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 2zbj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD SYPNTDIGDP NYPHIGIDIK SIRSKSTARW NMQTGKVGTV DATA SEQUENCE HISYNSVAKR LSAVVSYTGS SSTTVSYDVD LNNVLPEWVR VGLSATTGLY DATA SEQUENCE KETNTILSWS FTSKLKTXXX XXANSLHFTF NQFSQNPKDL ILQGDATTDS DATA SEQUENCE DGNLELTKVS SSGDPQGNSV GRALFYAPVH IWEKSAVVAS FDATFTFLIK DATA SEQUENCE SPDRDPADGI TFFIANPDTS IPSGSGGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 D N 0.983 121.381 120.400 -0.003 0.000 2.361 2 D HA 0.477 5.118 4.640 0.001 0.000 0.239 2 D C -0.192 176.120 176.300 0.019 0.000 1.200 2 D CA 0.791 54.786 54.000 -0.008 0.000 0.915 2 D CB 0.579 41.347 40.800 -0.054 0.000 1.170 2 D HN 0.414 nan 8.370 nan 0.000 0.444 3 T N 1.513 116.083 114.554 0.027 0.000 2.770 3 T HA 0.447 4.797 4.350 0.001 0.000 0.283 3 T C -0.045 174.683 174.700 0.046 0.000 0.988 3 T CA -0.634 61.499 62.100 0.054 0.000 0.957 3 T CB 0.687 69.591 68.868 0.059 0.000 0.930 3 T HN 0.103 nan 8.240 nan 0.000 0.443 4 I N 3.634 124.246 120.570 0.070 0.000 2.465 4 I HA 0.464 4.634 4.170 0.001 0.000 0.291 4 I C -0.333 175.863 176.117 0.131 0.000 1.014 4 I CA -1.010 60.314 61.300 0.041 0.000 1.093 4 I CB 1.802 39.660 38.000 -0.236 0.000 1.267 4 I HN 0.320 nan 8.210 nan 0.000 0.431 5 V N 5.179 125.157 119.914 0.106 0.000 2.448 5 V HA 0.855 4.976 4.120 0.001 0.000 0.295 5 V C 0.126 176.303 176.094 0.138 0.000 1.025 5 V CA -0.445 61.935 62.300 0.132 0.000 0.859 5 V CB 1.679 33.566 31.823 0.106 0.000 0.988 5 V HN 0.922 nan 8.190 nan 0.000 0.431 6 A N 4.200 127.128 122.820 0.180 0.000 2.539 6 A HA 0.867 5.187 4.320 0.001 0.000 0.296 6 A C -1.220 176.494 177.584 0.216 0.000 1.073 6 A CA -0.574 51.573 52.037 0.183 0.000 0.700 6 A CB 2.113 21.192 19.000 0.131 0.000 1.296 6 A HN 0.581 nan 8.150 nan 0.000 0.405 7 V N 2.660 122.736 119.914 0.270 0.000 2.333 7 V HA 0.328 4.448 4.120 0.001 0.000 0.274 7 V C 0.086 176.269 176.094 0.149 0.000 1.028 7 V CA -0.306 62.133 62.300 0.231 0.000 0.851 7 V CB 0.830 32.833 31.823 0.299 0.000 1.000 7 V HN 0.969 nan 8.190 nan 0.000 0.456 8 E N 5.345 125.591 120.200 0.076 0.000 2.266 8 E HA 0.607 4.958 4.350 0.001 0.000 0.277 8 E C -1.344 175.177 176.600 -0.132 0.000 1.018 8 E CA -0.936 55.462 56.400 -0.003 0.000 0.840 8 E CB 1.587 31.301 29.700 0.023 0.000 1.082 8 E HN 0.354 nan 8.360 nan 0.000 0.395 9 L N 3.082 124.163 121.223 -0.237 0.000 2.297 9 L HA 0.227 4.568 4.340 0.001 0.000 0.277 9 L C -0.597 176.169 176.870 -0.173 0.000 1.040 9 L CA -0.208 54.315 54.840 -0.528 0.000 0.867 9 L CB 0.832 42.379 42.059 -0.854 0.000 1.244 9 L HN 0.606 nan 8.230 nan 0.000 0.433 10 D N 0.594 120.921 120.400 -0.122 0.000 2.428 10 D HA 0.138 4.779 4.640 0.001 0.000 0.221 10 D C 1.135 177.518 176.300 0.139 0.000 1.123 10 D CA 0.072 54.017 54.000 -0.093 0.000 0.869 10 D CB 1.284 41.775 40.800 -0.514 0.000 1.032 10 D HN 0.511 nan 8.370 nan 0.000 0.506 11 S N 3.167 119.051 115.700 0.307 0.000 2.436 11 S HA -0.095 4.375 4.470 0.001 0.000 0.228 11 S C 0.834 175.515 174.600 0.135 0.000 1.014 11 S CA 0.247 58.586 58.200 0.232 0.000 0.950 11 S CB -0.147 63.181 63.200 0.214 0.000 0.784 11 S HN 0.494 nan 8.310 nan 0.000 0.504 12 Y N 4.200 124.562 120.300 0.103 0.000 2.434 12 Y HA 0.473 5.024 4.550 0.000 0.000 0.341 12 Y C -2.885 173.100 175.900 0.142 0.000 0.965 12 Y CA -2.893 55.270 58.100 0.106 0.000 1.205 12 Y CB 1.192 39.713 38.460 0.101 0.000 1.121 12 Y HN 0.097 nan 8.280 nan 0.000 0.507 13 P HA 0.128 nan 4.420 nan 0.000 0.276 13 P C -1.341 175.977 177.300 0.029 0.000 1.264 13 P CA 0.036 63.117 63.100 -0.033 0.000 0.769 13 P CB 0.351 31.974 31.700 -0.129 0.000 0.840 14 N N 1.255 120.056 118.700 0.169 0.000 2.955 14 N HA 0.087 4.828 4.740 0.001 0.000 0.242 14 N C 1.257 176.802 175.510 0.059 0.000 1.123 14 N CA -0.315 52.838 53.050 0.172 0.000 0.949 14 N CB 0.248 38.847 38.487 0.187 0.000 1.214 14 N HN 0.325 nan 8.380 nan 0.000 0.504 15 T N -2.274 112.288 114.554 0.012 0.000 2.849 15 T HA -0.232 4.119 4.350 0.001 0.000 0.270 15 T C 1.336 176.024 174.700 -0.020 0.000 1.066 15 T CA 1.199 63.276 62.100 -0.037 0.000 1.130 15 T CB -0.152 68.682 68.868 -0.057 0.000 0.864 15 T HN 0.400 nan 8.240 nan 0.000 0.481 16 D N 2.700 123.105 120.400 0.008 0.000 2.263 16 D HA -0.109 4.531 4.640 0.001 0.000 0.208 16 D C 1.692 177.989 176.300 -0.005 0.000 0.971 16 D CA 0.905 54.907 54.000 0.004 0.000 0.867 16 D CB -0.545 40.265 40.800 0.016 0.000 0.929 16 D HN 0.779 nan 8.370 nan 0.000 0.492 17 I N -4.754 115.815 120.570 -0.002 0.000 3.816 17 I HA 0.600 4.771 4.170 0.001 0.000 0.334 17 I C 1.112 177.207 176.117 -0.037 0.000 1.551 17 I CA -0.218 61.072 61.300 -0.017 0.000 1.153 17 I CB 0.656 38.652 38.000 -0.007 0.000 1.197 17 I HN 0.016 nan 8.210 nan 0.000 0.439 18 G N 0.395 109.166 108.800 -0.049 0.000 2.175 18 G HA2 -0.239 3.721 3.960 0.001 0.000 0.244 18 G HA3 -0.239 3.721 3.960 0.001 0.000 0.244 18 G C -0.217 174.612 174.900 -0.118 0.000 0.982 18 G CA 0.049 45.103 45.100 -0.076 0.000 0.641 18 G HN 0.490 nan 8.290 nan 0.000 0.527 19 D N 2.059 122.392 120.400 -0.113 0.000 2.399 19 D HA 0.409 5.049 4.640 0.001 0.000 0.241 19 D C -1.288 174.802 176.300 -0.351 0.000 1.133 19 D CA -0.706 53.156 54.000 -0.230 0.000 0.890 19 D CB 1.078 41.842 40.800 -0.060 0.000 1.201 19 D HN 0.249 nan 8.370 nan 0.000 0.432 20 P HA 0.056 nan 4.420 nan 0.000 0.274 20 P C 0.014 176.858 177.300 -0.760 0.000 1.256 20 P CA -0.453 62.230 63.100 -0.696 0.000 0.795 20 P CB 0.608 31.755 31.700 -0.922 0.000 1.038 21 N N 0.388 118.628 118.700 -0.768 0.000 2.878 21 N HA 0.089 4.829 4.740 0.001 0.000 0.282 21 N C -1.078 174.259 175.510 -0.287 0.000 1.284 21 N CA -0.138 52.663 53.050 -0.415 0.000 1.053 21 N CB -1.221 37.146 38.487 -0.200 0.000 1.382 21 N HN 0.292 nan 8.380 nan 0.000 0.529 22 Y N -3.901 116.418 120.300 0.032 0.000 2.702 22 Y HA 0.551 5.102 4.550 0.002 0.000 0.336 22 Y C -3.084 172.938 175.900 0.203 0.000 1.203 22 Y CA -3.012 55.126 58.100 0.062 0.000 1.072 22 Y CB -0.064 38.432 38.460 0.059 0.000 1.327 22 Y HN -0.118 nan 8.280 nan 0.000 0.456 23 P HA 0.208 nan 4.420 nan 0.000 0.269 23 P C -0.853 176.829 177.300 0.638 0.000 1.209 23 P CA 0.685 63.999 63.100 0.356 0.000 0.776 23 P CB 0.305 32.033 31.700 0.048 0.000 0.876 24 H N 0.817 120.235 119.070 0.580 0.000 3.042 24 H HA 0.521 5.078 4.556 0.001 0.000 0.346 24 H C -0.823 174.702 175.328 0.329 0.000 1.294 24 H CA -1.138 55.206 56.048 0.494 0.000 1.141 24 H CB 0.605 30.608 29.762 0.402 0.000 1.872 24 H HN 0.330 nan 8.280 nan 0.000 0.541 25 I N -0.499 120.193 120.570 0.203 0.000 2.577 25 I HA 0.877 5.048 4.170 0.001 0.000 0.305 25 I C -0.114 176.093 176.117 0.151 0.000 0.986 25 I CA -0.806 60.487 61.300 -0.013 0.000 1.189 25 I CB 2.080 39.967 38.000 -0.188 0.000 1.355 25 I HN 0.765 nan 8.210 nan 0.000 0.476 26 G N 4.811 113.673 108.800 0.104 0.000 2.706 26 G HA2 0.642 4.602 3.960 0.001 0.000 0.297 26 G HA3 0.642 4.602 3.960 0.001 0.000 0.297 26 G C -1.435 173.524 174.900 0.098 0.000 1.403 26 G CA -0.787 44.396 45.100 0.138 0.000 0.954 26 G HN 0.645 nan 8.290 nan 0.000 0.500 27 I N 1.628 122.241 120.570 0.071 0.000 2.321 27 I HA 0.258 4.429 4.170 0.001 0.000 0.291 27 I C -0.953 175.164 176.117 -0.001 0.000 0.998 27 I CA -0.626 60.716 61.300 0.069 0.000 1.227 27 I CB 1.670 39.733 38.000 0.105 0.000 1.368 27 I HN 0.197 nan 8.210 nan 0.000 0.466 28 D N 7.849 128.292 120.400 0.071 0.000 2.381 28 D HA 0.406 5.047 4.640 0.001 0.000 0.235 28 D C -0.379 175.984 176.300 0.105 0.000 1.068 28 D CA -0.164 53.876 54.000 0.067 0.000 0.832 28 D CB 1.990 42.901 40.800 0.185 0.000 1.101 28 D HN 0.150 nan 8.370 nan 0.000 0.515 29 I N 2.575 123.162 120.570 0.028 0.000 2.371 29 I HA 0.134 4.304 4.170 0.001 0.000 0.282 29 I C 0.811 176.973 176.117 0.074 0.000 1.031 29 I CA -0.515 60.833 61.300 0.081 0.000 1.180 29 I CB 0.726 38.775 38.000 0.082 0.000 1.336 29 I HN 0.429 nan 8.210 nan 0.000 0.467 30 K N 1.963 122.470 120.400 0.178 0.000 3.048 30 K HA -0.215 4.106 4.320 0.001 0.000 0.274 30 K C 0.225 176.825 176.600 0.000 0.000 1.098 30 K CA 0.965 57.377 56.287 0.207 0.000 0.807 30 K CB -0.851 31.721 32.500 0.120 0.000 1.217 30 K HN 0.640 nan 8.250 nan 0.000 0.477 31 S N -0.802 114.689 115.700 -0.350 0.000 2.542 31 S HA 0.384 4.855 4.470 0.001 0.000 0.276 31 S C 0.263 174.200 174.600 -1.105 0.000 1.148 31 S CA -0.797 56.874 58.200 -0.881 0.000 0.886 31 S CB 1.495 64.463 63.200 -0.387 0.000 1.109 31 S HN 0.145 nan 8.310 nan 0.000 0.458 32 I N 3.314 123.072 120.570 -1.355 0.000 2.423 32 I HA 0.069 4.239 4.170 0.001 0.000 0.254 32 I C 1.179 177.159 176.117 -0.229 0.000 1.151 32 I CA 1.317 62.303 61.300 -0.523 0.000 1.421 32 I CB -0.162 37.683 38.000 -0.258 0.000 1.079 32 I HN 0.593 nan 8.210 nan 0.000 0.431 33 R N 1.249 121.596 120.500 -0.255 0.000 2.441 33 R HA 0.183 4.523 4.340 0.001 0.000 0.300 33 R C 0.357 176.574 176.300 -0.139 0.000 1.284 33 R CA -0.151 55.859 56.100 -0.151 0.000 1.069 33 R CB -0.282 29.933 30.300 -0.141 0.000 1.087 33 R HN 0.194 nan 8.270 nan 0.000 0.519 34 S N 2.721 118.370 115.700 -0.084 0.000 2.573 34 S HA -0.050 4.421 4.470 0.001 0.000 0.297 34 S C 1.235 175.744 174.600 -0.151 0.000 1.280 34 S CA -0.028 58.124 58.200 -0.080 0.000 1.061 34 S CB 0.638 63.843 63.200 0.008 0.000 0.812 34 S HN 0.457 nan 8.310 nan 0.000 0.500 35 K N 1.059 121.290 120.400 -0.282 0.000 2.243 35 K HA 0.121 4.442 4.320 0.001 0.000 0.201 35 K C 0.772 177.155 176.600 -0.361 0.000 1.051 35 K CA 0.473 56.471 56.287 -0.482 0.000 0.970 35 K CB 0.102 31.905 32.500 -1.162 0.000 0.755 35 K HN 0.483 nan 8.250 nan 0.000 0.465 36 S N 0.413 115.979 115.700 -0.224 0.000 2.546 36 S HA 0.371 4.841 4.470 0.001 0.000 0.272 36 S C -0.982 173.640 174.600 0.037 0.000 1.140 36 S CA -0.666 57.520 58.200 -0.023 0.000 0.920 36 S CB 1.582 64.840 63.200 0.096 0.000 1.083 36 S HN 0.265 nan 8.310 nan 0.000 0.476 37 T N 0.881 115.483 114.554 0.079 0.000 2.916 37 T HA 0.923 5.273 4.350 0.001 0.000 0.292 37 T C -0.539 174.265 174.700 0.173 0.000 1.055 37 T CA -0.757 61.431 62.100 0.147 0.000 1.009 37 T CB 1.617 70.559 68.868 0.123 0.000 1.118 37 T HN 1.075 nan 8.240 nan 0.000 0.497 38 A N 1.545 124.498 122.820 0.222 0.000 2.475 38 A HA 0.768 5.089 4.320 0.001 0.000 0.301 38 A C -0.083 177.669 177.584 0.280 0.000 1.059 38 A CA -1.049 51.108 52.037 0.201 0.000 0.710 38 A CB 1.492 20.573 19.000 0.135 0.000 1.288 38 A HN 1.001 nan 8.150 nan 0.000 0.408 39 R N 0.790 121.372 120.500 0.138 0.000 2.570 39 R HA 0.096 4.436 4.340 0.001 0.000 0.277 39 R C -1.298 175.138 176.300 0.227 0.000 1.039 39 R CA 0.206 56.312 56.100 0.011 0.000 1.065 39 R CB 0.343 30.316 30.300 -0.545 0.000 0.964 39 R HN 0.708 nan 8.270 nan 0.000 0.428 40 W N 6.194 127.555 121.300 0.102 0.000 2.411 40 W HA 0.227 4.887 4.660 0.000 0.000 0.317 40 W C -0.906 175.681 176.519 0.113 0.000 1.030 40 W CA -1.478 55.939 57.345 0.120 0.000 1.239 40 W CB 0.806 30.353 29.460 0.144 0.000 1.304 40 W HN 0.499 nan 8.180 nan 0.000 0.437 41 N N 6.474 125.214 118.700 0.065 0.000 2.895 41 N HA 0.050 4.790 4.740 0.001 0.000 0.277 41 N C 0.171 175.473 175.510 -0.347 0.000 1.185 41 N CA 0.143 53.125 53.050 -0.114 0.000 1.106 41 N CB -0.173 38.309 38.487 -0.009 0.000 1.422 41 N HN 0.514 nan 8.380 nan 0.000 0.521 42 M N 1.642 120.730 119.600 -0.855 0.000 2.286 42 M HA -0.100 4.381 4.480 0.001 0.000 0.365 42 M C -0.112 175.887 176.300 -0.503 0.000 1.443 42 M CA 1.069 55.724 55.300 -1.075 0.000 0.951 42 M CB 0.303 32.302 32.600 -1.002 0.000 1.961 42 M HN 0.323 nan 8.290 nan 0.000 0.468 43 Q N 3.206 122.724 119.800 -0.469 0.000 2.381 43 Q HA 0.273 4.614 4.340 0.001 0.000 0.263 43 Q C -0.039 175.801 176.000 -0.265 0.000 1.030 43 Q CA -0.582 54.917 55.803 -0.506 0.000 0.772 43 Q CB 1.005 29.194 28.738 -0.915 0.000 1.232 43 Q HN 0.690 nan 8.270 nan 0.000 0.476 44 T N -1.559 112.909 114.554 -0.145 0.000 2.918 44 T HA 0.392 4.743 4.350 0.001 0.000 0.302 44 T C 1.242 175.920 174.700 -0.036 0.000 1.045 44 T CA 0.566 62.645 62.100 -0.034 0.000 1.114 44 T CB 1.117 69.970 68.868 -0.024 0.000 0.965 44 T HN 0.908 nan 8.240 nan 0.000 0.540 45 G N 1.650 110.463 108.800 0.023 0.000 2.179 45 G HA2 -0.232 3.728 3.960 0.001 0.000 0.260 45 G HA3 -0.232 3.728 3.960 0.001 0.000 0.260 45 G C -0.026 174.880 174.900 0.009 0.000 0.977 45 G CA 0.408 45.517 45.100 0.016 0.000 0.641 45 G HN 0.920 nan 8.290 nan 0.000 0.533 46 K N -0.013 120.386 120.400 -0.002 0.000 2.207 46 K HA 0.624 4.945 4.320 0.001 0.000 0.255 46 K C 0.051 176.722 176.600 0.119 0.000 0.941 46 K CA -0.923 55.372 56.287 0.013 0.000 0.825 46 K CB 2.784 35.209 32.500 -0.125 0.000 1.119 46 K HN 0.000 nan 8.250 nan 0.000 0.430 47 V N 2.398 122.361 119.914 0.083 0.000 2.470 47 V HA 0.234 4.355 4.120 0.001 0.000 0.276 47 V C 0.668 176.681 176.094 -0.135 0.000 1.040 47 V CA -0.167 62.114 62.300 -0.031 0.000 1.008 47 V CB 0.883 32.692 31.823 -0.023 0.000 0.990 47 V HN 0.926 nan 8.190 nan 0.000 0.477 48 G N 3.449 111.814 108.800 -0.725 0.000 2.509 48 G HA2 0.686 4.647 3.960 0.001 0.000 0.328 48 G HA3 0.686 4.647 3.960 0.001 0.000 0.328 48 G C -0.654 173.625 174.900 -1.035 0.000 1.194 48 G CA -0.455 43.921 45.100 -1.206 0.000 0.967 48 G HN 0.588 nan 8.290 nan 0.000 0.488 49 T N -0.927 113.274 114.554 -0.588 0.000 2.886 49 T HA 0.633 4.983 4.350 0.001 0.000 0.292 49 T C -0.266 174.214 174.700 -0.366 0.000 1.012 49 T CA -0.142 61.726 62.100 -0.387 0.000 0.982 49 T CB 1.304 69.990 68.868 -0.304 0.000 1.018 49 T HN 1.022 nan 8.240 nan 0.000 0.451 50 V N 2.680 122.221 119.914 -0.621 0.000 2.495 50 V HA 0.805 4.926 4.120 0.001 0.000 0.298 50 V C -0.911 174.736 176.094 -0.745 0.000 1.031 50 V CA -0.992 60.892 62.300 -0.694 0.000 0.871 50 V CB 1.046 32.205 31.823 -1.106 0.000 0.988 50 V HN 1.029 nan 8.190 nan 0.000 0.432 51 H N 4.192 123.145 119.070 -0.195 0.000 2.529 51 H HA 0.827 5.383 4.556 0.001 0.000 0.348 51 H C -1.257 174.035 175.328 -0.059 0.000 1.079 51 H CA -0.563 55.418 56.048 -0.110 0.000 1.198 51 H CB 1.941 31.654 29.762 -0.080 0.000 1.521 51 H HN 0.697 nan 8.280 nan 0.000 0.514 52 I N 2.158 122.773 120.570 0.076 0.000 2.545 52 I HA 0.498 4.669 4.170 0.001 0.000 0.292 52 I C -0.483 175.703 176.117 0.114 0.000 1.040 52 I CA -0.238 61.133 61.300 0.119 0.000 1.068 52 I CB 1.938 40.035 38.000 0.161 0.000 1.251 52 I HN 0.740 nan 8.210 nan 0.000 0.424 53 S N 4.345 120.091 115.700 0.077 0.000 2.607 53 S HA 0.830 5.300 4.470 0.001 0.000 0.273 53 S C -1.392 173.126 174.600 -0.137 0.000 1.148 53 S CA -0.842 57.319 58.200 -0.065 0.000 0.833 53 S CB 2.089 65.239 63.200 -0.083 0.000 1.130 53 S HN 0.644 nan 8.310 nan 0.000 0.470 54 Y N 1.317 121.275 120.300 -0.570 0.000 2.521 54 Y HA 0.575 5.126 4.550 0.001 0.000 0.328 54 Y C -1.787 173.853 175.900 -0.434 0.000 1.151 54 Y CA -0.468 57.311 58.100 -0.536 0.000 1.054 54 Y CB 1.288 39.201 38.460 -0.911 0.000 1.338 54 Y HN 1.206 nan 8.280 nan 0.000 0.453 55 N N 0.397 118.548 118.700 -0.916 0.000 2.357 55 N HA 0.375 5.116 4.740 0.001 0.000 0.284 55 N C -0.490 174.428 175.510 -0.986 0.000 1.236 55 N CA -0.281 52.323 53.050 -0.744 0.000 0.774 55 N CB 1.939 40.223 38.487 -0.337 0.000 1.534 55 N HN 0.463 nan 8.380 nan 0.000 0.478 56 S N -0.461 114.948 115.700 -0.486 0.000 2.522 56 S HA -0.022 4.448 4.470 0.001 0.000 0.227 56 S C 1.146 175.626 174.600 -0.200 0.000 0.986 56 S CA 0.486 58.513 58.200 -0.288 0.000 0.929 56 S CB -0.383 62.857 63.200 0.066 0.000 0.769 56 S HN 0.378 nan 8.310 nan 0.000 0.529 57 V N 1.577 121.384 119.914 -0.178 0.000 2.500 57 V HA 0.168 4.288 4.120 0.001 0.000 0.243 57 V C 3.016 179.021 176.094 -0.149 0.000 1.039 57 V CA 1.292 63.524 62.300 -0.113 0.000 1.053 57 V CB -1.104 30.676 31.823 -0.072 0.000 0.695 57 V HN 0.608 nan 8.190 nan 0.000 0.463 58 A N -0.925 121.769 122.820 -0.210 0.000 1.968 58 A HA -0.099 4.221 4.320 0.001 0.000 0.217 58 A C 1.385 178.851 177.584 -0.197 0.000 1.169 58 A CA 1.093 53.017 52.037 -0.189 0.000 0.638 58 A CB -0.317 18.563 19.000 -0.201 0.000 0.812 58 A HN 0.552 nan 8.150 nan 0.000 0.446 59 K N -1.651 118.571 120.400 -0.297 0.000 3.071 59 K HA -0.191 4.130 4.320 0.001 0.000 0.265 59 K C 0.019 176.583 176.600 -0.061 0.000 1.060 59 K CA 1.072 57.260 56.287 -0.165 0.000 0.767 59 K CB -1.316 31.133 32.500 -0.086 0.000 1.241 59 K HN 0.655 nan 8.250 nan 0.000 0.486 60 R N 1.373 121.808 120.500 -0.109 0.000 2.473 60 R HA 0.304 4.645 4.340 0.001 0.000 0.303 60 R C -1.274 175.094 176.300 0.113 0.000 1.002 60 R CA -0.866 55.233 56.100 -0.001 0.000 0.884 60 R CB 0.845 31.115 30.300 -0.050 0.000 1.173 60 R HN 0.102 nan 8.270 nan 0.000 0.464 61 L N 4.101 125.478 121.223 0.256 0.000 2.290 61 L HA 0.498 4.838 4.340 0.001 0.000 0.284 61 L C -0.874 176.116 176.870 0.201 0.000 1.078 61 L CA 0.456 55.476 54.840 0.300 0.000 0.815 61 L CB 1.431 43.691 42.059 0.336 0.000 1.162 61 L HN 0.792 nan 8.230 nan 0.000 0.435 62 S N 3.692 119.483 115.700 0.152 0.000 2.595 62 S HA 1.016 5.486 4.470 0.001 0.000 0.281 62 S C -0.844 173.828 174.600 0.119 0.000 1.117 62 S CA -0.292 57.979 58.200 0.119 0.000 0.873 62 S CB 1.774 65.013 63.200 0.066 0.000 1.108 62 S HN 1.153 nan 8.310 nan 0.000 0.477 63 A N 0.400 123.278 122.820 0.097 0.000 2.549 63 A HA 0.873 5.194 4.320 0.001 0.000 0.297 63 A C -1.257 176.352 177.584 0.042 0.000 1.061 63 A CA -0.772 51.310 52.037 0.075 0.000 0.690 63 A CB 1.703 20.752 19.000 0.082 0.000 1.287 63 A HN 1.859 nan 8.150 nan 0.000 0.402 64 V N 1.894 121.827 119.914 0.031 0.000 2.760 64 V HA 0.750 4.871 4.120 0.001 0.000 0.309 64 V C -1.497 174.586 176.094 -0.018 0.000 1.077 64 V CA -0.401 61.917 62.300 0.029 0.000 0.910 64 V CB 1.882 33.740 31.823 0.059 0.000 1.008 64 V HN 0.990 nan 8.190 nan 0.000 0.424 65 V N 6.221 126.104 119.914 -0.051 0.000 2.588 65 V HA 0.869 4.989 4.120 0.001 0.000 0.304 65 V C -0.130 175.946 176.094 -0.030 0.000 1.042 65 V CA 0.049 62.285 62.300 -0.107 0.000 0.877 65 V CB 2.004 33.670 31.823 -0.262 0.000 0.996 65 V HN 1.159 nan 8.190 nan 0.000 0.425 66 S N 3.732 119.363 115.700 -0.114 0.000 2.618 66 S HA 0.863 5.333 4.470 0.001 0.000 0.277 66 S C -1.553 172.857 174.600 -0.317 0.000 1.138 66 S CA -0.820 57.331 58.200 -0.082 0.000 0.844 66 S CB 1.854 65.068 63.200 0.023 0.000 1.127 66 S HN 0.419 nan 8.310 nan 0.000 0.474 67 Y N 0.050 120.394 120.300 0.074 0.000 2.562 67 Y HA 0.677 5.228 4.550 0.001 0.000 0.343 67 Y C 1.232 177.142 175.900 0.017 0.000 1.025 67 Y CA -0.493 57.617 58.100 0.016 0.000 1.082 67 Y CB 0.793 39.267 38.460 0.024 0.000 1.264 67 Y HN 1.014 nan 8.280 nan 0.000 0.478 68 T N 0.039 114.690 114.554 0.161 0.000 2.933 68 T HA 0.357 4.707 4.350 0.001 0.000 0.306 68 T C 1.344 176.101 174.700 0.096 0.000 1.045 68 T CA 0.925 63.083 62.100 0.098 0.000 1.143 68 T CB -0.672 68.236 68.868 0.065 0.000 1.003 68 T HN 1.376 nan 8.240 nan 0.000 0.540 69 G N 2.080 110.921 108.800 0.069 0.000 2.189 69 G HA2 -0.135 3.826 3.960 0.001 0.000 0.267 69 G HA3 -0.135 3.826 3.960 0.001 0.000 0.267 69 G C 0.438 175.374 174.900 0.060 0.000 0.975 69 G CA 0.709 45.840 45.100 0.051 0.000 0.644 69 G HN 1.369 nan 8.290 nan 0.000 0.537 70 S N -0.391 115.369 115.700 0.100 0.000 2.689 70 S HA 0.769 5.240 4.470 0.001 0.000 0.306 70 S C 0.255 174.927 174.600 0.120 0.000 1.104 70 S CA -0.061 58.208 58.200 0.116 0.000 0.973 70 S CB 1.845 65.152 63.200 0.179 0.000 1.121 70 S HN 0.788 nan 8.310 nan 0.000 0.523 71 S N 2.069 117.836 115.700 0.112 0.000 2.576 71 S HA 0.369 4.839 4.470 0.001 0.000 0.276 71 S C 0.519 175.202 174.600 0.138 0.000 1.339 71 S CA -0.820 57.441 58.200 0.101 0.000 1.039 71 S CB 0.496 63.745 63.200 0.082 0.000 0.902 71 S HN 0.809 nan 8.310 nan 0.000 0.516 72 S N 1.805 117.569 115.700 0.106 0.000 2.632 72 S HA 0.529 5.000 4.470 0.001 0.000 0.271 72 S C -0.195 174.477 174.600 0.121 0.000 1.260 72 S CA -0.696 57.572 58.200 0.112 0.000 1.010 72 S CB 0.623 63.867 63.200 0.074 0.000 0.965 72 S HN 0.615 nan 8.310 nan 0.000 0.534 73 T N 2.397 117.031 114.554 0.134 0.000 2.824 73 T HA 0.665 5.015 4.350 0.001 0.000 0.280 73 T C -0.035 174.706 174.700 0.069 0.000 0.995 73 T CA -0.605 61.570 62.100 0.124 0.000 1.009 73 T CB 1.340 70.321 68.868 0.188 0.000 0.955 73 T HN 0.936 nan 8.240 nan 0.000 0.452 74 T N -0.687 113.907 114.554 0.066 0.000 2.908 74 T HA 0.822 5.172 4.350 0.001 0.000 0.290 74 T C -0.854 173.886 174.700 0.067 0.000 1.034 74 T CA -0.876 61.256 62.100 0.053 0.000 1.010 74 T CB 1.816 70.712 68.868 0.046 0.000 1.068 74 T HN 0.509 nan 8.240 nan 0.000 0.481 75 V N 0.804 120.761 119.914 0.071 0.000 2.932 75 V HA 0.781 4.901 4.120 0.001 0.000 0.307 75 V C -1.287 174.873 176.094 0.111 0.000 1.147 75 V CA -0.297 62.060 62.300 0.095 0.000 0.951 75 V CB 2.445 34.329 31.823 0.102 0.000 1.031 75 V HN 1.225 nan 8.190 nan 0.000 0.426 76 S N 4.199 119.979 115.700 0.134 0.000 2.546 76 S HA 0.790 5.260 4.470 0.001 0.000 0.274 76 S C -2.082 172.664 174.600 0.243 0.000 1.121 76 S CA -0.405 57.886 58.200 0.152 0.000 0.887 76 S CB 1.821 65.078 63.200 0.095 0.000 1.094 76 S HN 0.815 nan 8.310 nan 0.000 0.474 77 Y N 1.528 121.876 120.300 0.080 0.000 2.433 77 Y HA 0.381 4.931 4.550 -0.000 0.000 0.337 77 Y C -1.533 174.417 175.900 0.083 0.000 1.026 77 Y CA -1.103 57.044 58.100 0.077 0.000 1.037 77 Y CB 1.149 39.661 38.460 0.086 0.000 1.245 77 Y HN 0.517 nan 8.280 nan 0.000 0.443 78 D N 4.612 124.679 120.400 -0.556 0.000 2.325 78 D HA 0.439 5.080 4.640 0.001 0.000 0.251 78 D C -1.061 174.933 176.300 -0.510 0.000 1.196 78 D CA 0.624 54.384 54.000 -0.400 0.000 0.866 78 D CB 1.536 42.162 40.800 -0.291 0.000 1.101 78 D HN 0.356 nan 8.370 nan 0.000 0.476 79 V N 2.542 122.366 119.914 -0.151 0.000 2.950 79 V HA 0.149 4.269 4.120 0.001 0.000 0.295 79 V C -1.812 174.350 176.094 0.113 0.000 1.297 79 V CA -0.871 61.414 62.300 -0.024 0.000 0.962 79 V CB 2.561 34.455 31.823 0.117 0.000 1.081 79 V HN 0.366 nan 8.190 nan 0.000 0.432 80 D N 5.346 125.778 120.400 0.053 0.000 2.428 80 D HA 0.332 4.972 4.640 0.001 0.000 0.221 80 D C 1.040 177.348 176.300 0.013 0.000 1.123 80 D CA -0.132 53.900 54.000 0.052 0.000 0.869 80 D CB 1.344 42.115 40.800 -0.049 0.000 1.032 80 D HN 0.551 nan 8.370 nan 0.000 0.506 81 L N 3.354 124.580 121.223 0.005 0.000 2.275 81 L HA -0.105 4.236 4.340 0.001 0.000 0.215 81 L C 1.897 178.720 176.870 -0.078 0.000 1.119 81 L CA 0.396 55.176 54.840 -0.100 0.000 0.790 81 L CB -0.301 41.554 42.059 -0.340 0.000 0.919 81 L HN 0.359 nan 8.230 nan 0.000 0.443 82 N N 0.897 119.501 118.700 -0.160 0.000 2.364 82 N HA -0.185 4.555 4.740 0.001 0.000 0.183 82 N C 1.241 176.675 175.510 -0.127 0.000 1.022 82 N CA 1.166 54.077 53.050 -0.233 0.000 0.883 82 N CB -0.169 37.901 38.487 -0.695 0.000 0.965 82 N HN 0.374 nan 8.380 nan 0.000 0.438 83 N N -1.374 117.272 118.700 -0.091 0.000 2.461 83 N HA 0.030 4.770 4.740 0.001 0.000 0.188 83 N C 0.504 176.017 175.510 0.005 0.000 1.134 83 N CA -0.050 52.979 53.050 -0.034 0.000 0.878 83 N CB 0.716 39.185 38.487 -0.029 0.000 0.972 83 N HN 0.057 nan 8.380 nan 0.000 0.456 84 V N -0.065 119.856 119.914 0.011 0.000 3.029 84 V HA 0.204 4.324 4.120 0.001 0.000 0.230 84 V C 0.413 176.534 176.094 0.044 0.000 1.254 84 V CA 0.322 62.644 62.300 0.037 0.000 1.276 84 V CB 0.446 32.299 31.823 0.050 0.000 1.080 84 V HN 0.049 nan 8.190 nan 0.000 0.495 85 L N 2.294 123.540 121.223 0.037 0.000 2.352 85 L HA 0.468 4.809 4.340 0.001 0.000 0.269 85 L C -2.163 174.754 176.870 0.078 0.000 1.034 85 L CA -1.755 53.119 54.840 0.056 0.000 0.806 85 L CB 1.540 43.630 42.059 0.050 0.000 1.244 85 L HN 0.150 nan 8.230 nan 0.000 0.447 86 P HA 0.054 nan 4.420 nan 0.000 0.273 86 P C -0.352 177.053 177.300 0.175 0.000 1.250 86 P CA -0.213 62.970 63.100 0.138 0.000 0.793 86 P CB 0.780 32.565 31.700 0.141 0.000 1.011 87 E N -0.422 119.906 120.200 0.214 0.000 2.158 87 E HA -0.078 4.273 4.350 0.001 0.000 0.191 87 E C -0.045 176.622 176.600 0.111 0.000 0.982 87 E CA 1.060 57.583 56.400 0.205 0.000 0.823 87 E CB -0.022 29.809 29.700 0.219 0.000 0.766 87 E HN 0.479 nan 8.360 nan 0.000 0.468 88 W N 1.379 122.786 121.300 0.179 0.000 2.478 88 W HA 0.337 4.997 4.660 -0.000 0.000 0.318 88 W C -0.184 176.369 176.519 0.057 0.000 1.062 88 W CA -0.787 56.615 57.345 0.095 0.000 1.210 88 W CB 1.301 30.750 29.460 -0.018 0.000 1.325 88 W HN -0.246 nan 8.180 nan 0.000 0.496 89 V N 0.539 120.631 119.914 0.297 0.000 3.158 89 V HA 0.675 4.795 4.120 0.001 0.000 0.311 89 V C -0.572 175.573 176.094 0.084 0.000 1.181 89 V CA -1.883 60.498 62.300 0.135 0.000 1.054 89 V CB 2.033 33.886 31.823 0.051 0.000 1.085 89 V HN 0.535 nan 8.190 nan 0.000 0.446 90 R N 0.401 120.887 120.500 -0.023 0.000 2.604 90 R HA 0.791 5.131 4.340 0.001 0.000 0.287 90 R C -0.817 175.329 176.300 -0.258 0.000 0.970 90 R CA -0.603 55.441 56.100 -0.093 0.000 0.946 90 R CB 2.150 32.392 30.300 -0.096 0.000 1.127 90 R HN 0.944 nan 8.270 nan 0.000 0.473 91 V N -0.707 119.039 119.914 -0.279 0.000 2.612 91 V HA 0.962 5.083 4.120 0.001 0.000 0.301 91 V C 0.178 176.070 176.094 -0.336 0.000 1.046 91 V CA -0.348 61.678 62.300 -0.456 0.000 0.946 91 V CB 1.461 32.965 31.823 -0.532 0.000 1.003 91 V HN 0.896 nan 8.190 nan 0.000 0.459 92 G N 2.703 111.001 108.800 -0.836 0.000 2.645 92 G HA2 0.656 4.617 3.960 0.001 0.000 0.292 92 G HA3 0.656 4.617 3.960 0.001 0.000 0.292 92 G C -1.770 172.647 174.900 -0.805 0.000 1.415 92 G CA -1.083 43.572 45.100 -0.742 0.000 0.785 92 G HN 0.862 nan 8.290 nan 0.000 0.483 93 L N 0.954 121.863 121.223 -0.523 0.000 2.362 93 L HA 0.753 5.093 4.340 0.001 0.000 0.271 93 L C 0.266 177.115 176.870 -0.034 0.000 1.002 93 L CA -0.894 53.708 54.840 -0.397 0.000 0.818 93 L CB 2.243 43.846 42.059 -0.760 0.000 1.298 93 L HN 0.750 nan 8.230 nan 0.000 0.420 94 S N 1.636 117.297 115.700 -0.066 0.000 2.599 94 S HA 0.985 5.456 4.470 0.001 0.000 0.287 94 S C -0.891 173.606 174.600 -0.172 0.000 1.105 94 S CA -0.480 57.633 58.200 -0.144 0.000 0.899 94 S CB 2.659 65.653 63.200 -0.344 0.000 1.100 94 S HN 0.903 nan 8.310 nan 0.000 0.482 95 A N 1.016 123.749 122.820 -0.145 0.000 2.612 95 A HA 0.907 5.228 4.320 0.001 0.000 0.293 95 A C -0.486 177.050 177.584 -0.081 0.000 1.075 95 A CA -0.449 51.526 52.037 -0.103 0.000 0.680 95 A CB 1.184 20.132 19.000 -0.086 0.000 1.279 95 A HN 1.859 nan 8.150 nan 0.000 0.411 96 T N -1.257 113.269 114.554 -0.048 0.000 2.900 96 T HA 0.832 5.183 4.350 0.001 0.000 0.303 96 T C -0.283 174.411 174.700 -0.010 0.000 1.142 96 T CA -0.039 62.037 62.100 -0.039 0.000 1.007 96 T CB 1.440 70.281 68.868 -0.044 0.000 1.156 96 T HN 1.768 nan 8.240 nan 0.000 0.490 97 T N -1.055 113.490 114.554 -0.014 0.000 2.932 97 T HA 0.879 5.229 4.350 0.001 0.000 0.289 97 T C 0.505 175.187 174.700 -0.030 0.000 1.039 97 T CA -0.294 61.805 62.100 -0.002 0.000 1.024 97 T CB 1.719 70.593 68.868 0.010 0.000 1.090 97 T HN 1.096 nan 8.240 nan 0.000 0.496 98 G N 0.406 109.179 108.800 -0.045 0.000 3.286 98 G HA2 0.462 4.423 3.960 0.001 0.000 0.166 98 G HA3 0.462 4.423 3.960 0.001 0.000 0.166 98 G C 0.507 175.345 174.900 -0.104 0.000 1.155 98 G CA -0.810 44.236 45.100 -0.091 0.000 0.871 98 G HN 0.589 nan 8.290 nan 0.000 0.637 99 L N -0.348 120.766 121.223 -0.181 0.000 2.017 99 L HA 0.129 4.469 4.340 0.001 0.000 0.208 99 L C 1.182 177.905 176.870 -0.245 0.000 1.073 99 L CA 1.244 55.932 54.840 -0.253 0.000 0.745 99 L CB -1.421 40.416 42.059 -0.370 0.000 0.894 99 L HN 0.305 nan 8.230 nan 0.000 0.432 100 Y N 0.929 121.166 120.300 -0.104 0.000 2.300 100 Y HA 0.300 4.850 4.550 0.001 0.000 0.328 100 Y C 0.899 176.775 175.900 -0.041 0.000 1.270 100 Y CA -0.613 57.454 58.100 -0.055 0.000 1.352 100 Y CB 0.946 39.386 38.460 -0.033 0.000 1.286 100 Y HN 0.094 nan 8.280 nan 0.000 0.536 101 K N 0.764 121.284 120.400 0.200 0.000 2.466 101 K HA 0.676 4.996 4.320 0.001 0.000 0.277 101 K C -1.862 174.799 176.600 0.102 0.000 1.039 101 K CA -1.022 55.331 56.287 0.110 0.000 0.904 101 K CB 2.980 35.526 32.500 0.078 0.000 1.506 101 K HN 0.760 nan 8.250 nan 0.000 0.441 102 E N -0.165 120.085 120.200 0.083 0.000 2.389 102 E HA 0.141 4.492 4.350 0.001 0.000 0.281 102 E C -1.307 175.340 176.600 0.079 0.000 1.072 102 E CA -0.943 55.510 56.400 0.087 0.000 0.845 102 E CB 1.328 31.095 29.700 0.111 0.000 1.239 102 E HN 0.726 nan 8.360 nan 0.000 0.434 103 T N 0.036 114.640 114.554 0.085 0.000 2.918 103 T HA 0.314 4.665 4.350 0.001 0.000 0.302 103 T C -0.085 174.679 174.700 0.106 0.000 1.045 103 T CA -0.442 61.707 62.100 0.082 0.000 1.114 103 T CB 0.109 69.028 68.868 0.085 0.000 0.965 103 T HN 0.508 nan 8.240 nan 0.000 0.540 104 N N 1.206 119.953 118.700 0.078 0.000 2.886 104 N HA 0.262 5.003 4.740 0.001 0.000 0.285 104 N C -1.066 174.486 175.510 0.070 0.000 1.706 104 N CA -0.520 52.580 53.050 0.083 0.000 0.904 104 N CB 0.987 39.488 38.487 0.024 0.000 1.224 104 N HN 0.599 nan 8.380 nan 0.000 0.488 105 T N 1.600 116.231 114.554 0.129 0.000 2.761 105 T HA 0.273 4.623 4.350 0.001 0.000 0.296 105 T C 0.270 175.078 174.700 0.179 0.000 0.934 105 T CA -0.154 62.015 62.100 0.115 0.000 1.091 105 T CB 0.727 69.672 68.868 0.128 0.000 0.896 105 T HN 0.132 nan 8.240 nan 0.000 0.515 106 I N 5.021 125.655 120.570 0.106 0.000 2.321 106 I HA 0.193 4.364 4.170 0.001 0.000 0.291 106 I C 0.498 176.805 176.117 0.316 0.000 0.998 106 I CA -0.630 60.797 61.300 0.211 0.000 1.227 106 I CB 1.251 39.276 38.000 0.043 0.000 1.368 106 I HN 0.496 nan 8.210 nan 0.000 0.466 107 L N 4.445 125.904 121.223 0.392 0.000 2.249 107 L HA 0.085 4.426 4.340 0.001 0.000 0.207 107 L C 0.981 178.155 176.870 0.506 0.000 1.090 107 L CA 0.886 55.964 54.840 0.397 0.000 0.802 107 L CB -0.497 41.711 42.059 0.249 0.000 0.947 107 L HN 0.776 nan 8.230 nan 0.000 0.453 108 S N -2.848 113.174 115.700 0.537 0.000 2.550 108 S HA 0.572 5.043 4.470 0.001 0.000 0.270 108 S C -1.832 173.177 174.600 0.681 0.000 1.145 108 S CA -0.738 57.743 58.200 0.468 0.000 0.852 108 S CB 2.049 65.409 63.200 0.268 0.000 1.119 108 S HN 0.113 nan 8.310 nan 0.000 0.465 109 W N 2.413 123.965 121.300 0.421 0.000 3.439 109 W HA 0.699 5.359 4.660 0.001 0.000 0.323 109 W C -1.301 175.322 176.519 0.175 0.000 1.174 109 W CA -0.170 57.440 57.345 0.443 0.000 1.224 109 W CB 1.603 31.487 29.460 0.707 0.000 1.348 109 W HN 1.296 nan 8.180 nan 0.000 0.498 110 S N 4.430 120.112 115.700 -0.029 0.000 2.588 110 S HA 0.902 5.373 4.470 0.001 0.000 0.275 110 S C -1.676 172.519 174.600 -0.675 0.000 1.130 110 S CA -0.679 57.184 58.200 -0.562 0.000 0.855 110 S CB 2.714 65.760 63.200 -0.258 0.000 1.116 110 S HN 0.849 nan 8.310 nan 0.000 0.472 111 F N 0.239 119.425 119.950 -1.273 0.000 2.654 111 F HA 0.633 5.161 4.527 0.001 0.000 0.314 111 F C -1.500 173.900 175.800 -0.666 0.000 1.116 111 F CA 0.065 57.476 58.000 -0.981 0.000 1.017 111 F CB 1.838 39.984 39.000 -1.424 0.000 1.285 111 F HN 0.789 nan 8.300 nan 0.000 0.448 112 T N 3.633 117.541 114.554 -1.077 0.000 2.916 112 T HA 0.570 4.920 4.350 0.001 0.000 0.298 112 T C -1.444 172.709 174.700 -0.913 0.000 1.031 112 T CA -0.733 60.974 62.100 -0.655 0.000 0.993 112 T CB 1.743 70.454 68.868 -0.263 0.000 1.045 112 T HN 0.587 nan 8.240 nan 0.000 0.454 113 S N 2.115 117.550 115.700 -0.442 0.000 2.521 113 S HA 0.719 5.189 4.470 0.001 0.000 0.295 113 S C -1.210 173.389 174.600 -0.001 0.000 1.098 113 S CA -0.757 57.381 58.200 -0.104 0.000 0.999 113 S CB 0.718 64.063 63.200 0.242 0.000 1.034 113 S HN 0.577 nan 8.310 nan 0.000 0.483 114 K N 2.825 123.246 120.400 0.034 0.000 2.422 114 K HA 0.598 4.919 4.320 0.001 0.000 0.251 114 K C -1.569 175.044 176.600 0.022 0.000 0.933 114 K CA -0.618 55.677 56.287 0.013 0.000 0.798 114 K CB 1.980 34.467 32.500 -0.022 0.000 1.238 114 K HN 0.491 nan 8.250 nan 0.000 0.428 115 L N 3.335 124.542 121.223 -0.027 0.000 2.457 115 L HA 0.405 4.745 4.340 0.001 0.000 0.266 115 L C -1.552 175.247 176.870 -0.118 0.000 0.979 115 L CA -0.804 53.981 54.840 -0.093 0.000 0.857 115 L CB 1.377 43.328 42.059 -0.179 0.000 1.213 115 L HN 0.506 nan 8.230 nan 0.000 0.418 116 K N 2.473 122.804 120.400 -0.115 0.000 2.263 116 K HA 0.439 4.760 4.320 0.001 0.000 0.272 116 K C 0.169 176.672 176.600 -0.162 0.000 1.033 116 K CA -0.318 55.903 56.287 -0.109 0.000 0.884 116 K CB 1.575 34.032 32.500 -0.073 0.000 1.107 116 K HN 0.529 nan 8.250 nan 0.000 0.460 124 N N 1.711 120.399 118.700 -0.019 0.000 2.412 124 N HA 0.459 5.200 4.740 0.001 0.000 0.254 124 N C 0.388 175.910 175.510 0.020 0.000 1.232 124 N CA 1.341 54.396 53.050 0.010 0.000 0.880 124 N CB 0.746 39.239 38.487 0.010 0.000 1.076 124 N HN 0.949 nan 8.380 nan 0.000 0.458 125 S N 0.640 116.370 115.700 0.050 0.000 2.570 125 S HA 0.713 5.183 4.470 0.001 0.000 0.270 125 S C -1.448 173.216 174.600 0.107 0.000 1.149 125 S CA -1.010 57.225 58.200 0.058 0.000 0.837 125 S CB 1.513 64.724 63.200 0.018 0.000 1.124 125 S HN 0.380 nan 8.310 nan 0.000 0.465 126 L N 1.678 122.977 121.223 0.128 0.000 2.410 126 L HA 0.807 5.147 4.340 0.001 0.000 0.270 126 L C -1.358 175.581 176.870 0.115 0.000 0.983 126 L CA -0.138 54.805 54.840 0.172 0.000 0.822 126 L CB 2.005 44.234 42.059 0.283 0.000 1.285 126 L HN 1.103 nan 8.230 nan 0.000 0.409 127 H N 4.107 123.158 119.070 -0.032 0.000 2.759 127 H HA 0.686 5.242 4.556 0.001 0.000 0.354 127 H C -1.701 173.513 175.328 -0.191 0.000 1.074 127 H CA -0.652 55.284 56.048 -0.187 0.000 1.226 127 H CB 1.284 30.932 29.762 -0.189 0.000 1.648 127 H HN 0.505 nan 8.280 nan 0.000 0.529 128 F N 1.321 120.600 119.950 -1.118 0.000 2.593 128 F HA 0.728 5.255 4.527 0.000 0.000 0.320 128 F C -1.070 173.911 175.800 -1.365 0.000 1.060 128 F CA -1.011 56.257 58.000 -1.220 0.000 0.940 128 F CB 2.060 40.240 39.000 -1.368 0.000 1.268 128 F HN 0.533 nan 8.300 nan 0.000 0.475 129 T N 2.269 116.302 114.554 -0.868 0.000 3.109 129 T HA 0.619 4.969 4.350 0.001 0.000 0.311 129 T C -2.144 172.292 174.700 -0.440 0.000 1.011 129 T CA -0.358 61.392 62.100 -0.585 0.000 1.026 129 T CB 0.305 69.034 68.868 -0.233 0.000 1.047 129 T HN 0.484 nan 8.240 nan 0.000 0.448 130 F N 4.820 124.734 119.950 -0.061 0.000 2.403 130 F HA 0.526 5.053 4.527 0.000 0.000 0.355 130 F C 1.270 176.892 175.800 -0.297 0.000 1.119 130 F CA -1.269 56.572 58.000 -0.265 0.000 1.007 130 F CB 1.407 40.083 39.000 -0.541 0.000 1.194 130 F HN 0.520 nan 8.300 nan 0.000 0.443 131 N N 1.456 120.132 118.700 -0.040 0.000 2.454 131 N HA -0.040 4.700 4.740 0.001 0.000 0.177 131 N C 0.156 175.649 175.510 -0.028 0.000 1.049 131 N CA 0.312 53.360 53.050 -0.003 0.000 0.887 131 N CB 0.538 39.049 38.487 0.040 0.000 1.095 131 N HN 0.602 nan 8.380 nan 0.000 0.446 132 Q N 0.408 120.167 119.800 -0.068 0.000 2.327 132 Q HA 0.336 4.677 4.340 0.001 0.000 0.270 132 Q C -1.590 174.361 176.000 -0.082 0.000 1.022 132 Q CA -0.503 55.299 55.803 -0.002 0.000 0.773 132 Q CB 0.563 29.327 28.738 0.043 0.000 1.251 132 Q HN -0.120 nan 8.270 nan 0.000 0.457 133 F N 2.055 122.065 119.950 0.100 0.000 2.410 133 F HA 0.385 4.913 4.527 0.001 0.000 0.348 133 F C 0.940 176.745 175.800 0.009 0.000 1.106 133 F CA -0.244 57.772 58.000 0.027 0.000 1.163 133 F CB 1.367 40.378 39.000 0.019 0.000 1.129 133 F HN 0.715 nan 8.300 nan 0.000 0.516 134 S N 2.267 118.042 115.700 0.125 0.000 2.669 134 S HA 0.177 4.647 4.470 0.001 0.000 0.270 134 S C 0.836 175.471 174.600 0.057 0.000 1.225 134 S CA -0.775 57.468 58.200 0.071 0.000 0.991 134 S CB 1.347 64.566 63.200 0.031 0.000 0.987 134 S HN 0.675 nan 8.310 nan 0.000 0.552 135 Q N 0.426 120.247 119.800 0.035 0.000 2.224 135 Q HA -0.001 4.340 4.340 0.001 0.000 0.203 135 Q C -0.039 175.963 176.000 0.002 0.000 0.970 135 Q CA 1.096 56.912 55.803 0.022 0.000 0.865 135 Q CB -0.358 28.391 28.738 0.017 0.000 0.922 135 Q HN 0.747 nan 8.270 nan 0.000 0.445 136 N N 0.678 119.373 118.700 -0.008 0.000 2.716 136 N HA 0.152 4.893 4.740 0.001 0.000 0.253 136 N C -2.764 172.717 175.510 -0.048 0.000 1.170 136 N CA -1.764 51.268 53.050 -0.030 0.000 0.807 136 N CB 1.254 39.720 38.487 -0.035 0.000 1.183 136 N HN -0.148 nan 8.380 nan 0.000 0.524 137 P HA 0.237 nan 4.420 nan 0.000 0.280 137 P C -0.111 177.109 177.300 -0.132 0.000 1.386 137 P CA -0.198 62.851 63.100 -0.085 0.000 0.899 137 P CB 0.843 32.498 31.700 -0.076 0.000 1.098 138 K N 1.566 121.876 120.400 -0.151 0.000 2.504 138 K HA -0.073 4.247 4.320 0.001 0.000 0.195 138 K C 0.532 176.915 176.600 -0.363 0.000 1.036 138 K CA 0.999 57.141 56.287 -0.241 0.000 0.984 138 K CB 0.034 32.405 32.500 -0.214 0.000 0.788 138 K HN 0.481 nan 8.250 nan 0.000 0.488 139 D N 0.087 120.338 120.400 -0.248 0.000 2.368 139 D HA 0.054 4.695 4.640 0.001 0.000 0.218 139 D C 0.178 176.338 176.300 -0.233 0.000 1.112 139 D CA -0.006 53.835 54.000 -0.265 0.000 0.834 139 D CB 0.036 40.808 40.800 -0.047 0.000 0.953 139 D HN 0.028 nan 8.370 nan 0.000 0.505 140 L N 0.130 121.258 121.223 -0.158 0.000 2.341 140 L HA 0.514 4.854 4.340 0.001 0.000 0.267 140 L C -0.339 176.523 176.870 -0.014 0.000 1.009 140 L CA -1.168 53.646 54.840 -0.042 0.000 0.819 140 L CB 2.613 44.659 42.059 -0.021 0.000 1.323 140 L HN -0.211 nan 8.230 nan 0.000 0.425 141 I N 3.512 124.108 120.570 0.044 0.000 2.330 141 I HA 0.288 4.459 4.170 0.001 0.000 0.286 141 I C -0.474 175.655 176.117 0.020 0.000 1.025 141 I CA -0.350 60.977 61.300 0.045 0.000 1.197 141 I CB 1.110 39.149 38.000 0.064 0.000 1.358 141 I HN 0.298 nan 8.210 nan 0.000 0.467 142 L N 7.146 128.366 121.223 -0.006 0.000 2.281 142 L HA 0.373 4.713 4.340 0.001 0.000 0.285 142 L C -0.069 176.789 176.870 -0.020 0.000 1.074 142 L CA -0.210 54.618 54.840 -0.021 0.000 0.817 142 L CB 0.456 42.492 42.059 -0.039 0.000 1.168 142 L HN 0.576 nan 8.230 nan 0.000 0.434 143 Q N 1.769 121.556 119.800 -0.021 0.000 2.377 143 Q HA 0.616 4.956 4.340 0.001 0.000 0.271 143 Q C 0.577 176.553 176.000 -0.040 0.000 1.077 143 Q CA -0.139 55.648 55.803 -0.026 0.000 0.820 143 Q CB 2.438 31.165 28.738 -0.017 0.000 1.347 143 Q HN 0.804 nan 8.270 nan 0.000 0.444 144 G N 2.148 110.923 108.800 -0.042 0.000 2.583 144 G HA2 -0.327 3.634 3.960 0.001 0.000 0.292 144 G HA3 -0.327 3.634 3.960 0.001 0.000 0.292 144 G C -0.034 174.840 174.900 -0.043 0.000 1.203 144 G CA 0.395 45.468 45.100 -0.046 0.000 0.987 144 G HN 0.741 nan 8.290 nan 0.000 0.554 145 D N 1.962 122.333 120.400 -0.047 0.000 2.340 145 D HA 0.440 5.081 4.640 0.001 0.000 0.220 145 D C 1.415 177.685 176.300 -0.049 0.000 1.039 145 D CA 0.911 54.885 54.000 -0.043 0.000 0.866 145 D CB -0.218 40.559 40.800 -0.040 0.000 0.913 145 D HN 0.870 nan 8.370 nan 0.000 0.523 146 A N 1.057 123.842 122.820 -0.058 0.000 2.488 146 A HA 0.444 4.765 4.320 0.001 0.000 0.249 146 A C 0.817 178.359 177.584 -0.070 0.000 1.083 146 A CA 0.156 52.149 52.037 -0.074 0.000 0.768 146 A CB 0.013 18.962 19.000 -0.085 0.000 1.017 146 A HN 0.182 nan 8.150 nan 0.000 0.496 147 T N -0.862 113.644 114.554 -0.079 0.000 2.816 147 T HA 0.758 5.109 4.350 0.001 0.000 0.299 147 T C -0.235 174.416 174.700 -0.082 0.000 1.230 147 T CA -0.109 61.952 62.100 -0.064 0.000 1.007 147 T CB 1.267 70.112 68.868 -0.040 0.000 1.289 147 T HN 1.171 nan 8.240 nan 0.000 0.508 148 T N -0.640 113.882 114.554 -0.053 0.000 2.945 148 T HA 0.755 5.106 4.350 0.001 0.000 0.286 148 T C -0.877 173.825 174.700 0.002 0.000 1.025 148 T CA -0.693 61.387 62.100 -0.033 0.000 1.039 148 T CB 1.355 70.237 68.868 0.022 0.000 1.068 148 T HN 0.949 nan 8.240 nan 0.000 0.497 149 D N -0.671 119.746 120.400 0.028 0.000 2.553 149 D HA 0.356 4.996 4.640 0.001 0.000 0.249 149 D C 1.285 177.615 176.300 0.051 0.000 1.062 149 D CA -0.572 53.448 54.000 0.033 0.000 1.085 149 D CB 0.794 41.611 40.800 0.029 0.000 1.350 149 D HN 0.477 nan 8.370 nan 0.000 0.575 150 S N -1.022 114.704 115.700 0.042 0.000 2.474 150 S HA -0.140 4.331 4.470 0.001 0.000 0.235 150 S C 0.755 175.389 174.600 0.057 0.000 0.997 150 S CA 0.695 58.921 58.200 0.044 0.000 0.949 150 S CB -0.361 62.859 63.200 0.034 0.000 0.766 150 S HN 0.465 nan 8.310 nan 0.000 0.517 151 D N 1.550 121.990 120.400 0.066 0.000 2.349 151 D HA 0.207 4.848 4.640 0.001 0.000 0.224 151 D C 1.390 177.755 176.300 0.108 0.000 1.029 151 D CA 0.818 54.865 54.000 0.079 0.000 0.879 151 D CB -0.227 40.621 40.800 0.080 0.000 0.906 151 D HN 0.608 nan 8.370 nan 0.000 0.528 152 G N 1.257 110.131 108.800 0.124 0.000 2.182 152 G HA2 -0.247 3.714 3.960 0.001 0.000 0.248 152 G HA3 -0.247 3.714 3.960 0.001 0.000 0.248 152 G C 0.051 175.133 174.900 0.303 0.000 1.042 152 G CA -0.290 44.919 45.100 0.181 0.000 0.775 152 G HN 0.196 nan 8.290 nan 0.000 0.501 153 N N -0.724 118.119 118.700 0.238 0.000 2.443 153 N HA 0.648 5.389 4.740 0.001 0.000 0.293 153 N C -0.368 175.148 175.510 0.009 0.000 1.159 153 N CA -0.750 52.445 53.050 0.242 0.000 0.904 153 N CB 1.819 40.401 38.487 0.158 0.000 1.214 153 N HN 0.294 nan 8.380 nan 0.000 0.513 154 L N 1.147 122.181 121.223 -0.316 0.000 2.264 154 L HA 0.316 4.656 4.340 0.001 0.000 0.289 154 L C -0.326 176.406 176.870 -0.231 0.000 1.044 154 L CA -0.090 54.444 54.840 -0.510 0.000 0.807 154 L CB 0.434 41.787 42.059 -1.176 0.000 1.192 154 L HN 0.308 nan 8.230 nan 0.000 0.425 155 E N 6.319 126.432 120.200 -0.146 0.000 2.035 155 E HA 0.149 4.500 4.350 0.001 0.000 0.271 155 E C 0.888 177.431 176.600 -0.096 0.000 0.953 155 E CA -0.155 56.197 56.400 -0.080 0.000 0.777 155 E CB 1.382 31.059 29.700 -0.038 0.000 1.104 155 E HN 0.787 nan 8.360 nan 0.000 0.408 156 L N 1.455 122.617 121.223 -0.102 0.000 2.083 156 L HA -0.132 4.209 4.340 0.001 0.000 0.209 156 L C 1.336 178.162 176.870 -0.073 0.000 1.083 156 L CA 1.339 56.115 54.840 -0.107 0.000 0.752 156 L CB -0.225 41.760 42.059 -0.124 0.000 0.899 156 L HN 0.407 nan 8.230 nan 0.000 0.433 157 T N -3.716 110.810 114.554 -0.047 0.000 2.930 157 T HA 0.322 4.672 4.350 0.001 0.000 0.290 157 T C -0.226 174.462 174.700 -0.021 0.000 1.052 157 T CA -1.107 60.973 62.100 -0.033 0.000 1.017 157 T CB 1.841 70.696 68.868 -0.022 0.000 1.137 157 T HN -0.170 nan 8.240 nan 0.000 0.511 158 K N 1.685 122.074 120.400 -0.018 0.000 2.447 158 K HA 0.343 4.664 4.320 0.001 0.000 0.281 158 K C 0.013 176.613 176.600 0.000 0.000 1.031 158 K CA -0.103 56.177 56.287 -0.012 0.000 1.019 158 K CB 0.608 33.100 32.500 -0.013 0.000 0.918 158 K HN 0.655 nan 8.250 nan 0.000 0.476 159 V N -0.440 119.475 119.914 0.002 0.000 2.656 159 V HA 0.420 4.540 4.120 0.001 0.000 0.307 159 V C 0.292 176.392 176.094 0.009 0.000 1.051 159 V CA -1.091 61.216 62.300 0.012 0.000 0.893 159 V CB 1.673 33.507 31.823 0.018 0.000 0.999 159 V HN 0.792 nan 8.190 nan 0.000 0.426 160 S N 2.930 118.637 115.700 0.012 0.000 2.596 160 S HA 0.181 4.651 4.470 0.001 0.000 0.260 160 S C 1.310 175.917 174.600 0.012 0.000 1.336 160 S CA 0.207 58.413 58.200 0.010 0.000 0.993 160 S CB 0.946 64.153 63.200 0.011 0.000 0.923 160 S HN 1.599 nan 8.310 nan 0.000 0.567 161 S N 0.757 116.463 115.700 0.011 0.000 2.447 161 S HA -0.106 4.364 4.470 0.001 0.000 0.233 161 S C 1.828 176.438 174.600 0.016 0.000 1.006 161 S CA 0.800 59.008 58.200 0.013 0.000 0.957 161 S CB -0.943 62.263 63.200 0.011 0.000 0.773 161 S HN 1.058 nan 8.310 nan 0.000 0.507 162 S N 0.969 116.678 115.700 0.016 0.000 2.607 162 S HA 0.359 4.829 4.470 0.001 0.000 0.224 162 S C 1.527 176.140 174.600 0.021 0.000 0.969 162 S CA 0.510 58.720 58.200 0.017 0.000 0.927 162 S CB -0.655 62.554 63.200 0.015 0.000 0.772 162 S HN 1.261 nan 8.310 nan 0.000 0.533 163 G N 0.948 109.761 108.800 0.022 0.000 2.132 163 G HA2 -0.171 3.790 3.960 0.001 0.000 0.234 163 G HA3 -0.171 3.790 3.960 0.001 0.000 0.234 163 G C -0.679 174.238 174.900 0.029 0.000 0.989 163 G CA 0.003 45.120 45.100 0.027 0.000 0.676 163 G HN 0.588 nan 8.290 nan 0.000 0.522 164 D N 1.824 122.239 120.400 0.025 0.000 2.277 164 D HA 0.438 5.078 4.640 0.001 0.000 0.249 164 D C -1.904 174.412 176.300 0.027 0.000 1.134 164 D CA -1.288 52.729 54.000 0.027 0.000 0.863 164 D CB 1.599 42.413 40.800 0.024 0.000 1.143 164 D HN 0.201 nan 8.370 nan 0.000 0.458 165 P HA 0.035 nan 4.420 nan 0.000 0.271 165 P C -0.341 176.976 177.300 0.028 0.000 1.216 165 P CA -0.429 62.691 63.100 0.033 0.000 0.771 165 P CB 1.015 32.743 31.700 0.046 0.000 0.864 166 Q N 1.204 121.014 119.800 0.018 0.000 2.227 166 Q HA 0.495 4.836 4.340 0.001 0.000 0.245 166 Q C 0.847 176.852 176.000 0.008 0.000 0.926 166 Q CA -0.380 55.429 55.803 0.011 0.000 0.895 166 Q CB 1.200 29.939 28.738 0.001 0.000 1.230 166 Q HN 0.545 nan 8.270 nan 0.000 0.450 167 G N 0.232 109.033 108.800 0.001 0.000 2.580 167 G HA2 0.238 4.198 3.960 0.001 0.000 0.278 167 G HA3 0.238 4.198 3.960 0.001 0.000 0.278 167 G C -0.222 174.663 174.900 -0.024 0.000 1.212 167 G CA -0.734 44.360 45.100 -0.010 0.000 0.939 167 G HN 0.880 nan 8.290 nan 0.000 0.513 168 N N -1.327 117.351 118.700 -0.037 0.000 2.708 168 N HA -0.198 4.542 4.740 0.001 0.000 0.251 168 N C 0.042 175.530 175.510 -0.037 0.000 1.017 168 N CA 0.874 53.898 53.050 -0.043 0.000 0.742 168 N CB -0.557 37.901 38.487 -0.049 0.000 0.943 168 N HN 0.447 nan 8.380 nan 0.000 0.539 169 S N -0.520 115.161 115.700 -0.032 0.000 2.608 169 S HA 0.755 5.226 4.470 0.001 0.000 0.291 169 S C -0.543 174.031 174.600 -0.043 0.000 1.146 169 S CA -0.583 57.596 58.200 -0.034 0.000 1.043 169 S CB 1.734 64.919 63.200 -0.025 0.000 1.037 169 S HN 0.221 nan 8.310 nan 0.000 0.520 170 V N 2.775 122.659 119.914 -0.051 0.000 2.777 170 V HA 0.862 4.983 4.120 0.001 0.000 0.306 170 V C -0.317 175.735 176.094 -0.070 0.000 1.112 170 V CA 0.338 62.598 62.300 -0.067 0.000 0.917 170 V CB 1.371 33.148 31.823 -0.076 0.000 1.018 170 V HN 1.093 nan 8.190 nan 0.000 0.426 171 G N 5.683 114.433 108.800 -0.082 0.000 2.733 171 G HA2 0.800 4.761 3.960 0.001 0.000 0.297 171 G HA3 0.800 4.761 3.960 0.001 0.000 0.297 171 G C -1.647 173.199 174.900 -0.090 0.000 1.422 171 G CA -0.924 44.128 45.100 -0.079 0.000 0.942 171 G HN 0.823 nan 8.290 nan 0.000 0.510 172 R N -0.406 120.055 120.500 -0.065 0.000 2.771 172 R HA 0.795 5.135 4.340 0.001 0.000 0.274 172 R C -0.870 175.417 176.300 -0.021 0.000 0.987 172 R CA -0.865 55.219 56.100 -0.026 0.000 0.908 172 R CB 2.655 32.982 30.300 0.045 0.000 1.213 172 R HN 0.781 nan 8.270 nan 0.000 0.468 173 A N 2.940 125.740 122.820 -0.034 0.000 2.343 173 A HA 0.659 4.980 4.320 0.001 0.000 0.308 173 A C -0.989 176.635 177.584 0.067 0.000 1.092 173 A CA -0.710 51.325 52.037 -0.002 0.000 0.751 173 A CB 0.735 19.712 19.000 -0.038 0.000 1.203 173 A HN 0.551 nan 8.150 nan 0.000 0.452 174 L N 2.074 123.370 121.223 0.122 0.000 2.346 174 L HA 0.513 4.853 4.340 0.001 0.000 0.276 174 L C -0.313 176.682 176.870 0.207 0.000 1.006 174 L CA -0.730 54.188 54.840 0.130 0.000 0.817 174 L CB 1.573 43.636 42.059 0.006 0.000 1.272 174 L HN 0.730 nan 8.230 nan 0.000 0.421 175 F N 1.587 121.586 119.950 0.081 0.000 2.608 175 F HA -0.068 4.460 4.527 0.000 0.000 0.380 175 F C 1.040 176.810 175.800 -0.051 0.000 1.083 175 F CA 0.187 58.092 58.000 -0.159 0.000 1.266 175 F CB 0.376 39.017 39.000 -0.599 0.000 1.076 175 F HN 0.401 nan 8.300 nan 0.000 0.574 176 Y N 4.903 124.613 120.300 -0.983 0.000 2.181 176 Y HA 0.047 4.598 4.550 0.001 0.000 0.288 176 Y C 1.126 176.729 175.900 -0.495 0.000 1.146 176 Y CA 1.193 58.920 58.100 -0.621 0.000 1.164 176 Y CB -0.594 37.524 38.460 -0.570 0.000 0.982 176 Y HN 0.548 nan 8.280 nan 0.000 0.515 177 A N 1.433 123.852 122.820 -0.668 0.000 2.366 177 A HA 0.407 4.728 4.320 0.001 0.000 0.272 177 A C -2.416 175.172 177.584 0.008 0.000 1.135 177 A CA -1.508 50.394 52.037 -0.225 0.000 0.804 177 A CB -0.381 18.657 19.000 0.064 0.000 1.064 177 A HN 0.183 nan 8.150 nan 0.000 0.499 178 P HA 0.214 nan 4.420 nan 0.000 0.268 178 P C -0.731 176.823 177.300 0.423 0.000 1.208 178 P CA 0.022 63.220 63.100 0.162 0.000 0.777 178 P CB 0.541 32.270 31.700 0.048 0.000 0.875 179 V N 2.266 122.436 119.914 0.428 0.000 2.495 179 V HA 0.216 4.337 4.120 0.001 0.000 0.298 179 V C -0.026 176.237 176.094 0.282 0.000 1.031 179 V CA -0.476 62.053 62.300 0.382 0.000 0.871 179 V CB 1.223 33.208 31.823 0.270 0.000 0.988 179 V HN 0.564 nan 8.190 nan 0.000 0.432 180 H N 4.791 123.785 119.070 -0.127 0.000 2.761 180 H HA 0.373 4.930 4.556 0.000 0.000 0.284 180 H C 0.968 176.169 175.328 -0.211 0.000 1.105 180 H CA -0.529 55.109 56.048 -0.683 0.000 1.352 180 H CB 0.937 30.075 29.762 -1.041 0.000 1.423 180 H HN 0.776 nan 8.280 nan 0.000 0.464 181 I N 1.968 122.574 120.570 0.060 0.000 3.968 181 I HA 0.258 4.428 4.170 0.001 0.000 0.328 181 I C 0.066 176.347 176.117 0.273 0.000 1.290 181 I CA -0.189 61.226 61.300 0.192 0.000 1.163 181 I CB 0.570 38.734 38.000 0.274 0.000 1.024 181 I HN 0.398 nan 8.210 nan 0.000 0.413 182 W N 2.732 123.935 121.300 -0.162 0.000 3.005 182 W HA 0.461 5.122 4.660 0.002 0.000 0.343 182 W C -1.940 174.390 176.519 -0.316 0.000 1.243 182 W CA -0.564 56.682 57.345 -0.165 0.000 1.186 182 W CB 1.985 31.432 29.460 -0.021 0.000 1.453 182 W HN 0.191 nan 8.180 nan 0.000 0.575 183 E N 0.671 120.311 120.200 -0.934 0.000 2.429 183 E HA 0.285 4.635 4.350 0.001 0.000 0.280 183 E C -0.405 175.815 176.600 -0.633 0.000 1.068 183 E CA -0.739 55.340 56.400 -0.535 0.000 0.837 183 E CB 2.031 31.470 29.700 -0.436 0.000 1.357 183 E HN 0.119 nan 8.360 nan 0.000 0.455 184 K N 0.181 120.452 120.400 -0.216 0.000 2.152 184 K HA -0.098 4.223 4.320 0.001 0.000 0.206 184 K C 1.710 178.205 176.600 -0.175 0.000 1.048 184 K CA 2.118 58.348 56.287 -0.096 0.000 0.933 184 K CB -0.099 32.404 32.500 0.005 0.000 0.721 184 K HN 0.531 nan 8.250 nan 0.000 0.447 185 S N -1.149 114.398 115.700 -0.254 0.000 2.572 185 S HA 0.391 4.861 4.470 0.001 0.000 0.228 185 S C 0.502 174.901 174.600 -0.336 0.000 0.963 185 S CA -0.459 57.607 58.200 -0.222 0.000 0.939 185 S CB 0.288 63.400 63.200 -0.147 0.000 0.804 185 S HN 0.148 nan 8.310 nan 0.000 0.480 186 A N 0.889 123.328 122.820 -0.634 0.000 2.440 186 A HA 0.586 4.906 4.320 0.001 0.000 0.251 186 A C 1.094 178.381 177.584 -0.494 0.000 1.089 186 A CA -0.468 51.127 52.037 -0.737 0.000 0.779 186 A CB 0.445 18.617 19.000 -1.381 0.000 1.022 186 A HN 0.266 nan 8.150 nan 0.000 0.492 187 V N 2.267 122.026 119.914 -0.259 0.000 2.685 187 V HA 0.108 4.229 4.120 0.001 0.000 0.244 187 V C 0.591 176.697 176.094 0.021 0.000 1.054 187 V CA 1.667 63.918 62.300 -0.082 0.000 1.076 187 V CB 0.465 32.249 31.823 -0.064 0.000 0.725 187 V HN 0.810 nan 8.190 nan 0.000 0.467 188 V N -0.822 119.085 119.914 -0.012 0.000 2.950 188 V HA 0.813 4.933 4.120 0.001 0.000 0.295 188 V C -1.655 174.500 176.094 0.101 0.000 1.297 188 V CA 0.027 62.397 62.300 0.117 0.000 0.962 188 V CB 1.821 33.669 31.823 0.042 0.000 1.081 188 V HN 0.236 nan 8.190 nan 0.000 0.432 189 A N 4.391 127.368 122.820 0.262 0.000 2.386 189 A HA 1.043 5.364 4.320 0.001 0.000 0.311 189 A C -0.319 177.378 177.584 0.188 0.000 1.068 189 A CA 0.096 52.282 52.037 0.248 0.000 0.743 189 A CB 2.031 21.320 19.000 0.482 0.000 1.258 189 A HN 2.034 nan 8.150 nan 0.000 0.429 190 S N 0.260 116.048 115.700 0.148 0.000 2.618 190 S HA 0.937 5.408 4.470 0.001 0.000 0.277 190 S C -0.799 173.904 174.600 0.171 0.000 1.138 190 S CA -0.609 57.628 58.200 0.061 0.000 0.844 190 S CB 1.423 64.578 63.200 -0.075 0.000 1.127 190 S HN 1.847 nan 8.310 nan 0.000 0.474 191 F N -1.358 118.654 119.950 0.104 0.000 2.668 191 F HA 0.831 5.358 4.527 0.000 0.000 0.309 191 F C -1.758 173.991 175.800 -0.085 0.000 1.117 191 F CA -0.858 57.093 58.000 -0.082 0.000 0.951 191 F CB 1.173 40.203 39.000 0.050 0.000 1.323 191 F HN 0.555 nan 8.300 nan 0.000 0.451 192 D N 1.305 121.690 120.400 -0.025 0.000 2.879 192 D HA 0.636 5.277 4.640 0.001 0.000 0.236 192 D C -1.350 174.901 176.300 -0.081 0.000 1.171 192 D CA -0.403 53.574 54.000 -0.038 0.000 0.868 192 D CB 2.443 43.173 40.800 -0.117 0.000 1.598 192 D HN 0.977 nan 8.370 nan 0.000 0.497 193 A N 1.263 124.078 122.820 -0.009 0.000 2.475 193 A HA 0.777 5.097 4.320 0.001 0.000 0.301 193 A C -0.732 176.854 177.584 0.003 0.000 1.059 193 A CA -0.509 51.493 52.037 -0.059 0.000 0.710 193 A CB 2.062 20.772 19.000 -0.483 0.000 1.288 193 A HN 0.351 nan 8.150 nan 0.000 0.408 194 T N 1.761 116.382 114.554 0.112 0.000 2.886 194 T HA 0.700 5.051 4.350 0.001 0.000 0.292 194 T C -1.020 173.874 174.700 0.324 0.000 1.012 194 T CA -0.143 61.989 62.100 0.052 0.000 0.982 194 T CB 0.753 69.638 68.868 0.029 0.000 1.018 194 T HN 0.879 nan 8.240 nan 0.000 0.451 195 F N -0.339 119.674 119.950 0.104 0.000 2.599 195 F HA 0.834 5.361 4.527 0.001 0.000 0.311 195 F C 0.001 175.906 175.800 0.177 0.000 1.076 195 F CA -1.169 56.970 58.000 0.232 0.000 0.937 195 F CB 1.109 40.242 39.000 0.221 0.000 1.282 195 F HN 0.526 nan 8.300 nan 0.000 0.460 196 T N 0.412 115.167 114.554 0.336 0.000 2.895 196 T HA 0.820 5.171 4.350 0.001 0.000 0.283 196 T C -0.998 173.962 174.700 0.433 0.000 1.014 196 T CA -0.554 61.670 62.100 0.205 0.000 1.037 196 T CB 1.521 70.428 68.868 0.065 0.000 1.006 196 T HN 0.957 nan 8.240 nan 0.000 0.468 197 F N 0.816 120.896 119.950 0.216 0.000 2.631 197 F HA 0.806 5.334 4.527 0.002 0.000 0.308 197 F C -1.949 173.981 175.800 0.218 0.000 1.097 197 F CA -1.839 56.315 58.000 0.258 0.000 0.952 197 F CB 1.496 40.704 39.000 0.347 0.000 1.307 197 F HN 0.623 nan 8.300 nan 0.000 0.450 198 L N 4.080 125.508 121.223 0.342 0.000 2.415 198 L HA 0.633 4.973 4.340 0.001 0.000 0.268 198 L C -1.550 175.502 176.870 0.304 0.000 0.984 198 L CA -0.721 54.261 54.840 0.236 0.000 0.853 198 L CB 1.200 43.349 42.059 0.151 0.000 1.215 198 L HN 0.698 nan 8.230 nan 0.000 0.419 199 I N 5.307 126.096 120.570 0.365 0.000 2.312 199 I HA 0.390 4.560 4.170 0.001 0.000 0.290 199 I C -0.130 176.094 176.117 0.179 0.000 1.008 199 I CA -0.383 61.093 61.300 0.294 0.000 1.226 199 I CB 0.817 39.049 38.000 0.386 0.000 1.371 199 I HN 0.494 nan 8.210 nan 0.000 0.468 200 K N 4.319 124.795 120.400 0.127 0.000 2.259 200 K HA 0.752 5.073 4.320 0.001 0.000 0.249 200 K C -0.821 175.819 176.600 0.067 0.000 0.942 200 K CA -0.820 55.515 56.287 0.079 0.000 0.816 200 K CB 2.523 35.063 32.500 0.066 0.000 1.155 200 K HN 0.475 nan 8.250 nan 0.000 0.428 201 S N 0.977 116.702 115.700 0.042 0.000 2.533 201 S HA 0.362 4.833 4.470 0.001 0.000 0.271 201 S C -2.263 172.347 174.600 0.017 0.000 1.143 201 S CA -1.092 57.130 58.200 0.036 0.000 0.891 201 S CB 1.210 64.430 63.200 0.034 0.000 1.105 201 S HN 0.539 nan 8.310 nan 0.000 0.468 202 P HA 0.236 nan 4.420 nan 0.000 0.241 202 P C -0.566 176.726 177.300 -0.012 0.000 1.191 202 P CA 0.272 63.379 63.100 0.012 0.000 0.771 202 P CB -0.040 31.678 31.700 0.029 0.000 0.929 203 D N 0.066 120.446 120.400 -0.033 0.000 2.175 203 D HA 0.188 4.828 4.640 0.001 0.000 0.248 203 D C 1.285 177.491 176.300 -0.157 0.000 1.047 203 D CA -0.466 53.454 54.000 -0.133 0.000 0.883 203 D CB 1.640 42.331 40.800 -0.181 0.000 1.180 203 D HN -0.137 nan 8.370 nan 0.000 0.438 204 R N 0.421 120.795 120.500 -0.209 0.000 2.092 204 R HA -0.050 4.291 4.340 0.001 0.000 0.231 204 R C -0.297 175.905 176.300 -0.163 0.000 1.119 204 R CA 0.847 56.853 56.100 -0.156 0.000 0.970 204 R CB 0.225 30.446 30.300 -0.132 0.000 0.864 204 R HN 0.427 nan 8.270 nan 0.000 0.440 205 D N 1.203 121.458 120.400 -0.241 0.000 2.458 205 D HA 0.230 4.871 4.640 0.001 0.000 0.258 205 D C -2.463 173.845 176.300 0.013 0.000 1.134 205 D CA -1.845 52.092 54.000 -0.105 0.000 0.915 205 D CB 1.283 42.075 40.800 -0.013 0.000 1.028 205 D HN -0.019 nan 8.370 nan 0.000 0.508 206 P HA 0.326 nan 4.420 nan 0.000 0.270 206 P C -0.757 176.707 177.300 0.273 0.000 1.223 206 P CA -0.295 62.872 63.100 0.112 0.000 0.785 206 P CB 0.940 32.684 31.700 0.072 0.000 0.923 207 A N 0.991 123.950 122.820 0.231 0.000 2.587 207 A HA 0.488 4.808 4.320 0.001 0.000 0.293 207 A C -0.012 177.644 177.584 0.121 0.000 1.087 207 A CA -0.361 51.804 52.037 0.214 0.000 0.692 207 A CB 1.129 20.143 19.000 0.024 0.000 1.291 207 A HN 0.447 nan 8.150 nan 0.000 0.407 208 D N -0.247 120.211 120.400 0.096 0.000 2.514 208 D HA 0.400 5.041 4.640 0.001 0.000 0.249 208 D C 0.789 177.173 176.300 0.140 0.000 1.036 208 D CA 1.677 55.751 54.000 0.123 0.000 0.911 208 D CB 1.403 42.236 40.800 0.054 0.000 1.145 208 D HN 1.123 nan 8.370 nan 0.000 0.495 209 G N 0.304 109.163 108.800 0.098 0.000 2.341 209 G HA2 0.332 4.293 3.960 0.001 0.000 0.293 209 G HA3 0.332 4.293 3.960 0.001 0.000 0.293 209 G C -1.959 172.946 174.900 0.008 0.000 1.298 209 G CA -0.766 44.384 45.100 0.084 0.000 0.868 209 G HN 0.043 nan 8.290 nan 0.000 0.540 210 I N 0.515 121.056 120.570 -0.050 0.000 2.722 210 I HA 0.700 4.870 4.170 0.001 0.000 0.295 210 I C -0.111 175.922 176.117 -0.140 0.000 1.161 210 I CA -0.579 60.646 61.300 -0.125 0.000 1.032 210 I CB 2.776 40.670 38.000 -0.176 0.000 1.244 210 I HN 1.010 nan 8.210 nan 0.000 0.421 211 T N 2.503 116.958 114.554 -0.165 0.000 2.903 211 T HA 0.531 4.882 4.350 0.001 0.000 0.299 211 T C -1.070 173.561 174.700 -0.115 0.000 1.093 211 T CA -0.593 61.461 62.100 -0.076 0.000 1.002 211 T CB 1.719 70.569 68.868 -0.031 0.000 1.127 211 T HN 0.299 nan 8.240 nan 0.000 0.488 212 F N 4.379 124.266 119.950 -0.106 0.000 2.408 212 F HA 0.715 5.243 4.527 0.001 0.000 0.344 212 F C -1.133 174.760 175.800 0.155 0.000 1.112 212 F CA -1.447 56.522 58.000 -0.052 0.000 1.096 212 F CB 0.709 39.781 39.000 0.120 0.000 1.129 212 F HN 0.732 nan 8.300 nan 0.000 0.486 213 F N 5.343 124.726 119.950 -0.946 0.000 2.629 213 F HA 0.810 5.337 4.527 0.001 0.000 0.316 213 F C -1.966 173.355 175.800 -0.799 0.000 1.081 213 F CA -1.961 55.627 58.000 -0.687 0.000 0.954 213 F CB 1.146 39.914 39.000 -0.386 0.000 1.337 213 F HN 0.270 nan 8.300 nan 0.000 0.474 214 I N 2.062 122.379 120.570 -0.423 0.000 2.499 214 I HA 0.794 4.964 4.170 0.001 0.000 0.288 214 I C -0.650 175.413 176.117 -0.091 0.000 1.048 214 I CA -1.008 60.069 61.300 -0.371 0.000 1.062 214 I CB 1.555 39.378 38.000 -0.294 0.000 1.238 214 I HN 1.038 nan 8.210 nan 0.000 0.426 215 A N 5.153 127.924 122.820 -0.081 0.000 2.566 215 A HA 0.552 4.873 4.320 0.001 0.000 0.292 215 A C -0.737 176.858 177.584 0.018 0.000 1.112 215 A CA -0.889 51.167 52.037 0.032 0.000 0.707 215 A CB 1.377 20.459 19.000 0.137 0.000 1.302 215 A HN 0.807 nan 8.150 nan 0.000 0.409 216 N N 0.939 119.662 118.700 0.038 0.000 2.294 216 N HA -0.017 4.724 4.740 0.001 0.000 0.248 216 N C -2.110 173.414 175.510 0.022 0.000 1.242 216 N CA -0.170 52.905 53.050 0.042 0.000 0.848 216 N CB 0.344 38.852 38.487 0.036 0.000 1.084 216 N HN 0.188 nan 8.380 nan 0.000 0.457 217 P HA -0.131 nan 4.420 nan 0.000 0.218 217 P C 0.532 177.807 177.300 -0.042 0.000 1.149 217 P CA 1.342 64.431 63.100 -0.019 0.000 0.817 217 P CB -0.010 31.670 31.700 -0.033 0.000 0.785 218 D N -1.577 118.804 120.400 -0.032 0.000 2.323 218 D HA -0.027 4.613 4.640 0.001 0.000 0.239 218 D C 0.309 176.598 176.300 -0.019 0.000 1.129 218 D CA 0.167 54.146 54.000 -0.035 0.000 0.865 218 D CB -1.042 39.738 40.800 -0.033 0.000 0.913 218 D HN 0.035 nan 8.370 nan 0.000 0.517 219 T N 0.496 115.049 114.554 -0.002 0.000 2.940 219 T HA 0.271 4.622 4.350 0.001 0.000 0.309 219 T C 0.031 174.733 174.700 0.003 0.000 1.056 219 T CA -0.076 62.031 62.100 0.012 0.000 1.137 219 T CB 0.514 69.427 68.868 0.076 0.000 0.976 219 T HN 0.364 nan 8.240 nan 0.000 0.547 220 S N 3.865 119.550 115.700 -0.026 0.000 2.607 220 S HA 0.554 5.025 4.470 0.001 0.000 0.273 220 S C -0.477 174.077 174.600 -0.078 0.000 1.148 220 S CA -1.124 57.054 58.200 -0.038 0.000 0.833 220 S CB 0.724 63.905 63.200 -0.033 0.000 1.130 220 S HN 0.713 nan 8.310 nan 0.000 0.470 221 I N 2.415 122.934 120.570 -0.085 0.000 2.664 221 I HA 0.170 4.341 4.170 0.001 0.000 0.284 221 I C -2.136 173.920 176.117 -0.102 0.000 1.154 221 I CA -1.217 60.011 61.300 -0.120 0.000 1.402 221 I CB -0.152 37.786 38.000 -0.103 0.000 1.395 221 I HN 0.459 nan 8.210 nan 0.000 0.545 222 P HA 0.027 nan 4.420 nan 0.000 0.271 222 P C -0.198 177.065 177.300 -0.062 0.000 1.216 222 P CA -0.295 62.757 63.100 -0.081 0.000 0.776 222 P CB 0.702 32.354 31.700 -0.081 0.000 0.881 223 S N 2.181 117.854 115.700 -0.044 0.000 2.563 223 S HA 0.274 4.745 4.470 0.001 0.000 0.294 223 S C 1.447 176.029 174.600 -0.030 0.000 1.279 223 S CA 1.130 59.309 58.200 -0.035 0.000 1.069 223 S CB -1.296 61.888 63.200 -0.027 0.000 0.828 223 S HN 0.908 nan 8.310 nan 0.000 0.497 224 G N 2.921 111.703 108.800 -0.030 0.000 2.143 224 G HA2 -0.277 3.683 3.960 0.001 0.000 0.249 224 G HA3 -0.277 3.683 3.960 0.001 0.000 0.249 224 G C 0.629 175.516 174.900 -0.021 0.000 0.981 224 G CA 0.721 45.807 45.100 -0.023 0.000 0.665 224 G HN 1.572 nan 8.290 nan 0.000 0.528 225 S N -0.326 115.352 115.700 -0.036 0.000 2.556 225 S HA 0.553 5.024 4.470 0.001 0.000 0.216 225 S C 1.467 176.038 174.600 -0.049 0.000 0.970 225 S CA 0.853 59.028 58.200 -0.040 0.000 0.912 225 S CB 0.553 63.703 63.200 -0.084 0.000 0.790 225 S HN 1.536 nan 8.310 nan 0.000 0.504 226 G N 0.614 109.386 108.800 -0.047 0.000 2.683 226 G HA2 0.454 4.415 3.960 0.001 0.000 0.260 226 G HA3 0.454 4.415 3.960 0.001 0.000 0.260 226 G C 0.970 175.846 174.900 -0.039 0.000 1.238 226 G CA -0.074 44.996 45.100 -0.050 0.000 0.934 226 G HN 1.111 nan 8.290 nan 0.000 0.534 227 G N 0.785 109.559 108.800 -0.043 0.000 2.629 227 G HA2 -0.404 3.556 3.960 0.001 0.000 0.313 227 G HA3 -0.404 3.556 3.960 0.001 0.000 0.313 227 G C 1.651 176.544 174.900 -0.011 0.000 1.217 227 G CA 1.679 46.755 45.100 -0.041 0.000 0.994 227 G HN 1.313 nan 8.290 nan 0.000 0.549 228 R N 0.589 121.090 120.500 0.002 0.000 2.249 228 R HA 0.027 4.367 4.340 0.001 0.000 0.230 228 R C 2.070 178.408 176.300 0.062 0.000 1.121 228 R CA 1.948 58.078 56.100 0.049 0.000 0.997 228 R CB -0.370 29.966 30.300 0.060 0.000 0.867 228 R HN 0.449 nan 8.270 nan 0.000 0.465 229 L N 0.782 122.033 121.223 0.047 0.000 2.592 229 L HA 0.137 4.478 4.340 0.001 0.000 0.227 229 L C 0.510 177.412 176.870 0.053 0.000 1.127 229 L CA 0.128 55.024 54.840 0.093 0.000 0.884 229 L CB -0.452 41.654 42.059 0.078 0.000 1.065 229 L HN 0.075 nan 8.230 nan 0.000 0.457 230 L N 0.367 121.585 121.223 -0.007 0.000 4.179 230 L HA -0.248 4.093 4.340 0.001 0.000 0.418 230 L C 1.397 178.158 176.870 -0.183 0.000 1.168 230 L CA 0.993 55.789 54.840 -0.074 0.000 0.972 230 L CB -2.757 39.270 42.059 -0.053 0.000 2.005 230 L HN 0.549 nan 8.230 nan 0.000 0.935 231 G N -1.287 107.409 108.800 -0.174 0.000 2.203 231 G HA2 -0.338 3.623 3.960 0.001 0.000 0.263 231 G HA3 -0.338 3.623 3.960 0.001 0.000 0.263 231 G C 0.962 175.618 174.900 -0.407 0.000 1.012 231 G CA 0.672 45.626 45.100 -0.243 0.000 0.749 231 G HN 0.491 nan 8.290 nan 0.000 0.512 232 L N -2.635 118.310 121.223 -0.463 0.000 2.624 232 L HA 0.477 4.818 4.340 0.001 0.000 0.222 232 L C 0.452 176.787 176.870 -0.892 0.000 1.046 232 L CA 0.248 54.581 54.840 -0.844 0.000 0.872 232 L CB 0.299 41.691 42.059 -1.111 0.000 1.190 232 L HN 0.127 nan 8.230 nan 0.000 0.487 233 F N 0.161 120.026 119.950 -0.141 0.000 2.540 233 F HA 0.393 4.921 4.527 0.002 0.000 0.317 233 F C -1.756 173.999 175.800 -0.075 0.000 1.104 233 F CA -2.108 55.837 58.000 -0.093 0.000 0.913 233 F CB 1.054 40.010 39.000 -0.073 0.000 1.170 233 F HN -0.282 nan 8.300 nan 0.000 0.450 234 P HA 0.020 nan 4.420 nan 0.000 0.236 234 P C -0.762 176.568 177.300 0.050 0.000 1.177 234 P CA 0.945 64.075 63.100 0.049 0.000 0.773 234 P CB 0.282 32.000 31.700 0.030 0.000 0.878 235 D N -1.954 118.490 120.400 0.074 0.000 2.692 235 D HA 0.428 5.069 4.640 0.001 0.000 0.303 235 D C -0.678 175.626 176.300 0.005 0.000 1.278 235 D CA -0.986 53.031 54.000 0.028 0.000 0.852 235 D CB -0.035 40.770 40.800 0.010 0.000 1.375 235 D HN -0.187 nan 8.370 nan 0.000 0.453 236 A N -0.186 122.616 122.820 -0.030 0.000 2.708 236 A HA 0.293 4.614 4.320 0.001 0.000 0.293 236 A C -0.017 177.505 177.584 -0.102 0.000 1.303 236 A CA -0.553 51.439 52.037 -0.075 0.000 0.949 236 A CB -1.412 17.560 19.000 -0.047 0.000 1.121 236 A HN 0.450 nan 8.150 nan 0.000 0.542 237 N N 0.000 118.642 118.700 -0.097 0.000 1.763 237 N HA 0.000 4.741 4.740 0.001 0.000 0.220 237 N CA 0.000 52.993 53.050 -0.095 0.000 0.885 237 N CB 0.000 38.450 38.487 -0.061 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667