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_R 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 0.000 174.868 174.900 -0.054 0.000 0.946 9 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 10 T N -1.883 112.632 114.554 -0.065 0.000 2.843 10 T HA 0.593 4.943 4.350 0.000 0.000 0.302 10 T C 0.410 175.084 174.700 -0.043 0.000 1.232 10 T CA -0.487 61.575 62.100 -0.062 0.000 1.009 10 T CB 2.299 71.113 68.868 -0.091 0.000 1.254 10 T HN 0.926 nan 8.240 nan 0.000 0.504 11 R N 0.435 120.928 120.500 -0.011 0.000 2.362 11 R HA 0.257 4.598 4.340 0.000 0.000 0.227 11 R C 1.249 177.624 176.300 0.125 0.000 0.905 11 R CA -0.083 56.054 56.100 0.062 0.000 1.067 11 R CB -0.490 29.829 30.300 0.032 0.000 1.078 11 R HN 0.573 nan 8.270 nan 0.000 0.516 12 R N 1.155 121.650 120.500 -0.008 0.000 2.140 12 R HA 0.013 4.354 4.340 0.000 0.000 0.213 12 R C 1.238 177.373 176.300 -0.275 0.000 1.059 12 R CA 1.540 57.579 56.100 -0.102 0.000 1.000 12 R CB -0.491 29.698 30.300 -0.185 0.000 0.910 12 R HN 0.209 nan 8.270 nan 0.000 0.455 13 D N -0.925 119.328 120.400 -0.244 0.000 2.269 13 D HA -0.128 4.512 4.640 0.000 0.000 0.208 13 D C 1.411 177.542 176.300 -0.282 0.000 0.963 13 D CA 0.701 54.503 54.000 -0.331 0.000 0.864 13 D CB -0.052 40.569 40.800 -0.298 0.000 0.936 13 D HN 0.278 nan 8.370 nan 0.000 0.505 14 F N 0.398 120.228 119.950 -0.200 0.000 2.128 14 F HA -0.016 4.512 4.527 0.000 0.000 0.295 14 F C 1.813 177.650 175.800 0.063 0.000 1.100 14 F CA 0.727 58.669 58.000 -0.098 0.000 1.260 14 F CB -0.671 38.298 39.000 -0.052 0.000 1.009 14 F HN 0.016 nan 8.300 nan 0.000 0.476 15 L N -0.054 121.033 121.223 -0.226 0.000 2.042 15 L HA -0.235 4.105 4.340 0.000 0.000 0.210 15 L C 1.856 178.751 176.870 0.042 0.000 1.076 15 L CA 1.824 56.554 54.840 -0.183 0.000 0.749 15 L CB -1.374 40.766 42.059 0.135 0.000 0.893 15 L HN 0.228 nan 8.230 nan 0.000 0.432 16 Y N -1.823 118.434 120.300 -0.071 0.000 2.680 16 Y HA -0.133 4.417 4.550 0.000 0.000 0.303 16 Y C 1.379 177.427 175.900 0.246 0.000 1.166 16 Y CA 0.393 58.529 58.100 0.060 0.000 1.344 16 Y CB -0.573 37.943 38.460 0.093 0.000 1.002 16 Y HN 0.275 nan 8.280 nan 0.000 0.537 17 Y N -2.331 117.932 120.300 -0.061 0.000 2.664 17 Y HA 0.335 4.885 4.550 0.000 0.000 0.278 17 Y C 2.259 178.050 175.900 -0.182 0.000 1.130 17 Y CA -0.055 57.987 58.100 -0.097 0.000 1.260 17 Y CB -0.842 37.576 38.460 -0.071 0.000 1.369 17 Y HN -0.077 nan 8.280 nan 0.000 0.499 18 A N -0.627 122.063 122.820 -0.217 0.000 2.019 18 A HA -0.134 4.187 4.320 0.000 0.000 0.219 18 A C 2.150 179.651 177.584 -0.137 0.000 1.164 18 A CA 2.320 54.191 52.037 -0.277 0.000 0.644 18 A CB -0.915 17.715 19.000 -0.616 0.000 0.805 18 A HN 0.389 nan 8.150 nan 0.000 0.449 19 T N -0.356 114.132 114.554 -0.110 0.000 2.739 19 T HA 0.161 4.512 4.350 0.000 0.000 0.246 19 T C 2.306 176.963 174.700 -0.072 0.000 1.058 19 T CA 1.312 63.362 62.100 -0.082 0.000 1.184 19 T CB -0.528 68.284 68.868 -0.094 0.000 0.887 19 T HN 0.556 nan 8.240 nan 0.000 0.408 20 A N 1.122 123.900 122.820 -0.070 0.000 2.042 20 A HA -0.025 4.295 4.320 0.000 0.000 0.222 20 A C 2.364 179.894 177.584 -0.090 0.000 1.167 20 A CA 2.160 54.145 52.037 -0.086 0.000 0.649 20 A CB -1.322 17.611 19.000 -0.111 0.000 0.809 20 A HN 0.551 nan 8.150 nan 0.000 0.457 21 G N -0.745 108.004 108.800 -0.084 0.000 2.424 21 G HA2 0.071 4.031 3.960 0.000 0.000 0.214 21 G HA3 0.071 4.031 3.960 0.000 0.000 0.214 21 G C 1.760 176.633 174.900 -0.046 0.000 1.202 21 G CA 1.169 46.228 45.100 -0.068 0.000 0.793 21 G HN 0.848 nan 8.290 nan 0.000 0.534 22 A N 0.762 123.557 122.820 -0.040 0.000 2.024 22 A HA 0.152 4.472 4.320 0.000 0.000 0.220 22 A C 2.557 180.125 177.584 -0.028 0.000 1.164 22 A CA 2.075 54.096 52.037 -0.027 0.000 0.643 22 A CB -0.865 18.120 19.000 -0.025 0.000 0.806 22 A HN 0.523 nan 8.150 nan 0.000 0.451 23 G N -0.425 108.351 108.800 -0.039 0.000 2.464 23 G HA2 0.033 3.994 3.960 0.000 0.000 0.214 23 G HA3 0.033 3.994 3.960 0.000 0.000 0.214 23 G C 1.789 176.671 174.900 -0.030 0.000 1.218 23 G CA 1.287 46.365 45.100 -0.036 0.000 0.794 23 G HN 0.820 nan 8.290 nan 0.000 0.542 24 A N -0.009 122.788 122.820 -0.038 0.000 2.032 24 A HA 0.005 4.326 4.320 0.000 0.000 0.221 24 A C 2.572 180.144 177.584 -0.020 0.000 1.165 24 A CA 2.030 54.048 52.037 -0.032 0.000 0.645 24 A CB -0.563 18.410 19.000 -0.045 0.000 0.807 24 A HN 0.310 nan 8.150 nan 0.000 0.453 25 V N -0.441 119.462 119.914 -0.019 0.000 2.358 25 V HA -0.215 3.905 4.120 0.000 0.000 0.246 25 V C 3.010 179.105 176.094 0.001 0.000 1.047 25 V CA 1.853 64.147 62.300 -0.010 0.000 1.035 25 V CB -1.338 30.480 31.823 -0.009 0.000 0.658 25 V HN 0.624 nan 8.190 nan 0.000 0.452 26 A N 0.173 122.993 122.820 -0.000 0.000 1.858 26 A HA -0.230 4.090 4.320 0.000 0.000 0.216 26 A C 2.412 180.004 177.584 0.013 0.000 1.190 26 A CA 2.539 54.581 52.037 0.007 0.000 0.617 26 A CB -1.255 17.744 19.000 -0.001 0.000 0.827 26 A HN 0.476 nan 8.150 nan 0.000 0.443 27 T N -0.009 114.548 114.554 0.005 0.000 2.680 27 T HA -0.176 4.174 4.350 0.000 0.000 0.268 27 T C 1.862 176.579 174.700 0.028 0.000 1.033 27 T CA 1.785 63.891 62.100 0.010 0.000 1.152 27 T CB -0.743 68.125 68.868 -0.001 0.000 0.859 27 T HN 0.634 nan 8.240 nan 0.000 0.452 28 G N 1.007 109.824 108.800 0.029 0.000 2.414 28 G HA2 0.004 3.964 3.960 0.000 0.000 0.215 28 G HA3 0.004 3.964 3.960 0.000 0.000 0.215 28 G C 1.868 176.826 174.900 0.097 0.000 1.188 28 G CA 0.803 45.933 45.100 0.051 0.000 0.783 28 G HN 0.599 nan 8.290 nan 0.000 0.537 29 A N 0.928 123.795 122.820 0.079 0.000 2.032 29 A HA 0.189 4.509 4.320 0.000 0.000 0.221 29 A C 2.689 180.340 177.584 0.112 0.000 1.165 29 A CA 2.365 54.468 52.037 0.108 0.000 0.645 29 A CB -0.550 18.490 19.000 0.066 0.000 0.807 29 A HN 0.737 nan 8.150 nan 0.000 0.453 30 A N -0.808 122.056 122.820 0.073 0.000 1.843 30 A HA 0.118 4.438 4.320 0.000 0.000 0.213 30 A C 2.184 179.799 177.584 0.051 0.000 1.202 30 A CA 1.401 53.465 52.037 0.045 0.000 0.607 30 A CB -1.000 18.015 19.000 0.025 0.000 0.847 30 A HN 0.357 nan 8.150 nan 0.000 0.445 31 V N -0.631 119.325 119.914 0.071 0.000 2.287 31 V HA -0.313 3.807 4.120 0.000 0.000 0.248 31 V C 2.200 178.374 176.094 0.133 0.000 1.053 31 V CA 1.998 64.345 62.300 0.078 0.000 1.027 31 V CB -1.076 30.795 31.823 0.081 0.000 0.646 31 V HN 0.798 nan 8.190 nan 0.000 0.447 32 W N 2.654 123.945 121.300 -0.015 0.000 2.285 32 W HA -0.241 4.419 4.660 0.000 0.000 0.333 32 W C -0.248 176.262 176.519 -0.014 0.000 1.290 32 W CA 2.380 59.717 57.345 -0.014 0.000 1.234 32 W CB -1.635 27.817 29.460 -0.013 0.000 1.154 32 W HN 0.298 nan 8.180 nan 0.000 0.463 33 P HA -0.206 nan 4.420 nan 0.000 0.221 33 P C 1.806 178.892 177.300 -0.358 0.000 1.145 33 P CA 1.674 64.467 63.100 -0.512 0.000 0.795 33 P CB -0.501 31.057 31.700 -0.236 0.000 0.775 34 L N -1.418 119.674 121.223 -0.218 0.000 2.291 34 L HA -0.023 4.317 4.340 0.000 0.000 0.214 34 L C 2.542 179.311 176.870 -0.169 0.000 1.120 34 L CA 0.862 55.615 54.840 -0.146 0.000 0.799 34 L CB -0.342 41.674 42.059 -0.072 0.000 0.925 34 L HN -0.079 nan 8.230 nan 0.000 0.446 35 I N -1.114 119.312 120.570 -0.240 0.000 2.729 35 I HA -0.131 4.039 4.170 0.000 0.000 0.256 35 I C 2.062 177.953 176.117 -0.377 0.000 1.115 35 I CA 0.504 61.677 61.300 -0.211 0.000 1.446 35 I CB -0.241 37.726 38.000 -0.056 0.000 1.176 35 I HN 0.171 nan 8.210 nan 0.000 0.446 36 N N 1.433 119.646 118.700 -0.811 0.000 2.272 36 N HA -0.265 4.475 4.740 0.000 0.000 0.185 36 N C 1.942 177.206 175.510 -0.409 0.000 1.014 36 N CA 1.215 53.764 53.050 -0.834 0.000 0.870 36 N CB -0.167 37.438 38.487 -1.471 0.000 0.975 36 N HN 0.334 nan 8.380 nan 0.000 0.433 37 Q N -0.053 119.546 119.800 -0.334 0.000 2.364 37 Q HA -0.137 4.203 4.340 0.000 0.000 0.209 37 Q C 1.356 177.268 176.000 -0.146 0.000 0.977 37 Q CA 1.113 56.793 55.803 -0.204 0.000 0.885 37 Q CB -0.226 28.413 28.738 -0.166 0.000 0.941 37 Q HN 0.544 nan 8.270 nan 0.000 0.464 38 M N 0.532 120.044 119.600 -0.147 0.000 2.506 38 M HA 0.041 4.521 4.480 0.000 0.000 0.260 38 M C 0.313 176.564 176.300 -0.082 0.000 1.104 38 M CA -0.048 55.194 55.300 -0.098 0.000 1.112 38 M CB 0.160 32.710 32.600 -0.082 0.000 1.401 38 M HN 0.055 nan 8.290 nan 0.000 0.473 39 N N 1.213 119.857 118.700 -0.094 0.000 2.371 39 N HA 0.134 4.874 4.740 0.000 0.000 0.243 39 N C -2.347 173.131 175.510 -0.054 0.000 1.287 39 N CA -0.728 52.286 53.050 -0.060 0.000 0.911 39 N CB -0.358 38.102 38.487 -0.045 0.000 1.142 39 N HN -0.096 nan 8.380 nan 0.000 0.451 40 P HA -0.022 nan 4.420 nan 0.000 0.260 40 P C -0.508 176.769 177.300 -0.039 0.000 1.172 40 P CA 0.399 63.475 63.100 -0.040 0.000 0.760 40 P CB 0.213 31.892 31.700 -0.036 0.000 0.773 41 S N 2.720 118.396 115.700 -0.040 0.000 2.562 41 S HA 0.225 4.696 4.470 0.000 0.000 0.281 41 S C 1.573 176.156 174.600 -0.029 0.000 1.333 41 S CA -0.216 57.961 58.200 -0.038 0.000 1.052 41 S CB 0.892 64.070 63.200 -0.037 0.000 0.884 41 S HN 0.559 nan 8.310 nan 0.000 0.506 42 A N 1.649 124.454 122.820 -0.024 0.000 2.298 42 A HA -0.184 4.136 4.320 0.000 0.000 0.215 42 A C 1.804 179.378 177.584 -0.016 0.000 1.193 42 A CA 1.558 53.585 52.037 -0.017 0.000 0.697 42 A CB -0.704 18.288 19.000 -0.013 0.000 0.774 42 A HN 0.957 nan 8.150 nan 0.000 0.492 43 D N -0.533 119.856 120.400 -0.019 0.000 2.338 43 D HA -0.068 4.572 4.640 0.000 0.000 0.208 43 D C 1.695 177.983 176.300 -0.020 0.000 0.997 43 D CA 1.228 55.218 54.000 -0.017 0.000 0.880 43 D CB -0.770 40.020 40.800 -0.017 0.000 0.980 43 D HN 0.459 nan 8.370 nan 0.000 0.509 44 V N -0.607 119.290 119.914 -0.027 0.000 2.488 44 V HA -0.130 3.991 4.120 0.000 0.000 0.246 44 V C 2.315 178.387 176.094 -0.036 0.000 1.046 44 V CA 0.943 63.222 62.300 -0.035 0.000 1.053 44 V CB -1.081 30.715 31.823 -0.044 0.000 0.679 44 V HN -0.022 nan 8.190 nan 0.000 0.458 45 Q N 1.023 120.805 119.800 -0.029 0.000 2.443 45 Q HA -0.016 4.325 4.340 0.000 0.000 0.213 45 Q C 2.154 178.145 176.000 -0.015 0.000 0.982 45 Q CA 1.435 57.224 55.803 -0.024 0.000 0.894 45 Q CB -0.333 28.395 28.738 -0.016 0.000 0.947 45 Q HN 0.801 nan 8.270 nan 0.000 0.480 46 A N 0.361 123.174 122.820 -0.012 0.000 2.218 46 A HA 0.120 4.440 4.320 0.000 0.000 0.209 46 A C 0.780 178.366 177.584 0.003 0.000 1.168 46 A CA -0.153 51.883 52.037 -0.001 0.000 0.804 46 A CB 0.001 19.001 19.000 0.001 0.000 0.834 46 A HN 0.198 nan 8.150 nan 0.000 0.482 47 L N -0.134 121.082 121.223 -0.013 0.000 2.490 47 L HA 0.269 4.609 4.340 0.000 0.000 0.274 47 L C 1.160 178.035 176.870 0.008 0.000 1.201 47 L CA -0.082 54.749 54.840 -0.014 0.000 0.869 47 L CB 0.812 42.831 42.059 -0.066 0.000 1.123 47 L HN 0.343 nan 8.230 nan 0.000 0.484 48 A N 2.827 125.683 122.820 0.059 0.000 2.713 48 A HA 0.573 4.893 4.320 0.000 0.000 0.212 48 A C 0.329 178.042 177.584 0.216 0.000 2.263 48 A CA 0.585 52.686 52.037 0.107 0.000 1.645 48 A CB 0.501 19.563 19.000 0.103 0.000 1.159 48 A HN 0.626 nan 8.150 nan 0.000 0.394 49 S N -1.270 114.571 115.700 0.235 0.000 2.667 49 S HA 0.762 5.233 4.470 0.000 0.000 0.292 49 S C -0.613 174.105 174.600 0.196 0.000 1.126 49 S CA 0.007 58.349 58.200 0.237 0.000 0.881 49 S CB 1.240 64.460 63.200 0.034 0.000 1.132 49 S HN 1.419 nan 8.310 nan 0.000 0.492 50 I N -1.941 118.591 120.570 -0.064 0.000 3.279 50 I HA 0.825 4.995 4.170 0.000 0.000 0.315 50 I C -2.016 173.934 176.117 -0.278 0.000 1.187 50 I CA -1.381 59.936 61.300 0.028 0.000 0.953 50 I CB 1.935 39.965 38.000 0.049 0.000 1.279 50 I HN 0.571 nan 8.210 nan 0.000 0.465 51 F N 1.880 121.746 119.950 -0.139 0.000 2.547 51 F HA 0.695 5.222 4.527 0.000 0.000 0.316 51 F C -0.378 175.323 175.800 -0.164 0.000 1.121 51 F CA -0.858 57.042 58.000 -0.167 0.000 0.911 51 F CB 2.157 41.085 39.000 -0.121 0.000 1.179 51 F HN 0.144 nan 8.300 nan 0.000 0.443 52 V N 1.386 121.242 119.914 -0.097 0.000 2.513 52 V HA 0.354 4.475 4.120 0.000 0.000 0.299 52 V C -0.885 175.136 176.094 -0.122 0.000 1.035 52 V CA -0.815 61.416 62.300 -0.115 0.000 0.889 52 V CB 1.994 33.704 31.823 -0.188 0.000 0.988 52 V HN 0.664 nan 8.190 nan 0.000 0.440 53 D N 2.645 123.001 120.400 -0.073 0.000 2.280 53 D HA 0.393 5.033 4.640 0.000 0.000 0.243 53 D C 0.392 176.651 176.300 -0.068 0.000 1.129 53 D CA -0.314 53.646 54.000 -0.067 0.000 0.848 53 D CB 1.670 42.455 40.800 -0.025 0.000 1.107 53 D HN 0.425 nan 8.370 nan 0.000 0.471 54 V N 1.354 121.204 119.914 -0.106 0.000 3.043 54 V HA 0.233 4.353 4.120 0.000 0.000 0.357 54 V C 1.304 177.433 176.094 0.058 0.000 1.372 54 V CA -0.249 62.020 62.300 -0.050 0.000 1.214 54 V CB -0.002 31.666 31.823 -0.258 0.000 1.224 54 V HN 0.385 nan 8.190 nan 0.000 0.507 55 S N 2.528 118.254 115.700 0.043 0.000 2.359 55 S HA -0.180 4.290 4.470 0.000 0.000 0.224 55 S C 2.122 176.782 174.600 0.100 0.000 1.035 55 S CA 2.177 60.419 58.200 0.070 0.000 1.018 55 S CB -0.295 62.930 63.200 0.042 0.000 0.876 55 S HN 0.973 nan 8.310 nan 0.000 0.448 56 S N 0.986 116.738 115.700 0.087 0.000 2.496 56 S HA 0.088 4.558 4.470 0.000 0.000 0.224 56 S C 0.648 175.315 174.600 0.111 0.000 0.996 56 S CA -0.164 58.087 58.200 0.085 0.000 0.927 56 S CB -0.586 62.649 63.200 0.059 0.000 0.774 56 S HN 0.190 nan 8.310 nan 0.000 0.524 57 V N 3.077 123.092 119.914 0.169 0.000 2.442 57 V HA 0.166 4.286 4.120 0.000 0.000 0.272 57 V C 0.490 176.680 176.094 0.159 0.000 0.989 57 V CA 0.093 62.514 62.300 0.202 0.000 1.123 57 V CB -0.912 31.139 31.823 0.380 0.000 1.008 57 V HN 0.348 nan 8.190 nan 0.000 0.469 58 E N 8.334 128.578 120.200 0.074 0.000 2.349 58 E HA 0.343 4.694 4.350 0.000 0.000 0.265 58 E C -2.281 174.300 176.600 -0.032 0.000 1.064 58 E CA -1.981 54.436 56.400 0.027 0.000 0.886 58 E CB 0.831 30.541 29.700 0.016 0.000 1.036 58 E HN 0.431 nan 8.360 nan 0.000 0.413 59 P HA 0.129 nan 4.420 nan 0.000 0.271 59 P C 0.156 177.404 177.300 -0.088 0.000 1.220 59 P CA 0.437 63.461 63.100 -0.126 0.000 0.768 59 P CB 0.908 32.531 31.700 -0.128 0.000 0.848 60 G N 1.203 109.945 108.800 -0.097 0.000 2.163 60 G HA2 -0.140 3.820 3.960 0.000 0.000 0.213 60 G HA3 -0.140 3.820 3.960 0.000 0.000 0.213 60 G C -0.315 174.547 174.900 -0.065 0.000 0.991 60 G CA -0.303 44.749 45.100 -0.080 0.000 0.653 60 G HN 0.542 nan 8.290 nan 0.000 0.518 61 V N 1.031 120.916 119.914 -0.048 0.000 2.555 61 V HA 0.677 4.798 4.120 0.000 0.000 0.302 61 V C 0.288 176.390 176.094 0.014 0.000 1.038 61 V CA -0.584 61.707 62.300 -0.016 0.000 0.887 61 V CB 1.844 33.673 31.823 0.009 0.000 0.991 61 V HN 0.448 nan 8.190 nan 0.000 0.434 62 Q N 2.818 122.628 119.800 0.017 0.000 2.266 62 Q HA 0.688 5.028 4.340 0.000 0.000 0.261 62 Q C -1.665 174.374 176.000 0.065 0.000 0.985 62 Q CA -0.786 55.050 55.803 0.055 0.000 0.873 62 Q CB 2.022 30.766 28.738 0.010 0.000 1.306 62 Q HN 0.627 nan 8.270 nan 0.000 0.447 63 L N 2.728 124.016 121.223 0.109 0.000 2.342 63 L HA 0.460 4.800 4.340 0.000 0.000 0.276 63 L C -1.210 175.741 176.870 0.135 0.000 0.997 63 L CA 0.017 54.920 54.840 0.105 0.000 0.838 63 L CB 1.987 44.113 42.059 0.112 0.000 1.224 63 L HN 0.619 nan 8.230 nan 0.000 0.416 64 T N 3.832 118.464 114.554 0.131 0.000 2.799 64 T HA 0.719 5.069 4.350 0.000 0.000 0.286 64 T C -0.450 174.334 174.700 0.140 0.000 0.973 64 T CA -0.470 61.754 62.100 0.206 0.000 1.035 64 T CB 1.600 70.603 68.868 0.225 0.000 0.932 64 T HN 0.310 nan 8.240 nan 0.000 0.469 65 V N 2.434 122.428 119.914 0.133 0.000 3.007 65 V HA 0.513 4.633 4.120 0.000 0.000 0.311 65 V C -0.265 175.893 176.094 0.107 0.000 1.120 65 V CA -1.159 61.192 62.300 0.085 0.000 0.980 65 V CB 2.532 34.370 31.823 0.025 0.000 1.033 65 V HN 0.800 nan 8.190 nan 0.000 0.429 66 K N 2.566 123.035 120.400 0.115 0.000 2.172 66 K HA 0.629 4.949 4.320 0.000 0.000 0.276 66 K C -1.831 174.912 176.600 0.238 0.000 1.013 66 K CA -0.286 56.091 56.287 0.149 0.000 0.913 66 K CB 1.056 33.621 32.500 0.108 0.000 1.055 66 K HN 0.495 nan 8.250 nan 0.000 0.461 67 F N 5.714 125.706 119.950 0.071 0.000 2.623 67 F HA 0.248 4.775 4.527 0.000 0.000 0.323 67 F C -0.481 175.435 175.800 0.192 0.000 1.158 67 F CA -0.829 57.216 58.000 0.074 0.000 1.030 67 F CB 0.681 39.654 39.000 -0.044 0.000 1.280 67 F HN 0.622 nan 8.300 nan 0.000 0.474 68 L N 6.239 127.218 121.223 -0.407 0.000 3.737 68 L HA -0.292 4.048 4.340 0.000 0.000 0.418 68 L C 1.221 178.014 176.870 -0.129 0.000 1.216 68 L CA 1.081 55.715 54.840 -0.343 0.000 0.915 68 L CB -1.832 39.939 42.059 -0.480 0.000 1.834 68 L HN 1.363 nan 8.230 nan 0.000 0.943 69 G N -1.051 107.723 108.800 -0.042 0.000 2.212 69 G HA2 -0.324 3.636 3.960 0.000 0.000 0.266 69 G HA3 -0.324 3.636 3.960 0.000 0.000 0.266 69 G C 0.347 175.252 174.900 0.009 0.000 0.978 69 G CA 1.079 46.169 45.100 -0.017 0.000 0.632 69 G HN 0.485 nan 8.290 nan 0.000 0.537 70 K N 1.140 121.578 120.400 0.062 0.000 2.221 70 K HA 0.590 4.910 4.320 0.000 0.000 0.243 70 K C -2.459 174.270 176.600 0.214 0.000 0.968 70 K CA -2.055 54.281 56.287 0.081 0.000 0.846 70 K CB 2.556 35.027 32.500 -0.049 0.000 1.141 70 K HN 0.036 nan 8.250 nan 0.000 0.434 71 P HA 0.280 nan 4.420 nan 0.000 0.279 71 P C -0.799 176.523 177.300 0.037 0.000 1.252 71 P CA -0.217 62.943 63.100 0.100 0.000 0.811 71 P CB 1.022 32.770 31.700 0.081 0.000 1.035 72 I N 1.888 122.451 120.570 -0.013 0.000 2.468 72 I HA 0.253 4.423 4.170 0.000 0.000 0.285 72 I C -0.508 175.626 176.117 0.029 0.000 1.039 72 I CA -0.881 60.314 61.300 -0.174 0.000 1.074 72 I CB 1.224 39.019 38.000 -0.342 0.000 1.228 72 I HN 0.100 nan 8.210 nan 0.000 0.436 73 F N 6.998 126.891 119.950 -0.095 0.000 2.410 73 F HA 0.424 4.951 4.527 0.000 0.000 0.348 73 F C 0.432 176.218 175.800 -0.022 0.000 1.106 73 F CA -0.899 57.075 58.000 -0.044 0.000 1.163 73 F CB 0.626 39.563 39.000 -0.105 0.000 1.129 73 F HN 0.167 nan 8.300 nan 0.000 0.516 74 I N 4.481 125.200 120.570 0.249 0.000 2.466 74 I HA 0.296 4.467 4.170 0.000 0.000 0.279 74 I C -0.234 176.041 176.117 0.262 0.000 1.033 74 I CA -0.444 60.987 61.300 0.218 0.000 1.123 74 I CB 1.308 39.397 38.000 0.149 0.000 1.237 74 I HN 0.493 nan 8.210 nan 0.000 0.460 75 R N 5.903 126.569 120.500 0.277 0.000 2.393 75 R HA 0.497 4.837 4.340 0.000 0.000 0.310 75 R C -0.508 175.821 176.300 0.047 0.000 0.968 75 R CA -0.761 55.455 56.100 0.194 0.000 0.867 75 R CB 1.664 32.129 30.300 0.274 0.000 1.124 75 R HN 0.521 nan 8.270 nan 0.000 0.450 76 R N 4.396 124.806 120.500 -0.151 0.000 2.215 76 R HA 0.241 4.581 4.340 0.000 0.000 0.337 76 R C -0.455 175.664 176.300 -0.303 0.000 1.010 76 R CA -0.489 55.273 56.100 -0.563 0.000 0.871 76 R CB 0.623 30.497 30.300 -0.710 0.000 1.134 76 R HN 0.583 nan 8.270 nan 0.000 0.477 77 R N 1.399 121.747 120.500 -0.253 0.000 2.582 77 R HA 0.096 4.437 4.340 0.000 0.000 0.271 77 R C 0.604 176.818 176.300 -0.144 0.000 1.078 77 R CA 0.031 56.047 56.100 -0.139 0.000 1.127 77 R CB 0.912 31.173 30.300 -0.066 0.000 1.038 77 R HN 0.635 nan 8.270 nan 0.000 0.500 78 T N -1.759 112.735 114.554 -0.100 0.000 2.771 78 T HA 0.102 4.452 4.350 0.000 0.000 0.290 78 T C 1.052 175.713 174.700 -0.065 0.000 1.005 78 T CA -0.681 61.370 62.100 -0.083 0.000 0.944 78 T CB 0.781 69.607 68.868 -0.070 0.000 1.147 78 T HN 0.544 nan 8.240 nan 0.000 0.534 79 E N 0.099 120.269 120.200 -0.051 0.000 2.076 79 E HA 0.025 4.375 4.350 0.000 0.000 0.190 79 E C 2.540 179.123 176.600 -0.029 0.000 0.979 79 E CA 0.813 57.190 56.400 -0.037 0.000 0.807 79 E CB -0.442 29.239 29.700 -0.031 0.000 0.761 79 E HN 0.726 nan 8.360 nan 0.000 0.454 80 A N 1.784 124.585 122.820 -0.033 0.000 1.903 80 A HA -0.307 4.013 4.320 0.000 0.000 0.219 80 A C 1.674 179.245 177.584 -0.022 0.000 1.191 80 A CA 2.316 54.336 52.037 -0.029 0.000 0.638 80 A CB -0.713 18.264 19.000 -0.037 0.000 0.823 80 A HN 0.138 nan 8.150 nan 0.000 0.451 81 D N -0.396 119.987 120.400 -0.030 0.000 2.144 81 D HA -0.105 4.536 4.640 0.000 0.000 0.199 81 D C 1.741 178.048 176.300 0.013 0.000 0.984 81 D CA 1.475 55.465 54.000 -0.016 0.000 0.834 81 D CB -0.202 40.579 40.800 -0.033 0.000 0.955 81 D HN 0.584 nan 8.370 nan 0.000 0.465 82 I N -0.087 120.484 120.570 0.002 0.000 2.584 82 I HA -0.093 4.077 4.170 0.000 0.000 0.255 82 I C 2.140 178.268 176.117 0.019 0.000 1.145 82 I CA 0.389 61.698 61.300 0.015 0.000 1.462 82 I CB -0.120 37.878 38.000 -0.002 0.000 1.102 82 I HN -0.090 nan 8.210 nan 0.000 0.433 83 E N 1.928 122.133 120.200 0.008 0.000 2.013 83 E HA -0.243 4.107 4.350 0.000 0.000 0.202 83 E C 2.029 178.642 176.600 0.022 0.000 1.018 83 E CA 1.914 58.320 56.400 0.009 0.000 0.834 83 E CB -0.313 29.387 29.700 -0.001 0.000 0.770 83 E HN 0.207 nan 8.360 nan 0.000 0.459 84 L N 0.168 121.406 121.223 0.025 0.000 2.129 84 L HA -0.095 4.245 4.340 0.000 0.000 0.212 84 L C 2.335 179.244 176.870 0.065 0.000 1.087 84 L CA 1.971 56.835 54.840 0.041 0.000 0.757 84 L CB -1.045 41.040 42.059 0.043 0.000 0.896 84 L HN 0.348 nan 8.230 nan 0.000 0.434 85 G N -0.863 107.979 108.800 0.070 0.000 2.408 85 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 85 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 85 G C 1.748 176.691 174.900 0.072 0.000 1.150 85 G CA 0.347 45.500 45.100 0.088 0.000 0.776 85 G HN 0.357 nan 8.290 nan 0.000 0.542 86 R N 0.549 121.081 120.500 0.053 0.000 2.246 86 R HA 0.061 4.401 4.340 0.000 0.000 0.199 86 R C 2.132 178.456 176.300 0.039 0.000 0.984 86 R CA 0.970 57.096 56.100 0.044 0.000 1.015 86 R CB 0.046 30.366 30.300 0.033 0.000 0.930 86 R HN 0.431 nan 8.270 nan 0.000 0.475 87 S N 0.023 115.747 115.700 0.041 0.000 2.614 87 S HA 0.149 4.619 4.470 0.000 0.000 0.230 87 S C 0.289 174.916 174.600 0.046 0.000 0.952 87 S CA -0.530 57.691 58.200 0.035 0.000 0.949 87 S CB 0.356 63.571 63.200 0.026 0.000 0.786 87 S HN -0.107 nan 8.310 nan 0.000 0.478 88 V N 3.159 123.108 119.914 0.059 0.000 2.357 88 V HA 0.411 4.531 4.120 0.000 0.000 0.284 88 V C -0.548 175.582 176.094 0.059 0.000 1.018 88 V CA -0.695 61.648 62.300 0.072 0.000 0.841 88 V CB 1.484 33.367 31.823 0.100 0.000 0.991 88 V HN 0.428 nan 8.190 nan 0.000 0.437 89 Q N 4.048 123.879 119.800 0.052 0.000 2.286 89 Q HA 0.291 4.631 4.340 0.000 0.000 0.257 89 Q C 0.043 176.067 176.000 0.040 0.000 0.941 89 Q CA -0.616 55.211 55.803 0.041 0.000 0.912 89 Q CB 1.351 30.109 28.738 0.034 0.000 1.192 89 Q HN 0.586 nan 8.270 nan 0.000 0.410 90 L N 1.630 122.874 121.223 0.035 0.000 3.566 90 L HA 0.054 4.394 4.340 0.000 0.000 0.256 90 L C 1.325 178.210 176.870 0.025 0.000 1.404 90 L CA 0.808 55.667 54.840 0.031 0.000 1.080 90 L CB -0.946 41.129 42.059 0.027 0.000 1.522 90 L HN 0.813 nan 8.230 nan 0.000 0.430 91 G N -1.593 107.225 108.800 0.029 0.000 2.453 91 G HA2 0.024 3.984 3.960 0.000 0.000 0.184 91 G HA3 0.024 3.984 3.960 0.000 0.000 0.184 91 G C 1.038 175.955 174.900 0.029 0.000 1.342 91 G CA -0.180 44.935 45.100 0.024 0.000 0.771 91 G HN 0.446 nan 8.290 nan 0.000 0.956 92 Q N 0.344 120.170 119.800 0.043 0.000 2.403 92 Q HA 0.347 4.687 4.340 0.000 0.000 0.203 92 Q C 0.353 176.379 176.000 0.043 0.000 0.932 92 Q CA 0.096 55.936 55.803 0.061 0.000 0.945 92 Q CB 0.513 29.307 28.738 0.093 0.000 1.045 92 Q HN 0.312 nan 8.270 nan 0.000 0.511 93 L N 0.813 122.051 121.223 0.025 0.000 2.312 93 L HA 0.132 4.472 4.340 0.000 0.000 0.281 93 L C 1.200 178.058 176.870 -0.021 0.000 1.070 93 L CA -0.457 54.383 54.840 0.001 0.000 0.805 93 L CB 1.377 43.447 42.059 0.017 0.000 1.174 93 L HN -0.057 nan 8.230 nan 0.000 0.434 94 V N 0.395 120.276 119.914 -0.055 0.000 2.488 94 V HA -0.079 4.042 4.120 0.000 0.000 0.246 94 V C 0.346 176.417 176.094 -0.037 0.000 1.046 94 V CA 1.216 63.479 62.300 -0.061 0.000 1.053 94 V CB -0.253 31.506 31.823 -0.107 0.000 0.679 94 V HN 0.783 nan 8.190 nan 0.000 0.458 95 D N -1.634 118.749 120.400 -0.027 0.000 2.505 95 D HA 0.324 4.964 4.640 0.000 0.000 0.249 95 D C 0.702 177.008 176.300 0.010 0.000 1.082 95 D CA -0.074 53.923 54.000 -0.006 0.000 0.839 95 D CB 2.226 43.027 40.800 0.002 0.000 1.317 95 D HN -0.103 nan 8.370 nan 0.000 0.497 96 T N 1.827 116.389 114.554 0.013 0.000 3.009 96 T HA 0.039 4.389 4.350 0.000 0.000 0.258 96 T C 0.893 175.609 174.700 0.027 0.000 1.063 96 T CA -0.028 62.084 62.100 0.020 0.000 1.139 96 T CB -0.167 68.711 68.868 0.016 0.000 0.890 96 T HN 0.374 nan 8.240 nan 0.000 0.471 97 N N 1.238 119.954 118.700 0.026 0.000 2.492 97 N HA 0.120 4.861 4.740 0.000 0.000 0.260 97 N C 1.023 176.557 175.510 0.040 0.000 1.215 97 N CA 0.244 53.312 53.050 0.031 0.000 0.923 97 N CB 1.184 39.687 38.487 0.027 0.000 1.092 97 N HN 0.206 nan 8.380 nan 0.000 0.448 98 A N 3.771 126.616 122.820 0.042 0.000 2.119 98 A HA -0.017 4.303 4.320 0.000 0.000 0.216 98 A C 0.665 178.282 177.584 0.055 0.000 1.152 98 A CA 0.354 52.421 52.037 0.050 0.000 0.708 98 A CB -0.011 19.017 19.000 0.046 0.000 0.805 98 A HN 0.790 nan 8.150 nan 0.000 0.460 99 R N -0.124 120.406 120.500 0.050 0.000 3.322 99 R HA -0.157 4.183 4.340 0.000 0.000 0.253 99 R C -0.618 175.720 176.300 0.063 0.000 0.987 99 R CA 0.769 56.903 56.100 0.056 0.000 0.666 99 R CB -2.581 27.757 30.300 0.064 0.000 1.072 99 R HN 0.662 nan 8.270 nan 0.000 0.447 100 N N -0.157 118.575 118.700 0.054 0.000 2.446 100 N HA 0.374 5.114 4.740 0.000 0.000 0.265 100 N C 0.666 176.205 175.510 0.047 0.000 0.975 100 N CA 0.537 53.618 53.050 0.051 0.000 0.928 100 N CB 1.530 40.044 38.487 0.045 0.000 1.160 100 N HN 0.217 nan 8.380 nan 0.000 0.495 101 A N 3.685 126.536 122.820 0.051 0.000 2.119 101 A HA -0.064 4.256 4.320 0.000 0.000 0.217 101 A C 1.427 179.030 177.584 0.031 0.000 1.153 101 A CA 0.811 52.877 52.037 0.049 0.000 0.692 101 A CB -0.037 19.005 19.000 0.068 0.000 0.799 101 A HN 0.675 nan 8.150 nan 0.000 0.458 102 N N 0.428 119.142 118.700 0.024 0.000 2.220 102 N HA 0.067 4.807 4.740 0.000 0.000 0.182 102 N C 1.126 176.648 175.510 0.021 0.000 1.023 102 N CA 1.114 54.174 53.050 0.017 0.000 0.856 102 N CB -0.472 38.024 38.487 0.014 0.000 0.997 102 N HN 0.726 nan 8.380 nan 0.000 0.429 103 I N -0.685 119.900 120.570 0.025 0.000 3.244 103 I HA 0.281 4.451 4.170 0.000 0.000 0.314 103 I C 0.375 176.506 176.117 0.024 0.000 1.043 103 I CA -0.927 60.388 61.300 0.025 0.000 1.099 103 I CB 0.313 38.330 38.000 0.028 0.000 1.449 103 I HN -0.200 nan 8.210 nan 0.000 0.625 104 D N 1.105 121.518 120.400 0.022 0.000 2.443 104 D HA 0.107 4.747 4.640 0.000 0.000 0.234 104 D C 0.989 177.303 176.300 0.023 0.000 1.172 104 D CA 0.734 54.747 54.000 0.021 0.000 0.878 104 D CB 1.291 42.102 40.800 0.018 0.000 1.204 104 D HN 0.681 nan 8.370 nan 0.000 0.453 105 A N 2.287 125.119 122.820 0.021 0.000 2.121 105 A HA 0.081 4.401 4.320 0.000 0.000 0.218 105 A C 1.788 179.385 177.584 0.021 0.000 1.154 105 A CA 1.398 53.448 52.037 0.022 0.000 0.679 105 A CB -0.378 18.634 19.000 0.019 0.000 0.795 105 A HN 0.590 nan 8.150 nan 0.000 0.458 106 G N -1.218 107.593 108.800 0.019 0.000 3.126 106 G HA2 0.443 4.403 3.960 0.000 0.000 0.224 106 G HA3 0.443 4.403 3.960 0.000 0.000 0.224 106 G C 0.720 175.633 174.900 0.020 0.000 1.142 106 G CA 0.581 45.692 45.100 0.018 0.000 0.759 106 G HN 0.707 nan 8.290 nan 0.000 0.550 107 A N 0.284 123.118 122.820 0.023 0.000 2.482 107 A HA 0.407 4.727 4.320 0.000 0.000 0.249 107 A C 0.227 177.828 177.584 0.027 0.000 1.114 107 A CA 0.315 52.368 52.037 0.026 0.000 0.797 107 A CB 0.253 19.271 19.000 0.029 0.000 1.067 107 A HN 0.355 nan 8.150 nan 0.000 0.514 108 E N -0.849 119.369 120.200 0.029 0.000 2.212 108 E HA 0.468 4.818 4.350 0.000 0.000 0.268 108 E C -0.279 176.344 176.600 0.038 0.000 0.902 108 E CA -0.476 55.943 56.400 0.031 0.000 0.779 108 E CB 1.853 31.570 29.700 0.028 0.000 1.172 108 E HN 0.711 nan 8.360 nan 0.000 0.409 109 A N 2.446 125.290 122.820 0.041 0.000 2.558 109 A HA -0.001 4.320 4.320 0.000 0.000 0.235 109 A C 0.734 178.351 177.584 0.056 0.000 1.677 109 A CA 0.141 52.209 52.037 0.052 0.000 1.531 109 A CB -1.433 17.599 19.000 0.054 0.000 0.841 109 A HN 0.500 nan 8.150 nan 0.000 0.631 110 T N -3.650 110.934 114.554 0.051 0.000 2.910 110 T HA 0.243 4.594 4.350 0.000 0.000 0.293 110 T C 0.723 175.459 174.700 0.060 0.000 1.015 110 T CA 0.207 62.337 62.100 0.051 0.000 1.094 110 T CB 1.176 70.069 68.868 0.042 0.000 0.968 110 T HN 0.363 nan 8.240 nan 0.000 0.521 111 D N 0.713 121.152 120.400 0.064 0.000 2.158 111 D HA -0.206 4.434 4.640 0.000 0.000 0.197 111 D C 1.985 178.324 176.300 0.065 0.000 0.995 111 D CA 1.486 55.529 54.000 0.072 0.000 0.846 111 D CB -0.077 40.764 40.800 0.068 0.000 0.941 111 D HN 0.707 nan 8.370 nan 0.000 0.456 112 Q N 0.260 120.091 119.800 0.053 0.000 2.291 112 Q HA 0.023 4.363 4.340 0.000 0.000 0.205 112 Q C 1.138 177.168 176.000 0.050 0.000 0.970 112 Q CA 1.203 57.034 55.803 0.047 0.000 0.876 112 Q CB -0.350 28.410 28.738 0.037 0.000 0.935 112 Q HN 0.396 nan 8.270 nan 0.000 0.455 113 N N -0.826 117.905 118.700 0.052 0.000 2.336 113 N HA 0.125 4.866 4.740 0.000 0.000 0.189 113 N C 0.258 175.802 175.510 0.058 0.000 1.113 113 N CA -0.073 53.007 53.050 0.050 0.000 0.858 113 N CB 0.296 38.809 38.487 0.044 0.000 0.970 113 N HN 0.044 nan 8.380 nan 0.000 0.471 114 R N 0.034 120.575 120.500 0.070 0.000 2.600 114 R HA 0.091 4.431 4.340 0.000 0.000 0.392 114 R C -0.501 175.856 176.300 0.094 0.000 1.032 114 R CA 0.010 56.158 56.100 0.079 0.000 1.139 114 R CB 1.088 31.441 30.300 0.088 0.000 1.400 114 R HN 0.090 nan 8.270 nan 0.000 0.566 115 T N -3.683 110.929 114.554 0.097 0.000 2.930 115 T HA 0.389 4.740 4.350 0.000 0.000 0.290 115 T C 0.904 175.680 174.700 0.127 0.000 1.052 115 T CA -0.868 61.308 62.100 0.126 0.000 1.017 115 T CB 1.852 70.789 68.868 0.116 0.000 1.137 115 T HN -0.098 nan 8.240 nan 0.000 0.511 116 L N 0.281 121.615 121.223 0.185 0.000 2.168 116 L HA 0.171 4.512 4.340 0.000 0.000 0.203 116 L C 1.225 178.160 176.870 0.107 0.000 1.078 116 L CA 0.589 55.528 54.840 0.165 0.000 0.780 116 L CB -0.152 42.067 42.059 0.266 0.000 0.939 116 L HN 0.818 nan 8.230 nan 0.000 0.451 117 D N -1.213 119.268 120.400 0.135 0.000 2.447 117 D HA -0.021 4.619 4.640 0.000 0.000 0.265 117 D C 0.603 176.933 176.300 0.051 0.000 1.250 117 D CA -0.213 53.824 54.000 0.061 0.000 1.046 117 D CB 0.975 41.853 40.800 0.131 0.000 1.095 117 D HN -0.183 nan 8.370 nan 0.000 0.555 118 E N -0.667 119.549 120.200 0.026 0.000 2.127 118 E HA 0.169 4.519 4.350 0.000 0.000 0.191 118 E C 1.871 178.484 176.600 0.023 0.000 0.964 118 E CA 1.177 57.590 56.400 0.022 0.000 0.832 118 E CB -0.547 29.159 29.700 0.010 0.000 0.790 118 E HN 0.555 nan 8.360 nan 0.000 0.465 119 A N -0.096 122.735 122.820 0.018 0.000 2.178 119 A HA 0.123 4.443 4.320 0.000 0.000 0.218 119 A C 1.769 179.354 177.584 0.002 0.000 1.157 119 A CA 1.342 53.382 52.037 0.005 0.000 0.689 119 A CB -0.836 18.161 19.000 -0.006 0.000 0.787 119 A HN 0.349 nan 8.150 nan 0.000 0.465 120 G N -0.974 107.839 108.800 0.022 0.000 2.143 120 G HA2 -0.297 3.663 3.960 0.000 0.000 0.248 120 G HA3 -0.297 3.663 3.960 0.000 0.000 0.248 120 G C 0.463 175.357 174.900 -0.010 0.000 0.991 120 G CA 0.713 45.831 45.100 0.030 0.000 0.689 120 G HN 0.654 nan 8.290 nan 0.000 0.522 121 E N -1.480 118.662 120.200 -0.097 0.000 2.158 121 E HA 0.029 4.379 4.350 0.000 0.000 0.191 121 E C 0.668 177.050 176.600 -0.365 0.000 0.982 121 E CA 0.427 56.647 56.400 -0.299 0.000 0.823 121 E CB 0.098 29.467 29.700 -0.552 0.000 0.766 121 E HN 0.724 nan 8.360 nan 0.000 0.468 122 W N 2.275 123.633 121.300 0.098 0.000 2.226 122 W HA 0.257 4.917 4.660 0.000 0.000 0.379 122 W C -0.520 176.081 176.519 0.136 0.000 0.923 122 W CA -0.929 56.509 57.345 0.155 0.000 1.524 122 W CB 0.251 29.870 29.460 0.264 0.000 1.552 122 W HN -0.011 nan 8.180 nan 0.000 0.337 123 L N 4.474 125.870 121.223 0.288 0.000 2.261 123 L HA 0.479 4.820 4.340 0.000 0.000 0.289 123 L C -0.592 176.404 176.870 0.211 0.000 1.059 123 L CA -0.385 54.591 54.840 0.227 0.000 0.816 123 L CB 0.582 42.780 42.059 0.231 0.000 1.191 123 L HN 0.031 nan 8.230 nan 0.000 0.431 124 V N 7.721 127.716 119.914 0.134 0.000 2.350 124 V HA 0.592 4.712 4.120 0.000 0.000 0.285 124 V C 0.023 176.076 176.094 -0.068 0.000 1.014 124 V CA -0.296 62.021 62.300 0.028 0.000 0.831 124 V CB 1.211 33.016 31.823 -0.030 0.000 1.000 124 V HN 0.926 nan 8.190 nan 0.000 0.433 125 M N 2.670 122.201 119.600 -0.115 0.000 2.622 125 M HA 0.574 5.055 4.480 0.000 0.000 0.276 125 M C -1.662 174.472 176.300 -0.278 0.000 1.265 125 M CA -0.735 54.456 55.300 -0.182 0.000 0.850 125 M CB 1.932 34.447 32.600 -0.141 0.000 1.720 125 M HN 0.308 nan 8.290 nan 0.000 0.465 126 W N 1.483 122.621 121.300 -0.270 0.000 2.659 126 W HA 0.435 5.096 4.660 0.000 0.000 0.342 126 W C 1.112 177.241 176.519 -0.650 0.000 1.287 126 W CA -0.341 56.792 57.345 -0.354 0.000 1.460 126 W CB 0.627 29.953 29.460 -0.225 0.000 1.503 126 W HN 0.900 nan 8.180 nan 0.000 0.483 127 G N 3.063 111.295 108.800 -0.946 0.000 3.266 127 G HA2 0.151 4.112 3.960 0.000 0.000 0.238 127 G HA3 0.151 4.112 3.960 0.000 0.000 0.238 127 G C -0.253 174.213 174.900 -0.723 0.000 1.076 127 G CA -0.290 43.714 45.100 -1.828 0.000 1.804 127 G HN 0.305 nan 8.290 nan 0.000 0.600 128 V N 1.038 120.717 119.914 -0.392 0.000 2.250 128 V HA 0.117 4.237 4.120 0.000 0.000 0.268 128 V C 0.944 176.926 176.094 -0.187 0.000 1.043 128 V CA -1.590 60.569 62.300 -0.235 0.000 0.814 128 V CB 0.313 32.001 31.823 -0.225 0.000 1.072 128 V HN 0.459 nan 8.190 nan 0.000 0.451 129 C N 4.788 123.995 119.300 -0.154 0.000 2.067 129 C HA -0.067 4.393 4.460 0.000 0.000 0.397 129 C C 2.174 177.191 174.990 0.044 0.000 1.545 129 C CA 1.221 60.223 59.018 -0.027 0.000 1.460 129 C CB -0.277 27.508 27.740 0.075 0.000 2.591 129 C HN 1.015 nan 8.230 nan 0.000 0.585 130 T N 2.282 116.915 114.554 0.132 0.000 3.160 130 T HA -0.039 4.312 4.350 0.000 0.000 0.257 130 T C 1.344 176.126 174.700 0.136 0.000 1.147 130 T CA 1.481 63.637 62.100 0.093 0.000 1.064 130 T CB -0.480 68.451 68.868 0.105 0.000 0.949 130 T HN 0.967 nan 8.240 nan 0.000 0.526 131 H N 1.098 120.200 119.070 0.054 0.000 2.281 131 H HA 0.228 4.784 4.556 0.000 0.000 0.310 131 H C 1.157 176.479 175.328 -0.011 0.000 1.052 131 H CA 0.855 56.915 56.048 0.019 0.000 1.331 131 H CB 0.040 29.830 29.762 0.047 0.000 1.419 131 H HN 0.291 nan 8.280 nan 0.000 0.518 132 L N -0.438 120.677 121.223 -0.180 0.000 3.184 132 L HA 0.264 4.604 4.340 0.000 0.000 0.283 132 L C 1.041 177.846 176.870 -0.107 0.000 1.218 132 L CA 0.520 55.198 54.840 -0.270 0.000 1.028 132 L CB 1.736 43.507 42.059 -0.481 0.000 1.400 132 L HN 0.820 nan 8.230 nan 0.000 0.591 133 G N -0.674 108.092 108.800 -0.055 0.000 2.307 133 G HA2 -0.235 3.725 3.960 0.000 0.000 0.210 133 G HA3 -0.235 3.725 3.960 0.000 0.000 0.210 133 G C 0.481 175.351 174.900 -0.051 0.000 1.005 133 G CA -0.110 44.950 45.100 -0.067 0.000 0.634 133 G HN 0.223 nan 8.290 nan 0.000 0.496 134 c N 1.257 119.844 118.600 -0.021 0.000 2.796 134 c HA 0.534 5.105 4.570 0.000 0.000 0.394 134 c C 1.584 175.660 174.090 -0.022 0.000 1.276 134 c CA 0.946 57.264 56.329 -0.020 0.000 2.038 134 c CB 1.035 43.532 42.510 -0.021 0.000 2.709 134 c HN 0.732 nan 8.230 nan 0.000 0.709 135 S N 3.344 119.053 115.700 0.015 0.000 2.423 135 S HA 0.354 4.825 4.470 0.000 0.000 0.317 135 S C -2.171 172.531 174.600 0.170 0.000 1.065 135 S CA -1.029 57.214 58.200 0.071 0.000 1.111 135 S CB 0.224 63.508 63.200 0.140 0.000 0.968 135 S HN 0.645 nan 8.310 nan 0.000 0.474 136 P HA 0.129 nan 4.420 nan 0.000 0.267 136 P C 0.122 177.653 177.300 0.385 0.000 1.205 136 P CA -0.194 63.030 63.100 0.207 0.000 0.765 136 P CB 0.339 32.108 31.700 0.115 0.000 0.828 137 I N 1.667 122.396 120.570 0.266 0.000 3.094 137 I HA 0.091 4.262 4.170 0.000 0.000 0.291 137 I C 1.636 177.915 176.117 0.270 0.000 1.250 137 I CA 0.861 62.295 61.300 0.223 0.000 1.401 137 I CB -0.039 38.071 38.000 0.184 0.000 1.343 137 I HN 0.510 nan 8.210 nan 0.000 0.599 138 G N 1.032 109.841 108.800 0.015 0.000 3.247 138 G HA2 0.533 4.493 3.960 0.000 0.000 0.199 138 G HA3 0.533 4.493 3.960 0.000 0.000 0.199 138 G C 0.160 174.855 174.900 -0.342 0.000 1.172 138 G CA -0.348 44.523 45.100 -0.382 0.000 0.844 138 G HN 1.128 nan 8.290 nan 0.000 0.619 139 G N -1.110 107.452 108.800 -0.396 0.000 2.367 139 G HA2 0.159 4.119 3.960 0.000 0.000 0.295 139 G HA3 0.159 4.119 3.960 0.000 0.000 0.295 139 G C 0.391 175.141 174.900 -0.249 0.000 1.019 139 G CA 0.280 45.226 45.100 -0.256 0.000 1.224 139 G HN 1.867 nan 8.290 nan 0.000 0.510 140 V N -1.095 118.612 119.914 -0.346 0.000 5.791 140 V HA -0.169 3.952 4.120 0.000 0.000 0.239 140 V C 0.935 176.940 176.094 -0.149 0.000 0.714 140 V CA 1.722 63.869 62.300 -0.255 0.000 0.851 140 V CB -1.441 30.281 31.823 -0.168 0.000 0.957 140 V HN 1.330 nan 8.190 nan 0.000 0.419 141 S N 1.476 117.104 115.700 -0.121 0.000 2.661 141 S HA 0.965 5.435 4.470 0.000 0.000 0.285 141 S C 0.287 174.973 174.600 0.143 0.000 1.138 141 S CA 0.206 58.408 58.200 0.004 0.000 0.855 141 S CB 2.174 65.401 63.200 0.046 0.000 1.136 141 S HN 2.340 nan 8.310 nan 0.000 0.484 142 G N 1.030 109.941 108.800 0.186 0.000 2.707 142 G HA2 -0.082 3.878 3.960 0.000 0.000 0.686 142 G HA3 -0.082 3.878 3.960 0.000 0.000 0.686 142 G C -1.076 174.089 174.900 0.442 0.000 1.315 142 G CA -0.557 44.848 45.100 0.508 0.000 0.832 142 G HN 0.627 nan 8.290 nan 0.000 0.573 143 D N 0.012 120.765 120.400 0.588 0.000 2.370 143 D HA 0.317 4.957 4.640 0.000 0.000 0.230 143 D C 0.663 176.755 176.300 -0.346 0.000 1.143 143 D CA 0.465 54.460 54.000 -0.009 0.000 0.834 143 D CB -0.104 40.539 40.800 -0.262 0.000 0.944 143 D HN 0.271 nan 8.370 nan 0.000 0.504 144 F N -0.663 119.356 119.950 0.114 0.000 2.837 144 F HA 0.272 4.799 4.527 0.000 0.000 0.328 144 F C 1.538 177.391 175.800 0.089 0.000 1.173 144 F CA -0.610 57.446 58.000 0.093 0.000 1.160 144 F CB 0.727 39.800 39.000 0.122 0.000 1.115 144 F HN -0.023 nan 8.300 nan 0.000 0.512 145 G N 0.574 109.456 108.800 0.137 0.000 2.160 145 G HA2 -0.136 3.825 3.960 0.000 0.000 0.251 145 G HA3 -0.136 3.825 3.960 0.000 0.000 0.251 145 G C 0.735 175.642 174.900 0.011 0.000 1.008 145 G CA 0.353 45.484 45.100 0.050 0.000 0.724 145 G HN 0.807 nan 8.290 nan 0.000 0.514 146 G N -1.562 107.286 108.800 0.079 0.000 2.890 146 G HA2 0.527 4.487 3.960 0.000 0.000 0.199 146 G HA3 0.527 4.487 3.960 0.000 0.000 0.199 146 G C -0.180 174.584 174.900 -0.227 0.000 1.729 146 G CA -0.134 44.925 45.100 -0.067 0.000 0.767 146 G HN 0.289 nan 8.290 nan 0.000 0.804 147 W N -0.375 121.092 121.300 0.278 0.000 2.639 147 W HA 0.685 5.345 4.660 0.000 0.000 0.347 147 W C -1.531 175.212 176.519 0.373 0.000 1.067 147 W CA -0.705 56.792 57.345 0.254 0.000 1.218 147 W CB 2.028 31.590 29.460 0.170 0.000 1.393 147 W HN 0.148 nan 8.180 nan 0.000 0.557 148 F N 2.932 123.063 119.950 0.302 0.000 2.496 148 F HA 0.341 4.868 4.527 0.000 0.000 0.341 148 F C -0.461 175.428 175.800 0.149 0.000 1.134 148 F CA -1.420 56.651 58.000 0.118 0.000 0.968 148 F CB 0.394 39.377 39.000 -0.027 0.000 1.205 148 F HN 0.181 nan 8.300 nan 0.000 0.436 149 C N 10.282 129.333 119.300 -0.416 0.000 2.540 149 C HA 0.357 4.818 4.460 0.000 0.000 0.377 149 C C -0.937 173.526 174.990 -0.878 0.000 1.274 149 C CA -1.460 57.336 59.018 -0.370 0.000 1.718 149 C CB -0.124 27.588 27.740 -0.047 0.000 2.391 149 C HN 0.746 nan 8.230 nan 0.000 0.565 150 P HA 0.021 nan 4.420 nan 0.000 0.237 150 P C 1.370 178.514 177.300 -0.260 0.000 1.178 150 P CA 0.882 63.720 63.100 -0.436 0.000 0.766 150 P CB -0.129 31.507 31.700 -0.106 0.000 0.876 151 c N -0.835 117.598 118.600 -0.279 0.000 2.489 151 c HA -0.035 4.535 4.570 0.000 0.000 0.279 151 c C 1.848 175.548 174.090 -0.651 0.000 1.266 151 c CA 1.139 57.219 56.329 -0.414 0.000 1.707 151 c CB -1.872 40.437 42.510 -0.335 0.000 2.059 151 c HN 0.400 nan 8.230 nan 0.000 0.481 152 H N -1.849 117.238 119.070 0.028 0.000 3.007 152 H HA 0.359 4.916 4.556 0.000 0.000 0.251 152 H C 1.140 176.499 175.328 0.053 0.000 1.188 152 H CA 0.616 56.713 56.048 0.082 0.000 1.017 152 H CB 0.087 29.970 29.762 0.202 0.000 1.805 152 H HN 0.389 nan 8.280 nan 0.000 0.659 153 G N 0.906 109.738 108.800 0.055 0.000 2.165 153 G HA2 -0.283 3.677 3.960 0.000 0.000 0.226 153 G HA3 -0.283 3.677 3.960 0.000 0.000 0.226 153 G C -0.111 174.908 174.900 0.198 0.000 1.035 153 G CA 0.180 45.394 45.100 0.191 0.000 0.744 153 G HN 0.302 nan 8.290 nan 0.000 0.501 154 S N 0.618 116.336 115.700 0.030 0.000 2.537 154 S HA 0.590 5.060 4.470 0.000 0.000 0.275 154 S C 0.096 174.762 174.600 0.110 0.000 1.272 154 S CA -0.468 57.779 58.200 0.079 0.000 1.050 154 S CB 0.675 63.923 63.200 0.080 0.000 0.961 154 S HN 0.420 nan 8.310 nan 0.000 0.496 155 H N 1.577 120.672 119.070 0.040 0.000 2.495 155 H HA 0.402 4.958 4.556 0.000 0.000 0.348 155 H C -1.273 173.977 175.328 -0.131 0.000 1.113 155 H CA -0.318 55.851 56.048 0.202 0.000 1.195 155 H CB 1.256 31.183 29.762 0.275 0.000 1.521 155 H HN 0.519 nan 8.280 nan 0.000 0.509 156 Y N 0.977 121.487 120.300 0.349 0.000 2.524 156 Y HA 0.102 4.652 4.550 0.000 0.000 0.344 156 Y C 0.391 176.536 175.900 0.409 0.000 1.012 156 Y CA -0.998 57.290 58.100 0.313 0.000 1.068 156 Y CB 1.342 40.027 38.460 0.375 0.000 1.249 156 Y HN 0.668 nan 8.280 nan 0.000 0.468 157 D N -1.208 119.485 120.400 0.487 0.000 2.432 157 D HA 0.114 4.754 4.640 0.000 0.000 0.258 157 D C 0.823 177.387 176.300 0.439 0.000 1.146 157 D CA -0.500 53.755 54.000 0.424 0.000 1.015 157 D CB 0.833 41.830 40.800 0.329 0.000 1.107 157 D HN 0.453 nan 8.370 nan 0.000 0.529 158 S N -1.572 114.298 115.700 0.284 0.000 2.571 158 S HA -0.013 4.457 4.470 0.000 0.000 0.245 158 S C 1.305 176.108 174.600 0.338 0.000 0.976 158 S CA 0.506 58.848 58.200 0.237 0.000 0.954 158 S CB -0.598 62.666 63.200 0.108 0.000 0.756 158 S HN 0.675 nan 8.310 nan 0.000 0.535 159 A N 0.090 123.117 122.820 0.345 0.000 2.469 159 A HA 0.681 5.001 4.320 0.000 0.000 0.245 159 A C 1.440 179.197 177.584 0.288 0.000 1.221 159 A CA 0.166 52.368 52.037 0.275 0.000 0.946 159 A CB -0.330 18.785 19.000 0.191 0.000 1.049 159 A HN 1.417 nan 8.150 nan 0.000 0.529 160 G N 0.107 109.161 108.800 0.423 0.000 2.160 160 G HA2 -0.248 3.713 3.960 0.000 0.000 0.244 160 G HA3 -0.248 3.713 3.960 0.000 0.000 0.244 160 G C 0.133 175.260 174.900 0.379 0.000 1.022 160 G CA 0.318 45.618 45.100 0.332 0.000 0.741 160 G HN 0.628 nan 8.290 nan 0.000 0.508 161 R N -0.849 119.849 120.500 0.330 0.000 2.457 161 R HA 0.633 4.973 4.340 0.000 0.000 0.284 161 R C 0.331 176.679 176.300 0.081 0.000 1.024 161 R CA -0.982 55.242 56.100 0.207 0.000 1.025 161 R CB 1.166 31.540 30.300 0.123 0.000 1.063 161 R HN 0.236 nan 8.270 nan 0.000 0.493 162 I N 1.804 122.312 120.570 -0.103 0.000 2.529 162 I HA 0.074 4.244 4.170 0.000 0.000 0.284 162 I C 0.263 176.161 176.117 -0.366 0.000 1.082 162 I CA 0.274 61.297 61.300 -0.462 0.000 1.406 162 I CB 0.575 38.336 38.000 -0.397 0.000 1.405 162 I HN 0.538 nan 8.210 nan 0.000 0.548 163 R N 6.355 126.527 120.500 -0.547 0.000 2.590 163 R HA 0.324 4.664 4.340 0.000 0.000 0.410 163 R C -0.667 175.190 176.300 -0.737 0.000 1.010 163 R CA -0.275 55.387 56.100 -0.729 0.000 1.155 163 R CB 0.027 29.502 30.300 -1.375 0.000 1.455 163 R HN 0.689 nan 8.270 nan 0.000 0.567 164 K N -0.499 119.643 120.400 -0.431 0.000 2.931 164 K HA 0.279 4.599 4.320 0.000 0.000 0.321 164 K C -1.151 175.395 176.600 -0.090 0.000 1.191 164 K CA 0.411 56.566 56.287 -0.221 0.000 0.954 164 K CB 0.641 33.014 32.500 -0.212 0.000 1.350 164 K HN 0.219 nan 8.250 nan 0.000 0.396 165 G N 3.106 111.881 108.800 -0.042 0.000 2.525 165 G HA2 -0.090 3.870 3.960 0.000 0.000 0.685 165 G HA3 -0.090 3.870 3.960 0.000 0.000 0.685 165 G C -2.425 172.398 174.900 -0.128 0.000 1.290 165 G CA -0.405 44.678 45.100 -0.029 0.000 0.915 165 G HN 0.405 nan 8.290 nan 0.000 0.548 166 P HA 0.257 nan 4.420 nan 0.000 0.220 166 P C 1.293 178.389 177.300 -0.340 0.000 1.148 166 P CA 1.519 64.374 63.100 -0.408 0.000 0.803 166 P CB -0.001 31.157 31.700 -0.904 0.000 0.782 167 A N 1.563 124.246 122.820 -0.229 0.000 2.566 167 A HA 0.097 4.417 4.320 0.000 0.000 0.245 167 A C -1.011 176.530 177.584 -0.071 0.000 1.056 167 A CA -0.394 51.609 52.037 -0.056 0.000 0.757 167 A CB -0.389 18.616 19.000 0.009 0.000 0.979 167 A HN 0.176 nan 8.150 nan 0.000 0.508 168 P HA 0.099 nan 4.420 nan 0.000 0.238 168 P C 0.102 177.396 177.300 -0.009 0.000 1.183 168 P CA 0.686 63.772 63.100 -0.023 0.000 0.813 168 P CB 0.597 32.294 31.700 -0.006 0.000 0.944 169 E N -0.297 119.918 120.200 0.025 0.000 2.428 169 E HA 0.342 4.692 4.350 0.000 0.000 0.259 169 E C -0.376 176.284 176.600 0.101 0.000 0.930 169 E CA -1.042 55.384 56.400 0.043 0.000 0.823 169 E CB 0.718 30.445 29.700 0.046 0.000 1.403 169 E HN -0.076 nan 8.360 nan 0.000 0.415 170 N N 0.649 119.416 118.700 0.112 0.000 2.493 170 N HA 0.255 4.995 4.740 0.000 0.000 0.275 170 N C -0.272 175.348 175.510 0.184 0.000 1.186 170 N CA -0.344 52.823 53.050 0.194 0.000 0.978 170 N CB 0.651 39.219 38.487 0.136 0.000 1.184 170 N HN 0.315 nan 8.380 nan 0.000 0.487 171 L N 1.870 123.199 121.223 0.177 0.000 2.578 171 L HA 0.054 4.394 4.340 0.000 0.000 0.279 171 L C -1.919 174.979 176.870 0.046 0.000 1.227 171 L CA -0.981 53.854 54.840 -0.008 0.000 0.900 171 L CB -0.402 41.518 42.059 -0.232 0.000 1.144 171 L HN 0.217 nan 8.230 nan 0.000 0.496 172 P HA 0.234 nan 4.420 nan 0.000 0.274 172 P C -0.695 176.726 177.300 0.201 0.000 1.231 172 P CA -0.242 62.955 63.100 0.161 0.000 0.790 172 P CB 0.816 32.626 31.700 0.183 0.000 0.951 173 I N 4.407 125.055 120.570 0.130 0.000 2.336 173 I HA 0.357 4.527 4.170 0.000 0.000 0.292 173 I C -2.000 174.147 176.117 0.050 0.000 0.991 173 I CA -2.257 59.064 61.300 0.036 0.000 1.227 173 I CB 1.484 39.496 38.000 0.020 0.000 1.366 173 I HN 0.253 nan 8.210 nan 0.000 0.466 174 P HA 0.222 nan 4.420 nan 0.000 0.282 174 P C -0.551 176.690 177.300 -0.098 0.000 1.259 174 P CA -0.656 62.392 63.100 -0.087 0.000 0.826 174 P CB 1.069 32.446 31.700 -0.539 0.000 1.064 175 L N 1.122 122.329 121.223 -0.027 0.000 2.700 175 L HA 0.166 4.506 4.340 0.000 0.000 0.272 175 L C 0.773 177.547 176.870 -0.160 0.000 1.176 175 L CA 0.626 55.432 54.840 -0.057 0.000 0.961 175 L CB -0.720 41.327 42.059 -0.021 0.000 1.249 175 L HN 0.524 nan 8.230 nan 0.000 0.487 176 A N 5.788 128.517 122.820 -0.151 0.000 2.556 176 A HA 0.929 5.249 4.320 0.000 0.000 0.294 176 A C -1.096 176.412 177.584 -0.126 0.000 1.091 176 A CA -0.700 51.212 52.037 -0.209 0.000 0.704 176 A CB 2.019 20.880 19.000 -0.232 0.000 1.300 176 A HN 0.622 nan 8.150 nan 0.000 0.406 177 K N 0.532 120.841 120.400 -0.151 0.000 2.650 177 K HA 0.345 4.665 4.320 0.000 0.000 0.266 177 K C -1.992 174.582 176.600 -0.043 0.000 0.972 177 K CA -0.695 55.575 56.287 -0.028 0.000 0.904 177 K CB 0.282 32.768 32.500 -0.024 0.000 1.371 177 K HN 0.303 nan 8.250 nan 0.000 0.407 178 F N 3.047 122.900 119.950 -0.161 0.000 2.543 178 F HA 0.130 4.658 4.527 0.000 0.000 0.375 178 F C 1.423 177.160 175.800 -0.106 0.000 1.075 178 F CA -0.518 57.380 58.000 -0.171 0.000 1.225 178 F CB 0.535 39.417 39.000 -0.196 0.000 1.099 178 F HN 0.530 nan 8.300 nan 0.000 0.561 179 I N -0.510 120.088 120.570 0.047 0.000 3.883 179 I HA 0.302 4.472 4.170 0.000 0.000 0.326 179 I C -0.358 175.801 176.117 0.069 0.000 1.283 179 I CA -0.078 61.258 61.300 0.061 0.000 1.161 179 I CB -0.964 37.089 38.000 0.087 0.000 1.012 179 I HN 0.505 nan 8.210 nan 0.000 0.421 180 D N -1.597 118.856 120.400 0.089 0.000 2.804 180 D HA 0.050 4.690 4.640 0.000 0.000 0.309 180 D C 0.074 176.443 176.300 0.115 0.000 1.311 180 D CA -0.597 53.447 54.000 0.072 0.000 0.765 180 D CB 0.152 40.978 40.800 0.043 0.000 1.293 180 D HN 0.009 nan 8.370 nan 0.000 0.434 181 E N -0.975 119.270 120.200 0.075 0.000 2.333 181 E HA -0.068 4.282 4.350 0.000 0.000 0.198 181 E C 0.699 177.367 176.600 0.113 0.000 1.007 181 E CA 1.426 57.874 56.400 0.080 0.000 0.845 181 E CB 0.002 29.728 29.700 0.043 0.000 0.766 181 E HN 0.426 nan 8.360 nan 0.000 0.507 182 T N -0.221 114.374 114.554 0.069 0.000 3.209 182 T HA 0.082 4.432 4.350 0.000 0.000 0.295 182 T C -0.550 174.089 174.700 -0.102 0.000 0.977 182 T CA -0.102 62.004 62.100 0.010 0.000 0.922 182 T CB 0.528 69.407 68.868 0.017 0.000 1.152 182 T HN -0.106 nan 8.240 nan 0.000 0.527 183 T N 2.200 116.675 114.554 -0.132 0.000 2.937 183 T HA 0.578 4.929 4.350 0.000 0.000 0.297 183 T C -0.660 173.798 174.700 -0.404 0.000 0.991 183 T CA -0.434 61.532 62.100 -0.224 0.000 0.990 183 T CB 1.279 70.115 68.868 -0.055 0.000 0.991 183 T HN 0.211 nan 8.240 nan 0.000 0.440 184 I N 3.311 123.509 120.570 -0.620 0.000 2.437 184 I HA 0.449 4.619 4.170 0.000 0.000 0.298 184 I C 0.221 176.038 176.117 -0.499 0.000 0.984 184 I CA -1.003 59.864 61.300 -0.723 0.000 1.214 184 I CB 1.632 39.090 38.000 -0.904 0.000 1.365 184 I HN 0.600 nan 8.210 nan 0.000 0.469 185 Q N 6.539 126.029 119.800 -0.517 0.000 2.413 185 Q HA 0.584 4.925 4.340 0.000 0.000 0.258 185 Q C -1.508 174.090 176.000 -0.669 0.000 1.037 185 Q CA -0.600 54.740 55.803 -0.771 0.000 0.764 185 Q CB 1.197 29.261 28.738 -1.123 0.000 1.217 185 Q HN 0.571 nan 8.270 nan 0.000 0.490 186 L N 2.483 123.276 121.223 -0.716 0.000 2.452 186 L HA 0.643 4.983 4.340 0.000 0.000 0.267 186 L C 1.016 177.435 176.870 -0.750 0.000 1.188 186 L CA 0.587 54.960 54.840 -0.779 0.000 0.821 186 L CB 0.063 41.471 42.059 -1.085 0.000 1.102 186 L HN 1.049 nan 8.230 nan 0.000 0.470 187 G N 0.000 108.509 108.800 -0.485 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 45.050 45.100 -0.083 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925