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 2qjk_1_C 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 0.000 174.892 174.900 -0.013 0.000 0.946 9 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 10 T N 1.656 116.214 114.554 0.006 0.000 3.244 10 T HA 0.234 4.584 4.350 -0.000 0.000 0.254 10 T C 1.882 176.631 174.700 0.082 0.000 1.024 10 T CA 0.054 62.179 62.100 0.042 0.000 0.920 10 T CB 0.110 69.005 68.868 0.044 0.000 1.042 10 T HN 0.319 nan 8.240 nan 0.000 0.572 11 R N 1.526 122.054 120.500 0.047 0.000 2.055 11 R HA 0.056 4.396 4.340 -0.000 0.000 0.226 11 R C 2.691 179.065 176.300 0.124 0.000 1.135 11 R CA 0.868 57.013 56.100 0.075 0.000 0.959 11 R CB -0.186 30.135 30.300 0.034 0.000 0.854 11 R HN 0.362 nan 8.270 nan 0.000 0.431 12 R N 1.090 121.599 120.500 0.016 0.000 2.073 12 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 12 R C 1.364 177.541 176.300 -0.206 0.000 1.120 12 R CA 1.987 58.037 56.100 -0.083 0.000 0.967 12 R CB -0.506 29.648 30.300 -0.243 0.000 0.862 12 R HN 0.042 nan 8.270 nan 0.000 0.436 13 D N 0.123 120.418 120.400 -0.176 0.000 2.149 13 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 13 D C 1.557 178.004 176.300 0.244 0.000 0.990 13 D CA 1.221 55.195 54.000 -0.044 0.000 0.839 13 D CB -0.131 40.710 40.800 0.068 0.000 0.948 13 D HN 0.287 nan 8.370 nan 0.000 0.460 14 F N 0.628 120.642 119.950 0.107 0.000 2.046 14 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 14 F C 1.981 177.888 175.800 0.178 0.000 1.123 14 F CA 1.098 59.185 58.000 0.145 0.000 1.199 14 F CB -0.912 38.133 39.000 0.076 0.000 0.972 14 F HN 0.037 nan 8.300 nan 0.000 0.474 15 L N 0.016 121.237 121.223 -0.004 0.000 1.978 15 L HA -0.304 4.036 4.340 -0.000 0.000 0.218 15 L C 2.352 179.224 176.870 0.002 0.000 1.075 15 L CA 2.055 56.855 54.840 -0.067 0.000 0.767 15 L CB -1.473 40.691 42.059 0.175 0.000 0.890 15 L HN 0.265 nan 8.230 nan 0.000 0.434 16 Y N -1.387 118.818 120.300 -0.157 0.000 2.193 16 Y HA -0.294 4.256 4.550 -0.000 0.000 0.285 16 Y C 2.440 178.094 175.900 -0.409 0.000 1.166 16 Y CA 1.696 59.637 58.100 -0.264 0.000 1.181 16 Y CB -1.123 37.163 38.460 -0.289 0.000 0.976 16 Y HN 0.280 nan 8.280 nan 0.000 0.520 17 Y N -1.675 118.638 120.300 0.022 0.000 2.475 17 Y HA 0.124 4.674 4.550 0.000 0.000 0.289 17 Y C 2.355 178.165 175.900 -0.149 0.000 1.121 17 Y CA 0.521 58.592 58.100 -0.048 0.000 1.257 17 Y CB -0.506 37.943 38.460 -0.018 0.000 1.026 17 Y HN 0.041 nan 8.280 nan 0.000 0.555 18 A N -1.040 121.649 122.820 -0.218 0.000 1.970 18 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 18 A C 2.233 179.721 177.584 -0.160 0.000 1.170 18 A CA 1.908 53.775 52.037 -0.282 0.000 0.645 18 A CB -0.915 17.729 19.000 -0.593 0.000 0.816 18 A HN 0.319 nan 8.150 nan 0.000 0.447 19 T N 0.063 114.522 114.554 -0.159 0.000 2.612 19 T HA 0.030 4.380 4.350 -0.000 0.000 0.259 19 T C 2.284 176.917 174.700 -0.111 0.000 1.065 19 T CA 1.712 63.733 62.100 -0.132 0.000 1.167 19 T CB -0.527 68.243 68.868 -0.163 0.000 0.863 19 T HN 0.566 nan 8.240 nan 0.000 0.407 20 A N 1.130 123.869 122.820 -0.134 0.000 1.997 20 A HA -0.061 4.259 4.320 -0.000 0.000 0.221 20 A C 2.440 179.996 177.584 -0.046 0.000 1.172 20 A CA 2.254 54.230 52.037 -0.102 0.000 0.645 20 A CB -1.418 17.502 19.000 -0.133 0.000 0.813 20 A HN 0.563 nan 8.150 nan 0.000 0.454 21 G N -0.670 108.111 108.800 -0.031 0.000 2.453 21 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.215 21 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.215 21 G C 1.815 176.705 174.900 -0.017 0.000 1.201 21 G CA 1.513 46.609 45.100 -0.006 0.000 0.784 21 G HN 0.887 nan 8.290 nan 0.000 0.545 22 A N 0.915 123.716 122.820 -0.031 0.000 1.908 22 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 22 A C 2.690 180.260 177.584 -0.023 0.000 1.181 22 A CA 2.281 54.303 52.037 -0.025 0.000 0.627 22 A CB -1.237 17.744 19.000 -0.033 0.000 0.818 22 A HN 0.624 nan 8.150 nan 0.000 0.445 23 G N -0.309 108.470 108.800 -0.034 0.000 2.628 23 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 23 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 23 G C 1.856 176.746 174.900 -0.017 0.000 1.240 23 G CA 2.140 47.221 45.100 -0.032 0.000 0.792 23 G HN 0.971 nan 8.290 nan 0.000 0.593 24 A N -0.062 122.750 122.820 -0.013 0.000 1.896 24 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 24 A C 2.665 180.251 177.584 0.003 0.000 1.206 24 A CA 2.790 54.826 52.037 -0.002 0.000 0.647 24 A CB -1.027 17.975 19.000 0.004 0.000 0.828 24 A HN 0.483 nan 8.150 nan 0.000 0.455 25 V N -0.180 119.734 119.914 0.001 0.000 2.231 25 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 25 V C 3.030 179.131 176.094 0.011 0.000 1.058 25 V CA 2.498 64.801 62.300 0.004 0.000 1.022 25 V CB -1.651 30.172 31.823 0.001 0.000 0.640 25 V HN 0.711 nan 8.190 nan 0.000 0.445 26 A N -0.324 122.500 122.820 0.007 0.000 1.841 26 A HA -0.295 4.025 4.320 -0.000 0.000 0.216 26 A C 2.375 179.971 177.584 0.019 0.000 1.199 26 A CA 2.984 55.028 52.037 0.011 0.000 0.621 26 A CB -1.452 17.549 19.000 0.002 0.000 0.835 26 A HN 0.508 nan 8.150 nan 0.000 0.445 27 T N -0.254 114.307 114.554 0.012 0.000 2.635 27 T HA -0.256 4.094 4.350 -0.000 0.000 0.265 27 T C 1.853 176.574 174.700 0.035 0.000 1.058 27 T CA 2.255 64.365 62.100 0.017 0.000 1.162 27 T CB -0.929 67.945 68.868 0.010 0.000 0.859 27 T HN 0.693 nan 8.240 nan 0.000 0.449 28 G N 0.670 109.493 108.800 0.039 0.000 2.402 28 G HA2 0.023 3.983 3.960 -0.000 0.000 0.216 28 G HA3 0.023 3.983 3.960 -0.000 0.000 0.216 28 G C 1.835 176.795 174.900 0.101 0.000 1.162 28 G CA 0.894 46.032 45.100 0.063 0.000 0.777 28 G HN 0.640 nan 8.290 nan 0.000 0.539 29 A N 0.914 123.782 122.820 0.080 0.000 2.032 29 A HA 0.205 4.525 4.320 -0.000 0.000 0.221 29 A C 2.676 180.327 177.584 0.111 0.000 1.165 29 A CA 2.304 54.403 52.037 0.103 0.000 0.645 29 A CB -0.501 18.537 19.000 0.063 0.000 0.807 29 A HN 0.699 nan 8.150 nan 0.000 0.453 30 A N -0.715 122.150 122.820 0.075 0.000 1.850 30 A HA 0.135 4.455 4.320 -0.000 0.000 0.212 30 A C 2.156 179.772 177.584 0.053 0.000 1.208 30 A CA 1.328 53.393 52.037 0.047 0.000 0.609 30 A CB -1.035 17.980 19.000 0.026 0.000 0.860 30 A HN 0.382 nan 8.150 nan 0.000 0.448 31 V N -0.500 119.457 119.914 0.072 0.000 2.250 31 V HA -0.352 3.768 4.120 -0.000 0.000 0.250 31 V C 2.243 178.412 176.094 0.125 0.000 1.060 31 V CA 2.215 64.563 62.300 0.080 0.000 1.030 31 V CB -1.228 30.651 31.823 0.093 0.000 0.643 31 V HN 0.802 nan 8.190 nan 0.000 0.445 32 W N 2.589 123.883 121.300 -0.010 0.000 2.298 32 W HA -0.219 4.441 4.660 0.000 0.000 0.328 32 W C -0.130 176.383 176.519 -0.011 0.000 1.259 32 W CA 2.446 59.785 57.345 -0.010 0.000 1.251 32 W CB -1.617 27.837 29.460 -0.009 0.000 1.161 32 W HN 0.307 nan 8.180 nan 0.000 0.466 33 P HA -0.218 nan 4.420 nan 0.000 0.219 33 P C 1.903 178.990 177.300 -0.355 0.000 1.146 33 P CA 1.761 64.576 63.100 -0.474 0.000 0.808 33 P CB -0.509 31.078 31.700 -0.189 0.000 0.779 34 L N -1.292 119.801 121.223 -0.215 0.000 2.201 34 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 34 L C 2.686 179.437 176.870 -0.198 0.000 1.105 34 L CA 1.094 55.841 54.840 -0.155 0.000 0.775 34 L CB -0.467 41.543 42.059 -0.081 0.000 0.913 34 L HN -0.078 nan 8.230 nan 0.000 0.440 35 I N -0.912 119.489 120.570 -0.282 0.000 2.385 35 I HA -0.221 3.949 4.170 -0.000 0.000 0.244 35 I C 2.277 178.116 176.117 -0.463 0.000 1.089 35 I CA 0.887 62.015 61.300 -0.287 0.000 1.410 35 I CB -0.427 37.469 38.000 -0.174 0.000 1.117 35 I HN 0.315 nan 8.210 nan 0.000 0.429 36 N N 1.393 119.533 118.700 -0.933 0.000 2.205 36 N HA -0.280 4.460 4.740 -0.000 0.000 0.186 36 N C 1.885 177.142 175.510 -0.423 0.000 1.015 36 N CA 1.570 54.083 53.050 -0.895 0.000 0.862 36 N CB 0.103 37.760 38.487 -1.383 0.000 0.986 36 N HN 0.428 nan 8.380 nan 0.000 0.429 37 Q N 0.316 119.907 119.800 -0.348 0.000 2.248 37 Q HA -0.139 4.201 4.340 -0.000 0.000 0.208 37 Q C 1.745 177.653 176.000 -0.152 0.000 0.984 37 Q CA 1.616 57.296 55.803 -0.206 0.000 0.875 37 Q CB -0.492 28.146 28.738 -0.167 0.000 0.910 37 Q HN 0.455 nan 8.270 nan 0.000 0.433 38 M N 0.258 119.763 119.600 -0.159 0.000 2.492 38 M HA 0.031 4.511 4.480 -0.000 0.000 0.262 38 M C -0.026 176.220 176.300 -0.091 0.000 1.090 38 M CA 0.244 55.478 55.300 -0.109 0.000 1.110 38 M CB -0.095 32.447 32.600 -0.097 0.000 1.407 38 M HN 0.307 nan 8.290 nan 0.000 0.470 39 N N 0.441 119.078 118.700 -0.104 0.000 2.371 39 N HA 0.085 4.825 4.740 -0.000 0.000 0.243 39 N C -2.422 173.055 175.510 -0.055 0.000 1.287 39 N CA -1.146 51.865 53.050 -0.065 0.000 0.911 39 N CB 0.085 38.544 38.487 -0.047 0.000 1.142 39 N HN -0.126 nan 8.380 nan 0.000 0.451 40 P HA -0.040 nan 4.420 nan 0.000 0.258 40 P C -0.751 176.530 177.300 -0.032 0.000 1.172 40 P CA 0.251 63.328 63.100 -0.037 0.000 0.762 40 P CB 0.315 31.995 31.700 -0.033 0.000 0.764 41 S N 2.614 118.294 115.700 -0.034 0.000 2.584 41 S HA 0.265 4.735 4.470 -0.000 0.000 0.270 41 S C 1.566 176.155 174.600 -0.019 0.000 1.346 41 S CA -0.211 57.971 58.200 -0.029 0.000 1.018 41 S CB 0.791 63.973 63.200 -0.029 0.000 0.899 41 S HN 0.511 nan 8.310 nan 0.000 0.542 42 A N 1.182 123.993 122.820 -0.014 0.000 2.139 42 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 42 A C 1.838 179.420 177.584 -0.004 0.000 1.159 42 A CA 1.565 53.598 52.037 -0.006 0.000 0.662 42 A CB -0.799 18.199 19.000 -0.004 0.000 0.796 42 A HN 0.955 nan 8.150 nan 0.000 0.463 43 D N -0.810 119.586 120.400 -0.007 0.000 2.271 43 D HA -0.034 4.606 4.640 -0.000 0.000 0.206 43 D C 1.637 177.935 176.300 -0.003 0.000 0.967 43 D CA 1.096 55.094 54.000 -0.003 0.000 0.867 43 D CB -0.570 40.227 40.800 -0.004 0.000 0.960 43 D HN 0.246 nan 8.370 nan 0.000 0.509 44 V N 0.982 120.890 119.914 -0.011 0.000 2.591 44 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 44 V C 2.128 178.211 176.094 -0.018 0.000 1.053 44 V CA 1.180 63.469 62.300 -0.018 0.000 1.068 44 V CB -0.577 31.229 31.823 -0.028 0.000 0.689 44 V HN 0.174 nan 8.190 nan 0.000 0.462 45 Q N 0.342 120.135 119.800 -0.012 0.000 2.452 45 Q HA 0.175 4.515 4.340 -0.000 0.000 0.214 45 Q C 0.878 176.881 176.000 0.004 0.000 0.966 45 Q CA 0.346 56.145 55.803 -0.008 0.000 0.964 45 Q CB -0.090 28.646 28.738 -0.004 0.000 0.992 45 Q HN 0.570 nan 8.270 nan 0.000 0.517 46 A N 1.460 124.285 122.820 0.009 0.000 3.094 46 A HA 0.225 4.545 4.320 -0.000 0.000 0.288 46 A C -0.046 177.560 177.584 0.037 0.000 1.519 46 A CA -0.365 51.687 52.037 0.024 0.000 1.227 46 A CB -0.360 18.656 19.000 0.027 0.000 1.175 46 A HN 0.471 nan 8.150 nan 0.000 0.568 47 L N 2.565 123.809 121.223 0.035 0.000 2.623 47 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 47 L C 0.734 177.671 176.870 0.111 0.000 1.150 47 L CA -0.320 54.551 54.840 0.052 0.000 0.965 47 L CB 0.100 42.182 42.059 0.038 0.000 1.303 47 L HN 0.636 nan 8.230 nan 0.000 0.467 48 A N 3.909 126.828 122.820 0.166 0.000 2.372 48 A HA 0.672 4.992 4.320 -0.000 0.000 0.271 48 A C 0.012 177.751 177.584 0.258 0.000 1.470 48 A CA -0.311 51.842 52.037 0.194 0.000 0.827 48 A CB 0.439 19.554 19.000 0.191 0.000 1.405 48 A HN 0.672 nan 8.150 nan 0.000 0.536 49 S N -0.418 115.385 115.700 0.171 0.000 2.706 49 S HA 0.447 4.917 4.470 -0.000 0.000 0.270 49 S C -0.335 174.216 174.600 -0.082 0.000 1.163 49 S CA -0.394 57.798 58.200 -0.012 0.000 1.042 49 S CB 0.737 63.919 63.200 -0.030 0.000 1.079 49 S HN 0.773 nan 8.310 nan 0.000 0.474 50 I N -0.843 119.512 120.570 -0.358 0.000 3.062 50 I HA 0.789 4.959 4.170 -0.000 0.000 0.318 50 I C -1.262 174.636 176.117 -0.365 0.000 1.026 50 I CA -0.750 60.444 61.300 -0.176 0.000 1.096 50 I CB 0.789 38.647 38.000 -0.237 0.000 1.348 50 I HN 0.360 nan 8.210 nan 0.000 0.543 51 F N 1.251 121.076 119.950 -0.208 0.000 2.556 51 F HA 0.608 5.135 4.527 0.000 0.000 0.314 51 F C -0.476 175.208 175.800 -0.194 0.000 1.106 51 F CA -0.820 57.059 58.000 -0.201 0.000 0.911 51 F CB 2.137 41.049 39.000 -0.146 0.000 1.190 51 F HN 0.092 nan 8.300 nan 0.000 0.448 52 V N 1.800 121.642 119.914 -0.120 0.000 2.407 52 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 52 V C -0.816 175.196 176.094 -0.137 0.000 1.018 52 V CA -0.874 61.346 62.300 -0.134 0.000 0.842 52 V CB 1.657 33.357 31.823 -0.205 0.000 0.996 52 V HN 0.685 nan 8.190 nan 0.000 0.426 53 D N 3.249 123.603 120.400 -0.077 0.000 2.343 53 D HA 0.242 4.882 4.640 -0.000 0.000 0.255 53 D C 0.190 176.442 176.300 -0.079 0.000 1.187 53 D CA 0.149 54.107 54.000 -0.070 0.000 0.875 53 D CB 1.821 42.603 40.800 -0.031 0.000 1.136 53 D HN 0.319 nan 8.370 nan 0.000 0.469 54 V N 3.544 123.390 119.914 -0.113 0.000 3.085 54 V HA 0.052 4.172 4.120 -0.000 0.000 0.345 54 V C 1.390 177.502 176.094 0.030 0.000 1.397 54 V CA 0.849 63.101 62.300 -0.080 0.000 1.165 54 V CB -0.378 31.276 31.823 -0.281 0.000 1.153 54 V HN 0.703 nan 8.190 nan 0.000 0.495 55 S N 0.648 116.366 115.700 0.031 0.000 2.368 55 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 55 S C 1.760 176.419 174.600 0.097 0.000 1.030 55 S CA 1.537 59.780 58.200 0.073 0.000 0.999 55 S CB -0.688 62.539 63.200 0.044 0.000 0.844 55 S HN 0.944 nan 8.310 nan 0.000 0.459 56 S N 0.847 116.592 115.700 0.076 0.000 2.851 56 S HA 0.299 4.769 4.470 -0.000 0.000 0.227 56 S C 0.132 174.790 174.600 0.096 0.000 0.958 56 S CA -0.535 57.709 58.200 0.073 0.000 0.990 56 S CB -0.589 62.640 63.200 0.049 0.000 0.790 56 S HN 0.299 nan 8.310 nan 0.000 0.509 57 V N 2.490 122.497 119.914 0.154 0.000 2.311 57 V HA 0.390 4.510 4.120 -0.000 0.000 0.275 57 V C -0.159 176.032 176.094 0.163 0.000 1.022 57 V CA -0.707 61.704 62.300 0.184 0.000 0.830 57 V CB 0.554 32.563 31.823 0.310 0.000 1.012 57 V HN 0.267 nan 8.190 nan 0.000 0.452 58 E N 6.857 127.107 120.200 0.083 0.000 2.342 58 E HA 0.356 4.706 4.350 -0.000 0.000 0.257 58 E C -2.330 174.264 176.600 -0.010 0.000 1.150 58 E CA -1.700 54.723 56.400 0.038 0.000 0.926 58 E CB 0.171 29.883 29.700 0.020 0.000 1.074 58 E HN 0.416 nan 8.360 nan 0.000 0.449 59 P HA 0.138 nan 4.420 nan 0.000 0.275 59 P C 0.232 177.491 177.300 -0.069 0.000 1.228 59 P CA 0.122 63.158 63.100 -0.106 0.000 0.786 59 P CB 0.955 32.584 31.700 -0.119 0.000 0.927 60 G N 0.693 109.447 108.800 -0.076 0.000 2.159 60 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.227 60 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.227 60 G C -0.306 174.569 174.900 -0.042 0.000 0.986 60 G CA -0.191 44.873 45.100 -0.060 0.000 0.651 60 G HN 0.535 nan 8.290 nan 0.000 0.523 61 V N 0.773 120.674 119.914 -0.021 0.000 2.555 61 V HA 0.671 4.791 4.120 -0.000 0.000 0.302 61 V C 0.264 176.384 176.094 0.043 0.000 1.038 61 V CA -0.630 61.675 62.300 0.008 0.000 0.887 61 V CB 1.871 33.711 31.823 0.028 0.000 0.991 61 V HN 0.448 nan 8.190 nan 0.000 0.434 62 Q N 2.811 122.631 119.800 0.034 0.000 2.274 62 Q HA 0.654 4.994 4.340 -0.000 0.000 0.260 62 Q C -1.701 174.328 176.000 0.049 0.000 0.974 62 Q CA -0.776 55.062 55.803 0.060 0.000 0.876 62 Q CB 1.904 30.648 28.738 0.010 0.000 1.297 62 Q HN 0.621 nan 8.270 nan 0.000 0.446 63 L N 3.227 124.501 121.223 0.084 0.000 2.316 63 L HA 0.439 4.779 4.340 -0.000 0.000 0.280 63 L C -1.068 175.851 176.870 0.082 0.000 1.006 63 L CA 0.085 54.969 54.840 0.074 0.000 0.836 63 L CB 1.895 44.008 42.059 0.089 0.000 1.221 63 L HN 0.639 nan 8.230 nan 0.000 0.418 64 T N 3.967 118.562 114.554 0.067 0.000 2.749 64 T HA 0.649 4.998 4.350 -0.000 0.000 0.287 64 T C -0.368 174.401 174.700 0.115 0.000 0.970 64 T CA -0.395 61.784 62.100 0.131 0.000 0.980 64 T CB 1.302 70.239 68.868 0.116 0.000 0.924 64 T HN 0.257 nan 8.240 nan 0.000 0.456 65 V N 3.236 123.227 119.914 0.128 0.000 2.823 65 V HA 0.491 4.611 4.120 -0.000 0.000 0.312 65 V C 0.034 176.203 176.094 0.126 0.000 1.072 65 V CA -1.104 61.249 62.300 0.088 0.000 0.937 65 V CB 2.359 34.195 31.823 0.022 0.000 1.013 65 V HN 0.744 nan 8.190 nan 0.000 0.430 66 K N 2.959 123.435 120.400 0.126 0.000 2.174 66 K HA 0.586 4.906 4.320 -0.000 0.000 0.275 66 K C -1.715 175.044 176.600 0.265 0.000 1.015 66 K CA -0.285 56.106 56.287 0.173 0.000 0.933 66 K CB 0.966 33.544 32.500 0.131 0.000 1.025 66 K HN 0.473 nan 8.250 nan 0.000 0.463 67 F N 5.160 125.171 119.950 0.102 0.000 2.639 67 F HA 0.218 4.745 4.527 -0.000 0.000 0.326 67 F C -0.606 175.326 175.800 0.220 0.000 1.150 67 F CA -0.889 57.178 58.000 0.111 0.000 1.057 67 F CB 0.395 39.404 39.000 0.016 0.000 1.300 67 F HN 0.639 nan 8.300 nan 0.000 0.486 68 L N 6.010 127.128 121.223 -0.174 0.000 3.976 68 L HA -0.259 4.081 4.340 -0.000 0.000 0.418 68 L C 1.216 178.019 176.870 -0.112 0.000 1.177 68 L CA 1.191 55.868 54.840 -0.271 0.000 0.968 68 L CB -1.634 40.104 42.059 -0.535 0.000 1.933 68 L HN 1.460 nan 8.230 nan 0.000 0.976 69 G N -1.322 107.476 108.800 -0.003 0.000 2.205 69 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 69 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 69 G C 0.290 175.200 174.900 0.017 0.000 0.980 69 G CA 0.866 45.968 45.100 0.003 0.000 0.632 69 G HN 0.446 nan 8.290 nan 0.000 0.533 70 K N 1.012 121.448 120.400 0.061 0.000 2.281 70 K HA 0.587 4.907 4.320 -0.000 0.000 0.242 70 K C -2.438 174.297 176.600 0.224 0.000 0.971 70 K CA -2.099 54.237 56.287 0.082 0.000 0.834 70 K CB 2.685 35.153 32.500 -0.052 0.000 1.181 70 K HN 0.019 nan 8.250 nan 0.000 0.435 71 P HA 0.217 nan 4.420 nan 0.000 0.274 71 P C -0.801 176.603 177.300 0.174 0.000 1.237 71 P CA -0.053 63.161 63.100 0.189 0.000 0.793 71 P CB 0.948 32.764 31.700 0.193 0.000 0.977 72 I N 1.827 122.487 120.570 0.150 0.000 2.512 72 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 72 I C -0.477 175.771 176.117 0.218 0.000 1.069 72 I CA -0.896 60.405 61.300 0.002 0.000 1.056 72 I CB 1.362 39.261 38.000 -0.169 0.000 1.229 72 I HN 0.103 nan 8.210 nan 0.000 0.429 73 F N 6.873 126.777 119.950 -0.075 0.000 2.396 73 F HA 0.467 4.994 4.527 -0.000 0.000 0.343 73 F C 0.412 176.202 175.800 -0.016 0.000 1.104 73 F CA -1.042 56.936 58.000 -0.036 0.000 1.161 73 F CB 0.773 39.706 39.000 -0.111 0.000 1.146 73 F HN 0.155 nan 8.300 nan 0.000 0.522 74 I N 4.183 124.893 120.570 0.234 0.000 2.542 74 I HA 0.285 4.455 4.170 -0.000 0.000 0.278 74 I C -0.285 175.989 176.117 0.261 0.000 1.069 74 I CA -0.420 61.002 61.300 0.205 0.000 1.100 74 I CB 1.516 39.591 38.000 0.125 0.000 1.204 74 I HN 0.495 nan 8.210 nan 0.000 0.470 75 R N 5.530 126.207 120.500 0.296 0.000 2.460 75 R HA 0.508 4.848 4.340 -0.000 0.000 0.303 75 R C -0.490 175.900 176.300 0.150 0.000 0.968 75 R CA -0.768 55.476 56.100 0.240 0.000 0.889 75 R CB 1.780 32.265 30.300 0.308 0.000 1.123 75 R HN 0.511 nan 8.270 nan 0.000 0.455 76 R N 4.460 124.945 120.500 -0.025 0.000 2.233 76 R HA 0.223 4.563 4.340 -0.000 0.000 0.334 76 R C -0.431 175.722 176.300 -0.244 0.000 1.037 76 R CA -0.476 55.371 56.100 -0.420 0.000 0.920 76 R CB 0.528 30.485 30.300 -0.570 0.000 1.137 76 R HN 0.603 nan 8.270 nan 0.000 0.492 77 R N 1.227 121.609 120.500 -0.197 0.000 2.694 77 R HA 0.037 4.377 4.340 -0.000 0.000 0.268 77 R C 0.664 176.888 176.300 -0.127 0.000 1.061 77 R CA 0.328 56.364 56.100 -0.107 0.000 1.133 77 R CB 0.646 30.922 30.300 -0.041 0.000 1.020 77 R HN 0.597 nan 8.270 nan 0.000 0.475 78 T N -1.788 112.715 114.554 -0.085 0.000 2.810 78 T HA 0.102 4.452 4.350 -0.000 0.000 0.277 78 T C 1.079 175.743 174.700 -0.060 0.000 0.973 78 T CA -0.771 61.284 62.100 -0.075 0.000 0.949 78 T CB 0.926 69.757 68.868 -0.061 0.000 1.075 78 T HN 0.540 nan 8.240 nan 0.000 0.537 79 E N 0.358 120.528 120.200 -0.050 0.000 2.047 79 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 79 E C 2.573 179.158 176.600 -0.026 0.000 0.987 79 E CA 0.976 57.354 56.400 -0.036 0.000 0.799 79 E CB -0.539 29.143 29.700 -0.031 0.000 0.752 79 E HN 0.758 nan 8.360 nan 0.000 0.449 80 A N 2.209 125.012 122.820 -0.028 0.000 1.915 80 A HA -0.310 4.010 4.320 -0.000 0.000 0.220 80 A C 1.755 179.330 177.584 -0.014 0.000 1.198 80 A CA 2.307 54.331 52.037 -0.022 0.000 0.647 80 A CB -0.651 18.331 19.000 -0.030 0.000 0.825 80 A HN 0.141 nan 8.150 nan 0.000 0.456 81 D N -0.074 120.314 120.400 -0.020 0.000 2.078 81 D HA -0.122 4.518 4.640 -0.000 0.000 0.193 81 D C 1.878 178.189 176.300 0.019 0.000 0.990 81 D CA 1.511 55.509 54.000 -0.004 0.000 0.827 81 D CB -0.532 40.259 40.800 -0.015 0.000 0.975 81 D HN 0.546 nan 8.370 nan 0.000 0.451 82 I N 0.750 121.324 120.570 0.006 0.000 2.335 82 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 82 I C 2.285 178.415 176.117 0.021 0.000 1.129 82 I CA 0.860 62.169 61.300 0.015 0.000 1.402 82 I CB -0.233 37.763 38.000 -0.006 0.000 1.069 82 I HN -0.041 nan 8.210 nan 0.000 0.424 83 E N 1.666 121.874 120.200 0.013 0.000 1.996 83 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 83 E C 2.001 178.618 176.600 0.029 0.000 1.002 83 E CA 1.596 58.005 56.400 0.015 0.000 0.840 83 E CB -0.409 29.294 29.700 0.006 0.000 0.786 83 E HN 0.157 nan 8.360 nan 0.000 0.469 84 L N 0.621 121.863 121.223 0.032 0.000 2.085 84 L HA -0.229 4.111 4.340 -0.000 0.000 0.218 84 L C 2.384 179.297 176.870 0.070 0.000 1.080 84 L CA 2.305 57.175 54.840 0.050 0.000 0.776 84 L CB -1.470 40.624 42.059 0.058 0.000 0.891 84 L HN 0.402 nan 8.230 nan 0.000 0.437 85 G N -0.906 107.939 108.800 0.075 0.000 2.446 85 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 85 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 85 G C 1.756 176.699 174.900 0.071 0.000 1.168 85 G CA 0.853 46.006 45.100 0.089 0.000 0.771 85 G HN 0.406 nan 8.290 nan 0.000 0.551 86 R N 0.649 121.182 120.500 0.054 0.000 2.236 86 R HA 0.064 4.404 4.340 -0.000 0.000 0.208 86 R C 2.928 179.252 176.300 0.040 0.000 1.036 86 R CA 0.972 57.099 56.100 0.044 0.000 1.001 86 R CB -0.156 30.164 30.300 0.033 0.000 0.896 86 R HN 0.524 nan 8.270 nan 0.000 0.464 87 S N 1.110 116.836 115.700 0.042 0.000 2.344 87 S HA -0.071 4.399 4.470 -0.000 0.000 0.217 87 S C 1.211 175.837 174.600 0.044 0.000 1.033 87 S CA 0.394 58.617 58.200 0.038 0.000 1.017 87 S CB -0.586 62.636 63.200 0.036 0.000 0.941 87 S HN -0.007 nan 8.310 nan 0.000 0.430 88 V N 3.668 123.617 119.914 0.059 0.000 2.780 88 V HA -0.061 4.059 4.120 -0.000 0.000 0.301 88 V C 0.386 176.510 176.094 0.050 0.000 1.168 88 V CA 0.725 63.063 62.300 0.063 0.000 1.305 88 V CB -0.363 31.511 31.823 0.085 0.000 0.858 88 V HN 0.603 nan 8.190 nan 0.000 0.502 89 Q N 4.036 123.862 119.800 0.043 0.000 2.278 89 Q HA 0.267 4.607 4.340 -0.000 0.000 0.257 89 Q C 0.968 176.987 176.000 0.032 0.000 0.928 89 Q CA -0.754 55.069 55.803 0.034 0.000 0.932 89 Q CB 1.745 30.500 28.738 0.028 0.000 1.221 89 Q HN 0.666 nan 8.270 nan 0.000 0.434 90 L N 3.602 124.842 121.223 0.029 0.000 2.119 90 L HA -0.302 4.038 4.340 -0.000 0.000 0.226 90 L C 1.825 178.706 176.870 0.019 0.000 1.093 90 L CA 2.726 57.581 54.840 0.025 0.000 0.806 90 L CB -0.611 41.461 42.059 0.022 0.000 0.902 90 L HN 0.943 nan 8.230 nan 0.000 0.444 91 G N -2.562 106.249 108.800 0.018 0.000 2.776 91 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.209 91 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.209 91 G C 1.363 176.272 174.900 0.016 0.000 1.145 91 G CA 0.515 45.623 45.100 0.014 0.000 0.791 91 G HN 0.572 nan 8.290 nan 0.000 0.530 92 Q N -0.766 119.048 119.800 0.022 0.000 2.402 92 Q HA 0.279 4.619 4.340 -0.000 0.000 0.206 92 Q C 0.805 176.815 176.000 0.017 0.000 0.919 92 Q CA -0.283 55.537 55.803 0.028 0.000 0.923 92 Q CB 0.197 28.962 28.738 0.045 0.000 1.048 92 Q HN 0.368 nan 8.270 nan 0.000 0.515 93 L N 0.370 121.599 121.223 0.009 0.000 2.452 93 L HA -0.004 4.336 4.340 -0.000 0.000 0.267 93 L C 1.235 178.090 176.870 -0.025 0.000 1.188 93 L CA -0.370 54.463 54.840 -0.011 0.000 0.821 93 L CB 0.781 42.840 42.059 0.000 0.000 1.102 93 L HN 0.005 nan 8.230 nan 0.000 0.470 94 V N -1.409 118.473 119.914 -0.053 0.000 2.878 94 V HA 0.024 4.144 4.120 -0.000 0.000 0.250 94 V C 0.367 176.437 176.094 -0.041 0.000 1.075 94 V CA 0.829 63.096 62.300 -0.056 0.000 1.096 94 V CB -0.330 31.437 31.823 -0.092 0.000 0.724 94 V HN 0.762 nan 8.190 nan 0.000 0.467 95 D N -0.714 119.665 120.400 -0.036 0.000 2.505 95 D HA 0.301 4.941 4.640 -0.000 0.000 0.249 95 D C 0.539 176.838 176.300 -0.002 0.000 1.082 95 D CA -0.079 53.911 54.000 -0.017 0.000 0.839 95 D CB 2.519 43.311 40.800 -0.013 0.000 1.317 95 D HN -0.072 nan 8.370 nan 0.000 0.497 96 T N 1.915 116.472 114.554 0.004 0.000 3.040 96 T HA 0.040 4.390 4.350 -0.000 0.000 0.252 96 T C 0.951 175.661 174.700 0.018 0.000 1.064 96 T CA -0.120 61.987 62.100 0.011 0.000 1.110 96 T CB -0.071 68.802 68.868 0.009 0.000 0.921 96 T HN 0.360 nan 8.240 nan 0.000 0.480 97 N N 1.406 120.117 118.700 0.018 0.000 2.492 97 N HA 0.149 4.889 4.740 -0.000 0.000 0.262 97 N C 1.120 176.649 175.510 0.032 0.000 1.202 97 N CA 0.201 53.264 53.050 0.023 0.000 0.926 97 N CB 1.302 39.801 38.487 0.021 0.000 1.078 97 N HN 0.194 nan 8.380 nan 0.000 0.454 98 A N 4.110 126.952 122.820 0.035 0.000 2.067 98 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 98 A C 0.730 178.343 177.584 0.049 0.000 1.158 98 A CA 0.572 52.635 52.037 0.044 0.000 0.661 98 A CB -0.071 18.954 19.000 0.042 0.000 0.801 98 A HN 0.820 nan 8.150 nan 0.000 0.452 99 R N -0.683 119.844 120.500 0.045 0.000 3.416 99 R HA -0.161 4.179 4.340 -0.000 0.000 0.263 99 R C -0.589 175.748 176.300 0.061 0.000 1.053 99 R CA 0.916 57.047 56.100 0.051 0.000 0.705 99 R CB -2.692 27.642 30.300 0.057 0.000 1.124 99 R HN 0.661 nan 8.270 nan 0.000 0.444 100 N N -0.069 118.663 118.700 0.053 0.000 2.446 100 N HA 0.422 5.162 4.740 -0.000 0.000 0.265 100 N C 0.699 176.238 175.510 0.049 0.000 0.975 100 N CA 0.433 53.514 53.050 0.052 0.000 0.928 100 N CB 1.600 40.115 38.487 0.047 0.000 1.160 100 N HN 0.165 nan 8.380 nan 0.000 0.495 101 A N 3.838 126.692 122.820 0.056 0.000 2.066 101 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 101 A C 1.615 179.221 177.584 0.037 0.000 1.157 101 A CA 0.756 52.824 52.037 0.052 0.000 0.670 101 A CB -0.158 18.886 19.000 0.072 0.000 0.804 101 A HN 0.748 nan 8.150 nan 0.000 0.453 102 N N 0.178 118.897 118.700 0.031 0.000 2.270 102 N HA 0.004 4.744 4.740 -0.000 0.000 0.181 102 N C 1.059 176.584 175.510 0.026 0.000 1.016 102 N CA 1.384 54.448 53.050 0.023 0.000 0.870 102 N CB -0.180 38.320 38.487 0.021 0.000 0.979 102 N HN 0.789 nan 8.380 nan 0.000 0.431 103 I N -1.790 118.798 120.570 0.030 0.000 3.449 103 I HA 0.373 4.543 4.170 -0.000 0.000 0.294 103 I C 0.048 176.181 176.117 0.027 0.000 1.163 103 I CA -0.966 60.350 61.300 0.028 0.000 1.010 103 I CB 0.773 38.791 38.000 0.031 0.000 1.307 103 I HN -0.284 nan 8.210 nan 0.000 0.518 104 D N 0.926 121.341 120.400 0.024 0.000 2.443 104 D HA 0.131 4.771 4.640 -0.000 0.000 0.234 104 D C 0.926 177.239 176.300 0.023 0.000 1.172 104 D CA 0.757 54.770 54.000 0.022 0.000 0.878 104 D CB 1.302 42.114 40.800 0.019 0.000 1.204 104 D HN 0.694 nan 8.370 nan 0.000 0.453 105 A N 2.382 125.215 122.820 0.021 0.000 2.206 105 A HA 0.173 4.493 4.320 -0.000 0.000 0.211 105 A C 1.747 179.342 177.584 0.019 0.000 1.158 105 A CA 1.034 53.083 52.037 0.021 0.000 0.761 105 A CB -0.295 18.716 19.000 0.018 0.000 0.801 105 A HN 0.607 nan 8.150 nan 0.000 0.473 106 G N -1.050 107.760 108.800 0.018 0.000 2.921 106 G HA2 0.412 4.372 3.960 -0.000 0.000 0.213 106 G HA3 0.412 4.372 3.960 -0.000 0.000 0.213 106 G C 0.810 175.721 174.900 0.019 0.000 1.143 106 G CA 0.559 45.669 45.100 0.017 0.000 0.764 106 G HN 0.725 nan 8.290 nan 0.000 0.542 107 A N 0.354 123.187 122.820 0.022 0.000 2.609 107 A HA 0.280 4.600 4.320 -0.000 0.000 0.235 107 A C 0.163 177.762 177.584 0.025 0.000 1.092 107 A CA 0.518 52.570 52.037 0.024 0.000 0.780 107 A CB 0.145 19.162 19.000 0.028 0.000 1.031 107 A HN 0.398 nan 8.150 nan 0.000 0.515 108 E N -0.235 119.981 120.200 0.027 0.000 2.195 108 E HA 0.467 4.817 4.350 -0.000 0.000 0.271 108 E C 0.252 176.872 176.600 0.033 0.000 0.923 108 E CA -0.303 56.114 56.400 0.027 0.000 0.790 108 E CB 1.716 31.430 29.700 0.024 0.000 1.155 108 E HN 0.757 nan 8.360 nan 0.000 0.402 109 A N 2.466 125.307 122.820 0.034 0.000 1.992 109 A HA -0.060 4.260 4.320 -0.000 0.000 0.203 109 A C 0.852 178.464 177.584 0.048 0.000 1.420 109 A CA 0.446 52.508 52.037 0.043 0.000 1.302 109 A CB -1.548 17.476 19.000 0.039 0.000 0.726 109 A HN 0.541 nan 8.150 nan 0.000 0.565 110 T N -3.133 111.448 114.554 0.045 0.000 2.919 110 T HA 0.111 4.461 4.350 -0.000 0.000 0.302 110 T C 0.921 175.654 174.700 0.056 0.000 1.031 110 T CA 0.133 62.261 62.100 0.046 0.000 1.127 110 T CB 1.112 70.003 68.868 0.039 0.000 0.952 110 T HN 0.430 nan 8.240 nan 0.000 0.540 111 D N 1.631 122.067 120.400 0.061 0.000 2.190 111 D HA -0.213 4.427 4.640 -0.000 0.000 0.200 111 D C 1.636 177.975 176.300 0.065 0.000 0.992 111 D CA 1.608 55.651 54.000 0.071 0.000 0.854 111 D CB 0.058 40.900 40.800 0.069 0.000 0.936 111 D HN 0.715 nan 8.370 nan 0.000 0.462 112 Q N 0.093 119.925 119.800 0.053 0.000 2.167 112 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 112 Q C 1.579 177.611 176.000 0.053 0.000 0.970 112 Q CA 0.829 56.661 55.803 0.049 0.000 0.855 112 Q CB -0.119 28.642 28.738 0.038 0.000 0.911 112 Q HN 0.236 nan 8.270 nan 0.000 0.438 113 N N -0.277 118.454 118.700 0.052 0.000 2.398 113 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 113 N C 0.672 176.218 175.510 0.060 0.000 1.122 113 N CA 0.270 53.351 53.050 0.052 0.000 0.866 113 N CB 0.399 38.913 38.487 0.045 0.000 0.970 113 N HN 0.128 nan 8.380 nan 0.000 0.462 114 R N -0.265 120.278 120.500 0.071 0.000 2.307 114 R HA 0.118 4.458 4.340 -0.000 0.000 0.200 114 R C 0.794 177.151 176.300 0.095 0.000 0.893 114 R CA 0.289 56.438 56.100 0.081 0.000 1.042 114 R CB 0.021 30.377 30.300 0.093 0.000 1.059 114 R HN 0.228 nan 8.270 nan 0.000 0.530 115 T N -2.612 112.003 114.554 0.101 0.000 2.923 115 T HA 0.425 4.775 4.350 -0.000 0.000 0.281 115 T C 1.409 176.190 174.700 0.134 0.000 0.995 115 T CA -0.725 61.454 62.100 0.133 0.000 0.985 115 T CB 1.496 70.441 68.868 0.128 0.000 1.114 115 T HN -0.112 nan 8.240 nan 0.000 0.548 116 L N 0.058 121.397 121.223 0.194 0.000 2.253 116 L HA 0.213 4.553 4.340 -0.000 0.000 0.205 116 L C 0.931 177.882 176.870 0.135 0.000 1.078 116 L CA 0.272 55.222 54.840 0.183 0.000 0.805 116 L CB -0.108 42.127 42.059 0.293 0.000 0.963 116 L HN 0.797 nan 8.230 nan 0.000 0.459 117 D N -1.278 119.214 120.400 0.154 0.000 2.388 117 D HA 0.045 4.685 4.640 -0.000 0.000 0.254 117 D C 0.426 176.761 176.300 0.058 0.000 1.111 117 D CA -0.312 53.733 54.000 0.076 0.000 0.993 117 D CB 1.258 42.124 40.800 0.110 0.000 1.118 117 D HN -0.198 nan 8.370 nan 0.000 0.502 118 E N -0.071 120.146 120.200 0.028 0.000 2.230 118 E HA 0.089 4.439 4.350 -0.000 0.000 0.192 118 E C 1.721 178.332 176.600 0.019 0.000 0.987 118 E CA 1.055 57.468 56.400 0.023 0.000 0.841 118 E CB -0.371 29.336 29.700 0.011 0.000 0.783 118 E HN 0.588 nan 8.360 nan 0.000 0.481 119 A N 0.012 122.841 122.820 0.014 0.000 2.119 119 A HA 0.250 4.570 4.320 -0.000 0.000 0.216 119 A C 1.674 179.256 177.584 -0.004 0.000 1.152 119 A CA 0.881 52.918 52.037 -0.001 0.000 0.708 119 A CB -0.616 18.375 19.000 -0.014 0.000 0.805 119 A HN 0.260 nan 8.150 nan 0.000 0.460 120 G N -0.512 108.300 108.800 0.019 0.000 2.272 120 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.280 120 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.280 120 G C 0.398 175.285 174.900 -0.022 0.000 1.067 120 G CA 0.840 45.956 45.100 0.026 0.000 0.902 120 G HN 0.644 nan 8.290 nan 0.000 0.500 121 E N -1.592 118.552 120.200 -0.094 0.000 2.251 121 E HA 0.154 4.504 4.350 -0.000 0.000 0.194 121 E C 0.615 176.975 176.600 -0.400 0.000 0.964 121 E CA -0.386 55.830 56.400 -0.308 0.000 0.868 121 E CB 0.224 29.632 29.700 -0.487 0.000 0.828 121 E HN 0.605 nan 8.360 nan 0.000 0.481 122 W N 1.934 123.296 121.300 0.102 0.000 2.292 122 W HA 0.294 4.954 4.660 -0.000 0.000 0.352 122 W C -0.784 175.819 176.519 0.139 0.000 0.962 122 W CA -0.939 56.501 57.345 0.159 0.000 1.496 122 W CB 0.528 30.156 29.460 0.280 0.000 1.381 122 W HN 0.036 nan 8.180 nan 0.000 0.363 123 L N 5.213 126.618 121.223 0.304 0.000 2.261 123 L HA 0.593 4.933 4.340 -0.000 0.000 0.289 123 L C -0.729 176.273 176.870 0.220 0.000 1.059 123 L CA -0.472 54.510 54.840 0.237 0.000 0.816 123 L CB 0.610 42.812 42.059 0.238 0.000 1.191 123 L HN 0.084 nan 8.230 nan 0.000 0.431 124 V N 7.495 127.492 119.914 0.139 0.000 2.487 124 V HA 0.708 4.828 4.120 -0.000 0.000 0.298 124 V C -0.041 176.023 176.094 -0.049 0.000 1.028 124 V CA -0.382 61.943 62.300 0.043 0.000 0.860 124 V CB 1.657 33.472 31.823 -0.014 0.000 0.991 124 V HN 0.943 nan 8.190 nan 0.000 0.427 125 M N 2.676 122.208 119.600 -0.114 0.000 2.732 125 M HA 0.509 4.989 4.480 -0.000 0.000 0.272 125 M C -2.055 174.085 176.300 -0.266 0.000 1.203 125 M CA -0.744 54.446 55.300 -0.183 0.000 0.841 125 M CB 1.691 34.207 32.600 -0.139 0.000 1.685 125 M HN 0.373 nan 8.290 nan 0.000 0.492 126 W N 1.279 122.431 121.300 -0.248 0.000 2.469 126 W HA 0.461 5.121 4.660 -0.000 0.000 0.321 126 W C 1.207 177.311 176.519 -0.691 0.000 1.415 126 W CA 0.010 57.150 57.345 -0.341 0.000 1.308 126 W CB 0.720 30.039 29.460 -0.234 0.000 1.368 126 W HN 0.856 nan 8.180 nan 0.000 0.546 127 G N 3.189 111.441 108.800 -0.915 0.000 3.325 127 G HA2 0.203 4.163 3.960 -0.000 0.000 0.242 127 G HA3 0.203 4.163 3.960 -0.000 0.000 0.242 127 G C -0.443 173.964 174.900 -0.821 0.000 1.120 127 G CA -0.299 43.569 45.100 -2.053 0.000 1.778 127 G HN 0.310 nan 8.290 nan 0.000 0.610 128 V N 1.043 120.684 119.914 -0.456 0.000 2.266 128 V HA 0.127 4.247 4.120 -0.000 0.000 0.271 128 V C 0.835 176.801 176.094 -0.214 0.000 1.032 128 V CA -1.564 60.577 62.300 -0.264 0.000 0.806 128 V CB 0.524 32.211 31.823 -0.227 0.000 1.052 128 V HN 0.447 nan 8.190 nan 0.000 0.449 129 C N 4.837 124.028 119.300 -0.182 0.000 2.275 129 C HA -0.030 4.430 4.460 -0.000 0.000 0.391 129 C C 2.169 177.185 174.990 0.043 0.000 1.503 129 C CA 1.163 60.154 59.018 -0.044 0.000 1.502 129 C CB -0.028 27.748 27.740 0.059 0.000 2.529 129 C HN 1.034 nan 8.230 nan 0.000 0.588 130 T N 2.089 116.734 114.554 0.151 0.000 3.194 130 T HA -0.015 4.335 4.350 -0.000 0.000 0.251 130 T C 1.338 176.117 174.700 0.131 0.000 1.132 130 T CA 1.405 63.563 62.100 0.096 0.000 1.028 130 T CB -0.518 68.412 68.868 0.105 0.000 0.976 130 T HN 0.963 nan 8.240 nan 0.000 0.535 131 H N 0.785 119.883 119.070 0.047 0.000 2.281 131 H HA 0.227 4.783 4.556 0.000 0.000 0.310 131 H C 1.429 176.737 175.328 -0.033 0.000 1.052 131 H CA 0.949 57.001 56.048 0.007 0.000 1.331 131 H CB 0.066 29.847 29.762 0.031 0.000 1.419 131 H HN 0.312 nan 8.280 nan 0.000 0.518 132 L N -1.587 119.482 121.223 -0.257 0.000 2.840 132 L HA 0.284 4.624 4.340 -0.000 0.000 0.249 132 L C 1.419 178.210 176.870 -0.132 0.000 1.119 132 L CA 0.619 55.260 54.840 -0.332 0.000 0.930 132 L CB 1.758 43.500 42.059 -0.528 0.000 1.295 132 L HN 0.722 nan 8.230 nan 0.000 0.534 133 G N -1.021 107.742 108.800 -0.062 0.000 3.211 133 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.202 133 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.202 133 G C 0.364 175.231 174.900 -0.056 0.000 1.035 133 G CA -0.091 44.966 45.100 -0.071 0.000 0.846 133 G HN 0.133 nan 8.290 nan 0.000 0.464 134 c N 1.546 120.132 118.600 -0.023 0.000 2.837 134 c HA 0.515 5.085 4.570 -0.000 0.000 0.381 134 c C 1.597 175.665 174.090 -0.037 0.000 1.298 134 c CA 0.957 57.272 56.329 -0.024 0.000 2.083 134 c CB 0.895 43.393 42.510 -0.021 0.000 2.664 134 c HN 0.837 nan 8.230 nan 0.000 0.736 135 S N 2.127 117.831 115.700 0.007 0.000 2.423 135 S HA 0.419 4.889 4.470 -0.000 0.000 0.317 135 S C -2.504 172.188 174.600 0.154 0.000 1.065 135 S CA -1.063 57.180 58.200 0.072 0.000 1.111 135 S CB 0.154 63.463 63.200 0.181 0.000 0.968 135 S HN 0.584 nan 8.310 nan 0.000 0.474 136 P HA 0.140 nan 4.420 nan 0.000 0.265 136 P C -0.365 177.145 177.300 0.350 0.000 1.193 136 P CA -0.210 62.990 63.100 0.167 0.000 0.765 136 P CB 0.205 31.946 31.700 0.068 0.000 0.823 137 I N 2.136 122.849 120.570 0.238 0.000 2.517 137 I HA 0.134 4.304 4.170 -0.000 0.000 0.285 137 I C 1.468 177.745 176.117 0.266 0.000 1.106 137 I CA 0.248 61.678 61.300 0.217 0.000 1.402 137 I CB 0.171 38.268 38.000 0.161 0.000 1.399 137 I HN 0.450 nan 8.210 nan 0.000 0.535 138 G N 3.707 112.603 108.800 0.161 0.000 2.714 138 G HA2 0.486 4.446 3.960 -0.000 0.000 0.197 138 G HA3 0.486 4.446 3.960 -0.000 0.000 0.197 138 G C 0.710 175.432 174.900 -0.297 0.000 1.449 138 G CA -0.174 44.777 45.100 -0.249 0.000 1.065 138 G HN 1.030 nan 8.290 nan 0.000 0.575 139 G N -2.181 106.391 108.800 -0.380 0.000 2.289 139 G HA2 0.125 4.085 3.960 -0.000 0.000 0.280 139 G HA3 0.125 4.085 3.960 -0.000 0.000 0.280 139 G C 0.342 175.086 174.900 -0.260 0.000 1.089 139 G CA 0.359 45.312 45.100 -0.246 0.000 0.939 139 G HN 1.832 nan 8.290 nan 0.000 0.499 140 V N -1.591 118.077 119.914 -0.411 0.000 5.842 140 V HA -0.190 3.930 4.120 -0.000 0.000 0.251 140 V C 0.765 176.758 176.094 -0.168 0.000 0.667 140 V CA 1.651 63.776 62.300 -0.292 0.000 0.844 140 V CB -1.571 30.143 31.823 -0.182 0.000 0.924 140 V HN 1.423 nan 8.190 nan 0.000 0.443 141 S N 1.674 117.287 115.700 -0.144 0.000 2.548 141 S HA 0.937 5.407 4.470 -0.000 0.000 0.286 141 S C 0.356 175.030 174.600 0.123 0.000 1.098 141 S CA 0.124 58.325 58.200 0.001 0.000 0.930 141 S CB 2.109 65.341 63.200 0.053 0.000 1.070 141 S HN 2.285 nan 8.310 nan 0.000 0.480 142 G N 1.819 110.680 108.800 0.102 0.000 2.663 142 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 142 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 142 G C -0.391 174.670 174.900 0.268 0.000 1.288 142 G CA -0.537 44.700 45.100 0.229 0.000 0.836 142 G HN 0.614 nan 8.290 nan 0.000 0.584 143 D N -0.492 120.132 120.400 0.373 0.000 2.389 143 D HA -0.004 4.636 4.640 -0.000 0.000 0.221 143 D C 1.294 177.440 176.300 -0.257 0.000 0.974 143 D CA 1.428 55.411 54.000 -0.028 0.000 0.923 143 D CB -0.139 40.513 40.800 -0.247 0.000 0.892 143 D HN 0.314 nan 8.370 nan 0.000 0.518 144 F N -1.049 118.963 119.950 0.103 0.000 2.814 144 F HA 0.342 4.869 4.527 -0.000 0.000 0.326 144 F C 1.482 177.324 175.800 0.071 0.000 1.159 144 F CA -0.646 57.404 58.000 0.083 0.000 1.234 144 F CB 0.435 39.504 39.000 0.116 0.000 1.016 144 F HN -0.124 nan 8.300 nan 0.000 0.510 145 G N 0.715 109.608 108.800 0.155 0.000 2.283 145 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.280 145 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.280 145 G C 0.789 175.692 174.900 0.006 0.000 1.029 145 G CA 0.415 45.543 45.100 0.047 0.000 0.840 145 G HN 0.796 nan 8.290 nan 0.000 0.505 146 G N -1.503 107.344 108.800 0.078 0.000 2.851 146 G HA2 0.564 4.524 3.960 -0.000 0.000 0.208 146 G HA3 0.564 4.524 3.960 -0.000 0.000 0.208 146 G C -0.161 174.580 174.900 -0.266 0.000 1.894 146 G CA -0.128 44.963 45.100 -0.015 0.000 0.732 146 G HN 0.351 nan 8.290 nan 0.000 0.802 147 W N -0.735 120.733 121.300 0.279 0.000 2.950 147 W HA 0.641 5.301 4.660 -0.000 0.000 0.340 147 W C -1.772 174.959 176.519 0.353 0.000 1.139 147 W CA -0.817 56.676 57.345 0.246 0.000 1.188 147 W CB 2.205 31.761 29.460 0.160 0.000 1.426 147 W HN 0.199 nan 8.180 nan 0.000 0.531 148 F N 2.885 123.007 119.950 0.286 0.000 2.507 148 F HA 0.432 4.959 4.527 -0.000 0.000 0.328 148 F C -0.695 175.181 175.800 0.126 0.000 1.136 148 F CA -1.495 56.572 58.000 0.111 0.000 0.930 148 F CB 0.646 39.630 39.000 -0.026 0.000 1.166 148 F HN 0.197 nan 8.300 nan 0.000 0.436 149 C N 10.433 129.475 119.300 -0.431 0.000 2.322 149 C HA 0.410 4.870 4.460 -0.000 0.000 0.343 149 C C -1.002 173.437 174.990 -0.917 0.000 1.190 149 C CA -1.678 57.084 59.018 -0.426 0.000 1.704 149 C CB -0.127 27.581 27.740 -0.053 0.000 2.293 149 C HN 0.745 nan 8.230 nan 0.000 0.523 150 P HA 0.001 nan 4.420 nan 0.000 0.234 150 P C 1.352 178.466 177.300 -0.311 0.000 1.167 150 P CA 0.934 63.691 63.100 -0.571 0.000 0.763 150 P CB -0.108 31.442 31.700 -0.250 0.000 0.835 151 c N -1.087 117.343 118.600 -0.283 0.000 2.466 151 c HA -0.026 4.544 4.570 -0.000 0.000 0.278 151 c C 1.683 175.346 174.090 -0.713 0.000 1.288 151 c CA 1.082 57.186 56.329 -0.374 0.000 1.722 151 c CB -1.832 40.555 42.510 -0.204 0.000 2.017 151 c HN 0.404 nan 8.230 nan 0.000 0.488 152 H N -1.890 117.205 119.070 0.042 0.000 3.124 152 H HA 0.347 4.903 4.556 -0.000 0.000 0.250 152 H C 0.979 176.356 175.328 0.081 0.000 1.184 152 H CA 0.516 56.620 56.048 0.093 0.000 1.013 152 H CB -0.162 29.712 29.762 0.187 0.000 1.891 152 H HN 0.306 nan 8.280 nan 0.000 0.687 153 G N 1.297 110.153 108.800 0.093 0.000 2.353 153 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.294 153 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.294 153 G C -0.318 174.797 174.900 0.359 0.000 1.077 153 G CA 0.382 45.674 45.100 0.320 0.000 1.098 153 G HN 0.309 nan 8.290 nan 0.000 0.511 154 S N 0.832 116.638 115.700 0.178 0.000 2.451 154 S HA 0.598 5.068 4.470 -0.000 0.000 0.301 154 S C 0.067 174.840 174.600 0.288 0.000 1.116 154 S CA -0.713 57.625 58.200 0.231 0.000 1.093 154 S CB 0.869 64.178 63.200 0.182 0.000 1.017 154 S HN 0.469 nan 8.310 nan 0.000 0.482 155 H N 1.957 121.154 119.070 0.212 0.000 2.472 155 H HA 0.413 4.969 4.556 0.000 0.000 0.338 155 H C -1.246 174.049 175.328 -0.055 0.000 1.133 155 H CA -0.260 55.946 56.048 0.264 0.000 1.216 155 H CB 1.135 31.032 29.762 0.224 0.000 1.497 155 H HN 0.507 nan 8.280 nan 0.000 0.500 156 Y N 1.014 121.483 120.300 0.282 0.000 2.499 156 Y HA 0.091 4.641 4.550 0.000 0.000 0.347 156 Y C 0.311 176.398 175.900 0.312 0.000 0.987 156 Y CA -1.062 57.179 58.100 0.236 0.000 1.044 156 Y CB 1.347 40.006 38.460 0.331 0.000 1.245 156 Y HN 0.683 nan 8.280 nan 0.000 0.461 157 D N -1.263 119.359 120.400 0.370 0.000 2.506 157 D HA 0.145 4.785 4.640 -0.000 0.000 0.272 157 D C 0.807 177.363 176.300 0.427 0.000 1.214 157 D CA -0.484 53.730 54.000 0.356 0.000 1.067 157 D CB 0.375 41.323 40.800 0.247 0.000 1.117 157 D HN 0.388 nan 8.370 nan 0.000 0.578 158 S N -2.047 113.829 115.700 0.295 0.000 2.584 158 S HA 0.084 4.554 4.470 -0.000 0.000 0.240 158 S C 1.291 176.105 174.600 0.358 0.000 0.975 158 S CA 0.277 58.636 58.200 0.265 0.000 0.949 158 S CB -0.583 62.694 63.200 0.127 0.000 0.761 158 S HN 0.661 nan 8.310 nan 0.000 0.536 159 A N 0.270 123.299 122.820 0.348 0.000 2.469 159 A HA 0.683 5.003 4.320 -0.000 0.000 0.245 159 A C 1.402 179.146 177.584 0.267 0.000 1.221 159 A CA 0.099 52.298 52.037 0.269 0.000 0.946 159 A CB -0.325 18.783 19.000 0.179 0.000 1.049 159 A HN 1.359 nan 8.150 nan 0.000 0.529 160 G N 0.143 109.175 108.800 0.387 0.000 2.149 160 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.235 160 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.235 160 G C 0.026 175.126 174.900 0.333 0.000 1.018 160 G CA 0.173 45.425 45.100 0.254 0.000 0.728 160 G HN 0.618 nan 8.290 nan 0.000 0.508 161 R N -0.685 119.992 120.500 0.295 0.000 2.474 161 R HA 0.617 4.957 4.340 -0.000 0.000 0.295 161 R C 0.320 176.607 176.300 -0.022 0.000 0.980 161 R CA -1.059 55.133 56.100 0.153 0.000 0.934 161 R CB 1.474 31.823 30.300 0.081 0.000 1.101 161 R HN 0.255 nan 8.270 nan 0.000 0.469 162 I N 2.142 122.573 120.570 -0.232 0.000 2.556 162 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 162 I C 0.476 176.362 176.117 -0.385 0.000 1.114 162 I CA 0.436 61.382 61.300 -0.590 0.000 1.418 162 I CB 0.480 38.169 38.000 -0.518 0.000 1.394 162 I HN 0.598 nan 8.210 nan 0.000 0.552 163 R N 5.550 125.761 120.500 -0.482 0.000 2.568 163 R HA 0.296 4.636 4.340 -0.000 0.000 0.254 163 R C -0.225 175.828 176.300 -0.412 0.000 0.925 163 R CA -0.079 55.696 56.100 -0.541 0.000 1.025 163 R CB 0.204 29.808 30.300 -1.159 0.000 1.428 163 R HN 0.634 nan 8.270 nan 0.000 0.573 164 K N -0.222 120.009 120.400 -0.281 0.000 2.572 164 K HA 0.419 4.739 4.320 -0.000 0.000 0.263 164 K C -0.987 175.637 176.600 0.039 0.000 0.932 164 K CA 0.239 56.475 56.287 -0.084 0.000 0.838 164 K CB 1.906 34.373 32.500 -0.054 0.000 1.366 164 K HN 0.175 nan 8.250 nan 0.000 0.425 165 G N 3.057 111.876 108.800 0.031 0.000 2.434 165 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.671 165 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.671 165 G C -2.167 172.687 174.900 -0.076 0.000 1.280 165 G CA -0.328 44.793 45.100 0.034 0.000 0.975 165 G HN 0.432 nan 8.290 nan 0.000 0.510 166 P HA 0.232 nan 4.420 nan 0.000 0.223 166 P C 1.179 178.320 177.300 -0.266 0.000 1.151 166 P CA 1.529 64.441 63.100 -0.313 0.000 0.787 166 P CB -0.136 31.162 31.700 -0.670 0.000 0.788 167 A N 2.480 125.187 122.820 -0.188 0.000 2.587 167 A HA 0.115 4.435 4.320 -0.000 0.000 0.233 167 A C -1.230 176.318 177.584 -0.060 0.000 1.049 167 A CA -0.314 51.701 52.037 -0.037 0.000 0.754 167 A CB -0.475 18.525 19.000 0.000 0.000 0.977 167 A HN 0.210 nan 8.150 nan 0.000 0.509 168 P HA 0.246 nan 4.420 nan 0.000 0.291 168 P C -0.212 177.078 177.300 -0.016 0.000 1.341 168 P CA 0.337 63.423 63.100 -0.023 0.000 0.999 168 P CB 0.752 32.450 31.700 -0.003 0.000 1.501 169 E N -0.322 119.880 120.200 0.004 0.000 2.449 169 E HA 0.317 4.667 4.350 -0.000 0.000 0.278 169 E C -0.656 175.986 176.600 0.069 0.000 0.992 169 E CA -0.919 55.495 56.400 0.023 0.000 0.807 169 E CB 1.152 30.873 29.700 0.035 0.000 1.350 169 E HN -0.079 nan 8.360 nan 0.000 0.462 170 N N 0.966 119.715 118.700 0.081 0.000 2.513 170 N HA 0.235 4.975 4.740 -0.000 0.000 0.274 170 N C -0.225 175.392 175.510 0.178 0.000 1.189 170 N CA -0.217 52.927 53.050 0.158 0.000 0.975 170 N CB 0.627 39.177 38.487 0.105 0.000 1.157 170 N HN 0.333 nan 8.380 nan 0.000 0.465 171 L N 2.088 123.433 121.223 0.203 0.000 2.601 171 L HA 0.056 4.396 4.340 -0.000 0.000 0.277 171 L C -1.906 174.997 176.870 0.054 0.000 1.219 171 L CA -1.056 53.801 54.840 0.029 0.000 0.915 171 L CB -0.396 41.552 42.059 -0.185 0.000 1.160 171 L HN 0.214 nan 8.230 nan 0.000 0.494 172 P HA 0.201 nan 4.420 nan 0.000 0.271 172 P C -0.630 176.787 177.300 0.194 0.000 1.218 172 P CA -0.043 63.158 63.100 0.168 0.000 0.780 172 P CB 0.705 32.530 31.700 0.207 0.000 0.901 173 I N 4.311 124.952 120.570 0.119 0.000 2.339 173 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 173 I C -1.986 174.151 176.117 0.034 0.000 0.994 173 I CA -2.506 58.806 61.300 0.019 0.000 1.191 173 I CB 1.839 39.850 38.000 0.018 0.000 1.343 173 I HN 0.195 nan 8.210 nan 0.000 0.458 174 P HA 0.215 nan 4.420 nan 0.000 0.278 174 P C -0.455 176.813 177.300 -0.054 0.000 1.258 174 P CA -0.606 62.468 63.100 -0.043 0.000 0.811 174 P CB 1.166 32.624 31.700 -0.404 0.000 1.063 175 L N 0.735 121.964 121.223 0.010 0.000 2.640 175 L HA 0.208 4.548 4.340 -0.000 0.000 0.280 175 L C 0.763 177.568 176.870 -0.108 0.000 1.229 175 L CA 0.790 55.615 54.840 -0.024 0.000 0.919 175 L CB -0.573 41.488 42.059 0.003 0.000 1.168 175 L HN 0.568 nan 8.230 nan 0.000 0.496 176 A N 5.408 128.162 122.820 -0.111 0.000 2.604 176 A HA 0.840 5.160 4.320 -0.000 0.000 0.295 176 A C -1.267 176.250 177.584 -0.112 0.000 1.067 176 A CA -0.760 51.173 52.037 -0.173 0.000 0.683 176 A CB 1.960 20.840 19.000 -0.201 0.000 1.281 176 A HN 0.631 nan 8.150 nan 0.000 0.407 177 K N 0.364 120.671 120.400 -0.154 0.000 2.639 177 K HA 0.475 4.795 4.320 -0.000 0.000 0.279 177 K C -1.941 174.608 176.600 -0.086 0.000 0.976 177 K CA -0.776 55.488 56.287 -0.038 0.000 0.861 177 K CB 0.601 33.087 32.500 -0.022 0.000 1.436 177 K HN 0.340 nan 8.250 nan 0.000 0.400 178 F N 2.136 121.998 119.950 -0.147 0.000 2.467 178 F HA 0.206 4.733 4.527 -0.000 0.000 0.362 178 F C 1.547 177.285 175.800 -0.103 0.000 1.090 178 F CA -0.764 57.139 58.000 -0.161 0.000 1.202 178 F CB 0.598 39.494 39.000 -0.173 0.000 1.113 178 F HN 0.482 nan 8.300 nan 0.000 0.541 179 I N 2.039 122.619 120.570 0.017 0.000 3.226 179 I HA -0.016 4.154 4.170 -0.000 0.000 0.277 179 I C 0.306 176.463 176.117 0.067 0.000 1.243 179 I CA 0.926 62.251 61.300 0.042 0.000 1.459 179 I CB -1.125 36.916 38.000 0.067 0.000 1.093 179 I HN 0.761 nan 8.210 nan 0.000 0.453 180 D N -2.658 117.793 120.400 0.085 0.000 3.213 180 D HA 0.011 4.651 4.640 -0.000 0.000 0.357 180 D C 0.497 176.867 176.300 0.118 0.000 1.446 180 D CA -0.526 53.520 54.000 0.077 0.000 0.893 180 D CB 0.390 41.219 40.800 0.048 0.000 1.466 180 D HN -0.187 nan 8.370 nan 0.000 0.541 181 E N -1.200 119.047 120.200 0.078 0.000 2.209 181 E HA -0.076 4.274 4.350 -0.000 0.000 0.196 181 E C 0.439 177.102 176.600 0.103 0.000 0.993 181 E CA 1.630 58.079 56.400 0.082 0.000 0.819 181 E CB 0.062 29.792 29.700 0.049 0.000 0.745 181 E HN 0.371 nan 8.360 nan 0.000 0.477 182 T N -0.288 114.304 114.554 0.062 0.000 3.714 182 T HA 0.129 4.479 4.350 -0.000 0.000 0.309 182 T C -1.017 173.633 174.700 -0.083 0.000 0.958 182 T CA -0.252 61.855 62.100 0.011 0.000 1.010 182 T CB 0.390 69.269 68.868 0.019 0.000 1.202 182 T HN -0.130 nan 8.240 nan 0.000 0.476 183 T N 1.892 116.370 114.554 -0.125 0.000 3.071 183 T HA 0.563 4.913 4.350 -0.000 0.000 0.311 183 T C -0.891 173.568 174.700 -0.403 0.000 1.042 183 T CA -0.419 61.556 62.100 -0.207 0.000 1.028 183 T CB 1.252 70.094 68.868 -0.043 0.000 1.068 183 T HN 0.265 nan 8.240 nan 0.000 0.451 184 I N 2.577 122.814 120.570 -0.554 0.000 2.412 184 I HA 0.446 4.616 4.170 -0.000 0.000 0.296 184 I C 0.276 176.072 176.117 -0.534 0.000 0.987 184 I CA -0.810 60.082 61.300 -0.680 0.000 1.180 184 I CB 1.990 39.499 38.000 -0.818 0.000 1.340 184 I HN 0.468 nan 8.210 nan 0.000 0.455 185 Q N 6.987 126.460 119.800 -0.545 0.000 2.563 185 Q HA 0.420 4.760 4.340 -0.000 0.000 0.232 185 Q C -1.325 174.307 176.000 -0.613 0.000 1.106 185 Q CA -0.600 54.751 55.803 -0.754 0.000 0.913 185 Q CB 0.665 28.947 28.738 -0.761 0.000 1.175 185 Q HN 0.616 nan 8.270 nan 0.000 0.540 186 L N 3.417 124.243 121.223 -0.661 0.000 2.455 186 L HA 0.485 4.825 4.340 -0.000 0.000 0.272 186 L C 0.892 177.400 176.870 -0.603 0.000 1.174 186 L CA 0.661 55.117 54.840 -0.640 0.000 0.869 186 L CB 0.134 41.670 42.059 -0.873 0.000 1.130 186 L HN 0.922 nan 8.230 nan 0.000 0.474 187 G N 0.000 108.635 108.800 -0.276 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 45.080 45.100 -0.034 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925