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 2f9s_1_A DATA FIRST_RESID 38 DATA SEQUENCE EGSDAPNFVL EDTNGKRIEL SDLKGKGVFL NFWGTWCEPC KKEFPYXANQ DATA SEQUENCE YKHFKSQGVE IVAVNVGESK IAVHNFXKSY GVNFPVVLDT DRQVLDAYDV DATA SEQUENCE SPLPTTFLIN PEGKVVKVVT GTXTESXIHD YXNLIKPG 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 0.000 176.607 176.600 0.012 0.000 1.382 38 E CA 0.000 56.406 56.400 0.010 0.000 0.976 38 E CB 0.000 29.707 29.700 0.012 0.000 0.812 39 G N 1.009 109.816 108.800 0.013 0.000 2.796 39 G HA2 -0.046 3.942 3.960 0.046 0.000 0.571 39 G HA3 -0.046 3.942 3.960 0.046 0.000 0.571 39 G C -0.563 174.346 174.900 0.015 0.000 1.370 39 G CA -0.217 44.894 45.100 0.019 0.000 0.856 39 G HN 1.134 nan 8.290 nan 0.000 0.538 40 S N -0.518 115.193 115.700 0.020 0.000 2.607 40 S HA 0.706 5.204 4.470 0.046 0.000 0.303 40 S C -0.596 174.005 174.600 0.001 0.000 1.086 40 S CA -0.590 57.614 58.200 0.006 0.000 0.995 40 S CB 2.267 65.469 63.200 0.003 0.000 1.084 40 S HN 0.741 nan 8.310 nan 0.000 0.507 41 D N 1.514 121.903 120.400 -0.018 0.000 2.390 41 D HA 0.355 5.023 4.640 0.046 0.000 0.249 41 D C 0.027 176.299 176.300 -0.048 0.000 1.144 41 D CA 0.286 54.271 54.000 -0.024 0.000 0.880 41 D CB 1.152 41.934 40.800 -0.031 0.000 1.182 41 D HN 0.771 nan 8.370 nan 0.000 0.451 42 A N 4.381 127.193 122.820 -0.014 0.000 2.347 42 A HA 0.366 4.714 4.320 0.046 0.000 0.287 42 A C -2.108 175.453 177.584 -0.038 0.000 1.199 42 A CA -1.226 50.810 52.037 -0.001 0.000 0.851 42 A CB 0.108 19.187 19.000 0.132 0.000 1.118 42 A HN 0.290 nan 8.150 nan 0.000 0.525 43 P HA -0.005 nan 4.420 nan 0.000 0.261 43 P C -0.077 177.300 177.300 0.129 0.000 1.183 43 P CA 0.136 63.166 63.100 -0.118 0.000 0.761 43 P CB 0.349 31.838 31.700 -0.351 0.000 0.785 44 N N 2.714 121.457 118.700 0.071 0.000 2.482 44 N HA 0.408 5.176 4.740 0.046 0.000 0.260 44 N C -0.783 174.832 175.510 0.175 0.000 1.236 44 N CA 0.014 53.086 53.050 0.036 0.000 0.938 44 N CB 0.001 38.476 38.487 -0.020 0.000 1.128 44 N HN 0.277 nan 8.380 nan 0.000 0.448 45 F N -1.038 118.959 119.950 0.078 0.000 2.686 45 F HA 0.665 5.214 4.527 0.037 0.000 0.311 45 F C -1.628 174.199 175.800 0.046 0.000 1.128 45 F CA -1.142 56.900 58.000 0.070 0.000 0.946 45 F CB 0.721 39.782 39.000 0.101 0.000 1.336 45 F HN 0.051 nan 8.300 nan 0.000 0.457 46 V N 3.240 123.337 119.914 0.305 0.000 2.483 46 V HA 0.659 4.806 4.120 0.046 0.000 0.297 46 V C -0.581 175.676 176.094 0.271 0.000 1.027 46 V CA -0.526 61.899 62.300 0.208 0.000 0.855 46 V CB 1.414 33.296 31.823 0.099 0.000 0.995 46 V HN 0.795 nan 8.190 nan 0.000 0.424 47 L N 3.278 124.671 121.223 0.285 0.000 2.376 47 L HA 0.650 5.018 4.340 0.046 0.000 0.258 47 L C -0.281 176.666 176.870 0.129 0.000 1.013 47 L CA -0.770 54.176 54.840 0.177 0.000 0.822 47 L CB 2.964 45.103 42.059 0.134 0.000 1.388 47 L HN 0.544 nan 8.230 nan 0.000 0.413 48 E N 0.461 120.713 120.200 0.086 0.000 2.242 48 E HA 0.216 4.594 4.350 0.046 0.000 0.275 48 E C -1.245 175.402 176.600 0.077 0.000 1.002 48 E CA -0.772 55.672 56.400 0.074 0.000 0.841 48 E CB 1.502 31.236 29.700 0.056 0.000 1.109 48 E HN 0.527 nan 8.360 nan 0.000 0.394 49 D N -0.116 120.332 120.400 0.081 0.000 2.447 49 D HA -0.054 4.614 4.640 0.046 0.000 0.265 49 D C 1.013 177.361 176.300 0.080 0.000 1.250 49 D CA -0.293 53.760 54.000 0.088 0.000 1.046 49 D CB 0.107 40.961 40.800 0.091 0.000 1.095 49 D HN 0.419 nan 8.370 nan 0.000 0.555 50 T N -3.219 111.391 114.554 0.094 0.000 3.072 50 T HA -0.049 4.329 4.350 0.046 0.000 0.266 50 T C 0.779 175.524 174.700 0.076 0.000 1.127 50 T CA 0.307 62.463 62.100 0.094 0.000 1.107 50 T CB -0.402 68.549 68.868 0.138 0.000 0.910 50 T HN 0.315 nan 8.240 nan 0.000 0.513 51 N N 1.034 119.777 118.700 0.070 0.000 2.270 51 N HA 0.241 5.009 4.740 0.046 0.000 0.198 51 N C 1.486 177.023 175.510 0.045 0.000 1.117 51 N CA 0.655 53.737 53.050 0.055 0.000 0.845 51 N CB 0.484 39.005 38.487 0.056 0.000 0.980 51 N HN 0.669 nan 8.380 nan 0.000 0.486 52 G N 1.230 110.059 108.800 0.047 0.000 2.159 52 G HA2 -0.321 3.666 3.960 0.046 0.000 0.256 52 G HA3 -0.321 3.666 3.960 0.046 0.000 0.256 52 G C 0.184 175.111 174.900 0.044 0.000 0.977 52 G CA 0.222 45.347 45.100 0.042 0.000 0.652 52 G HN 0.432 nan 8.290 nan 0.000 0.531 53 K N 0.981 121.411 120.400 0.050 0.000 2.349 53 K HA 0.418 4.766 4.320 0.046 0.000 0.288 53 K C 0.729 177.363 176.600 0.057 0.000 1.058 53 K CA -0.627 55.690 56.287 0.050 0.000 0.953 53 K CB 0.245 32.776 32.500 0.052 0.000 0.997 53 K HN 0.318 nan 8.250 nan 0.000 0.477 54 R N 4.331 124.862 120.500 0.052 0.000 2.347 54 R HA 0.240 4.607 4.340 0.046 0.000 0.304 54 R C -0.286 176.048 176.300 0.057 0.000 1.072 54 R CA -0.018 56.117 56.100 0.059 0.000 0.980 54 R CB 0.497 30.826 30.300 0.049 0.000 0.986 54 R HN 0.551 nan 8.270 nan 0.000 0.448 55 I N 2.020 122.634 120.570 0.074 0.000 2.406 55 I HA 0.203 4.400 4.170 0.046 0.000 0.290 55 I C -0.155 175.971 176.117 0.015 0.000 0.999 55 I CA -0.497 60.836 61.300 0.055 0.000 1.124 55 I CB 1.941 39.996 38.000 0.092 0.000 1.289 55 I HN 0.560 nan 8.210 nan 0.000 0.441 56 E N 5.102 125.263 120.200 -0.065 0.000 2.158 56 E HA 0.192 4.569 4.350 0.046 0.000 0.271 56 E C 0.330 176.756 176.600 -0.289 0.000 0.911 56 E CA -0.657 55.641 56.400 -0.170 0.000 0.767 56 E CB 1.840 31.486 29.700 -0.090 0.000 1.120 56 E HN 0.572 nan 8.360 nan 0.000 0.405 57 L N 4.215 125.083 121.223 -0.592 0.000 2.042 57 L HA -0.195 4.172 4.340 0.046 0.000 0.210 57 L C 2.038 178.767 176.870 -0.234 0.000 1.076 57 L CA 2.718 57.238 54.840 -0.534 0.000 0.749 57 L CB -0.617 40.969 42.059 -0.787 0.000 0.893 57 L HN 0.723 nan 8.230 nan 0.000 0.432 58 S N -1.915 113.675 115.700 -0.182 0.000 2.442 58 S HA -0.157 4.341 4.470 0.046 0.000 0.236 58 S C 1.586 176.147 174.600 -0.065 0.000 1.007 58 S CA 0.997 59.141 58.200 -0.093 0.000 0.965 58 S CB -0.759 62.400 63.200 -0.069 0.000 0.773 58 S HN 0.509 nan 8.310 nan 0.000 0.504 59 D N 1.564 121.921 120.400 -0.072 0.000 2.350 59 D HA 0.082 4.749 4.640 0.046 0.000 0.216 59 D C 1.290 177.576 176.300 -0.024 0.000 0.968 59 D CA 0.608 54.584 54.000 -0.040 0.000 0.894 59 D CB -0.166 40.614 40.800 -0.033 0.000 0.909 59 D HN 0.451 nan 8.370 nan 0.000 0.520 60 L N 0.133 121.336 121.223 -0.034 0.000 2.628 60 L HA 0.109 4.477 4.340 0.046 0.000 0.229 60 L C 0.697 177.567 176.870 -0.000 0.000 1.137 60 L CA -0.108 54.727 54.840 -0.008 0.000 0.909 60 L CB 0.159 42.216 42.059 -0.004 0.000 1.137 60 L HN -0.272 nan 8.230 nan 0.000 0.470 61 K N 0.485 120.879 120.400 -0.009 0.000 2.469 61 K HA 0.179 4.527 4.320 0.046 0.000 0.274 61 K C 1.228 177.833 176.600 0.008 0.000 0.983 61 K CA 0.879 57.166 56.287 0.000 0.000 0.974 61 K CB 0.366 32.863 32.500 -0.005 0.000 0.913 61 K HN 0.224 nan 8.250 nan 0.000 0.493 62 G N 1.696 110.504 108.800 0.014 0.000 2.241 62 G HA2 -0.266 3.721 3.960 0.046 0.000 0.244 62 G HA3 -0.266 3.721 3.960 0.046 0.000 0.244 62 G C -0.101 174.813 174.900 0.024 0.000 0.998 62 G CA 0.041 45.151 45.100 0.017 0.000 0.621 62 G HN 0.513 nan 8.290 nan 0.000 0.519 63 K N 0.423 120.841 120.400 0.029 0.000 2.221 63 K HA 0.581 4.929 4.320 0.046 0.000 0.243 63 K C 0.628 177.256 176.600 0.047 0.000 0.968 63 K CA -0.317 55.995 56.287 0.041 0.000 0.846 63 K CB 1.763 34.292 32.500 0.050 0.000 1.141 63 K HN 0.266 nan 8.250 nan 0.000 0.434 64 G N 0.482 109.315 108.800 0.055 0.000 2.442 64 G HA2 0.356 4.344 3.960 0.046 0.000 0.249 64 G HA3 0.356 4.344 3.960 0.046 0.000 0.249 64 G C -0.662 174.286 174.900 0.079 0.000 1.263 64 G CA -0.362 44.774 45.100 0.060 0.000 0.846 64 G HN 0.243 nan 8.290 nan 0.000 0.555 65 V N 2.494 122.459 119.914 0.085 0.000 2.444 65 V HA 0.321 4.468 4.120 0.046 0.000 0.294 65 V C -0.818 175.357 176.094 0.134 0.000 1.022 65 V CA -0.716 61.647 62.300 0.105 0.000 0.850 65 V CB 1.595 33.465 31.823 0.079 0.000 0.992 65 V HN 0.674 nan 8.190 nan 0.000 0.426 66 F N 6.320 126.251 119.950 -0.032 0.000 2.334 66 F HA 0.570 5.123 4.527 0.043 0.000 0.365 66 F C -0.299 175.457 175.800 -0.073 0.000 1.124 66 F CA -0.525 57.436 58.000 -0.066 0.000 1.166 66 F CB 0.857 39.779 39.000 -0.131 0.000 1.355 66 F HN 0.432 nan 8.300 nan 0.000 0.532 67 L N 6.786 127.968 121.223 -0.069 0.000 2.259 67 L HA 0.390 4.758 4.340 0.046 0.000 0.288 67 L C -1.057 175.757 176.870 -0.093 0.000 1.051 67 L CA -0.143 54.668 54.840 -0.048 0.000 0.824 67 L CB 0.465 42.528 42.059 0.008 0.000 1.206 67 L HN 0.610 nan 8.230 nan 0.000 0.429 68 N N 3.982 122.609 118.700 -0.122 0.000 2.407 68 N HA 0.452 5.219 4.740 0.046 0.000 0.277 68 N C -1.469 174.039 175.510 -0.003 0.000 0.995 68 N CA -0.320 52.712 53.050 -0.030 0.000 0.903 68 N CB 0.759 39.245 38.487 -0.001 0.000 1.218 68 N HN 0.280 nan 8.380 nan 0.000 0.487 69 F N 4.086 124.107 119.950 0.119 0.000 2.404 69 F HA 0.525 5.084 4.527 0.053 0.000 0.345 69 F C 0.088 175.990 175.800 0.170 0.000 1.110 69 F CA -0.292 57.770 58.000 0.103 0.000 1.130 69 F CB 0.665 39.684 39.000 0.032 0.000 1.129 69 F HN 0.370 nan 8.300 nan 0.000 0.500 70 W N 1.746 123.062 121.300 0.026 0.000 3.025 70 W HA 0.812 5.491 4.660 0.033 0.000 0.343 70 W C -1.300 175.012 176.519 -0.345 0.000 1.246 70 W CA -1.826 55.449 57.345 -0.118 0.000 1.178 70 W CB 1.347 30.815 29.460 0.013 0.000 1.463 70 W HN 0.776 nan 8.180 nan 0.000 0.578 71 G N -0.196 108.237 108.800 -0.612 0.000 2.660 71 G HA2 0.443 4.431 3.960 0.046 0.000 0.294 71 G HA3 0.443 4.431 3.960 0.046 0.000 0.294 71 G C 0.340 174.690 174.900 -0.917 0.000 1.369 71 G CA -0.043 44.316 45.100 -1.235 0.000 0.912 71 G HN 0.773 nan 8.290 nan 0.000 0.479 72 T N -2.745 111.393 114.554 -0.693 0.000 2.995 72 T HA -0.115 4.263 4.350 0.046 0.000 0.269 72 T C 1.756 176.468 174.700 0.020 0.000 1.091 72 T CA 1.802 63.731 62.100 -0.284 0.000 1.128 72 T CB -0.309 68.594 68.868 0.057 0.000 0.891 72 T HN 0.791 nan 8.240 nan 0.000 0.492 73 W N 0.912 122.235 121.300 0.038 0.000 2.905 73 W HA 0.475 5.162 4.660 0.045 0.000 0.251 73 W C -0.016 176.550 176.519 0.079 0.000 1.305 73 W CA -1.427 55.958 57.345 0.068 0.000 1.465 73 W CB -0.784 28.694 29.460 0.029 0.000 1.122 73 W HN 0.058 nan 8.180 nan 0.000 0.659 74 C N 3.558 122.580 119.300 -0.465 0.000 2.442 74 C HA 0.150 4.638 4.460 0.046 0.000 0.362 74 C C 2.023 176.992 174.990 -0.035 0.000 1.242 74 C CA -0.366 58.483 59.018 -0.281 0.000 1.741 74 C CB -0.273 27.205 27.740 -0.438 0.000 2.378 74 C HN 0.444 nan 8.230 nan 0.000 0.549 75 E N 4.729 124.963 120.200 0.058 0.000 2.051 75 E HA -0.133 4.244 4.350 0.046 0.000 0.192 75 E C -0.477 176.156 176.600 0.055 0.000 0.991 75 E CA 1.941 58.383 56.400 0.071 0.000 0.799 75 E CB -0.599 29.154 29.700 0.089 0.000 0.748 75 E HN 0.566 nan 8.360 nan 0.000 0.449 76 P HA -0.104 nan 4.420 nan 0.000 0.220 76 P C 0.976 178.319 177.300 0.072 0.000 1.148 76 P CA 1.007 64.146 63.100 0.064 0.000 0.803 76 P CB -0.076 31.664 31.700 0.066 0.000 0.782 77 C N 0.135 119.476 119.300 0.069 0.000 2.476 77 C HA 0.002 4.489 4.460 0.046 0.000 0.278 77 C C 2.640 177.719 174.990 0.147 0.000 1.274 77 C CA 0.694 59.798 59.018 0.144 0.000 1.713 77 C CB -1.290 26.534 27.740 0.140 0.000 2.039 77 C HN 0.261 nan 8.230 nan 0.000 0.484 78 K N 0.988 121.398 120.400 0.017 0.000 2.103 78 K HA -0.205 4.143 4.320 0.046 0.000 0.207 78 K C 2.077 178.608 176.600 -0.115 0.000 1.048 78 K CA 1.402 57.579 56.287 -0.183 0.000 0.930 78 K CB -0.180 32.260 32.500 -0.099 0.000 0.716 78 K HN 0.450 nan 8.250 nan 0.000 0.444 79 K N 1.052 121.428 120.400 -0.039 0.000 2.097 79 K HA -0.178 4.170 4.320 0.046 0.000 0.205 79 K C 1.992 178.417 176.600 -0.292 0.000 1.050 79 K CA 1.712 57.942 56.287 -0.095 0.000 0.938 79 K CB 0.165 32.667 32.500 0.004 0.000 0.718 79 K HN 0.309 nan 8.250 nan 0.000 0.442 80 E N -0.942 119.188 120.200 -0.118 0.000 2.400 80 E HA -0.079 4.299 4.350 0.046 0.000 0.195 80 E C 1.553 178.081 176.600 -0.121 0.000 1.012 80 E CA 0.151 56.481 56.400 -0.117 0.000 0.875 80 E CB -0.187 29.570 29.700 0.094 0.000 0.859 80 E HN 0.113 nan 8.360 nan 0.000 0.498 81 F N 2.479 122.312 119.950 -0.195 0.000 2.095 81 F HA -0.054 4.498 4.527 0.041 0.000 0.298 81 F C -0.570 175.210 175.800 -0.033 0.000 1.104 81 F CA 1.341 59.276 58.000 -0.107 0.000 1.232 81 F CB -1.055 37.825 39.000 -0.200 0.000 0.987 81 F HN 0.130 nan 8.300 nan 0.000 0.475 82 P HA -0.176 nan 4.420 nan 0.000 0.216 82 P C 0.159 177.533 177.300 0.123 0.000 1.150 82 P CA 1.297 64.429 63.100 0.053 0.000 0.837 82 P CB -0.196 31.476 31.700 -0.048 0.000 0.786 86 N N -0.358 118.458 118.700 0.192 0.000 2.084 86 N HA -0.199 4.569 4.740 0.046 0.000 0.190 86 N C 1.497 177.111 175.510 0.173 0.000 1.030 86 N CA 1.541 54.689 53.050 0.163 0.000 0.849 86 N CB -0.000 38.574 38.487 0.146 0.000 1.012 86 N HN 0.464 nan 8.380 nan 0.000 0.423 87 Q N -0.234 119.674 119.800 0.180 0.000 2.172 87 Q HA -0.141 4.227 4.340 0.046 0.000 0.200 87 Q C 1.591 177.793 176.000 0.337 0.000 0.964 87 Q CA 0.737 56.694 55.803 0.257 0.000 0.855 87 Q CB -0.543 28.317 28.738 0.203 0.000 0.918 87 Q HN 0.542 nan 8.270 nan 0.000 0.444 88 Y N 2.210 122.571 120.300 0.101 0.000 2.256 88 Y HA -0.203 4.375 4.550 0.047 0.000 0.288 88 Y C 1.855 177.836 175.900 0.135 0.000 1.155 88 Y CA 1.395 59.556 58.100 0.102 0.000 1.203 88 Y CB 0.053 38.577 38.460 0.107 0.000 0.980 88 Y HN 0.008 nan 8.280 nan 0.000 0.530 89 K N -1.474 119.011 120.400 0.142 0.000 2.152 89 K HA -0.260 4.088 4.320 0.046 0.000 0.206 89 K C 1.795 178.381 176.600 -0.022 0.000 1.048 89 K CA 1.782 58.085 56.287 0.027 0.000 0.933 89 K CB -0.326 32.221 32.500 0.079 0.000 0.721 89 K HN 0.465 nan 8.250 nan 0.000 0.447 90 H N -1.138 117.878 119.070 -0.090 0.000 2.465 90 H HA 0.083 4.667 4.556 0.046 0.000 0.289 90 H C 1.119 176.217 175.328 -0.384 0.000 1.022 90 H CA 1.031 56.931 56.048 -0.246 0.000 1.340 90 H CB 0.313 29.891 29.762 -0.308 0.000 1.437 90 H HN 0.063 nan 8.280 nan 0.000 0.539 91 F N -0.240 119.672 119.950 -0.064 0.000 2.717 91 F HA 0.207 4.761 4.527 0.045 0.000 0.295 91 F C 2.249 177.939 175.800 -0.184 0.000 1.117 91 F CA -0.068 57.869 58.000 -0.106 0.000 1.361 91 F CB 0.281 39.264 39.000 -0.028 0.000 1.112 91 F HN -0.004 nan 8.300 nan 0.000 0.594 92 K N 0.782 121.062 120.400 -0.200 0.000 2.063 92 K HA -0.195 4.152 4.320 0.046 0.000 0.208 92 K C 2.040 178.556 176.600 -0.140 0.000 1.048 92 K CA 1.849 57.969 56.287 -0.277 0.000 0.928 92 K CB -0.182 31.973 32.500 -0.575 0.000 0.713 92 K HN 0.274 nan 8.250 nan 0.000 0.442 93 S N -0.069 115.533 115.700 -0.163 0.000 2.607 93 S HA -0.041 4.456 4.470 0.046 0.000 0.224 93 S C 1.182 175.719 174.600 -0.106 0.000 0.969 93 S CA 0.372 58.493 58.200 -0.131 0.000 0.927 93 S CB 0.115 63.220 63.200 -0.158 0.000 0.772 93 S HN 0.367 nan 8.310 nan 0.000 0.533 94 Q N 0.514 120.266 119.800 -0.079 0.000 2.219 94 Q HA 0.335 4.703 4.340 0.046 0.000 0.209 94 Q C 0.789 176.812 176.000 0.040 0.000 0.854 94 Q CA 0.121 55.913 55.803 -0.019 0.000 0.960 94 Q CB 0.617 29.359 28.738 0.008 0.000 1.116 94 Q HN 0.721 nan 8.270 nan 0.000 0.500 95 G N 0.913 109.730 108.800 0.029 0.000 2.171 95 G HA2 -0.215 3.773 3.960 0.046 0.000 0.238 95 G HA3 -0.215 3.773 3.960 0.046 0.000 0.238 95 G C -0.149 174.794 174.900 0.070 0.000 1.039 95 G CA -0.074 45.051 45.100 0.042 0.000 0.759 95 G HN 0.197 nan 8.290 nan 0.000 0.501 96 V N -0.128 119.844 119.914 0.096 0.000 2.459 96 V HA 0.732 4.879 4.120 0.046 0.000 0.295 96 V C 0.140 176.329 176.094 0.159 0.000 1.029 96 V CA -0.746 61.619 62.300 0.109 0.000 0.874 96 V CB 1.892 33.767 31.823 0.086 0.000 0.985 96 V HN 0.424 nan 8.190 nan 0.000 0.438 97 E N 3.527 123.827 120.200 0.167 0.000 2.212 97 E HA 0.622 5.000 4.350 0.046 0.000 0.268 97 E C -1.134 175.561 176.600 0.158 0.000 0.902 97 E CA -0.486 56.051 56.400 0.229 0.000 0.779 97 E CB 1.643 31.441 29.700 0.163 0.000 1.172 97 E HN 0.569 nan 8.360 nan 0.000 0.409 98 I N 3.274 123.883 120.570 0.065 0.000 2.385 98 I HA 0.351 4.549 4.170 0.046 0.000 0.294 98 I C -0.718 175.393 176.117 -0.010 0.000 0.988 98 I CA -1.061 60.176 61.300 -0.104 0.000 1.265 98 I CB 1.618 39.233 38.000 -0.642 0.000 1.388 98 I HN 0.229 nan 8.210 nan 0.000 0.480 99 V N 5.773 125.710 119.914 0.038 0.000 2.380 99 V HA 0.482 4.630 4.120 0.046 0.000 0.286 99 V C 0.107 176.228 176.094 0.044 0.000 1.015 99 V CA -0.597 61.752 62.300 0.082 0.000 0.834 99 V CB 1.442 33.340 31.823 0.126 0.000 1.009 99 V HN 0.818 nan 8.190 nan 0.000 0.428 100 A N 5.236 128.139 122.820 0.139 0.000 2.280 100 A HA 0.701 5.048 4.320 0.046 0.000 0.320 100 A C -0.321 177.476 177.584 0.355 0.000 1.366 100 A CA -0.387 51.789 52.037 0.232 0.000 0.938 100 A CB 0.619 19.792 19.000 0.287 0.000 1.157 100 A HN 0.655 nan 8.150 nan 0.000 0.536 101 V N 4.961 124.890 119.914 0.024 0.000 2.368 101 V HA 0.100 4.247 4.120 0.046 0.000 0.266 101 V C 0.688 176.576 176.094 -0.343 0.000 1.045 101 V CA -0.740 61.401 62.300 -0.265 0.000 0.899 101 V CB 0.613 31.909 31.823 -0.878 0.000 1.006 101 V HN 0.927 nan 8.190 nan 0.000 0.470 102 N N 4.161 122.591 118.700 -0.449 0.000 2.520 102 N HA 0.115 4.883 4.740 0.046 0.000 0.273 102 N C -0.520 174.670 175.510 -0.533 0.000 1.155 102 N CA -0.327 52.115 53.050 -1.014 0.000 0.967 102 N CB 1.787 39.720 38.487 -0.923 0.000 1.092 102 N HN 0.396 nan 8.380 nan 0.000 0.457 103 V N 3.704 123.319 119.914 -0.499 0.000 2.267 103 V HA 0.299 4.447 4.120 0.046 0.000 0.254 103 V C 1.407 177.444 176.094 -0.095 0.000 1.144 103 V CA 0.351 62.545 62.300 -0.176 0.000 0.992 103 V CB -0.107 31.682 31.823 -0.055 0.000 1.199 103 V HN 1.020 nan 8.190 nan 0.000 0.493 104 G N 3.752 112.496 108.800 -0.093 0.000 2.176 104 G HA2 -0.213 3.775 3.960 0.046 0.000 0.253 104 G HA3 -0.213 3.775 3.960 0.046 0.000 0.253 104 G C 0.114 174.994 174.900 -0.034 0.000 0.979 104 G CA 0.181 45.259 45.100 -0.037 0.000 0.641 104 G HN 0.591 nan 8.290 nan 0.000 0.530 105 E N 0.701 120.858 120.200 -0.072 0.000 2.312 105 E HA 0.559 4.937 4.350 0.046 0.000 0.259 105 E C 0.941 177.520 176.600 -0.035 0.000 1.122 105 E CA -0.004 56.372 56.400 -0.040 0.000 0.922 105 E CB 0.863 30.529 29.700 -0.056 0.000 1.109 105 E HN 0.472 nan 8.360 nan 0.000 0.442 106 S N 0.160 115.859 115.700 -0.001 0.000 2.614 106 S HA 0.136 4.633 4.470 0.046 0.000 0.265 106 S C 0.850 175.469 174.600 0.031 0.000 1.303 106 S CA -0.587 57.621 58.200 0.013 0.000 1.000 106 S CB 1.202 64.416 63.200 0.023 0.000 0.935 106 S HN 0.450 nan 8.310 nan 0.000 0.551 107 K N -0.158 120.264 120.400 0.037 0.000 2.032 107 K HA -0.115 4.233 4.320 0.046 0.000 0.209 107 K C 1.865 178.521 176.600 0.093 0.000 1.048 107 K CA 1.461 57.785 56.287 0.061 0.000 0.927 107 K CB -0.521 32.003 32.500 0.040 0.000 0.712 107 K HN 0.592 nan 8.250 nan 0.000 0.441 108 I N 1.189 121.799 120.570 0.066 0.000 2.252 108 I HA -0.190 4.008 4.170 0.046 0.000 0.245 108 I C 2.070 178.279 176.117 0.153 0.000 1.102 108 I CA 1.162 62.512 61.300 0.083 0.000 1.385 108 I CB -0.361 37.658 38.000 0.032 0.000 1.064 108 I HN 0.098 nan 8.210 nan 0.000 0.414 109 A N -0.388 122.506 122.820 0.123 0.000 1.902 109 A HA -0.144 4.203 4.320 0.046 0.000 0.217 109 A C 2.365 180.071 177.584 0.204 0.000 1.181 109 A CA 2.152 54.278 52.037 0.148 0.000 0.623 109 A CB -1.198 17.865 19.000 0.104 0.000 0.818 109 A HN 0.315 nan 8.150 nan 0.000 0.443 110 V N -0.530 119.490 119.914 0.177 0.000 2.379 110 V HA -0.250 3.898 4.120 0.046 0.000 0.245 110 V C 2.429 178.700 176.094 0.294 0.000 1.044 110 V CA 2.364 64.813 62.300 0.247 0.000 1.036 110 V CB -1.045 30.880 31.823 0.170 0.000 0.664 110 V HN 0.885 nan 8.190 nan 0.000 0.453 111 H N 1.075 120.233 119.070 0.146 0.000 2.289 111 H HA -0.195 4.381 4.556 0.033 0.000 0.296 111 H C 2.270 177.669 175.328 0.119 0.000 1.091 111 H CA 2.404 58.519 56.048 0.112 0.000 1.274 111 H CB -0.063 29.743 29.762 0.073 0.000 1.364 111 H HN 0.341 nan 8.280 nan 0.000 0.490 112 N N 0.079 118.929 118.700 0.249 0.000 2.120 112 N HA -0.147 4.621 4.740 0.046 0.000 0.188 112 N C 0.689 176.263 175.510 0.107 0.000 1.024 112 N CA 0.821 53.964 53.050 0.156 0.000 0.852 112 N CB -0.653 37.953 38.487 0.197 0.000 1.003 112 N HN 0.271 nan 8.380 nan 0.000 0.424 116 S N 0.648 116.187 115.700 -0.268 0.000 2.402 116 S HA -0.029 4.469 4.470 0.046 0.000 0.229 116 S C 1.119 175.316 174.600 -0.672 0.000 1.021 116 S CA 1.075 59.008 58.200 -0.445 0.000 0.974 116 S CB -0.128 62.770 63.200 -0.504 0.000 0.800 116 S HN 0.276 nan 8.310 nan 0.000 0.484 117 Y N 0.489 120.548 120.300 -0.401 0.000 2.507 117 Y HA 0.358 4.933 4.550 0.043 0.000 0.254 117 Y C 1.465 177.252 175.900 -0.188 0.000 1.171 117 Y CA -0.184 57.705 58.100 -0.351 0.000 1.238 117 Y CB 0.263 38.378 38.460 -0.575 0.000 1.148 117 Y HN 0.257 nan 8.280 nan 0.000 0.525 118 G N 1.020 109.755 108.800 -0.107 0.000 2.295 118 G HA2 -0.265 3.723 3.960 0.046 0.000 0.287 118 G HA3 -0.265 3.723 3.960 0.046 0.000 0.287 118 G C -0.230 174.616 174.900 -0.090 0.000 1.055 118 G CA 0.166 45.218 45.100 -0.079 0.000 0.922 118 G HN 0.120 nan 8.290 nan 0.000 0.503 119 V N 1.125 120.932 119.914 -0.179 0.000 2.479 119 V HA 0.240 4.388 4.120 0.046 0.000 0.281 119 V C 1.136 176.977 176.094 -0.421 0.000 1.031 119 V CA 0.456 62.486 62.300 -0.451 0.000 1.038 119 V CB 1.074 32.587 31.823 -0.517 0.000 0.981 119 V HN 0.690 nan 8.190 nan 0.000 0.478 120 N N 3.812 122.250 118.700 -0.437 0.000 2.187 120 N HA 0.139 4.907 4.740 0.046 0.000 0.212 120 N C -0.446 175.013 175.510 -0.085 0.000 1.152 120 N CA -0.286 52.697 53.050 -0.112 0.000 0.872 120 N CB 0.299 38.870 38.487 0.140 0.000 1.025 120 N HN 0.501 nan 8.380 nan 0.000 0.514 121 F N -1.548 118.260 119.950 -0.237 0.000 2.611 121 F HA 0.835 5.391 4.527 0.049 0.000 0.324 121 F C -2.812 172.875 175.800 -0.188 0.000 1.061 121 F CA -3.204 54.501 58.000 -0.491 0.000 0.954 121 F CB -0.106 38.245 39.000 -1.082 0.000 1.301 121 F HN -0.339 nan 8.300 nan 0.000 0.482 122 P HA 0.233 nan 4.420 nan 0.000 0.264 122 P C -1.025 176.405 177.300 0.217 0.000 1.193 122 P CA -0.070 63.116 63.100 0.144 0.000 0.763 122 P CB 1.010 32.792 31.700 0.137 0.000 0.810 123 V N 4.526 124.547 119.914 0.178 0.000 2.531 123 V HA 0.463 4.611 4.120 0.046 0.000 0.301 123 V C 0.252 176.464 176.094 0.196 0.000 1.034 123 V CA -0.649 61.802 62.300 0.252 0.000 0.865 123 V CB 2.113 34.099 31.823 0.272 0.000 0.995 123 V HN 0.431 nan 8.190 nan 0.000 0.424 124 V N 3.192 123.211 119.914 0.176 0.000 3.046 124 V HA 0.771 4.919 4.120 0.046 0.000 0.316 124 V C -1.062 175.049 176.094 0.029 0.000 1.104 124 V CA -1.090 61.270 62.300 0.099 0.000 1.006 124 V CB 2.163 34.047 31.823 0.102 0.000 1.058 124 V HN 0.546 nan 8.190 nan 0.000 0.440 125 L N 2.264 123.489 121.223 0.003 0.000 2.277 125 L HA 0.495 4.863 4.340 0.046 0.000 0.284 125 L C -0.130 176.701 176.870 -0.065 0.000 1.028 125 L CA 0.228 55.041 54.840 -0.046 0.000 0.835 125 L CB 0.809 42.859 42.059 -0.015 0.000 1.215 125 L HN 0.829 nan 8.230 nan 0.000 0.425 126 D N 1.376 121.709 120.400 -0.111 0.000 2.619 126 D HA 0.072 4.740 4.640 0.046 0.000 0.224 126 D C 1.092 177.359 176.300 -0.054 0.000 1.133 126 D CA 0.178 54.126 54.000 -0.087 0.000 1.017 126 D CB 0.544 41.289 40.800 -0.091 0.000 1.077 126 D HN 0.520 nan 8.370 nan 0.000 0.503 127 T N 0.566 115.099 114.554 -0.035 0.000 2.833 127 T HA -0.112 4.266 4.350 0.046 0.000 0.269 127 T C 0.639 175.329 174.700 -0.016 0.000 1.054 127 T CA 0.950 63.035 62.100 -0.025 0.000 1.135 127 T CB 0.123 68.985 68.868 -0.011 0.000 0.869 127 T HN 0.362 nan 8.240 nan 0.000 0.466 128 D N 0.263 120.657 120.400 -0.010 0.000 2.462 128 D HA 0.239 4.907 4.640 0.046 0.000 0.221 128 D C 0.534 176.833 176.300 -0.002 0.000 1.173 128 D CA -0.119 53.878 54.000 -0.005 0.000 0.831 128 D CB 0.314 41.114 40.800 0.001 0.000 1.001 128 D HN 0.276 nan 8.370 nan 0.000 0.499 129 R N 0.280 120.778 120.500 -0.003 0.000 3.953 129 R HA -0.193 4.174 4.340 0.046 0.000 0.340 129 R C 1.250 177.555 176.300 0.009 0.000 1.195 129 R CA 0.572 56.675 56.100 0.005 0.000 0.929 129 R CB -1.504 28.799 30.300 0.004 0.000 1.402 129 R HN 0.153 nan 8.270 nan 0.000 0.540 130 Q N 0.119 119.925 119.800 0.010 0.000 2.119 130 Q HA -0.024 4.344 4.340 0.046 0.000 0.201 130 Q C 2.051 178.073 176.000 0.036 0.000 0.972 130 Q CA 1.723 57.537 55.803 0.019 0.000 0.847 130 Q CB 0.135 28.888 28.738 0.026 0.000 0.903 130 Q HN 0.396 nan 8.270 nan 0.000 0.433 131 V N 1.160 121.094 119.914 0.033 0.000 2.488 131 V HA -0.196 3.952 4.120 0.046 0.000 0.246 131 V C 2.367 178.554 176.094 0.154 0.000 1.046 131 V CA 0.993 63.338 62.300 0.074 0.000 1.053 131 V CB -0.644 31.080 31.823 -0.164 0.000 0.679 131 V HN 0.197 nan 8.190 nan 0.000 0.458 132 L N 0.534 121.818 121.223 0.102 0.000 2.013 132 L HA -0.253 4.114 4.340 0.046 0.000 0.212 132 L C 2.139 178.952 176.870 -0.094 0.000 1.073 132 L CA 2.307 57.095 54.840 -0.088 0.000 0.753 132 L CB -0.659 41.382 42.059 -0.029 0.000 0.890 132 L HN 0.294 nan 8.230 nan 0.000 0.432 133 D N -0.255 120.128 120.400 -0.028 0.000 2.117 133 D HA -0.124 4.544 4.640 0.046 0.000 0.198 133 D C 2.227 178.504 176.300 -0.040 0.000 0.982 133 D CA 1.433 55.413 54.000 -0.032 0.000 0.828 133 D CB -0.253 40.537 40.800 -0.017 0.000 0.967 133 D HN 0.530 nan 8.370 nan 0.000 0.464 134 A N -0.172 122.640 122.820 -0.013 0.000 1.972 134 A HA -0.190 4.158 4.320 0.046 0.000 0.219 134 A C 1.581 179.031 177.584 -0.224 0.000 1.169 134 A CA 1.079 53.073 52.037 -0.071 0.000 0.635 134 A CB -0.776 18.222 19.000 -0.003 0.000 0.810 134 A HN 0.273 nan 8.150 nan 0.000 0.446 135 Y N -1.097 119.073 120.300 -0.216 0.000 2.466 135 Y HA 0.178 4.757 4.550 0.048 0.000 0.272 135 Y C 0.579 176.353 175.900 -0.209 0.000 1.169 135 Y CA 0.033 57.919 58.100 -0.357 0.000 1.285 135 Y CB 0.169 38.216 38.460 -0.689 0.000 1.078 135 Y HN 0.449 nan 8.280 nan 0.000 0.523 136 D N 0.090 120.449 120.400 -0.069 0.000 2.708 136 D HA -0.170 4.498 4.640 0.046 0.000 0.236 136 D C -0.873 175.415 176.300 -0.019 0.000 1.146 136 D CA 0.292 54.270 54.000 -0.037 0.000 0.662 136 D CB -1.063 39.725 40.800 -0.020 0.000 1.059 136 D HN -0.026 nan 8.370 nan 0.000 0.428 137 V N 0.779 120.634 119.914 -0.098 0.000 2.530 137 V HA 0.436 4.584 4.120 0.046 0.000 0.282 137 V C 1.219 177.267 176.094 -0.077 0.000 1.048 137 V CA 0.655 62.879 62.300 -0.126 0.000 0.997 137 V CB 1.541 33.124 31.823 -0.400 0.000 0.987 137 V HN 0.301 nan 8.190 nan 0.000 0.477 138 S N 4.684 120.360 115.700 -0.041 0.000 3.226 138 S HA 0.353 4.851 4.470 0.046 0.000 0.195 138 S C -1.903 172.702 174.600 0.008 0.000 0.793 138 S CA -0.027 58.165 58.200 -0.013 0.000 0.816 138 S CB -0.016 63.180 63.200 -0.007 0.000 0.847 138 S HN 0.752 nan 8.310 nan 0.000 0.630 139 P HA 0.349 nan 4.420 nan 0.000 0.274 139 P C -1.314 176.005 177.300 0.032 0.000 1.231 139 P CA -0.077 63.041 63.100 0.030 0.000 0.790 139 P CB 0.600 32.311 31.700 0.019 0.000 0.951 140 L N 3.439 124.696 121.223 0.057 0.000 2.329 140 L HA 0.468 4.836 4.340 0.046 0.000 0.279 140 L C -2.034 174.866 176.870 0.050 0.000 1.014 140 L CA -2.313 52.560 54.840 0.054 0.000 0.814 140 L CB 1.992 44.066 42.059 0.024 0.000 1.257 140 L HN 0.282 nan 8.230 nan 0.000 0.424 141 P HA 0.258 nan 4.420 nan 0.000 0.276 141 P C -0.885 176.440 177.300 0.042 0.000 1.244 141 P CA -0.312 62.842 63.100 0.090 0.000 0.801 141 P CB 1.388 33.152 31.700 0.107 0.000 1.006 142 T N 0.921 115.512 114.554 0.062 0.000 2.861 142 T HA 0.488 4.865 4.350 0.046 0.000 0.287 142 T C -0.585 174.076 174.700 -0.064 0.000 1.003 142 T CA -0.245 61.811 62.100 -0.072 0.000 0.977 142 T CB 1.169 69.960 68.868 -0.128 0.000 0.996 142 T HN 0.279 nan 8.240 nan 0.000 0.448 143 T N 2.976 117.331 114.554 -0.332 0.000 2.841 143 T HA 0.640 5.018 4.350 0.046 0.000 0.283 143 T C -1.088 173.227 174.700 -0.641 0.000 1.000 143 T CA -0.480 61.381 62.100 -0.398 0.000 0.977 143 T CB 0.510 69.053 68.868 -0.541 0.000 0.979 143 T HN 0.335 nan 8.240 nan 0.000 0.446 144 F N 2.352 122.185 119.950 -0.195 0.000 2.444 144 F HA 0.525 5.079 4.527 0.046 0.000 0.342 144 F C 0.001 175.677 175.800 -0.206 0.000 1.121 144 F CA -1.174 56.753 58.000 -0.121 0.000 0.997 144 F CB 1.064 40.102 39.000 0.064 0.000 1.130 144 F HN 0.207 nan 8.300 nan 0.000 0.454 145 L N 5.456 126.638 121.223 -0.068 0.000 2.262 145 L HA 0.498 4.866 4.340 0.046 0.000 0.288 145 L C -0.519 176.371 176.870 0.033 0.000 1.035 145 L CA -0.285 54.511 54.840 -0.072 0.000 0.820 145 L CB 0.715 42.686 42.059 -0.146 0.000 1.204 145 L HN 0.554 nan 8.230 nan 0.000 0.424 146 I N 3.686 124.294 120.570 0.063 0.000 2.354 146 I HA 0.227 4.425 4.170 0.046 0.000 0.292 146 I C 0.076 176.227 176.117 0.056 0.000 0.989 146 I CA -0.723 60.624 61.300 0.078 0.000 1.188 146 I CB 1.646 39.706 38.000 0.100 0.000 1.342 146 I HN 0.630 nan 8.210 nan 0.000 0.457 147 N N 7.293 126.020 118.700 0.046 0.000 2.379 147 N HA 0.276 5.043 4.740 0.046 0.000 0.260 147 N C -2.320 173.212 175.510 0.035 0.000 1.254 147 N CA -1.979 51.094 53.050 0.038 0.000 0.958 147 N CB -0.043 38.463 38.487 0.031 0.000 1.208 147 N HN 0.166 nan 8.380 nan 0.000 0.532 148 P HA -0.112 nan 4.420 nan 0.000 0.221 148 P C 0.739 178.052 177.300 0.021 0.000 1.145 148 P CA 1.176 64.292 63.100 0.027 0.000 0.795 148 P CB 0.148 31.864 31.700 0.026 0.000 0.775 149 E N -0.629 119.583 120.200 0.020 0.000 2.482 149 E HA -0.005 4.372 4.350 0.046 0.000 0.196 149 E C 0.894 177.503 176.600 0.015 0.000 1.047 149 E CA 0.624 57.033 56.400 0.015 0.000 0.869 149 E CB -0.522 29.186 29.700 0.014 0.000 0.836 149 E HN 0.158 nan 8.360 nan 0.000 0.520 150 G N 1.454 110.266 108.800 0.021 0.000 2.131 150 G HA2 -0.178 3.810 3.960 0.046 0.000 0.223 150 G HA3 -0.178 3.810 3.960 0.046 0.000 0.223 150 G C -0.188 174.731 174.900 0.031 0.000 0.990 150 G CA 0.050 45.163 45.100 0.022 0.000 0.671 150 G HN 0.039 nan 8.290 nan 0.000 0.521 151 K N 0.516 120.937 120.400 0.034 0.000 2.138 151 K HA 0.613 4.961 4.320 0.046 0.000 0.263 151 K C 0.386 177.022 176.600 0.060 0.000 0.965 151 K CA -0.861 55.449 56.287 0.038 0.000 0.868 151 K CB 2.400 34.915 32.500 0.026 0.000 1.083 151 K HN 0.109 nan 8.250 nan 0.000 0.443 152 V N 3.377 123.338 119.914 0.078 0.000 2.421 152 V HA -0.032 4.116 4.120 0.046 0.000 0.271 152 V C 1.491 177.628 176.094 0.071 0.000 1.031 152 V CA -0.047 62.323 62.300 0.116 0.000 1.032 152 V CB 0.354 32.289 31.823 0.186 0.000 1.009 152 V HN 0.676 nan 8.190 nan 0.000 0.477 153 V N 1.973 121.915 119.914 0.047 0.000 3.565 153 V HA 0.419 4.567 4.120 0.046 0.000 0.260 153 V C 0.516 176.602 176.094 -0.013 0.000 1.231 153 V CA 0.491 62.801 62.300 0.017 0.000 1.100 153 V CB -0.176 31.654 31.823 0.012 0.000 0.807 153 V HN 0.733 nan 8.190 nan 0.000 0.454 154 K N 0.007 120.383 120.400 -0.039 0.000 2.542 154 K HA 0.688 5.036 4.320 0.046 0.000 0.259 154 K C -2.007 174.485 176.600 -0.180 0.000 0.932 154 K CA -0.517 55.697 56.287 -0.120 0.000 0.820 154 K CB 2.993 35.383 32.500 -0.183 0.000 1.345 154 K HN 0.004 nan 8.250 nan 0.000 0.432 155 V N 2.933 122.706 119.914 -0.237 0.000 2.604 155 V HA 0.578 4.726 4.120 0.046 0.000 0.305 155 V C -0.990 174.872 176.094 -0.387 0.000 1.043 155 V CA -0.855 61.217 62.300 -0.381 0.000 0.888 155 V CB 1.859 33.492 31.823 -0.317 0.000 0.995 155 V HN 0.528 nan 8.190 nan 0.000 0.429 156 V N 2.958 122.598 119.914 -0.457 0.000 2.525 156 V HA 0.551 4.699 4.120 0.046 0.000 0.299 156 V C 0.057 175.998 176.094 -0.254 0.000 1.034 156 V CA -0.499 61.606 62.300 -0.324 0.000 0.863 156 V CB 2.159 33.772 31.823 -0.350 0.000 0.999 156 V HN 1.029 nan 8.190 nan 0.000 0.423 157 T N 1.055 115.513 114.554 -0.161 0.000 2.829 157 T HA 0.851 5.229 4.350 0.046 0.000 0.282 157 T C 0.281 174.957 174.700 -0.040 0.000 0.990 157 T CA 0.172 62.209 62.100 -0.105 0.000 1.028 157 T CB 1.506 70.321 68.868 -0.088 0.000 0.951 157 T HN 2.047 nan 8.240 nan 0.000 0.460 158 G N 1.184 109.977 108.800 -0.011 0.000 2.712 158 G HA2 0.045 4.033 3.960 0.046 0.000 0.683 158 G HA3 0.045 4.033 3.960 0.046 0.000 0.683 158 G C -0.092 174.839 174.900 0.051 0.000 1.320 158 G CA -0.406 44.709 45.100 0.026 0.000 0.847 158 G HN 1.066 nan 8.290 nan 0.000 0.553 162 E N 0.645 120.544 120.200 -0.501 0.000 2.110 162 E HA -0.031 4.346 4.350 0.046 0.000 0.193 162 E C 1.195 177.677 176.600 -0.196 0.000 0.988 162 E CA 1.066 57.248 56.400 -0.363 0.000 0.804 162 E CB -0.035 29.344 29.700 -0.534 0.000 0.745 162 E HN 0.619 nan 8.360 nan 0.000 0.458 166 H N 2.239 121.208 119.070 -0.168 0.000 2.319 166 H HA -0.186 4.397 4.556 0.046 0.000 0.299 166 H C 1.575 176.857 175.328 -0.077 0.000 1.092 166 H CA 2.759 58.781 56.048 -0.042 0.000 1.302 166 H CB 0.187 29.955 29.762 0.010 0.000 1.373 166 H HN 0.249 nan 8.280 nan 0.000 0.497 167 D N -0.142 120.229 120.400 -0.049 0.000 2.123 167 D HA -0.165 4.503 4.640 0.046 0.000 0.196 167 D C 0.545 176.849 176.300 0.007 0.000 0.992 167 D CA 0.983 54.956 54.000 -0.045 0.000 0.833 167 D CB -0.511 40.238 40.800 -0.086 0.000 0.954 167 D HN 0.465 nan 8.370 nan 0.000 0.455 171 L N 2.689 123.922 121.223 0.016 0.000 2.083 171 L HA 0.161 4.529 4.340 0.046 0.000 0.209 171 L C 1.692 178.581 176.870 0.033 0.000 1.083 171 L CA 1.672 56.537 54.840 0.043 0.000 0.752 171 L CB -0.254 41.845 42.059 0.066 0.000 0.899 171 L HN 0.403 nan 8.230 nan 0.000 0.433 172 I N -2.913 117.669 120.570 0.021 0.000 4.018 172 I HA 0.140 4.338 4.170 0.046 0.000 0.337 172 I C 0.665 176.804 176.117 0.036 0.000 1.327 172 I CA -0.500 60.818 61.300 0.029 0.000 1.100 172 I CB -0.490 37.531 38.000 0.036 0.000 1.025 172 I HN 0.082 nan 8.210 nan 0.000 0.396 173 K N 3.633 124.059 120.400 0.043 0.000 2.382 173 K HA 0.347 4.695 4.320 0.046 0.000 0.275 173 K C -2.410 174.224 176.600 0.057 0.000 1.009 173 K CA -1.378 54.951 56.287 0.071 0.000 0.970 173 K CB -0.110 32.470 32.500 0.134 0.000 0.934 173 K HN -0.006 nan 8.250 nan 0.000 0.479 174 P HA 0.196 nan 4.420 nan 0.000 0.276 174 P C -0.452 176.868 177.300 0.032 0.000 1.243 174 P CA -0.068 63.053 63.100 0.036 0.000 0.768 174 P CB 1.356 33.074 31.700 0.030 0.000 0.856 175 G N 0.000 108.818 108.800 0.030 0.000 5.446 175 G HA2 0.000 3.988 3.960 0.046 0.000 0.244 175 G HA3 0.000 3.988 3.960 0.046 0.000 0.244 175 G CA 0.000 45.116 45.100 0.027 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925