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 1s68_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKKYSSLEN HYNSKFIEKL YSLGLTGGEW VAREKIHGTN FSLIIERDKV DATA SEQUENCE TCAKRTGPIL PAEDFFGYEI ILKNYADSIK AVQDIMETSA VVSYQVFGEF DATA SEQUENCE AGPGIQKNVD YCDKDFYVFD IIVTTESGDV TYVDDYMMES FCNTFKFKMA DATA SEQUENCE PLLGRGKFEE LIKLPNDLDS VVQDYNFTVD HAGLVDANKC VWNAEAKGEV DATA SEQUENCE FTAEGYVLKP CYPSWLRNGN RVAIKCKNSK FSE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 F N 5.931 125.834 119.950 -0.078 0.000 2.623 2 F HA 0.085 4.614 4.527 0.003 0.000 0.381 2 F C -0.349 175.449 175.800 -0.003 0.000 1.081 2 F CA 1.471 59.434 58.000 -0.062 0.000 1.293 2 F CB 0.460 39.421 39.000 -0.065 0.000 1.006 2 F HN 0.398 nan 8.300 nan 0.000 0.578 3 K N 5.851 125.704 120.400 -0.913 0.000 2.443 3 K HA 0.267 4.588 4.320 0.002 0.000 0.252 3 K C -0.607 175.516 176.600 -0.795 0.000 0.933 3 K CA -1.031 54.899 56.287 -0.595 0.000 0.792 3 K CB 1.944 34.305 32.500 -0.231 0.000 1.185 3 K HN 0.505 nan 8.250 nan 0.000 0.425 4 K N 1.519 121.662 120.400 -0.428 0.000 2.414 4 K HA -0.010 4.311 4.320 0.002 0.000 0.272 4 K C 0.118 176.725 176.600 0.011 0.000 0.993 4 K CA -0.033 56.191 56.287 -0.104 0.000 0.964 4 K CB 0.235 32.773 32.500 0.063 0.000 0.925 4 K HN 0.471 nan 8.250 nan 0.000 0.487 5 Y N 1.233 121.502 120.300 -0.051 0.000 2.304 5 Y HA -0.020 4.531 4.550 0.002 0.000 0.327 5 Y C 0.388 176.259 175.900 -0.049 0.000 1.209 5 Y CA -0.449 57.493 58.100 -0.264 0.000 1.299 5 Y CB 0.654 38.925 38.460 -0.315 0.000 1.249 5 Y HN 0.612 nan 8.280 nan 0.000 0.519 6 S N 3.484 118.678 115.700 -0.843 0.000 2.549 6 S HA 0.268 4.739 4.470 0.002 0.000 0.283 6 S C -0.062 174.212 174.600 -0.542 0.000 1.320 6 S CA -0.463 57.393 58.200 -0.573 0.000 1.058 6 S CB 0.038 62.849 63.200 -0.649 0.000 0.882 6 S HN 0.775 nan 8.310 nan 0.000 0.498 7 S N 3.717 119.269 115.700 -0.247 0.000 2.592 7 S HA 0.531 5.003 4.470 0.002 0.000 0.271 7 S C -0.101 174.356 174.600 -0.239 0.000 1.326 7 S CA -0.971 57.128 58.200 -0.168 0.000 1.024 7 S CB -0.051 63.092 63.200 -0.095 0.000 0.921 7 S HN 0.699 nan 8.310 nan 0.000 0.527 8 L N 0.985 122.086 121.223 -0.203 0.000 2.334 8 L HA 0.638 4.980 4.340 0.002 0.000 0.273 8 L C 0.167 176.868 176.870 -0.282 0.000 1.013 8 L CA -0.951 53.745 54.840 -0.241 0.000 0.816 8 L CB 1.461 43.407 42.059 -0.189 0.000 1.278 8 L HN 0.630 nan 8.230 nan 0.000 0.431 9 E N 1.269 121.238 120.200 -0.387 0.000 2.250 9 E HA 0.260 4.612 4.350 0.002 0.000 0.269 9 E C -0.719 175.650 176.600 -0.386 0.000 1.018 9 E CA -0.445 55.636 56.400 -0.532 0.000 0.873 9 E CB 0.928 29.932 29.700 -1.161 0.000 1.134 9 E HN 0.359 nan 8.360 nan 0.000 0.403 10 N N 1.826 120.250 118.700 -0.460 0.000 2.530 10 N HA -0.014 4.727 4.740 0.002 0.000 0.277 10 N C 0.881 176.111 175.510 -0.467 0.000 1.168 10 N CA -0.053 52.653 53.050 -0.574 0.000 0.979 10 N CB 0.597 38.348 38.487 -1.226 0.000 1.141 10 N HN 0.636 nan 8.380 nan 0.000 0.459 11 H N 2.226 121.080 119.070 -0.361 0.000 2.421 11 H HA -0.172 4.385 4.556 0.002 0.000 0.298 11 H C 1.030 176.320 175.328 -0.063 0.000 1.087 11 H CA 1.496 57.458 56.048 -0.144 0.000 1.330 11 H CB -0.341 29.348 29.762 -0.121 0.000 1.388 11 H HN 0.760 nan 8.280 nan 0.000 0.526 12 Y N 1.114 120.931 120.300 -0.805 0.000 2.529 12 Y HA 0.189 4.740 4.550 0.003 0.000 0.290 12 Y C 0.646 176.436 175.900 -0.183 0.000 1.177 12 Y CA -0.511 57.274 58.100 -0.525 0.000 1.305 12 Y CB -1.136 36.991 38.460 -0.555 0.000 1.047 12 Y HN 0.134 nan 8.280 nan 0.000 0.522 13 N N 1.182 119.757 118.700 -0.209 0.000 2.671 13 N HA 0.026 4.768 4.740 0.002 0.000 0.274 13 N C 0.499 176.067 175.510 0.097 0.000 1.188 13 N CA 0.085 53.123 53.050 -0.019 0.000 1.065 13 N CB 0.283 38.704 38.487 -0.110 0.000 1.415 13 N HN 0.282 nan 8.380 nan 0.000 0.511 14 S N 2.336 118.096 115.700 0.099 0.000 2.374 14 S HA -0.169 4.303 4.470 0.002 0.000 0.227 14 S C 1.607 176.270 174.600 0.105 0.000 1.037 14 S CA 1.073 59.334 58.200 0.101 0.000 1.024 14 S CB 0.021 63.266 63.200 0.076 0.000 0.861 14 S HN 0.621 nan 8.310 nan 0.000 0.456 15 K N -0.000 120.461 120.400 0.103 0.000 2.148 15 K HA -0.049 4.273 4.320 0.002 0.000 0.204 15 K C 1.848 178.516 176.600 0.113 0.000 1.050 15 K CA 1.063 57.404 56.287 0.090 0.000 0.942 15 K CB -0.267 32.282 32.500 0.081 0.000 0.724 15 K HN 0.381 nan 8.250 nan 0.000 0.446 16 F N 1.961 121.913 119.950 0.003 0.000 2.113 16 F HA -0.107 4.422 4.527 0.002 0.000 0.297 16 F C 1.857 177.656 175.800 -0.002 0.000 1.103 16 F CA 1.167 59.161 58.000 -0.010 0.000 1.248 16 F CB -0.134 38.845 39.000 -0.035 0.000 0.999 16 F HN -0.144 nan 8.300 nan 0.000 0.475 17 I N 0.155 120.746 120.570 0.035 0.000 2.286 17 I HA -0.251 3.920 4.170 0.002 0.000 0.248 17 I C 2.274 178.393 176.117 0.002 0.000 1.115 17 I CA 1.475 62.750 61.300 -0.042 0.000 1.392 17 I CB -0.658 37.450 38.000 0.181 0.000 1.065 17 I HN 0.237 nan 8.210 nan 0.000 0.418 18 E N 0.960 121.196 120.200 0.060 0.000 2.110 18 E HA -0.261 4.090 4.350 0.002 0.000 0.193 18 E C 2.165 178.771 176.600 0.011 0.000 0.988 18 E CA 1.022 57.471 56.400 0.083 0.000 0.804 18 E CB -0.008 29.715 29.700 0.037 0.000 0.745 18 E HN 0.370 nan 8.360 nan 0.000 0.458 19 K N 0.987 121.333 120.400 -0.090 0.000 2.057 19 K HA -0.147 4.174 4.320 0.002 0.000 0.207 19 K C 2.164 178.637 176.600 -0.212 0.000 1.049 19 K CA 0.879 57.083 56.287 -0.139 0.000 0.931 19 K CB -0.038 32.360 32.500 -0.170 0.000 0.714 19 K HN 0.070 nan 8.250 nan 0.000 0.440 20 L N -0.153 120.842 121.223 -0.379 0.000 2.046 20 L HA -0.208 4.133 4.340 0.002 0.000 0.208 20 L C 2.318 178.992 176.870 -0.325 0.000 1.077 20 L CA 1.412 55.995 54.840 -0.429 0.000 0.747 20 L CB -0.610 41.074 42.059 -0.626 0.000 0.896 20 L HN 0.239 nan 8.230 nan 0.000 0.432 21 Y N 0.519 120.673 120.300 -0.244 0.000 2.145 21 Y HA -0.302 4.250 4.550 0.002 0.000 0.286 21 Y C 3.128 178.958 175.900 -0.117 0.000 1.145 21 Y CA 1.835 59.831 58.100 -0.174 0.000 1.148 21 Y CB -0.280 38.099 38.460 -0.135 0.000 0.981 21 Y HN 0.290 nan 8.280 nan 0.000 0.507 22 S N -0.681 115.054 115.700 0.059 0.000 2.447 22 S HA -0.132 4.339 4.470 0.002 0.000 0.233 22 S C 1.466 176.058 174.600 -0.013 0.000 1.006 22 S CA 1.110 59.321 58.200 0.018 0.000 0.957 22 S CB -0.480 62.720 63.200 0.001 0.000 0.773 22 S HN 0.278 nan 8.310 nan 0.000 0.507 23 L N 1.309 122.502 121.223 -0.050 0.000 2.607 23 L HA 0.435 4.777 4.340 0.002 0.000 0.228 23 L C 1.669 178.505 176.870 -0.056 0.000 1.123 23 L CA 0.692 55.498 54.840 -0.056 0.000 0.890 23 L CB -0.743 41.267 42.059 -0.081 0.000 1.103 23 L HN 0.535 nan 8.230 nan 0.000 0.468 24 G N -0.137 108.625 108.800 -0.063 0.000 2.246 24 G HA2 -0.273 3.689 3.960 0.002 0.000 0.273 24 G HA3 -0.273 3.689 3.960 0.002 0.000 0.273 24 G C 0.594 175.450 174.900 -0.073 0.000 1.055 24 G CA 0.330 45.397 45.100 -0.055 0.000 0.851 24 G HN 0.201 nan 8.290 nan 0.000 0.500 25 L N 0.011 121.153 121.223 -0.136 0.000 2.585 25 L HA 0.312 4.653 4.340 0.002 0.000 0.226 25 L C 2.431 179.295 176.870 -0.009 0.000 1.113 25 L CA 1.804 56.592 54.840 -0.086 0.000 0.876 25 L CB 0.027 42.011 42.059 -0.125 0.000 1.072 25 L HN 0.398 nan 8.230 nan 0.000 0.468 26 T N -1.292 113.095 114.554 -0.278 0.000 3.129 26 T HA 0.199 4.551 4.350 0.002 0.000 0.251 26 T C 1.010 175.648 174.700 -0.103 0.000 1.117 26 T CA 0.356 62.142 62.100 -0.523 0.000 1.034 26 T CB -0.249 67.812 68.868 -1.345 0.000 0.968 26 T HN 0.311 nan 8.240 nan 0.000 0.526 27 G N -0.392 108.454 108.800 0.076 0.000 2.563 27 G HA2 0.539 4.500 3.960 0.002 0.000 0.283 27 G HA3 0.539 4.500 3.960 0.002 0.000 0.283 27 G C 0.544 175.631 174.900 0.312 0.000 1.309 27 G CA 0.000 45.189 45.100 0.148 0.000 1.022 27 G HN 0.899 nan 8.290 nan 0.000 0.501 28 G N -1.258 107.684 108.800 0.236 0.000 2.796 28 G HA2 -0.115 3.847 3.960 0.002 0.000 0.226 28 G HA3 -0.115 3.847 3.960 0.002 0.000 0.226 28 G C -0.090 175.037 174.900 0.379 0.000 1.381 28 G CA 0.324 45.580 45.100 0.260 0.000 0.867 28 G HN 0.888 nan 8.290 nan 0.000 0.552 29 E N -0.709 119.696 120.200 0.342 0.000 2.283 29 E HA 0.535 4.887 4.350 0.002 0.000 0.278 29 E C -0.465 176.336 176.600 0.335 0.000 1.027 29 E CA -0.743 55.868 56.400 0.352 0.000 0.843 29 E CB 0.543 30.431 29.700 0.312 0.000 1.062 29 E HN 0.466 nan 8.360 nan 0.000 0.401 30 W N 2.783 124.126 121.300 0.071 0.000 2.762 30 W HA 0.585 5.245 4.660 0.001 0.000 0.355 30 W C -0.927 175.586 176.519 -0.011 0.000 1.124 30 W CA -0.641 56.727 57.345 0.039 0.000 1.141 30 W CB 1.552 31.077 29.460 0.108 0.000 1.432 30 W HN 0.271 nan 8.180 nan 0.000 0.586 31 V N 1.733 121.758 119.914 0.185 0.000 2.686 31 V HA 0.854 4.975 4.120 0.002 0.000 0.306 31 V C -1.259 174.897 176.094 0.104 0.000 1.065 31 V CA -0.880 61.461 62.300 0.068 0.000 0.894 31 V CB 1.309 33.088 31.823 -0.074 0.000 1.004 31 V HN 0.682 nan 8.190 nan 0.000 0.424 32 A N 7.143 130.002 122.820 0.065 0.000 2.318 32 A HA 0.963 5.285 4.320 0.002 0.000 0.324 32 A C -0.365 177.231 177.584 0.021 0.000 1.170 32 A CA -0.751 51.324 52.037 0.064 0.000 0.810 32 A CB 1.124 20.065 19.000 -0.099 0.000 1.198 32 A HN 0.886 nan 8.150 nan 0.000 0.484 33 R N 1.191 121.729 120.500 0.062 0.000 2.673 33 R HA 0.342 4.683 4.340 0.002 0.000 0.281 33 R C -0.706 175.615 176.300 0.035 0.000 0.991 33 R CA -0.772 55.346 56.100 0.029 0.000 0.896 33 R CB 2.304 32.617 30.300 0.023 0.000 1.201 33 R HN 0.921 nan 8.270 nan 0.000 0.457 34 E N 2.355 122.544 120.200 -0.018 0.000 2.452 34 E HA -0.092 4.259 4.350 0.002 0.000 0.261 34 E C -0.704 175.851 176.600 -0.075 0.000 0.987 34 E CA 0.306 56.685 56.400 -0.034 0.000 0.926 34 E CB 0.727 30.366 29.700 -0.101 0.000 0.934 34 E HN 0.246 nan 8.360 nan 0.000 0.452 35 K N 5.701 126.052 120.400 -0.081 0.000 2.263 35 K HA 0.209 4.531 4.320 0.002 0.000 0.282 35 K C -0.643 175.869 176.600 -0.147 0.000 1.089 35 K CA -0.391 55.815 56.287 -0.135 0.000 0.907 35 K CB 0.361 32.765 32.500 -0.159 0.000 1.148 35 K HN 0.478 nan 8.250 nan 0.000 0.470 36 I N 3.651 124.116 120.570 -0.175 0.000 2.395 36 I HA 0.036 4.207 4.170 0.002 0.000 0.289 36 I C 0.147 176.236 176.117 -0.046 0.000 1.023 36 I CA -0.699 60.432 61.300 -0.281 0.000 1.350 36 I CB 0.698 38.345 38.000 -0.589 0.000 1.409 36 I HN 0.599 nan 8.210 nan 0.000 0.507 37 H N 5.568 124.679 119.070 0.068 0.000 3.008 37 H HA 0.457 5.014 4.556 0.002 0.000 0.268 37 H C 0.107 175.565 175.328 0.216 0.000 1.323 37 H CA -0.198 55.989 56.048 0.231 0.000 1.401 37 H CB 0.101 30.158 29.762 0.491 0.000 1.556 37 H HN 0.732 nan 8.280 nan 0.000 0.502 38 G N 1.729 110.467 108.800 -0.103 0.000 3.420 38 G HA2 0.291 4.253 3.960 0.002 0.000 0.183 38 G HA3 0.291 4.253 3.960 0.002 0.000 0.183 38 G C -0.728 174.055 174.900 -0.196 0.000 1.315 38 G CA 0.050 45.022 45.100 -0.214 0.000 0.958 38 G HN 0.543 nan 8.290 nan 0.000 0.745 39 T N 0.348 114.880 114.554 -0.037 0.000 2.923 39 T HA 0.420 4.771 4.350 0.002 0.000 0.311 39 T C -1.343 173.600 174.700 0.406 0.000 1.183 39 T CA -0.646 61.541 62.100 0.145 0.000 1.020 39 T CB 1.494 70.394 68.868 0.053 0.000 1.165 39 T HN 0.474 nan 8.240 nan 0.000 0.482 40 N N 3.115 122.091 118.700 0.459 0.000 2.483 40 N HA 0.260 5.001 4.740 0.002 0.000 0.264 40 N C -1.288 174.620 175.510 0.663 0.000 1.197 40 N CA 0.386 53.748 53.050 0.521 0.000 0.927 40 N CB 0.252 38.999 38.487 0.433 0.000 1.065 40 N HN 0.529 nan 8.380 nan 0.000 0.461 41 F N 1.603 121.809 119.950 0.426 0.000 2.619 41 F HA 0.431 4.960 4.527 0.002 0.000 0.308 41 F C -1.014 174.882 175.800 0.160 0.000 1.097 41 F CA -0.457 57.720 58.000 0.296 0.000 0.953 41 F CB 1.490 40.668 39.000 0.297 0.000 1.287 41 F HN 0.473 nan 8.300 nan 0.000 0.446 42 S N 4.632 119.844 115.700 -0.814 0.000 2.556 42 S HA 0.790 5.262 4.470 0.002 0.000 0.271 42 S C -1.850 172.164 174.600 -0.976 0.000 1.135 42 S CA -0.936 56.804 58.200 -0.766 0.000 0.858 42 S CB 1.883 64.527 63.200 -0.926 0.000 1.114 42 S HN 0.713 nan 8.310 nan 0.000 0.468 43 L N 2.113 122.940 121.223 -0.660 0.000 2.298 43 L HA 0.532 4.874 4.340 0.002 0.000 0.284 43 L C -0.781 175.892 176.870 -0.328 0.000 1.013 43 L CA -0.690 53.875 54.840 -0.459 0.000 0.824 43 L CB 1.173 43.067 42.059 -0.274 0.000 1.221 43 L HN 0.651 nan 8.230 nan 0.000 0.418 44 I N 5.239 125.655 120.570 -0.257 0.000 2.269 44 I HA 0.237 4.408 4.170 0.002 0.000 0.293 44 I C -0.036 176.025 176.117 -0.093 0.000 1.106 44 I CA -0.097 61.101 61.300 -0.170 0.000 1.248 44 I CB 0.361 38.291 38.000 -0.117 0.000 1.444 44 I HN 0.454 nan 8.210 nan 0.000 0.497 45 I N 6.586 127.127 120.570 -0.048 0.000 2.301 45 I HA 0.236 4.407 4.170 0.002 0.000 0.292 45 I C 0.392 176.523 176.117 0.024 0.000 1.046 45 I CA -0.135 61.174 61.300 0.016 0.000 1.282 45 I CB 0.429 38.477 38.000 0.080 0.000 1.409 45 I HN 0.575 nan 8.210 nan 0.000 0.484 46 E N 4.732 124.935 120.200 0.005 0.000 2.249 46 E HA 0.380 4.732 4.350 0.002 0.000 0.263 46 E C 0.643 177.251 176.600 0.013 0.000 0.950 46 E CA -0.957 55.440 56.400 -0.004 0.000 0.827 46 E CB 1.847 31.536 29.700 -0.018 0.000 1.220 46 E HN 0.387 nan 8.360 nan 0.000 0.411 47 R N 1.515 122.020 120.500 0.008 0.000 2.091 47 R HA -0.155 4.187 4.340 0.002 0.000 0.238 47 R C 1.083 177.391 176.300 0.013 0.000 1.136 47 R CA 2.095 58.205 56.100 0.017 0.000 0.959 47 R CB -0.237 30.069 30.300 0.011 0.000 0.856 47 R HN 0.697 nan 8.270 nan 0.000 0.437 48 D N -0.292 120.111 120.400 0.005 0.000 2.367 48 D HA -0.011 4.631 4.640 0.002 0.000 0.207 48 D C 0.321 176.623 176.300 0.004 0.000 1.034 48 D CA 0.084 54.087 54.000 0.004 0.000 0.861 48 D CB 0.362 41.163 40.800 0.000 0.000 0.943 48 D HN 0.304 nan 8.370 nan 0.000 0.515 49 K N -1.191 119.211 120.400 0.002 0.000 2.617 49 K HA 0.565 4.887 4.320 0.002 0.000 0.293 49 K C -1.978 174.622 176.600 -0.001 0.000 1.034 49 K CA -1.092 55.195 56.287 0.001 0.000 0.884 49 K CB 2.524 35.022 32.500 -0.004 0.000 1.541 49 K HN -0.122 nan 8.250 nan 0.000 0.409 50 V N 0.655 120.568 119.914 -0.002 0.000 2.709 50 V HA 0.609 4.731 4.120 0.002 0.000 0.308 50 V C -1.666 174.413 176.094 -0.026 0.000 1.062 50 V CA -0.066 62.227 62.300 -0.011 0.000 0.901 50 V CB 2.181 34.010 31.823 0.010 0.000 1.003 50 V HN 0.907 nan 8.190 nan 0.000 0.425 51 T N 5.658 120.174 114.554 -0.064 0.000 2.841 51 T HA 0.417 4.768 4.350 0.002 0.000 0.285 51 T C -0.518 174.078 174.700 -0.173 0.000 0.991 51 T CA -0.262 61.784 62.100 -0.090 0.000 0.966 51 T CB 0.998 69.811 68.868 -0.093 0.000 0.962 51 T HN 0.821 nan 8.240 nan 0.000 0.438 52 C N 3.228 122.424 119.300 -0.174 0.000 2.463 52 C HA 0.901 5.363 4.460 0.002 0.000 0.380 52 C C 0.807 175.518 174.990 -0.464 0.000 1.264 52 C CA -0.357 58.457 59.018 -0.340 0.000 2.161 52 C CB -0.569 27.127 27.740 -0.074 0.000 2.515 52 C HN 1.043 nan 8.230 nan 0.000 0.565 53 A N 3.221 125.641 122.820 -0.666 0.000 2.572 53 A HA 0.799 5.120 4.320 0.002 0.000 0.295 53 A C -0.699 176.595 177.584 -0.483 0.000 1.072 53 A CA -0.758 50.951 52.037 -0.547 0.000 0.691 53 A CB 1.112 19.860 19.000 -0.420 0.000 1.291 53 A HN 0.894 nan 8.150 nan 0.000 0.404 54 K N 0.297 120.429 120.400 -0.448 0.000 2.416 54 K HA 0.478 4.799 4.320 0.002 0.000 0.244 54 K C 0.907 177.514 176.600 0.013 0.000 1.044 54 K CA -0.399 55.732 56.287 -0.260 0.000 0.972 54 K CB 0.785 32.887 32.500 -0.664 0.000 1.286 54 K HN 0.717 nan 8.250 nan 0.000 0.500 55 R N -0.451 120.173 120.500 0.206 0.000 2.200 55 R HA -0.119 4.222 4.340 0.002 0.000 0.234 55 R C 1.188 177.685 176.300 0.328 0.000 1.127 55 R CA 2.027 58.344 56.100 0.362 0.000 0.989 55 R CB -0.985 29.516 30.300 0.336 0.000 0.869 55 R HN 0.802 nan 8.270 nan 0.000 0.459 56 T N -3.295 111.305 114.554 0.077 0.000 3.100 56 T HA 0.409 4.760 4.350 0.002 0.000 0.253 56 T C 0.872 175.385 174.700 -0.311 0.000 1.118 56 T CA 0.051 62.151 62.100 0.000 0.000 1.058 56 T CB 0.610 69.459 68.868 -0.031 0.000 0.953 56 T HN 0.624 nan 8.240 nan 0.000 0.515 57 G N 1.260 109.570 108.800 -0.817 0.000 2.334 57 G HA2 0.242 4.204 3.960 0.002 0.000 0.315 57 G HA3 0.242 4.204 3.960 0.002 0.000 0.315 57 G C -3.199 171.108 174.900 -0.988 0.000 1.284 57 G CA -1.217 42.875 45.100 -1.680 0.000 0.985 57 G HN 0.097 nan 8.290 nan 0.000 0.504 58 P HA 0.262 nan 4.420 nan 0.000 0.263 58 P C 0.209 177.281 177.300 -0.379 0.000 1.175 58 P CA 0.100 62.929 63.100 -0.452 0.000 0.761 58 P CB 0.494 32.017 31.700 -0.295 0.000 0.794 59 I N 4.085 124.431 120.570 -0.373 0.000 2.441 59 I HA 0.121 4.293 4.170 0.002 0.000 0.287 59 I C -0.179 175.828 176.117 -0.183 0.000 1.049 59 I CA -0.435 60.661 61.300 -0.339 0.000 1.381 59 I CB 0.322 38.012 38.000 -0.516 0.000 1.409 59 I HN 0.139 nan 8.210 nan 0.000 0.523 60 L N 8.840 129.990 121.223 -0.122 0.000 2.452 60 L HA 0.240 4.581 4.340 0.002 0.000 0.267 60 L C -1.423 175.453 176.870 0.010 0.000 1.188 60 L CA -1.346 53.461 54.840 -0.054 0.000 0.821 60 L CB -0.089 41.943 42.059 -0.046 0.000 1.102 60 L HN 0.517 nan 8.230 nan 0.000 0.470 61 P HA -0.232 nan 4.420 nan 0.000 0.216 61 P C 0.772 178.113 177.300 0.067 0.000 1.154 61 P CA 1.658 64.790 63.100 0.052 0.000 0.865 61 P CB 0.229 31.944 31.700 0.026 0.000 0.789 62 A N -1.439 121.410 122.820 0.047 0.000 2.345 62 A HA 0.058 4.380 4.320 0.002 0.000 0.225 62 A C 0.884 178.506 177.584 0.063 0.000 1.243 62 A CA -0.160 51.906 52.037 0.049 0.000 0.875 62 A CB -0.722 18.294 19.000 0.028 0.000 0.929 62 A HN 0.130 nan 8.150 nan 0.000 0.502 63 E N 0.930 121.176 120.200 0.076 0.000 2.316 63 E HA 0.201 4.553 4.350 0.002 0.000 0.275 63 E C -1.221 175.483 176.600 0.173 0.000 1.029 63 E CA -0.431 56.019 56.400 0.083 0.000 0.871 63 E CB 0.459 30.174 29.700 0.026 0.000 1.022 63 E HN 0.279 nan 8.360 nan 0.000 0.418 64 D N 3.492 123.979 120.400 0.144 0.000 2.232 64 D HA 0.180 4.822 4.640 0.002 0.000 0.242 64 D C -1.604 174.841 176.300 0.242 0.000 1.093 64 D CA -0.325 53.784 54.000 0.181 0.000 0.845 64 D CB 0.441 41.280 40.800 0.066 0.000 1.124 64 D HN 0.267 nan 8.370 nan 0.000 0.467 65 F N 5.859 125.920 119.950 0.186 0.000 2.872 65 F HA 0.259 4.788 4.527 0.002 0.000 0.365 65 F C -0.634 175.406 175.800 0.399 0.000 1.296 65 F CA -1.082 57.006 58.000 0.147 0.000 1.199 65 F CB -0.324 38.779 39.000 0.172 0.000 1.687 65 F HN 0.400 nan 8.300 nan 0.000 0.604 66 F N 1.972 121.939 119.950 0.029 0.000 3.100 66 F HA -0.194 4.335 4.527 0.003 0.000 0.284 66 F C 1.503 177.413 175.800 0.182 0.000 0.875 66 F CA 0.956 58.941 58.000 -0.025 0.000 1.039 66 F CB -1.567 37.242 39.000 -0.319 0.000 1.111 66 F HN 0.806 nan 8.300 nan 0.000 0.575 67 G N -0.650 108.336 108.800 0.310 0.000 2.246 67 G HA2 -0.394 3.568 3.960 0.002 0.000 0.273 67 G HA3 -0.394 3.568 3.960 0.002 0.000 0.273 67 G C 0.637 175.633 174.900 0.160 0.000 1.055 67 G CA 0.421 45.628 45.100 0.179 0.000 0.851 67 G HN 1.165 nan 8.290 nan 0.000 0.500 68 Y N -0.108 120.281 120.300 0.147 0.000 2.384 68 Y HA -0.103 4.448 4.550 0.002 0.000 0.289 68 Y C 2.190 177.950 175.900 -0.233 0.000 1.152 68 Y CA 1.396 59.298 58.100 -0.330 0.000 1.258 68 Y CB -0.144 38.186 38.460 -0.217 0.000 0.979 68 Y HN 0.460 nan 8.280 nan 0.000 0.549 69 E N 0.920 120.618 120.200 -0.837 0.000 2.331 69 E HA -0.221 4.130 4.350 0.002 0.000 0.199 69 E C 1.912 178.383 176.600 -0.215 0.000 1.008 69 E CA 1.289 57.369 56.400 -0.533 0.000 0.843 69 E CB -0.682 28.732 29.700 -0.477 0.000 0.761 69 E HN 0.643 nan 8.360 nan 0.000 0.507 70 I N 1.315 121.794 120.570 -0.151 0.000 2.361 70 I HA -0.223 3.949 4.170 0.002 0.000 0.251 70 I C 1.989 178.096 176.117 -0.017 0.000 1.133 70 I CA 0.850 62.123 61.300 -0.045 0.000 1.413 70 I CB -0.054 37.971 38.000 0.043 0.000 1.073 70 I HN -0.036 nan 8.210 nan 0.000 0.424 71 I N -0.446 120.074 120.570 -0.084 0.000 2.286 71 I HA -0.176 3.996 4.170 0.002 0.000 0.245 71 I C 2.369 178.568 176.117 0.135 0.000 1.104 71 I CA 1.005 62.327 61.300 0.036 0.000 1.397 71 I CB -1.414 36.404 38.000 -0.304 0.000 1.072 71 I HN 0.260 nan 8.210 nan 0.000 0.417 72 L N 1.219 122.473 121.223 0.052 0.000 2.079 72 L HA -0.206 4.135 4.340 0.002 0.000 0.210 72 L C 2.511 179.416 176.870 0.058 0.000 1.081 72 L CA 1.930 56.823 54.840 0.088 0.000 0.752 72 L CB -0.744 41.355 42.059 0.067 0.000 0.896 72 L HN 0.177 nan 8.230 nan 0.000 0.433 73 K N -1.232 119.174 120.400 0.010 0.000 2.044 73 K HA -0.099 4.223 4.320 0.002 0.000 0.204 73 K C 1.812 178.384 176.600 -0.046 0.000 1.049 73 K CA 1.109 57.385 56.287 -0.019 0.000 0.945 73 K CB -0.032 32.444 32.500 -0.040 0.000 0.724 73 K HN 0.283 nan 8.250 nan 0.000 0.440 74 N N -0.059 118.600 118.700 -0.069 0.000 2.381 74 N HA -0.135 4.606 4.740 0.002 0.000 0.182 74 N C 0.316 175.558 175.510 -0.446 0.000 1.025 74 N CA 1.076 53.978 53.050 -0.245 0.000 0.888 74 N CB 0.041 38.356 38.487 -0.287 0.000 0.965 74 N HN 0.306 nan 8.380 nan 0.000 0.438 75 Y N -0.444 119.841 120.300 -0.026 0.000 2.696 75 Y HA 0.458 5.009 4.550 0.002 0.000 0.260 75 Y C 1.588 177.459 175.900 -0.049 0.000 1.165 75 Y CA -0.566 57.495 58.100 -0.065 0.000 1.189 75 Y CB 0.067 38.527 38.460 -0.001 0.000 1.180 75 Y HN -0.057 nan 8.280 nan 0.000 0.538 76 A N 0.167 123.012 122.820 0.041 0.000 1.892 76 A HA -0.226 4.095 4.320 0.002 0.000 0.218 76 A C 1.962 179.555 177.584 0.015 0.000 1.188 76 A CA 2.387 54.444 52.037 0.033 0.000 0.631 76 A CB -0.358 18.642 19.000 0.000 0.000 0.822 76 A HN 0.361 nan 8.150 nan 0.000 0.447 77 D N -0.483 119.903 120.400 -0.023 0.000 2.183 77 D HA -0.046 4.596 4.640 0.002 0.000 0.203 77 D C 2.215 178.502 176.300 -0.021 0.000 0.969 77 D CA 1.303 55.288 54.000 -0.026 0.000 0.842 77 D CB -0.126 40.644 40.800 -0.049 0.000 0.957 77 D HN 0.398 nan 8.370 nan 0.000 0.484 78 S N 0.653 116.315 115.700 -0.062 0.000 2.368 78 S HA -0.080 4.392 4.470 0.002 0.000 0.224 78 S C 2.210 176.806 174.600 -0.006 0.000 1.029 78 S CA 0.456 58.573 58.200 -0.139 0.000 0.988 78 S CB -0.040 62.804 63.200 -0.593 0.000 0.838 78 S HN 0.244 nan 8.310 nan 0.000 0.462 79 I N 1.554 122.171 120.570 0.078 0.000 2.163 79 I HA -0.244 3.927 4.170 0.002 0.000 0.243 79 I C 2.340 178.478 176.117 0.034 0.000 1.085 79 I CA 1.312 62.685 61.300 0.121 0.000 1.347 79 I CB -0.301 37.779 38.000 0.132 0.000 1.044 79 I HN 0.215 nan 8.210 nan 0.000 0.408 80 K N 0.832 121.248 120.400 0.028 0.000 2.097 80 K HA -0.128 4.193 4.320 0.002 0.000 0.206 80 K C 2.233 178.844 176.600 0.019 0.000 1.049 80 K CA 1.433 57.732 56.287 0.020 0.000 0.933 80 K CB -0.287 32.224 32.500 0.018 0.000 0.717 80 K HN 0.332 nan 8.250 nan 0.000 0.442 81 A N 1.131 123.973 122.820 0.037 0.000 1.930 81 A HA -0.102 4.219 4.320 0.002 0.000 0.217 81 A C 2.381 179.979 177.584 0.023 0.000 1.175 81 A CA 1.227 53.333 52.037 0.115 0.000 0.627 81 A CB -0.541 18.611 19.000 0.253 0.000 0.815 81 A HN 0.060 nan 8.150 nan 0.000 0.443 82 V N 0.082 119.807 119.914 -0.316 0.000 2.307 82 V HA -0.322 3.800 4.120 0.002 0.000 0.245 82 V C 2.627 178.616 176.094 -0.175 0.000 1.045 82 V CA 2.241 64.119 62.300 -0.703 0.000 1.024 82 V CB -0.971 30.458 31.823 -0.657 0.000 0.651 82 V HN 0.654 nan 8.190 nan 0.000 0.449 83 Q N -0.391 119.379 119.800 -0.050 0.000 2.135 83 Q HA -0.262 4.080 4.340 0.002 0.000 0.204 83 Q C 1.979 178.005 176.000 0.044 0.000 0.981 83 Q CA 1.753 57.572 55.803 0.026 0.000 0.856 83 Q CB -0.335 28.418 28.738 0.024 0.000 0.902 83 Q HN 0.600 nan 8.270 nan 0.000 0.425 84 D N 0.688 121.115 120.400 0.045 0.000 2.221 84 D HA -0.135 4.506 4.640 0.002 0.000 0.204 84 D C 1.751 178.103 176.300 0.087 0.000 0.982 84 D CA 0.977 55.016 54.000 0.064 0.000 0.857 84 D CB -0.057 40.785 40.800 0.070 0.000 0.934 84 D HN 0.507 nan 8.370 nan 0.000 0.475 85 I N -3.670 116.970 120.570 0.116 0.000 3.860 85 I HA 0.131 4.302 4.170 0.002 0.000 0.319 85 I C 1.852 178.061 176.117 0.153 0.000 1.279 85 I CA 0.051 61.442 61.300 0.150 0.000 1.220 85 I CB -0.071 38.065 38.000 0.228 0.000 1.027 85 I HN -0.216 nan 8.210 nan 0.000 0.428 86 M N 1.133 120.816 119.600 0.138 0.000 2.099 86 M HA -0.114 4.367 4.480 0.002 0.000 0.262 86 M C 2.082 178.421 176.300 0.066 0.000 1.067 86 M CA 1.900 57.270 55.300 0.117 0.000 1.124 86 M CB -0.474 32.182 32.600 0.095 0.000 1.353 86 M HN 0.236 nan 8.290 nan 0.000 0.410 87 E N -0.417 119.815 120.200 0.053 0.000 2.219 87 E HA -0.170 4.181 4.350 0.002 0.000 0.198 87 E C 1.672 178.296 176.600 0.040 0.000 0.998 87 E CA 1.526 57.948 56.400 0.037 0.000 0.818 87 E CB 0.028 29.748 29.700 0.032 0.000 0.741 87 E HN 0.493 nan 8.360 nan 0.000 0.477 88 T N -0.746 113.842 114.554 0.057 0.000 3.033 88 T HA -0.051 4.301 4.350 0.002 0.000 0.248 88 T C 1.765 176.505 174.700 0.066 0.000 1.040 88 T CA 0.821 62.956 62.100 0.057 0.000 1.133 88 T CB 0.163 69.069 68.868 0.063 0.000 0.895 88 T HN 0.151 nan 8.240 nan 0.000 0.465 89 S N 1.451 117.206 115.700 0.091 0.000 2.650 89 S HA 0.468 4.939 4.470 0.002 0.000 0.219 89 S C 1.503 176.141 174.600 0.063 0.000 0.960 89 S CA 0.469 58.732 58.200 0.105 0.000 0.925 89 S CB -0.582 62.727 63.200 0.181 0.000 0.775 89 S HN 0.640 nan 8.310 nan 0.000 0.525 90 A N -0.529 122.312 122.820 0.035 0.000 2.826 90 A HA -0.126 4.196 4.320 0.002 0.000 0.274 90 A C 0.294 177.857 177.584 -0.034 0.000 1.443 90 A CA 0.882 52.921 52.037 0.004 0.000 0.833 90 A CB -2.491 16.514 19.000 0.009 0.000 1.023 90 A HN 0.755 nan 8.150 nan 0.000 0.600 91 V N 0.324 120.202 119.914 -0.059 0.000 2.427 91 V HA 0.386 4.507 4.120 0.002 0.000 0.286 91 V C 1.586 177.580 176.094 -0.167 0.000 1.034 91 V CA 0.053 62.243 62.300 -0.183 0.000 0.893 91 V CB 1.546 33.132 31.823 -0.396 0.000 0.982 91 V HN 1.024 nan 8.190 nan 0.000 0.452 92 V N 1.525 121.335 119.914 -0.173 0.000 3.174 92 V HA 0.307 4.428 4.120 0.002 0.000 0.254 92 V C 0.644 176.654 176.094 -0.141 0.000 1.120 92 V CA 0.943 63.170 62.300 -0.121 0.000 1.114 92 V CB 0.148 31.916 31.823 -0.091 0.000 0.756 92 V HN 0.900 nan 8.190 nan 0.000 0.467 93 S N -1.345 114.214 115.700 -0.235 0.000 2.543 93 S HA 0.656 5.127 4.470 0.002 0.000 0.274 93 S C -1.593 172.816 174.600 -0.317 0.000 1.149 93 S CA -0.621 57.459 58.200 -0.200 0.000 0.866 93 S CB 1.082 64.205 63.200 -0.129 0.000 1.111 93 S HN 0.263 nan 8.310 nan 0.000 0.457 94 Y N 1.243 121.486 120.300 -0.096 0.000 2.338 94 Y HA 0.485 5.036 4.550 0.002 0.000 0.328 94 Y C 0.129 175.903 175.900 -0.211 0.000 0.965 94 Y CA -0.469 57.546 58.100 -0.141 0.000 1.208 94 Y CB 1.994 40.408 38.460 -0.077 0.000 1.132 94 Y HN 0.836 nan 8.280 nan 0.000 0.469 95 Q N 3.809 123.529 119.800 -0.134 0.000 2.430 95 Q HA 0.448 4.790 4.340 0.002 0.000 0.245 95 Q C -1.485 174.258 176.000 -0.429 0.000 1.021 95 Q CA -0.598 55.005 55.803 -0.334 0.000 0.867 95 Q CB 0.849 29.334 28.738 -0.421 0.000 1.210 95 Q HN 0.530 nan 8.270 nan 0.000 0.487 96 V N 5.945 125.606 119.914 -0.422 0.000 2.389 96 V HA 0.258 4.380 4.120 0.002 0.000 0.264 96 V C -0.349 175.523 176.094 -0.370 0.000 1.049 96 V CA -0.109 61.957 62.300 -0.390 0.000 0.932 96 V CB -0.158 31.422 31.823 -0.403 0.000 1.011 96 V HN 0.629 nan 8.190 nan 0.000 0.475 97 F N 3.193 122.974 119.950 -0.282 0.000 2.404 97 F HA 0.797 5.325 4.527 0.002 0.000 0.339 97 F C 0.896 176.122 175.800 -0.956 0.000 1.105 97 F CA 0.141 57.891 58.000 -0.417 0.000 1.087 97 F CB 1.971 40.719 39.000 -0.420 0.000 1.143 97 F HN 0.630 nan 8.300 nan 0.000 0.491 98 G N 1.723 110.140 108.800 -0.640 0.000 2.606 98 G HA2 0.464 4.425 3.960 0.002 0.000 0.300 98 G HA3 0.464 4.425 3.960 0.002 0.000 0.300 98 G C -2.095 172.737 174.900 -0.113 0.000 1.360 98 G CA -0.702 43.734 45.100 -1.107 0.000 0.783 98 G HN 0.392 nan 8.290 nan 0.000 0.484 99 E N -0.385 119.905 120.200 0.149 0.000 2.156 99 E HA 0.579 4.930 4.350 0.002 0.000 0.279 99 E C -1.385 175.559 176.600 0.573 0.000 0.965 99 E CA -0.746 55.921 56.400 0.446 0.000 0.789 99 E CB 1.087 30.979 29.700 0.320 0.000 1.098 99 E HN 0.270 nan 8.360 nan 0.000 0.397 100 F N 4.427 124.602 119.950 0.375 0.000 2.404 100 F HA 0.666 5.194 4.527 0.002 0.000 0.358 100 F C -0.760 175.090 175.800 0.084 0.000 1.120 100 F CA -1.172 56.962 58.000 0.224 0.000 1.144 100 F CB 0.111 39.109 39.000 -0.004 0.000 1.133 100 F HN 0.472 nan 8.300 nan 0.000 0.495 101 A N 3.683 126.579 122.820 0.126 0.000 2.515 101 A HA 0.983 5.304 4.320 0.002 0.000 0.296 101 A C -0.278 177.290 177.584 -0.027 0.000 1.094 101 A CA -0.141 51.857 52.037 -0.065 0.000 0.718 101 A CB 1.450 20.422 19.000 -0.047 0.000 1.307 101 A HN 1.702 nan 8.150 nan 0.000 0.408 102 G N -0.525 108.253 108.800 -0.037 0.000 2.369 102 G HA2 0.421 4.382 3.960 0.002 0.000 0.293 102 G HA3 0.421 4.382 3.960 0.002 0.000 0.293 102 G C -3.526 171.313 174.900 -0.101 0.000 1.301 102 G CA -0.607 44.489 45.100 -0.006 0.000 0.913 102 G HN 0.646 nan 8.290 nan 0.000 0.540 103 P HA 0.375 nan 4.420 nan 0.000 0.265 103 P C 1.069 178.315 177.300 -0.091 0.000 1.193 103 P CA 2.167 65.221 63.100 -0.077 0.000 0.765 103 P CB 0.916 32.592 31.700 -0.040 0.000 0.823 104 G N 2.141 110.894 108.800 -0.077 0.000 2.253 104 G HA2 -0.307 3.655 3.960 0.002 0.000 0.251 104 G HA3 -0.307 3.655 3.960 0.002 0.000 0.251 104 G C 0.871 175.736 174.900 -0.058 0.000 0.998 104 G CA 0.282 45.365 45.100 -0.029 0.000 0.621 104 G HN 0.464 nan 8.290 nan 0.000 0.524 105 I N -0.120 120.273 120.570 -0.295 0.000 2.404 105 I HA 0.112 4.283 4.170 0.002 0.000 0.231 105 I C 1.865 177.709 176.117 -0.455 0.000 1.064 105 I CA 0.990 61.858 61.300 -0.720 0.000 1.383 105 I CB -0.357 37.076 38.000 -0.946 0.000 1.171 105 I HN 0.147 nan 8.210 nan 0.000 0.422 106 Q N 0.883 120.483 119.800 -0.333 0.000 2.298 106 Q HA 0.352 4.693 4.340 0.002 0.000 0.181 106 Q C -0.434 175.525 176.000 -0.069 0.000 1.004 106 Q CA -0.359 55.322 55.803 -0.202 0.000 1.050 106 Q CB 0.697 29.233 28.738 -0.336 0.000 1.254 106 Q HN 0.099 nan 8.270 nan 0.000 0.531 107 K N 1.422 121.832 120.400 0.017 0.000 2.221 107 K HA 0.215 4.537 4.320 0.002 0.000 0.258 107 K C -0.839 175.750 176.600 -0.018 0.000 0.944 107 K CA -0.289 55.997 56.287 -0.002 0.000 0.823 107 K CB 0.601 33.109 32.500 0.013 0.000 1.113 107 K HN 0.458 nan 8.250 nan 0.000 0.431 108 N N 1.054 119.709 118.700 -0.074 0.000 2.696 108 N HA -0.158 4.583 4.740 0.002 0.000 0.256 108 N C -0.675 174.705 175.510 -0.217 0.000 1.031 108 N CA 1.205 54.183 53.050 -0.120 0.000 0.730 108 N CB -1.465 36.978 38.487 -0.075 0.000 0.894 108 N HN 0.429 nan 8.380 nan 0.000 0.544 109 V N -3.001 116.676 119.914 -0.395 0.000 3.113 109 V HA 0.791 4.913 4.120 0.002 0.000 0.316 109 V C 0.157 175.561 176.094 -1.150 0.000 1.125 109 V CA -0.867 60.873 62.300 -0.933 0.000 1.026 109 V CB 2.739 34.221 31.823 -0.569 0.000 1.080 109 V HN 0.124 nan 8.190 nan 0.000 0.444 110 D N -0.232 119.097 120.400 -1.785 0.000 2.443 110 D HA 0.416 5.057 4.640 0.002 0.000 0.281 110 D C -0.573 175.370 176.300 -0.595 0.000 1.210 110 D CA -0.214 53.230 54.000 -0.928 0.000 0.875 110 D CB 0.336 40.719 40.800 -0.694 0.000 1.125 110 D HN 0.618 nan 8.370 nan 0.000 0.503 111 Y N 0.592 120.800 120.300 -0.154 0.000 2.557 111 Y HA 0.258 4.809 4.550 0.003 0.000 0.247 111 Y C 1.230 177.166 175.900 0.059 0.000 1.164 111 Y CA -0.938 57.144 58.100 -0.030 0.000 1.218 111 Y CB 0.373 38.806 38.460 -0.045 0.000 1.210 111 Y HN 0.349 nan 8.280 nan 0.000 0.529 112 C N 0.338 119.711 119.300 0.121 0.000 0.168 112 C HA -0.265 4.196 4.460 0.002 0.000 0.017 112 C C 0.025 175.092 174.990 0.129 0.000 0.171 112 C CA -0.284 58.800 59.018 0.110 0.000 0.499 112 C CB -1.106 26.721 27.740 0.146 0.000 3.212 112 C HN 0.547 nan 8.230 nan 0.000 1.118 113 D N 1.434 121.907 120.400 0.121 0.000 2.478 113 D HA 0.192 4.833 4.640 0.002 0.000 0.234 113 D C 0.135 176.531 176.300 0.160 0.000 1.154 113 D CA 0.566 54.634 54.000 0.112 0.000 0.874 113 D CB 0.261 41.118 40.800 0.095 0.000 1.198 113 D HN 0.373 nan 8.370 nan 0.000 0.455 114 K N 1.730 122.210 120.400 0.133 0.000 2.504 114 K HA -0.008 4.313 4.320 0.002 0.000 0.278 114 K C 0.014 176.792 176.600 0.297 0.000 1.025 114 K CA 0.771 57.169 56.287 0.185 0.000 1.093 114 K CB 0.411 33.032 32.500 0.201 0.000 0.873 114 K HN 0.371 nan 8.250 nan 0.000 0.483 115 D N 1.018 121.645 120.400 0.377 0.000 2.692 115 D HA 0.336 4.977 4.640 0.002 0.000 0.303 115 D C -1.760 174.750 176.300 0.350 0.000 1.278 115 D CA -0.588 53.590 54.000 0.296 0.000 0.852 115 D CB 1.143 41.978 40.800 0.058 0.000 1.375 115 D HN 0.166 nan 8.370 nan 0.000 0.453 116 F N 1.974 121.852 119.950 -0.121 0.000 2.460 116 F HA 0.493 5.022 4.527 0.003 0.000 0.341 116 F C -1.466 174.149 175.800 -0.308 0.000 1.130 116 F CA -0.637 57.309 58.000 -0.090 0.000 0.962 116 F CB 0.641 39.567 39.000 -0.123 0.000 1.171 116 F HN 0.124 nan 8.300 nan 0.000 0.436 117 Y N 5.639 125.754 120.300 -0.307 0.000 2.402 117 Y HA 0.485 5.036 4.550 0.002 0.000 0.332 117 Y C -0.103 175.424 175.900 -0.621 0.000 0.960 117 Y CA -1.246 56.648 58.100 -0.344 0.000 1.228 117 Y CB 1.029 39.388 38.460 -0.168 0.000 1.120 117 Y HN 0.277 nan 8.280 nan 0.000 0.491 118 V N 5.144 124.707 119.914 -0.585 0.000 2.655 118 V HA -0.065 4.057 4.120 0.002 0.000 0.300 118 V C 0.403 176.330 176.094 -0.279 0.000 1.044 118 V CA 0.432 62.349 62.300 -0.639 0.000 1.095 118 V CB 0.045 31.590 31.823 -0.463 0.000 0.952 118 V HN 0.819 nan 8.190 nan 0.000 0.485 119 F N -0.082 119.784 119.950 -0.140 0.000 2.880 119 F HA 0.604 5.132 4.527 0.002 0.000 0.346 119 F C 0.104 175.909 175.800 0.008 0.000 1.054 119 F CA -0.773 57.188 58.000 -0.065 0.000 1.151 119 F CB 0.407 39.365 39.000 -0.069 0.000 1.066 119 F HN 0.386 nan 8.300 nan 0.000 0.566 120 D N 0.713 121.192 120.400 0.132 0.000 2.648 120 D HA 0.566 5.207 4.640 0.002 0.000 0.244 120 D C -1.310 175.079 176.300 0.149 0.000 1.244 120 D CA -0.158 54.021 54.000 0.298 0.000 0.772 120 D CB 3.192 44.406 40.800 0.690 0.000 1.379 120 D HN 0.010 nan 8.370 nan 0.000 0.428 121 I N 1.590 122.221 120.570 0.101 0.000 2.571 121 I HA 0.380 4.552 4.170 0.002 0.000 0.289 121 I C -0.540 175.516 176.117 -0.101 0.000 1.115 121 I CA -0.607 60.648 61.300 -0.074 0.000 1.045 121 I CB 2.377 40.171 38.000 -0.345 0.000 1.238 121 I HN 0.150 nan 8.210 nan 0.000 0.424 122 I N 6.276 126.763 120.570 -0.137 0.000 2.336 122 I HA 0.406 4.577 4.170 0.002 0.000 0.292 122 I C -0.428 175.602 176.117 -0.145 0.000 0.991 122 I CA -0.863 60.290 61.300 -0.245 0.000 1.227 122 I CB 1.772 39.603 38.000 -0.281 0.000 1.366 122 I HN 0.187 nan 8.210 nan 0.000 0.466 123 V N 5.154 124.996 119.914 -0.119 0.000 2.483 123 V HA 0.428 4.550 4.120 0.002 0.000 0.295 123 V C 0.072 176.062 176.094 -0.173 0.000 1.035 123 V CA -0.372 61.826 62.300 -0.170 0.000 0.896 123 V CB 1.846 33.607 31.823 -0.104 0.000 0.986 123 V HN 0.712 nan 8.190 nan 0.000 0.447 124 T N 3.054 117.471 114.554 -0.227 0.000 2.809 124 T HA 0.517 4.868 4.350 0.002 0.000 0.284 124 T C 0.157 174.754 174.700 -0.172 0.000 0.992 124 T CA -0.497 61.504 62.100 -0.164 0.000 0.957 124 T CB 1.431 70.212 68.868 -0.144 0.000 0.942 124 T HN 0.920 nan 8.240 nan 0.000 0.439 125 T N 0.382 114.866 114.554 -0.117 0.000 2.897 125 T HA 0.410 4.761 4.350 0.002 0.000 0.278 125 T C 1.162 175.819 174.700 -0.072 0.000 0.981 125 T CA -0.812 61.231 62.100 -0.095 0.000 0.973 125 T CB 1.183 70.016 68.868 -0.059 0.000 1.092 125 T HN 0.517 nan 8.240 nan 0.000 0.543 126 E N 0.266 120.432 120.200 -0.055 0.000 2.265 126 E HA -0.108 4.244 4.350 0.002 0.000 0.196 126 E C 2.052 178.631 176.600 -0.034 0.000 0.996 126 E CA 1.260 57.636 56.400 -0.041 0.000 0.832 126 E CB -0.088 29.596 29.700 -0.028 0.000 0.756 126 E HN 0.780 nan 8.360 nan 0.000 0.491 127 S N -1.274 114.407 115.700 -0.032 0.000 2.562 127 S HA 0.157 4.628 4.470 0.002 0.000 0.221 127 S C 1.553 176.133 174.600 -0.033 0.000 0.975 127 S CA 0.309 58.493 58.200 -0.027 0.000 0.918 127 S CB 0.672 63.859 63.200 -0.021 0.000 0.772 127 S HN 0.350 nan 8.310 nan 0.000 0.531 128 G N 1.127 109.902 108.800 -0.042 0.000 2.176 128 G HA2 -0.179 3.782 3.960 0.002 0.000 0.232 128 G HA3 -0.179 3.782 3.960 0.002 0.000 0.232 128 G C -0.537 174.332 174.900 -0.053 0.000 0.986 128 G CA -0.082 44.990 45.100 -0.047 0.000 0.643 128 G HN 0.538 nan 8.290 nan 0.000 0.522 129 D N 0.594 120.964 120.400 -0.049 0.000 2.383 129 D HA 0.417 5.059 4.640 0.002 0.000 0.252 129 D C 0.230 176.494 176.300 -0.060 0.000 1.166 129 D CA 0.329 54.300 54.000 -0.047 0.000 0.879 129 D CB 2.017 42.799 40.800 -0.030 0.000 1.164 129 D HN 0.127 nan 8.370 nan 0.000 0.462 130 V N 2.936 122.812 119.914 -0.064 0.000 2.376 130 V HA 0.406 4.528 4.120 0.002 0.000 0.287 130 V C 0.364 176.433 176.094 -0.043 0.000 1.015 130 V CA -0.488 61.767 62.300 -0.074 0.000 0.834 130 V CB 1.500 33.266 31.823 -0.094 0.000 1.001 130 V HN 0.721 nan 8.190 nan 0.000 0.428 131 T N 1.268 115.816 114.554 -0.010 0.000 2.896 131 T HA 0.682 5.034 4.350 0.002 0.000 0.297 131 T C -1.060 173.713 174.700 0.122 0.000 1.108 131 T CA -0.728 61.429 62.100 0.096 0.000 1.004 131 T CB 1.584 70.518 68.868 0.110 0.000 1.159 131 T HN 0.191 nan 8.240 nan 0.000 0.499 132 Y N 0.869 121.264 120.300 0.158 0.000 2.304 132 Y HA 0.480 5.031 4.550 0.002 0.000 0.328 132 Y C 0.760 176.724 175.900 0.106 0.000 1.123 132 Y CA -0.528 57.662 58.100 0.150 0.000 1.218 132 Y CB 1.047 39.617 38.460 0.183 0.000 1.207 132 Y HN 0.544 nan 8.280 nan 0.000 0.495 133 V N 4.024 124.051 119.914 0.189 0.000 2.811 133 V HA -0.011 4.111 4.120 0.002 0.000 0.302 133 V C -0.021 176.137 176.094 0.107 0.000 1.063 133 V CA -0.618 61.760 62.300 0.129 0.000 1.088 133 V CB 0.638 32.489 31.823 0.047 0.000 0.982 133 V HN 0.830 nan 8.190 nan 0.000 0.485 134 D N 1.715 122.162 120.400 0.079 0.000 2.360 134 D HA 0.030 4.672 4.640 0.002 0.000 0.242 134 D C 0.751 176.957 176.300 -0.158 0.000 1.184 134 D CA -0.347 53.610 54.000 -0.071 0.000 0.930 134 D CB 0.513 41.235 40.800 -0.129 0.000 1.161 134 D HN 0.573 nan 8.370 nan 0.000 0.447 135 D N -1.016 119.156 120.400 -0.380 0.000 2.178 135 D HA -0.207 4.434 4.640 0.002 0.000 0.201 135 D C 1.220 177.326 176.300 -0.323 0.000 0.980 135 D CA 1.242 55.017 54.000 -0.375 0.000 0.842 135 D CB -0.079 40.418 40.800 -0.505 0.000 0.948 135 D HN 0.547 nan 8.370 nan 0.000 0.472 136 Y N -0.361 119.875 120.300 -0.107 0.000 2.220 136 Y HA -0.056 4.500 4.550 0.010 0.000 0.291 136 Y C 2.422 178.342 175.900 0.034 0.000 1.129 136 Y CA 0.640 58.721 58.100 -0.030 0.000 1.161 136 Y CB -0.385 38.052 38.460 -0.038 0.000 0.997 136 Y HN -0.017 nan 8.280 nan 0.000 0.522 137 M N -0.577 119.139 119.600 0.192 0.000 2.229 137 M HA -0.221 4.261 4.480 0.002 0.000 0.264 137 M C 2.362 178.771 176.300 0.183 0.000 1.063 137 M CA 1.578 56.993 55.300 0.192 0.000 1.114 137 M CB -0.325 32.388 32.600 0.188 0.000 1.387 137 M HN 0.423 nan 8.290 nan 0.000 0.420 138 M N 0.368 120.031 119.600 0.104 0.000 2.132 138 M HA -0.225 4.257 4.480 0.002 0.000 0.263 138 M C 2.058 178.463 176.300 0.174 0.000 1.065 138 M CA 1.798 57.154 55.300 0.093 0.000 1.122 138 M CB -0.148 32.463 32.600 0.018 0.000 1.365 138 M HN 0.241 nan 8.290 nan 0.000 0.411 139 E N -0.752 119.531 120.200 0.139 0.000 2.051 139 E HA -0.227 4.125 4.350 0.002 0.000 0.192 139 E C 1.924 178.634 176.600 0.183 0.000 0.991 139 E CA 1.682 58.176 56.400 0.157 0.000 0.799 139 E CB -0.171 29.609 29.700 0.133 0.000 0.748 139 E HN 0.537 nan 8.360 nan 0.000 0.449 140 S N -0.546 115.263 115.700 0.181 0.000 2.370 140 S HA -0.199 4.273 4.470 0.002 0.000 0.226 140 S C 1.735 176.432 174.600 0.161 0.000 1.033 140 S CA 1.336 59.624 58.200 0.148 0.000 1.011 140 S CB -0.547 62.742 63.200 0.148 0.000 0.852 140 S HN 0.482 nan 8.310 nan 0.000 0.457 141 F N 1.461 121.474 119.950 0.105 0.000 2.102 141 F HA -0.127 4.400 4.527 0.001 0.000 0.298 141 F C 2.504 178.463 175.800 0.265 0.000 1.105 141 F CA 1.794 59.912 58.000 0.196 0.000 1.239 141 F CB -0.638 38.474 39.000 0.187 0.000 0.991 141 F HN 0.310 nan 8.300 nan 0.000 0.474 142 C N 0.679 120.279 119.300 0.501 0.000 2.435 142 C HA -0.122 4.339 4.460 0.002 0.000 0.279 142 C C 2.397 177.528 174.990 0.235 0.000 1.321 142 C CA 1.027 60.311 59.018 0.443 0.000 1.752 142 C CB -1.435 26.522 27.740 0.362 0.000 1.959 142 C HN 0.520 nan 8.230 nan 0.000 0.500 143 N N 0.385 119.164 118.700 0.132 0.000 2.409 143 N HA -0.049 4.693 4.740 0.002 0.000 0.179 143 N C 1.717 177.178 175.510 -0.082 0.000 1.032 143 N CA 1.135 54.213 53.050 0.047 0.000 0.898 143 N CB -0.388 38.130 38.487 0.051 0.000 0.971 143 N HN 0.489 nan 8.380 nan 0.000 0.441 144 T N -0.277 114.141 114.554 -0.227 0.000 2.852 144 T HA 0.102 4.453 4.350 0.002 0.000 0.256 144 T C 1.285 175.594 174.700 -0.651 0.000 1.038 144 T CA 0.709 62.491 62.100 -0.530 0.000 1.141 144 T CB -0.166 68.174 68.868 -0.881 0.000 0.869 144 T HN 0.160 nan 8.240 nan 0.000 0.439 145 F N 1.148 120.980 119.950 -0.196 0.000 2.765 145 F HA 0.301 4.830 4.527 0.004 0.000 0.302 145 F C 0.363 176.022 175.800 -0.236 0.000 1.111 145 F CA -0.240 57.622 58.000 -0.229 0.000 1.359 145 F CB 0.060 38.862 39.000 -0.330 0.000 1.097 145 F HN -0.193 nan 8.300 nan 0.000 0.577 146 K N 0.276 120.666 120.400 -0.017 0.000 3.353 146 K HA -0.193 4.129 4.320 0.002 0.000 0.272 146 K C -1.081 175.512 176.600 -0.012 0.000 1.071 146 K CA 0.498 56.777 56.287 -0.013 0.000 0.789 146 K CB -2.613 29.851 32.500 -0.061 0.000 1.325 146 K HN 0.289 nan 8.250 nan 0.000 0.464 147 F N 0.639 120.716 119.950 0.211 0.000 2.492 147 F HA 0.381 4.909 4.527 0.001 0.000 0.327 147 F C 1.351 177.232 175.800 0.134 0.000 1.079 147 F CA -0.831 57.260 58.000 0.151 0.000 0.967 147 F CB 1.488 40.552 39.000 0.107 0.000 1.169 147 F HN -0.161 nan 8.300 nan 0.000 0.472 148 K N 2.442 123.005 120.400 0.271 0.000 2.107 148 K HA 0.605 4.927 4.320 0.002 0.000 0.251 148 K C -0.744 175.946 176.600 0.151 0.000 1.012 148 K CA -0.433 56.014 56.287 0.266 0.000 0.920 148 K CB 1.024 33.612 32.500 0.146 0.000 1.033 148 K HN 0.579 nan 8.250 nan 0.000 0.478 149 M N 0.746 120.465 119.600 0.199 0.000 2.619 149 M HA 0.350 4.831 4.480 0.002 0.000 0.297 149 M C -0.760 175.512 176.300 -0.047 0.000 1.229 149 M CA -1.035 54.295 55.300 0.049 0.000 0.860 149 M CB 2.134 34.789 32.600 0.091 0.000 1.741 149 M HN 0.589 nan 8.290 nan 0.000 0.462 150 A N 2.235 125.050 122.820 -0.009 0.000 2.491 150 A HA 0.457 4.778 4.320 0.002 0.000 0.261 150 A C -2.427 175.056 177.584 -0.170 0.000 1.101 150 A CA -1.059 50.932 52.037 -0.078 0.000 0.772 150 A CB -1.071 17.953 19.000 0.041 0.000 1.043 150 A HN 0.395 nan 8.150 nan 0.000 0.501 151 P HA -0.019 nan 4.420 nan 0.000 0.263 151 P C -0.283 177.041 177.300 0.040 0.000 1.168 151 P CA 0.165 63.108 63.100 -0.260 0.000 0.759 151 P CB 0.265 31.694 31.700 -0.450 0.000 0.782 152 L N 4.896 126.259 121.223 0.233 0.000 2.360 152 L HA 0.127 4.468 4.340 0.002 0.000 0.276 152 L C 0.374 177.368 176.870 0.207 0.000 1.121 152 L CA 0.512 55.458 54.840 0.178 0.000 0.845 152 L CB -0.093 42.057 42.059 0.152 0.000 1.143 152 L HN 0.356 nan 8.230 nan 0.000 0.452 153 L N 5.201 126.468 121.223 0.073 0.000 2.640 153 L HA 0.524 4.866 4.340 0.002 0.000 0.230 153 L C 0.741 177.591 176.870 -0.034 0.000 1.123 153 L CA 0.256 55.104 54.840 0.012 0.000 0.900 153 L CB -0.438 41.545 42.059 -0.125 0.000 1.146 153 L HN 0.923 nan 8.230 nan 0.000 0.484 154 G N 0.664 109.458 108.800 -0.009 0.000 2.375 154 G HA2 0.014 3.975 3.960 0.002 0.000 0.663 154 G HA3 0.014 3.975 3.960 0.002 0.000 0.663 154 G C -1.261 173.646 174.900 0.011 0.000 1.391 154 G CA -1.016 44.078 45.100 -0.010 0.000 0.949 154 G HN 0.031 nan 8.290 nan 0.000 0.646 155 R N -0.019 120.502 120.500 0.035 0.000 2.599 155 R HA 0.824 5.165 4.340 0.002 0.000 0.295 155 R C 0.462 176.817 176.300 0.091 0.000 0.963 155 R CA -0.004 56.138 56.100 0.070 0.000 0.883 155 R CB 2.089 32.438 30.300 0.082 0.000 1.171 155 R HN 1.706 nan 8.270 nan 0.000 0.450 156 G N 1.468 110.347 108.800 0.131 0.000 2.356 156 G HA2 0.078 4.040 3.960 0.002 0.000 0.281 156 G HA3 0.078 4.040 3.960 0.002 0.000 0.281 156 G C -1.520 173.476 174.900 0.160 0.000 1.246 156 G CA -0.819 44.354 45.100 0.122 0.000 0.889 156 G HN 0.179 nan 8.290 nan 0.000 0.486 157 K N 0.128 120.586 120.400 0.097 0.000 2.237 157 K HA 0.312 4.634 4.320 0.002 0.000 0.270 157 K C 0.953 177.532 176.600 -0.035 0.000 1.015 157 K CA -0.693 55.640 56.287 0.077 0.000 0.949 157 K CB 1.236 33.769 32.500 0.055 0.000 0.976 157 K HN 0.424 nan 8.250 nan 0.000 0.472 158 F N 3.153 122.877 119.950 -0.376 0.000 2.087 158 F HA -0.291 4.237 4.527 0.001 0.000 0.299 158 F C 2.080 177.678 175.800 -0.338 0.000 1.100 158 F CA 2.287 59.869 58.000 -0.697 0.000 1.226 158 F CB 0.038 38.328 39.000 -1.183 0.000 0.983 158 F HN 0.773 nan 8.300 nan 0.000 0.479 159 E N -0.233 119.866 120.200 -0.168 0.000 2.153 159 E HA -0.239 4.112 4.350 0.002 0.000 0.194 159 E C 1.731 178.226 176.600 -0.174 0.000 0.988 159 E CA 1.692 58.007 56.400 -0.141 0.000 0.811 159 E CB -0.713 29.004 29.700 0.028 0.000 0.746 159 E HN 0.663 nan 8.360 nan 0.000 0.466 160 E N 1.151 121.268 120.200 -0.139 0.000 2.060 160 E HA -0.037 4.314 4.350 0.002 0.000 0.189 160 E C 2.380 178.892 176.600 -0.146 0.000 0.974 160 E CA 0.805 57.141 56.400 -0.107 0.000 0.808 160 E CB -0.112 29.553 29.700 -0.059 0.000 0.768 160 E HN 0.265 nan 8.360 nan 0.000 0.453 161 L N 0.713 121.829 121.223 -0.178 0.000 2.141 161 L HA -0.122 4.219 4.340 0.002 0.000 0.209 161 L C 2.552 179.324 176.870 -0.164 0.000 1.094 161 L CA 0.383 55.122 54.840 -0.167 0.000 0.763 161 L CB -0.277 41.729 42.059 -0.089 0.000 0.908 161 L HN 0.135 nan 8.230 nan 0.000 0.437 162 I N 0.074 120.433 120.570 -0.351 0.000 2.614 162 I HA -0.224 3.948 4.170 0.002 0.000 0.258 162 I C 2.161 178.212 176.117 -0.111 0.000 1.189 162 I CA 1.527 62.634 61.300 -0.321 0.000 1.462 162 I CB -0.246 37.318 38.000 -0.727 0.000 1.092 162 I HN 0.088 nan 8.210 nan 0.000 0.442 163 K N -0.081 120.250 120.400 -0.115 0.000 2.459 163 K HA 0.129 4.451 4.320 0.002 0.000 0.193 163 K C 0.574 177.155 176.600 -0.032 0.000 1.030 163 K CA -0.055 56.197 56.287 -0.058 0.000 1.026 163 K CB -0.022 32.440 32.500 -0.065 0.000 0.809 163 K HN 0.284 nan 8.250 nan 0.000 0.504 164 L N 3.287 124.481 121.223 -0.048 0.000 2.499 164 L HA 0.022 4.363 4.340 0.002 0.000 0.281 164 L C -1.901 174.987 176.870 0.031 0.000 1.234 164 L CA -1.510 53.268 54.840 -0.102 0.000 0.839 164 L CB -0.237 41.579 42.059 -0.404 0.000 1.104 164 L HN -0.051 nan 8.230 nan 0.000 0.500 165 P HA 0.060 nan 4.420 nan 0.000 0.271 165 P C -0.562 176.804 177.300 0.110 0.000 1.233 165 P CA -0.217 62.903 63.100 0.034 0.000 0.764 165 P CB 0.637 32.336 31.700 -0.003 0.000 0.825 166 N N 2.016 120.748 118.700 0.053 0.000 2.453 166 N HA -0.125 4.616 4.740 0.002 0.000 0.183 166 N C 0.603 176.093 175.510 -0.034 0.000 1.041 166 N CA 1.141 54.175 53.050 -0.027 0.000 0.900 166 N CB -0.320 38.021 38.487 -0.243 0.000 0.961 166 N HN 0.548 nan 8.380 nan 0.000 0.443 167 D N 0.600 120.986 120.400 -0.024 0.000 2.615 167 D HA 0.011 4.653 4.640 0.002 0.000 0.236 167 D C 0.405 176.681 176.300 -0.041 0.000 1.233 167 D CA -0.528 53.448 54.000 -0.040 0.000 0.829 167 D CB -0.501 40.283 40.800 -0.027 0.000 1.024 167 D HN -0.033 nan 8.370 nan 0.000 0.490 168 L N -1.185 120.023 121.223 -0.024 0.000 2.499 168 L HA 0.374 4.715 4.340 0.002 0.000 0.281 168 L C -0.141 176.697 176.870 -0.054 0.000 1.234 168 L CA -0.044 54.778 54.840 -0.029 0.000 0.839 168 L CB -0.495 41.549 42.059 -0.024 0.000 1.104 168 L HN -0.241 nan 8.230 nan 0.000 0.500 169 D N 1.230 121.607 120.400 -0.037 0.000 2.414 169 D HA 0.115 4.757 4.640 0.002 0.000 0.242 169 D C 0.351 176.635 176.300 -0.027 0.000 1.129 169 D CA 0.205 54.181 54.000 -0.041 0.000 0.885 169 D CB 0.801 41.599 40.800 -0.003 0.000 1.198 169 D HN 0.758 nan 8.370 nan 0.000 0.437 170 S N 0.535 116.220 115.700 -0.026 0.000 2.560 170 S HA 0.105 4.577 4.470 0.002 0.000 0.284 170 S C 1.014 175.641 174.600 0.045 0.000 1.327 170 S CA -0.555 57.675 58.200 0.051 0.000 1.055 170 S CB 0.423 63.771 63.200 0.248 0.000 0.868 170 S HN 0.332 nan 8.310 nan 0.000 0.506 171 V N 3.365 123.267 119.914 -0.021 0.000 3.477 171 V HA 0.263 4.384 4.120 0.002 0.000 0.297 171 V C 1.378 177.318 176.094 -0.256 0.000 1.433 171 V CA 0.262 62.483 62.300 -0.131 0.000 1.052 171 V CB -0.110 31.623 31.823 -0.150 0.000 0.895 171 V HN 0.610 nan 8.190 nan 0.000 0.438 172 V N 0.376 120.234 119.914 -0.093 0.000 2.343 172 V HA -0.198 3.923 4.120 0.002 0.000 0.247 172 V C 2.914 179.064 176.094 0.093 0.000 1.051 172 V CA 2.463 64.738 62.300 -0.042 0.000 1.036 172 V CB -0.622 31.206 31.823 0.009 0.000 0.654 172 V HN 0.542 nan 8.190 nan 0.000 0.451 173 Q N -0.494 119.367 119.800 0.103 0.000 2.119 173 Q HA -0.188 4.153 4.340 0.002 0.000 0.201 173 Q C 2.040 178.088 176.000 0.080 0.000 0.972 173 Q CA 1.540 57.415 55.803 0.120 0.000 0.847 173 Q CB -0.421 28.376 28.738 0.099 0.000 0.903 173 Q HN 0.637 nan 8.270 nan 0.000 0.433 174 D N -0.453 119.928 120.400 -0.032 0.000 2.117 174 D HA -0.152 4.489 4.640 0.002 0.000 0.197 174 D C 1.671 177.880 176.300 -0.152 0.000 0.987 174 D CA 0.818 54.784 54.000 -0.058 0.000 0.829 174 D CB -0.299 40.451 40.800 -0.082 0.000 0.961 174 D HN 0.278 nan 8.370 nan 0.000 0.460 175 Y N 1.522 121.438 120.300 -0.640 0.000 2.145 175 Y HA -0.206 4.345 4.550 0.001 0.000 0.286 175 Y C 1.826 177.732 175.900 0.010 0.000 1.145 175 Y CA 1.501 59.267 58.100 -0.556 0.000 1.148 175 Y CB -0.302 37.785 38.460 -0.622 0.000 0.981 175 Y HN -0.111 nan 8.280 nan 0.000 0.507 176 N N 0.095 118.833 118.700 0.063 0.000 2.120 176 N HA -0.225 4.516 4.740 0.002 0.000 0.188 176 N C 1.816 177.367 175.510 0.069 0.000 1.024 176 N CA 1.663 54.752 53.050 0.065 0.000 0.852 176 N CB -0.960 37.667 38.487 0.233 0.000 1.003 176 N HN 0.499 nan 8.380 nan 0.000 0.424 177 F N 1.966 121.924 119.950 0.014 0.000 2.102 177 F HA -0.176 4.352 4.527 0.002 0.000 0.298 177 F C 2.248 178.099 175.800 0.085 0.000 1.105 177 F CA 1.372 59.392 58.000 0.034 0.000 1.239 177 F CB -0.558 38.406 39.000 -0.061 0.000 0.991 177 F HN -0.043 nan 8.300 nan 0.000 0.474 178 T N -0.006 114.700 114.554 0.252 0.000 2.788 178 T HA -0.162 4.189 4.350 0.002 0.000 0.268 178 T C 2.167 176.897 174.700 0.050 0.000 1.044 178 T CA 1.423 63.659 62.100 0.226 0.000 1.139 178 T CB -0.653 68.487 68.868 0.453 0.000 0.867 178 T HN 0.129 nan 8.240 nan 0.000 0.454 179 V N 2.264 122.123 119.914 -0.092 0.000 2.255 179 V HA -0.205 3.917 4.120 0.002 0.000 0.247 179 V C 2.372 178.418 176.094 -0.080 0.000 1.051 179 V CA 1.893 64.108 62.300 -0.141 0.000 1.018 179 V CB -0.530 31.147 31.823 -0.243 0.000 0.641 179 V HN 0.458 nan 8.190 nan 0.000 0.445 180 D N -1.294 119.059 120.400 -0.078 0.000 2.144 180 D HA -0.131 4.510 4.640 0.002 0.000 0.200 180 D C 2.033 178.176 176.300 -0.262 0.000 0.978 180 D CA 1.524 55.434 54.000 -0.149 0.000 0.833 180 D CB -0.133 40.568 40.800 -0.166 0.000 0.961 180 D HN 0.597 nan 8.370 nan 0.000 0.470 181 H N -0.218 118.668 119.070 -0.307 0.000 2.439 181 H HA 0.355 4.912 4.556 0.002 0.000 0.299 181 H C 1.713 176.978 175.328 -0.105 0.000 1.033 181 H CA 1.049 56.948 56.048 -0.249 0.000 1.348 181 H CB 0.005 29.529 29.762 -0.397 0.000 1.449 181 H HN 0.087 nan 8.280 nan 0.000 0.544 182 A N 0.174 123.038 122.820 0.073 0.000 2.220 182 A HA 0.511 4.833 4.320 0.002 0.000 0.211 182 A C 0.885 178.485 177.584 0.027 0.000 1.176 182 A CA 0.680 52.754 52.037 0.061 0.000 0.834 182 A CB -0.190 18.868 19.000 0.097 0.000 0.868 182 A HN 0.555 nan 8.150 nan 0.000 0.488 183 G N -1.700 107.101 108.800 0.002 0.000 2.650 183 G HA2 0.053 4.014 3.960 0.002 0.000 0.686 183 G HA3 0.053 4.014 3.960 0.002 0.000 0.686 183 G C 0.122 175.024 174.900 0.004 0.000 1.205 183 G CA -0.183 44.911 45.100 -0.009 0.000 0.781 183 G HN 0.871 nan 8.290 nan 0.000 0.648 184 L N 1.872 123.096 121.223 0.001 0.000 2.046 184 L HA 0.021 4.363 4.340 0.002 0.000 0.208 184 L C 2.969 179.887 176.870 0.081 0.000 1.077 184 L CA 2.883 57.741 54.840 0.031 0.000 0.747 184 L CB -0.648 41.438 42.059 0.046 0.000 0.896 184 L HN 0.812 nan 8.230 nan 0.000 0.432 185 V N -0.096 119.854 119.914 0.060 0.000 2.255 185 V HA -0.323 3.799 4.120 0.002 0.000 0.247 185 V C 2.246 178.393 176.094 0.089 0.000 1.051 185 V CA 2.206 64.549 62.300 0.070 0.000 1.018 185 V CB -0.793 31.052 31.823 0.036 0.000 0.641 185 V HN 0.462 nan 8.190 nan 0.000 0.445 186 D N -0.146 120.296 120.400 0.070 0.000 2.224 186 D HA -0.027 4.614 4.640 0.002 0.000 0.205 186 D C 2.177 178.546 176.300 0.115 0.000 0.965 186 D CA 1.359 55.400 54.000 0.069 0.000 0.852 186 D CB -0.173 40.652 40.800 0.042 0.000 0.947 186 D HN 0.437 nan 8.370 nan 0.000 0.494 187 A N 1.254 124.171 122.820 0.160 0.000 1.902 187 A HA -0.189 4.133 4.320 0.002 0.000 0.217 187 A C 1.983 179.872 177.584 0.509 0.000 1.181 187 A CA 1.237 53.459 52.037 0.308 0.000 0.623 187 A CB -0.394 18.649 19.000 0.072 0.000 0.818 187 A HN 0.100 nan 8.150 nan 0.000 0.443 188 N N -0.110 118.831 118.700 0.402 0.000 2.309 188 N HA -0.073 4.668 4.740 0.002 0.000 0.182 188 N C 1.341 177.014 175.510 0.272 0.000 1.018 188 N CA 1.171 54.471 53.050 0.417 0.000 0.876 188 N CB -0.191 38.479 38.487 0.305 0.000 0.972 188 N HN 0.587 nan 8.380 nan 0.000 0.434 189 K N -0.494 120.014 120.400 0.179 0.000 2.379 189 K HA 0.115 4.436 4.320 0.002 0.000 0.194 189 K C 0.495 177.107 176.600 0.019 0.000 1.031 189 K CA -0.190 56.156 56.287 0.097 0.000 1.037 189 K CB 0.338 32.878 32.500 0.066 0.000 0.824 189 K HN 0.047 nan 8.250 nan 0.000 0.516 190 C N 1.685 120.969 119.300 -0.027 0.000 2.662 190 C HA 0.169 4.630 4.460 0.002 0.000 0.420 190 C C 0.412 175.152 174.990 -0.418 0.000 1.314 190 C CA -0.584 58.236 59.018 -0.330 0.000 1.963 190 C CB -0.051 27.266 27.740 -0.706 0.000 2.686 190 C HN 0.068 nan 8.230 nan 0.000 0.609 191 V N 6.884 126.543 119.914 -0.426 0.000 2.311 191 V HA 0.281 4.402 4.120 0.002 0.000 0.275 191 V C -0.376 175.502 176.094 -0.360 0.000 1.022 191 V CA -0.267 61.876 62.300 -0.261 0.000 0.830 191 V CB 0.303 32.052 31.823 -0.123 0.000 1.012 191 V HN 0.960 nan 8.190 nan 0.000 0.452 192 W N 3.262 124.579 121.300 0.029 0.000 2.251 192 W HA 0.393 5.056 4.660 0.005 0.000 0.329 192 W C 0.731 177.243 176.519 -0.011 0.000 1.234 192 W CA -0.587 56.774 57.345 0.027 0.000 1.228 192 W CB 0.258 29.745 29.460 0.046 0.000 1.135 192 W HN 0.411 nan 8.180 nan 0.000 0.576 193 N N 1.614 120.437 118.700 0.206 0.000 2.492 193 N HA 0.308 5.049 4.740 0.002 0.000 0.262 193 N C -0.549 175.006 175.510 0.075 0.000 1.202 193 N CA 0.029 53.136 53.050 0.094 0.000 0.926 193 N CB 1.170 39.704 38.487 0.077 0.000 1.078 193 N HN 0.493 nan 8.380 nan 0.000 0.454 194 A N 2.350 125.172 122.820 0.003 0.000 2.394 194 A HA 0.387 4.708 4.320 0.002 0.000 0.333 194 A C -0.237 177.328 177.584 -0.031 0.000 1.397 194 A CA -0.561 51.452 52.037 -0.039 0.000 0.884 194 A CB 0.236 19.155 19.000 -0.135 0.000 1.147 194 A HN 0.652 nan 8.150 nan 0.000 0.505 195 E N 1.265 121.459 120.200 -0.010 0.000 2.275 195 E HA 0.481 4.832 4.350 0.002 0.000 0.270 195 E C -0.518 176.076 176.600 -0.009 0.000 0.882 195 E CA -0.760 55.634 56.400 -0.009 0.000 0.758 195 E CB 2.161 31.861 29.700 0.001 0.000 1.195 195 E HN 0.632 nan 8.360 nan 0.000 0.419 196 A N 3.407 126.220 122.820 -0.012 0.000 3.063 196 A HA 0.091 4.413 4.320 0.002 0.000 0.263 196 A C 0.797 178.375 177.584 -0.009 0.000 1.736 196 A CA 0.047 52.075 52.037 -0.014 0.000 1.408 196 A CB -0.383 18.608 19.000 -0.015 0.000 1.108 196 A HN 0.532 nan 8.150 nan 0.000 0.621 197 K N 0.494 120.891 120.400 -0.005 0.000 2.228 197 K HA 0.090 4.411 4.320 0.002 0.000 0.202 197 K C 1.382 177.981 176.600 -0.002 0.000 1.051 197 K CA 0.659 56.946 56.287 -0.001 0.000 0.960 197 K CB 0.064 32.567 32.500 0.005 0.000 0.743 197 K HN 0.996 nan 8.250 nan 0.000 0.458 198 G N 1.775 110.572 108.800 -0.005 0.000 2.153 198 G HA2 -0.306 3.656 3.960 0.002 0.000 0.252 198 G HA3 -0.306 3.656 3.960 0.002 0.000 0.252 198 G C 0.498 175.401 174.900 0.005 0.000 0.994 198 G CA 0.744 45.842 45.100 -0.004 0.000 0.698 198 G HN 0.449 nan 8.290 nan 0.000 0.521 199 E N -0.980 119.226 120.200 0.009 0.000 2.170 199 E HA 0.233 4.585 4.350 0.002 0.000 0.191 199 E C 1.373 177.988 176.600 0.025 0.000 0.981 199 E CA 1.281 57.689 56.400 0.013 0.000 0.830 199 E CB 0.288 29.995 29.700 0.011 0.000 0.775 199 E HN 0.961 nan 8.360 nan 0.000 0.470 200 V N -2.394 117.542 119.914 0.036 0.000 3.160 200 V HA 0.353 4.474 4.120 0.002 0.000 0.310 200 V C -0.289 175.868 176.094 0.104 0.000 1.181 200 V CA -1.456 60.888 62.300 0.073 0.000 1.047 200 V CB 1.074 32.944 31.823 0.078 0.000 1.068 200 V HN 0.049 nan 8.190 nan 0.000 0.441 201 F N 2.011 121.952 119.950 -0.013 0.000 2.369 201 F HA 0.117 4.645 4.527 0.002 0.000 0.425 201 F C 0.768 176.587 175.800 0.030 0.000 0.929 201 F CA 0.934 58.929 58.000 -0.010 0.000 1.127 201 F CB -0.313 38.654 39.000 -0.055 0.000 0.883 201 F HN 0.773 nan 8.300 nan 0.000 0.528 202 T N 7.529 121.766 114.554 -0.530 0.000 2.870 202 T HA 0.516 4.868 4.350 0.002 0.000 0.300 202 T C 0.390 174.637 174.700 -0.755 0.000 0.989 202 T CA 0.088 61.919 62.100 -0.448 0.000 1.139 202 T CB 0.585 69.335 68.868 -0.196 0.000 0.920 202 T HN 0.869 nan 8.240 nan 0.000 0.537 203 A N 2.229 124.785 122.820 -0.440 0.000 2.366 203 A HA 0.233 4.554 4.320 0.002 0.000 0.249 203 A C 1.464 178.679 177.584 -0.615 0.000 1.084 203 A CA -0.495 51.302 52.037 -0.400 0.000 0.794 203 A CB 0.087 18.981 19.000 -0.177 0.000 1.034 203 A HN 1.016 nan 8.150 nan 0.000 0.491 204 E N 0.444 120.050 120.200 -0.991 0.000 2.265 204 E HA 0.170 4.521 4.350 0.002 0.000 0.196 204 E C 0.910 177.125 176.600 -0.642 0.000 0.996 204 E CA 1.013 56.468 56.400 -1.575 0.000 0.832 204 E CB -0.038 28.913 29.700 -1.250 0.000 0.756 204 E HN 1.166 nan 8.360 nan 0.000 0.491 205 G N -0.927 107.650 108.800 -0.372 0.000 2.291 205 G HA2 0.046 4.007 3.960 0.002 0.000 0.249 205 G HA3 0.046 4.007 3.960 0.002 0.000 0.249 205 G C -1.538 173.323 174.900 -0.065 0.000 1.340 205 G CA -0.441 44.534 45.100 -0.209 0.000 1.017 205 G HN 0.271 nan 8.290 nan 0.000 0.470 206 Y N -2.185 118.012 120.300 -0.171 0.000 2.625 206 Y HA 0.809 5.361 4.550 0.003 0.000 0.338 206 Y C -0.769 175.059 175.900 -0.119 0.000 1.123 206 Y CA -1.590 56.428 58.100 -0.138 0.000 1.046 206 Y CB 1.430 39.825 38.460 -0.109 0.000 1.299 206 Y HN 0.685 nan 8.280 nan 0.000 0.464 207 V N 3.496 123.448 119.914 0.064 0.000 2.459 207 V HA 0.421 4.543 4.120 0.002 0.000 0.295 207 V C -0.583 175.599 176.094 0.148 0.000 1.029 207 V CA -0.780 61.512 62.300 -0.013 0.000 0.874 207 V CB 1.553 33.318 31.823 -0.098 0.000 0.985 207 V HN 0.795 nan 8.190 nan 0.000 0.438 208 L N 6.604 127.917 121.223 0.151 0.000 2.325 208 L HA 0.697 5.038 4.340 0.002 0.000 0.281 208 L C -0.379 176.699 176.870 0.346 0.000 1.004 208 L CA -0.332 54.695 54.840 0.310 0.000 0.823 208 L CB 1.339 43.604 42.059 0.342 0.000 1.236 208 L HN 0.835 nan 8.230 nan 0.000 0.415 209 K N 3.764 124.322 120.400 0.262 0.000 2.555 209 K HA 0.666 4.988 4.320 0.002 0.000 0.279 209 K C -3.099 173.139 176.600 -0.604 0.000 0.986 209 K CA -2.015 54.170 56.287 -0.171 0.000 0.880 209 K CB 1.797 34.145 32.500 -0.253 0.000 1.474 209 K HN 0.093 nan 8.250 nan 0.000 0.433 210 P HA 0.154 nan 4.420 nan 0.000 0.271 210 P C 0.205 177.149 177.300 -0.594 0.000 1.218 210 P CA -0.523 61.811 63.100 -1.277 0.000 0.780 210 P CB 0.632 31.659 31.700 -1.121 0.000 0.901 211 C N 0.756 119.795 119.300 -0.435 0.000 2.435 211 C HA -0.081 4.380 4.460 0.002 0.000 0.279 211 C C 0.894 175.542 174.990 -0.569 0.000 1.321 211 C CA 0.836 59.538 59.018 -0.526 0.000 1.752 211 C CB -1.334 26.028 27.740 -0.629 0.000 1.959 211 C HN 0.506 nan 8.230 nan 0.000 0.500 212 Y N 0.893 121.089 120.300 -0.173 0.000 2.385 212 Y HA 0.344 4.894 4.550 -0.001 0.000 0.341 212 Y C -2.069 173.725 175.900 -0.177 0.000 0.965 212 Y CA -2.542 55.504 58.100 -0.090 0.000 1.180 212 Y CB -0.092 38.363 38.460 -0.009 0.000 1.139 212 Y HN 0.098 nan 8.280 nan 0.000 0.502 213 P HA -0.074 nan 4.420 nan 0.000 0.261 213 P C -0.613 176.598 177.300 -0.147 0.000 1.165 213 P CA 0.560 63.552 63.100 -0.180 0.000 0.759 213 P CB 0.509 32.209 31.700 0.001 0.000 0.772 214 S N 1.592 117.046 115.700 -0.411 0.000 2.564 214 S HA 0.790 5.262 4.470 0.002 0.000 0.274 214 S C -1.792 172.497 174.600 -0.519 0.000 1.124 214 S CA -0.850 57.206 58.200 -0.240 0.000 0.869 214 S CB 1.183 64.273 63.200 -0.182 0.000 1.105 214 S HN 0.335 nan 8.310 nan 0.000 0.472 215 W N 0.514 121.756 121.300 -0.096 0.000 2.962 215 W HA 0.681 5.342 4.660 0.002 0.000 0.341 215 W C -0.784 175.704 176.519 -0.052 0.000 1.155 215 W CA -1.040 56.256 57.345 -0.081 0.000 1.165 215 W CB 1.045 30.458 29.460 -0.077 0.000 1.435 215 W HN 0.626 nan 8.180 nan 0.000 0.546 216 L N 2.473 123.817 121.223 0.202 0.000 2.439 216 L HA 0.345 4.686 4.340 0.002 0.000 0.261 216 L C 1.792 178.733 176.870 0.117 0.000 1.153 216 L CA -0.832 54.078 54.840 0.117 0.000 0.808 216 L CB 0.546 42.675 42.059 0.116 0.000 1.126 216 L HN 0.467 nan 8.230 nan 0.000 0.460 217 R N 1.458 121.998 120.500 0.066 0.000 2.200 217 R HA -0.158 4.183 4.340 0.002 0.000 0.234 217 R C 1.265 177.590 176.300 0.041 0.000 1.127 217 R CA 1.559 57.685 56.100 0.044 0.000 0.989 217 R CB -0.682 29.633 30.300 0.025 0.000 0.869 217 R HN 0.772 nan 8.270 nan 0.000 0.459 218 N N -1.171 117.564 118.700 0.057 0.000 2.398 218 N HA 0.012 4.753 4.740 0.002 0.000 0.188 218 N C 0.957 176.500 175.510 0.054 0.000 1.122 218 N CA 0.507 53.586 53.050 0.048 0.000 0.866 218 N CB 0.590 39.109 38.487 0.053 0.000 0.970 218 N HN 0.136 nan 8.380 nan 0.000 0.462 219 G N 0.455 109.306 108.800 0.086 0.000 2.232 219 G HA2 -0.254 3.708 3.960 0.002 0.000 0.226 219 G HA3 -0.254 3.708 3.960 0.002 0.000 0.226 219 G C -0.366 174.687 174.900 0.254 0.000 0.996 219 G CA -0.417 44.741 45.100 0.096 0.000 0.626 219 G HN 0.363 nan 8.290 nan 0.000 0.509 220 N N 0.893 119.715 118.700 0.203 0.000 2.492 220 N HA 0.316 5.058 4.740 0.002 0.000 0.260 220 N C 0.524 176.144 175.510 0.184 0.000 1.215 220 N CA -0.029 53.124 53.050 0.172 0.000 0.923 220 N CB 0.761 39.310 38.487 0.102 0.000 1.092 220 N HN 0.599 nan 8.380 nan 0.000 0.448 221 R N 1.043 121.498 120.500 -0.075 0.000 2.441 221 R HA 0.230 4.571 4.340 0.002 0.000 0.284 221 R C -0.736 175.341 176.300 -0.371 0.000 1.070 221 R CA -0.512 55.205 56.100 -0.638 0.000 1.047 221 R CB 0.564 30.155 30.300 -1.181 0.000 1.016 221 R HN 0.236 nan 8.270 nan 0.000 0.477 222 V N 4.156 123.806 119.914 -0.440 0.000 2.352 222 V HA 0.382 4.503 4.120 0.002 0.000 0.253 222 V C -0.094 175.842 176.094 -0.262 0.000 1.083 222 V CA 0.241 62.427 62.300 -0.190 0.000 0.993 222 V CB 0.107 31.777 31.823 -0.255 0.000 1.111 222 V HN 0.846 nan 8.190 nan 0.000 0.490 223 A N 6.218 128.990 122.820 -0.079 0.000 2.577 223 A HA 0.861 5.182 4.320 0.002 0.000 0.297 223 A C -1.221 176.378 177.584 0.024 0.000 1.060 223 A CA -0.453 51.532 52.037 -0.086 0.000 0.697 223 A CB 1.375 20.205 19.000 -0.283 0.000 1.281 223 A HN 0.575 nan 8.150 nan 0.000 0.402 224 I N 1.801 122.435 120.570 0.106 0.000 2.608 224 I HA 0.422 4.593 4.170 0.002 0.000 0.295 224 I C -0.167 175.918 176.117 -0.053 0.000 1.049 224 I CA -0.716 60.616 61.300 0.054 0.000 1.063 224 I CB 2.596 40.722 38.000 0.210 0.000 1.248 224 I HN 0.758 nan 8.210 nan 0.000 0.424 225 K N 4.422 124.745 120.400 -0.129 0.000 2.235 225 K HA 0.606 4.927 4.320 0.002 0.000 0.266 225 K C -1.354 175.113 176.600 -0.222 0.000 0.980 225 K CA -0.519 55.655 56.287 -0.188 0.000 0.849 225 K CB 1.558 33.960 32.500 -0.163 0.000 1.098 225 K HN 0.486 nan 8.250 nan 0.000 0.445 226 C N 4.363 123.382 119.300 -0.468 0.000 2.242 226 C HA 0.357 4.818 4.460 0.002 0.000 0.317 226 C C -0.201 174.451 174.990 -0.563 0.000 1.087 226 C CA -0.813 57.798 59.018 -0.677 0.000 1.535 226 C CB -0.976 26.017 27.740 -1.244 0.000 1.893 226 C HN 0.782 nan 8.230 nan 0.000 0.426 227 K N 2.903 123.142 120.400 -0.268 0.000 2.166 227 K HA 0.475 4.796 4.320 0.002 0.000 0.245 227 K C -0.242 176.313 176.600 -0.074 0.000 0.967 227 K CA -0.442 55.751 56.287 -0.158 0.000 0.863 227 K CB 1.406 33.876 32.500 -0.049 0.000 1.107 227 K HN 0.725 nan 8.250 nan 0.000 0.436 228 N N -0.548 118.120 118.700 -0.053 0.000 2.384 228 N HA 0.132 4.874 4.740 0.002 0.000 0.301 228 N C -0.098 175.449 175.510 0.062 0.000 1.133 228 N CA -0.573 52.480 53.050 0.005 0.000 0.853 228 N CB 1.798 40.275 38.487 -0.017 0.000 1.241 228 N HN 0.290 nan 8.380 nan 0.000 0.502 229 S N 0.528 116.261 115.700 0.055 0.000 2.406 229 S HA -0.130 4.341 4.470 0.002 0.000 0.228 229 S C 1.571 176.198 174.600 0.045 0.000 1.020 229 S CA 0.718 58.945 58.200 0.045 0.000 0.965 229 S CB -0.217 62.993 63.200 0.017 0.000 0.798 229 S HN 0.744 nan 8.310 nan 0.000 0.488 230 K N 0.580 121.005 120.400 0.042 0.000 2.211 230 K HA -0.123 4.199 4.320 0.002 0.000 0.204 230 K C 1.702 178.326 176.600 0.040 0.000 1.047 230 K CA 1.073 57.377 56.287 0.028 0.000 0.935 230 K CB -0.270 32.240 32.500 0.017 0.000 0.728 230 K HN 0.315 nan 8.250 nan 0.000 0.452 231 F N 1.533 121.433 119.950 -0.084 0.000 2.293 231 F HA -0.009 4.520 4.527 0.003 0.000 0.300 231 F C 0.960 176.711 175.800 -0.082 0.000 1.086 231 F CA 0.868 58.804 58.000 -0.107 0.000 1.375 231 F CB 0.105 39.021 39.000 -0.140 0.000 1.045 231 F HN -0.146 nan 8.300 nan 0.000 0.516 232 S N 1.557 117.249 115.700 -0.014 0.000 3.544 232 S HA 0.103 4.575 4.470 0.002 0.000 0.227 232 S C -0.149 174.392 174.600 -0.099 0.000 1.387 232 S CA 0.030 58.194 58.200 -0.060 0.000 1.182 232 S CB -0.781 62.424 63.200 0.010 0.000 1.243 232 S HN 0.422 nan 8.310 nan 0.000 0.467 233 E N 0.000 120.093 120.200 -0.179 0.000 2.725 233 E HA 0.000 4.351 4.350 0.002 0.000 0.291 233 E CA 0.000 56.322 56.400 -0.129 0.000 0.976 233 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 233 E HN 0.000 nan 8.360 nan 0.000 0.440