080 0.000 2.295 43 L HA 0.509 4.849 4.340 0.000 0.000 0.281 43 L C 1.309 178.197 176.870 0.030 0.000 1.018 43 L CA -0.059 54.723 54.840 -0.096 0.000 0.841 43 L CB 0.547 42.473 42.059 -0.222 0.000 1.218 43 L HN 1.009 nan 8.230 nan 0.000 0.424 44 G N 2.753 111.646 108.800 0.155 0.000 3.181 44 G HA2 -0.283 3.677 3.960 0.000 0.000 0.322 44 G HA3 -0.283 3.677 3.960 0.000 0.000 0.322 44 G C -0.157 174.726 174.900 -0.030 0.000 1.246 44 G CA 0.337 45.556 45.100 0.198 0.000 0.989 44 G HN 0.658 nan 8.290 nan 0.000 0.607 45 V N 1.996 121.773 119.914 -0.228 0.000 3.087 45 V HA 0.717 4.837 4.120 0.000 0.000 0.306 45 V C -1.580 174.351 176.094 -0.272 0.000 1.187 45 V CA 0.320 62.404 62.300 -0.361 0.000 0.999 45 V CB 1.972 33.292 31.823 -0.837 0.000 1.049 45 V HN 1.330 nan 8.190 nan 0.000 0.431 46 E N 4.222 124.291 120.200 -0.220 0.000 2.274 46 E HA 0.562 4.912 4.350 0.000 0.000 0.269 46 E C -0.968 175.414 176.600 -0.362 0.000 0.891 46 E CA -0.848 55.380 56.400 -0.287 0.000 0.784 46 E CB 2.141 31.737 29.700 -0.173 0.000 1.225 46 E HN 0.851 nan 8.360 nan 0.000 0.412 47 V N 0.932 120.494 119.914 -0.587 0.000 2.455 47 V HA 0.346 4.466 4.120 0.000 0.000 0.273 47 V C -0.613 175.189 176.094 -0.488 0.000 1.045 47 V CA -0.056 61.901 62.300 -0.573 0.000 0.976 47 V CB 0.308 31.675 31.823 -0.761 0.000 0.993 47 V HN 0.721 nan 8.190 nan 0.000 0.475 48 H N 6.330 125.341 119.070 -0.098 0.000 2.860 48 H HA 0.423 4.979 4.556 0.000 0.000 0.312 48 H C -2.693 172.627 175.328 -0.013 0.000 0.995 48 H CA -1.685 54.331 56.048 -0.054 0.000 1.311 48 H CB 2.241 31.981 29.762 -0.037 0.000 1.478 48 H HN 0.581 nan 8.280 nan 0.000 0.508 49 P HA 0.068 nan 4.420 nan 0.000 0.267 49 P C -0.268 177.017 177.300 -0.024 0.000 1.209 49 P CA 0.114 63.233 63.100 0.031 0.000 0.763 49 P CB 1.148 32.837 31.700 -0.017 0.000 0.816 50 L N 3.878 125.070 121.223 -0.052 0.000 2.362 50 L HA 0.480 4.820 4.340 0.000 0.000 0.275 50 L C 0.221 176.849 176.870 -0.403 0.000 0.998 50 L CA -1.189 53.477 54.840 -0.290 0.000 0.820 50 L CB 2.294 44.111 42.059 -0.404 0.000 1.270 50 L HN 0.184 nan 8.230 nan 0.000 0.415 51 V N -0.549 119.003 119.914 -0.603 0.000 2.513 51 V HA 0.645 4.765 4.120 0.000 0.000 0.299 51 V C -0.810 174.751 176.094 -0.888 0.000 1.035 51 V CA -0.620 61.343 62.300 -0.561 0.000 0.889 51 V CB 1.500 33.111 31.823 -0.353 0.000 0.988 51 V HN 0.450 nan 8.190 nan 0.000 0.440 52 F N 1.705 121.422 119.950 -0.388 0.000 2.551 52 F HA 0.638 5.165 4.527 0.000 0.000 0.316 52 F C -0.042 175.535 175.800 -0.370 0.000 1.089 52 F CA -0.614 57.104 58.000 -0.470 0.000 0.915 52 F CB 1.892 40.285 39.000 -1.010 0.000 1.186 52 F HN 0.582 nan 8.300 nan 0.000 0.456 53 H N 0.136 119.232 119.070 0.043 0.000 2.519 53 H HA 0.504 5.060 4.556 0.000 0.000 0.316 53 H C 0.099 175.549 175.328 0.204 0.000 1.065 53 H CA -0.483 55.620 56.048 0.091 0.000 1.264 53 H CB 1.297 31.093 29.762 0.056 0.000 1.413 53 H HN 0.665 nan 8.280 nan 0.000 0.465 54 T N -0.641 114.075 114.554 0.270 0.000 2.940 54 T HA 0.187 4.537 4.350 0.000 0.000 0.288 54 T C 1.286 176.092 174.700 0.177 0.000 1.045 54 T CA -0.912 61.358 62.100 0.282 0.000 1.018 54 T CB 1.507 70.543 68.868 0.280 0.000 1.151 54 T HN 0.697 nan 8.240 nan 0.000 0.529 55 N N 0.183 118.967 118.700 0.139 0.000 2.231 55 N HA -0.279 4.462 4.740 0.000 0.000 0.199 55 N C 1.658 177.213 175.510 0.075 0.000 0.965 55 N CA 2.004 55.106 53.050 0.087 0.000 0.919 55 N CB -0.091 38.431 38.487 0.058 0.000 1.067 55 N HN 0.555 nan 8.380 nan 0.000 0.583 56 R N -1.174 119.373 120.500 0.078 0.000 2.437 56 R HA 0.315 4.655 4.340 0.000 0.000 0.257 56 R C 0.339 176.674 176.300 0.057 0.000 0.927 56 R CA 0.378 56.512 56.100 0.058 0.000 1.078 56 R CB 1.574 31.902 30.300 0.047 0.000 1.161 56 R HN 0.266 nan 8.270 nan 0.000 0.529 57 G N 1.290 110.134 108.800 0.074 0.000 2.369 57 G HA2 -0.030 3.930 3.960 0.000 0.000 0.295 57 G HA3 -0.030 3.930 3.960 0.000 0.000 0.295 57 G C -3.200 171.717 174.900 0.028 0.000 1.298 57 G CA -1.242 43.892 45.100 0.056 0.000 0.940 57 G HN -0.225 nan 8.290 nan 0.000 0.536 58 P HA 0.566 nan 4.420 nan 0.000 0.278 58 P C -0.501 176.715 177.300 -0.140 0.000 1.238 58 P CA -0.474 62.497 63.100 -0.215 0.000 0.794 58 P CB 1.170 32.695 31.700 -0.292 0.000 0.955 59 I N 2.437 122.914 120.570 -0.155 0.000 2.498 59 I HA 0.362 4.532 4.170 0.000 0.000 0.290 59 I C -0.619 175.387 176.117 -0.186 0.000 1.032 59 I CA -1.025 60.198 61.300 -0.128 0.000 1.073 59 I CB 1.778 39.735 38.000 -0.071 0.000 1.251 59 I HN 0.300 nan 8.210 nan 0.000 0.426 60 K N 7.284 127.556 120.400 -0.213 0.000 2.394 60 K HA 0.450 4.770 4.320 0.000 0.000 0.260 60 K C -1.887 174.643 176.600 -0.117 0.000 0.967 60 K CA -0.400 55.791 56.287 -0.159 0.000 0.855 60 K CB 0.989 33.414 32.500 -0.125 0.000 1.101 60 K HN 0.296 nan 8.250 nan 0.000 0.433 61 F N 2.979 123.018 119.950 0.148 0.000 2.385 61 F HA 0.291 4.818 4.527 0.000 0.000 0.360 61 F C 0.424 176.326 175.800 0.170 0.000 1.122 61 F CA -0.842 57.298 58.000 0.233 0.000 1.090 61 F CB 1.089 40.282 39.000 0.321 0.000 1.150 61 F HN 0.417 nan 8.300 nan 0.000 0.472 62 N N 3.530 122.463 118.700 0.387 0.000 2.555 62 N HA 0.113 4.853 4.740 0.000 0.000 0.244 62 N C -0.681 175.097 175.510 0.447 0.000 1.114 62 N CA -0.050 53.198 53.050 0.330 0.000 0.963 62 N CB 1.143 39.813 38.487 0.305 0.000 1.276 62 N HN 0.218 nan 8.380 nan 0.000 0.510 63 V N 2.927 123.058 119.914 0.362 0.000 2.397 63 V HA 0.004 4.124 4.120 0.000 0.000 0.262 63 V C 0.039 176.347 176.094 0.357 0.000 1.047 63 V CA -0.517 62.006 62.300 0.373 0.000 1.003 63 V CB -0.374 31.627 31.823 0.297 0.000 1.037 63 V HN 0.508 nan 8.190 nan 0.000 0.480 64 W N 3.562 124.945 121.300 0.139 0.000 2.081 64 W HA 0.256 4.916 4.660 0.000 0.000 0.433 64 W C 0.631 177.195 176.519 0.075 0.000 0.876 64 W CA -1.013 56.382 57.345 0.083 0.000 1.631 64 W CB -0.179 29.334 29.460 0.088 0.000 1.757 64 W HN 0.546 nan 8.180 nan 0.000 0.298 65 D N 2.571 123.104 120.400 0.221 0.000 2.367 65 D HA 0.008 4.648 4.640 0.000 0.000 0.255 65 D C 0.578 176.937 176.300 0.099 0.000 1.300 65 D CA 0.284 54.384 54.000 0.167 0.000 0.959 65 D CB 0.424 41.331 40.800 0.177 0.000 1.064 65 D HN 0.202 nan 8.370 nan 0.000 0.509 66 T N 0.454 115.073 114.554 0.109 0.000 2.902 66 T HA 0.685 5.035 4.350 0.000 0.000 0.280 66 T C 0.289 175.051 174.700 0.104 0.000 0.992 66 T CA -1.023 61.131 62.100 0.090 0.000 1.015 66 T CB 1.532 70.526 68.868 0.210 0.000 1.044 66 T HN 0.338 nan 8.240 nan 0.000 0.520 67 A N 0.530 123.449 122.820 0.166 0.000 2.366 67 A HA 0.614 4.934 4.320 0.000 0.000 0.272 67 A C 1.375 179.122 177.584 0.272 0.000 1.135 67 A CA -0.289 51.882 52.037 0.222 0.000 0.804 67 A CB 0.009 19.180 19.000 0.284 0.000 1.064 67 A HN 1.156 nan 8.150 nan 0.000 0.499 68 G N 1.489 110.436 108.800 0.244 0.000 2.744 68 G HA2 0.291 4.251 3.960 0.000 0.000 0.211 68 G HA3 0.291 4.251 3.960 0.000 0.000 0.211 68 G C 0.389 175.555 174.900 0.443 0.000 1.146 68 G CA 0.026 45.320 45.100 0.324 0.000 0.787 68 G HN 0.503 nan 8.290 nan 0.000 0.534 69 L N 1.241 122.679 121.223 0.357 0.000 2.416 69 L HA 0.223 4.563 4.340 0.000 0.000 0.272 69 L C 1.735 178.719 176.870 0.190 0.000 1.161 69 L CA -0.284 54.716 54.840 0.266 0.000 0.845 69 L CB 1.353 43.583 42.059 0.285 0.000 1.119 69 L HN 0.096 nan 8.230 nan 0.000 0.464 70 E N 3.113 123.367 120.200 0.090 0.000 2.077 70 E HA -0.213 4.138 4.350 0.000 0.000 0.193 70 E C 1.508 178.086 176.600 -0.037 0.000 0.989 70 E CA 1.531 57.954 56.400 0.038 0.000 0.800 70 E CB 0.289 29.987 29.700 -0.004 0.000 0.746 70 E HN 0.640 nan 8.360 nan 0.000 0.452 71 K N -0.714 119.560 120.400 -0.210 0.000 2.152 71 K HA -0.133 4.187 4.320 0.000 0.000 0.206 71 K C 1.285 177.713 176.600 -0.287 0.000 1.048 71 K CA 1.202 57.258 56.287 -0.385 0.000 0.933 71 K CB -0.120 31.897 32.500 -0.805 0.000 0.721 71 K HN 0.117 nan 8.250 nan 0.000 0.447 72 F N -0.738 119.275 119.950 0.106 0.000 2.668 72 F HA 0.276 4.804 4.527 0.000 0.000 0.301 72 F C 1.781 177.675 175.800 0.158 0.000 1.106 72 F CA -0.782 57.287 58.000 0.114 0.000 1.289 72 F CB -0.252 38.809 39.000 0.101 0.000 1.006 72 F HN -0.046 nan 8.300 nan 0.000 0.535 73 G N 0.721 109.694 108.800 0.288 0.000 2.505 73 G HA2 0.066 4.027 3.960 0.000 0.000 0.220 73 G HA3 0.066 4.027 3.960 0.000 0.000 0.220 73 G C 1.535 176.637 174.900 0.337 0.000 1.145 73 G CA 1.074 46.354 45.100 0.300 0.000 0.761 73 G HN 0.715 nan 8.290 nan 0.000 0.571 74 G N -0.113 108.844 108.800 0.263 0.000 2.531 74 G HA2 -0.305 3.655 3.960 0.000 0.000 0.274 74 G HA3 -0.305 3.655 3.960 0.000 0.000 0.274 74 G C 0.942 175.886 174.900 0.072 0.000 1.159 74 G CA 0.241 45.489 45.100 0.246 0.000 0.969 74 G HN 0.748 nan 8.290 nan 0.000 0.554 75 L N 2.306 123.440 121.223 -0.149 0.000 2.610 75 L HA 0.109 4.449 4.340 0.000 0.000 0.232 75 L C 2.046 178.564 176.870 -0.586 0.000 1.149 75 L CA 0.818 55.343 54.840 -0.526 0.000 0.872 75 L CB -0.530 41.021 42.059 -0.848 0.000 0.992 75 L HN 0.628 nan 8.230 nan 0.000 0.447 76 R N 0.507 120.826 120.500 -0.301 0.000 3.835 76 R HA -0.288 4.052 4.340 0.000 0.000 0.455 76 R C 1.285 177.306 176.300 -0.465 0.000 0.241 76 R CA 1.740 57.754 56.100 -0.144 0.000 1.439 76 R CB -1.799 28.438 30.300 -0.105 0.000 0.987 76 R HN 0.431 nan 8.270 nan 0.000 0.570 77 D N 1.092 121.176 120.400 -0.527 0.000 2.271 77 D HA -0.091 4.549 4.640 0.000 0.000 0.207 77 D C 1.728 177.672 176.300 -0.594 0.000 0.983 77 D CA 1.846 55.325 54.000 -0.869 0.000 0.878 77 D CB -0.913 39.751 40.800 -0.226 0.000 0.920 77 D HN 0.702 nan 8.370 nan 0.000 0.479 78 G N -0.195 108.339 108.800 -0.444 0.000 2.475 78 G HA2 -0.314 3.646 3.960 0.000 0.000 0.220 78 G HA3 -0.314 3.646 3.960 0.000 0.000 0.220 78 G C 1.156 175.884 174.900 -0.287 0.000 1.125 78 G CA 0.757 45.656 45.100 -0.336 0.000 0.755 78 G HN 0.300 nan 8.290 nan 0.000 0.565 79 Y N -0.287 119.901 120.300 -0.187 0.000 2.373 79 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 79 Y C 2.512 178.278 175.900 -0.224 0.000 1.129 79 Y CA 0.139 58.169 58.100 -0.116 0.000 1.226 79 Y CB -0.566 37.988 38.460 0.156 0.000 1.000 79 Y HN 0.232 nan 8.280 nan 0.000 0.549 80 Y N -0.209 120.100 120.300 0.015 0.000 2.242 80 Y HA -0.063 4.487 4.550 0.000 0.000 0.291 80 Y C 1.287 177.114 175.900 -0.122 0.000 1.137 80 Y CA -0.708 57.359 58.100 -0.055 0.000 1.181 80 Y CB -1.327 37.143 38.460 0.017 0.000 0.989 80 Y HN -0.061 nan 8.280 nan 0.000 0.527 81 I N 2.138 122.726 120.570 0.031 0.000 3.184 81 I HA -0.371 3.799 4.170 0.000 0.000 0.333 81 I C 0.987 177.070 176.117 -0.057 0.000 1.214 81 I CA 1.199 62.491 61.300 -0.013 0.000 1.465 81 I CB -0.007 37.972 38.000 -0.034 0.000 1.308 81 I HN 0.475 nan 8.210 nan 0.000 0.525 82 Q N 1.760 121.549 119.800 -0.017 0.000 2.385 82 Q HA -0.222 4.118 4.340 0.000 0.000 0.215 82 Q C 0.324 176.314 176.000 -0.016 0.000 0.671 82 Q CA 0.695 56.490 55.803 -0.014 0.000 1.335 82 Q CB -1.122 27.604 28.738 -0.020 0.000 1.425 82 Q HN 0.872 nan 8.270 nan 0.000 0.781 83 A N 0.589 123.389 122.820 -0.033 0.000 2.507 83 A HA 0.123 4.443 4.320 0.000 0.000 0.235 83 A C 0.814 178.432 177.584 0.057 0.000 1.070 83 A CA 0.774 52.804 52.037 -0.011 0.000 0.768 83 A CB 0.310 19.302 19.000 -0.015 0.000 1.011 83 A HN 0.392 nan 8.150 nan 0.000 0.502 84 Q N -0.856 119.013 119.800 0.115 0.000 2.189 84 Q HA 0.283 4.623 4.340 0.000 0.000 0.223 84 Q C -0.321 175.744 176.000 0.109 0.000 0.828 84 Q CA 0.495 56.388 55.803 0.149 0.000 0.967 84 Q CB 0.597 29.514 28.738 0.299 0.000 1.139 84 Q HN 1.010 nan 8.270 nan 0.000 0.497 85 C N -3.347 116.017 119.300 0.108 0.000 3.176 85 C HA 0.907 5.368 4.460 0.000 0.000 0.343 85 C C -1.479 173.554 174.990 0.072 0.000 1.332 85 C CA -0.984 58.089 59.018 0.092 0.000 1.200 85 C CB 0.829 28.634 27.740 0.109 0.000 1.440 85 C HN 0.186 nan 8.230 nan 0.000 0.458 86 A N 0.339 123.189 122.820 0.050 0.000 2.610 86 A HA 0.891 5.211 4.320 0.000 0.000 0.291 86 A C -1.690 175.880 177.584 -0.024 0.000 1.086 86 A CA -0.579 51.462 52.037 0.007 0.000 0.677 86 A CB 1.002 19.983 19.000 -0.030 0.000 1.278 86 A HN 1.305 nan 8.150 nan 0.000 0.414 87 I N 1.602 122.134 120.570 -0.064 0.000 2.411 87 I HA 0.339 4.509 4.170 0.000 0.000 0.284 87 I C -0.904 175.159 176.117 -0.090 0.000 1.012 87 I CA -0.228 61.004 61.300 -0.113 0.000 1.119 87 I CB 1.449 39.325 38.000 -0.208 0.000 1.261 87 I HN 0.474 nan 8.210 nan 0.000 0.448 88 I N 6.520 127.069 120.570 -0.035 0.000 2.371 88 I HA 0.326 4.496 4.170 0.000 0.000 0.290 88 I C 0.003 176.127 176.117 0.012 0.000 1.028 88 I CA -0.049 61.246 61.300 -0.009 0.000 1.345 88 I CB 1.287 39.352 38.000 0.108 0.000 1.407 88 I HN 0.562 nan 8.210 nan 0.000 0.501 89 M N 8.420 127.984 119.600 -0.059 0.000 2.456 89 M HA 0.623 5.103 4.480 0.000 0.000 0.324 89 M C -1.251 175.122 176.300 0.122 0.000 1.124 89 M CA -0.385 54.886 55.300 -0.049 0.000 0.959 89 M CB 1.472 33.963 32.600 -0.182 0.000 1.692 89 M HN 0.504 nan 8.290 nan 0.000 0.444 90 F N 0.177 120.118 119.950 -0.015 0.000 2.692 90 F HA 0.765 5.292 4.527 0.000 0.000 0.320 90 F C -1.543 174.277 175.800 0.033 0.000 1.123 90 F CA -1.162 56.862 58.000 0.040 0.000 0.961 90 F CB 0.980 40.063 39.000 0.139 0.000 1.383 90 F HN 0.456 nan 8.300 nan 0.000 0.483 91 D N 0.944 121.427 120.400 0.138 0.000 2.425 91 D HA 0.288 4.928 4.640 0.000 0.000 0.240 91 D C 0.702 177.062 176.300 0.100 0.000 1.080 91 D CA -0.656 53.349 54.000 0.009 0.000 0.836 91 D CB 2.046 42.864 40.800 0.030 0.000 1.125 91 D HN 0.674 nan 8.370 nan 0.000 0.525 92 V N 1.996 121.906 119.914 -0.006 0.000 3.241 92 V HA -0.068 4.052 4.120 0.000 0.000 0.269 92 V C 1.524 177.658 176.094 0.066 0.000 1.151 92 V CA 1.888 64.235 62.300 0.078 0.000 1.158 92 V CB -1.413 30.425 31.823 0.025 0.000 0.764 92 V HN 0.692 nan 8.190 nan 0.000 0.508 93 T N -3.283 111.300 114.554 0.047 0.000 3.129 93 T HA 0.184 4.535 4.350 0.000 0.000 0.251 93 T C 0.828 175.564 174.700 0.060 0.000 1.117 93 T CA 0.710 62.836 62.100 0.042 0.000 1.034 93 T CB -0.086 68.798 68.868 0.027 0.000 0.968 93 T HN 0.506 nan 8.240 nan 0.000 0.526 94 S N 0.176 115.932 115.700 0.094 0.000 2.789 94 S HA 0.421 4.891 4.470 0.000 0.000 0.286 94 S C 0.977 175.660 174.600 0.138 0.000 1.153 94 S CA -0.945 57.316 58.200 0.101 0.000 1.084 94 S CB 0.779 64.035 63.200 0.094 0.000 1.036 94 S HN 0.364 nan 8.310 nan 0.000 0.484 95 R N 2.339 122.904 120.500 0.108 0.000 2.091 95 R HA -0.090 4.250 4.340 0.000 0.000 0.238 95 R C 1.881 178.256 176.300 0.125 0.000 1.136 95 R CA 1.650 57.820 56.100 0.117 0.000 0.959 95 R CB -0.645 29.701 30.300 0.077 0.000 0.856 95 R HN 0.543 nan 8.270 nan 0.000 0.437 96 V N 1.316 121.288 119.914 0.095 0.000 2.317 96 V HA -0.322 3.798 4.120 0.000 0.000 0.251 96 V C 2.751 178.903 176.094 0.097 0.000 1.065 96 V CA 2.461 64.807 62.300 0.077 0.000 1.049 96 V CB -0.982 30.883 31.823 0.070 0.000 0.651 96 V HN 0.628 nan 8.190 nan 0.000 0.450 97 T N -2.121 112.526 114.554 0.155 0.000 2.777 97 T HA -0.295 4.055 4.350 0.000 0.000 0.266 97 T C 1.851 176.661 174.700 0.183 0.000 1.040 97 T CA 1.887 64.110 62.100 0.206 0.000 1.141 97 T CB -0.636 68.380 68.868 0.246 0.000 0.868 97 T HN 0.486 nan 8.240 nan 0.000 0.444 98 Y N 2.831 123.126 120.300 -0.009 0.000 2.097 98 Y HA -0.064 4.486 4.550 0.000 0.000 0.282 98 Y C 2.275 178.010 175.900 -0.274 0.000 1.152 98 Y CA 1.670 59.557 58.100 -0.355 0.000 1.136 98 Y CB -0.370 37.818 38.460 -0.453 0.000 0.975 98 Y HN -0.013 nan 8.280 nan 0.000 0.498 99 K N 0.473 120.730 120.400 -0.239 0.000 2.281 99 K HA -0.150 4.170 4.320 0.000 0.000 0.203 99 K C 1.397 177.824 176.600 -0.289 0.000 1.046 99 K CA 1.127 57.229 56.287 -0.309 0.000 0.938 99 K CB -0.515 31.912 32.500 -0.121 0.000 0.737 99 K HN 0.436 nan 8.250 nan 0.000 0.458 100 N N 0.393 118.988 118.700 -0.176 0.000 2.463 100 N HA -0.045 4.695 4.740 0.000 0.000 0.181 100 N C 1.662 177.084 175.510 -0.148 0.000 1.078 100 N CA 0.175 53.140 53.050 -0.143 0.000 0.902 100 N CB -0.011 38.466 38.487 -0.017 0.000 0.970 100 N HN -0.127 nan 8.380 nan 0.000 0.451 101 V N 2.255 122.040 119.914 -0.215 0.000 2.250 101 V HA -0.229 3.891 4.120 0.000 0.000 0.250 101 V C -0.623 175.224 176.094 -0.413 0.000 1.060 101 V CA 1.992 64.134 62.300 -0.264 0.000 1.030 101 V CB -1.512 29.913 31.823 -0.664 0.000 0.643 101 V HN 0.233 nan 8.190 nan 0.000 0.445 102 P HA -0.104 nan 4.420 nan 0.000 0.218 102 P C 1.224 178.462 177.300 -0.104 0.000 1.148 102 P CA 1.357 64.186 63.100 -0.452 0.000 0.822 102 P CB -0.183 31.318 31.700 -0.332 0.000 0.784 103 N N -1.349 117.239 118.700 -0.187 0.000 2.106 103 N HA -0.153 4.587 4.740 0.000 0.000 0.188 103 N C 1.715 177.138 175.510 -0.146 0.000 1.029 103 N CA 1.218 54.143 53.050 -0.209 0.000 0.848 103 N CB -1.062 37.200 38.487 -0.376 0.000 1.007 103 N HN 0.344 nan 8.380 nan 0.000 0.423 104 W N 0.831 122.125 121.300 -0.011 0.000 2.358 104 W HA -0.133 4.527 4.660 0.000 0.000 0.303 104 W C 2.555 179.087 176.519 0.022 0.000 1.208 104 W CA 1.060 58.420 57.345 0.025 0.000 1.274 104 W CB -0.643 28.826 29.460 0.016 0.000 1.138 104 W HN 0.334 nan 8.180 nan 0.000 0.515 105 H N 0.548 119.723 119.070 0.174 0.000 2.353 105 H HA -0.143 4.413 4.556 0.000 0.000 0.300 105 H C 2.405 177.806 175.328 0.122 0.000 1.090 105 H CA 2.368 58.514 56.048 0.164 0.000 1.327 105 H CB -0.174 29.773 29.762 0.308 0.000 1.383 105 H HN -0.014 nan 8.280 nan 0.000 0.508 106 R N 0.379 120.955 120.500 0.127 0.000 2.082 106 R HA -0.166 4.175 4.340 0.000 0.000 0.234 106 R C 1.554 177.859 176.300 0.008 0.000 1.136 106 R CA 2.225 58.355 56.100 0.051 0.000 0.935 106 R CB -0.332 30.006 30.300 0.064 0.000 0.842 106 R HN 0.382 nan 8.270 nan 0.000 0.430 107 D N 0.688 121.129 120.400 0.069 0.000 2.116 107 D HA -0.197 4.443 4.640 0.000 0.000 0.193 107 D C 1.880 178.283 176.300 0.172 0.000 0.998 107 D CA 1.203 55.310 54.000 0.178 0.000 0.836 107 D CB -0.345 40.656 40.800 0.336 0.000 0.951 107 D HN 0.208 nan 8.370 nan 0.000 0.449 108 L N 0.733 121.924 121.223 -0.053 0.000 2.017 108 L HA -0.128 4.212 4.340 0.000 0.000 0.208 108 L C 2.342 179.123 176.870 -0.147 0.000 1.073 108 L CA 1.414 56.070 54.840 -0.307 0.000 0.745 108 L CB -0.556 41.258 42.059 -0.408 0.000 0.894 108 L HN 0.095 nan 8.230 nan 0.000 0.432 109 V N -3.128 116.670 119.914 -0.194 0.000 2.788 109 V HA -0.062 4.058 4.120 0.000 0.000 0.251 109 V C 2.448 178.509 176.094 -0.056 0.000 1.068 109 V CA 1.088 63.293 62.300 -0.158 0.000 1.090 109 V CB -0.906 30.750 31.823 -0.277 0.000 0.710 109 V HN 0.415 nan 8.190 nan 0.000 0.467 110 R N 0.265 120.749 120.500 -0.026 0.000 2.241 110 R HA -0.004 4.336 4.340 0.000 0.000 0.224 110 R C 1.991 178.313 176.300 0.037 0.000 1.101 110 R CA 1.471 57.579 56.100 0.014 0.000 0.995 110 R CB -0.317 30.001 30.300 0.029 0.000 0.870 110 R HN 0.569 nan 8.270 nan 0.000 0.463 111 V N -0.953 118.998 119.914 0.061 0.000 2.922 111 V HA 0.010 4.130 4.120 0.000 0.000 0.242 111 V C 0.622 176.746 176.094 0.049 0.000 1.094 111 V CA 0.563 62.913 62.300 0.084 0.000 1.106 111 V CB 0.782 32.722 31.823 0.194 0.000 0.799 111 V HN 0.217 nan 8.190 nan 0.000 0.474 112 C N 1.165 120.477 119.300 0.020 0.000 2.294 112 C HA 0.457 4.917 4.460 0.000 0.000 0.319 112 C C 1.505 176.492 174.990 -0.005 0.000 1.164 112 C CA -0.788 58.234 59.018 0.006 0.000 1.497 112 C CB 0.546 28.281 27.740 -0.009 0.000 2.061 112 C HN 0.533 nan 8.230 nan 0.000 0.438 113 E N 2.396 122.601 120.200 0.009 0.000 2.000 113 E HA -0.159 4.191 4.350 0.000 0.000 0.199 113 E C 0.932 177.542 176.600 0.017 0.000 1.011 113 E CA 1.457 57.863 56.400 0.010 0.000 0.836 113 E CB 0.114 29.824 29.700 0.016 0.000 0.778 113 E HN 0.740 nan 8.360 nan 0.000 0.462 114 N N 0.252 118.966 118.700 0.024 0.000 2.626 114 N HA 0.231 4.971 4.740 0.000 0.000 0.249 114 N C -1.203 174.328 175.510 0.036 0.000 1.021 114 N CA -0.222 52.847 53.050 0.033 0.000 0.886 114 N CB 0.395 38.900 38.487 0.030 0.000 1.149 114 N HN 0.255 nan 8.380 nan 0.000 0.517 115 I N -0.278 120.319 120.570 0.046 0.000 2.828 115 I HA 0.686 4.856 4.170 0.000 0.000 0.302 115 I C -2.776 173.395 176.117 0.089 0.000 1.101 115 I CA -2.641 58.690 61.300 0.052 0.000 1.031 115 I CB 2.066 40.094 38.000 0.046 0.000 1.231 115 I HN 0.119 nan 8.210 nan 0.000 0.427 116 P HA 0.415 nan 4.420 nan 0.000 0.271 116 P C -0.970 176.493 177.300 0.272 0.000 1.220 116 P CA 0.238 63.471 63.100 0.223 0.000 0.768 116 P CB 0.537 32.288 31.700 0.085 0.000 0.848 117 I N 2.961 123.713 120.570 0.304 0.000 2.478 117 I HA 0.275 4.445 4.170 0.000 0.000 0.287 117 I C -0.463 175.670 176.117 0.026 0.000 1.042 117 I CA -1.094 60.301 61.300 0.158 0.000 1.067 117 I CB 2.252 40.338 38.000 0.144 0.000 1.233 117 I HN -0.023 nan 8.210 nan 0.000 0.431 118 V N 6.600 126.486 119.914 -0.047 0.000 2.532 118 V HA 0.412 4.532 4.120 0.000 0.000 0.295 118 V C -0.026 176.003 176.094 -0.108 0.000 1.041 118 V CA -0.663 61.504 62.300 -0.221 0.000 0.926 118 V CB 2.297 33.989 31.823 -0.218 0.000 0.992 118 V HN 0.504 nan 8.190 nan 0.000 0.457 119 L N 3.832 125.005 121.223 -0.084 0.000 2.295 119 L HA 0.575 4.915 4.340 0.000 0.000 0.285 119 L C -1.118 175.780 176.870 0.046 0.000 1.035 119 L CA -0.162 54.750 54.840 0.121 0.000 0.806 119 L CB 1.367 43.611 42.059 0.307 0.000 1.214 119 L HN 0.737 nan 8.230 nan 0.000 0.426 120 C N 3.225 122.541 119.300 0.026 0.000 2.397 120 C HA 0.511 4.971 4.460 0.000 0.000 0.325 120 C C 0.657 175.371 174.990 -0.459 0.000 1.201 120 C CA -0.969 57.890 59.018 -0.266 0.000 1.377 120 C CB 1.084 28.590 27.740 -0.389 0.000 2.038 120 C HN 0.931 nan 8.230 nan 0.000 0.457 121 G N 2.798 111.252 108.800 -0.577 0.000 2.350 121 G HA2 0.384 4.344 3.960 0.000 0.000 0.306 121 G HA3 0.384 4.344 3.960 0.000 0.000 0.306 121 G C -0.392 174.200 174.900 -0.513 0.000 1.094 121 G CA 0.085 44.535 45.100 -1.083 0.000 0.953 121 G HN 0.720 nan 8.290 nan 0.000 0.420 122 N N 1.326 119.745 118.700 -0.468 0.000 2.495 122 N HA 0.289 5.029 4.740 0.000 0.000 0.280 122 N C 0.538 175.974 175.510 -0.122 0.000 1.168 122 N CA -0.447 52.469 53.050 -0.224 0.000 0.978 122 N CB 0.528 38.901 38.487 -0.190 0.000 1.191 122 N HN 0.554 nan 8.380 nan 0.000 0.497 123 K N -0.264 120.116 120.400 -0.034 0.000 3.330 123 K HA -0.106 4.214 4.320 0.000 0.000 0.284 123 K C 0.609 177.191 176.600 -0.030 0.000 1.264 123 K CA 0.714 56.994 56.287 -0.013 0.000 0.832 123 K CB -2.361 30.134 32.500 -0.009 0.000 1.394 123 K HN 0.425 nan 8.250 nan 0.000 0.516 124 V N -1.523 118.372 119.914 -0.032 0.000 3.380 124 V HA -0.131 3.989 4.120 0.000 0.000 0.268 124 V C 1.955 177.989 176.094 -0.101 0.000 1.168 124 V CA 1.703 63.969 62.300 -0.057 0.000 1.156 124 V CB -0.251 31.545 31.823 -0.045 0.000 0.785 124 V HN 0.409 nan 8.190 nan 0.000 0.487 125 D N 0.778 121.124 120.400 -0.089 0.000 2.277 125 D HA -0.049 4.591 4.640 0.000 0.000 0.208 125 D C 0.955 177.206 176.300 -0.082 0.000 0.962 125 D CA 0.194 54.130 54.000 -0.108 0.000 0.865 125 D CB -0.088 40.646 40.800 -0.110 0.000 0.939 125 D HN 0.529 nan 8.370 nan 0.000 0.510 126 I N 1.578 122.115 120.570 -0.056 0.000 2.517 126 I HA -0.013 4.157 4.170 0.000 0.000 0.285 126 I C 1.427 177.521 176.117 -0.038 0.000 1.106 126 I CA -0.171 61.106 61.300 -0.038 0.000 1.402 126 I CB 0.971 38.961 38.000 -0.017 0.000 1.399 126 I HN -0.206 nan 8.210 nan 0.000 0.535 127 K N 3.153 123.530 120.400 -0.037 0.000 2.360 127 K HA -0.145 4.175 4.320 0.000 0.000 0.201 127 K C 0.249 176.834 176.600 -0.024 0.000 1.046 127 K CA 0.952 57.218 56.287 -0.036 0.000 0.945 127 K CB -0.095 32.385 32.500 -0.034 0.000 0.750 127 K HN 0.489 nan 8.250 nan 0.000 0.464 128 D N 1.162 121.553 120.400 -0.016 0.000 2.767 128 D HA 0.028 4.668 4.640 0.000 0.000 0.241 128 D C -0.732 175.566 176.300 -0.003 0.000 1.187 128 D CA -0.239 53.756 54.000 -0.007 0.000 0.999 128 D CB 0.150 40.950 40.800 -0.001 0.000 1.042 128 D HN -0.057 nan 8.370 nan 0.000 0.510 129 R N 1.851 122.346 120.500 -0.008 0.000 2.370 129 R HA 0.080 4.420 4.340 0.000 0.000 0.309 129 R C 0.786 177.089 176.300 0.004 0.000 1.059 129 R CA -0.044 56.054 56.100 -0.003 0.000 0.981 129 R CB 0.525 30.819 30.300 -0.010 0.000 0.972 129 R HN 0.036 nan 8.270 nan 0.000 0.437 130 K N 2.888 123.297 120.400 0.015 0.000 2.244 130 K HA 0.095 4.415 4.320 0.000 0.000 0.200 130 K C 0.137 176.745 176.600 0.014 0.000 1.052 130 K CA 0.577 56.876 56.287 0.018 0.000 0.980 130 K CB 0.525 33.043 32.500 0.031 0.000 0.838 130 K HN 0.350 nan 8.250 nan 0.000 0.481 131 V N 4.690 124.617 119.914 0.021 0.000 2.322 131 V HA 0.107 4.227 4.120 0.000 0.000 0.258 131 V C 0.194 176.265 176.094 -0.038 0.000 1.074 131 V CA -0.738 61.553 62.300 -0.016 0.000 0.909 131 V CB 0.319 32.155 31.823 0.023 0.000 1.090 131 V HN 0.012 nan 8.190 nan 0.000 0.486 132 K N 3.152 123.520 120.400 -0.053 0.000 2.448 132 K HA 0.251 4.571 4.320 0.000 0.000 0.278 132 K C 1.514 178.070 176.600 -0.074 0.000 1.009 132 K CA 0.416 56.675 56.287 -0.046 0.000 0.995 132 K CB 0.921 33.399 32.500 -0.037 0.000 0.917 132 K HN 0.626 nan 8.250 nan 0.000 0.481 133 A N 3.857 126.653 122.820 -0.040 0.000 1.997 133 A HA -0.265 4.055 4.320 0.000 0.000 0.221 133 A C 2.002 179.544 177.584 -0.070 0.000 1.172 133 A CA 2.205 54.216 52.037 -0.044 0.000 0.645 133 A CB -0.440 18.567 19.000 0.013 0.000 0.813 133 A HN 0.846 nan 8.150 nan 0.000 0.454 134 K N -0.343 120.025 120.400 -0.053 0.000 2.152 134 K HA -0.111 4.209 4.320 0.000 0.000 0.206 134 K C 1.492 178.052 176.600 -0.067 0.000 1.048 134 K CA 1.905 58.164 56.287 -0.046 0.000 0.933 134 K CB -0.284 32.197 32.500 -0.032 0.000 0.721 134 K HN 0.353 nan 8.250 nan 0.000 0.447 135 S N 0.707 116.341 115.700 -0.110 0.000 2.528 135 S HA 0.202 4.672 4.470 0.000 0.000 0.219 135 S C 0.700 175.181 174.600 -0.198 0.000 0.985 135 S CA -0.133 57.993 58.200 -0.123 0.000 0.914 135 S CB 0.034 63.152 63.200 -0.136 0.000 0.776 135 S HN 0.247 nan 8.310 nan 0.000 0.526 136 I N 2.842 123.244 120.570 -0.280 0.000 2.311 136 I HA 0.121 4.291 4.170 0.000 0.000 0.297 136 I C 0.796 176.915 176.117 0.004 0.000 1.131 136 I CA -0.173 60.926 61.300 -0.335 0.000 1.289 136 I CB 0.548 38.231 38.000 -0.527 0.000 1.446 136 I HN 0.050 nan 8.210 nan 0.000 0.524 137 V N 2.208 122.212 119.914 0.150 0.000 3.380 137 V HA 0.060 4.180 4.120 0.000 0.000 0.277 137 V C 1.510 177.555 176.094 -0.082 0.000 1.590 137 V CA -0.028 62.261 62.300 -0.018 0.000 1.019 137 V CB -0.507 31.285 31.823 -0.053 0.000 0.828 137 V HN 0.567 nan 8.190 nan 0.000 0.427 138 F N 4.094 124.060 119.950 0.026 0.000 2.147 138 F HA -0.267 4.261 4.527 0.000 0.000 0.301 138 F C 2.580 178.299 175.800 -0.134 0.000 1.084 138 F CA 2.747 60.693 58.000 -0.090 0.000 1.268 138 F CB -0.249 38.654 39.000 -0.161 0.000 1.009 138 F HN 0.577 nan 8.300 nan 0.000 0.486 139 H N -0.663 118.327 119.070 -0.133 0.000 2.491 139 H HA -0.029 4.528 4.556 0.000 0.000 0.290 139 H C 2.166 177.333 175.328 -0.268 0.000 1.050 139 H CA 1.204 57.118 56.048 -0.224 0.000 1.309 139 H CB -0.875 28.861 29.762 -0.044 0.000 1.392 139 H HN 0.226 nan 8.280 nan 0.000 0.554 140 R N 1.163 121.218 120.500 -0.741 0.000 2.094 140 R HA -0.052 4.288 4.340 0.000 0.000 0.239 140 R C 2.335 178.443 176.300 -0.320 0.000 1.137 140 R CA 1.884 57.685 56.100 -0.498 0.000 0.943 140 R CB -0.039 30.002 30.300 -0.431 0.000 0.850 140 R HN 0.316 nan 8.270 nan 0.000 0.433 141 K N -0.320 119.864 120.400 -0.360 0.000 2.400 141 K HA 0.059 4.379 4.320 0.000 0.000 0.194 141 K C 0.876 177.303 176.600 -0.289 0.000 1.033 141 K CA 0.370 56.490 56.287 -0.279 0.000 1.021 141 K CB 0.505 32.852 32.500 -0.255 0.000 0.808 141 K HN -0.069 nan 8.250 nan 0.000 0.505 142 K N 0.722 120.876 120.400 -0.412 0.000 2.404 142 K HA 0.083 4.403 4.320 0.000 0.000 0.194 142 K C -0.146 176.368 176.600 -0.142 0.000 1.023 142 K CA 0.106 56.185 56.287 -0.345 0.000 1.094 142 K CB 0.039 32.122 32.500 -0.694 0.000 0.841 142 K HN 0.060 nan 8.250 nan 0.000 0.523 143 N N 1.102 119.725 118.700 -0.129 0.000 2.725 143 N HA -0.197 4.543 4.740 0.000 0.000 0.251 143 N C -0.720 174.796 175.510 0.011 0.000 1.031 143 N CA 0.713 53.740 53.050 -0.037 0.000 0.720 143 N CB -1.829 36.662 38.487 0.006 0.000 0.930 143 N HN 0.257 nan 8.380 nan 0.000 0.543 144 L N -0.724 120.486 121.223 -0.022 0.000 2.352 144 L HA 0.496 4.836 4.340 0.000 0.000 0.269 144 L C 0.847 177.633 176.870 -0.140 0.000 1.034 144 L CA -0.995 53.827 54.840 -0.031 0.000 0.806 144 L CB 1.019 43.095 42.059 0.029 0.000 1.244 144 L HN -0.013 nan 8.230 nan 0.000 0.447 145 Q N 0.780 120.293 119.800 -0.479 0.000 2.230 145 Q HA 0.314 4.654 4.340 0.000 0.000 0.248 145 Q C -1.655 173.959 176.000 -0.644 0.000 0.915 145 Q CA -0.140 55.182 55.803 -0.801 0.000 0.900 145 Q CB 1.258 28.903 28.738 -1.823 0.000 1.229 145 Q HN 0.394 nan 8.270 nan 0.000 0.439 146 Y N 3.355 123.135 120.300 -0.866 0.000 2.446 146 Y HA 0.595 5.145 4.550 0.000 0.000 0.345 146 Y C -1.927 173.466 175.900 -0.844 0.000 0.984 146 Y CA -0.860 56.781 58.100 -0.765 0.000 1.058 146 Y CB 1.213 39.127 38.460 -0.909 0.000 1.220 146 Y HN 0.684 nan 8.280 nan 0.000 0.455 147 Y N 2.841 122.300 120.300 -1.402 0.000 2.470 147 Y HA 0.274 4.824 4.550 0.000 0.000 0.341 147 Y C -0.744 174.422 175.900 -1.224 0.000 1.021 147 Y CA -1.572 55.882 58.100 -1.076 0.000 1.025 147 Y CB 1.441 39.563 38.460 -0.564 0.000 1.266 147 Y HN 0.553 nan 8.280 nan 0.000 0.448 148 D N 3.937 124.067 120.400 -0.450 0.000 2.383 148 D HA 0.371 5.011 4.640 0.000 0.000 0.252 148 D C -0.241 176.053 176.300 -0.009 0.000 1.166 148 D CA 0.448 54.397 54.000 -0.086 0.000 0.879 148 D CB 0.437 41.371 40.800 0.225 0.000 1.164 148 D HN 0.551 nan 8.370 nan 0.000 0.462 149 I N -1.404 119.153 120.570 -0.022 0.000 2.934 149 I HA 0.666 4.836 4.170 0.000 0.000 0.306 149 I C -0.811 175.392 176.117 0.142 0.000 1.110 149 I CA -0.854 60.489 61.300 0.072 0.000 1.019 149 I CB 2.463 40.441 38.000 -0.037 0.000 1.227 149 I HN 0.135 nan 8.210 nan 0.000 0.434 150 S N 2.356 118.197 115.700 0.234 0.000 2.672 150 S HA 0.706 5.176 4.470 0.000 0.000 0.291 150 S C 0.433 175.167 174.600 0.223 0.000 1.145 150 S CA 0.028 58.329 58.200 0.169 0.000 1.013 150 S CB 1.756 65.008 63.200 0.086 0.000 1.017 150 S HN 0.950 nan 8.310 nan 0.000 0.487 151 A N 4.833 127.845 122.820 0.320 0.000 2.014 151 A HA 0.079 4.399 4.320 0.000 0.000 0.218 151 A C 1.968 179.635 177.584 0.139 0.000 1.163 151 A CA 1.104 53.399 52.037 0.430 0.000 0.652 151 A CB -0.311 19.074 19.000 0.641 0.000 0.808 151 A HN 0.803 nan 8.150 nan 0.000 0.449 152 K N 0.309 120.678 120.400 -0.051 0.000 1.991 152 K HA -0.105 4.215 4.320 0.000 0.000 0.207 152 K C 2.010 178.346 176.600 -0.440 0.000 1.045 152 K CA 1.671 57.547 56.287 -0.685 0.000 0.937 152 K CB -0.149 31.889 32.500 -0.771 0.000 0.720 152 K HN 0.565 nan 8.250 nan 0.000 0.438 153 S N -0.205 115.342 115.700 -0.255 0.000 2.575 153 S HA 0.074 4.544 4.470 0.000 0.000 0.215 153 S C 0.302 174.809 174.600 -0.156 0.000 0.966 153 S CA 0.169 58.258 58.200 -0.185 0.000 0.911 153 S CB -0.272 62.858 63.200 -0.117 0.000 0.780 153 S HN 0.465 nan 8.310 nan 0.000 0.514 154 N N -0.284 118.263 118.700 -0.254 0.000 2.782 154 N HA -0.230 4.510 4.740 0.000 0.000 0.251 154 N C -0.860 174.645 175.510 -0.009 0.000 1.101 154 N CA 0.464 53.291 53.050 -0.371 0.000 0.764 154 N CB -1.293 36.948 38.487 -0.411 0.000 1.122 154 N HN 0.706 nan 8.380 nan 0.000 0.561 155 Y N 1.886 122.165 120.300 -0.036 0.000 2.465 155 Y HA 0.112 4.662 4.550 0.000 0.000 0.331 155 Y C 1.064 177.016 175.900 0.088 0.000 1.102 155 Y CA 0.921 59.029 58.100 0.015 0.000 1.358 155 Y CB 0.013 38.466 38.460 -0.013 0.000 1.213 155 Y HN 0.159 nan 8.280 nan 0.000 0.525 156 N N 4.463 122.905 118.700 -0.430 0.000 2.708 156 N HA -0.366 4.375 4.740 0.000 0.000 0.249 156 N C 0.754 176.276 175.510 0.020 0.000 1.097 156 N CA 0.758 53.587 53.050 -0.367 0.000 0.710 156 N CB -1.258 36.854 38.487 -0.625 0.000 1.032 156 N HN 0.792 nan 8.380 nan 0.000 0.551 157 F N 0.822 120.786 119.950 0.025 0.000 2.120 157 F HA -0.219 4.309 4.527 0.000 0.000 0.300 157 F C 2.148 178.230 175.800 0.469 0.000 1.095 157 F CA 1.444 59.594 58.000 0.251 0.000 1.249 157 F CB 0.215 39.270 39.000 0.092 0.000 0.995 157 F HN 0.237 nan 8.300 nan 0.000 0.480 158 E N -0.768 119.652 120.200 0.367 0.000 2.452 158 E HA -0.063 4.287 4.350 0.000 0.000 0.197 158 E C 1.817 178.518 176.600 0.168 0.000 1.022 158 E CA -0.215 56.435 56.400 0.417 0.000 0.890 158 E CB 0.130 30.118 29.700 0.479 0.000 0.918 158 E HN 0.282 nan 8.360 nan 0.000 0.496 159 K N 1.013 121.343 120.400 -0.116 0.000 2.034 159 K HA -0.154 4.166 4.320 0.000 0.000 0.214 159 K C -0.734 175.681 176.600 -0.308 0.000 1.051 159 K CA 1.509 57.501 56.287 -0.492 0.000 0.931 159 K CB -1.463 30.298 32.500 -1.233 0.000 0.715 159 K HN 0.123 nan 8.250 nan 0.000 0.446 160 P HA -0.145 nan 4.420 nan 0.000 0.216 160 P C 1.418 178.584 177.300 -0.222 0.000 1.153 160 P CA 1.404 64.384 63.100 -0.200 0.000 0.858 160 P CB -0.129 31.282 31.700 -0.481 0.000 0.789 161 F N -1.444 118.455 119.950 -0.084 0.000 2.128 161 F HA -0.066 4.461 4.527 0.000 0.000 0.295 161 F C 2.320 178.185 175.800 0.109 0.000 1.100 161 F CA 0.766 58.641 58.000 -0.209 0.000 1.260 161 F CB -1.616 37.017 39.000 -0.612 0.000 1.009 161 F HN -0.197 nan 8.300 nan 0.000 0.476 162 L N -0.593 120.776 121.223 0.244 0.000 1.990 162 L HA -0.255 4.086 4.340 0.000 0.000 0.213 162 L C 2.208 179.101 176.870 0.038 0.000 1.072 162 L CA 1.863 56.612 54.840 -0.152 0.000 0.755 162 L CB -1.083 40.678 42.059 -0.496 0.000 0.889 162 L HN 0.343 nan 8.230 nan 0.000 0.432 163 W N -0.163 121.114 121.300 -0.039 0.000 2.333 163 W HA -0.254 4.406 4.660 0.000 0.000 0.316 163 W C 2.377 178.912 176.519 0.026 0.000 1.215 163 W CA 2.260 59.619 57.345 0.023 0.000 1.278 163 W CB -0.299 29.238 29.460 0.128 0.000 1.154 163 W HN 0.132 nan 8.180 nan 0.000 0.486 164 L N 0.242 121.626 121.223 0.267 0.000 2.042 164 L HA -0.237 4.104 4.340 0.000 0.000 0.210 164 L C 2.671 179.562 176.870 0.034 0.000 1.076 164 L CA 1.448 56.352 54.840 0.107 0.000 0.749 164 L CB -1.420 40.727 42.059 0.146 0.000 0.893 164 L HN 0.133 nan 8.230 nan 0.000 0.432 165 A N 0.112 123.061 122.820 0.215 0.000 1.902 165 A HA -0.194 4.126 4.320 0.000 0.000 0.217 165 A C 2.358 179.906 177.584 -0.060 0.000 1.181 165 A CA 1.390 53.519 52.037 0.152 0.000 0.623 165 A CB -0.434 18.769 19.000 0.338 0.000 0.818 165 A HN 0.335 nan 8.150 nan 0.000 0.443 166 R N -0.656 119.760 120.500 -0.140 0.000 2.148 166 R HA -0.039 4.301 4.340 0.000 0.000 0.227 166 R C 1.760 177.878 176.300 -0.304 0.000 1.103 166 R CA 1.127 57.102 56.100 -0.209 0.000 0.983 166 R CB -0.077 30.084 30.300 -0.231 0.000 0.874 166 R HN 0.294 nan 8.270 nan 0.000 0.451 167 K N 0.561 120.686 120.400 -0.458 0.000 2.137 167 K HA 0.031 4.351 4.320 0.000 0.000 0.202 167 K C 2.040 178.450 176.600 -0.317 0.000 1.052 167 K CA 0.801 56.797 56.287 -0.484 0.000 0.961 167 K CB -0.020 32.005 32.500 -0.792 0.000 0.741 167 K HN 0.183 nan 8.250 nan 0.000 0.452 168 L N 0.730 121.752 121.223 -0.335 0.000 2.217 168 L HA -0.063 4.277 4.340 0.000 0.000 0.211 168 L C 2.094 178.819 176.870 -0.242 0.000 1.107 168 L CA 0.530 55.120 54.840 -0.417 0.000 0.783 168 L CB -0.175 41.327 42.059 -0.929 0.000 0.919 168 L HN 0.043 nan 8.230 nan 0.000 0.442 169 I N -0.754 119.719 120.570 -0.162 0.000 2.385 169 I HA 0.074 4.244 4.170 0.000 0.000 0.244 169 I C 1.747 177.835 176.117 -0.047 0.000 1.089 169 I CA 1.497 62.770 61.300 -0.045 0.000 1.410 169 I CB -1.013 36.977 38.000 -0.017 0.000 1.117 169 I HN 0.385 nan 8.210 nan 0.000 0.429 170 G N 1.072 109.821 108.800 -0.086 0.000 2.175 170 G HA2 -0.178 3.783 3.960 0.000 0.000 0.182 170 G HA3 -0.178 3.783 3.960 0.000 0.000 0.182 170 G C -0.044 174.819 174.900 -0.062 0.000 1.003 170 G CA 0.082 45.138 45.100 -0.073 0.000 0.666 170 G HN 0.357 nan 8.290 nan 0.000 0.506 171 D N 0.930 121.292 120.400 -0.064 0.000 2.472 171 D HA 0.459 5.099 4.640 0.000 0.000 0.234 171 D C -0.507 175.754 176.300 -0.064 0.000 1.088 171 D CA -1.982 51.989 54.000 -0.047 0.000 0.882 171 D CB 1.779 42.564 40.800 -0.024 0.000 1.037 171 D HN 0.122 nan 8.370 nan 0.000 0.520 172 P HA -0.077 nan 4.420 nan 0.000 0.222 172 P C 0.484 177.758 177.300 -0.043 0.000 1.147 172 P CA 0.604 63.670 63.100 -0.058 0.000 0.790 172 P CB 0.578 32.256 31.700 -0.037 0.000 0.780 173 N N -0.392 118.288 118.700 -0.033 0.000 2.353 173 N HA 0.031 4.771 4.740 0.000 0.000 0.185 173 N C 0.797 176.289 175.510 -0.029 0.000 1.098 173 N CA -0.181 52.854 53.050 -0.025 0.000 0.872 173 N CB -0.386 38.094 38.487 -0.013 0.000 0.970 173 N HN 0.167 nan 8.380 nan 0.000 0.467 174 L N 2.885 124.086 121.223 -0.036 0.000 2.578 174 L HA -0.071 4.269 4.340 0.000 0.000 0.279 174 L C 0.269 177.096 176.870 -0.073 0.000 1.227 174 L CA 0.473 55.294 54.840 -0.030 0.000 0.900 174 L CB 0.106 42.150 42.059 -0.025 0.000 1.144 174 L HN 0.249 nan 8.230 nan 0.000 0.496 175 E N 4.892 125.062 120.200 -0.051 0.000 2.317 175 E HA 0.243 4.593 4.350 0.000 0.000 0.270 175 E C -1.250 175.344 176.600 -0.010 0.000 0.899 175 E CA -0.608 55.721 56.400 -0.119 0.000 0.814 175 E CB 0.452 30.105 29.700 -0.077 0.000 1.296 175 E HN 0.500 nan 8.360 nan 0.000 0.404 176 F N 1.671 121.658 119.950 0.062 0.000 2.509 176 F HA 0.565 5.093 4.527 0.000 0.000 0.350 176 F C -0.732 175.136 175.800 0.114 0.000 1.220 176 F CA -0.960 57.103 58.000 0.105 0.000 1.151 176 F CB 0.586 39.674 39.000 0.146 0.000 1.379 176 F HN 0.219 nan 8.300 nan 0.000 0.610 177 V N 4.017 124.094 119.914 0.271 0.000 3.019 177 V HA 0.875 4.995 4.120 0.000 0.000 0.317 177 V C 0.492 176.694 176.094 0.179 0.000 1.094 177 V CA -0.362 62.061 62.300 0.205 0.000 1.000 177 V CB 1.561 33.450 31.823 0.110 0.000 1.060 177 V HN 1.391 nan 8.190 nan 0.000 0.443 178 A N 4.316 127.216 122.820 0.134 0.000 6.624 178 A HA -0.146 4.174 4.320 0.000 0.000 0.256 178 A C -0.230 177.402 177.584 0.080 0.000 2.105 178 A CA 1.643 53.730 52.037 0.084 0.000 0.727 178 A CB -1.224 17.810 19.000 0.056 0.000 1.026 178 A HN 1.904 nan 8.150 nan 0.000 0.385 179 M N 0.000 119.587 119.600 -0.021 0.000 2.572 179 M HA 0.000 4.480 4.480 0.000 0.000 0.227 179 M CA 0.000 55.178 55.300 -0.204 0.000 0.988 179 M CB 0.000 32.459 32.600 -0.235 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411