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 1lki_1_A DATA FIRST_RESID 9 DATA SEQUENCE NATcAIRHPc HGNLMNQIKN QLAQLNGSAN ALFISYYTAQ GEPFPNNVEK DATA SEQUENCE LcAPNMTDFP SFHGNGTEKT KLVELYRMVA YLSASLTNIT RDQKVLNPTA DATA SEQUENCE VSLQVKLNAT IDVMRGLLSN VLcRLcNKYR VGHVDVPPVP DHSDKEAFQR DATA SEQUENCE KKLGcQLLGT YKQVISVVVQ AF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.539 175.510 0.048 0.000 1.280 9 N CA 0.000 53.067 53.050 0.028 0.000 0.885 9 N CB 0.000 38.517 38.487 0.051 0.000 1.341 10 A N 1.739 124.599 122.820 0.067 0.000 2.412 10 A HA 0.662 4.982 4.320 0.000 0.000 0.334 10 A C -0.315 177.271 177.584 0.003 0.000 1.419 10 A CA -0.081 51.985 52.037 0.048 0.000 0.930 10 A CB -0.098 18.935 19.000 0.056 0.000 1.149 10 A HN 0.146 nan 8.150 nan 0.000 0.515 11 T N 0.609 115.169 114.554 0.010 0.000 2.934 11 T HA 0.220 4.570 4.350 0.000 0.000 0.283 11 T C 1.165 175.861 174.700 -0.007 0.000 1.005 11 T CA -0.486 61.628 62.100 0.023 0.000 1.041 11 T CB 1.351 70.230 68.868 0.018 0.000 1.042 11 T HN 0.557 nan 8.240 nan 0.000 0.505 12 c N 1.249 119.848 118.600 -0.002 0.000 2.456 12 c HA 0.112 4.682 4.570 0.000 0.000 0.279 12 c C 2.862 176.939 174.090 -0.023 0.000 1.427 12 c CA 0.477 56.783 56.329 -0.039 0.000 1.778 12 c CB -1.768 40.729 42.510 -0.021 0.000 1.842 12 c HN 1.030 nan 8.230 nan 0.000 0.531 13 A N 1.325 124.170 122.820 0.042 0.000 2.015 13 A HA 0.013 4.333 4.320 0.000 0.000 0.219 13 A C 1.341 179.015 177.584 0.150 0.000 1.163 13 A CA 1.221 53.328 52.037 0.117 0.000 0.646 13 A CB -0.415 18.634 19.000 0.080 0.000 0.806 13 A HN 0.667 nan 8.150 nan 0.000 0.448 14 I N -2.058 118.551 120.570 0.064 0.000 3.731 14 I HA 0.294 4.465 4.170 0.000 0.000 0.341 14 I C 1.108 177.232 176.117 0.012 0.000 1.532 14 I CA -0.185 61.160 61.300 0.076 0.000 1.163 14 I CB -0.038 37.993 38.000 0.052 0.000 1.339 14 I HN 0.300 nan 8.210 nan 0.000 0.449 15 R N -0.766 119.638 120.500 -0.160 0.000 2.265 15 R HA 0.266 4.607 4.340 0.000 0.000 0.194 15 R C 0.238 176.416 176.300 -0.203 0.000 0.931 15 R CA -0.108 55.857 56.100 -0.225 0.000 1.032 15 R CB -0.282 29.834 30.300 -0.307 0.000 0.980 15 R HN 0.382 nan 8.270 nan 0.000 0.497 16 H N 2.447 121.534 119.070 0.028 0.000 2.607 16 H HA 0.254 4.810 4.556 -0.000 0.000 0.367 16 H C -1.663 173.683 175.328 0.030 0.000 1.181 16 H CA -1.465 54.600 56.048 0.029 0.000 1.402 16 H CB 0.525 30.301 29.762 0.023 0.000 1.474 16 H HN 0.218 nan 8.280 nan 0.000 0.596 17 P HA 0.280 nan 4.420 nan 0.000 0.284 17 P C -0.624 176.733 177.300 0.094 0.000 1.292 17 P CA -0.429 62.759 63.100 0.147 0.000 0.800 17 P CB 0.912 32.689 31.700 0.127 0.000 1.188 18 c N -1.423 117.239 118.600 0.103 0.000 2.561 18 c HA 0.577 5.148 4.570 0.000 0.000 0.319 18 c C 0.459 174.642 174.090 0.154 0.000 1.198 18 c CA -0.087 56.295 56.329 0.088 0.000 1.665 18 c CB 0.746 43.277 42.510 0.035 0.000 2.258 18 c HN 0.690 nan 8.230 nan 0.000 0.493 19 H N -0.395 118.684 119.070 0.015 0.000 2.994 19 H HA 0.562 5.124 4.556 0.010 0.000 0.276 19 H C 1.065 176.400 175.328 0.012 0.000 1.575 19 H CA 0.771 56.828 56.048 0.014 0.000 1.583 19 H CB 0.845 30.615 29.762 0.013 0.000 1.735 19 H HN 0.659 nan 8.280 nan 0.000 0.901 20 G N -0.697 107.835 108.800 -0.446 0.000 2.497 20 G HA2 -0.158 3.803 3.960 0.000 0.000 0.210 20 G HA3 -0.158 3.803 3.960 0.000 0.000 0.210 20 G C 0.519 175.362 174.900 -0.095 0.000 1.177 20 G CA 0.074 45.007 45.100 -0.279 0.000 0.822 20 G HN 0.504 nan 8.290 nan 0.000 0.550 21 N N 1.104 119.785 118.700 -0.031 0.000 3.303 21 N HA 0.182 4.923 4.740 0.000 0.000 0.304 21 N C 1.189 176.713 175.510 0.024 0.000 1.302 21 N CA -0.311 52.743 53.050 0.007 0.000 1.213 21 N CB 0.362 38.868 38.487 0.031 0.000 1.481 21 N HN -0.012 nan 8.380 nan 0.000 0.546 22 L N 0.811 122.045 121.223 0.018 0.000 2.044 22 L HA 0.050 4.390 4.340 0.000 0.000 0.205 22 L C 1.958 178.848 176.870 0.034 0.000 1.075 22 L CA 1.336 56.194 54.840 0.030 0.000 0.747 22 L CB -0.332 41.744 42.059 0.027 0.000 0.903 22 L HN 0.418 nan 8.230 nan 0.000 0.435 23 M N -1.130 118.497 119.600 0.045 0.000 2.175 23 M HA -0.147 4.333 4.480 0.000 0.000 0.264 23 M C 2.030 178.356 176.300 0.044 0.000 1.063 23 M CA 1.265 56.600 55.300 0.059 0.000 1.119 23 M CB -1.466 31.190 32.600 0.093 0.000 1.377 23 M HN 0.259 nan 8.290 nan 0.000 0.415 24 N N 0.029 118.752 118.700 0.040 0.000 2.058 24 N HA -0.166 4.575 4.740 0.000 0.000 0.191 24 N C 1.706 177.228 175.510 0.021 0.000 1.037 24 N CA 1.147 54.217 53.050 0.033 0.000 0.848 24 N CB -0.166 38.341 38.487 0.032 0.000 1.021 24 N HN 0.251 nan 8.380 nan 0.000 0.422 25 Q N 0.364 120.177 119.800 0.022 0.000 2.096 25 Q HA -0.184 4.157 4.340 0.000 0.000 0.208 25 Q C 2.255 178.249 176.000 -0.010 0.000 0.993 25 Q CA 1.341 57.152 55.803 0.014 0.000 0.862 25 Q CB -0.603 28.152 28.738 0.028 0.000 0.915 25 Q HN 0.652 nan 8.270 nan 0.000 0.416 26 I N -1.617 118.935 120.570 -0.029 0.000 2.439 26 I HA -0.140 4.030 4.170 0.000 0.000 0.251 26 I C 2.134 178.185 176.117 -0.111 0.000 1.139 26 I CA 1.488 62.735 61.300 -0.089 0.000 1.438 26 I CB -0.168 37.741 38.000 -0.152 0.000 1.085 26 I HN -0.075 nan 8.210 nan 0.000 0.427 27 K N 0.713 121.078 120.400 -0.058 0.000 2.097 27 K HA -0.116 4.205 4.320 0.000 0.000 0.205 27 K C 1.863 178.457 176.600 -0.010 0.000 1.050 27 K CA 1.405 57.680 56.287 -0.020 0.000 0.938 27 K CB -0.122 32.401 32.500 0.039 0.000 0.718 27 K HN 0.392 nan 8.250 nan 0.000 0.442 28 N N 1.055 119.751 118.700 -0.006 0.000 2.106 28 N HA -0.149 4.591 4.740 0.000 0.000 0.188 28 N C 1.672 177.176 175.510 -0.010 0.000 1.029 28 N CA 1.247 54.296 53.050 -0.001 0.000 0.848 28 N CB -0.198 38.291 38.487 0.004 0.000 1.007 28 N HN 0.258 nan 8.380 nan 0.000 0.423 29 Q N 0.319 120.107 119.800 -0.021 0.000 2.084 29 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 29 Q C 2.141 178.124 176.000 -0.029 0.000 0.978 29 Q CA 0.826 56.614 55.803 -0.024 0.000 0.844 29 Q CB -0.194 28.524 28.738 -0.034 0.000 0.898 29 Q HN 0.349 nan 8.270 nan 0.000 0.426 30 L N 0.154 121.345 121.223 -0.053 0.000 2.079 30 L HA -0.207 4.134 4.340 0.000 0.000 0.210 30 L C 2.451 179.309 176.870 -0.019 0.000 1.081 30 L CA 0.967 55.777 54.840 -0.049 0.000 0.752 30 L CB -0.506 41.503 42.059 -0.083 0.000 0.896 30 L HN 0.240 nan 8.230 nan 0.000 0.433 31 A N -0.758 122.056 122.820 -0.010 0.000 1.929 31 A HA -0.207 4.113 4.320 0.000 0.000 0.216 31 A C 2.198 179.781 177.584 -0.001 0.000 1.176 31 A CA 1.188 53.224 52.037 -0.002 0.000 0.628 31 A CB -0.319 18.684 19.000 0.005 0.000 0.816 31 A HN 0.441 nan 8.150 nan 0.000 0.444 32 Q N -0.911 118.891 119.800 0.002 0.000 2.050 32 Q HA -0.149 4.192 4.340 0.000 0.000 0.202 32 Q C 1.963 177.975 176.000 0.020 0.000 0.980 32 Q CA 1.296 57.105 55.803 0.009 0.000 0.840 32 Q CB -0.303 28.441 28.738 0.009 0.000 0.898 32 Q HN 0.472 nan 8.270 nan 0.000 0.424 33 L N 1.479 122.719 121.223 0.029 0.000 2.012 33 L HA -0.226 4.114 4.340 0.000 0.000 0.210 33 L C 2.026 178.909 176.870 0.021 0.000 1.073 33 L CA 1.757 56.641 54.840 0.073 0.000 0.748 33 L CB -1.119 41.003 42.059 0.104 0.000 0.891 33 L HN 0.371 nan 8.230 nan 0.000 0.431 34 N N -0.741 117.943 118.700 -0.028 0.000 2.331 34 N HA -0.126 4.615 4.740 0.000 0.000 0.180 34 N C 1.747 177.225 175.510 -0.054 0.000 1.019 34 N CA 0.997 53.999 53.050 -0.080 0.000 0.881 34 N CB 0.075 38.522 38.487 -0.067 0.000 0.972 34 N HN 0.395 nan 8.380 nan 0.000 0.435 35 G N -0.243 108.544 108.800 -0.020 0.000 2.511 35 G HA2 -0.136 3.825 3.960 0.000 0.000 0.217 35 G HA3 -0.136 3.825 3.960 0.000 0.000 0.217 35 G C 1.352 176.253 174.900 0.002 0.000 1.133 35 G CA 0.908 46.002 45.100 -0.009 0.000 0.792 35 G HN 0.484 nan 8.290 nan 0.000 0.539 36 S N -0.652 115.057 115.700 0.015 0.000 2.539 36 S HA 0.562 5.033 4.470 0.000 0.000 0.221 36 S C 2.106 176.743 174.600 0.061 0.000 0.987 36 S CA 0.775 58.998 58.200 0.038 0.000 0.929 36 S CB 0.710 63.939 63.200 0.050 0.000 0.832 36 S HN 0.363 nan 8.310 nan 0.000 0.492 37 A N 3.035 125.868 122.820 0.022 0.000 1.897 37 A HA -0.032 4.288 4.320 0.000 0.000 0.215 37 A C 2.087 179.708 177.584 0.062 0.000 1.181 37 A CA 1.643 53.691 52.037 0.018 0.000 0.620 37 A CB -1.104 17.719 19.000 -0.295 0.000 0.821 37 A HN 0.544 nan 8.150 nan 0.000 0.443 38 N N 0.350 119.065 118.700 0.025 0.000 2.120 38 N HA -0.103 4.637 4.740 0.000 0.000 0.188 38 N C 1.727 177.334 175.510 0.162 0.000 1.024 38 N CA 1.841 54.950 53.050 0.098 0.000 0.852 38 N CB -0.355 38.162 38.487 0.049 0.000 1.003 38 N HN 0.365 nan 8.380 nan 0.000 0.424 39 A N 0.082 122.958 122.820 0.094 0.000 1.933 39 A HA -0.095 4.225 4.320 0.000 0.000 0.218 39 A C 2.111 179.739 177.584 0.074 0.000 1.175 39 A CA 1.186 53.262 52.037 0.065 0.000 0.628 39 A CB -0.764 18.259 19.000 0.038 0.000 0.814 39 A HN 0.391 nan 8.150 nan 0.000 0.444 40 L N -1.572 119.725 121.223 0.122 0.000 2.056 40 L HA -0.036 4.304 4.340 0.000 0.000 0.207 40 L C 2.139 179.123 176.870 0.189 0.000 1.078 40 L CA 2.133 57.057 54.840 0.141 0.000 0.749 40 L CB -0.853 41.315 42.059 0.182 0.000 0.901 40 L HN 0.417 nan 8.230 nan 0.000 0.433 41 F N 0.176 120.174 119.950 0.080 0.000 2.095 41 F HA -0.220 4.307 4.527 0.001 0.000 0.298 41 F C 2.200 178.034 175.800 0.057 0.000 1.104 41 F CA 2.015 60.088 58.000 0.121 0.000 1.232 41 F CB -0.364 38.718 39.000 0.138 0.000 0.987 41 F HN 0.083 nan 8.300 nan 0.000 0.475 42 I N -0.684 119.819 120.570 -0.112 0.000 2.226 42 I HA -0.308 3.862 4.170 0.000 0.000 0.245 42 I C 2.746 178.496 176.117 -0.612 0.000 1.100 42 I CA 1.488 62.389 61.300 -0.664 0.000 1.374 42 I CB -0.763 37.064 38.000 -0.288 0.000 1.057 42 I HN 0.223 nan 8.210 nan 0.000 0.413 43 S N -0.057 115.490 115.700 -0.255 0.000 2.370 43 S HA -0.280 4.190 4.470 0.000 0.000 0.226 43 S C 2.126 176.617 174.600 -0.182 0.000 1.033 43 S CA 1.559 59.651 58.200 -0.180 0.000 1.011 43 S CB -0.389 62.771 63.200 -0.066 0.000 0.852 43 S HN 0.498 nan 8.310 nan 0.000 0.457 44 Y N 1.460 121.612 120.300 -0.246 0.000 2.133 44 Y HA -0.185 4.366 4.550 0.001 0.000 0.287 44 Y C 2.228 177.978 175.900 -0.250 0.000 1.134 44 Y CA 2.152 60.125 58.100 -0.212 0.000 1.133 44 Y CB -0.899 37.475 38.460 -0.143 0.000 0.987 44 Y HN 0.592 nan 8.280 nan 0.000 0.502 45 Y N -1.536 118.630 120.300 -0.224 0.000 2.293 45 Y HA -0.023 4.528 4.550 0.000 0.000 0.291 45 Y C 2.174 177.942 175.900 -0.218 0.000 1.137 45 Y CA 1.310 59.240 58.100 -0.284 0.000 1.202 45 Y CB -1.677 36.629 38.460 -0.256 0.000 0.990 45 Y HN -0.050 nan 8.280 nan 0.000 0.537 46 T N 1.096 115.513 114.554 -0.229 0.000 2.720 46 T HA -0.194 4.156 4.350 0.000 0.000 0.268 46 T C 2.139 176.763 174.700 -0.127 0.000 1.037 46 T CA 1.938 63.955 62.100 -0.137 0.000 1.144 46 T CB -0.684 68.030 68.868 -0.258 0.000 0.864 46 T HN 0.597 nan 8.240 nan 0.000 0.444 47 A N 0.989 123.674 122.820 -0.225 0.000 2.119 47 A HA -0.020 4.300 4.320 0.000 0.000 0.217 47 A C 2.225 179.655 177.584 -0.257 0.000 1.153 47 A CA 0.679 52.581 52.037 -0.225 0.000 0.692 47 A CB -0.221 18.628 19.000 -0.252 0.000 0.799 47 A HN 0.314 nan 8.150 nan 0.000 0.458 48 Q N -0.481 119.111 119.800 -0.346 0.000 2.378 48 Q HA 0.199 4.539 4.340 0.000 0.000 0.205 48 Q C 1.286 177.266 176.000 -0.033 0.000 0.954 48 Q CA 0.684 56.285 55.803 -0.336 0.000 0.901 48 Q CB -0.809 27.440 28.738 -0.814 0.000 0.981 48 Q HN 0.799 nan 8.270 nan 0.000 0.483 49 G N 1.600 110.416 108.800 0.027 0.000 2.804 49 G HA2 -0.240 3.720 3.960 0.000 0.000 0.230 49 G HA3 -0.240 3.720 3.960 0.000 0.000 0.230 49 G C -0.528 174.497 174.900 0.209 0.000 1.386 49 G CA -0.469 44.691 45.100 0.099 0.000 0.875 49 G HN 0.168 nan 8.290 nan 0.000 0.557 50 E N 1.192 121.481 120.200 0.148 0.000 2.481 50 E HA 0.146 4.497 4.350 0.000 0.000 0.263 50 E C -0.915 175.795 176.600 0.183 0.000 0.992 50 E CA -0.242 56.238 56.400 0.133 0.000 0.938 50 E CB 0.706 30.444 29.700 0.064 0.000 0.933 50 E HN 0.386 nan 8.360 nan 0.000 0.453 51 P HA 0.110 nan 4.420 nan 0.000 0.254 51 P C 0.697 177.952 177.300 -0.075 0.000 1.494 51 P CA 0.121 63.212 63.100 -0.014 0.000 0.961 51 P CB 0.003 31.644 31.700 -0.098 0.000 1.493 52 F N 1.768 121.758 119.950 0.067 0.000 2.098 52 F HA 0.048 4.575 4.527 0.001 0.000 0.294 52 F C -0.351 175.415 175.800 -0.056 0.000 1.107 52 F CA 1.349 59.362 58.000 0.022 0.000 1.234 52 F CB -2.032 36.989 39.000 0.034 0.000 1.002 52 F HN 0.069 nan 8.300 nan 0.000 0.472 53 P HA -0.104 nan 4.420 nan 0.000 0.220 53 P C 0.817 178.114 177.300 -0.005 0.000 1.148 53 P CA 1.351 64.497 63.100 0.078 0.000 0.803 53 P CB 0.017 31.835 31.700 0.196 0.000 0.782 54 N N -1.180 117.522 118.700 0.003 0.000 2.398 54 N HA 0.032 4.772 4.740 0.000 0.000 0.188 54 N C 0.407 175.892 175.510 -0.041 0.000 1.122 54 N CA 0.498 53.540 53.050 -0.013 0.000 0.866 54 N CB -0.224 38.261 38.487 -0.004 0.000 0.970 54 N HN 0.118 nan 8.380 nan 0.000 0.462 55 N N 0.042 118.701 118.700 -0.069 0.000 2.451 55 N HA 0.028 4.768 4.740 0.000 0.000 0.271 55 N C 0.986 176.441 175.510 -0.091 0.000 1.410 55 N CA 0.008 53.008 53.050 -0.083 0.000 0.884 55 N CB 1.215 39.634 38.487 -0.113 0.000 1.332 55 N HN -0.086 nan 8.380 nan 0.000 0.498 56 V N 1.544 121.390 119.914 -0.115 0.000 2.515 56 V HA -0.153 3.967 4.120 0.000 0.000 0.250 56 V C 2.160 178.244 176.094 -0.017 0.000 1.058 56 V CA 1.823 64.033 62.300 -0.150 0.000 1.064 56 V CB 0.039 31.614 31.823 -0.412 0.000 0.675 56 V HN 0.327 nan 8.190 nan 0.000 0.461 57 E N 0.056 120.249 120.200 -0.012 0.000 2.285 57 E HA -0.234 4.116 4.350 0.000 0.000 0.194 57 E C 1.993 178.601 176.600 0.014 0.000 0.997 57 E CA 1.196 57.605 56.400 0.015 0.000 0.845 57 E CB -0.152 29.551 29.700 0.005 0.000 0.782 57 E HN 0.654 nan 8.360 nan 0.000 0.491 58 K N 0.869 121.267 120.400 -0.002 0.000 2.063 58 K HA 0.126 4.446 4.320 0.000 0.000 0.204 58 K C 2.325 178.931 176.600 0.010 0.000 1.039 58 K CA 0.392 56.678 56.287 -0.003 0.000 0.957 58 K CB 0.077 32.564 32.500 -0.021 0.000 0.764 58 K HN 0.049 nan 8.250 nan 0.000 0.447 59 L N 0.321 121.538 121.223 -0.011 0.000 2.395 59 L HA -0.063 4.278 4.340 0.000 0.000 0.218 59 L C 1.185 178.143 176.870 0.147 0.000 1.130 59 L CA 0.293 55.137 54.840 0.006 0.000 0.826 59 L CB 0.236 42.161 42.059 -0.224 0.000 0.941 59 L HN 0.308 nan 8.230 nan 0.000 0.451 60 c N -0.068 118.634 118.600 0.169 0.000 2.976 60 c HA 0.530 5.100 4.570 0.000 0.000 0.274 60 c C 1.346 175.554 174.090 0.197 0.000 1.487 60 c CA -1.436 55.051 56.329 0.263 0.000 1.789 60 c CB -1.046 41.703 42.510 0.399 0.000 2.771 60 c HN 0.355 nan 8.230 nan 0.000 0.551 61 A N 2.617 125.499 122.820 0.103 0.000 2.520 61 A HA 0.434 4.754 4.320 0.000 0.000 0.235 61 A C -2.175 175.422 177.584 0.022 0.000 1.065 61 A CA -0.196 51.868 52.037 0.044 0.000 0.764 61 A CB -0.272 18.743 19.000 0.025 0.000 1.002 61 A HN 0.341 nan 8.150 nan 0.000 0.502 62 P HA 0.065 nan 4.420 nan 0.000 0.267 62 P C -0.585 176.691 177.300 -0.039 0.000 1.200 62 P CA -0.001 63.057 63.100 -0.070 0.000 0.772 62 P CB 0.355 31.981 31.700 -0.123 0.000 0.855 63 N N 2.798 121.476 118.700 -0.037 0.000 2.577 63 N HA 0.176 4.916 4.740 0.000 0.000 0.275 63 N C 0.319 175.840 175.510 0.017 0.000 1.091 63 N CA -0.316 52.739 53.050 0.008 0.000 0.843 63 N CB 0.665 39.183 38.487 0.051 0.000 1.295 63 N HN 0.136 nan 8.380 nan 0.000 0.530 64 M N 1.249 120.851 119.600 0.005 0.000 2.595 64 M HA 0.022 4.502 4.480 0.000 0.000 0.248 64 M C 1.331 177.691 176.300 0.100 0.000 1.119 64 M CA 0.475 55.800 55.300 0.041 0.000 1.079 64 M CB -0.945 31.656 32.600 0.002 0.000 1.472 64 M HN 0.376 nan 8.290 nan 0.000 0.501 65 T N 0.600 115.205 114.554 0.085 0.000 2.635 65 T HA -0.194 4.156 4.350 0.000 0.000 0.267 65 T C 1.349 176.101 174.700 0.087 0.000 1.040 65 T CA 1.959 64.106 62.100 0.077 0.000 1.156 65 T CB -0.210 68.702 68.868 0.073 0.000 0.863 65 T HN 0.320 nan 8.240 nan 0.000 0.430 66 D N -0.485 119.988 120.400 0.122 0.000 2.363 66 D HA 0.194 4.834 4.640 0.000 0.000 0.214 66 D C -0.374 175.915 176.300 -0.018 0.000 1.093 66 D CA -0.443 53.611 54.000 0.091 0.000 0.837 66 D CB -0.081 40.823 40.800 0.173 0.000 0.948 66 D HN 0.212 nan 8.370 nan 0.000 0.507 67 F N 1.227 121.109 119.950 -0.113 0.000 2.427 67 F HA 0.363 4.890 4.527 -0.000 0.000 0.352 67 F C -1.846 173.813 175.800 -0.235 0.000 1.100 67 F CA -2.384 55.491 58.000 -0.209 0.000 1.191 67 F CB 0.692 39.658 39.000 -0.057 0.000 1.128 67 F HN -0.124 nan 8.300 nan 0.000 0.533 68 P HA -0.009 nan 4.420 nan 0.000 0.264 68 P C -0.705 176.592 177.300 -0.004 0.000 1.183 68 P CA 0.151 63.044 63.100 -0.344 0.000 0.763 68 P CB 0.564 31.984 31.700 -0.466 0.000 0.807 69 S N 1.817 117.546 115.700 0.048 0.000 2.572 69 S HA 0.289 4.759 4.470 0.000 0.000 0.279 69 S C -0.487 174.233 174.600 0.199 0.000 1.341 69 S CA 0.060 58.321 58.200 0.102 0.000 1.043 69 S CB -0.346 62.916 63.200 0.104 0.000 0.887 69 S HN 0.329 nan 8.310 nan 0.000 0.516 70 F N 4.036 123.974 119.950 -0.019 0.000 2.507 70 F HA 0.373 4.899 4.527 -0.002 0.000 0.328 70 F C -0.469 175.271 175.800 -0.099 0.000 1.136 70 F CA -0.636 57.374 58.000 0.016 0.000 0.930 70 F CB 1.033 40.077 39.000 0.074 0.000 1.166 70 F HN 0.588 nan 8.300 nan 0.000 0.436 71 H N 4.948 123.566 119.070 -0.752 0.000 2.661 71 H HA 0.301 4.857 4.556 -0.000 0.000 0.290 71 H C 0.681 175.465 175.328 -0.908 0.000 1.082 71 H CA 0.099 55.780 56.048 -0.612 0.000 1.234 71 H CB 1.579 31.143 29.762 -0.330 0.000 1.387 71 H HN 0.937 nan 8.280 nan 0.000 0.476 72 G N 2.332 110.745 108.800 -0.645 0.000 2.986 72 G HA2 -0.133 3.827 3.960 0.000 0.000 0.213 72 G HA3 -0.133 3.827 3.960 0.000 0.000 0.213 72 G C 0.923 175.688 174.900 -0.224 0.000 1.156 72 G CA -0.166 44.668 45.100 -0.443 0.000 0.763 72 G HN 0.370 nan 8.290 nan 0.000 0.547 73 N N 0.652 119.254 118.700 -0.162 0.000 2.313 73 N HA 0.233 4.973 4.740 0.000 0.000 0.207 73 N C 1.210 176.654 175.510 -0.110 0.000 1.141 73 N CA 0.191 53.177 53.050 -0.107 0.000 0.830 73 N CB 0.760 39.209 38.487 -0.062 0.000 1.008 73 N HN 0.265 nan 8.380 nan 0.000 0.481 74 G N -0.552 108.157 108.800 -0.152 0.000 2.535 74 G HA2 0.255 4.215 3.960 0.000 0.000 0.282 74 G HA3 0.255 4.215 3.960 0.000 0.000 0.282 74 G C 0.356 175.179 174.900 -0.128 0.000 1.350 74 G CA -0.415 44.600 45.100 -0.141 0.000 1.039 74 G HN 0.218 nan 8.290 nan 0.000 0.509 75 T N -2.772 111.710 114.554 -0.119 0.000 2.748 75 T HA 0.103 4.453 4.350 0.000 0.000 0.304 75 T C 1.273 175.901 174.700 -0.120 0.000 1.041 75 T CA 0.685 62.723 62.100 -0.103 0.000 1.033 75 T CB 1.260 70.069 68.868 -0.099 0.000 0.995 75 T HN 0.700 nan 8.240 nan 0.000 0.536 76 E N 0.406 120.555 120.200 -0.084 0.000 2.072 76 E HA -0.192 4.159 4.350 0.000 0.000 0.191 76 E C 2.131 178.648 176.600 -0.139 0.000 0.985 76 E CA 1.007 57.379 56.400 -0.047 0.000 0.801 76 E CB -0.181 29.567 29.700 0.080 0.000 0.750 76 E HN 0.734 nan 8.360 nan 0.000 0.452 77 K N -0.108 120.042 120.400 -0.418 0.000 2.044 77 K HA -0.179 4.141 4.320 0.000 0.000 0.210 77 K C 2.026 178.450 176.600 -0.294 0.000 1.049 77 K CA 2.058 57.929 56.287 -0.692 0.000 0.927 77 K CB -0.241 31.674 32.500 -0.975 0.000 0.713 77 K HN 0.158 nan 8.250 nan 0.000 0.443 78 T N 1.312 115.737 114.554 -0.215 0.000 2.777 78 T HA -0.065 4.285 4.350 0.000 0.000 0.266 78 T C 1.680 176.335 174.700 -0.076 0.000 1.040 78 T CA 1.196 63.209 62.100 -0.144 0.000 1.141 78 T CB -0.018 68.751 68.868 -0.164 0.000 0.868 78 T HN 0.322 nan 8.240 nan 0.000 0.444 79 K N 0.788 121.146 120.400 -0.070 0.000 2.103 79 K HA 0.001 4.321 4.320 0.000 0.000 0.207 79 K C 2.185 178.993 176.600 0.346 0.000 1.048 79 K CA 1.039 57.350 56.287 0.040 0.000 0.930 79 K CB -0.338 32.104 32.500 -0.097 0.000 0.716 79 K HN 0.335 nan 8.250 nan 0.000 0.444 80 L N 0.414 121.789 121.223 0.255 0.000 2.179 80 L HA -0.110 4.230 4.340 0.000 0.000 0.208 80 L C 2.319 179.325 176.870 0.227 0.000 1.096 80 L CA 0.382 55.396 54.840 0.290 0.000 0.779 80 L CB -0.206 41.976 42.059 0.205 0.000 0.922 80 L HN -0.056 nan 8.230 nan 0.000 0.443 81 V N -0.124 119.864 119.914 0.124 0.000 2.358 81 V HA -0.228 3.892 4.120 0.000 0.000 0.246 81 V C 2.464 178.672 176.094 0.190 0.000 1.047 81 V CA 1.633 63.998 62.300 0.108 0.000 1.035 81 V CB -0.376 31.451 31.823 0.006 0.000 0.658 81 V HN 0.448 nan 8.190 nan 0.000 0.452 82 E N -0.193 120.130 120.200 0.204 0.000 2.106 82 E HA -0.221 4.129 4.350 0.000 0.000 0.192 82 E C 2.154 178.978 176.600 0.374 0.000 0.984 82 E CA 1.214 57.780 56.400 0.276 0.000 0.806 82 E CB -0.286 29.572 29.700 0.262 0.000 0.750 82 E HN 0.460 nan 8.360 nan 0.000 0.458 83 L N 0.366 121.853 121.223 0.440 0.000 2.093 83 L HA -0.173 4.167 4.340 0.000 0.000 0.208 83 L C 2.350 179.310 176.870 0.151 0.000 1.085 83 L CA 1.497 56.514 54.840 0.295 0.000 0.755 83 L CB -0.612 41.621 42.059 0.290 0.000 0.904 83 L HN 0.040 nan 8.230 nan 0.000 0.435 84 Y N 0.236 120.598 120.300 0.103 0.000 2.181 84 Y HA -0.216 4.333 4.550 -0.001 0.000 0.288 84 Y C 2.715 178.646 175.900 0.051 0.000 1.146 84 Y CA 1.809 59.944 58.100 0.058 0.000 1.164 84 Y CB -0.109 38.383 38.460 0.053 0.000 0.982 84 Y HN 0.113 nan 8.280 nan 0.000 0.515 85 R N -0.535 120.100 120.500 0.224 0.000 2.081 85 R HA -0.206 4.135 4.340 0.000 0.000 0.235 85 R C 2.494 178.806 176.300 0.020 0.000 1.131 85 R CA 1.840 58.022 56.100 0.138 0.000 0.960 85 R CB -0.392 29.985 30.300 0.129 0.000 0.856 85 R HN 0.443 nan 8.270 nan 0.000 0.436 86 M N 0.349 119.951 119.600 0.003 0.000 2.099 86 M HA -0.136 4.344 4.480 0.000 0.000 0.262 86 M C 1.865 178.118 176.300 -0.077 0.000 1.067 86 M CA 1.573 56.824 55.300 -0.082 0.000 1.124 86 M CB 0.211 32.789 32.600 -0.035 0.000 1.353 86 M HN -0.003 nan 8.290 nan 0.000 0.410 87 V N 0.555 120.409 119.914 -0.101 0.000 2.719 87 V HA -0.129 3.991 4.120 0.000 0.000 0.252 87 V C 2.588 178.563 176.094 -0.199 0.000 1.065 87 V CA 1.450 63.664 62.300 -0.144 0.000 1.086 87 V CB -1.150 30.577 31.823 -0.160 0.000 0.700 87 V HN 0.602 nan 8.190 nan 0.000 0.467 88 A N -0.481 122.182 122.820 -0.261 0.000 1.877 88 A HA -0.260 4.060 4.320 0.000 0.000 0.216 88 A C 2.141 179.663 177.584 -0.105 0.000 1.186 88 A CA 2.014 53.917 52.037 -0.224 0.000 0.620 88 A CB -0.779 18.091 19.000 -0.216 0.000 0.822 88 A HN 0.608 nan 8.150 nan 0.000 0.443 89 Y N 0.020 120.214 120.300 -0.176 0.000 2.097 89 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 89 Y C 2.046 177.834 175.900 -0.186 0.000 1.152 89 Y CA 1.969 59.965 58.100 -0.173 0.000 1.136 89 Y CB -0.328 38.003 38.460 -0.215 0.000 0.975 89 Y HN 0.205 nan 8.280 nan 0.000 0.498 90 L N -0.210 120.969 121.223 -0.073 0.000 2.012 90 L HA -0.227 4.113 4.340 0.000 0.000 0.210 90 L C 2.883 179.609 176.870 -0.240 0.000 1.073 90 L CA 2.177 56.916 54.840 -0.168 0.000 0.748 90 L CB -1.725 40.247 42.059 -0.145 0.000 0.891 90 L HN 0.411 nan 8.230 nan 0.000 0.431 91 S N -1.019 114.557 115.700 -0.206 0.000 2.356 91 S HA -0.192 4.279 4.470 0.000 0.000 0.223 91 S C 2.147 176.638 174.600 -0.181 0.000 1.032 91 S CA 1.353 59.442 58.200 -0.185 0.000 1.005 91 S CB -0.179 62.924 63.200 -0.162 0.000 0.867 91 S HN 0.469 nan 8.310 nan 0.000 0.449 92 A N 0.720 123.419 122.820 -0.202 0.000 1.877 92 A HA -0.017 4.303 4.320 0.000 0.000 0.216 92 A C 2.452 179.898 177.584 -0.230 0.000 1.186 92 A CA 2.092 54.012 52.037 -0.195 0.000 0.620 92 A CB -1.260 17.620 19.000 -0.201 0.000 0.822 92 A HN 0.575 nan 8.150 nan 0.000 0.443 93 S N -0.266 115.235 115.700 -0.332 0.000 2.353 93 S HA -0.155 4.315 4.470 0.000 0.000 0.222 93 S C 1.807 176.294 174.600 -0.189 0.000 1.035 93 S CA 1.610 59.627 58.200 -0.305 0.000 1.025 93 S CB -0.447 62.507 63.200 -0.410 0.000 0.902 93 S HN 0.356 nan 8.310 nan 0.000 0.440 94 L N 1.609 122.720 121.223 -0.187 0.000 2.079 94 L HA -0.105 4.235 4.340 0.000 0.000 0.210 94 L C 2.565 179.373 176.870 -0.103 0.000 1.081 94 L CA 1.718 56.472 54.840 -0.143 0.000 0.752 94 L CB -1.646 40.312 42.059 -0.169 0.000 0.896 94 L HN 0.289 nan 8.230 nan 0.000 0.433 95 T N -0.975 113.514 114.554 -0.109 0.000 2.720 95 T HA -0.187 4.164 4.350 0.000 0.000 0.268 95 T C 1.725 176.387 174.700 -0.065 0.000 1.037 95 T CA 1.789 63.842 62.100 -0.080 0.000 1.144 95 T CB -0.384 68.434 68.868 -0.082 0.000 0.864 95 T HN 0.465 nan 8.240 nan 0.000 0.444 96 N N 0.436 119.089 118.700 -0.077 0.000 2.142 96 N HA 0.054 4.794 4.740 0.000 0.000 0.186 96 N C 1.851 177.345 175.510 -0.027 0.000 1.023 96 N CA 0.811 53.827 53.050 -0.057 0.000 0.852 96 N CB -0.189 38.251 38.487 -0.079 0.000 0.998 96 N HN 0.292 nan 8.380 nan 0.000 0.424 97 I N 0.809 121.362 120.570 -0.028 0.000 2.163 97 I HA -0.272 3.898 4.170 0.000 0.000 0.243 97 I C 2.080 178.212 176.117 0.024 0.000 1.085 97 I CA 1.124 62.430 61.300 0.011 0.000 1.347 97 I CB -0.539 37.455 38.000 -0.009 0.000 1.044 97 I HN 0.188 nan 8.210 nan 0.000 0.408 98 T N 0.379 114.933 114.554 -0.000 0.000 2.684 98 T HA -0.214 4.136 4.350 0.000 0.000 0.267 98 T C 2.030 176.728 174.700 -0.004 0.000 1.036 98 T CA 1.467 63.567 62.100 0.001 0.000 1.148 98 T CB -0.271 68.587 68.868 -0.017 0.000 0.863 98 T HN 0.299 nan 8.240 nan 0.000 0.436 99 R N 0.642 121.136 120.500 -0.011 0.000 2.081 99 R HA -0.068 4.273 4.340 0.000 0.000 0.235 99 R C 2.385 178.683 176.300 -0.004 0.000 1.131 99 R CA 1.366 57.460 56.100 -0.010 0.000 0.960 99 R CB -0.276 30.015 30.300 -0.015 0.000 0.856 99 R HN 0.266 nan 8.270 nan 0.000 0.436 100 D N 0.111 120.513 120.400 0.004 0.000 2.117 100 D HA -0.140 4.500 4.640 0.000 0.000 0.197 100 D C 1.899 178.202 176.300 0.003 0.000 0.987 100 D CA 1.118 55.124 54.000 0.010 0.000 0.829 100 D CB 0.131 40.946 40.800 0.025 0.000 0.961 100 D HN 0.077 nan 8.370 nan 0.000 0.460 101 Q N 0.252 120.055 119.800 0.005 0.000 2.167 101 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 101 Q C 2.120 178.103 176.000 -0.028 0.000 0.970 101 Q CA 0.610 56.402 55.803 -0.019 0.000 0.855 101 Q CB -0.121 28.614 28.738 -0.006 0.000 0.911 101 Q HN 0.381 nan 8.270 nan 0.000 0.438 102 K N 0.038 120.428 120.400 -0.017 0.000 2.074 102 K HA -0.144 4.176 4.320 0.000 0.000 0.209 102 K C 2.041 178.631 176.600 -0.018 0.000 1.048 102 K CA 1.429 57.705 56.287 -0.018 0.000 0.926 102 K CB 0.103 32.595 32.500 -0.013 0.000 0.713 102 K HN 0.040 nan 8.250 nan 0.000 0.444 103 V N 1.034 120.940 119.914 -0.013 0.000 2.426 103 V HA -0.141 3.979 4.120 0.000 0.000 0.242 103 V C 2.141 178.229 176.094 -0.011 0.000 1.036 103 V CA 1.074 63.369 62.300 -0.009 0.000 1.044 103 V CB -0.207 31.615 31.823 -0.002 0.000 0.688 103 V HN 0.235 nan 8.190 nan 0.000 0.462 104 L N 0.029 121.242 121.223 -0.016 0.000 2.056 104 L HA -0.009 4.331 4.340 0.000 0.000 0.207 104 L C 0.644 177.492 176.870 -0.036 0.000 1.078 104 L CA 1.226 56.054 54.840 -0.021 0.000 0.749 104 L CB -0.232 41.811 42.059 -0.027 0.000 0.901 104 L HN 0.376 nan 8.230 nan 0.000 0.433 105 N N -0.457 118.211 118.700 -0.053 0.000 2.791 105 N HA 0.167 4.907 4.740 0.000 0.000 0.265 105 N C -1.954 173.524 175.510 -0.053 0.000 1.580 105 N CA -0.875 52.136 53.050 -0.066 0.000 0.809 105 N CB 0.948 39.366 38.487 -0.115 0.000 1.178 105 N HN 0.028 nan 8.380 nan 0.000 0.499 106 P HA -0.086 nan 4.420 nan 0.000 0.225 106 P C 1.145 178.427 177.300 -0.030 0.000 1.148 106 P CA 1.143 64.226 63.100 -0.029 0.000 0.779 106 P CB 0.114 31.803 31.700 -0.020 0.000 0.780 107 T N -3.840 110.694 114.554 -0.034 0.000 3.107 107 T HA 0.315 4.665 4.350 0.000 0.000 0.249 107 T C 1.103 175.779 174.700 -0.040 0.000 1.096 107 T CA -0.028 62.053 62.100 -0.032 0.000 1.012 107 T CB -0.537 68.314 68.868 -0.029 0.000 0.977 107 T HN 0.027 nan 8.240 nan 0.000 0.527 108 A N 1.504 124.293 122.820 -0.052 0.000 3.004 108 A HA 0.607 4.928 4.320 0.000 0.000 0.286 108 A C 1.386 178.941 177.584 -0.048 0.000 1.632 108 A CA -0.515 51.485 52.037 -0.062 0.000 1.339 108 A CB -0.474 18.470 19.000 -0.093 0.000 1.136 108 A HN 0.302 nan 8.150 nan 0.000 0.577 109 V N 1.879 121.770 119.914 -0.038 0.000 2.323 109 V HA -0.194 3.926 4.120 0.000 0.000 0.244 109 V C 2.872 178.949 176.094 -0.028 0.000 1.041 109 V CA 2.570 64.853 62.300 -0.029 0.000 1.025 109 V CB -0.534 31.275 31.823 -0.024 0.000 0.656 109 V HN 0.977 nan 8.190 nan 0.000 0.451 110 S N 0.424 116.104 115.700 -0.032 0.000 2.419 110 S HA -0.176 4.295 4.470 0.000 0.000 0.233 110 S C 1.948 176.532 174.600 -0.027 0.000 1.016 110 S CA 1.602 59.785 58.200 -0.029 0.000 0.974 110 S CB -0.532 62.648 63.200 -0.033 0.000 0.786 110 S HN 0.403 nan 8.310 nan 0.000 0.492 111 L N 1.420 122.621 121.223 -0.036 0.000 2.056 111 L HA 0.006 4.346 4.340 0.000 0.000 0.207 111 L C 2.669 179.535 176.870 -0.006 0.000 1.078 111 L CA 1.752 56.578 54.840 -0.023 0.000 0.749 111 L CB -0.894 41.135 42.059 -0.049 0.000 0.901 111 L HN 0.195 nan 8.230 nan 0.000 0.433 112 Q N -0.595 119.195 119.800 -0.015 0.000 2.050 112 Q HA -0.146 4.195 4.340 0.000 0.000 0.202 112 Q C 2.370 178.365 176.000 -0.009 0.000 0.980 112 Q CA 1.868 57.665 55.803 -0.011 0.000 0.840 112 Q CB -0.732 27.996 28.738 -0.016 0.000 0.898 112 Q HN 0.470 nan 8.270 nan 0.000 0.424 113 V N 1.586 121.494 119.914 -0.010 0.000 2.252 113 V HA -0.288 3.832 4.120 0.000 0.000 0.249 113 V C 2.280 178.372 176.094 -0.003 0.000 1.056 113 V CA 2.017 64.312 62.300 -0.008 0.000 1.022 113 V CB -0.420 31.398 31.823 -0.010 0.000 0.641 113 V HN 0.364 nan 8.190 nan 0.000 0.445 114 K N -0.885 119.516 120.400 0.002 0.000 2.148 114 K HA -0.107 4.213 4.320 0.000 0.000 0.204 114 K C 2.023 178.633 176.600 0.017 0.000 1.050 114 K CA 0.857 57.152 56.287 0.013 0.000 0.942 114 K CB -0.229 32.283 32.500 0.019 0.000 0.724 114 K HN 0.199 nan 8.250 nan 0.000 0.446 115 L N 1.914 123.144 121.223 0.013 0.000 2.027 115 L HA -0.133 4.208 4.340 0.000 0.000 0.206 115 L C 1.690 178.551 176.870 -0.015 0.000 1.074 115 L CA 1.679 56.521 54.840 0.002 0.000 0.745 115 L CB -0.943 41.120 42.059 0.007 0.000 0.898 115 L HN 0.181 nan 8.230 nan 0.000 0.433 116 N N -0.264 118.428 118.700 -0.013 0.000 2.244 116 N HA -0.103 4.638 4.740 0.000 0.000 0.183 116 N C 1.804 177.304 175.510 -0.017 0.000 1.016 116 N CA 1.308 54.346 53.050 -0.019 0.000 0.866 116 N CB -0.157 38.321 38.487 -0.016 0.000 0.980 116 N HN 0.348 nan 8.380 nan 0.000 0.430 117 A N 0.484 123.299 122.820 -0.009 0.000 1.883 117 A HA -0.140 4.180 4.320 0.000 0.000 0.217 117 A C 2.437 180.018 177.584 -0.005 0.000 1.186 117 A CA 2.034 54.068 52.037 -0.004 0.000 0.624 117 A CB -1.115 17.887 19.000 0.004 0.000 0.822 117 A HN 0.267 nan 8.150 nan 0.000 0.444 118 T N 0.277 114.830 114.554 -0.002 0.000 2.674 118 T HA -0.095 4.255 4.350 0.000 0.000 0.265 118 T C 1.804 176.479 174.700 -0.042 0.000 1.039 118 T CA 1.498 63.595 62.100 -0.005 0.000 1.150 118 T CB -0.468 68.402 68.868 0.003 0.000 0.864 118 T HN 0.415 nan 8.240 nan 0.000 0.427 119 I N 1.386 121.920 120.570 -0.060 0.000 2.145 119 I HA -0.270 3.900 4.170 0.000 0.000 0.244 119 I C 2.377 178.461 176.117 -0.055 0.000 1.075 119 I CA 1.404 62.661 61.300 -0.072 0.000 1.332 119 I CB -0.450 37.510 38.000 -0.067 0.000 1.033 119 I HN 0.174 nan 8.210 nan 0.000 0.410 120 D N 0.170 120.548 120.400 -0.037 0.000 2.123 120 D HA -0.165 4.475 4.640 0.000 0.000 0.196 120 D C 2.209 178.493 176.300 -0.027 0.000 0.992 120 D CA 1.568 55.551 54.000 -0.029 0.000 0.833 120 D CB -0.274 40.514 40.800 -0.020 0.000 0.954 120 D HN 0.336 nan 8.370 nan 0.000 0.455 121 V N -0.444 119.457 119.914 -0.023 0.000 2.871 121 V HA -0.086 4.035 4.120 0.000 0.000 0.256 121 V C 2.012 178.087 176.094 -0.033 0.000 1.082 121 V CA 0.929 63.217 62.300 -0.020 0.000 1.105 121 V CB -0.264 31.555 31.823 -0.006 0.000 0.713 121 V HN 0.085 nan 8.190 nan 0.000 0.473 122 M N -0.294 119.277 119.600 -0.048 0.000 2.175 122 M HA -0.075 4.405 4.480 0.000 0.000 0.264 122 M C 2.441 178.691 176.300 -0.083 0.000 1.063 122 M CA 1.936 57.191 55.300 -0.074 0.000 1.119 122 M CB -0.214 32.324 32.600 -0.103 0.000 1.377 122 M HN 0.280 nan 8.290 nan 0.000 0.415 123 R N -0.509 119.952 120.500 -0.065 0.000 2.115 123 R HA -0.032 4.308 4.340 0.000 0.000 0.226 123 R C 2.331 178.613 176.300 -0.030 0.000 1.100 123 R CA 1.211 57.280 56.100 -0.052 0.000 0.980 123 R CB -0.592 29.684 30.300 -0.039 0.000 0.875 123 R HN 0.453 nan 8.270 nan 0.000 0.445 124 G N 1.320 110.105 108.800 -0.025 0.000 2.418 124 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 124 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 124 G C 1.318 176.212 174.900 -0.010 0.000 1.158 124 G CA 0.322 45.415 45.100 -0.012 0.000 0.771 124 G HN 0.157 nan 8.290 nan 0.000 0.545 125 L N 0.495 121.700 121.223 -0.029 0.000 2.056 125 L HA 0.119 4.460 4.340 0.000 0.000 0.207 125 L C 2.721 179.578 176.870 -0.022 0.000 1.078 125 L CA 1.309 56.125 54.840 -0.039 0.000 0.749 125 L CB -0.465 41.555 42.059 -0.066 0.000 0.901 125 L HN 0.203 nan 8.230 nan 0.000 0.433 126 L N -1.379 119.813 121.223 -0.052 0.000 2.012 126 L HA -0.236 4.104 4.340 0.000 0.000 0.210 126 L C 2.579 179.542 176.870 0.155 0.000 1.073 126 L CA 1.477 56.300 54.840 -0.028 0.000 0.748 126 L CB -0.836 41.123 42.059 -0.166 0.000 0.891 126 L HN 0.235 nan 8.230 nan 0.000 0.431 127 S N -0.074 115.677 115.700 0.085 0.000 2.359 127 S HA -0.177 4.293 4.470 0.000 0.000 0.224 127 S C 1.766 176.414 174.600 0.080 0.000 1.035 127 S CA 1.553 59.803 58.200 0.084 0.000 1.018 127 S CB -0.279 62.948 63.200 0.046 0.000 0.876 127 S HN 0.445 nan 8.310 nan 0.000 0.448 128 N N 0.854 119.591 118.700 0.062 0.000 2.188 128 N HA -0.024 4.717 4.740 0.000 0.000 0.184 128 N C 1.703 177.257 175.510 0.074 0.000 1.018 128 N CA 0.842 53.925 53.050 0.055 0.000 0.858 128 N CB -0.612 37.894 38.487 0.033 0.000 0.989 128 N HN 0.207 nan 8.380 nan 0.000 0.426 129 V N 1.711 121.690 119.914 0.109 0.000 2.358 129 V HA -0.110 4.010 4.120 0.000 0.000 0.246 129 V C 2.436 178.619 176.094 0.147 0.000 1.047 129 V CA 0.917 63.309 62.300 0.154 0.000 1.035 129 V CB -0.399 31.560 31.823 0.226 0.000 0.658 129 V HN 0.291 nan 8.190 nan 0.000 0.452 130 L N -0.669 120.643 121.223 0.149 0.000 2.017 130 L HA -0.255 4.085 4.340 0.000 0.000 0.208 130 L C 2.609 179.471 176.870 -0.013 0.000 1.073 130 L CA 2.114 56.946 54.840 -0.014 0.000 0.745 130 L CB -0.450 41.608 42.059 -0.002 0.000 0.894 130 L HN 0.448 nan 8.230 nan 0.000 0.432 131 c N -0.568 118.038 118.600 0.011 0.000 2.398 131 c HA -0.224 4.346 4.570 0.000 0.000 0.276 131 c C 2.921 177.017 174.090 0.010 0.000 1.222 131 c CA 1.325 57.650 56.329 -0.007 0.000 1.746 131 c CB -0.931 41.585 42.510 0.011 0.000 2.039 131 c HN 0.513 nan 8.230 nan 0.000 0.470 132 R N 0.134 120.662 120.500 0.046 0.000 2.090 132 R HA -0.015 4.325 4.340 0.000 0.000 0.228 132 R C 1.860 178.231 176.300 0.118 0.000 1.110 132 R CA 1.393 57.536 56.100 0.071 0.000 0.973 132 R CB -0.653 29.716 30.300 0.115 0.000 0.869 132 R HN 0.293 nan 8.270 nan 0.000 0.440 133 L N -0.198 121.103 121.223 0.131 0.000 2.093 133 L HA -0.111 4.229 4.340 0.000 0.000 0.208 133 L C 2.027 178.956 176.870 0.098 0.000 1.085 133 L CA 1.343 56.285 54.840 0.171 0.000 0.755 133 L CB -0.749 41.336 42.059 0.044 0.000 0.904 133 L HN 0.354 nan 8.230 nan 0.000 0.435 134 c N -1.096 117.514 118.600 0.017 0.000 2.505 134 c HA -0.028 4.542 4.570 0.000 0.000 0.279 134 c C 2.454 176.534 174.090 -0.017 0.000 1.316 134 c CA 0.517 56.839 56.329 -0.012 0.000 1.720 134 c CB -1.020 41.460 42.510 -0.050 0.000 2.050 134 c HN 0.596 nan 8.230 nan 0.000 0.493 135 N N 0.379 119.060 118.700 -0.032 0.000 2.207 135 N HA -0.091 4.649 4.740 0.000 0.000 0.182 135 N C 1.973 177.419 175.510 -0.107 0.000 1.020 135 N CA 0.608 53.627 53.050 -0.052 0.000 0.858 135 N CB -0.022 38.438 38.487 -0.046 0.000 0.991 135 N HN 0.336 nan 8.380 nan 0.000 0.427 136 K N 0.269 120.558 120.400 -0.185 0.000 2.098 136 K HA 0.008 4.328 4.320 0.000 0.000 0.203 136 K C 0.675 176.969 176.600 -0.509 0.000 1.051 136 K CA 1.134 57.166 56.287 -0.424 0.000 0.957 136 K CB 0.147 32.239 32.500 -0.681 0.000 0.738 136 K HN 0.244 nan 8.250 nan 0.000 0.447 137 Y N 0.113 120.405 120.300 -0.013 0.000 2.444 137 Y HA 0.292 4.844 4.550 0.003 0.000 0.249 137 Y C 0.017 175.899 175.900 -0.030 0.000 1.134 137 Y CA -0.297 57.791 58.100 -0.019 0.000 1.261 137 Y CB 0.475 38.924 38.460 -0.018 0.000 1.143 137 Y HN -0.027 nan 8.280 nan 0.000 0.523 138 R N -0.223 120.312 120.500 0.058 0.000 3.264 138 R HA -0.177 4.163 4.340 0.000 0.000 0.251 138 R C 0.864 177.175 176.300 0.018 0.000 0.971 138 R CA 0.475 56.589 56.100 0.023 0.000 0.658 138 R CB -1.774 28.533 30.300 0.012 0.000 1.095 138 R HN 0.236 nan 8.270 nan 0.000 0.443 139 V N -0.826 119.096 119.914 0.013 0.000 3.041 139 V HA -0.058 4.063 4.120 0.000 0.000 0.260 139 V C 2.035 178.072 176.094 -0.095 0.000 1.105 139 V CA 2.336 64.613 62.300 -0.038 0.000 1.125 139 V CB 0.135 31.933 31.823 -0.041 0.000 0.730 139 V HN 0.897 nan 8.190 nan 0.000 0.479 140 G N 0.502 109.276 108.800 -0.042 0.000 3.548 140 G HA2 -0.337 3.623 3.960 0.000 0.000 0.224 140 G HA3 -0.337 3.623 3.960 0.000 0.000 0.224 140 G C 0.272 175.215 174.900 0.072 0.000 1.351 140 G CA 1.022 46.122 45.100 0.000 0.000 0.905 140 G HN 1.367 nan 8.290 nan 0.000 0.561 141 H N -2.836 116.203 119.070 -0.052 0.000 3.060 141 H HA 0.680 5.236 4.556 0.001 0.000 0.330 141 H C -1.214 174.059 175.328 -0.092 0.000 1.305 141 H CA -0.632 55.371 56.048 -0.074 0.000 1.209 141 H CB 1.200 30.936 29.762 -0.043 0.000 1.913 141 H HN 0.617 nan 8.280 nan 0.000 0.534 142 V N 1.946 121.864 119.914 0.006 0.000 2.417 142 V HA 0.233 4.353 4.120 0.000 0.000 0.291 142 V C -0.401 175.762 176.094 0.115 0.000 1.024 142 V CA -0.748 61.526 62.300 -0.043 0.000 0.861 142 V CB 1.519 33.194 31.823 -0.246 0.000 0.985 142 V HN 0.798 nan 8.190 nan 0.000 0.436 143 D N 3.692 124.166 120.400 0.123 0.000 2.317 143 D HA 0.310 4.950 4.640 0.000 0.000 0.252 143 D C 0.000 176.372 176.300 0.119 0.000 1.174 143 D CA 0.166 54.245 54.000 0.132 0.000 0.866 143 D CB 1.976 42.843 40.800 0.112 0.000 1.127 143 D HN 0.482 nan 8.370 nan 0.000 0.467 144 V N 1.037 121.027 119.914 0.128 0.000 2.532 144 V HA 0.564 4.684 4.120 0.000 0.000 0.295 144 V C -2.367 173.785 176.094 0.097 0.000 1.041 144 V CA -1.897 60.484 62.300 0.134 0.000 0.926 144 V CB 0.987 32.905 31.823 0.158 0.000 0.992 144 V HN 0.253 nan 8.190 nan 0.000 0.457 145 P HA 0.251 nan 4.420 nan 0.000 0.266 145 P C -2.513 174.858 177.300 0.118 0.000 1.193 145 P CA -0.553 62.595 63.100 0.080 0.000 0.770 145 P CB -0.457 31.259 31.700 0.027 0.000 0.836 146 P HA 0.055 nan 4.420 nan 0.000 0.271 146 P C -0.841 176.529 177.300 0.116 0.000 1.216 146 P CA 0.078 63.223 63.100 0.076 0.000 0.776 146 P CB 0.522 32.251 31.700 0.048 0.000 0.881 147 V N 5.387 125.313 119.914 0.021 0.000 2.394 147 V HA 0.244 4.364 4.120 0.000 0.000 0.282 147 V C -1.464 174.561 176.094 -0.115 0.000 1.031 147 V CA -1.516 60.731 62.300 -0.088 0.000 0.881 147 V CB 0.758 32.431 31.823 -0.250 0.000 0.982 147 V HN 0.652 nan 8.190 nan 0.000 0.451 148 P HA 0.115 nan 4.420 nan 0.000 0.267 148 P C -0.991 176.085 177.300 -0.373 0.000 1.200 148 P CA -0.108 62.846 63.100 -0.243 0.000 0.772 148 P CB 0.786 32.305 31.700 -0.302 0.000 0.855 149 D N 0.274 120.504 120.400 -0.284 0.000 2.427 149 D HA 0.124 4.764 4.640 0.000 0.000 0.226 149 D C 0.156 176.346 176.300 -0.183 0.000 1.076 149 D CA -0.426 53.449 54.000 -0.208 0.000 0.849 149 D CB -0.010 40.735 40.800 -0.092 0.000 1.052 149 D HN 0.327 nan 8.370 nan 0.000 0.515 150 H N 1.075 120.144 119.070 -0.001 0.000 2.526 150 H HA 0.061 4.618 4.556 0.000 0.000 0.274 150 H C 1.865 177.200 175.328 0.012 0.000 0.999 150 H CA 0.364 56.418 56.048 0.010 0.000 1.157 150 H CB 0.678 30.446 29.762 0.010 0.000 1.407 150 H HN 0.389 nan 8.280 nan 0.000 0.568 151 S N 0.420 116.174 115.700 0.089 0.000 2.447 151 S HA -0.175 4.295 4.470 0.000 0.000 0.233 151 S C 1.583 176.218 174.600 0.059 0.000 1.006 151 S CA 1.221 59.458 58.200 0.061 0.000 0.957 151 S CB -0.009 63.207 63.200 0.027 0.000 0.773 151 S HN 0.587 nan 8.310 nan 0.000 0.507 152 D N 0.730 121.168 120.400 0.064 0.000 2.340 152 D HA 0.083 4.724 4.640 0.000 0.000 0.220 152 D C 0.270 176.608 176.300 0.063 0.000 1.039 152 D CA 0.015 54.048 54.000 0.055 0.000 0.866 152 D CB -0.012 40.816 40.800 0.047 0.000 0.913 152 D HN 0.390 nan 8.370 nan 0.000 0.523 153 K N 0.817 121.264 120.400 0.078 0.000 2.090 153 K HA 0.148 4.468 4.320 0.000 0.000 0.250 153 K C 0.548 177.186 176.600 0.063 0.000 1.004 153 K CA -0.693 55.634 56.287 0.066 0.000 0.919 153 K CB 1.412 33.943 32.500 0.052 0.000 1.045 153 K HN -0.069 nan 8.250 nan 0.000 0.471 154 E N 0.778 121.018 120.200 0.067 0.000 2.413 154 E HA -0.070 4.280 4.350 0.000 0.000 0.263 154 E C 0.744 177.402 176.600 0.096 0.000 1.015 154 E CA 0.079 56.530 56.400 0.085 0.000 0.916 154 E CB 1.127 30.889 29.700 0.103 0.000 0.947 154 E HN 0.726 nan 8.360 nan 0.000 0.440 155 A N 5.166 128.047 122.820 0.101 0.000 1.927 155 A HA -0.259 4.061 4.320 0.000 0.000 0.220 155 A C 1.814 179.471 177.584 0.121 0.000 1.185 155 A CA 1.764 53.860 52.037 0.099 0.000 0.639 155 A CB -0.618 18.440 19.000 0.097 0.000 0.820 155 A HN 0.783 nan 8.150 nan 0.000 0.451 156 F N 0.307 120.302 119.950 0.076 0.000 2.186 156 F HA -0.157 4.371 4.527 0.001 0.000 0.299 156 F C 2.452 178.331 175.800 0.132 0.000 1.090 156 F CA 1.945 60.018 58.000 0.121 0.000 1.307 156 F CB -0.190 38.864 39.000 0.090 0.000 1.019 156 F HN 0.194 nan 8.300 nan 0.000 0.489 157 Q N 0.683 120.501 119.800 0.030 0.000 2.096 157 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 157 Q C 2.378 178.318 176.000 -0.101 0.000 0.982 157 Q CA 1.759 57.535 55.803 -0.045 0.000 0.850 157 Q CB -0.517 28.234 28.738 0.022 0.000 0.901 157 Q HN 0.495 nan 8.270 nan 0.000 0.422 158 R N 0.499 120.971 120.500 -0.047 0.000 2.075 158 R HA -0.059 4.281 4.340 0.000 0.000 0.232 158 R C 2.323 178.615 176.300 -0.014 0.000 1.126 158 R CA 1.000 57.087 56.100 -0.023 0.000 0.963 158 R CB -0.158 30.160 30.300 0.030 0.000 0.858 158 R HN 0.220 nan 8.270 nan 0.000 0.435 159 K N 1.005 121.377 120.400 -0.047 0.000 2.063 159 K HA -0.196 4.125 4.320 0.000 0.000 0.208 159 K C 2.150 178.748 176.600 -0.004 0.000 1.048 159 K CA 1.438 57.686 56.287 -0.065 0.000 0.928 159 K CB -0.121 32.262 32.500 -0.196 0.000 0.713 159 K HN 0.079 nan 8.250 nan 0.000 0.442 160 K N 1.352 121.722 120.400 -0.051 0.000 2.057 160 K HA -0.118 4.202 4.320 0.000 0.000 0.207 160 K C 2.072 178.704 176.600 0.054 0.000 1.049 160 K CA 1.048 57.373 56.287 0.064 0.000 0.931 160 K CB -0.044 32.347 32.500 -0.181 0.000 0.714 160 K HN 0.035 nan 8.250 nan 0.000 0.440 161 L N 0.154 121.362 121.223 -0.024 0.000 2.046 161 L HA -0.099 4.241 4.340 0.000 0.000 0.208 161 L C 2.600 179.468 176.870 -0.002 0.000 1.077 161 L CA 1.401 56.222 54.840 -0.031 0.000 0.747 161 L CB -0.726 41.244 42.059 -0.148 0.000 0.896 161 L HN 0.434 nan 8.230 nan 0.000 0.432 162 G N -1.219 107.569 108.800 -0.020 0.000 2.442 162 G HA2 -0.294 3.667 3.960 0.000 0.000 0.219 162 G HA3 -0.294 3.667 3.960 0.000 0.000 0.219 162 G C 1.736 176.416 174.900 -0.366 0.000 1.141 162 G CA 0.899 45.900 45.100 -0.166 0.000 0.763 162 G HN 0.431 nan 8.290 nan 0.000 0.554 163 c N 0.016 118.522 118.600 -0.155 0.000 2.457 163 c HA 0.036 4.606 4.570 0.000 0.000 0.278 163 c C 2.968 177.142 174.090 0.139 0.000 1.309 163 c CA 1.101 57.426 56.329 -0.006 0.000 1.735 163 c CB -0.759 41.940 42.510 0.314 0.000 1.992 163 c HN 0.528 nan 8.230 nan 0.000 0.493 164 Q N -0.200 119.666 119.800 0.110 0.000 2.050 164 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 164 Q C 2.164 178.216 176.000 0.088 0.000 0.980 164 Q CA 1.442 57.307 55.803 0.103 0.000 0.840 164 Q CB -0.478 28.307 28.738 0.078 0.000 0.898 164 Q HN 0.622 nan 8.270 nan 0.000 0.424 165 L N 1.025 122.299 121.223 0.085 0.000 1.990 165 L HA -0.226 4.114 4.340 0.000 0.000 0.213 165 L C 2.154 179.112 176.870 0.147 0.000 1.072 165 L CA 1.686 56.610 54.840 0.140 0.000 0.755 165 L CB -0.497 41.626 42.059 0.105 0.000 0.889 165 L HN 0.181 nan 8.230 nan 0.000 0.432 166 L N -1.125 120.156 121.223 0.096 0.000 2.141 166 L HA -0.112 4.228 4.340 0.000 0.000 0.209 166 L C 2.463 179.454 176.870 0.202 0.000 1.094 166 L CA 1.046 56.018 54.840 0.220 0.000 0.763 166 L CB -1.286 40.887 42.059 0.190 0.000 0.908 166 L HN 0.487 nan 8.230 nan 0.000 0.437 167 G N -0.763 108.124 108.800 0.146 0.000 2.422 167 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 167 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 167 G C 1.576 176.361 174.900 -0.191 0.000 1.140 167 G CA 1.083 46.089 45.100 -0.156 0.000 0.775 167 G HN 0.278 nan 8.290 nan 0.000 0.545 168 T N -0.050 114.432 114.554 -0.120 0.000 2.770 168 T HA -0.112 4.238 4.350 0.000 0.000 0.263 168 T C 1.979 176.498 174.700 -0.302 0.000 1.039 168 T CA 1.126 63.050 62.100 -0.292 0.000 1.142 168 T CB -0.370 68.240 68.868 -0.429 0.000 0.868 168 T HN 0.324 nan 8.240 nan 0.000 0.435 169 Y N 3.106 123.292 120.300 -0.191 0.000 2.128 169 Y HA -0.213 4.336 4.550 -0.001 0.000 0.284 169 Y C 2.417 178.269 175.900 -0.081 0.000 1.154 169 Y CA 1.821 59.902 58.100 -0.032 0.000 1.149 169 Y CB -0.404 38.114 38.460 0.097 0.000 0.976 169 Y HN 0.159 nan 8.280 nan 0.000 0.505 170 K N -0.029 120.139 120.400 -0.386 0.000 2.147 170 K HA -0.252 4.068 4.320 0.000 0.000 0.205 170 K C 2.189 178.576 176.600 -0.355 0.000 1.049 170 K CA 1.923 57.931 56.287 -0.464 0.000 0.936 170 K CB -0.348 31.928 32.500 -0.373 0.000 0.722 170 K HN 0.549 nan 8.250 nan 0.000 0.446 171 Q N 0.258 119.877 119.800 -0.301 0.000 2.096 171 Q HA -0.045 4.295 4.340 0.000 0.000 0.197 171 Q C 2.079 177.959 176.000 -0.200 0.000 0.964 171 Q CA 1.154 56.817 55.803 -0.233 0.000 0.838 171 Q CB 0.321 28.930 28.738 -0.215 0.000 0.906 171 Q HN 0.216 nan 8.270 nan 0.000 0.444 172 V N 0.730 120.515 119.914 -0.215 0.000 2.548 172 V HA -0.208 3.912 4.120 0.000 0.000 0.249 172 V C 2.097 178.118 176.094 -0.122 0.000 1.055 172 V CA 0.992 63.209 62.300 -0.139 0.000 1.065 172 V CB -0.320 31.433 31.823 -0.117 0.000 0.681 172 V HN 0.350 nan 8.190 nan 0.000 0.462 173 I N 0.650 121.105 120.570 -0.192 0.000 2.454 173 I HA -0.169 4.001 4.170 0.000 0.000 0.254 173 I C 2.441 178.470 176.117 -0.146 0.000 1.156 173 I CA 1.376 62.562 61.300 -0.190 0.000 1.433 173 I CB -0.296 37.490 38.000 -0.357 0.000 1.082 173 I HN 0.260 nan 8.210 nan 0.000 0.432 174 S N -0.523 115.090 115.700 -0.145 0.000 2.368 174 S HA -0.140 4.331 4.470 0.000 0.000 0.225 174 S C 2.109 176.680 174.600 -0.049 0.000 1.030 174 S CA 1.460 59.606 58.200 -0.091 0.000 0.999 174 S CB -0.653 62.491 63.200 -0.093 0.000 0.844 174 S HN 0.347 nan 8.310 nan 0.000 0.459 175 V N 1.666 121.552 119.914 -0.047 0.000 2.358 175 V HA -0.117 4.003 4.120 0.000 0.000 0.246 175 V C 2.375 178.487 176.094 0.030 0.000 1.047 175 V CA 1.264 63.566 62.300 0.004 0.000 1.035 175 V CB -0.735 31.099 31.823 0.020 0.000 0.658 175 V HN 0.348 nan 8.190 nan 0.000 0.452 176 V N -0.212 119.662 119.914 -0.066 0.000 2.343 176 V HA -0.218 3.902 4.120 0.000 0.000 0.247 176 V C 2.434 178.581 176.094 0.088 0.000 1.051 176 V CA 1.856 64.062 62.300 -0.156 0.000 1.036 176 V CB -0.429 31.163 31.823 -0.384 0.000 0.654 176 V HN 0.422 nan 8.190 nan 0.000 0.451 177 V N -0.410 119.536 119.914 0.054 0.000 2.469 177 V HA -0.309 3.812 4.120 0.000 0.000 0.251 177 V C 2.298 178.478 176.094 0.142 0.000 1.064 177 V CA 1.888 64.248 62.300 0.099 0.000 1.066 177 V CB -0.733 31.108 31.823 0.029 0.000 0.667 177 V HN 0.616 nan 8.190 nan 0.000 0.461 178 Q N -0.614 119.247 119.800 0.102 0.000 2.472 178 Q HA 0.134 4.474 4.340 0.000 0.000 0.208 178 Q C 1.944 177.992 176.000 0.081 0.000 0.958 178 Q CA 0.867 56.719 55.803 0.082 0.000 0.932 178 Q CB -0.064 28.704 28.738 0.050 0.000 1.007 178 Q HN 0.663 nan 8.270 nan 0.000 0.508 179 A N -0.524 122.363 122.820 0.112 0.000 2.308 179 A HA 0.238 4.558 4.320 0.000 0.000 0.217 179 A C 0.064 177.481 177.584 -0.279 0.000 1.216 179 A CA 0.074 52.087 52.037 -0.040 0.000 0.864 179 A CB 0.328 19.363 19.000 0.058 0.000 0.902 179 A HN 0.132 nan 8.150 nan 0.000 0.499 180 F N 0.000 120.008 119.950 0.097 0.000 2.286 180 F HA 0.000 4.524 4.527 -0.006 0.000 0.279 180 F CA 0.000 58.050 58.000 0.083 0.000 1.383 180 F CB 0.000 39.049 39.000 0.081 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574