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_D 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 0.000 175.201 175.328 -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 0.440 4.910 4.470 -0.000 0.000 0.276 2 S C -1.419 172.983 174.600 -0.329 0.000 1.159 2 S CA -0.837 57.249 58.200 -0.189 0.000 1.000 2 S CB 1.866 65.001 63.200 -0.108 0.000 1.117 2 S HN 0.577 nan 8.310 nan 0.000 0.464 3 H N 1.442 120.595 119.070 0.139 0.000 2.834 3 H HA 0.624 5.179 4.556 -0.000 0.000 0.369 3 H C -0.283 175.111 175.328 0.110 0.000 1.174 3 H CA -0.743 55.395 56.048 0.149 0.000 1.165 3 H CB 1.815 31.774 29.762 0.328 0.000 1.820 3 H HN 0.608 nan 8.280 nan 0.000 0.558 4 R N 0.185 120.762 120.500 0.128 0.000 2.643 4 R HA 0.131 4.471 4.340 -0.000 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 31.098 30.300 -0.493 0.000 1.126 4 R HN 0.577 nan 8.270 nan 0.000 0.505 5 D N 1.423 121.884 120.400 0.101 0.000 2.104 5 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 5 D C 1.320 177.746 176.300 0.210 0.000 0.994 5 D CA 1.689 55.852 54.000 0.273 0.000 0.830 5 D CB 0.021 40.979 40.800 0.263 0.000 0.959 5 D HN 0.510 nan 8.370 nan 0.000 0.452 6 F N -0.002 120.006 119.950 0.096 0.000 2.804 6 F HA 0.284 4.811 4.527 -0.000 0.000 0.303 6 F C 0.738 176.512 175.800 -0.044 0.000 1.154 6 F CA -0.192 57.825 58.000 0.028 0.000 1.401 6 F CB -0.446 38.569 39.000 0.026 0.000 1.106 6 F HN -0.267 nan 8.300 nan 0.000 0.568 7 Q N 2.549 122.080 119.800 -0.447 0.000 2.851 7 Q HA 0.301 4.641 4.340 -0.000 0.000 0.331 7 Q C -2.504 173.068 176.000 -0.712 0.000 0.979 7 Q CA -2.285 53.239 55.803 -0.466 0.000 0.955 7 Q CB 0.979 29.428 28.738 -0.481 0.000 1.298 7 Q HN 0.110 nan 8.270 nan 0.000 0.432 8 P HA 0.134 nan 4.420 nan 0.000 0.272 8 P C -0.563 176.159 177.300 -0.964 0.000 1.223 8 P CA -0.120 62.039 63.100 -1.567 0.000 0.784 8 P CB 1.251 32.494 31.700 -0.761 0.000 0.923 9 V N 2.272 121.655 119.914 -0.885 0.000 3.098 9 V HA 0.357 4.477 4.120 -0.000 0.000 0.294 9 V C -1.072 174.961 176.094 -0.102 0.000 1.351 9 V CA -0.660 61.399 62.300 -0.403 0.000 0.999 9 V CB 2.259 33.772 31.823 -0.517 0.000 1.104 9 V HN 0.293 nan 8.190 nan 0.000 0.438 10 L N 4.087 125.237 121.223 -0.122 0.000 2.385 10 L HA 0.634 4.974 4.340 -0.000 0.000 0.273 10 L C -1.243 175.602 176.870 -0.042 0.000 0.990 10 L CA -0.725 54.114 54.840 -0.002 0.000 0.821 10 L CB 2.061 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 4.987 4.556 -0.000 0.000 0.327 11 H C -0.586 174.864 175.328 0.204 0.000 1.105 11 H CA -0.343 55.806 56.048 0.169 0.000 1.280 11 H CB 1.705 31.629 29.762 0.269 0.000 1.450 11 H HN 0.337 nan 8.280 nan 0.000 0.492 12 L N 4.586 125.920 121.223 0.184 0.000 2.262 12 L HA 0.407 4.747 4.340 -0.000 0.000 0.288 12 L C -1.015 175.852 176.870 -0.006 0.000 1.035 12 L CA -0.653 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 4.736 4.120 -0.000 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 3.818 126.359 122.820 -0.466 0.000 2.302 14 A HA 0.780 5.100 4.320 -0.000 0.000 0.285 14 A C -0.287 177.215 177.584 -0.137 0.000 1.105 14 A CA -0.491 51.391 52.037 -0.259 0.000 0.816 14 A CB 0.404 19.238 19.000 -0.277 0.000 1.067 14 A HN 0.819 nan 8.150 nan 0.000 0.489 15 L N 1.216 122.528 121.223 0.148 0.000 2.464 15 L HA 0.071 4.411 4.340 -0.000 0.000 0.264 15 L C 1.062 178.174 176.870 0.403 0.000 1.199 15 L CA -0.590 54.444 54.840 0.323 0.000 0.818 15 L CB 0.328 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 0.864 119.778 118.700 0.357 0.000 2.453 16 N HA 0.010 4.750 4.740 -0.000 0.000 0.183 16 N C -0.037 175.553 175.510 0.133 0.000 1.041 16 N CA 0.544 53.784 53.050 0.317 0.000 0.900 16 N CB 0.061 38.654 38.487 0.177 0.000 0.961 16 N HN 0.616 nan 8.380 nan 0.000 0.443 17 A N 0.387 123.266 122.820 0.098 0.000 2.498 17 A HA 0.642 4.962 4.320 -0.000 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 0.496 nan 4.420 nan 0.000 0.272 18 P C -0.975 176.443 177.300 0.198 0.000 1.223 18 P CA 0.069 63.269 63.100 0.166 0.000 0.784 18 P CB 0.538 32.293 31.700 0.092 0.000 0.923 19 L N 0.772 122.184 121.223 0.315 0.000 2.388 19 L HA 0.418 4.758 4.340 -0.000 0.000 0.264 19 L C 0.861 178.022 176.870 0.485 0.000 0.998 19 L CA -0.809 54.217 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 0.654 116.557 115.700 0.338 0.000 2.671 20 S HA 0.311 4.780 4.470 -0.000 0.000 0.272 20 S C 1.202 175.898 174.600 0.160 0.000 1.174 20 S CA 0.132 58.547 58.200 0.357 0.000 1.004 20 S CB 1.378 64.674 63.200 0.159 0.000 1.077 20 S HN 0.789 nan 8.310 nan 0.000 0.553 21 G N 0.052 108.849 108.800 -0.005 0.000 2.450 21 G HA2 0.082 4.042 3.960 -0.000 0.000 0.220 21 G HA3 0.082 4.042 3.960 -0.000 0.000 0.220 21 G C 0.909 175.791 174.900 -0.030 0.000 1.130 21 G CA 0.403 45.388 45.100 -0.191 0.000 0.760 21 G HN 1.176 nan 8.290 nan 0.000 0.557 22 G N 0.592 109.370 108.800 -0.035 0.000 2.924 22 G HA2 0.352 4.312 3.960 -0.000 0.000 0.273 22 G HA3 0.352 4.312 3.960 -0.000 0.000 0.273 22 G C 0.854 175.773 174.900 0.031 0.000 0.734 22 G CA -0.484 44.606 45.100 -0.017 0.000 2.065 22 G HN 0.324 nan 8.290 nan 0.000 0.580 23 M N 0.172 119.812 119.600 0.067 0.000 2.568 23 M HA 0.176 4.656 4.480 -0.000 0.000 0.226 23 M C 1.587 177.930 176.300 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 0.568 nan 8.290 nan 0.000 0.488 24 R N 0.117 120.648 120.500 0.052 0.000 3.922 24 R HA -0.154 4.186 4.340 -0.000 0.000 0.447 24 R C 0.393 176.714 176.300 0.037 0.000 1.035 24 R CA 0.514 56.635 56.100 0.036 0.000 1.289 24 R CB -1.602 28.725 30.300 0.045 0.000 1.906 24 R HN 0.714 nan 8.270 nan 0.000 0.540 25 G N -0.884 107.957 108.800 0.068 0.000 2.434 25 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.671 25 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.671 25 G C 0.049 175.015 174.900 0.110 0.000 1.280 25 G CA -0.225 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 4.274 4.170 -0.000 0.000 0.255 26 I C 2.602 178.765 176.117 0.076 0.000 1.163 26 I CA 1.798 63.156 61.300 0.098 0.000 1.457 26 I CB -0.221 37.849 38.000 0.117 0.000 1.092 26 I HN 0.608 nan 8.210 nan 0.000 0.434 27 R N 0.420 120.954 120.500 0.057 0.000 2.096 27 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 27 R C 2.125 178.468 176.300 0.072 0.000 1.127 27 R CA 1.600 57.725 56.100 0.042 0.000 0.968 27 R CB -0.770 29.530 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 -0.155 3.804 3.960 -0.000 0.000 0.216 28 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.216 28 G C 1.494 176.488 174.900 0.156 0.000 1.154 28 G CA 0.608 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 0.978 123.863 122.820 0.109 0.000 1.929 29 A HA 0.016 4.335 4.320 -0.000 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 18.665 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 4.504 4.640 -0.000 0.000 0.197 30 D C 1.537 177.985 176.300 0.246 0.000 0.987 30 D CA 1.107 55.218 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 1.453 121.448 119.950 0.076 0.000 2.234 31 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 31 F C 2.300 178.210 175.800 0.183 0.000 1.087 31 F CA 1.187 59.236 58.000 0.081 0.000 1.340 31 F CB -0.132 38.879 39.000 0.017 0.000 1.031 31 F HN -0.067 nan 8.300 nan 0.000 0.500 32 Q N -1.306 118.545 119.800 0.085 0.000 2.172 32 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 32 Q C 2.390 178.372 176.000 -0.030 0.000 0.964 32 Q CA 1.530 57.324 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 -0.146 118.508 118.600 0.090 0.000 2.435 33 c HA -0.112 4.458 4.570 -0.000 0.000 0.279 33 c C 2.311 176.342 174.090 -0.098 0.000 1.321 33 c CA 0.245 56.647 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 0.568 nan 8.230 nan 0.000 0.500 34 F N 1.812 121.665 119.950 -0.161 0.000 2.060 34 F HA -0.169 4.358 4.527 -0.000 0.000 0.295 34 F C 2.533 178.112 175.800 -0.370 0.000 1.120 34 F CA 1.804 59.687 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 -0.462 0.000 1.985 35 Q HA -0.290 4.050 4.340 -0.000 0.000 0.207 35 Q C 2.274 177.936 176.000 -0.563 0.000 0.996 35 Q CA 2.391 57.860 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 -0.102 119.373 119.800 -0.543 0.000 2.135 36 Q HA -0.190 4.149 4.340 -0.000 0.000 0.204 36 Q C 2.101 177.464 176.000 -1.061 0.000 0.981 36 Q CA 1.297 56.717 55.803 -0.637 0.000 0.856 36 Q CB -0.259 28.177 28.738 -0.504 0.000 0.902 36 Q HN 0.381 nan 8.270 nan 0.000 0.425 37 A N 2.127 124.102 122.820 -1.407 0.000 1.873 37 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 37 A C 2.033 179.229 177.584 -0.647 0.000 1.186 37 A CA 1.629 52.899 52.037 -1.278 0.000 0.616 37 A CB -0.482 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 -0.425 119.716 120.500 -0.597 0.000 2.313 38 R HA 0.401 4.740 4.340 -0.000 0.000 0.199 38 R C 1.596 177.695 176.300 -0.335 0.000 0.958 38 R CA 0.929 56.769 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 1.384 123.993 122.820 -0.351 0.000 2.067 39 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 39 A C 1.856 179.337 177.584 -0.171 0.000 1.156 39 A CA 0.879 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 -4.704 115.097 119.914 -0.188 0.000 3.319 40 V HA 0.584 4.703 4.120 -0.000 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 31.090 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 3.696 3.960 -0.000 0.000 0.260 41 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.260 41 G C 0.035 174.876 174.900 -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 0.882 122.026 121.223 -0.132 0.000 2.500 42 L HA 0.425 4.765 4.340 -0.000 0.000 0.272 42 L C 1.892 178.737 176.870 -0.042 0.000 1.149 42 L CA 0.239 55.020 54.840 -0.098 0.000 0.897 42 L CB 1.026 43.013 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 4.465 4.320 -0.000 0.000 0.209 43 A C 1.168 178.756 177.584 0.006 0.000 1.171 43 A CA 0.671 52.697 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 -0.924 107.926 108.800 0.084 0.000 2.563 44 G HA2 0.432 4.392 3.960 -0.000 0.000 0.283 44 G HA3 0.432 4.392 3.960 -0.000 0.000 0.283 44 G C -0.134 174.790 174.900 0.039 0.000 1.309 44 G CA 0.216 45.323 45.100 0.011 0.000 1.022 44 G HN 0.292 nan 8.290 nan 0.000 0.501 45 T N -0.214 114.258 114.554 -0.136 0.000 2.832 45 T HA 0.485 4.834 4.350 -0.000 0.000 0.313 45 T C -0.865 173.705 174.700 -0.216 0.000 1.035 45 T CA -0.261 61.804 62.100 -0.057 0.000 0.950 45 T CB 0.320 69.149 68.868 -0.065 0.000 0.984 45 T HN 0.193 nan 8.240 nan 0.000 0.486 46 F N 2.446 122.465 119.950 0.115 0.000 2.420 46 F HA 0.568 5.094 4.527 -0.000 0.000 0.342 46 F C 1.065 176.965 175.800 0.167 0.000 1.113 46 F CA -0.917 57.176 58.000 0.156 0.000 1.059 46 F CB 1.458 40.577 39.000 0.198 0.000 1.128 46 F HN 0.269 nan 8.300 nan 0.000 0.475 47 R N 1.571 122.243 120.500 0.287 0.000 2.807 47 R HA 0.738 5.077 4.340 -0.000 0.000 0.276 47 R C -0.839 175.638 176.300 0.294 0.000 0.979 47 R CA -1.378 54.864 56.100 0.238 0.000 0.928 47 R CB 1.914 32.304 30.300 0.150 0.000 1.191 47 R HN 0.701 nan 8.270 nan 0.000 0.471 48 A N 2.404 125.369 122.820 0.241 0.000 2.492 48 A HA 0.039 4.359 4.320 -0.000 0.000 0.254 48 A C -0.324 177.425 177.584 0.275 0.000 1.091 48 A CA 0.071 52.247 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 4.675 124.732 119.950 0.180 0.000 2.651 49 F HA 0.531 5.057 4.527 -0.000 0.000 0.347 49 F C -0.484 175.428 175.800 0.186 0.000 1.284 49 F CA 0.075 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 2.188 123.434 121.223 0.039 0.000 2.568 50 L HA 0.342 4.682 4.340 -0.000 0.000 0.257 50 L C -0.590 176.362 176.870 0.137 0.000 1.024 50 L CA -0.994 53.865 54.840 0.032 0.000 0.854 50 L CB 2.265 44.211 42.059 -0.188 0.000 1.460 50 L HN 0.048 nan 8.230 nan 0.000 0.409 51 S N 0.234 116.128 115.700 0.324 0.000 2.462 51 S HA 0.722 5.192 4.470 -0.000 0.000 0.294 51 S C -0.447 174.465 174.600 0.520 0.000 1.144 51 S CA -0.421 57.983 58.200 0.339 0.000 1.088 51 S CB 1.097 64.488 63.200 0.319 0.000 1.009 51 S HN 0.648 nan 8.310 nan 0.000 0.484 52 S N 3.945 119.851 115.700 0.343 0.000 2.806 52 S HA 0.512 4.982 4.470 -0.000 0.000 0.315 52 S C 1.084 175.795 174.600 0.185 0.000 1.127 52 S CA -0.927 57.387 58.200 0.190 0.000 0.918 52 S CB 0.900 64.198 63.200 0.164 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 -0.012 0.000 2.113 53 R HA -0.061 4.279 4.340 -0.000 0.000 0.244 53 R C 1.039 177.418 176.300 0.131 0.000 1.142 53 R CA 1.991 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 0.332 121.607 121.223 0.086 0.000 2.769 54 L HA 0.189 4.528 4.340 -0.000 0.000 0.240 54 L C -0.067 176.848 176.870 0.075 0.000 1.163 54 L CA -0.356 54.527 54.840 0.070 0.000 0.962 54 L CB 0.493 42.578 42.059 0.045 0.000 1.258 54 L HN 0.283 nan 8.230 nan 0.000 0.513 55 Q N -1.959 117.902 119.800 0.101 0.000 2.462 55 Q HA 0.462 4.802 4.340 -0.000 0.000 0.285 55 Q C -1.800 174.264 176.000 0.106 0.000 1.035 55 Q CA -1.005 54.853 55.803 0.092 0.000 0.799 55 Q CB 2.061 30.850 28.738 0.085 0.000 1.452 55 Q HN -0.159 nan 8.270 nan 0.000 0.404 56 D N 1.300 121.747 120.400 0.078 0.000 2.217 56 D HA 0.179 4.819 4.640 -0.000 0.000 0.248 56 D C 0.491 176.806 176.300 0.026 0.000 1.008 56 D CA -0.689 53.342 54.000 0.051 0.000 0.914 56 D CB 1.642 42.460 40.800 0.030 0.000 1.182 56 D HN 0.526 nan 8.370 nan 0.000 0.451 57 L N 1.813 123.004 121.223 -0.052 0.000 2.079 57 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 57 L C 1.770 178.543 176.870 -0.161 0.000 1.081 57 L CA 1.746 56.500 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 0.142 120.148 120.300 -0.491 0.000 2.128 58 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 58 Y C 2.377 178.397 175.900 0.200 0.000 1.154 58 Y CA 1.960 59.828 58.100 -0.386 0.000 1.149 58 Y CB -0.377 37.837 38.460 -0.411 0.000 0.976 58 Y HN 0.242 nan 8.280 nan 0.000 0.505 59 S N 0.475 116.248 115.700 0.122 0.000 2.786 59 S HA 0.006 4.476 4.470 -0.000 0.000 0.223 59 S C 1.510 176.116 174.600 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 0.317 nan 8.310 nan 0.000 0.519 60 I N 0.694 121.283 120.570 0.032 0.000 2.400 60 I HA 0.065 4.235 4.170 -0.000 0.000 0.248 60 I C 0.985 176.975 176.117 -0.212 0.000 1.109 60 I CA 0.449 61.736 61.300 -0.022 0.000 1.425 60 I CB -0.977 37.087 38.000 0.107 0.000 1.094 60 I HN 0.092 nan 8.210 nan 0.000 0.425 61 V N 3.739 123.355 119.914 -0.496 0.000 2.530 61 V HA 0.128 4.248 4.120 -0.000 0.000 0.282 61 V C 0.805 176.654 176.094 -0.409 0.000 1.048 61 V CA -0.696 61.194 62.300 -0.682 0.000 0.997 61 V CB 0.853 31.797 31.823 -1.465 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 0.267 4.607 4.340 -0.000 0.000 0.283 62 R C 1.286 177.500 176.300 -0.143 0.000 1.072 62 R CA -0.242 55.763 56.100 -0.158 0.000 1.048 62 R CB 0.602 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 2.782 123.233 120.500 -0.082 0.000 2.189 63 R HA -0.335 4.005 4.340 -0.000 0.000 0.252 63 R C 1.873 178.160 176.300 -0.021 0.000 1.134 63 R CA 2.714 58.795 56.100 -0.032 0.000 0.954 63 R CB -0.735 29.570 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 4.159 4.320 -0.000 0.000 0.221 64 A C 1.023 178.600 177.584 -0.012 0.000 1.161 64 A CA 1.900 53.934 52.037 -0.005 0.000 0.653 64 A CB -0.110 18.891 19.000 0.002 0.000 0.802 64 A HN 0.451 nan 8.150 nan 0.000 0.457 65 D N -1.723 118.646 120.400 -0.052 0.000 2.462 65 D HA 0.143 4.783 4.640 -0.000 0.000 0.221 65 D C 1.426 177.672 176.300 -0.090 0.000 1.173 65 D CA -0.003 53.956 54.000 -0.068 0.000 0.831 65 D CB 0.166 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 0.285 120.756 120.500 -0.048 0.000 2.206 66 R HA 0.216 4.556 4.340 -0.000 0.000 0.198 66 R C 1.849 178.248 176.300 0.164 0.000 0.986 66 R CA 0.455 56.580 56.100 0.041 0.000 1.029 66 R CB 0.375 30.715 30.300 0.067 0.000 0.966 66 R HN -0.012 nan 8.270 nan 0.000 0.487 67 A N 0.222 123.108 122.820 0.109 0.000 2.095 67 A HA 0.306 4.626 4.320 -0.000 0.000 0.212 67 A C 1.732 179.368 177.584 0.086 0.000 1.162 67 A CA 1.060 53.165 52.037 0.115 0.000 0.753 67 A CB 0.242 19.295 19.000 0.088 0.000 0.840 67 A HN 0.301 nan 8.150 nan 0.000 0.468 68 A N -1.146 121.709 122.820 0.058 0.000 1.921 68 A HA 0.435 4.754 4.320 -0.000 0.000 0.202 68 A C 0.567 178.157 177.584 0.010 0.000 1.721 68 A CA 0.405 52.462 52.037 0.033 0.000 1.025 68 A CB -0.296 18.713 19.000 0.015 0.000 1.060 68 A HN 0.323 nan 8.150 nan 0.000 0.535 69 V N 3.775 123.678 119.914 -0.017 0.000 2.539 69 V HA 0.062 4.182 4.120 -0.000 0.000 0.294 69 V C -2.302 173.769 176.094 -0.037 0.000 0.994 69 V CA -0.396 61.861 62.300 -0.071 0.000 1.169 69 V CB -0.629 31.143 31.823 -0.085 0.000 0.898 69 V HN 0.348 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 32.130 31.700 -0.079 0.000 0.858 71 I N 3.840 124.437 120.570 0.046 0.000 2.291 71 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 71 I C 0.794 176.901 176.117 -0.016 0.000 1.064 71 I CA -0.634 60.711 61.300 0.076 0.000 1.269 71 I CB 0.250 38.422 38.000 0.287 0.000 1.418 71 I HN 0.128 nan 8.210 nan 0.000 0.485 72 V N 4.289 124.124 119.914 -0.133 0.000 3.103 72 V HA 0.712 4.831 4.120 -0.000 0.000 0.318 72 V C -0.056 175.982 176.094 -0.094 0.000 1.114 72 V CA -0.909 61.294 62.300 -0.161 0.000 1.020 72 V CB 1.947 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 0.861 119.561 118.700 -0.001 0.000 2.476 73 N HA 0.245 4.985 4.740 -0.000 0.000 0.287 73 N C 0.583 176.285 175.510 0.319 0.000 1.262 73 N CA -0.462 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 -1.179 120.238 121.223 0.323 0.000 2.349 74 L HA 0.005 4.344 4.340 -0.000 0.000 0.220 74 L C 1.102 178.207 176.870 0.393 0.000 1.130 74 L CA 1.672 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 -0.550 120.042 120.400 0.320 0.000 2.358 75 K HA 0.121 4.440 4.320 -0.000 0.000 0.197 75 K C 0.104 176.817 176.600 0.189 0.000 1.025 75 K CA 0.471 56.866 56.287 0.180 0.000 1.104 75 K CB 0.070 32.667 32.500 0.161 0.000 0.855 75 K HN 0.297 nan 8.250 nan 0.000 0.531 76 D N 0.329 120.901 120.400 0.286 0.000 2.876 76 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 76 D C -0.397 175.944 176.300 0.067 0.000 1.014 76 D CA 0.749 54.875 54.000 0.210 0.000 1.012 76 D CB -0.898 40.047 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 0.283 4.632 4.350 -0.000 0.000 0.264 77 E C 0.396 176.962 176.600 -0.056 0.000 1.050 77 E CA -0.616 55.786 56.400 0.004 0.000 0.896 77 E CB 0.986 30.696 29.700 0.016 0.000 0.982 77 E HN 0.065 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 4.367 4.340 -0.000 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 0.304 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 3.776 124.840 121.223 -0.264 0.000 2.590 79 L HA 0.332 4.672 4.340 -0.000 0.000 0.181 79 L C -0.448 175.881 176.870 -0.902 0.000 1.134 79 L CA 0.048 54.545 54.840 -0.572 0.000 0.850 79 L CB 0.150 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 -0.355 119.559 119.950 -0.059 0.000 2.565 80 F HA 0.377 4.904 4.527 -0.000 0.000 0.313 80 F C -1.665 174.121 175.800 -0.023 0.000 1.091 80 F CA -1.990 55.984 58.000 -0.045 0.000 0.915 80 F CB 0.782 39.755 39.000 -0.046 0.000 1.208 80 F HN -0.232 nan 8.300 nan 0.000 0.453 81 P HA -0.097 nan 4.420 nan 0.000 0.216 81 P C -0.091 177.271 177.300 0.104 0.000 1.150 81 P CA 1.339 64.489 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 -4.079 111.718 115.700 0.162 0.000 2.636 82 S HA 0.152 4.622 4.470 -0.000 0.000 0.268 82 S C 0.223 174.988 174.600 0.275 0.000 1.159 82 S CA -0.960 57.353 58.200 0.187 0.000 0.815 82 S CB 0.135 63.428 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 0.074 0.000 2.381 83 W HA -0.051 4.609 4.660 -0.000 0.000 0.301 83 W C 1.402 178.057 176.519 0.227 0.000 1.205 83 W CA 1.990 59.409 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 0.335 120.783 120.200 0.414 0.000 2.077 84 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 84 E C 2.409 179.104 176.600 0.158 0.000 0.989 84 E CA 1.428 58.031 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 1.239 124.124 122.820 0.107 0.000 1.908 85 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 85 A C 2.159 179.686 177.584 -0.095 0.000 1.181 85 A CA 1.013 53.073 52.037 0.038 0.000 0.627 85 A CB -0.694 18.354 19.000 0.081 0.000 0.818 85 A HN 0.255 nan 8.150 nan 0.000 0.445 86 L N -1.721 119.346 121.223 -0.261 0.000 1.989 86 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 86 L C 1.072 177.470 176.870 -0.787 0.000 1.071 86 L CA 1.487 55.865 54.840 -0.769 0.000 0.749 86 L CB -0.239 41.130 42.059 -1.150 0.000 0.890 86 L HN 0.422 nan 8.230 nan 0.000 0.431 87 F N -0.578 119.186 119.950 -0.310 0.000 2.949 87 F HA 0.075 4.601 4.527 -0.000 0.000 0.291 87 F C 1.833 177.537 175.800 -0.160 0.000 1.214 87 F CA 0.101 57.952 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 -1.530 114.148 115.700 -0.037 0.000 2.517 88 S HA 0.404 4.874 4.470 -0.000 0.000 0.214 88 S C 1.700 176.276 174.600 -0.040 0.000 0.991 88 S CA 0.455 58.641 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 0.430 109.195 108.800 -0.058 0.000 2.205 89 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.180 89 G HA3 -0.188 3.772 3.960 -0.000 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 4.762 4.470 -0.000 0.000 0.217 90 S C 1.124 175.688 174.600 -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 2.586 91 E HA -0.183 4.167 4.350 -0.000 0.000 0.259 91 E C 0.438 176.966 176.600 -0.121 0.000 1.107 91 E CA 0.168 56.502 56.400 -0.111 0.000 0.754 91 E CB -2.063 27.608 29.700 -0.049 0.000 1.335 91 E HN 0.644 nan 8.360 nan 0.000 0.411 92 G N 0.641 109.340 108.800 -0.169 0.000 2.363 92 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.286 92 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.286 92 G C -2.231 172.771 174.900 0.170 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 0.184 nan 4.420 nan 0.000 0.265 93 P C 0.794 178.131 177.300 0.063 0.000 1.222 93 P CA 0.019 63.162 63.100 0.072 0.000 0.767 93 P CB 0.635 32.354 31.700 0.032 0.000 0.801 94 L N 3.665 124.891 121.223 0.005 0.000 2.418 94 L HA 0.114 4.454 4.340 -0.000 0.000 0.274 94 L C 1.427 178.224 176.870 -0.121 0.000 1.135 94 L CA -0.008 54.767 54.840 -0.108 0.000 0.870 94 L CB 0.007 42.006 42.059 -0.101 0.000 1.154 94 L HN 0.392 nan 8.230 nan 0.000 0.462 95 K N 5.814 126.109 120.400 -0.175 0.000 2.187 95 K HA 0.199 4.519 4.320 -0.000 0.000 0.247 95 K C -2.116 174.415 176.600 -0.115 0.000 1.019 95 K CA -1.269 54.939 56.287 -0.132 0.000 0.893 95 K CB 0.479 32.889 32.500 -0.150 0.000 1.025 95 K HN 0.239 nan 8.250 nan 0.000 0.500 96 P HA 0.052 nan 4.420 nan 0.000 0.261 96 P C -0.116 177.133 177.300 -0.085 0.000 1.203 96 P CA 0.529 63.584 63.100 -0.076 0.000 0.767 96 P CB 0.209 31.875 31.700 -0.058 0.000 0.785 97 G N 2.452 111.198 108.800 -0.089 0.000 2.198 97 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.260 97 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.260 97 G C 0.393 175.221 174.900 -0.120 0.000 1.025 97 G CA -0.034 45.011 45.100 -0.093 0.000 0.769 97 G HN 0.869 nan 8.290 nan 0.000 0.507 98 A N 0.152 122.880 122.820 -0.152 0.000 2.354 98 A HA 0.795 5.115 4.320 -0.000 0.000 0.269 98 A C 0.792 178.237 177.584 -0.232 0.000 1.109 98 A CA 0.374 52.295 52.037 -0.193 0.000 0.800 98 A CB 0.433 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 1.574 121.901 120.500 -0.288 0.000 2.744 99 R HA 0.706 5.046 4.340 -0.000 0.000 0.279 99 R C -1.939 174.037 176.300 -0.540 0.000 0.977 99 R CA -0.643 55.197 56.100 -0.433 0.000 0.906 99 R CB 0.960 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 2.018 122.256 120.570 -0.553 0.000 2.437 100 I HA 0.420 4.590 4.170 -0.000 0.000 0.298 100 I C -0.720 175.019 176.117 -0.629 0.000 0.984 100 I CA -0.579 60.441 61.300 -0.468 0.000 1.214 100 I CB 1.144 38.937 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 5.033 4.527 -0.000 0.000 0.321 101 F C 0.527 176.151 175.800 -0.294 0.000 1.089 101 F CA -0.760 57.105 58.000 -0.224 0.000 0.926 101 F CB 1.923 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 1.147 116.820 115.700 -0.045 0.000 2.624 102 S HA 0.264 4.734 4.470 -0.000 0.000 0.263 102 S C 0.924 175.478 174.600 -0.077 0.000 1.287 102 S CA -0.474 57.670 58.200 -0.094 0.000 0.990 102 S CB 0.414 63.708 63.200 0.156 0.000 0.950 102 S HN 0.436 nan 8.310 nan 0.000 0.561 103 F N 1.766 121.716 119.950 -0.000 0.000 2.154 103 F HA -0.091 4.436 4.527 -0.000 0.000 0.301 103 F C 2.103 177.872 175.800 -0.051 0.000 1.087 103 F CA 1.833 59.790 58.000 -0.073 0.000 1.274 103 F CB -0.675 38.246 39.000 -0.132 0.000 1.009 103 F HN 0.711 nan 8.300 nan 0.000 0.485 104 D N -1.139 119.359 120.400 0.163 0.000 2.324 104 D HA 0.147 4.787 4.640 -0.000 0.000 0.235 104 D C 1.711 178.031 176.300 0.033 0.000 1.095 104 D CA 0.756 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 0.090 108.901 108.800 0.018 0.000 2.143 105 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.249 105 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.249 105 G C 0.027 174.942 174.900 0.025 0.000 0.981 105 G CA 0.003 45.057 45.100 -0.077 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 4.649 4.320 -0.000 0.000 0.275 106 K C -0.519 176.262 176.600 0.301 0.000 1.015 106 K CA -0.650 55.755 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 3.276 123.869 120.400 0.321 0.000 2.374 107 D HA 0.008 4.648 4.640 -0.000 0.000 0.240 107 D C 1.025 177.256 176.300 -0.116 0.000 1.229 107 D CA -0.081 53.928 54.000 0.014 0.000 0.895 107 D CB 0.862 41.684 40.800 0.036 0.000 1.046 107 D HN 0.194 nan 8.370 nan 0.000 0.498 108 V N 4.722 124.365 119.914 -0.452 0.000 2.313 108 V HA -0.250 3.870 4.120 -0.000 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 -0.824 0.000 1.057 108 V CB -0.376 30.809 31.823 -1.064 0.000 0.653 108 V HN 0.646 nan 8.190 nan 0.000 0.450 109 L N 0.642 121.707 121.223 -0.263 0.000 2.478 109 L HA 0.030 4.370 4.340 -0.000 0.000 0.223 109 L C 1.825 178.669 176.870 -0.042 0.000 1.140 109 L CA 1.386 56.138 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 -1.856 118.650 120.500 0.010 0.000 2.615 110 R HA 0.211 4.551 4.340 -0.000 0.000 0.448 110 R C -0.172 176.212 176.300 0.138 0.000 1.009 110 R CA -0.422 55.712 56.100 0.057 0.000 1.111 110 R CB -0.040 30.271 30.300 0.018 0.000 1.461 110 R HN 0.065 nan 8.270 nan 0.000 0.587 111 H N 1.977 121.141 119.070 0.157 0.000 2.689 111 H HA 0.262 4.818 4.556 -0.000 0.000 0.346 111 H C -2.036 173.451 175.328 0.264 0.000 1.037 111 H CA -2.098 54.086 56.048 0.228 0.000 1.234 111 H CB 2.597 32.565 29.762 0.343 0.000 1.572 111 H HN -0.128 nan 8.280 nan 0.000 0.524 112 P HA -0.133 nan 4.420 nan 0.000 0.225 112 P C 1.051 178.432 177.300 0.135 0.000 1.141 112 P CA 0.918 64.045 63.100 0.044 0.000 0.774 112 P CB 0.067 31.710 31.700 -0.096 0.000 0.760 113 T N -2.028 112.716 114.554 0.317 0.000 2.962 113 T HA -0.079 4.270 4.350 -0.000 0.000 0.270 113 T C 0.478 174.941 174.700 -0.395 0.000 1.088 113 T CA 0.792 62.802 62.100 -0.150 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 1.538 122.922 121.300 0.141 0.000 2.406 114 W HA 0.301 4.961 4.660 -0.000 0.000 0.308 114 W C -2.507 174.057 176.519 0.074 0.000 0.965 114 W CA -2.424 54.977 57.345 0.094 0.000 1.589 114 W CB 0.781 30.281 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 0.449 177.832 177.300 0.139 0.000 1.157 115 P CA 1.764 64.944 63.100 0.133 0.000 0.859 115 P CB 0.397 32.157 31.700 0.101 0.000 0.786 116 Q N 0.612 120.517 119.800 0.175 0.000 2.331 116 Q HA 0.144 4.484 4.340 -0.000 0.000 0.257 116 Q C -0.025 176.013 176.000 0.062 0.000 0.957 116 Q CA -0.194 55.692 55.803 0.139 0.000 0.923 116 Q CB 0.986 29.901 28.738 0.295 0.000 1.212 116 Q HN 0.094 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 4.589 4.320 -0.000 0.000 0.262 117 K C -0.294 176.142 176.600 -0.275 0.000 1.289 117 K CA -0.089 56.130 56.287 -0.113 0.000 1.245 117 K CB -0.022 32.430 32.500 -0.080 0.000 1.614 117 K HN 0.320 nan 8.250 nan 0.000 0.322 118 S N -0.321 115.079 115.700 -0.500 0.000 2.638 118 S HA 0.591 5.061 4.470 -0.000 0.000 0.302 118 S C -0.442 173.846 174.600 -0.521 0.000 1.096 118 S CA -0.756 57.002 58.200 -0.736 0.000 0.953 118 S CB 2.368 64.597 63.200 -1.618 0.000 1.107 118 S HN 0.031 nan 8.310 nan 0.000 0.503 119 V N 1.296 121.019 119.914 -0.318 0.000 2.540 119 V HA 0.387 4.506 4.120 -0.000 0.000 0.302 119 V C -1.243 174.902 176.094 0.084 0.000 1.035 119 V CA -0.715 61.560 62.300 -0.040 0.000 0.873 119 V CB 1.459 33.347 31.823 0.107 0.000 0.992 119 V HN 0.914 nan 8.190 nan 0.000 0.428 120 W N 4.241 125.653 121.300 0.187 0.000 2.311 120 W HA 0.416 5.076 4.660 -0.000 0.000 0.310 120 W C 0.974 177.585 176.519 0.153 0.000 1.274 120 W CA -0.113 57.327 57.345 0.158 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 -0.403 118.976 119.070 0.516 0.000 3.580 121 H HA 0.219 4.775 4.556 -0.000 0.000 0.245 121 H C 1.637 177.212 175.328 0.412 0.000 1.015 121 H CA -0.112 56.128 56.048 0.320 0.000 1.113 121 H CB -0.162 29.727 29.762 0.213 0.000 1.469 121 H HN 0.534 nan 8.280 nan 0.000 0.554 122 G N 0.828 110.009 108.800 0.635 0.000 2.296 122 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.282 122 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.282 122 G C -0.158 175.001 174.900 0.433 0.000 1.014 122 G CA 0.908 46.363 45.100 0.592 0.000 0.812 122 G HN 0.687 nan 8.290 nan 0.000 0.508 123 S N -0.342 115.678 115.700 0.534 0.000 2.634 123 S HA 0.639 5.109 4.470 -0.000 0.000 0.296 123 S C -0.221 174.516 174.600 0.229 0.000 1.104 123 S CA -0.338 58.031 58.200 0.283 0.000 0.920 123 S CB 2.101 65.388 63.200 0.144 0.000 1.111 123 S HN 0.561 nan 8.310 nan 0.000 0.493 124 D N 0.539 120.994 120.400 0.092 0.000 2.451 124 D HA 0.263 4.903 4.640 -0.000 0.000 0.259 124 D C -1.901 174.409 176.300 0.017 0.000 1.201 124 D CA -1.716 52.319 54.000 0.059 0.000 1.028 124 D CB -0.293 40.518 40.800 0.018 0.000 1.095 124 D HN 0.186 nan 8.370 nan 0.000 0.539 125 P HA -0.105 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 63.993 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 -0.689 118.022 118.700 0.019 0.000 2.238 126 N HA 0.281 5.021 4.740 -0.000 0.000 0.222 126 N C 0.886 176.364 175.510 -0.052 0.000 1.133 126 N CA 0.509 53.561 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 1.005 109.820 108.800 0.026 0.000 2.221 127 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.265 127 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.265 127 G C -0.112 174.661 174.900 -0.212 0.000 1.041 127 G CA -0.068 44.850 45.100 -0.303 0.000 0.807 127 G HN 0.300 nan 8.290 nan 0.000 0.502 128 R N -0.362 120.082 120.500 -0.095 0.000 2.532 128 R HA 0.502 4.842 4.340 -0.000 0.000 0.295 128 R C 0.994 177.293 176.300 -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 0.546 nan 8.270 nan 0.000 0.463 129 R N 1.940 122.452 120.500 0.020 0.000 2.590 129 R HA 0.154 4.494 4.340 -0.000 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 3.810 124.938 121.223 -0.159 0.000 2.366 130 L HA 0.232 4.572 4.340 -0.000 0.000 0.266 130 L C 1.031 177.459 176.870 -0.737 0.000 1.010 130 L CA -0.652 54.020 54.840 -0.280 0.000 0.879 130 L CB 1.848 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 -2.988 111.106 114.554 -0.767 0.000 3.051 131 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 131 T C 1.091 175.410 174.700 -0.635 0.000 1.127 131 T CA 0.764 62.211 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 0.738 120.703 120.200 -0.392 0.000 2.479 132 E HA 0.193 4.543 4.350 -0.000 0.000 0.193 132 E C 0.593 177.098 176.600 -0.157 0.000 1.049 132 E CA 0.086 56.367 56.400 -0.198 0.000 0.870 132 E CB 0.566 30.193 29.700 -0.122 0.000 0.944 132 E HN 0.451 nan 8.360 nan 0.000 0.492 133 S N 0.521 116.082 115.700 -0.231 0.000 2.680 133 S HA 0.148 4.618 4.470 -0.000 0.000 0.153 133 S C -1.192 173.360 174.600 -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 -1.271 118.801 120.300 -0.379 0.000 2.810 134 Y HA 0.381 4.931 4.550 -0.000 0.000 0.255 134 Y C 0.187 175.267 175.900 -1.367 0.000 0.979 134 Y CA -2.272 55.320 58.100 -0.847 0.000 1.106 134 Y CB -1.749 36.367 38.460 -0.573 0.000 1.209 134 Y HN 0.199 nan 8.280 nan 0.000 0.646 135 c N 2.618 120.835 118.600 -0.639 0.000 3.744 135 c HA -0.257 4.313 4.570 -0.000 0.000 0.290 135 c C 0.977 174.769 174.090 -0.496 0.000 1.385 135 c CA 1.422 57.425 56.329 -0.543 0.000 2.099 135 c CB -2.668 39.453 42.510 -0.648 0.000 1.359 135 c HN 0.818 nan 8.230 nan 0.000 0.629 136 E N -1.417 118.608 120.200 -0.292 0.000 2.228 136 E HA -0.262 4.088 4.350 -0.000 0.000 0.213 136 E C 0.698 176.984 176.600 -0.524 0.000 1.282 136 E CA 0.898 57.148 56.400 -0.250 0.000 0.707 136 E CB -1.083 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 -0.819 113.049 114.554 -1.142 0.000 3.970 137 T HA -0.231 4.118 4.350 -0.000 0.000 0.361 137 T C -0.213 174.136 174.700 -0.585 0.000 0.758 137 T CA 1.418 62.815 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 -0.838 120.252 121.300 -0.351 0.000 6.562 138 W HA -0.239 4.421 4.660 -0.000 0.000 0.418 138 W C 0.910 177.312 176.519 -0.196 0.000 1.645 138 W CA 0.308 57.490 57.345 -0.271 0.000 1.086 138 W CB -1.389 27.933 29.460 -0.230 0.000 2.865 138 W HN 0.341 nan 8.180 nan 0.000 1.517 139 R N -1.129 119.311 120.500 -0.100 0.000 2.435 139 R HA 0.190 4.530 4.340 -0.000 0.000 0.221 139 R C 0.829 177.081 176.300 -0.079 0.000 0.885 139 R CA 0.865 56.922 56.100 -0.072 0.000 1.018 139 R CB 1.034 31.276 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 4.643 4.350 -0.000 0.000 0.292 140 T C -0.456 174.156 174.700 -0.147 0.000 1.043 140 T CA -0.553 61.476 62.100 -0.118 0.000 1.003 140 T CB 1.835 70.636 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 4.879 4.350 -0.000 0.000 0.202 141 E C 0.059 176.408 176.600 -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 29.888 29.700 -0.367 0.000 1.059 141 E HN 0.548 nan 8.360 nan 0.000 0.470 142 A N 2.565 125.279 122.820 -0.178 0.000 2.454 142 A HA 0.285 4.605 4.320 -0.000 0.000 0.260 142 A C -1.516 176.097 177.584 0.049 0.000 1.106 142 A CA -1.319 50.697 52.037 -0.034 0.000 0.780 142 A CB 0.240 19.231 19.000 -0.016 0.000 1.044 142 A HN 0.121 nan 8.150 nan 0.000 0.498 143 P HA -0.160 nan 4.420 nan 0.000 0.223 143 P C 1.332 178.676 177.300 0.074 0.000 1.144 143 P CA 1.843 65.017 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 -1.241 114.492 115.700 0.056 0.000 2.436 144 S HA 0.199 4.668 4.470 -0.000 0.000 0.228 144 S C 1.272 175.891 174.600 0.033 0.000 1.014 144 S CA 0.212 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 2.061 124.893 122.820 0.021 0.000 2.313 145 A HA 0.611 4.931 4.320 -0.000 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 19.217 19.000 -0.044 0.000 1.055 145 A HN 0.574 nan 8.150 nan 0.000 0.492 146 T N -1.899 112.671 114.554 0.028 0.000 2.900 146 T HA 0.744 5.094 4.350 -0.000 0.000 0.303 146 T C -0.291 174.439 174.700 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 0.841 109.760 108.800 0.199 0.000 2.571 147 G HA2 0.564 4.524 3.960 -0.000 0.000 0.304 147 G HA3 0.564 4.524 3.960 -0.000 0.000 0.304 147 G C -1.065 174.105 174.900 0.449 0.000 1.314 147 G CA -0.769 44.441 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 4.894 4.340 -0.000 0.000 0.262 148 Q C 0.071 176.083 176.000 0.020 0.000 0.981 148 Q CA 0.097 55.999 55.803 0.165 0.000 0.905 148 Q CB 1.548 30.358 28.738 0.121 0.000 1.186 148 Q HN 0.767 nan 8.270 nan 0.000 0.399 149 A N 2.059 124.841 122.820 -0.063 0.000 2.527 149 A HA 0.738 5.058 4.320 -0.000 0.000 0.293 149 A C -0.868 176.648 177.584 -0.114 0.000 1.117 149 A CA -0.540 51.411 52.037 -0.143 0.000 0.723 149 A CB 2.103 21.069 19.000 -0.057 0.000 1.313 149 A HN 0.536 nan 8.150 nan 0.000 0.411 150 S N -0.409 115.269 115.700 -0.038 0.000 2.513 150 S HA 0.638 5.108 4.470 -0.000 0.000 0.299 150 S C -0.518 174.012 174.600 -0.116 0.000 1.087 150 S CA -0.257 57.974 58.200 0.052 0.000 1.012 150 S CB 1.441 64.773 63.200 0.220 0.000 1.044 150 S HN 1.141 nan 8.310 nan 0.000 0.485 151 S N 4.233 119.871 115.700 -0.103 0.000 2.404 151 S HA 0.314 4.784 4.470 -0.000 0.000 0.309 151 S C 1.050 175.586 174.600 -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 5.381 126.528 121.223 -0.126 0.000 2.189 152 L HA -0.027 4.312 4.340 -0.000 0.000 0.214 152 L C 1.836 178.652 176.870 -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 -0.134 0.000 0.900 152 L HN 0.720 nan 8.230 nan 0.000 0.436 153 L N -1.668 119.502 121.223 -0.089 0.000 2.478 153 L HA 0.029 4.368 4.340 -0.000 0.000 0.223 153 L C 2.093 178.931 176.870 -0.054 0.000 1.140 153 L CA 0.660 55.458 54.840 -0.069 0.000 0.842 153 L CB -0.628 41.394 42.059 -0.063 0.000 0.953 153 L HN 0.315 nan 8.230 nan 0.000 0.452 154 G N -1.230 107.539 108.800 -0.053 0.000 3.042 154 G HA2 0.261 4.221 3.960 -0.000 0.000 0.212 154 G HA3 0.261 4.221 3.960 -0.000 0.000 0.212 154 G C 1.268 176.149 174.900 -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 -0.347 108.430 108.800 -0.038 0.000 2.143 155 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 155 G HA3 -0.260 3.700 3.960 -0.000 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 0.681 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 0.688 5.028 4.340 -0.000 0.000 0.276 156 R C 0.700 177.021 176.300 0.035 0.000 0.979 156 R CA -0.949 55.162 56.100 0.018 0.000 0.928 156 R CB 1.349 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 1.791 123.044 121.223 0.050 0.000 2.638 157 L HA 0.311 4.651 4.340 -0.000 0.000 0.232 157 L C -0.001 176.884 176.870 0.025 0.000 1.099 157 L CA 0.688 55.568 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 -0.177 121.006 121.223 -0.067 0.000 3.186 158 L HA 0.343 4.683 4.340 -0.000 0.000 0.317 158 L C 0.638 177.497 176.870 -0.018 0.000 1.296 158 L CA -0.498 54.208 54.840 -0.223 0.000 0.870 158 L CB 0.978 42.827 42.059 -0.350 0.000 1.302 158 L HN -0.007 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 0.340 4.299 3.960 -0.000 0.000 0.246 159 G HA3 0.340 4.299 3.960 -0.000 0.000 0.246 159 G C -0.356 174.687 174.900 0.239 0.000 1.216 159 G CA -0.164 45.011 45.100 0.126 0.000 0.854 159 G HN 0.135 nan 8.290 nan 0.000 0.572 160 Q N 0.231 120.122 119.800 0.152 0.000 2.368 160 Q HA 0.493 4.833 4.340 -0.000 0.000 0.263 160 Q C -0.914 175.152 176.000 0.109 0.000 1.009 160 Q CA -0.328 55.574 55.803 0.164 0.000 0.818 160 Q CB 1.702 30.510 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 5.025 4.470 -0.000 0.000 0.278 161 S C -0.754 173.920 174.600 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 0.698 5.018 4.320 -0.000 0.000 0.298 162 A C 0.379 178.081 177.584 0.198 0.000 1.271 162 A CA -0.339 51.788 52.037 0.151 0.000 0.926 162 A CB -0.356 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 2.783 125.788 122.820 0.308 0.000 2.330 163 A HA 0.668 4.988 4.320 -0.000 0.000 0.327 163 A C 0.608 178.479 177.584 0.478 0.000 1.155 163 A CA -0.042 52.221 52.037 0.377 0.000 0.803 163 A CB 0.609 19.842 19.000 0.387 0.000 1.208 163 A HN 1.642 nan 8.150 nan 0.000 0.477 164 S N 0.966 116.927 115.700 0.434 0.000 2.593 164 S HA -0.038 4.432 4.470 -0.000 0.000 0.300 164 S C 1.079 175.918 174.600 0.398 0.000 1.267 164 S CA 0.081 58.466 58.200 0.309 0.000 1.065 164 S CB -0.314 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 4.850 123.594 118.600 0.240 0.000 2.466 165 c HA 0.044 4.614 4.570 -0.000 0.000 0.283 165 c C 2.156 176.329 174.090 0.138 0.000 1.472 165 c CA -0.019 56.419 56.329 0.183 0.000 1.765 165 c CB -1.941 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 -0.095 118.999 119.070 0.039 0.000 2.546 166 H HA 0.030 4.586 4.556 -0.000 0.000 0.277 166 H C 0.564 175.875 175.328 -0.028 0.000 1.004 166 H CA 0.787 56.820 56.048 -0.025 0.000 1.231 166 H CB -0.201 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 0.233 119.383 119.070 0.134 0.000 2.803 167 H HA 0.208 4.763 4.556 -0.000 0.000 0.330 167 H C 0.069 175.331 175.328 -0.110 0.000 1.057 167 H CA 0.015 55.956 56.048 -0.179 0.000 1.458 167 H CB 0.729 29.978 29.762 -0.854 0.000 1.470 167 H HN 0.151 nan 8.280 nan 0.000 0.560 168 A N 5.865 128.728 122.820 0.072 0.000 2.294 168 A HA 0.415 4.735 4.320 -0.000 0.000 0.316 168 A C -0.920 176.773 177.584 0.181 0.000 1.359 168 A CA -0.377 51.765 52.037 0.175 0.000 0.956 168 A CB -0.172 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 0.885 121.215 120.300 0.049 0.000 2.686 169 Y HA 0.571 5.121 4.550 -0.000 0.000 0.330 169 Y C 0.498 176.447 175.900 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 38.849 38.460 -0.903 0.000 1.333 169 Y HN 0.540 nan 8.280 nan 0.000 0.519 170 I N 1.131 121.852 120.570 0.251 0.000 2.575 170 I HA 0.305 4.475 4.170 -0.000 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 0.267 0.000 1.403 170 I CB 0.486 38.488 38.000 0.004 0.000 1.409 170 I HN 0.015 nan 8.210 nan 0.000 0.557 171 V N 6.895 126.979 119.914 0.284 0.000 2.487 171 V HA 0.440 4.560 4.120 -0.000 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 3.245 124.603 121.223 0.225 0.000 2.358 172 L HA 0.691 5.031 4.340 -0.000 0.000 0.268 172 L C -0.658 176.364 176.870 0.253 0.000 1.032 172 L CA -0.444 54.473 54.840 0.127 0.000 0.805 172 L CB 1.791 43.796 42.059 -0.090 0.000 1.253 172 L HN 0.564 nan 8.230 nan 0.000 0.452 173 c N 2.145 120.872 118.600 0.211 0.000 2.397 173 c HA 0.545 5.115 4.570 -0.000 0.000 0.325 173 c C -0.281 174.097 174.090 0.479 0.000 1.201 173 c CA -0.630 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 2.523 123.357 120.570 0.440 0.000 2.377 174 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 174 I C 0.288 176.396 176.117 -0.015 0.000 0.987 174 I CA -0.180 61.287 61.300 0.279 0.000 1.185 174 I CB 1.003 39.243 38.000 0.400 0.000 1.341 174 I HN 0.729 nan 8.210 nan 0.000 0.455 175 E N 6.134 126.126 120.200 -0.346 0.000 2.299 175 E HA -0.021 4.329 4.350 -0.000 0.000 0.272 175 E C 0.855 177.237 176.600 -0.363 0.000 1.043 175 E CA -0.030 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 3.007 121.524 118.700 -0.304 0.000 2.512 176 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 176 N C -0.727 174.648 175.510 -0.224 0.000 1.073 176 N CA 0.819 53.727 53.050 -0.236 0.000 0.911 176 N CB 0.210 38.609 38.487 -0.147 0.000 0.964 176 N HN 0.320 nan 8.380 nan 0.000 0.447 177 S N -1.208 114.381 115.700 -0.186 0.000 2.580 177 S HA 0.325 4.795 4.470 -0.000 0.000 0.281 177 S C -0.899 173.671 174.600 -0.049 0.000 1.129 177 S CA -1.104 57.030 58.200 -0.111 0.000 0.862 177 S CB 0.397 63.541 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 4.527 4.527 -0.000 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