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 3bbo_1_I DATA FIRST_RESID 42 DATA SEQUENCE KESRIGKQPI AVPSNVTIAL EGQDLKVKGP LGELALTYPR EVELTKEESG DATA SEQUENCE FLRVKKTVET RRANQMHGLF RTLTDNMVVG VSKGFEKKLI LVGVGYRATV DATA SEQUENCE DGKELVLNLG FSHPVKMQIP DSLKVKVEEN TRITVSGYDK SEIGQFAATV DATA SEQUENCE RKWRPPEPYK GKGVKYSDEI VRRKEGKAGK KK 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 42 K HA 0.000 nan 4.320 nan 0.000 0.191 42 K C 0.000 176.595 176.600 -0.008 0.000 0.988 42 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 42 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 43 E N 2.956 123.150 120.200 -0.009 0.000 2.653 43 E HA 0.076 4.427 4.350 0.000 0.000 0.264 43 E C -0.278 176.316 176.600 -0.010 0.000 0.949 43 E CA 0.510 56.904 56.400 -0.010 0.000 0.953 43 E CB 0.204 29.898 29.700 -0.011 0.000 0.925 43 E HN 0.244 nan 8.360 nan 0.000 0.475 44 S N 2.042 117.736 115.700 -0.010 0.000 2.546 44 S HA 0.211 4.681 4.470 0.000 0.000 0.265 44 S C 0.524 175.117 174.600 -0.012 0.000 1.190 44 S CA -0.732 57.461 58.200 -0.010 0.000 1.014 44 S CB 0.619 63.814 63.200 -0.010 0.000 1.087 44 S HN 0.558 nan 8.310 nan 0.000 0.525 45 R N -0.083 120.409 120.500 -0.013 0.000 2.553 45 R HA 0.436 4.777 4.340 0.000 0.000 0.263 45 R C -0.259 176.031 176.300 -0.016 0.000 1.066 45 R CA -0.572 55.519 56.100 -0.016 0.000 1.135 45 R CB 0.101 30.390 30.300 -0.018 0.000 1.148 45 R HN 0.530 nan 8.270 nan 0.000 0.558 46 I N 0.441 120.999 120.570 -0.019 0.000 3.003 46 I HA 0.065 4.236 4.170 0.000 0.000 0.294 46 I C 0.727 176.836 176.117 -0.012 0.000 1.237 46 I CA 0.829 62.119 61.300 -0.016 0.000 1.417 46 I CB 0.538 38.523 38.000 -0.025 0.000 1.340 46 I HN 0.715 nan 8.210 nan 0.000 0.594 47 G N 4.878 113.677 108.800 -0.002 0.000 2.684 47 G HA2 0.300 4.261 3.960 0.000 0.000 0.289 47 G HA3 0.300 4.261 3.960 0.000 0.000 0.289 47 G C -1.173 173.736 174.900 0.015 0.000 1.416 47 G CA -0.705 44.395 45.100 0.001 0.000 1.235 47 G HN 0.595 nan 8.290 nan 0.000 0.576 48 K N 1.149 121.562 120.400 0.021 0.000 2.202 48 K HA 0.393 4.713 4.320 0.000 0.000 0.264 48 K C -0.463 176.147 176.600 0.016 0.000 1.010 48 K CA -0.273 56.037 56.287 0.038 0.000 0.940 48 K CB 0.672 33.204 32.500 0.053 0.000 0.983 48 K HN 0.344 nan 8.250 nan 0.000 0.475 49 Q N 3.509 123.325 119.800 0.027 0.000 2.508 49 Q HA 0.275 4.615 4.340 0.000 0.000 0.247 49 Q C -2.454 173.563 176.000 0.028 0.000 1.047 49 Q CA -1.785 54.032 55.803 0.023 0.000 0.783 49 Q CB 1.364 30.123 28.738 0.035 0.000 1.172 49 Q HN 0.401 nan 8.270 nan 0.000 0.515 50 P HA -0.026 nan 4.420 nan 0.000 0.252 50 P C -0.841 176.520 177.300 0.101 0.000 1.183 50 P CA 0.509 63.607 63.100 -0.004 0.000 0.973 50 P CB 0.264 31.861 31.700 -0.171 0.000 0.990 51 I N 3.362 124.014 120.570 0.136 0.000 2.563 51 I HA 0.614 4.784 4.170 0.000 0.000 0.276 51 I C -0.034 176.170 176.117 0.145 0.000 1.074 51 I CA -0.791 60.590 61.300 0.135 0.000 1.124 51 I CB 0.838 38.897 38.000 0.098 0.000 1.225 51 I HN 0.218 nan 8.210 nan 0.000 0.482 52 A N 4.438 127.357 122.820 0.165 0.000 2.565 52 A HA 0.632 4.952 4.320 0.000 0.000 0.298 52 A C -0.406 177.174 177.584 -0.006 0.000 1.062 52 A CA -0.619 51.469 52.037 0.085 0.000 0.723 52 A CB 1.585 20.650 19.000 0.109 0.000 1.282 52 A HN 0.705 nan 8.150 nan 0.000 0.400 53 V N 1.481 121.367 119.914 -0.046 0.000 3.706 53 V HA -0.126 3.994 4.120 0.000 0.000 0.528 53 V C -2.233 173.829 176.094 -0.053 0.000 0.682 53 V CA 0.454 62.704 62.300 -0.083 0.000 2.086 53 V CB -0.523 31.195 31.823 -0.176 0.000 2.492 53 V HN 1.319 nan 8.190 nan 0.000 0.516 54 P HA -0.065 nan 4.420 nan 0.000 0.264 54 P C 0.544 177.819 177.300 -0.042 0.000 1.139 54 P CA 1.410 64.485 63.100 -0.040 0.000 0.754 54 P CB 0.232 31.916 31.700 -0.026 0.000 0.737 55 S N 2.543 118.215 115.700 -0.046 0.000 2.894 55 S HA -0.048 4.423 4.470 0.000 0.000 0.231 55 S C 1.117 175.701 174.600 -0.028 0.000 0.971 55 S CA 0.339 58.514 58.200 -0.040 0.000 1.005 55 S CB -1.443 61.732 63.200 -0.042 0.000 0.799 55 S HN 0.389 nan 8.310 nan 0.000 0.527 56 N N 0.189 118.873 118.700 -0.026 0.000 2.585 56 N HA -0.029 4.712 4.740 0.000 0.000 0.188 56 N C 0.010 175.510 175.510 -0.016 0.000 1.102 56 N CA 0.409 53.446 53.050 -0.023 0.000 0.920 56 N CB 0.267 38.737 38.487 -0.028 0.000 0.963 56 N HN 0.279 nan 8.380 nan 0.000 0.447 57 V N 0.261 120.167 119.914 -0.012 0.000 2.612 57 V HA 0.224 4.344 4.120 0.000 0.000 0.301 57 V C -0.880 175.211 176.094 -0.005 0.000 1.059 57 V CA -0.555 61.744 62.300 -0.002 0.000 0.886 57 V CB 1.923 33.750 31.823 0.007 0.000 1.007 57 V HN -0.146 nan 8.190 nan 0.000 0.426 58 T N 7.749 122.301 114.554 -0.003 0.000 2.794 58 T HA 0.660 5.010 4.350 0.000 0.000 0.280 58 T C -0.283 174.414 174.700 -0.005 0.000 0.987 58 T CA -0.484 61.611 62.100 -0.009 0.000 0.993 58 T CB 0.614 69.475 68.868 -0.011 0.000 0.939 58 T HN 0.848 nan 8.240 nan 0.000 0.449 59 I N 2.067 122.630 120.570 -0.012 0.000 2.498 59 I HA 0.880 5.050 4.170 0.000 0.000 0.301 59 I C -0.376 175.728 176.117 -0.022 0.000 0.984 59 I CA -1.212 60.079 61.300 -0.015 0.000 1.204 59 I CB 1.821 39.808 38.000 -0.022 0.000 1.362 59 I HN 0.691 nan 8.210 nan 0.000 0.471 60 A N 6.502 129.307 122.820 -0.025 0.000 2.768 60 A HA 0.582 4.902 4.320 0.000 0.000 0.299 60 A C -1.189 176.373 177.584 -0.038 0.000 1.171 60 A CA -0.373 51.647 52.037 -0.028 0.000 0.759 60 A CB 0.725 19.715 19.000 -0.018 0.000 1.267 60 A HN 0.705 nan 8.150 nan 0.000 0.421 61 L N 1.261 122.451 121.223 -0.055 0.000 2.334 61 L HA 0.674 5.014 4.340 0.000 0.000 0.277 61 L C 0.638 177.475 176.870 -0.055 0.000 1.075 61 L CA 0.471 55.267 54.840 -0.072 0.000 0.804 61 L CB 0.940 42.932 42.059 -0.113 0.000 1.174 61 L HN 0.787 nan 8.230 nan 0.000 0.438 62 E N 2.611 122.781 120.200 -0.050 0.000 3.100 62 E HA 0.375 4.725 4.350 0.000 0.000 0.191 62 E C -0.144 176.432 176.600 -0.040 0.000 1.097 62 E CA 0.264 56.641 56.400 -0.038 0.000 1.339 62 E CB 0.687 30.372 29.700 -0.025 0.000 1.330 62 E HN 0.675 nan 8.360 nan 0.000 0.511 63 G N 1.086 109.863 108.800 -0.038 0.000 2.618 63 G HA2 0.294 4.254 3.960 0.000 0.000 0.289 63 G HA3 0.294 4.254 3.960 0.000 0.000 0.289 63 G C -0.890 173.992 174.900 -0.030 0.000 1.493 63 G CA -0.601 44.478 45.100 -0.035 0.000 1.133 63 G HN 0.019 nan 8.290 nan 0.000 0.578 64 Q N -0.083 119.686 119.800 -0.052 0.000 2.435 64 Q HA -0.220 4.120 4.340 0.000 0.000 0.286 64 Q C -0.207 175.815 176.000 0.038 0.000 1.229 64 Q CA 1.836 57.621 55.803 -0.030 0.000 0.884 64 Q CB -0.930 27.803 28.738 -0.008 0.000 1.245 64 Q HN 0.815 nan 8.270 nan 0.000 0.488 65 D N -0.888 119.515 120.400 0.005 0.000 2.474 65 D HA 0.262 4.902 4.640 0.000 0.000 0.234 65 D C -1.378 174.924 176.300 0.004 0.000 1.323 65 D CA -0.344 53.693 54.000 0.061 0.000 0.915 65 D CB 0.397 41.223 40.800 0.042 0.000 1.487 65 D HN 0.245 nan 8.370 nan 0.000 0.524 66 L N 2.562 123.770 121.223 -0.026 0.000 2.349 66 L HA 0.486 4.826 4.340 0.000 0.000 0.275 66 L C -0.417 176.464 176.870 0.018 0.000 1.115 66 L CA -0.403 54.398 54.840 -0.066 0.000 0.820 66 L CB 0.461 42.403 42.059 -0.195 0.000 1.135 66 L HN 0.127 nan 8.230 nan 0.000 0.445 67 K N 4.586 124.987 120.400 0.002 0.000 2.185 67 K HA 0.470 4.790 4.320 0.000 0.000 0.269 67 K C -1.098 175.514 176.600 0.020 0.000 0.987 67 K CA -0.524 55.773 56.287 0.018 0.000 0.865 67 K CB 2.080 34.584 32.500 0.006 0.000 1.090 67 K HN 0.374 nan 8.250 nan 0.000 0.450 68 V N 3.676 123.611 119.914 0.036 0.000 2.448 68 V HA 0.400 4.520 4.120 0.000 0.000 0.295 68 V C 0.035 176.152 176.094 0.039 0.000 1.025 68 V CA -0.794 61.530 62.300 0.040 0.000 0.859 68 V CB 1.686 33.547 31.823 0.064 0.000 0.988 68 V HN 0.629 nan 8.190 nan 0.000 0.431 69 K N 2.132 122.551 120.400 0.032 0.000 2.279 69 K HA 0.968 5.288 4.320 0.000 0.000 0.238 69 K C -0.023 176.599 176.600 0.036 0.000 1.084 69 K CA -0.656 55.651 56.287 0.033 0.000 0.885 69 K CB 2.414 34.926 32.500 0.019 0.000 1.319 69 K HN 0.945 nan 8.250 nan 0.000 0.494 70 G N -0.175 108.647 108.800 0.036 0.000 2.315 70 G HA2 0.114 4.074 3.960 0.000 0.000 0.294 70 G HA3 0.114 4.074 3.960 0.000 0.000 0.294 70 G C -2.561 172.354 174.900 0.024 0.000 1.300 70 G CA -0.808 44.306 45.100 0.024 0.000 0.843 70 G HN 0.348 nan 8.290 nan 0.000 0.527 71 P HA 0.058 nan 4.420 nan 0.000 0.226 71 P C 1.345 178.649 177.300 0.007 0.000 1.153 71 P CA 0.662 63.760 63.100 -0.002 0.000 0.777 71 P CB 0.339 32.025 31.700 -0.024 0.000 0.794 72 L N -1.023 120.210 121.223 0.016 0.000 2.194 72 L HA 0.370 4.710 4.340 0.000 0.000 0.197 72 L C 1.749 178.796 176.870 0.295 0.000 1.106 72 L CA 1.843 56.705 54.840 0.036 0.000 0.785 72 L CB -1.360 40.584 42.059 -0.191 0.000 0.960 72 L HN 0.073 nan 8.230 nan 0.000 0.465 73 G N -1.916 107.111 108.800 0.380 0.000 2.753 73 G HA2 0.546 4.506 3.960 0.000 0.000 0.303 73 G HA3 0.546 4.506 3.960 0.000 0.000 0.303 73 G C -1.579 173.396 174.900 0.125 0.000 1.242 73 G CA -0.466 44.791 45.100 0.263 0.000 0.810 73 G HN 0.007 nan 8.290 nan 0.000 0.515 74 E N -0.388 119.826 120.200 0.023 0.000 2.246 74 E HA 0.530 4.880 4.350 0.000 0.000 0.266 74 E C -1.408 175.183 176.600 -0.015 0.000 0.880 74 E CA -0.559 55.850 56.400 0.016 0.000 0.762 74 E CB 2.484 32.186 29.700 0.004 0.000 1.180 74 E HN 0.146 nan 8.360 nan 0.000 0.416 75 L N 1.621 122.856 121.223 0.020 0.000 2.322 75 L HA 0.826 5.166 4.340 0.000 0.000 0.269 75 L C -0.453 176.437 176.870 0.033 0.000 1.012 75 L CA -0.720 54.130 54.840 0.017 0.000 0.815 75 L CB 1.777 43.869 42.059 0.055 0.000 1.295 75 L HN 0.644 nan 8.230 nan 0.000 0.438 76 A N 2.408 125.247 122.820 0.032 0.000 2.455 76 A HA 0.895 5.215 4.320 0.000 0.000 0.300 76 A C -1.503 176.116 177.584 0.058 0.000 1.040 76 A CA -0.384 51.684 52.037 0.050 0.000 0.697 76 A CB 1.145 20.162 19.000 0.028 0.000 1.265 76 A HN 0.564 nan 8.150 nan 0.000 0.407 77 L N 1.329 122.621 121.223 0.114 0.000 2.422 77 L HA 0.564 4.904 4.340 0.000 0.000 0.264 77 L C -0.306 176.633 176.870 0.115 0.000 0.984 77 L CA -0.674 54.202 54.840 0.060 0.000 0.819 77 L CB 2.734 44.792 42.059 -0.002 0.000 1.330 77 L HN 0.697 nan 8.230 nan 0.000 0.410 78 T N 0.942 115.487 114.554 -0.015 0.000 2.806 78 T HA 0.543 4.894 4.350 0.000 0.000 0.290 78 T C -0.987 173.672 174.700 -0.068 0.000 0.966 78 T CA -0.160 61.969 62.100 0.047 0.000 1.060 78 T CB 0.443 69.318 68.868 0.011 0.000 0.927 78 T HN 0.132 nan 8.240 nan 0.000 0.485 79 Y N 3.264 123.519 120.300 -0.075 0.000 2.429 79 Y HA 0.447 4.997 4.550 0.000 0.000 0.342 79 Y C -1.837 173.975 175.900 -0.146 0.000 1.004 79 Y CA -2.726 55.281 58.100 -0.156 0.000 1.075 79 Y CB 0.966 39.199 38.460 -0.378 0.000 1.214 79 Y HN 0.443 nan 8.280 nan 0.000 0.455 80 P HA 0.167 nan 4.420 nan 0.000 0.274 80 P C -0.111 177.180 177.300 -0.014 0.000 1.260 80 P CA -0.421 62.704 63.100 0.042 0.000 0.793 80 P CB 1.471 33.251 31.700 0.132 0.000 1.048 81 R N -0.192 120.316 120.500 0.013 0.000 2.696 81 R HA 0.029 4.369 4.340 0.000 0.000 0.218 81 R C 0.458 176.770 176.300 0.020 0.000 1.202 81 R CA -0.175 55.924 56.100 -0.002 0.000 1.043 81 R CB -0.081 30.224 30.300 0.009 0.000 1.292 81 R HN 0.446 nan 8.270 nan 0.000 0.521 82 E N -1.980 118.234 120.200 0.023 0.000 3.547 82 E HA -0.179 4.172 4.350 0.000 0.000 0.300 82 E C -0.757 175.875 176.600 0.054 0.000 0.857 82 E CA 1.223 57.651 56.400 0.046 0.000 1.039 82 E CB -2.109 27.635 29.700 0.073 0.000 1.524 82 E HN 0.378 nan 8.360 nan 0.000 0.457 83 V N -2.399 117.519 119.914 0.006 0.000 3.049 83 V HA 0.783 4.903 4.120 0.000 0.000 0.309 83 V C -0.208 175.840 176.094 -0.076 0.000 1.148 83 V CA -0.731 61.560 62.300 -0.015 0.000 0.990 83 V CB 2.597 34.385 31.823 -0.059 0.000 1.039 83 V HN 0.187 nan 8.190 nan 0.000 0.430 84 E N 3.664 123.827 120.200 -0.062 0.000 2.336 84 E HA 0.861 5.212 4.350 0.000 0.000 0.267 84 E C -1.546 174.992 176.600 -0.103 0.000 0.906 84 E CA -1.098 55.255 56.400 -0.079 0.000 0.781 84 E CB 3.268 32.947 29.700 -0.037 0.000 1.261 84 E HN 0.865 nan 8.360 nan 0.000 0.436 85 L N 1.410 122.561 121.223 -0.119 0.000 2.526 85 L HA 0.539 4.880 4.340 0.000 0.000 0.263 85 L C -1.525 175.288 176.870 -0.095 0.000 0.943 85 L CA -0.152 54.612 54.840 -0.126 0.000 0.859 85 L CB 2.377 44.306 42.059 -0.217 0.000 1.313 85 L HN 1.018 nan 8.230 nan 0.000 0.406 86 T N 0.055 114.572 114.554 -0.062 0.000 2.883 86 T HA 0.403 4.754 4.350 0.000 0.000 0.296 86 T C -0.972 173.711 174.700 -0.029 0.000 1.117 86 T CA -0.906 61.168 62.100 -0.043 0.000 1.006 86 T CB 1.978 70.831 68.868 -0.025 0.000 1.191 86 T HN 0.607 nan 8.240 nan 0.000 0.508 87 K N 1.670 122.055 120.400 -0.025 0.000 2.266 87 K HA 0.211 4.532 4.320 0.000 0.000 0.274 87 K C -0.128 176.468 176.600 -0.006 0.000 1.090 87 K CA -0.499 55.778 56.287 -0.017 0.000 0.925 87 K CB 0.374 32.858 32.500 -0.026 0.000 1.225 87 K HN 0.515 nan 8.250 nan 0.000 0.458 88 E N 2.725 122.933 120.200 0.013 0.000 2.418 88 E HA -0.081 4.270 4.350 0.000 0.000 0.261 88 E C 0.395 176.994 176.600 -0.002 0.000 1.070 88 E CA 0.291 56.704 56.400 0.023 0.000 0.931 88 E CB 0.800 30.541 29.700 0.069 0.000 0.954 88 E HN 0.561 nan 8.360 nan 0.000 0.439 89 E N 0.332 120.531 120.200 -0.001 0.000 2.285 89 E HA -0.105 4.245 4.350 0.000 0.000 0.194 89 E C 1.809 178.389 176.600 -0.034 0.000 0.997 89 E CA 0.946 57.335 56.400 -0.018 0.000 0.845 89 E CB -0.104 29.591 29.700 -0.009 0.000 0.782 89 E HN 0.513 nan 8.360 nan 0.000 0.491 90 S N -0.523 115.169 115.700 -0.014 0.000 2.368 90 S HA 0.009 4.479 4.470 0.000 0.000 0.225 90 S C 1.645 176.125 174.600 -0.200 0.000 1.030 90 S CA 0.756 58.937 58.200 -0.032 0.000 0.999 90 S CB -0.230 63.030 63.200 0.099 0.000 0.844 90 S HN 0.331 nan 8.310 nan 0.000 0.459 91 G N 0.237 108.886 108.800 -0.252 0.000 2.330 91 G HA2 0.103 4.063 3.960 0.000 0.000 0.125 91 G HA3 0.103 4.063 3.960 0.000 0.000 0.125 91 G C -0.574 173.882 174.900 -0.740 0.000 1.060 91 G CA -0.633 44.195 45.100 -0.453 0.000 0.743 91 G HN 0.358 nan 8.290 nan 0.000 0.480 92 F N -0.183 119.767 119.950 0.001 0.000 2.588 92 F HA 0.513 5.040 4.527 0.000 0.000 0.314 92 F C 0.129 175.928 175.800 -0.001 0.000 1.134 92 F CA -1.420 56.582 58.000 0.004 0.000 0.961 92 F CB 1.676 40.682 39.000 0.009 0.000 1.239 92 F HN 0.057 nan 8.300 nan 0.000 0.448 93 L N 4.703 126.043 121.223 0.194 0.000 2.597 93 L HA 0.214 4.554 4.340 0.000 0.000 0.271 93 L C 0.020 176.941 176.870 0.084 0.000 1.157 93 L CA 0.387 55.284 54.840 0.094 0.000 0.928 93 L CB -0.145 41.955 42.059 0.069 0.000 1.216 93 L HN 0.728 nan 8.230 nan 0.000 0.481 94 R N 4.014 124.546 120.500 0.053 0.000 2.536 94 R HA 0.700 5.041 4.340 0.000 0.000 0.279 94 R C -1.531 174.766 176.300 -0.005 0.000 1.001 94 R CA -0.432 55.692 56.100 0.041 0.000 1.027 94 R CB 1.551 31.879 30.300 0.047 0.000 1.096 94 R HN 0.455 nan 8.270 nan 0.000 0.502 95 V N 3.394 123.307 119.914 -0.001 0.000 2.852 95 V HA 0.508 4.628 4.120 0.000 0.000 0.300 95 V C -1.602 174.515 176.094 0.038 0.000 1.205 95 V CA -0.622 61.643 62.300 -0.058 0.000 0.940 95 V CB 1.993 33.700 31.823 -0.192 0.000 1.047 95 V HN 0.878 nan 8.190 nan 0.000 0.429 96 K N 4.328 124.769 120.400 0.068 0.000 2.378 96 K HA 0.719 5.039 4.320 0.000 0.000 0.244 96 K C -1.269 175.470 176.600 0.231 0.000 1.039 96 K CA -1.094 55.303 56.287 0.184 0.000 0.863 96 K CB 2.664 35.224 32.500 0.101 0.000 1.326 96 K HN 0.777 nan 8.250 nan 0.000 0.460 97 K N -1.353 119.185 120.400 0.231 0.000 2.395 97 K HA 0.361 4.681 4.320 0.000 0.000 0.245 97 K C 0.626 177.287 176.600 0.102 0.000 1.017 97 K CA -0.728 55.672 56.287 0.189 0.000 0.852 97 K CB 1.594 34.212 32.500 0.197 0.000 1.311 97 K HN 0.642 nan 8.250 nan 0.000 0.452 98 T N -1.827 112.779 114.554 0.086 0.000 2.668 98 T HA -0.002 4.348 4.350 0.000 0.000 0.258 98 T C 1.200 175.925 174.700 0.042 0.000 1.051 98 T CA 1.196 63.330 62.100 0.056 0.000 1.155 98 T CB -0.530 68.369 68.868 0.052 0.000 0.864 98 T HN 0.551 nan 8.240 nan 0.000 0.413 99 V N -1.901 118.037 119.914 0.040 0.000 3.164 99 V HA 0.668 4.788 4.120 0.000 0.000 0.313 99 V C -0.477 175.627 176.094 0.016 0.000 1.188 99 V CA -1.187 61.127 62.300 0.024 0.000 1.058 99 V CB 2.096 33.931 31.823 0.020 0.000 1.110 99 V HN 0.109 nan 8.190 nan 0.000 0.453 100 E N 1.091 121.293 120.200 0.003 0.000 2.336 100 E HA 0.228 4.578 4.350 0.000 0.000 0.214 100 E C 0.323 176.919 176.600 -0.008 0.000 1.144 100 E CA 0.055 56.449 56.400 -0.010 0.000 1.294 100 E CB 0.258 29.948 29.700 -0.016 0.000 1.263 100 E HN 0.812 nan 8.360 nan 0.000 0.439 101 T N -0.104 114.451 114.554 0.002 0.000 2.882 101 T HA 0.115 4.465 4.350 0.000 0.000 0.287 101 T C 1.264 175.963 174.700 -0.002 0.000 1.014 101 T CA -0.346 61.756 62.100 0.002 0.000 1.049 101 T CB 1.189 70.062 68.868 0.010 0.000 1.001 101 T HN 0.175 nan 8.240 nan 0.000 0.525 102 R N 1.330 121.827 120.500 -0.004 0.000 2.193 102 R HA -0.022 4.318 4.340 0.000 0.000 0.229 102 R C 1.907 178.204 176.300 -0.005 0.000 1.110 102 R CA 1.004 57.099 56.100 -0.008 0.000 0.988 102 R CB 0.009 30.304 30.300 -0.008 0.000 0.871 102 R HN 0.447 nan 8.270 nan 0.000 0.458 103 R N -0.287 120.215 120.500 0.003 0.000 2.161 103 R HA 0.067 4.407 4.340 0.000 0.000 0.213 103 R C 1.995 178.305 176.300 0.017 0.000 1.055 103 R CA 1.040 57.144 56.100 0.007 0.000 0.996 103 R CB -0.468 29.840 30.300 0.013 0.000 0.901 103 R HN 0.238 nan 8.270 nan 0.000 0.456 104 A N 1.740 124.576 122.820 0.026 0.000 1.930 104 A HA -0.171 4.150 4.320 0.000 0.000 0.217 104 A C 1.696 179.311 177.584 0.052 0.000 1.175 104 A CA 1.524 53.593 52.037 0.053 0.000 0.627 104 A CB -0.487 18.542 19.000 0.050 0.000 0.815 104 A HN 0.298 nan 8.150 nan 0.000 0.443 105 N N 0.174 118.881 118.700 0.012 0.000 2.289 105 N HA -0.130 4.610 4.740 0.000 0.000 0.184 105 N C 1.700 177.205 175.510 -0.009 0.000 1.016 105 N CA 1.257 54.307 53.050 -0.001 0.000 0.872 105 N CB -0.186 38.286 38.487 -0.026 0.000 0.973 105 N HN 0.451 nan 8.380 nan 0.000 0.433 106 Q N -0.439 119.346 119.800 -0.026 0.000 2.224 106 Q HA 0.023 4.363 4.340 0.000 0.000 0.203 106 Q C 1.433 177.344 176.000 -0.147 0.000 0.970 106 Q CA 0.926 56.690 55.803 -0.066 0.000 0.865 106 Q CB -0.010 28.699 28.738 -0.048 0.000 0.922 106 Q HN 0.488 nan 8.270 nan 0.000 0.445 107 M N -0.961 118.563 119.600 -0.128 0.000 2.384 107 M HA -0.037 4.443 4.480 0.000 0.000 0.258 107 M C 2.128 178.202 176.300 -0.377 0.000 1.130 107 M CA 1.062 56.158 55.300 -0.340 0.000 1.187 107 M CB -1.445 31.181 32.600 0.044 0.000 1.307 107 M HN 0.215 nan 8.290 nan 0.000 0.468 108 H N 0.678 119.718 119.070 -0.050 0.000 2.319 108 H HA -0.089 4.467 4.556 0.000 0.000 0.297 108 H C 1.739 177.061 175.328 -0.010 0.000 1.097 108 H CA 2.152 58.245 56.048 0.074 0.000 1.285 108 H CB -0.419 29.389 29.762 0.077 0.000 1.368 108 H HN 0.395 nan 8.280 nan 0.000 0.495 109 G N 1.152 110.066 108.800 0.189 0.000 2.708 109 G HA2 -0.087 3.873 3.960 0.000 0.000 0.210 109 G HA3 -0.087 3.873 3.960 0.000 0.000 0.210 109 G C 1.740 176.624 174.900 -0.027 0.000 1.141 109 G CA 0.381 45.545 45.100 0.108 0.000 0.788 109 G HN 0.388 nan 8.290 nan 0.000 0.531 110 L N -0.771 120.342 121.223 -0.184 0.000 2.265 110 L HA 0.302 4.642 4.340 0.000 0.000 0.195 110 L C 2.323 179.097 176.870 -0.161 0.000 1.083 110 L CA 0.985 55.663 54.840 -0.269 0.000 0.798 110 L CB -0.987 40.764 42.059 -0.513 0.000 0.989 110 L HN 0.204 nan 8.230 nan 0.000 0.472 111 F N 1.132 121.126 119.950 0.073 0.000 2.307 111 F HA -0.122 4.405 4.527 0.000 0.000 0.301 111 F C 2.754 178.603 175.800 0.083 0.000 1.076 111 F CA 1.109 59.199 58.000 0.149 0.000 1.383 111 F CB -1.047 38.053 39.000 0.167 0.000 1.055 111 F HN 0.190 nan 8.300 nan 0.000 0.526 112 R N 0.150 120.731 120.500 0.135 0.000 2.139 112 R HA -0.160 4.180 4.340 0.000 0.000 0.243 112 R C 1.640 177.999 176.300 0.099 0.000 1.145 112 R CA 1.982 58.130 56.100 0.080 0.000 0.976 112 R CB -0.396 29.948 30.300 0.073 0.000 0.866 112 R HN 0.247 nan 8.270 nan 0.000 0.449 113 T N 0.561 115.174 114.554 0.098 0.000 2.939 113 T HA 0.034 4.384 4.350 0.000 0.000 0.254 113 T C 1.326 176.101 174.700 0.124 0.000 1.041 113 T CA 0.323 62.475 62.100 0.088 0.000 1.142 113 T CB 0.057 68.954 68.868 0.049 0.000 0.874 113 T HN 0.070 nan 8.240 nan 0.000 0.452 114 L N 2.438 123.764 121.223 0.172 0.000 2.642 114 L HA 0.012 4.352 4.340 0.000 0.000 0.236 114 L C 2.374 179.409 176.870 0.274 0.000 1.169 114 L CA 1.220 56.190 54.840 0.216 0.000 0.851 114 L CB -1.210 40.999 42.059 0.249 0.000 0.968 114 L HN 0.465 nan 8.230 nan 0.000 0.453 115 T N -6.163 108.517 114.554 0.209 0.000 2.985 115 T HA 0.074 4.424 4.350 0.000 0.000 0.254 115 T C 1.156 175.924 174.700 0.114 0.000 1.021 115 T CA 0.460 62.648 62.100 0.146 0.000 0.957 115 T CB 0.055 68.976 68.868 0.088 0.000 1.047 115 T HN 0.385 nan 8.240 nan 0.000 0.511 116 D N 1.873 122.344 120.400 0.117 0.000 2.431 116 D HA -0.001 4.639 4.640 0.000 0.000 0.227 116 D C 1.644 178.021 176.300 0.128 0.000 1.030 116 D CA 0.464 54.530 54.000 0.109 0.000 0.897 116 D CB -0.731 40.128 40.800 0.098 0.000 1.058 116 D HN 0.460 nan 8.370 nan 0.000 0.500 117 N N 0.738 119.520 118.700 0.137 0.000 2.381 117 N HA -0.146 4.594 4.740 0.000 0.000 0.182 117 N C 1.549 177.185 175.510 0.210 0.000 1.025 117 N CA 1.121 54.275 53.050 0.174 0.000 0.888 117 N CB -0.495 38.063 38.487 0.119 0.000 0.965 117 N HN 0.251 nan 8.380 nan 0.000 0.438 118 M N -0.325 119.372 119.600 0.161 0.000 2.334 118 M HA 0.063 4.543 4.480 0.000 0.000 0.266 118 M C 1.597 177.965 176.300 0.113 0.000 1.082 118 M CA 0.467 55.856 55.300 0.148 0.000 1.141 118 M CB 0.082 32.761 32.600 0.131 0.000 1.380 118 M HN 0.039 nan 8.290 nan 0.000 0.440 119 V N -0.216 119.756 119.914 0.097 0.000 2.223 119 V HA -0.219 3.901 4.120 0.000 0.000 0.244 119 V C 2.220 178.329 176.094 0.026 0.000 1.045 119 V CA 1.952 64.287 62.300 0.060 0.000 1.000 119 V CB -0.707 31.153 31.823 0.062 0.000 0.635 119 V HN 0.361 nan 8.190 nan 0.000 0.445 120 V N 0.858 120.797 119.914 0.041 0.000 2.720 120 V HA -0.110 4.010 4.120 0.000 0.000 0.256 120 V C 2.245 178.193 176.094 -0.244 0.000 1.082 120 V CA 2.156 64.426 62.300 -0.050 0.000 1.101 120 V CB -0.498 31.359 31.823 0.057 0.000 0.693 120 V HN 0.585 nan 8.190 nan 0.000 0.479 121 G N -0.201 108.566 108.800 -0.055 0.000 2.421 121 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 121 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 121 G C 1.345 176.185 174.900 -0.099 0.000 1.143 121 G CA 1.163 46.219 45.100 -0.073 0.000 0.784 121 G HN 0.891 nan 8.290 nan 0.000 0.541 122 V N -2.091 117.806 119.914 -0.029 0.000 3.514 122 V HA 0.491 4.611 4.120 0.000 0.000 0.301 122 V C 1.233 177.284 176.094 -0.071 0.000 1.346 122 V CA 0.958 63.254 62.300 -0.007 0.000 1.156 122 V CB 0.257 32.118 31.823 0.064 0.000 1.029 122 V HN 0.252 nan 8.190 nan 0.000 0.428 123 S N 0.491 116.111 115.700 -0.133 0.000 3.889 123 S HA 0.207 4.677 4.470 0.000 0.000 0.185 123 S C 1.609 176.100 174.600 -0.182 0.000 0.937 123 S CA 0.430 58.554 58.200 -0.126 0.000 0.985 123 S CB 0.309 63.457 63.200 -0.086 0.000 1.299 123 S HN 0.434 nan 8.310 nan 0.000 0.673 124 K N 1.070 121.334 120.400 -0.227 0.000 2.283 124 K HA 0.220 4.540 4.320 0.000 0.000 0.202 124 K C 1.127 177.508 176.600 -0.365 0.000 1.048 124 K CA 0.624 56.760 56.287 -0.251 0.000 0.948 124 K CB -0.591 31.771 32.500 -0.231 0.000 0.742 124 K HN 0.633 nan 8.250 nan 0.000 0.458 125 G N 0.887 109.361 108.800 -0.542 0.000 2.888 125 G HA2 -0.252 3.708 3.960 0.000 0.000 0.441 125 G HA3 -0.252 3.708 3.960 0.000 0.000 0.441 125 G C -0.789 173.659 174.900 -0.753 0.000 1.461 125 G CA -0.679 44.078 45.100 -0.571 0.000 0.897 125 G HN 0.120 nan 8.290 nan 0.000 0.547 126 F N 0.469 120.393 119.950 -0.043 0.000 2.569 126 F HA 0.615 5.142 4.527 0.000 0.000 0.312 126 F C 0.229 176.028 175.800 -0.002 0.000 1.109 126 F CA -0.504 57.489 58.000 -0.012 0.000 0.919 126 F CB 2.494 41.497 39.000 0.005 0.000 1.211 126 F HN 0.789 nan 8.300 nan 0.000 0.446 127 E N 1.831 122.157 120.200 0.211 0.000 2.260 127 E HA 0.465 4.815 4.350 0.000 0.000 0.266 127 E C -1.728 174.946 176.600 0.124 0.000 0.887 127 E CA -1.200 55.281 56.400 0.135 0.000 0.777 127 E CB 2.172 31.922 29.700 0.083 0.000 1.205 127 E HN 0.620 nan 8.360 nan 0.000 0.414 128 K N 3.026 123.501 120.400 0.124 0.000 2.185 128 K HA 0.450 4.770 4.320 0.000 0.000 0.269 128 K C -0.721 175.952 176.600 0.122 0.000 0.987 128 K CA -0.948 55.407 56.287 0.112 0.000 0.865 128 K CB 1.784 34.353 32.500 0.115 0.000 1.090 128 K HN 0.300 nan 8.250 nan 0.000 0.450 129 K N 3.772 124.239 120.400 0.113 0.000 2.213 129 K HA 0.364 4.684 4.320 0.000 0.000 0.270 129 K C -0.756 175.917 176.600 0.121 0.000 1.002 129 K CA -0.595 55.755 56.287 0.105 0.000 0.868 129 K CB 1.228 33.777 32.500 0.081 0.000 1.093 129 K HN 0.461 nan 8.250 nan 0.000 0.454 130 L N 4.652 125.938 121.223 0.105 0.000 2.341 130 L HA 0.571 4.911 4.340 0.000 0.000 0.278 130 L C -0.467 176.440 176.870 0.061 0.000 1.005 130 L CA -0.869 54.022 54.840 0.085 0.000 0.818 130 L CB 1.453 43.558 42.059 0.077 0.000 1.259 130 L HN 0.591 nan 8.230 nan 0.000 0.418 131 I N 4.288 124.883 120.570 0.041 0.000 2.509 131 I HA 0.483 4.653 4.170 0.000 0.000 0.293 131 I C -1.136 174.989 176.117 0.014 0.000 1.020 131 I CA -0.889 60.429 61.300 0.030 0.000 1.088 131 I CB 1.902 39.916 38.000 0.024 0.000 1.267 131 I HN 0.463 nan 8.210 nan 0.000 0.430 132 L N 6.979 128.215 121.223 0.021 0.000 2.322 132 L HA 0.864 5.204 4.340 0.000 0.000 0.269 132 L C -1.061 175.776 176.870 -0.056 0.000 1.012 132 L CA -0.765 54.078 54.840 0.005 0.000 0.815 132 L CB 1.297 43.408 42.059 0.088 0.000 1.295 132 L HN 0.293 nan 8.230 nan 0.000 0.438 133 V N -0.131 119.680 119.914 -0.173 0.000 2.925 133 V HA 0.992 5.112 4.120 0.000 0.000 0.311 133 V C 0.230 176.021 176.094 -0.505 0.000 1.104 133 V CA 0.135 62.298 62.300 -0.230 0.000 0.954 133 V CB 1.232 32.951 31.823 -0.174 0.000 1.022 133 V HN 1.355 nan 8.190 nan 0.000 0.427 134 G N 1.944 110.536 108.800 -0.347 0.000 2.640 134 G HA2 0.254 4.214 3.960 0.000 0.000 0.686 134 G HA3 0.254 4.214 3.960 0.000 0.000 0.686 134 G C -0.873 174.005 174.900 -0.037 0.000 1.229 134 G CA -0.442 44.428 45.100 -0.383 0.000 0.796 134 G HN 1.760 nan 8.290 nan 0.000 0.654 135 V N 0.987 120.952 119.914 0.085 0.000 2.655 135 V HA 0.700 4.820 4.120 0.000 0.000 0.300 135 V C 1.658 177.912 176.094 0.268 0.000 1.044 135 V CA 1.117 63.503 62.300 0.144 0.000 1.095 135 V CB 0.850 32.718 31.823 0.076 0.000 0.952 135 V HN 3.024 nan 8.190 nan 0.000 0.485 136 G N 2.765 111.663 108.800 0.164 0.000 2.217 136 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 136 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 136 G C -0.215 174.698 174.900 0.021 0.000 0.990 136 G CA 0.348 45.485 45.100 0.063 0.000 0.627 136 G HN 1.021 nan 8.290 nan 0.000 0.522 137 Y N 2.240 122.526 120.300 -0.022 0.000 2.436 137 Y HA 0.622 5.172 4.550 0.000 0.000 0.343 137 Y C 1.152 177.047 175.900 -0.008 0.000 1.008 137 Y CA -0.020 58.069 58.100 -0.019 0.000 1.241 137 Y CB 0.633 39.083 38.460 -0.018 0.000 1.153 137 Y HN 0.613 nan 8.280 nan 0.000 0.521 138 R N 1.174 121.726 120.500 0.086 0.000 2.710 138 R HA 0.965 5.305 4.340 0.000 0.000 0.270 138 R C -1.915 174.410 176.300 0.040 0.000 1.021 138 R CA -1.301 54.835 56.100 0.061 0.000 0.889 138 R CB 1.478 31.798 30.300 0.035 0.000 1.243 138 R HN 0.542 nan 8.270 nan 0.000 0.464 139 A N 0.962 123.810 122.820 0.046 0.000 2.318 139 A HA 0.694 5.014 4.320 0.000 0.000 0.317 139 A C -0.667 176.939 177.584 0.036 0.000 1.159 139 A CA -0.606 51.457 52.037 0.043 0.000 0.799 139 A CB 1.535 20.574 19.000 0.064 0.000 1.194 139 A HN 0.828 nan 8.150 nan 0.000 0.479 140 T N -0.508 114.063 114.554 0.029 0.000 2.921 140 T HA 0.641 4.991 4.350 0.000 0.000 0.297 140 T C -0.215 174.505 174.700 0.033 0.000 1.013 140 T CA -0.299 61.818 62.100 0.027 0.000 0.990 140 T CB 0.652 69.529 68.868 0.014 0.000 1.023 140 T HN 1.620 nan 8.240 nan 0.000 0.447 141 V N -0.207 119.731 119.914 0.039 0.000 2.863 141 V HA 0.723 4.843 4.120 0.000 0.000 0.307 141 V C -0.605 175.510 176.094 0.034 0.000 1.061 141 V CA -0.508 61.819 62.300 0.046 0.000 1.024 141 V CB 1.336 33.190 31.823 0.053 0.000 1.049 141 V HN 0.969 nan 8.190 nan 0.000 0.471 142 D N 2.171 122.593 120.400 0.036 0.000 2.997 142 D HA 0.476 5.116 4.640 0.000 0.000 0.362 142 D C 0.663 176.982 176.300 0.030 0.000 1.298 142 D CA 0.770 54.787 54.000 0.028 0.000 0.756 142 D CB 0.817 41.630 40.800 0.022 0.000 1.216 142 D HN 1.267 nan 8.370 nan 0.000 0.496 143 G N 1.778 110.598 108.800 0.033 0.000 3.050 143 G HA2 -0.275 3.685 3.960 0.000 0.000 0.234 143 G HA3 -0.275 3.685 3.960 0.000 0.000 0.234 143 G C 0.544 175.468 174.900 0.040 0.000 1.521 143 G CA -0.324 44.795 45.100 0.032 0.000 1.090 143 G HN 0.207 nan 8.290 nan 0.000 0.556 144 K N 2.020 122.444 120.400 0.040 0.000 2.358 144 K HA 0.265 4.585 4.320 0.000 0.000 0.197 144 K C 0.607 177.245 176.600 0.063 0.000 1.025 144 K CA 0.837 57.151 56.287 0.045 0.000 1.104 144 K CB 0.462 32.982 32.500 0.033 0.000 0.855 144 K HN 0.722 nan 8.250 nan 0.000 0.531 145 E N 0.805 121.045 120.200 0.067 0.000 2.299 145 E HA 0.443 4.793 4.350 0.000 0.000 0.265 145 E C -1.238 175.416 176.600 0.089 0.000 0.911 145 E CA -0.966 55.486 56.400 0.087 0.000 0.789 145 E CB 1.913 31.654 29.700 0.069 0.000 1.246 145 E HN -0.083 nan 8.360 nan 0.000 0.427 146 L N 2.505 123.796 121.223 0.113 0.000 2.362 146 L HA 0.593 4.933 4.340 0.000 0.000 0.275 146 L C -1.310 175.594 176.870 0.057 0.000 0.998 146 L CA -1.120 53.779 54.840 0.098 0.000 0.820 146 L CB 1.865 44.010 42.059 0.144 0.000 1.270 146 L HN 0.586 nan 8.230 nan 0.000 0.415 147 V N 6.112 126.037 119.914 0.017 0.000 2.667 147 V HA 0.637 4.757 4.120 0.000 0.000 0.308 147 V C -0.642 175.415 176.094 -0.062 0.000 1.048 147 V CA -0.419 61.859 62.300 -0.038 0.000 0.928 147 V CB 1.907 33.711 31.823 -0.033 0.000 1.004 147 V HN 0.740 nan 8.190 nan 0.000 0.444 148 L N 4.491 125.631 121.223 -0.139 0.000 2.341 148 L HA 0.659 5.000 4.340 0.000 0.000 0.254 148 L C -0.777 176.001 176.870 -0.153 0.000 1.040 148 L CA -0.848 53.909 54.840 -0.138 0.000 0.837 148 L CB 2.344 44.291 42.059 -0.186 0.000 1.425 148 L HN 0.623 nan 8.230 nan 0.000 0.414 149 N N 1.850 120.460 118.700 -0.151 0.000 2.648 149 N HA 0.317 5.058 4.740 0.000 0.000 0.261 149 N C -1.862 173.402 175.510 -0.409 0.000 1.138 149 N CA -0.309 52.624 53.050 -0.195 0.000 0.804 149 N CB 1.176 39.559 38.487 -0.173 0.000 1.237 149 N HN 0.375 nan 8.380 nan 0.000 0.532 150 L N 2.723 123.725 121.223 -0.368 0.000 2.599 150 L HA 0.457 4.797 4.340 0.000 0.000 0.241 150 L C 1.491 177.922 176.870 -0.731 0.000 1.207 150 L CA -0.072 54.356 54.840 -0.686 0.000 0.987 150 L CB 0.929 42.865 42.059 -0.204 0.000 1.318 150 L HN 0.728 nan 8.230 nan 0.000 0.458 151 G N 0.386 108.805 108.800 -0.636 0.000 2.480 151 G HA2 -0.366 3.594 3.960 0.000 0.000 0.246 151 G HA3 -0.366 3.594 3.960 0.000 0.000 0.246 151 G C 0.451 175.177 174.900 -0.291 0.000 1.073 151 G CA 0.022 44.877 45.100 -0.408 0.000 0.643 151 G HN 0.284 nan 8.290 nan 0.000 0.525 152 F N 2.267 122.142 119.950 -0.126 0.000 2.629 152 F HA 0.360 4.887 4.527 0.000 0.000 0.377 152 F C 1.929 177.699 175.800 -0.051 0.000 1.101 152 F CA 0.710 58.667 58.000 -0.071 0.000 1.301 152 F CB 0.642 39.582 39.000 -0.100 0.000 1.062 152 F HN 0.039 nan 8.300 nan 0.000 0.583 153 S N 0.502 116.335 115.700 0.222 0.000 2.399 153 S HA -0.160 4.310 4.470 0.000 0.000 0.231 153 S C 0.149 174.745 174.600 -0.007 0.000 1.022 153 S CA 1.153 59.417 58.200 0.106 0.000 0.983 153 S CB -0.524 62.780 63.200 0.173 0.000 0.803 153 S HN 0.520 nan 8.310 nan 0.000 0.480 154 H N 0.497 119.578 119.070 0.019 0.000 2.469 154 H HA 0.376 4.932 4.556 0.000 0.000 0.342 154 H C -2.581 172.712 175.328 -0.059 0.000 1.115 154 H CA -2.257 53.772 56.048 -0.032 0.000 1.204 154 H CB 0.460 30.189 29.762 -0.055 0.000 1.492 154 H HN -0.014 nan 8.280 nan 0.000 0.499 155 P HA -0.022 nan 4.420 nan 0.000 0.269 155 P C 0.092 177.326 177.300 -0.110 0.000 1.263 155 P CA -0.037 63.029 63.100 -0.056 0.000 0.813 155 P CB 0.521 32.187 31.700 -0.057 0.000 0.868 156 V N 5.096 124.874 119.914 -0.226 0.000 2.740 156 V HA 0.063 4.183 4.120 0.000 0.000 0.303 156 V C 0.301 176.231 176.094 -0.274 0.000 1.054 156 V CA 0.314 62.398 62.300 -0.360 0.000 1.106 156 V CB 0.023 31.386 31.823 -0.766 0.000 0.957 156 V HN 0.472 nan 8.190 nan 0.000 0.486 157 K N 7.556 127.863 120.400 -0.154 0.000 2.259 157 K HA 0.640 4.960 4.320 0.000 0.000 0.252 157 K C -0.772 175.876 176.600 0.079 0.000 0.936 157 K CA -0.613 55.650 56.287 -0.039 0.000 0.810 157 K CB 1.995 34.493 32.500 -0.003 0.000 1.143 157 K HN 0.830 nan 8.250 nan 0.000 0.427 158 M N 0.946 120.642 119.600 0.159 0.000 2.190 158 M HA 0.314 4.794 4.480 0.000 0.000 0.312 158 M C -0.688 175.765 176.300 0.255 0.000 0.990 158 M CA -0.920 54.555 55.300 0.292 0.000 0.927 158 M CB 1.681 34.543 32.600 0.437 0.000 1.571 158 M HN 0.482 nan 8.290 nan 0.000 0.427 159 Q N 3.347 123.288 119.800 0.235 0.000 2.299 159 Q HA 0.665 5.005 4.340 0.000 0.000 0.246 159 Q C -1.231 174.890 176.000 0.200 0.000 0.935 159 Q CA -0.571 55.338 55.803 0.176 0.000 0.887 159 Q CB 1.604 30.412 28.738 0.117 0.000 1.223 159 Q HN 0.857 nan 8.270 nan 0.000 0.439 160 I N 3.871 124.496 120.570 0.092 0.000 2.312 160 I HA 0.268 4.438 4.170 0.000 0.000 0.290 160 I C -1.537 174.514 176.117 -0.111 0.000 1.008 160 I CA -2.125 59.143 61.300 -0.054 0.000 1.226 160 I CB 0.968 38.952 38.000 -0.026 0.000 1.371 160 I HN 0.726 nan 8.210 nan 0.000 0.468 161 P HA 0.098 nan 4.420 nan 0.000 0.317 161 P C -0.965 176.256 177.300 -0.131 0.000 1.316 161 P CA -0.188 62.826 63.100 -0.144 0.000 0.744 161 P CB 0.379 31.980 31.700 -0.166 0.000 1.521 162 D N -2.550 117.784 120.400 -0.111 0.000 2.332 162 D HA 0.094 4.734 4.640 0.000 0.000 0.252 162 D C -0.262 175.960 176.300 -0.130 0.000 1.050 162 D CA -0.659 53.279 54.000 -0.104 0.000 0.970 162 D CB 0.891 41.635 40.800 -0.093 0.000 1.141 162 D HN 0.339 nan 8.370 nan 0.000 0.485 163 S N -1.274 114.329 115.700 -0.162 0.000 3.521 163 S HA -0.168 4.302 4.470 0.000 0.000 0.328 163 S C -0.110 174.502 174.600 0.021 0.000 1.165 163 S CA 0.458 58.492 58.200 -0.277 0.000 0.941 163 S CB -1.686 61.287 63.200 -0.378 0.000 0.951 163 S HN 0.521 nan 8.310 nan 0.000 0.539 164 L N -0.041 121.197 121.223 0.026 0.000 2.482 164 L HA 0.578 4.918 4.340 0.000 0.000 0.263 164 L C -0.544 176.327 176.870 0.002 0.000 0.957 164 L CA -0.878 53.973 54.840 0.019 0.000 0.836 164 L CB 1.749 43.695 42.059 -0.188 0.000 1.324 164 L HN -0.163 nan 8.230 nan 0.000 0.406 165 K N 2.373 122.802 120.400 0.048 0.000 2.371 165 K HA 0.767 5.087 4.320 0.000 0.000 0.251 165 K C -1.204 175.446 176.600 0.082 0.000 0.934 165 K CA -0.742 55.577 56.287 0.053 0.000 0.798 165 K CB 3.120 35.658 32.500 0.065 0.000 1.204 165 K HN 0.250 nan 8.250 nan 0.000 0.427 166 V N 2.346 122.320 119.914 0.100 0.000 2.656 166 V HA 0.500 4.621 4.120 0.000 0.000 0.307 166 V C -0.514 175.650 176.094 0.116 0.000 1.051 166 V CA -0.897 61.495 62.300 0.153 0.000 0.893 166 V CB 2.055 34.018 31.823 0.233 0.000 0.999 166 V HN 0.603 nan 8.190 nan 0.000 0.426 167 K N 2.750 123.217 120.400 0.111 0.000 2.469 167 K HA 0.818 5.138 4.320 0.000 0.000 0.254 167 K C -1.725 174.926 176.600 0.085 0.000 0.939 167 K CA -0.854 55.483 56.287 0.084 0.000 0.812 167 K CB 3.002 35.542 32.500 0.066 0.000 1.301 167 K HN 0.363 nan 8.250 nan 0.000 0.433 168 V N 2.334 122.291 119.914 0.071 0.000 2.385 168 V HA 0.087 4.208 4.120 0.000 0.000 0.277 168 V C 0.914 177.039 176.094 0.051 0.000 1.012 168 V CA -0.442 61.897 62.300 0.066 0.000 0.832 168 V CB 0.999 32.862 31.823 0.066 0.000 1.028 168 V HN 0.930 nan 8.190 nan 0.000 0.436 169 E N 3.570 123.799 120.200 0.048 0.000 2.047 169 E HA -0.050 4.301 4.350 0.000 0.000 0.191 169 E C 0.446 177.068 176.600 0.036 0.000 0.987 169 E CA 1.100 57.523 56.400 0.039 0.000 0.799 169 E CB 0.463 30.185 29.700 0.037 0.000 0.752 169 E HN 0.809 nan 8.360 nan 0.000 0.449 170 E N -0.662 119.562 120.200 0.039 0.000 2.359 170 E HA 0.100 4.451 4.350 0.000 0.000 0.266 170 E C -0.163 176.461 176.600 0.041 0.000 0.920 170 E CA -0.276 56.146 56.400 0.036 0.000 0.788 170 E CB 1.236 30.956 29.700 0.033 0.000 1.279 170 E HN 0.173 nan 8.360 nan 0.000 0.438 171 N N -0.869 117.854 118.700 0.038 0.000 2.609 171 N HA -0.141 4.599 4.740 0.000 0.000 0.190 171 N C 0.937 176.479 175.510 0.053 0.000 1.157 171 N CA 1.257 54.333 53.050 0.044 0.000 0.918 171 N CB -0.073 38.437 38.487 0.038 0.000 0.978 171 N HN 0.441 nan 8.380 nan 0.000 0.448 172 T N -4.672 109.911 114.554 0.049 0.000 2.955 172 T HA 0.170 4.520 4.350 0.000 0.000 0.251 172 T C 0.606 175.336 174.700 0.051 0.000 1.002 172 T CA -0.538 61.591 62.100 0.049 0.000 0.970 172 T CB 0.226 69.115 68.868 0.036 0.000 1.091 172 T HN 0.140 nan 8.240 nan 0.000 0.495 173 R N 0.918 121.449 120.500 0.052 0.000 2.407 173 R HA 0.688 5.028 4.340 0.000 0.000 0.303 173 R C -1.330 175.011 176.300 0.069 0.000 0.981 173 R CA -0.793 55.341 56.100 0.057 0.000 0.905 173 R CB 0.767 31.098 30.300 0.051 0.000 1.099 173 R HN 0.342 nan 8.270 nan 0.000 0.459 174 I N 3.769 124.387 120.570 0.079 0.000 2.641 174 I HA 0.100 4.270 4.170 0.000 0.000 0.275 174 I C -0.168 176.014 176.117 0.109 0.000 1.129 174 I CA -0.460 60.898 61.300 0.096 0.000 1.094 174 I CB 1.861 39.923 38.000 0.103 0.000 1.232 174 I HN 0.563 nan 8.210 nan 0.000 0.503 175 T N 4.610 119.226 114.554 0.104 0.000 2.889 175 T HA 0.556 4.906 4.350 0.000 0.000 0.291 175 T C -0.426 174.357 174.700 0.139 0.000 0.995 175 T CA -0.129 62.038 62.100 0.112 0.000 1.092 175 T CB 0.887 69.807 68.868 0.088 0.000 0.954 175 T HN 0.211 nan 8.240 nan 0.000 0.506 176 V N 5.577 125.587 119.914 0.160 0.000 2.439 176 V HA 0.342 4.462 4.120 0.000 0.000 0.277 176 V C 0.219 176.411 176.094 0.164 0.000 1.008 176 V CA -1.018 61.402 62.300 0.199 0.000 0.846 176 V CB 1.295 33.313 31.823 0.324 0.000 1.031 176 V HN 1.098 nan 8.190 nan 0.000 0.441 177 S N 3.201 118.971 115.700 0.118 0.000 2.565 177 S HA 0.837 5.307 4.470 0.000 0.000 0.276 177 S C 0.284 174.944 174.600 0.100 0.000 1.326 177 S CA 0.151 58.403 58.200 0.086 0.000 1.045 177 S CB 1.826 65.041 63.200 0.026 0.000 0.918 177 S HN 1.144 nan 8.310 nan 0.000 0.505 178 G N 0.507 109.375 108.800 0.113 0.000 2.708 178 G HA2 0.570 4.530 3.960 0.000 0.000 0.289 178 G HA3 0.570 4.530 3.960 0.000 0.000 0.289 178 G C -0.901 174.094 174.900 0.158 0.000 1.416 178 G CA -0.766 44.447 45.100 0.189 0.000 0.829 178 G HN 0.587 nan 8.290 nan 0.000 0.480 179 Y N 0.155 120.514 120.300 0.098 0.000 2.226 179 Y HA 0.149 4.699 4.550 0.000 0.000 0.281 179 Y C 2.099 178.117 175.900 0.196 0.000 1.107 179 Y CA 1.079 59.234 58.100 0.091 0.000 1.109 179 Y CB -0.233 38.256 38.460 0.048 0.000 1.047 179 Y HN 0.596 nan 8.280 nan 0.000 0.494 180 D N 0.216 120.832 120.400 0.360 0.000 2.315 180 D HA 0.038 4.679 4.640 0.000 0.000 0.275 180 D C 0.309 176.757 176.300 0.246 0.000 1.218 180 D CA 0.112 54.279 54.000 0.278 0.000 1.040 180 D CB 0.625 41.519 40.800 0.158 0.000 1.123 180 D HN 0.184 nan 8.370 nan 0.000 0.541 181 K N -1.158 119.293 120.400 0.085 0.000 2.443 181 K HA 0.040 4.360 4.320 0.000 0.000 0.200 181 K C 2.312 178.891 176.600 -0.035 0.000 1.278 181 K CA 0.438 56.682 56.287 -0.073 0.000 0.925 181 K CB 0.257 32.645 32.500 -0.186 0.000 1.225 181 K HN 0.426 nan 8.250 nan 0.000 0.514 182 S N 1.899 117.599 115.700 -0.001 0.000 2.356 182 S HA -0.168 4.302 4.470 0.000 0.000 0.223 182 S C 1.838 176.455 174.600 0.029 0.000 1.032 182 S CA 1.175 59.377 58.200 0.002 0.000 1.005 182 S CB -0.290 62.912 63.200 0.003 0.000 0.867 182 S HN 0.236 nan 8.310 nan 0.000 0.449 183 E N 1.148 121.377 120.200 0.047 0.000 2.015 183 E HA -0.006 4.344 4.350 0.000 0.000 0.191 183 E C 2.169 178.836 176.600 0.113 0.000 0.991 183 E CA 1.214 57.652 56.400 0.062 0.000 0.802 183 E CB -0.363 29.360 29.700 0.040 0.000 0.759 183 E HN 0.558 nan 8.360 nan 0.000 0.447 184 I N 0.957 121.598 120.570 0.117 0.000 2.335 184 I HA -0.190 3.980 4.170 0.000 0.000 0.251 184 I C 2.060 178.260 176.117 0.139 0.000 1.129 184 I CA 1.465 62.861 61.300 0.159 0.000 1.402 184 I CB -0.135 37.954 38.000 0.149 0.000 1.069 184 I HN 0.103 nan 8.210 nan 0.000 0.424 185 G N -0.367 108.468 108.800 0.057 0.000 2.404 185 G HA2 -0.261 3.700 3.960 0.000 0.000 0.213 185 G HA3 -0.261 3.700 3.960 0.000 0.000 0.213 185 G C 1.499 176.430 174.900 0.051 0.000 1.189 185 G CA 0.602 45.706 45.100 0.007 0.000 0.796 185 G HN 0.486 nan 8.290 nan 0.000 0.532 186 Q N -0.800 119.040 119.800 0.067 0.000 2.124 186 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 186 Q C 2.064 178.131 176.000 0.112 0.000 0.977 186 Q CA 1.002 56.846 55.803 0.068 0.000 0.850 186 Q CB -0.266 28.509 28.738 0.061 0.000 0.901 186 Q HN 0.405 nan 8.270 nan 0.000 0.429 187 F N 0.164 120.115 119.950 0.002 0.000 2.604 187 F HA 0.086 4.613 4.527 0.000 0.000 0.298 187 F C 1.642 177.449 175.800 0.011 0.000 1.131 187 F CA 0.891 58.892 58.000 0.003 0.000 1.457 187 F CB -0.106 38.912 39.000 0.029 0.000 1.095 187 F HN 0.141 nan 8.300 nan 0.000 0.574 188 A N -0.652 122.190 122.820 0.035 0.000 2.132 188 A HA 0.352 4.672 4.320 0.000 0.000 0.213 188 A C 2.230 179.828 177.584 0.024 0.000 1.154 188 A CA 0.819 52.892 52.037 0.059 0.000 0.753 188 A CB -0.890 18.263 19.000 0.254 0.000 0.826 188 A HN 0.318 nan 8.150 nan 0.000 0.469 189 A N -1.313 121.496 122.820 -0.019 0.000 1.984 189 A HA 0.041 4.361 4.320 0.000 0.000 0.214 189 A C 2.224 179.667 177.584 -0.236 0.000 1.173 189 A CA 1.908 53.908 52.037 -0.061 0.000 0.673 189 A CB -0.838 18.152 19.000 -0.018 0.000 0.830 189 A HN 0.389 nan 8.150 nan 0.000 0.453 190 T N -0.266 114.095 114.554 -0.320 0.000 2.904 190 T HA -0.066 4.284 4.350 0.000 0.000 0.267 190 T C 1.637 175.760 174.700 -0.961 0.000 1.059 190 T CA 1.911 63.705 62.100 -0.511 0.000 1.137 190 T CB -0.519 68.128 68.868 -0.368 0.000 0.879 190 T HN 0.565 nan 8.240 nan 0.000 0.467 191 V N -0.727 118.692 119.914 -0.825 0.000 3.573 191 V HA 0.412 4.532 4.120 0.000 0.000 0.270 191 V C 1.933 177.738 176.094 -0.482 0.000 1.221 191 V CA 1.065 62.851 62.300 -0.857 0.000 1.163 191 V CB -0.783 30.778 31.823 -0.436 0.000 0.847 191 V HN 0.376 nan 8.190 nan 0.000 0.468 192 R N 0.159 120.397 120.500 -0.436 0.000 2.509 192 R HA 0.273 4.613 4.340 0.000 0.000 0.297 192 R C 1.969 178.149 176.300 -0.201 0.000 0.951 192 R CA 0.160 56.116 56.100 -0.240 0.000 1.103 192 R CB 0.134 30.242 30.300 -0.320 0.000 1.283 192 R HN 0.496 nan 8.270 nan 0.000 0.534 193 K N 0.140 120.325 120.400 -0.357 0.000 2.217 193 K HA -0.090 4.230 4.320 0.000 0.000 0.202 193 K C 0.939 177.487 176.600 -0.086 0.000 1.051 193 K CA 0.869 57.008 56.287 -0.247 0.000 0.952 193 K CB 0.047 32.348 32.500 -0.332 0.000 0.736 193 K HN 0.133 nan 8.250 nan 0.000 0.453 194 W N 1.289 122.620 121.300 0.051 0.000 2.282 194 W HA -0.136 4.525 4.660 0.000 0.000 0.325 194 W C 0.566 177.200 176.519 0.192 0.000 1.211 194 W CA 0.838 58.276 57.345 0.154 0.000 1.209 194 W CB -0.524 29.069 29.460 0.223 0.000 1.185 194 W HN -0.021 nan 8.180 nan 0.000 0.454 195 R N 0.390 121.143 120.500 0.422 0.000 2.545 195 R HA 0.249 4.589 4.340 0.000 0.000 0.289 195 R C -2.389 173.989 176.300 0.130 0.000 1.327 195 R CA -1.516 54.718 56.100 0.223 0.000 1.040 195 R CB 1.923 32.313 30.300 0.149 0.000 1.176 195 R HN -0.150 nan 8.270 nan 0.000 0.518 196 P HA 0.144 nan 4.420 nan 0.000 0.274 196 P C -2.532 174.762 177.300 -0.010 0.000 1.256 196 P CA -1.521 61.578 63.100 -0.001 0.000 0.795 196 P CB 0.185 31.872 31.700 -0.021 0.000 1.038 197 P HA 0.053 nan 4.420 nan 0.000 0.270 197 P C 0.013 177.284 177.300 -0.048 0.000 1.242 197 P CA 0.285 63.354 63.100 -0.051 0.000 0.768 197 P CB 0.053 31.714 31.700 -0.065 0.000 0.820 198 E N 5.068 125.250 120.200 -0.030 0.000 2.360 198 E HA 0.171 4.521 4.350 0.000 0.000 0.269 198 E C -2.082 174.448 176.600 -0.116 0.000 1.022 198 E CA -2.297 54.083 56.400 -0.032 0.000 0.887 198 E CB 0.027 29.775 29.700 0.080 0.000 0.990 198 E HN 0.277 nan 8.360 nan 0.000 0.426 199 P HA -0.038 nan 4.420 nan 0.000 0.301 199 P C -1.111 175.840 177.300 -0.581 0.000 1.560 199 P CA 0.769 63.624 63.100 -0.408 0.000 0.784 199 P CB -0.304 31.118 31.700 -0.463 0.000 1.715 200 Y N -1.607 118.679 120.300 -0.023 0.000 2.619 200 Y HA 0.268 4.818 4.550 0.000 0.000 0.273 200 Y C 1.692 177.573 175.900 -0.030 0.000 1.175 200 Y CA 0.236 58.322 58.100 -0.023 0.000 1.157 200 Y CB 0.425 38.873 38.460 -0.021 0.000 1.329 200 Y HN -0.157 nan 8.280 nan 0.000 0.503 201 K N -0.845 119.618 120.400 0.105 0.000 2.589 201 K HA 0.337 4.657 4.320 0.000 0.000 0.218 201 K C 0.305 176.890 176.600 -0.024 0.000 1.468 201 K CA 0.425 56.729 56.287 0.029 0.000 1.002 201 K CB 1.858 34.368 32.500 0.017 0.000 1.200 201 K HN 0.163 nan 8.250 nan 0.000 0.614 202 G N 3.442 112.223 108.800 -0.031 0.000 2.392 202 G HA2 -0.275 3.685 3.960 0.000 0.000 0.256 202 G HA3 -0.275 3.685 3.960 0.000 0.000 0.256 202 G C -0.736 174.103 174.900 -0.102 0.000 0.920 202 G CA 0.475 45.538 45.100 -0.061 0.000 1.316 202 G HN 0.130 nan 8.290 nan 0.000 0.416 203 K N 0.125 120.450 120.400 -0.126 0.000 2.395 203 K HA 0.860 5.180 4.320 0.000 0.000 0.247 203 K C 0.885 177.385 176.600 -0.167 0.000 0.973 203 K CA -0.319 55.818 56.287 -0.250 0.000 0.828 203 K CB 2.228 34.495 32.500 -0.389 0.000 1.272 203 K HN 1.497 nan 8.250 nan 0.000 0.439 204 G N -0.113 108.571 108.800 -0.192 0.000 2.731 204 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 204 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 204 G C -1.366 173.588 174.900 0.090 0.000 1.349 204 G CA -0.451 44.703 45.100 0.089 0.000 1.225 204 G HN 0.432 nan 8.290 nan 0.000 0.526 205 V N 2.320 122.264 119.914 0.050 0.000 2.577 205 V HA 0.696 4.816 4.120 0.000 0.000 0.303 205 V C -0.233 175.785 176.094 -0.126 0.000 1.042 205 V CA 0.015 62.316 62.300 0.002 0.000 0.872 205 V CB 1.527 33.383 31.823 0.056 0.000 0.998 205 V HN 1.114 nan 8.190 nan 0.000 0.423 206 K N 3.076 123.388 120.400 -0.147 0.000 2.502 206 K HA 0.704 5.024 4.320 0.000 0.000 0.257 206 K C -1.395 175.102 176.600 -0.171 0.000 0.938 206 K CA -0.957 55.197 56.287 -0.221 0.000 0.819 206 K CB 1.795 34.232 32.500 -0.105 0.000 1.333 206 K HN 0.306 nan 8.250 nan 0.000 0.434 207 Y N 1.069 121.369 120.300 0.000 0.000 2.394 207 Y HA -0.004 4.546 4.550 0.000 0.000 0.351 207 Y C 1.107 177.011 175.900 0.007 0.000 1.272 207 Y CA -0.112 57.990 58.100 0.002 0.000 1.508 207 Y CB 0.435 38.892 38.460 -0.006 0.000 1.369 207 Y HN 0.721 nan 8.280 nan 0.000 0.639 208 S N 0.384 116.204 115.700 0.200 0.000 2.537 208 S HA 0.111 4.581 4.470 0.000 0.000 0.286 208 S C 0.015 174.668 174.600 0.088 0.000 1.299 208 S CA -0.170 58.096 58.200 0.110 0.000 1.067 208 S CB 0.170 63.424 63.200 0.089 0.000 0.864 208 S HN 0.795 nan 8.310 nan 0.000 0.494 209 D N 0.359 120.795 120.400 0.060 0.000 2.697 209 D HA -0.223 4.417 4.640 0.000 0.000 0.238 209 D C -0.377 175.954 176.300 0.051 0.000 1.152 209 D CA 1.262 55.288 54.000 0.044 0.000 0.666 209 D CB -1.067 39.754 40.800 0.035 0.000 1.037 209 D HN 0.852 nan 8.370 nan 0.000 0.423 210 E N 1.171 121.405 120.200 0.057 0.000 2.081 210 E HA 0.316 4.666 4.350 0.000 0.000 0.276 210 E C 0.191 176.807 176.600 0.028 0.000 0.950 210 E CA -0.794 55.643 56.400 0.062 0.000 0.776 210 E CB 0.536 30.287 29.700 0.085 0.000 1.094 210 E HN 0.382 nan 8.360 nan 0.000 0.402 211 I N 6.633 127.216 120.570 0.021 0.000 2.293 211 I HA -0.018 4.153 4.170 0.000 0.000 0.299 211 I C 1.476 177.591 176.117 -0.002 0.000 1.153 211 I CA -0.235 61.068 61.300 0.006 0.000 1.302 211 I CB 0.455 38.458 38.000 0.004 0.000 1.460 211 I HN 0.528 nan 8.210 nan 0.000 0.552 212 V N 2.966 122.873 119.914 -0.013 0.000 3.305 212 V HA 0.005 4.125 4.120 0.000 0.000 0.269 212 V C 1.253 177.326 176.094 -0.035 0.000 1.157 212 V CA 0.047 62.331 62.300 -0.027 0.000 1.157 212 V CB -1.021 30.779 31.823 -0.039 0.000 0.772 212 V HN 1.011 nan 8.190 nan 0.000 0.498 213 R N 1.421 121.905 120.500 -0.026 0.000 2.532 213 R HA -0.151 4.189 4.340 0.000 0.000 0.317 213 R C -0.434 175.844 176.300 -0.036 0.000 1.026 213 R CA 0.135 56.218 56.100 -0.027 0.000 0.846 213 R CB -0.508 29.775 30.300 -0.029 0.000 2.375 213 R HN 0.629 nan 8.270 nan 0.000 0.497 214 R N 3.331 123.815 120.500 -0.026 0.000 2.458 214 R HA -0.005 4.335 4.340 0.000 0.000 0.303 214 R C 0.449 176.737 176.300 -0.019 0.000 1.013 214 R CA 0.430 56.516 56.100 -0.022 0.000 1.026 214 R CB 0.552 30.846 30.300 -0.010 0.000 0.948 214 R HN 0.436 nan 8.270 nan 0.000 0.417 215 K N 2.320 122.705 120.400 -0.026 0.000 2.221 215 K HA 0.160 4.480 4.320 0.000 0.000 0.258 215 K C -0.721 175.903 176.600 0.040 0.000 0.944 215 K CA -0.719 55.559 56.287 -0.014 0.000 0.823 215 K CB 1.138 33.603 32.500 -0.059 0.000 1.113 215 K HN 0.237 nan 8.250 nan 0.000 0.431 216 E N 1.610 121.838 120.200 0.046 0.000 2.415 216 E HA 0.035 4.385 4.350 0.000 0.000 0.260 216 E C 0.942 177.618 176.600 0.127 0.000 1.016 216 E CA 0.333 56.775 56.400 0.069 0.000 0.924 216 E CB 0.974 30.699 29.700 0.042 0.000 0.961 216 E HN 0.822 nan 8.360 nan 0.000 0.459 217 G N 3.981 112.878 108.800 0.162 0.000 2.464 217 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 217 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 217 G C 0.270 175.208 174.900 0.064 0.000 1.138 217 G CA 0.006 45.220 45.100 0.190 0.000 0.793 217 G HN 0.192 nan 8.290 nan 0.000 0.539 218 K N 1.273 121.695 120.400 0.036 0.000 2.412 218 K HA 0.529 4.849 4.320 0.000 0.000 0.281 218 K C 0.140 176.755 176.600 0.025 0.000 1.027 218 K CA 0.094 56.389 56.287 0.014 0.000 0.989 218 K CB 1.324 33.829 32.500 0.008 0.000 0.935 218 K HN 0.206 nan 8.250 nan 0.000 0.475 219 A N 0.278 123.108 122.820 0.015 0.000 2.475 219 A HA 0.739 5.059 4.320 0.000 0.000 0.281 219 A C 0.813 178.403 177.584 0.009 0.000 1.263 219 A CA 0.035 52.083 52.037 0.019 0.000 0.776 219 A CB 1.198 20.214 19.000 0.027 0.000 1.347 219 A HN 0.696 nan 8.150 nan 0.000 0.443 220 G N -0.580 108.226 108.800 0.010 0.000 2.284 220 G HA2 -0.261 3.699 3.960 0.000 0.000 0.247 220 G HA3 -0.261 3.699 3.960 0.000 0.000 0.247 220 G C 0.534 175.437 174.900 0.005 0.000 1.012 220 G CA 0.916 46.019 45.100 0.006 0.000 0.618 220 G HN 0.977 nan 8.290 nan 0.000 0.521 221 K N 1.397 121.801 120.400 0.006 0.000 2.436 221 K HA 0.350 4.670 4.320 0.000 0.000 0.275 221 K C -0.033 176.570 176.600 0.005 0.000 0.999 221 K CA 0.176 56.466 56.287 0.005 0.000 0.980 221 K CB 0.143 32.647 32.500 0.006 0.000 0.919 221 K HN 0.260 nan 8.250 nan 0.000 0.484 222 K N 4.268 124.671 120.400 0.004 0.000 2.293 222 K HA 0.120 4.440 4.320 0.000 0.000 0.267 222 K C -0.183 176.419 176.600 0.003 0.000 1.010 222 K CA -0.612 55.677 56.287 0.004 0.000 0.875 222 K CB 1.678 34.180 32.500 0.003 0.000 1.106 222 K HN 0.486 nan 8.250 nan 0.000 0.450 223 K N 0.000 120.402 120.400 0.004 0.000 2.780 223 K HA 0.000 4.320 4.320 0.000 0.000 0.191 223 K CA 0.000 56.289 56.287 0.003 0.000 0.838 223 K CB 0.000 32.502 32.500 0.003 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543