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 2qam_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK 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 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.085 52.037 0.080 0.000 0.836 1 A CB 0.000 19.088 19.000 0.148 0.000 0.831 2 K N 0.161 120.601 120.400 0.067 0.000 1.998 2 K HA -0.230 4.090 4.320 0.000 0.000 0.228 2 K C 1.688 178.329 176.600 0.069 0.000 1.053 2 K CA 1.920 58.246 56.287 0.065 0.000 0.988 2 K CB -0.627 31.910 32.500 0.063 0.000 0.735 2 K HN 0.358 nan 8.250 nan 0.000 0.448 3 L N 1.241 122.494 121.223 0.051 0.000 2.141 3 L HA -0.148 4.192 4.340 0.000 0.000 0.209 3 L C 2.584 179.412 176.870 -0.069 0.000 1.094 3 L CA 2.075 56.937 54.840 0.037 0.000 0.763 3 L CB -0.960 41.137 42.059 0.063 0.000 0.908 3 L HN 0.416 nan 8.230 nan 0.000 0.437 4 H N 0.898 119.655 119.070 -0.523 0.000 2.265 4 H HA -0.224 4.332 4.556 0.000 0.000 0.293 4 H C 1.887 177.059 175.328 -0.260 0.000 1.089 4 H CA 2.504 58.004 56.048 -0.914 0.000 1.244 4 H CB -0.118 29.064 29.762 -0.966 0.000 1.355 4 H HN 0.374 nan 8.280 nan 0.000 0.485 5 D N -0.589 119.688 120.400 -0.204 0.000 2.116 5 D HA -0.232 4.408 4.640 0.000 0.000 0.193 5 D C 2.092 178.380 176.300 -0.020 0.000 0.998 5 D CA 1.593 55.500 54.000 -0.155 0.000 0.836 5 D CB -0.951 39.827 40.800 -0.038 0.000 0.951 5 D HN 0.463 nan 8.370 nan 0.000 0.449 6 Y N 0.849 121.149 120.300 -0.000 0.000 2.181 6 Y HA -0.362 4.188 4.550 0.000 0.000 0.284 6 Y C 2.271 178.283 175.900 0.187 0.000 1.179 6 Y CA 1.533 59.701 58.100 0.112 0.000 1.179 6 Y CB -0.597 37.989 38.460 0.210 0.000 0.973 6 Y HN 0.016 nan 8.280 nan 0.000 0.519 7 Y N 1.551 122.075 120.300 0.373 0.000 2.044 7 Y HA -0.297 4.253 4.550 0.000 0.000 0.264 7 Y C 2.722 178.667 175.900 0.075 0.000 1.111 7 Y CA 2.568 60.877 58.100 0.348 0.000 1.088 7 Y CB -1.178 37.450 38.460 0.281 0.000 0.981 7 Y HN 0.063 nan 8.280 nan 0.000 0.478 8 K N 0.504 120.638 120.400 -0.443 0.000 2.059 8 K HA -0.241 4.079 4.320 0.000 0.000 0.212 8 K C 1.298 177.707 176.600 -0.318 0.000 1.050 8 K CA 2.353 58.331 56.287 -0.515 0.000 0.927 8 K CB -0.767 31.529 32.500 -0.341 0.000 0.714 8 K HN 0.484 nan 8.250 nan 0.000 0.447 9 D N 0.649 120.913 120.400 -0.227 0.000 1.966 9 D HA -0.142 4.498 4.640 0.000 0.000 0.256 9 D C 1.891 178.045 176.300 -0.243 0.000 0.991 9 D CA 0.742 54.617 54.000 -0.207 0.000 0.928 9 D CB -0.686 39.999 40.800 -0.191 0.000 1.166 9 D HN 0.217 nan 8.370 nan 0.000 0.469 10 E N 0.990 120.967 120.200 -0.371 0.000 2.021 10 E HA -0.124 4.226 4.350 0.000 0.000 0.200 10 E C 1.128 177.592 176.600 -0.225 0.000 1.015 10 E CA 0.707 56.861 56.400 -0.410 0.000 0.824 10 E CB -0.340 28.801 29.700 -0.931 0.000 0.762 10 E HN 0.026 nan 8.360 nan 0.000 0.454 11 V N 0.161 119.992 119.914 -0.138 0.000 3.930 11 V HA -0.109 4.011 4.120 0.000 0.000 0.279 11 V C 2.174 178.194 176.094 -0.124 0.000 1.009 11 V CA 0.543 62.828 62.300 -0.025 0.000 1.018 11 V CB 0.330 32.255 31.823 0.170 0.000 1.220 11 V HN 0.421 nan 8.190 nan 0.000 0.448 12 V N -0.854 119.005 119.914 -0.092 0.000 0.651 12 V HA -0.479 3.641 4.120 0.000 0.000 0.092 12 V C 2.124 178.202 176.094 -0.026 0.000 1.306 12 V CA 3.039 65.264 62.300 -0.125 0.000 3.223 12 V CB -2.042 29.569 31.823 -0.353 0.000 0.459 12 V HN 1.077 nan 8.190 nan 0.000 0.455 13 K N 1.569 121.926 120.400 -0.071 0.000 2.074 13 K HA -0.214 4.106 4.320 0.000 0.000 0.209 13 K C 1.879 178.467 176.600 -0.021 0.000 1.048 13 K CA 2.230 58.493 56.287 -0.041 0.000 0.926 13 K CB -0.404 32.056 32.500 -0.066 0.000 0.713 13 K HN 0.568 nan 8.250 nan 0.000 0.444 14 K N 1.671 122.056 120.400 -0.026 0.000 2.063 14 K HA -0.117 4.203 4.320 0.000 0.000 0.208 14 K C 1.922 178.531 176.600 0.016 0.000 1.048 14 K CA 1.588 57.867 56.287 -0.014 0.000 0.928 14 K CB -0.161 32.332 32.500 -0.012 0.000 0.713 14 K HN 0.374 nan 8.250 nan 0.000 0.442 15 L N 0.061 121.328 121.223 0.073 0.000 2.209 15 L HA -0.009 4.331 4.340 0.000 0.000 0.207 15 L C 2.583 179.496 176.870 0.072 0.000 1.094 15 L CA 0.274 55.209 54.840 0.158 0.000 0.790 15 L CB -0.370 41.864 42.059 0.293 0.000 0.932 15 L HN 0.034 nan 8.230 nan 0.000 0.447 16 M N 0.135 119.780 119.600 0.075 0.000 2.446 16 M HA -0.101 4.379 4.480 0.000 0.000 0.263 16 M C 2.053 178.349 176.300 -0.006 0.000 1.066 16 M CA 1.883 57.219 55.300 0.061 0.000 1.087 16 M CB -0.836 31.802 32.600 0.063 0.000 1.406 16 M HN 0.506 nan 8.290 nan 0.000 0.459 17 T N -4.194 110.342 114.554 -0.030 0.000 2.978 17 T HA 0.078 4.428 4.350 0.000 0.000 0.248 17 T C 1.504 176.145 174.700 -0.098 0.000 1.018 17 T CA 0.018 62.086 62.100 -0.053 0.000 1.026 17 T CB 0.176 69.017 68.868 -0.044 0.000 1.032 17 T HN 0.327 nan 8.240 nan 0.000 0.485 18 E N -0.220 119.908 120.200 -0.121 0.000 2.318 18 E HA 0.136 4.486 4.350 0.000 0.000 0.193 18 E C 0.488 176.832 176.600 -0.426 0.000 0.998 18 E CA 0.431 56.691 56.400 -0.234 0.000 0.859 18 E CB 0.118 29.692 29.700 -0.209 0.000 0.812 18 E HN 0.625 nan 8.360 nan 0.000 0.492 19 F N 0.157 119.916 119.950 -0.318 0.000 2.767 19 F HA 0.180 4.707 4.527 0.000 0.000 0.323 19 F C 0.449 175.939 175.800 -0.516 0.000 1.091 19 F CA -0.089 57.590 58.000 -0.536 0.000 1.192 19 F CB 0.446 38.797 39.000 -1.082 0.000 1.056 19 F HN -0.083 nan 8.300 nan 0.000 0.571 20 N N 0.900 119.500 118.700 -0.167 0.000 2.705 20 N HA -0.291 4.449 4.740 0.000 0.000 0.255 20 N C -1.005 174.514 175.510 0.015 0.000 1.008 20 N CA 0.192 53.204 53.050 -0.063 0.000 0.742 20 N CB -1.448 37.018 38.487 -0.036 0.000 0.906 20 N HN 0.141 nan 8.380 nan 0.000 0.541 21 Y N 0.292 120.653 120.300 0.101 0.000 2.411 21 Y HA 0.149 4.699 4.550 0.000 0.000 0.333 21 Y C 1.945 177.868 175.900 0.040 0.000 1.186 21 Y CA -0.636 57.504 58.100 0.065 0.000 1.381 21 Y CB 0.445 38.935 38.460 0.050 0.000 1.273 21 Y HN 0.240 nan 8.280 nan 0.000 0.546 22 N N 0.387 119.216 118.700 0.215 0.000 2.135 22 N HA -0.109 4.631 4.740 0.000 0.000 0.186 22 N C 0.333 175.894 175.510 0.085 0.000 1.027 22 N CA 0.914 54.032 53.050 0.113 0.000 0.849 22 N CB -0.025 38.511 38.487 0.081 0.000 1.002 22 N HN 0.379 nan 8.380 nan 0.000 0.425 23 S N -0.294 115.450 115.700 0.073 0.000 2.500 23 S HA 0.290 4.760 4.470 0.000 0.000 0.301 23 S C 0.867 175.489 174.600 0.037 0.000 1.092 23 S CA -0.750 57.475 58.200 0.041 0.000 1.030 23 S CB 2.000 65.210 63.200 0.016 0.000 1.031 23 S HN -0.012 nan 8.310 nan 0.000 0.483 24 V N 5.662 125.596 119.914 0.033 0.000 2.453 24 V HA -0.050 4.070 4.120 0.000 0.000 0.252 24 V C 1.453 177.557 176.094 0.016 0.000 1.068 24 V CA 2.037 64.353 62.300 0.026 0.000 1.070 24 V CB -0.517 31.308 31.823 0.004 0.000 0.664 24 V HN 0.892 nan 8.190 nan 0.000 0.461 25 M N 0.899 120.504 119.600 0.009 0.000 3.700 25 M HA 0.203 4.683 4.480 0.000 0.000 0.190 25 M C 0.745 177.025 176.300 -0.033 0.000 1.422 25 M CA 0.690 55.994 55.300 0.007 0.000 1.646 25 M CB -0.632 31.974 32.600 0.010 0.000 1.154 25 M HN 0.552 nan 8.290 nan 0.000 0.506 26 Q N -0.131 119.624 119.800 -0.075 0.000 2.439 26 Q HA 0.140 4.480 4.340 0.000 0.000 0.193 26 Q C -0.261 175.557 176.000 -0.303 0.000 0.724 26 Q CA 0.685 56.358 55.803 -0.216 0.000 0.919 26 Q CB 0.239 28.789 28.738 -0.314 0.000 1.289 26 Q HN 0.275 nan 8.270 nan 0.000 0.440 27 V N 2.980 122.771 119.914 -0.206 0.000 2.611 27 V HA 0.102 4.222 4.120 0.000 0.000 0.296 27 V C -2.351 173.800 176.094 0.095 0.000 1.006 27 V CA -0.796 61.493 62.300 -0.019 0.000 1.194 27 V CB -0.982 30.961 31.823 0.200 0.000 0.871 27 V HN 0.072 nan 8.190 nan 0.000 0.470 28 P HA 0.089 nan 4.420 nan 0.000 0.259 28 P C -0.211 177.176 177.300 0.146 0.000 1.163 28 P CA 0.678 63.814 63.100 0.060 0.000 0.760 28 P CB 0.308 32.031 31.700 0.038 0.000 0.762 29 R N 1.962 122.501 120.500 0.065 0.000 2.810 29 R HA 0.579 4.919 4.340 0.000 0.000 0.245 29 R C -0.617 175.619 176.300 -0.107 0.000 1.168 29 R CA -1.069 54.981 56.100 -0.082 0.000 1.096 29 R CB 0.148 30.486 30.300 0.064 0.000 1.259 29 R HN 0.104 nan 8.270 nan 0.000 0.518 30 V N 1.508 121.333 119.914 -0.148 0.000 2.389 30 V HA 0.184 4.304 4.120 0.000 0.000 0.264 30 V C -0.172 175.688 176.094 -0.389 0.000 1.049 30 V CA -0.264 61.856 62.300 -0.300 0.000 0.932 30 V CB 0.761 32.265 31.823 -0.533 0.000 1.011 30 V HN 0.559 nan 8.190 nan 0.000 0.475 31 E N 6.932 126.968 120.200 -0.274 0.000 2.261 31 E HA 0.267 4.617 4.350 0.000 0.000 0.239 31 E C 0.041 176.494 176.600 -0.246 0.000 0.991 31 E CA -0.639 55.623 56.400 -0.230 0.000 0.847 31 E CB 0.040 29.669 29.700 -0.119 0.000 1.223 31 E HN 0.606 nan 8.360 nan 0.000 0.446 32 K N 2.416 122.606 120.400 -0.351 0.000 7.249 32 K HA -0.238 4.082 4.320 0.000 0.000 0.614 32 K C -1.085 175.390 176.600 -0.208 0.000 2.577 32 K CA 0.665 56.775 56.287 -0.295 0.000 1.968 32 K CB -0.791 31.584 32.500 -0.208 0.000 1.936 32 K HN 0.374 nan 8.250 nan 0.000 0.285 33 I N 3.561 124.018 120.570 -0.187 0.000 2.713 33 I HA 0.160 4.330 4.170 0.000 0.000 0.300 33 I C 2.021 178.062 176.117 -0.126 0.000 1.009 33 I CA 0.760 62.005 61.300 -0.091 0.000 1.305 33 I CB 1.503 39.501 38.000 -0.002 0.000 1.430 33 I HN 0.898 nan 8.210 nan 0.000 0.546 34 T N 1.832 116.337 114.554 -0.081 0.000 3.085 34 T HA 0.443 4.793 4.350 0.000 0.000 0.241 34 T C 0.619 175.259 174.700 -0.100 0.000 0.988 34 T CA -0.088 61.960 62.100 -0.087 0.000 1.117 34 T CB -0.304 68.538 68.868 -0.044 0.000 0.978 34 T HN 0.346 nan 8.240 nan 0.000 0.454 35 L N 0.946 122.131 121.223 -0.064 0.000 0.649 35 L HA -0.241 4.099 4.340 0.000 0.000 0.356 35 L C 0.682 177.534 176.870 -0.030 0.000 1.024 35 L CA 0.744 55.554 54.840 -0.051 0.000 1.223 35 L CB -1.134 40.845 42.059 -0.133 0.000 0.103 35 L HN 0.669 nan 8.230 nan 0.000 0.101 36 N N -0.900 117.792 118.700 -0.014 0.000 2.572 36 N HA 0.004 4.744 4.740 0.000 0.000 0.336 36 N C 0.167 175.679 175.510 0.002 0.000 0.585 36 N CA 0.400 53.446 53.050 -0.006 0.000 1.330 36 N CB 0.241 38.730 38.487 0.004 0.000 1.836 36 N HN 0.721 nan 8.380 nan 0.000 1.694 37 M N 1.300 120.908 119.600 0.013 0.000 3.044 37 M HA -0.087 4.393 4.480 0.000 0.000 0.177 37 M C -0.570 175.736 176.300 0.010 0.000 1.219 37 M CA 0.675 55.983 55.300 0.014 0.000 0.764 37 M CB -1.455 31.155 32.600 0.018 0.000 1.242 37 M HN 0.467 nan 8.290 nan 0.000 0.731 38 G N 1.974 110.781 108.800 0.011 0.000 2.363 38 G HA2 0.304 4.264 3.960 0.000 0.000 0.285 38 G HA3 0.304 4.264 3.960 0.000 0.000 0.285 38 G C 0.649 175.554 174.900 0.009 0.000 1.084 38 G CA 0.107 45.215 45.100 0.014 0.000 1.216 38 G HN 0.703 nan 8.290 nan 0.000 0.429 39 V N 3.973 123.893 119.914 0.010 0.000 2.720 39 V HA 0.048 4.168 4.120 0.000 0.000 0.256 39 V C 2.386 178.483 176.094 0.005 0.000 1.082 39 V CA 2.632 64.934 62.300 0.003 0.000 1.101 39 V CB -0.983 30.839 31.823 -0.001 0.000 0.693 39 V HN 1.381 nan 8.190 nan 0.000 0.479 40 G N -0.170 108.645 108.800 0.024 0.000 2.665 40 G HA2 -0.460 3.500 3.960 0.000 0.000 0.326 40 G HA3 -0.460 3.500 3.960 0.000 0.000 0.326 40 G C 0.700 175.635 174.900 0.059 0.000 1.231 40 G CA 0.727 45.843 45.100 0.027 0.000 0.992 40 G HN 0.435 nan 8.290 nan 0.000 0.549 41 E N 0.034 120.236 120.200 0.003 0.000 2.840 41 E HA -0.376 3.974 4.350 0.000 0.000 0.222 41 E C 2.445 179.065 176.600 0.033 0.000 0.868 41 E CA 3.651 60.060 56.400 0.015 0.000 1.266 41 E CB -1.380 28.308 29.700 -0.020 0.000 1.318 41 E HN 2.240 nan 8.360 nan 0.000 0.486 42 A N 0.214 123.012 122.820 -0.035 0.000 3.669 42 A HA -0.446 3.874 4.320 0.000 0.000 0.348 42 A C 1.703 179.180 177.584 -0.178 0.000 1.734 42 A CA 3.814 55.780 52.037 -0.118 0.000 0.908 42 A CB -1.982 16.913 19.000 -0.175 0.000 1.468 42 A HN 0.864 nan 8.150 nan 0.000 0.604 43 I N -1.428 118.924 120.570 -0.364 0.000 4.673 43 I HA -0.421 3.749 4.170 0.000 0.000 0.072 43 I C 2.277 178.305 176.117 -0.147 0.000 0.641 43 I CA 4.376 65.482 61.300 -0.324 0.000 0.572 43 I CB -1.275 36.734 38.000 0.016 0.000 0.529 43 I HN 1.889 nan 8.210 nan 0.000 0.179 44 A N -0.915 121.867 122.820 -0.062 0.000 1.825 44 A HA -0.201 4.119 4.320 0.000 0.000 0.214 44 A C 2.160 179.714 177.584 -0.051 0.000 1.206 44 A CA 1.989 54.002 52.037 -0.040 0.000 0.609 44 A CB -1.292 17.699 19.000 -0.015 0.000 0.851 44 A HN 0.802 nan 8.150 nan 0.000 0.445 45 D N -1.288 119.083 120.400 -0.047 0.000 2.088 45 D HA -0.206 4.434 4.640 0.000 0.000 0.191 45 D C 0.612 176.878 176.300 -0.057 0.000 0.992 45 D CA 1.877 55.851 54.000 -0.044 0.000 0.831 45 D CB -0.022 40.756 40.800 -0.036 0.000 0.973 45 D HN 0.343 nan 8.370 nan 0.000 0.447 46 K N -1.437 118.917 120.400 -0.077 0.000 3.658 46 K HA -0.267 4.053 4.320 0.000 0.000 0.372 46 K C 1.642 178.206 176.600 -0.060 0.000 0.598 46 K CA 1.715 57.949 56.287 -0.088 0.000 1.635 46 K CB -1.397 31.049 32.500 -0.091 0.000 1.178 46 K HN 0.149 nan 8.250 nan 0.000 0.470 47 K N 1.827 122.199 120.400 -0.046 0.000 2.097 47 K HA 0.007 4.327 4.320 0.000 0.000 0.205 47 K C 2.078 178.660 176.600 -0.031 0.000 1.050 47 K CA 1.403 57.669 56.287 -0.035 0.000 0.938 47 K CB -0.315 32.168 32.500 -0.028 0.000 0.718 47 K HN 0.567 nan 8.250 nan 0.000 0.442 48 L N -0.790 120.414 121.223 -0.031 0.000 2.450 48 L HA -0.053 4.287 4.340 0.000 0.000 0.224 48 L C 1.770 178.626 176.870 -0.024 0.000 1.149 48 L CA 1.075 55.900 54.840 -0.025 0.000 0.816 48 L CB -0.442 41.602 42.059 -0.025 0.000 0.932 48 L HN 0.101 nan 8.230 nan 0.000 0.449 49 L N 1.433 122.637 121.223 -0.031 0.000 2.121 49 L HA -0.082 4.258 4.340 0.000 0.000 0.200 49 L C 2.332 179.187 176.870 -0.024 0.000 1.077 49 L CA 2.077 56.900 54.840 -0.029 0.000 0.766 49 L CB -0.864 41.171 42.059 -0.040 0.000 0.931 49 L HN 0.488 nan 8.230 nan 0.000 0.452 50 D N -0.486 119.897 120.400 -0.028 0.000 2.182 50 D HA -0.264 4.376 4.640 0.000 0.000 0.201 50 D C 1.509 177.797 176.300 -0.020 0.000 0.986 50 D CA 1.633 55.619 54.000 -0.024 0.000 0.847 50 D CB -0.643 40.142 40.800 -0.025 0.000 0.942 50 D HN 0.569 nan 8.370 nan 0.000 0.467 51 N N 1.287 119.976 118.700 -0.019 0.000 2.106 51 N HA -0.070 4.670 4.740 0.000 0.000 0.188 51 N C 2.144 177.647 175.510 -0.011 0.000 1.029 51 N CA 1.039 54.080 53.050 -0.015 0.000 0.848 51 N CB -0.158 38.320 38.487 -0.014 0.000 1.007 51 N HN 0.170 nan 8.380 nan 0.000 0.423 52 A N 1.395 124.209 122.820 -0.010 0.000 1.972 52 A HA -0.036 4.284 4.320 0.000 0.000 0.219 52 A C 2.309 179.890 177.584 -0.005 0.000 1.169 52 A CA 1.589 53.624 52.037 -0.004 0.000 0.635 52 A CB -0.698 18.299 19.000 -0.005 0.000 0.810 52 A HN 0.364 nan 8.150 nan 0.000 0.446 53 A N 0.171 122.983 122.820 -0.012 0.000 1.834 53 A HA 0.109 4.429 4.320 0.000 0.000 0.216 53 A C 2.582 180.154 177.584 -0.019 0.000 1.203 53 A CA 2.483 54.510 52.037 -0.017 0.000 0.621 53 A CB -1.405 17.583 19.000 -0.020 0.000 0.841 53 A HN 1.183 nan 8.150 nan 0.000 0.446 54 A N -0.267 122.540 122.820 -0.020 0.000 1.917 54 A HA -0.255 4.065 4.320 0.000 0.000 0.219 54 A C 1.715 179.286 177.584 -0.021 0.000 1.182 54 A CA 2.331 54.353 52.037 -0.024 0.000 0.633 54 A CB -1.030 17.955 19.000 -0.025 0.000 0.819 54 A HN 0.521 nan 8.150 nan 0.000 0.448 55 D N -0.914 119.480 120.400 -0.009 0.000 2.265 55 D HA -0.120 4.520 4.640 0.000 0.000 0.208 55 D C 1.643 177.959 176.300 0.027 0.000 0.977 55 D CA 0.671 54.677 54.000 0.010 0.000 0.871 55 D CB 0.013 40.824 40.800 0.019 0.000 0.925 55 D HN 0.319 nan 8.370 nan 0.000 0.485 56 L N -0.066 121.161 121.223 0.008 0.000 2.200 56 L HA 0.222 4.562 4.340 0.000 0.000 0.200 56 L C 2.021 178.873 176.870 -0.030 0.000 1.072 56 L CA 1.001 55.844 54.840 0.005 0.000 0.787 56 L CB -1.058 40.997 42.059 -0.006 0.000 0.957 56 L HN -0.013 nan 8.230 nan 0.000 0.459 57 A N 0.092 122.889 122.820 -0.038 0.000 2.084 57 A HA -0.153 4.167 4.320 0.000 0.000 0.221 57 A C 2.386 179.933 177.584 -0.062 0.000 1.161 57 A CA 1.680 53.687 52.037 -0.051 0.000 0.653 57 A CB -0.603 18.371 19.000 -0.043 0.000 0.802 57 A HN 0.539 nan 8.150 nan 0.000 0.457 58 A N 0.356 123.138 122.820 -0.063 0.000 1.841 58 A HA -0.034 4.286 4.320 0.000 0.000 0.214 58 A C 2.076 179.579 177.584 -0.134 0.000 1.195 58 A CA 1.424 53.405 52.037 -0.093 0.000 0.611 58 A CB -0.636 18.308 19.000 -0.093 0.000 0.835 58 A HN 0.501 nan 8.150 nan 0.000 0.443 59 I N 0.719 121.205 120.570 -0.140 0.000 2.058 59 I HA -0.174 3.996 4.170 0.000 0.000 0.235 59 I C 1.757 177.821 176.117 -0.088 0.000 1.053 59 I CA 1.151 62.337 61.300 -0.189 0.000 1.313 59 I CB -0.817 37.161 38.000 -0.038 0.000 1.039 59 I HN 0.405 nan 8.210 nan 0.000 0.396 60 S N 1.385 117.014 115.700 -0.118 0.000 2.562 60 S HA 0.157 4.627 4.470 0.000 0.000 0.281 60 S C 1.042 175.584 174.600 -0.097 0.000 1.333 60 S CA -0.182 57.918 58.200 -0.167 0.000 1.052 60 S CB 1.257 64.335 63.200 -0.203 0.000 0.884 60 S HN 0.446 nan 8.310 nan 0.000 0.506 61 G N 1.979 110.734 108.800 -0.076 0.000 2.920 61 G HA2 0.116 4.076 3.960 0.000 0.000 0.208 61 G HA3 0.116 4.076 3.960 0.000 0.000 0.208 61 G C 0.807 175.676 174.900 -0.052 0.000 1.159 61 G CA 0.001 45.072 45.100 -0.048 0.000 0.784 61 G HN 0.826 nan 8.290 nan 0.000 0.535 62 Q N -0.132 119.626 119.800 -0.069 0.000 2.926 62 Q HA 0.445 4.785 4.340 0.000 0.000 0.186 62 Q C -0.589 175.377 176.000 -0.057 0.000 1.066 62 Q CA -0.771 54.995 55.803 -0.060 0.000 0.821 62 Q CB 0.516 29.212 28.738 -0.069 0.000 2.959 62 Q HN 0.070 nan 8.270 nan 0.000 0.406 63 K N 0.999 121.368 120.400 -0.052 0.000 2.244 63 K HA 0.468 4.788 4.320 0.000 0.000 0.260 63 K C -2.510 174.061 176.600 -0.048 0.000 0.951 63 K CA -1.862 54.398 56.287 -0.045 0.000 0.826 63 K CB 1.269 33.748 32.500 -0.036 0.000 1.108 63 K HN 0.192 nan 8.250 nan 0.000 0.433 64 P HA -0.039 nan 4.420 nan 0.000 0.265 64 P C -1.133 176.146 177.300 -0.034 0.000 1.193 64 P CA -0.281 62.794 63.100 -0.041 0.000 0.765 64 P CB 0.425 32.105 31.700 -0.034 0.000 0.823 65 L N 5.527 126.730 121.223 -0.033 0.000 2.360 65 L HA 0.365 4.705 4.340 0.000 0.000 0.265 65 L C -0.168 176.692 176.870 -0.017 0.000 1.066 65 L CA -0.568 54.257 54.840 -0.025 0.000 0.929 65 L CB -0.499 41.543 42.059 -0.028 0.000 1.306 65 L HN 0.318 nan 8.230 nan 0.000 0.434 66 I N 4.038 124.600 120.570 -0.014 0.000 2.828 66 I HA 0.002 4.172 4.170 0.000 0.000 0.292 66 I C 0.641 176.759 176.117 0.001 0.000 1.206 66 I CA 0.362 61.658 61.300 -0.007 0.000 1.420 66 I CB 0.461 38.455 38.000 -0.010 0.000 1.368 66 I HN 0.811 nan 8.210 nan 0.000 0.556 67 T N 4.383 118.944 114.554 0.011 0.000 2.810 67 T HA 0.495 4.845 4.350 0.000 0.000 0.277 67 T C 0.095 174.817 174.700 0.037 0.000 0.973 67 T CA -0.621 61.492 62.100 0.020 0.000 0.949 67 T CB 1.850 70.732 68.868 0.024 0.000 1.075 67 T HN 0.590 nan 8.240 nan 0.000 0.537 68 K N -0.376 120.051 120.400 0.045 0.000 1.950 68 K HA 0.833 5.153 4.320 0.000 0.000 0.259 68 K C -0.785 175.865 176.600 0.083 0.000 1.013 68 K CA -0.613 55.714 56.287 0.066 0.000 1.147 68 K CB 0.543 33.072 32.500 0.048 0.000 2.115 68 K HN 0.884 nan 8.250 nan 0.000 0.877 69 A N 0.653 123.520 122.820 0.078 0.000 2.335 69 A HA 0.422 4.742 4.320 0.000 0.000 0.304 69 A C 0.289 177.890 177.584 0.030 0.000 1.118 69 A CA -0.492 51.580 52.037 0.058 0.000 0.757 69 A CB 1.177 20.214 19.000 0.062 0.000 1.188 69 A HN 0.595 nan 8.150 nan 0.000 0.460 70 R N 2.121 122.631 120.500 0.017 0.000 2.056 70 R HA -0.062 4.278 4.340 0.000 0.000 0.227 70 R C 1.818 178.115 176.300 -0.005 0.000 1.149 70 R CA 1.918 58.022 56.100 0.006 0.000 0.937 70 R CB -0.176 30.127 30.300 0.004 0.000 0.835 70 R HN 0.779 nan 8.270 nan 0.000 0.430 71 K N 0.057 120.447 120.400 -0.017 0.000 2.057 71 K HA -0.098 4.222 4.320 0.000 0.000 0.206 71 K C 1.030 177.609 176.600 -0.035 0.000 1.050 71 K CA 1.727 57.995 56.287 -0.032 0.000 0.935 71 K CB -0.086 32.383 32.500 -0.052 0.000 0.715 71 K HN 0.255 nan 8.250 nan 0.000 0.439 72 S N -1.658 114.019 115.700 -0.038 0.000 3.011 72 S HA -0.121 4.349 4.470 0.000 0.000 0.278 72 S C 0.198 174.764 174.600 -0.056 0.000 1.300 72 S CA 1.172 59.351 58.200 -0.035 0.000 1.248 72 S CB -1.469 61.727 63.200 -0.007 0.000 1.517 72 S HN 0.191 nan 8.310 nan 0.000 0.685 73 V N 1.474 121.342 119.914 -0.076 0.000 2.940 73 V HA 0.667 4.787 4.120 0.000 0.000 0.366 73 V C 0.953 176.956 176.094 -0.152 0.000 1.353 73 V CA -0.142 62.103 62.300 -0.091 0.000 1.232 73 V CB -0.213 31.565 31.823 -0.074 0.000 1.278 73 V HN 0.813 nan 8.190 nan 0.000 0.546 74 A N 0.911 123.618 122.820 -0.188 0.000 2.587 74 A HA 0.384 4.704 4.320 0.000 0.000 0.233 74 A C 1.839 179.142 177.584 -0.468 0.000 1.049 74 A CA 0.898 52.726 52.037 -0.348 0.000 0.754 74 A CB 0.112 18.975 19.000 -0.229 0.000 0.977 74 A HN 0.664 nan 8.150 nan 0.000 0.509 75 G N 1.386 109.746 108.800 -0.733 0.000 2.513 75 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 75 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 75 G C 1.088 175.742 174.900 -0.410 0.000 1.160 75 G CA 1.634 46.404 45.100 -0.549 0.000 0.767 75 G HN 0.727 nan 8.290 nan 0.000 0.571 76 F N 0.748 120.663 119.950 -0.059 0.000 2.026 76 F HA 0.212 4.739 4.527 0.000 0.000 0.296 76 F C 1.939 177.705 175.800 -0.057 0.000 1.133 76 F CA 1.647 59.617 58.000 -0.051 0.000 1.188 76 F CB -0.670 38.293 39.000 -0.062 0.000 0.968 76 F HN 0.308 nan 8.300 nan 0.000 0.476 77 K N -2.436 118.008 120.400 0.074 0.000 2.878 77 K HA 0.306 4.626 4.320 0.000 0.000 0.319 77 K C -1.227 175.316 176.600 -0.094 0.000 2.593 77 K CA -0.048 56.238 56.287 -0.001 0.000 1.360 77 K CB -0.514 32.023 32.500 0.063 0.000 3.174 77 K HN -0.122 nan 8.250 nan 0.000 0.628 78 I N 1.405 121.857 120.570 -0.197 0.000 8.934 78 I HA -0.230 3.940 4.170 0.000 0.000 0.126 78 I C -0.383 175.661 176.117 -0.122 0.000 1.836 78 I CA 1.132 62.125 61.300 -0.512 0.000 2.081 78 I CB -0.435 37.121 38.000 -0.740 0.000 3.873 78 I HN 0.544 nan 8.210 nan 0.000 0.183 79 R N 3.409 123.945 120.500 0.061 0.000 2.867 79 R HA 0.634 4.974 4.340 0.000 0.000 0.227 79 R C 0.805 177.152 176.300 0.078 0.000 1.372 79 R CA -0.747 55.404 56.100 0.085 0.000 1.083 79 R CB 0.031 30.409 30.300 0.130 0.000 1.596 79 R HN 0.590 nan 8.270 nan 0.000 0.522 80 Q N 0.296 120.132 119.800 0.061 0.000 2.061 80 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 80 Q C 1.502 177.547 176.000 0.074 0.000 0.984 80 Q CA 2.486 58.319 55.803 0.049 0.000 0.846 80 Q CB -0.736 28.023 28.738 0.034 0.000 0.902 80 Q HN 0.769 nan 8.270 nan 0.000 0.421 81 G N -1.221 107.635 108.800 0.092 0.000 2.699 81 G HA2 -0.243 3.717 3.960 0.000 0.000 0.214 81 G HA3 -0.243 3.717 3.960 0.000 0.000 0.214 81 G C -0.565 174.437 174.900 0.171 0.000 1.350 81 G CA 0.302 45.459 45.100 0.094 0.000 0.873 81 G HN 0.492 nan 8.290 nan 0.000 0.570 82 Y N 1.810 122.118 120.300 0.014 0.000 2.863 82 Y HA -0.136 4.414 4.550 0.000 0.000 0.172 82 Y C -2.092 173.818 175.900 0.016 0.000 1.629 82 Y CA -0.692 57.419 58.100 0.018 0.000 1.049 82 Y CB -1.174 37.304 38.460 0.031 0.000 1.628 82 Y HN 0.128 nan 8.280 nan 0.000 0.323 83 P HA 0.138 nan 4.420 nan 0.000 0.266 83 P C 0.523 177.901 177.300 0.131 0.000 1.195 83 P CA 0.669 63.808 63.100 0.065 0.000 0.768 83 P CB 0.532 32.219 31.700 -0.022 0.000 0.838 84 I N 0.511 121.157 120.570 0.126 0.000 4.557 84 I HA 0.364 4.534 4.170 0.000 0.000 0.333 84 I C 1.001 177.155 176.117 0.062 0.000 1.332 84 I CA 0.024 61.402 61.300 0.130 0.000 1.240 84 I CB 0.721 38.811 38.000 0.151 0.000 1.312 84 I HN 0.514 nan 8.210 nan 0.000 0.457 85 G N 1.306 110.129 108.800 0.039 0.000 2.393 85 G HA2 0.392 4.352 3.960 0.000 0.000 0.264 85 G HA3 0.392 4.352 3.960 0.000 0.000 0.264 85 G C -1.670 173.234 174.900 0.008 0.000 1.221 85 G CA 0.121 45.233 45.100 0.019 0.000 0.912 85 G HN 0.133 nan 8.290 nan 0.000 0.483 86 C N -0.248 119.052 119.300 0.000 0.000 3.199 86 C HA 0.560 5.020 4.460 0.000 0.000 0.376 86 C C 1.034 176.012 174.990 -0.019 0.000 1.023 86 C CA -0.463 58.549 59.018 -0.011 0.000 1.304 86 C CB 0.000 27.731 27.740 -0.015 0.000 1.676 86 C HN 1.290 nan 8.230 nan 0.000 0.553 87 K N 1.909 122.297 120.400 -0.021 0.000 1.975 87 K HA -0.016 4.304 4.320 0.000 0.000 0.225 87 K C 0.580 177.147 176.600 -0.055 0.000 1.050 87 K CA 1.915 58.183 56.287 -0.031 0.000 0.992 87 K CB -0.667 31.816 32.500 -0.029 0.000 0.738 87 K HN 1.412 nan 8.250 nan 0.000 0.446 88 V N 1.936 121.812 119.914 -0.063 0.000 5.534 88 V HA -0.204 3.916 4.120 0.000 0.000 0.325 88 V C 0.279 176.299 176.094 -0.125 0.000 0.622 88 V CA 0.606 62.853 62.300 -0.089 0.000 1.198 88 V CB -2.829 28.936 31.823 -0.096 0.000 1.407 88 V HN 0.804 nan 8.190 nan 0.000 0.477 89 T N 2.223 116.711 114.554 -0.111 0.000 2.667 89 T HA 0.609 4.959 4.350 0.000 0.000 0.305 89 T C 0.009 174.606 174.700 -0.172 0.000 1.022 89 T CA -0.616 61.404 62.100 -0.133 0.000 0.995 89 T CB 1.202 70.008 68.868 -0.104 0.000 1.026 89 T HN 0.391 nan 8.240 nan 0.000 0.527 90 L N 0.876 121.985 121.223 -0.189 0.000 2.330 90 L HA 0.529 4.869 4.340 0.000 0.000 0.271 90 L C 0.038 176.810 176.870 -0.164 0.000 1.013 90 L CA -0.857 53.862 54.840 -0.201 0.000 0.816 90 L CB 1.856 43.767 42.059 -0.246 0.000 1.287 90 L HN 0.758 nan 8.230 nan 0.000 0.435 91 R N 1.453 121.875 120.500 -0.130 0.000 2.310 91 R HA 0.410 4.750 4.340 0.000 0.000 0.324 91 R C 0.898 177.142 176.300 -0.094 0.000 0.955 91 R CA -0.147 55.890 56.100 -0.105 0.000 0.830 91 R CB 0.311 30.572 30.300 -0.066 0.000 1.154 91 R HN 0.829 nan 8.270 nan 0.000 0.458 92 G N 3.326 112.043 108.800 -0.139 0.000 3.575 92 G HA2 -0.454 3.506 3.960 0.000 0.000 0.292 92 G HA3 -0.454 3.506 3.960 0.000 0.000 0.292 92 G C 1.095 176.048 174.900 0.089 0.000 1.114 92 G CA 1.238 46.282 45.100 -0.095 0.000 1.087 92 G HN 0.630 nan 8.290 nan 0.000 1.261 93 E N 0.025 120.293 120.200 0.114 0.000 2.013 93 E HA -0.189 4.161 4.350 0.000 0.000 0.202 93 E C 2.637 179.321 176.600 0.140 0.000 1.018 93 E CA 1.644 58.130 56.400 0.144 0.000 0.834 93 E CB -0.383 29.363 29.700 0.076 0.000 0.770 93 E HN 0.449 nan 8.360 nan 0.000 0.459 94 R N 0.441 120.983 120.500 0.071 0.000 2.127 94 R HA -0.102 4.238 4.340 0.000 0.000 0.238 94 R C 2.398 178.755 176.300 0.097 0.000 1.134 94 R CA 1.360 57.499 56.100 0.067 0.000 0.975 94 R CB -0.342 29.963 30.300 0.009 0.000 0.865 94 R HN 0.218 nan 8.270 nan 0.000 0.447 95 M N -1.081 118.531 119.600 0.019 0.000 2.065 95 M HA -0.253 4.227 4.480 0.000 0.000 0.259 95 M C 1.385 177.724 176.300 0.066 0.000 1.071 95 M CA 1.812 57.081 55.300 -0.051 0.000 1.109 95 M CB -0.456 31.968 32.600 -0.294 0.000 1.313 95 M HN 0.318 nan 8.290 nan 0.000 0.408 96 W N 0.872 122.205 121.300 0.056 0.000 2.388 96 W HA -0.143 4.517 4.660 0.000 0.000 0.294 96 W C 2.305 178.906 176.519 0.137 0.000 1.212 96 W CA 1.346 58.742 57.345 0.086 0.000 1.271 96 W CB -0.858 28.621 29.460 0.031 0.000 1.126 96 W HN 0.472 nan 8.180 nan 0.000 0.535 97 E N 0.038 120.431 120.200 0.322 0.000 2.153 97 E HA -0.240 4.110 4.350 0.000 0.000 0.194 97 E C 2.027 178.733 176.600 0.177 0.000 0.988 97 E CA 1.087 57.608 56.400 0.201 0.000 0.811 97 E CB -0.642 29.147 29.700 0.148 0.000 0.746 97 E HN 0.205 nan 8.360 nan 0.000 0.466 98 F N 0.182 120.179 119.950 0.077 0.000 2.234 98 F HA -0.072 4.455 4.527 0.000 0.000 0.296 98 F C 1.811 177.666 175.800 0.093 0.000 1.089 98 F CA 0.682 58.705 58.000 0.039 0.000 1.343 98 F CB -0.369 38.639 39.000 0.014 0.000 1.040 98 F HN -0.011 nan 8.300 nan 0.000 0.498 99 F N 1.192 121.126 119.950 -0.027 0.000 2.641 99 F HA -0.032 4.495 4.527 0.000 0.000 0.298 99 F C 1.850 177.544 175.800 -0.178 0.000 1.146 99 F CA 1.045 58.971 58.000 -0.123 0.000 1.464 99 F CB -0.386 38.612 39.000 -0.005 0.000 1.101 99 F HN 0.017 nan 8.300 nan 0.000 0.585 100 E N -0.182 119.962 120.200 -0.095 0.000 2.052 100 E HA 0.063 4.413 4.350 0.000 0.000 0.192 100 E C 2.277 178.734 176.600 -0.237 0.000 0.958 100 E CA 0.654 56.963 56.400 -0.151 0.000 0.835 100 E CB -0.283 29.397 29.700 -0.033 0.000 0.811 100 E HN 0.076 nan 8.360 nan 0.000 0.462 101 R N 0.005 120.373 120.500 -0.219 0.000 2.226 101 R HA -0.107 4.233 4.340 0.000 0.000 0.246 101 R C 0.507 176.612 176.300 -0.324 0.000 1.161 101 R CA 0.476 56.435 56.100 -0.235 0.000 0.997 101 R CB -0.230 29.935 30.300 -0.225 0.000 0.870 101 R HN 0.145 nan 8.270 nan 0.000 0.465 102 L N -0.030 120.891 121.223 -0.502 0.000 2.334 102 L HA 0.151 4.491 4.340 0.000 0.000 0.272 102 L C 0.993 177.535 176.870 -0.547 0.000 1.020 102 L CA 0.102 54.617 54.840 -0.542 0.000 0.812 102 L CB 1.457 43.051 42.059 -0.775 0.000 1.264 102 L HN 0.275 nan 8.230 nan 0.000 0.439 103 I N 1.438 121.682 120.570 -0.542 0.000 3.980 103 I HA -0.397 3.773 4.170 0.000 0.000 0.136 103 I C 0.784 176.663 176.117 -0.396 0.000 0.389 103 I CA 1.492 62.446 61.300 -0.577 0.000 1.252 103 I CB -0.622 36.927 38.000 -0.752 0.000 1.115 103 I HN 0.866 nan 8.210 nan 0.000 0.198 104 T N -0.554 113.805 114.554 -0.326 0.000 2.964 104 T HA 0.438 4.788 4.350 0.000 0.000 0.249 104 T C 1.165 175.763 174.700 -0.170 0.000 1.000 104 T CA 0.888 62.856 62.100 -0.219 0.000 0.992 104 T CB 0.601 69.359 68.868 -0.184 0.000 1.087 104 T HN 0.418 nan 8.240 nan 0.000 0.489 105 I N -0.236 120.229 120.570 -0.175 0.000 4.541 105 I HA 0.438 4.608 4.170 0.000 0.000 0.337 105 I C 1.687 177.766 176.117 -0.063 0.000 1.338 105 I CA -0.075 61.165 61.300 -0.100 0.000 1.244 105 I CB 0.385 38.348 38.000 -0.062 0.000 1.417 105 I HN 0.111 nan 8.210 nan 0.000 0.501 106 A N 1.222 123.958 122.820 -0.138 0.000 2.179 106 A HA 0.146 4.466 4.320 0.000 0.000 0.224 106 A C 2.014 179.447 177.584 -0.253 0.000 1.759 106 A CA 0.683 52.657 52.037 -0.105 0.000 0.688 106 A CB -0.728 18.194 19.000 -0.130 0.000 1.342 106 A HN -0.036 nan 8.150 nan 0.000 0.543 107 V N 1.289 120.966 119.914 -0.395 0.000 2.380 107 V HA -0.172 3.948 4.120 0.000 0.000 0.251 107 V C -0.447 175.311 176.094 -0.560 0.000 1.063 107 V CA 2.678 64.615 62.300 -0.604 0.000 1.055 107 V CB -1.690 29.630 31.823 -0.838 0.000 0.657 107 V HN 0.403 nan 8.190 nan 0.000 0.455 108 P HA -0.126 nan 4.420 nan 0.000 0.216 108 P C 1.289 178.496 177.300 -0.155 0.000 1.153 108 P CA 0.968 63.922 63.100 -0.242 0.000 0.848 108 P CB -0.096 31.494 31.700 -0.184 0.000 0.787 109 R N 1.172 121.589 120.500 -0.139 0.000 4.902 109 R HA 0.071 4.411 4.340 0.000 0.000 0.201 109 R C 0.847 177.088 176.300 -0.097 0.000 2.020 109 R CA -0.386 55.666 56.100 -0.080 0.000 1.674 109 R CB -1.753 28.527 30.300 -0.032 0.000 1.349 109 R HN 0.329 nan 8.270 nan 0.000 0.813 110 I N -1.198 119.317 120.570 -0.091 0.000 3.520 110 I HA -0.158 4.012 4.170 0.000 0.000 0.204 110 I C 0.331 176.437 176.117 -0.018 0.000 1.391 110 I CA 0.385 61.660 61.300 -0.042 0.000 0.970 110 I CB 0.550 38.597 38.000 0.079 0.000 1.599 110 I HN 0.094 nan 8.210 nan 0.000 0.908 111 R N -1.029 119.483 120.500 0.020 0.000 2.646 111 R HA 0.277 4.617 4.340 0.000 0.000 0.226 111 R C -0.221 176.095 176.300 0.026 0.000 0.928 111 R CA 0.413 56.517 56.100 0.007 0.000 1.010 111 R CB 0.210 30.504 30.300 -0.010 0.000 1.516 111 R HN 0.826 nan 8.270 nan 0.000 0.621 112 D N -1.164 119.273 120.400 0.061 0.000 3.478 112 D HA 0.008 4.648 4.640 0.000 0.000 0.329 112 D C -1.188 175.153 176.300 0.069 0.000 1.124 112 D CA -0.351 53.678 54.000 0.047 0.000 0.888 112 D CB -0.113 40.698 40.800 0.018 0.000 1.789 112 D HN -0.005 nan 8.370 nan 0.000 0.318 113 F N 1.644 121.572 119.950 -0.037 0.000 2.623 113 F HA 0.296 4.823 4.527 0.000 0.000 0.383 113 F C 0.915 176.701 175.800 -0.023 0.000 1.077 113 F CA 0.705 58.683 58.000 -0.037 0.000 1.268 113 F CB 0.663 39.629 39.000 -0.055 0.000 1.053 113 F HN -0.125 nan 8.300 nan 0.000 0.571 114 R N 3.353 123.397 120.500 -0.759 0.000 2.599 114 R HA 0.410 4.750 4.340 0.000 0.000 0.451 114 R C -0.968 174.904 176.300 -0.713 0.000 0.988 114 R CA 0.198 55.970 56.100 -0.545 0.000 1.085 114 R CB 0.659 30.814 30.300 -0.242 0.000 1.452 114 R HN 0.977 nan 8.270 nan 0.000 0.596 115 G N 0.547 108.442 108.800 -1.510 0.000 2.462 115 G HA2 0.123 4.083 3.960 0.000 0.000 0.424 115 G HA3 0.123 4.083 3.960 0.000 0.000 0.424 115 G C -2.309 172.266 174.900 -0.541 0.000 1.573 115 G CA -0.935 43.705 45.100 -0.767 0.000 0.913 115 G HN 0.074 nan 8.290 nan 0.000 0.672 116 L N 1.612 122.901 121.223 0.109 0.000 2.360 116 L HA 0.853 5.193 4.340 0.000 0.000 0.271 116 L C 1.168 178.157 176.870 0.199 0.000 1.057 116 L CA -0.260 54.763 54.840 0.306 0.000 0.803 116 L CB 1.743 43.991 42.059 0.314 0.000 1.207 116 L HN 0.846 nan 8.230 nan 0.000 0.445 117 S N 1.901 117.689 115.700 0.146 0.000 2.566 117 S HA 0.383 4.853 4.470 0.000 0.000 0.280 117 S C 0.702 175.474 174.600 0.287 0.000 1.343 117 S CA 0.339 58.626 58.200 0.146 0.000 1.036 117 S CB 0.632 63.874 63.200 0.070 0.000 0.866 117 S HN 0.829 nan 8.310 nan 0.000 0.526 118 A N 3.024 126.026 122.820 0.303 0.000 2.545 118 A HA 0.420 4.740 4.320 0.000 0.000 0.263 118 A C 0.823 178.495 177.584 0.146 0.000 1.202 118 A CA -0.291 52.048 52.037 0.502 0.000 0.959 118 A CB 0.139 19.371 19.000 0.386 0.000 1.124 118 A HN 0.674 nan 8.150 nan 0.000 0.543 119 K N -0.353 119.869 120.400 -0.296 0.000 2.414 119 K HA 0.233 4.553 4.320 0.000 0.000 0.204 119 K C 1.096 176.958 176.600 -1.231 0.000 1.026 119 K CA 0.383 55.855 56.287 -1.359 0.000 1.108 119 K CB 0.456 32.571 32.500 -0.642 0.000 0.855 119 K HN 0.162 nan 8.250 nan 0.000 0.517 120 S N 0.953 116.383 115.700 -0.450 0.000 2.660 120 S HA 0.040 4.510 4.470 0.000 0.000 0.228 120 S C 0.341 174.772 174.600 -0.282 0.000 0.966 120 S CA -0.233 57.861 58.200 -0.177 0.000 0.940 120 S CB -0.553 62.718 63.200 0.119 0.000 0.773 120 S HN 0.336 nan 8.310 nan 0.000 0.535 121 F N 0.006 119.707 119.950 -0.416 0.000 2.408 121 F HA 0.586 5.113 4.527 0.000 0.000 0.303 121 F C 0.754 176.324 175.800 -0.383 0.000 1.268 121 F CA -0.977 56.469 58.000 -0.924 0.000 1.218 121 F CB 0.286 38.749 39.000 -0.895 0.000 1.283 121 F HN -0.031 nan 8.300 nan 0.000 0.545 122 D N -0.850 119.561 120.400 0.018 0.000 3.035 122 D HA 0.342 4.982 4.640 0.000 0.000 0.248 122 D C 1.023 177.306 176.300 -0.028 0.000 1.260 122 D CA -0.029 53.993 54.000 0.037 0.000 1.058 122 D CB 0.262 41.061 40.800 -0.002 0.000 1.262 122 D HN 0.617 nan 8.370 nan 0.000 0.633 123 G N -0.253 108.531 108.800 -0.027 0.000 2.564 123 G HA2 -0.109 3.851 3.960 0.000 0.000 0.212 123 G HA3 -0.109 3.851 3.960 0.000 0.000 0.212 123 G C 1.370 176.243 174.900 -0.046 0.000 1.199 123 G CA 0.382 45.454 45.100 -0.046 0.000 0.832 123 G HN 0.136 nan 8.290 nan 0.000 0.565 124 R N 0.417 120.902 120.500 -0.025 0.000 2.241 124 R HA 0.166 4.506 4.340 0.000 0.000 0.224 124 R C 1.035 177.329 176.300 -0.009 0.000 1.101 124 R CA 0.609 56.699 56.100 -0.017 0.000 0.995 124 R CB -0.436 29.858 30.300 -0.010 0.000 0.870 124 R HN 0.639 nan 8.270 nan 0.000 0.463 125 G N 0.352 109.144 108.800 -0.014 0.000 3.002 125 G HA2 -0.173 3.787 3.960 0.000 0.000 0.224 125 G HA3 -0.173 3.787 3.960 0.000 0.000 0.224 125 G C -1.377 173.565 174.900 0.071 0.000 1.013 125 G CA -0.396 44.715 45.100 0.019 0.000 1.200 125 G HN 0.353 nan 8.290 nan 0.000 0.589 126 N N 0.008 118.714 118.700 0.010 0.000 2.500 126 N HA 0.562 5.302 4.740 0.000 0.000 0.291 126 N C -0.916 174.617 175.510 0.038 0.000 1.092 126 N CA -0.689 52.415 53.050 0.090 0.000 0.890 126 N CB 1.191 39.709 38.487 0.053 0.000 1.466 126 N HN 0.286 nan 8.380 nan 0.000 0.507 127 Y N 0.595 120.950 120.300 0.092 0.000 2.310 127 Y HA 0.615 5.165 4.550 0.000 0.000 0.326 127 Y C 0.337 176.285 175.900 0.080 0.000 1.151 127 Y CA -0.750 57.403 58.100 0.088 0.000 1.195 127 Y CB 1.440 39.931 38.460 0.051 0.000 1.210 127 Y HN 0.473 nan 8.280 nan 0.000 0.483 128 S N 2.863 118.680 115.700 0.195 0.000 2.653 128 S HA 0.653 5.123 4.470 0.000 0.000 0.268 128 S C -1.127 173.542 174.600 0.115 0.000 1.153 128 S CA -1.023 57.265 58.200 0.147 0.000 1.036 128 S CB 0.390 63.645 63.200 0.093 0.000 1.103 128 S HN 0.548 nan 8.310 nan 0.000 0.466 129 M N 0.981 120.659 119.600 0.131 0.000 2.464 129 M HA 0.897 5.377 4.480 0.000 0.000 0.308 129 M C -0.098 176.245 176.300 0.073 0.000 1.127 129 M CA -0.708 54.647 55.300 0.092 0.000 0.913 129 M CB 1.063 33.724 32.600 0.101 0.000 1.689 129 M HN 0.571 nan 8.290 nan 0.000 0.445 130 G N 1.267 110.096 108.800 0.048 0.000 2.325 130 G HA2 0.495 4.455 3.960 0.000 0.000 0.298 130 G HA3 0.495 4.455 3.960 0.000 0.000 0.298 130 G C 0.760 175.671 174.900 0.018 0.000 1.134 130 G CA -0.632 44.488 45.100 0.035 0.000 0.876 130 G HN 1.241 nan 8.290 nan 0.000 0.452 131 V N 1.025 120.941 119.914 0.003 0.000 2.828 131 V HA -0.172 3.948 4.120 0.000 0.000 0.260 131 V C 1.969 178.044 176.094 -0.033 0.000 1.101 131 V CA 1.565 63.844 62.300 -0.034 0.000 1.123 131 V CB -0.758 31.016 31.823 -0.081 0.000 0.704 131 V HN 0.894 nan 8.190 nan 0.000 0.493 132 R N -0.360 120.130 120.500 -0.018 0.000 3.862 132 R HA -0.203 4.137 4.340 0.000 0.000 0.470 132 R C 0.470 176.752 176.300 -0.031 0.000 0.879 132 R CA 1.785 57.875 56.100 -0.016 0.000 1.508 132 R CB -1.761 28.535 30.300 -0.007 0.000 2.170 132 R HN 0.913 nan 8.270 nan 0.000 0.496 133 E N 0.919 121.086 120.200 -0.055 0.000 3.386 133 E HA -0.010 4.340 4.350 0.000 0.000 0.370 133 E C -1.140 175.379 176.600 -0.136 0.000 1.006 133 E CA -0.152 56.205 56.400 -0.072 0.000 0.812 133 E CB 0.874 30.539 29.700 -0.057 0.000 1.301 133 E HN 0.153 nan 8.360 nan 0.000 0.460 134 Q N 5.565 125.277 119.800 -0.147 0.000 2.339 134 Q HA -0.025 4.315 4.340 0.000 0.000 0.308 134 Q C 1.230 177.018 176.000 -0.353 0.000 1.097 134 Q CA 0.353 55.987 55.803 -0.281 0.000 1.007 134 Q CB 0.015 28.669 28.738 -0.140 0.000 1.051 134 Q HN 0.667 nan 8.270 nan 0.000 0.381 135 I N 3.065 123.289 120.570 -0.576 0.000 3.387 135 I HA -0.192 3.978 4.170 0.000 0.000 0.298 135 I C 0.426 176.392 176.117 -0.252 0.000 1.311 135 I CA 0.013 61.072 61.300 -0.403 0.000 1.318 135 I CB -0.353 37.392 38.000 -0.426 0.000 1.023 135 I HN 0.645 nan 8.210 nan 0.000 0.540 136 I N -0.446 120.003 120.570 -0.201 0.000 5.742 136 I HA -0.340 3.830 4.170 0.000 0.000 0.228 136 I C 0.943 177.232 176.117 0.286 0.000 1.807 136 I CA 0.669 62.002 61.300 0.055 0.000 1.937 136 I CB -3.313 34.736 38.000 0.082 0.000 3.356 136 I HN 0.618 nan 8.210 nan 0.000 0.226 137 F N 1.731 121.719 119.950 0.064 0.000 2.640 137 F HA 0.211 4.738 4.527 0.000 0.000 0.329 137 F C -1.109 174.706 175.800 0.026 0.000 1.224 137 F CA -1.748 56.313 58.000 0.101 0.000 1.373 137 F CB -1.082 37.933 39.000 0.025 0.000 1.129 137 F HN -0.120 nan 8.300 nan 0.000 0.610 138 P HA -0.207 nan 4.420 nan 0.000 0.050 138 P C -0.559 176.514 177.300 -0.378 0.000 0.568 138 P CA 1.115 64.123 63.100 -0.154 0.000 1.049 138 P CB -0.255 31.420 31.700 -0.041 0.000 1.751 139 E N 1.095 120.955 120.200 -0.565 0.000 2.299 139 E HA 0.335 4.685 4.350 0.000 0.000 0.260 139 E C 0.409 176.766 176.600 -0.406 0.000 0.944 139 E CA -1.399 54.810 56.400 -0.319 0.000 0.815 139 E CB 1.291 30.929 29.700 -0.102 0.000 1.252 139 E HN 0.080 nan 8.360 nan 0.000 0.418 140 I N 2.896 123.341 120.570 -0.208 0.000 2.769 140 I HA -0.140 4.030 4.170 0.000 0.000 0.285 140 I C -0.240 175.797 176.117 -0.133 0.000 1.173 140 I CA 0.676 61.887 61.300 -0.148 0.000 1.389 140 I CB -0.349 37.604 38.000 -0.078 0.000 1.404 140 I HN 0.363 nan 8.210 nan 0.000 0.544 141 D N 4.987 125.320 120.400 -0.113 0.000 3.400 141 D HA -0.242 4.398 4.640 0.000 0.000 0.226 141 D C 0.684 177.009 176.300 0.041 0.000 1.152 141 D CA 0.611 54.623 54.000 0.020 0.000 1.008 141 D CB -0.694 40.126 40.800 0.032 0.000 0.866 141 D HN 0.536 nan 8.370 nan 0.000 0.402 142 Y N 1.006 121.322 120.300 0.026 0.000 2.100 142 Y HA -0.361 4.189 4.550 0.000 0.000 0.267 142 Y C 2.359 178.273 175.900 0.024 0.000 1.250 142 Y CA 2.303 60.424 58.100 0.034 0.000 1.105 142 Y CB -0.499 37.980 38.460 0.032 0.000 0.924 142 Y HN 0.447 nan 8.280 nan 0.000 0.508 143 D N 0.295 120.813 120.400 0.196 0.000 2.149 143 D HA -0.087 4.553 4.640 0.000 0.000 0.206 143 D C 0.439 176.778 176.300 0.064 0.000 0.967 143 D CA 0.743 54.805 54.000 0.103 0.000 0.848 143 D CB -0.551 40.297 40.800 0.079 0.000 0.998 143 D HN 0.336 nan 8.370 nan 0.000 0.474 144 K N 1.962 122.397 120.400 0.059 0.000 2.715 144 K HA 0.222 4.542 4.320 0.000 0.000 0.248 144 K C 0.149 176.759 176.600 0.018 0.000 1.276 144 K CA -0.232 56.075 56.287 0.032 0.000 1.209 144 K CB 0.275 32.792 32.500 0.029 0.000 1.509 144 K HN 0.164 nan 8.250 nan 0.000 0.261 145 V N -2.996 116.929 119.914 0.018 0.000 3.166 145 V HA 0.400 4.520 4.120 0.000 0.000 0.317 145 V C -0.091 176.006 176.094 0.005 0.000 1.136 145 V CA -1.346 60.958 62.300 0.006 0.000 1.035 145 V CB 1.686 33.516 31.823 0.011 0.000 1.110 145 V HN 0.170 nan 8.190 nan 0.000 0.450 146 D N 1.075 121.475 120.400 0.000 0.000 2.362 146 D HA 0.136 4.776 4.640 0.000 0.000 0.242 146 D C 0.422 176.722 176.300 -0.000 0.000 1.132 146 D CA -0.319 53.680 54.000 -0.001 0.000 0.907 146 D CB 0.847 41.644 40.800 -0.004 0.000 1.195 146 D HN 0.785 nan 8.370 nan 0.000 0.429 147 R N 3.275 123.773 120.500 -0.003 0.000 2.485 147 R HA 0.054 4.394 4.340 0.000 0.000 0.304 147 R C 0.732 177.029 176.300 -0.006 0.000 0.934 147 R CA 0.411 56.508 56.100 -0.004 0.000 1.102 147 R CB -0.869 29.427 30.300 -0.006 0.000 0.906 147 R HN 0.475 nan 8.270 nan 0.000 0.407 148 V N 2.762 122.673 119.914 -0.006 0.000 0.757 148 V HA -0.384 3.736 4.120 0.000 0.000 0.093 148 V C 0.488 176.576 176.094 -0.011 0.000 0.851 148 V CA 1.458 63.751 62.300 -0.011 0.000 3.053 148 V CB -0.562 31.252 31.823 -0.014 0.000 0.311 148 V HN 1.036 nan 8.190 nan 0.000 0.092 149 R N 0.348 120.838 120.500 -0.016 0.000 5.321 149 R HA 0.418 4.758 4.340 0.000 0.000 0.080 149 R C 0.775 177.065 176.300 -0.016 0.000 0.568 149 R CA 1.424 57.517 56.100 -0.012 0.000 1.105 149 R CB -0.920 29.376 30.300 -0.007 0.000 0.883 149 R HN 3.079 nan 8.270 nan 0.000 0.389 150 G N 1.996 110.779 108.800 -0.028 0.000 2.977 150 G HA2 0.023 3.983 3.960 0.000 0.000 0.686 150 G HA3 0.023 3.983 3.960 0.000 0.000 0.686 150 G C -0.583 174.312 174.900 -0.008 0.000 1.088 150 G CA 0.166 45.251 45.100 -0.026 0.000 0.845 150 G HN 0.742 nan 8.290 nan 0.000 0.565 151 L N -1.580 119.643 121.223 -0.001 0.000 2.801 151 L HA 1.005 5.345 4.340 0.000 0.000 0.264 151 L C -0.890 175.996 176.870 0.026 0.000 1.086 151 L CA -1.321 53.530 54.840 0.018 0.000 0.920 151 L CB 1.101 43.183 42.059 0.038 0.000 1.529 151 L HN 0.418 nan 8.230 nan 0.000 0.399 152 D N 0.051 120.472 120.400 0.035 0.000 2.340 152 D HA 0.819 5.459 4.640 0.000 0.000 0.243 152 D C -0.963 175.376 176.300 0.064 0.000 0.988 152 D CA 0.085 54.112 54.000 0.044 0.000 0.959 152 D CB 2.470 43.291 40.800 0.035 0.000 1.226 152 D HN 0.618 nan 8.370 nan 0.000 0.509 153 I N 0.469 121.088 120.570 0.082 0.000 2.586 153 I HA 0.185 4.355 4.170 0.000 0.000 0.288 153 I C -0.834 175.352 176.117 0.116 0.000 1.147 153 I CA -0.453 60.914 61.300 0.113 0.000 1.047 153 I CB 2.371 40.481 38.000 0.183 0.000 1.244 153 I HN 0.008 nan 8.210 nan 0.000 0.429 154 T N 5.889 120.497 114.554 0.090 0.000 2.824 154 T HA 0.435 4.785 4.350 0.000 0.000 0.282 154 T C 0.594 175.345 174.700 0.084 0.000 0.993 154 T CA -0.242 61.911 62.100 0.088 0.000 0.967 154 T CB 2.389 71.286 68.868 0.049 0.000 0.960 154 T HN 0.294 nan 8.240 nan 0.000 0.441 155 I N 1.836 122.475 120.570 0.114 0.000 2.556 155 I HA 0.067 4.237 4.170 0.000 0.000 0.251 155 I C 0.946 177.071 176.117 0.013 0.000 1.105 155 I CA 0.921 62.264 61.300 0.071 0.000 1.436 155 I CB -0.262 37.815 38.000 0.127 0.000 1.139 155 I HN 0.855 nan 8.210 nan 0.000 0.438 156 T N 1.554 116.139 114.554 0.052 0.000 2.851 156 T HA -0.166 4.184 4.350 0.000 0.000 0.470 156 T C 0.271 174.970 174.700 -0.001 0.000 0.782 156 T CA 0.827 62.942 62.100 0.025 0.000 2.467 156 T CB -1.584 67.280 68.868 -0.007 0.000 1.668 156 T HN 0.575 nan 8.240 nan 0.000 0.572 157 T N 0.581 115.158 114.554 0.037 0.000 2.847 157 T HA 0.550 4.900 4.350 0.000 0.000 0.279 157 T C 1.554 176.258 174.700 0.007 0.000 0.984 157 T CA 0.027 62.136 62.100 0.014 0.000 0.988 157 T CB 1.167 70.074 68.868 0.066 0.000 1.040 157 T HN 0.708 nan 8.240 nan 0.000 0.528 158 T N 0.518 115.067 114.554 -0.008 0.000 3.324 158 T HA 0.518 4.868 4.350 0.000 0.000 0.250 158 T C 0.694 175.381 174.700 -0.021 0.000 1.059 158 T CA -0.228 61.863 62.100 -0.015 0.000 0.951 158 T CB -0.706 68.153 68.868 -0.016 0.000 1.030 158 T HN 0.820 nan 8.240 nan 0.000 0.576 159 A N 1.926 124.745 122.820 -0.001 0.000 2.332 159 A HA 0.523 4.843 4.320 0.000 0.000 0.258 159 A C 1.273 178.843 177.584 -0.024 0.000 1.087 159 A CA -0.639 51.388 52.037 -0.016 0.000 0.802 159 A CB 0.573 19.593 19.000 0.033 0.000 1.042 159 A HN 0.634 nan 8.150 nan 0.000 0.489 160 K N -0.421 119.953 120.400 -0.044 0.000 2.367 160 K HA 0.201 4.521 4.320 0.000 0.000 0.194 160 K C -0.021 176.568 176.600 -0.018 0.000 1.027 160 K CA 0.759 57.026 56.287 -0.033 0.000 1.075 160 K CB 0.151 32.625 32.500 -0.043 0.000 0.845 160 K HN 0.643 nan 8.250 nan 0.000 0.529 161 S N 0.495 116.190 115.700 -0.009 0.000 2.535 161 S HA 0.092 4.562 4.470 0.000 0.000 0.272 161 S C 0.019 174.633 174.600 0.023 0.000 1.149 161 S CA -0.692 57.505 58.200 -0.005 0.000 0.888 161 S CB 1.427 64.632 63.200 0.008 0.000 1.110 161 S HN 0.221 nan 8.310 nan 0.000 0.463 162 D N 1.794 122.176 120.400 -0.030 0.000 2.158 162 D HA -0.295 4.345 4.640 0.000 0.000 0.197 162 D C 1.337 177.714 176.300 0.129 0.000 0.995 162 D CA 1.638 55.631 54.000 -0.010 0.000 0.846 162 D CB -0.357 40.257 40.800 -0.310 0.000 0.941 162 D HN 0.818 nan 8.370 nan 0.000 0.456 163 E N 1.590 121.827 120.200 0.062 0.000 2.033 163 E HA -0.284 4.066 4.350 0.000 0.000 0.199 163 E C 1.837 178.608 176.600 0.285 0.000 1.011 163 E CA 1.541 58.031 56.400 0.149 0.000 0.815 163 E CB -0.132 29.651 29.700 0.138 0.000 0.755 163 E HN 0.464 nan 8.360 nan 0.000 0.451 164 E N -0.477 119.863 120.200 0.233 0.000 2.268 164 E HA -0.092 4.258 4.350 0.000 0.000 0.195 164 E C 1.982 178.682 176.600 0.167 0.000 0.995 164 E CA 0.574 57.040 56.400 0.109 0.000 0.836 164 E CB -0.207 29.308 29.700 -0.308 0.000 0.763 164 E HN 0.473 nan 8.360 nan 0.000 0.491 165 G N 1.148 110.096 108.800 0.246 0.000 2.471 165 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 165 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 165 G C 1.574 176.636 174.900 0.270 0.000 1.125 165 G CA 0.253 45.586 45.100 0.387 0.000 0.775 165 G HN 0.075 nan 8.290 nan 0.000 0.548 166 R N 0.594 121.257 120.500 0.271 0.000 2.062 166 R HA 0.203 4.543 4.340 0.000 0.000 0.229 166 R C 3.011 179.328 176.300 0.028 0.000 1.128 166 R CA 1.193 57.343 56.100 0.083 0.000 0.960 166 R CB -0.500 29.864 30.300 0.107 0.000 0.855 166 R HN 0.273 nan 8.270 nan 0.000 0.432 167 A N 1.551 124.472 122.820 0.168 0.000 1.859 167 A HA -0.147 4.173 4.320 0.000 0.000 0.217 167 A C 1.061 178.697 177.584 0.085 0.000 1.198 167 A CA 0.896 53.040 52.037 0.178 0.000 0.629 167 A CB -0.859 18.406 19.000 0.442 0.000 0.830 167 A HN 0.197 nan 8.150 nan 0.000 0.446 168 L N -0.045 121.240 121.223 0.103 0.000 2.492 168 L HA 0.121 4.461 4.340 0.000 0.000 0.280 168 L C 1.256 178.175 176.870 0.081 0.000 1.240 168 L CA 1.443 56.328 54.840 0.075 0.000 0.831 168 L CB 0.709 42.850 42.059 0.136 0.000 1.100 168 L HN 0.717 nan 8.230 nan 0.000 0.505 169 L N 1.451 122.855 121.223 0.302 0.000 3.153 169 L HA -0.386 3.954 4.340 0.000 0.000 0.369 169 L C 1.743 178.904 176.870 0.485 0.000 3.110 169 L CA 1.505 56.697 54.840 0.587 0.000 2.423 169 L CB -1.810 40.175 42.059 -0.123 0.000 2.474 169 L HN 0.718 nan 8.230 nan 0.000 0.797 170 A N -0.456 122.503 122.820 0.232 0.000 2.067 170 A HA 0.254 4.574 4.320 0.000 0.000 0.219 170 A C 2.216 179.865 177.584 0.109 0.000 1.158 170 A CA 2.098 54.248 52.037 0.188 0.000 0.661 170 A CB -0.499 18.475 19.000 -0.043 0.000 0.801 170 A HN 0.697 nan 8.150 nan 0.000 0.452 171 A N -1.266 121.532 122.820 -0.036 0.000 2.119 171 A HA 0.318 4.638 4.320 0.000 0.000 0.217 171 A C 1.164 178.690 177.584 -0.097 0.000 1.153 171 A CA 0.653 52.611 52.037 -0.132 0.000 0.692 171 A CB -0.367 18.448 19.000 -0.307 0.000 0.799 171 A HN 0.391 nan 8.150 nan 0.000 0.458 172 F N -0.083 120.032 119.950 0.275 0.000 2.773 172 F HA 0.272 4.799 4.527 0.000 0.000 0.189 172 F C 0.630 176.476 175.800 0.076 0.000 1.212 172 F CA -0.445 57.624 58.000 0.115 0.000 0.950 172 F CB -0.090 39.047 39.000 0.229 0.000 2.157 172 F HN 0.074 nan 8.300 nan 0.000 0.590 173 D N -0.413 120.152 120.400 0.276 0.000 2.772 173 D HA 0.093 4.733 4.640 0.000 0.000 0.272 173 D C -0.688 175.679 176.300 0.112 0.000 1.314 173 D CA 0.062 54.133 54.000 0.119 0.000 0.835 173 D CB -0.347 40.433 40.800 -0.034 0.000 1.080 173 D HN 0.043 nan 8.370 nan 0.000 0.482 174 F N 3.665 123.704 119.950 0.148 0.000 2.506 174 F HA 0.065 4.592 4.527 0.000 0.000 0.369 174 F C -0.725 175.183 175.800 0.181 0.000 1.114 174 F CA -1.573 56.493 58.000 0.111 0.000 1.121 174 F CB 0.847 40.012 39.000 0.275 0.000 1.104 174 F HN -0.080 nan 8.300 nan 0.000 0.564 175 P HA -0.300 nan 4.420 nan 0.000 0.219 175 P C 0.799 178.359 177.300 0.433 0.000 1.161 175 P CA 1.434 64.632 63.100 0.163 0.000 0.909 175 P CB 0.015 31.687 31.700 -0.046 0.000 0.793 176 F N -1.883 118.282 119.950 0.359 0.000 1.376 176 F HA -0.267 4.260 4.527 0.000 0.000 0.068 176 F C 1.196 177.122 175.800 0.211 0.000 0.130 176 F CA 1.283 59.476 58.000 0.322 0.000 0.285 176 F CB -0.940 38.222 39.000 0.269 0.000 0.743 176 F HN 0.096 nan 8.300 nan 0.000 0.664 177 R N 1.399 122.160 120.500 0.435 0.000 2.603 177 R HA 0.424 4.764 4.340 0.000 0.000 0.280 177 R C -1.528 174.861 176.300 0.148 0.000 1.185 177 R CA -0.815 55.400 56.100 0.192 0.000 1.039 177 R CB 1.455 31.808 30.300 0.088 0.000 1.247 177 R HN 0.478 nan 8.270 nan 0.000 0.413 178 K N 0.000 120.456 120.400 0.094 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.321 56.287 0.056 0.000 0.838 178 K CB 0.000 32.523 32.500 0.038 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543