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 2dsu_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSAIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT TLVKEMKAEF IREAQAGTEQ DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFAGNEDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDVGAPVSGP GVPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA EV 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.894 175.900 -0.009 0.000 1.272 1 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 1 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 2 K N 2.301 122.778 120.400 0.129 0.000 2.123 2 K HA 0.692 5.016 4.320 0.006 0.000 0.259 2 K C -1.339 175.270 176.600 0.015 0.000 0.960 2 K CA -0.880 55.418 56.287 0.018 0.000 0.872 2 K CB 1.941 34.318 32.500 -0.205 0.000 1.079 2 K HN 0.522 nan 8.250 nan 0.000 0.440 3 L N 5.023 126.261 121.223 0.025 0.000 2.401 3 L HA 0.364 4.708 4.340 0.006 0.000 0.263 3 L C -1.246 175.626 176.870 0.004 0.000 1.004 3 L CA -0.790 54.061 54.840 0.018 0.000 0.881 3 L CB 0.777 42.854 42.059 0.031 0.000 1.219 3 L HN 0.561 nan 8.230 nan 0.000 0.441 4 I N 3.186 123.728 120.570 -0.046 0.000 2.325 4 I HA 0.249 4.423 4.170 0.006 0.000 0.291 4 I C -0.067 176.068 176.117 0.031 0.000 1.019 4 I CA -0.210 61.056 61.300 -0.057 0.000 1.302 4 I CB 0.926 38.849 38.000 -0.129 0.000 1.401 4 I HN 0.511 nan 8.210 nan 0.000 0.485 5 c N 6.709 125.304 118.600 -0.007 0.000 2.441 5 c HA 0.514 5.088 4.570 0.006 0.000 0.318 5 c C -0.083 173.982 174.090 -0.042 0.000 1.222 5 c CA -0.897 55.445 56.329 0.022 0.000 1.474 5 c CB 0.794 43.289 42.510 -0.025 0.000 2.125 5 c HN 0.565 nan 8.230 nan 0.000 0.479 6 Y N 1.155 121.454 120.300 -0.002 0.000 2.310 6 Y HA 0.481 5.034 4.550 0.005 0.000 0.326 6 Y C -0.064 175.650 175.900 -0.309 0.000 1.151 6 Y CA 0.024 58.041 58.100 -0.138 0.000 1.195 6 Y CB 0.766 39.101 38.460 -0.209 0.000 1.210 6 Y HN 0.716 nan 8.280 nan 0.000 0.483 7 Y N 2.387 122.505 120.300 -0.303 0.000 2.391 7 Y HA 0.480 5.033 4.550 0.005 0.000 0.341 7 Y C -0.550 174.906 175.900 -0.741 0.000 0.965 7 Y CA -1.168 56.648 58.100 -0.474 0.000 1.067 7 Y CB 1.398 39.658 38.460 -0.334 0.000 1.199 7 Y HN 0.634 nan 8.280 nan 0.000 0.450 8 T N 1.591 115.065 114.554 -1.800 0.000 2.795 8 T HA 0.292 4.645 4.350 0.006 0.000 0.282 8 T C 0.804 174.351 174.700 -1.922 0.000 0.980 8 T CA -0.376 60.577 62.100 -1.911 0.000 1.012 8 T CB 1.636 69.056 68.868 -2.413 0.000 0.936 8 T HN 0.703 nan 8.240 nan 0.000 0.457 9 S N 1.395 116.340 115.700 -1.260 0.000 2.365 9 S HA -0.109 4.365 4.470 0.006 0.000 0.225 9 S C 1.414 175.737 174.600 -0.461 0.000 1.039 9 S CA 2.010 59.828 58.200 -0.638 0.000 1.033 9 S CB -0.534 62.586 63.200 -0.133 0.000 0.887 9 S HN 1.005 nan 8.310 nan 0.000 0.447 10 W N 2.096 123.195 121.300 -0.335 0.000 2.825 10 W HA 0.135 4.798 4.660 0.005 0.000 0.243 10 W C 1.821 178.201 176.519 -0.232 0.000 1.293 10 W CA 0.586 57.847 57.345 -0.140 0.000 1.403 10 W CB -0.942 28.550 29.460 0.053 0.000 1.134 10 W HN 0.268 nan 8.180 nan 0.000 0.666 11 S N 0.999 116.253 115.700 -0.743 0.000 2.515 11 S HA -0.261 4.212 4.470 0.006 0.000 0.231 11 S C 1.783 176.114 174.600 -0.449 0.000 0.987 11 S CA 1.046 58.910 58.200 -0.560 0.000 0.936 11 S CB -0.808 61.937 63.200 -0.758 0.000 0.766 11 S HN 0.726 nan 8.310 nan 0.000 0.528 12 Q N -0.117 119.284 119.800 -0.665 0.000 2.224 12 Q HA -0.089 4.255 4.340 0.006 0.000 0.203 12 Q C 1.047 176.805 176.000 -0.404 0.000 0.970 12 Q CA 1.117 56.390 55.803 -0.883 0.000 0.865 12 Q CB -0.751 27.233 28.738 -1.258 0.000 0.922 12 Q HN 0.677 nan 8.270 nan 0.000 0.445 13 Y N 1.064 121.366 120.300 0.004 0.000 2.546 13 Y HA 0.234 4.788 4.550 0.006 0.000 0.287 13 Y C 0.473 176.463 175.900 0.151 0.000 1.158 13 Y CA -0.395 57.783 58.100 0.130 0.000 1.307 13 Y CB 0.029 38.594 38.460 0.174 0.000 1.036 13 Y HN -0.029 nan 8.280 nan 0.000 0.532 14 R N 2.250 122.899 120.500 0.248 0.000 2.590 14 R HA 0.072 4.415 4.340 0.006 0.000 0.274 14 R C 0.385 176.863 176.300 0.298 0.000 1.061 14 R CA -0.175 56.089 56.100 0.274 0.000 1.081 14 R CB 0.297 30.756 30.300 0.265 0.000 0.984 14 R HN 0.392 nan 8.270 nan 0.000 0.448 15 E N 1.565 121.955 120.200 0.317 0.000 2.390 15 E HA 0.309 4.663 4.350 0.006 0.000 0.261 15 E C 0.734 177.573 176.600 0.398 0.000 1.076 15 E CA -0.348 56.233 56.400 0.302 0.000 0.905 15 E CB 0.569 30.395 29.700 0.210 0.000 0.984 15 E HN 0.694 nan 8.360 nan 0.000 0.427 16 G N 3.048 112.030 108.800 0.303 0.000 2.611 16 G HA2 -0.405 3.558 3.960 0.006 0.000 0.301 16 G HA3 -0.405 3.558 3.960 0.006 0.000 0.301 16 G C 0.467 175.512 174.900 0.241 0.000 1.233 16 G CA 0.434 45.710 45.100 0.292 0.000 0.993 16 G HN 0.759 nan 8.290 nan 0.000 0.553 17 D N 1.270 121.781 120.400 0.186 0.000 2.218 17 D HA -0.052 4.591 4.640 0.006 0.000 0.204 17 D C 2.477 178.673 176.300 -0.173 0.000 0.976 17 D CA 1.693 55.674 54.000 -0.032 0.000 0.853 17 D CB -0.819 39.921 40.800 -0.100 0.000 0.939 17 D HN 0.636 nan 8.370 nan 0.000 0.481 18 G N 0.423 109.104 108.800 -0.199 0.000 2.448 18 G HA2 -0.178 3.785 3.960 0.006 0.000 0.219 18 G HA3 -0.178 3.785 3.960 0.006 0.000 0.219 18 G C 0.896 175.928 174.900 0.220 0.000 1.127 18 G CA 0.186 45.226 45.100 -0.100 0.000 0.766 18 G HN 0.214 nan 8.290 nan 0.000 0.552 19 S N -0.523 115.316 115.700 0.232 0.000 2.544 19 S HA 0.218 4.691 4.470 0.006 0.000 0.290 19 S C -0.202 174.509 174.600 0.185 0.000 1.276 19 S CA -0.331 57.984 58.200 0.192 0.000 1.075 19 S CB -0.087 63.283 63.200 0.284 0.000 0.849 19 S HN 0.354 nan 8.310 nan 0.000 0.494 20 C N 7.405 126.620 119.300 -0.142 0.000 2.397 20 C HA 0.760 5.224 4.460 0.006 0.000 0.325 20 C C -1.081 173.727 174.990 -0.304 0.000 1.201 20 C CA -0.864 57.943 59.018 -0.351 0.000 1.377 20 C CB -0.646 26.521 27.740 -0.954 0.000 2.038 20 C HN 0.840 nan 8.230 nan 0.000 0.457 21 F N 5.310 125.200 119.950 -0.100 0.000 2.523 21 F HA 0.496 5.026 4.527 0.006 0.000 0.329 21 F C -1.380 174.250 175.800 -0.284 0.000 1.061 21 F CA -2.011 55.930 58.000 -0.098 0.000 0.967 21 F CB 1.090 40.051 39.000 -0.065 0.000 1.218 21 F HN 0.361 nan 8.300 nan 0.000 0.480 22 P HA -0.200 nan 4.420 nan 0.000 0.217 22 P C 0.817 177.998 177.300 -0.198 0.000 1.148 22 P CA 1.630 64.437 63.100 -0.488 0.000 0.834 22 P CB 0.008 31.485 31.700 -0.372 0.000 0.783 23 D N -0.900 119.462 120.400 -0.063 0.000 2.378 23 D HA -0.040 4.603 4.640 0.006 0.000 0.227 23 D C 1.439 177.755 176.300 0.028 0.000 1.012 23 D CA 0.687 54.673 54.000 -0.024 0.000 0.905 23 D CB -0.727 40.064 40.800 -0.014 0.000 0.895 23 D HN 0.142 nan 8.370 nan 0.000 0.532 24 A N 0.426 123.276 122.820 0.051 0.000 2.169 24 A HA 0.172 4.496 4.320 0.006 0.000 0.212 24 A C 1.301 179.036 177.584 0.251 0.000 1.153 24 A CA -0.249 51.876 52.037 0.146 0.000 0.756 24 A CB -0.312 18.777 19.000 0.147 0.000 0.813 24 A HN 0.231 nan 8.150 nan 0.000 0.471 25 I N 1.420 122.070 120.570 0.134 0.000 2.471 25 I HA 0.034 4.207 4.170 0.006 0.000 0.286 25 I C -0.167 175.977 176.117 0.045 0.000 1.079 25 I CA -0.443 60.919 61.300 0.104 0.000 1.398 25 I CB 0.682 38.627 38.000 -0.092 0.000 1.403 25 I HN 0.105 nan 8.210 nan 0.000 0.530 26 D N 9.794 130.215 120.400 0.035 0.000 2.358 26 D HA 0.083 4.727 4.640 0.006 0.000 0.258 26 D C -1.578 174.664 176.300 -0.097 0.000 1.223 26 D CA -2.026 51.995 54.000 0.035 0.000 0.886 26 D CB 1.335 42.182 40.800 0.078 0.000 1.120 26 D HN 0.210 nan 8.370 nan 0.000 0.482 27 P HA -0.077 nan 4.420 nan 0.000 0.221 27 P C 0.607 177.578 177.300 -0.549 0.000 1.145 27 P CA 0.924 63.782 63.100 -0.404 0.000 0.795 27 P CB -0.006 31.345 31.700 -0.582 0.000 0.775 28 F N -2.277 117.641 119.950 -0.052 0.000 2.695 28 F HA 0.183 4.713 4.527 0.005 0.000 0.303 28 F C 1.884 177.651 175.800 -0.055 0.000 1.091 28 F CA -0.207 57.765 58.000 -0.046 0.000 1.300 28 F CB -0.641 38.344 39.000 -0.025 0.000 1.071 28 F HN -0.180 nan 8.300 nan 0.000 0.578 29 L N -0.350 120.882 121.223 0.015 0.000 2.007 29 L HA 0.009 4.352 4.340 0.006 0.000 0.205 29 L C 0.893 177.732 176.870 -0.052 0.000 1.073 29 L CA 1.390 56.203 54.840 -0.046 0.000 0.744 29 L CB -0.230 41.702 42.059 -0.211 0.000 0.898 29 L HN 0.053 nan 8.230 nan 0.000 0.435 30 c N -1.312 117.233 118.600 -0.091 0.000 2.349 30 c HA 0.482 5.056 4.570 0.006 0.000 0.361 30 c C 1.990 176.056 174.090 -0.040 0.000 1.189 30 c CA 0.045 56.341 56.329 -0.055 0.000 2.155 30 c CB 1.261 43.728 42.510 -0.073 0.000 2.336 30 c HN 0.620 nan 8.230 nan 0.000 0.540 31 T N -2.084 112.480 114.554 0.016 0.000 3.031 31 T HA 0.093 4.447 4.350 0.006 0.000 0.254 31 T C 0.100 174.698 174.700 -0.171 0.000 1.060 31 T CA 0.942 63.032 62.100 -0.018 0.000 1.135 31 T CB -0.194 68.749 68.868 0.124 0.000 0.896 31 T HN 0.788 nan 8.240 nan 0.000 0.472 32 H N -0.263 118.755 119.070 -0.086 0.000 2.759 32 H HA 0.716 5.276 4.556 0.006 0.000 0.354 32 H C -1.390 173.896 175.328 -0.069 0.000 1.074 32 H CA -0.807 55.203 56.048 -0.064 0.000 1.226 32 H CB 2.063 31.782 29.762 -0.072 0.000 1.648 32 H HN 0.031 nan 8.280 nan 0.000 0.529 33 V N 4.613 124.560 119.914 0.054 0.000 2.495 33 V HA 0.393 4.516 4.120 0.006 0.000 0.298 33 V C -0.085 176.037 176.094 0.048 0.000 1.031 33 V CA -0.597 61.710 62.300 0.011 0.000 0.871 33 V CB 1.542 33.356 31.823 -0.014 0.000 0.988 33 V HN 0.637 nan 8.190 nan 0.000 0.432 34 I N 4.485 125.018 120.570 -0.063 0.000 2.378 34 I HA 0.376 4.549 4.170 0.006 0.000 0.291 34 I C -0.993 175.158 176.117 0.055 0.000 0.992 34 I CA -0.727 60.530 61.300 -0.072 0.000 1.154 34 I CB 1.572 39.297 38.000 -0.459 0.000 1.315 34 I HN 0.590 nan 8.210 nan 0.000 0.448 35 Y N 5.512 125.843 120.300 0.052 0.000 2.336 35 Y HA 0.329 4.883 4.550 0.006 0.000 0.335 35 Y C -0.055 175.837 175.900 -0.013 0.000 1.046 35 Y CA 0.148 58.312 58.100 0.107 0.000 1.198 35 Y CB 1.026 39.636 38.460 0.249 0.000 1.182 35 Y HN 0.513 nan 8.280 nan 0.000 0.502 36 S N 6.428 121.902 115.700 -0.376 0.000 2.473 36 S HA 0.630 5.104 4.470 0.006 0.000 0.307 36 S C -1.429 172.911 174.600 -0.434 0.000 1.094 36 S CA -0.528 57.275 58.200 -0.660 0.000 1.070 36 S CB 0.803 63.178 63.200 -1.376 0.000 1.019 36 S HN 0.515 nan 8.310 nan 0.000 0.480 37 F N 0.930 120.946 119.950 0.110 0.000 2.613 37 F HA 0.746 5.277 4.527 0.005 0.000 0.314 37 F C 0.343 176.339 175.800 0.327 0.000 1.075 37 F CA -0.896 57.210 58.000 0.177 0.000 0.945 37 F CB 1.459 40.469 39.000 0.017 0.000 1.310 37 F HN 0.646 nan 8.300 nan 0.000 0.467 38 A N 1.545 124.708 122.820 0.572 0.000 2.269 38 A HA 0.650 4.973 4.320 0.006 0.000 0.319 38 A C -0.678 177.250 177.584 0.573 0.000 1.110 38 A CA -0.397 51.960 52.037 0.534 0.000 0.847 38 A CB 0.862 20.061 19.000 0.333 0.000 1.161 38 A HN 0.744 nan 8.150 nan 0.000 0.497 39 N N -0.776 118.233 118.700 0.515 0.000 2.592 39 N HA 0.655 5.399 4.740 0.006 0.000 0.292 39 N C -1.226 174.390 175.510 0.177 0.000 1.260 39 N CA -0.559 52.753 53.050 0.438 0.000 0.910 39 N CB 0.933 39.550 38.487 0.216 0.000 1.257 39 N HN 0.484 nan 8.380 nan 0.000 0.569 40 I N 0.561 121.213 120.570 0.137 0.000 2.447 40 I HA 0.299 4.472 4.170 0.006 0.000 0.287 40 I C -0.643 175.428 176.117 -0.075 0.000 1.023 40 I CA -0.540 60.740 61.300 -0.033 0.000 1.083 40 I CB 1.733 39.602 38.000 -0.218 0.000 1.245 40 I HN 0.277 nan 8.210 nan 0.000 0.434 41 S N 4.324 119.988 115.700 -0.059 0.000 2.557 41 S HA 0.390 4.864 4.470 0.006 0.000 0.291 41 S C -0.008 174.566 174.600 -0.044 0.000 1.116 41 S CA -0.545 57.614 58.200 -0.068 0.000 0.992 41 S CB 0.880 64.051 63.200 -0.049 0.000 1.028 41 S HN 0.809 nan 8.310 nan 0.000 0.484 42 N N 3.326 121.992 118.700 -0.056 0.000 2.721 42 N HA -0.188 4.555 4.740 0.006 0.000 0.249 42 N C -0.509 174.991 175.510 -0.017 0.000 1.072 42 N CA 0.475 53.505 53.050 -0.034 0.000 0.710 42 N CB -1.023 37.456 38.487 -0.012 0.000 0.993 42 N HN 0.708 nan 8.380 nan 0.000 0.547 43 N N -1.213 117.463 118.700 -0.040 0.000 2.741 43 N HA -0.179 4.564 4.740 0.006 0.000 0.250 43 N C -1.020 174.556 175.510 0.110 0.000 1.115 43 N CA 1.600 54.644 53.050 -0.009 0.000 0.724 43 N CB -0.813 37.678 38.487 0.006 0.000 1.090 43 N HN 0.710 nan 8.380 nan 0.000 0.558 44 E N -0.136 120.122 120.200 0.096 0.000 2.317 44 E HA 0.419 4.772 4.350 0.006 0.000 0.270 44 E C 0.082 176.753 176.600 0.119 0.000 0.885 44 E CA -0.909 55.583 56.400 0.153 0.000 0.760 44 E CB 2.342 32.082 29.700 0.067 0.000 1.227 44 E HN 0.161 nan 8.360 nan 0.000 0.434 45 I N 1.500 122.142 120.570 0.120 0.000 2.813 45 I HA 0.005 4.178 4.170 0.006 0.000 0.287 45 I C -0.456 175.425 176.117 -0.393 0.000 1.196 45 I CA 0.954 62.218 61.300 -0.061 0.000 1.421 45 I CB 0.405 38.302 38.000 -0.172 0.000 1.365 45 I HN 0.539 nan 8.210 nan 0.000 0.591 46 D N 3.229 123.446 120.400 -0.306 0.000 2.639 46 D HA 0.296 4.940 4.640 0.006 0.000 0.271 46 D C -0.965 175.406 176.300 0.118 0.000 1.254 46 D CA -0.158 53.738 54.000 -0.173 0.000 0.810 46 D CB 1.656 42.451 40.800 -0.009 0.000 1.351 46 D HN 0.618 nan 8.370 nan 0.000 0.427 47 T N -1.580 113.163 114.554 0.315 0.000 2.766 47 T HA 0.135 4.489 4.350 0.006 0.000 0.295 47 T C 0.401 175.328 174.700 0.378 0.000 1.024 47 T CA -0.301 62.041 62.100 0.403 0.000 1.018 47 T CB 1.052 70.079 68.868 0.265 0.000 1.002 47 T HN 0.525 nan 8.240 nan 0.000 0.532 48 W N 0.153 121.601 121.300 0.246 0.000 3.517 48 W HA 0.265 4.929 4.660 0.006 0.000 0.234 48 W C 0.054 176.720 176.519 0.245 0.000 0.972 48 W CA 0.114 57.612 57.345 0.254 0.000 2.002 48 W CB 0.127 29.786 29.460 0.333 0.000 1.018 48 W HN 0.584 nan 8.180 nan 0.000 0.712 49 E N 1.670 122.246 120.200 0.626 0.000 2.319 49 E HA 0.007 4.360 4.350 0.006 0.000 0.268 49 E C 1.418 178.192 176.600 0.289 0.000 1.050 49 E CA -0.148 56.550 56.400 0.496 0.000 0.878 49 E CB 0.115 30.038 29.700 0.371 0.000 1.066 49 E HN 0.298 nan 8.360 nan 0.000 0.406 50 W N 3.465 124.911 121.300 0.242 0.000 2.350 50 W HA -0.164 4.499 4.660 0.006 0.000 0.289 50 W C 0.573 177.169 176.519 0.129 0.000 1.215 50 W CA 1.228 58.670 57.345 0.162 0.000 1.236 50 W CB -0.658 28.895 29.460 0.156 0.000 1.130 50 W HN 0.382 nan 8.180 nan 0.000 0.541 51 N N 0.602 118.756 118.700 -0.909 0.000 2.273 51 N HA -0.045 4.699 4.740 0.006 0.000 0.231 51 N C 0.517 175.750 175.510 -0.461 0.000 1.134 51 N CA 0.201 52.736 53.050 -0.859 0.000 0.856 51 N CB -0.715 36.898 38.487 -1.455 0.000 1.068 51 N HN -0.111 nan 8.380 nan 0.000 0.510 52 D N 0.842 121.031 120.400 -0.352 0.000 2.116 52 D HA -0.159 4.485 4.640 0.006 0.000 0.193 52 D C 2.138 177.873 176.300 -0.941 0.000 0.998 52 D CA 1.685 55.359 54.000 -0.543 0.000 0.836 52 D CB -0.072 40.413 40.800 -0.525 0.000 0.951 52 D HN 0.292 nan 8.370 nan 0.000 0.449 53 V N -1.152 118.350 119.914 -0.688 0.000 2.469 53 V HA -0.212 3.911 4.120 0.006 0.000 0.251 53 V C 2.089 178.034 176.094 -0.248 0.000 1.064 53 V CA 2.092 64.094 62.300 -0.495 0.000 1.066 53 V CB -1.158 30.571 31.823 -0.156 0.000 0.667 53 V HN 0.029 nan 8.190 nan 0.000 0.461 54 T N 0.947 115.364 114.554 -0.229 0.000 2.812 54 T HA 0.133 4.486 4.350 0.006 0.000 0.264 54 T C 1.867 176.504 174.700 -0.106 0.000 1.042 54 T CA 1.786 63.806 62.100 -0.134 0.000 1.140 54 T CB -0.286 68.500 68.868 -0.136 0.000 0.870 54 T HN 0.437 nan 8.240 nan 0.000 0.445 55 L N -0.187 120.956 121.223 -0.133 0.000 2.141 55 L HA -0.053 4.290 4.340 0.006 0.000 0.209 55 L C 2.445 179.315 176.870 0.001 0.000 1.094 55 L CA 1.154 55.992 54.840 -0.003 0.000 0.763 55 L CB -0.635 41.509 42.059 0.143 0.000 0.908 55 L HN 0.258 nan 8.230 nan 0.000 0.437 56 Y N 0.471 120.628 120.300 -0.238 0.000 2.128 56 Y HA -0.299 4.255 4.550 0.006 0.000 0.284 56 Y C 2.487 178.218 175.900 -0.281 0.000 1.154 56 Y CA 1.353 59.257 58.100 -0.326 0.000 1.149 56 Y CB -0.927 37.350 38.460 -0.306 0.000 0.976 56 Y HN 0.291 nan 8.280 nan 0.000 0.505 57 D N -0.895 119.497 120.400 -0.013 0.000 2.144 57 D HA -0.136 4.507 4.640 0.006 0.000 0.199 57 D C 1.905 178.155 176.300 -0.082 0.000 0.984 57 D CA 1.896 55.858 54.000 -0.062 0.000 0.834 57 D CB 0.000 40.778 40.800 -0.038 0.000 0.955 57 D HN 0.232 nan 8.370 nan 0.000 0.465 58 T N 0.177 114.694 114.554 -0.061 0.000 2.777 58 T HA -0.122 4.231 4.350 0.006 0.000 0.266 58 T C 1.782 176.427 174.700 -0.091 0.000 1.040 58 T CA 0.978 63.040 62.100 -0.063 0.000 1.141 58 T CB -0.344 68.504 68.868 -0.033 0.000 0.868 58 T HN 0.120 nan 8.240 nan 0.000 0.444 59 L N 1.832 122.999 121.223 -0.093 0.000 2.017 59 L HA 0.003 4.347 4.340 0.006 0.000 0.208 59 L C 1.681 178.457 176.870 -0.156 0.000 1.073 59 L CA 1.830 56.601 54.840 -0.115 0.000 0.745 59 L CB -0.844 41.197 42.059 -0.030 0.000 0.894 59 L HN 0.184 nan 8.230 nan 0.000 0.432 60 N N -1.429 117.145 118.700 -0.210 0.000 2.512 60 N HA -0.123 4.620 4.740 0.006 0.000 0.183 60 N C 1.347 176.751 175.510 -0.176 0.000 1.073 60 N CA 1.018 53.924 53.050 -0.240 0.000 0.911 60 N CB -0.090 38.187 38.487 -0.350 0.000 0.964 60 N HN 0.609 nan 8.380 nan 0.000 0.447 61 T N -1.452 113.017 114.554 -0.140 0.000 3.085 61 T HA 0.078 4.432 4.350 0.006 0.000 0.263 61 T C 1.607 176.235 174.700 -0.119 0.000 1.127 61 T CA 0.265 62.296 62.100 -0.115 0.000 1.103 61 T CB -0.241 68.573 68.868 -0.089 0.000 0.921 61 T HN 0.140 nan 8.240 nan 0.000 0.510 62 L N -0.019 121.121 121.223 -0.139 0.000 2.265 62 L HA 0.026 4.370 4.340 0.006 0.000 0.215 62 L C 2.625 179.381 176.870 -0.191 0.000 1.117 62 L CA 1.174 55.917 54.840 -0.161 0.000 0.782 62 L CB -0.433 41.521 42.059 -0.176 0.000 0.914 62 L HN 0.262 nan 8.230 nan 0.000 0.441 63 K N -0.213 120.084 120.400 -0.170 0.000 2.504 63 K HA -0.046 4.278 4.320 0.006 0.000 0.195 63 K C 1.540 178.061 176.600 -0.131 0.000 1.036 63 K CA 0.367 56.555 56.287 -0.165 0.000 0.984 63 K CB 0.006 32.415 32.500 -0.151 0.000 0.788 63 K HN 0.269 nan 8.250 nan 0.000 0.488 64 N N 0.452 119.085 118.700 -0.112 0.000 2.416 64 N HA -0.028 4.716 4.740 0.006 0.000 0.177 64 N C 1.259 176.732 175.510 -0.061 0.000 1.036 64 N CA 0.728 53.732 53.050 -0.076 0.000 0.901 64 N CB 0.251 38.700 38.487 -0.063 0.000 0.976 64 N HN 0.192 nan 8.380 nan 0.000 0.444 65 R N -0.041 120.401 120.500 -0.097 0.000 2.128 65 R HA 0.112 4.456 4.340 0.006 0.000 0.211 65 R C 0.040 176.269 176.300 -0.118 0.000 1.067 65 R CA 0.363 56.424 56.100 -0.065 0.000 1.010 65 R CB 0.113 30.362 30.300 -0.086 0.000 0.922 65 R HN 0.021 nan 8.270 nan 0.000 0.457 66 N N 0.759 119.265 118.700 -0.324 0.000 2.682 66 N HA 0.170 4.914 4.740 0.006 0.000 0.252 66 N C -2.381 173.014 175.510 -0.193 0.000 1.081 66 N CA -2.272 50.558 53.050 -0.366 0.000 0.844 66 N CB 1.660 39.622 38.487 -0.875 0.000 1.167 66 N HN -0.220 nan 8.380 nan 0.000 0.523 67 P HA -0.060 nan 4.420 nan 0.000 0.225 67 P C 0.768 178.021 177.300 -0.078 0.000 1.148 67 P CA 0.911 63.968 63.100 -0.072 0.000 0.779 67 P CB 0.418 32.098 31.700 -0.032 0.000 0.780 68 K N -0.980 119.375 120.400 -0.075 0.000 2.365 68 K HA 0.100 4.423 4.320 0.006 0.000 0.197 68 K C 0.990 177.504 176.600 -0.142 0.000 1.042 68 K CA -0.097 56.142 56.287 -0.080 0.000 0.987 68 K CB -0.398 32.080 32.500 -0.038 0.000 0.779 68 K HN 0.275 nan 8.250 nan 0.000 0.484 69 L N 2.599 123.717 121.223 -0.175 0.000 2.490 69 L HA -0.043 4.300 4.340 0.006 0.000 0.274 69 L C -0.055 176.691 176.870 -0.206 0.000 1.201 69 L CA 0.720 55.432 54.840 -0.213 0.000 0.869 69 L CB 0.398 42.321 42.059 -0.227 0.000 1.123 69 L HN -0.068 nan 8.230 nan 0.000 0.484 70 K N 2.822 123.063 120.400 -0.265 0.000 2.259 70 K HA 0.494 4.817 4.320 0.006 0.000 0.252 70 K C -0.378 176.187 176.600 -0.058 0.000 0.936 70 K CA -0.510 55.666 56.287 -0.184 0.000 0.810 70 K CB 2.140 34.471 32.500 -0.282 0.000 1.143 70 K HN 0.672 nan 8.250 nan 0.000 0.427 71 T N -0.441 114.137 114.554 0.039 0.000 2.887 71 T HA 0.780 5.134 4.350 0.006 0.000 0.288 71 T C -0.371 174.518 174.700 0.315 0.000 1.021 71 T CA -0.835 61.361 62.100 0.161 0.000 1.000 71 T CB 1.158 70.090 68.868 0.107 0.000 1.034 71 T HN 0.212 nan 8.240 nan 0.000 0.467 72 L N 1.320 122.733 121.223 0.318 0.000 2.376 72 L HA 0.742 5.085 4.340 0.006 0.000 0.258 72 L C -1.196 175.623 176.870 -0.085 0.000 1.013 72 L CA -1.007 53.941 54.840 0.179 0.000 0.822 72 L CB 2.108 44.261 42.059 0.156 0.000 1.388 72 L HN 0.720 nan 8.230 nan 0.000 0.413 73 L N 0.535 121.523 121.223 -0.392 0.000 2.313 73 L HA 0.700 5.043 4.340 0.006 0.000 0.283 73 L C -0.275 176.564 176.870 -0.051 0.000 1.013 73 L CA 0.156 54.682 54.840 -0.523 0.000 0.816 73 L CB 1.718 43.158 42.059 -1.032 0.000 1.236 73 L HN 0.558 nan 8.230 nan 0.000 0.419 74 S N 4.087 119.868 115.700 0.136 0.000 2.480 74 S HA 0.723 5.197 4.470 0.006 0.000 0.286 74 S C -0.630 174.233 174.600 0.438 0.000 1.180 74 S CA -0.555 57.843 58.200 0.330 0.000 1.075 74 S CB 0.699 64.200 63.200 0.501 0.000 0.996 74 S HN 0.679 nan 8.310 nan 0.000 0.487 75 V N 3.027 123.151 119.914 0.349 0.000 2.483 75 V HA 1.012 5.135 4.120 0.006 0.000 0.295 75 V C 0.889 177.008 176.094 0.042 0.000 1.035 75 V CA 0.322 62.757 62.300 0.226 0.000 0.896 75 V CB 0.271 32.212 31.823 0.197 0.000 0.986 75 V HN 1.334 nan 8.190 nan 0.000 0.447 76 G N 2.338 110.917 108.800 -0.367 0.000 2.785 76 G HA2 0.483 4.446 3.960 0.006 0.000 0.218 76 G HA3 0.483 4.446 3.960 0.006 0.000 0.218 76 G C 0.708 175.076 174.900 -0.887 0.000 1.251 76 G CA 0.173 44.846 45.100 -0.711 0.000 1.129 76 G HN 2.970 nan 8.290 nan 0.000 0.573 77 G N -2.384 105.745 108.800 -1.119 0.000 2.661 77 G HA2 0.024 3.987 3.960 0.006 0.000 0.685 77 G HA3 0.024 3.987 3.960 0.006 0.000 0.685 77 G C 0.720 175.209 174.900 -0.686 0.000 1.298 77 G CA 0.529 44.629 45.100 -1.667 0.000 0.855 77 G HN 1.355 nan 8.290 nan 0.000 0.560 78 W N -0.094 120.968 121.300 -0.397 0.000 2.392 78 W HA -0.050 4.613 4.660 0.005 0.000 0.279 78 W C 1.905 178.369 176.519 -0.093 0.000 1.225 78 W CA 1.445 58.676 57.345 -0.190 0.000 1.233 78 W CB -0.161 29.209 29.460 -0.150 0.000 1.122 78 W HN 0.503 nan 8.180 nan 0.000 0.561 79 N N -0.598 118.173 118.700 0.118 0.000 2.295 79 N HA 0.043 4.786 4.740 0.006 0.000 0.221 79 N C -1.024 174.645 175.510 0.265 0.000 1.129 79 N CA -0.028 53.116 53.050 0.156 0.000 0.836 79 N CB -0.356 38.209 38.487 0.130 0.000 1.040 79 N HN -0.186 nan 8.380 nan 0.000 0.494 80 F N 0.480 120.453 119.950 0.038 0.000 2.427 80 F HA 0.522 5.053 4.527 0.006 0.000 0.348 80 F C 0.779 176.561 175.800 -0.031 0.000 1.125 80 F CA -1.216 56.801 58.000 0.028 0.000 0.989 80 F CB 0.783 39.764 39.000 -0.032 0.000 1.165 80 F HN -0.059 nan 8.300 nan 0.000 0.442 81 G N 7.426 116.102 108.800 -0.207 0.000 2.272 81 G HA2 0.149 4.113 3.960 0.006 0.000 0.247 81 G HA3 0.149 4.113 3.960 0.006 0.000 0.247 81 G C -1.778 173.149 174.900 0.044 0.000 1.272 81 G CA -0.884 44.163 45.100 -0.090 0.000 0.921 81 G HN 0.582 nan 8.290 nan 0.000 0.495 82 P HA -0.082 nan 4.420 nan 0.000 0.223 82 P C 0.917 178.315 177.300 0.162 0.000 1.151 82 P CA 0.940 64.195 63.100 0.257 0.000 0.787 82 P CB 0.454 32.372 31.700 0.364 0.000 0.788 83 E N 0.542 120.786 120.200 0.075 0.000 2.150 83 E HA -0.121 4.232 4.350 0.006 0.000 0.193 83 E C 2.173 178.728 176.600 -0.075 0.000 0.985 83 E CA 0.944 57.359 56.400 0.025 0.000 0.814 83 E CB -0.813 28.882 29.700 -0.008 0.000 0.752 83 E HN 0.296 nan 8.360 nan 0.000 0.466 84 R N -0.393 120.008 120.500 -0.165 0.000 2.092 84 R HA -0.052 4.292 4.340 0.006 0.000 0.231 84 R C 1.893 178.026 176.300 -0.278 0.000 1.119 84 R CA 1.109 57.038 56.100 -0.285 0.000 0.970 84 R CB -0.365 29.591 30.300 -0.575 0.000 0.864 84 R HN 0.152 nan 8.270 nan 0.000 0.440 85 F N 1.033 120.771 119.950 -0.353 0.000 2.146 85 F HA -0.147 4.384 4.527 0.006 0.000 0.298 85 F C 2.552 177.868 175.800 -0.807 0.000 1.096 85 F CA 1.238 58.741 58.000 -0.830 0.000 1.275 85 F CB -0.364 37.545 39.000 -1.819 0.000 1.008 85 F HN -0.096 nan 8.300 nan 0.000 0.480 86 S N -0.007 115.544 115.700 -0.249 0.000 2.359 86 S HA -0.287 4.186 4.470 0.006 0.000 0.222 86 S C 2.382 176.950 174.600 -0.054 0.000 1.038 86 S CA 1.410 59.632 58.200 0.036 0.000 1.051 86 S CB -0.944 62.349 63.200 0.156 0.000 0.944 86 S HN 0.408 nan 8.310 nan 0.000 0.433 87 A N 1.008 123.771 122.820 -0.096 0.000 1.917 87 A HA -0.138 4.186 4.320 0.006 0.000 0.219 87 A C 2.110 179.617 177.584 -0.128 0.000 1.182 87 A CA 1.632 53.603 52.037 -0.109 0.000 0.633 87 A CB -0.785 18.143 19.000 -0.120 0.000 0.819 87 A HN 0.515 nan 8.150 nan 0.000 0.448 88 I N -0.644 119.822 120.570 -0.172 0.000 2.252 88 I HA -0.218 3.956 4.170 0.006 0.000 0.245 88 I C 2.903 178.971 176.117 -0.082 0.000 1.102 88 I CA 1.045 62.249 61.300 -0.158 0.000 1.385 88 I CB -0.222 37.606 38.000 -0.286 0.000 1.064 88 I HN 0.346 nan 8.210 nan 0.000 0.414 89 A N 0.188 122.970 122.820 -0.063 0.000 1.968 89 A HA -0.131 4.193 4.320 0.006 0.000 0.217 89 A C 2.386 179.944 177.584 -0.042 0.000 1.169 89 A CA 1.717 53.786 52.037 0.053 0.000 0.638 89 A CB -0.591 18.546 19.000 0.228 0.000 0.812 89 A HN 0.442 nan 8.150 nan 0.000 0.446 90 S N 0.046 115.608 115.700 -0.229 0.000 2.481 90 S HA 0.016 4.489 4.470 0.006 0.000 0.231 90 S C 0.637 175.049 174.600 -0.313 0.000 0.996 90 S CA 0.603 58.429 58.200 -0.622 0.000 0.942 90 S CB -0.063 62.814 63.200 -0.538 0.000 0.768 90 S HN 0.558 nan 8.310 nan 0.000 0.520 91 K N 2.100 122.413 120.400 -0.144 0.000 2.339 91 K HA 0.259 4.582 4.320 0.006 0.000 0.264 91 K C 1.059 177.644 176.600 -0.025 0.000 0.986 91 K CA -0.003 56.241 56.287 -0.072 0.000 0.866 91 K CB 1.356 33.820 32.500 -0.059 0.000 1.103 91 K HN 0.213 nan 8.250 nan 0.000 0.441 92 T N -0.445 114.107 114.554 -0.003 0.000 2.822 92 T HA -0.268 4.086 4.350 0.006 0.000 0.270 92 T C 1.702 176.413 174.700 0.019 0.000 1.064 92 T CA 1.396 63.508 62.100 0.019 0.000 1.131 92 T CB 0.016 68.898 68.868 0.023 0.000 0.858 92 T HN 0.430 nan 8.240 nan 0.000 0.483 93 Q N 1.381 121.186 119.800 0.009 0.000 2.096 93 Q HA 0.048 4.392 4.340 0.006 0.000 0.197 93 Q C 2.643 178.655 176.000 0.019 0.000 0.964 93 Q CA 1.710 57.520 55.803 0.013 0.000 0.838 93 Q CB -0.266 28.474 28.738 0.005 0.000 0.906 93 Q HN 0.809 nan 8.270 nan 0.000 0.444 94 S N -0.442 115.264 115.700 0.009 0.000 2.428 94 S HA -0.116 4.357 4.470 0.006 0.000 0.230 94 S C 1.879 176.514 174.600 0.059 0.000 1.014 94 S CA 0.854 59.062 58.200 0.014 0.000 0.957 94 S CB -0.223 62.962 63.200 -0.025 0.000 0.784 94 S HN 0.295 nan 8.310 nan 0.000 0.499 95 R N 1.518 122.055 120.500 0.061 0.000 2.075 95 R HA 0.078 4.421 4.340 0.006 0.000 0.232 95 R C 2.719 179.095 176.300 0.125 0.000 1.126 95 R CA 0.974 57.145 56.100 0.118 0.000 0.963 95 R CB -0.224 30.130 30.300 0.090 0.000 0.858 95 R HN 0.375 nan 8.270 nan 0.000 0.435 96 R N -0.237 120.305 120.500 0.070 0.000 2.092 96 R HA -0.088 4.256 4.340 0.006 0.000 0.231 96 R C 1.549 177.877 176.300 0.047 0.000 1.119 96 R CA 1.897 58.023 56.100 0.044 0.000 0.970 96 R CB -0.223 30.093 30.300 0.028 0.000 0.864 96 R HN 0.243 nan 8.270 nan 0.000 0.440 97 T N 0.927 115.521 114.554 0.067 0.000 2.737 97 T HA -0.148 4.206 4.350 0.006 0.000 0.265 97 T C 1.316 176.078 174.700 0.103 0.000 1.038 97 T CA 1.430 63.571 62.100 0.070 0.000 1.144 97 T CB -0.388 68.519 68.868 0.064 0.000 0.866 97 T HN 0.261 nan 8.240 nan 0.000 0.434 98 F N 1.815 121.759 119.950 -0.009 0.000 2.102 98 F HA -0.012 4.519 4.527 0.005 0.000 0.298 98 F C 1.958 177.766 175.800 0.014 0.000 1.105 98 F CA 0.735 58.728 58.000 -0.012 0.000 1.239 98 F CB -0.715 38.269 39.000 -0.026 0.000 0.991 98 F HN 0.087 nan 8.300 nan 0.000 0.474 99 I N 0.416 120.847 120.570 -0.231 0.000 2.208 99 I HA -0.325 3.848 4.170 0.006 0.000 0.245 99 I C 2.493 178.509 176.117 -0.167 0.000 1.097 99 I CA 1.414 62.535 61.300 -0.298 0.000 1.363 99 I CB -0.514 37.410 38.000 -0.126 0.000 1.051 99 I HN 0.075 nan 8.210 nan 0.000 0.413 100 K N 0.518 120.875 120.400 -0.070 0.000 2.209 100 K HA -0.139 4.185 4.320 0.006 0.000 0.204 100 K C 2.233 178.829 176.600 -0.005 0.000 1.048 100 K CA 1.763 58.042 56.287 -0.015 0.000 0.940 100 K CB -0.182 32.323 32.500 0.009 0.000 0.729 100 K HN 0.438 nan 8.250 nan 0.000 0.451 101 S N -0.068 115.611 115.700 -0.036 0.000 2.489 101 S HA -0.029 4.445 4.470 0.006 0.000 0.228 101 S C 2.068 176.676 174.600 0.013 0.000 0.995 101 S CA 0.424 58.627 58.200 0.005 0.000 0.934 101 S CB -0.201 63.008 63.200 0.014 0.000 0.771 101 S HN -0.050 nan 8.310 nan 0.000 0.522 102 V N 3.110 122.982 119.914 -0.070 0.000 2.244 102 V HA -0.025 4.098 4.120 0.006 0.000 0.244 102 V C -0.282 175.893 176.094 0.134 0.000 1.042 102 V CA 1.728 64.034 62.300 0.010 0.000 1.006 102 V CB -1.741 30.045 31.823 -0.062 0.000 0.641 102 V HN 0.356 nan 8.190 nan 0.000 0.446 103 P HA -0.119 nan 4.420 nan 0.000 0.214 103 P C -1.350 175.983 177.300 0.056 0.000 1.163 103 P CA 2.111 65.235 63.100 0.039 0.000 0.889 103 P CB -1.275 30.451 31.700 0.044 0.000 0.790 104 P HA -0.171 nan 4.420 nan 0.000 0.216 104 P C 1.475 178.841 177.300 0.110 0.000 1.150 104 P CA 1.069 64.213 63.100 0.073 0.000 0.837 104 P CB -0.480 31.270 31.700 0.083 0.000 0.786 105 F N -0.149 119.832 119.950 0.051 0.000 2.102 105 F HA -0.162 4.369 4.527 0.005 0.000 0.298 105 F C 1.886 177.778 175.800 0.153 0.000 1.105 105 F CA 1.360 59.437 58.000 0.128 0.000 1.239 105 F CB -0.885 38.212 39.000 0.162 0.000 0.991 105 F HN -0.257 nan 8.300 nan 0.000 0.474 106 L N 0.203 121.578 121.223 0.252 0.000 2.046 106 L HA -0.185 4.158 4.340 0.006 0.000 0.208 106 L C 2.490 179.385 176.870 0.042 0.000 1.077 106 L CA 1.581 56.529 54.840 0.179 0.000 0.747 106 L CB -1.197 40.924 42.059 0.103 0.000 0.896 106 L HN 0.003 nan 8.230 nan 0.000 0.432 107 R N -1.039 119.448 120.500 -0.022 0.000 2.073 107 R HA -0.099 4.244 4.340 0.006 0.000 0.234 107 R C 2.281 178.494 176.300 -0.145 0.000 1.134 107 R CA 1.787 57.841 56.100 -0.077 0.000 0.952 107 R CB -0.988 29.275 30.300 -0.063 0.000 0.850 107 R HN 0.301 nan 8.270 nan 0.000 0.433 108 T N -0.041 114.382 114.554 -0.219 0.000 2.746 108 T HA -0.112 4.241 4.350 0.006 0.000 0.267 108 T C 1.024 175.410 174.700 -0.523 0.000 1.039 108 T CA 1.391 63.255 62.100 -0.392 0.000 1.142 108 T CB -0.232 68.303 68.868 -0.555 0.000 0.866 108 T HN 0.348 nan 8.240 nan 0.000 0.444 109 H N -0.254 118.683 119.070 -0.223 0.000 2.539 109 H HA 0.350 4.909 4.556 0.006 0.000 0.269 109 H C 1.818 176.911 175.328 -0.392 0.000 0.980 109 H CA 0.488 56.383 56.048 -0.256 0.000 1.152 109 H CB 0.076 29.684 29.762 -0.257 0.000 1.407 109 H HN 0.527 nan 8.280 nan 0.000 0.564 110 G N 0.903 109.559 108.800 -0.239 0.000 2.136 110 G HA2 -0.267 3.696 3.960 0.006 0.000 0.242 110 G HA3 -0.267 3.696 3.960 0.006 0.000 0.242 110 G C -0.182 174.495 174.900 -0.372 0.000 0.989 110 G CA -0.216 44.709 45.100 -0.292 0.000 0.682 110 G HN 0.174 nan 8.290 nan 0.000 0.522 111 F N 0.541 120.413 119.950 -0.129 0.000 2.380 111 F HA 0.448 4.979 4.527 0.005 0.000 0.325 111 F C 1.346 177.089 175.800 -0.094 0.000 1.136 111 F CA -0.415 57.518 58.000 -0.112 0.000 1.171 111 F CB 0.830 39.760 39.000 -0.117 0.000 1.230 111 F HN -0.020 nan 8.300 nan 0.000 0.554 112 D N 0.604 121.095 120.400 0.152 0.000 2.369 112 D HA 0.265 4.908 4.640 0.006 0.000 0.211 112 D C 0.707 177.034 176.300 0.045 0.000 1.077 112 D CA 0.461 54.494 54.000 0.055 0.000 0.842 112 D CB 0.786 41.614 40.800 0.046 0.000 0.947 112 D HN 0.634 nan 8.370 nan 0.000 0.509 113 G N 0.406 109.257 108.800 0.086 0.000 2.349 113 G HA2 0.401 4.365 3.960 0.006 0.000 0.294 113 G HA3 0.401 4.365 3.960 0.006 0.000 0.294 113 G C -2.309 172.640 174.900 0.082 0.000 1.380 113 G CA -0.782 44.348 45.100 0.050 0.000 0.811 113 G HN 0.044 nan 8.290 nan 0.000 0.519 114 L N 0.292 121.613 121.223 0.162 0.000 2.365 114 L HA 0.823 5.166 4.340 0.006 0.000 0.273 114 L C -1.251 175.698 176.870 0.132 0.000 1.000 114 L CA -0.609 54.330 54.840 0.166 0.000 0.819 114 L CB 2.196 44.430 42.059 0.291 0.000 1.284 114 L HN 0.619 nan 8.230 nan 0.000 0.418 115 D N 3.654 124.128 120.400 0.123 0.000 2.308 115 D HA 0.418 5.062 4.640 0.006 0.000 0.242 115 D C -1.261 175.144 176.300 0.176 0.000 1.059 115 D CA -0.156 53.917 54.000 0.122 0.000 0.830 115 D CB 1.164 42.069 40.800 0.174 0.000 1.161 115 D HN 0.517 nan 8.370 nan 0.000 0.494 116 L N 3.083 124.379 121.223 0.123 0.000 2.257 116 L HA 0.609 4.952 4.340 0.006 0.000 0.290 116 L C 0.142 177.044 176.870 0.054 0.000 1.044 116 L CA -0.778 54.123 54.840 0.102 0.000 0.810 116 L CB 1.508 43.597 42.059 0.051 0.000 1.193 116 L HN 0.571 nan 8.230 nan 0.000 0.425 117 A N 4.255 127.086 122.820 0.019 0.000 3.215 117 A HA 0.171 4.494 4.320 0.006 0.000 0.320 117 A C -0.854 176.568 177.584 -0.269 0.000 1.084 117 A CA -0.444 51.527 52.037 -0.110 0.000 0.969 117 A CB -0.051 18.923 19.000 -0.044 0.000 1.064 117 A HN 0.718 nan 8.150 nan 0.000 0.513 118 W N 3.014 123.953 121.300 -0.600 0.000 2.481 118 W HA 0.519 5.182 4.660 0.006 0.000 0.320 118 W C -1.425 174.769 176.519 -0.543 0.000 1.209 118 W CA -0.884 56.007 57.345 -0.757 0.000 1.400 118 W CB 0.264 29.105 29.460 -1.032 0.000 1.361 118 W HN 0.359 nan 8.180 nan 0.000 0.456 119 L N 9.033 130.115 121.223 -0.235 0.000 2.356 119 L HA 0.345 4.688 4.340 0.006 0.000 0.264 119 L C -1.089 175.528 176.870 -0.423 0.000 1.029 119 L CA -0.660 53.629 54.840 -0.918 0.000 0.897 119 L CB 0.052 41.307 42.059 -1.340 0.000 1.256 119 L HN 0.223 nan 8.230 nan 0.000 0.444 120 Y N 1.548 121.907 120.300 0.099 0.000 2.581 120 Y HA 0.547 5.100 4.550 0.006 0.000 0.345 120 Y C -2.351 173.355 175.900 -0.323 0.000 1.036 120 Y CA -2.614 55.425 58.100 -0.101 0.000 1.042 120 Y CB 1.787 40.209 38.460 -0.063 0.000 1.289 120 Y HN 0.321 nan 8.280 nan 0.000 0.471 121 P HA 0.219 nan 4.420 nan 0.000 0.271 121 P C -0.116 176.930 177.300 -0.423 0.000 1.216 121 P CA -0.101 62.404 63.100 -0.992 0.000 0.776 121 P CB 0.811 31.583 31.700 -1.546 0.000 0.881 122 G N 1.236 109.908 108.800 -0.214 0.000 2.613 122 G HA2 0.213 4.177 3.960 0.006 0.000 0.303 122 G HA3 0.213 4.177 3.960 0.006 0.000 0.303 122 G C 0.809 175.636 174.900 -0.123 0.000 1.312 122 G CA -0.641 44.399 45.100 -0.099 0.000 1.036 122 G HN 0.444 nan 8.290 nan 0.000 0.513 123 R N -0.594 119.866 120.500 -0.068 0.000 2.103 123 R HA -0.078 4.265 4.340 0.006 0.000 0.242 123 R C 2.285 178.553 176.300 -0.054 0.000 1.142 123 R CA 1.411 57.473 56.100 -0.062 0.000 0.960 123 R CB -0.154 30.127 30.300 -0.031 0.000 0.858 123 R HN 0.503 nan 8.270 nan 0.000 0.439 124 R N -0.183 120.309 120.500 -0.012 0.000 2.307 124 R HA -0.017 4.326 4.340 0.006 0.000 0.199 124 R C 0.760 177.098 176.300 0.063 0.000 1.000 124 R CA 0.756 56.873 56.100 0.027 0.000 1.023 124 R CB 0.198 30.541 30.300 0.071 0.000 0.908 124 R HN 0.358 nan 8.270 nan 0.000 0.473 125 D N 0.325 120.731 120.400 0.009 0.000 2.355 125 D HA -0.057 4.586 4.640 0.006 0.000 0.206 125 D C 1.492 177.688 176.300 -0.173 0.000 1.010 125 D CA 0.334 54.352 54.000 0.030 0.000 0.875 125 D CB 0.158 40.918 40.800 -0.066 0.000 0.966 125 D HN 0.084 nan 8.370 nan 0.000 0.512 126 K N 1.529 121.782 120.400 -0.246 0.000 2.071 126 K HA -0.245 4.079 4.320 0.006 0.000 0.217 126 K C 2.128 178.597 176.600 -0.218 0.000 1.054 126 K CA 1.328 57.459 56.287 -0.260 0.000 0.937 126 K CB 0.108 32.495 32.500 -0.187 0.000 0.719 126 K HN -0.071 nan 8.250 nan 0.000 0.454 127 R N -0.301 120.039 120.500 -0.268 0.000 2.081 127 R HA -0.144 4.200 4.340 0.006 0.000 0.235 127 R C 2.127 178.271 176.300 -0.259 0.000 1.131 127 R CA 1.741 57.663 56.100 -0.296 0.000 0.960 127 R CB -0.300 29.757 30.300 -0.405 0.000 0.856 127 R HN 0.507 nan 8.270 nan 0.000 0.436 128 H N 0.326 119.408 119.070 0.020 0.000 2.462 128 H HA -0.084 4.476 4.556 0.006 0.000 0.292 128 H C 2.081 177.473 175.328 0.108 0.000 1.049 128 H CA 0.703 56.800 56.048 0.082 0.000 1.334 128 H CB -0.178 29.673 29.762 0.149 0.000 1.404 128 H HN 0.207 nan 8.280 nan 0.000 0.544 129 L N 0.689 121.972 121.223 0.100 0.000 2.017 129 L HA -0.163 4.181 4.340 0.006 0.000 0.208 129 L C 2.001 178.893 176.870 0.036 0.000 1.073 129 L CA 1.503 56.367 54.840 0.040 0.000 0.745 129 L CB -0.462 41.418 42.059 -0.297 0.000 0.894 129 L HN 0.193 nan 8.230 nan 0.000 0.432 130 T N -0.538 114.010 114.554 -0.010 0.000 2.720 130 T HA -0.189 4.165 4.350 0.006 0.000 0.268 130 T C 1.735 176.439 174.700 0.006 0.000 1.037 130 T CA 2.039 64.142 62.100 0.004 0.000 1.144 130 T CB -0.344 68.518 68.868 -0.011 0.000 0.864 130 T HN 0.455 nan 8.240 nan 0.000 0.444 131 T N 2.443 117.014 114.554 0.029 0.000 2.708 131 T HA -0.058 4.296 4.350 0.006 0.000 0.266 131 T C 1.900 176.615 174.700 0.026 0.000 1.037 131 T CA 0.999 63.117 62.100 0.031 0.000 1.146 131 T CB -0.553 68.370 68.868 0.092 0.000 0.865 131 T HN 0.143 nan 8.240 nan 0.000 0.435 132 L N 1.429 122.705 121.223 0.088 0.000 2.012 132 L HA -0.074 4.269 4.340 0.006 0.000 0.210 132 L C 2.431 179.310 176.870 0.014 0.000 1.073 132 L CA 1.594 56.494 54.840 0.101 0.000 0.748 132 L CB -0.842 41.343 42.059 0.210 0.000 0.891 132 L HN 0.086 nan 8.230 nan 0.000 0.431 133 V N -0.369 119.544 119.914 -0.001 0.000 2.307 133 V HA -0.294 3.830 4.120 0.006 0.000 0.245 133 V C 2.649 178.638 176.094 -0.174 0.000 1.045 133 V CA 2.062 64.329 62.300 -0.054 0.000 1.024 133 V CB -0.611 31.218 31.823 0.010 0.000 0.651 133 V HN 0.453 nan 8.190 nan 0.000 0.449 134 K N -0.134 120.114 120.400 -0.253 0.000 2.001 134 K HA -0.245 4.079 4.320 0.006 0.000 0.214 134 K C 2.184 178.594 176.600 -0.318 0.000 1.050 134 K CA 2.180 58.163 56.287 -0.506 0.000 0.934 134 K CB -0.227 32.039 32.500 -0.389 0.000 0.718 134 K HN 0.555 nan 8.250 nan 0.000 0.443 135 E N 0.112 120.199 120.200 -0.188 0.000 2.150 135 E HA -0.205 4.149 4.350 0.006 0.000 0.193 135 E C 1.906 178.396 176.600 -0.183 0.000 0.985 135 E CA 1.048 57.365 56.400 -0.138 0.000 0.814 135 E CB -0.045 29.614 29.700 -0.069 0.000 0.752 135 E HN 0.187 nan 8.360 nan 0.000 0.466 136 M N 1.233 120.689 119.600 -0.240 0.000 2.099 136 M HA -0.148 4.336 4.480 0.006 0.000 0.262 136 M C 2.014 177.936 176.300 -0.629 0.000 1.067 136 M CA 1.618 56.660 55.300 -0.430 0.000 1.124 136 M CB 0.037 32.377 32.600 -0.432 0.000 1.353 136 M HN -0.221 nan 8.290 nan 0.000 0.410 137 K N 0.304 120.444 120.400 -0.433 0.000 2.057 137 K HA 0.042 4.365 4.320 0.006 0.000 0.207 137 K C 1.817 178.347 176.600 -0.118 0.000 1.049 137 K CA 1.847 57.968 56.287 -0.277 0.000 0.931 137 K CB -0.862 31.575 32.500 -0.104 0.000 0.714 137 K HN 0.394 nan 8.250 nan 0.000 0.440 138 A N 0.534 123.280 122.820 -0.124 0.000 1.908 138 A HA -0.197 4.126 4.320 0.006 0.000 0.218 138 A C 2.141 179.724 177.584 -0.002 0.000 1.181 138 A CA 2.092 54.102 52.037 -0.046 0.000 0.627 138 A CB -0.702 18.259 19.000 -0.064 0.000 0.818 138 A HN 0.509 nan 8.150 nan 0.000 0.445 139 E N -0.784 119.396 120.200 -0.033 0.000 2.106 139 E HA -0.135 4.219 4.350 0.006 0.000 0.192 139 E C 1.552 178.285 176.600 0.222 0.000 0.984 139 E CA 1.199 57.630 56.400 0.052 0.000 0.806 139 E CB -0.383 29.323 29.700 0.010 0.000 0.750 139 E HN 0.500 nan 8.360 nan 0.000 0.458 140 F N 0.417 120.362 119.950 -0.007 0.000 2.186 140 F HA -0.005 4.525 4.527 0.005 0.000 0.299 140 F C 2.177 177.983 175.800 0.011 0.000 1.090 140 F CA 0.596 58.599 58.000 0.004 0.000 1.307 140 F CB -0.757 38.249 39.000 0.010 0.000 1.019 140 F HN 0.099 nan 8.300 nan 0.000 0.489 141 I N -0.415 120.283 120.570 0.213 0.000 2.286 141 I HA -0.304 3.870 4.170 0.006 0.000 0.248 141 I C 2.684 178.854 176.117 0.089 0.000 1.115 141 I CA 1.213 62.588 61.300 0.125 0.000 1.392 141 I CB -0.335 37.719 38.000 0.091 0.000 1.065 141 I HN 0.028 nan 8.210 nan 0.000 0.418 142 R N 0.869 121.421 120.500 0.086 0.000 2.075 142 R HA -0.191 4.153 4.340 0.006 0.000 0.232 142 R C 2.373 178.707 176.300 0.057 0.000 1.126 142 R CA 1.348 57.484 56.100 0.061 0.000 0.963 142 R CB -0.202 30.130 30.300 0.052 0.000 0.858 142 R HN 0.223 nan 8.270 nan 0.000 0.435 143 E N 0.474 120.719 120.200 0.075 0.000 2.160 143 E HA -0.177 4.176 4.350 0.006 0.000 0.195 143 E C 1.444 178.057 176.600 0.022 0.000 0.991 143 E CA 1.345 57.773 56.400 0.047 0.000 0.810 143 E CB -0.049 29.680 29.700 0.049 0.000 0.742 143 E HN 0.477 nan 8.360 nan 0.000 0.466 144 A N 0.618 123.456 122.820 0.029 0.000 2.172 144 A HA -0.135 4.189 4.320 0.006 0.000 0.216 144 A C 1.922 179.514 177.584 0.015 0.000 1.154 144 A CA 0.755 52.800 52.037 0.014 0.000 0.701 144 A CB -0.332 18.682 19.000 0.025 0.000 0.789 144 A HN 0.290 nan 8.150 nan 0.000 0.465 145 Q N -0.681 119.131 119.800 0.020 0.000 2.364 145 Q HA -0.015 4.328 4.340 0.006 0.000 0.207 145 Q C 1.965 177.971 176.000 0.009 0.000 0.970 145 Q CA 0.876 56.689 55.803 0.016 0.000 0.888 145 Q CB -0.277 28.472 28.738 0.019 0.000 0.951 145 Q HN 0.690 nan 8.270 nan 0.000 0.469 146 A N -0.019 122.805 122.820 0.006 0.000 2.239 146 A HA 0.214 4.538 4.320 0.006 0.000 0.209 146 A C 1.503 179.084 177.584 -0.004 0.000 1.171 146 A CA 0.877 52.914 52.037 0.000 0.000 0.768 146 A CB -0.359 18.639 19.000 -0.003 0.000 0.790 146 A HN 0.461 nan 8.150 nan 0.000 0.478 147 G N -1.343 107.455 108.800 -0.003 0.000 2.176 147 G HA2 -0.208 3.755 3.960 0.006 0.000 0.232 147 G HA3 -0.208 3.755 3.960 0.006 0.000 0.232 147 G C 0.402 175.295 174.900 -0.012 0.000 0.986 147 G CA 0.576 45.672 45.100 -0.006 0.000 0.643 147 G HN 1.336 nan 8.290 nan 0.000 0.522 148 T N -1.561 112.983 114.554 -0.016 0.000 2.943 148 T HA 0.643 4.997 4.350 0.006 0.000 0.284 148 T C 0.057 174.743 174.700 -0.024 0.000 1.015 148 T CA -0.115 61.970 62.100 -0.025 0.000 1.042 148 T CB 2.590 71.436 68.868 -0.036 0.000 1.055 148 T HN 0.404 nan 8.240 nan 0.000 0.500 149 E N 1.235 121.419 120.200 -0.027 0.000 2.417 149 E HA -0.007 4.346 4.350 0.006 0.000 0.261 149 E C 0.305 176.887 176.600 -0.029 0.000 1.000 149 E CA -0.240 56.148 56.400 -0.020 0.000 0.919 149 E CB 0.448 30.136 29.700 -0.020 0.000 0.955 149 E HN 0.630 nan 8.360 nan 0.000 0.455 150 Q N 4.313 124.107 119.800 -0.010 0.000 2.283 150 Q HA -0.027 4.316 4.340 0.006 0.000 0.301 150 Q C -0.646 175.327 176.000 -0.045 0.000 1.063 150 Q CA -0.105 55.691 55.803 -0.011 0.000 0.952 150 Q CB 0.494 29.258 28.738 0.043 0.000 1.166 150 Q HN 0.574 nan 8.270 nan 0.000 0.381 151 L N 4.351 125.468 121.223 -0.177 0.000 2.461 151 L HA 0.088 4.431 4.340 0.006 0.000 0.272 151 L C 0.090 176.921 176.870 -0.064 0.000 1.197 151 L CA -0.119 54.530 54.840 -0.318 0.000 0.836 151 L CB 0.201 41.660 42.059 -1.001 0.000 1.105 151 L HN 0.617 nan 8.230 nan 0.000 0.477 152 L N 3.385 124.629 121.223 0.035 0.000 2.375 152 L HA 0.402 4.745 4.340 0.006 0.000 0.271 152 L C -0.456 176.575 176.870 0.268 0.000 1.107 152 L CA -0.463 54.483 54.840 0.177 0.000 0.806 152 L CB 1.362 43.547 42.059 0.209 0.000 1.146 152 L HN 0.370 nan 8.230 nan 0.000 0.447 153 L N 2.607 123.952 121.223 0.204 0.000 2.406 153 L HA 0.584 4.928 4.340 0.006 0.000 0.272 153 L C -0.282 176.503 176.870 -0.142 0.000 0.980 153 L CA 0.165 55.083 54.840 0.129 0.000 0.831 153 L CB 1.727 43.841 42.059 0.092 0.000 1.253 153 L HN 0.727 nan 8.230 nan 0.000 0.406 154 S N 3.445 118.996 115.700 -0.248 0.000 2.704 154 S HA 1.045 5.519 4.470 0.006 0.000 0.296 154 S C -0.824 173.652 174.600 -0.206 0.000 1.138 154 S CA -0.253 57.637 58.200 -0.517 0.000 0.875 154 S CB 1.941 64.410 63.200 -1.218 0.000 1.151 154 S HN 1.236 nan 8.310 nan 0.000 0.500 155 A N 0.060 122.787 122.820 -0.156 0.000 2.520 155 A HA 0.861 5.185 4.320 0.006 0.000 0.298 155 A C -0.549 177.065 177.584 0.050 0.000 1.051 155 A CA -0.467 51.563 52.037 -0.012 0.000 0.690 155 A CB 1.173 20.174 19.000 0.003 0.000 1.281 155 A HN 1.794 nan 8.150 nan 0.000 0.402 156 A N 1.411 124.286 122.820 0.092 0.000 2.276 156 A HA 0.657 4.980 4.320 0.006 0.000 0.300 156 A C -0.470 177.133 177.584 0.032 0.000 1.235 156 A CA -0.327 51.770 52.037 0.100 0.000 0.867 156 A CB 0.329 19.386 19.000 0.096 0.000 1.137 156 A HN 1.285 nan 8.150 nan 0.000 0.527 157 V N 2.139 122.047 119.914 -0.011 0.000 2.680 157 V HA 0.431 4.554 4.120 0.006 0.000 0.309 157 V C 0.837 176.860 176.094 -0.118 0.000 1.052 157 V CA -0.579 61.647 62.300 -0.123 0.000 0.908 157 V CB 1.990 33.617 31.823 -0.327 0.000 1.001 157 V HN 1.024 nan 8.190 nan 0.000 0.431 158 S N 2.637 118.289 115.700 -0.080 0.000 2.563 158 S HA 0.283 4.757 4.470 0.006 0.000 0.284 158 S C 1.035 175.531 174.600 -0.173 0.000 1.331 158 S CA 0.362 58.498 58.200 -0.106 0.000 1.047 158 S CB 1.051 64.119 63.200 -0.221 0.000 0.859 158 S HN 1.094 nan 8.310 nan 0.000 0.514 159 A N 3.653 126.380 122.820 -0.156 0.000 2.390 159 A HA 0.456 4.779 4.320 0.006 0.000 0.232 159 A C 0.960 178.634 177.584 0.150 0.000 1.233 159 A CA 0.242 52.267 52.037 -0.021 0.000 0.907 159 A CB -0.302 18.657 19.000 -0.069 0.000 0.967 159 A HN 0.933 nan 8.150 nan 0.000 0.512 160 G N -0.022 108.800 108.800 0.037 0.000 2.349 160 G HA2 0.332 4.296 3.960 0.006 0.000 0.281 160 G HA3 0.332 4.296 3.960 0.006 0.000 0.281 160 G C 0.682 175.607 174.900 0.042 0.000 1.182 160 G CA -0.073 45.093 45.100 0.110 0.000 0.899 160 G HN 0.365 nan 8.290 nan 0.000 0.455 161 K N 2.447 122.851 120.400 0.008 0.000 2.052 161 K HA -0.200 4.123 4.320 0.006 0.000 0.215 161 K C 2.064 178.597 176.600 -0.112 0.000 1.053 161 K CA 1.483 57.669 56.287 -0.168 0.000 0.934 161 K CB -0.166 31.959 32.500 -0.625 0.000 0.717 161 K HN 0.615 nan 8.250 nan 0.000 0.450 162 I N 0.533 121.034 120.570 -0.115 0.000 2.226 162 I HA -0.249 3.924 4.170 0.006 0.000 0.245 162 I C 2.503 178.608 176.117 -0.020 0.000 1.100 162 I CA 1.122 62.383 61.300 -0.066 0.000 1.374 162 I CB -0.379 37.593 38.000 -0.046 0.000 1.057 162 I HN 0.324 nan 8.210 nan 0.000 0.413 163 A N 1.033 123.836 122.820 -0.029 0.000 1.933 163 A HA -0.159 4.164 4.320 0.006 0.000 0.218 163 A C 2.266 179.920 177.584 0.117 0.000 1.175 163 A CA 1.391 53.415 52.037 -0.022 0.000 0.628 163 A CB -0.698 18.206 19.000 -0.160 0.000 0.814 163 A HN 0.370 nan 8.150 nan 0.000 0.444 164 I N -0.232 120.403 120.570 0.107 0.000 2.202 164 I HA -0.217 3.956 4.170 0.006 0.000 0.242 164 I C 1.871 178.100 176.117 0.187 0.000 1.091 164 I CA 1.448 62.847 61.300 0.165 0.000 1.368 164 I CB -0.486 37.570 38.000 0.093 0.000 1.058 164 I HN 0.224 nan 8.210 nan 0.000 0.410 165 D N 0.488 120.968 120.400 0.133 0.000 2.149 165 D HA -0.191 4.452 4.640 0.006 0.000 0.198 165 D C 2.216 178.543 176.300 0.046 0.000 0.990 165 D CA 1.058 55.113 54.000 0.092 0.000 0.839 165 D CB -0.277 40.563 40.800 0.068 0.000 0.948 165 D HN 0.243 nan 8.370 nan 0.000 0.460 166 R N 0.066 120.584 120.500 0.030 0.000 2.062 166 R HA -0.039 4.304 4.340 0.006 0.000 0.229 166 R C 1.847 178.103 176.300 -0.073 0.000 1.128 166 R CA 1.512 57.601 56.100 -0.017 0.000 0.960 166 R CB -0.145 30.140 30.300 -0.025 0.000 0.855 166 R HN 0.194 nan 8.270 nan 0.000 0.432 167 G N -1.406 107.330 108.800 -0.106 0.000 3.192 167 G HA2 0.123 4.087 3.960 0.006 0.000 0.239 167 G HA3 0.123 4.087 3.960 0.006 0.000 0.239 167 G C -0.456 174.133 174.900 -0.519 0.000 1.084 167 G CA -0.238 44.635 45.100 -0.379 0.000 0.784 167 G HN 0.166 nan 8.290 nan 0.000 0.540 168 Y N -0.192 120.022 120.300 -0.143 0.000 2.425 168 Y HA 0.449 5.004 4.550 0.007 0.000 0.344 168 Y C -1.011 174.826 175.900 -0.105 0.000 0.969 168 Y CA -1.468 56.550 58.100 -0.137 0.000 1.052 168 Y CB 2.230 40.617 38.460 -0.120 0.000 1.215 168 Y HN -0.124 nan 8.280 nan 0.000 0.451 169 D N 3.343 123.777 120.400 0.058 0.000 2.518 169 D HA 0.186 4.830 4.640 0.006 0.000 0.230 169 D C 0.894 177.203 176.300 0.016 0.000 1.138 169 D CA -0.031 53.975 54.000 0.011 0.000 0.964 169 D CB 0.343 41.135 40.800 -0.014 0.000 1.011 169 D HN 0.450 nan 8.370 nan 0.000 0.517 170 I N 2.035 122.602 120.570 -0.005 0.000 2.194 170 I HA -0.280 3.894 4.170 0.006 0.000 0.246 170 I C 2.267 178.353 176.117 -0.051 0.000 1.093 170 I CA 1.023 62.297 61.300 -0.044 0.000 1.355 170 I CB -1.348 36.587 38.000 -0.108 0.000 1.046 170 I HN 0.369 nan 8.210 nan 0.000 0.413 171 A N 0.042 122.827 122.820 -0.059 0.000 1.908 171 A HA -0.217 4.106 4.320 0.006 0.000 0.218 171 A C 2.261 179.816 177.584 -0.049 0.000 1.181 171 A CA 1.349 53.350 52.037 -0.059 0.000 0.627 171 A CB -0.424 18.541 19.000 -0.059 0.000 0.818 171 A HN 0.432 nan 8.150 nan 0.000 0.445 172 Q N -0.155 119.631 119.800 -0.023 0.000 1.994 172 Q HA -0.122 4.222 4.340 0.006 0.000 0.198 172 Q C 2.304 178.324 176.000 0.033 0.000 0.976 172 Q CA 1.719 57.525 55.803 0.006 0.000 0.828 172 Q CB -0.608 28.153 28.738 0.039 0.000 0.894 172 Q HN 0.928 nan 8.270 nan 0.000 0.432 173 I N -1.712 118.892 120.570 0.056 0.000 2.454 173 I HA -0.141 4.032 4.170 0.006 0.000 0.254 173 I C 2.010 178.141 176.117 0.024 0.000 1.156 173 I CA 1.095 62.448 61.300 0.089 0.000 1.433 173 I CB -0.342 37.702 38.000 0.074 0.000 1.082 173 I HN -0.121 nan 8.210 nan 0.000 0.432 174 S N 1.428 117.112 115.700 -0.026 0.000 2.400 174 S HA -0.102 4.372 4.470 0.006 0.000 0.232 174 S C 2.038 176.585 174.600 -0.088 0.000 1.025 174 S CA 1.358 59.531 58.200 -0.046 0.000 0.993 174 S CB -0.321 62.847 63.200 -0.053 0.000 0.808 174 S HN 0.558 nan 8.310 nan 0.000 0.478 175 R N 0.148 120.535 120.500 -0.188 0.000 2.115 175 R HA -0.020 4.323 4.340 0.006 0.000 0.230 175 R C 1.615 177.684 176.300 -0.385 0.000 1.111 175 R CA 1.103 57.007 56.100 -0.326 0.000 0.976 175 R CB -0.368 29.629 30.300 -0.505 0.000 0.870 175 R HN 0.550 nan 8.270 nan 0.000 0.445 176 H N -0.189 118.875 119.070 -0.009 0.000 2.582 176 H HA 0.215 4.775 4.556 0.006 0.000 0.269 176 H C 0.738 176.056 175.328 -0.016 0.000 0.962 176 H CA 0.113 56.153 56.048 -0.014 0.000 1.230 176 H CB 0.357 30.102 29.762 -0.028 0.000 1.445 176 H HN 0.017 nan 8.280 nan 0.000 0.528 177 L N 1.488 122.747 121.223 0.061 0.000 2.375 177 L HA 0.074 4.418 4.340 0.006 0.000 0.271 177 L C 1.225 178.103 176.870 0.014 0.000 1.107 177 L CA -0.327 54.519 54.840 0.009 0.000 0.806 177 L CB 1.167 43.210 42.059 -0.027 0.000 1.146 177 L HN -0.012 nan 8.230 nan 0.000 0.447 178 D N 1.652 122.049 120.400 -0.004 0.000 2.194 178 D HA 0.019 4.663 4.640 0.006 0.000 0.204 178 D C -0.175 176.249 176.300 0.208 0.000 0.964 178 D CA 1.368 55.426 54.000 0.098 0.000 0.846 178 D CB 0.345 41.238 40.800 0.154 0.000 0.962 178 D HN 0.341 nan 8.370 nan 0.000 0.490 179 F N -1.265 118.700 119.950 0.026 0.000 2.719 179 F HA 0.524 5.054 4.527 0.006 0.000 0.309 179 F C -1.686 174.130 175.800 0.026 0.000 1.138 179 F CA -1.358 56.647 58.000 0.009 0.000 0.943 179 F CB 0.974 39.958 39.000 -0.027 0.000 1.304 179 F HN -0.387 nan 8.300 nan 0.000 0.445 180 I N 2.088 122.794 120.570 0.226 0.000 2.447 180 I HA 0.386 4.560 4.170 0.006 0.000 0.287 180 I C -0.751 175.493 176.117 0.212 0.000 1.023 180 I CA -0.775 60.598 61.300 0.123 0.000 1.083 180 I CB 2.205 40.232 38.000 0.045 0.000 1.245 180 I HN 0.630 nan 8.210 nan 0.000 0.434 181 S N 6.845 122.680 115.700 0.225 0.000 2.438 181 S HA 0.468 4.941 4.470 0.006 0.000 0.293 181 S C -0.168 174.509 174.600 0.128 0.000 1.141 181 S CA -0.540 57.809 58.200 0.248 0.000 1.080 181 S CB 0.711 64.138 63.200 0.378 0.000 0.978 181 S HN 0.377 nan 8.310 nan 0.000 0.479 182 L N 4.235 125.514 121.223 0.094 0.000 2.313 182 L HA 0.300 4.644 4.340 0.006 0.000 0.282 182 L C -0.066 176.771 176.870 -0.055 0.000 1.092 182 L CA -0.386 54.461 54.840 0.012 0.000 0.831 182 L CB 0.558 42.640 42.059 0.037 0.000 1.159 182 L HN 0.558 nan 8.230 nan 0.000 0.442 183 L N 4.392 125.503 121.223 -0.186 0.000 2.437 183 L HA 0.064 4.408 4.340 0.006 0.000 0.243 183 L C 0.944 177.414 176.870 -0.668 0.000 1.346 183 L CA -0.190 54.339 54.840 -0.520 0.000 1.233 183 L CB -0.659 41.158 42.059 -0.403 0.000 1.436 183 L HN 0.663 nan 8.230 nan 0.000 0.416 184 T N -2.662 111.646 114.554 -0.411 0.000 3.624 184 T HA 0.072 4.425 4.350 0.006 0.000 0.231 184 T C 0.384 174.992 174.700 -0.154 0.000 0.865 184 T CA -0.222 61.741 62.100 -0.229 0.000 0.926 184 T CB -0.770 68.158 68.868 0.101 0.000 1.189 184 T HN 0.548 nan 8.240 nan 0.000 0.640 185 Y N -2.140 118.051 120.300 -0.182 0.000 2.888 185 Y HA 0.508 5.061 4.550 0.005 0.000 0.260 185 Y C -0.008 175.940 175.900 0.081 0.000 1.113 185 Y CA -1.754 56.335 58.100 -0.018 0.000 1.237 185 Y CB -0.276 38.242 38.460 0.098 0.000 1.307 185 Y HN 0.294 nan 8.280 nan 0.000 0.580 186 D N 0.321 120.616 120.400 -0.176 0.000 3.008 186 D HA 0.238 4.881 4.640 0.006 0.000 0.312 186 D C -0.102 176.164 176.300 -0.057 0.000 1.361 186 D CA -0.420 53.601 54.000 0.034 0.000 0.858 186 D CB -0.528 40.302 40.800 0.050 0.000 1.098 186 D HN 0.182 nan 8.370 nan 0.000 0.482 187 F N -0.087 120.011 119.950 0.246 0.000 2.776 187 F HA 0.259 4.790 4.527 0.006 0.000 0.300 187 F C 1.208 177.161 175.800 0.254 0.000 1.116 187 F CA 0.218 58.333 58.000 0.193 0.000 1.375 187 F CB 0.045 39.137 39.000 0.153 0.000 1.109 187 F HN 0.229 nan 8.300 nan 0.000 0.585 188 H N -2.045 117.242 119.070 0.363 0.000 2.905 188 H HA 0.482 5.041 4.556 0.006 0.000 0.280 188 H C 0.936 176.438 175.328 0.290 0.000 1.445 188 H CA 0.120 56.349 56.048 0.301 0.000 1.165 188 H CB 1.410 31.357 29.762 0.308 0.000 1.857 188 H HN 0.001 nan 8.280 nan 0.000 0.567 189 G N 0.495 109.654 108.800 0.599 0.000 3.206 189 G HA2 -0.281 3.682 3.960 0.006 0.000 0.217 189 G HA3 -0.281 3.682 3.960 0.006 0.000 0.217 189 G C 0.454 175.398 174.900 0.073 0.000 1.350 189 G CA 0.339 45.689 45.100 0.416 0.000 0.836 189 G HN 1.278 nan 8.290 nan 0.000 0.548 190 A N 0.772 123.596 122.820 0.008 0.000 2.577 190 A HA 0.281 4.604 4.320 0.006 0.000 0.289 190 A C 0.898 178.527 177.584 0.076 0.000 1.337 190 A CA 1.408 53.427 52.037 -0.030 0.000 1.022 190 A CB -1.825 17.226 19.000 0.086 0.000 0.960 190 A HN 1.588 nan 8.150 nan 0.000 0.570 191 W N 0.183 121.515 121.300 0.055 0.000 7.300 191 W HA -0.196 4.467 4.660 0.006 0.000 0.426 191 W C 0.750 177.285 176.519 0.027 0.000 1.742 191 W CA 1.137 58.510 57.345 0.048 0.000 1.175 191 W CB -0.778 28.701 29.460 0.031 0.000 2.959 191 W HN 0.789 nan 8.180 nan 0.000 1.559 192 R N 1.180 121.787 120.500 0.178 0.000 2.561 192 R HA 0.246 4.589 4.340 0.006 0.000 0.297 192 R C 0.981 177.352 176.300 0.118 0.000 0.969 192 R CA -0.763 55.383 56.100 0.077 0.000 0.879 192 R CB 1.051 31.260 30.300 -0.152 0.000 1.178 192 R HN 0.065 nan 8.270 nan 0.000 0.445 193 Q N 1.063 120.908 119.800 0.075 0.000 2.452 193 Q HA 0.028 4.372 4.340 0.006 0.000 0.214 193 Q C 0.114 176.106 176.000 -0.013 0.000 0.966 193 Q CA 0.386 56.220 55.803 0.052 0.000 0.964 193 Q CB 0.275 29.036 28.738 0.038 0.000 0.992 193 Q HN 0.513 nan 8.270 nan 0.000 0.517 194 T N -1.319 113.213 114.554 -0.037 0.000 2.883 194 T HA 0.470 4.824 4.350 0.006 0.000 0.296 194 T C -0.836 173.639 174.700 -0.375 0.000 1.117 194 T CA -0.628 61.377 62.100 -0.159 0.000 1.006 194 T CB 2.113 70.921 68.868 -0.100 0.000 1.191 194 T HN -0.114 nan 8.240 nan 0.000 0.508 195 V N 2.036 121.543 119.914 -0.678 0.000 2.649 195 V HA 0.794 4.918 4.120 0.006 0.000 0.292 195 V C 0.867 176.300 176.094 -1.102 0.000 1.055 195 V CA 0.972 62.501 62.300 -1.284 0.000 1.023 195 V CB 1.019 31.890 31.823 -1.586 0.000 0.992 195 V HN 1.213 nan 8.190 nan 0.000 0.480 196 G N 3.007 111.040 108.800 -1.278 0.000 2.489 196 G HA2 0.297 4.260 3.960 0.006 0.000 0.291 196 G HA3 0.297 4.260 3.960 0.006 0.000 0.291 196 G C -1.755 172.985 174.900 -0.267 0.000 1.487 196 G CA -0.673 43.878 45.100 -0.916 0.000 0.795 196 G HN 0.680 nan 8.290 nan 0.000 0.513 197 H N -0.024 119.049 119.070 0.005 0.000 2.527 197 H HA 0.263 4.824 4.556 0.008 0.000 0.321 197 H C 1.369 176.873 175.328 0.293 0.000 1.087 197 H CA 0.258 56.490 56.048 0.308 0.000 1.337 197 H CB 1.351 31.304 29.762 0.318 0.000 1.440 197 H HN 0.821 nan 8.280 nan 0.000 0.490 198 H N 1.054 120.341 119.070 0.362 0.000 2.548 198 H HA 0.074 4.634 4.556 0.007 0.000 0.268 198 H C 0.373 176.013 175.328 0.519 0.000 0.975 198 H CA 0.586 56.893 56.048 0.431 0.000 1.195 198 H CB 0.477 30.417 29.762 0.296 0.000 1.397 198 H HN 0.289 nan 8.280 nan 0.000 0.572 199 S N -0.006 115.753 115.700 0.098 0.000 2.526 199 S HA 0.321 4.794 4.470 0.006 0.000 0.220 199 S C -2.958 171.654 174.600 0.019 0.000 1.159 199 S CA -1.306 56.946 58.200 0.087 0.000 1.196 199 S CB 0.617 63.705 63.200 -0.187 0.000 1.225 199 S HN 0.160 nan 8.310 nan 0.000 0.432 200 P HA 0.188 nan 4.420 nan 0.000 0.275 200 P C 0.747 177.910 177.300 -0.227 0.000 1.227 200 P CA -0.551 62.432 63.100 -0.195 0.000 0.781 200 P CB 1.396 32.993 31.700 -0.172 0.000 0.906 201 L N 2.945 123.969 121.223 -0.331 0.000 2.095 201 L HA 0.233 4.576 4.340 0.006 0.000 0.204 201 L C 0.378 176.756 176.870 -0.819 0.000 1.080 201 L CA 1.710 56.180 54.840 -0.616 0.000 0.759 201 L CB -0.608 41.005 42.059 -0.743 0.000 0.914 201 L HN 0.201 nan 8.230 nan 0.000 0.439 202 F N -2.115 117.721 119.950 -0.190 0.000 2.575 202 F HA 0.576 5.108 4.527 0.008 0.000 0.330 202 F C 1.285 176.991 175.800 -0.158 0.000 1.056 202 F CA -0.436 57.471 58.000 -0.154 0.000 0.964 202 F CB 0.901 39.837 39.000 -0.107 0.000 1.258 202 F HN -0.146 nan 8.300 nan 0.000 0.484 203 A N 1.182 124.055 122.820 0.088 0.000 1.898 203 A HA 0.330 4.654 4.320 0.006 0.000 0.216 203 A C 1.211 178.752 177.584 -0.071 0.000 1.181 203 A CA 1.045 53.053 52.037 -0.049 0.000 0.620 203 A CB -1.344 17.622 19.000 -0.058 0.000 0.819 203 A HN 1.727 nan 8.150 nan 0.000 0.442 204 G N 0.337 109.122 108.800 -0.026 0.000 3.316 204 G HA2 -0.233 3.731 3.960 0.006 0.000 0.445 204 G HA3 -0.233 3.731 3.960 0.006 0.000 0.445 204 G C 0.236 175.093 174.900 -0.072 0.000 1.002 204 G CA 0.284 45.353 45.100 -0.051 0.000 0.818 204 G HN 0.965 nan 8.290 nan 0.000 0.404 205 N N 0.722 119.388 118.700 -0.057 0.000 2.242 205 N HA -0.175 4.569 4.740 0.006 0.000 0.191 205 N C 0.398 175.870 175.510 -0.064 0.000 1.005 205 N CA 1.266 54.281 53.050 -0.060 0.000 0.877 205 N CB 0.039 38.498 38.487 -0.047 0.000 0.983 205 N HN 0.609 nan 8.380 nan 0.000 0.439 206 E N 1.967 122.132 120.200 -0.058 0.000 2.081 206 E HA 0.019 4.372 4.350 0.006 0.000 0.270 206 E C -0.650 175.898 176.600 -0.088 0.000 1.180 206 E CA 0.341 56.706 56.400 -0.057 0.000 0.926 206 E CB -0.022 29.660 29.700 -0.031 0.000 1.035 206 E HN 0.170 nan 8.360 nan 0.000 0.418 207 D N 1.584 121.933 120.400 -0.085 0.000 2.845 207 D HA -0.137 4.506 4.640 0.006 0.000 0.247 207 D C -0.591 175.637 176.300 -0.120 0.000 1.062 207 D CA 0.642 54.583 54.000 -0.098 0.000 0.774 207 D CB -1.201 39.535 40.800 -0.107 0.000 1.064 207 D HN 0.478 nan 8.370 nan 0.000 0.433 208 A N 0.537 123.287 122.820 -0.117 0.000 2.655 208 A HA 0.432 4.756 4.320 0.006 0.000 0.297 208 A C 1.278 178.761 177.584 -0.169 0.000 1.461 208 A CA 1.059 53.008 52.037 -0.145 0.000 1.146 208 A CB 0.491 19.414 19.000 -0.128 0.000 1.108 208 A HN 0.291 nan 8.150 nan 0.000 0.550 209 S N 1.205 116.788 115.700 -0.194 0.000 3.265 209 S HA 0.232 4.705 4.470 0.006 0.000 0.259 209 S C 1.023 175.454 174.600 -0.282 0.000 1.089 209 S CA 0.781 58.857 58.200 -0.207 0.000 0.811 209 S CB 0.070 63.183 63.200 -0.144 0.000 0.858 209 S HN 0.570 nan 8.310 nan 0.000 0.452 213 F N 0.613 120.227 119.950 -0.560 0.000 2.714 213 F HA 0.397 4.926 4.527 0.004 0.000 0.294 213 F C 0.922 176.429 175.800 -0.488 0.000 1.120 213 F CA 0.113 57.629 58.000 -0.807 0.000 1.398 213 F CB 0.787 39.377 39.000 -0.683 0.000 1.120 213 F HN -0.200 nan 8.300 nan 0.000 0.589 214 S N 1.869 117.375 115.700 -0.324 0.000 3.983 214 S HA 0.232 4.705 4.470 0.006 0.000 0.194 214 S C -0.304 173.578 174.600 -1.197 0.000 1.464 214 S CA -0.429 57.364 58.200 -0.679 0.000 1.021 214 S CB -1.449 61.625 63.200 -0.210 0.000 1.424 214 S HN 0.529 nan 8.310 nan 0.000 0.473 215 N N -1.272 116.699 118.700 -1.215 0.000 2.591 215 N HA 0.615 5.358 4.740 0.006 0.000 0.263 215 N C 0.460 175.690 175.510 -0.466 0.000 1.308 215 N CA -0.750 51.821 53.050 -0.798 0.000 0.837 215 N CB 0.566 38.837 38.487 -0.360 0.000 1.548 215 N HN -0.065 nan 8.380 nan 0.000 0.493 216 A N 0.302 123.011 122.820 -0.185 0.000 1.908 216 A HA -0.235 4.089 4.320 0.006 0.000 0.218 216 A C 1.657 179.182 177.584 -0.098 0.000 1.181 216 A CA 2.266 54.289 52.037 -0.023 0.000 0.627 216 A CB -1.199 17.724 19.000 -0.127 0.000 0.818 216 A HN 0.926 nan 8.150 nan 0.000 0.445 217 D N -2.142 118.090 120.400 -0.281 0.000 2.123 217 D HA -0.232 4.411 4.640 0.006 0.000 0.196 217 D C 1.725 178.085 176.300 0.100 0.000 0.992 217 D CA 1.647 55.582 54.000 -0.109 0.000 0.833 217 D CB -0.265 40.478 40.800 -0.096 0.000 0.954 217 D HN 0.538 nan 8.370 nan 0.000 0.455 218 Y N 0.515 120.814 120.300 -0.001 0.000 2.163 218 Y HA -0.063 4.490 4.550 0.005 0.000 0.288 218 Y C 2.223 178.186 175.900 0.104 0.000 1.136 218 Y CA 1.743 59.876 58.100 0.055 0.000 1.147 218 Y CB -0.584 37.887 38.460 0.019 0.000 0.987 218 Y HN 0.059 nan 8.280 nan 0.000 0.509 219 A N -0.601 122.355 122.820 0.227 0.000 1.883 219 A HA -0.194 4.130 4.320 0.006 0.000 0.217 219 A C 2.323 179.986 177.584 0.133 0.000 1.186 219 A CA 2.207 54.382 52.037 0.231 0.000 0.624 219 A CB -1.371 17.823 19.000 0.323 0.000 0.822 219 A HN 0.336 nan 8.150 nan 0.000 0.444 220 V N -0.138 119.851 119.914 0.124 0.000 2.261 220 V HA -0.234 3.889 4.120 0.006 0.000 0.246 220 V C 2.811 178.938 176.094 0.055 0.000 1.047 220 V CA 2.381 64.750 62.300 0.115 0.000 1.015 220 V CB -0.945 31.006 31.823 0.214 0.000 0.642 220 V HN 0.575 nan 8.190 nan 0.000 0.446 221 S N -1.159 114.560 115.700 0.030 0.000 2.370 221 S HA -0.261 4.213 4.470 0.006 0.000 0.226 221 S C 1.890 176.453 174.600 -0.062 0.000 1.033 221 S CA 2.047 60.230 58.200 -0.027 0.000 1.011 221 S CB -0.500 62.660 63.200 -0.067 0.000 0.852 221 S HN 0.638 nan 8.310 nan 0.000 0.457 222 Y N 1.902 122.021 120.300 -0.302 0.000 2.145 222 Y HA -0.081 4.472 4.550 0.004 0.000 0.286 222 Y C 2.313 178.130 175.900 -0.138 0.000 1.145 222 Y CA 1.178 59.112 58.100 -0.276 0.000 1.148 222 Y CB -0.415 37.847 38.460 -0.330 0.000 0.981 222 Y HN 0.125 nan 8.280 nan 0.000 0.507 223 M N -0.510 119.038 119.600 -0.087 0.000 2.108 223 M HA -0.230 4.253 4.480 0.006 0.000 0.261 223 M C 2.300 178.516 176.300 -0.140 0.000 1.066 223 M CA 1.535 56.752 55.300 -0.140 0.000 1.107 223 M CB -1.351 31.217 32.600 -0.053 0.000 1.356 223 M HN 0.340 nan 8.290 nan 0.000 0.406 224 L N -0.727 120.443 121.223 -0.088 0.000 2.083 224 L HA -0.206 4.137 4.340 0.006 0.000 0.209 224 L C 2.744 179.554 176.870 -0.100 0.000 1.083 224 L CA 1.151 55.947 54.840 -0.073 0.000 0.752 224 L CB -0.632 41.403 42.059 -0.040 0.000 0.899 224 L HN 0.342 nan 8.230 nan 0.000 0.433 225 R N 0.777 121.196 120.500 -0.135 0.000 2.090 225 R HA -0.108 4.236 4.340 0.006 0.000 0.228 225 R C 2.105 178.289 176.300 -0.194 0.000 1.110 225 R CA 1.058 57.074 56.100 -0.141 0.000 0.973 225 R CB -0.146 30.078 30.300 -0.126 0.000 0.869 225 R HN 0.346 nan 8.270 nan 0.000 0.440 226 L N -0.241 120.803 121.223 -0.299 0.000 2.465 226 L HA 0.078 4.421 4.340 0.006 0.000 0.224 226 L C 1.221 177.989 176.870 -0.170 0.000 1.145 226 L CA 1.018 55.685 54.840 -0.287 0.000 0.834 226 L CB 0.082 41.902 42.059 -0.398 0.000 0.944 226 L HN 0.717 nan 8.230 nan 0.000 0.451 227 G N -0.851 107.868 108.800 -0.135 0.000 2.205 227 G HA2 -0.151 3.813 3.960 0.006 0.000 0.180 227 G HA3 -0.151 3.813 3.960 0.006 0.000 0.180 227 G C 0.266 175.118 174.900 -0.079 0.000 1.004 227 G CA -0.203 44.841 45.100 -0.094 0.000 0.670 227 G HN 0.394 nan 8.290 nan 0.000 0.496 228 A N 0.992 123.762 122.820 -0.083 0.000 2.366 228 A HA 0.726 5.049 4.320 0.006 0.000 0.272 228 A C -1.923 175.637 177.584 -0.041 0.000 1.135 228 A CA -0.977 51.024 52.037 -0.059 0.000 0.804 228 A CB 0.355 19.320 19.000 -0.059 0.000 1.064 228 A HN 0.119 nan 8.150 nan 0.000 0.499 229 P HA 0.275 nan 4.420 nan 0.000 0.275 229 P C 0.815 178.113 177.300 -0.003 0.000 1.227 229 P CA 0.223 63.312 63.100 -0.018 0.000 0.781 229 P CB 1.226 32.917 31.700 -0.015 0.000 0.906 230 A N 3.724 126.543 122.820 -0.002 0.000 1.940 230 A HA -0.223 4.101 4.320 0.006 0.000 0.219 230 A C 1.617 179.215 177.584 0.023 0.000 1.176 230 A CA 1.985 54.028 52.037 0.010 0.000 0.631 230 A CB -1.347 17.656 19.000 0.004 0.000 0.814 230 A HN 0.707 nan 8.150 nan 0.000 0.446 231 N N -0.693 118.015 118.700 0.013 0.000 2.571 231 N HA -0.063 4.681 4.740 0.006 0.000 0.189 231 N C 0.807 176.340 175.510 0.037 0.000 1.154 231 N CA 1.153 54.212 53.050 0.015 0.000 0.907 231 N CB -0.194 38.291 38.487 -0.003 0.000 0.977 231 N HN 0.556 nan 8.380 nan 0.000 0.449 232 K N -0.583 119.847 120.400 0.050 0.000 2.402 232 K HA 0.289 4.612 4.320 0.006 0.000 0.203 232 K C -0.176 176.492 176.600 0.114 0.000 1.077 232 K CA -0.230 56.111 56.287 0.089 0.000 1.051 232 K CB 0.884 33.423 32.500 0.065 0.000 0.907 232 K HN 0.127 nan 8.250 nan 0.000 0.554 233 L N 2.138 123.409 121.223 0.081 0.000 2.292 233 L HA 0.301 4.644 4.340 0.006 0.000 0.284 233 L C -0.674 176.256 176.870 0.100 0.000 1.065 233 L CA -0.579 54.313 54.840 0.086 0.000 0.806 233 L CB 1.554 43.648 42.059 0.057 0.000 1.175 233 L HN -0.216 nan 8.230 nan 0.000 0.431 234 V N 5.264 125.253 119.914 0.125 0.000 2.531 234 V HA 0.331 4.454 4.120 0.006 0.000 0.301 234 V C -0.012 176.164 176.094 0.137 0.000 1.034 234 V CA -0.472 61.899 62.300 0.118 0.000 0.865 234 V CB 2.029 33.919 31.823 0.112 0.000 0.995 234 V HN 0.737 nan 8.190 nan 0.000 0.424 235 M N 3.811 123.490 119.600 0.132 0.000 2.146 235 M HA 0.539 5.022 4.480 0.006 0.000 0.357 235 M C 0.688 177.097 176.300 0.181 0.000 1.261 235 M CA -0.175 55.212 55.300 0.146 0.000 1.106 235 M CB 0.801 33.490 32.600 0.149 0.000 1.612 235 M HN 0.820 nan 8.290 nan 0.000 0.470 236 G N 5.961 114.884 108.800 0.205 0.000 2.406 236 G HA2 0.492 4.455 3.960 0.006 0.000 0.251 236 G HA3 0.492 4.455 3.960 0.006 0.000 0.251 236 G C -0.753 174.376 174.900 0.381 0.000 1.271 236 G CA -0.494 44.812 45.100 0.343 0.000 0.859 236 G HN 0.790 nan 8.290 nan 0.000 0.540 237 I N 4.447 125.249 120.570 0.386 0.000 2.447 237 I HA 0.296 4.470 4.170 0.006 0.000 0.287 237 I C -2.164 174.061 176.117 0.181 0.000 1.023 237 I CA -2.271 59.175 61.300 0.242 0.000 1.083 237 I CB 3.237 41.320 38.000 0.139 0.000 1.245 237 I HN 0.340 nan 8.210 nan 0.000 0.434 238 P HA 0.165 nan 4.420 nan 0.000 0.282 238 P C -0.064 177.159 177.300 -0.129 0.000 1.249 238 P CA -0.216 62.730 63.100 -0.257 0.000 0.806 238 P CB 1.937 33.179 31.700 -0.764 0.000 0.984 239 T N 1.583 116.156 114.554 0.032 0.000 3.085 239 T HA 0.308 4.661 4.350 0.006 0.000 0.264 239 T C 0.062 174.871 174.700 0.182 0.000 1.019 239 T CA -0.139 62.013 62.100 0.087 0.000 0.910 239 T CB -0.626 68.324 68.868 0.138 0.000 1.059 239 T HN 0.416 nan 8.240 nan 0.000 0.542 240 F N -0.913 119.079 119.950 0.071 0.000 2.639 240 F HA 0.908 5.439 4.527 0.007 0.000 0.339 240 F C 0.138 175.985 175.800 0.077 0.000 1.071 240 F CA -1.688 56.333 58.000 0.035 0.000 0.994 240 F CB 0.644 39.628 39.000 -0.026 0.000 1.341 240 F HN -0.122 nan 8.300 nan 0.000 0.498 241 G N 0.074 108.939 108.800 0.107 0.000 2.569 241 G HA2 0.667 4.630 3.960 0.006 0.000 0.300 241 G HA3 0.667 4.630 3.960 0.006 0.000 0.300 241 G C -1.763 173.076 174.900 -0.101 0.000 1.269 241 G CA -1.377 43.714 45.100 -0.014 0.000 0.959 241 G HN 0.690 nan 8.290 nan 0.000 0.478 242 R N 0.051 120.390 120.500 -0.268 0.000 2.494 242 R HA 0.578 4.922 4.340 0.006 0.000 0.305 242 R C -0.285 175.873 176.300 -0.236 0.000 0.959 242 R CA -0.514 55.402 56.100 -0.307 0.000 0.864 242 R CB 1.984 32.028 30.300 -0.426 0.000 1.159 242 R HN 0.684 nan 8.270 nan 0.000 0.446 243 S N 2.022 117.504 115.700 -0.362 0.000 2.621 243 S HA 0.737 5.210 4.470 0.006 0.000 0.302 243 S C -0.644 173.683 174.600 -0.456 0.000 1.093 243 S CA -0.666 57.389 58.200 -0.241 0.000 1.017 243 S CB 1.198 64.279 63.200 -0.199 0.000 1.077 243 S HN 0.366 nan 8.310 nan 0.000 0.517 244 F N -0.414 119.624 119.950 0.146 0.000 2.599 244 F HA 0.497 5.027 4.527 0.005 0.000 0.311 244 F C 0.157 176.037 175.800 0.133 0.000 1.076 244 F CA -0.736 57.337 58.000 0.121 0.000 0.937 244 F CB 2.378 41.449 39.000 0.119 0.000 1.282 244 F HN 0.506 nan 8.300 nan 0.000 0.460 245 T N 3.732 118.453 114.554 0.278 0.000 2.743 245 T HA 0.497 4.850 4.350 0.006 0.000 0.292 245 T C -0.066 174.742 174.700 0.181 0.000 0.972 245 T CA -0.498 61.721 62.100 0.198 0.000 0.967 245 T CB 0.242 69.189 68.868 0.132 0.000 0.926 245 T HN 0.290 nan 8.240 nan 0.000 0.459 246 L N 2.356 123.682 121.223 0.171 0.000 2.426 246 L HA 0.320 4.663 4.340 0.006 0.000 0.271 246 L C 1.509 178.423 176.870 0.073 0.000 1.169 246 L CA -0.408 54.493 54.840 0.101 0.000 0.836 246 L CB 0.465 42.594 42.059 0.118 0.000 1.112 246 L HN 0.763 nan 8.230 nan 0.000 0.465 247 A N 1.728 124.571 122.820 0.037 0.000 2.147 247 A HA 0.142 4.466 4.320 0.006 0.000 0.211 247 A C 0.912 178.513 177.584 0.028 0.000 1.160 247 A CA 0.804 52.861 52.037 0.034 0.000 0.781 247 A CB 0.032 19.044 19.000 0.020 0.000 0.842 247 A HN 0.726 nan 8.150 nan 0.000 0.475 248 S N -1.653 114.061 115.700 0.023 0.000 2.732 248 S HA 0.403 4.877 4.470 0.006 0.000 0.293 248 S C 0.714 175.338 174.600 0.040 0.000 1.159 248 S CA 0.466 58.681 58.200 0.025 0.000 0.847 248 S CB 0.930 64.135 63.200 0.008 0.000 1.169 248 S HN 0.657 nan 8.310 nan 0.000 0.501 249 S N -0.299 115.426 115.700 0.042 0.000 2.603 249 S HA 0.189 4.662 4.470 0.006 0.000 0.220 249 S C 0.531 175.168 174.600 0.061 0.000 0.967 249 S CA -0.127 58.108 58.200 0.058 0.000 0.920 249 S CB -0.530 62.702 63.200 0.052 0.000 0.773 249 S HN 0.661 nan 8.310 nan 0.000 0.529 250 K N 1.267 121.689 120.400 0.037 0.000 2.339 250 K HA 0.206 4.529 4.320 0.006 0.000 0.286 250 K C -0.037 176.586 176.600 0.038 0.000 1.050 250 K CA 0.198 56.500 56.287 0.026 0.000 0.956 250 K CB 0.574 33.069 32.500 -0.009 0.000 0.990 250 K HN 0.131 nan 8.250 nan 0.000 0.475 251 T N 2.050 116.653 114.554 0.083 0.000 2.969 251 T HA -0.021 4.332 4.350 0.006 0.000 0.250 251 T C -0.252 174.543 174.700 0.159 0.000 1.021 251 T CA 0.013 62.222 62.100 0.183 0.000 1.003 251 T CB 0.054 69.093 68.868 0.285 0.000 1.040 251 T HN 0.759 nan 8.240 nan 0.000 0.492 252 D N 1.391 121.829 120.400 0.064 0.000 2.414 252 D HA 0.288 4.932 4.640 0.006 0.000 0.259 252 D C 0.119 176.396 176.300 -0.038 0.000 1.269 252 D CA -0.703 53.328 54.000 0.053 0.000 1.028 252 D CB -0.013 40.816 40.800 0.047 0.000 1.093 252 D HN -0.032 nan 8.370 nan 0.000 0.545 253 V N -0.427 119.501 119.914 0.023 0.000 2.790 253 V HA 0.254 4.378 4.120 0.006 0.000 0.304 253 V C 1.898 177.914 176.094 -0.129 0.000 1.142 253 V CA 0.923 63.194 62.300 -0.048 0.000 1.282 253 V CB -0.506 31.318 31.823 0.001 0.000 0.877 253 V HN 1.049 nan 8.190 nan 0.000 0.504 254 G N 2.445 111.120 108.800 -0.208 0.000 2.245 254 G HA2 -0.139 3.824 3.960 0.006 0.000 0.264 254 G HA3 -0.139 3.824 3.960 0.006 0.000 0.264 254 G C 0.559 175.340 174.900 -0.199 0.000 0.985 254 G CA 0.206 45.195 45.100 -0.184 0.000 0.625 254 G HN 1.979 nan 8.290 nan 0.000 0.536 255 A N 1.290 123.969 122.820 -0.234 0.000 2.561 255 A HA 0.515 4.839 4.320 0.006 0.000 0.234 255 A C -0.984 176.464 177.584 -0.227 0.000 1.055 255 A CA 0.281 52.193 52.037 -0.208 0.000 0.756 255 A CB -0.097 18.773 19.000 -0.218 0.000 0.986 255 A HN 0.292 nan 8.150 nan 0.000 0.505 256 P HA 0.220 nan 4.420 nan 0.000 0.267 256 P C -0.727 176.506 177.300 -0.112 0.000 1.201 256 P CA 0.123 63.163 63.100 -0.100 0.000 0.775 256 P CB 0.496 32.166 31.700 -0.050 0.000 0.854 257 V N 1.526 121.401 119.914 -0.064 0.000 2.733 257 V HA 0.190 4.314 4.120 0.006 0.000 0.306 257 V C 0.988 177.117 176.094 0.059 0.000 1.084 257 V CA 0.012 62.305 62.300 -0.011 0.000 0.905 257 V CB 1.833 33.631 31.823 -0.041 0.000 1.010 257 V HN 0.611 nan 8.190 nan 0.000 0.424 258 S N 3.341 119.093 115.700 0.087 0.000 2.478 258 S HA 0.455 4.929 4.470 0.006 0.000 0.222 258 S C 0.615 175.285 174.600 0.117 0.000 1.008 258 S CA 0.949 59.203 58.200 0.090 0.000 0.928 258 S CB 0.178 63.426 63.200 0.079 0.000 0.781 258 S HN 1.654 nan 8.310 nan 0.000 0.518 259 G N 0.700 109.588 108.800 0.146 0.000 2.317 259 G HA2 0.349 4.312 3.960 0.006 0.000 0.293 259 G HA3 0.349 4.312 3.960 0.006 0.000 0.293 259 G C -3.448 171.519 174.900 0.112 0.000 1.287 259 G CA -0.647 44.536 45.100 0.138 0.000 0.850 259 G HN 0.118 nan 8.290 nan 0.000 0.515 260 P HA 0.365 nan 4.420 nan 0.000 0.272 260 P C 0.791 178.049 177.300 -0.070 0.000 1.240 260 P CA 0.505 63.516 63.100 -0.148 0.000 0.791 260 P CB 0.632 32.188 31.700 -0.242 0.000 0.978 261 G N 0.387 109.112 108.800 -0.125 0.000 2.636 261 G HA2 0.248 4.211 3.960 0.006 0.000 0.246 261 G HA3 0.248 4.211 3.960 0.006 0.000 0.246 261 G C -0.230 174.646 174.900 -0.040 0.000 1.216 261 G CA -0.547 44.528 45.100 -0.042 0.000 0.854 261 G HN 0.380 nan 8.290 nan 0.000 0.572 262 V N 2.585 122.501 119.914 0.004 0.000 2.655 262 V HA 0.089 4.212 4.120 0.006 0.000 0.300 262 V C -1.394 174.690 176.094 -0.018 0.000 1.044 262 V CA -0.706 61.599 62.300 0.009 0.000 1.095 262 V CB 1.109 32.959 31.823 0.044 0.000 0.952 262 V HN 0.588 nan 8.190 nan 0.000 0.485 263 P HA 0.124 nan 4.420 nan 0.000 0.267 263 P C 0.117 177.406 177.300 -0.019 0.000 1.201 263 P CA 0.200 63.284 63.100 -0.028 0.000 0.775 263 P CB 0.350 32.041 31.700 -0.015 0.000 0.854 264 G N 0.973 109.759 108.800 -0.023 0.000 2.476 264 G HA2 0.114 4.078 3.960 0.006 0.000 0.269 264 G HA3 0.114 4.078 3.960 0.006 0.000 0.269 264 G C 0.812 175.714 174.900 0.004 0.000 1.195 264 G CA -0.521 44.577 45.100 -0.005 0.000 0.843 264 G HN 0.493 nan 8.290 nan 0.000 0.545 265 R N 0.758 121.243 120.500 -0.024 0.000 2.120 265 R HA -0.053 4.290 4.340 0.006 0.000 0.234 265 R C 1.301 177.458 176.300 -0.238 0.000 1.123 265 R CA 1.559 57.553 56.100 -0.176 0.000 0.975 265 R CB -0.146 29.957 30.300 -0.329 0.000 0.866 265 R HN 0.604 nan 8.270 nan 0.000 0.446 266 F N -1.227 118.781 119.950 0.096 0.000 2.453 266 F HA 0.055 4.586 4.527 0.006 0.000 0.284 266 F C 2.554 178.424 175.800 0.118 0.000 1.065 266 F CA 0.979 59.065 58.000 0.143 0.000 1.411 266 F CB -0.214 38.941 39.000 0.257 0.000 1.131 266 F HN 0.053 nan 8.300 nan 0.000 0.582 267 T N -2.379 112.321 114.554 0.244 0.000 2.985 267 T HA -0.030 4.324 4.350 0.006 0.000 0.266 267 T C 0.977 175.737 174.700 0.099 0.000 1.076 267 T CA 0.425 62.611 62.100 0.143 0.000 1.135 267 T CB -0.441 68.450 68.868 0.038 0.000 0.890 267 T HN 0.139 nan 8.240 nan 0.000 0.480 268 K N 1.231 121.670 120.400 0.064 0.000 3.077 268 K HA -0.178 4.146 4.320 0.006 0.000 0.264 268 K C -0.272 176.335 176.600 0.012 0.000 1.008 268 K CA 0.726 57.035 56.287 0.036 0.000 0.740 268 K CB -1.328 31.205 32.500 0.055 0.000 1.273 268 K HN 0.726 nan 8.250 nan 0.000 0.477 269 E N 1.174 121.364 120.200 -0.017 0.000 2.244 269 E HA 0.171 4.525 4.350 0.006 0.000 0.260 269 E C -0.955 175.594 176.600 -0.084 0.000 0.884 269 E CA -0.818 55.552 56.400 -0.051 0.000 0.777 269 E CB 0.984 30.643 29.700 -0.067 0.000 1.197 269 E HN 0.054 nan 8.360 nan 0.000 0.416 270 K N 1.698 122.049 120.400 -0.082 0.000 2.511 270 K HA 0.115 4.438 4.320 0.006 0.000 0.280 270 K C 0.883 177.376 176.600 -0.178 0.000 1.008 270 K CA 1.246 57.469 56.287 -0.105 0.000 1.050 270 K CB 0.441 32.893 32.500 -0.079 0.000 0.889 270 K HN 0.873 nan 8.250 nan 0.000 0.484 271 G N 1.978 110.651 108.800 -0.211 0.000 2.225 271 G HA2 -0.214 3.749 3.960 0.006 0.000 0.254 271 G HA3 -0.214 3.749 3.960 0.006 0.000 0.254 271 G C 0.065 174.794 174.900 -0.286 0.000 0.988 271 G CA -0.219 44.693 45.100 -0.314 0.000 0.625 271 G HN 0.461 nan 8.290 nan 0.000 0.527 272 I N 0.563 121.007 120.570 -0.209 0.000 2.785 272 I HA 0.728 4.901 4.170 0.006 0.000 0.302 272 I C 0.045 176.083 176.117 -0.133 0.000 1.069 272 I CA -1.007 60.196 61.300 -0.162 0.000 1.045 272 I CB 1.759 39.648 38.000 -0.186 0.000 1.236 272 I HN 0.045 nan 8.210 nan 0.000 0.429 273 L N 2.945 124.108 121.223 -0.100 0.000 2.482 273 L HA 0.601 4.945 4.340 0.006 0.000 0.263 273 L C -0.039 176.755 176.870 -0.126 0.000 0.957 273 L CA -0.713 54.039 54.840 -0.146 0.000 0.836 273 L CB 2.206 44.136 42.059 -0.216 0.000 1.324 273 L HN 0.715 nan 8.230 nan 0.000 0.406 274 A N 1.145 123.795 122.820 -0.284 0.000 2.332 274 A HA 0.163 4.487 4.320 0.006 0.000 0.258 274 A C 0.381 177.764 177.584 -0.335 0.000 1.087 274 A CA 0.104 51.914 52.037 -0.378 0.000 0.802 274 A CB 0.162 18.580 19.000 -0.970 0.000 1.042 274 A HN 0.767 nan 8.150 nan 0.000 0.489 275 Y N 1.377 121.533 120.300 -0.241 0.000 2.207 275 Y HA -0.319 4.235 4.550 0.007 0.000 0.287 275 Y C 1.997 177.796 175.900 -0.168 0.000 1.156 275 Y CA 2.781 60.804 58.100 -0.128 0.000 1.182 275 Y CB -0.673 37.796 38.460 0.015 0.000 0.979 275 Y HN 0.820 nan 8.280 nan 0.000 0.521 276 Y N -1.111 119.030 120.300 -0.264 0.000 2.352 276 Y HA -0.030 4.523 4.550 0.005 0.000 0.292 276 Y C 1.842 177.440 175.900 -0.503 0.000 1.136 276 Y CA 1.193 58.987 58.100 -0.509 0.000 1.227 276 Y CB -1.153 36.821 38.460 -0.810 0.000 0.991 276 Y HN 0.156 nan 8.280 nan 0.000 0.545 277 E N 0.713 120.566 120.200 -0.578 0.000 2.158 277 E HA -0.033 4.320 4.350 0.006 0.000 0.191 277 E C 2.021 178.512 176.600 -0.182 0.000 0.982 277 E CA 1.016 57.261 56.400 -0.258 0.000 0.823 277 E CB -0.130 29.415 29.700 -0.257 0.000 0.766 277 E HN 0.554 nan 8.360 nan 0.000 0.468 278 I N 0.607 120.988 120.570 -0.316 0.000 2.315 278 I HA -0.280 3.893 4.170 0.006 0.000 0.248 278 I C 2.245 178.166 176.117 -0.327 0.000 1.117 278 I CA 0.481 61.578 61.300 -0.339 0.000 1.404 278 I CB -0.142 37.586 38.000 -0.453 0.000 1.071 278 I HN 0.231 nan 8.210 nan 0.000 0.419 279 c N 0.495 118.835 118.600 -0.433 0.000 2.413 279 c HA -0.207 4.367 4.570 0.006 0.000 0.277 279 c C 2.554 176.498 174.090 -0.242 0.000 1.265 279 c CA 1.471 57.580 56.329 -0.367 0.000 1.752 279 c CB -0.946 41.370 42.510 -0.323 0.000 1.998 279 c HN 0.560 nan 8.230 nan 0.000 0.489 280 D N -0.514 119.861 120.400 -0.042 0.000 2.149 280 D HA -0.125 4.518 4.640 0.006 0.000 0.201 280 D C 1.836 178.164 176.300 0.048 0.000 0.972 280 D CA 0.793 54.862 54.000 0.115 0.000 0.835 280 D CB -0.362 40.595 40.800 0.261 0.000 0.966 280 D HN 0.484 nan 8.370 nan 0.000 0.476 281 F N 0.291 120.161 119.950 -0.134 0.000 2.216 281 F HA -0.108 4.422 4.527 0.005 0.000 0.300 281 F C 1.718 177.407 175.800 -0.185 0.000 1.085 281 F CA 0.720 58.640 58.000 -0.132 0.000 1.326 281 F CB -0.052 38.850 39.000 -0.164 0.000 1.027 281 F HN -0.023 nan 8.300 nan 0.000 0.497 282 L N 0.425 121.547 121.223 -0.169 0.000 2.127 282 L HA -0.197 4.147 4.340 0.006 0.000 0.211 282 L C 0.805 177.482 176.870 -0.323 0.000 1.089 282 L CA 1.159 55.833 54.840 -0.277 0.000 0.757 282 L CB -1.587 40.288 42.059 -0.306 0.000 0.899 282 L HN 0.094 nan 8.230 nan 0.000 0.434 283 H N 0.325 119.311 119.070 -0.140 0.000 3.138 283 H HA 0.303 4.862 4.556 0.006 0.000 0.275 283 H C 1.462 176.686 175.328 -0.174 0.000 0.997 283 H CA 0.731 56.705 56.048 -0.123 0.000 1.460 283 H CB -0.212 29.502 29.762 -0.080 0.000 1.524 283 H HN 0.321 nan 8.280 nan 0.000 0.532 284 G N 2.021 110.792 108.800 -0.049 0.000 2.157 284 G HA2 -0.178 3.785 3.960 0.006 0.000 0.239 284 G HA3 -0.178 3.785 3.960 0.006 0.000 0.239 284 G C 0.373 175.170 174.900 -0.171 0.000 0.982 284 G CA 0.025 45.067 45.100 -0.097 0.000 0.650 284 G HN 0.909 nan 8.290 nan 0.000 0.527 285 A N -0.435 122.252 122.820 -0.223 0.000 2.299 285 A HA 0.886 5.209 4.320 0.006 0.000 0.332 285 A C 0.312 177.801 177.584 -0.158 0.000 1.131 285 A CA 0.402 52.294 52.037 -0.242 0.000 0.844 285 A CB 1.078 19.857 19.000 -0.368 0.000 1.251 285 A HN 0.697 nan 8.150 nan 0.000 0.486 286 T N 1.887 116.361 114.554 -0.135 0.000 2.767 286 T HA 0.541 4.895 4.350 0.006 0.000 0.284 286 T C 0.239 174.715 174.700 -0.372 0.000 0.973 286 T CA -0.072 61.895 62.100 -0.221 0.000 0.996 286 T CB 0.755 69.535 68.868 -0.147 0.000 0.927 286 T HN 0.855 nan 8.240 nan 0.000 0.456 287 T N 1.379 115.659 114.554 -0.457 0.000 2.867 287 T HA 0.610 4.963 4.350 0.006 0.000 0.282 287 T C -0.672 173.556 174.700 -0.788 0.000 1.000 287 T CA -0.897 60.930 62.100 -0.455 0.000 1.042 287 T CB 1.070 69.822 68.868 -0.194 0.000 0.973 287 T HN 0.589 nan 8.240 nan 0.000 0.465 288 H N 0.956 119.688 119.070 -0.564 0.000 2.949 288 H HA 0.686 5.245 4.556 0.005 0.000 0.356 288 H C -0.639 174.278 175.328 -0.685 0.000 1.212 288 H CA -0.929 54.685 56.048 -0.723 0.000 1.136 288 H CB 2.382 31.375 29.762 -1.282 0.000 1.869 288 H HN 0.650 nan 8.280 nan 0.000 0.556 289 R N 1.020 121.340 120.500 -0.300 0.000 2.548 289 R HA 0.269 4.612 4.340 0.006 0.000 0.280 289 R C -1.508 174.779 176.300 -0.021 0.000 1.061 289 R CA -0.661 55.334 56.100 -0.174 0.000 0.915 289 R CB 1.253 31.502 30.300 -0.086 0.000 1.210 289 R HN 0.228 nan 8.270 nan 0.000 0.442 290 F N 5.435 125.498 119.950 0.188 0.000 2.466 290 F HA 0.172 4.701 4.527 0.004 0.000 0.363 290 F C 1.925 177.768 175.800 0.072 0.000 1.109 290 F CA -0.382 57.713 58.000 0.158 0.000 1.161 290 F CB 0.853 39.929 39.000 0.127 0.000 1.117 290 F HN 0.460 nan 8.300 nan 0.000 0.539 291 R N 1.220 121.861 120.500 0.236 0.000 2.075 291 R HA -0.122 4.221 4.340 0.006 0.000 0.232 291 R C 0.779 177.152 176.300 0.122 0.000 1.126 291 R CA 1.496 57.678 56.100 0.137 0.000 0.963 291 R CB -0.506 29.851 30.300 0.094 0.000 0.858 291 R HN 0.400 nan 8.270 nan 0.000 0.435 292 D N 1.482 121.953 120.400 0.119 0.000 2.097 292 D HA -0.114 4.530 4.640 0.006 0.000 0.197 292 D C 2.051 178.420 176.300 0.116 0.000 0.984 292 D CA 1.307 55.350 54.000 0.071 0.000 0.826 292 D CB -0.104 40.712 40.800 0.026 0.000 0.973 292 D HN 0.421 nan 8.370 nan 0.000 0.460 293 Q N -0.165 119.697 119.800 0.103 0.000 2.389 293 Q HA 0.049 4.392 4.340 0.006 0.000 0.204 293 Q C 0.037 176.072 176.000 0.059 0.000 0.944 293 Q CA 0.107 55.943 55.803 0.056 0.000 0.908 293 Q CB 0.234 28.925 28.738 -0.078 0.000 1.002 293 Q HN 0.256 nan 8.270 nan 0.000 0.493 294 Q N -0.541 119.325 119.800 0.111 0.000 2.487 294 Q HA -0.143 4.200 4.340 0.006 0.000 0.279 294 Q C -1.095 174.884 176.000 -0.035 0.000 1.228 294 Q CA 0.493 56.334 55.803 0.064 0.000 0.873 294 Q CB -2.102 26.700 28.738 0.106 0.000 1.260 294 Q HN 0.303 nan 8.270 nan 0.000 0.471 295 V N -3.948 115.938 119.914 -0.047 0.000 2.925 295 V HA 0.890 5.014 4.120 0.006 0.000 0.311 295 V C -2.597 173.450 176.094 -0.078 0.000 1.104 295 V CA -2.197 59.991 62.300 -0.187 0.000 0.954 295 V CB 2.422 33.869 31.823 -0.626 0.000 1.022 295 V HN -0.035 nan 8.190 nan 0.000 0.427 296 P HA 0.635 nan 4.420 nan 0.000 0.285 296 P C -1.912 175.299 177.300 -0.147 0.000 1.285 296 P CA -0.360 62.579 63.100 -0.268 0.000 0.854 296 P CB 1.777 33.181 31.700 -0.492 0.000 1.180 297 Y N -2.566 117.591 120.300 -0.237 0.000 2.638 297 Y HA 0.841 5.393 4.550 0.005 0.000 0.335 297 Y C -1.881 173.967 175.900 -0.085 0.000 1.155 297 Y CA -1.487 56.464 58.100 -0.248 0.000 1.046 297 Y CB 0.672 38.717 38.460 -0.693 0.000 1.303 297 Y HN 0.680 nan 8.280 nan 0.000 0.460 298 A N 0.777 123.562 122.820 -0.058 0.000 2.587 298 A HA 0.911 5.235 4.320 0.006 0.000 0.293 298 A C -1.261 176.370 177.584 0.077 0.000 1.087 298 A CA -0.460 51.578 52.037 0.000 0.000 0.692 298 A CB 1.528 20.604 19.000 0.125 0.000 1.291 298 A HN 1.113 nan 8.150 nan 0.000 0.407 299 T N 0.051 114.711 114.554 0.178 0.000 2.903 299 T HA 0.788 5.141 4.350 0.006 0.000 0.299 299 T C -0.841 173.952 174.700 0.155 0.000 1.093 299 T CA -0.824 61.442 62.100 0.277 0.000 1.002 299 T CB 1.947 71.018 68.868 0.338 0.000 1.127 299 T HN 0.732 nan 8.240 nan 0.000 0.488 300 K N 0.666 121.168 120.400 0.170 0.000 2.587 300 K HA 0.483 4.806 4.320 0.006 0.000 0.256 300 K C 0.652 177.304 176.600 0.086 0.000 0.974 300 K CA 0.203 56.474 56.287 -0.026 0.000 0.855 300 K CB 1.124 33.376 32.500 -0.413 0.000 1.292 300 K HN 1.100 nan 8.250 nan 0.000 0.444 301 G N 3.764 112.604 108.800 0.067 0.000 2.622 301 G HA2 -0.404 3.559 3.960 0.006 0.000 0.307 301 G HA3 -0.404 3.559 3.960 0.006 0.000 0.307 301 G C 0.085 175.068 174.900 0.139 0.000 1.226 301 G CA 0.763 45.915 45.100 0.088 0.000 0.997 301 G HN 0.840 nan 8.290 nan 0.000 0.551 302 N N 1.008 119.797 118.700 0.148 0.000 2.273 302 N HA 0.215 4.959 4.740 0.006 0.000 0.231 302 N C 0.049 175.697 175.510 0.229 0.000 1.134 302 N CA 0.284 53.437 53.050 0.171 0.000 0.856 302 N CB 0.600 39.164 38.487 0.128 0.000 1.068 302 N HN 0.552 nan 8.380 nan 0.000 0.510 303 Q N 0.372 120.345 119.800 0.287 0.000 2.307 303 Q HA 0.257 4.601 4.340 0.006 0.000 0.262 303 Q C -1.494 174.779 176.000 0.456 0.000 0.961 303 Q CA -0.248 55.764 55.803 0.349 0.000 0.882 303 Q CB 1.773 30.744 28.738 0.388 0.000 1.264 303 Q HN 0.442 nan 8.270 nan 0.000 0.446 304 W N 3.432 124.873 121.300 0.236 0.000 2.532 304 W HA 0.555 5.218 4.660 0.005 0.000 0.321 304 W C -1.247 175.406 176.519 0.224 0.000 1.037 304 W CA -0.543 56.960 57.345 0.264 0.000 1.220 304 W CB 1.176 30.773 29.460 0.228 0.000 1.361 304 W HN 0.273 nan 8.180 nan 0.000 0.468 305 V N 5.634 125.459 119.914 -0.149 0.000 2.487 305 V HA 0.723 4.846 4.120 0.006 0.000 0.298 305 V C -0.084 175.859 176.094 -0.252 0.000 1.028 305 V CA -1.035 61.155 62.300 -0.183 0.000 0.860 305 V CB 1.201 32.743 31.823 -0.468 0.000 0.991 305 V HN 0.657 nan 8.190 nan 0.000 0.427 306 A N 5.491 128.291 122.820 -0.033 0.000 2.260 306 A HA 0.895 5.218 4.320 0.006 0.000 0.314 306 A C -0.856 176.783 177.584 0.092 0.000 1.257 306 A CA -0.334 51.653 52.037 -0.083 0.000 0.871 306 A CB 0.432 19.405 19.000 -0.045 0.000 1.166 306 A HN 1.150 nan 8.150 nan 0.000 0.522 307 Y N -0.249 120.065 120.300 0.023 0.000 2.818 307 Y HA 0.765 5.320 4.550 0.008 0.000 0.322 307 Y C -1.196 174.840 175.900 0.227 0.000 1.323 307 Y CA -1.775 56.402 58.100 0.127 0.000 1.090 307 Y CB 0.915 39.420 38.460 0.075 0.000 1.328 307 Y HN 0.442 nan 8.280 nan 0.000 0.482 308 D N 1.206 121.678 120.400 0.120 0.000 2.649 308 D HA 0.279 4.923 4.640 0.006 0.000 0.249 308 D C -1.466 174.858 176.300 0.040 0.000 1.112 308 D CA -0.247 53.728 54.000 -0.041 0.000 0.850 308 D CB 2.324 43.101 40.800 -0.038 0.000 1.399 308 D HN 0.713 nan 8.370 nan 0.000 0.503 309 D N -0.066 120.316 120.400 -0.030 0.000 2.621 309 D HA 0.108 4.752 4.640 0.006 0.000 0.255 309 D C 0.993 177.276 176.300 -0.027 0.000 1.122 309 D CA -0.433 53.615 54.000 0.080 0.000 1.096 309 D CB 0.703 41.642 40.800 0.231 0.000 1.282 309 D HN 0.132 nan 8.370 nan 0.000 0.619 310 Q N -0.825 118.982 119.800 0.011 0.000 2.135 310 Q HA -0.223 4.120 4.340 0.006 0.000 0.204 310 Q C 1.572 177.573 176.000 0.001 0.000 0.981 310 Q CA 1.932 57.734 55.803 -0.001 0.000 0.856 310 Q CB -0.097 28.665 28.738 0.041 0.000 0.902 310 Q HN 0.643 nan 8.270 nan 0.000 0.425 311 E N 0.641 120.847 120.200 0.010 0.000 2.047 311 E HA -0.175 4.178 4.350 0.006 0.000 0.191 311 E C 2.022 178.614 176.600 -0.014 0.000 0.987 311 E CA 1.769 58.171 56.400 0.003 0.000 0.799 311 E CB -0.094 29.609 29.700 0.006 0.000 0.752 311 E HN 0.311 nan 8.360 nan 0.000 0.449 312 S N -0.623 115.054 115.700 -0.039 0.000 2.402 312 S HA -0.083 4.391 4.470 0.006 0.000 0.229 312 S C 2.156 176.726 174.600 -0.049 0.000 1.021 312 S CA 0.991 59.156 58.200 -0.057 0.000 0.974 312 S CB -0.409 62.729 63.200 -0.103 0.000 0.800 312 S HN 0.150 nan 8.310 nan 0.000 0.484 313 V N 2.001 121.888 119.914 -0.045 0.000 2.427 313 V HA -0.076 4.047 4.120 0.006 0.000 0.248 313 V C 2.635 178.721 176.094 -0.014 0.000 1.051 313 V CA 1.806 64.086 62.300 -0.033 0.000 1.048 313 V CB -0.522 31.271 31.823 -0.050 0.000 0.666 313 V HN 0.506 nan 8.190 nan 0.000 0.456 314 K N -0.160 120.235 120.400 -0.009 0.000 2.148 314 K HA -0.150 4.173 4.320 0.006 0.000 0.204 314 K C 2.091 178.697 176.600 0.010 0.000 1.050 314 K CA 1.308 57.595 56.287 -0.000 0.000 0.942 314 K CB -0.279 32.224 32.500 0.006 0.000 0.724 314 K HN 0.465 nan 8.250 nan 0.000 0.446 315 N N 1.379 120.086 118.700 0.011 0.000 2.142 315 N HA -0.158 4.585 4.740 0.006 0.000 0.186 315 N C 1.405 176.940 175.510 0.042 0.000 1.023 315 N CA 1.217 54.286 53.050 0.032 0.000 0.852 315 N CB 0.182 38.683 38.487 0.023 0.000 0.998 315 N HN 0.138 nan 8.380 nan 0.000 0.424 316 K N 0.428 120.830 120.400 0.004 0.000 2.148 316 K HA -0.009 4.314 4.320 0.006 0.000 0.204 316 K C 2.068 178.713 176.600 0.075 0.000 1.050 316 K CA 1.021 57.316 56.287 0.012 0.000 0.942 316 K CB -0.053 32.433 32.500 -0.024 0.000 0.724 316 K HN 0.171 nan 8.250 nan 0.000 0.446 317 A N 1.463 124.301 122.820 0.030 0.000 1.930 317 A HA -0.139 4.184 4.320 0.006 0.000 0.217 317 A C 2.011 179.578 177.584 -0.029 0.000 1.175 317 A CA 1.157 53.189 52.037 -0.009 0.000 0.627 317 A CB -0.271 18.707 19.000 -0.036 0.000 0.815 317 A HN 0.177 nan 8.150 nan 0.000 0.443 318 R N -2.229 118.278 120.500 0.012 0.000 2.073 318 R HA -0.101 4.242 4.340 0.006 0.000 0.229 318 R C 2.141 178.465 176.300 0.041 0.000 1.120 318 R CA 1.512 57.618 56.100 0.010 0.000 0.967 318 R CB -0.492 29.834 30.300 0.043 0.000 0.862 318 R HN 0.703 nan 8.270 nan 0.000 0.436 319 Y N 2.334 122.627 120.300 -0.011 0.000 2.128 319 Y HA -0.229 4.323 4.550 0.003 0.000 0.284 319 Y C 2.069 177.967 175.900 -0.002 0.000 1.154 319 Y CA 1.709 59.814 58.100 0.008 0.000 1.149 319 Y CB -0.270 38.169 38.460 -0.034 0.000 0.976 319 Y HN 0.036 nan 8.280 nan 0.000 0.505 320 L N -0.078 121.160 121.223 0.025 0.000 2.141 320 L HA -0.136 4.207 4.340 0.006 0.000 0.209 320 L C 1.860 178.666 176.870 -0.106 0.000 1.094 320 L CA 1.857 56.664 54.840 -0.055 0.000 0.763 320 L CB -0.724 41.371 42.059 0.061 0.000 0.908 320 L HN 0.251 nan 8.230 nan 0.000 0.437 321 K N 0.447 120.766 120.400 -0.134 0.000 2.057 321 K HA -0.091 4.233 4.320 0.006 0.000 0.206 321 K C 1.829 178.404 176.600 -0.042 0.000 1.050 321 K CA 1.322 57.540 56.287 -0.115 0.000 0.935 321 K CB -0.160 32.221 32.500 -0.198 0.000 0.715 321 K HN 0.426 nan 8.250 nan 0.000 0.439 322 N N 1.009 119.649 118.700 -0.100 0.000 2.289 322 N HA -0.126 4.617 4.740 0.006 0.000 0.184 322 N C 1.207 176.635 175.510 -0.137 0.000 1.016 322 N CA 0.999 53.989 53.050 -0.099 0.000 0.872 322 N CB 0.002 38.429 38.487 -0.099 0.000 0.973 322 N HN 0.166 nan 8.380 nan 0.000 0.433 323 R N 0.663 121.031 120.500 -0.220 0.000 2.359 323 R HA 0.164 4.508 4.340 0.006 0.000 0.231 323 R C -0.195 176.064 176.300 -0.068 0.000 0.913 323 R CA -0.042 55.948 56.100 -0.183 0.000 1.075 323 R CB 0.233 30.345 30.300 -0.313 0.000 1.087 323 R HN 0.213 nan 8.270 nan 0.000 0.515 324 Q N 0.680 120.475 119.800 -0.009 0.000 2.468 324 Q HA -0.194 4.149 4.340 0.006 0.000 0.289 324 Q C -0.596 175.451 176.000 0.079 0.000 1.299 324 Q CA 0.442 56.285 55.803 0.066 0.000 0.838 324 Q CB -1.659 27.095 28.738 0.027 0.000 1.195 324 Q HN 0.390 nan 8.270 nan 0.000 0.456 325 L N -1.080 120.201 121.223 0.096 0.000 2.468 325 L HA 0.350 4.693 4.340 0.006 0.000 0.254 325 L C 1.702 178.669 176.870 0.163 0.000 1.171 325 L CA 0.409 55.307 54.840 0.096 0.000 0.809 325 L CB 0.183 42.288 42.059 0.078 0.000 1.155 325 L HN 0.325 nan 8.230 nan 0.000 0.473 326 A N 0.599 123.484 122.820 0.109 0.000 2.015 326 A HA 0.287 4.611 4.320 0.006 0.000 0.219 326 A C 0.955 178.641 177.584 0.171 0.000 1.163 326 A CA 1.472 53.563 52.037 0.091 0.000 0.646 326 A CB -0.385 18.636 19.000 0.036 0.000 0.806 326 A HN 1.000 nan 8.150 nan 0.000 0.448 327 G N -2.996 105.903 108.800 0.164 0.000 2.368 327 G HA2 0.571 4.534 3.960 0.006 0.000 0.269 327 G HA3 0.571 4.534 3.960 0.006 0.000 0.269 327 G C -0.874 174.066 174.900 0.066 0.000 1.291 327 G CA -0.104 45.081 45.100 0.141 0.000 0.903 327 G HN 1.246 nan 8.290 nan 0.000 0.483 328 A N -0.469 122.378 122.820 0.044 0.000 2.384 328 A HA 0.883 5.207 4.320 0.006 0.000 0.312 328 A C -0.323 177.311 177.584 0.084 0.000 1.113 328 A CA -0.481 51.597 52.037 0.070 0.000 0.779 328 A CB 1.917 20.951 19.000 0.058 0.000 1.307 328 A HN 1.500 nan 8.150 nan 0.000 0.436 329 M N 2.173 121.872 119.600 0.164 0.000 2.393 329 M HA 0.612 5.096 4.480 0.006 0.000 0.316 329 M C -2.127 174.363 176.300 0.317 0.000 1.087 329 M CA -0.544 54.905 55.300 0.250 0.000 0.937 329 M CB 1.535 34.349 32.600 0.357 0.000 1.668 329 M HN 0.401 nan 8.290 nan 0.000 0.438 330 V N 5.397 125.508 119.914 0.329 0.000 2.487 330 V HA 0.482 4.606 4.120 0.006 0.000 0.298 330 V C -1.254 175.097 176.094 0.428 0.000 1.028 330 V CA -0.585 61.903 62.300 0.313 0.000 0.860 330 V CB 2.029 33.954 31.823 0.170 0.000 0.991 330 V HN 0.863 nan 8.190 nan 0.000 0.427 331 W N 6.239 127.676 121.300 0.229 0.000 2.393 331 W HA 0.802 5.465 4.660 0.005 0.000 0.315 331 W C -0.683 175.928 176.519 0.153 0.000 1.009 331 W CA -0.559 56.893 57.345 0.178 0.000 1.313 331 W CB 1.648 31.182 29.460 0.123 0.000 1.269 331 W HN 0.688 nan 8.180 nan 0.000 0.420 332 A N 5.191 127.919 122.820 -0.153 0.000 2.587 332 A HA 0.454 4.777 4.320 0.006 0.000 0.293 332 A C 0.283 177.783 177.584 -0.141 0.000 1.087 332 A CA -0.659 51.125 52.037 -0.421 0.000 0.692 332 A CB 1.408 19.696 19.000 -1.188 0.000 1.291 332 A HN 0.616 nan 8.150 nan 0.000 0.407 333 L N 0.007 121.185 121.223 -0.075 0.000 2.081 333 L HA -0.236 4.108 4.340 0.006 0.000 0.212 333 L C 1.913 178.889 176.870 0.177 0.000 1.080 333 L CA 2.438 57.356 54.840 0.131 0.000 0.754 333 L CB -0.517 41.605 42.059 0.105 0.000 0.893 333 L HN 1.005 nan 8.230 nan 0.000 0.433 334 D N -0.899 119.441 120.400 -0.100 0.000 2.363 334 D HA -0.108 4.535 4.640 0.006 0.000 0.226 334 D C 1.800 178.154 176.300 0.091 0.000 1.020 334 D CA 0.591 54.465 54.000 -0.210 0.000 0.892 334 D CB -0.070 40.440 40.800 -0.484 0.000 0.900 334 D HN 0.336 nan 8.370 nan 0.000 0.531 335 L N -0.690 120.594 121.223 0.102 0.000 2.556 335 L HA 0.200 4.543 4.340 0.006 0.000 0.226 335 L C 0.938 177.979 176.870 0.284 0.000 1.089 335 L CA -0.261 54.670 54.840 0.151 0.000 0.864 335 L CB 0.059 42.150 42.059 0.053 0.000 1.067 335 L HN 0.040 nan 8.230 nan 0.000 0.477 336 D N 0.500 121.109 120.400 0.348 0.000 2.377 336 D HA -0.046 4.597 4.640 0.006 0.000 0.245 336 D C -0.235 176.318 176.300 0.423 0.000 1.196 336 D CA -0.130 54.101 54.000 0.386 0.000 0.962 336 D CB 0.964 42.009 40.800 0.409 0.000 1.127 336 D HN -0.140 nan 8.370 nan 0.000 0.471 337 D N 0.968 121.566 120.400 0.331 0.000 2.545 337 D HA -0.016 4.628 4.640 0.006 0.000 0.227 337 D C 1.071 177.237 176.300 -0.223 0.000 1.150 337 D CA -0.294 53.758 54.000 0.086 0.000 1.046 337 D CB -0.986 39.912 40.800 0.163 0.000 1.098 337 D HN 0.338 nan 8.370 nan 0.000 0.502 338 F N 1.010 120.713 119.950 -0.412 0.000 2.216 338 F HA 0.009 4.539 4.527 0.005 0.000 0.300 338 F C 1.783 177.213 175.800 -0.618 0.000 1.085 338 F CA 0.614 58.032 58.000 -0.971 0.000 1.326 338 F CB -0.382 38.197 39.000 -0.702 0.000 1.027 338 F HN 0.058 nan 8.300 nan 0.000 0.497 339 R N 0.550 120.547 120.500 -0.839 0.000 2.200 339 R HA 0.186 4.529 4.340 0.006 0.000 0.208 339 R C 1.691 177.823 176.300 -0.280 0.000 1.033 339 R CA 0.651 56.466 56.100 -0.475 0.000 1.000 339 R CB -0.519 29.456 30.300 -0.542 0.000 0.906 339 R HN 0.576 nan 8.270 nan 0.000 0.462 340 G N 1.045 109.696 108.800 -0.248 0.000 2.160 340 G HA2 -0.290 3.673 3.960 0.006 0.000 0.251 340 G HA3 -0.290 3.673 3.960 0.006 0.000 0.251 340 G C 0.651 175.497 174.900 -0.090 0.000 1.008 340 G CA 0.866 45.901 45.100 -0.108 0.000 0.724 340 G HN 0.477 nan 8.290 nan 0.000 0.514 341 T N -3.791 110.678 114.554 -0.141 0.000 3.085 341 T HA 0.544 4.897 4.350 0.006 0.000 0.264 341 T C 1.458 175.975 174.700 -0.305 0.000 1.019 341 T CA 0.577 62.540 62.100 -0.229 0.000 0.910 341 T CB -0.034 68.626 68.868 -0.347 0.000 1.059 341 T HN 0.163 nan 8.240 nan 0.000 0.542 342 F N 0.379 120.246 119.950 -0.137 0.000 2.553 342 F HA 0.343 4.873 4.527 0.005 0.000 0.282 342 F C 2.017 177.790 175.800 -0.044 0.000 1.089 342 F CA -0.544 57.409 58.000 -0.079 0.000 1.411 342 F CB 0.093 39.046 39.000 -0.078 0.000 1.125 342 F HN 0.210 nan 8.300 nan 0.000 0.610 343 c N 0.768 119.456 118.600 0.146 0.000 2.524 343 c HA 0.562 5.135 4.570 0.006 0.000 0.301 343 c C 1.745 175.880 174.090 0.075 0.000 1.296 343 c CA 0.295 56.668 56.329 0.073 0.000 1.683 343 c CB -1.610 40.953 42.510 0.088 0.000 1.764 343 c HN 0.850 nan 8.230 nan 0.000 0.597 344 G N 1.305 110.142 108.800 0.062 0.000 3.594 344 G HA2 -0.257 3.706 3.960 0.006 0.000 0.285 344 G HA3 -0.257 3.706 3.960 0.006 0.000 0.285 344 G C 0.263 175.185 174.900 0.038 0.000 1.551 344 G CA 0.130 45.260 45.100 0.050 0.000 1.061 344 G HN 0.675 nan 8.290 nan 0.000 0.624 345 Q N 2.459 122.289 119.800 0.051 0.000 2.478 345 Q HA 0.014 4.358 4.340 0.006 0.000 0.323 345 Q C -0.013 176.010 176.000 0.038 0.000 1.087 345 Q CA 1.253 57.083 55.803 0.045 0.000 1.056 345 Q CB -0.656 28.117 28.738 0.058 0.000 1.018 345 Q HN 0.668 nan 8.270 nan 0.000 0.387 346 N N 3.592 122.304 118.700 0.020 0.000 2.921 346 N HA 0.055 4.798 4.740 0.006 0.000 0.325 346 N C -0.748 174.777 175.510 0.024 0.000 1.194 346 N CA 0.225 53.280 53.050 0.009 0.000 1.184 346 N CB -0.049 38.437 38.487 -0.001 0.000 1.433 346 N HN 0.495 nan 8.380 nan 0.000 0.539 347 L N 0.323 121.571 121.223 0.041 0.000 2.356 347 L HA 0.337 4.681 4.340 0.006 0.000 0.277 347 L C 0.004 176.913 176.870 0.065 0.000 0.996 347 L CA -0.572 54.307 54.840 0.064 0.000 0.822 347 L CB 1.744 43.854 42.059 0.085 0.000 1.256 347 L HN 0.101 nan 8.230 nan 0.000 0.413 348 T N 3.858 118.459 114.554 0.078 0.000 2.851 348 T HA 0.279 4.632 4.350 0.006 0.000 0.298 348 T C -0.065 174.759 174.700 0.206 0.000 0.977 348 T CA 0.293 62.421 62.100 0.046 0.000 1.126 348 T CB -0.179 68.747 68.868 0.097 0.000 0.916 348 T HN 0.417 nan 8.240 nan 0.000 0.529 349 F N 4.644 124.673 119.950 0.131 0.000 2.891 349 F HA -0.147 4.383 4.527 0.005 0.000 0.272 349 F C -1.233 174.630 175.800 0.105 0.000 1.004 349 F CA 0.049 58.130 58.000 0.135 0.000 0.938 349 F CB -1.353 37.716 39.000 0.115 0.000 0.939 349 F HN 0.551 nan 8.300 nan 0.000 0.833 350 P HA -0.211 nan 4.420 nan 0.000 0.215 350 P C 1.844 179.204 177.300 0.099 0.000 1.153 350 P CA 1.368 64.572 63.100 0.173 0.000 0.853 350 P CB 0.336 32.162 31.700 0.210 0.000 0.788 351 L N -0.132 121.109 121.223 0.031 0.000 2.005 351 L HA -0.084 4.259 4.340 0.006 0.000 0.207 351 L C 2.680 179.563 176.870 0.022 0.000 1.072 351 L CA 2.197 56.994 54.840 -0.072 0.000 0.744 351 L CB -2.004 39.917 42.059 -0.231 0.000 0.895 351 L HN -0.015 nan 8.230 nan 0.000 0.433 352 T N -1.438 113.173 114.554 0.095 0.000 2.788 352 T HA -0.143 4.211 4.350 0.006 0.000 0.268 352 T C 2.057 176.791 174.700 0.057 0.000 1.044 352 T CA 1.516 63.660 62.100 0.072 0.000 1.139 352 T CB -0.222 68.682 68.868 0.060 0.000 0.867 352 T HN 0.259 nan 8.240 nan 0.000 0.454 353 S N 1.425 117.183 115.700 0.097 0.000 2.382 353 S HA -0.002 4.471 4.470 0.006 0.000 0.228 353 S C 2.604 177.237 174.600 0.054 0.000 1.027 353 S CA 0.866 59.115 58.200 0.082 0.000 0.991 353 S CB -0.534 62.738 63.200 0.121 0.000 0.823 353 S HN 0.601 nan 8.310 nan 0.000 0.469 354 A N 1.189 124.038 122.820 0.048 0.000 1.908 354 A HA -0.062 4.261 4.320 0.006 0.000 0.218 354 A C 2.328 179.921 177.584 0.015 0.000 1.181 354 A CA 1.555 53.609 52.037 0.028 0.000 0.627 354 A CB -0.879 18.131 19.000 0.016 0.000 0.818 354 A HN 0.351 nan 8.150 nan 0.000 0.445 355 V N 0.220 120.142 119.914 0.013 0.000 2.358 355 V HA -0.252 3.872 4.120 0.006 0.000 0.246 355 V C 2.528 178.620 176.094 -0.003 0.000 1.047 355 V CA 2.293 64.594 62.300 0.002 0.000 1.035 355 V CB -0.640 31.191 31.823 0.012 0.000 0.658 355 V HN 0.671 nan 8.190 nan 0.000 0.452 356 K N -0.056 120.351 120.400 0.012 0.000 2.063 356 K HA -0.249 4.075 4.320 0.006 0.000 0.208 356 K C 1.862 178.471 176.600 0.015 0.000 1.048 356 K CA 1.987 58.283 56.287 0.016 0.000 0.928 356 K CB -0.256 32.259 32.500 0.026 0.000 0.713 356 K HN 0.450 nan 8.250 nan 0.000 0.442 357 D N 0.327 120.737 120.400 0.017 0.000 2.123 357 D HA -0.147 4.496 4.640 0.006 0.000 0.196 357 D C 1.984 178.285 176.300 0.003 0.000 0.992 357 D CA 1.079 55.089 54.000 0.016 0.000 0.833 357 D CB -0.231 40.582 40.800 0.021 0.000 0.954 357 D HN 0.049 nan 8.370 nan 0.000 0.455 358 V N 0.886 120.792 119.914 -0.013 0.000 2.343 358 V HA -0.203 3.920 4.120 0.006 0.000 0.247 358 V C 2.423 178.473 176.094 -0.072 0.000 1.051 358 V CA 0.976 63.255 62.300 -0.035 0.000 1.036 358 V CB -0.318 31.479 31.823 -0.044 0.000 0.654 358 V HN 0.136 nan 8.190 nan 0.000 0.451 359 L N 0.382 121.549 121.223 -0.093 0.000 2.191 359 L HA -0.044 4.299 4.340 0.006 0.000 0.212 359 L C 2.394 179.269 176.870 0.008 0.000 1.103 359 L CA 2.042 56.791 54.840 -0.151 0.000 0.769 359 L CB -1.197 40.801 42.059 -0.102 0.000 0.908 359 L HN 0.322 nan 8.230 nan 0.000 0.438 360 A N -1.634 121.204 122.820 0.031 0.000 2.169 360 A HA -0.006 4.318 4.320 0.006 0.000 0.212 360 A C 1.140 178.759 177.584 0.058 0.000 1.153 360 A CA 0.096 52.172 52.037 0.064 0.000 0.756 360 A CB -0.319 18.709 19.000 0.046 0.000 0.813 360 A HN 0.419 nan 8.150 nan 0.000 0.471 361 E N -0.636 119.586 120.200 0.037 0.000 2.405 361 E HA 0.345 4.698 4.350 0.006 0.000 0.253 361 E C 0.044 176.681 176.600 0.062 0.000 1.257 361 E CA -0.775 55.647 56.400 0.036 0.000 0.960 361 E CB 0.551 30.261 29.700 0.017 0.000 1.077 361 E HN 0.063 nan 8.360 nan 0.000 0.512 362 V N 0.000 119.947 119.914 0.055 0.000 2.409 362 V HA 0.000 4.123 4.120 0.006 0.000 0.244 362 V CA 0.000 62.343 62.300 0.072 0.000 1.235 362 V CB 0.000 31.852 31.823 0.049 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556