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 2qbi_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.034 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 K N -0.395 120.032 120.400 0.045 0.000 1.956 2 K HA 0.440 4.760 4.320 -0.000 0.000 0.245 2 K C -0.647 175.989 176.600 0.059 0.000 1.015 2 K CA -0.788 55.526 56.287 0.045 0.000 0.864 2 K CB 0.891 33.415 32.500 0.040 0.000 1.570 2 K HN 0.136 nan 8.250 nan 0.000 0.577 3 K N 2.454 122.890 120.400 0.061 0.000 2.294 3 K HA 0.062 4.382 4.320 -0.000 0.000 0.288 3 K C -0.534 176.127 176.600 0.101 0.000 1.072 3 K CA -0.052 56.276 56.287 0.068 0.000 0.960 3 K CB 0.262 32.800 32.500 0.062 0.000 1.043 3 K HN 0.356 nan 8.250 nan 0.000 0.455 4 V N 5.251 125.227 119.914 0.103 0.000 2.450 4 V HA -0.018 4.102 4.120 -0.000 0.000 0.281 4 V C -0.105 176.054 176.094 0.108 0.000 1.019 4 V CA 0.430 62.817 62.300 0.146 0.000 1.062 4 V CB 0.815 32.683 31.823 0.076 0.000 0.979 4 V HN 0.924 nan 8.190 nan 0.000 0.477 5 Q N 5.410 125.323 119.800 0.190 0.000 2.333 5 Q HA 0.731 5.071 4.340 -0.000 0.000 0.266 5 Q C -0.080 175.949 176.000 0.048 0.000 1.053 5 Q CA -0.554 55.327 55.803 0.130 0.000 0.890 5 Q CB 1.926 30.770 28.738 0.177 0.000 1.337 5 Q HN 0.918 nan 8.270 nan 0.000 0.474 6 A N 2.379 125.204 122.820 0.008 0.000 2.496 6 A HA 0.316 4.636 4.320 -0.000 0.000 0.278 6 A C -1.209 176.370 177.584 -0.008 0.000 1.137 6 A CA 0.309 52.306 52.037 -0.067 0.000 0.805 6 A CB -0.998 17.983 19.000 -0.032 0.000 1.077 6 A HN 0.550 nan 8.150 nan 0.000 0.513 7 Y N -0.049 120.207 120.300 -0.074 0.000 2.638 7 Y HA 0.646 5.196 4.550 -0.000 0.000 0.335 7 Y C -0.754 175.080 175.900 -0.110 0.000 1.155 7 Y CA -1.679 56.357 58.100 -0.106 0.000 1.046 7 Y CB 0.801 39.207 38.460 -0.090 0.000 1.303 7 Y HN 0.844 nan 8.280 nan 0.000 0.460 8 V N 0.342 120.356 119.914 0.166 0.000 2.680 8 V HA 0.811 4.931 4.120 -0.000 0.000 0.309 8 V C -0.986 175.164 176.094 0.094 0.000 1.052 8 V CA -1.162 61.165 62.300 0.045 0.000 0.908 8 V CB 1.457 33.213 31.823 -0.112 0.000 1.001 8 V HN 1.028 nan 8.190 nan 0.000 0.431 9 K N 4.655 125.102 120.400 0.079 0.000 2.259 9 K HA 0.929 5.249 4.320 -0.000 0.000 0.252 9 K C -1.376 175.211 176.600 -0.021 0.000 0.936 9 K CA -0.854 55.462 56.287 0.048 0.000 0.810 9 K CB 2.105 34.676 32.500 0.118 0.000 1.143 9 K HN 0.920 nan 8.250 nan 0.000 0.427 10 L N -1.678 119.520 121.223 -0.043 0.000 2.724 10 L HA 0.305 4.645 4.340 -0.000 0.000 0.258 10 L C -1.555 175.287 176.870 -0.047 0.000 0.967 10 L CA -0.930 53.877 54.840 -0.055 0.000 0.891 10 L CB 1.669 43.670 42.059 -0.096 0.000 1.456 10 L HN 0.794 nan 8.230 nan 0.000 0.416 11 Q N 1.491 121.272 119.800 -0.032 0.000 2.400 11 Q HA 0.742 5.082 4.340 -0.000 0.000 0.255 11 Q C -0.689 175.293 176.000 -0.029 0.000 1.008 11 Q CA -0.837 54.959 55.803 -0.011 0.000 0.841 11 Q CB 1.959 30.706 28.738 0.015 0.000 1.220 11 Q HN 0.775 nan 8.270 nan 0.000 0.474 12 V N -0.206 119.668 119.914 -0.066 0.000 2.769 12 V HA 0.907 5.027 4.120 -0.000 0.000 0.312 12 V C 0.465 176.602 176.094 0.072 0.000 1.058 12 V CA -0.800 61.458 62.300 -0.069 0.000 0.952 12 V CB 1.124 32.795 31.823 -0.253 0.000 1.019 12 V HN 0.923 nan 8.190 nan 0.000 0.445 13 A N 2.548 125.419 122.820 0.086 0.000 2.567 13 A HA 0.550 4.870 4.320 -0.000 0.000 0.236 13 A C 1.628 179.355 177.584 0.238 0.000 1.088 13 A CA 0.633 52.745 52.037 0.125 0.000 0.776 13 A CB -0.390 18.657 19.000 0.078 0.000 1.033 13 A HN 2.044 nan 8.150 nan 0.000 0.513 14 A N 1.342 124.251 122.820 0.149 0.000 1.830 14 A HA 0.257 4.577 4.320 -0.000 0.000 0.214 14 A C 1.623 179.233 177.584 0.044 0.000 1.218 14 A CA 1.700 53.790 52.037 0.089 0.000 0.628 14 A CB -1.223 17.791 19.000 0.022 0.000 0.860 14 A HN 1.909 nan 8.150 nan 0.000 0.454 15 G N -0.678 108.132 108.800 0.016 0.000 3.444 15 G HA2 0.519 4.479 3.960 -0.000 0.000 0.315 15 G HA3 0.519 4.479 3.960 -0.000 0.000 0.315 15 G C -0.508 174.410 174.900 0.030 0.000 1.079 15 G CA 0.071 45.168 45.100 -0.005 0.000 1.500 15 G HN 0.558 nan 8.290 nan 0.000 0.518 16 M N 1.355 120.999 119.600 0.073 0.000 2.439 16 M HA 0.519 4.999 4.480 -0.000 0.000 0.281 16 M C -1.820 174.519 176.300 0.065 0.000 1.011 16 M CA -0.245 55.088 55.300 0.055 0.000 0.869 16 M CB 1.214 33.837 32.600 0.039 0.000 1.922 16 M HN 0.810 nan 8.290 nan 0.000 0.530 17 A N 3.106 125.944 122.820 0.030 0.000 2.483 17 A HA 0.767 5.087 4.320 -0.000 0.000 0.294 17 A C -0.081 177.503 177.584 0.001 0.000 1.077 17 A CA 0.356 52.394 52.037 0.002 0.000 0.633 17 A CB 1.263 20.240 19.000 -0.038 0.000 1.318 17 A HN 1.568 nan 8.150 nan 0.000 0.455 18 N N -2.090 116.610 118.700 0.001 0.000 2.940 18 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 18 N C -2.255 173.258 175.510 0.004 0.000 1.042 18 N CA 1.294 54.351 53.050 0.010 0.000 1.014 18 N CB -1.485 37.010 38.487 0.014 0.000 0.981 18 N HN 0.703 nan 8.380 nan 0.000 0.565 19 P HA 0.105 nan 4.420 nan 0.000 0.268 19 P C 0.653 177.948 177.300 -0.009 0.000 1.204 19 P CA 0.295 63.393 63.100 -0.003 0.000 0.768 19 P CB 1.592 33.290 31.700 -0.004 0.000 0.842 20 S N 3.861 119.556 115.700 -0.009 0.000 2.351 20 S HA -0.090 4.380 4.470 -0.000 0.000 0.220 20 S C -0.747 173.842 174.600 -0.019 0.000 1.035 20 S CA 1.843 60.035 58.200 -0.013 0.000 1.031 20 S CB -1.662 61.532 63.200 -0.010 0.000 0.928 20 S HN 0.366 nan 8.310 nan 0.000 0.433 21 P HA -0.040 nan 4.420 nan 0.000 0.213 21 P C -1.415 175.871 177.300 -0.023 0.000 1.170 21 P CA 1.908 64.997 63.100 -0.018 0.000 0.902 21 P CB -0.983 30.709 31.700 -0.013 0.000 0.789 22 P HA -0.125 nan 4.420 nan 0.000 0.211 22 P C 1.366 178.642 177.300 -0.039 0.000 1.179 22 P CA 1.458 64.542 63.100 -0.026 0.000 0.910 22 P CB -0.527 31.161 31.700 -0.020 0.000 0.785 23 V N -5.296 114.595 119.914 -0.038 0.000 6.292 23 V HA 0.670 4.790 4.120 -0.000 0.000 0.171 23 V C 1.663 177.725 176.094 -0.052 0.000 1.422 23 V CA 0.251 62.519 62.300 -0.053 0.000 1.121 23 V CB -0.980 30.821 31.823 -0.037 0.000 2.044 23 V HN 0.398 nan 8.190 nan 0.000 0.328 24 G N 0.709 109.482 108.800 -0.045 0.000 2.704 24 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.344 24 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.344 24 G C -0.621 174.245 174.900 -0.057 0.000 1.200 24 G CA 1.218 46.294 45.100 -0.041 0.000 0.962 24 G HN 0.668 nan 8.290 nan 0.000 0.552 25 P HA -0.065 nan 4.420 nan 0.000 0.217 25 P C 2.212 179.474 177.300 -0.063 0.000 1.148 25 P CA 3.149 66.221 63.100 -0.047 0.000 0.834 25 P CB -0.403 31.276 31.700 -0.035 0.000 0.783 26 A N 0.247 123.024 122.820 -0.072 0.000 1.852 26 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 26 A C 2.080 179.595 177.584 -0.114 0.000 1.215 26 A CA 2.468 54.453 52.037 -0.087 0.000 0.641 26 A CB -1.777 17.167 19.000 -0.094 0.000 0.838 26 A HN 0.326 nan 8.150 nan 0.000 0.450 27 L N -2.954 118.174 121.223 -0.157 0.000 2.529 27 L HA 0.357 4.697 4.340 -0.000 0.000 0.223 27 L C 2.106 178.875 176.870 -0.168 0.000 1.113 27 L CA 0.938 55.654 54.840 -0.207 0.000 0.861 27 L CB -0.842 41.005 42.059 -0.353 0.000 1.012 27 L HN 0.273 nan 8.230 nan 0.000 0.461 28 G N 0.253 108.980 108.800 -0.122 0.000 2.432 28 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 28 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 28 G C 1.495 176.359 174.900 -0.060 0.000 1.135 28 G CA 0.445 45.497 45.100 -0.080 0.000 0.767 28 G HN 0.385 nan 8.290 nan 0.000 0.550 29 Q N 0.174 119.936 119.800 -0.064 0.000 2.124 29 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 29 Q C 2.571 178.542 176.000 -0.048 0.000 0.977 29 Q CA 0.891 56.665 55.803 -0.049 0.000 0.850 29 Q CB -0.404 28.303 28.738 -0.051 0.000 0.901 29 Q HN 0.458 nan 8.270 nan 0.000 0.429 30 Q N -0.610 119.150 119.800 -0.067 0.000 2.364 30 Q HA -0.033 4.307 4.340 -0.000 0.000 0.207 30 Q C 0.855 176.835 176.000 -0.034 0.000 0.970 30 Q CA 1.192 56.958 55.803 -0.061 0.000 0.888 30 Q CB 0.107 28.789 28.738 -0.093 0.000 0.951 30 Q HN 0.627 nan 8.270 nan 0.000 0.469 31 G N -0.012 108.770 108.800 -0.030 0.000 2.131 31 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.201 31 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.201 31 G C 0.076 174.994 174.900 0.030 0.000 1.000 31 G CA 0.106 45.209 45.100 0.005 0.000 0.680 31 G HN 0.164 nan 8.290 nan 0.000 0.514 32 V N 0.855 120.752 119.914 -0.029 0.000 2.924 32 V HA 0.262 4.382 4.120 -0.000 0.000 0.305 32 V C 0.691 176.823 176.094 0.063 0.000 1.073 32 V CA -0.542 61.732 62.300 -0.044 0.000 1.098 32 V CB 1.240 32.841 31.823 -0.370 0.000 1.000 32 V HN 0.368 nan 8.190 nan 0.000 0.484 33 N N 3.839 122.726 118.700 0.312 0.000 2.868 33 N HA 0.200 4.940 4.740 -0.000 0.000 0.252 33 N C 1.023 176.690 175.510 0.261 0.000 1.130 33 N CA -0.334 52.904 53.050 0.314 0.000 1.026 33 N CB 1.010 39.731 38.487 0.390 0.000 1.335 33 N HN 0.489 nan 8.380 nan 0.000 0.516 34 I N 1.051 121.684 120.570 0.104 0.000 2.113 34 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 34 I C 2.447 178.653 176.117 0.148 0.000 1.064 34 I CA 1.379 62.733 61.300 0.090 0.000 1.320 34 I CB -0.631 37.392 38.000 0.039 0.000 1.028 34 I HN 0.470 nan 8.210 nan 0.000 0.406 35 M N 0.770 120.445 119.600 0.125 0.000 2.082 35 M HA -0.267 4.213 4.480 -0.000 0.000 0.258 35 M C 2.234 178.620 176.300 0.145 0.000 1.069 35 M CA 2.017 57.382 55.300 0.108 0.000 1.102 35 M CB -0.839 31.812 32.600 0.085 0.000 1.336 35 M HN 0.370 nan 8.290 nan 0.000 0.404 36 E N -1.018 119.311 120.200 0.215 0.000 2.047 36 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 36 E C 1.992 178.795 176.600 0.338 0.000 0.987 36 E CA 1.404 57.952 56.400 0.247 0.000 0.799 36 E CB -0.386 29.457 29.700 0.239 0.000 0.752 36 E HN 0.468 nan 8.360 nan 0.000 0.449 37 F N 1.949 122.083 119.950 0.307 0.000 2.075 37 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 37 F C 2.645 178.459 175.800 0.024 0.000 1.113 37 F CA 1.634 59.705 58.000 0.119 0.000 1.218 37 F CB -0.958 37.904 39.000 -0.229 0.000 0.984 37 F HN 0.390 nan 8.300 nan 0.000 0.472 38 C N 0.597 119.856 119.300 -0.069 0.000 2.398 38 C HA -0.230 4.230 4.460 -0.000 0.000 0.276 38 C C 2.693 177.631 174.990 -0.088 0.000 1.222 38 C CA 1.593 60.528 59.018 -0.137 0.000 1.746 38 C CB -1.759 25.974 27.740 -0.011 0.000 2.039 38 C HN 0.614 nan 8.230 nan 0.000 0.470 39 K N 1.463 121.856 120.400 -0.011 0.000 2.116 39 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 39 K C 2.332 178.945 176.600 0.022 0.000 1.052 39 K CA 1.193 57.486 56.287 0.011 0.000 0.952 39 K CB -0.350 32.173 32.500 0.038 0.000 0.729 39 K HN 0.560 nan 8.250 nan 0.000 0.446 40 A N 0.768 123.623 122.820 0.058 0.000 1.898 40 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 40 A C 1.929 179.625 177.584 0.187 0.000 1.181 40 A CA 1.029 53.172 52.037 0.176 0.000 0.620 40 A CB -0.711 18.503 19.000 0.356 0.000 0.819 40 A HN 0.467 nan 8.150 nan 0.000 0.442 41 F N 1.791 121.562 119.950 -0.298 0.000 2.031 41 F HA -0.195 4.332 4.527 -0.000 0.000 0.295 41 F C 2.038 177.769 175.800 -0.115 0.000 1.133 41 F CA 2.128 59.929 58.000 -0.331 0.000 1.188 41 F CB -0.490 37.886 39.000 -1.040 0.000 0.974 41 F HN 0.217 nan 8.300 nan 0.000 0.473 42 N N 1.054 119.627 118.700 -0.212 0.000 2.247 42 N HA -0.229 4.511 4.740 -0.000 0.000 0.189 42 N C 1.929 177.323 175.510 -0.193 0.000 1.009 42 N CA 1.286 54.198 53.050 -0.230 0.000 0.872 42 N CB -0.818 37.631 38.487 -0.064 0.000 0.980 42 N HN 0.477 nan 8.380 nan 0.000 0.436 43 A N 1.421 124.174 122.820 -0.112 0.000 1.841 43 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 43 A C 2.209 179.738 177.584 -0.091 0.000 1.199 43 A CA 1.844 53.843 52.037 -0.063 0.000 0.621 43 A CB -0.547 18.453 19.000 0.000 0.000 0.835 43 A HN 0.305 nan 8.150 nan 0.000 0.445 44 K N -1.344 118.995 120.400 -0.102 0.000 2.305 44 K HA -0.034 4.286 4.320 -0.000 0.000 0.199 44 K C 1.771 178.262 176.600 -0.181 0.000 1.047 44 K CA 1.234 57.456 56.287 -0.109 0.000 0.976 44 K CB -0.131 32.326 32.500 -0.071 0.000 0.765 44 K HN 0.472 nan 8.250 nan 0.000 0.474 45 T N 1.669 116.019 114.554 -0.341 0.000 2.833 45 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 45 T C 1.028 175.598 174.700 -0.216 0.000 1.054 45 T CA 1.366 63.224 62.100 -0.403 0.000 1.135 45 T CB -0.204 68.178 68.868 -0.810 0.000 0.869 45 T HN 0.301 nan 8.240 nan 0.000 0.466 46 D N 0.903 121.200 120.400 -0.172 0.000 2.117 46 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 46 D C 2.373 178.627 176.300 -0.076 0.000 0.987 46 D CA 1.124 55.063 54.000 -0.101 0.000 0.829 46 D CB -0.335 40.418 40.800 -0.079 0.000 0.961 46 D HN 0.328 nan 8.370 nan 0.000 0.460 47 S N 0.122 115.776 115.700 -0.076 0.000 2.355 47 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 47 S C 2.231 176.800 174.600 -0.051 0.000 1.031 47 S CA 0.520 58.687 58.200 -0.055 0.000 0.993 47 S CB -0.248 62.921 63.200 -0.051 0.000 0.859 47 S HN 0.146 nan 8.310 nan 0.000 0.453 48 I N 1.436 121.968 120.570 -0.065 0.000 2.091 48 I HA -0.136 4.034 4.170 -0.000 0.000 0.239 48 I C 0.577 176.671 176.117 -0.038 0.000 1.061 48 I CA 1.454 62.724 61.300 -0.050 0.000 1.317 48 I CB -0.250 37.715 38.000 -0.059 0.000 1.031 48 I HN 0.573 nan 8.210 nan 0.000 0.401 49 E N 0.081 120.253 120.200 -0.047 0.000 2.935 49 E HA 0.292 4.642 4.350 -0.000 0.000 0.321 49 E C -1.426 175.154 176.600 -0.032 0.000 1.070 49 E CA -0.780 55.602 56.400 -0.029 0.000 0.882 49 E CB 0.808 30.501 29.700 -0.012 0.000 1.224 49 E HN 0.046 nan 8.360 nan 0.000 0.445 50 K N 0.556 120.942 120.400 -0.024 0.000 2.156 50 K HA 0.662 4.982 4.320 -0.000 0.000 0.250 50 K C 0.730 177.329 176.600 -0.002 0.000 0.955 50 K CA -0.214 56.062 56.287 -0.018 0.000 0.855 50 K CB 1.686 34.173 32.500 -0.022 0.000 1.101 50 K HN 0.894 nan 8.250 nan 0.000 0.434 51 G N 0.809 109.614 108.800 0.008 0.000 2.225 51 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 51 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 51 G C -0.464 174.449 174.900 0.022 0.000 0.988 51 G CA -0.219 44.889 45.100 0.014 0.000 0.625 51 G HN 0.312 nan 8.290 nan 0.000 0.527 52 L N 1.634 122.873 121.223 0.027 0.000 2.319 52 L HA 0.547 4.887 4.340 -0.000 0.000 0.281 52 L C -2.254 174.651 176.870 0.059 0.000 1.005 52 L CA -2.015 52.847 54.840 0.036 0.000 0.828 52 L CB 1.741 43.818 42.059 0.029 0.000 1.227 52 L HN -0.189 nan 8.230 nan 0.000 0.415 53 P HA 0.154 nan 4.420 nan 0.000 0.261 53 P C -0.679 176.681 177.300 0.100 0.000 1.203 53 P CA 0.466 63.615 63.100 0.082 0.000 0.767 53 P CB 0.228 31.960 31.700 0.054 0.000 0.785 54 I N 6.700 127.368 120.570 0.164 0.000 2.362 54 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 54 I C -2.065 174.166 176.117 0.189 0.000 0.994 54 I CA -2.837 58.574 61.300 0.184 0.000 1.158 54 I CB 2.260 40.401 38.000 0.235 0.000 1.315 54 I HN 0.122 nan 8.210 nan 0.000 0.451 55 P HA 0.113 nan 4.420 nan 0.000 0.282 55 P C -0.769 176.605 177.300 0.123 0.000 1.262 55 P CA -0.030 63.121 63.100 0.086 0.000 0.773 55 P CB 2.127 33.863 31.700 0.059 0.000 0.879 56 V N 4.836 124.810 119.914 0.099 0.000 2.769 56 V HA 0.361 4.481 4.120 -0.000 0.000 0.312 56 V C -0.696 175.439 176.094 0.068 0.000 1.061 56 V CA -0.943 61.459 62.300 0.169 0.000 0.931 56 V CB 2.543 34.553 31.823 0.311 0.000 1.010 56 V HN 0.209 nan 8.190 nan 0.000 0.433 57 V N 7.651 127.604 119.914 0.066 0.000 2.294 57 V HA 0.422 4.542 4.120 -0.000 0.000 0.272 57 V C -0.155 175.905 176.094 -0.057 0.000 1.027 57 V CA -0.418 61.843 62.300 -0.065 0.000 0.823 57 V CB 0.857 32.546 31.823 -0.223 0.000 1.030 57 V HN 0.679 nan 8.190 nan 0.000 0.457 58 I N 4.223 124.719 120.570 -0.123 0.000 2.396 58 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 58 I C 0.844 176.902 176.117 -0.099 0.000 1.056 58 I CA 0.830 62.015 61.300 -0.192 0.000 1.365 58 I CB 1.170 38.804 38.000 -0.610 0.000 1.407 58 I HN 0.483 nan 8.210 nan 0.000 0.509 59 T N 6.160 120.679 114.554 -0.058 0.000 2.821 59 T HA 0.454 4.804 4.350 -0.000 0.000 0.307 59 T C -0.029 174.494 174.700 -0.296 0.000 1.034 59 T CA -0.483 61.553 62.100 -0.106 0.000 0.953 59 T CB 0.627 69.411 68.868 -0.140 0.000 0.968 59 T HN 0.174 nan 8.240 nan 0.000 0.462 60 V N 4.343 124.131 119.914 -0.210 0.000 2.686 60 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 60 V C -0.508 175.421 176.094 -0.277 0.000 1.057 60 V CA -0.669 61.512 62.300 -0.198 0.000 1.012 60 V CB 0.502 32.295 31.823 -0.051 0.000 1.006 60 V HN 0.698 nan 8.190 nan 0.000 0.477 61 Y N 1.262 121.634 120.300 0.119 0.000 2.618 61 Y HA 0.599 5.149 4.550 -0.000 0.000 0.326 61 Y C 1.396 177.332 175.900 0.060 0.000 1.168 61 Y CA -0.383 57.764 58.100 0.079 0.000 1.269 61 Y CB 0.788 39.287 38.460 0.065 0.000 1.388 61 Y HN 0.550 nan 8.280 nan 0.000 0.528 62 A N -0.321 122.640 122.820 0.236 0.000 2.019 62 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 62 A C 1.067 178.721 177.584 0.117 0.000 1.164 62 A CA 1.725 53.840 52.037 0.130 0.000 0.644 62 A CB -0.692 18.363 19.000 0.093 0.000 0.805 62 A HN 0.781 nan 8.150 nan 0.000 0.449 63 D N 0.044 120.531 120.400 0.145 0.000 2.346 63 D HA 0.074 4.714 4.640 -0.000 0.000 0.248 63 D C 0.715 177.092 176.300 0.129 0.000 1.173 63 D CA 0.693 54.758 54.000 0.109 0.000 0.878 63 D CB -0.203 40.649 40.800 0.088 0.000 0.919 63 D HN 0.577 nan 8.370 nan 0.000 0.513 64 R N -0.955 119.628 120.500 0.139 0.000 3.973 64 R HA -0.243 4.097 4.340 -0.000 0.000 0.322 64 R C 0.267 176.681 176.300 0.190 0.000 1.238 64 R CA 1.034 57.215 56.100 0.136 0.000 0.937 64 R CB -3.010 27.349 30.300 0.098 0.000 1.340 64 R HN 0.139 nan 8.270 nan 0.000 0.552 65 S N -0.649 115.179 115.700 0.212 0.000 2.652 65 S HA 0.793 5.263 4.470 -0.000 0.000 0.267 65 S C -0.020 174.723 174.600 0.239 0.000 1.201 65 S CA -0.071 58.230 58.200 0.169 0.000 0.996 65 S CB 0.368 63.675 63.200 0.179 0.000 1.054 65 S HN 0.758 nan 8.310 nan 0.000 0.561 66 F N -1.683 118.351 119.950 0.140 0.000 2.807 66 F HA 0.677 5.204 4.527 -0.000 0.000 0.316 66 F C -0.680 175.211 175.800 0.151 0.000 1.162 66 F CA -0.793 57.176 58.000 -0.052 0.000 0.910 66 F CB 1.210 40.148 39.000 -0.103 0.000 1.314 66 F HN 0.574 nan 8.300 nan 0.000 0.454 67 T N 0.866 115.659 114.554 0.399 0.000 2.865 67 T HA 0.869 5.219 4.350 -0.000 0.000 0.294 67 T C -2.086 172.952 174.700 0.564 0.000 1.119 67 T CA -0.570 61.803 62.100 0.454 0.000 1.007 67 T CB 1.530 70.556 68.868 0.263 0.000 1.225 67 T HN 1.293 nan 8.240 nan 0.000 0.515 68 F N -0.033 120.041 119.950 0.207 0.000 2.672 68 F HA 0.728 5.255 4.527 0.000 0.000 0.311 68 F C -1.851 174.037 175.800 0.147 0.000 1.113 68 F CA -1.326 56.771 58.000 0.163 0.000 0.996 68 F CB 0.528 39.709 39.000 0.301 0.000 1.286 68 F HN 0.315 nan 8.300 nan 0.000 0.441 69 V N 1.929 121.916 119.914 0.122 0.000 2.370 69 V HA 0.494 4.614 4.120 -0.000 0.000 0.283 69 V C -0.194 175.985 176.094 0.142 0.000 1.023 69 V CA -0.505 61.817 62.300 0.037 0.000 0.857 69 V CB 1.584 33.405 31.823 -0.003 0.000 0.985 69 V HN 0.916 nan 8.190 nan 0.000 0.443 70 T N 6.335 120.971 114.554 0.136 0.000 2.727 70 T HA 0.345 4.695 4.350 -0.000 0.000 0.298 70 T C 0.217 174.982 174.700 0.108 0.000 0.942 70 T CA -0.314 61.905 62.100 0.199 0.000 0.997 70 T CB 0.404 69.388 68.868 0.194 0.000 0.917 70 T HN 0.576 nan 8.240 nan 0.000 0.487 71 K N 1.443 121.908 120.400 0.109 0.000 2.632 71 K HA 0.532 4.852 4.320 -0.000 0.000 0.267 71 K C 0.964 177.605 176.600 0.068 0.000 1.028 71 K CA -0.896 55.431 56.287 0.067 0.000 1.045 71 K CB 0.402 32.934 32.500 0.054 0.000 1.400 71 K HN 0.612 nan 8.250 nan 0.000 0.522 72 T N 0.044 114.628 114.554 0.049 0.000 2.899 72 T HA 0.282 4.632 4.350 -0.000 0.000 0.284 72 T C -2.326 172.405 174.700 0.051 0.000 1.004 72 T CA -1.772 60.355 62.100 0.044 0.000 1.043 72 T CB 0.973 69.859 68.868 0.030 0.000 1.013 72 T HN 0.271 nan 8.240 nan 0.000 0.518 73 P HA 0.250 nan 4.420 nan 0.000 0.269 73 P C -2.628 174.694 177.300 0.038 0.000 1.215 73 P CA -1.310 61.820 63.100 0.049 0.000 0.780 73 P CB -0.764 30.963 31.700 0.044 0.000 0.898 74 P HA -0.090 nan 4.420 nan 0.000 0.269 74 P C 0.815 178.128 177.300 0.023 0.000 1.205 74 P CA 0.492 63.609 63.100 0.028 0.000 0.780 74 P CB 0.097 31.813 31.700 0.026 0.000 0.858 75 A N 2.534 125.366 122.820 0.019 0.000 2.014 75 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 75 A C 2.064 179.657 177.584 0.014 0.000 1.163 75 A CA 1.793 53.840 52.037 0.016 0.000 0.652 75 A CB -1.438 17.570 19.000 0.014 0.000 0.808 75 A HN 0.548 nan 8.150 nan 0.000 0.449 76 A N 0.115 122.944 122.820 0.014 0.000 1.898 76 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 76 A C 2.318 179.910 177.584 0.013 0.000 1.181 76 A CA 2.028 54.072 52.037 0.012 0.000 0.620 76 A CB -1.178 17.829 19.000 0.012 0.000 0.819 76 A HN 1.091 nan 8.150 nan 0.000 0.442 77 V N -1.854 118.070 119.914 0.016 0.000 2.427 77 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 77 V C 2.255 178.358 176.094 0.016 0.000 1.051 77 V CA 1.837 64.148 62.300 0.017 0.000 1.048 77 V CB -1.012 30.824 31.823 0.022 0.000 0.666 77 V HN 0.431 nan 8.190 nan 0.000 0.456 78 L N -0.551 120.682 121.223 0.017 0.000 2.141 78 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 78 L C 2.671 179.548 176.870 0.012 0.000 1.094 78 L CA 1.433 56.282 54.840 0.015 0.000 0.763 78 L CB -0.424 41.644 42.059 0.015 0.000 0.908 78 L HN 0.320 nan 8.230 nan 0.000 0.437 79 L N -0.628 120.602 121.223 0.011 0.000 2.179 79 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 79 L C 2.552 179.427 176.870 0.008 0.000 1.096 79 L CA 1.012 55.858 54.840 0.009 0.000 0.779 79 L CB -0.321 41.743 42.059 0.009 0.000 0.922 79 L HN 0.211 nan 8.230 nan 0.000 0.443 80 K N 0.871 121.277 120.400 0.009 0.000 2.026 80 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 80 K C 2.134 178.739 176.600 0.008 0.000 1.048 80 K CA 1.752 58.044 56.287 0.009 0.000 0.929 80 K CB -0.061 32.445 32.500 0.009 0.000 0.713 80 K HN 0.367 nan 8.250 nan 0.000 0.439 81 K N 0.604 121.010 120.400 0.009 0.000 2.062 81 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 81 K C 2.173 178.778 176.600 0.007 0.000 1.051 81 K CA 1.280 57.572 56.287 0.009 0.000 0.941 81 K CB -0.249 32.257 32.500 0.010 0.000 0.719 81 K HN 0.010 nan 8.250 nan 0.000 0.440 82 A N 1.556 124.380 122.820 0.007 0.000 1.933 82 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 82 A C 2.441 180.029 177.584 0.006 0.000 1.175 82 A CA 1.670 53.711 52.037 0.006 0.000 0.628 82 A CB -0.806 18.198 19.000 0.007 0.000 0.814 82 A HN 0.498 nan 8.150 nan 0.000 0.444 83 A N -2.083 120.740 122.820 0.006 0.000 2.123 83 A HA 0.387 4.707 4.320 -0.000 0.000 0.214 83 A C 1.952 179.539 177.584 0.005 0.000 1.152 83 A CA 1.339 53.379 52.037 0.005 0.000 0.728 83 A CB -0.819 18.184 19.000 0.005 0.000 0.814 83 A HN 1.898 nan 8.150 nan 0.000 0.464 84 G N -0.511 108.292 108.800 0.005 0.000 2.143 84 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.249 84 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.249 84 G C 0.280 175.183 174.900 0.005 0.000 0.981 84 G CA 0.422 45.525 45.100 0.005 0.000 0.665 84 G HN 1.286 nan 8.290 nan 0.000 0.528 85 I N -3.513 117.060 120.570 0.005 0.000 2.918 85 I HA 0.741 4.911 4.170 -0.000 0.000 0.316 85 I C 1.152 177.273 176.117 0.006 0.000 1.001 85 I CA -1.215 60.088 61.300 0.005 0.000 1.142 85 I CB 1.098 39.101 38.000 0.005 0.000 1.356 85 I HN -0.105 nan 8.210 nan 0.000 0.524 86 K N 1.252 121.655 120.400 0.005 0.000 2.214 86 K HA 0.249 4.569 4.320 -0.000 0.000 0.201 86 K C 0.391 176.994 176.600 0.006 0.000 1.049 86 K CA 0.454 56.744 56.287 0.006 0.000 0.978 86 K CB 0.293 32.796 32.500 0.005 0.000 0.842 86 K HN 0.688 nan 8.250 nan 0.000 0.474 87 S N -0.637 115.066 115.700 0.005 0.000 2.745 87 S HA 0.502 4.972 4.470 -0.000 0.000 0.306 87 S C 0.153 174.756 174.600 0.004 0.000 1.137 87 S CA -0.871 57.331 58.200 0.005 0.000 0.900 87 S CB 1.685 64.887 63.200 0.004 0.000 1.176 87 S HN 0.321 nan 8.310 nan 0.000 0.520 88 G N 0.490 109.293 108.800 0.004 0.000 2.486 88 G HA2 0.285 4.245 3.960 -0.000 0.000 0.272 88 G HA3 0.285 4.245 3.960 -0.000 0.000 0.272 88 G C 1.014 175.916 174.900 0.003 0.000 1.426 88 G CA 0.335 45.438 45.100 0.004 0.000 1.058 88 G HN 0.590 nan 8.290 nan 0.000 0.531 89 S N -1.977 113.725 115.700 0.003 0.000 2.439 89 S HA 0.223 4.693 4.470 -0.000 0.000 0.224 89 S C 2.077 176.679 174.600 0.002 0.000 1.029 89 S CA 1.424 59.626 58.200 0.003 0.000 0.946 89 S CB -0.566 62.636 63.200 0.003 0.000 0.797 89 S HN 2.104 nan 8.310 nan 0.000 0.504 90 G N 1.736 110.537 108.800 0.002 0.000 2.417 90 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.233 90 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.233 90 G C 0.321 175.222 174.900 0.001 0.000 1.103 90 G CA 0.570 45.671 45.100 0.001 0.000 0.647 90 G HN 0.818 nan 8.290 nan 0.000 0.512 91 K N 0.249 120.650 120.400 0.001 0.000 3.146 91 K HA 0.552 4.872 4.320 -0.000 0.000 0.168 91 K C -3.034 173.567 176.600 0.002 0.000 1.075 91 K CA -1.794 54.494 56.287 0.001 0.000 0.843 91 K CB 2.024 34.524 32.500 0.001 0.000 1.002 91 K HN 0.180 nan 8.250 nan 0.000 0.597 92 P HA -0.130 nan 4.420 nan 0.000 0.265 92 P C -0.225 177.076 177.300 0.002 0.000 1.167 92 P CA 0.853 63.955 63.100 0.002 0.000 0.760 92 P CB 0.269 31.971 31.700 0.002 0.000 0.783 93 N N -0.270 118.431 118.700 0.002 0.000 2.624 93 N HA -0.320 4.420 4.740 -0.000 0.000 0.222 93 N C 1.063 176.574 175.510 0.002 0.000 0.908 93 N CA 1.860 54.912 53.050 0.002 0.000 1.919 93 N CB -1.026 37.462 38.487 0.002 0.000 0.893 93 N HN 0.484 nan 8.380 nan 0.000 0.549 94 K N 0.313 120.714 120.400 0.002 0.000 2.001 94 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 94 K C 0.293 176.894 176.600 0.001 0.000 1.048 94 K CA 1.391 57.679 56.287 0.001 0.000 0.932 94 K CB -0.088 32.413 32.500 0.001 0.000 0.715 94 K HN 0.226 nan 8.250 nan 0.000 0.437 95 D N 0.429 120.830 120.400 0.002 0.000 2.629 95 D HA 0.175 4.815 4.640 -0.000 0.000 0.250 95 D C -1.566 174.735 176.300 0.002 0.000 1.126 95 D CA -0.690 53.311 54.000 0.002 0.000 0.852 95 D CB 1.103 41.904 40.800 0.001 0.000 1.335 95 D HN -0.287 nan 8.370 nan 0.000 0.518 96 K N 2.613 123.014 120.400 0.002 0.000 2.276 96 K HA 0.276 4.596 4.320 -0.000 0.000 0.285 96 K C 0.751 177.352 176.600 0.002 0.000 1.062 96 K CA -0.459 55.830 56.287 0.002 0.000 0.918 96 K CB 1.596 34.098 32.500 0.002 0.000 1.055 96 K HN 0.218 nan 8.250 nan 0.000 0.477 97 V N 1.152 121.068 119.914 0.003 0.000 2.725 97 V HA 0.181 4.301 4.120 -0.000 0.000 0.247 97 V C 0.974 177.070 176.094 0.003 0.000 1.058 97 V CA 1.321 63.623 62.300 0.003 0.000 1.080 97 V CB 0.007 31.832 31.823 0.003 0.000 0.713 97 V HN 0.877 nan 8.190 nan 0.000 0.465 98 G N -0.037 108.765 108.800 0.003 0.000 0.000 98 G HA2 0.633 4.593 3.960 -0.000 0.000 0.000 98 G HA3 0.633 4.593 3.960 -0.000 0.000 0.000 98 G C -1.542 173.360 174.900 0.003 0.000 0.000 98 G CA -0.649 44.453 45.100 0.003 0.000 0.000 98 G HN 0.289 nan 8.290 nan 0.000 0.000 99 K N -1.333 119.069 120.400 0.003 0.000 2.512 99 K HA 0.812 5.132 4.320 -0.000 0.000 0.263 99 K C -1.632 174.970 176.600 0.004 0.000 0.966 99 K CA -0.991 55.298 56.287 0.003 0.000 0.851 99 K CB 2.570 35.071 32.500 0.003 0.000 1.395 99 K HN 0.325 nan 8.250 nan 0.000 0.440 100 I N 1.962 122.534 120.570 0.004 0.000 2.569 100 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 100 I C -0.076 176.043 176.117 0.004 0.000 1.088 100 I CA -0.544 60.758 61.300 0.004 0.000 1.047 100 I CB 1.948 39.950 38.000 0.005 0.000 1.237 100 I HN 0.966 nan 8.210 nan 0.000 0.421 101 S N 5.474 121.176 115.700 0.003 0.000 2.576 101 S HA 0.249 4.719 4.470 -0.000 0.000 0.276 101 S C 1.172 175.774 174.600 0.003 0.000 1.339 101 S CA -0.373 57.829 58.200 0.003 0.000 1.039 101 S CB 1.390 64.592 63.200 0.003 0.000 0.902 101 S HN 0.741 nan 8.310 nan 0.000 0.516 102 R N 1.463 121.965 120.500 0.003 0.000 2.159 102 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 102 R C 2.183 178.485 176.300 0.003 0.000 1.131 102 R CA 1.354 57.456 56.100 0.003 0.000 0.982 102 R CB -0.917 29.385 30.300 0.003 0.000 0.868 102 R HN 0.876 nan 8.270 nan 0.000 0.453 103 A N 0.649 123.471 122.820 0.003 0.000 1.877 103 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 103 A C 2.007 179.593 177.584 0.004 0.000 1.186 103 A CA 1.368 53.407 52.037 0.003 0.000 0.620 103 A CB -0.429 18.573 19.000 0.003 0.000 0.822 103 A HN 0.468 nan 8.150 nan 0.000 0.443 104 Q N -0.378 119.425 119.800 0.004 0.000 2.084 104 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 104 Q C 2.096 178.099 176.000 0.005 0.000 0.978 104 Q CA 1.341 57.147 55.803 0.004 0.000 0.844 104 Q CB -0.383 28.358 28.738 0.004 0.000 0.898 104 Q HN 0.685 nan 8.270 nan 0.000 0.426 105 L N 0.569 121.794 121.223 0.005 0.000 2.043 105 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 105 L C 2.688 179.562 176.870 0.005 0.000 1.075 105 L CA 1.553 56.396 54.840 0.005 0.000 0.752 105 L CB -0.540 41.522 42.059 0.005 0.000 0.891 105 L HN 0.361 nan 8.230 nan 0.000 0.432 106 Q N 0.258 120.061 119.800 0.005 0.000 2.050 106 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 106 Q C 2.059 178.061 176.000 0.005 0.000 0.980 106 Q CA 1.736 57.542 55.803 0.005 0.000 0.840 106 Q CB 0.058 28.799 28.738 0.004 0.000 0.898 106 Q HN 0.529 nan 8.270 nan 0.000 0.424 107 E N 0.413 120.615 120.200 0.005 0.000 2.049 107 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 107 E C 2.082 178.686 176.600 0.006 0.000 1.007 107 E CA 1.611 58.014 56.400 0.005 0.000 0.809 107 E CB -0.304 29.399 29.700 0.005 0.000 0.749 107 E HN 0.459 nan 8.360 nan 0.000 0.450 108 I N 1.257 121.831 120.570 0.007 0.000 2.264 108 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 108 I C 2.562 178.684 176.117 0.009 0.000 1.111 108 I CA 0.935 62.240 61.300 0.009 0.000 1.382 108 I CB -0.387 37.619 38.000 0.009 0.000 1.060 108 I HN 0.095 nan 8.210 nan 0.000 0.418 109 A N 0.339 123.164 122.820 0.008 0.000 1.969 109 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 109 A C 2.256 179.844 177.584 0.007 0.000 1.169 109 A CA 1.333 53.375 52.037 0.008 0.000 0.635 109 A CB -0.433 18.571 19.000 0.007 0.000 0.810 109 A HN 0.496 nan 8.150 nan 0.000 0.445 110 Q N -0.906 118.898 119.800 0.007 0.000 2.049 110 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 110 Q C 2.142 178.146 176.000 0.007 0.000 0.971 110 Q CA 1.786 57.592 55.803 0.006 0.000 0.833 110 Q CB -0.490 28.250 28.738 0.005 0.000 0.896 110 Q HN 0.616 nan 8.270 nan 0.000 0.434 111 T N 1.645 116.203 114.554 0.008 0.000 2.684 111 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 111 T C 1.509 176.216 174.700 0.011 0.000 1.036 111 T CA 1.349 63.455 62.100 0.009 0.000 1.148 111 T CB -0.107 68.767 68.868 0.011 0.000 0.863 111 T HN 0.205 nan 8.240 nan 0.000 0.436 112 K N 0.998 121.405 120.400 0.012 0.000 2.487 112 K HA 0.339 4.659 4.320 -0.000 0.000 0.192 112 K C 2.416 179.023 176.600 0.012 0.000 1.027 112 K CA 0.302 56.598 56.287 0.014 0.000 1.054 112 K CB -0.046 32.463 32.500 0.015 0.000 0.824 112 K HN 0.250 nan 8.250 nan 0.000 0.510 113 A N 1.900 124.726 122.820 0.010 0.000 1.958 113 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 113 A C 2.382 179.971 177.584 0.008 0.000 1.178 113 A CA 2.119 54.161 52.037 0.008 0.000 0.642 113 A CB -0.617 18.387 19.000 0.006 0.000 0.816 113 A HN 0.367 nan 8.150 nan 0.000 0.453 114 A N -0.326 122.499 122.820 0.009 0.000 1.902 114 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 114 A C 1.750 179.340 177.584 0.010 0.000 1.181 114 A CA 1.793 53.835 52.037 0.008 0.000 0.623 114 A CB -0.429 18.576 19.000 0.009 0.000 0.818 114 A HN 0.527 nan 8.150 nan 0.000 0.443 115 D N -0.840 119.567 120.400 0.013 0.000 2.333 115 D HA 0.098 4.738 4.640 -0.000 0.000 0.208 115 D C 0.683 176.991 176.300 0.013 0.000 0.984 115 D CA 0.311 54.320 54.000 0.014 0.000 0.873 115 D CB -0.061 40.750 40.800 0.019 0.000 0.935 115 D HN 0.453 nan 8.370 nan 0.000 0.521 116 M N 0.445 120.052 119.600 0.012 0.000 2.241 116 M HA 0.066 4.546 4.480 -0.000 0.000 0.335 116 M C 1.496 177.802 176.300 0.010 0.000 1.122 116 M CA 0.120 55.426 55.300 0.011 0.000 1.164 116 M CB 1.289 33.895 32.600 0.010 0.000 1.459 116 M HN -0.191 nan 8.290 nan 0.000 0.461 117 T N -2.014 112.546 114.554 0.010 0.000 3.060 117 T HA 0.157 4.507 4.350 -0.000 0.000 0.249 117 T C 0.959 175.663 174.700 0.008 0.000 1.079 117 T CA -0.095 62.010 62.100 0.009 0.000 1.013 117 T CB -0.431 68.443 68.868 0.010 0.000 0.975 117 T HN 0.846 nan 8.240 nan 0.000 0.518 118 G N 0.742 109.546 108.800 0.008 0.000 2.224 118 G HA2 0.361 4.321 3.960 -0.000 0.000 0.239 118 G HA3 0.361 4.321 3.960 -0.000 0.000 0.239 118 G C 1.080 175.984 174.900 0.006 0.000 1.240 118 G CA -0.062 45.042 45.100 0.007 0.000 0.896 118 G HN 0.484 nan 8.290 nan 0.000 0.496 119 A N 2.323 125.146 122.820 0.005 0.000 1.929 119 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 119 A C 1.066 178.653 177.584 0.004 0.000 1.176 119 A CA 1.161 53.200 52.037 0.005 0.000 0.628 119 A CB 0.108 19.110 19.000 0.004 0.000 0.816 119 A HN 0.616 nan 8.150 nan 0.000 0.444 120 D N -2.279 118.123 120.400 0.004 0.000 2.533 120 D HA 0.435 5.075 4.640 -0.000 0.000 0.247 120 D C 1.014 177.317 176.300 0.004 0.000 1.056 120 D CA -0.590 53.413 54.000 0.004 0.000 1.054 120 D CB 1.232 42.034 40.800 0.003 0.000 1.400 120 D HN 0.034 nan 8.370 nan 0.000 0.533 121 I N 0.444 121.016 120.570 0.004 0.000 2.226 121 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 121 I C 1.802 177.921 176.117 0.004 0.000 1.100 121 I CA 1.320 62.623 61.300 0.004 0.000 1.374 121 I CB -0.104 37.898 38.000 0.003 0.000 1.057 121 I HN 0.283 nan 8.210 nan 0.000 0.413 122 E N 1.406 121.608 120.200 0.004 0.000 2.085 122 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 122 E C 2.276 178.879 176.600 0.004 0.000 0.994 122 E CA 1.526 57.929 56.400 0.004 0.000 0.801 122 E CB -0.506 29.196 29.700 0.003 0.000 0.743 122 E HN 0.498 nan 8.360 nan 0.000 0.453 123 A N 1.728 124.550 122.820 0.004 0.000 1.841 123 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 123 A C 2.333 179.920 177.584 0.006 0.000 1.199 123 A CA 2.597 54.637 52.037 0.005 0.000 0.621 123 A CB -0.915 18.088 19.000 0.005 0.000 0.835 123 A HN 0.435 nan 8.150 nan 0.000 0.445 124 M N -1.366 118.238 119.600 0.006 0.000 2.144 124 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 124 M C 1.859 178.163 176.300 0.007 0.000 1.067 124 M CA 2.408 57.712 55.300 0.007 0.000 1.095 124 M CB -1.571 31.033 32.600 0.007 0.000 1.365 124 M HN 0.224 nan 8.290 nan 0.000 0.406 125 T N 1.144 115.702 114.554 0.006 0.000 2.708 125 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 125 T C 1.889 176.593 174.700 0.006 0.000 1.037 125 T CA 1.930 64.034 62.100 0.006 0.000 1.146 125 T CB -0.300 68.571 68.868 0.005 0.000 0.865 125 T HN 0.517 nan 8.240 nan 0.000 0.435 126 R N 1.155 121.658 120.500 0.005 0.000 2.105 126 R HA -0.029 4.311 4.340 -0.000 0.000 0.239 126 R C 2.856 179.159 176.300 0.006 0.000 1.135 126 R CA 1.503 57.606 56.100 0.005 0.000 0.967 126 R CB -0.428 29.874 30.300 0.005 0.000 0.861 126 R HN 0.250 nan 8.270 nan 0.000 0.442 127 S N 0.843 116.547 115.700 0.006 0.000 2.368 127 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 127 S C 1.940 176.545 174.600 0.008 0.000 1.029 127 S CA 0.849 59.054 58.200 0.007 0.000 0.988 127 S CB -0.076 63.128 63.200 0.008 0.000 0.838 127 S HN 0.157 nan 8.310 nan 0.000 0.462 128 I N 2.154 122.728 120.570 0.008 0.000 2.361 128 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 128 I C 2.252 178.373 176.117 0.007 0.000 1.133 128 I CA 1.239 62.544 61.300 0.008 0.000 1.413 128 I CB -1.428 36.577 38.000 0.008 0.000 1.073 128 I HN 0.405 nan 8.210 nan 0.000 0.424 129 E N 0.830 121.033 120.200 0.006 0.000 2.077 129 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 129 E C 2.332 178.935 176.600 0.006 0.000 0.989 129 E CA 1.219 57.622 56.400 0.006 0.000 0.800 129 E CB -0.387 29.316 29.700 0.005 0.000 0.746 129 E HN 0.569 nan 8.360 nan 0.000 0.452 130 G N 1.165 109.968 108.800 0.006 0.000 2.450 130 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.220 130 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.220 130 G C 1.799 176.702 174.900 0.006 0.000 1.130 130 G CA 1.572 46.676 45.100 0.006 0.000 0.760 130 G HN 0.416 nan 8.290 nan 0.000 0.557 131 T N -0.867 113.692 114.554 0.007 0.000 2.777 131 T HA 0.208 4.558 4.350 -0.000 0.000 0.266 131 T C 2.580 177.285 174.700 0.007 0.000 1.040 131 T CA 1.723 63.828 62.100 0.008 0.000 1.141 131 T CB -0.385 68.488 68.868 0.009 0.000 0.868 131 T HN 0.319 nan 8.240 nan 0.000 0.444 132 A N 2.132 124.956 122.820 0.006 0.000 1.877 132 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 132 A C 2.608 180.195 177.584 0.005 0.000 1.186 132 A CA 1.439 53.480 52.037 0.006 0.000 0.620 132 A CB -0.732 18.271 19.000 0.005 0.000 0.822 132 A HN 0.548 nan 8.150 nan 0.000 0.443 133 R N -0.139 120.364 120.500 0.005 0.000 2.127 133 R HA -0.081 4.259 4.340 -0.000 0.000 0.238 133 R C 2.147 178.449 176.300 0.004 0.000 1.134 133 R CA 1.534 57.637 56.100 0.004 0.000 0.975 133 R CB -0.283 30.019 30.300 0.004 0.000 0.865 133 R HN 0.499 nan 8.270 nan 0.000 0.447 134 S N 0.762 116.465 115.700 0.004 0.000 2.496 134 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 134 S C 1.640 176.242 174.600 0.004 0.000 0.996 134 S CA 0.705 58.908 58.200 0.004 0.000 0.927 134 S CB 0.229 63.431 63.200 0.005 0.000 0.774 134 S HN 0.407 nan 8.310 nan 0.000 0.524 135 M N -0.695 118.908 119.600 0.005 0.000 2.404 135 M HA 0.484 4.964 4.480 -0.000 0.000 0.271 135 M C 0.899 177.201 176.300 0.004 0.000 1.128 135 M CA 0.248 55.551 55.300 0.005 0.000 0.982 135 M CB 0.163 32.766 32.600 0.005 0.000 1.445 135 M HN 0.136 nan 8.290 nan 0.000 0.495 136 G N 2.444 111.246 108.800 0.004 0.000 2.176 136 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.252 136 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.252 136 G C -0.420 174.482 174.900 0.003 0.000 1.024 136 G CA 0.066 45.168 45.100 0.003 0.000 0.755 136 G HN 0.555 nan 8.290 nan 0.000 0.507 137 L N 0.711 121.936 121.223 0.004 0.000 2.295 137 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 137 L C 0.704 177.576 176.870 0.004 0.000 1.018 137 L CA -1.102 53.740 54.840 0.004 0.000 0.841 137 L CB 1.614 43.675 42.059 0.005 0.000 1.218 137 L HN -0.037 nan 8.230 nan 0.000 0.424 138 V N 3.486 123.402 119.914 0.003 0.000 3.003 138 V HA 0.265 4.385 4.120 -0.000 0.000 0.305 138 V C 0.251 176.347 176.094 0.003 0.000 1.078 138 V CA -0.589 61.713 62.300 0.003 0.000 1.083 138 V CB 1.903 33.728 31.823 0.003 0.000 1.039 138 V HN 0.527 nan 8.190 nan 0.000 0.481 139 V N 0.683 120.599 119.914 0.003 0.000 2.495 139 V HA 0.715 4.835 4.120 -0.000 0.000 0.298 139 V C -0.551 175.545 176.094 0.003 0.000 1.031 139 V CA -0.803 61.499 62.300 0.003 0.000 0.871 139 V CB 1.610 33.435 31.823 0.004 0.000 0.988 139 V HN 0.840 nan 8.190 nan 0.000 0.432 140 E N 3.257 123.459 120.200 0.003 0.000 2.081 140 E HA 0.422 4.772 4.350 -0.000 0.000 0.281 140 E C -0.590 176.012 176.600 0.002 0.000 0.986 140 E CA -0.154 56.247 56.400 0.003 0.000 0.796 140 E CB 0.895 30.596 29.700 0.002 0.000 1.085 140 E HN 0.864 nan 8.360 nan 0.000 0.398 141 D N 0.000 120.401 120.400 0.002 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.001 54.000 0.002 0.000 0.868 141 D CB 0.000 40.801 40.800 0.002 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683