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 2igb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQKAVVMDEQ AIRRALTRIA HEIIERNKGI DGCVLVGIKT RGIYLARRLA DATA SEQUENCE ERIEQIEGAS VPVGELDITL YRDXXXXXXD DHEPLVKGTN VPFPVTERNV DATA SEQUENCE ILVDDVLFTG RTVRAAMDAV MDLGRPARIQ LAVLVDRGHR ELPIRADFVG DATA SEQUENCE KNVPTSRSEL IVVELSEVDG IDQVSIHEK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.137 176.300 -0.271 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 Q N 1.845 121.360 119.800 -0.475 0.000 2.296 2 Q HA 0.250 4.590 4.340 -0.000 0.000 0.263 2 Q C -0.005 175.798 176.000 -0.328 0.000 1.026 2 Q CA 0.131 55.488 55.803 -0.744 0.000 0.912 2 Q CB 1.279 29.708 28.738 -0.514 0.000 1.198 2 Q HN 0.779 nan 8.270 nan 0.000 0.407 3 K N 2.138 122.380 120.400 -0.263 0.000 2.067 3 K HA 0.164 4.484 4.320 -0.000 0.000 0.203 3 K C -0.307 176.239 176.600 -0.090 0.000 1.048 3 K CA 0.972 57.184 56.287 -0.124 0.000 0.954 3 K CB 0.489 32.944 32.500 -0.075 0.000 0.737 3 K HN 0.627 nan 8.250 nan 0.000 0.444 4 A N 0.268 123.038 122.820 -0.082 0.000 2.566 4 A HA 0.424 4.744 4.320 -0.000 0.000 0.297 4 A C -1.323 176.244 177.584 -0.029 0.000 1.059 4 A CA -0.746 51.265 52.037 -0.044 0.000 0.691 4 A CB 1.533 20.519 19.000 -0.023 0.000 1.282 4 A HN -0.083 nan 8.150 nan 0.000 0.401 5 V N 2.811 122.715 119.914 -0.017 0.000 2.488 5 V HA 0.316 4.436 4.120 -0.000 0.000 0.277 5 V C 1.338 177.436 176.094 0.006 0.000 1.046 5 V CA 0.616 62.917 62.300 0.001 0.000 0.986 5 V CB 1.123 32.947 31.823 0.001 0.000 0.989 5 V HN 1.317 nan 8.190 nan 0.000 0.475 6 V N 1.948 121.870 119.914 0.014 0.000 3.635 6 V HA 0.461 4.581 4.120 -0.000 0.000 0.266 6 V C 0.394 176.498 176.094 0.016 0.000 1.316 6 V CA 0.354 62.663 62.300 0.015 0.000 1.060 6 V CB 0.024 31.857 31.823 0.017 0.000 0.820 6 V HN 0.681 nan 8.190 nan 0.000 0.447 7 M N 2.738 122.349 119.600 0.018 0.000 2.224 7 M HA 0.487 4.967 4.480 -0.000 0.000 0.281 7 M C -1.508 174.801 176.300 0.015 0.000 1.025 7 M CA -0.561 54.749 55.300 0.017 0.000 0.954 7 M CB 2.323 34.935 32.600 0.020 0.000 1.639 7 M HN 0.374 nan 8.290 nan 0.000 0.461 8 D N 1.086 121.493 120.400 0.012 0.000 2.478 8 D HA 0.107 4.747 4.640 -0.000 0.000 0.269 8 D C 0.770 177.075 176.300 0.008 0.000 1.232 8 D CA -0.415 53.591 54.000 0.009 0.000 1.059 8 D CB 0.579 41.383 40.800 0.006 0.000 1.104 8 D HN 0.740 nan 8.370 nan 0.000 0.566 9 E N -1.062 119.141 120.200 0.005 0.000 2.085 9 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 9 E C 1.640 178.243 176.600 0.005 0.000 0.994 9 E CA 1.127 57.529 56.400 0.003 0.000 0.801 9 E CB 0.100 29.800 29.700 -0.001 0.000 0.743 9 E HN 0.307 nan 8.360 nan 0.000 0.453 10 Q N 0.099 119.902 119.800 0.005 0.000 2.079 10 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 10 Q C 2.016 178.022 176.000 0.010 0.000 0.974 10 Q CA 1.523 57.330 55.803 0.007 0.000 0.840 10 Q CB -0.611 28.131 28.738 0.005 0.000 0.898 10 Q HN 0.403 nan 8.270 nan 0.000 0.430 11 A N 0.443 123.270 122.820 0.011 0.000 1.902 11 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 11 A C 2.188 179.783 177.584 0.018 0.000 1.181 11 A CA 1.147 53.193 52.037 0.015 0.000 0.623 11 A CB -0.653 18.356 19.000 0.015 0.000 0.818 11 A HN 0.337 nan 8.150 nan 0.000 0.443 12 I N -0.988 119.592 120.570 0.017 0.000 2.179 12 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 12 I C 2.707 178.835 176.117 0.019 0.000 1.088 12 I CA 1.709 63.021 61.300 0.019 0.000 1.357 12 I CB -0.352 37.657 38.000 0.016 0.000 1.051 12 I HN 0.380 nan 8.210 nan 0.000 0.409 13 R N 1.265 121.774 120.500 0.014 0.000 2.080 13 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 13 R C 2.504 178.816 176.300 0.021 0.000 1.137 13 R CA 1.745 57.853 56.100 0.014 0.000 0.943 13 R CB -0.159 30.147 30.300 0.010 0.000 0.846 13 R HN 0.268 nan 8.270 nan 0.000 0.431 14 R N -0.300 120.213 120.500 0.022 0.000 2.096 14 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 14 R C 2.343 178.664 176.300 0.035 0.000 1.127 14 R CA 1.348 57.464 56.100 0.027 0.000 0.968 14 R CB -0.299 30.013 30.300 0.021 0.000 0.861 14 R HN 0.301 nan 8.270 nan 0.000 0.440 15 A N 1.129 123.968 122.820 0.033 0.000 1.898 15 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 15 A C 2.156 179.764 177.584 0.039 0.000 1.181 15 A CA 1.057 53.118 52.037 0.040 0.000 0.620 15 A CB -0.455 18.569 19.000 0.039 0.000 0.819 15 A HN 0.160 nan 8.150 nan 0.000 0.442 16 L N -0.780 120.461 121.223 0.029 0.000 2.056 16 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 16 L C 2.750 179.626 176.870 0.010 0.000 1.078 16 L CA 1.706 56.555 54.840 0.015 0.000 0.749 16 L CB -0.867 41.198 42.059 0.010 0.000 0.901 16 L HN 0.325 nan 8.230 nan 0.000 0.433 17 T N -0.927 113.647 114.554 0.033 0.000 2.777 17 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 17 T C 2.079 176.862 174.700 0.139 0.000 1.040 17 T CA 0.944 63.083 62.100 0.064 0.000 1.141 17 T CB -0.190 68.729 68.868 0.086 0.000 0.868 17 T HN 0.214 nan 8.240 nan 0.000 0.444 18 R N 0.954 121.522 120.500 0.113 0.000 2.081 18 R HA 0.005 4.344 4.340 -0.000 0.000 0.235 18 R C 2.337 178.694 176.300 0.095 0.000 1.131 18 R CA 1.223 57.398 56.100 0.125 0.000 0.960 18 R CB -0.625 29.720 30.300 0.075 0.000 0.856 18 R HN 0.418 nan 8.270 nan 0.000 0.436 19 I N 0.968 121.561 120.570 0.038 0.000 2.226 19 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 19 I C 2.615 178.628 176.117 -0.172 0.000 1.100 19 I CA 1.280 62.557 61.300 -0.039 0.000 1.374 19 I CB -0.407 37.575 38.000 -0.030 0.000 1.057 19 I HN 0.206 nan 8.210 nan 0.000 0.413 20 A N 0.221 122.955 122.820 -0.142 0.000 1.908 20 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 20 A C 2.223 179.654 177.584 -0.254 0.000 1.181 20 A CA 1.691 53.591 52.037 -0.228 0.000 0.627 20 A CB -0.962 17.898 19.000 -0.233 0.000 0.818 20 A HN 0.433 nan 8.150 nan 0.000 0.445 21 H N -0.404 118.616 119.070 -0.082 0.000 2.353 21 H HA -0.092 4.464 4.556 0.000 0.000 0.300 21 H C 2.080 177.379 175.328 -0.049 0.000 1.090 21 H CA 1.728 57.744 56.048 -0.053 0.000 1.327 21 H CB -0.168 29.580 29.762 -0.023 0.000 1.383 21 H HN 0.690 nan 8.280 nan 0.000 0.508 22 E N 0.372 120.608 120.200 0.060 0.000 2.077 22 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 22 E C 2.386 178.978 176.600 -0.013 0.000 0.989 22 E CA 0.699 57.152 56.400 0.088 0.000 0.800 22 E CB -0.002 29.824 29.700 0.210 0.000 0.746 22 E HN 0.396 nan 8.360 nan 0.000 0.452 23 I N 0.892 121.229 120.570 -0.389 0.000 2.179 23 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 23 I C 2.349 178.388 176.117 -0.129 0.000 1.088 23 I CA 1.157 62.169 61.300 -0.480 0.000 1.357 23 I CB -0.222 37.427 38.000 -0.586 0.000 1.051 23 I HN 0.102 nan 8.210 nan 0.000 0.409 24 I N 0.402 120.905 120.570 -0.111 0.000 2.226 24 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 24 I C 2.624 178.748 176.117 0.013 0.000 1.100 24 I CA 1.455 62.726 61.300 -0.049 0.000 1.374 24 I CB -0.390 37.572 38.000 -0.063 0.000 1.057 24 I HN 0.279 nan 8.210 nan 0.000 0.413 25 E N 1.045 121.271 120.200 0.044 0.000 2.051 25 E HA -0.303 4.047 4.350 -0.000 0.000 0.192 25 E C 2.318 178.968 176.600 0.084 0.000 0.991 25 E CA 1.327 57.769 56.400 0.070 0.000 0.799 25 E CB 0.037 29.790 29.700 0.089 0.000 0.748 25 E HN 0.194 nan 8.360 nan 0.000 0.449 26 R N 0.718 121.297 120.500 0.133 0.000 2.092 26 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 26 R C 1.508 177.876 176.300 0.112 0.000 1.119 26 R CA 1.737 57.932 56.100 0.159 0.000 0.970 26 R CB -0.049 30.440 30.300 0.315 0.000 0.864 26 R HN 0.172 nan 8.270 nan 0.000 0.440 27 N N 0.842 119.600 118.700 0.097 0.000 2.336 27 N HA 0.010 4.750 4.740 -0.000 0.000 0.189 27 N C -0.576 174.957 175.510 0.038 0.000 1.113 27 N CA 0.283 53.372 53.050 0.064 0.000 0.858 27 N CB 0.432 38.953 38.487 0.056 0.000 0.970 27 N HN 0.157 nan 8.380 nan 0.000 0.471 28 K N 0.429 120.851 120.400 0.037 0.000 3.244 28 K HA -0.163 4.157 4.320 -0.000 0.000 0.270 28 K C 0.305 176.913 176.600 0.014 0.000 1.016 28 K CA 0.430 56.732 56.287 0.025 0.000 0.754 28 K CB -1.558 30.957 32.500 0.024 0.000 1.326 28 K HN 0.507 nan 8.250 nan 0.000 0.465 29 G N -0.137 108.667 108.800 0.007 0.000 2.555 29 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.686 29 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.686 29 G C 0.011 174.901 174.900 -0.017 0.000 1.275 29 G CA -0.470 44.626 45.100 -0.007 0.000 0.871 29 G HN 0.489 nan 8.290 nan 0.000 0.603 30 I N -1.460 119.091 120.570 -0.031 0.000 3.956 30 I HA 0.341 4.510 4.170 -0.000 0.000 0.333 30 I C 0.671 176.764 176.117 -0.040 0.000 1.302 30 I CA -0.028 61.246 61.300 -0.043 0.000 1.122 30 I CB 0.282 38.242 38.000 -0.066 0.000 1.013 30 I HN 0.609 nan 8.210 nan 0.000 0.405 31 D N 2.469 122.852 120.400 -0.028 0.000 2.793 31 D HA 0.207 4.847 4.640 -0.000 0.000 0.230 31 D C 1.641 177.929 176.300 -0.020 0.000 1.139 31 D CA 1.664 55.650 54.000 -0.023 0.000 0.838 31 D CB 0.041 40.834 40.800 -0.012 0.000 1.149 31 D HN 0.649 nan 8.370 nan 0.000 0.526 32 G N 2.540 111.324 108.800 -0.026 0.000 2.184 32 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 32 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 32 G C 0.417 175.306 174.900 -0.018 0.000 0.975 32 G CA 0.226 45.316 45.100 -0.016 0.000 0.642 32 G HN 0.745 nan 8.290 nan 0.000 0.536 33 C N 0.584 119.863 119.300 -0.036 0.000 2.401 33 C HA 0.785 5.245 4.460 -0.000 0.000 0.365 33 C C 0.800 175.737 174.990 -0.088 0.000 1.250 33 C CA -0.227 58.768 59.018 -0.038 0.000 2.131 33 C CB 0.757 28.475 27.740 -0.036 0.000 2.445 33 C HN 1.100 nan 8.230 nan 0.000 0.550 34 V N 1.828 121.703 119.914 -0.066 0.000 2.925 34 V HA 0.736 4.856 4.120 -0.000 0.000 0.311 34 V C -0.926 175.156 176.094 -0.020 0.000 1.104 34 V CA -0.754 61.465 62.300 -0.135 0.000 0.954 34 V CB 1.497 33.232 31.823 -0.146 0.000 1.022 34 V HN 0.737 nan 8.190 nan 0.000 0.427 35 L N 3.223 124.431 121.223 -0.026 0.000 2.309 35 L HA 0.778 5.117 4.340 -0.000 0.000 0.282 35 L C -0.721 176.228 176.870 0.132 0.000 1.036 35 L CA -0.809 54.056 54.840 0.042 0.000 0.806 35 L CB 2.036 44.096 42.059 0.002 0.000 1.220 35 L HN 0.575 nan 8.230 nan 0.000 0.429 36 V N 2.066 122.051 119.914 0.118 0.000 2.409 36 V HA 0.464 4.584 4.120 -0.000 0.000 0.290 36 V C 0.473 176.607 176.094 0.066 0.000 1.017 36 V CA -0.617 61.751 62.300 0.114 0.000 0.841 36 V CB 1.510 33.395 31.823 0.104 0.000 1.003 36 V HN 0.860 nan 8.190 nan 0.000 0.426 37 G N 4.557 113.384 108.800 0.046 0.000 2.444 37 G HA2 0.638 4.598 3.960 -0.000 0.000 0.268 37 G HA3 0.638 4.598 3.960 -0.000 0.000 0.268 37 G C -0.568 174.337 174.900 0.008 0.000 1.203 37 G CA -0.419 44.694 45.100 0.021 0.000 0.835 37 G HN 0.640 nan 8.290 nan 0.000 0.543 38 I N 2.060 122.637 120.570 0.011 0.000 2.328 38 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 38 I C 0.038 176.154 176.117 -0.002 0.000 1.012 38 I CA -0.482 60.823 61.300 0.010 0.000 1.195 38 I CB 1.176 39.192 38.000 0.027 0.000 1.350 38 I HN 0.691 nan 8.210 nan 0.000 0.464 39 K N 2.427 122.816 120.400 -0.017 0.000 0.937 39 K HA -0.189 4.131 4.320 -0.000 0.000 0.807 39 K C 0.891 177.453 176.600 -0.065 0.000 2.012 39 K CA 0.747 57.018 56.287 -0.027 0.000 1.378 39 K CB -0.847 31.651 32.500 -0.003 0.000 2.580 39 K HN 0.644 nan 8.250 nan 0.000 0.292 40 T N 0.668 115.182 114.554 -0.068 0.000 2.652 40 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 40 T C 1.699 176.320 174.700 -0.132 0.000 1.039 40 T CA 2.029 64.046 62.100 -0.139 0.000 1.153 40 T CB -0.187 68.658 68.868 -0.038 0.000 0.863 40 T HN 0.371 nan 8.240 nan 0.000 0.428 41 R N 0.326 120.840 120.500 0.024 0.000 2.115 41 R HA 0.046 4.386 4.340 -0.000 0.000 0.226 41 R C 2.887 179.232 176.300 0.075 0.000 1.100 41 R CA 1.004 57.174 56.100 0.117 0.000 0.980 41 R CB -0.570 29.794 30.300 0.107 0.000 0.875 41 R HN 0.434 nan 8.270 nan 0.000 0.445 42 G N 1.068 109.883 108.800 0.026 0.000 2.432 42 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.219 42 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.219 42 G C 1.405 176.308 174.900 0.005 0.000 1.135 42 G CA 0.523 45.639 45.100 0.026 0.000 0.767 42 G HN 0.161 nan 8.290 nan 0.000 0.550 43 I N -0.765 119.764 120.570 -0.069 0.000 2.286 43 I HA -0.093 4.077 4.170 -0.000 0.000 0.245 43 I C 2.370 178.438 176.117 -0.081 0.000 1.104 43 I CA 0.696 61.925 61.300 -0.119 0.000 1.397 43 I CB -0.182 37.679 38.000 -0.232 0.000 1.072 43 I HN 0.073 nan 8.210 nan 0.000 0.417 44 Y N 0.838 121.147 120.300 0.015 0.000 2.181 44 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 44 Y C 2.369 178.273 175.900 0.008 0.000 1.146 44 Y CA 1.190 59.296 58.100 0.010 0.000 1.164 44 Y CB -0.847 37.618 38.460 0.008 0.000 0.982 44 Y HN 0.074 nan 8.280 nan 0.000 0.515 45 L N -0.964 120.358 121.223 0.165 0.000 2.046 45 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 45 L C 2.673 179.578 176.870 0.059 0.000 1.077 45 L CA 1.156 56.052 54.840 0.093 0.000 0.747 45 L CB -0.938 41.166 42.059 0.074 0.000 0.896 45 L HN 0.199 nan 8.230 nan 0.000 0.432 46 A N 0.296 123.145 122.820 0.049 0.000 1.908 46 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 46 A C 2.391 179.990 177.584 0.025 0.000 1.181 46 A CA 1.631 53.685 52.037 0.029 0.000 0.627 46 A CB -0.491 18.526 19.000 0.028 0.000 0.818 46 A HN 0.331 nan 8.150 nan 0.000 0.445 47 R N -0.712 119.818 120.500 0.049 0.000 2.091 47 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 47 R C 2.481 178.803 176.300 0.036 0.000 1.136 47 R CA 1.594 57.725 56.100 0.051 0.000 0.959 47 R CB -0.328 30.030 30.300 0.098 0.000 0.856 47 R HN 0.506 nan 8.270 nan 0.000 0.437 48 R N 0.597 121.125 120.500 0.046 0.000 2.083 48 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 48 R C 2.386 178.680 176.300 -0.010 0.000 1.137 48 R CA 1.336 57.448 56.100 0.020 0.000 0.951 48 R CB -0.491 29.825 30.300 0.027 0.000 0.851 48 R HN 0.219 nan 8.270 nan 0.000 0.434 49 L N 0.170 121.382 121.223 -0.018 0.000 2.046 49 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 49 L C 2.719 179.549 176.870 -0.068 0.000 1.077 49 L CA 1.241 56.049 54.840 -0.054 0.000 0.747 49 L CB -0.607 41.412 42.059 -0.066 0.000 0.896 49 L HN 0.259 nan 8.230 nan 0.000 0.432 50 A N -0.003 122.788 122.820 -0.049 0.000 1.902 50 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 50 A C 2.157 179.707 177.584 -0.055 0.000 1.181 50 A CA 1.661 53.663 52.037 -0.058 0.000 0.623 50 A CB -0.407 18.567 19.000 -0.045 0.000 0.818 50 A HN 0.452 nan 8.150 nan 0.000 0.443 51 E N -0.513 119.664 120.200 -0.038 0.000 2.077 51 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 51 E C 2.342 178.913 176.600 -0.049 0.000 0.989 51 E CA 1.206 57.586 56.400 -0.034 0.000 0.800 51 E CB -0.159 29.531 29.700 -0.018 0.000 0.746 51 E HN 0.540 nan 8.360 nan 0.000 0.452 52 R N 0.416 120.880 120.500 -0.060 0.000 2.073 52 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 52 R C 2.414 178.639 176.300 -0.124 0.000 1.134 52 R CA 1.162 57.212 56.100 -0.084 0.000 0.952 52 R CB -0.305 29.941 30.300 -0.089 0.000 0.850 52 R HN 0.174 nan 8.270 nan 0.000 0.433 53 I N 0.606 121.096 120.570 -0.133 0.000 2.286 53 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 53 I C 2.540 178.592 176.117 -0.110 0.000 1.115 53 I CA 1.349 62.559 61.300 -0.149 0.000 1.392 53 I CB -0.252 37.664 38.000 -0.140 0.000 1.065 53 I HN 0.286 nan 8.210 nan 0.000 0.418 54 E N 0.799 120.949 120.200 -0.084 0.000 2.077 54 E HA -0.306 4.044 4.350 -0.000 0.000 0.193 54 E C 2.244 178.812 176.600 -0.055 0.000 0.989 54 E CA 1.264 57.626 56.400 -0.063 0.000 0.800 54 E CB -0.061 29.608 29.700 -0.051 0.000 0.746 54 E HN 0.455 nan 8.360 nan 0.000 0.452 55 Q N 0.166 119.933 119.800 -0.055 0.000 2.124 55 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 55 Q C 2.131 178.105 176.000 -0.042 0.000 0.977 55 Q CA 1.535 57.314 55.803 -0.041 0.000 0.850 55 Q CB -0.011 28.706 28.738 -0.034 0.000 0.901 55 Q HN 0.415 nan 8.270 nan 0.000 0.429 56 I N 0.256 120.781 120.570 -0.075 0.000 2.286 56 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 56 I C 2.022 178.112 176.117 -0.045 0.000 1.104 56 I CA 0.891 62.148 61.300 -0.072 0.000 1.397 56 I CB -0.006 37.879 38.000 -0.192 0.000 1.072 56 I HN 0.114 nan 8.210 nan 0.000 0.417 57 E N 0.279 120.444 120.200 -0.058 0.000 2.389 57 E HA 0.106 4.456 4.350 -0.000 0.000 0.199 57 E C 1.478 178.059 176.600 -0.032 0.000 0.978 57 E CA 0.740 57.114 56.400 -0.042 0.000 0.912 57 E CB 0.478 30.146 29.700 -0.054 0.000 0.907 57 E HN 0.441 nan 8.360 nan 0.000 0.494 58 G N 1.515 110.294 108.800 -0.035 0.000 2.160 58 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.251 58 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.251 58 G C 0.221 175.102 174.900 -0.031 0.000 1.008 58 G CA 0.528 45.611 45.100 -0.028 0.000 0.724 58 G HN 0.502 nan 8.290 nan 0.000 0.514 59 A N -0.552 122.244 122.820 -0.040 0.000 2.414 59 A HA 0.931 5.251 4.320 -0.000 0.000 0.306 59 A C 0.241 177.792 177.584 -0.055 0.000 1.054 59 A CA 0.542 52.553 52.037 -0.044 0.000 0.724 59 A CB 1.393 20.367 19.000 -0.043 0.000 1.267 59 A HN 1.880 nan 8.150 nan 0.000 0.418 60 S N 0.601 116.267 115.700 -0.057 0.000 2.610 60 S HA 0.665 5.135 4.470 -0.000 0.000 0.273 60 S C -0.316 174.228 174.600 -0.094 0.000 1.274 60 S CA -0.472 57.687 58.200 -0.068 0.000 1.023 60 S CB 1.152 64.317 63.200 -0.058 0.000 0.962 60 S HN 1.033 nan 8.310 nan 0.000 0.523 61 V N 3.237 123.086 119.914 -0.109 0.000 2.448 61 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 61 V C -2.365 173.611 176.094 -0.197 0.000 1.025 61 V CA -1.963 60.246 62.300 -0.151 0.000 0.859 61 V CB 1.054 32.799 31.823 -0.129 0.000 0.988 61 V HN 0.821 nan 8.190 nan 0.000 0.431 62 P HA 0.184 nan 4.420 nan 0.000 0.266 62 P C -0.832 176.249 177.300 -0.365 0.000 1.195 62 P CA 0.054 62.841 63.100 -0.521 0.000 0.768 62 P CB 0.571 31.503 31.700 -1.279 0.000 0.838 63 V N 2.985 122.855 119.914 -0.073 0.000 2.444 63 V HA 0.639 4.759 4.120 -0.000 0.000 0.294 63 V C 0.732 177.035 176.094 0.349 0.000 1.022 63 V CA -0.353 62.014 62.300 0.111 0.000 0.850 63 V CB 1.567 33.422 31.823 0.054 0.000 0.992 63 V HN 0.765 nan 8.190 nan 0.000 0.426 64 G N 3.469 112.519 108.800 0.416 0.000 2.552 64 G HA2 0.812 4.772 3.960 -0.000 0.000 0.324 64 G HA3 0.812 4.772 3.960 -0.000 0.000 0.324 64 G C -1.007 173.939 174.900 0.077 0.000 1.217 64 G CA -0.490 44.740 45.100 0.216 0.000 0.989 64 G HN 0.636 nan 8.290 nan 0.000 0.490 65 E N -0.720 119.480 120.200 0.000 0.000 2.308 65 E HA 0.452 4.802 4.350 -0.000 0.000 0.275 65 E C -1.285 175.298 176.600 -0.030 0.000 0.890 65 E CA -0.480 55.910 56.400 -0.018 0.000 0.754 65 E CB 2.789 32.469 29.700 -0.035 0.000 1.207 65 E HN 0.202 nan 8.360 nan 0.000 0.426 66 L N 1.990 123.200 121.223 -0.021 0.000 2.385 66 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 66 L C -0.961 175.900 176.870 -0.015 0.000 0.990 66 L CA -0.962 53.867 54.840 -0.018 0.000 0.821 66 L CB 1.864 43.919 42.059 -0.007 0.000 1.279 66 L HN 0.487 nan 8.230 nan 0.000 0.412 67 D N 3.808 124.202 120.400 -0.011 0.000 2.349 67 D HA 0.559 5.199 4.640 -0.000 0.000 0.232 67 D C -0.933 175.377 176.300 0.017 0.000 1.071 67 D CA -0.052 53.947 54.000 -0.002 0.000 0.832 67 D CB 1.113 41.911 40.800 -0.004 0.000 1.086 67 D HN 0.260 nan 8.370 nan 0.000 0.504 68 I N 2.777 123.363 120.570 0.026 0.000 2.465 68 I HA 0.387 4.556 4.170 -0.000 0.000 0.291 68 I C 0.177 176.332 176.117 0.064 0.000 1.014 68 I CA -0.593 60.735 61.300 0.046 0.000 1.093 68 I CB 2.215 40.238 38.000 0.038 0.000 1.267 68 I HN 0.391 nan 8.210 nan 0.000 0.431 69 T N 3.867 118.490 114.554 0.115 0.000 2.901 69 T HA 0.659 5.009 4.350 -0.000 0.000 0.293 69 T C -0.717 174.103 174.700 0.200 0.000 1.084 69 T CA -0.886 61.286 62.100 0.120 0.000 1.008 69 T CB 1.634 70.562 68.868 0.100 0.000 1.170 69 T HN 0.316 nan 8.240 nan 0.000 0.509 70 L N 2.142 123.437 121.223 0.121 0.000 2.289 70 L HA 0.478 4.818 4.340 -0.000 0.000 0.285 70 L C -0.995 175.978 176.870 0.172 0.000 1.049 70 L CA -1.017 53.919 54.840 0.159 0.000 0.804 70 L CB 0.776 42.849 42.059 0.024 0.000 1.195 70 L HN 0.679 nan 8.230 nan 0.000 0.428 71 Y N 2.825 123.150 120.300 0.042 0.000 2.387 71 Y HA 0.541 5.091 4.550 -0.000 0.000 0.336 71 Y C 0.120 176.061 175.900 0.069 0.000 1.067 71 Y CA -0.768 57.356 58.100 0.041 0.000 1.114 71 Y CB 1.490 39.968 38.460 0.030 0.000 1.208 71 Y HN 0.458 nan 8.280 nan 0.000 0.458 72 R N 1.044 121.639 120.500 0.158 0.000 2.854 72 R HA 0.478 4.818 4.340 -0.000 0.000 0.271 72 R C -1.034 175.323 176.300 0.095 0.000 0.994 72 R CA -1.074 55.105 56.100 0.133 0.000 0.945 72 R CB 1.681 32.042 30.300 0.101 0.000 1.194 72 R HN 0.848 nan 8.270 nan 0.000 0.476 81 D N -0.274 120.052 120.400 -0.122 0.000 2.252 81 D HA 0.388 5.028 4.640 -0.000 0.000 0.245 81 D C -0.771 175.394 176.300 -0.225 0.000 1.009 81 D CA -0.270 53.538 54.000 -0.320 0.000 0.870 81 D CB 1.624 42.308 40.800 -0.193 0.000 1.251 81 D HN 0.444 nan 8.370 nan 0.000 0.460 82 H N -0.561 118.522 119.070 0.023 0.000 2.907 82 H HA 0.650 5.205 4.556 -0.000 0.000 0.361 82 H C -1.124 174.229 175.328 0.042 0.000 1.194 82 H CA -0.907 55.168 56.048 0.045 0.000 1.152 82 H CB 1.814 31.607 29.762 0.052 0.000 1.867 82 H HN 0.446 nan 8.280 nan 0.000 0.561 83 E N 1.321 121.645 120.200 0.206 0.000 2.241 83 E HA 0.361 4.711 4.350 -0.000 0.000 0.263 83 E C -3.013 173.671 176.600 0.141 0.000 0.882 83 E CA -2.252 54.219 56.400 0.117 0.000 0.769 83 E CB 2.173 31.901 29.700 0.048 0.000 1.185 83 E HN 0.283 nan 8.360 nan 0.000 0.415 84 P HA 0.280 nan 4.420 nan 0.000 0.282 84 P C -0.911 176.407 177.300 0.031 0.000 1.262 84 P CA -0.161 62.996 63.100 0.096 0.000 0.773 84 P CB 0.598 32.344 31.700 0.076 0.000 0.879 85 L N 2.653 123.892 121.223 0.026 0.000 2.354 85 L HA 0.469 4.809 4.340 -0.000 0.000 0.269 85 L C -0.120 176.746 176.870 -0.006 0.000 1.005 85 L CA -1.503 53.290 54.840 -0.078 0.000 0.819 85 L CB 2.180 44.029 42.059 -0.350 0.000 1.311 85 L HN 0.018 nan 8.230 nan 0.000 0.423 86 V N 2.665 122.562 119.914 -0.027 0.000 2.479 86 V HA 0.063 4.183 4.120 -0.000 0.000 0.281 86 V C 1.038 177.138 176.094 0.009 0.000 1.031 86 V CA -0.030 62.268 62.300 -0.004 0.000 1.038 86 V CB 0.777 32.589 31.823 -0.018 0.000 0.981 86 V HN 0.706 nan 8.190 nan 0.000 0.478 87 K N 3.009 123.431 120.400 0.037 0.000 2.361 87 K HA 0.301 4.621 4.320 -0.000 0.000 0.194 87 K C 0.650 177.262 176.600 0.020 0.000 1.032 87 K CA 0.538 56.854 56.287 0.049 0.000 1.048 87 K CB 1.130 33.674 32.500 0.074 0.000 0.842 87 K HN 0.884 nan 8.250 nan 0.000 0.526 88 G N -0.085 108.717 108.800 0.004 0.000 2.596 88 G HA2 0.260 4.220 3.960 -0.000 0.000 0.296 88 G HA3 0.260 4.220 3.960 -0.000 0.000 0.296 88 G C -1.374 173.513 174.900 -0.021 0.000 1.513 88 G CA -0.452 44.642 45.100 -0.009 0.000 0.851 88 G HN -0.137 nan 8.290 nan 0.000 0.548 89 T N 0.906 115.440 114.554 -0.033 0.000 2.991 89 T HA 0.553 4.903 4.350 -0.000 0.000 0.303 89 T C -0.936 173.726 174.700 -0.063 0.000 1.015 89 T CA -0.675 61.396 62.100 -0.050 0.000 1.007 89 T CB 1.682 70.516 68.868 -0.056 0.000 1.034 89 T HN 0.575 nan 8.240 nan 0.000 0.446 90 N N 2.674 121.328 118.700 -0.076 0.000 2.648 90 N HA 0.381 5.121 4.740 -0.000 0.000 0.261 90 N C -1.507 173.914 175.510 -0.148 0.000 1.138 90 N CA -0.429 52.567 53.050 -0.090 0.000 0.804 90 N CB 0.852 39.308 38.487 -0.053 0.000 1.237 90 N HN 0.339 nan 8.380 nan 0.000 0.532 91 V N 4.905 124.662 119.914 -0.262 0.000 2.383 91 V HA 0.390 4.509 4.120 -0.000 0.000 0.264 91 V C -1.878 173.807 176.094 -0.683 0.000 1.001 91 V CA -0.922 61.028 62.300 -0.583 0.000 0.828 91 V CB 1.340 32.847 31.823 -0.526 0.000 1.069 91 V HN 0.470 nan 8.190 nan 0.000 0.451 92 P HA 0.296 nan 4.420 nan 0.000 0.226 92 P C -0.730 176.542 177.300 -0.046 0.000 1.758 92 P CA 0.113 63.100 63.100 -0.189 0.000 0.896 92 P CB -0.573 31.117 31.700 -0.016 0.000 1.784 93 F N -2.668 117.280 119.950 -0.003 0.000 2.719 93 F HA 0.690 5.217 4.527 0.000 0.000 0.309 93 F C -3.088 172.711 175.800 -0.001 0.000 1.138 93 F CA -3.279 54.719 58.000 -0.002 0.000 0.943 93 F CB -0.361 38.638 39.000 -0.003 0.000 1.304 93 F HN -0.348 nan 8.300 nan 0.000 0.445 94 P HA 0.355 nan 4.420 nan 0.000 0.272 94 P C 0.081 177.506 177.300 0.208 0.000 1.223 94 P CA -0.330 62.851 63.100 0.134 0.000 0.784 94 P CB 1.714 33.477 31.700 0.104 0.000 0.923 95 V N 0.092 120.074 119.914 0.113 0.000 3.539 95 V HA 0.021 4.141 4.120 -0.000 0.000 0.262 95 V C 0.497 176.636 176.094 0.074 0.000 1.381 95 V CA 0.656 63.025 62.300 0.116 0.000 1.060 95 V CB 0.081 31.941 31.823 0.062 0.000 0.842 95 V HN 0.567 nan 8.190 nan 0.000 0.445 96 T N 1.979 116.564 114.554 0.052 0.000 2.871 96 T HA 0.074 4.424 4.350 -0.000 0.000 0.296 96 T C 0.699 175.422 174.700 0.038 0.000 0.998 96 T CA 0.656 62.778 62.100 0.037 0.000 1.162 96 T CB 0.074 68.957 68.868 0.025 0.000 0.947 96 T HN 0.639 nan 8.240 nan 0.000 0.536 97 E N 0.081 120.300 120.200 0.032 0.000 3.170 97 E HA -0.207 4.143 4.350 -0.000 0.000 0.284 97 E C 0.142 176.762 176.600 0.032 0.000 0.967 97 E CA 0.576 56.993 56.400 0.028 0.000 0.919 97 E CB -0.364 29.349 29.700 0.022 0.000 1.469 97 E HN 0.380 nan 8.360 nan 0.000 0.444 98 R N 0.768 121.294 120.500 0.043 0.000 2.643 98 R HA 0.354 4.694 4.340 -0.000 0.000 0.272 98 R C 0.041 176.369 176.300 0.046 0.000 0.995 98 R CA -1.022 55.105 56.100 0.045 0.000 1.032 98 R CB 0.450 30.790 30.300 0.068 0.000 1.126 98 R HN -0.002 nan 8.270 nan 0.000 0.505 99 N N 0.707 119.431 118.700 0.040 0.000 2.406 99 N HA 0.070 4.810 4.740 -0.000 0.000 0.251 99 N C -1.154 174.392 175.510 0.061 0.000 1.069 99 N CA -0.132 52.948 53.050 0.050 0.000 0.947 99 N CB 0.655 39.172 38.487 0.050 0.000 1.111 99 N HN 0.216 nan 8.380 nan 0.000 0.497 100 V N 5.642 125.601 119.914 0.074 0.000 2.385 100 V HA 0.312 4.432 4.120 -0.000 0.000 0.269 100 V C 0.491 176.641 176.094 0.092 0.000 1.043 100 V CA -0.570 61.785 62.300 0.090 0.000 0.906 100 V CB 0.343 32.222 31.823 0.095 0.000 0.995 100 V HN 0.551 nan 8.190 nan 0.000 0.467 101 I N 6.444 127.069 120.570 0.092 0.000 2.306 101 I HA 0.303 4.472 4.170 -0.000 0.000 0.288 101 I C 0.079 176.256 176.117 0.099 0.000 1.036 101 I CA -0.110 61.257 61.300 0.112 0.000 1.221 101 I CB 0.835 38.896 38.000 0.101 0.000 1.385 101 I HN 0.394 nan 8.210 nan 0.000 0.472 102 L N 6.809 128.091 121.223 0.100 0.000 2.426 102 L HA 0.348 4.688 4.340 -0.000 0.000 0.271 102 L C -0.291 176.633 176.870 0.089 0.000 1.169 102 L CA -0.335 54.555 54.840 0.083 0.000 0.836 102 L CB 0.756 42.857 42.059 0.070 0.000 1.112 102 L HN 0.294 nan 8.230 nan 0.000 0.465 103 V N 1.629 121.586 119.914 0.071 0.000 2.577 103 V HA 0.491 4.611 4.120 -0.000 0.000 0.303 103 V C -0.709 175.421 176.094 0.059 0.000 1.042 103 V CA -0.600 61.741 62.300 0.069 0.000 0.872 103 V CB 1.960 33.816 31.823 0.053 0.000 0.998 103 V HN 0.682 nan 8.190 nan 0.000 0.423 104 D N 1.466 121.905 120.400 0.065 0.000 2.552 104 D HA 0.343 4.983 4.640 -0.000 0.000 0.239 104 D C 0.210 176.547 176.300 0.061 0.000 1.139 104 D CA -0.330 53.705 54.000 0.059 0.000 0.914 104 D CB 2.621 43.458 40.800 0.061 0.000 1.461 104 D HN 0.608 nan 8.370 nan 0.000 0.462 105 D N -0.368 120.065 120.400 0.056 0.000 2.162 105 D HA -0.015 4.625 4.640 -0.000 0.000 0.203 105 D C 0.356 176.688 176.300 0.053 0.000 0.967 105 D CA 0.872 54.904 54.000 0.053 0.000 0.840 105 D CB 0.160 40.988 40.800 0.047 0.000 0.972 105 D HN 0.079 nan 8.370 nan 0.000 0.482 106 V N 0.654 120.603 119.914 0.058 0.000 2.733 106 V HA 0.325 4.445 4.120 -0.000 0.000 0.306 106 V C -1.162 174.992 176.094 0.101 0.000 1.084 106 V CA -1.130 61.208 62.300 0.065 0.000 0.905 106 V CB 2.289 34.133 31.823 0.036 0.000 1.010 106 V HN 0.127 nan 8.190 nan 0.000 0.424 107 L N 4.618 125.911 121.223 0.116 0.000 2.282 107 L HA 0.616 4.956 4.340 -0.000 0.000 0.288 107 L C -0.581 176.435 176.870 0.243 0.000 1.033 107 L CA 0.442 55.370 54.840 0.147 0.000 0.807 107 L CB 0.838 42.960 42.059 0.106 0.000 1.209 107 L HN 0.674 nan 8.230 nan 0.000 0.423 108 F N 1.513 121.500 119.950 0.062 0.000 2.021 108 F HA 0.106 4.633 4.527 -0.000 0.000 0.211 108 F C 1.700 177.554 175.800 0.090 0.000 1.258 108 F CA 0.385 58.437 58.000 0.086 0.000 1.286 108 F CB 0.634 39.679 39.000 0.076 0.000 1.870 108 F HN 0.500 nan 8.300 nan 0.000 0.187 109 T N -1.507 112.904 114.554 -0.239 0.000 2.995 109 T HA 0.185 4.535 4.350 -0.000 0.000 0.269 109 T C 1.502 176.158 174.700 -0.073 0.000 1.091 109 T CA 1.186 63.118 62.100 -0.281 0.000 1.128 109 T CB -0.155 68.498 68.868 -0.358 0.000 0.891 109 T HN 1.154 nan 8.240 nan 0.000 0.492 110 G N 1.420 110.222 108.800 0.003 0.000 2.195 110 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.246 110 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.246 110 G C 1.074 175.984 174.900 0.017 0.000 0.984 110 G CA 0.325 45.438 45.100 0.020 0.000 0.633 110 G HN 0.554 nan 8.290 nan 0.000 0.525 111 R N 0.036 120.543 120.500 0.012 0.000 2.115 111 R HA 0.053 4.393 4.340 -0.000 0.000 0.230 111 R C 2.680 179.004 176.300 0.040 0.000 1.111 111 R CA 1.759 57.872 56.100 0.022 0.000 0.976 111 R CB -0.487 29.829 30.300 0.027 0.000 0.870 111 R HN 0.410 nan 8.270 nan 0.000 0.445 112 T N 0.576 115.164 114.554 0.057 0.000 2.746 112 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 112 T C 1.958 176.683 174.700 0.042 0.000 1.039 112 T CA 1.280 63.413 62.100 0.055 0.000 1.142 112 T CB -0.146 68.762 68.868 0.067 0.000 0.866 112 T HN -0.009 nan 8.240 nan 0.000 0.444 113 V N 1.468 121.408 119.914 0.043 0.000 2.407 113 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 113 V C 2.642 178.751 176.094 0.025 0.000 1.055 113 V CA 1.569 63.890 62.300 0.036 0.000 1.049 113 V CB -0.613 31.233 31.823 0.039 0.000 0.662 113 V HN 0.373 nan 8.190 nan 0.000 0.455 114 R N 0.284 120.795 120.500 0.019 0.000 2.083 114 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 114 R C 2.322 178.627 176.300 0.008 0.000 1.137 114 R CA 1.836 57.942 56.100 0.010 0.000 0.951 114 R CB -0.466 29.836 30.300 0.004 0.000 0.851 114 R HN 0.483 nan 8.270 nan 0.000 0.434 115 A N 0.642 123.469 122.820 0.011 0.000 1.908 115 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 115 A C 2.341 179.928 177.584 0.005 0.000 1.181 115 A CA 1.836 53.876 52.037 0.005 0.000 0.627 115 A CB -0.716 18.290 19.000 0.010 0.000 0.818 115 A HN 0.567 nan 8.150 nan 0.000 0.445 116 A N -0.694 122.134 122.820 0.013 0.000 1.873 116 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 116 A C 2.288 179.880 177.584 0.013 0.000 1.186 116 A CA 1.850 53.896 52.037 0.014 0.000 0.616 116 A CB -0.550 18.465 19.000 0.024 0.000 0.823 116 A HN 0.633 nan 8.150 nan 0.000 0.442 117 M N -0.357 119.252 119.600 0.015 0.000 2.108 117 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 117 M C 1.216 177.520 176.300 0.007 0.000 1.066 117 M CA 2.418 57.726 55.300 0.014 0.000 1.107 117 M CB -0.359 32.249 32.600 0.013 0.000 1.356 117 M HN 0.322 nan 8.290 nan 0.000 0.406 118 D N 0.634 121.035 120.400 0.001 0.000 2.144 118 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 118 D C 2.010 178.305 176.300 -0.008 0.000 0.984 118 D CA 1.656 55.653 54.000 -0.005 0.000 0.834 118 D CB -0.332 40.462 40.800 -0.010 0.000 0.955 118 D HN 0.538 nan 8.370 nan 0.000 0.465 119 A N 0.522 123.337 122.820 -0.009 0.000 1.902 119 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 119 A C 2.504 180.080 177.584 -0.014 0.000 1.181 119 A CA 1.222 53.250 52.037 -0.015 0.000 0.623 119 A CB -0.734 18.256 19.000 -0.016 0.000 0.818 119 A HN 0.148 nan 8.150 nan 0.000 0.443 120 V N -0.053 119.859 119.914 -0.005 0.000 2.343 120 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 120 V C 2.602 178.696 176.094 0.000 0.000 1.051 120 V CA 1.903 64.203 62.300 -0.000 0.000 1.036 120 V CB -0.657 31.177 31.823 0.017 0.000 0.654 120 V HN 0.504 nan 8.190 nan 0.000 0.451 121 M N 1.061 120.661 119.600 0.001 0.000 2.374 121 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 121 M C 1.636 177.933 176.300 -0.005 0.000 1.067 121 M CA 1.458 56.759 55.300 0.001 0.000 1.103 121 M CB -1.042 31.558 32.600 0.001 0.000 1.402 121 M HN 0.700 nan 8.290 nan 0.000 0.444 122 D N -0.863 119.531 120.400 -0.010 0.000 2.369 122 D HA 0.020 4.660 4.640 -0.000 0.000 0.211 122 D C 1.695 177.984 176.300 -0.019 0.000 1.077 122 D CA 0.135 54.127 54.000 -0.014 0.000 0.842 122 D CB -0.636 40.154 40.800 -0.016 0.000 0.947 122 D HN 0.283 nan 8.370 nan 0.000 0.509 123 L N -0.382 120.828 121.223 -0.022 0.000 2.291 123 L HA 0.300 4.640 4.340 -0.000 0.000 0.214 123 L C 1.434 178.292 176.870 -0.020 0.000 1.120 123 L CA 0.905 55.727 54.840 -0.030 0.000 0.799 123 L CB -0.121 41.910 42.059 -0.046 0.000 0.925 123 L HN 0.372 nan 8.230 nan 0.000 0.446 124 G N -0.991 107.803 108.800 -0.009 0.000 2.399 124 G HA2 0.195 4.155 3.960 -0.000 0.000 0.256 124 G HA3 0.195 4.155 3.960 -0.000 0.000 0.256 124 G C -1.309 173.595 174.900 0.006 0.000 1.236 124 G CA -0.784 44.316 45.100 -0.001 0.000 0.914 124 G HN -0.131 nan 8.290 nan 0.000 0.482 125 R N 1.630 122.138 120.500 0.012 0.000 2.651 125 R HA 0.360 4.700 4.340 -0.000 0.000 0.282 125 R C -2.714 173.599 176.300 0.021 0.000 1.565 125 R CA -1.645 54.463 56.100 0.014 0.000 1.661 125 R CB 1.072 31.379 30.300 0.011 0.000 1.189 125 R HN 0.402 nan 8.270 nan 0.000 0.621 126 P HA 0.037 nan 4.420 nan 0.000 0.269 126 P C 0.569 177.886 177.300 0.028 0.000 1.209 126 P CA 0.060 63.180 63.100 0.034 0.000 0.776 126 P CB 0.987 32.710 31.700 0.039 0.000 0.876 127 A N 3.586 126.424 122.820 0.030 0.000 1.969 127 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 127 A C 1.132 178.731 177.584 0.025 0.000 1.169 127 A CA 1.308 53.359 52.037 0.025 0.000 0.635 127 A CB -0.430 18.584 19.000 0.025 0.000 0.810 127 A HN 0.761 nan 8.150 nan 0.000 0.445 128 R N -2.134 118.385 120.500 0.031 0.000 2.690 128 R HA 0.667 5.007 4.340 -0.000 0.000 0.269 128 R C -2.025 174.300 176.300 0.041 0.000 1.037 128 R CA -0.779 55.339 56.100 0.031 0.000 0.877 128 R CB 0.571 30.890 30.300 0.032 0.000 1.255 128 R HN 0.048 nan 8.270 nan 0.000 0.467 129 I N 2.174 122.766 120.570 0.037 0.000 2.436 129 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 129 I C -0.353 175.792 176.117 0.047 0.000 1.010 129 I CA -0.867 60.460 61.300 0.046 0.000 1.098 129 I CB 2.172 40.194 38.000 0.037 0.000 1.266 129 I HN 0.577 nan 8.210 nan 0.000 0.434 130 Q N 4.697 124.544 119.800 0.078 0.000 2.306 130 Q HA 0.731 5.071 4.340 -0.000 0.000 0.269 130 Q C -1.414 174.653 176.000 0.112 0.000 1.053 130 Q CA -1.028 54.828 55.803 0.088 0.000 0.879 130 Q CB 3.118 31.965 28.738 0.181 0.000 1.344 130 Q HN 0.394 nan 8.270 nan 0.000 0.464 131 L N 0.447 121.728 121.223 0.097 0.000 2.439 131 L HA 0.755 5.095 4.340 -0.000 0.000 0.270 131 L C -1.845 175.148 176.870 0.205 0.000 0.972 131 L CA -0.301 54.610 54.840 0.118 0.000 0.836 131 L CB 1.795 43.886 42.059 0.055 0.000 1.255 131 L HN 0.692 nan 8.230 nan 0.000 0.404 132 A N 5.010 127.984 122.820 0.256 0.000 2.318 132 A HA 0.830 5.150 4.320 -0.000 0.000 0.324 132 A C -0.959 176.718 177.584 0.156 0.000 1.170 132 A CA -0.159 52.048 52.037 0.284 0.000 0.810 132 A CB 1.335 20.476 19.000 0.235 0.000 1.198 132 A HN 1.306 nan 8.150 nan 0.000 0.484 133 V N 1.467 121.463 119.914 0.137 0.000 2.876 133 V HA 0.591 4.711 4.120 -0.000 0.000 0.312 133 V C 0.616 176.763 176.094 0.088 0.000 1.085 133 V CA -0.611 61.748 62.300 0.097 0.000 0.945 133 V CB 1.443 33.317 31.823 0.086 0.000 1.017 133 V HN 0.894 nan 8.190 nan 0.000 0.428 134 L N 3.877 125.142 121.223 0.071 0.000 2.056 134 L HA 0.259 4.599 4.340 -0.000 0.000 0.207 134 L C 0.596 177.500 176.870 0.056 0.000 1.078 134 L CA 2.085 56.961 54.840 0.060 0.000 0.749 134 L CB 0.236 42.326 42.059 0.051 0.000 0.901 134 L HN 0.654 nan 8.230 nan 0.000 0.433 135 V N 0.309 120.256 119.914 0.055 0.000 2.638 135 V HA 0.346 4.466 4.120 -0.000 0.000 0.306 135 V C -1.274 174.855 176.094 0.059 0.000 1.052 135 V CA -1.004 61.325 62.300 0.049 0.000 0.885 135 V CB 1.642 33.487 31.823 0.037 0.000 0.999 135 V HN 0.072 nan 8.190 nan 0.000 0.424 136 D N 3.724 124.158 120.400 0.058 0.000 2.392 136 D HA 0.319 4.958 4.640 -0.000 0.000 0.228 136 D C 0.897 177.238 176.300 0.069 0.000 1.074 136 D CA -0.665 53.377 54.000 0.069 0.000 0.838 136 D CB 1.401 42.234 40.800 0.055 0.000 1.067 136 D HN 0.660 nan 8.370 nan 0.000 0.511 137 R N 2.870 123.430 120.500 0.100 0.000 2.359 137 R HA 0.425 4.765 4.340 -0.000 0.000 0.231 137 R C 1.080 177.479 176.300 0.165 0.000 0.913 137 R CA 0.022 56.185 56.100 0.104 0.000 1.075 137 R CB -0.061 30.265 30.300 0.044 0.000 1.087 137 R HN 0.421 nan 8.270 nan 0.000 0.515 138 G N 1.359 110.234 108.800 0.125 0.000 2.693 138 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.226 138 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.226 138 G C -0.286 174.711 174.900 0.162 0.000 1.354 138 G CA -0.242 44.861 45.100 0.006 0.000 0.873 138 G HN 0.598 nan 8.290 nan 0.000 0.562 139 H N -2.134 117.021 119.070 0.142 0.000 2.931 139 H HA -0.128 4.428 4.556 -0.000 0.000 0.290 139 H C 1.180 176.479 175.328 -0.047 0.000 1.264 139 H CA 1.318 57.416 56.048 0.084 0.000 1.140 139 H CB -1.150 28.741 29.762 0.215 0.000 1.343 139 H HN 0.774 nan 8.280 nan 0.000 0.403 140 R N 1.336 121.856 120.500 0.034 0.000 2.623 140 R HA 0.073 4.413 4.340 -0.000 0.000 0.271 140 R C 1.246 177.522 176.300 -0.040 0.000 1.043 140 R CA 0.682 56.775 56.100 -0.012 0.000 1.083 140 R CB 0.385 30.683 30.300 -0.004 0.000 0.974 140 R HN 0.472 nan 8.270 nan 0.000 0.436 141 E N 2.477 122.636 120.200 -0.069 0.000 2.562 141 E HA 0.195 4.545 4.350 -0.000 0.000 0.214 141 E C -0.411 176.161 176.600 -0.047 0.000 0.979 141 E CA 0.054 56.414 56.400 -0.067 0.000 1.002 141 E CB 0.473 30.110 29.700 -0.106 0.000 1.048 141 E HN 0.314 nan 8.360 nan 0.000 0.488 142 L N 1.028 122.230 121.223 -0.035 0.000 2.415 142 L HA 0.383 4.723 4.340 -0.000 0.000 0.256 142 L C -2.405 174.455 176.870 -0.017 0.000 1.010 142 L CA -2.235 52.590 54.840 -0.024 0.000 0.826 142 L CB 2.340 44.387 42.059 -0.021 0.000 1.405 142 L HN -0.207 nan 8.230 nan 0.000 0.410 143 P HA 0.253 nan 4.420 nan 0.000 0.226 143 P C -0.661 176.633 177.300 -0.011 0.000 1.783 143 P CA 0.360 63.452 63.100 -0.013 0.000 0.980 143 P CB -0.246 31.447 31.700 -0.013 0.000 1.967 144 I N 1.847 122.412 120.570 -0.009 0.000 2.603 144 I HA 0.516 4.686 4.170 -0.000 0.000 0.300 144 I C 0.580 176.694 176.117 -0.005 0.000 1.017 144 I CA -1.106 60.191 61.300 -0.005 0.000 1.098 144 I CB 2.439 40.440 38.000 0.002 0.000 1.279 144 I HN 0.074 nan 8.210 nan 0.000 0.437 145 R N 4.517 125.011 120.500 -0.011 0.000 2.707 145 R HA 0.846 5.186 4.340 -0.000 0.000 0.272 145 R C -1.568 174.716 176.300 -0.026 0.000 1.011 145 R CA -0.816 55.274 56.100 -0.016 0.000 0.893 145 R CB 1.670 31.953 30.300 -0.028 0.000 1.233 145 R HN 0.571 nan 8.270 nan 0.000 0.464 146 A N 1.499 124.307 122.820 -0.021 0.000 2.388 146 A HA 0.194 4.514 4.320 -0.000 0.000 0.257 146 A C 0.107 177.614 177.584 -0.128 0.000 1.095 146 A CA -0.539 51.477 52.037 -0.035 0.000 0.791 146 A CB 0.324 19.333 19.000 0.015 0.000 1.029 146 A HN 0.919 nan 8.150 nan 0.000 0.489 147 D N 0.710 120.959 120.400 -0.252 0.000 2.149 147 D HA 0.028 4.667 4.640 -0.000 0.000 0.201 147 D C -0.475 175.340 176.300 -0.808 0.000 0.972 147 D CA 1.622 55.253 54.000 -0.615 0.000 0.835 147 D CB 0.062 40.299 40.800 -0.938 0.000 0.966 147 D HN 0.554 nan 8.370 nan 0.000 0.476 148 F N 0.182 120.145 119.950 0.022 0.000 2.547 148 F HA 0.415 4.942 4.527 -0.000 0.000 0.316 148 F C -0.315 175.501 175.800 0.026 0.000 1.121 148 F CA -1.030 56.984 58.000 0.024 0.000 0.911 148 F CB 2.276 41.290 39.000 0.024 0.000 1.179 148 F HN -0.435 nan 8.300 nan 0.000 0.443 149 V N 2.192 122.215 119.914 0.182 0.000 2.577 149 V HA 0.427 4.547 4.120 -0.000 0.000 0.303 149 V C 0.629 176.783 176.094 0.101 0.000 1.042 149 V CA -0.554 61.814 62.300 0.113 0.000 0.872 149 V CB 1.526 33.389 31.823 0.067 0.000 0.998 149 V HN 0.987 nan 8.190 nan 0.000 0.423 150 G N 3.555 112.406 108.800 0.085 0.000 2.484 150 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.215 150 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.215 150 G C 0.477 175.409 174.900 0.053 0.000 1.219 150 G CA 0.842 45.981 45.100 0.066 0.000 0.791 150 G HN 0.554 nan 8.290 nan 0.000 0.550 151 K N -0.100 120.329 120.400 0.048 0.000 2.525 151 K HA 0.274 4.594 4.320 -0.000 0.000 0.254 151 K C -1.613 175.009 176.600 0.037 0.000 0.934 151 K CA -0.642 55.668 56.287 0.038 0.000 0.802 151 K CB 1.360 33.880 32.500 0.032 0.000 1.295 151 K HN 0.176 nan 8.250 nan 0.000 0.433 152 N N 1.836 120.554 118.700 0.031 0.000 2.408 152 N HA 0.201 4.941 4.740 -0.000 0.000 0.257 152 N C -1.338 174.186 175.510 0.024 0.000 1.064 152 N CA -0.432 52.634 53.050 0.027 0.000 0.952 152 N CB 1.421 39.919 38.487 0.019 0.000 1.093 152 N HN 0.078 nan 8.380 nan 0.000 0.490 153 V N 4.454 124.385 119.914 0.027 0.000 2.305 153 V HA 0.306 4.426 4.120 -0.000 0.000 0.275 153 V C -2.142 173.971 176.094 0.031 0.000 1.020 153 V CA -1.858 60.458 62.300 0.026 0.000 0.811 153 V CB 0.955 32.793 31.823 0.025 0.000 1.031 153 V HN 0.572 nan 8.190 nan 0.000 0.439 154 P HA 0.204 nan 4.420 nan 0.000 0.264 154 P C -0.008 177.329 177.300 0.061 0.000 1.183 154 P CA 0.556 63.675 63.100 0.031 0.000 0.763 154 P CB 0.421 32.134 31.700 0.021 0.000 0.807 155 T N -1.096 113.532 114.554 0.123 0.000 2.896 155 T HA 0.613 4.963 4.350 -0.000 0.000 0.297 155 T C -0.089 174.778 174.700 0.279 0.000 1.108 155 T CA -0.860 61.331 62.100 0.151 0.000 1.004 155 T CB 1.101 70.032 68.868 0.105 0.000 1.159 155 T HN 0.297 nan 8.240 nan 0.000 0.499 156 S N 0.744 116.531 115.700 0.146 0.000 2.645 156 S HA 0.393 4.863 4.470 -0.000 0.000 0.266 156 S C 1.139 175.721 174.600 -0.029 0.000 1.258 156 S CA -0.777 57.492 58.200 0.114 0.000 0.990 156 S CB 1.115 64.349 63.200 0.055 0.000 0.967 156 S HN 0.847 nan 8.310 nan 0.000 0.556 157 R N 0.566 120.998 120.500 -0.113 0.000 2.189 157 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 157 R C 2.268 178.532 176.300 -0.060 0.000 1.092 157 R CA 1.457 57.447 56.100 -0.184 0.000 0.989 157 R CB -0.533 29.698 30.300 -0.116 0.000 0.876 157 R HN 0.845 nan 8.270 nan 0.000 0.457 158 S N -1.170 114.511 115.700 -0.032 0.000 2.501 158 S HA 0.070 4.540 4.470 -0.000 0.000 0.220 158 S C 0.292 174.877 174.600 -0.025 0.000 0.997 158 S CA -0.249 57.943 58.200 -0.014 0.000 0.919 158 S CB 0.105 63.306 63.200 0.001 0.000 0.778 158 S HN 0.246 nan 8.310 nan 0.000 0.523 159 E N 0.715 120.891 120.200 -0.040 0.000 2.349 159 E HA 0.457 4.807 4.350 -0.000 0.000 0.262 159 E C -0.925 175.614 176.600 -0.102 0.000 1.088 159 E CA -0.371 56.005 56.400 -0.041 0.000 0.899 159 E CB 0.823 30.511 29.700 -0.019 0.000 1.044 159 E HN 0.243 nan 8.360 nan 0.000 0.420 160 L N 2.829 124.011 121.223 -0.068 0.000 2.365 160 L HA 0.390 4.730 4.340 -0.000 0.000 0.273 160 L C -0.991 175.834 176.870 -0.076 0.000 1.000 160 L CA -0.935 53.834 54.840 -0.119 0.000 0.819 160 L CB 1.293 43.305 42.059 -0.078 0.000 1.284 160 L HN 0.448 nan 8.230 nan 0.000 0.418 161 I N 4.361 124.856 120.570 -0.126 0.000 2.395 161 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 161 I C 0.017 176.087 176.117 -0.078 0.000 1.023 161 I CA -0.388 60.875 61.300 -0.062 0.000 1.350 161 I CB 1.586 39.545 38.000 -0.067 0.000 1.409 161 I HN 0.172 nan 8.210 nan 0.000 0.507 162 V N 7.362 127.245 119.914 -0.050 0.000 2.378 162 V HA 0.302 4.422 4.120 -0.000 0.000 0.288 162 V C 0.066 176.143 176.094 -0.028 0.000 1.016 162 V CA -0.690 61.546 62.300 -0.106 0.000 0.840 162 V CB 2.067 33.718 31.823 -0.286 0.000 0.994 162 V HN 0.419 nan 8.190 nan 0.000 0.431 163 V N 5.315 125.214 119.914 -0.025 0.000 2.350 163 V HA 0.384 4.504 4.120 -0.000 0.000 0.276 163 V C 0.127 176.223 176.094 0.004 0.000 1.028 163 V CA -0.491 61.811 62.300 0.003 0.000 0.860 163 V CB 1.340 33.172 31.823 0.015 0.000 0.990 163 V HN 0.881 nan 8.190 nan 0.000 0.453 164 E N 5.315 125.521 120.200 0.010 0.000 2.151 164 E HA 0.651 5.001 4.350 -0.000 0.000 0.275 164 E C -1.166 175.436 176.600 0.002 0.000 0.936 164 E CA -0.495 55.909 56.400 0.006 0.000 0.777 164 E CB 2.086 31.791 29.700 0.008 0.000 1.108 164 E HN 0.522 nan 8.360 nan 0.000 0.401 165 L N 1.794 123.012 121.223 -0.007 0.000 2.362 165 L HA 0.232 4.572 4.340 -0.000 0.000 0.271 165 L C 1.419 178.237 176.870 -0.088 0.000 1.002 165 L CA -0.543 54.276 54.840 -0.036 0.000 0.818 165 L CB 1.934 43.980 42.059 -0.021 0.000 1.298 165 L HN 0.627 nan 8.230 nan 0.000 0.420 166 S N -0.102 115.538 115.700 -0.100 0.000 2.419 166 S HA -0.186 4.283 4.470 -0.000 0.000 0.235 166 S C 1.199 175.694 174.600 -0.175 0.000 1.019 166 S CA 1.287 59.421 58.200 -0.109 0.000 0.982 166 S CB -0.203 62.946 63.200 -0.086 0.000 0.789 166 S HN 0.750 nan 8.310 nan 0.000 0.490 167 E N 0.918 120.923 120.200 -0.325 0.000 2.204 167 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 167 E C 1.974 178.365 176.600 -0.348 0.000 0.989 167 E CA 1.248 57.345 56.400 -0.505 0.000 0.824 167 E CB -0.127 28.812 29.700 -1.267 0.000 0.756 167 E HN 0.763 nan 8.360 nan 0.000 0.477 168 V N -3.883 115.899 119.914 -0.220 0.000 3.431 168 V HA 0.176 4.296 4.120 -0.000 0.000 0.255 168 V C 0.881 176.958 176.094 -0.028 0.000 1.403 168 V CA 0.177 62.444 62.300 -0.054 0.000 1.101 168 V CB 0.374 32.241 31.823 0.074 0.000 0.891 168 V HN -0.057 nan 8.190 nan 0.000 0.446 169 D N 1.082 121.458 120.400 -0.040 0.000 2.369 169 D HA 0.295 4.935 4.640 -0.000 0.000 0.211 169 D C 1.886 178.171 176.300 -0.025 0.000 1.077 169 D CA 1.180 55.168 54.000 -0.021 0.000 0.842 169 D CB 1.240 42.033 40.800 -0.011 0.000 0.947 169 D HN 0.724 nan 8.370 nan 0.000 0.509 170 G N 1.792 110.567 108.800 -0.041 0.000 2.267 170 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 170 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 170 G C 0.339 175.221 174.900 -0.030 0.000 0.998 170 G CA 0.526 45.605 45.100 -0.034 0.000 0.620 170 G HN 0.440 nan 8.290 nan 0.000 0.529 171 I N 0.206 120.760 120.570 -0.027 0.000 2.894 171 I HA 0.537 4.707 4.170 -0.000 0.000 0.302 171 I C -1.610 174.495 176.117 -0.020 0.000 1.188 171 I CA -1.093 60.196 61.300 -0.019 0.000 1.014 171 I CB 1.945 39.941 38.000 -0.007 0.000 1.242 171 I HN -0.098 nan 8.210 nan 0.000 0.430 172 D N 6.224 126.614 120.400 -0.016 0.000 2.359 172 D HA 0.403 5.043 4.640 -0.000 0.000 0.230 172 D C -0.923 175.378 176.300 0.002 0.000 1.118 172 D CA 0.314 54.309 54.000 -0.008 0.000 0.844 172 D CB 1.258 42.053 40.800 -0.009 0.000 1.059 172 D HN 0.440 nan 8.370 nan 0.000 0.493 173 Q N 1.236 121.042 119.800 0.010 0.000 2.438 173 Q HA 0.466 4.806 4.340 -0.000 0.000 0.272 173 Q C -2.055 173.960 176.000 0.025 0.000 0.994 173 Q CA -0.714 55.099 55.803 0.018 0.000 0.887 173 Q CB 1.982 30.733 28.738 0.021 0.000 1.432 173 Q HN 0.185 nan 8.270 nan 0.000 0.392 174 V N 2.331 122.262 119.914 0.029 0.000 2.604 174 V HA 0.783 4.903 4.120 -0.000 0.000 0.305 174 V C -0.567 175.554 176.094 0.046 0.000 1.043 174 V CA -0.350 61.971 62.300 0.035 0.000 0.888 174 V CB 1.656 33.496 31.823 0.028 0.000 0.995 174 V HN 0.861 nan 8.190 nan 0.000 0.429 175 S N 4.124 119.869 115.700 0.074 0.000 2.618 175 S HA 0.787 5.257 4.470 -0.000 0.000 0.277 175 S C -1.073 173.606 174.600 0.131 0.000 1.138 175 S CA -0.849 57.405 58.200 0.090 0.000 0.844 175 S CB 1.858 65.126 63.200 0.114 0.000 1.127 175 S HN 0.449 nan 8.310 nan 0.000 0.474 176 I N 2.032 122.654 120.570 0.086 0.000 2.359 176 I HA 0.455 4.625 4.170 -0.000 0.000 0.294 176 I C -0.576 175.590 176.117 0.083 0.000 0.987 176 I CA -0.445 60.906 61.300 0.085 0.000 1.225 176 I CB 1.132 39.146 38.000 0.024 0.000 1.366 176 I HN 0.661 nan 8.210 nan 0.000 0.466 177 H N 4.009 123.058 119.070 -0.034 0.000 2.616 177 H HA 0.674 5.230 4.556 -0.000 0.000 0.353 177 H C -0.779 174.530 175.328 -0.032 0.000 1.170 177 H CA -0.583 55.447 56.048 -0.030 0.000 1.212 177 H CB 1.852 31.595 29.762 -0.031 0.000 1.653 177 H HN 0.553 nan 8.280 nan 0.000 0.537 178 E N 0.708 120.949 120.200 0.068 0.000 2.447 178 E HA 0.313 4.663 4.350 -0.000 0.000 0.279 178 E C -0.971 175.644 176.600 0.025 0.000 1.053 178 E CA -0.921 55.499 56.400 0.033 0.000 0.840 178 E CB 1.181 30.885 29.700 0.008 0.000 1.409 178 E HN 0.447 nan 8.360 nan 0.000 0.461 179 K N 0.000 120.410 120.400 0.016 0.000 2.780 179 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 179 K CA 0.000 56.294 56.287 0.011 0.000 0.838 179 K CB 0.000 32.502 32.500 0.003 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543