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_B 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 3.304 118.837 115.700 -0.278 0.000 2.616 2 S HA 0.441 4.911 4.470 0.000 0.000 0.276 2 S C -1.420 172.983 174.600 -0.329 0.000 1.159 2 S CA -0.837 57.249 58.200 -0.189 0.000 1.000 2 S CB 1.867 65.003 63.200 -0.107 0.000 1.117 2 S HN 0.577 nan 8.310 nan 0.000 0.464 3 H N 1.440 120.594 119.070 0.139 0.000 2.834 3 H HA 0.624 5.180 4.556 0.000 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 31.774 29.762 0.328 0.000 1.820 3 H HN 0.608 nan 8.280 nan 0.000 0.558 4 R N 0.184 120.761 120.500 0.128 0.000 2.643 4 R HA 0.131 4.471 4.340 0.000 0.000 0.272 4 R C 0.615 176.934 176.300 0.033 0.000 0.995 4 R CA -0.564 55.493 56.100 -0.072 0.000 1.032 4 R CB 1.093 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 1.421 121.882 120.400 0.101 0.000 2.097 5 D HA -0.165 4.475 4.640 0.000 0.000 0.195 5 D C 1.319 177.746 176.300 0.210 0.000 0.989 5 D CA 1.687 55.851 54.000 0.273 0.000 0.827 5 D CB 0.022 40.980 40.800 0.263 0.000 0.966 5 D HN 0.510 nan 8.370 nan 0.000 0.456 6 F N -0.003 120.005 119.950 0.096 0.000 2.804 6 F HA 0.284 4.812 4.527 0.001 0.000 0.303 6 F C 0.738 176.512 175.800 -0.044 0.000 1.154 6 F CA -0.194 57.823 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 -0.268 nan 8.300 nan 0.000 0.568 7 Q N 2.552 122.083 119.800 -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 53.238 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 -0.119 62.041 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 2.283 121.666 119.914 -0.885 0.000 3.098 9 V HA 0.358 4.478 4.120 0.000 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 -0.517 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 -0.122 0.000 2.385 10 L HA 0.634 4.974 4.340 0.000 0.000 0.273 10 L C -1.242 175.602 176.870 -0.042 0.000 0.990 10 L CA -0.724 54.114 54.840 -0.002 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 3.118 122.241 119.070 0.088 0.000 2.473 11 H HA 0.432 4.988 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 -0.342 55.807 56.048 0.169 0.000 1.280 11 H CB 1.706 31.630 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 4.747 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 0.399 42.433 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 1.846 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 3.821 126.361 122.820 -0.466 0.000 2.302 14 A HA 0.780 5.100 4.320 0.000 0.000 0.285 14 A C -0.286 177.215 177.584 -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 19.238 19.000 -0.277 0.000 1.067 14 A HN 0.819 nan 8.150 nan 0.000 0.489 15 L N 1.219 122.531 121.223 0.148 0.000 2.464 15 L HA 0.071 4.411 4.340 0.000 0.000 0.264 15 L C 1.063 178.174 176.870 0.403 0.000 1.199 15 L CA -0.590 54.444 54.840 0.323 0.000 0.818 15 L CB 0.328 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 -0.036 175.554 175.510 0.133 0.000 1.041 16 N CA 0.544 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 0.387 123.266 122.820 0.098 0.000 2.498 17 A HA 0.643 4.963 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 0.497 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 63.268 63.100 0.166 0.000 0.784 18 P CB 0.539 32.294 31.700 0.093 0.000 0.923 19 L N 0.771 122.183 121.223 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 -0.808 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 0.652 116.555 115.700 0.338 0.000 2.671 20 S HA 0.311 4.781 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 0.358 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 0.053 108.850 108.800 -0.006 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 0.591 109.370 108.800 -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 1.588 177.930 176.300 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 4.187 4.340 0.000 0.000 0.447 24 R C 0.392 176.714 176.300 0.037 0.000 1.035 24 R CA 0.513 56.635 56.100 0.036 0.000 1.289 24 R CB -1.601 28.726 30.300 0.045 0.000 1.906 24 R HN 0.713 nan 8.270 nan 0.000 0.540 25 G N -0.884 107.957 108.800 0.068 0.000 2.434 25 G HA2 -0.126 3.834 3.960 0.000 0.000 0.671 25 G HA3 -0.126 3.834 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 0.365 121.005 120.570 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 -0.222 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 4.211 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 1.601 57.726 56.100 0.042 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 -0.327 108.517 108.800 0.074 0.000 2.403 28 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 28 G HA3 -0.155 3.805 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 0.609 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 0.975 123.860 122.820 0.109 0.000 1.929 29 A HA 0.016 4.336 4.320 0.000 0.000 0.216 29 A C 2.067 179.738 177.584 0.144 0.000 1.176 29 A CA 1.893 53.986 52.037 0.094 0.000 0.628 29 A CB -0.331 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 -0.984 119.508 120.400 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 1.454 121.449 119.950 0.076 0.000 2.234 31 F HA -0.094 4.433 4.527 0.000 0.000 0.299 31 F C 2.301 178.210 175.800 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 -1.306 118.544 119.800 0.085 0.000 2.172 32 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 32 Q C 2.391 178.373 176.000 -0.030 0.000 0.964 32 Q CA 1.532 57.326 55.803 -0.015 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 -0.147 118.507 118.600 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 0.244 56.646 56.329 0.121 0.000 1.752 33 c CB -1.071 41.636 42.510 0.327 0.000 1.959 33 c HN 0.568 nan 8.230 nan 0.000 0.500 34 F N 1.811 121.665 119.950 -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 59.686 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 0.206 119.729 119.800 -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 2.392 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 -0.102 119.372 119.800 -0.543 0.000 2.135 36 Q HA -0.191 4.150 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 2.128 124.103 122.820 -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 1.630 52.900 52.037 -1.278 0.000 0.616 37 A CB -0.483 17.923 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 0.400 4.740 4.340 0.000 0.000 0.199 38 R C 1.597 177.696 176.300 -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 0.292 nan 8.270 nan 0.000 0.481 39 A N 1.385 123.994 122.820 -0.351 0.000 2.067 39 A HA 0.032 4.352 4.320 0.000 0.000 0.217 39 A C 1.856 179.338 177.584 -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 -4.703 115.098 119.914 -0.188 0.000 3.319 40 V HA 0.584 4.704 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 0.900 109.621 108.800 -0.130 0.000 2.179 41 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 41 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 41 G C 0.035 174.875 174.900 -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 0.882 122.026 121.223 -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 0.283 nan 8.230 nan 0.000 0.473 43 A N 3.627 126.434 122.820 -0.022 0.000 2.239 43 A HA 0.146 4.466 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 -0.925 107.926 108.800 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 -0.214 114.259 114.554 -0.136 0.000 2.832 45 T HA 0.485 4.835 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 2.447 122.466 119.950 0.115 0.000 2.420 46 F HA 0.568 5.095 4.527 0.000 0.000 0.342 46 F C 1.065 176.966 175.800 0.167 0.000 1.113 46 F CA -0.917 57.176 58.000 0.156 0.000 1.059 46 F CB 1.457 40.575 39.000 0.198 0.000 1.128 46 F HN 0.269 nan 8.300 nan 0.000 0.475 47 R N 1.570 122.242 120.500 0.287 0.000 2.807 47 R HA 0.737 5.078 4.340 0.000 0.000 0.276 47 R C -0.838 175.638 176.300 0.293 0.000 0.979 47 R CA -1.379 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 2.403 125.368 122.820 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 52.248 52.037 0.232 0.000 0.768 48 A CB -0.309 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 4.674 124.732 119.950 0.180 0.000 2.651 49 F HA 0.530 5.058 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 58.214 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 2.190 123.436 121.223 0.039 0.000 2.568 50 L HA 0.341 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 -0.993 53.866 54.840 0.032 0.000 0.854 50 L CB 2.265 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 0.236 116.131 115.700 0.324 0.000 2.462 51 S HA 0.722 5.192 4.470 0.000 0.000 0.294 51 S C -0.446 174.466 174.600 0.520 0.000 1.144 51 S CA -0.421 57.983 58.200 0.339 0.000 1.088 51 S CB 1.096 64.487 63.200 0.319 0.000 1.009 51 S HN 0.648 nan 8.310 nan 0.000 0.484 52 S N 3.946 119.852 115.700 0.343 0.000 2.806 52 S HA 0.512 4.982 4.470 0.000 0.000 0.315 52 S C 1.085 175.795 174.600 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 0.163 0.000 1.240 52 S HN 0.728 nan 8.310 nan 0.000 0.552 53 R N -0.406 120.087 120.500 -0.012 0.000 2.113 53 R HA -0.061 4.280 4.340 0.000 0.000 0.244 53 R C 1.039 177.417 176.300 0.131 0.000 1.142 53 R CA 1.990 58.156 56.100 0.110 0.000 0.953 53 R CB -0.696 29.594 30.300 -0.017 0.000 0.860 53 R HN 0.765 nan 8.270 nan 0.000 0.438 54 L N 0.334 121.608 121.223 0.086 0.000 2.769 54 L HA 0.189 4.529 4.340 0.000 0.000 0.240 54 L C -0.068 176.847 176.870 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 42.579 42.059 0.045 0.000 1.258 54 L HN 0.283 nan 8.230 nan 0.000 0.513 55 Q N -1.961 117.899 119.800 0.101 0.000 2.462 55 Q HA 0.462 4.802 4.340 0.000 0.000 0.285 55 Q C -1.800 174.263 176.000 0.106 0.000 1.035 55 Q CA -1.005 54.852 55.803 0.092 0.000 0.799 55 Q CB 2.060 30.849 28.738 0.085 0.000 1.452 55 Q HN -0.159 nan 8.270 nan 0.000 0.404 56 D N 1.298 121.745 120.400 0.078 0.000 2.217 56 D HA 0.179 4.819 4.640 0.000 0.000 0.248 56 D C 0.490 176.806 176.300 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 1.813 123.005 121.223 -0.053 0.000 2.079 57 L HA -0.185 4.155 4.340 0.000 0.000 0.210 57 L C 1.769 178.542 176.870 -0.161 0.000 1.081 57 L CA 1.745 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 0.143 120.148 120.300 -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 1.961 59.829 58.100 -0.387 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 4.476 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 0.227 58.464 58.200 0.063 0.000 0.961 59 S CB -0.345 62.907 63.200 0.088 0.000 0.784 59 S HN 0.317 nan 8.310 nan 0.000 0.519 60 I N 0.693 121.282 120.570 0.032 0.000 2.400 60 I HA 0.065 4.235 4.170 0.000 0.000 0.248 60 I C 0.985 176.974 176.117 -0.212 0.000 1.109 60 I CA 0.450 61.737 61.300 -0.022 0.000 1.425 60 I CB -0.976 37.088 38.000 0.107 0.000 1.094 60 I HN 0.092 nan 8.210 nan 0.000 0.425 61 V N 3.738 123.354 119.914 -0.496 0.000 2.530 61 V HA 0.128 4.249 4.120 0.000 0.000 0.282 61 V C 0.804 176.653 176.094 -0.409 0.000 1.048 61 V CA -0.697 61.194 62.300 -0.682 0.000 0.997 61 V CB 0.856 31.800 31.823 -1.464 0.000 0.987 61 V HN 0.445 nan 8.190 nan 0.000 0.477 62 R N 4.562 124.900 120.500 -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 2.715 58.796 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 0.197 123.004 122.820 -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 1.901 53.935 52.037 -0.005 0.000 0.653 64 A CB -0.111 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 -1.724 118.644 120.400 -0.052 0.000 2.462 65 D HA 0.144 4.784 4.640 0.000 0.000 0.221 65 D C 1.425 177.671 176.300 -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 0.284 120.755 120.500 -0.048 0.000 2.206 66 R HA 0.216 4.556 4.340 0.000 0.000 0.198 66 R C 1.850 178.248 176.300 0.164 0.000 0.986 66 R CA 0.455 56.579 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 0.223 123.109 122.820 0.109 0.000 2.095 67 A HA 0.306 4.626 4.320 0.000 0.000 0.212 67 A C 1.733 179.369 177.584 0.086 0.000 1.162 67 A CA 1.062 53.167 52.037 0.114 0.000 0.753 67 A CB 0.241 19.294 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 4.755 4.320 0.000 0.000 0.202 68 A C 0.566 178.156 177.584 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 18.714 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 4.182 4.120 0.000 0.000 0.294 69 V C -2.302 173.770 176.094 -0.037 0.000 0.994 69 V CA -0.397 61.861 62.300 -0.071 0.000 1.169 69 V CB -0.627 31.144 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 -0.431 176.842 177.300 -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 3.838 124.435 120.570 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 -0.635 60.711 61.300 0.076 0.000 1.269 71 I CB 0.251 38.423 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 4.832 4.120 0.000 0.000 0.318 72 V C -0.057 175.981 176.094 -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 0.246 4.986 4.740 0.000 0.000 0.287 73 N C 0.581 176.282 175.510 0.318 0.000 1.262 73 N CA -0.466 52.653 53.050 0.114 0.000 0.980 73 N CB 0.458 38.992 38.487 0.078 0.000 1.163 73 N HN 0.771 nan 8.380 nan 0.000 0.592 74 L N -1.188 120.228 121.223 0.323 0.000 2.349 74 L HA 0.006 4.346 4.340 0.000 0.000 0.220 74 L C 1.109 178.214 176.870 0.392 0.000 1.130 74 L CA 1.671 56.709 54.840 0.330 0.000 0.791 74 L CB -0.313 41.838 42.059 0.154 0.000 0.918 74 L HN 0.441 nan 8.230 nan 0.000 0.444 75 K N -0.549 120.043 120.400 0.320 0.000 2.374 75 K HA 0.119 4.440 4.320 0.000 0.000 0.196 75 K C 0.113 176.827 176.600 0.190 0.000 1.023 75 K CA 0.473 56.868 56.287 0.181 0.000 1.103 75 K CB 0.064 32.663 32.500 0.166 0.000 0.848 75 K HN 0.297 nan 8.250 nan 0.000 0.528 76 D N 0.333 120.904 120.400 0.285 0.000 2.981 76 D HA -0.152 4.489 4.640 0.000 0.000 0.203 76 D C -0.409 175.931 176.300 0.067 0.000 1.049 76 D CA 0.732 54.858 54.000 0.210 0.000 1.003 76 D CB -0.914 40.031 40.800 0.241 0.000 1.085 76 D HN 0.381 nan 8.370 nan 0.000 0.432 77 E N 0.246 120.484 120.200 0.063 0.000 2.383 77 E HA 0.289 4.639 4.350 0.000 0.000 0.264 77 E C 0.391 176.957 176.600 -0.057 0.000 1.050 77 E CA -0.636 55.766 56.400 0.004 0.000 0.896 77 E CB 1.015 30.725 29.700 0.017 0.000 0.982 77 E HN 0.063 nan 8.360 nan 0.000 0.424 78 L N 3.808 124.981 121.223 -0.083 0.000 2.410 78 L HA 0.025 4.365 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 0.748 55.514 54.840 -0.123 0.000 0.855 78 L CB 0.296 42.292 42.059 -0.104 0.000 1.129 78 L HN 0.660 nan 8.230 nan 0.000 0.463 79 L N 3.791 124.855 121.223 -0.264 0.000 2.590 79 L HA 0.332 4.672 4.340 0.000 0.000 0.181 79 L C -0.446 175.883 176.870 -0.902 0.000 1.134 79 L CA 0.047 54.544 54.840 -0.572 0.000 0.850 79 L CB 0.149 41.952 42.059 -0.426 0.000 1.172 79 L HN 0.392 nan 8.230 nan 0.000 0.498 80 F N -0.354 119.560 119.950 -0.059 0.000 2.565 80 F HA 0.377 4.904 4.527 -0.000 0.000 0.313 80 F C -1.665 174.122 175.800 -0.023 0.000 1.091 80 F CA -1.989 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 -0.098 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 0.390 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 4.622 4.470 0.000 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 0.136 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 1.992 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 0.334 120.782 120.200 0.413 0.000 2.077 84 E HA -0.187 4.163 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 1.427 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 1.240 124.124 122.820 0.107 0.000 1.908 85 A HA -0.193 4.128 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 1.014 53.073 52.037 0.038 0.000 0.627 85 A CB -0.695 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 -1.720 119.347 121.223 -0.261 0.000 1.989 86 L HA -0.134 4.206 4.340 0.000 0.000 0.211 86 L C 1.073 177.471 176.870 -0.787 0.000 1.071 86 L CA 1.488 55.866 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 -0.577 119.187 119.950 -0.310 0.000 2.949 87 F HA 0.074 4.601 4.527 0.000 0.000 0.291 87 F C 1.834 177.538 175.800 -0.160 0.000 1.214 87 F CA 0.102 57.953 58.000 -0.248 0.000 1.381 87 F CB -0.400 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 4.874 4.470 0.000 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 63.602 63.200 -0.014 0.000 0.789 88 S HN 0.549 nan 8.310 nan 0.000 0.513 89 G N 0.428 109.193 108.800 -0.058 0.000 2.205 89 G HA2 -0.188 3.773 3.960 0.000 0.000 0.180 89 G HA3 -0.188 3.773 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 0.798 58.970 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 -0.078 120.064 120.200 -0.097 0.000 2.637 91 E HA -0.183 4.167 4.350 0.000 0.000 0.265 91 E C 0.438 176.966 176.600 -0.120 0.000 1.073 91 E CA 0.168 56.502 56.400 -0.111 0.000 0.778 91 E CB -2.063 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 0.642 109.341 108.800 -0.168 0.000 2.363 92 G HA2 -0.244 3.716 3.960 0.000 0.000 0.286 92 G HA3 -0.244 3.716 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 0.794 178.132 177.300 0.063 0.000 1.222 93 P CA 0.017 63.161 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 3.664 124.890 121.223 0.005 0.000 2.477 94 L HA 0.113 4.454 4.340 0.000 0.000 0.272 94 L C 1.427 178.224 176.870 -0.121 0.000 1.157 94 L CA -0.006 54.769 54.840 -0.108 0.000 0.889 94 L CB 0.006 42.004 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 0.199 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 2.451 111.197 108.800 -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 -0.033 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 0.151 122.880 122.820 -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 0.375 52.296 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 1.573 121.900 120.500 -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 55.198 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 4.590 4.170 0.000 0.000 0.298 100 I C -0.721 175.019 176.117 -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 2.733 122.550 119.950 -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 1.148 116.821 115.700 -0.045 0.000 2.624 102 S HA 0.264 4.735 4.470 0.000 0.000 0.263 102 S C 0.925 175.479 174.600 -0.077 0.000 1.287 102 S CA -0.475 57.669 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 1.767 121.717 119.950 -0.000 0.000 2.154 103 F HA -0.092 4.435 4.527 0.000 0.000 0.301 103 F C 2.103 177.873 175.800 -0.051 0.000 1.087 103 F CA 1.837 59.793 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 -1.139 119.359 120.400 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 0.755 54.803 54.000 0.079 0.000 0.871 104 D CB -0.496 40.345 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 3.656 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 0.004 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 0.330 4.650 4.320 0.000 0.000 0.275 106 K C -0.518 176.262 176.600 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 4.649 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 53.927 54.000 0.014 0.000 0.895 107 D CB 0.863 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 4.722 124.365 119.914 -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 1.168 62.973 62.300 -0.824 0.000 1.057 108 V CB -0.376 30.808 31.823 -1.064 0.000 0.653 108 V HN 0.646 nan 8.190 nan 0.000 0.450 109 L N 0.642 121.708 121.223 -0.263 0.000 2.478 109 L HA 0.030 4.370 4.340 0.000 0.000 0.223 109 L C 1.824 178.668 176.870 -0.042 0.000 1.140 109 L CA 1.385 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 -1.855 118.652 120.500 0.010 0.000 2.615 110 R HA 0.211 4.551 4.340 0.000 0.000 0.448 110 R C -0.172 176.211 176.300 0.139 0.000 1.009 110 R CA -0.422 55.712 56.100 0.057 0.000 1.111 110 R CB -0.041 30.270 30.300 0.018 0.000 1.461 110 R HN 0.065 nan 8.270 nan 0.000 0.587 111 H N 1.978 121.142 119.070 0.157 0.000 2.689 111 H HA 0.262 4.818 4.556 0.000 0.000 0.346 111 H C -2.035 173.451 175.328 0.264 0.000 1.037 111 H CA -2.097 54.088 56.048 0.228 0.000 1.234 111 H CB 2.597 32.564 29.762 0.343 0.000 1.572 111 H HN -0.128 nan 8.280 nan 0.000 0.524 112 P HA -0.134 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 0.921 64.048 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 -2.032 112.712 114.554 0.317 0.000 2.962 113 T HA -0.079 4.271 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 62.801 62.100 -0.151 0.000 1.127 113 T CB -0.198 68.317 68.868 -0.590 0.000 0.883 113 T HN 0.257 nan 8.240 nan 0.000 0.493 114 W N 1.539 122.924 121.300 0.141 0.000 2.406 114 W HA 0.301 4.962 4.660 0.001 0.000 0.308 114 W C -2.506 174.057 176.519 0.074 0.000 0.965 114 W CA -2.426 54.976 57.345 0.094 0.000 1.589 114 W CB 0.782 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 1.765 64.945 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 0.611 120.517 119.800 0.175 0.000 2.331 116 Q HA 0.144 4.484 4.340 0.000 0.000 0.257 116 Q C -0.025 176.012 176.000 0.062 0.000 0.957 116 Q CA -0.194 55.692 55.803 0.139 0.000 0.923 116 Q CB 0.985 29.900 28.738 0.295 0.000 1.212 116 Q HN 0.094 nan 8.270 nan 0.000 0.443 117 K N 1.931 122.301 120.400 -0.050 0.000 3.006 117 K HA 0.269 4.589 4.320 0.000 0.000 0.262 117 K C -0.294 176.141 176.600 -0.275 0.000 1.289 117 K CA -0.088 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 -0.322 115.078 115.700 -0.500 0.000 2.638 118 S HA 0.591 5.061 4.470 0.000 0.000 0.302 118 S C -0.443 173.845 174.600 -0.521 0.000 1.096 118 S CA -0.756 57.002 58.200 -0.736 0.000 0.953 118 S CB 2.368 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 1.296 121.019 119.914 -0.318 0.000 2.540 119 V HA 0.387 4.507 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 -0.716 61.560 62.300 -0.040 0.000 0.873 119 V CB 1.460 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 4.242 125.655 121.300 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 -0.112 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 -0.403 118.976 119.070 0.516 0.000 3.580 121 H HA 0.219 4.775 4.556 0.000 0.000 0.245 121 H C 1.638 177.213 175.328 0.412 0.000 1.015 121 H CA -0.111 56.129 56.048 0.320 0.000 1.113 121 H CB -0.163 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 0.827 110.008 108.800 0.634 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 -0.158 175.002 174.900 0.433 0.000 1.014 122 G CA 0.907 46.363 45.100 0.592 0.000 0.812 122 G HN 0.688 nan 8.290 nan 0.000 0.508 123 S N -0.340 115.680 115.700 0.534 0.000 2.634 123 S HA 0.639 5.109 4.470 0.000 0.000 0.296 123 S C -0.220 174.518 174.600 0.229 0.000 1.104 123 S CA -0.338 58.032 58.200 0.282 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 0.539 120.994 120.400 0.091 0.000 2.451 124 D HA 0.263 4.903 4.640 0.000 0.000 0.259 124 D C -1.902 174.409 176.300 0.017 0.000 1.201 124 D CA -1.715 52.320 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 -0.168 177.141 177.300 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 0.885 176.364 175.510 -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 38.349 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 -0.361 120.082 120.500 -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 -0.706 175.554 176.300 -0.068 0.000 1.061 129 R CA 0.028 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 -0.651 54.020 54.840 -0.280 0.000 0.879 130 L CB 1.848 43.832 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 0.766 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 0.738 120.703 120.200 -0.392 0.000 2.479 132 E HA 0.193 4.543 4.350 0.000 0.000 0.193 132 E C 0.593 177.099 176.600 -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 30.192 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 4.619 4.470 0.000 0.000 0.153 133 S C -1.191 173.361 174.600 -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 -1.271 118.801 120.300 -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 2.617 120.834 118.600 -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 -0.497 0.000 1.385 135 c CA 1.422 57.425 56.329 -0.544 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 -1.415 118.610 120.200 -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 0.899 57.149 56.400 -0.250 0.000 0.707 136 E CB -1.082 28.525 29.700 -0.154 0.000 1.150 136 E HN 0.957 nan 8.360 nan 0.000 0.362 137 T N -0.819 113.050 114.554 -1.142 0.000 3.970 137 T HA -0.231 4.119 4.350 0.000 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 -0.835 120.254 121.300 -0.351 0.000 6.562 138 W HA -0.239 4.421 4.660 0.000 0.000 0.418 138 W C 0.911 177.312 176.519 -0.196 0.000 1.645 138 W CA 0.308 57.490 57.345 -0.272 0.000 1.086 138 W CB -1.388 27.934 29.460 -0.230 0.000 2.865 138 W HN 0.341 nan 8.180 nan 0.000 1.517 139 R N -1.128 119.312 120.500 -0.100 0.000 2.435 139 R HA 0.190 4.530 4.340 0.000 0.000 0.221 139 R C 0.830 177.083 176.300 -0.079 0.000 0.885 139 R CA 0.865 56.922 56.100 -0.072 0.000 1.018 139 R CB 1.032 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 4.644 4.350 0.000 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 2.112 122.200 120.200 -0.187 0.000 2.968 141 E HA 0.529 4.879 4.350 0.000 0.000 0.202 141 E C 0.060 176.408 176.600 -0.419 0.000 0.979 141 E CA -0.736 55.489 56.400 -0.291 0.000 1.192 141 E CB 0.407 29.887 29.700 -0.367 0.000 1.059 141 E HN 0.549 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 4.605 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 -1.317 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 1.332 178.676 177.300 0.074 0.000 1.144 143 P CA 1.841 65.015 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 -1.237 114.497 115.700 0.056 0.000 2.436 144 S HA 0.198 4.668 4.470 0.000 0.000 0.228 144 S C 1.272 175.892 174.600 0.033 0.000 1.014 144 S CA 0.213 58.436 58.200 0.039 0.000 0.950 144 S CB -0.823 62.393 63.200 0.026 0.000 0.784 144 S HN 0.168 nan 8.310 nan 0.000 0.504 145 A N 2.062 124.894 122.820 0.021 0.000 2.313 145 A HA 0.610 4.930 4.320 0.000 0.000 0.261 145 A C 0.512 178.119 177.584 0.037 0.000 1.090 145 A CA -0.002 52.036 52.037 0.001 0.000 0.807 145 A CB 0.242 19.215 19.000 -0.044 0.000 1.055 145 A HN 0.574 nan 8.150 nan 0.000 0.492 146 T N -1.898 112.672 114.554 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 70.674 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 4.524 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 -1.065 174.104 174.900 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 4.895 4.340 0.000 0.000 0.262 148 Q C 0.070 176.082 176.000 0.020 0.000 0.981 148 Q CA 0.096 55.998 55.803 0.165 0.000 0.905 148 Q CB 1.549 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 5.058 4.320 0.000 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 2.103 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 -0.409 115.268 115.700 -0.038 0.000 2.513 150 S HA 0.638 5.108 4.470 0.000 0.000 0.299 150 S C -0.520 174.011 174.600 -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 1.142 nan 8.310 nan 0.000 0.485 151 S N 4.235 119.873 115.700 -0.103 0.000 2.404 151 S HA 0.314 4.784 4.470 0.000 0.000 0.309 151 S C 1.050 175.587 174.600 -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 4.313 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 -0.135 0.000 0.900 152 L HN 0.720 nan 8.230 nan 0.000 0.436 153 L N -1.668 119.501 121.223 -0.089 0.000 2.478 153 L HA 0.029 4.369 4.340 0.000 0.000 0.223 153 L C 2.093 178.930 176.870 -0.054 0.000 1.140 153 L CA 0.660 55.459 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 -1.230 107.538 108.800 -0.053 0.000 3.042 154 G HA2 0.262 4.222 3.960 0.000 0.000 0.212 154 G HA3 0.262 4.222 3.960 0.000 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 -0.347 108.430 108.800 -0.038 0.000 2.143 155 G HA2 -0.260 3.701 3.960 0.000 0.000 0.248 155 G HA3 -0.260 3.701 3.960 0.000 0.000 0.248 155 G C 0.337 175.227 174.900 -0.016 0.000 0.991 155 G CA 0.221 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 0.688 5.028 4.340 0.000 0.000 0.276 156 R C 0.699 177.020 176.300 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 1.793 123.046 121.223 0.050 0.000 2.638 157 L HA 0.311 4.651 4.340 0.000 0.000 0.232 157 L C -0.002 176.883 176.870 0.025 0.000 1.099 157 L CA 0.688 55.567 54.840 0.065 0.000 0.883 157 L CB 0.485 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 4.684 4.340 0.000 0.000 0.317 158 L C 0.637 177.496 176.870 -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 4.300 3.960 0.000 0.000 0.246 159 G HA3 0.340 4.300 3.960 0.000 0.000 0.246 159 G C -0.357 174.687 174.900 0.239 0.000 1.216 159 G CA -0.164 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 0.232 120.123 119.800 0.152 0.000 2.368 160 Q HA 0.494 4.834 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 -0.755 173.919 174.600 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 64.874 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 5.019 4.320 0.000 0.000 0.298 162 A C 0.378 178.081 177.584 0.198 0.000 1.271 162 A CA -0.339 51.788 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 2.783 125.788 122.820 0.308 0.000 2.330 163 A HA 0.668 4.989 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 -0.037 4.433 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 -0.313 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 4.848 123.592 118.600 0.240 0.000 2.466 165 c HA 0.044 4.615 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 -0.020 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 -0.095 118.998 119.070 0.040 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 56.819 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 0.207 4.764 4.556 0.000 0.000 0.330 167 H C 0.069 175.331 175.328 -0.109 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 18.924 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 5.122 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 38.848 38.460 -0.903 0.000 1.333 169 Y HN 0.539 nan 8.280 nan 0.000 0.519 170 I N 1.132 121.852 120.570 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 0.266 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 6.895 126.980 119.914 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 3.244 124.602 121.223 0.224 0.000 2.358 172 L HA 0.691 5.031 4.340 0.000 0.000 0.268 172 L C -0.657 176.365 176.870 0.253 0.000 1.032 172 L CA -0.443 54.473 54.840 0.127 0.000 0.805 172 L CB 1.790 43.794 42.059 -0.091 0.000 1.253 172 L HN 0.564 nan 8.230 nan 0.000 0.452 173 c N 2.144 120.871 118.600 0.211 0.000 2.381 173 c HA 0.545 5.116 4.570 0.000 0.000 0.328 173 c C -0.281 174.096 174.090 0.479 0.000 1.190 173 c CA -0.631 55.950 56.329 0.419 0.000 1.369 173 c CB 0.892 43.727 42.510 0.542 0.000 2.029 173 c HN 0.495 nan 8.230 nan 0.000 0.448 174 I N 2.521 123.355 120.570 0.440 0.000 2.377 174 I HA 0.363 4.534 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 -0.181 61.287 61.300 0.279 0.000 1.185 174 I CB 1.004 39.245 38.000 0.400 0.000 1.341 174 I HN 0.729 nan 8.210 nan 0.000 0.455 175 E N 6.132 126.125 120.200 -0.346 0.000 2.299 175 E HA -0.021 4.330 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 -0.726 174.650 175.510 -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 38.609 38.487 -0.147 0.000 0.964 176 N HN 0.320 nan 8.380 nan 0.000 0.447 177 S N -1.210 114.379 115.700 -0.186 0.000 2.580 177 S HA 0.325 4.796 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 -0.110 0.000 0.862 177 S CB 0.398 63.542 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 0.001 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