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 1bnl_1_A DATA FIRST_RESID 1 DATA SEQUENCE HSHRDFQPVL HLVALNAPLS GGMRGIRGAD FQcFQQARAV GLAGTFRAFL DATA SEQUENCE SSRLQDLYSI VRRADRAAVP IVNLKDELLF PSWEALFSGS EGPLKPGARI DATA SEQUENCE FSFDGKDVLR HPTWPQKSVW HGSDPNGRRL TESYcETWRT EAPSATGQAS DATA SEQUENCE SLLGGRLLGQ SAAScHHAYI VLcIENSF 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.202 175.328 -0.211 0.000 0.993 1 H CA 0.000 55.925 56.048 -0.205 0.000 1.023 1 H CB 0.000 29.709 29.762 -0.088 0.000 1.292 2 S N 3.303 118.837 115.700 -0.278 0.000 2.616 2 S HA 0.441 4.917 4.470 0.010 0.000 0.276 2 S C -1.419 172.984 174.600 -0.329 0.000 1.159 2 S CA -0.838 57.249 58.200 -0.189 0.000 1.000 2 S CB 1.868 65.004 63.200 -0.107 0.000 1.117 2 S HN 0.577 nan 8.310 nan 0.000 0.464 3 H N 1.439 120.593 119.070 0.139 0.000 2.834 3 H HA 0.624 5.186 4.556 0.011 0.000 0.369 3 H C -0.284 175.110 175.328 0.110 0.000 1.174 3 H CA -0.743 55.395 56.048 0.149 0.000 1.165 3 H CB 1.816 31.775 29.762 0.328 0.000 1.820 3 H HN 0.608 nan 8.280 nan 0.000 0.558 4 R N 0.185 120.761 120.500 0.128 0.000 2.643 4 R HA 0.131 4.478 4.340 0.010 0.000 0.272 4 R C 0.615 176.935 176.300 0.033 0.000 0.995 4 R CA -0.564 55.493 56.100 -0.072 0.000 1.032 4 R CB 1.094 31.097 30.300 -0.494 0.000 1.126 4 R HN 0.577 nan 8.270 nan 0.000 0.505 5 D N 1.424 121.885 120.400 0.101 0.000 2.104 5 D HA -0.166 4.481 4.640 0.010 0.000 0.194 5 D C 1.320 177.747 176.300 0.210 0.000 0.994 5 D CA 1.689 55.853 54.000 0.273 0.000 0.830 5 D CB 0.022 40.980 40.800 0.263 0.000 0.959 5 D HN 0.510 nan 8.370 nan 0.000 0.452 6 F N -0.003 120.005 119.950 0.096 0.000 2.804 6 F HA 0.284 4.817 4.527 0.010 0.000 0.303 6 F C 0.739 176.513 175.800 -0.044 0.000 1.154 6 F CA -0.193 57.824 58.000 0.028 0.000 1.401 6 F CB -0.445 38.571 39.000 0.026 0.000 1.106 6 F HN -0.268 nan 8.300 nan 0.000 0.568 7 Q N 2.554 122.086 119.800 -0.447 0.000 2.851 7 Q HA 0.301 4.647 4.340 0.010 0.000 0.331 7 Q C -2.504 173.069 176.000 -0.712 0.000 0.979 7 Q CA -2.286 53.238 55.803 -0.466 0.000 0.955 7 Q CB 0.978 29.427 28.738 -0.481 0.000 1.298 7 Q HN 0.110 nan 8.270 nan 0.000 0.432 8 P HA 0.133 nan 4.420 nan 0.000 0.272 8 P C -0.562 176.160 177.300 -0.964 0.000 1.223 8 P CA -0.118 62.041 63.100 -1.567 0.000 0.784 8 P CB 1.250 32.493 31.700 -0.761 0.000 0.923 9 V N 2.282 121.665 119.914 -0.884 0.000 3.098 9 V HA 0.357 4.484 4.120 0.010 0.000 0.294 9 V C -1.070 174.962 176.094 -0.102 0.000 1.351 9 V CA -0.660 61.398 62.300 -0.403 0.000 0.999 9 V CB 2.260 33.773 31.823 -0.516 0.000 1.104 9 V HN 0.293 nan 8.190 nan 0.000 0.438 10 L N 4.085 125.235 121.223 -0.121 0.000 2.385 10 L HA 0.634 4.980 4.340 0.010 0.000 0.273 10 L C -1.242 175.603 176.870 -0.041 0.000 0.990 10 L CA -0.724 54.115 54.840 -0.001 0.000 0.821 10 L CB 2.060 44.098 42.059 -0.036 0.000 1.279 10 L HN 0.668 nan 8.230 nan 0.000 0.412 11 H N 3.119 122.242 119.070 0.088 0.000 2.473 11 H HA 0.432 4.994 4.556 0.010 0.000 0.327 11 H C -0.586 174.864 175.328 0.204 0.000 1.105 11 H CA -0.342 55.807 56.048 0.169 0.000 1.280 11 H CB 1.707 31.631 29.762 0.269 0.000 1.450 11 H HN 0.337 nan 8.280 nan 0.000 0.492 12 L N 4.585 125.919 121.223 0.185 0.000 2.262 12 L HA 0.407 4.754 4.340 0.010 0.000 0.288 12 L C -1.015 175.851 176.870 -0.006 0.000 1.035 12 L CA -0.654 54.228 54.840 0.069 0.000 0.820 12 L CB 0.400 42.434 42.059 -0.042 0.000 1.204 12 L HN 0.403 nan 8.230 nan 0.000 0.424 13 V N 3.407 123.273 119.914 -0.081 0.000 2.735 13 V HA 0.616 4.743 4.120 0.010 0.000 0.310 13 V C 0.250 176.045 176.094 -0.498 0.000 1.061 13 V CA -0.773 61.275 62.300 -0.419 0.000 0.913 13 V CB 1.847 33.132 31.823 -0.896 0.000 1.005 13 V HN 0.825 nan 8.190 nan 0.000 0.428 14 A N 3.820 126.360 122.820 -0.466 0.000 2.302 14 A HA 0.780 5.106 4.320 0.010 0.000 0.285 14 A C -0.286 177.215 177.584 -0.137 0.000 1.105 14 A CA -0.491 51.391 52.037 -0.259 0.000 0.816 14 A CB 0.403 19.237 19.000 -0.277 0.000 1.067 14 A HN 0.819 nan 8.150 nan 0.000 0.489 15 L N 1.218 122.530 121.223 0.148 0.000 2.464 15 L HA 0.071 4.417 4.340 0.010 0.000 0.264 15 L C 1.063 178.174 176.870 0.403 0.000 1.199 15 L CA -0.590 54.444 54.840 0.323 0.000 0.818 15 L CB 0.327 42.563 42.059 0.294 0.000 1.102 15 L HN 0.775 nan 8.230 nan 0.000 0.473 16 N N 0.865 119.779 118.700 0.357 0.000 2.453 16 N HA 0.009 4.756 4.740 0.010 0.000 0.183 16 N C -0.036 175.554 175.510 0.133 0.000 1.041 16 N CA 0.545 53.785 53.050 0.317 0.000 0.900 16 N CB 0.060 38.653 38.487 0.177 0.000 0.961 16 N HN 0.616 nan 8.380 nan 0.000 0.443 17 A N 0.386 123.265 122.820 0.098 0.000 2.498 17 A HA 0.643 4.969 4.320 0.010 0.000 0.298 17 A C -2.670 174.931 177.584 0.029 0.000 1.075 17 A CA -1.369 50.581 52.037 -0.144 0.000 0.714 17 A CB 1.486 20.439 19.000 -0.080 0.000 1.299 17 A HN -0.170 nan 8.150 nan 0.000 0.407 18 P HA 0.497 nan 4.420 nan 0.000 0.272 18 P C -0.976 176.443 177.300 0.198 0.000 1.223 18 P CA 0.068 63.267 63.100 0.166 0.000 0.784 18 P CB 0.539 32.295 31.700 0.093 0.000 0.923 19 L N 0.769 122.181 121.223 0.315 0.000 2.388 19 L HA 0.419 4.765 4.340 0.010 0.000 0.264 19 L C 0.861 178.022 176.870 0.485 0.000 0.998 19 L CA -0.808 54.218 54.840 0.309 0.000 0.817 19 L CB 2.238 44.457 42.059 0.266 0.000 1.338 19 L HN 0.430 nan 8.230 nan 0.000 0.414 20 S N 0.651 116.554 115.700 0.338 0.000 2.671 20 S HA 0.311 4.788 4.470 0.010 0.000 0.272 20 S C 1.201 175.897 174.600 0.160 0.000 1.174 20 S CA 0.132 58.547 58.200 0.358 0.000 1.004 20 S CB 1.378 64.673 63.200 0.159 0.000 1.077 20 S HN 0.789 nan 8.310 nan 0.000 0.553 21 G N 0.053 108.849 108.800 -0.006 0.000 2.450 21 G HA2 0.082 4.048 3.960 0.010 0.000 0.220 21 G HA3 0.082 4.048 3.960 0.010 0.000 0.220 21 G C 0.910 175.792 174.900 -0.030 0.000 1.130 21 G CA 0.403 45.388 45.100 -0.192 0.000 0.760 21 G HN 1.176 nan 8.290 nan 0.000 0.557 22 G N 0.592 109.371 108.800 -0.035 0.000 2.924 22 G HA2 0.352 4.318 3.960 0.010 0.000 0.273 22 G HA3 0.352 4.318 3.960 0.010 0.000 0.273 22 G C 0.855 175.773 174.900 0.031 0.000 0.734 22 G CA -0.483 44.607 45.100 -0.017 0.000 2.065 22 G HN 0.325 nan 8.290 nan 0.000 0.580 23 M N 0.171 119.811 119.600 0.067 0.000 2.568 23 M HA 0.176 4.662 4.480 0.010 0.000 0.226 23 M C 1.588 177.930 176.300 0.070 0.000 1.148 23 M CA -0.036 55.307 55.300 0.072 0.000 1.007 23 M CB -0.005 32.630 32.600 0.058 0.000 1.651 23 M HN 0.569 nan 8.290 nan 0.000 0.488 24 R N 0.115 120.646 120.500 0.052 0.000 3.922 24 R HA -0.154 4.193 4.340 0.010 0.000 0.447 24 R C 0.392 176.714 176.300 0.037 0.000 1.035 24 R CA 0.514 56.636 56.100 0.036 0.000 1.289 24 R CB -1.600 28.727 30.300 0.045 0.000 1.906 24 R HN 0.713 nan 8.270 nan 0.000 0.540 25 G N -0.886 107.955 108.800 0.068 0.000 2.434 25 G HA2 -0.126 3.841 3.960 0.010 0.000 0.671 25 G HA3 -0.126 3.841 3.960 0.010 0.000 0.671 25 G C 0.048 175.014 174.900 0.110 0.000 1.280 25 G CA -0.226 44.921 45.100 0.078 0.000 0.975 25 G HN 0.090 nan 8.290 nan 0.000 0.510 26 I N 0.364 121.005 120.570 0.118 0.000 2.546 26 I HA 0.104 4.281 4.170 0.010 0.000 0.255 26 I C 2.602 178.765 176.117 0.076 0.000 1.163 26 I CA 1.797 63.156 61.300 0.098 0.000 1.457 26 I CB -0.222 37.848 38.000 0.116 0.000 1.092 26 I HN 0.608 nan 8.210 nan 0.000 0.434 27 R N 0.420 120.955 120.500 0.057 0.000 2.096 27 R HA -0.129 4.217 4.340 0.010 0.000 0.235 27 R C 2.125 178.468 176.300 0.072 0.000 1.127 27 R CA 1.601 57.726 56.100 0.041 0.000 0.968 27 R CB -0.771 29.529 30.300 0.001 0.000 0.861 27 R HN 0.497 nan 8.270 nan 0.000 0.440 28 G N -0.327 108.518 108.800 0.074 0.000 2.403 28 G HA2 -0.156 3.811 3.960 0.010 0.000 0.216 28 G HA3 -0.156 3.811 3.960 0.010 0.000 0.216 28 G C 1.494 176.488 174.900 0.156 0.000 1.154 28 G CA 0.609 45.776 45.100 0.112 0.000 0.784 28 G HN 0.450 nan 8.290 nan 0.000 0.538 29 A N 0.975 123.861 122.820 0.109 0.000 1.929 29 A HA 0.016 4.342 4.320 0.010 0.000 0.216 29 A C 2.068 179.738 177.584 0.145 0.000 1.176 29 A CA 1.894 53.987 52.037 0.094 0.000 0.628 29 A CB -0.332 18.666 19.000 -0.005 0.000 0.816 29 A HN 0.227 nan 8.150 nan 0.000 0.444 30 D N -0.986 119.506 120.400 0.153 0.000 2.117 30 D HA -0.136 4.511 4.640 0.010 0.000 0.197 30 D C 1.537 177.985 176.300 0.246 0.000 0.987 30 D CA 1.105 55.217 54.000 0.186 0.000 0.829 30 D CB -0.375 40.514 40.800 0.148 0.000 0.961 30 D HN 0.409 nan 8.370 nan 0.000 0.460 31 F N 1.454 121.450 119.950 0.076 0.000 2.234 31 F HA -0.094 4.439 4.527 0.010 0.000 0.299 31 F C 2.300 178.210 175.800 0.182 0.000 1.087 31 F CA 1.188 59.237 58.000 0.081 0.000 1.340 31 F CB -0.132 38.878 39.000 0.017 0.000 1.031 31 F HN -0.067 nan 8.300 nan 0.000 0.500 32 Q N -1.307 118.544 119.800 0.085 0.000 2.172 32 Q HA -0.162 4.184 4.340 0.010 0.000 0.200 32 Q C 2.391 178.373 176.000 -0.030 0.000 0.964 32 Q CA 1.530 57.325 55.803 -0.014 0.000 0.855 32 Q CB -0.266 28.524 28.738 0.087 0.000 0.918 32 Q HN 0.437 nan 8.270 nan 0.000 0.444 33 c N -0.145 118.509 118.600 0.090 0.000 2.435 33 c HA -0.112 4.464 4.570 0.010 0.000 0.279 33 c C 2.311 176.342 174.090 -0.098 0.000 1.321 33 c CA 0.247 56.649 56.329 0.121 0.000 1.752 33 c CB -1.071 41.635 42.510 0.327 0.000 1.959 33 c HN 0.569 nan 8.230 nan 0.000 0.500 34 F N 1.810 121.664 119.950 -0.161 0.000 2.060 34 F HA -0.169 4.365 4.527 0.012 0.000 0.295 34 F C 2.534 178.112 175.800 -0.369 0.000 1.120 34 F CA 1.805 59.688 58.000 -0.196 0.000 1.205 34 F CB -0.743 38.176 39.000 -0.135 0.000 0.986 34 F HN 0.237 nan 8.300 nan 0.000 0.470 35 Q N 0.205 119.728 119.800 -0.461 0.000 1.985 35 Q HA -0.290 4.056 4.340 0.010 0.000 0.207 35 Q C 2.274 177.937 176.000 -0.563 0.000 0.996 35 Q CA 2.392 57.861 55.803 -0.557 0.000 0.851 35 Q CB -0.558 27.917 28.738 -0.439 0.000 0.921 35 Q HN 0.601 nan 8.270 nan 0.000 0.418 36 Q N -0.103 119.371 119.800 -0.543 0.000 2.135 36 Q HA -0.190 4.156 4.340 0.010 0.000 0.204 36 Q C 2.101 177.464 176.000 -1.061 0.000 0.981 36 Q CA 1.295 56.716 55.803 -0.637 0.000 0.856 36 Q CB -0.258 28.177 28.738 -0.504 0.000 0.902 36 Q HN 0.380 nan 8.270 nan 0.000 0.425 37 A N 2.127 124.103 122.820 -1.407 0.000 1.873 37 A HA -0.209 4.117 4.320 0.010 0.000 0.215 37 A C 2.033 179.229 177.584 -0.647 0.000 1.186 37 A CA 1.630 52.900 52.037 -1.278 0.000 0.616 37 A CB -0.483 17.924 19.000 -0.990 0.000 0.823 37 A HN 0.435 nan 8.150 nan 0.000 0.442 38 R N -0.427 119.715 120.500 -0.597 0.000 2.313 38 R HA 0.400 4.747 4.340 0.010 0.000 0.199 38 R C 1.597 177.696 176.300 -0.335 0.000 0.958 38 R CA 0.930 56.770 56.100 -0.434 0.000 1.047 38 R CB -0.364 29.630 30.300 -0.509 0.000 0.955 38 R HN 0.291 nan 8.270 nan 0.000 0.481 39 A N 1.384 123.994 122.820 -0.351 0.000 2.067 39 A HA 0.032 4.359 4.320 0.010 0.000 0.217 39 A C 1.856 179.338 177.584 -0.171 0.000 1.156 39 A CA 0.878 52.775 52.037 -0.235 0.000 0.683 39 A CB 0.114 18.979 19.000 -0.225 0.000 0.808 39 A HN 0.278 nan 8.150 nan 0.000 0.455 40 V N -4.705 115.096 119.914 -0.188 0.000 3.319 40 V HA 0.583 4.710 4.120 0.010 0.000 0.317 40 V C 1.120 177.154 176.094 -0.100 0.000 1.411 40 V CA 0.493 62.726 62.300 -0.111 0.000 1.112 40 V CB -0.696 31.091 31.823 -0.061 0.000 1.031 40 V HN 1.266 nan 8.190 nan 0.000 0.448 41 G N 0.900 109.622 108.800 -0.130 0.000 2.179 41 G HA2 -0.263 3.703 3.960 0.010 0.000 0.260 41 G HA3 -0.263 3.703 3.960 0.010 0.000 0.260 41 G C 0.034 174.875 174.900 -0.099 0.000 0.977 41 G CA 0.383 45.422 45.100 -0.101 0.000 0.641 41 G HN 0.583 nan 8.290 nan 0.000 0.533 42 L N 0.881 122.025 121.223 -0.132 0.000 2.500 42 L HA 0.426 4.772 4.340 0.010 0.000 0.272 42 L C 1.891 178.736 176.870 -0.042 0.000 1.149 42 L CA 0.238 55.019 54.840 -0.098 0.000 0.897 42 L CB 1.027 43.014 42.059 -0.120 0.000 1.178 42 L HN 0.282 nan 8.230 nan 0.000 0.473 43 A N 3.626 126.433 122.820 -0.022 0.000 2.239 43 A HA 0.146 4.472 4.320 0.010 0.000 0.209 43 A C 1.168 178.755 177.584 0.006 0.000 1.171 43 A CA 0.671 52.696 52.037 -0.019 0.000 0.768 43 A CB -0.492 18.486 19.000 -0.036 0.000 0.790 43 A HN 0.776 nan 8.150 nan 0.000 0.478 44 G N -0.926 107.924 108.800 0.084 0.000 2.563 44 G HA2 0.432 4.398 3.960 0.010 0.000 0.283 44 G HA3 0.432 4.398 3.960 0.010 0.000 0.283 44 G C -0.135 174.789 174.900 0.039 0.000 1.309 44 G CA 0.215 45.322 45.100 0.011 0.000 1.022 44 G HN 0.292 nan 8.290 nan 0.000 0.501 45 T N -0.212 114.260 114.554 -0.137 0.000 2.832 45 T HA 0.485 4.841 4.350 0.010 0.000 0.313 45 T C -0.866 173.705 174.700 -0.216 0.000 1.035 45 T CA -0.261 61.804 62.100 -0.057 0.000 0.950 45 T CB 0.321 69.150 68.868 -0.065 0.000 0.984 45 T HN 0.193 nan 8.240 nan 0.000 0.486 46 F N 2.446 122.464 119.950 0.115 0.000 2.420 46 F HA 0.568 5.101 4.527 0.011 0.000 0.342 46 F C 1.065 176.965 175.800 0.167 0.000 1.113 46 F CA -0.916 57.177 58.000 0.156 0.000 1.059 46 F CB 1.457 40.576 39.000 0.198 0.000 1.128 46 F HN 0.269 nan 8.300 nan 0.000 0.475 47 R N 1.570 122.243 120.500 0.287 0.000 2.807 47 R HA 0.737 5.083 4.340 0.010 0.000 0.276 47 R C -0.839 175.637 176.300 0.293 0.000 0.979 47 R CA -1.378 54.864 56.100 0.238 0.000 0.928 47 R CB 1.915 32.305 30.300 0.150 0.000 1.191 47 R HN 0.701 nan 8.270 nan 0.000 0.471 48 A N 2.406 125.370 122.820 0.241 0.000 2.492 48 A HA 0.039 4.365 4.320 0.010 0.000 0.254 48 A C -0.323 177.426 177.584 0.275 0.000 1.091 48 A CA 0.072 52.248 52.037 0.232 0.000 0.768 48 A CB -0.308 18.760 19.000 0.114 0.000 1.028 48 A HN 0.697 nan 8.150 nan 0.000 0.498 49 F N 4.673 124.731 119.950 0.180 0.000 2.651 49 F HA 0.530 5.067 4.527 0.015 0.000 0.347 49 F C -0.484 175.428 175.800 0.186 0.000 1.284 49 F CA 0.076 58.215 58.000 0.232 0.000 1.175 49 F CB -0.546 38.612 39.000 0.264 0.000 1.542 49 F HN 0.420 nan 8.300 nan 0.000 0.661 50 L N 2.194 123.440 121.223 0.039 0.000 2.568 50 L HA 0.341 4.687 4.340 0.010 0.000 0.257 50 L C -0.589 176.362 176.870 0.137 0.000 1.024 50 L CA -0.992 53.867 54.840 0.032 0.000 0.854 50 L CB 2.266 44.212 42.059 -0.188 0.000 1.460 50 L HN 0.048 nan 8.230 nan 0.000 0.409 51 S N 0.238 116.133 115.700 0.324 0.000 2.462 51 S HA 0.722 5.198 4.470 0.010 0.000 0.294 51 S C -0.445 174.468 174.600 0.520 0.000 1.144 51 S CA -0.420 57.983 58.200 0.339 0.000 1.088 51 S CB 1.095 64.486 63.200 0.319 0.000 1.009 51 S HN 0.648 nan 8.310 nan 0.000 0.484 52 S N 3.947 119.853 115.700 0.343 0.000 2.806 52 S HA 0.512 4.988 4.470 0.010 0.000 0.315 52 S C 1.085 175.796 174.600 0.184 0.000 1.127 52 S CA -0.927 57.386 58.200 0.189 0.000 0.918 52 S CB 0.899 64.197 63.200 0.163 0.000 1.240 52 S HN 0.728 nan 8.310 nan 0.000 0.552 53 R N -0.405 120.087 120.500 -0.013 0.000 2.113 53 R HA -0.061 4.285 4.340 0.010 0.000 0.244 53 R C 1.040 177.419 176.300 0.131 0.000 1.142 53 R CA 1.992 58.157 56.100 0.110 0.000 0.953 53 R CB -0.696 29.593 30.300 -0.017 0.000 0.860 53 R HN 0.765 nan 8.270 nan 0.000 0.438 54 L N 0.331 121.605 121.223 0.086 0.000 2.769 54 L HA 0.189 4.535 4.340 0.010 0.000 0.240 54 L C -0.066 176.849 176.870 0.075 0.000 1.163 54 L CA -0.355 54.527 54.840 0.070 0.000 0.962 54 L CB 0.493 42.579 42.059 0.045 0.000 1.258 54 L HN 0.283 nan 8.230 nan 0.000 0.513 55 Q N -1.958 117.903 119.800 0.101 0.000 2.462 55 Q HA 0.462 4.809 4.340 0.010 0.000 0.285 55 Q C -1.799 174.264 176.000 0.106 0.000 1.035 55 Q CA -1.005 54.853 55.803 0.092 0.000 0.799 55 Q CB 2.062 30.851 28.738 0.085 0.000 1.452 55 Q HN -0.159 nan 8.270 nan 0.000 0.404 56 D N 1.300 121.746 120.400 0.078 0.000 2.217 56 D HA 0.179 4.826 4.640 0.010 0.000 0.248 56 D C 0.490 176.806 176.300 0.026 0.000 1.008 56 D CA -0.689 53.342 54.000 0.051 0.000 0.914 56 D CB 1.643 42.461 40.800 0.030 0.000 1.182 56 D HN 0.526 nan 8.370 nan 0.000 0.451 57 L N 1.815 123.006 121.223 -0.053 0.000 2.079 57 L HA -0.185 4.161 4.340 0.010 0.000 0.210 57 L C 1.769 178.543 176.870 -0.161 0.000 1.081 57 L CA 1.746 56.499 54.840 -0.144 0.000 0.752 57 L CB -0.816 41.049 42.059 -0.324 0.000 0.896 57 L HN 0.542 nan 8.230 nan 0.000 0.433 58 Y N 0.143 120.149 120.300 -0.491 0.000 2.128 58 Y HA -0.247 4.306 4.550 0.005 0.000 0.284 58 Y C 2.377 178.397 175.900 0.200 0.000 1.154 58 Y CA 1.962 59.830 58.100 -0.386 0.000 1.149 58 Y CB -0.377 37.836 38.460 -0.411 0.000 0.976 58 Y HN 0.242 nan 8.280 nan 0.000 0.505 59 S N 0.476 116.249 115.700 0.122 0.000 2.786 59 S HA 0.006 4.482 4.470 0.010 0.000 0.223 59 S C 1.509 176.115 174.600 0.010 0.000 0.956 59 S CA 0.228 58.465 58.200 0.062 0.000 0.961 59 S CB -0.345 62.907 63.200 0.087 0.000 0.784 59 S HN 0.318 nan 8.310 nan 0.000 0.519 60 I N 0.692 121.281 120.570 0.032 0.000 2.400 60 I HA 0.065 4.242 4.170 0.010 0.000 0.248 60 I C 0.984 176.974 176.117 -0.212 0.000 1.109 60 I CA 0.449 61.736 61.300 -0.022 0.000 1.425 60 I CB -0.975 37.089 38.000 0.107 0.000 1.094 60 I HN 0.092 nan 8.210 nan 0.000 0.425 61 V N 3.740 123.357 119.914 -0.496 0.000 2.530 61 V HA 0.128 4.255 4.120 0.010 0.000 0.282 61 V C 0.805 176.654 176.094 -0.409 0.000 1.048 61 V CA -0.697 61.194 62.300 -0.682 0.000 0.997 61 V CB 0.854 31.798 31.823 -1.464 0.000 0.987 61 V HN 0.445 nan 8.190 nan 0.000 0.477 62 R N 4.563 124.901 120.500 -0.270 0.000 2.491 62 R HA 0.266 4.613 4.340 0.010 0.000 0.283 62 R C 1.286 177.500 176.300 -0.143 0.000 1.072 62 R CA -0.241 55.764 56.100 -0.158 0.000 1.048 62 R CB 0.601 30.840 30.300 -0.103 0.000 0.983 62 R HN 0.667 nan 8.270 nan 0.000 0.450 63 R N 2.783 123.234 120.500 -0.082 0.000 2.189 63 R HA -0.335 4.011 4.340 0.010 0.000 0.252 63 R C 1.874 178.161 176.300 -0.022 0.000 1.134 63 R CA 2.717 58.797 56.100 -0.032 0.000 0.954 63 R CB -0.736 29.569 30.300 0.009 0.000 0.890 63 R HN 0.904 nan 8.270 nan 0.000 0.443 64 A N 0.196 123.004 122.820 -0.021 0.000 2.084 64 A HA -0.161 4.165 4.320 0.010 0.000 0.221 64 A C 1.024 178.600 177.584 -0.012 0.000 1.161 64 A CA 1.902 53.936 52.037 -0.005 0.000 0.653 64 A CB -0.111 18.890 19.000 0.002 0.000 0.802 64 A HN 0.451 nan 8.150 nan 0.000 0.457 65 D N -1.726 118.643 120.400 -0.052 0.000 2.462 65 D HA 0.143 4.790 4.640 0.010 0.000 0.221 65 D C 1.427 177.673 176.300 -0.090 0.000 1.173 65 D CA -0.003 53.956 54.000 -0.068 0.000 0.831 65 D CB 0.165 40.905 40.800 -0.101 0.000 1.001 65 D HN 0.466 nan 8.370 nan 0.000 0.499 66 R N 0.286 120.757 120.500 -0.048 0.000 2.206 66 R HA 0.216 4.562 4.340 0.010 0.000 0.198 66 R C 1.851 178.249 176.300 0.164 0.000 0.986 66 R CA 0.457 56.581 56.100 0.041 0.000 1.029 66 R CB 0.373 30.713 30.300 0.067 0.000 0.966 66 R HN -0.012 nan 8.270 nan 0.000 0.487 67 A N 0.224 123.110 122.820 0.109 0.000 2.095 67 A HA 0.305 4.632 4.320 0.010 0.000 0.212 67 A C 1.734 179.370 177.584 0.086 0.000 1.162 67 A CA 1.063 53.169 52.037 0.115 0.000 0.753 67 A CB 0.240 19.293 19.000 0.088 0.000 0.840 67 A HN 0.301 nan 8.150 nan 0.000 0.468 68 A N -1.148 121.707 122.820 0.058 0.000 1.921 68 A HA 0.435 4.761 4.320 0.010 0.000 0.202 68 A C 0.567 178.157 177.584 0.010 0.000 1.721 68 A CA 0.404 52.461 52.037 0.033 0.000 1.025 68 A CB -0.294 18.715 19.000 0.015 0.000 1.060 68 A HN 0.323 nan 8.150 nan 0.000 0.535 69 V N 3.775 123.679 119.914 -0.017 0.000 2.539 69 V HA 0.062 4.189 4.120 0.010 0.000 0.294 69 V C -2.303 173.769 176.094 -0.037 0.000 0.994 69 V CA -0.398 61.859 62.300 -0.071 0.000 1.169 69 V CB -0.625 31.147 31.823 -0.085 0.000 0.898 69 V HN 0.347 nan 8.190 nan 0.000 0.471 70 P HA 0.169 nan 4.420 nan 0.000 0.268 70 P C -0.431 176.843 177.300 -0.044 0.000 1.205 70 P CA -0.159 62.919 63.100 -0.036 0.000 0.771 70 P CB 0.477 32.129 31.700 -0.079 0.000 0.858 71 I N 3.841 124.439 120.570 0.046 0.000 2.291 71 I HA 0.172 4.348 4.170 0.010 0.000 0.292 71 I C 0.794 176.901 176.117 -0.016 0.000 1.064 71 I CA -0.634 60.712 61.300 0.076 0.000 1.269 71 I CB 0.248 38.421 38.000 0.287 0.000 1.418 71 I HN 0.128 nan 8.210 nan 0.000 0.485 72 V N 4.288 124.122 119.914 -0.133 0.000 3.103 72 V HA 0.712 4.838 4.120 0.010 0.000 0.318 72 V C -0.056 175.981 176.094 -0.094 0.000 1.114 72 V CA -0.909 61.294 62.300 -0.161 0.000 1.020 72 V CB 1.948 33.615 31.823 -0.259 0.000 1.085 72 V HN 0.760 nan 8.190 nan 0.000 0.446 73 N N 0.859 119.559 118.700 -0.001 0.000 2.476 73 N HA 0.245 4.992 4.740 0.010 0.000 0.287 73 N C 0.583 176.284 175.510 0.318 0.000 1.262 73 N CA -0.463 52.656 53.050 0.114 0.000 0.980 73 N CB 0.457 38.991 38.487 0.078 0.000 1.163 73 N HN 0.771 nan 8.380 nan 0.000 0.592 74 L N -1.179 120.237 121.223 0.323 0.000 2.349 74 L HA 0.004 4.350 4.340 0.010 0.000 0.220 74 L C 1.102 178.207 176.870 0.393 0.000 1.130 74 L CA 1.673 56.710 54.840 0.330 0.000 0.791 74 L CB -0.312 41.839 42.059 0.154 0.000 0.918 74 L HN 0.443 nan 8.230 nan 0.000 0.444 75 K N -0.553 120.039 120.400 0.320 0.000 2.358 75 K HA 0.121 4.447 4.320 0.010 0.000 0.197 75 K C 0.105 176.818 176.600 0.189 0.000 1.025 75 K CA 0.472 56.867 56.287 0.179 0.000 1.104 75 K CB 0.071 32.667 32.500 0.160 0.000 0.855 75 K HN 0.297 nan 8.250 nan 0.000 0.531 76 D N 0.330 120.901 120.400 0.286 0.000 2.876 76 D HA -0.153 4.494 4.640 0.010 0.000 0.196 76 D C -0.397 175.943 176.300 0.067 0.000 1.014 76 D CA 0.749 54.875 54.000 0.210 0.000 1.012 76 D CB -0.899 40.046 40.800 0.241 0.000 1.080 76 D HN 0.385 nan 8.370 nan 0.000 0.438 77 E N 0.255 120.493 120.200 0.063 0.000 2.383 77 E HA 0.282 4.639 4.350 0.010 0.000 0.264 77 E C 0.397 176.963 176.600 -0.056 0.000 1.050 77 E CA -0.615 55.787 56.400 0.004 0.000 0.896 77 E CB 0.985 30.695 29.700 0.016 0.000 0.982 77 E HN 0.066 nan 8.360 nan 0.000 0.424 78 L N 3.773 124.946 121.223 -0.083 0.000 2.410 78 L HA 0.027 4.374 4.340 0.010 0.000 0.273 78 L C 0.055 176.802 176.870 -0.205 0.000 1.152 78 L CA 0.742 55.509 54.840 -0.123 0.000 0.855 78 L CB 0.303 42.300 42.059 -0.104 0.000 1.129 78 L HN 0.658 nan 8.230 nan 0.000 0.463 79 L N 3.774 124.839 121.223 -0.264 0.000 2.590 79 L HA 0.332 4.679 4.340 0.010 0.000 0.181 79 L C -0.449 175.880 176.870 -0.902 0.000 1.134 79 L CA 0.047 54.544 54.840 -0.572 0.000 0.850 79 L CB 0.151 41.954 42.059 -0.426 0.000 1.172 79 L HN 0.391 nan 8.230 nan 0.000 0.498 80 F N -0.352 119.562 119.950 -0.059 0.000 2.565 80 F HA 0.377 4.912 4.527 0.013 0.000 0.313 80 F C -1.664 174.122 175.800 -0.023 0.000 1.091 80 F CA -1.990 55.983 58.000 -0.045 0.000 0.915 80 F CB 0.782 39.754 39.000 -0.046 0.000 1.208 80 F HN -0.232 nan 8.300 nan 0.000 0.453 81 P HA -0.098 nan 4.420 nan 0.000 0.216 81 P C -0.090 177.272 177.300 0.104 0.000 1.150 81 P CA 1.340 64.491 63.100 0.085 0.000 0.837 81 P CB 0.391 32.133 31.700 0.071 0.000 0.786 82 S N -4.081 111.716 115.700 0.162 0.000 2.636 82 S HA 0.152 4.628 4.470 0.010 0.000 0.268 82 S C 0.224 174.989 174.600 0.275 0.000 1.159 82 S CA -0.960 57.353 58.200 0.187 0.000 0.815 82 S CB 0.134 63.426 63.200 0.154 0.000 1.130 82 S HN 0.159 nan 8.310 nan 0.000 0.471 83 W N 1.137 122.481 121.300 0.075 0.000 2.381 83 W HA -0.051 4.611 4.660 0.004 0.000 0.301 83 W C 1.402 178.057 176.519 0.227 0.000 1.205 83 W CA 1.992 59.410 57.345 0.123 0.000 1.285 83 W CB -0.178 29.336 29.460 0.090 0.000 1.133 83 W HN 0.963 nan 8.180 nan 0.000 0.521 84 E N 0.333 120.781 120.200 0.414 0.000 2.077 84 E HA -0.187 4.169 4.350 0.010 0.000 0.193 84 E C 2.409 179.104 176.600 0.158 0.000 0.989 84 E CA 1.427 58.030 56.400 0.339 0.000 0.800 84 E CB -0.371 29.496 29.700 0.279 0.000 0.746 84 E HN 0.226 nan 8.360 nan 0.000 0.452 85 A N 1.240 124.124 122.820 0.107 0.000 1.908 85 A HA -0.192 4.134 4.320 0.010 0.000 0.218 85 A C 2.159 179.686 177.584 -0.095 0.000 1.181 85 A CA 1.013 53.072 52.037 0.038 0.000 0.627 85 A CB -0.696 18.353 19.000 0.081 0.000 0.818 85 A HN 0.255 nan 8.150 nan 0.000 0.445 86 L N -1.719 119.347 121.223 -0.260 0.000 1.989 86 L HA -0.135 4.211 4.340 0.010 0.000 0.211 86 L C 1.074 177.472 176.870 -0.787 0.000 1.071 86 L CA 1.489 55.867 54.840 -0.769 0.000 0.749 86 L CB -0.240 41.129 42.059 -1.150 0.000 0.890 86 L HN 0.423 nan 8.230 nan 0.000 0.431 87 F N -0.579 119.185 119.950 -0.310 0.000 2.949 87 F HA 0.074 4.613 4.527 0.019 0.000 0.291 87 F C 1.834 177.537 175.800 -0.160 0.000 1.214 87 F CA 0.102 57.953 58.000 -0.248 0.000 1.381 87 F CB -0.399 38.474 39.000 -0.211 0.000 1.066 87 F HN 0.080 nan 8.300 nan 0.000 0.520 88 S N -1.529 114.149 115.700 -0.037 0.000 2.517 88 S HA 0.404 4.880 4.470 0.010 0.000 0.214 88 S C 1.701 176.277 174.600 -0.040 0.000 0.991 88 S CA 0.456 58.642 58.200 -0.023 0.000 0.906 88 S CB 0.411 63.603 63.200 -0.014 0.000 0.789 88 S HN 0.549 nan 8.310 nan 0.000 0.513 89 G N 0.429 109.194 108.800 -0.058 0.000 2.205 89 G HA2 -0.188 3.779 3.960 0.010 0.000 0.180 89 G HA3 -0.188 3.779 3.960 0.010 0.000 0.180 89 G C 0.671 175.540 174.900 -0.052 0.000 1.004 89 G CA 0.120 45.190 45.100 -0.050 0.000 0.670 89 G HN 0.461 nan 8.290 nan 0.000 0.496 90 S N 0.534 116.196 115.700 -0.064 0.000 2.631 90 S HA 0.292 4.768 4.470 0.010 0.000 0.217 90 S C 1.124 175.689 174.600 -0.059 0.000 0.958 90 S CA 0.799 58.971 58.200 -0.047 0.000 0.920 90 S CB -0.211 62.969 63.200 -0.032 0.000 0.776 90 S HN 0.631 nan 8.310 nan 0.000 0.517 91 E N -0.079 120.063 120.200 -0.097 0.000 2.637 91 E HA -0.183 4.173 4.350 0.010 0.000 0.265 91 E C 0.438 176.966 176.600 -0.121 0.000 1.073 91 E CA 0.169 56.502 56.400 -0.111 0.000 0.778 91 E CB -2.062 27.608 29.700 -0.049 0.000 1.362 91 E HN 0.644 nan 8.360 nan 0.000 0.413 92 G N 0.642 109.340 108.800 -0.169 0.000 2.363 92 G HA2 -0.244 3.722 3.960 0.010 0.000 0.286 92 G HA3 -0.244 3.722 3.960 0.010 0.000 0.286 92 G C -2.231 172.770 174.900 0.169 0.000 0.975 92 G CA -0.160 44.885 45.100 -0.091 0.000 1.309 92 G HN 0.197 nan 8.290 nan 0.000 0.491 93 P HA 0.185 nan 4.420 nan 0.000 0.265 93 P C 0.794 178.132 177.300 0.063 0.000 1.222 93 P CA 0.017 63.160 63.100 0.072 0.000 0.767 93 P CB 0.636 32.355 31.700 0.032 0.000 0.801 94 L N 3.664 124.890 121.223 0.005 0.000 2.477 94 L HA 0.114 4.460 4.340 0.010 0.000 0.272 94 L C 1.427 178.224 176.870 -0.121 0.000 1.157 94 L CA -0.007 54.768 54.840 -0.108 0.000 0.889 94 L CB 0.007 42.005 42.059 -0.101 0.000 1.158 94 L HN 0.392 nan 8.230 nan 0.000 0.473 95 K N 5.817 126.112 120.400 -0.175 0.000 2.187 95 K HA 0.200 4.526 4.320 0.010 0.000 0.247 95 K C -2.116 174.415 176.600 -0.115 0.000 1.019 95 K CA -1.270 54.938 56.287 -0.132 0.000 0.893 95 K CB 0.480 32.890 32.500 -0.150 0.000 1.025 95 K HN 0.239 nan 8.250 nan 0.000 0.500 96 P HA 0.051 nan 4.420 nan 0.000 0.261 96 P C -0.115 177.134 177.300 -0.085 0.000 1.203 96 P CA 0.531 63.585 63.100 -0.076 0.000 0.767 96 P CB 0.206 31.872 31.700 -0.058 0.000 0.785 97 G N 2.450 111.196 108.800 -0.089 0.000 2.198 97 G HA2 -0.117 3.849 3.960 0.010 0.000 0.260 97 G HA3 -0.117 3.849 3.960 0.010 0.000 0.260 97 G C 0.393 175.221 174.900 -0.120 0.000 1.025 97 G CA -0.034 45.010 45.100 -0.093 0.000 0.769 97 G HN 0.869 nan 8.290 nan 0.000 0.507 98 A N 0.152 122.881 122.820 -0.152 0.000 2.354 98 A HA 0.795 5.121 4.320 0.010 0.000 0.269 98 A C 0.792 178.237 177.584 -0.232 0.000 1.109 98 A CA 0.375 52.296 52.037 -0.193 0.000 0.800 98 A CB 0.432 19.287 19.000 -0.243 0.000 1.045 98 A HN 1.258 nan 8.150 nan 0.000 0.489 99 R N 1.573 121.901 120.500 -0.288 0.000 2.744 99 R HA 0.706 5.052 4.340 0.010 0.000 0.279 99 R C -1.939 174.038 176.300 -0.540 0.000 0.977 99 R CA -0.643 55.198 56.100 -0.432 0.000 0.906 99 R CB 0.961 30.936 30.300 -0.541 0.000 1.197 99 R HN 0.402 nan 8.270 nan 0.000 0.463 100 I N 2.017 122.255 120.570 -0.553 0.000 2.437 100 I HA 0.420 4.596 4.170 0.010 0.000 0.298 100 I C -0.721 175.018 176.117 -0.629 0.000 0.984 100 I CA -0.579 60.440 61.300 -0.468 0.000 1.214 100 I CB 1.146 38.939 38.000 -0.345 0.000 1.365 100 I HN 0.425 nan 8.210 nan 0.000 0.469 101 F N 2.732 122.550 119.950 -0.222 0.000 2.532 101 F HA 0.506 5.039 4.527 0.010 0.000 0.321 101 F C 0.528 176.151 175.800 -0.294 0.000 1.089 101 F CA -0.761 57.105 58.000 -0.224 0.000 0.926 101 F CB 1.922 40.846 39.000 -0.128 0.000 1.168 101 F HN 0.457 nan 8.300 nan 0.000 0.459 102 S N 1.149 116.822 115.700 -0.045 0.000 2.624 102 S HA 0.264 4.740 4.470 0.010 0.000 0.263 102 S C 0.926 175.480 174.600 -0.077 0.000 1.287 102 S CA -0.474 57.669 58.200 -0.094 0.000 0.990 102 S CB 0.414 63.707 63.200 0.156 0.000 0.950 102 S HN 0.436 nan 8.310 nan 0.000 0.561 103 F N 1.768 121.717 119.950 -0.000 0.000 2.154 103 F HA -0.092 4.440 4.527 0.009 0.000 0.301 103 F C 2.104 177.873 175.800 -0.051 0.000 1.087 103 F CA 1.838 59.794 58.000 -0.073 0.000 1.274 103 F CB -0.676 38.245 39.000 -0.133 0.000 1.009 103 F HN 0.711 nan 8.300 nan 0.000 0.485 104 D N -1.137 119.361 120.400 0.163 0.000 2.324 104 D HA 0.147 4.793 4.640 0.010 0.000 0.235 104 D C 1.711 178.030 176.300 0.033 0.000 1.095 104 D CA 0.755 54.803 54.000 0.079 0.000 0.871 104 D CB -0.496 40.344 40.800 0.067 0.000 0.906 104 D HN 0.325 nan 8.370 nan 0.000 0.522 105 G N 0.091 108.901 108.800 0.018 0.000 2.143 105 G HA2 -0.304 3.662 3.960 0.010 0.000 0.249 105 G HA3 -0.304 3.662 3.960 0.010 0.000 0.249 105 G C 0.027 174.942 174.900 0.025 0.000 0.981 105 G CA 0.004 45.058 45.100 -0.076 0.000 0.665 105 G HN 0.459 nan 8.290 nan 0.000 0.528 106 K N 0.578 121.065 120.400 0.145 0.000 2.174 106 K HA 0.329 4.656 4.320 0.010 0.000 0.275 106 K C -0.518 176.263 176.600 0.301 0.000 1.015 106 K CA -0.650 55.756 56.287 0.197 0.000 0.933 106 K CB 0.985 33.557 32.500 0.120 0.000 1.025 106 K HN 0.109 nan 8.250 nan 0.000 0.463 107 D N 3.275 123.867 120.400 0.320 0.000 2.374 107 D HA 0.008 4.655 4.640 0.010 0.000 0.240 107 D C 1.026 177.256 176.300 -0.116 0.000 1.229 107 D CA -0.081 53.927 54.000 0.014 0.000 0.895 107 D CB 0.864 41.685 40.800 0.036 0.000 1.046 107 D HN 0.194 nan 8.370 nan 0.000 0.498 108 V N 4.723 124.366 119.914 -0.452 0.000 2.313 108 V HA -0.250 3.876 4.120 0.010 0.000 0.253 108 V C 2.265 178.144 176.094 -0.358 0.000 1.070 108 V CA 1.167 62.973 62.300 -0.823 0.000 1.057 108 V CB -0.376 30.808 31.823 -1.064 0.000 0.653 108 V HN 0.647 nan 8.190 nan 0.000 0.450 109 L N 0.643 121.708 121.223 -0.263 0.000 2.478 109 L HA 0.030 4.377 4.340 0.010 0.000 0.223 109 L C 1.823 178.668 176.870 -0.042 0.000 1.140 109 L CA 1.385 56.137 54.840 -0.146 0.000 0.842 109 L CB -0.297 41.654 42.059 -0.180 0.000 0.953 109 L HN 0.555 nan 8.230 nan 0.000 0.452 110 R N -1.855 118.652 120.500 0.010 0.000 2.615 110 R HA 0.211 4.557 4.340 0.010 0.000 0.448 110 R C -0.172 176.211 176.300 0.139 0.000 1.009 110 R CA -0.422 55.712 56.100 0.057 0.000 1.111 110 R CB -0.042 30.269 30.300 0.018 0.000 1.461 110 R HN 0.065 nan 8.270 nan 0.000 0.587 111 H N 1.978 121.143 119.070 0.157 0.000 2.689 111 H HA 0.262 4.824 4.556 0.011 0.000 0.346 111 H C -2.035 173.452 175.328 0.264 0.000 1.037 111 H CA -2.096 54.088 56.048 0.228 0.000 1.234 111 H CB 2.596 32.563 29.762 0.342 0.000 1.572 111 H HN -0.128 nan 8.280 nan 0.000 0.524 112 P HA -0.134 nan 4.420 nan 0.000 0.225 112 P C 1.052 178.433 177.300 0.135 0.000 1.141 112 P CA 0.923 64.049 63.100 0.044 0.000 0.774 112 P CB 0.067 31.709 31.700 -0.096 0.000 0.760 113 T N -2.032 112.712 114.554 0.316 0.000 2.962 113 T HA -0.080 4.277 4.350 0.010 0.000 0.270 113 T C 0.479 174.942 174.700 -0.395 0.000 1.088 113 T CA 0.792 62.801 62.100 -0.151 0.000 1.127 113 T CB -0.198 68.316 68.868 -0.590 0.000 0.883 113 T HN 0.258 nan 8.240 nan 0.000 0.493 114 W N 1.539 122.923 121.300 0.141 0.000 2.406 114 W HA 0.301 4.967 4.660 0.009 0.000 0.308 114 W C -2.506 174.058 176.519 0.074 0.000 0.965 114 W CA -2.427 54.975 57.345 0.094 0.000 1.589 114 W CB 0.779 30.278 29.460 0.066 0.000 1.417 114 W HN 0.168 nan 8.180 nan 0.000 0.415 115 P HA -0.143 nan 4.420 nan 0.000 0.215 115 P C 0.450 177.833 177.300 0.139 0.000 1.157 115 P CA 1.766 64.946 63.100 0.133 0.000 0.863 115 P CB 0.396 32.157 31.700 0.101 0.000 0.787 116 Q N 0.613 120.518 119.800 0.175 0.000 2.331 116 Q HA 0.144 4.490 4.340 0.010 0.000 0.257 116 Q C -0.023 176.014 176.000 0.062 0.000 0.957 116 Q CA -0.192 55.694 55.803 0.139 0.000 0.923 116 Q CB 0.981 29.896 28.738 0.295 0.000 1.212 116 Q HN 0.095 nan 8.270 nan 0.000 0.443 117 K N 1.930 122.300 120.400 -0.050 0.000 3.006 117 K HA 0.269 4.595 4.320 0.010 0.000 0.262 117 K C -0.293 176.142 176.600 -0.275 0.000 1.289 117 K CA -0.088 56.131 56.287 -0.113 0.000 1.245 117 K CB -0.023 32.429 32.500 -0.080 0.000 1.614 117 K HN 0.319 nan 8.250 nan 0.000 0.322 118 S N -0.322 115.078 115.700 -0.500 0.000 2.638 118 S HA 0.591 5.067 4.470 0.010 0.000 0.302 118 S C -0.443 173.845 174.600 -0.521 0.000 1.096 118 S CA -0.756 57.002 58.200 -0.736 0.000 0.953 118 S CB 2.369 64.598 63.200 -1.618 0.000 1.107 118 S HN 0.031 nan 8.310 nan 0.000 0.503 119 V N 1.295 121.018 119.914 -0.319 0.000 2.540 119 V HA 0.387 4.513 4.120 0.010 0.000 0.302 119 V C -1.243 174.901 176.094 0.084 0.000 1.035 119 V CA -0.716 61.560 62.300 -0.040 0.000 0.873 119 V CB 1.460 33.348 31.823 0.107 0.000 0.992 119 V HN 0.914 nan 8.190 nan 0.000 0.428 120 W N 4.241 125.654 121.300 0.187 0.000 2.311 120 W HA 0.416 5.084 4.660 0.013 0.000 0.310 120 W C 0.974 177.585 176.519 0.153 0.000 1.274 120 W CA -0.112 57.327 57.345 0.157 0.000 1.215 120 W CB 0.764 30.238 29.460 0.024 0.000 1.227 120 W HN 0.952 nan 8.180 nan 0.000 0.523 121 H N -0.404 118.976 119.070 0.516 0.000 3.436 121 H HA 0.219 4.780 4.556 0.009 0.000 0.244 121 H C 1.638 177.213 175.328 0.412 0.000 1.009 121 H CA -0.111 56.129 56.048 0.320 0.000 1.129 121 H CB -0.163 29.727 29.762 0.213 0.000 1.473 121 H HN 0.534 nan 8.280 nan 0.000 0.510 122 G N 0.827 110.007 108.800 0.634 0.000 2.296 122 G HA2 -0.285 3.682 3.960 0.010 0.000 0.282 122 G HA3 -0.285 3.682 3.960 0.010 0.000 0.282 122 G C -0.158 175.002 174.900 0.433 0.000 1.014 122 G CA 0.907 46.362 45.100 0.592 0.000 0.812 122 G HN 0.688 nan 8.290 nan 0.000 0.508 123 S N -0.339 115.681 115.700 0.534 0.000 2.634 123 S HA 0.639 5.116 4.470 0.010 0.000 0.296 123 S C -0.219 174.519 174.600 0.229 0.000 1.104 123 S CA -0.337 58.032 58.200 0.283 0.000 0.920 123 S CB 2.101 65.387 63.200 0.144 0.000 1.111 123 S HN 0.561 nan 8.310 nan 0.000 0.493 124 D N 0.540 120.994 120.400 0.092 0.000 2.451 124 D HA 0.263 4.909 4.640 0.010 0.000 0.259 124 D C -1.901 174.409 176.300 0.017 0.000 1.201 124 D CA -1.714 52.321 54.000 0.059 0.000 1.028 124 D CB -0.295 40.516 40.800 0.018 0.000 1.095 124 D HN 0.186 nan 8.370 nan 0.000 0.539 125 P HA -0.104 nan 4.420 nan 0.000 0.228 125 P C -0.168 177.140 177.300 0.014 0.000 1.151 125 P CA 0.908 63.992 63.100 -0.026 0.000 0.770 125 P CB -0.023 31.660 31.700 -0.029 0.000 0.786 126 N N -0.688 118.024 118.700 0.019 0.000 2.238 126 N HA 0.281 5.027 4.740 0.010 0.000 0.222 126 N C 0.886 176.365 175.510 -0.052 0.000 1.133 126 N CA 0.510 53.562 53.050 0.003 0.000 0.854 126 N CB -0.083 38.348 38.487 -0.092 0.000 1.041 126 N HN 0.021 nan 8.380 nan 0.000 0.510 127 G N 1.003 109.818 108.800 0.026 0.000 2.221 127 G HA2 -0.336 3.630 3.960 0.010 0.000 0.265 127 G HA3 -0.336 3.630 3.960 0.010 0.000 0.265 127 G C -0.111 174.662 174.900 -0.212 0.000 1.041 127 G CA -0.069 44.849 45.100 -0.303 0.000 0.807 127 G HN 0.300 nan 8.290 nan 0.000 0.502 128 R N -0.361 120.082 120.500 -0.095 0.000 2.532 128 R HA 0.502 4.848 4.340 0.010 0.000 0.295 128 R C 0.994 177.292 176.300 -0.002 0.000 0.968 128 R CA -0.887 55.180 56.100 -0.055 0.000 0.916 128 R CB 0.998 31.261 30.300 -0.062 0.000 1.124 128 R HN 0.545 nan 8.270 nan 0.000 0.463 129 R N 1.939 122.452 120.500 0.020 0.000 2.590 129 R HA 0.154 4.501 4.340 0.010 0.000 0.274 129 R C -0.706 175.553 176.300 -0.068 0.000 1.061 129 R CA 0.027 56.156 56.100 0.048 0.000 1.081 129 R CB 0.315 30.680 30.300 0.108 0.000 0.984 129 R HN 0.430 nan 8.270 nan 0.000 0.448 130 L N 3.811 124.939 121.223 -0.159 0.000 2.366 130 L HA 0.232 4.578 4.340 0.010 0.000 0.266 130 L C 1.032 177.459 176.870 -0.737 0.000 1.010 130 L CA -0.651 54.021 54.840 -0.280 0.000 0.879 130 L CB 1.847 43.831 42.059 -0.125 0.000 1.228 130 L HN 1.053 nan 8.230 nan 0.000 0.439 131 T N -2.987 111.107 114.554 -0.767 0.000 3.051 131 T HA -0.065 4.291 4.350 0.010 0.000 0.269 131 T C 1.091 175.410 174.700 -0.635 0.000 1.127 131 T CA 0.766 62.212 62.100 -1.089 0.000 1.107 131 T CB 0.050 68.669 68.868 -0.415 0.000 0.898 131 T HN 0.406 nan 8.240 nan 0.000 0.517 132 E N 0.736 120.701 120.200 -0.392 0.000 2.479 132 E HA 0.194 4.550 4.350 0.010 0.000 0.193 132 E C 0.592 177.098 176.600 -0.157 0.000 1.049 132 E CA 0.085 56.367 56.400 -0.198 0.000 0.870 132 E CB 0.567 30.194 29.700 -0.122 0.000 0.944 132 E HN 0.451 nan 8.360 nan 0.000 0.492 133 S N 0.521 116.083 115.700 -0.231 0.000 2.680 133 S HA 0.148 4.624 4.470 0.010 0.000 0.153 133 S C -1.190 173.361 174.600 -0.081 0.000 1.224 133 S CA -0.562 57.579 58.200 -0.098 0.000 1.197 133 S CB -0.269 62.919 63.200 -0.020 0.000 1.634 133 S HN 0.255 nan 8.310 nan 0.000 0.422 134 Y N -1.272 118.801 120.300 -0.379 0.000 2.810 134 Y HA 0.381 4.931 4.550 0.001 0.000 0.255 134 Y C 0.188 175.267 175.900 -1.367 0.000 0.979 134 Y CA -2.271 55.321 58.100 -0.847 0.000 1.106 134 Y CB -1.748 36.368 38.460 -0.573 0.000 1.209 134 Y HN 0.199 nan 8.280 nan 0.000 0.646 135 c N 2.616 120.833 118.600 -0.638 0.000 3.744 135 c HA -0.257 4.319 4.570 0.010 0.000 0.290 135 c C 0.977 174.769 174.090 -0.496 0.000 1.385 135 c CA 1.421 57.424 56.329 -0.544 0.000 2.099 135 c CB -2.669 39.452 42.510 -0.648 0.000 1.359 135 c HN 0.818 nan 8.230 nan 0.000 0.629 136 E N -1.418 118.607 120.200 -0.292 0.000 2.228 136 E HA -0.262 4.095 4.350 0.010 0.000 0.213 136 E C 0.698 176.983 176.600 -0.524 0.000 1.282 136 E CA 0.899 57.149 56.400 -0.250 0.000 0.707 136 E CB -1.084 28.524 29.700 -0.154 0.000 1.150 136 E HN 0.957 nan 8.360 nan 0.000 0.362 137 T N -0.821 113.047 114.554 -1.142 0.000 3.970 137 T HA -0.231 4.125 4.350 0.010 0.000 0.361 137 T C -0.214 174.135 174.700 -0.586 0.000 0.758 137 T CA 1.416 62.813 62.100 -1.172 0.000 1.940 137 T CB -1.771 66.691 68.868 -0.677 0.000 1.821 137 T HN 0.620 nan 8.240 nan 0.000 0.818 138 W N -0.833 120.256 121.300 -0.351 0.000 6.562 138 W HA -0.239 4.425 4.660 0.007 0.000 0.418 138 W C 0.911 177.313 176.519 -0.196 0.000 1.645 138 W CA 0.308 57.490 57.345 -0.272 0.000 1.086 138 W CB -1.387 27.934 29.460 -0.230 0.000 2.865 138 W HN 0.342 nan 8.180 nan 0.000 1.517 139 R N -1.128 119.312 120.500 -0.100 0.000 2.435 139 R HA 0.190 4.536 4.340 0.010 0.000 0.221 139 R C 0.830 177.082 176.300 -0.079 0.000 0.885 139 R CA 0.865 56.922 56.100 -0.072 0.000 1.018 139 R CB 1.033 31.274 30.300 -0.097 0.000 1.259 139 R HN 0.138 nan 8.270 nan 0.000 0.597 140 T N 0.500 114.984 114.554 -0.117 0.000 2.907 140 T HA 0.293 4.650 4.350 0.010 0.000 0.292 140 T C -0.455 174.157 174.700 -0.148 0.000 1.043 140 T CA -0.553 61.476 62.100 -0.118 0.000 1.003 140 T CB 1.834 70.635 68.868 -0.111 0.000 1.084 140 T HN 0.278 nan 8.240 nan 0.000 0.483 141 E N 2.115 122.203 120.200 -0.187 0.000 2.968 141 E HA 0.529 4.886 4.350 0.010 0.000 0.202 141 E C 0.060 176.409 176.600 -0.419 0.000 0.979 141 E CA -0.736 55.489 56.400 -0.291 0.000 1.192 141 E CB 0.408 29.887 29.700 -0.367 0.000 1.059 141 E HN 0.548 nan 8.360 nan 0.000 0.470 142 A N 2.566 125.280 122.820 -0.178 0.000 2.454 142 A HA 0.285 4.611 4.320 0.010 0.000 0.260 142 A C -1.516 176.097 177.584 0.049 0.000 1.106 142 A CA -1.318 50.699 52.037 -0.034 0.000 0.780 142 A CB 0.240 19.230 19.000 -0.016 0.000 1.044 142 A HN 0.121 nan 8.150 nan 0.000 0.498 143 P HA -0.159 nan 4.420 nan 0.000 0.223 143 P C 1.331 178.675 177.300 0.074 0.000 1.144 143 P CA 1.840 65.014 63.100 0.123 0.000 0.783 143 P CB -0.001 31.761 31.700 0.103 0.000 0.771 144 S N -1.239 114.495 115.700 0.056 0.000 2.436 144 S HA 0.198 4.675 4.470 0.010 0.000 0.228 144 S C 1.272 175.892 174.600 0.033 0.000 1.014 144 S CA 0.211 58.435 58.200 0.039 0.000 0.950 144 S CB -0.821 62.395 63.200 0.026 0.000 0.784 144 S HN 0.168 nan 8.310 nan 0.000 0.504 145 A N 2.061 124.894 122.820 0.021 0.000 2.313 145 A HA 0.611 4.937 4.320 0.010 0.000 0.261 145 A C 0.512 178.118 177.584 0.037 0.000 1.090 145 A CA -0.003 52.035 52.037 0.001 0.000 0.807 145 A CB 0.243 19.216 19.000 -0.044 0.000 1.055 145 A HN 0.574 nan 8.150 nan 0.000 0.492 146 T N -1.901 112.670 114.554 0.028 0.000 2.900 146 T HA 0.744 5.100 4.350 0.010 0.000 0.303 146 T C -0.291 174.438 174.700 0.049 0.000 1.142 146 T CA -0.057 62.103 62.100 0.101 0.000 1.007 146 T CB 1.736 70.673 68.868 0.116 0.000 1.156 146 T HN 1.607 nan 8.240 nan 0.000 0.490 147 G N 0.842 109.761 108.800 0.199 0.000 2.571 147 G HA2 0.564 4.530 3.960 0.010 0.000 0.304 147 G HA3 0.564 4.530 3.960 0.010 0.000 0.304 147 G C -1.064 174.106 174.900 0.450 0.000 1.314 147 G CA -0.769 44.440 45.100 0.182 0.000 0.975 147 G HN 0.646 nan 8.290 nan 0.000 0.485 148 Q N -0.088 119.909 119.800 0.328 0.000 2.296 148 Q HA 0.555 4.901 4.340 0.010 0.000 0.262 148 Q C 0.071 176.083 176.000 0.020 0.000 0.981 148 Q CA 0.098 56.000 55.803 0.165 0.000 0.905 148 Q CB 1.548 30.359 28.738 0.121 0.000 1.186 148 Q HN 0.767 nan 8.270 nan 0.000 0.399 149 A N 2.057 124.839 122.820 -0.063 0.000 2.527 149 A HA 0.738 5.064 4.320 0.010 0.000 0.293 149 A C -0.869 176.647 177.584 -0.113 0.000 1.117 149 A CA -0.540 51.411 52.037 -0.143 0.000 0.723 149 A CB 2.104 21.070 19.000 -0.057 0.000 1.313 149 A HN 0.536 nan 8.150 nan 0.000 0.411 150 S N -0.410 115.268 115.700 -0.038 0.000 2.513 150 S HA 0.638 5.114 4.470 0.010 0.000 0.299 150 S C -0.520 174.010 174.600 -0.116 0.000 1.087 150 S CA -0.257 57.975 58.200 0.053 0.000 1.012 150 S CB 1.442 64.774 63.200 0.220 0.000 1.044 150 S HN 1.143 nan 8.310 nan 0.000 0.485 151 S N 4.234 119.872 115.700 -0.103 0.000 2.404 151 S HA 0.314 4.790 4.470 0.010 0.000 0.309 151 S C 1.049 175.586 174.600 -0.105 0.000 1.076 151 S CA -0.734 57.374 58.200 -0.154 0.000 1.095 151 S CB 0.094 63.219 63.200 -0.125 0.000 0.972 151 S HN 0.671 nan 8.310 nan 0.000 0.484 152 L N 5.379 126.527 121.223 -0.126 0.000 2.189 152 L HA -0.027 4.319 4.340 0.010 0.000 0.214 152 L C 1.835 178.651 176.870 -0.090 0.000 1.097 152 L CA 1.648 56.426 54.840 -0.104 0.000 0.764 152 L CB -0.619 41.359 42.059 -0.135 0.000 0.900 152 L HN 0.719 nan 8.230 nan 0.000 0.436 153 L N -1.670 119.500 121.223 -0.089 0.000 2.478 153 L HA 0.029 4.376 4.340 0.010 0.000 0.223 153 L C 2.092 178.930 176.870 -0.054 0.000 1.140 153 L CA 0.658 55.457 54.840 -0.069 0.000 0.842 153 L CB -0.626 41.395 42.059 -0.063 0.000 0.953 153 L HN 0.314 nan 8.230 nan 0.000 0.452 154 G N -1.230 107.538 108.800 -0.053 0.000 3.042 154 G HA2 0.262 4.228 3.960 0.010 0.000 0.212 154 G HA3 0.262 4.228 3.960 0.010 0.000 0.212 154 G C 1.267 176.149 174.900 -0.031 0.000 1.166 154 G CA 0.434 45.512 45.100 -0.037 0.000 0.767 154 G HN 0.417 nan 8.290 nan 0.000 0.546 155 G N -0.346 108.431 108.800 -0.038 0.000 2.143 155 G HA2 -0.260 3.707 3.960 0.010 0.000 0.248 155 G HA3 -0.260 3.707 3.960 0.010 0.000 0.248 155 G C 0.337 175.228 174.900 -0.016 0.000 0.991 155 G CA 0.222 45.301 45.100 -0.035 0.000 0.689 155 G HN 0.680 nan 8.290 nan 0.000 0.522 156 R N -1.167 119.329 120.500 -0.006 0.000 2.807 156 R HA 0.689 5.035 4.340 0.010 0.000 0.276 156 R C 0.698 177.020 176.300 0.035 0.000 0.979 156 R CA -0.949 55.162 56.100 0.018 0.000 0.928 156 R CB 1.348 31.655 30.300 0.011 0.000 1.191 156 R HN 0.057 nan 8.270 nan 0.000 0.471 157 L N 1.792 123.045 121.223 0.049 0.000 2.638 157 L HA 0.312 4.658 4.340 0.010 0.000 0.232 157 L C -0.004 176.881 176.870 0.025 0.000 1.099 157 L CA 0.687 55.566 54.840 0.065 0.000 0.883 157 L CB 0.486 42.600 42.059 0.092 0.000 1.136 157 L HN 0.563 nan 8.230 nan 0.000 0.492 158 L N -0.174 121.008 121.223 -0.067 0.000 3.186 158 L HA 0.344 4.690 4.340 0.010 0.000 0.317 158 L C 0.636 177.495 176.870 -0.018 0.000 1.296 158 L CA -0.498 54.208 54.840 -0.223 0.000 0.870 158 L CB 0.979 42.828 42.059 -0.350 0.000 1.302 158 L HN -0.008 nan 8.230 nan 0.000 0.590 159 G N -0.068 108.809 108.800 0.128 0.000 2.636 159 G HA2 0.341 4.307 3.960 0.010 0.000 0.246 159 G HA3 0.341 4.307 3.960 0.010 0.000 0.246 159 G C -0.357 174.686 174.900 0.239 0.000 1.216 159 G CA -0.165 45.011 45.100 0.125 0.000 0.854 159 G HN 0.135 nan 8.290 nan 0.000 0.572 160 Q N 0.233 120.124 119.800 0.152 0.000 2.368 160 Q HA 0.494 4.840 4.340 0.010 0.000 0.263 160 Q C -0.913 175.153 176.000 0.109 0.000 1.009 160 Q CA -0.327 55.574 55.803 0.164 0.000 0.818 160 Q CB 1.702 30.509 28.738 0.116 0.000 1.239 160 Q HN 0.358 nan 8.270 nan 0.000 0.464 161 S N 0.909 116.672 115.700 0.106 0.000 2.720 161 S HA 0.555 5.031 4.470 0.010 0.000 0.278 161 S C -0.755 173.920 174.600 0.124 0.000 1.172 161 S CA -0.753 57.500 58.200 0.088 0.000 1.019 161 S CB 1.641 64.875 63.200 0.056 0.000 1.049 161 S HN 0.590 nan 8.310 nan 0.000 0.483 162 A N 2.624 125.518 122.820 0.123 0.000 2.376 162 A HA 0.699 5.025 4.320 0.010 0.000 0.298 162 A C 0.378 178.081 177.584 0.198 0.000 1.271 162 A CA -0.339 51.789 52.037 0.151 0.000 0.926 162 A CB -0.355 18.707 19.000 0.104 0.000 1.141 162 A HN 1.033 nan 8.150 nan 0.000 0.539 163 A N 2.783 125.787 122.820 0.308 0.000 2.330 163 A HA 0.669 4.995 4.320 0.010 0.000 0.327 163 A C 0.608 178.478 177.584 0.478 0.000 1.155 163 A CA -0.042 52.221 52.037 0.377 0.000 0.803 163 A CB 0.611 19.843 19.000 0.387 0.000 1.208 163 A HN 1.642 nan 8.150 nan 0.000 0.477 164 S N 0.965 116.926 115.700 0.434 0.000 2.593 164 S HA -0.037 4.439 4.470 0.010 0.000 0.300 164 S C 1.079 175.918 174.600 0.398 0.000 1.267 164 S CA 0.080 58.465 58.200 0.309 0.000 1.065 164 S CB -0.313 62.971 63.200 0.141 0.000 0.807 164 S HN 0.769 nan 8.310 nan 0.000 0.499 165 c N 4.847 123.592 118.600 0.240 0.000 2.466 165 c HA 0.044 4.620 4.570 0.010 0.000 0.283 165 c C 2.155 176.328 174.090 0.138 0.000 1.472 165 c CA -0.019 56.420 56.329 0.183 0.000 1.765 165 c CB -1.942 40.538 42.510 -0.051 0.000 1.724 165 c HN 0.928 nan 8.230 nan 0.000 0.560 166 H N -0.098 118.996 119.070 0.040 0.000 2.546 166 H HA 0.030 4.593 4.556 0.012 0.000 0.277 166 H C 0.563 175.875 175.328 -0.028 0.000 1.004 166 H CA 0.785 56.818 56.048 -0.025 0.000 1.231 166 H CB -0.200 29.501 29.762 -0.101 0.000 1.382 166 H HN 0.535 nan 8.280 nan 0.000 0.580 167 H N 0.232 119.383 119.070 0.134 0.000 2.803 167 H HA 0.208 4.770 4.556 0.010 0.000 0.330 167 H C 0.068 175.330 175.328 -0.109 0.000 1.057 167 H CA 0.015 55.956 56.048 -0.178 0.000 1.458 167 H CB 0.731 29.981 29.762 -0.854 0.000 1.470 167 H HN 0.151 nan 8.280 nan 0.000 0.560 168 A N 5.862 128.725 122.820 0.072 0.000 2.294 168 A HA 0.415 4.742 4.320 0.010 0.000 0.316 168 A C -0.921 176.772 177.584 0.181 0.000 1.359 168 A CA -0.378 51.764 52.037 0.176 0.000 0.956 168 A CB -0.171 18.925 19.000 0.161 0.000 1.155 168 A HN 0.460 nan 8.150 nan 0.000 0.544 169 Y N 0.885 121.214 120.300 0.049 0.000 2.686 169 Y HA 0.571 5.127 4.550 0.009 0.000 0.330 169 Y C 0.497 176.446 175.900 0.082 0.000 1.082 169 Y CA -1.935 56.056 58.100 -0.181 0.000 1.158 169 Y CB 0.930 38.848 38.460 -0.903 0.000 1.333 169 Y HN 0.540 nan 8.280 nan 0.000 0.519 170 I N 1.132 121.853 120.570 0.251 0.000 2.575 170 I HA 0.305 4.482 4.170 0.010 0.000 0.285 170 I C -0.612 175.662 176.117 0.261 0.000 1.085 170 I CA -0.337 61.123 61.300 0.266 0.000 1.403 170 I CB 0.485 38.487 38.000 0.004 0.000 1.409 170 I HN 0.015 nan 8.210 nan 0.000 0.557 171 V N 6.894 126.978 119.914 0.284 0.000 2.487 171 V HA 0.440 4.566 4.120 0.010 0.000 0.298 171 V C 0.020 176.235 176.094 0.202 0.000 1.028 171 V CA -0.582 61.879 62.300 0.268 0.000 0.860 171 V CB 1.689 33.664 31.823 0.253 0.000 0.991 171 V HN 0.478 nan 8.190 nan 0.000 0.427 172 L N 3.244 124.602 121.223 0.224 0.000 2.358 172 L HA 0.691 5.037 4.340 0.010 0.000 0.268 172 L C -0.656 176.365 176.870 0.253 0.000 1.032 172 L CA -0.443 54.473 54.840 0.127 0.000 0.805 172 L CB 1.788 43.792 42.059 -0.091 0.000 1.253 172 L HN 0.564 nan 8.230 nan 0.000 0.452 173 c N 2.146 120.873 118.600 0.211 0.000 2.397 173 c HA 0.546 5.122 4.570 0.010 0.000 0.325 173 c C -0.281 174.096 174.090 0.479 0.000 1.201 173 c CA -0.631 55.950 56.329 0.419 0.000 1.377 173 c CB 0.892 43.727 42.510 0.542 0.000 2.038 173 c HN 0.495 nan 8.230 nan 0.000 0.457 174 I N 2.520 123.354 120.570 0.440 0.000 2.377 174 I HA 0.364 4.540 4.170 0.010 0.000 0.293 174 I C 0.287 176.395 176.117 -0.015 0.000 0.987 174 I CA -0.181 61.286 61.300 0.279 0.000 1.185 174 I CB 1.006 39.246 38.000 0.401 0.000 1.341 174 I HN 0.729 nan 8.210 nan 0.000 0.455 175 E N 6.131 126.124 120.200 -0.346 0.000 2.299 175 E HA -0.020 4.336 4.350 0.010 0.000 0.272 175 E C 0.854 177.236 176.600 -0.363 0.000 1.043 175 E CA -0.031 55.910 56.400 -0.766 0.000 0.895 175 E CB 0.453 29.760 29.700 -0.655 0.000 1.011 175 E HN 0.698 nan 8.360 nan 0.000 0.432 176 N N 3.008 121.525 118.700 -0.304 0.000 2.512 176 N HA -0.120 4.626 4.740 0.010 0.000 0.183 176 N C -0.727 174.649 175.510 -0.224 0.000 1.073 176 N CA 0.821 53.729 53.050 -0.236 0.000 0.911 176 N CB 0.210 38.608 38.487 -0.147 0.000 0.964 176 N HN 0.320 nan 8.380 nan 0.000 0.447 177 S N -1.209 114.379 115.700 -0.186 0.000 2.580 177 S HA 0.325 4.802 4.470 0.010 0.000 0.281 177 S C -0.900 173.671 174.600 -0.049 0.000 1.129 177 S CA -1.104 57.029 58.200 -0.110 0.000 0.862 177 S CB 0.396 63.540 63.200 -0.093 0.000 1.090 177 S HN 0.145 nan 8.310 nan 0.000 0.451 178 F N 0.000 119.881 119.950 -0.115 0.000 2.286 178 F HA 0.000 4.533 4.527 0.009 0.000 0.279 178 F CA 0.000 57.954 58.000 -0.076 0.000 1.383 178 F CB 0.000 38.959 39.000 -0.068 0.000 1.145 178 F HN 0.000 nan 8.300 nan 0.000 0.574