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 2h1b_1_A DATA FIRST_RESID 38 DATA SEQUENCE EGSDAPNFVL EDTNGKRIEL SDLKGKGVFL NFWGTWCEPC KKQFPYMANQ DATA SEQUENCE YKHFKSQGVE IVAVNVGESK IAVHNFMKSY GVNFPVVLDT DRQVLDAYDV DATA SEQUENCE SPLPTTFLIN PEGKVVKVVT GTMTESMIHD YMNLIKPG 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 38 E HA 0.000 nan 4.350 nan 0.000 0.291 38 E C 0.000 176.613 176.600 0.021 0.000 1.382 38 E CA 0.000 56.414 56.400 0.023 0.000 0.976 38 E CB 0.000 29.718 29.700 0.030 0.000 0.812 39 G N 1.086 109.902 108.800 0.027 0.000 2.179 39 G HA2 -0.296 3.670 3.960 0.011 0.000 0.260 39 G HA3 -0.296 3.670 3.960 0.011 0.000 0.260 39 G C 0.402 175.314 174.900 0.020 0.000 0.977 39 G CA 0.403 45.517 45.100 0.023 0.000 0.641 39 G HN 0.250 nan 8.290 nan 0.000 0.533 40 S N 0.933 116.646 115.700 0.022 0.000 2.584 40 S HA 0.378 4.855 4.470 0.011 0.000 0.270 40 S C 0.192 174.795 174.600 0.005 0.000 1.346 40 S CA -0.297 57.908 58.200 0.008 0.000 1.018 40 S CB 0.679 63.882 63.200 0.005 0.000 0.899 40 S HN 0.326 nan 8.310 nan 0.000 0.542 41 D N 1.996 122.388 120.400 -0.014 0.000 2.371 41 D HA 0.317 4.964 4.640 0.011 0.000 0.256 41 D C 0.115 176.388 176.300 -0.044 0.000 1.193 41 D CA 0.073 54.062 54.000 -0.020 0.000 0.881 41 D CB 0.653 41.436 40.800 -0.028 0.000 1.143 41 D HN 0.586 nan 8.370 nan 0.000 0.473 42 A N 4.551 127.365 122.820 -0.010 0.000 2.524 42 A HA 0.288 4.615 4.320 0.011 0.000 0.250 42 A C -1.985 175.558 177.584 -0.069 0.000 1.078 42 A CA -0.939 51.090 52.037 -0.014 0.000 0.761 42 A CB -0.237 18.848 19.000 0.141 0.000 1.012 42 A HN 0.310 nan 8.150 nan 0.000 0.500 43 P HA 0.023 nan 4.420 nan 0.000 0.264 43 P C -0.065 177.290 177.300 0.093 0.000 1.193 43 P CA -0.025 62.971 63.100 -0.172 0.000 0.763 43 P CB 0.377 31.823 31.700 -0.424 0.000 0.810 44 N N 2.597 121.326 118.700 0.049 0.000 2.482 44 N HA 0.405 5.151 4.740 0.011 0.000 0.260 44 N C -0.814 174.791 175.510 0.158 0.000 1.236 44 N CA 0.113 53.176 53.050 0.020 0.000 0.938 44 N CB -0.056 38.413 38.487 -0.031 0.000 1.128 44 N HN 0.299 nan 8.380 nan 0.000 0.448 45 F N -0.882 119.116 119.950 0.080 0.000 2.713 45 F HA 0.638 5.172 4.527 0.011 0.000 0.311 45 F C -1.828 174.000 175.800 0.048 0.000 1.141 45 F CA -1.149 56.897 58.000 0.076 0.000 0.939 45 F CB 0.612 39.685 39.000 0.122 0.000 1.325 45 F HN 0.073 nan 8.300 nan 0.000 0.453 46 V N 3.236 123.355 119.914 0.343 0.000 2.525 46 V HA 0.681 4.807 4.120 0.011 0.000 0.299 46 V C -0.598 175.672 176.094 0.294 0.000 1.034 46 V CA -0.519 61.915 62.300 0.223 0.000 0.863 46 V CB 1.460 33.345 31.823 0.103 0.000 0.999 46 V HN 0.822 nan 8.190 nan 0.000 0.423 47 L N 2.930 124.331 121.223 0.298 0.000 2.359 47 L HA 0.696 5.042 4.340 0.011 0.000 0.256 47 L C -0.735 176.210 176.870 0.125 0.000 1.026 47 L CA -0.929 54.020 54.840 0.182 0.000 0.828 47 L CB 2.888 45.031 42.059 0.140 0.000 1.406 47 L HN 0.482 nan 8.230 nan 0.000 0.413 48 E N 0.665 120.913 120.200 0.081 0.000 2.242 48 E HA 0.229 4.585 4.350 0.011 0.000 0.275 48 E C -0.978 175.657 176.600 0.059 0.000 1.002 48 E CA -0.555 55.882 56.400 0.062 0.000 0.841 48 E CB 1.150 30.876 29.700 0.043 0.000 1.109 48 E HN 0.448 nan 8.360 nan 0.000 0.394 49 D N 0.476 120.908 120.400 0.053 0.000 2.433 49 D HA -0.032 4.614 4.640 0.011 0.000 0.255 49 D C 0.843 177.159 176.300 0.026 0.000 1.226 49 D CA -0.090 53.939 54.000 0.047 0.000 1.015 49 D CB 0.476 41.301 40.800 0.042 0.000 1.091 49 D HN 0.457 nan 8.370 nan 0.000 0.527 50 T N -2.174 112.386 114.554 0.011 0.000 3.007 50 T HA -0.108 4.249 4.350 0.011 0.000 0.270 50 T C 0.885 175.558 174.700 -0.044 0.000 1.107 50 T CA 1.086 63.174 62.100 -0.019 0.000 1.118 50 T CB -0.662 68.169 68.868 -0.061 0.000 0.889 50 T HN 0.523 nan 8.240 nan 0.000 0.506 51 N N 0.497 119.177 118.700 -0.033 0.000 2.203 51 N HA 0.443 5.189 4.740 0.011 0.000 0.207 51 N C 1.139 176.648 175.510 -0.003 0.000 1.130 51 N CA 0.179 53.213 53.050 -0.026 0.000 0.861 51 N CB 0.678 39.148 38.487 -0.029 0.000 1.005 51 N HN 0.499 nan 8.380 nan 0.000 0.507 52 G N 1.264 110.068 108.800 0.007 0.000 2.159 52 G HA2 -0.301 3.666 3.960 0.011 0.000 0.227 52 G HA3 -0.301 3.666 3.960 0.011 0.000 0.227 52 G C 0.012 174.925 174.900 0.021 0.000 0.986 52 G CA -0.416 44.694 45.100 0.016 0.000 0.651 52 G HN 0.330 nan 8.290 nan 0.000 0.523 53 K N 0.978 121.391 120.400 0.022 0.000 2.383 53 K HA 0.336 4.663 4.320 0.011 0.000 0.286 53 K C 0.804 177.426 176.600 0.036 0.000 1.051 53 K CA -0.620 55.682 56.287 0.026 0.000 0.974 53 K CB 0.257 32.773 32.500 0.027 0.000 0.968 53 K HN 0.299 nan 8.250 nan 0.000 0.475 54 R N 5.461 125.980 120.500 0.033 0.000 2.370 54 R HA 0.136 4.483 4.340 0.011 0.000 0.309 54 R C -0.713 175.609 176.300 0.036 0.000 1.059 54 R CA 0.012 56.134 56.100 0.038 0.000 0.981 54 R CB 0.239 30.556 30.300 0.028 0.000 0.972 54 R HN 0.598 nan 8.270 nan 0.000 0.437 55 I N 4.084 124.685 120.570 0.051 0.000 2.410 55 I HA 0.189 4.365 4.170 0.011 0.000 0.286 55 I C -0.420 175.691 176.117 -0.009 0.000 1.009 55 I CA -0.494 60.826 61.300 0.034 0.000 1.111 55 I CB 1.889 39.932 38.000 0.071 0.000 1.262 55 I HN 0.615 nan 8.210 nan 0.000 0.443 56 E N 5.509 125.664 120.200 -0.076 0.000 2.145 56 E HA 0.178 4.535 4.350 0.011 0.000 0.270 56 E C 0.472 176.904 176.600 -0.280 0.000 0.906 56 E CA -0.650 55.648 56.400 -0.170 0.000 0.761 56 E CB 1.726 31.371 29.700 -0.091 0.000 1.116 56 E HN 0.580 nan 8.360 nan 0.000 0.408 57 L N 4.373 125.253 121.223 -0.572 0.000 2.043 57 L HA -0.236 4.111 4.340 0.011 0.000 0.212 57 L C 2.082 178.808 176.870 -0.240 0.000 1.075 57 L CA 2.790 57.308 54.840 -0.536 0.000 0.752 57 L CB -0.693 40.868 42.059 -0.830 0.000 0.891 57 L HN 0.740 nan 8.230 nan 0.000 0.432 58 S N -1.785 113.803 115.700 -0.187 0.000 2.419 58 S HA -0.186 4.290 4.470 0.011 0.000 0.235 58 S C 1.636 176.194 174.600 -0.070 0.000 1.019 58 S CA 1.144 59.285 58.200 -0.099 0.000 0.982 58 S CB -0.813 62.343 63.200 -0.074 0.000 0.789 58 S HN 0.533 nan 8.310 nan 0.000 0.490 59 D N 1.665 122.019 120.400 -0.077 0.000 2.310 59 D HA 0.070 4.716 4.640 0.011 0.000 0.212 59 D C 1.467 177.746 176.300 -0.035 0.000 0.965 59 D CA 0.609 54.581 54.000 -0.047 0.000 0.879 59 D CB -0.233 40.542 40.800 -0.041 0.000 0.921 59 D HN 0.454 nan 8.370 nan 0.000 0.510 60 L N 0.163 121.359 121.223 -0.045 0.000 2.591 60 L HA 0.064 4.410 4.340 0.011 0.000 0.228 60 L C 0.881 177.746 176.870 -0.008 0.000 1.133 60 L CA 0.027 54.855 54.840 -0.020 0.000 0.880 60 L CB -0.030 42.018 42.059 -0.018 0.000 1.033 60 L HN -0.238 nan 8.230 nan 0.000 0.450 61 K N 0.575 120.966 120.400 -0.015 0.000 2.518 61 K HA 0.105 4.431 4.320 0.011 0.000 0.276 61 K C 1.220 177.822 176.600 0.003 0.000 0.974 61 K CA 0.932 57.217 56.287 -0.004 0.000 0.986 61 K CB 0.288 32.784 32.500 -0.008 0.000 0.901 61 K HN 0.247 nan 8.250 nan 0.000 0.497 62 G N 1.819 110.625 108.800 0.010 0.000 2.234 62 G HA2 -0.261 3.705 3.960 0.011 0.000 0.235 62 G HA3 -0.261 3.705 3.960 0.011 0.000 0.235 62 G C -0.203 174.709 174.900 0.019 0.000 0.997 62 G CA 0.079 45.187 45.100 0.012 0.000 0.623 62 G HN 0.519 nan 8.290 nan 0.000 0.514 63 K N 0.221 120.636 120.400 0.025 0.000 2.385 63 K HA 0.592 4.919 4.320 0.011 0.000 0.248 63 K C 0.518 177.145 176.600 0.044 0.000 0.955 63 K CA -0.432 55.877 56.287 0.037 0.000 0.816 63 K CB 2.020 34.546 32.500 0.043 0.000 1.250 63 K HN 0.334 nan 8.250 nan 0.000 0.434 64 G N 0.479 109.312 108.800 0.054 0.000 2.491 64 G HA2 0.345 4.311 3.960 0.011 0.000 0.242 64 G HA3 0.345 4.311 3.960 0.011 0.000 0.242 64 G C -0.626 174.320 174.900 0.077 0.000 1.266 64 G CA -0.319 44.817 45.100 0.060 0.000 0.844 64 G HN 0.241 nan 8.290 nan 0.000 0.571 65 V N 2.452 122.417 119.914 0.085 0.000 2.443 65 V HA 0.275 4.401 4.120 0.011 0.000 0.293 65 V C -0.796 175.378 176.094 0.133 0.000 1.021 65 V CA -0.728 61.633 62.300 0.102 0.000 0.848 65 V CB 1.482 33.349 31.823 0.074 0.000 0.998 65 V HN 0.670 nan 8.190 nan 0.000 0.424 66 F N 6.387 126.315 119.950 -0.036 0.000 2.377 66 F HA 0.533 5.066 4.527 0.009 0.000 0.360 66 F C -0.183 175.579 175.800 -0.063 0.000 1.147 66 F CA -0.519 57.444 58.000 -0.063 0.000 1.170 66 F CB 0.766 39.688 39.000 -0.130 0.000 1.339 66 F HN 0.434 nan 8.300 nan 0.000 0.552 67 L N 7.679 128.847 121.223 -0.091 0.000 2.270 67 L HA 0.298 4.645 4.340 0.011 0.000 0.286 67 L C -0.556 176.238 176.870 -0.127 0.000 1.059 67 L CA 0.058 54.852 54.840 -0.077 0.000 0.839 67 L CB 0.154 42.204 42.059 -0.015 0.000 1.221 67 L HN 0.621 nan 8.230 nan 0.000 0.431 68 N N 4.674 123.291 118.700 -0.137 0.000 2.476 68 N HA 0.246 4.992 4.740 0.011 0.000 0.257 68 N C -1.278 174.269 175.510 0.061 0.000 0.970 68 N CA -0.538 52.503 53.050 -0.015 0.000 0.938 68 N CB 0.573 39.107 38.487 0.079 0.000 1.144 68 N HN 0.305 nan 8.380 nan 0.000 0.500 69 F N 4.455 124.485 119.950 0.133 0.000 2.410 69 F HA 0.431 4.963 4.527 0.008 0.000 0.348 69 F C 0.352 176.251 175.800 0.165 0.000 1.106 69 F CA -0.276 57.794 58.000 0.116 0.000 1.163 69 F CB 0.584 39.611 39.000 0.045 0.000 1.129 69 F HN 0.374 nan 8.300 nan 0.000 0.516 70 W N 2.191 123.505 121.300 0.023 0.000 3.074 70 W HA 0.795 5.461 4.660 0.010 0.000 0.332 70 W C -1.321 174.996 176.519 -0.336 0.000 1.253 70 W CA -1.749 55.484 57.345 -0.185 0.000 1.180 70 W CB 1.359 30.741 29.460 -0.128 0.000 1.445 70 W HN 0.765 nan 8.180 nan 0.000 0.573 71 G N -0.039 108.332 108.800 -0.714 0.000 2.612 71 G HA2 0.428 4.394 3.960 0.011 0.000 0.298 71 G HA3 0.428 4.394 3.960 0.011 0.000 0.298 71 G C 0.484 174.783 174.900 -1.002 0.000 1.336 71 G CA -0.057 44.390 45.100 -1.089 0.000 0.953 71 G HN 0.782 nan 8.290 nan 0.000 0.482 72 T N -1.925 112.149 114.554 -0.801 0.000 2.929 72 T HA -0.137 4.220 4.350 0.011 0.000 0.271 72 T C 1.573 176.125 174.700 -0.248 0.000 1.085 72 T CA 1.845 63.551 62.100 -0.657 0.000 1.125 72 T CB -0.305 68.469 68.868 -0.157 0.000 0.874 72 T HN 0.756 nan 8.240 nan 0.000 0.494 73 W N -0.083 121.147 121.300 -0.117 0.000 3.256 73 W HA 0.441 5.108 4.660 0.011 0.000 0.269 73 W C 0.299 176.804 176.519 -0.023 0.000 1.310 73 W CA -1.284 56.044 57.345 -0.029 0.000 1.673 73 W CB -1.074 28.362 29.460 -0.040 0.000 1.115 73 W HN 0.201 nan 8.180 nan 0.000 0.686 74 C N 4.332 123.287 119.300 -0.576 0.000 2.289 74 C HA 0.161 4.628 4.460 0.011 0.000 0.340 74 C C 2.046 176.913 174.990 -0.205 0.000 1.152 74 C CA -0.214 58.486 59.018 -0.529 0.000 1.650 74 C CB -0.363 26.805 27.740 -0.953 0.000 2.203 74 C HN 0.356 nan 8.230 nan 0.000 0.511 75 E N 5.043 125.221 120.200 -0.036 0.000 2.086 75 E HA -0.157 4.199 4.350 0.011 0.000 0.200 75 E C -0.850 175.706 176.600 -0.072 0.000 1.012 75 E CA 2.366 58.755 56.400 -0.017 0.000 0.812 75 E CB -0.569 29.150 29.700 0.032 0.000 0.743 75 E HN 0.627 nan 8.360 nan 0.000 0.453 76 P HA -0.145 nan 4.420 nan 0.000 0.217 76 P C 1.055 178.285 177.300 -0.116 0.000 1.148 76 P CA 1.364 64.428 63.100 -0.060 0.000 0.828 76 P CB -0.088 31.600 31.700 -0.020 0.000 0.783 77 C N -0.545 118.645 119.300 -0.183 0.000 2.419 77 C HA -0.091 4.375 4.460 0.011 0.000 0.281 77 C C 2.377 177.146 174.990 -0.369 0.000 1.336 77 C CA 0.645 59.478 59.018 -0.310 0.000 1.770 77 C CB -1.463 25.958 27.740 -0.531 0.000 1.929 77 C HN 0.316 nan 8.230 nan 0.000 0.509 78 K N 0.804 120.974 120.400 -0.383 0.000 2.147 78 K HA -0.131 4.196 4.320 0.011 0.000 0.205 78 K C 1.999 178.238 176.600 -0.601 0.000 1.049 78 K CA 1.215 56.981 56.287 -0.868 0.000 0.936 78 K CB -0.061 32.048 32.500 -0.652 0.000 0.722 78 K HN 0.540 nan 8.250 nan 0.000 0.446 79 K N 0.239 120.418 120.400 -0.369 0.000 2.276 79 K HA 0.016 4.343 4.320 0.011 0.000 0.198 79 K C 2.046 178.231 176.600 -0.691 0.000 1.052 79 K CA 0.366 56.382 56.287 -0.451 0.000 0.984 79 K CB 0.326 32.659 32.500 -0.279 0.000 0.836 79 K HN 0.094 nan 8.250 nan 0.000 0.490 80 Q N -0.161 119.465 119.800 -0.290 0.000 2.119 80 Q HA -0.090 4.256 4.340 0.011 0.000 0.201 80 Q C 1.642 177.703 176.000 0.103 0.000 0.972 80 Q CA 1.169 56.942 55.803 -0.050 0.000 0.847 80 Q CB -0.002 28.821 28.738 0.142 0.000 0.903 80 Q HN 0.152 nan 8.270 nan 0.000 0.433 81 F N 0.683 120.545 119.950 -0.147 0.000 2.069 81 F HA -0.114 4.419 4.527 0.011 0.000 0.298 81 F C -0.648 175.203 175.800 0.086 0.000 1.113 81 F CA 0.657 58.676 58.000 0.032 0.000 1.214 81 F CB -1.755 37.285 39.000 0.067 0.000 0.978 81 F HN 0.093 nan 8.300 nan 0.000 0.474 82 P HA -0.160 nan 4.420 nan 0.000 0.218 82 P C 1.429 178.827 177.300 0.163 0.000 1.149 82 P CA 1.444 64.608 63.100 0.106 0.000 0.817 82 P CB -0.256 31.469 31.700 0.041 0.000 0.785 83 Y N -0.953 119.409 120.300 0.103 0.000 2.145 83 Y HA -0.104 4.453 4.550 0.010 0.000 0.286 83 Y C 2.465 178.372 175.900 0.013 0.000 1.145 83 Y CA 0.625 58.758 58.100 0.057 0.000 1.148 83 Y CB -1.777 36.709 38.460 0.043 0.000 0.981 83 Y HN -0.072 nan 8.280 nan 0.000 0.507 84 M N -0.391 119.265 119.600 0.093 0.000 2.080 84 M HA -0.202 4.284 4.480 0.011 0.000 0.260 84 M C 2.508 178.788 176.300 -0.034 0.000 1.068 84 M CA 1.878 57.056 55.300 -0.203 0.000 1.109 84 M CB -0.544 31.675 32.600 -0.634 0.000 1.342 84 M HN 0.260 nan 8.290 nan 0.000 0.405 85 A N 0.378 123.329 122.820 0.218 0.000 1.908 85 A HA -0.223 4.104 4.320 0.011 0.000 0.218 85 A C 1.877 179.610 177.584 0.248 0.000 1.181 85 A CA 2.368 54.597 52.037 0.320 0.000 0.627 85 A CB -1.018 18.121 19.000 0.232 0.000 0.818 85 A HN 0.539 nan 8.150 nan 0.000 0.445 86 N N -0.723 118.098 118.700 0.201 0.000 2.106 86 N HA -0.156 4.591 4.740 0.011 0.000 0.188 86 N C 1.927 177.553 175.510 0.194 0.000 1.029 86 N CA 1.639 54.794 53.050 0.175 0.000 0.848 86 N CB -0.212 38.371 38.487 0.160 0.000 1.007 86 N HN 0.392 nan 8.380 nan 0.000 0.423 87 Q N -0.654 119.274 119.800 0.214 0.000 2.084 87 Q HA -0.173 4.174 4.340 0.011 0.000 0.202 87 Q C 1.683 177.915 176.000 0.387 0.000 0.978 87 Q CA 1.111 57.099 55.803 0.309 0.000 0.844 87 Q CB -0.719 28.171 28.738 0.254 0.000 0.898 87 Q HN 0.566 nan 8.270 nan 0.000 0.426 88 Y N 2.006 122.382 120.300 0.127 0.000 2.256 88 Y HA -0.220 4.336 4.550 0.009 0.000 0.288 88 Y C 1.945 177.911 175.900 0.110 0.000 1.155 88 Y CA 1.417 59.583 58.100 0.110 0.000 1.203 88 Y CB -0.011 38.500 38.460 0.085 0.000 0.980 88 Y HN 0.049 nan 8.280 nan 0.000 0.530 89 K N -1.416 119.076 120.400 0.153 0.000 2.113 89 K HA -0.287 4.039 4.320 0.011 0.000 0.208 89 K C 1.908 178.500 176.600 -0.014 0.000 1.047 89 K CA 1.853 58.160 56.287 0.033 0.000 0.928 89 K CB -0.363 32.182 32.500 0.075 0.000 0.716 89 K HN 0.466 nan 8.250 nan 0.000 0.446 90 H N -0.616 118.412 119.070 -0.069 0.000 2.370 90 H HA 0.034 4.596 4.556 0.010 0.000 0.304 90 H C 1.506 176.665 175.328 -0.281 0.000 1.055 90 H CA 1.266 57.192 56.048 -0.204 0.000 1.373 90 H CB -0.011 29.574 29.762 -0.294 0.000 1.423 90 H HN 0.040 nan 8.280 nan 0.000 0.533 91 F N 0.914 120.726 119.950 -0.230 0.000 2.367 91 F HA 0.103 4.636 4.527 0.010 0.000 0.298 91 F C 2.502 178.127 175.800 -0.292 0.000 1.094 91 F CA 0.782 58.610 58.000 -0.287 0.000 1.409 91 F CB -0.109 38.842 39.000 -0.082 0.000 1.064 91 F HN 0.139 nan 8.300 nan 0.000 0.528 92 K N 0.539 120.767 120.400 -0.287 0.000 2.074 92 K HA -0.206 4.120 4.320 0.011 0.000 0.209 92 K C 2.095 178.558 176.600 -0.228 0.000 1.048 92 K CA 1.888 57.920 56.287 -0.425 0.000 0.926 92 K CB -0.259 31.705 32.500 -0.893 0.000 0.713 92 K HN 0.313 nan 8.250 nan 0.000 0.444 93 S N -0.116 115.438 115.700 -0.244 0.000 2.562 93 S HA 0.015 4.491 4.470 0.011 0.000 0.221 93 S C 1.181 175.681 174.600 -0.166 0.000 0.975 93 S CA 0.143 58.235 58.200 -0.180 0.000 0.918 93 S CB 0.284 63.381 63.200 -0.171 0.000 0.772 93 S HN 0.272 nan 8.310 nan 0.000 0.531 94 Q N 0.914 120.596 119.800 -0.197 0.000 2.246 94 Q HA 0.292 4.639 4.340 0.011 0.000 0.202 94 Q C 1.110 177.107 176.000 -0.006 0.000 0.883 94 Q CA 0.482 56.209 55.803 -0.127 0.000 0.952 94 Q CB 0.100 28.704 28.738 -0.225 0.000 1.078 94 Q HN 0.758 nan 8.270 nan 0.000 0.493 95 G N 0.545 109.341 108.800 -0.006 0.000 2.198 95 G HA2 -0.228 3.739 3.960 0.011 0.000 0.257 95 G HA3 -0.228 3.739 3.960 0.011 0.000 0.257 95 G C -0.129 174.811 174.900 0.067 0.000 1.042 95 G CA 0.232 45.348 45.100 0.027 0.000 0.791 95 G HN 0.205 nan 8.290 nan 0.000 0.502 96 V N 0.076 120.051 119.914 0.102 0.000 2.409 96 V HA 0.645 4.772 4.120 0.011 0.000 0.291 96 V C 0.178 176.374 176.094 0.170 0.000 1.020 96 V CA -0.826 61.541 62.300 0.112 0.000 0.848 96 V CB 1.790 33.650 31.823 0.062 0.000 0.990 96 V HN 0.429 nan 8.190 nan 0.000 0.430 97 E N 4.117 124.417 120.200 0.167 0.000 2.248 97 E HA 0.615 4.971 4.350 0.011 0.000 0.272 97 E C -1.019 175.672 176.600 0.151 0.000 1.008 97 E CA -0.400 56.138 56.400 0.230 0.000 0.856 97 E CB 1.484 31.275 29.700 0.151 0.000 1.120 97 E HN 0.578 nan 8.360 nan 0.000 0.397 98 I N 3.197 123.790 120.570 0.038 0.000 2.377 98 I HA 0.327 4.503 4.170 0.011 0.000 0.293 98 I C -0.875 175.215 176.117 -0.045 0.000 0.987 98 I CA -1.099 60.136 61.300 -0.110 0.000 1.185 98 I CB 1.772 39.452 38.000 -0.534 0.000 1.341 98 I HN 0.217 nan 8.210 nan 0.000 0.455 99 V N 5.888 125.809 119.914 0.012 0.000 2.349 99 V HA 0.466 4.593 4.120 0.011 0.000 0.284 99 V C 0.215 176.312 176.094 0.005 0.000 1.014 99 V CA -0.605 61.719 62.300 0.040 0.000 0.826 99 V CB 1.455 33.339 31.823 0.102 0.000 1.009 99 V HN 0.816 nan 8.190 nan 0.000 0.431 100 A N 5.345 128.208 122.820 0.073 0.000 2.366 100 A HA 0.643 4.969 4.320 0.011 0.000 0.322 100 A C -0.190 177.611 177.584 0.361 0.000 1.397 100 A CA -0.348 51.794 52.037 0.175 0.000 0.984 100 A CB 0.370 19.435 19.000 0.108 0.000 1.149 100 A HN 0.663 nan 8.150 nan 0.000 0.540 101 V N 5.003 124.962 119.914 0.075 0.000 2.387 101 V HA 0.057 4.184 4.120 0.011 0.000 0.260 101 V C 0.780 176.772 176.094 -0.170 0.000 1.054 101 V CA -0.620 61.569 62.300 -0.186 0.000 0.967 101 V CB 0.273 31.585 31.823 -0.852 0.000 1.036 101 V HN 0.919 nan 8.190 nan 0.000 0.481 102 N N 4.317 122.860 118.700 -0.260 0.000 2.497 102 N HA 0.125 4.872 4.740 0.011 0.000 0.271 102 N C -0.571 174.672 175.510 -0.444 0.000 1.142 102 N CA -0.365 52.178 53.050 -0.845 0.000 0.965 102 N CB 1.783 39.813 38.487 -0.761 0.000 1.077 102 N HN 0.392 nan 8.380 nan 0.000 0.462 103 V N 3.600 123.260 119.914 -0.424 0.000 2.299 103 V HA 0.306 4.433 4.120 0.011 0.000 0.255 103 V C 1.405 177.434 176.094 -0.109 0.000 1.100 103 V CA 0.234 62.447 62.300 -0.145 0.000 0.938 103 V CB -0.029 31.786 31.823 -0.013 0.000 1.139 103 V HN 1.013 nan 8.190 nan 0.000 0.490 104 G N 3.808 112.551 108.800 -0.096 0.000 2.179 104 G HA2 -0.223 3.743 3.960 0.011 0.000 0.260 104 G HA3 -0.223 3.743 3.960 0.011 0.000 0.260 104 G C 0.083 174.951 174.900 -0.054 0.000 0.977 104 G CA 0.236 45.303 45.100 -0.054 0.000 0.641 104 G HN 0.612 nan 8.290 nan 0.000 0.533 105 E N 0.755 120.898 120.200 -0.095 0.000 2.283 105 E HA 0.530 4.887 4.350 0.011 0.000 0.267 105 E C 0.875 177.453 176.600 -0.036 0.000 1.045 105 E CA -0.003 56.357 56.400 -0.066 0.000 0.884 105 E CB 1.005 30.640 29.700 -0.109 0.000 1.106 105 E HN 0.478 nan 8.360 nan 0.000 0.408 106 S N 0.807 116.507 115.700 0.000 0.000 2.585 106 S HA 0.076 4.553 4.470 0.011 0.000 0.273 106 S C 0.867 175.495 174.600 0.047 0.000 1.339 106 S CA -0.488 57.726 58.200 0.023 0.000 1.028 106 S CB 1.166 64.386 63.200 0.034 0.000 0.906 106 S HN 0.478 nan 8.310 nan 0.000 0.528 107 K N 0.721 121.155 120.400 0.057 0.000 2.103 107 K HA -0.096 4.231 4.320 0.011 0.000 0.207 107 K C 1.844 178.527 176.600 0.139 0.000 1.048 107 K CA 1.585 57.925 56.287 0.088 0.000 0.930 107 K CB -0.426 32.117 32.500 0.072 0.000 0.716 107 K HN 0.715 nan 8.250 nan 0.000 0.444 108 I N 0.593 121.233 120.570 0.117 0.000 2.252 108 I HA -0.274 3.903 4.170 0.011 0.000 0.245 108 I C 2.183 178.388 176.117 0.146 0.000 1.102 108 I CA 1.134 62.512 61.300 0.129 0.000 1.385 108 I CB -0.069 37.981 38.000 0.084 0.000 1.064 108 I HN 0.107 nan 8.210 nan 0.000 0.414 109 A N -0.223 122.676 122.820 0.130 0.000 1.898 109 A HA -0.134 4.193 4.320 0.011 0.000 0.216 109 A C 2.287 180.015 177.584 0.239 0.000 1.181 109 A CA 1.759 53.889 52.037 0.155 0.000 0.620 109 A CB -0.915 18.151 19.000 0.110 0.000 0.819 109 A HN 0.334 nan 8.150 nan 0.000 0.442 110 V N -0.714 119.336 119.914 0.226 0.000 2.307 110 V HA -0.267 3.859 4.120 0.011 0.000 0.245 110 V C 2.395 178.757 176.094 0.447 0.000 1.045 110 V CA 2.201 64.707 62.300 0.343 0.000 1.024 110 V CB -0.985 30.979 31.823 0.235 0.000 0.651 110 V HN 0.820 nan 8.190 nan 0.000 0.449 111 H N -0.114 119.082 119.070 0.210 0.000 2.352 111 H HA -0.226 4.336 4.556 0.011 0.000 0.299 111 H C 2.403 177.826 175.328 0.158 0.000 1.097 111 H CA 1.731 57.875 56.048 0.159 0.000 1.311 111 H CB 0.220 30.041 29.762 0.098 0.000 1.377 111 H HN 0.443 nan 8.280 nan 0.000 0.504 112 N N 0.047 118.890 118.700 0.238 0.000 2.120 112 N HA -0.196 4.551 4.740 0.011 0.000 0.188 112 N C 1.754 177.373 175.510 0.183 0.000 1.024 112 N CA 1.280 54.403 53.050 0.120 0.000 0.852 112 N CB -0.429 38.128 38.487 0.116 0.000 1.003 112 N HN 0.308 nan 8.380 nan 0.000 0.424 113 F N 0.598 120.667 119.950 0.199 0.000 2.134 113 F HA -0.072 4.462 4.527 0.011 0.000 0.299 113 F C 2.165 178.124 175.800 0.266 0.000 1.097 113 F CA 1.339 59.508 58.000 0.282 0.000 1.264 113 F CB -0.147 39.094 39.000 0.401 0.000 1.001 113 F HN 0.085 nan 8.300 nan 0.000 0.479 114 M N -0.023 119.838 119.600 0.436 0.000 2.117 114 M HA -0.241 4.245 4.480 0.011 0.000 0.262 114 M C 2.037 178.375 176.300 0.064 0.000 1.065 114 M CA 1.811 57.255 55.300 0.239 0.000 1.114 114 M CB -0.423 32.299 32.600 0.203 0.000 1.361 114 M HN -0.015 nan 8.290 nan 0.000 0.408 115 K N -0.263 120.169 120.400 0.053 0.000 2.057 115 K HA -0.086 4.241 4.320 0.011 0.000 0.207 115 K C 2.097 178.584 176.600 -0.189 0.000 1.049 115 K CA 1.624 57.875 56.287 -0.060 0.000 0.931 115 K CB -0.255 32.188 32.500 -0.096 0.000 0.714 115 K HN 0.210 nan 8.250 nan 0.000 0.440 116 S N 0.234 115.740 115.700 -0.323 0.000 2.383 116 S HA -0.102 4.375 4.470 0.011 0.000 0.227 116 S C 0.968 174.990 174.600 -0.963 0.000 1.026 116 S CA 1.120 58.897 58.200 -0.705 0.000 0.981 116 S CB -0.110 62.500 63.200 -0.984 0.000 0.818 116 S HN 0.292 nan 8.310 nan 0.000 0.472 117 Y N 0.477 120.623 120.300 -0.255 0.000 2.636 117 Y HA 0.422 4.979 4.550 0.011 0.000 0.260 117 Y C 1.404 177.253 175.900 -0.085 0.000 1.177 117 Y CA -0.568 57.410 58.100 -0.203 0.000 1.209 117 Y CB -0.013 38.250 38.460 -0.328 0.000 1.166 117 Y HN 0.246 nan 8.280 nan 0.000 0.531 118 G N 0.597 109.376 108.800 -0.035 0.000 2.221 118 G HA2 -0.271 3.696 3.960 0.011 0.000 0.265 118 G HA3 -0.271 3.696 3.960 0.011 0.000 0.265 118 G C -0.102 174.744 174.900 -0.089 0.000 1.041 118 G CA 0.179 45.257 45.100 -0.036 0.000 0.807 118 G HN 0.142 nan 8.290 nan 0.000 0.502 119 V N 1.106 120.900 119.914 -0.200 0.000 2.529 119 V HA 0.268 4.395 4.120 0.011 0.000 0.292 119 V C 1.096 176.899 176.094 -0.485 0.000 1.028 119 V CA 0.747 62.679 62.300 -0.612 0.000 1.074 119 V CB 1.075 32.413 31.823 -0.808 0.000 0.958 119 V HN 0.720 nan 8.190 nan 0.000 0.481 120 N N 3.476 121.877 118.700 -0.497 0.000 2.241 120 N HA 0.149 4.895 4.740 0.011 0.000 0.238 120 N C -0.620 174.817 175.510 -0.122 0.000 1.244 120 N CA -0.395 52.551 53.050 -0.173 0.000 0.880 120 N CB 0.336 38.858 38.487 0.058 0.000 1.179 120 N HN 0.472 nan 8.380 nan 0.000 0.513 121 F N -1.435 118.341 119.950 -0.290 0.000 2.579 121 F HA 0.840 5.375 4.527 0.013 0.000 0.324 121 F C -2.775 172.820 175.800 -0.341 0.000 1.058 121 F CA -3.194 54.449 58.000 -0.595 0.000 0.944 121 F CB 0.049 38.432 39.000 -1.028 0.000 1.245 121 F HN -0.320 nan 8.300 nan 0.000 0.477 122 P HA 0.155 nan 4.420 nan 0.000 0.261 122 P C -0.941 176.421 177.300 0.104 0.000 1.183 122 P CA -0.000 63.120 63.100 0.034 0.000 0.761 122 P CB 0.833 32.567 31.700 0.056 0.000 0.785 123 V N 4.940 124.904 119.914 0.083 0.000 2.487 123 V HA 0.402 4.529 4.120 0.011 0.000 0.298 123 V C 0.313 176.504 176.094 0.161 0.000 1.028 123 V CA -0.652 61.765 62.300 0.194 0.000 0.860 123 V CB 2.013 33.984 31.823 0.247 0.000 0.991 123 V HN 0.401 nan 8.190 nan 0.000 0.427 124 V N 3.758 123.769 119.914 0.162 0.000 2.919 124 V HA 0.682 4.809 4.120 0.011 0.000 0.316 124 V C -0.874 175.247 176.094 0.045 0.000 1.077 124 V CA -0.933 61.421 62.300 0.090 0.000 0.977 124 V CB 2.229 34.101 31.823 0.082 0.000 1.039 124 V HN 0.506 nan 8.190 nan 0.000 0.441 125 L N 2.553 123.786 121.223 0.017 0.000 2.277 125 L HA 0.465 4.812 4.340 0.011 0.000 0.284 125 L C -0.200 176.645 176.870 -0.042 0.000 1.028 125 L CA 0.212 55.040 54.840 -0.021 0.000 0.835 125 L CB 0.406 42.464 42.059 -0.002 0.000 1.215 125 L HN 0.887 nan 8.230 nan 0.000 0.425 126 D N 1.724 122.076 120.400 -0.080 0.000 2.619 126 D HA 0.038 4.684 4.640 0.011 0.000 0.224 126 D C 1.612 177.887 176.300 -0.043 0.000 1.133 126 D CA 0.056 54.016 54.000 -0.067 0.000 1.017 126 D CB 0.629 41.388 40.800 -0.068 0.000 1.077 126 D HN 0.656 nan 8.370 nan 0.000 0.503 127 T N -0.969 113.568 114.554 -0.027 0.000 2.833 127 T HA -0.228 4.128 4.350 0.011 0.000 0.269 127 T C 1.001 175.692 174.700 -0.015 0.000 1.054 127 T CA 1.216 63.303 62.100 -0.021 0.000 1.135 127 T CB -0.047 68.816 68.868 -0.008 0.000 0.869 127 T HN 0.321 nan 8.240 nan 0.000 0.466 128 D N 0.390 120.785 120.400 -0.009 0.000 2.538 128 D HA 0.168 4.815 4.640 0.011 0.000 0.231 128 D C 0.693 176.991 176.300 -0.004 0.000 1.229 128 D CA -0.624 53.373 54.000 -0.005 0.000 0.828 128 D CB -0.453 40.347 40.800 0.000 0.000 1.035 128 D HN 0.498 nan 8.370 nan 0.000 0.495 129 R N -0.494 120.004 120.500 -0.004 0.000 4.000 129 R HA -0.257 4.089 4.340 0.011 0.000 0.362 129 R C 1.172 177.477 176.300 0.008 0.000 1.183 129 R CA 1.313 57.414 56.100 0.003 0.000 1.011 129 R CB -2.212 28.086 30.300 -0.003 0.000 1.501 129 R HN 0.313 nan 8.270 nan 0.000 0.553 130 Q N 0.333 120.140 119.800 0.011 0.000 2.084 130 Q HA -0.115 4.231 4.340 0.011 0.000 0.202 130 Q C 1.981 178.005 176.000 0.039 0.000 0.978 130 Q CA 1.945 57.761 55.803 0.022 0.000 0.844 130 Q CB 0.062 28.818 28.738 0.030 0.000 0.898 130 Q HN 0.347 nan 8.270 nan 0.000 0.426 131 V N 0.960 120.895 119.914 0.035 0.000 2.453 131 V HA -0.223 3.904 4.120 0.011 0.000 0.247 131 V C 2.189 178.374 176.094 0.151 0.000 1.048 131 V CA 1.223 63.565 62.300 0.069 0.000 1.049 131 V CB -0.516 31.179 31.823 -0.213 0.000 0.672 131 V HN 0.316 nan 8.190 nan 0.000 0.457 132 L N 0.406 121.683 121.223 0.091 0.000 2.013 132 L HA -0.231 4.116 4.340 0.011 0.000 0.212 132 L C 2.113 178.908 176.870 -0.125 0.000 1.073 132 L CA 2.255 57.009 54.840 -0.143 0.000 0.753 132 L CB -0.626 41.401 42.059 -0.055 0.000 0.890 132 L HN 0.279 nan 8.230 nan 0.000 0.432 133 D N -0.071 120.307 120.400 -0.037 0.000 2.117 133 D HA -0.112 4.534 4.640 0.011 0.000 0.198 133 D C 2.246 178.528 176.300 -0.029 0.000 0.982 133 D CA 1.433 55.414 54.000 -0.032 0.000 0.828 133 D CB -0.245 40.546 40.800 -0.015 0.000 0.967 133 D HN 0.529 nan 8.370 nan 0.000 0.464 134 A N -0.170 122.655 122.820 0.008 0.000 1.972 134 A HA -0.189 4.138 4.320 0.011 0.000 0.219 134 A C 1.571 179.055 177.584 -0.166 0.000 1.169 134 A CA 1.044 53.063 52.037 -0.029 0.000 0.635 134 A CB -0.797 18.236 19.000 0.054 0.000 0.810 134 A HN 0.266 nan 8.150 nan 0.000 0.446 135 Y N -0.971 119.199 120.300 -0.216 0.000 2.466 135 Y HA 0.162 4.717 4.550 0.009 0.000 0.272 135 Y C 0.669 176.456 175.900 -0.188 0.000 1.169 135 Y CA 0.048 57.937 58.100 -0.351 0.000 1.285 135 Y CB 0.002 38.036 38.460 -0.709 0.000 1.078 135 Y HN 0.466 nan 8.280 nan 0.000 0.523 136 D N -0.090 120.278 120.400 -0.053 0.000 2.708 136 D HA -0.177 4.470 4.640 0.011 0.000 0.236 136 D C -0.719 175.580 176.300 -0.002 0.000 1.146 136 D CA 0.294 54.279 54.000 -0.026 0.000 0.662 136 D CB -1.026 39.765 40.800 -0.015 0.000 1.059 136 D HN -0.032 nan 8.370 nan 0.000 0.428 137 V N 0.686 120.562 119.914 -0.064 0.000 2.637 137 V HA 0.300 4.426 4.120 0.011 0.000 0.296 137 V C 1.350 177.416 176.094 -0.047 0.000 1.046 137 V CA 0.763 63.018 62.300 -0.075 0.000 1.066 137 V CB 1.494 33.140 31.823 -0.294 0.000 0.968 137 V HN 0.328 nan 8.190 nan 0.000 0.483 138 S N 5.237 120.925 115.700 -0.021 0.000 2.860 138 S HA 0.339 4.816 4.470 0.011 0.000 0.181 138 S C -1.750 172.862 174.600 0.020 0.000 0.763 138 S CA -0.038 58.159 58.200 -0.004 0.000 0.829 138 S CB -0.121 63.076 63.200 -0.004 0.000 0.793 138 S HN 0.770 nan 8.310 nan 0.000 0.614 139 P HA 0.378 nan 4.420 nan 0.000 0.277 139 P C -1.321 176.015 177.300 0.059 0.000 1.240 139 P CA -0.181 62.953 63.100 0.056 0.000 0.798 139 P CB 0.624 32.345 31.700 0.035 0.000 0.979 140 L N 2.865 124.152 121.223 0.107 0.000 2.334 140 L HA 0.482 4.829 4.340 0.011 0.000 0.276 140 L C -2.048 174.800 176.870 -0.037 0.000 1.014 140 L CA -2.269 52.587 54.840 0.028 0.000 0.815 140 L CB 2.037 44.086 42.059 -0.016 0.000 1.268 140 L HN 0.294 nan 8.230 nan 0.000 0.428 141 P HA 0.254 nan 4.420 nan 0.000 0.277 141 P C -0.931 176.378 177.300 0.015 0.000 1.240 141 P CA -0.313 62.792 63.100 0.008 0.000 0.798 141 P CB 1.444 33.160 31.700 0.027 0.000 0.979 142 T N 0.967 115.552 114.554 0.051 0.000 2.886 142 T HA 0.441 4.798 4.350 0.011 0.000 0.292 142 T C -0.626 174.044 174.700 -0.049 0.000 1.012 142 T CA -0.236 61.825 62.100 -0.066 0.000 0.982 142 T CB 1.106 69.899 68.868 -0.126 0.000 1.018 142 T HN 0.261 nan 8.240 nan 0.000 0.451 143 T N 3.283 117.676 114.554 -0.268 0.000 2.792 143 T HA 0.566 4.922 4.350 0.011 0.000 0.280 143 T C -0.795 173.609 174.700 -0.493 0.000 0.990 143 T CA -0.446 61.443 62.100 -0.352 0.000 0.960 143 T CB 0.274 68.790 68.868 -0.588 0.000 0.939 143 T HN 0.322 nan 8.240 nan 0.000 0.439 144 F N 2.828 122.682 119.950 -0.161 0.000 2.405 144 F HA 0.441 4.972 4.527 0.007 0.000 0.355 144 F C 0.333 176.021 175.800 -0.187 0.000 1.121 144 F CA -1.117 56.829 58.000 -0.090 0.000 1.112 144 F CB 0.680 39.746 39.000 0.110 0.000 1.126 144 F HN 0.244 nan 8.300 nan 0.000 0.481 145 L N 5.734 126.921 121.223 -0.060 0.000 2.268 145 L HA 0.422 4.769 4.340 0.011 0.000 0.289 145 L C -0.402 176.499 176.870 0.052 0.000 1.064 145 L CA -0.180 54.624 54.840 -0.061 0.000 0.824 145 L CB 0.323 42.309 42.059 -0.123 0.000 1.202 145 L HN 0.537 nan 8.230 nan 0.000 0.433 146 I N 3.774 124.391 120.570 0.079 0.000 2.354 146 I HA 0.220 4.397 4.170 0.011 0.000 0.292 146 I C 0.144 176.301 176.117 0.066 0.000 0.989 146 I CA -0.696 60.660 61.300 0.093 0.000 1.188 146 I CB 1.524 39.593 38.000 0.116 0.000 1.342 146 I HN 0.634 nan 8.210 nan 0.000 0.457 147 N N 7.373 126.106 118.700 0.055 0.000 2.364 147 N HA 0.293 5.039 4.740 0.011 0.000 0.264 147 N C -2.315 173.219 175.510 0.040 0.000 1.263 147 N CA -2.014 51.063 53.050 0.045 0.000 0.959 147 N CB -0.177 38.334 38.487 0.039 0.000 1.204 147 N HN 0.161 nan 8.380 nan 0.000 0.550 148 P HA -0.031 nan 4.420 nan 0.000 0.228 148 P C -0.031 177.281 177.300 0.021 0.000 1.151 148 P CA 1.171 64.288 63.100 0.028 0.000 0.770 148 P CB 0.138 31.854 31.700 0.027 0.000 0.786 149 E N -1.423 118.790 120.200 0.021 0.000 2.489 149 E HA 0.252 4.608 4.350 0.011 0.000 0.193 149 E C 1.394 178.002 176.600 0.014 0.000 1.057 149 E CA 0.527 56.936 56.400 0.015 0.000 0.866 149 E CB -0.744 28.965 29.700 0.015 0.000 0.916 149 E HN 0.105 nan 8.360 nan 0.000 0.500 150 G N 0.918 109.731 108.800 0.021 0.000 2.137 150 G HA2 -0.246 3.721 3.960 0.011 0.000 0.237 150 G HA3 -0.246 3.721 3.960 0.011 0.000 0.237 150 G C -0.158 174.762 174.900 0.033 0.000 1.002 150 G CA -0.158 44.956 45.100 0.023 0.000 0.702 150 G HN 0.011 nan 8.290 nan 0.000 0.515 151 K N 0.453 120.875 120.400 0.038 0.000 2.159 151 K HA 0.583 4.909 4.320 0.011 0.000 0.266 151 K C 0.430 177.070 176.600 0.066 0.000 0.975 151 K CA -0.821 55.491 56.287 0.042 0.000 0.865 151 K CB 2.292 34.811 32.500 0.031 0.000 1.087 151 K HN 0.106 nan 8.250 nan 0.000 0.446 152 V N 3.593 123.557 119.914 0.084 0.000 2.446 152 V HA -0.025 4.101 4.120 0.011 0.000 0.276 152 V C 1.571 177.715 176.094 0.082 0.000 1.030 152 V CA -0.124 62.254 62.300 0.129 0.000 1.033 152 V CB 0.552 32.496 31.823 0.201 0.000 0.993 152 V HN 0.673 nan 8.190 nan 0.000 0.477 153 V N 1.994 121.944 119.914 0.059 0.000 3.471 153 V HA 0.414 4.540 4.120 0.011 0.000 0.258 153 V C 0.536 176.629 176.094 -0.002 0.000 1.192 153 V CA 0.721 63.038 62.300 0.027 0.000 1.116 153 V CB -0.238 31.599 31.823 0.023 0.000 0.792 153 V HN 0.794 nan 8.190 nan 0.000 0.459 154 K N -0.383 120.000 120.400 -0.027 0.000 2.598 154 K HA 0.601 4.928 4.320 0.011 0.000 0.271 154 K C -2.147 174.359 176.600 -0.157 0.000 0.947 154 K CA -0.525 55.702 56.287 -0.100 0.000 0.854 154 K CB 2.732 35.133 32.500 -0.165 0.000 1.401 154 K HN -0.021 nan 8.250 nan 0.000 0.415 155 V N 3.285 123.072 119.914 -0.212 0.000 2.540 155 V HA 0.557 4.684 4.120 0.011 0.000 0.302 155 V C -0.498 175.377 176.094 -0.365 0.000 1.035 155 V CA -0.801 61.270 62.300 -0.383 0.000 0.873 155 V CB 1.411 32.997 31.823 -0.394 0.000 0.992 155 V HN 0.545 nan 8.190 nan 0.000 0.428 156 V N 1.594 121.252 119.914 -0.427 0.000 2.680 156 V HA 1.011 5.138 4.120 0.011 0.000 0.309 156 V C -0.170 175.786 176.094 -0.230 0.000 1.052 156 V CA -0.315 61.803 62.300 -0.303 0.000 0.908 156 V CB 1.792 33.403 31.823 -0.353 0.000 1.001 156 V HN 0.975 nan 8.190 nan 0.000 0.431 157 T N 0.379 114.856 114.554 -0.129 0.000 2.906 157 T HA 0.928 5.284 4.350 0.011 0.000 0.295 157 T C 0.543 175.231 174.700 -0.020 0.000 1.075 157 T CA 0.168 62.219 62.100 -0.081 0.000 1.005 157 T CB 1.237 70.059 68.868 -0.076 0.000 1.136 157 T HN 2.646 nan 8.240 nan 0.000 0.498 158 G N 1.573 110.373 108.800 -0.000 0.000 2.539 158 G HA2 -0.028 3.938 3.960 0.011 0.000 0.256 158 G HA3 -0.028 3.938 3.960 0.011 0.000 0.256 158 G C 0.134 175.063 174.900 0.048 0.000 1.233 158 G CA 0.234 45.349 45.100 0.025 0.000 0.936 158 G HN 2.062 nan 8.290 nan 0.000 0.571 159 T N -1.050 113.542 114.554 0.062 0.000 2.913 159 T HA 0.688 5.044 4.350 0.011 0.000 0.287 159 T C 0.279 175.052 174.700 0.122 0.000 1.008 159 T CA 0.593 62.745 62.100 0.086 0.000 1.067 159 T CB 1.300 70.214 68.868 0.075 0.000 0.996 159 T HN 1.763 nan 8.240 nan 0.000 0.513 160 M N 0.544 120.241 119.600 0.162 0.000 2.413 160 M HA 0.527 5.014 4.480 0.011 0.000 0.287 160 M C -0.471 175.952 176.300 0.205 0.000 1.186 160 M CA -0.976 54.432 55.300 0.179 0.000 0.927 160 M CB 2.064 34.820 32.600 0.259 0.000 1.715 160 M HN 0.745 nan 8.290 nan 0.000 0.478 161 T N -2.482 112.120 114.554 0.080 0.000 2.862 161 T HA 0.330 4.686 4.350 0.011 0.000 0.276 161 T C 0.724 175.291 174.700 -0.221 0.000 0.974 161 T CA -0.133 61.928 62.100 -0.066 0.000 0.966 161 T CB 1.825 70.612 68.868 -0.134 0.000 1.072 161 T HN 0.937 nan 8.240 nan 0.000 0.538 162 E N 0.140 119.921 120.200 -0.698 0.000 2.110 162 E HA -0.175 4.181 4.350 0.011 0.000 0.193 162 E C 2.221 178.704 176.600 -0.196 0.000 0.988 162 E CA 1.474 57.589 56.400 -0.475 0.000 0.804 162 E CB -0.232 29.078 29.700 -0.651 0.000 0.745 162 E HN 0.782 nan 8.360 nan 0.000 0.458 163 S N 0.115 115.689 115.700 -0.210 0.000 2.382 163 S HA -0.191 4.286 4.470 0.011 0.000 0.228 163 S C 2.066 176.589 174.600 -0.129 0.000 1.027 163 S CA 1.223 59.344 58.200 -0.132 0.000 0.991 163 S CB -0.342 62.773 63.200 -0.142 0.000 0.823 163 S HN 0.238 nan 8.310 nan 0.000 0.469 164 M N 0.974 120.445 119.600 -0.215 0.000 2.117 164 M HA 0.024 4.511 4.480 0.011 0.000 0.262 164 M C 2.235 178.196 176.300 -0.565 0.000 1.065 164 M CA 1.609 56.630 55.300 -0.465 0.000 1.114 164 M CB -0.678 31.685 32.600 -0.395 0.000 1.361 164 M HN 0.313 nan 8.290 nan 0.000 0.408 165 I N -0.935 119.532 120.570 -0.172 0.000 2.179 165 I HA -0.329 3.848 4.170 0.011 0.000 0.242 165 I C 2.523 178.614 176.117 -0.042 0.000 1.088 165 I CA 1.640 62.948 61.300 0.014 0.000 1.357 165 I CB -0.655 37.366 38.000 0.036 0.000 1.051 165 I HN 0.332 nan 8.210 nan 0.000 0.409 166 H N 1.268 120.292 119.070 -0.076 0.000 2.289 166 H HA -0.233 4.331 4.556 0.013 0.000 0.296 166 H C 1.836 177.177 175.328 0.022 0.000 1.091 166 H CA 2.346 58.429 56.048 0.057 0.000 1.274 166 H CB -0.064 29.750 29.762 0.088 0.000 1.364 166 H HN 0.226 nan 8.280 nan 0.000 0.490 167 D N -0.501 119.919 120.400 0.033 0.000 2.117 167 D HA -0.160 4.487 4.640 0.011 0.000 0.197 167 D C 1.970 178.286 176.300 0.026 0.000 0.987 167 D CA 1.153 55.155 54.000 0.002 0.000 0.829 167 D CB -0.497 40.264 40.800 -0.066 0.000 0.961 167 D HN 0.446 nan 8.370 nan 0.000 0.460 168 Y N 0.540 120.848 120.300 0.013 0.000 2.165 168 Y HA -0.103 4.454 4.550 0.011 0.000 0.286 168 Y C 2.499 178.369 175.900 -0.050 0.000 1.155 168 Y CA 0.593 58.712 58.100 0.032 0.000 1.164 168 Y CB -0.865 37.693 38.460 0.164 0.000 0.978 168 Y HN 0.023 nan 8.280 nan 0.000 0.513 169 M N -0.562 118.974 119.600 -0.105 0.000 2.213 169 M HA -0.214 4.273 4.480 0.011 0.000 0.263 169 M C 1.763 177.803 176.300 -0.432 0.000 1.062 169 M CA 1.328 56.314 55.300 -0.522 0.000 1.105 169 M CB -0.390 31.326 32.600 -1.474 0.000 1.385 169 M HN 0.150 nan 8.290 nan 0.000 0.417 170 N N 0.735 119.285 118.700 -0.250 0.000 2.223 170 N HA -0.054 4.693 4.740 0.011 0.000 0.185 170 N C 1.619 177.158 175.510 0.048 0.000 1.016 170 N CA 1.076 54.141 53.050 0.026 0.000 0.863 170 N CB -0.322 38.203 38.487 0.062 0.000 0.983 170 N HN 0.365 nan 8.380 nan 0.000 0.429 171 L N 0.664 121.916 121.223 0.049 0.000 2.191 171 L HA -0.083 4.264 4.340 0.011 0.000 0.212 171 L C 1.624 178.524 176.870 0.051 0.000 1.103 171 L CA 0.909 55.789 54.840 0.067 0.000 0.769 171 L CB -0.276 41.840 42.059 0.095 0.000 0.908 171 L HN 0.249 nan 8.230 nan 0.000 0.438 172 I N -2.963 117.629 120.570 0.037 0.000 4.081 172 I HA 0.140 4.317 4.170 0.011 0.000 0.333 172 I C 0.705 176.848 176.117 0.044 0.000 1.413 172 I CA -0.581 60.743 61.300 0.040 0.000 1.110 172 I CB -0.019 38.008 38.000 0.045 0.000 1.082 172 I HN 0.019 nan 8.210 nan 0.000 0.402 173 K N 3.070 123.504 120.400 0.057 0.000 2.237 173 K HA 0.454 4.781 4.320 0.011 0.000 0.270 173 K C -2.411 174.229 176.600 0.066 0.000 1.015 173 K CA -1.461 54.877 56.287 0.086 0.000 0.949 173 K CB 0.011 32.610 32.500 0.164 0.000 0.976 173 K HN -0.054 nan 8.250 nan 0.000 0.472 174 P HA 0.058 nan 4.420 nan 0.000 0.271 174 P C -0.124 177.199 177.300 0.039 0.000 1.216 174 P CA -0.152 62.972 63.100 0.040 0.000 0.771 174 P CB 1.034 32.753 31.700 0.031 0.000 0.864 175 G N 0.000 108.820 108.800 0.033 0.000 5.446 175 G HA2 0.000 3.967 3.960 0.011 0.000 0.244 175 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 175 G CA 0.000 45.120 45.100 0.033 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925