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 1of4_1_A DATA FIRST_RESID 3 DATA SEQUENCE ARYVLAEEVD FSSPEEVKNW WNSGTWQAEF GSPDIEWNGE VGNGALQLNV DATA SEQUENCE KLPGKSDWEE VRVARKFERL SECEILEYDI YIPNVEGLKG RLRPYAVLNP DATA SEQUENCE GWVKIGLDMN NANVESAEII TFGGKEYRRF HVRIEFDRTA GVKELHIGVV DATA SEQUENCE GDHLRYDGPI FIDNVRLYKR T 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.459 177.584 -0.209 0.000 1.274 3 A CA 0.000 51.942 52.037 -0.159 0.000 0.836 3 A CB 0.000 18.870 19.000 -0.217 0.000 0.831 4 R N 0.249 120.542 120.500 -0.345 0.000 2.604 4 R HA 0.731 5.066 4.340 -0.007 0.000 0.287 4 R C -1.584 174.455 176.300 -0.436 0.000 0.970 4 R CA -0.369 55.595 56.100 -0.227 0.000 0.946 4 R CB 1.415 31.652 30.300 -0.105 0.000 1.127 4 R HN 0.675 nan 8.270 nan 0.000 0.473 5 Y N -0.031 120.265 120.300 -0.005 0.000 2.553 5 Y HA 0.450 4.996 4.550 -0.007 0.000 0.347 5 Y C -0.152 175.826 175.900 0.130 0.000 1.019 5 Y CA -1.094 57.034 58.100 0.046 0.000 1.032 5 Y CB 1.982 40.452 38.460 0.018 0.000 1.284 5 Y HN 0.291 nan 8.280 nan 0.000 0.466 6 V N 0.144 120.256 119.914 0.330 0.000 2.864 6 V HA 0.633 4.748 4.120 -0.007 0.000 0.314 6 V C -0.844 175.398 176.094 0.247 0.000 1.073 6 V CA -1.271 61.191 62.300 0.270 0.000 0.956 6 V CB 1.902 33.799 31.823 0.123 0.000 1.023 6 V HN 0.648 nan 8.190 nan 0.000 0.435 7 L N 3.419 124.673 121.223 0.052 0.000 2.477 7 L HA 0.594 4.930 4.340 -0.007 0.000 0.272 7 L C 1.064 177.839 176.870 -0.159 0.000 1.157 7 L CA 1.275 55.915 54.840 -0.334 0.000 0.889 7 L CB 0.749 42.620 42.059 -0.312 0.000 1.158 7 L HN 0.982 nan 8.230 nan 0.000 0.473 8 A N 4.627 127.338 122.820 -0.181 0.000 1.942 8 A HA 0.259 4.575 4.320 -0.007 0.000 0.209 8 A C 0.452 177.988 177.584 -0.080 0.000 1.214 8 A CA 0.416 52.403 52.037 -0.083 0.000 0.686 8 A CB 0.046 19.015 19.000 -0.050 0.000 0.871 8 A HN 0.704 nan 8.150 nan 0.000 0.460 9 E N -0.775 119.342 120.200 -0.138 0.000 2.356 9 E HA 0.517 4.863 4.350 -0.007 0.000 0.275 9 E C -1.483 175.055 176.600 -0.103 0.000 0.904 9 E CA -0.489 55.870 56.400 -0.068 0.000 0.757 9 E CB 2.198 31.886 29.700 -0.019 0.000 1.232 9 E HN 0.404 nan 8.360 nan 0.000 0.442 10 E N 1.509 121.705 120.200 -0.007 0.000 2.304 10 E HA 0.397 4.743 4.350 -0.007 0.000 0.277 10 E C -1.856 174.770 176.600 0.043 0.000 0.898 10 E CA -0.633 55.767 56.400 -0.001 0.000 0.764 10 E CB 2.128 31.810 29.700 -0.031 0.000 1.216 10 E HN 0.197 nan 8.360 nan 0.000 0.419 11 V N 4.554 124.487 119.914 0.032 0.000 2.376 11 V HA 0.246 4.362 4.120 -0.007 0.000 0.287 11 V C -0.472 175.485 176.094 -0.228 0.000 1.015 11 V CA -0.560 61.660 62.300 -0.134 0.000 0.834 11 V CB 1.546 33.273 31.823 -0.158 0.000 1.001 11 V HN 0.754 nan 8.190 nan 0.000 0.428 12 D N 3.637 123.943 120.400 -0.156 0.000 2.398 12 D HA 0.184 4.820 4.640 -0.007 0.000 0.210 12 D C 0.576 176.985 176.300 0.182 0.000 1.094 12 D CA 0.080 54.102 54.000 0.037 0.000 0.839 12 D CB 0.297 41.146 40.800 0.082 0.000 0.963 12 D HN 0.523 nan 8.370 nan 0.000 0.506 13 F N 0.502 120.540 119.950 0.146 0.000 3.091 13 F HA -0.262 4.262 4.527 -0.006 0.000 0.288 13 F C 1.651 177.653 175.800 0.336 0.000 0.907 13 F CA 0.151 58.281 58.000 0.216 0.000 1.028 13 F CB -2.711 36.393 39.000 0.173 0.000 1.022 13 F HN -0.130 nan 8.300 nan 0.000 0.665 14 S N -1.286 114.592 115.700 0.297 0.000 2.442 14 S HA -0.038 4.428 4.470 -0.007 0.000 0.236 14 S C 1.039 175.785 174.600 0.242 0.000 1.007 14 S CA 1.102 59.463 58.200 0.269 0.000 0.965 14 S CB 0.082 63.365 63.200 0.138 0.000 0.773 14 S HN 0.553 nan 8.310 nan 0.000 0.504 15 S N -0.159 115.576 115.700 0.058 0.000 2.548 15 S HA 0.439 4.905 4.470 -0.007 0.000 0.286 15 S C -2.340 171.815 174.600 -0.742 0.000 1.098 15 S CA -1.694 56.298 58.200 -0.346 0.000 0.930 15 S CB 1.788 64.861 63.200 -0.211 0.000 1.070 15 S HN -0.116 nan 8.310 nan 0.000 0.480 16 P HA -0.070 nan 4.420 nan 0.000 0.221 16 P C 0.851 177.945 177.300 -0.343 0.000 1.145 16 P CA 0.962 63.431 63.100 -1.052 0.000 0.795 16 P CB 0.140 31.280 31.700 -0.932 0.000 0.775 17 E N 0.070 120.113 120.200 -0.262 0.000 2.338 17 E HA -0.171 4.175 4.350 -0.007 0.000 0.197 17 E C 1.877 178.465 176.600 -0.019 0.000 1.007 17 E CA 0.726 57.062 56.400 -0.107 0.000 0.849 17 E CB -0.146 29.495 29.700 -0.099 0.000 0.774 17 E HN 0.312 nan 8.360 nan 0.000 0.506 18 E N 0.683 120.888 120.200 0.008 0.000 2.204 18 E HA -0.095 4.250 4.350 -0.007 0.000 0.194 18 E C 1.851 178.625 176.600 0.290 0.000 0.989 18 E CA 0.535 57.012 56.400 0.129 0.000 0.824 18 E CB -0.115 29.666 29.700 0.136 0.000 0.756 18 E HN -0.020 nan 8.360 nan 0.000 0.477 19 V N 2.078 122.148 119.914 0.261 0.000 2.759 19 V HA -0.241 3.875 4.120 -0.007 0.000 0.256 19 V C 2.275 178.553 176.094 0.307 0.000 1.080 19 V CA 2.061 64.561 62.300 0.333 0.000 1.101 19 V CB -0.828 31.139 31.823 0.240 0.000 0.698 19 V HN 0.467 nan 8.190 nan 0.000 0.477 20 K N 0.284 120.798 120.400 0.189 0.000 2.362 20 K HA -0.133 4.183 4.320 -0.007 0.000 0.200 20 K C 1.331 178.018 176.600 0.145 0.000 1.046 20 K CA 1.423 57.794 56.287 0.140 0.000 0.952 20 K CB -0.355 32.184 32.500 0.065 0.000 0.753 20 K HN 0.406 nan 8.250 nan 0.000 0.466 21 N N 0.113 118.909 118.700 0.161 0.000 2.515 21 N HA -0.025 4.711 4.740 -0.007 0.000 0.185 21 N C -0.600 174.871 175.510 -0.066 0.000 1.109 21 N CA 0.588 53.642 53.050 0.007 0.000 0.903 21 N CB 0.060 38.470 38.487 -0.129 0.000 0.969 21 N HN 0.232 nan 8.380 nan 0.000 0.450 22 W N 0.650 122.010 121.300 0.101 0.000 2.551 22 W HA 0.426 5.080 4.660 -0.009 0.000 0.330 22 W C -0.168 176.448 176.519 0.162 0.000 1.063 22 W CA -1.032 56.339 57.345 0.043 0.000 1.222 22 W CB 0.442 29.908 29.460 0.011 0.000 1.349 22 W HN -0.036 nan 8.180 nan 0.000 0.536 23 W N 2.248 123.620 121.300 0.120 0.000 2.975 23 W HA 0.513 5.166 4.660 -0.010 0.000 0.342 23 W C -0.769 175.776 176.519 0.042 0.000 1.168 23 W CA -1.284 56.086 57.345 0.042 0.000 1.141 23 W CB 0.673 30.126 29.460 -0.012 0.000 1.445 23 W HN 0.260 nan 8.180 nan 0.000 0.560 24 N N 1.287 120.087 118.700 0.165 0.000 2.401 24 N HA 0.088 4.824 4.740 -0.007 0.000 0.255 24 N C 0.466 176.129 175.510 0.255 0.000 1.110 24 N CA 0.522 53.575 53.050 0.006 0.000 0.949 24 N CB 1.375 39.696 38.487 -0.277 0.000 1.110 24 N HN 0.617 nan 8.380 nan 0.000 0.490 25 S N 1.844 117.694 115.700 0.251 0.000 2.540 25 S HA 0.424 4.889 4.470 -0.007 0.000 0.218 25 S C 0.784 175.617 174.600 0.388 0.000 0.977 25 S CA 0.278 58.731 58.200 0.421 0.000 0.918 25 S CB -0.266 63.248 63.200 0.523 0.000 0.806 25 S HN 0.862 nan 8.310 nan 0.000 0.496 26 G N 0.287 109.315 108.800 0.379 0.000 2.347 26 G HA2 0.331 4.287 3.960 -0.007 0.000 0.341 26 G HA3 0.331 4.287 3.960 -0.007 0.000 0.341 26 G C -0.687 174.459 174.900 0.410 0.000 1.287 26 G CA -0.293 45.021 45.100 0.356 0.000 0.984 26 G HN 1.132 nan 8.290 nan 0.000 0.526 27 T N -2.988 111.767 114.554 0.336 0.000 2.841 27 T HA 0.750 5.095 4.350 -0.007 0.000 0.296 27 T C -1.553 173.376 174.700 0.382 0.000 1.166 27 T CA -0.475 61.795 62.100 0.284 0.000 1.007 27 T CB 2.588 71.559 68.868 0.171 0.000 1.253 27 T HN 1.754 nan 8.240 nan 0.000 0.511 28 W N 1.945 123.326 121.300 0.135 0.000 2.934 28 W HA 0.284 4.947 4.660 0.006 0.000 0.333 28 W C -0.552 176.039 176.519 0.119 0.000 1.035 28 W CA -0.621 56.816 57.345 0.153 0.000 1.256 28 W CB 0.894 30.511 29.460 0.261 0.000 1.306 28 W HN 1.105 nan 8.180 nan 0.000 0.430 29 Q N 1.958 121.601 119.800 -0.261 0.000 2.481 29 Q HA -0.208 4.128 4.340 -0.007 0.000 0.272 29 Q C -0.245 175.720 176.000 -0.058 0.000 1.157 29 Q CA 1.554 57.255 55.803 -0.170 0.000 0.935 29 Q CB -1.564 27.119 28.738 -0.092 0.000 1.338 29 Q HN 0.475 nan 8.270 nan 0.000 0.494 30 A N 0.220 123.011 122.820 -0.047 0.000 2.581 30 A HA 0.773 5.089 4.320 -0.007 0.000 0.290 30 A C -1.393 176.151 177.584 -0.066 0.000 1.119 30 A CA -0.408 51.590 52.037 -0.066 0.000 0.670 30 A CB 1.897 20.843 19.000 -0.090 0.000 1.280 30 A HN 0.221 nan 8.150 nan 0.000 0.425 31 E N 0.168 120.312 120.200 -0.095 0.000 2.340 31 E HA 0.638 4.984 4.350 -0.007 0.000 0.273 31 E C -1.855 174.686 176.600 -0.098 0.000 0.891 31 E CA -0.514 55.863 56.400 -0.039 0.000 0.757 31 E CB 1.368 31.064 29.700 -0.007 0.000 1.231 31 E HN 0.400 nan 8.360 nan 0.000 0.439 32 F N 1.237 121.193 119.950 0.011 0.000 2.375 32 F HA 0.457 4.975 4.527 -0.015 0.000 0.333 32 F C 1.255 177.050 175.800 -0.007 0.000 1.104 32 F CA 0.577 58.579 58.000 0.003 0.000 1.149 32 F CB 1.572 40.583 39.000 0.017 0.000 1.190 32 F HN 0.626 nan 8.300 nan 0.000 0.533 33 G N 0.208 109.131 108.800 0.205 0.000 2.494 33 G HA2 0.380 4.336 3.960 -0.007 0.000 0.270 33 G HA3 0.380 4.336 3.960 -0.007 0.000 0.270 33 G C -1.070 173.893 174.900 0.104 0.000 1.423 33 G CA -0.448 44.717 45.100 0.108 0.000 1.055 33 G HN 0.560 nan 8.290 nan 0.000 0.536 34 S N 0.559 116.292 115.700 0.056 0.000 2.779 34 S HA 0.574 5.040 4.470 -0.007 0.000 0.293 34 S C -2.474 172.142 174.600 0.028 0.000 1.150 34 S CA -1.084 57.137 58.200 0.035 0.000 1.057 34 S CB 1.058 64.275 63.200 0.027 0.000 1.021 34 S HN 0.504 nan 8.310 nan 0.000 0.485 35 P HA 0.317 nan 4.420 nan 0.000 0.275 35 P C 0.237 177.549 177.300 0.021 0.000 1.228 35 P CA -0.425 62.685 63.100 0.017 0.000 0.786 35 P CB 0.623 32.335 31.700 0.020 0.000 0.927 36 D N 1.353 121.736 120.400 -0.028 0.000 2.097 36 D HA -0.071 4.565 4.640 -0.007 0.000 0.197 36 D C 0.430 176.705 176.300 -0.042 0.000 0.984 36 D CA 1.278 55.231 54.000 -0.077 0.000 0.826 36 D CB -0.320 40.184 40.800 -0.492 0.000 0.973 36 D HN 0.383 nan 8.370 nan 0.000 0.460 37 I N 0.195 120.717 120.570 -0.080 0.000 2.569 37 I HA 0.350 4.516 4.170 -0.007 0.000 0.290 37 I C -0.695 175.422 176.117 -0.001 0.000 1.088 37 I CA -0.848 60.425 61.300 -0.045 0.000 1.047 37 I CB 2.383 40.342 38.000 -0.068 0.000 1.237 37 I HN 0.078 nan 8.210 nan 0.000 0.421 38 E N 4.002 124.208 120.200 0.010 0.000 2.430 38 E HA 0.290 4.635 4.350 -0.007 0.000 0.279 38 E C -1.847 174.821 176.600 0.114 0.000 1.003 38 E CA -0.975 55.470 56.400 0.075 0.000 0.801 38 E CB 1.590 31.336 29.700 0.077 0.000 1.313 38 E HN 0.438 nan 8.360 nan 0.000 0.459 39 W N 2.290 123.584 121.300 -0.011 0.000 2.218 39 W HA 0.338 4.993 4.660 -0.008 0.000 0.326 39 W C -0.378 176.150 176.519 0.016 0.000 1.276 39 W CA 0.052 57.391 57.345 -0.011 0.000 1.210 39 W CB 0.938 30.410 29.460 0.021 0.000 1.143 39 W HN 0.505 nan 8.180 nan 0.000 0.563 40 N N 3.203 121.496 118.700 -0.678 0.000 2.399 40 N HA 0.253 4.989 4.740 -0.007 0.000 0.284 40 N C 0.337 174.985 175.510 -1.437 0.000 1.025 40 N CA -0.049 52.568 53.050 -0.722 0.000 0.885 40 N CB 1.826 40.161 38.487 -0.253 0.000 1.339 40 N HN 0.718 nan 8.380 nan 0.000 0.487 41 G N 2.005 109.960 108.800 -1.407 0.000 2.939 41 G HA2 -0.009 3.946 3.960 -0.007 0.000 0.210 41 G HA3 -0.009 3.946 3.960 -0.007 0.000 0.210 41 G C 0.861 175.432 174.900 -0.549 0.000 1.160 41 G CA 0.249 44.604 45.100 -1.243 0.000 0.770 41 G HN 0.641 nan 8.290 nan 0.000 0.543 42 E N -0.093 119.819 120.200 -0.479 0.000 2.099 42 E HA 0.079 4.424 4.350 -0.007 0.000 0.191 42 E C 0.443 176.704 176.600 -0.565 0.000 0.962 42 E CA -0.087 56.101 56.400 -0.354 0.000 0.826 42 E CB 0.243 29.814 29.700 -0.216 0.000 0.788 42 E HN 0.123 nan 8.360 nan 0.000 0.461 43 V N 1.682 121.118 119.914 -0.797 0.000 2.529 43 V HA 0.163 4.278 4.120 -0.007 0.000 0.292 43 V C 1.178 176.500 176.094 -1.287 0.000 1.028 43 V CA 0.986 62.512 62.300 -1.289 0.000 1.074 43 V CB 0.345 31.241 31.823 -1.544 0.000 0.958 43 V HN 0.651 nan 8.190 nan 0.000 0.481 44 G N 5.029 112.555 108.800 -2.122 0.000 2.203 44 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.263 44 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.263 44 G C 0.361 174.987 174.900 -0.458 0.000 1.012 44 G CA 0.261 44.711 45.100 -1.084 0.000 0.749 44 G HN 1.292 nan 8.290 nan 0.000 0.512 45 N N -1.740 116.695 118.700 -0.441 0.000 2.708 45 N HA -0.042 4.694 4.740 -0.007 0.000 0.251 45 N C 0.703 176.162 175.510 -0.083 0.000 1.017 45 N CA 1.790 54.735 53.050 -0.175 0.000 0.742 45 N CB -1.525 36.947 38.487 -0.026 0.000 0.943 45 N HN 2.441 nan 8.380 nan 0.000 0.539 46 G N -1.999 106.644 108.800 -0.260 0.000 3.438 46 G HA2 0.515 4.471 3.960 -0.007 0.000 0.684 46 G HA3 0.515 4.471 3.960 -0.007 0.000 0.684 46 G C -0.653 174.172 174.900 -0.125 0.000 1.192 46 G CA -0.007 44.997 45.100 -0.161 0.000 1.013 46 G HN 1.239 nan 8.290 nan 0.000 0.530 47 A N 1.509 124.114 122.820 -0.359 0.000 2.606 47 A HA 0.918 5.234 4.320 -0.007 0.000 0.293 47 A C -0.874 176.400 177.584 -0.517 0.000 1.082 47 A CA -0.689 51.142 52.037 -0.345 0.000 0.685 47 A CB 1.812 20.642 19.000 -0.284 0.000 1.284 47 A HN 2.127 nan 8.150 nan 0.000 0.408 48 L N 0.995 121.645 121.223 -0.956 0.000 2.315 48 L HA 0.426 4.762 4.340 -0.007 0.000 0.283 48 L C 0.397 177.044 176.870 -0.371 0.000 1.089 48 L CA 0.426 54.776 54.840 -0.817 0.000 0.833 48 L CB 0.861 42.099 42.059 -1.368 0.000 1.170 48 L HN 0.734 nan 8.230 nan 0.000 0.442 49 Q N 4.304 123.976 119.800 -0.213 0.000 2.331 49 Q HA 0.447 4.782 4.340 -0.007 0.000 0.257 49 Q C -1.568 174.300 176.000 -0.220 0.000 0.957 49 Q CA -0.786 54.857 55.803 -0.266 0.000 0.923 49 Q CB 1.015 29.693 28.738 -0.100 0.000 1.212 49 Q HN 0.568 nan 8.270 nan 0.000 0.443 50 L N 4.257 125.331 121.223 -0.248 0.000 2.272 50 L HA 0.373 4.708 4.340 -0.007 0.000 0.289 50 L C -0.450 176.390 176.870 -0.050 0.000 1.032 50 L CA -0.279 54.545 54.840 -0.027 0.000 0.810 50 L CB 1.340 43.410 42.059 0.019 0.000 1.205 50 L HN 0.586 nan 8.230 nan 0.000 0.422 51 N N 3.269 122.017 118.700 0.080 0.000 2.439 51 N HA 0.447 5.182 4.740 -0.007 0.000 0.249 51 N C -0.503 175.043 175.510 0.059 0.000 1.003 51 N CA -0.159 52.911 53.050 0.034 0.000 0.942 51 N CB 2.018 40.531 38.487 0.043 0.000 1.115 51 N HN 0.408 nan 8.380 nan 0.000 0.505 52 V N -0.219 119.667 119.914 -0.047 0.000 3.046 52 V HA 0.677 4.792 4.120 -0.007 0.000 0.316 52 V C -0.485 175.541 176.094 -0.113 0.000 1.104 52 V CA -0.891 61.335 62.300 -0.123 0.000 1.006 52 V CB 2.390 34.121 31.823 -0.152 0.000 1.058 52 V HN 0.368 nan 8.190 nan 0.000 0.440 53 K N 3.536 123.867 120.400 -0.116 0.000 2.640 53 K HA 0.602 4.918 4.320 -0.007 0.000 0.245 53 K C -1.596 174.956 176.600 -0.079 0.000 0.962 53 K CA -0.412 55.816 56.287 -0.097 0.000 0.896 53 K CB 1.845 34.299 32.500 -0.075 0.000 1.147 53 K HN 0.673 nan 8.250 nan 0.000 0.445 54 L N 4.268 125.463 121.223 -0.047 0.000 2.287 54 L HA 0.353 4.688 4.340 -0.007 0.000 0.287 54 L C -1.619 175.233 176.870 -0.029 0.000 1.022 54 L CA -2.102 52.715 54.840 -0.039 0.000 0.814 54 L CB 1.281 43.333 42.059 -0.012 0.000 1.217 54 L HN 0.307 nan 8.230 nan 0.000 0.420 55 P HA -0.062 nan 4.420 nan 0.000 0.223 55 P C 1.062 178.344 177.300 -0.030 0.000 1.151 55 P CA 1.058 64.136 63.100 -0.036 0.000 0.787 55 P CB 0.364 32.037 31.700 -0.045 0.000 0.788 56 G N 0.842 109.611 108.800 -0.052 0.000 2.176 56 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.252 56 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.252 56 G C 0.839 175.673 174.900 -0.110 0.000 1.024 56 G CA 0.724 45.788 45.100 -0.061 0.000 0.755 56 G HN 0.556 nan 8.290 nan 0.000 0.507 57 K N -0.687 119.623 120.400 -0.150 0.000 2.334 57 K HA 0.402 4.718 4.320 -0.007 0.000 0.195 57 K C 1.253 177.665 176.600 -0.314 0.000 1.045 57 K CA 0.932 57.139 56.287 -0.135 0.000 1.004 57 K CB 0.282 32.754 32.500 -0.048 0.000 0.837 57 K HN 0.896 nan 8.250 nan 0.000 0.510 58 S N 0.338 115.776 115.700 -0.437 0.000 2.740 58 S HA 0.129 4.595 4.470 -0.007 0.000 0.300 58 S C 0.240 174.601 174.600 -0.399 0.000 1.147 58 S CA -0.366 57.631 58.200 -0.338 0.000 0.871 58 S CB 1.525 64.697 63.200 -0.046 0.000 1.173 58 S HN 0.246 nan 8.310 nan 0.000 0.510 59 D N -0.374 120.022 120.400 -0.006 0.000 2.347 59 D HA -0.045 4.590 4.640 -0.007 0.000 0.213 59 D C -0.116 176.319 176.300 0.224 0.000 0.985 59 D CA 0.173 54.270 54.000 0.161 0.000 0.879 59 D CB 0.155 41.107 40.800 0.254 0.000 0.919 59 D HN 0.545 nan 8.370 nan 0.000 0.526 60 W N 1.781 123.090 121.300 0.016 0.000 2.642 60 W HA 0.338 4.992 4.660 -0.010 0.000 0.304 60 W C -1.673 174.915 176.519 0.115 0.000 1.023 60 W CA -0.442 56.936 57.345 0.054 0.000 1.290 60 W CB 0.873 30.368 29.460 0.058 0.000 1.190 60 W HN -0.218 nan 8.180 nan 0.000 0.374 61 E N 3.679 123.835 120.200 -0.074 0.000 2.235 61 E HA 0.164 4.510 4.350 -0.007 0.000 0.252 61 E C -0.833 175.689 176.600 -0.129 0.000 0.886 61 E CA -0.360 56.030 56.400 -0.017 0.000 0.767 61 E CB 2.755 32.420 29.700 -0.060 0.000 1.205 61 E HN 0.353 nan 8.360 nan 0.000 0.421 62 E N 2.921 123.130 120.200 0.016 0.000 2.199 62 E HA 0.440 4.786 4.350 -0.007 0.000 0.269 62 E C -1.027 175.588 176.600 0.025 0.000 0.899 62 E CA -0.948 55.457 56.400 0.009 0.000 0.772 62 E CB 1.653 31.506 29.700 0.255 0.000 1.155 62 E HN 0.307 nan 8.360 nan 0.000 0.408 63 V N 1.420 121.285 119.914 -0.082 0.000 2.769 63 V HA 0.756 4.872 4.120 -0.007 0.000 0.312 63 V C -0.675 175.452 176.094 0.056 0.000 1.061 63 V CA -0.984 61.208 62.300 -0.181 0.000 0.931 63 V CB 1.820 33.167 31.823 -0.794 0.000 1.010 63 V HN 0.745 nan 8.190 nan 0.000 0.433 64 R N 1.759 122.428 120.500 0.282 0.000 2.621 64 R HA 0.845 5.180 4.340 -0.007 0.000 0.284 64 R C -1.175 175.312 176.300 0.312 0.000 0.998 64 R CA -0.440 55.829 56.100 0.282 0.000 0.895 64 R CB 2.328 32.838 30.300 0.350 0.000 1.195 64 R HN 1.151 nan 8.270 nan 0.000 0.450 65 V N 0.001 120.004 119.914 0.148 0.000 3.001 65 V HA 1.040 5.156 4.120 -0.007 0.000 0.314 65 V C -0.922 175.084 176.094 -0.147 0.000 1.099 65 V CA -0.742 61.588 62.300 0.050 0.000 0.989 65 V CB 1.822 33.720 31.823 0.125 0.000 1.040 65 V HN 0.896 nan 8.190 nan 0.000 0.434 66 A N 2.715 125.196 122.820 -0.564 0.000 2.587 66 A HA 0.977 5.292 4.320 -0.007 0.000 0.293 66 A C -0.725 175.923 177.584 -1.560 0.000 1.087 66 A CA -0.952 50.344 52.037 -1.233 0.000 0.692 66 A CB 2.266 19.938 19.000 -2.214 0.000 1.291 66 A HN 1.093 nan 8.150 nan 0.000 0.407 67 R N 0.635 120.217 120.500 -1.531 0.000 2.668 67 R HA 0.408 4.743 4.340 -0.007 0.000 0.272 67 R C -1.252 174.563 176.300 -0.809 0.000 1.019 67 R CA -0.636 54.611 56.100 -1.423 0.000 0.894 67 R CB 1.743 30.642 30.300 -2.335 0.000 1.228 67 R HN 0.807 nan 8.270 nan 0.000 0.460 68 K N 2.278 122.423 120.400 -0.424 0.000 2.270 68 K HA 0.284 4.600 4.320 -0.007 0.000 0.276 68 K C -1.028 175.268 176.600 -0.507 0.000 1.023 68 K CA 0.171 56.310 56.287 -0.246 0.000 0.955 68 K CB 0.629 33.086 32.500 -0.072 0.000 0.975 68 K HN 0.245 nan 8.250 nan 0.000 0.471 69 F N 1.608 121.500 119.950 -0.098 0.000 2.612 69 F HA 0.091 4.613 4.527 -0.008 0.000 0.332 69 F C 1.265 177.047 175.800 -0.031 0.000 1.167 69 F CA -0.781 57.172 58.000 -0.077 0.000 0.970 69 F CB 1.504 40.458 39.000 -0.077 0.000 1.234 69 F HN 0.639 nan 8.300 nan 0.000 0.453 70 E N 1.673 121.957 120.200 0.140 0.000 2.204 70 E HA -0.182 4.163 4.350 -0.007 0.000 0.195 70 E C 1.124 177.782 176.600 0.097 0.000 0.990 70 E CA 1.264 57.717 56.400 0.088 0.000 0.821 70 E CB 0.032 29.762 29.700 0.050 0.000 0.750 70 E HN 0.569 nan 8.360 nan 0.000 0.477 71 R N 0.012 120.582 120.500 0.116 0.000 2.388 71 R HA 0.163 4.499 4.340 -0.007 0.000 0.247 71 R C 1.713 178.063 176.300 0.082 0.000 0.931 71 R CA -0.230 55.918 56.100 0.080 0.000 1.082 71 R CB 0.070 30.404 30.300 0.056 0.000 1.135 71 R HN 0.101 nan 8.270 nan 0.000 0.525 72 L N 0.644 121.934 121.223 0.112 0.000 2.079 72 L HA -0.187 4.149 4.340 -0.007 0.000 0.210 72 L C 1.894 178.844 176.870 0.134 0.000 1.081 72 L CA 2.026 56.933 54.840 0.111 0.000 0.752 72 L CB -0.371 41.766 42.059 0.131 0.000 0.896 72 L HN 0.201 nan 8.230 nan 0.000 0.433 73 S N -1.995 113.771 115.700 0.109 0.000 2.547 73 S HA -0.104 4.362 4.470 -0.007 0.000 0.235 73 S C 1.502 176.157 174.600 0.091 0.000 0.980 73 S CA 0.965 59.228 58.200 0.106 0.000 0.941 73 S CB -0.494 62.754 63.200 0.080 0.000 0.763 73 S HN 0.671 nan 8.310 nan 0.000 0.532 74 E N -0.248 119.998 120.200 0.077 0.000 2.472 74 E HA 0.210 4.556 4.350 -0.007 0.000 0.196 74 E C -0.096 176.529 176.600 0.041 0.000 1.033 74 E CA -0.247 56.184 56.400 0.052 0.000 0.886 74 E CB 0.364 30.089 29.700 0.042 0.000 0.944 74 E HN 0.476 nan 8.360 nan 0.000 0.492 75 C N 0.662 119.997 119.300 0.059 0.000 2.382 75 C HA 0.277 4.732 4.460 -0.007 0.000 0.363 75 C C 1.305 176.115 174.990 -0.299 0.000 1.213 75 C CA -0.395 58.620 59.018 -0.005 0.000 2.363 75 C CB 0.843 28.635 27.740 0.086 0.000 2.397 75 C HN 0.397 nan 8.230 nan 0.000 0.573 76 E N -0.145 119.740 120.200 -0.526 0.000 2.633 76 E HA 0.321 4.667 4.350 -0.007 0.000 0.222 76 E C -0.717 175.275 176.600 -1.014 0.000 0.899 76 E CA 0.285 56.128 56.400 -0.929 0.000 1.292 76 E CB 0.613 30.171 29.700 -0.237 0.000 1.257 76 E HN 0.583 nan 8.360 nan 0.000 0.626 77 I N 1.886 122.139 120.570 -0.528 0.000 2.569 77 I HA 0.307 4.473 4.170 -0.007 0.000 0.290 77 I C -1.422 174.815 176.117 0.200 0.000 1.088 77 I CA -1.108 60.091 61.300 -0.169 0.000 1.047 77 I CB 2.277 40.090 38.000 -0.311 0.000 1.237 77 I HN -0.091 nan 8.210 nan 0.000 0.421 78 L N 6.244 127.670 121.223 0.338 0.000 2.346 78 L HA 0.628 4.964 4.340 -0.007 0.000 0.276 78 L C -0.921 176.045 176.870 0.160 0.000 1.006 78 L CA 0.187 55.187 54.840 0.265 0.000 0.817 78 L CB 1.630 43.843 42.059 0.256 0.000 1.272 78 L HN 0.566 nan 8.230 nan 0.000 0.421 79 E N 4.078 124.373 120.200 0.159 0.000 2.317 79 E HA 0.582 4.927 4.350 -0.007 0.000 0.270 79 E C -1.911 174.759 176.600 0.117 0.000 0.885 79 E CA -0.610 55.809 56.400 0.031 0.000 0.760 79 E CB 2.541 32.331 29.700 0.150 0.000 1.227 79 E HN 0.589 nan 8.360 nan 0.000 0.434 80 Y N -1.400 118.818 120.300 -0.138 0.000 2.689 80 Y HA 0.524 5.070 4.550 -0.007 0.000 0.333 80 Y C -1.556 174.270 175.900 -0.124 0.000 1.208 80 Y CA -1.253 56.813 58.100 -0.057 0.000 1.055 80 Y CB 1.244 39.698 38.460 -0.009 0.000 1.304 80 Y HN 0.193 nan 8.280 nan 0.000 0.455 81 D N 1.724 122.189 120.400 0.108 0.000 2.248 81 D HA 0.572 5.208 4.640 -0.007 0.000 0.246 81 D C -0.866 175.357 176.300 -0.128 0.000 1.027 81 D CA -0.182 53.783 54.000 -0.059 0.000 0.853 81 D CB 2.863 43.579 40.800 -0.141 0.000 1.243 81 D HN 0.604 nan 8.370 nan 0.000 0.462 82 I N 1.839 122.344 120.570 -0.109 0.000 2.433 82 I HA 0.260 4.425 4.170 -0.007 0.000 0.292 82 I C -1.058 175.075 176.117 0.026 0.000 1.001 82 I CA -0.828 60.460 61.300 -0.019 0.000 1.119 82 I CB 1.144 39.245 38.000 0.170 0.000 1.289 82 I HN 0.138 nan 8.210 nan 0.000 0.438 83 Y N 6.120 126.602 120.300 0.304 0.000 2.393 83 Y HA 0.645 5.190 4.550 -0.008 0.000 0.341 83 Y C -0.145 176.019 175.900 0.440 0.000 0.988 83 Y CA -1.220 57.083 58.100 0.339 0.000 1.078 83 Y CB 1.497 40.084 38.460 0.212 0.000 1.203 83 Y HN 0.277 nan 8.280 nan 0.000 0.453 84 I N 4.974 125.897 120.570 0.588 0.000 2.466 84 I HA 0.368 4.533 4.170 -0.007 0.000 0.289 84 I C -2.570 173.786 176.117 0.398 0.000 1.026 84 I CA -2.565 58.970 61.300 0.392 0.000 1.078 84 I CB 2.407 40.492 38.000 0.142 0.000 1.249 84 I HN 0.310 nan 8.210 nan 0.000 0.429 85 P HA -0.100 nan 4.420 nan 0.000 0.263 85 P C -0.293 177.007 177.300 0.000 0.000 1.175 85 P CA 0.158 63.301 63.100 0.073 0.000 0.761 85 P CB 0.343 32.144 31.700 0.168 0.000 0.794 86 N N 3.083 121.703 118.700 -0.132 0.000 3.243 86 N HA 0.053 4.789 4.740 -0.007 0.000 0.310 86 N C -0.540 174.947 175.510 -0.037 0.000 1.313 86 N CA -0.247 52.762 53.050 -0.068 0.000 1.204 86 N CB -0.853 37.570 38.487 -0.106 0.000 1.483 86 N HN 0.094 nan 8.380 nan 0.000 0.553 87 V N -1.327 118.596 119.914 0.015 0.000 2.637 87 V HA 0.261 4.376 4.120 -0.007 0.000 0.296 87 V C 0.689 176.803 176.094 0.033 0.000 1.046 87 V CA -0.911 61.410 62.300 0.036 0.000 1.066 87 V CB 0.643 32.525 31.823 0.097 0.000 0.968 87 V HN 0.280 nan 8.190 nan 0.000 0.483 88 E N 2.794 123.006 120.200 0.020 0.000 2.384 88 E HA 0.421 4.766 4.350 -0.007 0.000 0.266 88 E C 1.245 177.864 176.600 0.032 0.000 1.012 88 E CA 0.959 57.370 56.400 0.019 0.000 0.901 88 E CB 0.788 30.493 29.700 0.009 0.000 0.967 88 E HN 1.352 nan 8.360 nan 0.000 0.435 89 G N 2.703 111.521 108.800 0.031 0.000 2.194 89 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.236 89 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.236 89 G C -0.067 174.862 174.900 0.047 0.000 0.987 89 G CA -0.176 44.945 45.100 0.035 0.000 0.635 89 G HN 0.434 nan 8.290 nan 0.000 0.520 90 L N 1.392 122.649 121.223 0.057 0.000 2.499 90 L HA 0.561 4.897 4.340 -0.007 0.000 0.273 90 L C 0.527 177.427 176.870 0.050 0.000 1.195 90 L CA 0.693 55.571 54.840 0.064 0.000 0.882 90 L CB 0.451 42.546 42.059 0.060 0.000 1.133 90 L HN 0.322 nan 8.230 nan 0.000 0.483 91 K N 2.568 122.998 120.400 0.050 0.000 2.435 91 K HA 0.885 5.200 4.320 -0.007 0.000 0.251 91 K C -0.219 176.406 176.600 0.041 0.000 0.954 91 K CA -0.412 55.901 56.287 0.044 0.000 0.820 91 K CB 1.985 34.511 32.500 0.043 0.000 1.292 91 K HN 0.830 nan 8.250 nan 0.000 0.436 92 G N 0.830 109.651 108.800 0.036 0.000 2.331 92 G HA2 -0.058 3.898 3.960 -0.007 0.000 0.479 92 G HA3 -0.058 3.898 3.960 -0.007 0.000 0.479 92 G C -1.767 173.133 174.900 -0.001 0.000 1.262 92 G CA -0.946 44.175 45.100 0.035 0.000 1.029 92 G HN 0.572 nan 8.290 nan 0.000 0.487 93 R N -0.971 119.516 120.500 -0.022 0.000 2.686 93 R HA 0.741 5.077 4.340 -0.007 0.000 0.286 93 R C -1.303 174.906 176.300 -0.152 0.000 0.969 93 R CA -0.856 55.205 56.100 -0.065 0.000 0.898 93 R CB 1.518 31.807 30.300 -0.019 0.000 1.183 93 R HN 0.611 nan 8.270 nan 0.000 0.456 94 L N 3.225 124.299 121.223 -0.249 0.000 2.322 94 L HA 0.509 4.845 4.340 -0.007 0.000 0.279 94 L C -0.211 176.522 176.870 -0.229 0.000 1.036 94 L CA -0.099 54.550 54.840 -0.319 0.000 0.807 94 L CB 1.479 43.196 42.059 -0.569 0.000 1.226 94 L HN 0.662 nan 8.230 nan 0.000 0.433 95 R N 4.159 124.516 120.500 -0.238 0.000 2.886 95 R HA 0.289 4.625 4.340 -0.007 0.000 0.306 95 R C -2.420 173.787 176.300 -0.155 0.000 1.300 95 R CA -1.361 54.623 56.100 -0.194 0.000 1.441 95 R CB 0.385 30.535 30.300 -0.250 0.000 1.328 95 R HN 0.436 nan 8.270 nan 0.000 0.629 96 P HA 0.008 nan 4.420 nan 0.000 0.275 96 P C -1.106 176.343 177.300 0.248 0.000 1.228 96 P CA 0.201 63.352 63.100 0.084 0.000 0.786 96 P CB 0.731 32.464 31.700 0.055 0.000 0.927 97 Y N 0.358 120.705 120.300 0.078 0.000 3.036 97 Y HA 0.844 5.388 4.550 -0.009 0.000 0.302 97 Y C -1.788 174.184 175.900 0.121 0.000 1.671 97 Y CA -1.732 56.428 58.100 0.100 0.000 1.082 97 Y CB 0.135 38.664 38.460 0.115 0.000 1.632 97 Y HN 0.671 nan 8.280 nan 0.000 0.454 98 A N -0.091 122.495 122.820 -0.388 0.000 2.588 98 A HA 0.831 5.146 4.320 -0.007 0.000 0.290 98 A C -2.142 175.126 177.584 -0.526 0.000 1.136 98 A CA -0.425 51.306 52.037 -0.509 0.000 0.681 98 A CB 1.469 20.339 19.000 -0.217 0.000 1.282 98 A HN 1.114 nan 8.150 nan 0.000 0.421 99 V N 0.368 119.969 119.914 -0.521 0.000 2.808 99 V HA 0.506 4.621 4.120 -0.007 0.000 0.308 99 V C -0.778 175.037 176.094 -0.465 0.000 1.099 99 V CA -0.381 61.545 62.300 -0.624 0.000 0.920 99 V CB 1.574 32.675 31.823 -1.203 0.000 1.014 99 V HN 0.776 nan 8.190 nan 0.000 0.425 100 L N 3.343 124.328 121.223 -0.396 0.000 2.322 100 L HA 0.701 5.037 4.340 -0.007 0.000 0.279 100 L C -0.292 176.492 176.870 -0.144 0.000 1.036 100 L CA -0.231 54.479 54.840 -0.216 0.000 0.807 100 L CB 1.479 43.431 42.059 -0.178 0.000 1.226 100 L HN 0.685 nan 8.230 nan 0.000 0.433 101 N N 1.467 120.179 118.700 0.020 0.000 2.331 101 N HA 0.494 5.229 4.740 -0.007 0.000 0.280 101 N C -2.856 172.748 175.510 0.157 0.000 1.155 101 N CA -1.547 51.580 53.050 0.128 0.000 0.822 101 N CB 2.645 41.287 38.487 0.258 0.000 1.619 101 N HN 0.123 nan 8.380 nan 0.000 0.476 102 P HA 0.151 nan 4.420 nan 0.000 0.269 102 P C 0.412 177.784 177.300 0.121 0.000 1.211 102 P CA 1.057 64.243 63.100 0.145 0.000 0.781 102 P CB 0.481 32.245 31.700 0.107 0.000 0.877 103 G N 0.285 109.172 108.800 0.145 0.000 2.218 103 G HA2 -0.209 3.746 3.960 -0.007 0.000 0.216 103 G HA3 -0.209 3.746 3.960 -0.007 0.000 0.216 103 G C 0.161 175.173 174.900 0.186 0.000 0.994 103 G CA -0.143 45.033 45.100 0.127 0.000 0.637 103 G HN 0.673 nan 8.290 nan 0.000 0.505 104 W N 0.279 121.567 121.300 -0.019 0.000 6.905 104 W HA -0.219 4.437 4.660 -0.007 0.000 0.419 104 W C -0.153 176.351 176.519 -0.025 0.000 1.653 104 W CA 1.107 58.424 57.345 -0.047 0.000 1.131 104 W CB -1.326 28.100 29.460 -0.056 0.000 2.876 104 W HN 0.451 nan 8.180 nan 0.000 1.563 105 V N 3.610 123.412 119.914 -0.187 0.000 2.356 105 V HA 0.086 4.202 4.120 -0.007 0.000 0.258 105 V C 0.864 176.816 176.094 -0.236 0.000 1.065 105 V CA 0.131 62.347 62.300 -0.140 0.000 0.935 105 V CB 0.852 32.626 31.823 -0.081 0.000 1.061 105 V HN -0.018 nan 8.190 nan 0.000 0.484 106 K N 6.176 126.485 120.400 -0.152 0.000 2.339 106 K HA 0.538 4.854 4.320 -0.007 0.000 0.286 106 K C -0.227 176.363 176.600 -0.018 0.000 1.050 106 K CA -0.032 56.214 56.287 -0.069 0.000 0.956 106 K CB 0.865 33.393 32.500 0.046 0.000 0.990 106 K HN 0.753 nan 8.250 nan 0.000 0.475 107 I N -2.136 118.428 120.570 -0.009 0.000 2.646 107 I HA 0.586 4.751 4.170 -0.007 0.000 0.299 107 I C 0.656 176.835 176.117 0.103 0.000 1.036 107 I CA -0.811 60.487 61.300 -0.003 0.000 1.074 107 I CB 2.040 39.934 38.000 -0.176 0.000 1.258 107 I HN 0.713 nan 8.210 nan 0.000 0.430 108 G N 4.102 112.965 108.800 0.105 0.000 2.179 108 G HA2 -0.235 3.720 3.960 -0.007 0.000 0.257 108 G HA3 -0.235 3.720 3.960 -0.007 0.000 0.257 108 G C 0.011 175.003 174.900 0.154 0.000 1.010 108 G CA 0.054 45.228 45.100 0.123 0.000 0.736 108 G HN 0.656 nan 8.290 nan 0.000 0.513 109 L N 0.421 121.727 121.223 0.137 0.000 2.534 109 L HA 0.191 4.526 4.340 -0.007 0.000 0.271 109 L C 0.908 177.829 176.870 0.084 0.000 1.178 109 L CA 0.561 55.462 54.840 0.103 0.000 0.907 109 L CB 0.351 42.417 42.059 0.012 0.000 1.164 109 L HN 0.264 nan 8.230 nan 0.000 0.482 110 D N 2.288 122.749 120.400 0.102 0.000 3.012 110 D HA -0.246 4.390 4.640 -0.007 0.000 0.222 110 D C 0.938 177.270 176.300 0.055 0.000 1.167 110 D CA 1.154 55.200 54.000 0.076 0.000 0.854 110 D CB -0.592 40.248 40.800 0.068 0.000 1.107 110 D HN 0.612 nan 8.370 nan 0.000 0.421 111 M N -0.915 118.720 119.600 0.058 0.000 2.510 111 M HA 0.041 4.517 4.480 -0.007 0.000 0.256 111 M C 0.866 177.181 176.300 0.026 0.000 1.132 111 M CA 0.562 55.886 55.300 0.041 0.000 1.105 111 M CB 0.322 32.949 32.600 0.045 0.000 1.375 111 M HN -0.038 nan 8.290 nan 0.000 0.477 112 N N 0.968 119.679 118.700 0.019 0.000 2.517 112 N HA 0.168 4.903 4.740 -0.007 0.000 0.285 112 N C -1.027 174.481 175.510 -0.002 0.000 1.528 112 N CA -0.078 52.971 53.050 -0.001 0.000 0.892 112 N CB 0.513 38.968 38.487 -0.053 0.000 1.356 112 N HN 0.181 nan 8.380 nan 0.000 0.495 113 N N 1.672 120.375 118.700 0.006 0.000 2.518 113 N HA 0.346 5.081 4.740 -0.007 0.000 0.266 113 N C -0.207 175.307 175.510 0.006 0.000 1.196 113 N CA 0.281 53.323 53.050 -0.012 0.000 0.947 113 N CB 1.398 39.888 38.487 0.004 0.000 1.098 113 N HN 0.214 nan 8.380 nan 0.000 0.450 114 A N 1.801 124.608 122.820 -0.021 0.000 2.437 114 A HA 0.412 4.727 4.320 -0.007 0.000 0.293 114 A C -0.614 176.978 177.584 0.013 0.000 1.038 114 A CA -0.841 51.225 52.037 0.048 0.000 0.708 114 A CB 0.648 19.760 19.000 0.187 0.000 1.251 114 A HN 0.726 nan 8.150 nan 0.000 0.409 115 N N 0.821 119.561 118.700 0.068 0.000 2.497 115 N HA 0.294 5.030 4.740 -0.007 0.000 0.271 115 N C 1.488 177.081 175.510 0.138 0.000 1.142 115 N CA 0.030 53.116 53.050 0.059 0.000 0.965 115 N CB 1.678 40.194 38.487 0.049 0.000 1.077 115 N HN 0.694 nan 8.380 nan 0.000 0.462 116 V N 0.359 120.339 119.914 0.110 0.000 2.970 116 V HA -0.104 4.011 4.120 -0.007 0.000 0.260 116 V C 1.255 177.446 176.094 0.162 0.000 1.100 116 V CA 1.311 63.741 62.300 0.217 0.000 1.122 116 V CB -0.454 31.436 31.823 0.112 0.000 0.721 116 V HN 0.653 nan 8.190 nan 0.000 0.483 117 E N 1.068 121.326 120.200 0.098 0.000 2.216 117 E HA 0.010 4.355 4.350 -0.007 0.000 0.192 117 E C 1.169 177.801 176.600 0.053 0.000 0.988 117 E CA 1.071 57.508 56.400 0.063 0.000 0.834 117 E CB 0.085 29.811 29.700 0.043 0.000 0.772 117 E HN 0.566 nan 8.360 nan 0.000 0.479 118 S N 0.327 116.066 115.700 0.065 0.000 2.269 118 S HA 0.529 4.994 4.470 -0.007 0.000 0.194 118 S C -0.953 173.674 174.600 0.045 0.000 1.547 118 S CA -0.513 57.712 58.200 0.042 0.000 1.186 118 S CB 0.471 63.692 63.200 0.035 0.000 1.069 118 S HN 0.247 nan 8.310 nan 0.000 0.473 119 A N 3.256 126.078 122.820 0.004 0.000 2.435 119 A HA 0.714 5.029 4.320 -0.007 0.000 0.304 119 A C -0.354 177.154 177.584 -0.127 0.000 1.064 119 A CA -0.810 51.178 52.037 -0.082 0.000 0.727 119 A CB 0.978 19.882 19.000 -0.160 0.000 1.284 119 A HN 0.682 nan 8.150 nan 0.000 0.415 120 E N 0.327 120.427 120.200 -0.166 0.000 2.404 120 E HA 0.335 4.681 4.350 -0.007 0.000 0.261 120 E C -0.337 176.168 176.600 -0.159 0.000 1.074 120 E CA 0.241 56.560 56.400 -0.135 0.000 0.917 120 E CB 0.734 30.366 29.700 -0.112 0.000 0.965 120 E HN 0.593 nan 8.360 nan 0.000 0.433 121 I N -0.675 119.824 120.570 -0.119 0.000 2.740 121 I HA 0.666 4.832 4.170 -0.007 0.000 0.303 121 I C -0.729 175.305 176.117 -0.138 0.000 1.044 121 I CA -0.961 60.270 61.300 -0.115 0.000 1.064 121 I CB 1.650 39.590 38.000 -0.101 0.000 1.249 121 I HN 0.453 nan 8.210 nan 0.000 0.433 122 I N 3.139 123.605 120.570 -0.173 0.000 2.769 122 I HA 0.584 4.750 4.170 -0.007 0.000 0.298 122 I C -0.737 175.128 176.117 -0.419 0.000 1.128 122 I CA -0.270 60.826 61.300 -0.340 0.000 1.031 122 I CB 2.544 40.279 38.000 -0.441 0.000 1.235 122 I HN 0.924 nan 8.210 nan 0.000 0.423 123 T N 2.708 116.926 114.554 -0.561 0.000 2.797 123 T HA 0.666 5.012 4.350 -0.007 0.000 0.279 123 T C -0.972 173.298 174.700 -0.717 0.000 0.991 123 T CA -0.425 61.419 62.100 -0.426 0.000 0.979 123 T CB 1.013 69.737 68.868 -0.239 0.000 0.943 123 T HN 0.259 nan 8.240 nan 0.000 0.444 124 F N 0.928 120.886 119.950 0.014 0.000 2.539 124 F HA 0.647 5.169 4.527 -0.008 0.000 0.318 124 F C 1.072 176.872 175.800 -0.001 0.000 1.135 124 F CA -0.752 57.208 58.000 -0.067 0.000 0.915 124 F CB 1.810 40.662 39.000 -0.247 0.000 1.176 124 F HN 1.049 nan 8.300 nan 0.000 0.440 125 G N 1.436 110.319 108.800 0.138 0.000 2.249 125 G HA2 0.095 4.051 3.960 -0.007 0.000 0.273 125 G HA3 0.095 4.051 3.960 -0.007 0.000 0.273 125 G C 1.142 176.069 174.900 0.045 0.000 1.036 125 G CA 0.572 45.717 45.100 0.075 0.000 0.824 125 G HN 1.978 nan 8.290 nan 0.000 0.504 126 G N -1.512 107.300 108.800 0.019 0.000 2.196 126 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.268 126 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.268 126 G C 0.401 175.287 174.900 -0.023 0.000 0.975 126 G CA 1.398 46.492 45.100 -0.009 0.000 0.648 126 G HN 1.073 nan 8.290 nan 0.000 0.538 127 K N 0.510 120.911 120.400 0.002 0.000 2.156 127 K HA 0.535 4.850 4.320 -0.007 0.000 0.254 127 K C -0.090 176.421 176.600 -0.149 0.000 0.950 127 K CA -0.633 55.602 56.287 -0.087 0.000 0.849 127 K CB 1.708 34.148 32.500 -0.101 0.000 1.100 127 K HN 0.341 nan 8.250 nan 0.000 0.434 128 E N 1.460 121.486 120.200 -0.290 0.000 2.242 128 E HA 0.279 4.624 4.350 -0.007 0.000 0.275 128 E C -1.202 175.086 176.600 -0.520 0.000 1.002 128 E CA -0.595 55.648 56.400 -0.262 0.000 0.841 128 E CB 0.988 30.584 29.700 -0.173 0.000 1.109 128 E HN 0.331 nan 8.360 nan 0.000 0.394 129 Y N 0.362 120.604 120.300 -0.097 0.000 2.442 129 Y HA 0.322 4.867 4.550 -0.009 0.000 0.344 129 Y C 0.038 175.906 175.900 -0.053 0.000 0.976 129 Y CA -1.090 56.998 58.100 -0.019 0.000 1.040 129 Y CB 1.437 39.903 38.460 0.010 0.000 1.228 129 Y HN 0.251 nan 8.280 nan 0.000 0.451 130 R N 2.495 123.052 120.500 0.094 0.000 2.537 130 R HA 0.267 4.603 4.340 -0.007 0.000 0.280 130 R C -0.028 176.176 176.300 -0.159 0.000 1.058 130 R CA -0.283 55.759 56.100 -0.096 0.000 1.057 130 R CB 0.562 30.830 30.300 -0.053 0.000 0.973 130 R HN 0.458 nan 8.270 nan 0.000 0.438 131 R N 3.773 124.022 120.500 -0.419 0.000 2.494 131 R HA 0.315 4.650 4.340 -0.007 0.000 0.305 131 R C -1.544 174.403 176.300 -0.589 0.000 0.959 131 R CA -0.526 55.472 56.100 -0.170 0.000 0.864 131 R CB 0.902 31.242 30.300 0.067 0.000 1.159 131 R HN 0.453 nan 8.270 nan 0.000 0.446 132 F N 2.991 123.014 119.950 0.122 0.000 2.536 132 F HA 0.303 4.826 4.527 -0.007 0.000 0.322 132 F C 0.049 175.863 175.800 0.024 0.000 1.144 132 F CA -0.918 57.113 58.000 0.052 0.000 0.924 132 F CB 1.399 40.403 39.000 0.006 0.000 1.181 132 F HN 0.557 nan 8.300 nan 0.000 0.438 133 H N 2.146 121.258 119.070 0.069 0.000 2.473 133 H HA 0.761 5.313 4.556 -0.007 0.000 0.327 133 H C -1.284 173.979 175.328 -0.107 0.000 1.105 133 H CA -0.546 55.484 56.048 -0.030 0.000 1.280 133 H CB 1.362 31.116 29.762 -0.014 0.000 1.450 133 H HN 0.400 nan 8.280 nan 0.000 0.492 134 V N 6.652 126.078 119.914 -0.814 0.000 2.444 134 V HA 0.406 4.521 4.120 -0.007 0.000 0.294 134 V C -0.190 175.471 176.094 -0.721 0.000 1.022 134 V CA -0.830 61.031 62.300 -0.731 0.000 0.850 134 V CB 1.316 32.457 31.823 -1.138 0.000 0.992 134 V HN 0.750 nan 8.190 nan 0.000 0.426 135 R N 5.087 125.386 120.500 -0.335 0.000 2.476 135 R HA 0.728 5.063 4.340 -0.007 0.000 0.305 135 R C -1.750 174.517 176.300 -0.054 0.000 0.965 135 R CA -0.556 55.453 56.100 -0.150 0.000 0.867 135 R CB 1.494 31.781 30.300 -0.022 0.000 1.176 135 R HN 0.739 nan 8.270 nan 0.000 0.447 136 I N 3.619 124.197 120.570 0.014 0.000 2.447 136 I HA 0.277 4.442 4.170 -0.007 0.000 0.287 136 I C -0.308 175.920 176.117 0.184 0.000 1.023 136 I CA -0.719 60.640 61.300 0.099 0.000 1.083 136 I CB 2.249 40.319 38.000 0.117 0.000 1.245 136 I HN 0.476 nan 8.210 nan 0.000 0.434 137 E N 6.380 126.655 120.200 0.125 0.000 2.216 137 E HA 0.611 4.956 4.350 -0.007 0.000 0.279 137 E C -1.243 175.488 176.600 0.218 0.000 0.997 137 E CA -0.482 55.957 56.400 0.066 0.000 0.817 137 E CB 1.828 31.514 29.700 -0.024 0.000 1.096 137 E HN 0.423 nan 8.360 nan 0.000 0.393 138 F N -1.179 118.768 119.950 -0.005 0.000 2.715 138 F HA 0.520 5.043 4.527 -0.006 0.000 0.318 138 F C -0.859 174.958 175.800 0.027 0.000 1.141 138 F CA -1.496 56.510 58.000 0.010 0.000 0.950 138 F CB 0.773 39.775 39.000 0.004 0.000 1.374 138 F HN 0.091 nan 8.300 nan 0.000 0.477 139 D N 0.495 120.983 120.400 0.147 0.000 2.253 139 D HA 0.345 4.980 4.640 -0.007 0.000 0.249 139 D C -0.367 175.988 176.300 0.092 0.000 1.049 139 D CA -0.384 53.650 54.000 0.056 0.000 0.929 139 D CB 0.965 41.811 40.800 0.076 0.000 1.176 139 D HN 0.435 nan 8.370 nan 0.000 0.437 140 R N 0.605 121.124 120.500 0.030 0.000 2.504 140 R HA 0.130 4.465 4.340 -0.007 0.000 0.291 140 R C -0.296 176.065 176.300 0.103 0.000 0.974 140 R CA 0.605 56.743 56.100 0.065 0.000 1.077 140 R CB 0.101 30.422 30.300 0.035 0.000 0.926 140 R HN 0.281 nan 8.270 nan 0.000 0.407 141 T N 2.424 117.060 114.554 0.136 0.000 2.833 141 T HA 0.327 4.672 4.350 -0.007 0.000 0.297 141 T C -0.135 174.618 174.700 0.088 0.000 1.015 141 T CA -0.634 61.534 62.100 0.113 0.000 0.963 141 T CB 1.612 70.558 68.868 0.130 0.000 0.955 141 T HN 0.675 nan 8.240 nan 0.000 0.449 142 A N 1.979 124.840 122.820 0.067 0.000 2.498 142 A HA 0.540 4.856 4.320 -0.007 0.000 0.239 142 A C 1.606 179.225 177.584 0.058 0.000 1.068 142 A CA 0.573 52.645 52.037 0.057 0.000 0.766 142 A CB -0.648 18.380 19.000 0.046 0.000 1.003 142 A HN 1.696 nan 8.150 nan 0.000 0.497 143 G N 0.288 109.122 108.800 0.057 0.000 2.179 143 G HA2 -0.119 3.836 3.960 -0.007 0.000 0.260 143 G HA3 -0.119 3.836 3.960 -0.007 0.000 0.260 143 G C 0.541 175.480 174.900 0.067 0.000 0.977 143 G CA 0.757 45.891 45.100 0.056 0.000 0.641 143 G HN 2.309 nan 8.290 nan 0.000 0.533 144 V N -2.571 117.386 119.914 0.073 0.000 2.732 144 V HA 0.823 4.939 4.120 -0.007 0.000 0.297 144 V C 0.690 176.838 176.094 0.089 0.000 1.060 144 V CA 0.704 63.051 62.300 0.080 0.000 1.038 144 V CB 1.467 33.329 31.823 0.066 0.000 1.003 144 V HN 0.353 nan 8.190 nan 0.000 0.481 145 K N 1.242 121.703 120.400 0.103 0.000 2.590 145 K HA 0.355 4.670 4.320 -0.007 0.000 0.218 145 K C 0.037 176.711 176.600 0.123 0.000 1.536 145 K CA 0.132 56.483 56.287 0.107 0.000 1.013 145 K CB 0.652 33.205 32.500 0.088 0.000 1.265 145 K HN 0.946 nan 8.250 nan 0.000 0.603 146 E N 0.697 120.982 120.200 0.142 0.000 2.187 146 E HA 0.507 4.852 4.350 -0.007 0.000 0.268 146 E C -1.486 175.155 176.600 0.068 0.000 0.896 146 E CA -0.905 55.566 56.400 0.119 0.000 0.766 146 E CB 2.121 31.989 29.700 0.279 0.000 1.142 146 E HN -0.016 nan 8.360 nan 0.000 0.408 147 L N 3.654 124.855 121.223 -0.037 0.000 2.287 147 L HA 0.274 4.610 4.340 -0.007 0.000 0.287 147 L C -1.026 175.676 176.870 -0.280 0.000 1.022 147 L CA -0.267 54.531 54.840 -0.070 0.000 0.814 147 L CB 0.574 42.671 42.059 0.064 0.000 1.217 147 L HN 0.548 nan 8.230 nan 0.000 0.420 148 H N 6.286 125.191 119.070 -0.276 0.000 2.488 148 H HA 0.405 4.956 4.556 -0.009 0.000 0.322 148 H C -0.659 174.491 175.328 -0.296 0.000 1.078 148 H CA -0.554 55.327 56.048 -0.277 0.000 1.260 148 H CB 1.813 31.402 29.762 -0.288 0.000 1.425 148 H HN 0.521 nan 8.280 nan 0.000 0.471 149 I N 2.337 122.825 120.570 -0.136 0.000 2.321 149 I HA 0.192 4.358 4.170 -0.007 0.000 0.291 149 I C 0.724 176.723 176.117 -0.198 0.000 0.998 149 I CA -0.352 60.793 61.300 -0.259 0.000 1.227 149 I CB 1.476 39.245 38.000 -0.385 0.000 1.368 149 I HN 0.600 nan 8.210 nan 0.000 0.466 150 G N 6.200 114.820 108.800 -0.298 0.000 2.384 150 G HA2 0.512 4.467 3.960 -0.007 0.000 0.316 150 G HA3 0.512 4.467 3.960 -0.007 0.000 0.316 150 G C -0.687 174.223 174.900 0.017 0.000 1.160 150 G CA -0.280 44.746 45.100 -0.123 0.000 0.936 150 G HN 0.350 nan 8.290 nan 0.000 0.455 151 V N 3.479 123.386 119.914 -0.012 0.000 2.348 151 V HA 0.356 4.472 4.120 -0.007 0.000 0.270 151 V C -0.144 175.864 176.094 -0.143 0.000 1.037 151 V CA -0.497 61.764 62.300 -0.065 0.000 0.872 151 V CB 1.176 32.945 31.823 -0.090 0.000 1.002 151 V HN 0.483 nan 8.190 nan 0.000 0.464 152 V N 4.258 124.031 119.914 -0.235 0.000 2.531 152 V HA 0.741 4.856 4.120 -0.007 0.000 0.301 152 V C 0.620 176.488 176.094 -0.375 0.000 1.034 152 V CA -0.421 61.611 62.300 -0.446 0.000 0.865 152 V CB 1.848 33.126 31.823 -0.909 0.000 0.995 152 V HN 0.878 nan 8.190 nan 0.000 0.424 153 G N 1.788 110.405 108.800 -0.305 0.000 2.412 153 G HA2 0.587 4.542 3.960 -0.007 0.000 0.318 153 G HA3 0.587 4.542 3.960 -0.007 0.000 0.318 153 G C -1.279 173.511 174.900 -0.182 0.000 1.146 153 G CA -0.185 44.786 45.100 -0.214 0.000 0.882 153 G HN 0.649 nan 8.290 nan 0.000 0.501 154 D N -0.299 120.040 120.400 -0.101 0.000 2.421 154 D HA 0.261 4.896 4.640 -0.007 0.000 0.254 154 D C 0.112 176.472 176.300 0.100 0.000 1.238 154 D CA -0.815 53.188 54.000 0.004 0.000 0.919 154 D CB -0.058 40.773 40.800 0.052 0.000 1.152 154 D HN 0.539 nan 8.370 nan 0.000 0.552 155 H N 1.011 120.079 119.070 -0.003 0.000 2.741 155 H HA -0.216 4.337 4.556 -0.005 0.000 0.305 155 H C -0.262 175.064 175.328 -0.003 0.000 1.169 155 H CA 0.646 56.696 56.048 0.004 0.000 1.144 155 H CB -1.191 28.578 29.762 0.011 0.000 1.397 155 H HN 0.217 nan 8.280 nan 0.000 0.409 156 L N 0.796 122.036 121.223 0.029 0.000 2.321 156 L HA 0.321 4.657 4.340 -0.007 0.000 0.272 156 L C 0.392 177.287 176.870 0.041 0.000 1.050 156 L CA -0.475 54.377 54.840 0.020 0.000 0.893 156 L CB 0.635 42.669 42.059 -0.042 0.000 1.272 156 L HN 0.239 nan 8.230 nan 0.000 0.435 157 R N 3.888 124.428 120.500 0.067 0.000 2.296 157 R HA 0.317 4.652 4.340 -0.007 0.000 0.323 157 R C -1.809 174.584 176.300 0.155 0.000 1.067 157 R CA -0.041 56.103 56.100 0.074 0.000 0.946 157 R CB 0.257 30.589 30.300 0.054 0.000 0.991 157 R HN 0.654 nan 8.270 nan 0.000 0.448 158 Y N 2.897 123.178 120.300 -0.032 0.000 2.424 158 Y HA 0.205 4.753 4.550 -0.003 0.000 0.323 158 Y C -1.844 174.033 175.900 -0.039 0.000 1.174 158 Y CA -1.332 56.751 58.100 -0.028 0.000 1.060 158 Y CB 1.688 40.130 38.460 -0.030 0.000 1.314 158 Y HN 0.596 nan 8.280 nan 0.000 0.439 159 D N 4.030 124.046 120.400 -0.639 0.000 2.440 159 D HA 0.641 5.276 4.640 -0.007 0.000 0.252 159 D C -0.237 175.600 176.300 -0.771 0.000 1.180 159 D CA 0.692 54.383 54.000 -0.515 0.000 0.894 159 D CB 1.063 41.709 40.800 -0.256 0.000 1.111 159 D HN 1.040 nan 8.370 nan 0.000 0.544 160 G N 2.991 111.338 108.800 -0.754 0.000 2.336 160 G HA2 0.255 4.210 3.960 -0.007 0.000 0.286 160 G HA3 0.255 4.210 3.960 -0.007 0.000 0.286 160 G C -3.155 171.673 174.900 -0.120 0.000 1.269 160 G CA -0.801 44.021 45.100 -0.464 0.000 0.873 160 G HN 0.245 nan 8.290 nan 0.000 0.494 161 P HA 0.627 nan 4.420 nan 0.000 0.284 161 P C -0.738 176.491 177.300 -0.118 0.000 1.253 161 P CA -0.241 62.777 63.100 -0.137 0.000 0.800 161 P CB 1.575 33.111 31.700 -0.273 0.000 0.961 162 I N 2.737 123.099 120.570 -0.347 0.000 2.498 162 I HA 0.391 4.556 4.170 -0.007 0.000 0.290 162 I C -0.330 175.484 176.117 -0.504 0.000 1.032 162 I CA -0.822 60.319 61.300 -0.265 0.000 1.073 162 I CB 1.440 39.379 38.000 -0.102 0.000 1.251 162 I HN 0.157 nan 8.210 nan 0.000 0.426 163 F N 5.761 125.719 119.950 0.014 0.000 2.480 163 F HA 0.562 5.087 4.527 -0.004 0.000 0.329 163 F C 0.015 175.701 175.800 -0.189 0.000 1.091 163 F CA -0.824 57.114 58.000 -0.102 0.000 0.972 163 F CB 1.505 40.477 39.000 -0.047 0.000 1.150 163 F HN 0.059 nan 8.300 nan 0.000 0.467 164 I N 2.023 122.491 120.570 -0.170 0.000 2.441 164 I HA 0.433 4.599 4.170 -0.007 0.000 0.295 164 I C -0.773 175.193 176.117 -0.252 0.000 0.994 164 I CA -0.438 60.718 61.300 -0.239 0.000 1.144 164 I CB 1.585 39.368 38.000 -0.363 0.000 1.314 164 I HN 0.563 nan 8.210 nan 0.000 0.445 165 D N 3.909 124.276 120.400 -0.054 0.000 2.615 165 D HA 0.332 4.968 4.640 -0.007 0.000 0.267 165 D C -0.667 175.784 176.300 0.252 0.000 1.236 165 D CA -0.176 53.930 54.000 0.177 0.000 0.839 165 D CB 1.442 42.321 40.800 0.131 0.000 1.380 165 D HN 0.487 nan 8.370 nan 0.000 0.433 166 N N 0.121 118.994 118.700 0.288 0.000 2.738 166 N HA -0.124 4.611 4.740 -0.007 0.000 0.249 166 N C -0.686 174.957 175.510 0.223 0.000 1.047 166 N CA 0.428 53.609 53.050 0.219 0.000 0.707 166 N CB -1.522 37.096 38.487 0.218 0.000 0.937 166 N HN 0.172 nan 8.380 nan 0.000 0.545 167 V N 1.059 121.109 119.914 0.228 0.000 2.439 167 V HA 0.151 4.266 4.120 -0.007 0.000 0.271 167 V C 1.068 177.233 176.094 0.118 0.000 1.040 167 V CA 0.226 62.665 62.300 0.233 0.000 1.002 167 V CB 0.596 32.620 31.823 0.336 0.000 1.000 167 V HN 0.151 nan 8.190 nan 0.000 0.477 168 R N 5.144 125.692 120.500 0.080 0.000 2.561 168 R HA 0.715 5.051 4.340 -0.007 0.000 0.297 168 R C -1.382 174.853 176.300 -0.108 0.000 0.969 168 R CA -0.738 55.328 56.100 -0.056 0.000 0.879 168 R CB 2.203 32.507 30.300 0.006 0.000 1.178 168 R HN 0.561 nan 8.270 nan 0.000 0.445 169 L N 3.478 124.535 121.223 -0.277 0.000 2.362 169 L HA 0.523 4.858 4.340 -0.007 0.000 0.275 169 L C -1.222 175.479 176.870 -0.283 0.000 0.998 169 L CA -0.827 53.892 54.840 -0.201 0.000 0.820 169 L CB 1.355 43.231 42.059 -0.304 0.000 1.270 169 L HN 0.521 nan 8.230 nan 0.000 0.415 170 Y N 2.261 122.531 120.300 -0.050 0.000 2.429 170 Y HA 0.528 5.074 4.550 -0.008 0.000 0.342 170 Y C -0.093 175.823 175.900 0.027 0.000 1.004 170 Y CA -0.742 57.349 58.100 -0.015 0.000 1.075 170 Y CB 1.992 40.406 38.460 -0.076 0.000 1.214 170 Y HN 0.421 nan 8.280 nan 0.000 0.455 171 K N 1.474 122.032 120.400 0.263 0.000 2.395 171 K HA 0.669 4.985 4.320 -0.007 0.000 0.247 171 K C -0.976 175.764 176.600 0.234 0.000 0.973 171 K CA -1.230 55.185 56.287 0.214 0.000 0.828 171 K CB 1.892 34.447 32.500 0.091 0.000 1.272 171 K HN 0.558 nan 8.250 nan 0.000 0.439 172 R N 1.012 121.551 120.500 0.066 0.000 2.623 172 R HA 0.084 4.420 4.340 -0.007 0.000 0.271 172 R C -0.058 176.190 176.300 -0.087 0.000 1.043 172 R CA 0.335 56.331 56.100 -0.173 0.000 1.083 172 R CB 0.359 30.532 30.300 -0.210 0.000 0.974 172 R HN 0.724 nan 8.270 nan 0.000 0.436 173 T N 0.000 114.485 114.554 -0.115 0.000 3.816 173 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 173 T CA 0.000 62.062 62.100 -0.064 0.000 1.349 173 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 173 T HN 0.000 nan 8.240 nan 0.000 0.658