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 1svz_1_A DATA FIRST_RESID 1 DATA SEQUENCE DILMTQTPLY LPVSLGDQAS IScRSSQTIV HNNGNTYLEW YLQKPGQSPQ DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGI YYcFQGSHFP DATA SEQUENCE PTFGGGTKLE IKXXXXXXXX XXXXXXXEVQ LQQSGPELKK PGETVKIScK DATA SEQUENCE ATNYAFTDYS MHWVKQAPGG DLKYVGWINT ETDEPTFADD FKGRFAFSLD DATA SEQUENCE TSTSTAFLQI NNLKNEDTAT YFcVRDRHDY GEIFTYWGQG TTVTVSS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.015 54.000 0.025 0.000 0.868 1 D CB 0.000 40.817 40.800 0.028 0.000 0.688 2 I N 3.058 123.632 120.570 0.007 0.000 2.297 2 I HA 0.279 4.455 4.170 0.011 0.000 0.291 2 I C 0.025 176.146 176.117 0.006 0.000 1.033 2 I CA -0.638 60.665 61.300 0.006 0.000 1.253 2 I CB 1.473 39.469 38.000 -0.006 0.000 1.396 2 I HN 0.141 nan 8.210 nan 0.000 0.476 3 L N 7.423 128.661 121.223 0.025 0.000 2.331 3 L HA 0.340 4.686 4.340 0.011 0.000 0.278 3 L C -0.380 176.511 176.870 0.035 0.000 1.106 3 L CA -0.338 54.526 54.840 0.040 0.000 0.824 3 L CB 0.817 42.905 42.059 0.048 0.000 1.142 3 L HN 0.534 nan 8.230 nan 0.000 0.443 4 M N 4.174 123.800 119.600 0.044 0.000 2.044 4 M HA 0.258 4.745 4.480 0.011 0.000 0.333 4 M C -0.490 175.856 176.300 0.078 0.000 1.004 4 M CA -0.330 54.993 55.300 0.038 0.000 0.954 4 M CB 0.909 33.513 32.600 0.007 0.000 1.468 4 M HN 0.385 nan 8.290 nan 0.000 0.414 5 T N 3.204 117.808 114.554 0.082 0.000 2.753 5 T HA 0.339 4.695 4.350 0.011 0.000 0.297 5 T C 0.033 174.801 174.700 0.114 0.000 0.981 5 T CA -0.317 61.841 62.100 0.095 0.000 0.956 5 T CB 0.965 69.883 68.868 0.083 0.000 0.936 5 T HN 0.511 nan 8.240 nan 0.000 0.463 6 Q N 2.895 122.772 119.800 0.129 0.000 2.290 6 Q HA 0.534 4.881 4.340 0.011 0.000 0.259 6 Q C -0.508 175.579 176.000 0.145 0.000 0.941 6 Q CA -0.631 55.268 55.803 0.160 0.000 0.912 6 Q CB 0.882 29.728 28.738 0.180 0.000 1.244 6 Q HN 0.782 nan 8.270 nan 0.000 0.441 7 T N 1.439 116.083 114.554 0.150 0.000 2.912 7 T HA 0.687 5.044 4.350 0.011 0.000 0.299 7 T C -2.786 171.977 174.700 0.105 0.000 1.052 7 T CA -1.796 60.373 62.100 0.115 0.000 0.996 7 T CB 1.935 70.858 68.868 0.092 0.000 1.070 7 T HN 0.380 nan 8.240 nan 0.000 0.465 8 P HA 0.396 nan 4.420 nan 0.000 0.281 8 P C 0.524 177.888 177.300 0.107 0.000 1.264 8 P CA -0.771 62.382 63.100 0.088 0.000 0.824 8 P CB 1.258 33.004 31.700 0.076 0.000 1.092 9 L N -0.122 121.175 121.223 0.124 0.000 2.201 9 L HA 0.026 4.372 4.340 0.011 0.000 0.212 9 L C 0.802 177.803 176.870 0.219 0.000 1.105 9 L CA 1.700 56.627 54.840 0.145 0.000 0.775 9 L CB -0.927 41.211 42.059 0.132 0.000 0.913 9 L HN 0.411 nan 8.230 nan 0.000 0.440 10 Y N -1.397 118.921 120.300 0.031 0.000 2.457 10 Y HA 0.549 5.106 4.550 0.011 0.000 0.343 10 Y C -1.228 174.684 175.900 0.020 0.000 0.994 10 Y CA -1.623 56.493 58.100 0.026 0.000 1.031 10 Y CB 1.759 40.233 38.460 0.023 0.000 1.246 10 Y HN -0.258 nan 8.280 nan 0.000 0.449 11 L N 8.626 129.698 121.223 -0.251 0.000 2.485 11 L HA 0.627 4.973 4.340 0.011 0.000 0.260 11 L C -2.989 173.750 176.870 -0.218 0.000 0.998 11 L CA -2.136 52.619 54.840 -0.142 0.000 0.883 11 L CB 1.468 43.462 42.059 -0.108 0.000 1.196 11 L HN 0.343 nan 8.230 nan 0.000 0.443 12 P HA 0.513 nan 4.420 nan 0.000 0.286 12 P C -1.272 176.002 177.300 -0.044 0.000 1.269 12 P CA -0.230 62.833 63.100 -0.062 0.000 0.787 12 P CB 1.443 33.193 31.700 0.083 0.000 0.920 13 V N -0.202 119.682 119.914 -0.050 0.000 3.216 13 V HA 0.678 4.805 4.120 0.011 0.000 0.302 13 V C -0.670 175.406 176.094 -0.031 0.000 1.286 13 V CA -0.843 61.432 62.300 -0.043 0.000 1.048 13 V CB 2.077 33.862 31.823 -0.064 0.000 1.081 13 V HN 0.281 nan 8.190 nan 0.000 0.442 14 S N 2.014 117.696 115.700 -0.029 0.000 2.509 14 S HA 0.737 5.213 4.470 0.011 0.000 0.297 14 S C -0.155 174.426 174.600 -0.031 0.000 1.118 14 S CA -0.693 57.493 58.200 -0.023 0.000 1.074 14 S CB 1.269 64.458 63.200 -0.018 0.000 1.038 14 S HN 0.732 nan 8.310 nan 0.000 0.498 15 L N 2.119 123.326 121.223 -0.026 0.000 2.529 15 L HA 0.210 4.556 4.340 0.011 0.000 0.287 15 L C 1.667 178.514 176.870 -0.038 0.000 1.241 15 L CA 0.793 55.614 54.840 -0.031 0.000 0.857 15 L CB -0.423 41.624 42.059 -0.021 0.000 1.113 15 L HN 1.069 nan 8.230 nan 0.000 0.504 16 G N 0.674 109.444 108.800 -0.050 0.000 2.299 16 G HA2 -0.232 3.734 3.960 0.011 0.000 0.237 16 G HA3 -0.232 3.734 3.960 0.011 0.000 0.237 16 G C 0.144 175.006 174.900 -0.063 0.000 1.027 16 G CA 0.027 45.095 45.100 -0.053 0.000 0.619 16 G HN 0.637 nan 8.290 nan 0.000 0.513 17 D N 1.348 121.710 120.400 -0.063 0.000 2.360 17 D HA 0.467 5.113 4.640 0.011 0.000 0.242 17 D C 0.936 177.179 176.300 -0.095 0.000 1.184 17 D CA 0.120 54.078 54.000 -0.069 0.000 0.930 17 D CB 0.406 41.169 40.800 -0.060 0.000 1.161 17 D HN 0.551 nan 8.370 nan 0.000 0.447 18 Q N -0.527 119.216 119.800 -0.096 0.000 2.260 18 Q HA 0.638 4.985 4.340 0.011 0.000 0.238 18 Q C -0.838 175.085 176.000 -0.129 0.000 0.948 18 Q CA -0.720 55.010 55.803 -0.121 0.000 0.895 18 Q CB 1.578 30.253 28.738 -0.105 0.000 1.218 18 Q HN 0.488 nan 8.270 nan 0.000 0.470 19 A N 0.951 123.672 122.820 -0.166 0.000 2.488 19 A HA 0.679 5.005 4.320 0.011 0.000 0.298 19 A C -1.227 176.236 177.584 -0.202 0.000 1.044 19 A CA -0.597 51.334 52.037 -0.176 0.000 0.693 19 A CB 1.850 20.722 19.000 -0.212 0.000 1.272 19 A HN 0.535 nan 8.150 nan 0.000 0.402 20 S N 0.927 116.524 115.700 -0.171 0.000 2.538 20 S HA 0.758 5.234 4.470 0.011 0.000 0.288 20 S C -0.823 173.683 174.600 -0.156 0.000 1.108 20 S CA -0.326 57.770 58.200 -0.173 0.000 0.971 20 S CB 1.157 64.290 63.200 -0.112 0.000 1.041 20 S HN 0.571 nan 8.310 nan 0.000 0.483 21 I N 1.797 122.248 120.570 -0.198 0.000 2.582 21 I HA 0.463 4.640 4.170 0.011 0.000 0.292 21 I C -0.276 175.871 176.117 0.050 0.000 1.066 21 I CA -0.334 60.911 61.300 -0.092 0.000 1.053 21 I CB 2.319 40.223 38.000 -0.159 0.000 1.241 21 I HN 0.469 nan 8.210 nan 0.000 0.421 22 S N 3.490 119.304 115.700 0.189 0.000 2.607 22 S HA 0.631 5.107 4.470 0.011 0.000 0.303 22 S C -1.256 173.571 174.600 0.377 0.000 1.086 22 S CA -0.565 57.809 58.200 0.290 0.000 0.995 22 S CB 2.191 65.485 63.200 0.157 0.000 1.084 22 S HN 0.721 nan 8.310 nan 0.000 0.507 23 c N 2.376 121.201 118.600 0.375 0.000 2.701 23 c HA 0.721 5.298 4.570 0.011 0.000 0.336 23 c C -0.845 173.391 174.090 0.243 0.000 1.123 23 c CA -0.604 55.879 56.329 0.257 0.000 1.326 23 c CB 0.775 43.356 42.510 0.120 0.000 1.833 23 c HN 1.032 nan 8.230 nan 0.000 0.473 24 R N 3.780 124.380 120.500 0.167 0.000 2.480 24 R HA 0.667 5.014 4.340 0.011 0.000 0.306 24 R C -0.157 176.219 176.300 0.126 0.000 0.958 24 R CA 0.021 56.210 56.100 0.149 0.000 0.861 24 R CB 1.607 31.964 30.300 0.096 0.000 1.171 24 R HN 0.926 nan 8.270 nan 0.000 0.445 25 S N 1.901 117.693 115.700 0.152 0.000 2.585 25 S HA 0.105 4.581 4.470 0.011 0.000 0.277 25 S C 1.021 175.667 174.600 0.077 0.000 1.241 25 S CA -0.373 57.885 58.200 0.096 0.000 1.041 25 S CB 1.801 65.063 63.200 0.104 0.000 0.987 25 S HN 0.736 nan 8.310 nan 0.000 0.512 26 S N 1.216 116.948 115.700 0.054 0.000 2.481 26 S HA 0.065 4.541 4.470 0.011 0.000 0.231 26 S C 0.467 175.093 174.600 0.044 0.000 0.996 26 S CA 0.059 58.286 58.200 0.045 0.000 0.942 26 S CB -0.506 62.717 63.200 0.037 0.000 0.768 26 S HN 0.819 nan 8.310 nan 0.000 0.520 27 Q N -0.067 119.766 119.800 0.055 0.000 2.511 27 Q HA 0.387 4.734 4.340 0.011 0.000 0.289 27 Q C -1.005 175.051 176.000 0.093 0.000 1.021 27 Q CA -0.652 55.186 55.803 0.058 0.000 0.785 27 Q CB 1.736 30.498 28.738 0.041 0.000 1.472 27 Q HN 0.216 nan 8.270 nan 0.000 0.411 28 T N 0.161 114.773 114.554 0.097 0.000 2.900 28 T HA 0.304 4.661 4.350 0.011 0.000 0.307 28 T C 0.565 175.376 174.700 0.185 0.000 1.065 28 T CA -0.079 62.100 62.100 0.132 0.000 1.105 28 T CB 0.077 69.007 68.868 0.104 0.000 0.979 28 T HN 0.532 nan 8.240 nan 0.000 0.544 29 I N 2.019 122.674 120.570 0.142 0.000 3.569 29 I HA 0.457 4.634 4.170 0.011 0.000 0.334 29 I C -0.424 175.664 176.117 -0.049 0.000 1.570 29 I CA -0.888 60.419 61.300 0.010 0.000 1.082 29 I CB 0.425 38.339 38.000 -0.145 0.000 1.323 29 I HN 0.187 nan 8.210 nan 0.000 0.489 30 V N 2.190 122.146 119.914 0.071 0.000 2.649 30 V HA 0.194 4.321 4.120 0.011 0.000 0.292 30 V C 0.388 176.529 176.094 0.078 0.000 1.055 30 V CA -0.209 62.115 62.300 0.040 0.000 1.023 30 V CB 1.015 32.876 31.823 0.063 0.000 0.992 30 V HN 0.418 nan 8.190 nan 0.000 0.480 31 H N 3.935 122.976 119.070 -0.049 0.000 2.505 31 H HA 0.136 4.698 4.556 0.011 0.000 0.351 31 H C 1.057 176.437 175.328 0.087 0.000 1.151 31 H CA -0.101 55.971 56.048 0.040 0.000 1.339 31 H CB 1.309 31.142 29.762 0.118 0.000 1.483 31 H HN 0.842 nan 8.280 nan 0.000 0.558 32 N N 2.354 120.924 118.700 -0.216 0.000 2.334 32 N HA -0.257 4.489 4.740 0.011 0.000 0.187 32 N C 0.759 176.345 175.510 0.128 0.000 1.016 32 N CA 1.534 54.555 53.050 -0.048 0.000 0.879 32 N CB -0.303 38.112 38.487 -0.120 0.000 0.965 32 N HN 0.599 nan 8.380 nan 0.000 0.438 33 N N -1.014 117.943 118.700 0.428 0.000 2.461 33 N HA 0.107 4.853 4.740 0.011 0.000 0.188 33 N C 1.259 176.861 175.510 0.153 0.000 1.134 33 N CA 0.631 53.858 53.050 0.295 0.000 0.878 33 N CB -0.150 38.525 38.487 0.312 0.000 0.972 33 N HN 0.443 nan 8.380 nan 0.000 0.456 34 G N -0.648 108.227 108.800 0.125 0.000 2.258 34 G HA2 -0.291 3.675 3.960 0.011 0.000 0.233 34 G HA3 -0.291 3.675 3.960 0.011 0.000 0.233 34 G C -0.236 174.645 174.900 -0.030 0.000 1.006 34 G CA -0.003 45.121 45.100 0.040 0.000 0.620 34 G HN 0.561 nan 8.290 nan 0.000 0.511 35 N N 0.571 119.212 118.700 -0.099 0.000 2.513 35 N HA 0.511 5.258 4.740 0.011 0.000 0.274 35 N C -0.619 174.629 175.510 -0.438 0.000 1.189 35 N CA 0.462 53.300 53.050 -0.354 0.000 0.975 35 N CB 0.754 38.835 38.487 -0.677 0.000 1.157 35 N HN 0.089 nan 8.380 nan 0.000 0.465 36 T N 2.138 116.413 114.554 -0.465 0.000 2.842 36 T HA 0.190 4.547 4.350 0.011 0.000 0.308 36 T C -0.810 173.601 174.700 -0.481 0.000 1.041 36 T CA -0.365 61.525 62.100 -0.351 0.000 0.964 36 T CB -0.091 68.694 68.868 -0.140 0.000 0.972 36 T HN 0.319 nan 8.240 nan 0.000 0.460 37 Y N 3.407 123.583 120.300 -0.206 0.000 2.735 37 Y HA 0.398 4.954 4.550 0.010 0.000 0.354 37 Y C 0.171 175.878 175.900 -0.323 0.000 1.288 37 Y CA -0.942 57.022 58.100 -0.227 0.000 1.836 37 Y CB -0.277 38.032 38.460 -0.252 0.000 1.920 37 Y HN 0.465 nan 8.280 nan 0.000 0.438 38 L N 2.259 123.320 121.223 -0.270 0.000 2.287 38 L HA 0.498 4.844 4.340 0.011 0.000 0.287 38 L C -0.543 176.164 176.870 -0.271 0.000 1.022 38 L CA -0.154 54.423 54.840 -0.438 0.000 0.814 38 L CB 0.827 42.407 42.059 -0.798 0.000 1.217 38 L HN 0.330 nan 8.230 nan 0.000 0.420 39 E N 3.547 123.599 120.200 -0.245 0.000 2.299 39 E HA 0.389 4.746 4.350 0.011 0.000 0.265 39 E C -1.822 174.504 176.600 -0.456 0.000 0.911 39 E CA -0.638 55.611 56.400 -0.251 0.000 0.789 39 E CB 1.799 31.338 29.700 -0.267 0.000 1.246 39 E HN 0.495 nan 8.360 nan 0.000 0.427 40 W N 0.904 121.999 121.300 -0.342 0.000 2.739 40 W HA 0.398 5.065 4.660 0.012 0.000 0.331 40 W C -1.056 175.210 176.519 -0.422 0.000 1.049 40 W CA -0.440 56.780 57.345 -0.208 0.000 1.234 40 W CB 1.114 30.555 29.460 -0.031 0.000 1.404 40 W HN 0.434 nan 8.180 nan 0.000 0.477 41 Y N 2.978 123.477 120.300 0.332 0.000 2.524 41 Y HA 0.657 5.213 4.550 0.010 0.000 0.344 41 Y C -0.495 175.417 175.900 0.020 0.000 1.012 41 Y CA -1.427 56.722 58.100 0.082 0.000 1.068 41 Y CB 1.616 40.062 38.460 -0.023 0.000 1.249 41 Y HN 0.164 nan 8.280 nan 0.000 0.468 42 L N 2.805 123.990 121.223 -0.062 0.000 2.356 42 L HA 0.524 4.870 4.340 0.011 0.000 0.277 42 L C -0.969 175.723 176.870 -0.297 0.000 0.996 42 L CA -0.715 53.895 54.840 -0.384 0.000 0.822 42 L CB 1.870 43.624 42.059 -0.509 0.000 1.256 42 L HN 0.743 nan 8.230 nan 0.000 0.413 43 Q N 4.484 124.127 119.800 -0.262 0.000 2.381 43 Q HA 0.392 4.738 4.340 0.011 0.000 0.263 43 Q C -1.016 174.881 176.000 -0.173 0.000 1.030 43 Q CA -0.601 55.072 55.803 -0.218 0.000 0.772 43 Q CB 0.956 29.618 28.738 -0.127 0.000 1.232 43 Q HN 0.659 nan 8.270 nan 0.000 0.476 44 K N 3.951 124.259 120.400 -0.153 0.000 2.202 44 K HA 0.284 4.611 4.320 0.011 0.000 0.264 44 K C -2.397 174.170 176.600 -0.055 0.000 1.010 44 K CA -1.698 54.532 56.287 -0.095 0.000 0.940 44 K CB 0.328 32.786 32.500 -0.070 0.000 0.983 44 K HN 0.438 nan 8.250 nan 0.000 0.475 45 P HA -0.077 nan 4.420 nan 0.000 0.261 45 P C 0.251 177.552 177.300 0.001 0.000 1.183 45 P CA 0.914 64.011 63.100 -0.005 0.000 0.761 45 P CB 0.304 32.006 31.700 0.004 0.000 0.785 46 G N 1.759 110.567 108.800 0.013 0.000 2.176 46 G HA2 -0.240 3.727 3.960 0.011 0.000 0.252 46 G HA3 -0.240 3.727 3.960 0.011 0.000 0.252 46 G C -0.125 174.788 174.900 0.021 0.000 1.024 46 G CA -0.198 44.915 45.100 0.022 0.000 0.755 46 G HN 0.581 nan 8.290 nan 0.000 0.507 47 Q N -1.076 118.729 119.800 0.008 0.000 2.615 47 Q HA 0.676 5.023 4.340 0.011 0.000 0.298 47 Q C 0.106 176.089 176.000 -0.029 0.000 1.023 47 Q CA -0.363 55.437 55.803 -0.005 0.000 0.768 47 Q CB 1.641 30.354 28.738 -0.043 0.000 1.500 47 Q HN 0.655 nan 8.270 nan 0.000 0.441 48 S N -0.214 115.446 115.700 -0.067 0.000 2.672 48 S HA 0.595 5.072 4.470 0.011 0.000 0.276 48 S C -2.541 171.704 174.600 -0.593 0.000 1.207 48 S CA -1.190 56.855 58.200 -0.260 0.000 1.002 48 S CB 0.859 64.012 63.200 -0.078 0.000 0.998 48 S HN 0.208 nan 8.310 nan 0.000 0.542 49 P HA 0.194 nan 4.420 nan 0.000 0.269 49 P C -0.987 175.639 177.300 -1.123 0.000 1.215 49 P CA -0.187 62.191 63.100 -1.203 0.000 0.780 49 P CB 0.219 30.742 31.700 -1.961 0.000 0.898 50 Q N 1.158 120.608 119.800 -0.584 0.000 2.372 50 Q HA 0.591 4.937 4.340 0.011 0.000 0.273 50 Q C -1.276 174.665 176.000 -0.099 0.000 1.078 50 Q CA -1.287 54.310 55.803 -0.342 0.000 0.806 50 Q CB 1.287 29.909 28.738 -0.195 0.000 1.332 50 Q HN 0.146 nan 8.270 nan 0.000 0.435 51 L N 3.131 124.293 121.223 -0.102 0.000 2.410 51 L HA 0.173 4.520 4.340 0.011 0.000 0.273 51 L C -0.483 176.269 176.870 -0.196 0.000 1.144 51 L CA 0.404 55.130 54.840 -0.190 0.000 0.863 51 L CB 0.360 42.099 42.059 -0.534 0.000 1.140 51 L HN 0.960 nan 8.230 nan 0.000 0.463 52 L N 5.009 126.150 121.223 -0.136 0.000 2.515 52 L HA 0.329 4.676 4.340 0.011 0.000 0.202 52 L C -0.021 176.883 176.870 0.057 0.000 1.056 52 L CA 0.022 54.820 54.840 -0.071 0.000 0.847 52 L CB 0.249 42.191 42.059 -0.195 0.000 1.131 52 L HN 0.437 nan 8.230 nan 0.000 0.484 53 I N -0.239 120.371 120.570 0.066 0.000 2.582 53 I HA 0.296 4.473 4.170 0.011 0.000 0.292 53 I C -1.192 174.997 176.117 0.120 0.000 1.066 53 I CA -0.582 60.788 61.300 0.117 0.000 1.053 53 I CB 1.997 40.109 38.000 0.188 0.000 1.241 53 I HN 0.009 nan 8.210 nan 0.000 0.421 54 Y N 2.398 122.714 120.300 0.026 0.000 2.576 54 Y HA 0.540 5.097 4.550 0.010 0.000 0.346 54 Y C 0.227 176.128 175.900 0.002 0.000 1.018 54 Y CA -1.606 56.483 58.100 -0.017 0.000 1.050 54 Y CB 1.118 39.573 38.460 -0.008 0.000 1.280 54 Y HN 0.550 nan 8.280 nan 0.000 0.474 55 K N 2.160 122.593 120.400 0.055 0.000 3.156 55 K HA -0.242 4.085 4.320 0.011 0.000 0.266 55 K C 0.235 176.758 176.600 -0.128 0.000 0.966 55 K CA 0.949 57.182 56.287 -0.091 0.000 0.719 55 K CB -1.370 31.087 32.500 -0.071 0.000 1.333 55 K HN 0.912 nan 8.250 nan 0.000 0.468 56 V N -3.448 116.418 119.914 -0.080 0.000 0.449 56 V HA -0.453 3.673 4.120 0.011 0.000 0.092 56 V C 1.058 177.201 176.094 0.082 0.000 2.531 56 V CA 2.612 64.935 62.300 0.038 0.000 3.708 56 V CB -1.386 30.504 31.823 0.112 0.000 0.981 56 V HN 0.797 nan 8.190 nan 0.000 1.031 57 S N -1.638 114.039 115.700 -0.039 0.000 2.893 57 S HA 0.286 4.763 4.470 0.011 0.000 0.258 57 S C -0.013 174.505 174.600 -0.138 0.000 1.034 57 S CA -0.091 58.084 58.200 -0.042 0.000 1.167 57 S CB 0.164 63.353 63.200 -0.018 0.000 1.137 57 S HN 0.672 nan 8.310 nan 0.000 0.650 58 N N 2.584 121.084 118.700 -0.333 0.000 2.426 58 N HA 0.291 5.038 4.740 0.011 0.000 0.275 58 N C -0.684 174.627 175.510 -0.332 0.000 1.019 58 N CA -0.311 52.455 53.050 -0.473 0.000 0.941 58 N CB 1.120 38.991 38.487 -1.026 0.000 1.123 58 N HN 0.274 nan 8.380 nan 0.000 0.486 59 R N 1.416 121.877 120.500 -0.065 0.000 2.389 59 R HA 0.143 4.490 4.340 0.011 0.000 0.295 59 R C 0.138 176.601 176.300 0.272 0.000 1.075 59 R CA -0.408 55.750 56.100 0.097 0.000 1.005 59 R CB 0.493 30.847 30.300 0.090 0.000 0.987 59 R HN 0.423 nan 8.270 nan 0.000 0.452 60 F N 2.103 122.163 119.950 0.182 0.000 2.545 60 F HA -0.040 4.494 4.527 0.012 0.000 0.348 60 F C 0.622 176.483 175.800 0.102 0.000 1.163 60 F CA -0.288 57.828 58.000 0.195 0.000 1.331 60 F CB 0.665 39.715 39.000 0.083 0.000 1.138 60 F HN 0.539 nan 8.300 nan 0.000 0.602 61 S N 3.050 118.315 115.700 -0.726 0.000 2.546 61 S HA 0.379 4.855 4.470 0.011 0.000 0.290 61 S C 0.974 175.354 174.600 -0.367 0.000 1.290 61 S CA -0.065 57.827 58.200 -0.514 0.000 1.069 61 S CB 0.220 63.049 63.200 -0.618 0.000 0.846 61 S HN 1.933 nan 8.310 nan 0.000 0.495 62 G N 1.551 110.269 108.800 -0.137 0.000 2.199 62 G HA2 -0.245 3.721 3.960 0.011 0.000 0.254 62 G HA3 -0.245 3.721 3.960 0.011 0.000 0.254 62 G C 0.071 174.988 174.900 0.029 0.000 0.982 62 G CA -0.078 44.995 45.100 -0.045 0.000 0.632 62 G HN 1.205 nan 8.290 nan 0.000 0.529 63 V N 3.810 123.757 119.914 0.054 0.000 2.530 63 V HA 0.437 4.564 4.120 0.011 0.000 0.282 63 V C -0.944 175.237 176.094 0.144 0.000 1.048 63 V CA -1.048 61.309 62.300 0.095 0.000 0.997 63 V CB 1.268 33.143 31.823 0.087 0.000 0.987 63 V HN 0.291 nan 8.190 nan 0.000 0.477 64 P HA 0.136 nan 4.420 nan 0.000 0.271 64 P C -0.077 177.353 177.300 0.216 0.000 1.218 64 P CA -0.293 62.929 63.100 0.204 0.000 0.780 64 P CB 0.699 32.517 31.700 0.196 0.000 0.901 65 D N 1.706 122.168 120.400 0.102 0.000 2.392 65 D HA -0.141 4.506 4.640 0.011 0.000 0.228 65 D C 1.254 177.562 176.300 0.012 0.000 1.003 65 D CA 0.739 54.777 54.000 0.065 0.000 0.917 65 D CB -0.462 40.354 40.800 0.026 0.000 0.890 65 D HN 0.322 nan 8.370 nan 0.000 0.532 66 R N -0.889 119.589 120.500 -0.038 0.000 2.235 66 R HA 0.071 4.418 4.340 0.011 0.000 0.213 66 R C -0.094 176.005 176.300 -0.334 0.000 1.059 66 R CA 0.336 56.306 56.100 -0.218 0.000 0.997 66 R CB -0.115 29.980 30.300 -0.341 0.000 0.884 66 R HN 0.201 nan 8.270 nan 0.000 0.462 67 F N 0.503 120.424 119.950 -0.048 0.000 2.415 67 F HA 0.227 4.761 4.527 0.011 0.000 0.348 67 F C 0.303 176.053 175.800 -0.083 0.000 1.119 67 F CA -0.632 57.322 58.000 -0.077 0.000 1.069 67 F CB 1.725 40.704 39.000 -0.035 0.000 1.124 67 F HN -0.178 nan 8.300 nan 0.000 0.472 68 S N 1.257 116.980 115.700 0.038 0.000 2.540 68 S HA 0.874 5.351 4.470 0.011 0.000 0.275 68 S C -0.630 173.933 174.600 -0.063 0.000 1.123 68 S CA -0.942 57.254 58.200 -0.006 0.000 0.907 68 S CB 1.626 64.808 63.200 -0.029 0.000 1.081 68 S HN 0.894 nan 8.310 nan 0.000 0.476 69 G N 0.790 109.575 108.800 -0.025 0.000 2.420 69 G HA2 0.736 4.702 3.960 0.011 0.000 0.331 69 G HA3 0.736 4.702 3.960 0.011 0.000 0.331 69 G C -0.501 174.443 174.900 0.073 0.000 1.168 69 G CA -0.541 44.565 45.100 0.010 0.000 0.936 69 G HN 1.450 nan 8.290 nan 0.000 0.479 70 S N -0.504 115.277 115.700 0.135 0.000 2.705 70 S HA 0.968 5.444 4.470 0.011 0.000 0.280 70 S C -0.031 174.678 174.600 0.182 0.000 1.174 70 S CA -0.053 58.214 58.200 0.113 0.000 0.823 70 S CB 1.655 64.874 63.200 0.032 0.000 1.162 70 S HN 2.563 nan 8.310 nan 0.000 0.487 71 G N -0.231 108.599 108.800 0.050 0.000 2.381 71 G HA2 0.477 4.443 3.960 0.011 0.000 0.672 71 G HA3 0.477 4.443 3.960 0.011 0.000 0.672 71 G C -0.583 174.165 174.900 -0.254 0.000 1.324 71 G CA 0.210 45.206 45.100 -0.173 0.000 0.975 71 G HN 2.441 nan 8.290 nan 0.000 0.593 72 S N -1.638 113.672 115.700 -0.651 0.000 2.627 72 S HA 0.923 5.400 4.470 0.011 0.000 0.268 72 S C 1.123 175.454 174.600 -0.449 0.000 1.130 72 S CA 0.696 58.684 58.200 -0.353 0.000 0.819 72 S CB 1.056 64.186 63.200 -0.116 0.000 1.100 72 S HN 3.167 nan 8.310 nan 0.000 0.465 73 G N 1.420 110.147 108.800 -0.123 0.000 2.574 73 G HA2 -0.295 3.672 3.960 0.011 0.000 0.301 73 G HA3 -0.295 3.672 3.960 0.011 0.000 0.301 73 G C 0.800 175.697 174.900 -0.004 0.000 1.166 73 G CA 1.514 46.578 45.100 -0.060 0.000 0.971 73 G HN 2.344 nan 8.290 nan 0.000 0.542 74 T N -2.053 112.460 114.554 -0.069 0.000 3.044 74 T HA 0.452 4.809 4.350 0.011 0.000 0.260 74 T C 0.041 174.727 174.700 -0.024 0.000 1.019 74 T CA 0.953 63.089 62.100 0.060 0.000 0.921 74 T CB 0.512 69.411 68.868 0.052 0.000 1.053 74 T HN 0.504 nan 8.240 nan 0.000 0.533 75 D N 0.828 120.987 120.400 -0.402 0.000 2.502 75 D HA 0.531 5.177 4.640 0.011 0.000 0.249 75 D C -1.360 174.527 176.300 -0.688 0.000 1.092 75 D CA -0.291 53.523 54.000 -0.310 0.000 0.839 75 D CB 1.764 42.456 40.800 -0.179 0.000 1.264 75 D HN 0.190 nan 8.370 nan 0.000 0.511 76 F N 0.100 120.117 119.950 0.112 0.000 2.603 76 F HA 0.483 5.016 4.527 0.010 0.000 0.317 76 F C 0.379 176.368 175.800 0.315 0.000 1.066 76 F CA -0.526 57.590 58.000 0.194 0.000 0.941 76 F CB 2.485 41.599 39.000 0.190 0.000 1.291 76 F HN -0.059 nan 8.300 nan 0.000 0.472 77 T N 2.465 117.298 114.554 0.464 0.000 2.956 77 T HA 0.532 4.888 4.350 0.011 0.000 0.312 77 T C -1.851 172.802 174.700 -0.078 0.000 1.151 77 T CA -0.493 61.744 62.100 0.228 0.000 1.024 77 T CB 2.004 70.908 68.868 0.061 0.000 1.140 77 T HN 0.484 nan 8.240 nan 0.000 0.473 78 L N 3.058 123.919 121.223 -0.602 0.000 2.322 78 L HA 0.867 5.213 4.340 0.011 0.000 0.281 78 L C -0.670 175.911 176.870 -0.482 0.000 1.014 78 L CA -0.494 53.815 54.840 -0.886 0.000 0.815 78 L CB 1.191 42.214 42.059 -1.727 0.000 1.247 78 L HN 0.462 nan 8.230 nan 0.000 0.421 79 K N 5.084 125.297 120.400 -0.312 0.000 2.259 79 K HA 0.678 5.005 4.320 0.011 0.000 0.252 79 K C -1.549 174.901 176.600 -0.249 0.000 0.936 79 K CA -0.333 55.810 56.287 -0.241 0.000 0.810 79 K CB 1.206 33.607 32.500 -0.165 0.000 1.143 79 K HN 0.624 nan 8.250 nan 0.000 0.427 80 I N 4.211 124.602 120.570 -0.299 0.000 2.411 80 I HA 0.144 4.321 4.170 0.011 0.000 0.284 80 I C 1.013 176.945 176.117 -0.309 0.000 1.012 80 I CA -0.563 60.483 61.300 -0.423 0.000 1.119 80 I CB 1.869 39.575 38.000 -0.491 0.000 1.261 80 I HN 0.878 nan 8.210 nan 0.000 0.448 81 S N 5.859 121.391 115.700 -0.279 0.000 2.382 81 S HA -0.000 4.476 4.470 0.011 0.000 0.228 81 S C 0.905 175.401 174.600 -0.173 0.000 1.027 81 S CA 0.718 58.804 58.200 -0.190 0.000 0.991 81 S CB 0.025 63.134 63.200 -0.153 0.000 0.823 81 S HN 0.689 nan 8.310 nan 0.000 0.469 82 R N 0.457 120.834 120.500 -0.204 0.000 2.531 82 R HA 0.486 4.833 4.340 0.011 0.000 0.293 82 R C -1.827 174.364 176.300 -0.182 0.000 1.124 82 R CA -0.465 55.539 56.100 -0.159 0.000 0.945 82 R CB 2.188 32.417 30.300 -0.119 0.000 1.195 82 R HN 0.074 nan 8.270 nan 0.000 0.433 83 V N 3.271 123.093 119.914 -0.153 0.000 2.529 83 V HA 0.057 4.184 4.120 0.011 0.000 0.292 83 V C 0.519 176.568 176.094 -0.075 0.000 1.028 83 V CA 0.441 62.664 62.300 -0.127 0.000 1.074 83 V CB 0.777 32.542 31.823 -0.097 0.000 0.958 83 V HN 0.695 nan 8.190 nan 0.000 0.481 84 E N 2.599 122.770 120.200 -0.048 0.000 2.299 84 E HA 0.610 4.966 4.350 0.011 0.000 0.260 84 E C 1.012 177.624 176.600 0.020 0.000 0.944 84 E CA -0.356 56.036 56.400 -0.013 0.000 0.815 84 E CB 1.756 31.453 29.700 -0.006 0.000 1.252 84 E HN 0.595 nan 8.360 nan 0.000 0.418 85 A N 1.559 124.391 122.820 0.020 0.000 1.917 85 A HA -0.231 4.096 4.320 0.011 0.000 0.219 85 A C 1.748 179.359 177.584 0.044 0.000 1.182 85 A CA 1.975 54.028 52.037 0.026 0.000 0.633 85 A CB -0.591 18.420 19.000 0.019 0.000 0.819 85 A HN 0.706 nan 8.150 nan 0.000 0.448 86 E N 0.081 120.315 120.200 0.057 0.000 2.516 86 E HA -0.137 4.220 4.350 0.011 0.000 0.199 86 E C -0.139 176.528 176.600 0.113 0.000 1.069 86 E CA 1.071 57.513 56.400 0.071 0.000 0.876 86 E CB -0.382 29.361 29.700 0.072 0.000 0.843 86 E HN 0.566 nan 8.360 nan 0.000 0.530 87 D N 0.813 121.305 120.400 0.152 0.000 2.360 87 D HA 0.151 4.798 4.640 0.011 0.000 0.210 87 D C 0.630 177.074 176.300 0.240 0.000 1.047 87 D CA -0.014 54.154 54.000 0.280 0.000 0.854 87 D CB 0.311 41.290 40.800 0.297 0.000 0.936 87 D HN 0.210 nan 8.370 nan 0.000 0.514 88 L N 0.475 121.770 121.223 0.119 0.000 2.426 88 L HA 0.465 4.812 4.340 0.011 0.000 0.271 88 L C 1.258 178.141 176.870 0.022 0.000 1.169 88 L CA 0.189 55.078 54.840 0.083 0.000 0.836 88 L CB 0.847 42.928 42.059 0.037 0.000 1.112 88 L HN 0.087 nan 8.230 nan 0.000 0.465 89 G N 3.015 111.817 108.800 0.003 0.000 2.350 89 G HA2 0.160 4.126 3.960 0.011 0.000 0.276 89 G HA3 0.160 4.126 3.960 0.011 0.000 0.276 89 G C -1.513 173.325 174.900 -0.102 0.000 1.313 89 G CA -0.938 44.111 45.100 -0.084 0.000 0.903 89 G HN 0.391 nan 8.290 nan 0.000 0.490 90 I N 0.813 121.274 120.570 -0.182 0.000 2.378 90 I HA 0.453 4.630 4.170 0.011 0.000 0.291 90 I C -0.927 174.981 176.117 -0.349 0.000 0.992 90 I CA -0.691 60.488 61.300 -0.201 0.000 1.154 90 I CB 1.535 39.427 38.000 -0.180 0.000 1.315 90 I HN 0.380 nan 8.210 nan 0.000 0.448 91 Y N 5.402 125.596 120.300 -0.176 0.000 2.342 91 Y HA 0.501 5.057 4.550 0.010 0.000 0.334 91 Y C -0.652 175.207 175.900 -0.070 0.000 1.067 91 Y CA -0.380 57.727 58.100 0.012 0.000 1.128 91 Y CB 1.176 39.709 38.460 0.120 0.000 1.200 91 Y HN 0.323 nan 8.280 nan 0.000 0.464 92 Y N 1.198 121.768 120.300 0.451 0.000 2.477 92 Y HA 0.532 5.087 4.550 0.009 0.000 0.347 92 Y C -0.075 176.016 175.900 0.319 0.000 0.981 92 Y CA -1.448 56.894 58.100 0.404 0.000 1.033 92 Y CB 1.395 40.104 38.460 0.414 0.000 1.245 92 Y HN 0.747 nan 8.280 nan 0.000 0.455 93 c N 1.171 119.850 118.600 0.130 0.000 2.349 93 c HA 0.885 5.462 4.570 0.011 0.000 0.361 93 c C -0.737 173.328 174.090 -0.041 0.000 1.189 93 c CA -1.207 54.789 56.329 -0.556 0.000 2.155 93 c CB 0.764 42.593 42.510 -1.135 0.000 2.336 93 c HN 0.813 nan 8.230 nan 0.000 0.540 94 F N 1.698 121.388 119.950 -0.433 0.000 2.650 94 F HA 0.578 5.111 4.527 0.010 0.000 0.310 94 F C -1.322 174.207 175.800 -0.452 0.000 1.112 94 F CA -0.430 57.335 58.000 -0.392 0.000 0.986 94 F CB 1.616 40.435 39.000 -0.301 0.000 1.285 94 F HN 0.859 nan 8.300 nan 0.000 0.440 95 Q N 3.403 122.423 119.800 -1.300 0.000 2.331 95 Q HA 0.674 5.021 4.340 0.011 0.000 0.267 95 Q C -0.551 174.571 176.000 -1.464 0.000 1.006 95 Q CA -0.548 54.617 55.803 -1.064 0.000 0.818 95 Q CB 1.829 30.200 28.738 -0.612 0.000 1.276 95 Q HN 0.894 nan 8.270 nan 0.000 0.450 96 G N 1.365 109.581 108.800 -0.974 0.000 3.651 96 G HA2 0.113 4.079 3.960 0.011 0.000 0.279 96 G HA3 0.113 4.079 3.960 0.011 0.000 0.279 96 G C 0.372 175.032 174.900 -0.400 0.000 1.024 96 G CA -0.112 44.557 45.100 -0.719 0.000 0.813 96 G HN 0.576 nan 8.290 nan 0.000 0.518 97 S N 0.276 115.784 115.700 -0.320 0.000 2.406 97 S HA 0.097 4.574 4.470 0.011 0.000 0.224 97 S C 0.497 174.898 174.600 -0.332 0.000 1.030 97 S CA 0.411 58.477 58.200 -0.224 0.000 0.958 97 S CB 0.015 62.956 63.200 -0.432 0.000 0.811 97 S HN 0.453 nan 8.310 nan 0.000 0.489 98 H N -0.769 118.281 119.070 -0.035 0.000 2.589 98 H HA 0.330 4.892 4.556 0.010 0.000 0.351 98 H C -1.069 174.252 175.328 -0.012 0.000 1.074 98 H CA -1.291 54.761 56.048 0.006 0.000 1.203 98 H CB 0.602 30.358 29.762 -0.010 0.000 1.558 98 H HN 0.154 nan 8.280 nan 0.000 0.522 99 F N 5.874 125.878 119.950 0.090 0.000 2.484 99 F HA 0.223 4.757 4.527 0.012 0.000 0.360 99 F C -1.712 174.149 175.800 0.101 0.000 1.101 99 F CA -1.185 56.858 58.000 0.072 0.000 1.251 99 F CB 0.715 39.789 39.000 0.122 0.000 1.132 99 F HN 0.345 nan 8.300 nan 0.000 0.570 100 P HA 0.275 nan 4.420 nan 0.000 0.282 100 P C -2.917 174.093 177.300 -0.482 0.000 1.249 100 P CA -1.668 60.768 63.100 -1.106 0.000 0.806 100 P CB 0.797 32.038 31.700 -0.765 0.000 0.984 101 P HA 0.074 nan 4.420 nan 0.000 0.271 101 P C -0.365 176.731 177.300 -0.339 0.000 1.218 101 P CA 0.356 63.131 63.100 -0.540 0.000 0.780 101 P CB 0.403 31.743 31.700 -0.600 0.000 0.901 102 T N -0.779 113.493 114.554 -0.471 0.000 2.900 102 T HA 0.678 5.035 4.350 0.011 0.000 0.295 102 T C -0.664 173.939 174.700 -0.161 0.000 1.044 102 T CA -0.594 61.419 62.100 -0.144 0.000 0.995 102 T CB 0.809 69.635 68.868 -0.069 0.000 1.072 102 T HN 0.088 nan 8.240 nan 0.000 0.473 103 F N 0.519 120.578 119.950 0.183 0.000 2.458 103 F HA 0.690 5.222 4.527 0.009 0.000 0.330 103 F C 1.247 177.163 175.800 0.193 0.000 1.082 103 F CA -0.526 57.635 58.000 0.269 0.000 0.995 103 F CB 1.598 40.777 39.000 0.298 0.000 1.170 103 F HN 0.999 nan 8.300 nan 0.000 0.478 104 G N 0.180 109.224 108.800 0.407 0.000 2.572 104 G HA2 0.376 4.342 3.960 0.011 0.000 0.261 104 G HA3 0.376 4.342 3.960 0.011 0.000 0.261 104 G C 0.963 176.087 174.900 0.373 0.000 1.197 104 G CA -0.280 44.989 45.100 0.281 0.000 0.870 104 G HN 0.939 nan 8.290 nan 0.000 0.548 105 G N -1.148 107.808 108.800 0.260 0.000 2.679 105 G HA2 0.457 4.424 3.960 0.011 0.000 0.212 105 G HA3 0.457 4.424 3.960 0.011 0.000 0.212 105 G C 0.988 176.008 174.900 0.200 0.000 1.137 105 G CA 0.971 46.217 45.100 0.243 0.000 0.787 105 G HN 1.972 nan 8.290 nan 0.000 0.534 106 G N -2.059 106.800 108.800 0.098 0.000 2.697 106 G HA2 0.187 4.154 3.960 0.011 0.000 0.686 106 G HA3 0.187 4.154 3.960 0.011 0.000 0.686 106 G C -0.640 174.212 174.900 -0.079 0.000 1.179 106 G CA -0.385 44.550 45.100 -0.276 0.000 0.765 106 G HN 0.610 nan 8.290 nan 0.000 0.649 107 T N 2.328 116.832 114.554 -0.084 0.000 2.890 107 T HA 0.504 4.861 4.350 0.011 0.000 0.295 107 T C 0.083 174.793 174.700 0.017 0.000 0.993 107 T CA -0.699 61.422 62.100 0.034 0.000 0.979 107 T CB 1.305 70.232 68.868 0.098 0.000 0.967 107 T HN 0.608 nan 8.240 nan 0.000 0.441 108 K N 2.749 123.141 120.400 -0.012 0.000 2.284 108 K HA 0.408 4.734 4.320 0.011 0.000 0.287 108 K C -0.626 175.839 176.600 -0.225 0.000 1.081 108 K CA -0.732 55.505 56.287 -0.082 0.000 0.910 108 K CB 0.905 33.385 32.500 -0.033 0.000 1.088 108 K HN 0.293 nan 8.250 nan 0.000 0.478 109 L N 4.059 125.236 121.223 -0.075 0.000 2.275 109 L HA 0.236 4.582 4.340 0.011 0.000 0.288 109 L C -0.687 176.110 176.870 -0.122 0.000 1.046 109 L CA 0.222 55.009 54.840 -0.089 0.000 0.805 109 L CB 0.675 42.800 42.059 0.111 0.000 1.193 109 L HN 0.692 nan 8.230 nan 0.000 0.426 110 E N 5.135 125.216 120.200 -0.198 0.000 2.390 110 E HA 0.480 4.836 4.350 0.011 0.000 0.277 110 E C -0.880 175.677 176.600 -0.072 0.000 0.939 110 E CA -0.982 55.345 56.400 -0.121 0.000 0.769 110 E CB 1.379 30.994 29.700 -0.142 0.000 1.251 110 E HN 0.467 nan 8.360 nan 0.000 0.450 111 I N -0.332 120.222 120.570 -0.026 0.000 2.634 111 I HA 0.252 4.428 4.170 0.011 0.000 0.284 111 I C 0.154 176.274 176.117 0.005 0.000 1.124 111 I CA -0.483 60.810 61.300 -0.011 0.000 1.417 111 I CB 0.012 38.011 38.000 -0.000 0.000 1.396 111 I HN 0.591 nan 8.210 nan 0.000 0.571 129 V N 3.150 122.861 119.914 -0.338 0.000 2.584 129 V HA -0.036 4.090 4.120 0.011 0.000 0.303 129 V C 0.443 176.353 176.094 -0.307 0.000 1.035 129 V CA 1.315 63.343 62.300 -0.452 0.000 1.172 129 V CB 0.479 31.598 31.823 -1.173 0.000 0.896 129 V HN 0.142 nan 8.190 nan 0.000 0.486 130 Q N 4.912 124.648 119.800 -0.105 0.000 2.331 130 Q HA 0.617 4.963 4.340 0.011 0.000 0.272 130 Q C -1.775 174.236 176.000 0.018 0.000 1.062 130 Q CA -0.830 54.954 55.803 -0.033 0.000 0.806 130 Q CB 2.031 30.760 28.738 -0.014 0.000 1.312 130 Q HN 0.716 nan 8.270 nan 0.000 0.431 131 L N 3.372 124.611 121.223 0.026 0.000 2.343 131 L HA 0.429 4.776 4.340 0.011 0.000 0.278 131 L C -0.785 176.093 176.870 0.013 0.000 0.996 131 L CA -0.773 54.079 54.840 0.021 0.000 0.831 131 L CB 1.852 43.911 42.059 0.001 0.000 1.232 131 L HN 0.580 nan 8.230 nan 0.000 0.413 132 Q N 3.292 123.088 119.800 -0.006 0.000 2.325 132 Q HA 0.376 4.722 4.340 0.011 0.000 0.262 132 Q C -1.045 174.951 176.000 -0.007 0.000 0.968 132 Q CA -0.226 55.577 55.803 -0.000 0.000 0.877 132 Q CB 1.550 30.283 28.738 -0.008 0.000 1.253 132 Q HN 0.499 nan 8.270 nan 0.000 0.448 133 Q N 1.229 121.037 119.800 0.014 0.000 2.193 133 Q HA 0.538 4.885 4.340 0.011 0.000 0.246 133 Q C -0.256 175.766 176.000 0.037 0.000 0.959 133 Q CA -0.796 55.026 55.803 0.031 0.000 0.904 133 Q CB 1.493 30.261 28.738 0.049 0.000 1.238 133 Q HN 0.870 nan 8.270 nan 0.000 0.469 134 S N -0.291 115.444 115.700 0.059 0.000 2.596 134 S HA 0.387 4.863 4.470 0.011 0.000 0.260 134 S C 0.496 175.125 174.600 0.048 0.000 1.336 134 S CA -0.544 57.690 58.200 0.056 0.000 0.993 134 S CB 0.527 63.776 63.200 0.082 0.000 0.923 134 S HN 0.699 nan 8.310 nan 0.000 0.567 135 G N 0.537 109.360 108.800 0.039 0.000 2.599 135 G HA2 0.488 4.455 3.960 0.011 0.000 0.264 135 G HA3 0.488 4.455 3.960 0.011 0.000 0.264 135 G C -2.487 172.432 174.900 0.032 0.000 1.200 135 G CA -1.581 43.537 45.100 0.031 0.000 0.896 135 G HN 0.681 nan 8.290 nan 0.000 0.536 136 P HA 0.081 nan 4.420 nan 0.000 0.265 136 P C -0.634 176.683 177.300 0.029 0.000 1.187 136 P CA 0.526 63.643 63.100 0.028 0.000 0.766 136 P CB 1.008 32.720 31.700 0.021 0.000 0.820 137 E N 1.665 121.886 120.200 0.035 0.000 2.234 137 E HA 0.418 4.774 4.350 0.011 0.000 0.266 137 E C -0.845 175.771 176.600 0.028 0.000 0.877 137 E CA -0.925 55.491 56.400 0.027 0.000 0.758 137 E CB 2.137 31.851 29.700 0.023 0.000 1.170 137 E HN 0.393 nan 8.360 nan 0.000 0.415 138 L N 3.755 124.990 121.223 0.019 0.000 2.276 138 L HA 0.438 4.785 4.340 0.011 0.000 0.286 138 L C -0.851 176.026 176.870 0.011 0.000 1.024 138 L CA -0.232 54.619 54.840 0.018 0.000 0.826 138 L CB 0.356 42.424 42.059 0.015 0.000 1.211 138 L HN 0.364 nan 8.230 nan 0.000 0.422 139 K N 4.309 124.716 120.400 0.011 0.000 2.385 139 K HA 0.487 4.814 4.320 0.011 0.000 0.248 139 K C -1.067 175.534 176.600 0.001 0.000 0.955 139 K CA -0.994 55.294 56.287 0.001 0.000 0.816 139 K CB 2.902 35.397 32.500 -0.008 0.000 1.250 139 K HN 0.477 nan 8.250 nan 0.000 0.434 140 K N 2.505 122.901 120.400 -0.007 0.000 2.118 140 K HA 0.272 4.599 4.320 0.011 0.000 0.264 140 K C -2.242 174.350 176.600 -0.013 0.000 1.000 140 K CA -1.710 54.572 56.287 -0.007 0.000 0.929 140 K CB 0.426 32.920 32.500 -0.010 0.000 1.021 140 K HN 0.340 nan 8.250 nan 0.000 0.463 141 P HA -0.114 nan 4.420 nan 0.000 0.271 141 P C 0.657 177.941 177.300 -0.028 0.000 1.238 141 P CA 0.518 63.609 63.100 -0.016 0.000 0.794 141 P CB 0.450 32.145 31.700 -0.009 0.000 0.959 142 G N -0.336 108.441 108.800 -0.039 0.000 2.284 142 G HA2 -0.256 3.711 3.960 0.011 0.000 0.261 142 G HA3 -0.256 3.711 3.960 0.011 0.000 0.261 142 G C 0.307 175.172 174.900 -0.058 0.000 0.997 142 G CA 0.384 45.456 45.100 -0.048 0.000 0.621 142 G HN 0.625 nan 8.290 nan 0.000 0.534 143 E N 0.059 120.227 120.200 -0.054 0.000 2.855 143 E HA 0.550 4.907 4.350 0.011 0.000 0.259 143 E C -0.054 176.495 176.600 -0.085 0.000 1.390 143 E CA 0.303 56.667 56.400 -0.061 0.000 1.069 143 E CB 0.434 30.106 29.700 -0.047 0.000 1.172 143 E HN 0.176 nan 8.360 nan 0.000 0.668 144 T N 0.296 114.798 114.554 -0.088 0.000 2.900 144 T HA 0.466 4.822 4.350 0.011 0.000 0.295 144 T C -1.309 173.330 174.700 -0.101 0.000 1.044 144 T CA -0.625 61.406 62.100 -0.116 0.000 0.995 144 T CB 1.833 70.629 68.868 -0.119 0.000 1.072 144 T HN 0.216 nan 8.240 nan 0.000 0.473 145 V N 2.056 121.896 119.914 -0.124 0.000 2.925 145 V HA 0.784 4.910 4.120 0.011 0.000 0.311 145 V C -1.571 174.456 176.094 -0.112 0.000 1.104 145 V CA -0.806 61.436 62.300 -0.098 0.000 0.954 145 V CB 2.045 33.815 31.823 -0.088 0.000 1.022 145 V HN 0.799 nan 8.190 nan 0.000 0.427 146 K N 6.138 126.499 120.400 -0.065 0.000 2.559 146 K HA 0.569 4.895 4.320 0.011 0.000 0.249 146 K C -1.253 175.377 176.600 0.050 0.000 0.958 146 K CA -0.567 55.698 56.287 -0.036 0.000 0.901 146 K CB 1.302 33.769 32.500 -0.054 0.000 1.124 146 K HN 0.741 nan 8.250 nan 0.000 0.437 147 I N 2.994 123.587 120.570 0.037 0.000 2.396 147 I HA 0.144 4.321 4.170 0.011 0.000 0.292 147 I C 0.414 176.678 176.117 0.247 0.000 0.999 147 I CA -0.295 61.067 61.300 0.104 0.000 1.310 147 I CB 1.712 39.735 38.000 0.037 0.000 1.404 147 I HN 0.605 nan 8.210 nan 0.000 0.496 148 S N 4.873 120.712 115.700 0.232 0.000 2.607 148 S HA 0.646 5.123 4.470 0.011 0.000 0.303 148 S C -0.829 173.820 174.600 0.082 0.000 1.086 148 S CA -0.760 57.498 58.200 0.096 0.000 0.995 148 S CB 2.020 65.240 63.200 0.033 0.000 1.084 148 S HN 0.772 nan 8.310 nan 0.000 0.507 149 c N 2.646 121.209 118.600 -0.062 0.000 2.522 149 c HA 0.645 5.222 4.570 0.011 0.000 0.344 149 c C -0.686 173.308 174.090 -0.159 0.000 1.104 149 c CA -0.523 55.764 56.329 -0.069 0.000 1.317 149 c CB -0.104 42.335 42.510 -0.119 0.000 1.896 149 c HN 1.100 nan 8.230 nan 0.000 0.443 150 K N 4.615 124.933 120.400 -0.137 0.000 2.234 150 K HA 0.716 5.042 4.320 0.011 0.000 0.277 150 K C 0.005 176.544 176.600 -0.102 0.000 1.038 150 K CA -0.117 56.066 56.287 -0.173 0.000 0.888 150 K CB 1.250 33.660 32.500 -0.150 0.000 1.091 150 K HN 0.860 nan 8.250 nan 0.000 0.467 151 A N 3.188 125.938 122.820 -0.117 0.000 2.328 151 A HA 0.328 4.655 4.320 0.011 0.000 0.284 151 A C -0.310 177.205 177.584 -0.114 0.000 1.160 151 A CA -0.312 51.712 52.037 -0.020 0.000 0.818 151 A CB 1.129 20.145 19.000 0.028 0.000 1.087 151 A HN 0.707 nan 8.150 nan 0.000 0.504 152 T N 1.558 116.099 114.554 -0.023 0.000 2.893 152 T HA 0.490 4.847 4.350 0.011 0.000 0.291 152 T C 0.235 174.950 174.700 0.025 0.000 1.028 152 T CA -0.275 61.801 62.100 -0.040 0.000 0.995 152 T CB 0.339 69.189 68.868 -0.030 0.000 1.051 152 T HN 0.821 nan 8.240 nan 0.000 0.470 153 N N 0.800 119.500 118.700 -0.001 0.000 2.878 153 N HA -0.148 4.599 4.740 0.011 0.000 0.247 153 N C -0.861 174.728 175.510 0.132 0.000 1.021 153 N CA 1.853 54.926 53.050 0.037 0.000 0.873 153 N CB -1.961 36.529 38.487 0.004 0.000 1.128 153 N HN 0.841 nan 8.380 nan 0.000 0.571 154 Y N -3.449 116.836 120.300 -0.025 0.000 2.655 154 Y HA 0.779 5.335 4.550 0.011 0.000 0.336 154 Y C -0.685 175.258 175.900 0.072 0.000 1.154 154 Y CA -1.212 56.896 58.100 0.013 0.000 1.055 154 Y CB 0.623 39.074 38.460 -0.015 0.000 1.295 154 Y HN 0.059 nan 8.280 nan 0.000 0.465 155 A N 2.328 125.205 122.820 0.095 0.000 2.350 155 A HA 0.304 4.631 4.320 0.011 0.000 0.293 155 A C 0.527 178.076 177.584 -0.059 0.000 1.231 155 A CA -0.414 51.626 52.037 0.004 0.000 0.883 155 A CB -0.763 18.290 19.000 0.090 0.000 1.133 155 A HN 0.919 nan 8.150 nan 0.000 0.533 156 F N 3.556 123.278 119.950 -0.381 0.000 2.111 156 F HA -0.261 4.272 4.527 0.011 0.000 0.300 156 F C 2.427 178.228 175.800 0.002 0.000 1.088 156 F CA 2.849 60.657 58.000 -0.321 0.000 1.243 156 F CB -0.228 38.628 39.000 -0.240 0.000 0.996 156 F HN 0.550 nan 8.300 nan 0.000 0.483 157 T N -3.415 111.086 114.554 -0.087 0.000 3.219 157 T HA 0.048 4.404 4.350 0.011 0.000 0.249 157 T C 1.160 175.832 174.700 -0.047 0.000 1.099 157 T CA 0.562 62.581 62.100 -0.136 0.000 0.988 157 T CB -0.375 68.488 68.868 -0.009 0.000 0.999 157 T HN 0.158 nan 8.240 nan 0.000 0.550 158 D N -0.073 120.355 120.400 0.047 0.000 2.305 158 D HA 0.189 4.835 4.640 0.011 0.000 0.206 158 D C -0.443 175.782 176.300 -0.124 0.000 0.974 158 D CA 0.603 54.617 54.000 0.023 0.000 0.871 158 D CB 0.232 41.123 40.800 0.151 0.000 0.947 158 D HN 0.478 nan 8.370 nan 0.000 0.516 159 Y N -0.291 120.054 120.300 0.074 0.000 2.545 159 Y HA 0.339 4.896 4.550 0.011 0.000 0.348 159 Y C 0.624 176.501 175.900 -0.039 0.000 1.002 159 Y CA -0.864 57.261 58.100 0.041 0.000 1.039 159 Y CB 1.764 40.236 38.460 0.020 0.000 1.271 159 Y HN -0.360 nan 8.280 nan 0.000 0.467 160 S N 1.631 117.396 115.700 0.109 0.000 2.626 160 S HA 0.397 4.874 4.470 0.011 0.000 0.257 160 S C -0.719 173.839 174.600 -0.070 0.000 1.288 160 S CA -0.440 57.777 58.200 0.027 0.000 0.980 160 S CB 0.474 63.719 63.200 0.075 0.000 0.975 160 S HN 0.525 nan 8.310 nan 0.000 0.577 161 M N 1.729 121.235 119.600 -0.156 0.000 2.259 161 M HA 0.372 4.858 4.480 0.011 0.000 0.304 161 M C -1.332 174.744 176.300 -0.373 0.000 1.019 161 M CA -0.147 55.010 55.300 -0.239 0.000 0.922 161 M CB 1.214 33.697 32.600 -0.195 0.000 1.600 161 M HN 0.630 nan 8.290 nan 0.000 0.433 162 H N 2.438 121.340 119.070 -0.279 0.000 2.567 162 H HA 0.483 5.045 4.556 0.010 0.000 0.345 162 H C -1.497 173.492 175.328 -0.565 0.000 1.169 162 H CA -0.068 55.866 56.048 -0.190 0.000 1.227 162 H CB 1.196 30.970 29.762 0.020 0.000 1.607 162 H HN 0.737 nan 8.280 nan 0.000 0.534 163 W N 0.812 121.996 121.300 -0.192 0.000 2.839 163 W HA 0.465 5.131 4.660 0.010 0.000 0.334 163 W C -0.973 175.400 176.519 -0.242 0.000 1.064 163 W CA -0.517 56.711 57.345 -0.195 0.000 1.236 163 W CB 1.618 31.032 29.460 -0.077 0.000 1.405 163 W HN 0.144 nan 8.180 nan 0.000 0.478 164 V N 3.066 123.020 119.914 0.066 0.000 2.656 164 V HA 0.436 4.563 4.120 0.011 0.000 0.307 164 V C -0.448 175.726 176.094 0.133 0.000 1.051 164 V CA -1.538 60.777 62.300 0.026 0.000 0.893 164 V CB 1.860 33.587 31.823 -0.160 0.000 0.999 164 V HN 0.423 nan 8.190 nan 0.000 0.426 165 K N 3.718 124.124 120.400 0.011 0.000 2.213 165 K HA 0.529 4.856 4.320 0.011 0.000 0.270 165 K C -0.636 175.900 176.600 -0.107 0.000 1.002 165 K CA -0.494 55.719 56.287 -0.124 0.000 0.868 165 K CB 1.355 33.804 32.500 -0.084 0.000 1.093 165 K HN 0.759 nan 8.250 nan 0.000 0.454 166 Q N 3.586 123.304 119.800 -0.137 0.000 2.381 166 Q HA 0.373 4.720 4.340 0.011 0.000 0.263 166 Q C -1.010 174.939 176.000 -0.085 0.000 1.030 166 Q CA -0.632 55.136 55.803 -0.058 0.000 0.772 166 Q CB 1.573 30.376 28.738 0.109 0.000 1.232 166 Q HN 0.811 nan 8.270 nan 0.000 0.476 167 A N 4.973 127.770 122.820 -0.039 0.000 2.386 167 A HA 0.241 4.568 4.320 0.011 0.000 0.246 167 A C -1.686 175.906 177.584 0.014 0.000 1.089 167 A CA -0.994 51.039 52.037 -0.008 0.000 0.790 167 A CB -0.174 18.848 19.000 0.037 0.000 1.042 167 A HN 0.736 nan 8.150 nan 0.000 0.497 168 P HA -0.168 nan 4.420 nan 0.000 0.216 168 P C 1.355 178.684 177.300 0.048 0.000 1.154 168 P CA 2.111 65.231 63.100 0.034 0.000 0.865 168 P CB 0.056 31.778 31.700 0.036 0.000 0.789 169 G N -2.407 106.427 108.800 0.057 0.000 2.848 169 G HA2 0.232 4.199 3.960 0.011 0.000 0.208 169 G HA3 0.232 4.199 3.960 0.011 0.000 0.208 169 G C 1.129 176.086 174.900 0.094 0.000 1.152 169 G CA 0.511 45.653 45.100 0.070 0.000 0.789 169 G HN 0.456 nan 8.290 nan 0.000 0.531 170 G N 0.541 109.398 108.800 0.095 0.000 2.195 170 G HA2 -0.277 3.689 3.960 0.011 0.000 0.246 170 G HA3 -0.277 3.689 3.960 0.011 0.000 0.246 170 G C 0.222 175.223 174.900 0.168 0.000 0.984 170 G CA 0.320 45.505 45.100 0.141 0.000 0.633 170 G HN 0.954 nan 8.290 nan 0.000 0.525 171 D N 0.695 121.174 120.400 0.131 0.000 2.424 171 D HA 0.436 5.083 4.640 0.011 0.000 0.244 171 D C 0.576 176.864 176.300 -0.019 0.000 1.134 171 D CA -0.332 53.745 54.000 0.129 0.000 0.881 171 D CB 0.646 41.526 40.800 0.133 0.000 1.191 171 D HN 0.363 nan 8.370 nan 0.000 0.445 172 L N 2.163 123.280 121.223 -0.177 0.000 2.307 172 L HA 0.451 4.797 4.340 0.011 0.000 0.282 172 L C 0.388 177.154 176.870 -0.173 0.000 1.051 172 L CA -0.743 53.814 54.840 -0.472 0.000 0.804 172 L CB 1.043 42.251 42.059 -1.417 0.000 1.197 172 L HN 0.409 nan 8.230 nan 0.000 0.431 173 K N 2.714 123.110 120.400 -0.006 0.000 2.482 173 K HA 0.312 4.639 4.320 0.011 0.000 0.251 173 K C -1.445 175.356 176.600 0.335 0.000 0.936 173 K CA -0.929 55.530 56.287 0.286 0.000 0.791 173 K CB 2.596 35.310 32.500 0.358 0.000 1.213 173 K HN 0.250 nan 8.250 nan 0.000 0.428 174 Y N 2.459 122.968 120.300 0.349 0.000 2.377 174 Y HA 0.011 4.567 4.550 0.009 0.000 0.330 174 Y C 0.761 176.710 175.900 0.082 0.000 1.108 174 Y CA 0.180 58.449 58.100 0.281 0.000 1.308 174 Y CB 0.722 39.393 38.460 0.351 0.000 1.216 174 Y HN 0.412 nan 8.280 nan 0.000 0.518 175 V N 4.414 123.971 119.914 -0.594 0.000 2.521 175 V HA 0.427 4.554 4.120 0.011 0.000 0.239 175 V C 1.024 176.915 176.094 -0.339 0.000 1.053 175 V CA 1.038 62.891 62.300 -0.745 0.000 1.073 175 V CB -0.541 30.924 31.823 -0.597 0.000 0.746 175 V HN 1.045 nan 8.190 nan 0.000 0.476 176 G N -0.976 107.497 108.800 -0.545 0.000 2.327 176 G HA2 0.340 4.307 3.960 0.011 0.000 0.291 176 G HA3 0.340 4.307 3.960 0.011 0.000 0.291 176 G C -2.234 172.749 174.900 0.137 0.000 1.290 176 G CA -0.228 44.814 45.100 -0.096 0.000 0.857 176 G HN 0.451 nan 8.290 nan 0.000 0.520 177 W N -0.654 120.666 121.300 0.033 0.000 3.031 177 W HA 0.826 5.491 4.660 0.009 0.000 0.337 177 W C -1.841 174.525 176.519 -0.256 0.000 1.187 177 W CA -1.793 55.422 57.345 -0.217 0.000 1.166 177 W CB 1.176 30.488 29.460 -0.246 0.000 1.437 177 W HN 0.753 nan 8.180 nan 0.000 0.551 178 I N 3.442 123.859 120.570 -0.256 0.000 2.466 178 I HA 0.246 4.423 4.170 0.011 0.000 0.289 178 I C -0.449 175.593 176.117 -0.125 0.000 1.026 178 I CA -0.688 60.437 61.300 -0.292 0.000 1.078 178 I CB 1.631 39.535 38.000 -0.159 0.000 1.249 178 I HN 0.470 nan 8.210 nan 0.000 0.429 179 N N 4.999 123.542 118.700 -0.261 0.000 2.431 179 N HA 0.008 4.755 4.740 0.011 0.000 0.265 179 N C 0.876 176.366 175.510 -0.035 0.000 1.184 179 N CA 0.333 53.375 53.050 -0.013 0.000 0.943 179 N CB 1.257 39.698 38.487 -0.078 0.000 1.080 179 N HN 0.756 nan 8.380 nan 0.000 0.477 180 T N 0.536 115.058 114.554 -0.054 0.000 3.160 180 T HA 0.059 4.415 4.350 0.011 0.000 0.257 180 T C 0.912 175.569 174.700 -0.071 0.000 1.147 180 T CA 0.783 62.796 62.100 -0.143 0.000 1.064 180 T CB 0.091 68.691 68.868 -0.447 0.000 0.949 180 T HN 0.587 nan 8.240 nan 0.000 0.526 181 E N 1.115 121.299 120.200 -0.027 0.000 2.256 181 E HA 0.018 4.374 4.350 0.011 0.000 0.198 181 E C 2.225 178.830 176.600 0.008 0.000 0.908 181 E CA 1.038 57.437 56.400 -0.002 0.000 0.915 181 E CB 0.233 29.932 29.700 -0.001 0.000 0.890 181 E HN 0.676 nan 8.360 nan 0.000 0.484 182 T N -1.512 113.041 114.554 -0.000 0.000 3.065 182 T HA -0.007 4.350 4.350 0.011 0.000 0.252 182 T C 0.820 175.514 174.700 -0.010 0.000 1.099 182 T CA 0.398 62.494 62.100 -0.006 0.000 1.063 182 T CB 0.240 69.099 68.868 -0.016 0.000 0.948 182 T HN -0.042 nan 8.240 nan 0.000 0.506 183 D N 1.026 121.420 120.400 -0.011 0.000 3.041 183 D HA -0.119 4.527 4.640 0.011 0.000 0.220 183 D C -0.738 175.547 176.300 -0.025 0.000 1.157 183 D CA 0.643 54.648 54.000 0.007 0.000 0.876 183 D CB -0.883 39.940 40.800 0.038 0.000 1.107 183 D HN 0.604 nan 8.370 nan 0.000 0.422 184 E N 0.894 121.037 120.200 -0.095 0.000 2.200 184 E HA 0.367 4.723 4.350 0.011 0.000 0.283 184 E C -2.091 174.339 176.600 -0.283 0.000 1.015 184 E CA -1.246 55.064 56.400 -0.150 0.000 0.819 184 E CB 1.937 31.536 29.700 -0.169 0.000 1.081 184 E HN 0.284 nan 8.360 nan 0.000 0.397 185 P HA 0.375 nan 4.420 nan 0.000 0.287 185 P C -0.859 176.198 177.300 -0.405 0.000 1.290 185 P CA -0.624 62.315 63.100 -0.269 0.000 0.889 185 P CB 1.776 33.485 31.700 0.016 0.000 1.190 186 T N 1.148 115.365 114.554 -0.562 0.000 2.991 186 T HA 0.522 4.879 4.350 0.011 0.000 0.303 186 T C -0.885 173.677 174.700 -0.229 0.000 1.015 186 T CA -0.014 61.882 62.100 -0.339 0.000 1.007 186 T CB 0.303 68.942 68.868 -0.381 0.000 1.034 186 T HN 0.121 nan 8.240 nan 0.000 0.446 187 F N 1.694 121.775 119.950 0.218 0.000 2.492 187 F HA 0.728 5.262 4.527 0.011 0.000 0.327 187 F C 0.760 176.859 175.800 0.499 0.000 1.079 187 F CA -1.065 57.110 58.000 0.292 0.000 0.967 187 F CB 1.200 40.272 39.000 0.119 0.000 1.169 187 F HN 0.651 nan 8.300 nan 0.000 0.472 188 A N 1.698 124.931 122.820 0.688 0.000 2.388 188 A HA 0.200 4.526 4.320 0.011 0.000 0.257 188 A C 1.038 178.893 177.584 0.453 0.000 1.095 188 A CA -0.512 51.862 52.037 0.561 0.000 0.791 188 A CB 0.103 19.399 19.000 0.492 0.000 1.029 188 A HN 0.846 nan 8.150 nan 0.000 0.489 189 D N 1.174 121.769 120.400 0.325 0.000 2.170 189 D HA -0.180 4.466 4.640 0.011 0.000 0.193 189 D C 0.792 177.146 176.300 0.090 0.000 1.004 189 D CA 2.036 56.156 54.000 0.200 0.000 0.860 189 D CB -0.076 40.813 40.800 0.148 0.000 0.931 189 D HN 0.647 nan 8.370 nan 0.000 0.448 190 D N -0.859 119.551 120.400 0.017 0.000 2.378 190 D HA -0.097 4.549 4.640 0.011 0.000 0.222 190 D C 0.646 176.587 176.300 -0.598 0.000 0.980 190 D CA 0.413 54.245 54.000 -0.280 0.000 0.907 190 D CB -0.193 40.359 40.800 -0.412 0.000 0.899 190 D HN 0.325 nan 8.370 nan 0.000 0.527 191 F N 0.421 120.336 119.950 -0.058 0.000 2.850 191 F HA 0.269 4.807 4.527 0.018 0.000 0.329 191 F C 0.436 176.113 175.800 -0.205 0.000 1.182 191 F CA -0.578 57.266 58.000 -0.260 0.000 1.270 191 F CB 0.437 39.137 39.000 -0.500 0.000 0.979 191 F HN -0.469 nan 8.300 nan 0.000 0.506 192 K N 0.642 121.040 120.400 -0.004 0.000 2.253 192 K HA 0.622 4.949 4.320 0.011 0.000 0.277 192 K C 0.706 177.252 176.600 -0.090 0.000 1.053 192 K CA 0.150 56.383 56.287 -0.090 0.000 0.892 192 K CB 1.338 33.852 32.500 0.024 0.000 1.102 192 K HN 0.401 nan 8.250 nan 0.000 0.469 193 G N 2.854 111.546 108.800 -0.181 0.000 2.483 193 G HA2 -0.212 3.754 3.960 0.011 0.000 0.196 193 G HA3 -0.212 3.754 3.960 0.011 0.000 0.196 193 G C 0.590 175.392 174.900 -0.164 0.000 2.335 193 G CA -0.655 44.369 45.100 -0.127 0.000 1.576 193 G HN 0.535 nan 8.290 nan 0.000 0.499 194 R N 0.134 120.562 120.500 -0.121 0.000 2.317 194 R HA 0.397 4.743 4.340 0.011 0.000 0.208 194 R C -0.307 175.627 176.300 -0.610 0.000 0.914 194 R CA 0.178 56.080 56.100 -0.330 0.000 1.060 194 R CB 0.035 30.105 30.300 -0.384 0.000 1.015 194 R HN 0.250 nan 8.270 nan 0.000 0.498 195 F N 0.377 120.093 119.950 -0.391 0.000 2.480 195 F HA 0.601 5.134 4.527 0.009 0.000 0.329 195 F C 0.155 175.585 175.800 -0.617 0.000 1.091 195 F CA -1.278 56.450 58.000 -0.454 0.000 0.972 195 F CB 1.726 40.485 39.000 -0.401 0.000 1.150 195 F HN -0.182 nan 8.300 nan 0.000 0.467 196 A N 2.682 125.356 122.820 -0.243 0.000 2.455 196 A HA 0.814 5.140 4.320 0.011 0.000 0.300 196 A C -1.824 175.760 177.584 -0.001 0.000 1.040 196 A CA -0.513 51.456 52.037 -0.112 0.000 0.697 196 A CB 0.784 19.724 19.000 -0.100 0.000 1.265 196 A HN 0.452 nan 8.150 nan 0.000 0.407 197 F N 1.429 121.506 119.950 0.211 0.000 2.458 197 F HA 0.784 5.317 4.527 0.011 0.000 0.330 197 F C 0.971 176.834 175.800 0.105 0.000 1.082 197 F CA -0.483 57.561 58.000 0.073 0.000 0.995 197 F CB 2.213 41.223 39.000 0.017 0.000 1.170 197 F HN 0.748 nan 8.300 nan 0.000 0.478 198 S N 2.311 118.244 115.700 0.388 0.000 2.656 198 S HA 0.951 5.428 4.470 0.011 0.000 0.273 198 S C -1.470 173.402 174.600 0.453 0.000 1.168 198 S CA -0.886 57.499 58.200 0.309 0.000 0.817 198 S CB 2.218 65.525 63.200 0.179 0.000 1.146 198 S HN 0.649 nan 8.310 nan 0.000 0.475 199 L N -1.605 119.862 121.223 0.406 0.000 2.479 199 L HA 0.955 5.301 4.340 0.011 0.000 0.255 199 L C -1.651 175.459 176.870 0.400 0.000 1.026 199 L CA -0.620 54.502 54.840 0.470 0.000 0.842 199 L CB 1.359 43.681 42.059 0.439 0.000 1.444 199 L HN 0.747 nan 8.230 nan 0.000 0.409 200 D N -0.616 119.980 120.400 0.327 0.000 2.421 200 D HA 0.357 5.003 4.640 0.011 0.000 0.254 200 D C 0.796 177.097 176.300 0.002 0.000 1.238 200 D CA 0.327 54.446 54.000 0.198 0.000 0.919 200 D CB 1.556 42.530 40.800 0.290 0.000 1.152 200 D HN 0.861 nan 8.370 nan 0.000 0.552 201 T N -0.200 114.398 114.554 0.073 0.000 2.915 201 T HA -0.166 4.190 4.350 0.011 0.000 0.269 201 T C 1.890 176.559 174.700 -0.050 0.000 1.071 201 T CA 1.342 63.466 62.100 0.039 0.000 1.132 201 T CB -0.262 68.704 68.868 0.163 0.000 0.878 201 T HN 0.268 nan 8.240 nan 0.000 0.479 202 S N 2.267 117.954 115.700 -0.021 0.000 2.399 202 S HA -0.128 4.349 4.470 0.011 0.000 0.231 202 S C 2.021 176.576 174.600 -0.075 0.000 1.022 202 S CA 1.407 59.588 58.200 -0.031 0.000 0.983 202 S CB -1.256 61.941 63.200 -0.005 0.000 0.803 202 S HN 0.801 nan 8.310 nan 0.000 0.480 203 T N -2.404 112.080 114.554 -0.116 0.000 3.134 203 T HA 0.395 4.752 4.350 0.011 0.000 0.260 203 T C 0.459 174.963 174.700 -0.328 0.000 1.027 203 T CA 0.239 62.244 62.100 -0.158 0.000 0.913 203 T CB -0.366 68.448 68.868 -0.090 0.000 1.046 203 T HN 0.325 nan 8.240 nan 0.000 0.553 204 S N 0.829 116.224 115.700 -0.509 0.000 3.614 204 S HA -0.144 4.332 4.470 0.011 0.000 0.360 204 S C 0.198 174.042 174.600 -1.261 0.000 1.023 204 S CA 0.831 58.426 58.200 -1.007 0.000 1.114 204 S CB -2.282 60.604 63.200 -0.523 0.000 0.907 204 S HN 0.816 nan 8.310 nan 0.000 0.470 205 T N 1.294 115.222 114.554 -1.044 0.000 2.863 205 T HA 0.744 5.101 4.350 0.011 0.000 0.285 205 T C 0.044 174.413 174.700 -0.552 0.000 1.009 205 T CA 0.039 61.697 62.100 -0.738 0.000 0.989 205 T CB 1.931 70.429 68.868 -0.617 0.000 1.004 205 T HN 0.558 nan 8.240 nan 0.000 0.455 206 A N 2.533 125.172 122.820 -0.300 0.000 2.340 206 A HA 0.913 5.239 4.320 0.011 0.000 0.331 206 A C -1.262 176.275 177.584 -0.078 0.000 1.140 206 A CA -0.628 51.456 52.037 0.078 0.000 0.801 206 A CB 0.551 19.756 19.000 0.342 0.000 1.234 206 A HN 0.692 nan 8.150 nan 0.000 0.469 207 F N 0.468 120.626 119.950 0.347 0.000 2.577 207 F HA 0.656 5.190 4.527 0.010 0.000 0.318 207 F C -0.403 175.363 175.800 -0.057 0.000 1.065 207 F CA -0.916 57.195 58.000 0.184 0.000 0.929 207 F CB 2.185 41.233 39.000 0.080 0.000 1.237 207 F HN 0.419 nan 8.300 nan 0.000 0.468 208 L N 2.559 123.646 121.223 -0.226 0.000 2.376 208 L HA 0.502 4.849 4.340 0.011 0.000 0.275 208 L C -0.965 175.766 176.870 -0.231 0.000 0.987 208 L CA -0.341 54.215 54.840 -0.473 0.000 0.828 208 L CB 1.614 42.928 42.059 -1.241 0.000 1.249 208 L HN 0.728 nan 8.230 nan 0.000 0.409 209 Q N 4.952 124.657 119.800 -0.157 0.000 2.312 209 Q HA 0.654 5.000 4.340 0.011 0.000 0.263 209 Q C -1.566 174.253 176.000 -0.303 0.000 0.995 209 Q CA -0.639 55.050 55.803 -0.189 0.000 0.853 209 Q CB 1.663 30.314 28.738 -0.146 0.000 1.300 209 Q HN 0.789 nan 8.270 nan 0.000 0.448 210 I N 3.742 124.095 120.570 -0.361 0.000 2.410 210 I HA 0.353 4.530 4.170 0.011 0.000 0.286 210 I C -0.643 175.234 176.117 -0.400 0.000 1.009 210 I CA -0.965 60.001 61.300 -0.557 0.000 1.111 210 I CB 1.558 39.222 38.000 -0.559 0.000 1.262 210 I HN 0.527 nan 8.210 nan 0.000 0.443 211 N N 5.907 124.359 118.700 -0.412 0.000 2.498 211 N HA 0.157 4.904 4.740 0.011 0.000 0.287 211 N C 0.043 175.409 175.510 -0.240 0.000 1.097 211 N CA -0.271 52.616 53.050 -0.272 0.000 0.973 211 N CB 1.544 39.891 38.487 -0.234 0.000 1.153 211 N HN 0.701 nan 8.380 nan 0.000 0.472 212 N N 1.306 119.906 118.700 -0.165 0.000 2.648 212 N HA -0.191 4.556 4.740 0.011 0.000 0.265 212 N C -0.953 174.487 175.510 -0.117 0.000 1.100 212 N CA -0.207 52.769 53.050 -0.123 0.000 0.715 212 N CB -0.681 37.739 38.487 -0.112 0.000 0.881 212 N HN 0.500 nan 8.380 nan 0.000 0.548 213 L N 1.660 122.820 121.223 -0.104 0.000 2.628 213 L HA -0.039 4.307 4.340 0.011 0.000 0.274 213 L C 0.853 177.702 176.870 -0.035 0.000 1.209 213 L CA 1.049 55.846 54.840 -0.073 0.000 0.930 213 L CB 0.184 42.212 42.059 -0.053 0.000 1.183 213 L HN 0.277 nan 8.230 nan 0.000 0.492 214 K N 2.506 122.901 120.400 -0.010 0.000 2.295 214 K HA 0.302 4.628 4.320 0.011 0.000 0.239 214 K C 0.596 177.222 176.600 0.043 0.000 0.991 214 K CA -1.036 55.259 56.287 0.013 0.000 0.845 214 K CB 1.270 33.781 32.500 0.018 0.000 1.197 214 K HN 0.386 nan 8.250 nan 0.000 0.441 215 N N 1.883 120.607 118.700 0.039 0.000 2.149 215 N HA -0.199 4.548 4.740 0.011 0.000 0.188 215 N C 1.169 176.721 175.510 0.071 0.000 1.019 215 N CA 1.454 54.533 53.050 0.048 0.000 0.857 215 N CB 0.118 38.626 38.487 0.035 0.000 0.997 215 N HN 0.668 nan 8.380 nan 0.000 0.426 216 E N 0.373 120.619 120.200 0.077 0.000 2.515 216 E HA -0.107 4.250 4.350 0.011 0.000 0.201 216 E C -0.111 176.591 176.600 0.170 0.000 1.071 216 E CA 0.708 57.168 56.400 0.100 0.000 0.880 216 E CB 0.017 29.765 29.700 0.079 0.000 0.828 216 E HN 0.233 nan 8.360 nan 0.000 0.540 217 D N 1.064 121.580 120.400 0.192 0.000 2.367 217 D HA 0.010 4.657 4.640 0.011 0.000 0.207 217 D C -0.022 176.467 176.300 0.315 0.000 1.034 217 D CA 0.259 54.452 54.000 0.321 0.000 0.861 217 D CB 0.340 41.290 40.800 0.251 0.000 0.943 217 D HN 0.026 nan 8.370 nan 0.000 0.515 218 T N 1.710 116.373 114.554 0.182 0.000 2.871 218 T HA 0.417 4.773 4.350 0.011 0.000 0.296 218 T C 0.293 175.047 174.700 0.091 0.000 0.998 218 T CA 0.232 62.414 62.100 0.137 0.000 1.162 218 T CB 0.694 69.612 68.868 0.084 0.000 0.947 218 T HN 0.227 nan 8.240 nan 0.000 0.536 219 A N 3.272 126.122 122.820 0.051 0.000 2.402 219 A HA 0.567 4.893 4.320 0.011 0.000 0.295 219 A C -0.578 176.881 177.584 -0.209 0.000 1.001 219 A CA -1.047 50.904 52.037 -0.144 0.000 0.592 219 A CB 0.524 19.304 19.000 -0.367 0.000 1.404 219 A HN 0.559 nan 8.150 nan 0.000 0.493 220 T N 1.191 115.555 114.554 -0.317 0.000 2.771 220 T HA 0.627 4.984 4.350 0.011 0.000 0.281 220 T C -1.339 173.033 174.700 -0.546 0.000 0.982 220 T CA 0.317 62.212 62.100 -0.342 0.000 0.978 220 T CB 0.213 68.878 68.868 -0.338 0.000 0.930 220 T HN 0.368 nan 8.240 nan 0.000 0.447 221 Y N 2.022 122.174 120.300 -0.247 0.000 2.352 221 Y HA 0.585 5.141 4.550 0.010 0.000 0.339 221 Y C -0.361 175.405 175.900 -0.222 0.000 0.992 221 Y CA -1.182 56.876 58.100 -0.069 0.000 1.100 221 Y CB 1.040 39.573 38.460 0.121 0.000 1.192 221 Y HN 0.546 nan 8.280 nan 0.000 0.458 222 F N 2.267 122.354 119.950 0.229 0.000 2.469 222 F HA 0.551 5.084 4.527 0.010 0.000 0.332 222 F C 0.008 175.692 175.800 -0.194 0.000 1.103 222 F CA -1.209 56.821 58.000 0.050 0.000 0.979 222 F CB 1.093 40.119 39.000 0.044 0.000 1.137 222 F HN 0.498 nan 8.300 nan 0.000 0.463 223 c N 1.589 119.990 118.600 -0.332 0.000 2.366 223 c HA 0.972 5.549 4.570 0.011 0.000 0.345 223 c C -0.396 173.329 174.090 -0.607 0.000 1.209 223 c CA -1.052 54.688 56.329 -0.982 0.000 2.050 223 c CB 0.503 42.235 42.510 -1.296 0.000 2.359 223 c HN 0.601 nan 8.230 nan 0.000 0.527 224 V N 2.854 122.352 119.914 -0.693 0.000 2.888 224 V HA 0.628 4.754 4.120 0.011 0.000 0.309 224 V C -0.455 175.422 176.094 -0.361 0.000 1.114 224 V CA -0.551 61.326 62.300 -0.704 0.000 0.940 224 V CB 1.811 32.830 31.823 -1.340 0.000 1.021 224 V HN 0.895 nan 8.190 nan 0.000 0.426 225 R N 2.328 122.672 120.500 -0.260 0.000 2.393 225 R HA 0.494 4.841 4.340 0.011 0.000 0.310 225 R C -0.795 175.415 176.300 -0.151 0.000 0.968 225 R CA -0.422 55.596 56.100 -0.137 0.000 0.867 225 R CB 1.923 32.113 30.300 -0.183 0.000 1.124 225 R HN 1.088 nan 8.270 nan 0.000 0.450 226 D N 0.482 120.849 120.400 -0.056 0.000 2.437 226 D HA 0.314 4.960 4.640 0.011 0.000 0.259 226 D C -0.190 175.982 176.300 -0.213 0.000 1.118 226 D CA -0.557 53.369 54.000 -0.124 0.000 1.017 226 D CB 1.265 42.050 40.800 -0.024 0.000 1.120 226 D HN 0.256 nan 8.370 nan 0.000 0.541 227 R N -0.321 120.068 120.500 -0.185 0.000 2.648 227 R HA 0.044 4.391 4.340 0.011 0.000 0.341 227 R C 0.605 176.899 176.300 -0.010 0.000 1.154 227 R CA -0.375 55.617 56.100 -0.180 0.000 1.228 227 R CB 0.007 29.991 30.300 -0.526 0.000 1.311 227 R HN 0.643 nan 8.270 nan 0.000 0.659 228 H N 0.710 119.774 119.070 -0.010 0.000 2.460 228 H HA -0.139 4.423 4.556 0.011 0.000 0.297 228 H C 0.719 176.065 175.328 0.031 0.000 1.103 228 H CA 1.729 57.727 56.048 -0.084 0.000 1.292 228 H CB 0.125 29.763 29.762 -0.206 0.000 1.376 228 H HN 0.270 nan 8.280 nan 0.000 0.531 229 D N -0.203 119.892 120.400 -0.508 0.000 2.363 229 D HA -0.141 4.505 4.640 0.011 0.000 0.226 229 D C 0.758 177.039 176.300 -0.033 0.000 1.020 229 D CA 0.232 54.061 54.000 -0.285 0.000 0.892 229 D CB -0.731 39.888 40.800 -0.303 0.000 0.900 229 D HN 0.431 nan 8.370 nan 0.000 0.531 230 Y N -0.084 120.140 120.300 -0.128 0.000 2.467 230 Y HA 0.384 4.941 4.550 0.011 0.000 0.250 230 Y C 2.020 177.879 175.900 -0.069 0.000 1.155 230 Y CA 0.000 58.047 58.100 -0.088 0.000 1.249 230 Y CB 0.915 39.300 38.460 -0.125 0.000 1.146 230 Y HN 0.175 nan 8.280 nan 0.000 0.524 231 G N 0.314 109.194 108.800 0.132 0.000 2.176 231 G HA2 -0.233 3.734 3.960 0.011 0.000 0.232 231 G HA3 -0.233 3.734 3.960 0.011 0.000 0.232 231 G C -0.090 174.901 174.900 0.152 0.000 0.986 231 G CA -0.213 45.026 45.100 0.233 0.000 0.643 231 G HN 0.365 nan 8.290 nan 0.000 0.522 232 E N -0.002 120.137 120.200 -0.101 0.000 2.179 232 E HA 0.610 4.967 4.350 0.011 0.000 0.275 232 E C 0.950 177.415 176.600 -0.224 0.000 0.945 232 E CA -1.084 55.176 56.400 -0.233 0.000 0.792 232 E CB 1.431 30.866 29.700 -0.442 0.000 1.125 232 E HN 0.030 nan 8.360 nan 0.000 0.397 233 I N 1.147 121.552 120.570 -0.276 0.000 2.512 233 I HA 0.028 4.204 4.170 0.011 0.000 0.247 233 I C 0.506 176.255 176.117 -0.615 0.000 1.094 233 I CA 0.885 61.870 61.300 -0.525 0.000 1.427 233 I CB -0.078 37.542 38.000 -0.633 0.000 1.149 233 I HN 0.455 nan 8.210 nan 0.000 0.438 234 F N 1.696 121.454 119.950 -0.321 0.000 2.366 234 F HA 0.335 4.868 4.527 0.010 0.000 0.357 234 F C 1.418 177.054 175.800 -0.273 0.000 1.107 234 F CA -0.817 56.919 58.000 -0.441 0.000 1.208 234 F CB 0.266 38.893 39.000 -0.621 0.000 1.464 234 F HN -0.154 nan 8.300 nan 0.000 0.501 235 T N -0.223 114.134 114.554 -0.330 0.000 2.937 235 T HA -0.012 4.344 4.350 0.011 0.000 0.260 235 T C -0.187 174.143 174.700 -0.618 0.000 1.051 235 T CA 1.194 62.899 62.100 -0.657 0.000 1.141 235 T CB -0.101 68.164 68.868 -1.005 0.000 0.879 235 T HN 0.107 nan 8.240 nan 0.000 0.459 236 Y N -0.401 119.816 120.300 -0.138 0.000 2.338 236 Y HA 0.518 5.074 4.550 0.011 0.000 0.333 236 Y C -1.143 174.682 175.900 -0.126 0.000 0.968 236 Y CA -2.268 55.795 58.100 -0.062 0.000 1.123 236 Y CB 0.868 39.237 38.460 -0.151 0.000 1.165 236 Y HN 0.099 nan 8.280 nan 0.000 0.452 237 W N 1.487 122.753 121.300 -0.057 0.000 2.606 237 W HA 0.707 5.372 4.660 0.009 0.000 0.332 237 W C 0.552 177.061 176.519 -0.017 0.000 1.052 237 W CA -1.185 56.086 57.345 -0.123 0.000 1.223 237 W CB 1.525 30.826 29.460 -0.265 0.000 1.383 237 W HN 0.716 nan 8.180 nan 0.000 0.524 238 G N 1.488 110.414 108.800 0.211 0.000 2.651 238 G HA2 0.150 4.117 3.960 0.011 0.000 0.260 238 G HA3 0.150 4.117 3.960 0.011 0.000 0.260 238 G C 0.706 175.792 174.900 0.311 0.000 1.216 238 G CA -0.402 44.802 45.100 0.174 0.000 0.913 238 G HN 0.559 nan 8.290 nan 0.000 0.535 239 Q N -0.043 119.874 119.800 0.195 0.000 2.472 239 Q HA 0.210 4.556 4.340 0.011 0.000 0.208 239 Q C 0.843 176.945 176.000 0.170 0.000 0.958 239 Q CA 0.989 56.910 55.803 0.196 0.000 0.932 239 Q CB -0.467 28.331 28.738 0.099 0.000 1.007 239 Q HN 1.782 nan 8.270 nan 0.000 0.508 240 G N 0.159 108.973 108.800 0.024 0.000 2.705 240 G HA2 -0.160 3.806 3.960 0.011 0.000 0.686 240 G HA3 -0.160 3.806 3.960 0.011 0.000 0.686 240 G C -0.904 173.859 174.900 -0.228 0.000 1.285 240 G CA -0.198 44.605 45.100 -0.495 0.000 0.800 240 G HN 0.228 nan 8.290 nan 0.000 0.611 241 T N 1.970 116.401 114.554 -0.206 0.000 2.890 241 T HA 0.620 4.976 4.350 0.011 0.000 0.295 241 T C 0.252 174.953 174.700 0.001 0.000 0.993 241 T CA -0.048 62.035 62.100 -0.028 0.000 0.979 241 T CB 1.406 70.324 68.868 0.084 0.000 0.967 241 T HN 0.826 nan 8.240 nan 0.000 0.441 242 T N 3.053 117.606 114.554 -0.003 0.000 2.780 242 T HA 0.409 4.766 4.350 0.011 0.000 0.294 242 T C 0.149 174.900 174.700 0.085 0.000 0.949 242 T CA -0.454 61.660 62.100 0.024 0.000 1.074 242 T CB 0.651 69.522 68.868 0.005 0.000 0.910 242 T HN 0.311 nan 8.240 nan 0.000 0.501 243 V N 4.565 124.570 119.914 0.152 0.000 2.334 243 V HA 0.319 4.445 4.120 0.011 0.000 0.281 243 V C 0.348 176.513 176.094 0.118 0.000 1.016 243 V CA -0.705 61.685 62.300 0.151 0.000 0.832 243 V CB 1.402 33.360 31.823 0.224 0.000 0.999 243 V HN 0.956 nan 8.190 nan 0.000 0.439 244 T N 4.789 119.386 114.554 0.072 0.000 2.743 244 T HA 0.371 4.728 4.350 0.011 0.000 0.292 244 T C -0.037 174.692 174.700 0.048 0.000 0.972 244 T CA -0.258 61.876 62.100 0.056 0.000 0.967 244 T CB 1.298 70.189 68.868 0.039 0.000 0.926 244 T HN 0.302 nan 8.240 nan 0.000 0.459 245 V N 4.029 123.974 119.914 0.051 0.000 2.304 245 V HA 0.239 4.366 4.120 0.011 0.000 0.262 245 V C 0.744 176.854 176.094 0.027 0.000 1.061 245 V CA -0.485 61.837 62.300 0.036 0.000 0.872 245 V CB 0.872 32.720 31.823 0.041 0.000 1.077 245 V HN 0.928 nan 8.190 nan 0.000 0.480 246 S N 4.521 120.233 115.700 0.020 0.000 3.036 246 S HA 0.255 4.732 4.470 0.011 0.000 0.301 246 S C 0.748 175.355 174.600 0.010 0.000 1.205 246 S CA -0.482 57.727 58.200 0.016 0.000 0.999 246 S CB -0.113 63.095 63.200 0.013 0.000 1.337 246 S HN 0.756 nan 8.310 nan 0.000 0.515 247 S N 0.000 115.707 115.700 0.011 0.000 2.498 247 S HA 0.000 4.477 4.470 0.011 0.000 0.327 247 S CA 0.000 58.204 58.200 0.006 0.000 1.107 247 S CB 0.000 63.205 63.200 0.008 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517