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 2fyn_1_I DATA FIRST_RESID 9 DATA SEQUENCE GTRRDFLYYA TAGAGAVATG AAVWPLINQM NPSADVQALA SIFVDVSSVE DATA SEQUENCE PGVQLTVKFL GKPIFIRRRT EADIELGRSV QLGQLVDTNA RNANIDAGAE DATA SEQUENCE ATDQNRTLDE AGEWLVMWGV CTHLGcSPIG GVSGDFGGWF CPcHGSHYDS DATA SEQUENCE AGRIRKGPAP ENLPIPLAKF IDETTIQLG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.867 174.900 -0.055 0.000 0.946 9 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 10 T N -1.866 112.648 114.554 -0.067 0.000 2.843 10 T HA 0.590 4.940 4.350 -0.000 0.000 0.302 10 T C 0.398 175.068 174.700 -0.049 0.000 1.232 10 T CA -0.480 61.580 62.100 -0.065 0.000 1.009 10 T CB 2.292 71.103 68.868 -0.094 0.000 1.254 10 T HN 0.927 nan 8.240 nan 0.000 0.504 11 R N 0.453 120.941 120.500 -0.020 0.000 2.362 11 R HA 0.258 4.597 4.340 -0.000 0.000 0.227 11 R C 1.259 177.624 176.300 0.108 0.000 0.905 11 R CA -0.069 56.055 56.100 0.041 0.000 1.067 11 R CB -0.542 29.765 30.300 0.012 0.000 1.078 11 R HN 0.589 nan 8.270 nan 0.000 0.516 12 R N 1.113 121.603 120.500 -0.016 0.000 2.173 12 R HA 0.011 4.351 4.340 -0.000 0.000 0.208 12 R C 1.186 177.307 176.300 -0.298 0.000 1.035 12 R CA 1.490 57.526 56.100 -0.107 0.000 1.004 12 R CB -0.455 29.732 30.300 -0.188 0.000 0.917 12 R HN 0.207 nan 8.270 nan 0.000 0.462 13 D N -0.978 119.264 120.400 -0.263 0.000 2.317 13 D HA -0.118 4.521 4.640 -0.000 0.000 0.211 13 D C 1.327 177.440 176.300 -0.312 0.000 0.966 13 D CA 0.610 54.393 54.000 -0.363 0.000 0.876 13 D CB -0.015 40.595 40.800 -0.317 0.000 0.927 13 D HN 0.299 nan 8.370 nan 0.000 0.519 14 F N 0.159 119.983 119.950 -0.210 0.000 2.149 14 F HA 0.029 4.555 4.527 -0.000 0.000 0.294 14 F C 1.770 177.606 175.800 0.059 0.000 1.095 14 F CA 0.549 58.488 58.000 -0.102 0.000 1.276 14 F CB -0.586 38.384 39.000 -0.051 0.000 1.023 14 F HN -0.013 nan 8.300 nan 0.000 0.480 15 L N 0.123 121.242 121.223 -0.173 0.000 2.012 15 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 15 L C 1.768 178.665 176.870 0.045 0.000 1.073 15 L CA 1.822 56.574 54.840 -0.146 0.000 0.748 15 L CB -1.387 40.780 42.059 0.181 0.000 0.891 15 L HN 0.233 nan 8.230 nan 0.000 0.431 16 Y N -1.678 118.576 120.300 -0.078 0.000 2.665 16 Y HA -0.125 4.425 4.550 -0.000 0.000 0.320 16 Y C 1.126 177.196 175.900 0.283 0.000 1.204 16 Y CA 0.281 58.415 58.100 0.057 0.000 1.315 16 Y CB -0.765 37.745 38.460 0.084 0.000 1.033 16 Y HN 0.286 nan 8.280 nan 0.000 0.509 17 Y N -2.643 117.603 120.300 -0.090 0.000 2.723 17 Y HA 0.354 4.903 4.550 -0.000 0.000 0.272 17 Y C 2.162 177.927 175.900 -0.225 0.000 1.142 17 Y CA -0.152 57.871 58.100 -0.129 0.000 1.217 17 Y CB -0.720 37.678 38.460 -0.102 0.000 1.391 17 Y HN -0.070 nan 8.280 nan 0.000 0.479 18 A N -0.609 122.034 122.820 -0.295 0.000 2.019 18 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 18 A C 2.136 179.630 177.584 -0.151 0.000 1.164 18 A CA 2.352 54.191 52.037 -0.331 0.000 0.644 18 A CB -0.856 17.741 19.000 -0.672 0.000 0.805 18 A HN 0.373 nan 8.150 nan 0.000 0.449 19 T N -0.385 114.097 114.554 -0.120 0.000 2.739 19 T HA 0.159 4.509 4.350 -0.000 0.000 0.249 19 T C 2.278 176.936 174.700 -0.070 0.000 1.050 19 T CA 1.297 63.348 62.100 -0.082 0.000 1.165 19 T CB -0.471 68.343 68.868 -0.091 0.000 0.872 19 T HN 0.542 nan 8.240 nan 0.000 0.411 20 A N 1.024 123.805 122.820 -0.066 0.000 2.084 20 A HA 0.020 4.340 4.320 -0.000 0.000 0.221 20 A C 2.324 179.853 177.584 -0.092 0.000 1.161 20 A CA 2.069 54.056 52.037 -0.084 0.000 0.653 20 A CB -1.229 17.707 19.000 -0.107 0.000 0.802 20 A HN 0.545 nan 8.150 nan 0.000 0.457 21 G N -0.703 108.046 108.800 -0.086 0.000 2.454 21 G HA2 0.091 4.051 3.960 -0.000 0.000 0.214 21 G HA3 0.091 4.051 3.960 -0.000 0.000 0.214 21 G C 1.780 176.652 174.900 -0.047 0.000 1.217 21 G CA 1.114 46.172 45.100 -0.071 0.000 0.799 21 G HN 0.808 nan 8.290 nan 0.000 0.538 22 A N 0.858 123.654 122.820 -0.040 0.000 1.986 22 A HA 0.084 4.404 4.320 -0.000 0.000 0.220 22 A C 2.598 180.166 177.584 -0.027 0.000 1.171 22 A CA 2.235 54.257 52.037 -0.026 0.000 0.640 22 A CB -1.035 17.951 19.000 -0.022 0.000 0.811 22 A HN 0.561 nan 8.150 nan 0.000 0.451 23 G N -0.454 108.324 108.800 -0.037 0.000 2.484 23 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.215 23 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.215 23 G C 1.765 176.648 174.900 -0.029 0.000 1.219 23 G CA 1.425 46.504 45.100 -0.034 0.000 0.791 23 G HN 0.918 nan 8.290 nan 0.000 0.550 24 A N -0.174 122.624 122.820 -0.037 0.000 2.139 24 A HA 0.076 4.395 4.320 -0.000 0.000 0.221 24 A C 2.508 180.081 177.584 -0.019 0.000 1.159 24 A CA 1.878 53.896 52.037 -0.031 0.000 0.662 24 A CB -0.382 18.591 19.000 -0.045 0.000 0.796 24 A HN 0.307 nan 8.150 nan 0.000 0.463 25 V N -0.663 119.240 119.914 -0.017 0.000 2.407 25 V HA -0.138 3.981 4.120 -0.000 0.000 0.245 25 V C 2.962 179.058 176.094 0.003 0.000 1.041 25 V CA 1.617 63.912 62.300 -0.008 0.000 1.040 25 V CB -1.262 30.557 31.823 -0.007 0.000 0.671 25 V HN 0.593 nan 8.190 nan 0.000 0.455 26 A N 0.318 123.138 122.820 0.001 0.000 1.845 26 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 26 A C 2.394 179.986 177.584 0.014 0.000 1.195 26 A CA 2.569 54.611 52.037 0.008 0.000 0.616 26 A CB -1.327 17.673 19.000 0.000 0.000 0.832 26 A HN 0.450 nan 8.150 nan 0.000 0.443 27 T N -0.082 114.475 114.554 0.006 0.000 2.751 27 T HA -0.153 4.196 4.350 -0.000 0.000 0.268 27 T C 1.766 176.483 174.700 0.028 0.000 1.045 27 T CA 1.663 63.769 62.100 0.011 0.000 1.142 27 T CB -0.577 68.291 68.868 -0.000 0.000 0.851 27 T HN 0.639 nan 8.240 nan 0.000 0.474 28 G N 0.795 109.613 108.800 0.030 0.000 2.395 28 G HA2 0.089 4.049 3.960 -0.000 0.000 0.214 28 G HA3 0.089 4.049 3.960 -0.000 0.000 0.214 28 G C 1.806 176.764 174.900 0.097 0.000 1.177 28 G CA 0.612 45.743 45.100 0.053 0.000 0.794 28 G HN 0.571 nan 8.290 nan 0.000 0.532 29 A N 0.779 123.646 122.820 0.078 0.000 2.131 29 A HA 0.311 4.630 4.320 -0.000 0.000 0.220 29 A C 2.578 180.229 177.584 0.112 0.000 1.158 29 A CA 2.124 54.227 52.037 0.110 0.000 0.665 29 A CB -0.390 18.651 19.000 0.069 0.000 0.795 29 A HN 0.658 nan 8.150 nan 0.000 0.460 30 A N -0.871 121.993 122.820 0.075 0.000 1.871 30 A HA 0.170 4.490 4.320 -0.000 0.000 0.211 30 A C 2.117 179.729 177.584 0.047 0.000 1.207 30 A CA 1.206 53.270 52.037 0.045 0.000 0.620 30 A CB -0.779 18.235 19.000 0.024 0.000 0.860 30 A HN 0.313 nan 8.150 nan 0.000 0.450 31 V N -0.613 119.342 119.914 0.068 0.000 2.332 31 V HA -0.293 3.826 4.120 -0.000 0.000 0.248 31 V C 2.199 178.359 176.094 0.109 0.000 1.055 31 V CA 1.872 64.214 62.300 0.070 0.000 1.038 31 V CB -1.006 30.866 31.823 0.081 0.000 0.651 31 V HN 0.800 nan 8.190 nan 0.000 0.450 32 W N 2.619 123.910 121.300 -0.014 0.000 2.311 32 W HA -0.187 4.473 4.660 -0.000 0.000 0.326 32 W C -0.287 176.224 176.519 -0.014 0.000 1.239 32 W CA 2.246 59.582 57.345 -0.014 0.000 1.258 32 W CB -1.545 27.907 29.460 -0.013 0.000 1.165 32 W HN 0.299 nan 8.180 nan 0.000 0.466 33 P HA -0.205 nan 4.420 nan 0.000 0.221 33 P C 1.780 178.855 177.300 -0.374 0.000 1.145 33 P CA 1.623 64.424 63.100 -0.498 0.000 0.795 33 P CB -0.473 31.105 31.700 -0.204 0.000 0.775 34 L N -1.482 119.596 121.223 -0.242 0.000 2.376 34 L HA -0.020 4.320 4.340 -0.000 0.000 0.219 34 L C 2.489 179.238 176.870 -0.201 0.000 1.133 34 L CA 0.827 55.567 54.840 -0.168 0.000 0.816 34 L CB -0.350 41.655 42.059 -0.089 0.000 0.933 34 L HN -0.075 nan 8.230 nan 0.000 0.449 35 I N -1.343 119.039 120.570 -0.312 0.000 2.947 35 I HA -0.096 4.074 4.170 -0.000 0.000 0.263 35 I C 2.034 177.872 176.117 -0.464 0.000 1.130 35 I CA 0.375 61.500 61.300 -0.292 0.000 1.448 35 I CB -0.134 37.760 38.000 -0.176 0.000 1.222 35 I HN 0.143 nan 8.210 nan 0.000 0.453 36 N N 1.430 119.574 118.700 -0.926 0.000 2.272 36 N HA -0.268 4.472 4.740 -0.000 0.000 0.185 36 N C 1.959 177.226 175.510 -0.405 0.000 1.014 36 N CA 1.264 53.807 53.050 -0.845 0.000 0.870 36 N CB -0.143 37.559 38.487 -1.308 0.000 0.975 36 N HN 0.320 nan 8.380 nan 0.000 0.433 37 Q N 0.171 119.769 119.800 -0.338 0.000 2.234 37 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 37 Q C 1.404 177.316 176.000 -0.147 0.000 0.980 37 Q CA 1.280 56.962 55.803 -0.201 0.000 0.869 37 Q CB -0.312 28.328 28.738 -0.163 0.000 0.912 37 Q HN 0.552 nan 8.270 nan 0.000 0.436 38 M N 0.709 120.218 119.600 -0.151 0.000 2.619 38 M HA 0.034 4.514 4.480 -0.000 0.000 0.251 38 M C 0.253 176.503 176.300 -0.085 0.000 1.106 38 M CA -0.020 55.218 55.300 -0.103 0.000 1.086 38 M CB 0.125 32.671 32.600 -0.091 0.000 1.465 38 M HN 0.063 nan 8.290 nan 0.000 0.506 39 N N 1.029 119.672 118.700 -0.095 0.000 2.424 39 N HA 0.198 4.938 4.740 -0.000 0.000 0.257 39 N C -2.354 173.126 175.510 -0.051 0.000 1.250 39 N CA -0.952 52.063 53.050 -0.058 0.000 0.946 39 N CB -0.085 38.379 38.487 -0.039 0.000 1.175 39 N HN -0.116 nan 8.380 nan 0.000 0.477 40 P HA -0.056 nan 4.420 nan 0.000 0.259 40 P C -0.416 176.864 177.300 -0.034 0.000 1.163 40 P CA 0.431 63.509 63.100 -0.036 0.000 0.760 40 P CB 0.205 31.886 31.700 -0.032 0.000 0.762 41 S N 2.364 118.043 115.700 -0.035 0.000 2.592 41 S HA 0.364 4.834 4.470 -0.000 0.000 0.271 41 S C 1.461 176.047 174.600 -0.024 0.000 1.326 41 S CA -0.293 57.888 58.200 -0.032 0.000 1.024 41 S CB 1.137 64.317 63.200 -0.033 0.000 0.921 41 S HN 0.522 nan 8.310 nan 0.000 0.527 42 A N 0.975 123.783 122.820 -0.020 0.000 2.285 42 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 42 A C 1.273 178.849 177.584 -0.013 0.000 1.188 42 A CA 1.340 53.368 52.037 -0.014 0.000 0.707 42 A CB -0.794 18.199 19.000 -0.011 0.000 0.771 42 A HN 0.902 nan 8.150 nan 0.000 0.488 43 D N -0.911 119.480 120.400 -0.016 0.000 2.615 43 D HA 0.226 4.866 4.640 -0.000 0.000 0.236 43 D C 0.643 176.934 176.300 -0.016 0.000 1.233 43 D CA 0.396 54.388 54.000 -0.013 0.000 0.829 43 D CB -0.000 40.792 40.800 -0.013 0.000 1.024 43 D HN 0.231 nan 8.370 nan 0.000 0.490 44 V N -0.356 119.546 119.914 -0.019 0.000 3.029 44 V HA -0.036 4.084 4.120 -0.000 0.000 0.230 44 V C 2.201 178.279 176.094 -0.027 0.000 1.254 44 V CA 0.127 62.411 62.300 -0.026 0.000 1.276 44 V CB -0.531 31.272 31.823 -0.033 0.000 1.080 44 V HN 0.047 nan 8.190 nan 0.000 0.495 45 Q N 1.447 121.232 119.800 -0.025 0.000 2.522 45 Q HA -0.079 4.261 4.340 -0.000 0.000 0.216 45 Q C 1.916 177.908 176.000 -0.013 0.000 0.986 45 Q CA 1.377 57.166 55.803 -0.022 0.000 0.901 45 Q CB -0.362 28.366 28.738 -0.016 0.000 0.954 45 Q HN 0.686 nan 8.270 nan 0.000 0.502 46 A N 0.404 123.219 122.820 -0.008 0.000 2.251 46 A HA 0.119 4.438 4.320 -0.000 0.000 0.209 46 A C 0.667 178.257 177.584 0.009 0.000 1.187 46 A CA -0.163 51.875 52.037 0.003 0.000 0.823 46 A CB -0.014 18.989 19.000 0.005 0.000 0.846 46 A HN 0.222 nan 8.150 nan 0.000 0.486 47 L N -0.242 120.979 121.223 -0.005 0.000 2.499 47 L HA 0.250 4.589 4.340 -0.000 0.000 0.273 47 L C 1.254 178.136 176.870 0.020 0.000 1.195 47 L CA -0.062 54.778 54.840 -0.001 0.000 0.882 47 L CB 0.919 42.949 42.059 -0.048 0.000 1.133 47 L HN 0.337 nan 8.230 nan 0.000 0.483 48 A N 2.724 125.588 122.820 0.073 0.000 2.284 48 A HA 0.525 4.845 4.320 -0.000 0.000 0.219 48 A C 0.493 178.205 177.584 0.214 0.000 2.353 48 A CA 0.717 52.822 52.037 0.113 0.000 1.164 48 A CB 0.455 19.518 19.000 0.104 0.000 1.293 48 A HN 0.640 nan 8.150 nan 0.000 0.586 49 S N -1.543 114.300 115.700 0.238 0.000 2.705 49 S HA 0.731 5.200 4.470 -0.000 0.000 0.280 49 S C -1.013 173.663 174.600 0.125 0.000 1.174 49 S CA 0.028 58.358 58.200 0.217 0.000 0.823 49 S CB 1.073 64.283 63.200 0.016 0.000 1.162 49 S HN 1.492 nan 8.310 nan 0.000 0.487 50 I N -1.919 118.527 120.570 -0.207 0.000 3.093 50 I HA 0.769 4.939 4.170 -0.000 0.000 0.308 50 I C -2.090 173.746 176.117 -0.468 0.000 1.303 50 I CA -1.271 59.951 61.300 -0.131 0.000 0.975 50 I CB 1.882 39.840 38.000 -0.069 0.000 1.286 50 I HN 0.550 nan 8.210 nan 0.000 0.459 51 F N 2.956 122.817 119.950 -0.149 0.000 2.467 51 F HA 0.690 5.216 4.527 -0.000 0.000 0.336 51 F C -0.178 175.520 175.800 -0.170 0.000 1.123 51 F CA -0.899 56.999 58.000 -0.171 0.000 0.964 51 F CB 2.089 41.014 39.000 -0.126 0.000 1.136 51 F HN 0.140 nan 8.300 nan 0.000 0.447 52 V N 1.866 121.701 119.914 -0.130 0.000 2.513 52 V HA 0.291 4.411 4.120 -0.000 0.000 0.299 52 V C -0.758 175.251 176.094 -0.142 0.000 1.035 52 V CA -0.837 61.382 62.300 -0.136 0.000 0.889 52 V CB 1.897 33.598 31.823 -0.204 0.000 0.988 52 V HN 0.644 nan 8.190 nan 0.000 0.440 53 D N 2.840 123.189 120.400 -0.086 0.000 2.313 53 D HA 0.381 5.020 4.640 -0.000 0.000 0.239 53 D C 0.387 176.639 176.300 -0.079 0.000 1.142 53 D CA -0.315 53.637 54.000 -0.079 0.000 0.847 53 D CB 1.620 42.400 40.800 -0.033 0.000 1.082 53 D HN 0.443 nan 8.370 nan 0.000 0.480 54 V N 1.474 121.317 119.914 -0.119 0.000 2.982 54 V HA 0.240 4.360 4.120 -0.000 0.000 0.368 54 V C 1.109 177.236 176.094 0.055 0.000 1.350 54 V CA -0.199 62.070 62.300 -0.052 0.000 1.251 54 V CB 0.017 31.697 31.823 -0.239 0.000 1.284 54 V HN 0.400 nan 8.190 nan 0.000 0.533 55 S N 2.271 117.994 115.700 0.039 0.000 2.356 55 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 55 S C 2.134 176.791 174.600 0.095 0.000 1.032 55 S CA 1.969 60.209 58.200 0.066 0.000 1.005 55 S CB -0.374 62.849 63.200 0.037 0.000 0.867 55 S HN 0.978 nan 8.310 nan 0.000 0.449 56 S N 1.460 117.208 115.700 0.080 0.000 2.461 56 S HA 0.038 4.507 4.470 -0.000 0.000 0.228 56 S C 0.780 175.441 174.600 0.102 0.000 1.005 56 S CA 0.010 58.255 58.200 0.077 0.000 0.942 56 S CB -0.853 62.379 63.200 0.053 0.000 0.776 56 S HN 0.217 nan 8.310 nan 0.000 0.514 57 V N 3.091 123.097 119.914 0.154 0.000 2.500 57 V HA 0.122 4.242 4.120 -0.000 0.000 0.267 57 V C 0.522 176.700 176.094 0.141 0.000 0.977 57 V CA 0.171 62.583 62.300 0.186 0.000 1.151 57 V CB -1.212 30.830 31.823 0.366 0.000 1.013 57 V HN 0.359 nan 8.190 nan 0.000 0.467 58 E N 8.334 128.573 120.200 0.064 0.000 2.349 58 E HA 0.326 4.676 4.350 -0.000 0.000 0.265 58 E C -2.242 174.337 176.600 -0.035 0.000 1.064 58 E CA -2.017 54.396 56.400 0.021 0.000 0.886 58 E CB 0.762 30.469 29.700 0.012 0.000 1.036 58 E HN 0.430 nan 8.360 nan 0.000 0.413 59 P HA 0.114 nan 4.420 nan 0.000 0.271 59 P C 0.252 177.500 177.300 -0.086 0.000 1.220 59 P CA 0.545 63.572 63.100 -0.122 0.000 0.768 59 P CB 0.925 32.554 31.700 -0.118 0.000 0.848 60 G N 1.461 110.203 108.800 -0.096 0.000 2.201 60 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.212 60 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.212 60 G C -0.222 174.641 174.900 -0.061 0.000 0.994 60 G CA -0.268 44.786 45.100 -0.076 0.000 0.644 60 G HN 0.526 nan 8.290 nan 0.000 0.508 61 V N 1.461 121.347 119.914 -0.046 0.000 2.472 61 V HA 0.650 4.769 4.120 -0.000 0.000 0.290 61 V C 0.387 176.487 176.094 0.010 0.000 1.037 61 V CA -0.451 61.839 62.300 -0.017 0.000 0.908 61 V CB 1.770 33.596 31.823 0.005 0.000 0.985 61 V HN 0.440 nan 8.190 nan 0.000 0.454 62 Q N 2.890 122.697 119.800 0.011 0.000 2.282 62 Q HA 0.622 4.961 4.340 -0.000 0.000 0.260 62 Q C -1.583 174.438 176.000 0.035 0.000 0.964 62 Q CA -0.791 55.035 55.803 0.040 0.000 0.880 62 Q CB 1.903 30.644 28.738 0.004 0.000 1.286 62 Q HN 0.643 nan 8.270 nan 0.000 0.445 63 L N 3.275 124.543 121.223 0.075 0.000 2.294 63 L HA 0.427 4.766 4.340 -0.000 0.000 0.283 63 L C -1.048 175.872 176.870 0.083 0.000 1.015 63 L CA 0.064 54.947 54.840 0.071 0.000 0.831 63 L CB 1.817 43.933 42.059 0.094 0.000 1.217 63 L HN 0.603 nan 8.230 nan 0.000 0.420 64 T N 3.901 118.498 114.554 0.071 0.000 2.767 64 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 64 T C -0.375 174.395 174.700 0.117 0.000 0.963 64 T CA -0.357 61.830 62.100 0.145 0.000 1.019 64 T CB 1.414 70.365 68.868 0.138 0.000 0.923 64 T HN 0.273 nan 8.240 nan 0.000 0.468 65 V N 2.989 122.977 119.914 0.123 0.000 2.914 65 V HA 0.509 4.628 4.120 -0.000 0.000 0.314 65 V C -0.107 176.055 176.094 0.113 0.000 1.084 65 V CA -1.067 61.281 62.300 0.079 0.000 0.963 65 V CB 2.465 34.295 31.823 0.011 0.000 1.025 65 V HN 0.706 nan 8.190 nan 0.000 0.432 66 K N 2.476 122.947 120.400 0.119 0.000 2.130 66 K HA 0.594 4.914 4.320 -0.000 0.000 0.268 66 K C -1.899 174.852 176.600 0.251 0.000 0.983 66 K CA -0.354 56.030 56.287 0.162 0.000 0.893 66 K CB 1.244 33.816 32.500 0.121 0.000 1.066 66 K HN 0.496 nan 8.250 nan 0.000 0.450 67 F N 5.320 125.320 119.950 0.083 0.000 2.651 67 F HA 0.218 4.745 4.527 -0.000 0.000 0.329 67 F C -0.263 175.659 175.800 0.204 0.000 1.186 67 F CA -0.760 57.290 58.000 0.084 0.000 1.046 67 F CB 0.491 39.474 39.000 -0.030 0.000 1.296 67 F HN 0.603 nan 8.300 nan 0.000 0.497 68 L N 6.170 127.212 121.223 -0.301 0.000 3.843 68 L HA -0.281 4.058 4.340 -0.000 0.000 0.411 68 L C 1.156 177.959 176.870 -0.111 0.000 1.205 68 L CA 1.039 55.703 54.840 -0.294 0.000 0.945 68 L CB -2.058 39.727 42.059 -0.456 0.000 1.929 68 L HN 1.420 nan 8.230 nan 0.000 0.934 69 G N -0.937 107.851 108.800 -0.019 0.000 2.205 69 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.261 69 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.261 69 G C 0.282 175.195 174.900 0.022 0.000 0.980 69 G CA 0.993 46.092 45.100 -0.003 0.000 0.632 69 G HN 0.489 nan 8.290 nan 0.000 0.533 70 K N 1.093 121.539 120.400 0.077 0.000 2.267 70 K HA 0.605 4.925 4.320 -0.000 0.000 0.246 70 K C -2.536 174.215 176.600 0.252 0.000 0.954 70 K CA -2.091 54.258 56.287 0.102 0.000 0.824 70 K CB 2.752 35.227 32.500 -0.041 0.000 1.167 70 K HN 0.030 nan 8.250 nan 0.000 0.431 71 P HA 0.261 nan 4.420 nan 0.000 0.277 71 P C -0.802 176.575 177.300 0.129 0.000 1.240 71 P CA -0.170 63.038 63.100 0.180 0.000 0.798 71 P CB 0.970 32.781 31.700 0.186 0.000 0.979 72 I N 2.218 122.831 120.570 0.073 0.000 2.447 72 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 72 I C -0.297 175.885 176.117 0.109 0.000 1.023 72 I CA -0.898 60.332 61.300 -0.117 0.000 1.083 72 I CB 1.220 39.025 38.000 -0.326 0.000 1.245 72 I HN 0.109 nan 8.210 nan 0.000 0.434 73 F N 6.693 126.571 119.950 -0.121 0.000 2.384 73 F HA 0.489 5.016 4.527 -0.000 0.000 0.338 73 F C 0.418 176.193 175.800 -0.042 0.000 1.103 73 F CA -1.150 56.810 58.000 -0.067 0.000 1.157 73 F CB 0.785 39.708 39.000 -0.130 0.000 1.167 73 F HN 0.147 nan 8.300 nan 0.000 0.529 74 I N 3.764 124.472 120.570 0.231 0.000 2.517 74 I HA 0.291 4.461 4.170 -0.000 0.000 0.280 74 I C -0.309 175.957 176.117 0.250 0.000 1.061 74 I CA -0.440 60.989 61.300 0.216 0.000 1.091 74 I CB 1.619 39.715 38.000 0.161 0.000 1.205 74 I HN 0.487 nan 8.210 nan 0.000 0.459 75 R N 5.354 126.013 120.500 0.264 0.000 2.532 75 R HA 0.522 4.862 4.340 -0.000 0.000 0.295 75 R C -0.507 175.807 176.300 0.022 0.000 0.968 75 R CA -0.785 55.423 56.100 0.180 0.000 0.916 75 R CB 1.959 32.422 30.300 0.273 0.000 1.124 75 R HN 0.536 nan 8.270 nan 0.000 0.463 76 R N 4.336 124.729 120.500 -0.178 0.000 2.247 76 R HA 0.241 4.580 4.340 -0.000 0.000 0.329 76 R C -0.527 175.581 176.300 -0.321 0.000 1.014 76 R CA -0.511 55.228 56.100 -0.601 0.000 0.907 76 R CB 0.572 30.435 30.300 -0.727 0.000 1.146 76 R HN 0.581 nan 8.270 nan 0.000 0.499 77 R N 1.709 122.056 120.500 -0.255 0.000 2.590 77 R HA 0.064 4.404 4.340 -0.000 0.000 0.274 77 R C 0.515 176.731 176.300 -0.140 0.000 1.061 77 R CA 0.176 56.194 56.100 -0.136 0.000 1.081 77 R CB 0.701 30.963 30.300 -0.063 0.000 0.984 77 R HN 0.615 nan 8.270 nan 0.000 0.448 78 T N -1.394 113.102 114.554 -0.096 0.000 2.788 78 T HA 0.077 4.426 4.350 -0.000 0.000 0.280 78 T C 1.104 175.768 174.700 -0.061 0.000 0.984 78 T CA -0.751 61.301 62.100 -0.080 0.000 0.972 78 T CB 0.905 69.733 68.868 -0.067 0.000 1.039 78 T HN 0.545 nan 8.240 nan 0.000 0.530 79 E N 0.319 120.489 120.200 -0.049 0.000 2.072 79 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 79 E C 2.528 179.113 176.600 -0.026 0.000 0.985 79 E CA 0.996 57.376 56.400 -0.035 0.000 0.801 79 E CB -0.452 29.231 29.700 -0.028 0.000 0.750 79 E HN 0.757 nan 8.360 nan 0.000 0.452 80 A N 1.626 124.429 122.820 -0.029 0.000 1.892 80 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 80 A C 1.685 179.259 177.584 -0.016 0.000 1.188 80 A CA 2.238 54.261 52.037 -0.023 0.000 0.631 80 A CB -0.663 18.319 19.000 -0.031 0.000 0.822 80 A HN 0.144 nan 8.150 nan 0.000 0.447 81 D N -0.189 120.197 120.400 -0.024 0.000 2.092 81 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 81 D C 1.734 178.042 176.300 0.014 0.000 0.994 81 D CA 1.656 55.650 54.000 -0.011 0.000 0.828 81 D CB -0.278 40.506 40.800 -0.027 0.000 0.963 81 D HN 0.537 nan 8.370 nan 0.000 0.450 82 I N 0.289 120.861 120.570 0.003 0.000 2.493 82 I HA -0.176 3.994 4.170 -0.000 0.000 0.254 82 I C 2.138 178.267 176.117 0.020 0.000 1.160 82 I CA 0.641 61.950 61.300 0.015 0.000 1.445 82 I CB -0.175 37.824 38.000 -0.002 0.000 1.086 82 I HN -0.028 nan 8.210 nan 0.000 0.433 83 E N 1.629 121.836 120.200 0.012 0.000 2.012 83 E HA -0.208 4.141 4.350 -0.000 0.000 0.197 83 E C 2.019 178.635 176.600 0.027 0.000 1.007 83 E CA 1.679 58.087 56.400 0.013 0.000 0.816 83 E CB -0.176 29.526 29.700 0.004 0.000 0.762 83 E HN 0.211 nan 8.360 nan 0.000 0.451 84 L N 0.157 121.400 121.223 0.033 0.000 2.131 84 L HA -0.008 4.331 4.340 -0.000 0.000 0.210 84 L C 2.340 179.253 176.870 0.071 0.000 1.092 84 L CA 1.888 56.760 54.840 0.052 0.000 0.759 84 L CB -1.248 40.848 42.059 0.062 0.000 0.903 84 L HN 0.309 nan 8.230 nan 0.000 0.435 85 G N -0.439 108.405 108.800 0.073 0.000 2.440 85 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 85 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 85 G C 1.764 176.706 174.900 0.070 0.000 1.154 85 G CA 0.599 45.750 45.100 0.086 0.000 0.767 85 G HN 0.367 nan 8.290 nan 0.000 0.552 86 R N 0.515 121.046 120.500 0.053 0.000 2.275 86 R HA 0.056 4.396 4.340 -0.000 0.000 0.199 86 R C 2.164 178.488 176.300 0.040 0.000 0.989 86 R CA 0.966 57.091 56.100 0.043 0.000 1.016 86 R CB 0.036 30.355 30.300 0.032 0.000 0.918 86 R HN 0.466 nan 8.270 nan 0.000 0.473 87 S N -0.231 115.495 115.700 0.043 0.000 2.614 87 S HA 0.166 4.636 4.470 -0.000 0.000 0.230 87 S C 0.259 174.889 174.600 0.051 0.000 0.952 87 S CA -0.519 57.705 58.200 0.040 0.000 0.949 87 S CB 0.414 63.635 63.200 0.034 0.000 0.786 87 S HN -0.108 nan 8.310 nan 0.000 0.478 88 V N 3.585 123.535 119.914 0.059 0.000 2.444 88 V HA 0.452 4.572 4.120 -0.000 0.000 0.294 88 V C -0.685 175.441 176.094 0.054 0.000 1.022 88 V CA -0.683 61.658 62.300 0.068 0.000 0.850 88 V CB 1.692 33.569 31.823 0.091 0.000 0.992 88 V HN 0.602 nan 8.190 nan 0.000 0.426 89 Q N 4.348 124.176 119.800 0.046 0.000 2.306 89 Q HA 0.455 4.795 4.340 -0.000 0.000 0.265 89 Q C 0.557 176.576 176.000 0.033 0.000 1.022 89 Q CA -0.929 54.896 55.803 0.037 0.000 0.853 89 Q CB 2.235 30.991 28.738 0.030 0.000 1.327 89 Q HN 0.368 nan 8.270 nan 0.000 0.449 90 L N 2.324 123.564 121.223 0.028 0.000 2.149 90 L HA -0.313 4.027 4.340 -0.000 0.000 0.223 90 L C 2.241 179.122 176.870 0.019 0.000 1.089 90 L CA 2.822 57.675 54.840 0.023 0.000 0.800 90 L CB -1.387 40.684 42.059 0.020 0.000 0.897 90 L HN 1.051 nan 8.230 nan 0.000 0.443 91 G N -1.239 107.573 108.800 0.020 0.000 2.469 91 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.219 91 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.219 91 G C 1.269 176.181 174.900 0.019 0.000 1.150 91 G CA 0.881 45.992 45.100 0.018 0.000 0.763 91 G HN 0.665 nan 8.290 nan 0.000 0.561 92 Q N -0.117 119.700 119.800 0.027 0.000 2.451 92 Q HA 0.287 4.626 4.340 -0.000 0.000 0.206 92 Q C 0.761 176.770 176.000 0.014 0.000 0.947 92 Q CA -0.100 55.723 55.803 0.034 0.000 0.937 92 Q CB -0.089 28.685 28.738 0.061 0.000 1.025 92 Q HN 0.352 nan 8.270 nan 0.000 0.511 93 L N 0.771 121.997 121.223 0.005 0.000 2.436 93 L HA 0.098 4.438 4.340 -0.000 0.000 0.265 93 L C 1.261 178.112 176.870 -0.031 0.000 1.168 93 L CA -0.516 54.313 54.840 -0.018 0.000 0.815 93 L CB 0.976 43.034 42.059 -0.002 0.000 1.109 93 L HN -0.075 nan 8.230 nan 0.000 0.462 94 V N -0.890 118.989 119.914 -0.058 0.000 2.575 94 V HA -0.011 4.109 4.120 -0.000 0.000 0.242 94 V C 0.350 176.422 176.094 -0.037 0.000 1.045 94 V CA 1.020 63.286 62.300 -0.056 0.000 1.065 94 V CB -0.154 31.616 31.823 -0.090 0.000 0.717 94 V HN 0.777 nan 8.190 nan 0.000 0.467 95 D N -0.948 119.432 120.400 -0.034 0.000 2.217 95 D HA 0.312 4.952 4.640 -0.000 0.000 0.243 95 D C 0.498 176.798 176.300 0.000 0.000 1.054 95 D CA 0.042 54.034 54.000 -0.012 0.000 0.838 95 D CB 2.248 43.045 40.800 -0.005 0.000 1.162 95 D HN -0.045 nan 8.370 nan 0.000 0.472 96 T N 2.035 116.593 114.554 0.006 0.000 2.990 96 T HA 0.091 4.440 4.350 -0.000 0.000 0.250 96 T C 0.626 175.337 174.700 0.019 0.000 1.041 96 T CA -0.230 61.877 62.100 0.013 0.000 1.010 96 T CB -0.132 68.742 68.868 0.010 0.000 1.003 96 T HN 0.381 nan 8.240 nan 0.000 0.499 97 N N 0.924 119.636 118.700 0.020 0.000 2.530 97 N HA 0.369 5.109 4.740 -0.000 0.000 0.273 97 N C 1.184 176.713 175.510 0.032 0.000 1.173 97 N CA 0.314 53.378 53.050 0.024 0.000 0.967 97 N CB 0.951 39.451 38.487 0.021 0.000 1.109 97 N HN 0.070 nan 8.380 nan 0.000 0.453 98 A N 3.280 126.120 122.820 0.034 0.000 1.972 98 A HA -0.096 4.223 4.320 -0.000 0.000 0.219 98 A C 0.630 178.243 177.584 0.048 0.000 1.169 98 A CA 0.942 53.004 52.037 0.042 0.000 0.635 98 A CB -0.326 18.697 19.000 0.039 0.000 0.810 98 A HN 0.791 nan 8.150 nan 0.000 0.446 99 R N -0.860 119.666 120.500 0.044 0.000 3.525 99 R HA -0.138 4.201 4.340 -0.000 0.000 0.276 99 R C -0.625 175.710 176.300 0.059 0.000 1.116 99 R CA 0.869 57.000 56.100 0.051 0.000 0.745 99 R CB -2.734 27.601 30.300 0.058 0.000 1.185 99 R HN 0.682 nan 8.270 nan 0.000 0.454 100 N N -0.109 118.622 118.700 0.051 0.000 2.443 100 N HA 0.398 5.137 4.740 -0.000 0.000 0.269 100 N C 0.594 176.132 175.510 0.046 0.000 0.985 100 N CA 0.546 53.625 53.050 0.049 0.000 0.921 100 N CB 1.538 40.051 38.487 0.043 0.000 1.195 100 N HN 0.202 nan 8.380 nan 0.000 0.492 101 A N 3.532 126.384 122.820 0.053 0.000 2.206 101 A HA -0.007 4.313 4.320 -0.000 0.000 0.211 101 A C 1.418 179.023 177.584 0.034 0.000 1.158 101 A CA 0.619 52.685 52.037 0.050 0.000 0.761 101 A CB -0.059 18.984 19.000 0.071 0.000 0.801 101 A HN 0.694 nan 8.150 nan 0.000 0.473 102 N N -0.179 118.538 118.700 0.028 0.000 2.368 102 N HA 0.119 4.859 4.740 -0.000 0.000 0.178 102 N C 0.854 176.377 175.510 0.023 0.000 1.021 102 N CA 0.522 53.584 53.050 0.021 0.000 0.875 102 N CB 0.062 38.560 38.487 0.018 0.000 1.020 102 N HN 0.465 nan 8.380 nan 0.000 0.433 103 I N 0.871 121.457 120.570 0.026 0.000 3.468 103 I HA 0.023 4.193 4.170 -0.000 0.000 0.276 103 I C 0.614 176.745 176.117 0.024 0.000 1.182 103 I CA -0.719 60.596 61.300 0.025 0.000 0.881 103 I CB 0.222 38.238 38.000 0.028 0.000 1.609 103 I HN -0.089 nan 8.210 nan 0.000 0.780 104 D N 0.377 120.790 120.400 0.022 0.000 2.372 104 D HA 0.210 4.849 4.640 -0.000 0.000 0.243 104 D C 0.713 177.026 176.300 0.022 0.000 1.121 104 D CA 0.106 54.118 54.000 0.020 0.000 0.898 104 D CB 1.409 42.219 40.800 0.017 0.000 1.202 104 D HN 0.550 nan 8.370 nan 0.000 0.428 105 A N 2.576 125.408 122.820 0.020 0.000 2.178 105 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 105 A C 1.748 179.344 177.584 0.019 0.000 1.157 105 A CA 1.408 53.458 52.037 0.021 0.000 0.689 105 A CB -0.452 18.559 19.000 0.018 0.000 0.787 105 A HN 0.605 nan 8.150 nan 0.000 0.465 106 G N -1.376 107.434 108.800 0.018 0.000 3.159 106 G HA2 0.449 4.409 3.960 -0.000 0.000 0.232 106 G HA3 0.449 4.409 3.960 -0.000 0.000 0.232 106 G C 0.684 175.595 174.900 0.018 0.000 1.116 106 G CA 0.575 45.685 45.100 0.016 0.000 0.767 106 G HN 0.709 nan 8.290 nan 0.000 0.547 107 A N 0.380 123.212 122.820 0.021 0.000 2.482 107 A HA 0.486 4.805 4.320 -0.000 0.000 0.249 107 A C 0.100 177.698 177.584 0.024 0.000 1.114 107 A CA 0.274 52.325 52.037 0.023 0.000 0.797 107 A CB 0.282 19.298 19.000 0.026 0.000 1.067 107 A HN 0.341 nan 8.150 nan 0.000 0.514 108 E N -1.028 119.187 120.200 0.026 0.000 2.221 108 E HA 0.553 4.903 4.350 -0.000 0.000 0.268 108 E C 0.192 176.812 176.600 0.032 0.000 0.933 108 E CA -0.077 56.339 56.400 0.026 0.000 0.809 108 E CB 1.418 31.132 29.700 0.023 0.000 1.190 108 E HN 0.678 nan 8.360 nan 0.000 0.406 109 A N 1.475 124.315 122.820 0.034 0.000 2.081 109 A HA 0.018 4.338 4.320 -0.000 0.000 0.213 109 A C 0.538 178.150 177.584 0.046 0.000 1.374 109 A CA 0.254 52.316 52.037 0.042 0.000 1.203 109 A CB -1.668 17.355 19.000 0.039 0.000 0.786 109 A HN 0.523 nan 8.150 nan 0.000 0.535 110 T N -3.213 111.367 114.554 0.043 0.000 2.907 110 T HA 0.122 4.471 4.350 -0.000 0.000 0.298 110 T C 0.908 175.640 174.700 0.052 0.000 1.017 110 T CA 0.086 62.213 62.100 0.044 0.000 1.118 110 T CB 1.201 70.091 68.868 0.036 0.000 0.948 110 T HN 0.407 nan 8.240 nan 0.000 0.531 111 D N 1.648 122.082 120.400 0.057 0.000 2.149 111 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 111 D C 1.665 178.002 176.300 0.060 0.000 1.001 111 D CA 1.699 55.739 54.000 0.066 0.000 0.849 111 D CB 0.004 40.842 40.800 0.064 0.000 0.939 111 D HN 0.714 nan 8.370 nan 0.000 0.449 112 Q N 0.045 119.874 119.800 0.048 0.000 2.364 112 Q HA 0.037 4.377 4.340 -0.000 0.000 0.209 112 Q C 1.349 177.376 176.000 0.046 0.000 0.977 112 Q CA 0.666 56.495 55.803 0.044 0.000 0.885 112 Q CB -0.232 28.526 28.738 0.034 0.000 0.941 112 Q HN 0.426 nan 8.270 nan 0.000 0.464 113 N N -0.603 118.125 118.700 0.048 0.000 2.270 113 N HA 0.132 4.871 4.740 -0.000 0.000 0.198 113 N C 0.750 176.293 175.510 0.054 0.000 1.117 113 N CA -0.084 52.994 53.050 0.046 0.000 0.845 113 N CB 0.377 38.888 38.487 0.041 0.000 0.980 113 N HN 0.061 nan 8.380 nan 0.000 0.486 114 R N -0.393 120.146 120.500 0.065 0.000 2.394 114 R HA 0.067 4.407 4.340 -0.000 0.000 0.220 114 R C 0.422 176.773 176.300 0.085 0.000 0.887 114 R CA 0.290 56.434 56.100 0.073 0.000 1.034 114 R CB 0.858 31.207 30.300 0.083 0.000 1.179 114 R HN 0.110 nan 8.270 nan 0.000 0.561 115 T N -2.524 112.086 114.554 0.093 0.000 2.944 115 T HA 0.336 4.685 4.350 -0.000 0.000 0.284 115 T C 1.227 176.002 174.700 0.124 0.000 1.010 115 T CA -0.719 61.455 62.100 0.123 0.000 1.025 115 T CB 1.605 70.548 68.868 0.124 0.000 1.079 115 T HN -0.097 nan 8.240 nan 0.000 0.516 116 L N 0.348 121.679 121.223 0.181 0.000 2.162 116 L HA 0.184 4.524 4.340 -0.000 0.000 0.205 116 L C 1.121 178.049 176.870 0.097 0.000 1.086 116 L CA 0.479 55.414 54.840 0.159 0.000 0.778 116 L CB -0.389 41.830 42.059 0.266 0.000 0.928 116 L HN 0.779 nan 8.230 nan 0.000 0.446 117 D N -0.852 119.622 120.400 0.124 0.000 2.388 117 D HA -0.001 4.639 4.640 -0.000 0.000 0.254 117 D C 0.641 176.965 176.300 0.040 0.000 1.111 117 D CA -0.500 53.529 54.000 0.049 0.000 0.993 117 D CB 1.411 42.270 40.800 0.098 0.000 1.118 117 D HN -0.004 nan 8.370 nan 0.000 0.502 118 E N -0.044 120.164 120.200 0.013 0.000 2.072 118 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 118 E C 1.908 178.519 176.600 0.017 0.000 0.985 118 E CA 0.978 57.386 56.400 0.013 0.000 0.801 118 E CB -0.140 29.561 29.700 0.001 0.000 0.750 118 E HN 0.597 nan 8.360 nan 0.000 0.452 119 A N 0.010 122.839 122.820 0.015 0.000 2.121 119 A HA 0.021 4.340 4.320 -0.000 0.000 0.218 119 A C 1.829 179.415 177.584 0.004 0.000 1.154 119 A CA 1.322 53.363 52.037 0.006 0.000 0.679 119 A CB -0.610 18.391 19.000 0.001 0.000 0.795 119 A HN 0.470 nan 8.150 nan 0.000 0.458 120 G N -1.181 107.633 108.800 0.022 0.000 2.136 120 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 120 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 120 G C 0.577 175.465 174.900 -0.019 0.000 0.989 120 G CA 0.697 45.812 45.100 0.025 0.000 0.682 120 G HN 0.575 nan 8.290 nan 0.000 0.522 121 E N -1.375 118.770 120.200 -0.091 0.000 2.158 121 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 121 E C 0.415 176.739 176.600 -0.460 0.000 0.982 121 E CA 0.340 56.551 56.400 -0.315 0.000 0.823 121 E CB 0.094 29.508 29.700 -0.477 0.000 0.766 121 E HN 0.701 nan 8.360 nan 0.000 0.468 122 W N 1.781 123.128 121.300 0.078 0.000 2.292 122 W HA 0.261 4.921 4.660 -0.001 0.000 0.352 122 W C -0.596 175.998 176.519 0.125 0.000 0.962 122 W CA -0.857 56.570 57.345 0.136 0.000 1.496 122 W CB 0.344 29.940 29.460 0.226 0.000 1.381 122 W HN -0.048 nan 8.180 nan 0.000 0.363 123 L N 4.971 126.362 121.223 0.281 0.000 2.257 123 L HA 0.591 4.931 4.340 -0.000 0.000 0.290 123 L C -0.742 176.257 176.870 0.214 0.000 1.044 123 L CA -0.514 54.460 54.840 0.224 0.000 0.810 123 L CB 0.784 42.976 42.059 0.221 0.000 1.193 123 L HN 0.076 nan 8.230 nan 0.000 0.425 124 V N 7.584 127.579 119.914 0.134 0.000 2.407 124 V HA 0.624 4.744 4.120 -0.000 0.000 0.291 124 V C -0.076 175.972 176.094 -0.077 0.000 1.018 124 V CA -0.332 61.986 62.300 0.031 0.000 0.842 124 V CB 1.405 33.222 31.823 -0.011 0.000 0.996 124 V HN 0.931 nan 8.190 nan 0.000 0.426 125 M N 2.611 122.124 119.600 -0.146 0.000 2.644 125 M HA 0.591 5.071 4.480 -0.000 0.000 0.273 125 M C -1.732 174.361 176.300 -0.346 0.000 1.253 125 M CA -0.756 54.408 55.300 -0.227 0.000 0.852 125 M CB 1.859 34.352 32.600 -0.177 0.000 1.708 125 M HN 0.333 nan 8.290 nan 0.000 0.471 126 W N 1.250 122.384 121.300 -0.277 0.000 2.489 126 W HA 0.421 5.081 4.660 -0.000 0.000 0.327 126 W C 1.175 177.278 176.519 -0.695 0.000 1.436 126 W CA 0.052 57.184 57.345 -0.355 0.000 1.315 126 W CB 0.659 29.978 29.460 -0.234 0.000 1.373 126 W HN 0.871 nan 8.180 nan 0.000 0.557 127 G N 3.246 111.535 108.800 -0.850 0.000 3.392 127 G HA2 0.227 4.187 3.960 -0.000 0.000 0.247 127 G HA3 0.227 4.187 3.960 -0.000 0.000 0.247 127 G C -0.509 173.994 174.900 -0.662 0.000 1.161 127 G CA -0.327 43.702 45.100 -1.785 0.000 1.739 127 G HN 0.304 nan 8.290 nan 0.000 0.619 128 V N 0.968 120.659 119.914 -0.371 0.000 2.276 128 V HA 0.138 4.257 4.120 -0.000 0.000 0.268 128 V C 0.892 176.878 176.094 -0.180 0.000 1.032 128 V CA -1.622 60.551 62.300 -0.212 0.000 0.810 128 V CB 0.343 32.051 31.823 -0.191 0.000 1.060 128 V HN 0.433 nan 8.190 nan 0.000 0.446 129 C N 4.685 123.894 119.300 -0.152 0.000 2.250 129 C HA -0.058 4.402 4.460 -0.000 0.000 0.389 129 C C 2.171 177.192 174.990 0.051 0.000 1.488 129 C CA 1.305 60.309 59.018 -0.024 0.000 1.514 129 C CB -0.008 27.779 27.740 0.080 0.000 2.546 129 C HN 1.033 nan 8.230 nan 0.000 0.579 130 T N 2.128 116.777 114.554 0.159 0.000 3.148 130 T HA -0.004 4.346 4.350 -0.000 0.000 0.253 130 T C 1.337 176.118 174.700 0.135 0.000 1.134 130 T CA 1.410 63.572 62.100 0.104 0.000 1.051 130 T CB -0.464 68.470 68.868 0.111 0.000 0.959 130 T HN 0.963 nan 8.240 nan 0.000 0.525 131 H N 1.147 120.248 119.070 0.052 0.000 2.281 131 H HA 0.245 4.801 4.556 -0.001 0.000 0.310 131 H C 1.105 176.421 175.328 -0.021 0.000 1.052 131 H CA 0.788 56.842 56.048 0.009 0.000 1.331 131 H CB 0.045 29.823 29.762 0.028 0.000 1.419 131 H HN 0.291 nan 8.280 nan 0.000 0.518 132 L N -0.304 120.779 121.223 -0.232 0.000 3.184 132 L HA 0.276 4.615 4.340 -0.000 0.000 0.283 132 L C 1.048 177.854 176.870 -0.108 0.000 1.218 132 L CA 0.499 55.160 54.840 -0.298 0.000 1.028 132 L CB 1.703 43.461 42.059 -0.502 0.000 1.400 132 L HN 0.820 nan 8.230 nan 0.000 0.591 133 G N -0.655 108.115 108.800 -0.051 0.000 2.213 133 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 133 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 133 G C 0.472 175.350 174.900 -0.037 0.000 0.992 133 G CA -0.079 44.986 45.100 -0.058 0.000 0.632 133 G HN 0.267 nan 8.290 nan 0.000 0.511 134 c N 0.782 119.381 118.600 -0.002 0.000 2.758 134 c HA 0.569 5.139 4.570 -0.000 0.000 0.371 134 c C 1.620 175.706 174.090 -0.007 0.000 1.342 134 c CA 0.889 57.218 56.329 -0.001 0.000 2.257 134 c CB 1.172 43.684 42.510 0.002 0.000 2.621 134 c HN 0.809 nan 8.230 nan 0.000 0.730 135 S N 3.160 118.879 115.700 0.031 0.000 2.434 135 S HA 0.355 4.824 4.470 -0.000 0.000 0.318 135 S C -2.132 172.569 174.600 0.168 0.000 1.062 135 S CA -1.036 57.216 58.200 0.086 0.000 1.116 135 S CB 0.153 63.453 63.200 0.167 0.000 0.977 135 S HN 0.644 nan 8.310 nan 0.000 0.480 136 P HA 0.153 nan 4.420 nan 0.000 0.268 136 P C -0.301 177.242 177.300 0.404 0.000 1.205 136 P CA -0.201 63.021 63.100 0.203 0.000 0.771 136 P CB 0.468 32.230 31.700 0.104 0.000 0.858 137 I N 1.118 121.880 120.570 0.320 0.000 2.638 137 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 137 I C 1.346 177.644 176.117 0.302 0.000 1.088 137 I CA 0.304 61.770 61.300 0.276 0.000 1.397 137 I CB 0.704 38.827 38.000 0.204 0.000 1.414 137 I HN 0.501 nan 8.210 nan 0.000 0.566 138 G N 3.239 112.085 108.800 0.078 0.000 4.220 138 G HA2 0.373 4.332 3.960 -0.000 0.000 0.256 138 G HA3 0.373 4.332 3.960 -0.000 0.000 0.256 138 G C -0.013 174.647 174.900 -0.401 0.000 1.520 138 G CA -0.424 44.449 45.100 -0.377 0.000 0.608 138 G HN 0.905 nan 8.290 nan 0.000 0.415 139 G N 0.166 108.829 108.800 -0.227 0.000 3.939 139 G HA2 0.476 4.436 3.960 -0.000 0.000 0.268 139 G HA3 0.476 4.436 3.960 -0.000 0.000 0.268 139 G C 0.599 175.370 174.900 -0.215 0.000 1.172 139 G CA -0.287 44.700 45.100 -0.188 0.000 1.614 139 G HN 1.307 nan 8.290 nan 0.000 0.639 140 V N 0.095 119.798 119.914 -0.351 0.000 5.406 140 V HA -0.202 3.917 4.120 -0.000 0.000 0.323 140 V C 0.351 176.329 176.094 -0.194 0.000 0.668 140 V CA 1.082 63.201 62.300 -0.302 0.000 1.227 140 V CB -1.953 29.757 31.823 -0.190 0.000 1.455 140 V HN 0.675 nan 8.190 nan 0.000 0.456 141 S N 1.958 117.545 115.700 -0.188 0.000 2.634 141 S HA 0.973 5.443 4.470 -0.000 0.000 0.296 141 S C 0.344 174.986 174.600 0.070 0.000 1.104 141 S CA 0.175 58.346 58.200 -0.048 0.000 0.920 141 S CB 2.097 65.305 63.200 0.013 0.000 1.111 141 S HN 2.393 nan 8.310 nan 0.000 0.493 142 G N 1.075 109.912 108.800 0.061 0.000 2.712 142 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.683 142 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.683 142 G C -0.543 174.541 174.900 0.307 0.000 1.320 142 G CA -0.406 44.825 45.100 0.219 0.000 0.847 142 G HN 0.637 nan 8.290 nan 0.000 0.553 143 D N -0.424 120.363 120.400 0.645 0.000 2.363 143 D HA 0.125 4.765 4.640 -0.000 0.000 0.226 143 D C 1.202 177.369 176.300 -0.221 0.000 1.020 143 D CA 0.976 55.031 54.000 0.091 0.000 0.892 143 D CB -0.052 40.624 40.800 -0.206 0.000 0.900 143 D HN 0.275 nan 8.370 nan 0.000 0.531 144 F N -0.684 119.358 119.950 0.152 0.000 2.791 144 F HA 0.307 4.834 4.527 -0.000 0.000 0.316 144 F C 1.424 177.274 175.800 0.083 0.000 1.134 144 F CA -0.594 57.468 58.000 0.103 0.000 1.222 144 F CB 0.570 39.647 39.000 0.127 0.000 1.034 144 F HN -0.145 nan 8.300 nan 0.000 0.516 145 G N 0.781 109.676 108.800 0.159 0.000 2.273 145 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.280 145 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.280 145 G C 0.712 175.615 174.900 0.005 0.000 1.047 145 G CA 0.316 45.445 45.100 0.048 0.000 0.869 145 G HN 0.798 nan 8.290 nan 0.000 0.502 146 G N -1.444 107.391 108.800 0.059 0.000 2.844 146 G HA2 0.561 4.520 3.960 -0.000 0.000 0.204 146 G HA3 0.561 4.520 3.960 -0.000 0.000 0.204 146 G C -0.260 174.454 174.900 -0.309 0.000 1.815 146 G CA -0.174 44.893 45.100 -0.055 0.000 0.739 146 G HN 0.347 nan 8.290 nan 0.000 0.807 147 W N -0.383 121.086 121.300 0.281 0.000 2.844 147 W HA 0.644 5.303 4.660 -0.000 0.000 0.340 147 W C -1.720 175.017 176.519 0.363 0.000 1.093 147 W CA -0.878 56.621 57.345 0.257 0.000 1.212 147 W CB 2.168 31.737 29.460 0.182 0.000 1.422 147 W HN 0.196 nan 8.180 nan 0.000 0.515 148 F N 3.175 123.293 119.950 0.280 0.000 2.460 148 F HA 0.418 4.944 4.527 -0.000 0.000 0.341 148 F C -0.478 175.416 175.800 0.156 0.000 1.130 148 F CA -1.223 56.846 58.000 0.115 0.000 0.962 148 F CB 0.615 39.588 39.000 -0.045 0.000 1.171 148 F HN 0.186 nan 8.300 nan 0.000 0.436 149 C N 10.526 129.584 119.300 -0.402 0.000 2.442 149 C HA 0.360 4.819 4.460 -0.000 0.000 0.362 149 C C -0.873 173.618 174.990 -0.832 0.000 1.242 149 C CA -1.611 57.194 59.018 -0.356 0.000 1.741 149 C CB -0.036 27.688 27.740 -0.027 0.000 2.378 149 C HN 0.776 nan 8.230 nan 0.000 0.549 150 P HA -0.031 nan 4.420 nan 0.000 0.226 150 P C 1.486 178.637 177.300 -0.249 0.000 1.153 150 P CA 1.219 64.101 63.100 -0.364 0.000 0.777 150 P CB -0.075 31.577 31.700 -0.080 0.000 0.794 151 c N -0.774 117.675 118.600 -0.252 0.000 2.462 151 c HA -0.071 4.498 4.570 -0.000 0.000 0.278 151 c C 1.916 175.608 174.090 -0.662 0.000 1.253 151 c CA 1.203 57.296 56.329 -0.394 0.000 1.713 151 c CB -2.046 40.299 42.510 -0.276 0.000 2.049 151 c HN 0.393 nan 8.230 nan 0.000 0.477 152 H N -1.663 117.419 119.070 0.020 0.000 3.007 152 H HA 0.373 4.928 4.556 -0.000 0.000 0.251 152 H C 1.072 176.412 175.328 0.020 0.000 1.188 152 H CA 0.575 56.658 56.048 0.058 0.000 1.017 152 H CB -0.077 29.776 29.762 0.152 0.000 1.805 152 H HN 0.412 nan 8.280 nan 0.000 0.659 153 G N 1.027 109.819 108.800 -0.014 0.000 2.248 153 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.263 153 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.263 153 G C -0.218 174.781 174.900 0.166 0.000 1.082 153 G CA 0.242 45.386 45.100 0.074 0.000 0.863 153 G HN 0.314 nan 8.290 nan 0.000 0.495 154 S N 0.482 116.189 115.700 0.012 0.000 2.508 154 S HA 0.580 5.050 4.470 -0.000 0.000 0.284 154 S C 0.173 174.879 174.600 0.177 0.000 1.192 154 S CA -0.591 57.677 58.200 0.114 0.000 1.070 154 S CB 0.685 63.937 63.200 0.085 0.000 1.004 154 S HN 0.444 nan 8.310 nan 0.000 0.493 155 H N 1.815 120.944 119.070 0.099 0.000 2.472 155 H HA 0.422 4.978 4.556 -0.000 0.000 0.338 155 H C -1.258 174.032 175.328 -0.064 0.000 1.133 155 H CA -0.337 55.867 56.048 0.259 0.000 1.216 155 H CB 1.195 31.180 29.762 0.372 0.000 1.497 155 H HN 0.510 nan 8.280 nan 0.000 0.500 156 Y N 0.874 121.372 120.300 0.330 0.000 2.512 156 Y HA 0.085 4.635 4.550 -0.000 0.000 0.348 156 Y C 0.278 176.383 175.900 0.343 0.000 0.990 156 Y CA -1.053 57.202 58.100 0.259 0.000 1.033 156 Y CB 1.365 40.027 38.460 0.337 0.000 1.259 156 Y HN 0.695 nan 8.280 nan 0.000 0.461 157 D N -1.177 119.463 120.400 0.400 0.000 2.478 157 D HA 0.121 4.761 4.640 -0.000 0.000 0.269 157 D C 0.867 177.412 176.300 0.408 0.000 1.232 157 D CA -0.375 53.852 54.000 0.378 0.000 1.059 157 D CB 0.340 41.304 40.800 0.273 0.000 1.104 157 D HN 0.403 nan 8.370 nan 0.000 0.566 158 S N -2.035 113.829 115.700 0.274 0.000 2.584 158 S HA 0.066 4.535 4.470 -0.000 0.000 0.240 158 S C 1.287 176.084 174.600 0.329 0.000 0.975 158 S CA 0.351 58.690 58.200 0.231 0.000 0.949 158 S CB -0.566 62.702 63.200 0.113 0.000 0.761 158 S HN 0.677 nan 8.310 nan 0.000 0.536 159 A N 0.139 123.159 122.820 0.333 0.000 2.545 159 A HA 0.688 5.008 4.320 -0.000 0.000 0.263 159 A C 1.378 179.125 177.584 0.271 0.000 1.202 159 A CA 0.091 52.287 52.037 0.265 0.000 0.959 159 A CB -0.337 18.769 19.000 0.177 0.000 1.124 159 A HN 1.336 nan 8.150 nan 0.000 0.543 160 G N 0.154 109.193 108.800 0.398 0.000 2.160 160 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 160 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 160 G C 0.112 175.206 174.900 0.323 0.000 1.022 160 G CA 0.316 45.589 45.100 0.289 0.000 0.741 160 G HN 0.630 nan 8.290 nan 0.000 0.508 161 R N -0.761 119.912 120.500 0.289 0.000 2.428 161 R HA 0.617 4.957 4.340 -0.000 0.000 0.294 161 R C 0.330 176.668 176.300 0.064 0.000 1.000 161 R CA -1.027 55.176 56.100 0.173 0.000 0.960 161 R CB 1.300 31.654 30.300 0.090 0.000 1.076 161 R HN 0.239 nan 8.270 nan 0.000 0.475 162 I N 2.016 122.523 120.570 -0.105 0.000 2.529 162 I HA 0.041 4.211 4.170 -0.000 0.000 0.284 162 I C 0.341 176.231 176.117 -0.379 0.000 1.082 162 I CA 0.346 61.373 61.300 -0.454 0.000 1.406 162 I CB 0.500 38.258 38.000 -0.404 0.000 1.405 162 I HN 0.571 nan 8.210 nan 0.000 0.548 163 R N 5.951 126.123 120.500 -0.545 0.000 2.539 163 R HA 0.302 4.642 4.340 -0.000 0.000 0.342 163 R C -0.599 175.338 176.300 -0.605 0.000 0.941 163 R CA -0.243 55.415 56.100 -0.736 0.000 1.146 163 R CB 0.051 29.361 30.300 -1.650 0.000 1.541 163 R HN 0.679 nan 8.270 nan 0.000 0.525 164 K N -0.383 119.813 120.400 -0.339 0.000 2.707 164 K HA 0.333 4.652 4.320 -0.000 0.000 0.275 164 K C -1.054 175.539 176.600 -0.012 0.000 1.060 164 K CA 0.376 56.590 56.287 -0.122 0.000 0.969 164 K CB 0.870 33.336 32.500 -0.056 0.000 1.379 164 K HN 0.198 nan 8.250 nan 0.000 0.409 165 G N 3.387 112.180 108.800 -0.013 0.000 2.373 165 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.634 165 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.634 165 G C -2.569 172.264 174.900 -0.112 0.000 1.267 165 G CA -0.414 44.682 45.100 -0.007 0.000 1.008 165 G HN 0.399 nan 8.290 nan 0.000 0.497 166 P HA 0.319 nan 4.420 nan 0.000 0.222 166 P C 1.258 178.382 177.300 -0.295 0.000 1.153 166 P CA 1.372 64.245 63.100 -0.378 0.000 0.798 166 P CB -0.017 31.167 31.700 -0.860 0.000 0.796 167 A N 1.756 124.456 122.820 -0.200 0.000 2.584 167 A HA 0.051 4.371 4.320 -0.000 0.000 0.239 167 A C -1.070 176.478 177.584 -0.060 0.000 1.043 167 A CA -0.164 51.853 52.037 -0.033 0.000 0.756 167 A CB -0.420 18.575 19.000 -0.010 0.000 0.963 167 A HN 0.186 nan 8.150 nan 0.000 0.511 168 P HA 0.130 nan 4.420 nan 0.000 0.251 168 P C 0.128 177.421 177.300 -0.011 0.000 1.198 168 P CA 0.594 63.683 63.100 -0.018 0.000 0.847 168 P CB 0.668 32.368 31.700 0.001 0.000 1.082 169 E N -0.275 119.938 120.200 0.021 0.000 2.428 169 E HA 0.336 4.686 4.350 -0.000 0.000 0.259 169 E C -0.351 176.299 176.600 0.083 0.000 0.930 169 E CA -1.004 55.417 56.400 0.034 0.000 0.823 169 E CB 0.741 30.464 29.700 0.038 0.000 1.403 169 E HN -0.085 nan 8.360 nan 0.000 0.415 170 N N 0.549 119.307 118.700 0.096 0.000 2.493 170 N HA 0.268 5.008 4.740 -0.000 0.000 0.275 170 N C -0.359 175.253 175.510 0.170 0.000 1.186 170 N CA -0.335 52.817 53.050 0.170 0.000 0.978 170 N CB 0.593 39.150 38.487 0.117 0.000 1.184 170 N HN 0.303 nan 8.380 nan 0.000 0.487 171 L N 1.881 123.201 121.223 0.162 0.000 2.499 171 L HA 0.126 4.465 4.340 -0.000 0.000 0.273 171 L C -1.933 174.959 176.870 0.037 0.000 1.195 171 L CA -1.196 53.639 54.840 -0.008 0.000 0.882 171 L CB -0.248 41.672 42.059 -0.232 0.000 1.133 171 L HN 0.212 nan 8.230 nan 0.000 0.483 172 P HA 0.232 nan 4.420 nan 0.000 0.275 172 P C -0.704 176.702 177.300 0.178 0.000 1.228 172 P CA -0.177 63.023 63.100 0.168 0.000 0.786 172 P CB 0.771 32.611 31.700 0.234 0.000 0.927 173 I N 4.900 125.533 120.570 0.105 0.000 2.336 173 I HA 0.362 4.531 4.170 -0.000 0.000 0.292 173 I C -1.896 174.243 176.117 0.036 0.000 0.991 173 I CA -2.249 59.058 61.300 0.011 0.000 1.227 173 I CB 1.525 39.531 38.000 0.010 0.000 1.366 173 I HN 0.266 nan 8.210 nan 0.000 0.466 174 P HA 0.236 nan 4.420 nan 0.000 0.280 174 P C -0.645 176.624 177.300 -0.052 0.000 1.272 174 P CA -0.670 62.416 63.100 -0.024 0.000 0.819 174 P CB 0.954 32.448 31.700 -0.344 0.000 1.122 175 L N 0.447 121.670 121.223 -0.001 0.000 2.615 175 L HA 0.282 4.622 4.340 -0.000 0.000 0.271 175 L C 0.774 177.566 176.870 -0.129 0.000 1.183 175 L CA 0.457 55.275 54.840 -0.037 0.000 0.933 175 L CB -0.642 41.413 42.059 -0.007 0.000 1.199 175 L HN 0.500 nan 8.230 nan 0.000 0.487 176 A N 5.534 128.280 122.820 -0.124 0.000 2.556 176 A HA 0.939 5.258 4.320 -0.000 0.000 0.294 176 A C -1.173 176.351 177.584 -0.099 0.000 1.091 176 A CA -0.711 51.219 52.037 -0.178 0.000 0.704 176 A CB 2.062 20.946 19.000 -0.194 0.000 1.300 176 A HN 0.650 nan 8.150 nan 0.000 0.406 177 K N 0.148 120.478 120.400 -0.116 0.000 2.653 177 K HA 0.432 4.752 4.320 -0.000 0.000 0.274 177 K C -1.932 174.660 176.600 -0.013 0.000 0.974 177 K CA -0.763 55.526 56.287 0.003 0.000 0.868 177 K CB 0.467 32.963 32.500 -0.006 0.000 1.408 177 K HN 0.288 nan 8.250 nan 0.000 0.397 178 F N 2.316 122.177 119.950 -0.148 0.000 2.467 178 F HA 0.204 4.731 4.527 -0.001 0.000 0.362 178 F C 1.280 177.023 175.800 -0.095 0.000 1.090 178 F CA -0.711 57.192 58.000 -0.161 0.000 1.202 178 F CB 0.702 39.590 39.000 -0.187 0.000 1.113 178 F HN 0.532 nan 8.300 nan 0.000 0.541 179 I N -0.527 120.067 120.570 0.041 0.000 3.928 179 I HA 0.349 4.519 4.170 -0.000 0.000 0.335 179 I C -0.569 175.585 176.117 0.062 0.000 1.325 179 I CA -0.137 61.199 61.300 0.059 0.000 1.107 179 I CB -0.734 37.320 38.000 0.091 0.000 1.014 179 I HN 0.484 nan 8.210 nan 0.000 0.400 180 D N -1.576 118.871 120.400 0.077 0.000 2.890 180 D HA 0.035 4.674 4.640 -0.000 0.000 0.306 180 D C 0.013 176.379 176.300 0.109 0.000 1.280 180 D CA -0.603 53.436 54.000 0.065 0.000 0.742 180 D CB 0.183 41.003 40.800 0.033 0.000 1.266 180 D HN 0.015 nan 8.370 nan 0.000 0.433 181 E N -0.962 119.286 120.200 0.079 0.000 2.333 181 E HA -0.058 4.292 4.350 -0.000 0.000 0.198 181 E C 0.694 177.364 176.600 0.116 0.000 1.007 181 E CA 1.404 57.862 56.400 0.096 0.000 0.845 181 E CB 0.020 29.753 29.700 0.056 0.000 0.766 181 E HN 0.430 nan 8.360 nan 0.000 0.507 182 T N -0.264 114.320 114.554 0.050 0.000 3.144 182 T HA 0.073 4.423 4.350 -0.000 0.000 0.290 182 T C -0.458 174.153 174.700 -0.149 0.000 0.966 182 T CA -0.106 61.984 62.100 -0.016 0.000 0.907 182 T CB 0.554 69.423 68.868 0.002 0.000 1.152 182 T HN -0.097 nan 8.240 nan 0.000 0.532 183 T N 2.176 116.618 114.554 -0.188 0.000 2.841 183 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 183 T C -0.608 173.803 174.700 -0.482 0.000 0.991 183 T CA -0.422 61.517 62.100 -0.268 0.000 0.966 183 T CB 1.461 70.281 68.868 -0.081 0.000 0.962 183 T HN 0.199 nan 8.240 nan 0.000 0.438 184 I N 3.268 123.460 120.570 -0.630 0.000 2.437 184 I HA 0.419 4.589 4.170 -0.000 0.000 0.298 184 I C 0.164 175.980 176.117 -0.502 0.000 0.984 184 I CA -0.964 59.903 61.300 -0.722 0.000 1.214 184 I CB 1.709 39.216 38.000 -0.821 0.000 1.365 184 I HN 0.615 nan 8.210 nan 0.000 0.469 185 Q N 6.844 126.341 119.800 -0.504 0.000 2.454 185 Q HA 0.560 4.900 4.340 -0.000 0.000 0.255 185 Q C -1.491 174.125 176.000 -0.641 0.000 1.034 185 Q CA -0.594 54.767 55.803 -0.737 0.000 0.736 185 Q CB 1.110 29.258 28.738 -0.984 0.000 1.210 185 Q HN 0.566 nan 8.270 nan 0.000 0.500 186 L N 2.270 123.073 121.223 -0.701 0.000 2.473 186 L HA 0.580 4.920 4.340 -0.000 0.000 0.268 186 L C 1.060 177.529 176.870 -0.669 0.000 1.215 186 L CA 0.550 54.950 54.840 -0.732 0.000 0.823 186 L CB -0.146 41.282 42.059 -1.052 0.000 1.099 186 L HN 1.048 nan 8.230 nan 0.000 0.483 187 G N 0.000 108.574 108.800 -0.377 0.000 5.446 187 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 187 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925