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 1st9_1_A DATA FIRST_RESID 37 DATA SEQUENCE EGSDAPNFVL EDTNGKRIEL SDLKGKGVFL NFWGTWCEPC KKEFPYMANQ DATA SEQUENCE YKHFKSQGVE IVAVNVGESK IAVHNFMKSY GVNFPVVLDT DRQVLDAYDV DATA SEQUENCE SPLPTTFLIN PEGKVVKVVT GTMTESMIHD YMNLIKP 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.607 176.600 0.012 0.000 1.382 37 E CA 0.000 56.406 56.400 0.010 0.000 0.976 37 E CB 0.000 29.705 29.700 0.008 0.000 0.812 38 G N -0.647 108.160 108.800 0.013 0.000 2.760 38 G HA2 0.364 4.348 3.960 0.042 0.000 0.246 38 G HA3 0.364 4.348 3.960 0.042 0.000 0.246 38 G C 0.408 175.316 174.900 0.013 0.000 1.359 38 G CA 0.400 45.510 45.100 0.018 0.000 0.861 38 G HN 1.967 nan 8.290 nan 0.000 0.541 39 S N -0.404 115.305 115.700 0.016 0.000 2.568 39 S HA 0.666 5.160 4.470 0.042 0.000 0.293 39 S C -0.844 173.755 174.600 -0.003 0.000 1.089 39 S CA -0.627 57.574 58.200 0.001 0.000 0.945 39 S CB 2.280 65.477 63.200 -0.004 0.000 1.077 39 S HN 0.745 nan 8.310 nan 0.000 0.485 40 D N 1.910 122.299 120.400 -0.018 0.000 2.458 40 D HA 0.401 5.066 4.640 0.042 0.000 0.243 40 D C 0.324 176.598 176.300 -0.044 0.000 1.146 40 D CA 0.426 54.413 54.000 -0.022 0.000 0.877 40 D CB 0.781 41.563 40.800 -0.030 0.000 1.176 40 D HN 0.826 nan 8.370 nan 0.000 0.461 41 A N 4.185 126.998 122.820 -0.012 0.000 2.409 41 A HA 0.390 4.735 4.320 0.042 0.000 0.267 41 A C -2.069 175.484 177.584 -0.052 0.000 1.127 41 A CA -1.158 50.876 52.037 -0.006 0.000 0.795 41 A CB -0.021 19.058 19.000 0.132 0.000 1.061 41 A HN 0.305 nan 8.150 nan 0.000 0.502 42 P HA 0.000 nan 4.420 nan 0.000 0.263 42 P C 0.015 177.380 177.300 0.108 0.000 1.195 42 P CA 0.146 63.167 63.100 -0.132 0.000 0.762 42 P CB 0.282 31.763 31.700 -0.366 0.000 0.799 43 N N 2.529 121.261 118.700 0.052 0.000 2.444 43 N HA 0.320 5.085 4.740 0.042 0.000 0.255 43 N C -0.737 174.863 175.510 0.151 0.000 1.255 43 N CA -0.226 52.830 53.050 0.011 0.000 0.933 43 N CB 0.267 38.733 38.487 -0.035 0.000 1.143 43 N HN 0.267 nan 8.380 nan 0.000 0.453 44 F N -0.861 119.133 119.950 0.075 0.000 2.713 44 F HA 0.585 5.132 4.527 0.032 0.000 0.311 44 F C -1.755 174.071 175.800 0.044 0.000 1.141 44 F CA -1.035 57.005 58.000 0.067 0.000 0.939 44 F CB 0.743 39.800 39.000 0.095 0.000 1.325 44 F HN -0.001 nan 8.300 nan 0.000 0.453 45 V N 3.075 123.184 119.914 0.326 0.000 2.483 45 V HA 0.677 4.822 4.120 0.042 0.000 0.297 45 V C -0.616 175.643 176.094 0.275 0.000 1.027 45 V CA -0.548 61.888 62.300 0.225 0.000 0.855 45 V CB 1.474 33.360 31.823 0.106 0.000 0.995 45 V HN 0.792 nan 8.190 nan 0.000 0.424 46 L N 3.143 124.536 121.223 0.284 0.000 2.376 46 L HA 0.612 4.977 4.340 0.042 0.000 0.258 46 L C -0.199 176.743 176.870 0.121 0.000 1.013 46 L CA -0.778 54.159 54.840 0.162 0.000 0.822 46 L CB 2.965 45.085 42.059 0.102 0.000 1.388 46 L HN 0.558 nan 8.230 nan 0.000 0.413 47 E N 0.739 120.985 120.200 0.077 0.000 2.343 47 E HA 0.161 4.536 4.350 0.042 0.000 0.269 47 E C -1.140 175.502 176.600 0.070 0.000 1.047 47 E CA -0.651 55.789 56.400 0.067 0.000 0.874 47 E CB 1.146 30.875 29.700 0.049 0.000 1.033 47 E HN 0.501 nan 8.360 nan 0.000 0.409 48 D N 0.001 120.447 120.400 0.076 0.000 2.447 48 D HA -0.051 4.614 4.640 0.042 0.000 0.265 48 D C 0.962 177.307 176.300 0.074 0.000 1.250 48 D CA -0.348 53.701 54.000 0.082 0.000 1.046 48 D CB 0.114 40.967 40.800 0.087 0.000 1.095 48 D HN 0.404 nan 8.370 nan 0.000 0.555 49 T N -3.257 111.349 114.554 0.087 0.000 3.163 49 T HA -0.023 4.352 4.350 0.042 0.000 0.260 49 T C 0.687 175.430 174.700 0.071 0.000 1.156 49 T CA 0.172 62.325 62.100 0.088 0.000 1.072 49 T CB -0.439 68.508 68.868 0.132 0.000 0.937 49 T HN 0.302 nan 8.240 nan 0.000 0.528 50 N N 1.016 119.755 118.700 0.065 0.000 2.270 50 N HA 0.233 4.998 4.740 0.042 0.000 0.198 50 N C 1.513 177.047 175.510 0.040 0.000 1.117 50 N CA 0.650 53.730 53.050 0.049 0.000 0.845 50 N CB 0.453 38.971 38.487 0.051 0.000 0.980 50 N HN 0.660 nan 8.380 nan 0.000 0.486 51 G N 1.288 110.114 108.800 0.042 0.000 2.162 51 G HA2 -0.325 3.660 3.960 0.042 0.000 0.260 51 G HA3 -0.325 3.660 3.960 0.042 0.000 0.260 51 G C 0.172 175.097 174.900 0.041 0.000 0.976 51 G CA 0.252 45.375 45.100 0.038 0.000 0.655 51 G HN 0.428 nan 8.290 nan 0.000 0.533 52 K N 0.877 121.306 120.400 0.047 0.000 2.349 52 K HA 0.410 4.755 4.320 0.042 0.000 0.288 52 K C 0.736 177.370 176.600 0.057 0.000 1.058 52 K CA -0.643 55.673 56.287 0.049 0.000 0.953 52 K CB 0.249 32.780 32.500 0.051 0.000 0.997 52 K HN 0.320 nan 8.250 nan 0.000 0.477 53 R N 4.258 124.790 120.500 0.053 0.000 2.389 53 R HA 0.243 4.608 4.340 0.042 0.000 0.295 53 R C -0.281 176.057 176.300 0.063 0.000 1.075 53 R CA -0.001 56.136 56.100 0.062 0.000 1.005 53 R CB 0.513 30.845 30.300 0.052 0.000 0.987 53 R HN 0.546 nan 8.270 nan 0.000 0.452 54 I N 1.992 122.614 120.570 0.085 0.000 2.406 54 I HA 0.203 4.398 4.170 0.042 0.000 0.290 54 I C -0.170 175.973 176.117 0.045 0.000 0.999 54 I CA -0.511 60.833 61.300 0.073 0.000 1.124 54 I CB 1.944 40.010 38.000 0.110 0.000 1.289 54 I HN 0.559 nan 8.210 nan 0.000 0.441 55 E N 5.088 125.265 120.200 -0.039 0.000 2.158 55 E HA 0.185 4.560 4.350 0.042 0.000 0.271 55 E C 0.349 176.787 176.600 -0.269 0.000 0.911 55 E CA -0.648 55.665 56.400 -0.145 0.000 0.767 55 E CB 1.769 31.423 29.700 -0.078 0.000 1.120 55 E HN 0.576 nan 8.360 nan 0.000 0.405 56 L N 4.270 125.142 121.223 -0.584 0.000 2.042 56 L HA -0.182 4.183 4.340 0.042 0.000 0.210 56 L C 2.021 178.742 176.870 -0.248 0.000 1.076 56 L CA 2.651 57.157 54.840 -0.557 0.000 0.749 56 L CB -0.609 40.904 42.059 -0.909 0.000 0.893 56 L HN 0.716 nan 8.230 nan 0.000 0.432 57 S N -1.904 113.679 115.700 -0.195 0.000 2.442 57 S HA -0.160 4.335 4.470 0.042 0.000 0.236 57 S C 1.575 176.134 174.600 -0.068 0.000 1.007 57 S CA 1.034 59.173 58.200 -0.101 0.000 0.965 57 S CB -0.747 62.408 63.200 -0.076 0.000 0.773 57 S HN 0.507 nan 8.310 nan 0.000 0.504 58 D N 1.418 121.774 120.400 -0.073 0.000 2.371 58 D HA 0.106 4.771 4.640 0.042 0.000 0.221 58 D C 1.224 177.509 176.300 -0.023 0.000 0.986 58 D CA 0.532 54.509 54.000 -0.038 0.000 0.899 58 D CB -0.132 40.650 40.800 -0.030 0.000 0.902 58 D HN 0.453 nan 8.370 nan 0.000 0.530 59 L N 0.083 121.286 121.223 -0.033 0.000 2.628 59 L HA 0.115 4.480 4.340 0.042 0.000 0.229 59 L C 0.739 177.609 176.870 0.000 0.000 1.137 59 L CA -0.138 54.699 54.840 -0.007 0.000 0.909 59 L CB 0.201 42.259 42.059 -0.002 0.000 1.137 59 L HN -0.284 nan 8.230 nan 0.000 0.470 60 K N 0.510 120.904 120.400 -0.009 0.000 2.527 60 K HA 0.146 4.490 4.320 0.042 0.000 0.278 60 K C 1.229 177.834 176.600 0.008 0.000 0.981 60 K CA 0.963 57.249 56.287 -0.001 0.000 1.009 60 K CB 0.346 32.843 32.500 -0.006 0.000 0.895 60 K HN 0.243 nan 8.250 nan 0.000 0.493 61 G N 1.868 110.676 108.800 0.013 0.000 2.241 61 G HA2 -0.267 3.718 3.960 0.042 0.000 0.244 61 G HA3 -0.267 3.718 3.960 0.042 0.000 0.244 61 G C -0.107 174.808 174.900 0.024 0.000 0.998 61 G CA 0.030 45.140 45.100 0.017 0.000 0.621 61 G HN 0.517 nan 8.290 nan 0.000 0.519 62 K N 0.490 120.907 120.400 0.030 0.000 2.221 62 K HA 0.580 4.925 4.320 0.042 0.000 0.243 62 K C 0.660 177.288 176.600 0.047 0.000 0.968 62 K CA -0.302 56.010 56.287 0.042 0.000 0.846 62 K CB 1.711 34.242 32.500 0.051 0.000 1.141 62 K HN 0.274 nan 8.250 nan 0.000 0.434 63 G N 0.455 109.288 108.800 0.055 0.000 2.442 63 G HA2 0.354 4.339 3.960 0.042 0.000 0.249 63 G HA3 0.354 4.339 3.960 0.042 0.000 0.249 63 G C -0.686 174.262 174.900 0.080 0.000 1.263 63 G CA -0.371 44.765 45.100 0.060 0.000 0.846 63 G HN 0.252 nan 8.290 nan 0.000 0.555 64 V N 2.529 122.495 119.914 0.086 0.000 2.444 64 V HA 0.310 4.455 4.120 0.042 0.000 0.294 64 V C -0.883 175.291 176.094 0.134 0.000 1.022 64 V CA -0.732 61.632 62.300 0.106 0.000 0.850 64 V CB 1.513 33.385 31.823 0.081 0.000 0.992 64 V HN 0.660 nan 8.190 nan 0.000 0.426 65 F N 6.492 126.425 119.950 -0.028 0.000 2.334 65 F HA 0.584 5.135 4.527 0.039 0.000 0.365 65 F C -0.364 175.394 175.800 -0.070 0.000 1.124 65 F CA -0.633 57.329 58.000 -0.063 0.000 1.166 65 F CB 0.915 39.839 39.000 -0.127 0.000 1.355 65 F HN 0.422 nan 8.300 nan 0.000 0.532 66 L N 7.696 128.887 121.223 -0.053 0.000 2.264 66 L HA 0.364 4.728 4.340 0.042 0.000 0.287 66 L C -0.755 176.066 176.870 -0.082 0.000 1.039 66 L CA 0.018 54.834 54.840 -0.039 0.000 0.829 66 L CB 0.320 42.382 42.059 0.004 0.000 1.211 66 L HN 0.612 nan 8.230 nan 0.000 0.427 67 N N 4.785 123.421 118.700 -0.105 0.000 2.407 67 N HA 0.284 5.049 4.740 0.042 0.000 0.277 67 N C -1.477 174.036 175.510 0.006 0.000 0.995 67 N CA -0.461 52.572 53.050 -0.028 0.000 0.903 67 N CB 0.798 39.276 38.487 -0.014 0.000 1.218 67 N HN 0.309 nan 8.380 nan 0.000 0.487 68 F N 4.424 124.433 119.950 0.099 0.000 2.404 68 F HA 0.495 5.051 4.527 0.048 0.000 0.345 68 F C 0.387 176.279 175.800 0.152 0.000 1.110 68 F CA -0.352 57.700 58.000 0.087 0.000 1.130 68 F CB 0.658 39.671 39.000 0.023 0.000 1.129 68 F HN 0.362 nan 8.300 nan 0.000 0.500 69 W N 1.844 123.150 121.300 0.010 0.000 3.025 69 W HA 0.804 5.481 4.660 0.028 0.000 0.343 69 W C -1.308 175.008 176.519 -0.338 0.000 1.246 69 W CA -1.756 55.518 57.345 -0.119 0.000 1.178 69 W CB 1.337 30.802 29.460 0.007 0.000 1.463 69 W HN 0.771 nan 8.180 nan 0.000 0.578 70 G N -0.198 108.222 108.800 -0.634 0.000 2.660 70 G HA2 0.439 4.424 3.960 0.042 0.000 0.294 70 G HA3 0.439 4.424 3.960 0.042 0.000 0.294 70 G C 0.380 174.716 174.900 -0.940 0.000 1.369 70 G CA -0.033 44.285 45.100 -1.303 0.000 0.912 70 G HN 0.785 nan 8.290 nan 0.000 0.479 71 T N -2.724 111.395 114.554 -0.726 0.000 2.962 71 T HA -0.123 4.252 4.350 0.042 0.000 0.270 71 T C 1.722 176.433 174.700 0.017 0.000 1.088 71 T CA 1.860 63.789 62.100 -0.285 0.000 1.127 71 T CB -0.312 68.580 68.868 0.040 0.000 0.883 71 T HN 0.793 nan 8.240 nan 0.000 0.493 72 W N 0.496 121.831 121.300 0.059 0.000 3.003 72 W HA 0.499 5.183 4.660 0.040 0.000 0.257 72 W C 0.734 177.311 176.519 0.098 0.000 1.308 72 W CA -1.368 56.027 57.345 0.084 0.000 1.529 72 W CB -0.840 28.644 29.460 0.041 0.000 1.115 72 W HN 0.246 nan 8.180 nan 0.000 0.659 73 C N 3.977 123.012 119.300 -0.441 0.000 2.416 73 C HA 0.231 4.716 4.460 0.042 0.000 0.355 73 C C 1.987 176.979 174.990 0.002 0.000 1.211 73 C CA -0.385 58.486 59.018 -0.245 0.000 1.699 73 C CB -0.270 27.207 27.740 -0.440 0.000 2.310 73 C HN 0.493 nan 8.230 nan 0.000 0.539 74 E N 5.184 125.437 120.200 0.088 0.000 2.051 74 E HA -0.072 4.303 4.350 0.042 0.000 0.192 74 E C -0.532 176.115 176.600 0.077 0.000 0.991 74 E CA 2.134 58.590 56.400 0.094 0.000 0.799 74 E CB -0.392 29.372 29.700 0.107 0.000 0.748 74 E HN 0.718 nan 8.360 nan 0.000 0.449 75 P HA -0.109 nan 4.420 nan 0.000 0.220 75 P C 0.929 178.274 177.300 0.076 0.000 1.148 75 P CA 0.987 64.132 63.100 0.074 0.000 0.803 75 P CB -0.044 31.700 31.700 0.072 0.000 0.782 76 C N 0.357 119.709 119.300 0.087 0.000 2.489 76 C HA -0.016 4.469 4.460 0.042 0.000 0.279 76 C C 2.686 177.808 174.990 0.221 0.000 1.266 76 C CA 0.745 59.859 59.018 0.160 0.000 1.707 76 C CB -1.358 26.508 27.740 0.210 0.000 2.059 76 C HN 0.248 nan 8.230 nan 0.000 0.481 77 K N 1.215 121.680 120.400 0.108 0.000 2.074 77 K HA -0.236 4.108 4.320 0.042 0.000 0.209 77 K C 2.060 178.635 176.600 -0.041 0.000 1.048 77 K CA 1.727 57.958 56.287 -0.094 0.000 0.926 77 K CB -0.211 32.239 32.500 -0.084 0.000 0.713 77 K HN 0.293 nan 8.250 nan 0.000 0.444 78 K N 1.714 122.112 120.400 -0.004 0.000 2.063 78 K HA -0.199 4.146 4.320 0.042 0.000 0.208 78 K C 1.804 178.228 176.600 -0.293 0.000 1.048 78 K CA 1.948 58.191 56.287 -0.074 0.000 0.928 78 K CB 0.017 32.526 32.500 0.015 0.000 0.713 78 K HN 0.372 nan 8.250 nan 0.000 0.442 79 E N -1.418 118.692 120.200 -0.149 0.000 2.447 79 E HA -0.073 4.302 4.350 0.042 0.000 0.195 79 E C 1.667 178.147 176.600 -0.199 0.000 1.028 79 E CA 0.069 56.359 56.400 -0.183 0.000 0.876 79 E CB -0.340 29.380 29.700 0.033 0.000 0.885 79 E HN 0.208 nan 8.360 nan 0.000 0.500 80 F N 2.444 122.280 119.950 -0.190 0.000 2.095 80 F HA -0.068 4.482 4.527 0.038 0.000 0.298 80 F C -0.575 175.207 175.800 -0.031 0.000 1.104 80 F CA 1.571 59.514 58.000 -0.094 0.000 1.232 80 F CB -0.949 37.951 39.000 -0.167 0.000 0.987 80 F HN 0.140 nan 8.300 nan 0.000 0.475 81 P HA -0.179 nan 4.420 nan 0.000 0.218 81 P C 1.148 178.528 177.300 0.133 0.000 1.149 81 P CA 1.505 64.644 63.100 0.066 0.000 0.817 81 P CB -0.242 31.449 31.700 -0.016 0.000 0.785 82 Y N -1.171 119.172 120.300 0.070 0.000 2.200 82 Y HA -0.079 4.497 4.550 0.042 0.000 0.290 82 Y C 2.457 178.344 175.900 -0.021 0.000 1.137 82 Y CA 0.518 58.632 58.100 0.023 0.000 1.163 82 Y CB -1.757 36.705 38.460 0.004 0.000 0.988 82 Y HN -0.067 nan 8.280 nan 0.000 0.518 83 M N -0.351 119.277 119.600 0.047 0.000 2.080 83 M HA -0.203 4.302 4.480 0.042 0.000 0.260 83 M C 2.508 178.804 176.300 -0.006 0.000 1.068 83 M CA 1.922 57.105 55.300 -0.194 0.000 1.109 83 M CB -0.531 31.774 32.600 -0.492 0.000 1.342 83 M HN 0.269 nan 8.290 nan 0.000 0.405 84 A N 0.229 123.199 122.820 0.251 0.000 1.902 84 A HA -0.201 4.144 4.320 0.042 0.000 0.217 84 A C 1.864 179.613 177.584 0.275 0.000 1.181 84 A CA 2.260 54.522 52.037 0.375 0.000 0.623 84 A CB -0.939 18.243 19.000 0.303 0.000 0.818 84 A HN 0.523 nan 8.150 nan 0.000 0.443 85 N N -0.653 118.172 118.700 0.209 0.000 2.142 85 N HA -0.136 4.629 4.740 0.042 0.000 0.186 85 N C 1.888 177.510 175.510 0.186 0.000 1.023 85 N CA 1.515 54.670 53.050 0.176 0.000 0.852 85 N CB -0.188 38.393 38.487 0.156 0.000 0.998 85 N HN 0.378 nan 8.380 nan 0.000 0.424 86 Q N -0.828 119.085 119.800 0.189 0.000 2.167 86 Q HA -0.128 4.236 4.340 0.042 0.000 0.202 86 Q C 1.546 177.749 176.000 0.338 0.000 0.970 86 Q CA 0.809 56.766 55.803 0.256 0.000 0.855 86 Q CB -0.568 28.281 28.738 0.185 0.000 0.911 86 Q HN 0.552 nan 8.270 nan 0.000 0.438 87 Y N 2.172 122.530 120.300 0.097 0.000 2.207 87 Y HA -0.222 4.353 4.550 0.042 0.000 0.287 87 Y C 1.918 177.898 175.900 0.135 0.000 1.156 87 Y CA 1.439 59.600 58.100 0.101 0.000 1.182 87 Y CB 0.015 38.537 38.460 0.104 0.000 0.979 87 Y HN 0.020 nan 8.280 nan 0.000 0.521 88 K N -1.434 119.061 120.400 0.159 0.000 2.113 88 K HA -0.287 4.058 4.320 0.042 0.000 0.208 88 K C 1.895 178.490 176.600 -0.009 0.000 1.047 88 K CA 1.900 58.214 56.287 0.044 0.000 0.928 88 K CB -0.377 32.179 32.500 0.093 0.000 0.716 88 K HN 0.448 nan 8.250 nan 0.000 0.446 89 H N -1.137 117.883 119.070 -0.082 0.000 2.465 89 H HA 0.049 4.630 4.556 0.041 0.000 0.289 89 H C 1.110 176.206 175.328 -0.387 0.000 1.022 89 H CA 1.175 57.073 56.048 -0.250 0.000 1.340 89 H CB 0.284 29.851 29.762 -0.325 0.000 1.437 89 H HN 0.055 nan 8.280 nan 0.000 0.539 90 F N -0.104 119.788 119.950 -0.096 0.000 2.731 90 F HA 0.224 4.775 4.527 0.040 0.000 0.298 90 F C 2.240 177.917 175.800 -0.205 0.000 1.106 90 F CA 0.055 57.968 58.000 -0.145 0.000 1.329 90 F CB 0.187 39.152 39.000 -0.060 0.000 1.100 90 F HN 0.026 nan 8.300 nan 0.000 0.592 91 K N 0.694 120.964 120.400 -0.216 0.000 2.063 91 K HA -0.174 4.171 4.320 0.042 0.000 0.208 91 K C 2.024 178.527 176.600 -0.162 0.000 1.048 91 K CA 1.777 57.870 56.287 -0.324 0.000 0.928 91 K CB -0.180 31.904 32.500 -0.693 0.000 0.713 91 K HN 0.279 nan 8.250 nan 0.000 0.442 92 S N -0.040 115.554 115.700 -0.177 0.000 2.607 92 S HA -0.028 4.467 4.470 0.042 0.000 0.224 92 S C 1.101 175.633 174.600 -0.114 0.000 0.969 92 S CA 0.304 58.422 58.200 -0.137 0.000 0.927 92 S CB 0.122 63.228 63.200 -0.157 0.000 0.772 92 S HN 0.366 nan 8.310 nan 0.000 0.533 93 Q N 0.432 120.178 119.800 -0.090 0.000 2.198 93 Q HA 0.342 4.707 4.340 0.042 0.000 0.209 93 Q C 0.805 176.825 176.000 0.033 0.000 0.848 93 Q CA 0.110 55.894 55.803 -0.032 0.000 0.974 93 Q CB 0.690 29.415 28.738 -0.021 0.000 1.115 93 Q HN 0.712 nan 8.270 nan 0.000 0.494 94 G N 0.914 109.728 108.800 0.023 0.000 2.149 94 G HA2 -0.218 3.767 3.960 0.042 0.000 0.235 94 G HA3 -0.218 3.767 3.960 0.042 0.000 0.235 94 G C -0.103 174.838 174.900 0.068 0.000 1.018 94 G CA -0.083 45.041 45.100 0.039 0.000 0.728 94 G HN 0.202 nan 8.290 nan 0.000 0.508 95 V N 0.064 120.034 119.914 0.093 0.000 2.435 95 V HA 0.697 4.841 4.120 0.042 0.000 0.290 95 V C 0.215 176.408 176.094 0.165 0.000 1.030 95 V CA -0.695 61.670 62.300 0.108 0.000 0.881 95 V CB 1.817 33.688 31.823 0.081 0.000 0.983 95 V HN 0.413 nan 8.190 nan 0.000 0.445 96 E N 3.776 124.079 120.200 0.171 0.000 2.207 96 E HA 0.616 4.991 4.350 0.042 0.000 0.270 96 E C -1.075 175.618 176.600 0.156 0.000 0.927 96 E CA -0.490 56.051 56.400 0.235 0.000 0.799 96 E CB 1.603 31.404 29.700 0.168 0.000 1.172 96 E HN 0.568 nan 8.360 nan 0.000 0.404 97 I N 3.230 123.834 120.570 0.056 0.000 2.392 97 I HA 0.347 4.542 4.170 0.042 0.000 0.295 97 I C -0.750 175.368 176.117 0.002 0.000 0.985 97 I CA -1.091 60.139 61.300 -0.117 0.000 1.221 97 I CB 1.661 39.254 38.000 -0.678 0.000 1.366 97 I HN 0.217 nan 8.210 nan 0.000 0.467 98 V N 5.790 125.736 119.914 0.053 0.000 2.349 98 V HA 0.470 4.615 4.120 0.042 0.000 0.284 98 V C 0.152 176.281 176.094 0.059 0.000 1.014 98 V CA -0.597 61.761 62.300 0.096 0.000 0.826 98 V CB 1.423 33.331 31.823 0.141 0.000 1.009 98 V HN 0.818 nan 8.190 nan 0.000 0.431 99 A N 5.244 128.159 122.820 0.158 0.000 2.366 99 A HA 0.682 5.027 4.320 0.042 0.000 0.322 99 A C -0.263 177.538 177.584 0.362 0.000 1.397 99 A CA -0.381 51.803 52.037 0.246 0.000 0.984 99 A CB 0.534 19.714 19.000 0.300 0.000 1.149 99 A HN 0.660 nan 8.150 nan 0.000 0.540 100 V N 4.916 124.835 119.914 0.008 0.000 2.372 100 V HA 0.079 4.223 4.120 0.042 0.000 0.261 100 V C 0.731 176.603 176.094 -0.371 0.000 1.055 100 V CA -0.697 61.429 62.300 -0.291 0.000 0.930 100 V CB 0.444 31.708 31.823 -0.932 0.000 1.031 100 V HN 0.919 nan 8.190 nan 0.000 0.479 101 N N 4.268 122.690 118.700 -0.464 0.000 2.497 101 N HA 0.111 4.876 4.740 0.042 0.000 0.271 101 N C -0.522 174.664 175.510 -0.539 0.000 1.142 101 N CA -0.333 52.109 53.050 -1.014 0.000 0.965 101 N CB 1.777 39.721 38.487 -0.905 0.000 1.077 101 N HN 0.397 nan 8.380 nan 0.000 0.462 102 V N 3.706 123.320 119.914 -0.499 0.000 2.299 102 V HA 0.304 4.449 4.120 0.042 0.000 0.255 102 V C 1.431 177.469 176.094 -0.093 0.000 1.100 102 V CA 0.335 62.530 62.300 -0.175 0.000 0.938 102 V CB -0.080 31.717 31.823 -0.042 0.000 1.139 102 V HN 1.015 nan 8.190 nan 0.000 0.490 103 G N 3.811 112.557 108.800 -0.090 0.000 2.176 103 G HA2 -0.212 3.773 3.960 0.042 0.000 0.253 103 G HA3 -0.212 3.773 3.960 0.042 0.000 0.253 103 G C 0.119 175.001 174.900 -0.030 0.000 0.979 103 G CA 0.207 45.287 45.100 -0.033 0.000 0.641 103 G HN 0.593 nan 8.290 nan 0.000 0.530 104 E N 0.576 120.732 120.200 -0.073 0.000 2.292 104 E HA 0.573 4.948 4.350 0.042 0.000 0.258 104 E C 0.861 177.438 176.600 -0.039 0.000 1.115 104 E CA -0.022 56.353 56.400 -0.041 0.000 0.929 104 E CB 0.891 30.552 29.700 -0.064 0.000 1.161 104 E HN 0.462 nan 8.360 nan 0.000 0.453 105 S N -0.017 115.680 115.700 -0.005 0.000 2.632 105 S HA 0.159 4.654 4.470 0.042 0.000 0.267 105 S C 0.815 175.430 174.600 0.026 0.000 1.276 105 S CA -0.629 57.577 58.200 0.010 0.000 0.998 105 S CB 1.316 64.528 63.200 0.020 0.000 0.953 105 S HN 0.446 nan 8.310 nan 0.000 0.547 106 K N -0.047 120.371 120.400 0.030 0.000 2.063 106 K HA -0.116 4.229 4.320 0.042 0.000 0.208 106 K C 1.816 178.467 176.600 0.084 0.000 1.048 106 K CA 1.437 57.756 56.287 0.053 0.000 0.928 106 K CB -0.506 32.015 32.500 0.035 0.000 0.713 106 K HN 0.606 nan 8.250 nan 0.000 0.442 107 I N 1.189 121.794 120.570 0.058 0.000 2.252 107 I HA -0.193 4.002 4.170 0.042 0.000 0.245 107 I C 2.077 178.279 176.117 0.143 0.000 1.102 107 I CA 1.162 62.507 61.300 0.075 0.000 1.385 107 I CB -0.380 37.636 38.000 0.027 0.000 1.064 107 I HN 0.094 nan 8.210 nan 0.000 0.414 108 A N -0.333 122.555 122.820 0.114 0.000 1.908 108 A HA -0.160 4.185 4.320 0.042 0.000 0.218 108 A C 2.370 180.067 177.584 0.187 0.000 1.181 108 A CA 2.243 54.363 52.037 0.138 0.000 0.627 108 A CB -1.248 17.811 19.000 0.098 0.000 0.818 108 A HN 0.318 nan 8.150 nan 0.000 0.445 109 V N -0.473 119.536 119.914 0.158 0.000 2.358 109 V HA -0.262 3.883 4.120 0.042 0.000 0.246 109 V C 2.443 178.699 176.094 0.270 0.000 1.047 109 V CA 2.409 64.840 62.300 0.219 0.000 1.035 109 V CB -1.073 30.836 31.823 0.144 0.000 0.658 109 V HN 0.890 nan 8.190 nan 0.000 0.452 110 H N 0.973 120.119 119.070 0.127 0.000 2.319 110 H HA -0.207 4.367 4.556 0.030 0.000 0.297 110 H C 2.168 177.555 175.328 0.098 0.000 1.097 110 H CA 2.578 58.682 56.048 0.094 0.000 1.285 110 H CB -0.284 29.514 29.762 0.060 0.000 1.368 110 H HN 0.522 nan 8.280 nan 0.000 0.495 111 N N -1.047 117.786 118.700 0.222 0.000 2.120 111 N HA -0.168 4.597 4.740 0.042 0.000 0.188 111 N C 1.576 177.133 175.510 0.079 0.000 1.024 111 N CA 0.943 54.071 53.050 0.129 0.000 0.852 111 N CB -0.213 38.385 38.487 0.184 0.000 1.003 111 N HN 0.261 nan 8.380 nan 0.000 0.424 112 F N 1.676 121.646 119.950 0.033 0.000 2.102 112 F HA -0.082 4.467 4.527 0.036 0.000 0.298 112 F C 2.225 177.979 175.800 -0.078 0.000 1.105 112 F CA 1.286 59.308 58.000 0.037 0.000 1.239 112 F CB -0.150 38.895 39.000 0.075 0.000 0.991 112 F HN -0.038 nan 8.300 nan 0.000 0.474 113 M N -0.023 119.637 119.600 0.099 0.000 2.080 113 M HA -0.243 4.261 4.480 0.042 0.000 0.260 113 M C 2.093 178.269 176.300 -0.207 0.000 1.068 113 M CA 1.602 56.844 55.300 -0.098 0.000 1.109 113 M CB -0.404 32.136 32.600 -0.100 0.000 1.342 113 M HN -0.070 nan 8.290 nan 0.000 0.405 114 K N -0.097 120.151 120.400 -0.254 0.000 2.097 114 K HA -0.009 4.336 4.320 0.042 0.000 0.205 114 K C 2.087 178.537 176.600 -0.249 0.000 1.050 114 K CA 1.269 57.401 56.287 -0.258 0.000 0.938 114 K CB -0.669 31.650 32.500 -0.300 0.000 0.718 114 K HN 0.236 nan 8.250 nan 0.000 0.442 115 S N 0.197 115.724 115.700 -0.289 0.000 2.402 115 S HA -0.084 4.411 4.470 0.042 0.000 0.229 115 S C 1.265 175.454 174.600 -0.685 0.000 1.021 115 S CA 0.934 58.865 58.200 -0.449 0.000 0.974 115 S CB -0.163 62.755 63.200 -0.470 0.000 0.800 115 S HN 0.307 nan 8.310 nan 0.000 0.484 116 Y N 0.543 120.561 120.300 -0.470 0.000 2.507 116 Y HA 0.354 4.927 4.550 0.038 0.000 0.254 116 Y C 1.503 177.255 175.900 -0.246 0.000 1.171 116 Y CA -0.207 57.636 58.100 -0.428 0.000 1.238 116 Y CB 0.150 38.183 38.460 -0.713 0.000 1.148 116 Y HN 0.259 nan 8.280 nan 0.000 0.525 117 G N 0.992 109.697 108.800 -0.157 0.000 2.273 117 G HA2 -0.270 3.715 3.960 0.042 0.000 0.280 117 G HA3 -0.270 3.715 3.960 0.042 0.000 0.280 117 G C -0.179 174.652 174.900 -0.114 0.000 1.047 117 G CA 0.198 45.232 45.100 -0.110 0.000 0.869 117 G HN 0.124 nan 8.290 nan 0.000 0.502 118 V N 1.114 120.899 119.914 -0.214 0.000 2.479 118 V HA 0.237 4.382 4.120 0.042 0.000 0.281 118 V C 1.128 176.959 176.094 -0.439 0.000 1.031 118 V CA 0.483 62.501 62.300 -0.470 0.000 1.038 118 V CB 1.085 32.572 31.823 -0.560 0.000 0.981 118 V HN 0.694 nan 8.190 nan 0.000 0.478 119 N N 3.856 122.284 118.700 -0.453 0.000 2.200 119 N HA 0.153 4.918 4.740 0.042 0.000 0.224 119 N C -0.514 174.954 175.510 -0.070 0.000 1.179 119 N CA -0.303 52.673 53.050 -0.124 0.000 0.877 119 N CB 0.335 38.898 38.487 0.128 0.000 1.072 119 N HN 0.502 nan 8.380 nan 0.000 0.519 120 F N -1.797 118.035 119.950 -0.197 0.000 2.640 120 F HA 0.828 5.382 4.527 0.045 0.000 0.324 120 F C -2.886 172.818 175.800 -0.160 0.000 1.077 120 F CA -3.097 54.648 58.000 -0.426 0.000 0.965 120 F CB -0.073 38.311 39.000 -1.027 0.000 1.351 120 F HN -0.342 nan 8.300 nan 0.000 0.487 121 P HA 0.250 nan 4.420 nan 0.000 0.267 121 P C -1.043 176.394 177.300 0.228 0.000 1.205 121 P CA -0.071 63.123 63.100 0.156 0.000 0.765 121 P CB 1.023 32.812 31.700 0.149 0.000 0.828 122 V N 4.628 124.648 119.914 0.176 0.000 2.531 122 V HA 0.455 4.600 4.120 0.042 0.000 0.301 122 V C 0.309 176.513 176.094 0.184 0.000 1.034 122 V CA -0.651 61.794 62.300 0.242 0.000 0.865 122 V CB 2.049 34.026 31.823 0.256 0.000 0.995 122 V HN 0.420 nan 8.190 nan 0.000 0.424 123 V N 3.221 123.231 119.914 0.159 0.000 3.046 123 V HA 0.788 4.933 4.120 0.042 0.000 0.316 123 V C -1.021 175.077 176.094 0.007 0.000 1.104 123 V CA -1.084 61.264 62.300 0.081 0.000 1.006 123 V CB 2.153 34.023 31.823 0.078 0.000 1.058 123 V HN 0.562 nan 8.190 nan 0.000 0.440 124 L N 2.066 123.277 121.223 -0.019 0.000 2.318 124 L HA 0.492 4.857 4.340 0.042 0.000 0.277 124 L C -0.285 176.535 176.870 -0.083 0.000 1.008 124 L CA 0.112 54.912 54.840 -0.066 0.000 0.846 124 L CB 1.001 43.043 42.059 -0.029 0.000 1.220 124 L HN 0.803 nan 8.230 nan 0.000 0.423 125 D N 1.026 121.349 120.400 -0.129 0.000 2.551 125 D HA 0.033 4.698 4.640 0.042 0.000 0.223 125 D C 1.505 177.768 176.300 -0.061 0.000 1.144 125 D CA 0.189 54.129 54.000 -0.101 0.000 1.025 125 D CB 0.676 41.413 40.800 -0.104 0.000 1.085 125 D HN 0.651 nan 8.370 nan 0.000 0.506 126 T N -0.446 114.083 114.554 -0.041 0.000 2.881 126 T HA -0.214 4.161 4.350 0.042 0.000 0.270 126 T C 0.994 175.684 174.700 -0.017 0.000 1.068 126 T CA 1.168 63.251 62.100 -0.028 0.000 1.131 126 T CB -0.021 68.838 68.868 -0.015 0.000 0.871 126 T HN 0.348 nan 8.240 nan 0.000 0.479 127 D N 0.126 120.519 120.400 -0.011 0.000 2.535 127 D HA 0.161 4.826 4.640 0.042 0.000 0.229 127 D C 0.747 177.047 176.300 -0.000 0.000 1.238 127 D CA -0.610 53.388 54.000 -0.004 0.000 0.824 127 D CB -0.439 40.362 40.800 0.000 0.000 1.045 127 D HN 0.448 nan 8.370 nan 0.000 0.500 128 R N -0.364 120.136 120.500 0.001 0.000 4.000 128 R HA -0.234 4.131 4.340 0.042 0.000 0.362 128 R C 1.128 177.438 176.300 0.016 0.000 1.183 128 R CA 1.217 57.324 56.100 0.011 0.000 1.011 128 R CB -2.039 28.266 30.300 0.008 0.000 1.501 128 R HN 0.334 nan 8.270 nan 0.000 0.553 129 Q N 0.163 119.973 119.800 0.016 0.000 2.119 129 Q HA -0.088 4.277 4.340 0.042 0.000 0.201 129 Q C 1.954 177.983 176.000 0.049 0.000 0.972 129 Q CA 1.812 57.631 55.803 0.026 0.000 0.847 129 Q CB 0.154 28.910 28.738 0.029 0.000 0.903 129 Q HN 0.331 nan 8.270 nan 0.000 0.433 130 V N 0.891 120.834 119.914 0.049 0.000 2.407 130 V HA -0.221 3.924 4.120 0.042 0.000 0.245 130 V C 2.193 178.406 176.094 0.200 0.000 1.041 130 V CA 1.079 63.441 62.300 0.103 0.000 1.040 130 V CB -0.500 31.244 31.823 -0.132 0.000 0.671 130 V HN 0.287 nan 8.190 nan 0.000 0.455 131 L N 0.551 121.859 121.223 0.141 0.000 2.021 131 L HA -0.261 4.103 4.340 0.042 0.000 0.215 131 L C 2.100 178.922 176.870 -0.079 0.000 1.074 131 L CA 2.317 57.122 54.840 -0.059 0.000 0.760 131 L CB -0.679 41.371 42.059 -0.016 0.000 0.889 131 L HN 0.303 nan 8.230 nan 0.000 0.433 132 D N -0.492 119.899 120.400 -0.014 0.000 2.183 132 D HA -0.071 4.594 4.640 0.042 0.000 0.203 132 D C 2.202 178.484 176.300 -0.030 0.000 0.969 132 D CA 1.285 55.271 54.000 -0.024 0.000 0.842 132 D CB -0.138 40.655 40.800 -0.012 0.000 0.957 132 D HN 0.525 nan 8.370 nan 0.000 0.484 133 A N -0.176 122.643 122.820 -0.001 0.000 1.969 133 A HA -0.174 4.171 4.320 0.042 0.000 0.218 133 A C 1.562 179.010 177.584 -0.227 0.000 1.169 133 A CA 0.983 52.980 52.037 -0.068 0.000 0.635 133 A CB -0.719 18.282 19.000 0.002 0.000 0.810 133 A HN 0.251 nan 8.150 nan 0.000 0.445 134 Y N -1.142 119.036 120.300 -0.202 0.000 2.466 134 Y HA 0.160 4.736 4.550 0.043 0.000 0.272 134 Y C 0.609 176.394 175.900 -0.191 0.000 1.169 134 Y CA 0.138 58.028 58.100 -0.350 0.000 1.285 134 Y CB 0.183 38.235 38.460 -0.679 0.000 1.078 134 Y HN 0.439 nan 8.280 nan 0.000 0.523 135 D N 0.040 120.407 120.400 -0.056 0.000 2.723 135 D HA -0.167 4.498 4.640 0.042 0.000 0.236 135 D C -0.883 175.410 176.300 -0.011 0.000 1.138 135 D CA 0.282 54.265 54.000 -0.028 0.000 0.676 135 D CB -1.080 39.711 40.800 -0.015 0.000 1.069 135 D HN -0.031 nan 8.370 nan 0.000 0.430 136 V N 0.748 120.610 119.914 -0.087 0.000 2.546 136 V HA 0.437 4.582 4.120 0.042 0.000 0.284 136 V C 1.309 177.358 176.094 -0.074 0.000 1.050 136 V CA 0.264 62.495 62.300 -0.116 0.000 0.981 136 V CB 1.773 33.370 31.823 -0.377 0.000 0.990 136 V HN 0.246 nan 8.190 nan 0.000 0.474 137 S N 3.872 119.549 115.700 -0.039 0.000 3.049 137 S HA 0.315 4.809 4.470 0.042 0.000 0.182 137 S C -1.918 172.688 174.600 0.011 0.000 0.725 137 S CA -0.015 58.178 58.200 -0.011 0.000 0.811 137 S CB -0.166 63.030 63.200 -0.006 0.000 0.801 137 S HN 0.776 nan 8.310 nan 0.000 0.627 138 P HA 0.368 nan 4.420 nan 0.000 0.274 138 P C -1.332 175.993 177.300 0.042 0.000 1.237 138 P CA 0.031 63.155 63.100 0.040 0.000 0.793 138 P CB 0.545 32.262 31.700 0.029 0.000 0.977 139 L N 2.541 123.807 121.223 0.072 0.000 2.334 139 L HA 0.482 4.847 4.340 0.042 0.000 0.276 139 L C -2.064 174.842 176.870 0.060 0.000 1.014 139 L CA -2.351 52.529 54.840 0.067 0.000 0.815 139 L CB 1.941 44.028 42.059 0.048 0.000 1.268 139 L HN 0.284 nan 8.230 nan 0.000 0.428 140 P HA 0.251 nan 4.420 nan 0.000 0.277 140 P C -0.901 176.418 177.300 0.033 0.000 1.240 140 P CA -0.275 62.873 63.100 0.079 0.000 0.798 140 P CB 1.307 33.051 31.700 0.074 0.000 0.979 141 T N 0.894 115.478 114.554 0.051 0.000 2.893 141 T HA 0.515 4.890 4.350 0.042 0.000 0.293 141 T C -0.636 174.026 174.700 -0.062 0.000 1.027 141 T CA -0.276 61.776 62.100 -0.079 0.000 0.988 141 T CB 1.302 70.096 68.868 -0.124 0.000 1.043 141 T HN 0.294 nan 8.240 nan 0.000 0.461 142 T N 2.704 117.057 114.554 -0.336 0.000 2.861 142 T HA 0.655 5.030 4.350 0.042 0.000 0.287 142 T C -1.214 173.114 174.700 -0.620 0.000 1.003 142 T CA -0.500 61.374 62.100 -0.377 0.000 0.977 142 T CB 0.608 69.163 68.868 -0.522 0.000 0.996 142 T HN 0.346 nan 8.240 nan 0.000 0.448 143 F N 2.223 122.059 119.950 -0.191 0.000 2.467 143 F HA 0.540 5.092 4.527 0.041 0.000 0.336 143 F C -0.080 175.599 175.800 -0.200 0.000 1.123 143 F CA -1.169 56.761 58.000 -0.117 0.000 0.964 143 F CB 1.152 40.196 39.000 0.072 0.000 1.136 143 F HN 0.208 nan 8.300 nan 0.000 0.447 144 L N 5.414 126.597 121.223 -0.066 0.000 2.262 144 L HA 0.510 4.875 4.340 0.042 0.000 0.288 144 L C -0.559 176.331 176.870 0.033 0.000 1.035 144 L CA -0.309 54.485 54.840 -0.076 0.000 0.820 144 L CB 0.783 42.749 42.059 -0.155 0.000 1.204 144 L HN 0.547 nan 8.230 nan 0.000 0.424 145 I N 3.853 124.461 120.570 0.063 0.000 2.378 145 I HA 0.221 4.416 4.170 0.042 0.000 0.291 145 I C 0.385 176.536 176.117 0.056 0.000 0.992 145 I CA -0.436 60.911 61.300 0.079 0.000 1.154 145 I CB 1.522 39.583 38.000 0.101 0.000 1.315 145 I HN 0.706 nan 8.210 nan 0.000 0.448 146 N N 6.301 125.029 118.700 0.046 0.000 2.347 146 N HA 0.265 5.030 4.740 0.042 0.000 0.253 146 N C -2.195 173.336 175.510 0.035 0.000 1.274 146 N CA -1.399 51.674 53.050 0.037 0.000 0.941 146 N CB 0.583 39.089 38.487 0.031 0.000 1.200 146 N HN 0.198 nan 8.380 nan 0.000 0.514 147 P HA -0.084 nan 4.420 nan 0.000 0.222 147 P C 0.224 177.536 177.300 0.020 0.000 1.147 147 P CA 1.215 64.331 63.100 0.026 0.000 0.790 147 P CB 0.092 31.807 31.700 0.026 0.000 0.780 148 E N -1.355 118.856 120.200 0.019 0.000 2.482 148 E HA 0.168 4.543 4.350 0.042 0.000 0.196 148 E C 1.443 178.051 176.600 0.012 0.000 1.047 148 E CA 0.771 57.179 56.400 0.014 0.000 0.869 148 E CB -0.869 28.839 29.700 0.013 0.000 0.836 148 E HN 0.159 nan 8.360 nan 0.000 0.520 149 G N 0.575 109.386 108.800 0.019 0.000 2.132 149 G HA2 -0.233 3.752 3.960 0.042 0.000 0.228 149 G HA3 -0.233 3.752 3.960 0.042 0.000 0.228 149 G C -0.193 174.723 174.900 0.028 0.000 1.000 149 G CA -0.143 44.968 45.100 0.019 0.000 0.693 149 G HN 0.027 nan 8.290 nan 0.000 0.515 150 K N 0.473 120.892 120.400 0.033 0.000 2.182 150 K HA 0.596 4.941 4.320 0.042 0.000 0.262 150 K C 0.325 176.960 176.600 0.058 0.000 0.957 150 K CA -0.869 55.439 56.287 0.036 0.000 0.842 150 K CB 2.516 35.031 32.500 0.024 0.000 1.099 150 K HN 0.098 nan 8.250 nan 0.000 0.438 151 V N 3.518 123.478 119.914 0.077 0.000 2.446 151 V HA -0.031 4.114 4.120 0.042 0.000 0.276 151 V C 1.508 177.644 176.094 0.071 0.000 1.030 151 V CA -0.042 62.327 62.300 0.116 0.000 1.033 151 V CB 0.432 32.366 31.823 0.185 0.000 0.993 151 V HN 0.684 nan 8.190 nan 0.000 0.477 152 V N 2.041 121.984 119.914 0.047 0.000 3.431 152 V HA 0.418 4.563 4.120 0.042 0.000 0.253 152 V C 0.518 176.606 176.094 -0.010 0.000 1.184 152 V CA 0.529 62.840 62.300 0.018 0.000 1.104 152 V CB -0.144 31.686 31.823 0.013 0.000 0.799 152 V HN 0.737 nan 8.190 nan 0.000 0.462 153 K N -0.005 120.374 120.400 -0.036 0.000 2.542 153 K HA 0.681 5.026 4.320 0.042 0.000 0.259 153 K C -2.036 174.457 176.600 -0.178 0.000 0.932 153 K CA -0.522 55.696 56.287 -0.115 0.000 0.820 153 K CB 2.970 35.368 32.500 -0.170 0.000 1.345 153 K HN -0.001 nan 8.250 nan 0.000 0.432 154 V N 3.133 122.906 119.914 -0.236 0.000 2.604 154 V HA 0.562 4.707 4.120 0.042 0.000 0.305 154 V C -1.009 174.845 176.094 -0.399 0.000 1.043 154 V CA -0.836 61.230 62.300 -0.391 0.000 0.888 154 V CB 1.831 33.463 31.823 -0.318 0.000 0.995 154 V HN 0.535 nan 8.190 nan 0.000 0.429 155 V N 3.028 122.655 119.914 -0.479 0.000 2.482 155 V HA 0.448 4.593 4.120 0.042 0.000 0.295 155 V C -0.073 175.855 176.094 -0.277 0.000 1.026 155 V CA -0.346 61.744 62.300 -0.351 0.000 0.856 155 V CB 2.082 33.658 31.823 -0.412 0.000 1.001 155 V HN 0.927 nan 8.190 nan 0.000 0.424 156 T N 3.770 118.216 114.554 -0.180 0.000 2.767 156 T HA 0.776 5.151 4.350 0.042 0.000 0.284 156 T C 0.355 175.024 174.700 -0.051 0.000 0.973 156 T CA 0.456 62.484 62.100 -0.119 0.000 0.996 156 T CB 1.266 70.073 68.868 -0.101 0.000 0.927 156 T HN 1.531 nan 8.240 nan 0.000 0.456 157 G N 1.827 110.615 108.800 -0.022 0.000 2.541 157 G HA2 -0.012 3.973 3.960 0.042 0.000 0.686 157 G HA3 -0.012 3.973 3.960 0.042 0.000 0.686 157 G C -0.189 174.737 174.900 0.043 0.000 1.286 157 G CA -0.688 44.423 45.100 0.018 0.000 0.894 157 G HN 0.818 nan 8.290 nan 0.000 0.575 158 T N 0.249 114.842 114.554 0.065 0.000 2.900 158 T HA 0.536 4.911 4.350 0.042 0.000 0.307 158 T C 0.762 175.534 174.700 0.120 0.000 1.065 158 T CA 0.523 62.678 62.100 0.091 0.000 1.105 158 T CB -0.056 68.869 68.868 0.096 0.000 0.979 158 T HN 0.527 nan 8.240 nan 0.000 0.544 159 M N 3.581 123.277 119.600 0.160 0.000 2.321 159 M HA 0.317 4.822 4.480 0.042 0.000 0.315 159 M C 0.642 177.054 176.300 0.187 0.000 1.052 159 M CA -0.971 54.438 55.300 0.182 0.000 0.936 159 M CB 2.146 34.904 32.600 0.262 0.000 1.639 159 M HN 0.743 nan 8.290 nan 0.000 0.433 160 T N -2.178 112.415 114.554 0.064 0.000 2.813 160 T HA 0.128 4.503 4.350 0.042 0.000 0.297 160 T C 0.895 175.485 174.700 -0.183 0.000 1.036 160 T CA -0.379 61.678 62.100 -0.072 0.000 1.044 160 T CB 1.146 69.935 68.868 -0.131 0.000 0.993 160 T HN 0.856 nan 8.240 nan 0.000 0.535 161 E N 0.167 120.059 120.200 -0.513 0.000 2.110 161 E HA -0.150 4.225 4.350 0.042 0.000 0.193 161 E C 2.238 178.725 176.600 -0.188 0.000 0.988 161 E CA 1.143 57.331 56.400 -0.354 0.000 0.804 161 E CB -0.298 29.094 29.700 -0.513 0.000 0.745 161 E HN 0.717 nan 8.360 nan 0.000 0.458 162 S N -0.271 115.301 115.700 -0.214 0.000 2.370 162 S HA -0.177 4.318 4.470 0.042 0.000 0.226 162 S C 1.955 176.447 174.600 -0.180 0.000 1.033 162 S CA 1.424 59.526 58.200 -0.163 0.000 1.011 162 S CB -0.126 62.977 63.200 -0.162 0.000 0.852 162 S HN 0.278 nan 8.310 nan 0.000 0.457 163 M N 0.348 119.782 119.600 -0.276 0.000 2.132 163 M HA -0.021 4.484 4.480 0.042 0.000 0.263 163 M C 2.049 177.832 176.300 -0.861 0.000 1.065 163 M CA 1.427 56.374 55.300 -0.589 0.000 1.122 163 M CB -0.494 31.811 32.600 -0.492 0.000 1.365 163 M HN 0.335 nan 8.290 nan 0.000 0.411 164 I N -0.881 119.469 120.570 -0.368 0.000 2.226 164 I HA -0.344 3.850 4.170 0.042 0.000 0.245 164 I C 2.706 178.738 176.117 -0.142 0.000 1.100 164 I CA 1.224 62.448 61.300 -0.126 0.000 1.374 164 I CB -0.767 37.216 38.000 -0.028 0.000 1.057 164 I HN 0.399 nan 8.210 nan 0.000 0.413 165 H N 1.462 120.438 119.070 -0.157 0.000 2.290 165 H HA -0.217 4.364 4.556 0.042 0.000 0.298 165 H C 1.692 176.981 175.328 -0.066 0.000 1.087 165 H CA 2.270 58.308 56.048 -0.018 0.000 1.291 165 H CB -0.058 29.724 29.762 0.035 0.000 1.369 165 H HN 0.305 nan 8.280 nan 0.000 0.492 166 D N 0.050 120.456 120.400 0.010 0.000 2.104 166 D HA -0.168 4.497 4.640 0.042 0.000 0.194 166 D C 2.223 178.548 176.300 0.042 0.000 0.994 166 D CA 1.010 55.017 54.000 0.011 0.000 0.830 166 D CB -0.632 40.139 40.800 -0.048 0.000 0.959 166 D HN 0.440 nan 8.370 nan 0.000 0.452 167 Y N 0.447 120.736 120.300 -0.019 0.000 2.224 167 Y HA -0.048 4.526 4.550 0.040 0.000 0.289 167 Y C 2.507 178.349 175.900 -0.096 0.000 1.146 167 Y CA 0.461 58.556 58.100 -0.009 0.000 1.182 167 Y CB -0.821 37.704 38.460 0.108 0.000 0.983 167 Y HN 0.018 nan 8.280 nan 0.000 0.524 168 M N -0.595 118.894 119.600 -0.184 0.000 2.200 168 M HA -0.189 4.316 4.480 0.042 0.000 0.265 168 M C 1.810 177.795 176.300 -0.527 0.000 1.066 168 M CA 1.397 56.339 55.300 -0.596 0.000 1.127 168 M CB -0.555 31.141 32.600 -1.507 0.000 1.379 168 M HN 0.270 nan 8.290 nan 0.000 0.420 169 N N 0.548 119.017 118.700 -0.385 0.000 2.205 169 N HA -0.181 4.583 4.740 0.042 0.000 0.186 169 N C 1.596 177.123 175.510 0.029 0.000 1.015 169 N CA 0.737 53.786 53.050 -0.001 0.000 0.862 169 N CB -0.040 38.508 38.487 0.101 0.000 0.986 169 N HN 0.130 nan 8.380 nan 0.000 0.429 170 L N 1.277 122.514 121.223 0.024 0.000 2.083 170 L HA -0.060 4.305 4.340 0.042 0.000 0.209 170 L C 1.594 178.485 176.870 0.035 0.000 1.083 170 L CA 1.489 56.358 54.840 0.048 0.000 0.752 170 L CB -0.221 41.881 42.059 0.071 0.000 0.899 170 L HN 0.289 nan 8.230 nan 0.000 0.433 171 I N -3.064 117.518 120.570 0.021 0.000 4.018 171 I HA 0.149 4.344 4.170 0.042 0.000 0.337 171 I C 0.668 176.806 176.117 0.035 0.000 1.327 171 I CA -0.520 60.797 61.300 0.029 0.000 1.100 171 I CB -0.458 37.562 38.000 0.035 0.000 1.025 171 I HN 0.077 nan 8.210 nan 0.000 0.396 172 K N 3.359 123.783 120.400 0.040 0.000 2.382 172 K HA 0.375 4.720 4.320 0.042 0.000 0.275 172 K C -2.220 174.414 176.600 0.056 0.000 1.009 172 K CA -1.249 55.078 56.287 0.068 0.000 0.970 172 K CB -0.195 32.383 32.500 0.129 0.000 0.934 172 K HN -0.002 nan 8.250 nan 0.000 0.479 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.122 63.100 0.036 0.000 0.800 173 P CB 0.000 31.718 31.700 0.030 0.000 0.726