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 1n2m_1_F DATA FIRST_RESID 13 DATA SEQUENCE KLPNTVSLVA GSSEGETPLN AFDGALLNAG IGNVNLIRIS AIMPPEAEIV DATA SEQUENCE PLPKLPMGAL VPTAYGYIIS DVPGETISAA ISVAIPKDKS LCGLIMEYEG DATA SEQUENCE KCSKKEAEKT VREMAKIGFE MRGWELDRIE SIAVEHTVEK LGCAFAAAAL DATA SEQUENCE WYK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.702 176.600 0.171 0.000 0.988 13 K CA 0.000 56.321 56.287 0.056 0.000 0.838 13 K CB 0.000 32.529 32.500 0.048 0.000 1.064 14 L N 2.039 123.344 121.223 0.137 0.000 2.418 14 L HA 0.358 4.699 4.340 0.000 0.000 0.265 14 L C -2.136 174.751 176.870 0.029 0.000 1.143 14 L CA -1.869 53.034 54.840 0.105 0.000 0.809 14 L CB 0.253 42.334 42.059 0.037 0.000 1.124 14 L HN 0.297 nan 8.230 nan 0.000 0.456 15 P HA 0.028 nan 4.420 nan 0.000 0.268 15 P C -0.641 176.456 177.300 -0.337 0.000 1.205 15 P CA 0.004 62.649 63.100 -0.758 0.000 0.771 15 P CB 0.397 31.785 31.700 -0.519 0.000 0.858 16 N N -0.726 117.784 118.700 -0.317 0.000 2.177 16 N HA 0.080 4.820 4.740 0.000 0.000 0.218 16 N C -0.535 174.932 175.510 -0.073 0.000 1.182 16 N CA -0.227 52.752 53.050 -0.118 0.000 0.882 16 N CB -0.038 38.420 38.487 -0.048 0.000 1.052 16 N HN 0.352 nan 8.380 nan 0.000 0.519 17 T N -2.699 111.801 114.554 -0.089 0.000 2.903 17 T HA 0.720 5.070 4.350 0.000 0.000 0.299 17 T C -1.124 173.588 174.700 0.019 0.000 1.093 17 T CA -0.751 61.346 62.100 -0.004 0.000 1.002 17 T CB 1.942 70.842 68.868 0.054 0.000 1.127 17 T HN -0.159 nan 8.240 nan 0.000 0.488 18 V N 1.935 121.872 119.914 0.038 0.000 2.638 18 V HA 0.694 4.814 4.120 0.000 0.000 0.306 18 V C -0.433 175.691 176.094 0.050 0.000 1.052 18 V CA -0.754 61.575 62.300 0.048 0.000 0.885 18 V CB 2.153 34.000 31.823 0.039 0.000 0.999 18 V HN 1.116 nan 8.190 nan 0.000 0.424 19 S N 5.155 120.887 115.700 0.054 0.000 2.519 19 S HA 0.721 5.191 4.470 0.000 0.000 0.309 19 S C -0.761 173.857 174.600 0.031 0.000 1.100 19 S CA -0.511 57.713 58.200 0.041 0.000 1.059 19 S CB 1.411 64.634 63.200 0.040 0.000 1.008 19 S HN 0.470 nan 8.310 nan 0.000 0.478 20 L N 3.943 125.179 121.223 0.021 0.000 2.265 20 L HA 0.650 4.990 4.340 0.000 0.000 0.288 20 L C -0.016 176.858 176.870 0.006 0.000 1.058 20 L CA -0.260 54.585 54.840 0.008 0.000 0.809 20 L CB 1.013 43.075 42.059 0.005 0.000 1.179 20 L HN 0.534 nan 8.230 nan 0.000 0.429 21 V N 0.337 120.249 119.914 -0.002 0.000 3.130 21 V HA 1.089 5.209 4.120 0.000 0.000 0.310 21 V C -0.597 175.492 176.094 -0.008 0.000 1.158 21 V CA -0.779 61.532 62.300 0.018 0.000 1.029 21 V CB 1.747 33.605 31.823 0.058 0.000 1.057 21 V HN 0.911 nan 8.190 nan 0.000 0.436 22 A N 0.483 123.328 122.820 0.042 0.000 2.604 22 A HA 1.049 5.369 4.320 0.000 0.000 0.295 22 A C -0.286 177.369 177.584 0.118 0.000 1.067 22 A CA -0.038 52.032 52.037 0.055 0.000 0.683 22 A CB 1.512 20.517 19.000 0.008 0.000 1.281 22 A HN 2.507 nan 8.150 nan 0.000 0.407 23 G N -0.427 108.479 108.800 0.177 0.000 2.576 23 G HA2 0.812 4.772 3.960 0.000 0.000 0.290 23 G HA3 0.812 4.772 3.960 0.000 0.000 0.290 23 G C -0.783 174.166 174.900 0.081 0.000 1.442 23 G CA 0.328 45.489 45.100 0.101 0.000 0.792 23 G HN 2.074 nan 8.290 nan 0.000 0.491 24 S N -1.524 114.181 115.700 0.009 0.000 2.588 24 S HA 0.910 5.380 4.470 0.000 0.000 0.275 24 S C -0.747 173.734 174.600 -0.198 0.000 1.130 24 S CA -0.162 57.983 58.200 -0.090 0.000 0.855 24 S CB 1.964 65.171 63.200 0.012 0.000 1.116 24 S HN 2.017 nan 8.310 nan 0.000 0.472 25 S N 0.071 115.509 115.700 -0.437 0.000 2.565 25 S HA 0.442 4.913 4.470 0.000 0.000 0.274 25 S C -1.916 172.479 174.600 -0.342 0.000 1.144 25 S CA -0.607 57.410 58.200 -0.305 0.000 0.849 25 S CB 1.437 64.534 63.200 -0.171 0.000 1.103 25 S HN 0.746 nan 8.310 nan 0.000 0.455 26 E N 0.592 120.730 120.200 -0.102 0.000 2.314 26 E HA 0.678 5.028 4.350 0.000 0.000 0.262 26 E C 0.223 176.812 176.600 -0.018 0.000 1.093 26 E CA -0.293 56.111 56.400 0.006 0.000 0.908 26 E CB 1.517 31.275 29.700 0.097 0.000 1.091 26 E HN 0.867 nan 8.360 nan 0.000 0.425 27 G N 0.215 109.018 108.800 0.005 0.000 2.703 27 G HA2 0.169 4.129 3.960 0.000 0.000 0.294 27 G HA3 0.169 4.129 3.960 0.000 0.000 0.294 27 G C -0.051 174.856 174.900 0.012 0.000 1.451 27 G CA -0.521 44.579 45.100 -0.000 0.000 0.869 27 G HN 0.381 nan 8.290 nan 0.000 0.516 28 E N -0.713 119.492 120.200 0.007 0.000 2.338 28 E HA 0.020 4.370 4.350 0.000 0.000 0.197 28 E C 1.213 177.820 176.600 0.013 0.000 1.007 28 E CA 1.355 57.761 56.400 0.010 0.000 0.849 28 E CB 0.190 29.893 29.700 0.005 0.000 0.774 28 E HN 0.619 nan 8.360 nan 0.000 0.506 29 T N -4.346 110.216 114.554 0.014 0.000 2.843 29 T HA 0.234 4.584 4.350 0.000 0.000 0.302 29 T C -2.589 172.127 174.700 0.027 0.000 1.232 29 T CA -1.967 60.144 62.100 0.017 0.000 1.009 29 T CB 2.017 70.891 68.868 0.010 0.000 1.254 29 T HN -0.384 nan 8.240 nan 0.000 0.504 30 P HA -0.057 nan 4.420 nan 0.000 0.215 30 P C 1.660 178.997 177.300 0.061 0.000 1.157 30 P CA 0.467 63.599 63.100 0.054 0.000 0.874 30 P CB 0.023 31.752 31.700 0.049 0.000 0.790 31 L N -0.547 120.692 121.223 0.027 0.000 2.093 31 L HA -0.106 4.234 4.340 0.000 0.000 0.208 31 L C 1.589 178.495 176.870 0.059 0.000 1.085 31 L CA 1.937 56.795 54.840 0.029 0.000 0.755 31 L CB -1.529 40.523 42.059 -0.012 0.000 0.904 31 L HN -0.107 nan 8.230 nan 0.000 0.435 32 N N -0.699 118.016 118.700 0.025 0.000 2.244 32 N HA -0.080 4.660 4.740 0.000 0.000 0.183 32 N C 1.826 177.328 175.510 -0.013 0.000 1.016 32 N CA 1.092 54.142 53.050 0.000 0.000 0.866 32 N CB -0.211 38.273 38.487 -0.006 0.000 0.980 32 N HN 0.483 nan 8.380 nan 0.000 0.430 33 A N 0.383 123.209 122.820 0.011 0.000 1.897 33 A HA -0.098 4.222 4.320 0.000 0.000 0.215 33 A C 1.937 179.504 177.584 -0.028 0.000 1.181 33 A CA 0.800 52.829 52.037 -0.014 0.000 0.620 33 A CB -0.827 18.183 19.000 0.015 0.000 0.821 33 A HN 0.370 nan 8.150 nan 0.000 0.443 34 F N 1.323 121.191 119.950 -0.136 0.000 2.102 34 F HA -0.196 4.331 4.527 0.000 0.000 0.298 34 F C 1.882 177.498 175.800 -0.306 0.000 1.105 34 F CA 2.190 60.055 58.000 -0.226 0.000 1.239 34 F CB -0.352 38.489 39.000 -0.265 0.000 0.991 34 F HN 0.348 nan 8.300 nan 0.000 0.474 35 D N -0.187 120.110 120.400 -0.172 0.000 2.123 35 D HA -0.135 4.505 4.640 0.000 0.000 0.196 35 D C 2.458 178.567 176.300 -0.318 0.000 0.992 35 D CA 1.681 55.519 54.000 -0.270 0.000 0.833 35 D CB -0.877 39.860 40.800 -0.104 0.000 0.954 35 D HN 0.359 nan 8.370 nan 0.000 0.455 36 G N -0.055 108.610 108.800 -0.225 0.000 2.422 36 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 36 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 36 G C 1.705 176.452 174.900 -0.255 0.000 1.146 36 G CA 1.133 46.115 45.100 -0.196 0.000 0.769 36 G HN 0.437 nan 8.290 nan 0.000 0.547 37 A N 0.659 123.277 122.820 -0.337 0.000 1.898 37 A HA 0.132 4.452 4.320 0.000 0.000 0.216 37 A C 2.418 179.703 177.584 -0.499 0.000 1.181 37 A CA 1.130 52.961 52.037 -0.344 0.000 0.620 37 A CB -0.348 18.471 19.000 -0.303 0.000 0.819 37 A HN 0.338 nan 8.150 nan 0.000 0.442 38 L N -0.768 119.946 121.223 -0.849 0.000 2.046 38 L HA -0.183 4.157 4.340 0.000 0.000 0.208 38 L C 2.595 179.200 176.870 -0.441 0.000 1.077 38 L CA 1.153 55.447 54.840 -0.910 0.000 0.747 38 L CB -0.801 40.652 42.059 -1.010 0.000 0.896 38 L HN 0.361 nan 8.230 nan 0.000 0.432 39 L N -0.023 120.993 121.223 -0.345 0.000 2.046 39 L HA -0.251 4.089 4.340 0.000 0.000 0.208 39 L C 2.568 179.348 176.870 -0.151 0.000 1.077 39 L CA 1.464 56.178 54.840 -0.211 0.000 0.747 39 L CB -0.658 41.298 42.059 -0.172 0.000 0.896 39 L HN 0.442 nan 8.230 nan 0.000 0.432 40 N N 0.212 118.823 118.700 -0.147 0.000 2.166 40 N HA -0.177 4.563 4.740 0.000 0.000 0.186 40 N C 1.756 177.236 175.510 -0.051 0.000 1.019 40 N CA 1.291 54.291 53.050 -0.083 0.000 0.856 40 N CB 0.169 38.614 38.487 -0.070 0.000 0.993 40 N HN 0.329 nan 8.380 nan 0.000 0.426 41 A N -0.074 122.713 122.820 -0.056 0.000 2.066 41 A HA 0.197 4.517 4.320 0.000 0.000 0.218 41 A C 1.580 179.158 177.584 -0.009 0.000 1.157 41 A CA 1.488 53.539 52.037 0.022 0.000 0.670 41 A CB -0.441 18.655 19.000 0.161 0.000 0.804 41 A HN 0.512 nan 8.150 nan 0.000 0.453 42 G N -0.966 107.796 108.800 -0.063 0.000 2.163 42 G HA2 -0.189 3.771 3.960 0.000 0.000 0.213 42 G HA3 -0.189 3.771 3.960 0.000 0.000 0.213 42 G C 0.432 175.279 174.900 -0.089 0.000 0.991 42 G CA 0.179 45.240 45.100 -0.065 0.000 0.653 42 G HN 1.247 nan 8.290 nan 0.000 0.518 43 I N -2.458 118.038 120.570 -0.123 0.000 3.491 43 I HA 0.583 4.753 4.170 0.000 0.000 0.332 43 I C 1.372 177.357 176.117 -0.221 0.000 1.565 43 I CA 0.100 61.311 61.300 -0.149 0.000 1.050 43 I CB 0.334 38.273 38.000 -0.102 0.000 1.348 43 I HN 0.016 nan 8.210 nan 0.000 0.506 44 G N 1.439 110.107 108.800 -0.220 0.000 2.534 44 G HA2 -0.076 3.884 3.960 0.000 0.000 0.217 44 G HA3 -0.076 3.884 3.960 0.000 0.000 0.217 44 G C 0.696 175.487 174.900 -0.182 0.000 1.128 44 G CA 0.242 45.195 45.100 -0.246 0.000 0.784 44 G HN 0.577 nan 8.290 nan 0.000 0.542 45 N N -0.472 118.141 118.700 -0.145 0.000 2.328 45 N HA 0.330 5.070 4.740 0.000 0.000 0.247 45 N C -0.568 174.878 175.510 -0.107 0.000 1.165 45 N CA -0.364 52.619 53.050 -0.112 0.000 0.873 45 N CB 1.589 40.023 38.487 -0.090 0.000 1.125 45 N HN 0.231 nan 8.380 nan 0.000 0.513 46 V N -3.108 116.731 119.914 -0.124 0.000 3.102 46 V HA 0.537 4.657 4.120 0.000 0.000 0.312 46 V C -0.860 175.185 176.094 -0.082 0.000 1.135 46 V CA -1.188 61.044 62.300 -0.114 0.000 1.022 46 V CB 2.062 33.784 31.823 -0.169 0.000 1.056 46 V HN -0.015 nan 8.190 nan 0.000 0.436 47 N N 2.423 121.098 118.700 -0.041 0.000 2.414 47 N HA 0.478 5.218 4.740 0.000 0.000 0.256 47 N C -0.782 174.752 175.510 0.039 0.000 1.029 47 N CA -0.125 52.927 53.050 0.004 0.000 0.948 47 N CB 1.400 39.906 38.487 0.031 0.000 1.102 47 N HN 0.670 nan 8.380 nan 0.000 0.496 48 L N 3.666 124.926 121.223 0.061 0.000 2.281 48 L HA 0.440 4.780 4.340 0.000 0.000 0.285 48 L C 0.403 177.405 176.870 0.221 0.000 1.074 48 L CA -0.348 54.581 54.840 0.149 0.000 0.817 48 L CB 0.790 42.934 42.059 0.142 0.000 1.168 48 L HN 0.309 nan 8.230 nan 0.000 0.434 49 I N 4.341 125.044 120.570 0.221 0.000 2.337 49 I HA 0.275 4.445 4.170 0.000 0.000 0.285 49 I C 0.462 176.701 176.117 0.204 0.000 1.041 49 I CA -0.487 60.927 61.300 0.191 0.000 1.199 49 I CB 1.109 39.201 38.000 0.153 0.000 1.370 49 I HN 0.591 nan 8.210 nan 0.000 0.470 50 R N 7.108 127.725 120.500 0.196 0.000 2.522 50 R HA 0.312 4.652 4.340 0.000 0.000 0.284 50 R C -0.446 175.868 176.300 0.023 0.000 1.032 50 R CA 0.249 56.381 56.100 0.052 0.000 1.049 50 R CB 0.436 30.653 30.300 -0.138 0.000 0.956 50 R HN 0.647 nan 8.270 nan 0.000 0.422 51 I N 0.410 120.986 120.570 0.010 0.000 2.957 51 I HA 0.322 4.492 4.170 0.000 0.000 0.310 51 I C 1.011 177.122 176.117 -0.010 0.000 1.063 51 I CA -0.870 60.441 61.300 0.019 0.000 1.033 51 I CB 2.329 40.359 38.000 0.051 0.000 1.230 51 I HN 0.614 nan 8.210 nan 0.000 0.447 52 S N 2.886 118.586 115.700 -0.000 0.000 2.447 52 S HA 0.195 4.665 4.470 0.000 0.000 0.233 52 S C 0.999 175.600 174.600 0.002 0.000 1.006 52 S CA 0.281 58.477 58.200 -0.007 0.000 0.957 52 S CB -0.494 62.705 63.200 -0.002 0.000 0.773 52 S HN 2.171 nan 8.310 nan 0.000 0.507 53 A N 0.450 123.281 122.820 0.018 0.000 2.203 53 A HA 0.142 4.462 4.320 0.000 0.000 0.335 53 A C -0.490 177.120 177.584 0.043 0.000 1.146 53 A CA -0.157 51.899 52.037 0.032 0.000 0.628 53 A CB -1.912 17.104 19.000 0.026 0.000 1.787 53 A HN 0.453 nan 8.150 nan 0.000 0.321 54 I N 2.987 123.588 120.570 0.052 0.000 2.571 54 I HA 0.404 4.574 4.170 0.000 0.000 0.289 54 I C 0.232 176.391 176.117 0.069 0.000 1.115 54 I CA -0.487 60.854 61.300 0.067 0.000 1.045 54 I CB 1.903 39.940 38.000 0.063 0.000 1.238 54 I HN 0.852 nan 8.210 nan 0.000 0.424 55 M N 8.236 127.889 119.600 0.088 0.000 2.143 55 M HA 0.379 4.859 4.480 0.000 0.000 0.348 55 M C -2.363 173.978 176.300 0.069 0.000 1.375 55 M CA -1.084 54.260 55.300 0.073 0.000 1.124 55 M CB 0.995 33.647 32.600 0.087 0.000 1.669 55 M HN 0.157 nan 8.290 nan 0.000 0.469 56 P HA 0.142 nan 4.420 nan 0.000 0.267 56 P C -2.589 174.727 177.300 0.027 0.000 1.200 56 P CA -0.535 62.582 63.100 0.028 0.000 0.772 56 P CB -0.225 31.476 31.700 0.001 0.000 0.855 57 P HA -0.021 nan 4.420 nan 0.000 0.267 57 P C 0.119 177.419 177.300 0.001 0.000 1.200 57 P CA 0.592 63.693 63.100 0.003 0.000 0.772 57 P CB 0.073 31.762 31.700 -0.019 0.000 0.855 58 E N -1.497 118.703 120.200 0.000 0.000 3.799 58 E HA -0.276 4.074 4.350 0.000 0.000 0.320 58 E C 0.258 176.859 176.600 0.003 0.000 0.760 58 E CA 0.703 57.103 56.400 -0.000 0.000 1.153 58 E CB -1.634 28.063 29.700 -0.005 0.000 1.589 58 E HN 0.616 nan 8.360 nan 0.000 0.448 59 A N 1.005 123.828 122.820 0.006 0.000 2.366 59 A HA 0.383 4.703 4.320 0.000 0.000 0.249 59 A C 0.175 177.765 177.584 0.011 0.000 1.084 59 A CA 0.205 52.242 52.037 0.001 0.000 0.794 59 A CB 0.474 19.473 19.000 -0.002 0.000 1.034 59 A HN 0.187 nan 8.150 nan 0.000 0.491 60 E N 0.333 120.540 120.200 0.011 0.000 2.266 60 E HA 0.427 4.777 4.350 0.000 0.000 0.268 60 E C -1.133 175.481 176.600 0.023 0.000 0.879 60 E CA -0.545 55.866 56.400 0.018 0.000 0.762 60 E CB 2.049 31.760 29.700 0.018 0.000 1.199 60 E HN 0.573 nan 8.360 nan 0.000 0.422 61 I N 3.494 124.078 120.570 0.024 0.000 2.436 61 I HA 0.112 4.283 4.170 0.000 0.000 0.289 61 I C 0.049 176.182 176.117 0.027 0.000 1.083 61 I CA -0.282 61.033 61.300 0.026 0.000 1.372 61 I CB 0.159 38.171 38.000 0.021 0.000 1.408 61 I HN 0.239 nan 8.210 nan 0.000 0.516 62 V N 4.952 124.887 119.914 0.035 0.000 3.102 62 V HA 0.675 4.795 4.120 0.000 0.000 0.312 62 V C -2.801 173.316 176.094 0.037 0.000 1.135 62 V CA -2.644 59.678 62.300 0.038 0.000 1.022 62 V CB 1.638 33.491 31.823 0.051 0.000 1.056 62 V HN 0.397 nan 8.190 nan 0.000 0.436 63 P HA 0.235 nan 4.420 nan 0.000 0.269 63 P C -0.415 176.904 177.300 0.031 0.000 1.215 63 P CA -0.272 62.844 63.100 0.026 0.000 0.780 63 P CB 0.316 32.030 31.700 0.023 0.000 0.898 64 L N 5.324 126.558 121.223 0.019 0.000 2.628 64 L HA 0.100 4.440 4.340 0.000 0.000 0.274 64 L C -1.789 175.086 176.870 0.008 0.000 1.209 64 L CA -0.606 54.238 54.840 0.007 0.000 0.930 64 L CB -0.789 41.262 42.059 -0.014 0.000 1.183 64 L HN 0.338 nan 8.230 nan 0.000 0.492 65 P HA 0.073 nan 4.420 nan 0.000 0.276 65 P C -1.289 176.004 177.300 -0.012 0.000 1.261 65 P CA -0.748 62.380 63.100 0.047 0.000 0.800 65 P CB 0.536 32.328 31.700 0.153 0.000 1.066 66 K N 1.529 121.938 120.400 0.016 0.000 2.336 66 K HA 0.184 4.505 4.320 0.000 0.000 0.290 66 K C -0.412 176.165 176.600 -0.038 0.000 1.067 66 K CA -0.152 56.128 56.287 -0.010 0.000 0.962 66 K CB -0.656 31.855 32.500 0.018 0.000 1.008 66 K HN 0.375 nan 8.250 nan 0.000 0.467 67 L N 6.910 128.051 121.223 -0.137 0.000 2.292 67 L HA 0.356 4.696 4.340 0.000 0.000 0.284 67 L C -1.904 174.884 176.870 -0.137 0.000 1.065 67 L CA -2.403 52.287 54.840 -0.250 0.000 0.806 67 L CB 1.149 42.943 42.059 -0.440 0.000 1.175 67 L HN 0.550 nan 8.230 nan 0.000 0.431 68 P HA 0.137 nan 4.420 nan 0.000 0.271 68 P C -0.331 176.936 177.300 -0.055 0.000 1.216 68 P CA -0.133 62.956 63.100 -0.018 0.000 0.771 68 P CB 0.478 32.212 31.700 0.055 0.000 0.864 69 M N 2.059 121.633 119.600 -0.043 0.000 2.260 69 M HA 0.122 4.602 4.480 0.000 0.000 0.348 69 M C 1.466 177.745 176.300 -0.035 0.000 1.342 69 M CA 1.275 56.545 55.300 -0.050 0.000 1.040 69 M CB -0.475 32.102 32.600 -0.039 0.000 1.810 69 M HN 0.828 nan 8.290 nan 0.000 0.453 70 G N 1.757 110.530 108.800 -0.045 0.000 2.176 70 G HA2 -0.196 3.765 3.960 0.000 0.000 0.253 70 G HA3 -0.196 3.765 3.960 0.000 0.000 0.253 70 G C 0.250 175.147 174.900 -0.004 0.000 0.979 70 G CA 0.008 45.095 45.100 -0.021 0.000 0.641 70 G HN 1.094 nan 8.290 nan 0.000 0.530 71 A N 0.161 122.963 122.820 -0.030 0.000 2.531 71 A HA 0.531 4.852 4.320 0.000 0.000 0.236 71 A C 0.822 178.428 177.584 0.036 0.000 1.062 71 A CA 0.402 52.443 52.037 0.006 0.000 0.760 71 A CB 0.158 19.052 19.000 -0.177 0.000 0.995 71 A HN 0.984 nan 8.150 nan 0.000 0.501 72 L N 3.485 124.806 121.223 0.165 0.000 2.356 72 L HA 0.235 4.575 4.340 0.000 0.000 0.282 72 L C -0.678 176.366 176.870 0.290 0.000 1.132 72 L CA -0.434 54.515 54.840 0.181 0.000 0.923 72 L CB 0.213 42.379 42.059 0.179 0.000 1.278 72 L HN 0.403 nan 8.230 nan 0.000 0.436 73 V N 4.659 124.680 119.914 0.178 0.000 2.350 73 V HA 0.265 4.385 4.120 0.000 0.000 0.276 73 V C -2.088 174.145 176.094 0.232 0.000 1.028 73 V CA -1.895 60.538 62.300 0.222 0.000 0.860 73 V CB 1.206 33.023 31.823 -0.010 0.000 0.990 73 V HN 0.501 nan 8.190 nan 0.000 0.453 74 P HA 0.251 nan 4.420 nan 0.000 0.271 74 P C -0.414 177.002 177.300 0.193 0.000 1.233 74 P CA 0.361 63.584 63.100 0.204 0.000 0.764 74 P CB 0.355 32.163 31.700 0.181 0.000 0.825 75 T N 2.331 117.011 114.554 0.211 0.000 2.928 75 T HA 0.598 4.948 4.350 0.000 0.000 0.296 75 T C -0.519 174.322 174.700 0.235 0.000 1.000 75 T CA -0.515 61.732 62.100 0.245 0.000 0.989 75 T CB 1.603 70.675 68.868 0.340 0.000 1.005 75 T HN 0.219 nan 8.240 nan 0.000 0.442 76 A N 3.492 126.404 122.820 0.154 0.000 2.320 76 A HA 0.759 5.080 4.320 0.000 0.000 0.287 76 A C -0.805 176.861 177.584 0.136 0.000 1.181 76 A CA -0.439 51.641 52.037 0.071 0.000 0.831 76 A CB -0.234 18.794 19.000 0.048 0.000 1.102 76 A HN 0.894 nan 8.150 nan 0.000 0.513 77 Y N -0.121 120.212 120.300 0.055 0.000 2.571 77 Y HA 0.762 5.312 4.550 0.000 0.000 0.341 77 Y C -0.105 175.838 175.900 0.071 0.000 1.076 77 Y CA -1.047 57.048 58.100 -0.008 0.000 1.029 77 Y CB 0.859 39.339 38.460 0.034 0.000 1.308 77 Y HN 0.805 nan 8.280 nan 0.000 0.461 78 G N 1.410 110.346 108.800 0.226 0.000 2.495 78 G HA2 0.609 4.569 3.960 0.000 0.000 0.318 78 G HA3 0.609 4.569 3.960 0.000 0.000 0.318 78 G C -2.175 172.952 174.900 0.379 0.000 1.257 78 G CA -1.011 44.215 45.100 0.209 0.000 0.962 78 G HN 1.157 nan 8.290 nan 0.000 0.483 79 Y N 0.017 120.464 120.300 0.245 0.000 2.609 79 Y HA 0.804 5.354 4.550 0.000 0.000 0.336 79 Y C -1.609 174.390 175.900 0.164 0.000 1.129 79 Y CA -1.668 56.611 58.100 0.300 0.000 1.040 79 Y CB 1.862 40.681 38.460 0.598 0.000 1.310 79 Y HN 0.671 nan 8.280 nan 0.000 0.460 80 I N 3.848 124.486 120.570 0.113 0.000 2.692 80 I HA 0.613 4.783 4.170 0.000 0.000 0.293 80 I C -1.947 174.250 176.117 0.133 0.000 1.200 80 I CA -1.001 60.278 61.300 -0.035 0.000 1.036 80 I CB 1.742 39.703 38.000 -0.064 0.000 1.258 80 I HN 0.765 nan 8.210 nan 0.000 0.421 81 I N 5.942 126.575 120.570 0.106 0.000 2.509 81 I HA 0.483 4.653 4.170 0.000 0.000 0.293 81 I C -0.477 175.686 176.117 0.077 0.000 1.020 81 I CA -0.513 60.868 61.300 0.135 0.000 1.088 81 I CB 2.048 40.157 38.000 0.180 0.000 1.267 81 I HN 0.494 nan 8.210 nan 0.000 0.430 82 S N 3.087 118.836 115.700 0.082 0.000 2.541 82 S HA 0.365 4.836 4.470 0.000 0.000 0.280 82 S C -0.553 174.087 174.600 0.068 0.000 1.112 82 S CA -0.685 57.553 58.200 0.064 0.000 0.925 82 S CB 1.363 64.602 63.200 0.064 0.000 1.067 82 S HN 0.742 nan 8.310 nan 0.000 0.479 83 D N 2.626 123.056 120.400 0.050 0.000 2.462 83 D HA 0.140 4.780 4.640 0.000 0.000 0.221 83 D C -0.122 176.200 176.300 0.037 0.000 1.173 83 D CA -0.065 53.962 54.000 0.045 0.000 0.831 83 D CB 0.048 40.869 40.800 0.036 0.000 1.001 83 D HN 0.234 nan 8.370 nan 0.000 0.499 84 V N 2.029 121.966 119.914 0.037 0.000 2.353 84 V HA 0.284 4.404 4.120 0.000 0.000 0.264 84 V C -2.169 173.942 176.094 0.028 0.000 1.049 84 V CA -1.555 60.762 62.300 0.028 0.000 0.896 84 V CB 0.944 32.781 31.823 0.023 0.000 1.025 84 V HN -0.054 nan 8.190 nan 0.000 0.475 85 P HA 0.169 nan 4.420 nan 0.000 0.264 85 P C 1.130 178.435 177.300 0.008 0.000 1.183 85 P CA 1.476 64.585 63.100 0.016 0.000 0.763 85 P CB 0.660 32.368 31.700 0.013 0.000 0.807 86 G N 1.891 110.690 108.800 -0.001 0.000 2.304 86 G HA2 -0.308 3.652 3.960 0.000 0.000 0.252 86 G HA3 -0.308 3.652 3.960 0.000 0.000 0.252 86 G C 0.312 175.210 174.900 -0.005 0.000 1.014 86 G CA 0.061 45.156 45.100 -0.009 0.000 0.619 86 G HN 0.635 nan 8.290 nan 0.000 0.525 87 E N 1.655 121.860 120.200 0.008 0.000 2.366 87 E HA 0.415 4.765 4.350 0.000 0.000 0.266 87 E C -0.171 176.441 176.600 0.020 0.000 1.015 87 E CA 0.200 56.609 56.400 0.016 0.000 0.906 87 E CB 0.248 29.962 29.700 0.025 0.000 0.979 87 E HN 0.164 nan 8.360 nan 0.000 0.443 88 T N 5.982 120.548 114.554 0.019 0.000 2.771 88 T HA 0.379 4.729 4.350 0.000 0.000 0.291 88 T C 0.093 174.823 174.700 0.049 0.000 0.954 88 T CA -0.439 61.676 62.100 0.026 0.000 1.045 88 T CB 0.108 68.986 68.868 0.016 0.000 0.917 88 T HN 0.433 nan 8.240 nan 0.000 0.484 89 I N -0.109 120.508 120.570 0.079 0.000 2.646 89 I HA 0.874 5.044 4.170 0.000 0.000 0.299 89 I C -0.357 175.816 176.117 0.094 0.000 1.036 89 I CA -0.737 60.611 61.300 0.080 0.000 1.074 89 I CB 2.336 40.392 38.000 0.093 0.000 1.258 89 I HN 0.387 nan 8.210 nan 0.000 0.430 90 S N 2.536 118.278 115.700 0.070 0.000 2.595 90 S HA 0.935 5.405 4.470 0.000 0.000 0.281 90 S C -0.896 173.738 174.600 0.057 0.000 1.117 90 S CA -0.688 57.562 58.200 0.082 0.000 0.873 90 S CB 2.038 65.297 63.200 0.098 0.000 1.108 90 S HN 1.028 nan 8.310 nan 0.000 0.477 91 A N 0.766 123.630 122.820 0.073 0.000 2.486 91 A HA 0.954 5.274 4.320 0.000 0.000 0.300 91 A C -1.021 176.600 177.584 0.062 0.000 1.048 91 A CA -0.539 51.531 52.037 0.054 0.000 0.696 91 A CB 1.445 20.482 19.000 0.060 0.000 1.278 91 A HN 1.312 nan 8.150 nan 0.000 0.405 92 A N 0.869 123.735 122.820 0.077 0.000 2.587 92 A HA 0.880 5.200 4.320 0.000 0.000 0.293 92 A C -1.434 176.178 177.584 0.045 0.000 1.087 92 A CA -0.354 51.722 52.037 0.064 0.000 0.692 92 A CB 1.209 20.270 19.000 0.101 0.000 1.291 92 A HN 1.892 nan 8.150 nan 0.000 0.407 93 I N 0.676 121.256 120.570 0.017 0.000 2.722 93 I HA 0.689 4.860 4.170 0.000 0.000 0.295 93 I C -0.273 175.851 176.117 0.013 0.000 1.161 93 I CA 0.252 61.558 61.300 0.011 0.000 1.032 93 I CB 2.372 40.358 38.000 -0.022 0.000 1.244 93 I HN 0.971 nan 8.210 nan 0.000 0.421 94 S N 5.572 121.283 115.700 0.019 0.000 2.595 94 S HA 0.884 5.354 4.470 0.000 0.000 0.281 94 S C -1.491 173.123 174.600 0.023 0.000 1.117 94 S CA -0.700 57.507 58.200 0.012 0.000 0.873 94 S CB 2.003 65.206 63.200 0.004 0.000 1.108 94 S HN 0.441 nan 8.310 nan 0.000 0.477 95 V N 1.431 121.355 119.914 0.017 0.000 2.447 95 V HA 0.734 4.854 4.120 0.000 0.000 0.292 95 V C 0.123 176.223 176.094 0.010 0.000 1.021 95 V CA -0.609 61.712 62.300 0.035 0.000 0.850 95 V CB 1.124 32.969 31.823 0.037 0.000 1.005 95 V HN 1.228 nan 8.190 nan 0.000 0.426 96 A N 6.828 129.667 122.820 0.031 0.000 2.302 96 A HA 0.747 5.067 4.320 0.000 0.000 0.295 96 A C -0.267 177.285 177.584 -0.053 0.000 1.235 96 A CA -0.193 51.773 52.037 -0.118 0.000 0.876 96 A CB -0.053 18.860 19.000 -0.144 0.000 1.133 96 A HN 0.791 nan 8.150 nan 0.000 0.533 97 I N 5.529 126.016 120.570 -0.138 0.000 2.331 97 I HA 0.296 4.466 4.170 0.000 0.000 0.292 97 I C -1.944 174.164 176.117 -0.015 0.000 0.998 97 I CA -2.120 59.181 61.300 0.002 0.000 1.267 97 I CB 2.004 40.000 38.000 -0.008 0.000 1.386 97 I HN 0.490 nan 8.210 nan 0.000 0.476 98 P HA 0.146 nan 4.420 nan 0.000 0.278 98 P C -0.139 177.243 177.300 0.136 0.000 1.238 98 P CA -0.537 62.784 63.100 0.369 0.000 0.794 98 P CB 1.792 33.737 31.700 0.409 0.000 0.955 99 K N 1.537 122.008 120.400 0.119 0.000 2.025 99 K HA -0.107 4.213 4.320 0.000 0.000 0.207 99 K C 0.615 177.225 176.600 0.018 0.000 1.049 99 K CA 1.304 57.620 56.287 0.048 0.000 0.933 99 K CB -0.708 31.820 32.500 0.048 0.000 0.714 99 K HN 0.423 nan 8.250 nan 0.000 0.438 100 D N 0.566 120.963 120.400 -0.005 0.000 2.336 100 D HA 0.010 4.650 4.640 0.000 0.000 0.249 100 D C 0.146 176.405 176.300 -0.069 0.000 1.213 100 D CA 0.053 54.016 54.000 -0.062 0.000 0.870 100 D CB 0.816 41.536 40.800 -0.133 0.000 1.076 100 D HN -0.048 nan 8.370 nan 0.000 0.483 101 K N 1.813 122.185 120.400 -0.047 0.000 2.362 101 K HA -0.081 4.239 4.320 0.000 0.000 0.200 101 K C 1.711 178.274 176.600 -0.061 0.000 1.046 101 K CA 0.453 56.719 56.287 -0.036 0.000 0.952 101 K CB -0.402 32.086 32.500 -0.020 0.000 0.753 101 K HN 0.472 nan 8.250 nan 0.000 0.466 102 S N 0.027 115.669 115.700 -0.096 0.000 2.481 102 S HA 0.020 4.490 4.470 0.000 0.000 0.231 102 S C 1.039 175.538 174.600 -0.168 0.000 0.996 102 S CA -0.056 58.078 58.200 -0.110 0.000 0.942 102 S CB -0.295 62.838 63.200 -0.112 0.000 0.768 102 S HN 0.105 nan 8.310 nan 0.000 0.520 103 L N 2.002 123.075 121.223 -0.250 0.000 2.421 103 L HA 0.408 4.748 4.340 0.000 0.000 0.263 103 L C 0.936 177.709 176.870 -0.161 0.000 1.122 103 L CA -1.220 53.367 54.840 -0.421 0.000 0.804 103 L CB 0.837 42.384 42.059 -0.854 0.000 1.150 103 L HN 0.430 nan 8.230 nan 0.000 0.457 104 C N -0.039 119.230 119.300 -0.052 0.000 2.500 104 C HA 0.758 5.218 4.460 0.000 0.000 0.367 104 C C 0.757 175.917 174.990 0.283 0.000 1.283 104 C CA -0.745 58.352 59.018 0.132 0.000 2.456 104 C CB 0.188 28.032 27.740 0.173 0.000 2.457 104 C HN 0.841 nan 8.230 nan 0.000 0.632 105 G N 0.725 109.673 108.800 0.248 0.000 2.437 105 G HA2 0.589 4.549 3.960 0.000 0.000 0.319 105 G HA3 0.589 4.549 3.960 0.000 0.000 0.319 105 G C -0.984 174.093 174.900 0.294 0.000 1.158 105 G CA -0.886 44.410 45.100 0.326 0.000 0.899 105 G HN 0.898 nan 8.290 nan 0.000 0.502 106 L N 1.220 122.662 121.223 0.365 0.000 2.296 106 L HA 0.473 4.813 4.340 0.000 0.000 0.286 106 L C -0.298 176.664 176.870 0.152 0.000 1.023 106 L CA -0.593 54.387 54.840 0.233 0.000 0.812 106 L CB 1.742 43.960 42.059 0.266 0.000 1.223 106 L HN 0.279 nan 8.230 nan 0.000 0.421 107 I N 4.076 124.704 120.570 0.097 0.000 2.339 107 I HA 0.389 4.559 4.170 0.000 0.000 0.290 107 I C -0.171 175.977 176.117 0.052 0.000 0.994 107 I CA -0.249 61.092 61.300 0.068 0.000 1.191 107 I CB 1.528 39.562 38.000 0.058 0.000 1.343 107 I HN 0.457 nan 8.210 nan 0.000 0.458 108 M N 5.421 125.049 119.600 0.047 0.000 2.598 108 M HA 0.474 4.954 4.480 0.000 0.000 0.317 108 M C -0.669 175.659 176.300 0.047 0.000 1.179 108 M CA -0.732 54.595 55.300 0.044 0.000 0.936 108 M CB 2.017 34.642 32.600 0.042 0.000 1.713 108 M HN 0.523 nan 8.290 nan 0.000 0.460 109 E N 1.152 121.388 120.200 0.059 0.000 2.340 109 E HA 0.713 5.064 4.350 0.000 0.000 0.273 109 E C -1.873 174.810 176.600 0.140 0.000 0.891 109 E CA -0.759 55.683 56.400 0.071 0.000 0.757 109 E CB 2.440 32.160 29.700 0.033 0.000 1.231 109 E HN 0.516 nan 8.360 nan 0.000 0.439 110 Y N 0.589 120.883 120.300 -0.010 0.000 2.571 110 Y HA 0.524 5.074 4.550 0.000 0.000 0.341 110 Y C -1.789 174.109 175.900 -0.004 0.000 1.076 110 Y CA -0.638 57.456 58.100 -0.010 0.000 1.029 110 Y CB 1.854 40.309 38.460 -0.009 0.000 1.308 110 Y HN 0.803 nan 8.280 nan 0.000 0.461 111 E N 3.132 122.837 120.200 -0.826 0.000 2.392 111 E HA 0.738 5.088 4.350 0.000 0.000 0.279 111 E C -1.434 174.679 176.600 -0.811 0.000 0.964 111 E CA -0.664 55.407 56.400 -0.547 0.000 0.777 111 E CB 1.908 31.447 29.700 -0.269 0.000 1.249 111 E HN 1.071 nan 8.360 nan 0.000 0.449 112 G N 0.924 109.499 108.800 -0.374 0.000 2.349 112 G HA2 0.326 4.286 3.960 0.000 0.000 0.294 112 G HA3 0.326 4.286 3.960 0.000 0.000 0.294 112 G C -1.471 173.401 174.900 -0.046 0.000 1.380 112 G CA -1.001 43.966 45.100 -0.223 0.000 0.811 112 G HN 0.293 nan 8.290 nan 0.000 0.519 113 K N 0.551 120.947 120.400 -0.008 0.000 2.187 113 K HA 0.472 4.792 4.320 0.000 0.000 0.242 113 K C -0.077 176.551 176.600 0.048 0.000 1.179 113 K CA -0.210 56.090 56.287 0.021 0.000 1.097 113 K CB -0.349 32.160 32.500 0.014 0.000 1.634 113 K HN 0.739 nan 8.250 nan 0.000 0.335 114 C N -1.945 117.395 119.300 0.066 0.000 3.336 114 C HA 0.604 5.065 4.460 0.000 0.000 0.339 114 C C 0.303 175.337 174.990 0.073 0.000 1.468 114 C CA -1.236 57.829 59.018 0.078 0.000 1.287 114 C CB 1.019 28.833 27.740 0.123 0.000 1.682 114 C HN 0.575 nan 8.230 nan 0.000 0.451 115 S N 0.424 116.161 115.700 0.062 0.000 2.614 115 S HA 0.264 4.734 4.470 0.000 0.000 0.265 115 S C 0.869 175.507 174.600 0.063 0.000 1.303 115 S CA 0.116 58.346 58.200 0.052 0.000 1.000 115 S CB 0.831 64.051 63.200 0.034 0.000 0.935 115 S HN 1.106 nan 8.310 nan 0.000 0.551 116 K N 0.984 121.416 120.400 0.054 0.000 2.063 116 K HA -0.174 4.147 4.320 0.000 0.000 0.208 116 K C 2.143 178.769 176.600 0.044 0.000 1.048 116 K CA 1.583 57.903 56.287 0.055 0.000 0.928 116 K CB -0.293 32.233 32.500 0.044 0.000 0.713 116 K HN 0.708 nan 8.250 nan 0.000 0.442 117 K N 0.546 120.964 120.400 0.030 0.000 2.032 117 K HA -0.227 4.093 4.320 0.000 0.000 0.209 117 K C 2.084 178.691 176.600 0.010 0.000 1.048 117 K CA 1.944 58.241 56.287 0.016 0.000 0.927 117 K CB -0.075 32.431 32.500 0.011 0.000 0.712 117 K HN 0.072 nan 8.250 nan 0.000 0.441 118 E N 0.403 120.615 120.200 0.019 0.000 2.072 118 E HA -0.115 4.236 4.350 0.000 0.000 0.191 118 E C 1.599 178.196 176.600 -0.005 0.000 0.985 118 E CA 1.542 57.946 56.400 0.006 0.000 0.801 118 E CB -0.233 29.484 29.700 0.028 0.000 0.750 118 E HN 0.376 nan 8.360 nan 0.000 0.452 119 A N 0.586 123.451 122.820 0.074 0.000 1.902 119 A HA -0.214 4.107 4.320 0.000 0.000 0.217 119 A C 2.231 179.842 177.584 0.044 0.000 1.181 119 A CA 1.807 53.936 52.037 0.153 0.000 0.623 119 A CB -0.700 18.447 19.000 0.245 0.000 0.818 119 A HN 0.424 nan 8.150 nan 0.000 0.443 120 E N -0.277 119.940 120.200 0.028 0.000 2.106 120 E HA -0.216 4.134 4.350 0.000 0.000 0.192 120 E C 2.065 178.644 176.600 -0.036 0.000 0.984 120 E CA 1.425 57.828 56.400 0.004 0.000 0.806 120 E CB -0.110 29.595 29.700 0.008 0.000 0.750 120 E HN 0.622 nan 8.360 nan 0.000 0.458 121 K N -0.336 120.034 120.400 -0.051 0.000 2.057 121 K HA -0.126 4.194 4.320 0.000 0.000 0.207 121 K C 2.000 178.530 176.600 -0.117 0.000 1.049 121 K CA 1.827 58.072 56.287 -0.070 0.000 0.931 121 K CB -0.060 32.404 32.500 -0.061 0.000 0.714 121 K HN 0.073 nan 8.250 nan 0.000 0.440 122 T N 0.496 114.930 114.554 -0.201 0.000 2.708 122 T HA -0.129 4.221 4.350 0.000 0.000 0.266 122 T C 1.754 176.303 174.700 -0.252 0.000 1.037 122 T CA 1.318 63.216 62.100 -0.337 0.000 1.146 122 T CB -0.221 68.178 68.868 -0.782 0.000 0.865 122 T HN 0.067 nan 8.240 nan 0.000 0.435 123 V N 1.369 121.180 119.914 -0.172 0.000 2.515 123 V HA -0.135 3.985 4.120 0.000 0.000 0.250 123 V C 2.540 178.610 176.094 -0.040 0.000 1.058 123 V CA 1.625 63.894 62.300 -0.053 0.000 1.064 123 V CB -0.410 31.432 31.823 0.033 0.000 0.675 123 V HN 0.376 nan 8.190 nan 0.000 0.461 124 R N -0.399 120.071 120.500 -0.050 0.000 2.092 124 R HA -0.155 4.185 4.340 0.000 0.000 0.231 124 R C 2.268 178.540 176.300 -0.046 0.000 1.119 124 R CA 1.546 57.620 56.100 -0.043 0.000 0.970 124 R CB -0.269 30.005 30.300 -0.043 0.000 0.864 124 R HN 0.480 nan 8.270 nan 0.000 0.440 125 E N 1.031 121.195 120.200 -0.060 0.000 2.106 125 E HA -0.132 4.218 4.350 0.000 0.000 0.192 125 E C 1.826 178.402 176.600 -0.040 0.000 0.984 125 E CA 1.423 57.791 56.400 -0.054 0.000 0.806 125 E CB -0.037 29.620 29.700 -0.072 0.000 0.750 125 E HN 0.195 nan 8.360 nan 0.000 0.458 126 M N -0.349 119.224 119.600 -0.046 0.000 2.117 126 M HA -0.128 4.352 4.480 0.000 0.000 0.262 126 M C 2.259 178.565 176.300 0.010 0.000 1.065 126 M CA 1.676 56.964 55.300 -0.020 0.000 1.114 126 M CB -0.253 32.338 32.600 -0.015 0.000 1.361 126 M HN 0.235 nan 8.290 nan 0.000 0.408 127 A N 0.374 123.202 122.820 0.013 0.000 1.877 127 A HA -0.211 4.110 4.320 0.000 0.000 0.216 127 A C 2.131 179.755 177.584 0.066 0.000 1.186 127 A CA 1.997 54.061 52.037 0.046 0.000 0.620 127 A CB -0.686 18.319 19.000 0.008 0.000 0.822 127 A HN 0.462 nan 8.150 nan 0.000 0.443 128 K N -0.208 120.198 120.400 0.010 0.000 2.032 128 K HA -0.141 4.179 4.320 0.000 0.000 0.209 128 K C 1.823 178.463 176.600 0.066 0.000 1.048 128 K CA 1.828 58.124 56.287 0.015 0.000 0.927 128 K CB -0.360 32.131 32.500 -0.015 0.000 0.712 128 K HN 0.498 nan 8.250 nan 0.000 0.441 129 I N 0.709 121.300 120.570 0.034 0.000 2.226 129 I HA -0.196 3.975 4.170 0.000 0.000 0.245 129 I C 2.470 178.599 176.117 0.020 0.000 1.100 129 I CA 1.348 62.660 61.300 0.019 0.000 1.374 129 I CB -0.613 37.384 38.000 -0.005 0.000 1.057 129 I HN 0.415 nan 8.210 nan 0.000 0.413 130 G N 0.500 109.326 108.800 0.042 0.000 2.442 130 G HA2 -0.262 3.699 3.960 0.000 0.000 0.219 130 G HA3 -0.262 3.699 3.960 0.000 0.000 0.219 130 G C 1.511 176.374 174.900 -0.062 0.000 1.141 130 G CA 0.600 45.696 45.100 -0.006 0.000 0.763 130 G HN 0.224 nan 8.290 nan 0.000 0.554 131 F N 1.081 120.962 119.950 -0.114 0.000 2.259 131 F HA 0.128 4.655 4.527 0.000 0.000 0.298 131 F C 2.734 178.474 175.800 -0.101 0.000 1.088 131 F CA 1.133 59.074 58.000 -0.099 0.000 1.358 131 F CB -0.069 38.951 39.000 0.033 0.000 1.040 131 F HN 0.228 nan 8.300 nan 0.000 0.505 132 E N -0.413 119.840 120.200 0.089 0.000 2.106 132 E HA -0.224 4.126 4.350 0.000 0.000 0.192 132 E C 2.206 178.775 176.600 -0.052 0.000 0.984 132 E CA 1.317 57.735 56.400 0.029 0.000 0.806 132 E CB -0.255 29.462 29.700 0.028 0.000 0.750 132 E HN 0.408 nan 8.360 nan 0.000 0.458 133 M N 0.102 119.641 119.600 -0.102 0.000 2.213 133 M HA -0.131 4.349 4.480 0.000 0.000 0.263 133 M C 2.085 178.249 176.300 -0.227 0.000 1.062 133 M CA 1.413 56.628 55.300 -0.141 0.000 1.105 133 M CB -0.045 32.469 32.600 -0.143 0.000 1.385 133 M HN -0.035 nan 8.290 nan 0.000 0.417 134 R N -0.392 119.869 120.500 -0.399 0.000 2.210 134 R HA 0.113 4.453 4.340 0.000 0.000 0.203 134 R C 1.122 177.213 176.300 -0.348 0.000 1.010 134 R CA 0.645 56.358 56.100 -0.645 0.000 1.008 134 R CB 0.103 29.436 30.300 -1.612 0.000 0.923 134 R HN 0.534 nan 8.270 nan 0.000 0.469 135 G N 0.624 109.334 108.800 -0.150 0.000 2.198 135 G HA2 -0.195 3.765 3.960 0.000 0.000 0.257 135 G HA3 -0.195 3.765 3.960 0.000 0.000 0.257 135 G C -0.629 174.421 174.900 0.250 0.000 1.042 135 G CA -0.138 44.995 45.100 0.055 0.000 0.791 135 G HN 0.121 nan 8.290 nan 0.000 0.502 136 W N 0.183 121.465 121.300 -0.030 0.000 2.448 136 W HA 0.637 5.297 4.660 0.000 0.000 0.339 136 W C 0.562 177.221 176.519 0.232 0.000 1.124 136 W CA -1.965 55.379 57.345 -0.001 0.000 1.262 136 W CB 0.734 30.013 29.460 -0.300 0.000 1.251 136 W HN 0.268 nan 8.180 nan 0.000 0.597 137 E N 1.986 122.439 120.200 0.423 0.000 2.259 137 E HA 0.224 4.574 4.350 0.000 0.000 0.281 137 E C -0.978 175.846 176.600 0.374 0.000 1.037 137 E CA -0.657 55.931 56.400 0.313 0.000 0.854 137 E CB 0.785 30.581 29.700 0.161 0.000 1.051 137 E HN 0.311 nan 8.360 nan 0.000 0.409 138 L N 5.260 126.600 121.223 0.195 0.000 2.281 138 L HA 0.146 4.486 4.340 0.000 0.000 0.285 138 L C 0.455 177.268 176.870 -0.095 0.000 1.074 138 L CA 0.357 55.108 54.840 -0.150 0.000 0.817 138 L CB 1.230 43.110 42.059 -0.298 0.000 1.168 138 L HN 0.691 nan 8.230 nan 0.000 0.434 139 D N 3.762 124.096 120.400 -0.110 0.000 2.154 139 D HA 0.029 4.669 4.640 0.000 0.000 0.211 139 D C 0.299 176.547 176.300 -0.087 0.000 0.977 139 D CA 1.197 55.162 54.000 -0.059 0.000 0.869 139 D CB 0.420 41.203 40.800 -0.028 0.000 1.022 139 D HN 0.671 nan 8.370 nan 0.000 0.461 140 R N -1.346 119.078 120.500 -0.127 0.000 2.728 140 R HA 0.534 4.874 4.340 0.000 0.000 0.274 140 R C -1.473 174.744 176.300 -0.139 0.000 1.030 140 R CA -0.818 55.216 56.100 -0.110 0.000 0.876 140 R CB 0.502 30.765 30.300 -0.062 0.000 1.259 140 R HN -0.018 nan 8.270 nan 0.000 0.468 141 I N 0.992 121.499 120.570 -0.104 0.000 2.447 141 I HA 0.304 4.474 4.170 0.000 0.000 0.287 141 I C -0.889 175.198 176.117 -0.050 0.000 1.023 141 I CA -0.843 60.403 61.300 -0.091 0.000 1.083 141 I CB 2.124 40.069 38.000 -0.092 0.000 1.245 141 I HN 0.684 nan 8.210 nan 0.000 0.434 142 E N 5.767 125.947 120.200 -0.034 0.000 2.175 142 E HA 0.650 5.000 4.350 0.000 0.000 0.278 142 E C -1.036 175.558 176.600 -0.011 0.000 0.969 142 E CA -0.346 56.044 56.400 -0.017 0.000 0.796 142 E CB 1.360 31.055 29.700 -0.008 0.000 1.104 142 E HN 0.613 nan 8.360 nan 0.000 0.395 143 S N 4.017 119.712 115.700 -0.008 0.000 2.607 143 S HA 0.710 5.180 4.470 0.000 0.000 0.273 143 S C -0.850 173.750 174.600 -0.000 0.000 1.148 143 S CA -0.964 57.234 58.200 -0.003 0.000 0.833 143 S CB 0.946 64.142 63.200 -0.006 0.000 1.130 143 S HN 0.640 nan 8.310 nan 0.000 0.470 144 I N 0.258 120.829 120.570 0.002 0.000 2.802 144 I HA 0.819 4.989 4.170 0.000 0.000 0.298 144 I C -1.334 174.788 176.117 0.009 0.000 1.176 144 I CA -0.790 60.512 61.300 0.004 0.000 1.025 144 I CB 1.938 39.938 38.000 -0.001 0.000 1.243 144 I HN 1.211 nan 8.210 nan 0.000 0.424 145 A N 5.361 128.191 122.820 0.018 0.000 2.594 145 A HA 0.854 5.175 4.320 0.000 0.000 0.291 145 A C -2.016 175.591 177.584 0.039 0.000 1.105 145 A CA -0.551 51.505 52.037 0.032 0.000 0.694 145 A CB 2.057 21.083 19.000 0.042 0.000 1.291 145 A HN 0.700 nan 8.150 nan 0.000 0.410 146 V N 0.612 120.558 119.914 0.054 0.000 2.932 146 V HA 0.700 4.820 4.120 0.000 0.000 0.307 146 V C -1.332 174.814 176.094 0.086 0.000 1.147 146 V CA -0.275 62.066 62.300 0.067 0.000 0.951 146 V CB 2.051 33.918 31.823 0.073 0.000 1.031 146 V HN 1.222 nan 8.190 nan 0.000 0.426 147 E N 4.087 124.343 120.200 0.093 0.000 2.277 147 E HA 0.708 5.058 4.350 0.000 0.000 0.266 147 E C -1.595 175.097 176.600 0.154 0.000 0.901 147 E CA -0.875 55.588 56.400 0.105 0.000 0.782 147 E CB 2.635 32.376 29.700 0.069 0.000 1.228 147 E HN 0.807 nan 8.360 nan 0.000 0.424 148 H N 0.108 119.202 119.070 0.040 0.000 2.856 148 H HA 0.323 4.879 4.556 0.000 0.000 0.355 148 H C -1.535 173.811 175.328 0.031 0.000 1.079 148 H CA -0.435 55.635 56.048 0.036 0.000 1.240 148 H CB 2.246 32.035 29.762 0.045 0.000 1.701 148 H HN 0.504 nan 8.280 nan 0.000 0.527 149 T N 5.215 119.513 114.554 -0.426 0.000 2.738 149 T HA 0.230 4.580 4.350 0.000 0.000 0.298 149 T C -0.164 174.328 174.700 -0.347 0.000 0.962 149 T CA -0.632 61.316 62.100 -0.255 0.000 0.972 149 T CB 0.404 69.168 68.868 -0.174 0.000 0.928 149 T HN 0.358 nan 8.240 nan 0.000 0.474 150 V N 4.656 124.523 119.914 -0.078 0.000 2.540 150 V HA 0.012 4.132 4.120 0.000 0.000 0.297 150 V C 1.337 177.433 176.094 0.002 0.000 1.024 150 V CA 0.543 62.870 62.300 0.046 0.000 1.105 150 V CB 0.339 32.221 31.823 0.099 0.000 0.938 150 V HN 0.917 nan 8.190 nan 0.000 0.482 151 E N 3.255 123.476 120.200 0.035 0.000 2.132 151 E HA -0.007 4.343 4.350 0.000 0.000 0.193 151 E C 1.519 178.139 176.600 0.035 0.000 0.951 151 E CA 0.495 56.907 56.400 0.020 0.000 0.843 151 E CB 0.310 30.025 29.700 0.025 0.000 0.807 151 E HN 0.599 nan 8.360 nan 0.000 0.467 152 K N -0.326 120.108 120.400 0.056 0.000 2.606 152 K HA 0.315 4.635 4.320 0.000 0.000 0.199 152 K C -0.707 175.927 176.600 0.056 0.000 1.403 152 K CA 0.228 56.542 56.287 0.046 0.000 1.011 152 K CB 0.983 33.505 32.500 0.038 0.000 1.623 152 K HN 0.007 nan 8.250 nan 0.000 0.512 153 L N 1.001 122.268 121.223 0.074 0.000 2.661 153 L HA 0.659 5.000 4.340 0.000 0.000 0.263 153 L C -1.210 175.713 176.870 0.088 0.000 0.956 153 L CA -0.550 54.333 54.840 0.073 0.000 0.918 153 L CB 1.707 43.796 42.059 0.049 0.000 1.280 153 L HN 0.311 nan 8.230 nan 0.000 0.416 154 G N 1.996 110.864 108.800 0.113 0.000 2.569 154 G HA2 0.648 4.608 3.960 0.000 0.000 0.300 154 G HA3 0.648 4.608 3.960 0.000 0.000 0.300 154 G C -1.897 173.008 174.900 0.009 0.000 1.269 154 G CA -0.604 44.525 45.100 0.047 0.000 0.959 154 G HN 0.641 nan 8.290 nan 0.000 0.478 155 C N 0.461 119.681 119.300 -0.133 0.000 2.535 155 C HA 0.867 5.327 4.460 0.000 0.000 0.319 155 C C 0.156 175.135 174.990 -0.019 0.000 1.171 155 C CA -0.088 58.940 59.018 0.017 0.000 1.394 155 C CB 0.271 28.067 27.740 0.093 0.000 1.990 155 C HN 1.192 nan 8.230 nan 0.000 0.466 156 A N 4.824 127.718 122.820 0.123 0.000 2.318 156 A HA 0.867 5.187 4.320 0.000 0.000 0.324 156 A C -1.154 176.594 177.584 0.273 0.000 1.170 156 A CA -0.364 51.762 52.037 0.148 0.000 0.810 156 A CB 0.727 19.811 19.000 0.140 0.000 1.198 156 A HN 1.341 nan 8.150 nan 0.000 0.484 157 F N 2.015 121.995 119.950 0.049 0.000 2.569 157 F HA 0.725 5.252 4.527 0.000 0.000 0.312 157 F C -0.375 175.454 175.800 0.048 0.000 1.109 157 F CA -0.282 57.759 58.000 0.068 0.000 0.919 157 F CB 1.839 40.785 39.000 -0.090 0.000 1.211 157 F HN 0.857 nan 8.300 nan 0.000 0.446 158 A N 4.071 126.494 122.820 -0.663 0.000 2.455 158 A HA 0.977 5.297 4.320 0.000 0.000 0.300 158 A C -1.722 175.438 177.584 -0.707 0.000 1.040 158 A CA -0.060 51.658 52.037 -0.532 0.000 0.697 158 A CB 1.267 20.165 19.000 -0.171 0.000 1.265 158 A HN 1.729 nan 8.150 nan 0.000 0.407 159 A N 0.559 123.068 122.820 -0.519 0.000 2.594 159 A HA 0.937 5.257 4.320 0.000 0.000 0.291 159 A C -0.534 177.013 177.584 -0.062 0.000 1.105 159 A CA -0.034 51.849 52.037 -0.256 0.000 0.694 159 A CB 1.389 20.249 19.000 -0.234 0.000 1.291 159 A HN 2.467 nan 8.150 nan 0.000 0.410 160 A N 0.587 123.420 122.820 0.023 0.000 2.360 160 A HA 0.710 5.031 4.320 0.000 0.000 0.309 160 A C 0.072 177.705 177.584 0.082 0.000 1.311 160 A CA 0.225 52.288 52.037 0.043 0.000 0.805 160 A CB 0.115 19.140 19.000 0.043 0.000 1.144 160 A HN 2.226 nan 8.150 nan 0.000 0.486 161 A N 2.853 125.721 122.820 0.080 0.000 2.309 161 A HA 0.618 4.938 4.320 0.000 0.000 0.290 161 A C -0.412 177.240 177.584 0.114 0.000 1.206 161 A CA -0.255 51.843 52.037 0.101 0.000 0.850 161 A CB -0.124 18.914 19.000 0.063 0.000 1.118 161 A HN 0.706 nan 8.150 nan 0.000 0.523 162 L N 3.151 124.457 121.223 0.138 0.000 2.326 162 L HA 0.502 4.842 4.340 0.000 0.000 0.278 162 L C 0.239 177.251 176.870 0.237 0.000 1.092 162 L CA 0.356 55.263 54.840 0.111 0.000 0.810 162 L CB 0.483 42.572 42.059 0.051 0.000 1.153 162 L HN 0.880 nan 8.230 nan 0.000 0.439 163 W N 2.523 123.697 121.300 -0.209 0.000 3.121 163 W HA 0.397 5.057 4.660 -0.000 0.000 0.415 163 W C -1.600 174.616 176.519 -0.505 0.000 1.059 163 W CA -0.683 56.521 57.345 -0.235 0.000 1.185 163 W CB 1.477 30.940 29.460 0.004 0.000 1.478 163 W HN 0.205 nan 8.180 nan 0.000 0.615 164 Y N 2.116 122.112 120.300 -0.506 0.000 2.499 164 Y HA 0.343 4.894 4.550 0.000 0.000 0.347 164 Y C 0.510 176.334 175.900 -0.125 0.000 0.987 164 Y CA -1.006 56.876 58.100 -0.362 0.000 1.044 164 Y CB 1.841 39.959 38.460 -0.570 0.000 1.245 164 Y HN -0.051 nan 8.280 nan 0.000 0.461 165 K N 0.000 120.448 120.400 0.080 0.000 2.780 165 K HA 0.000 4.320 4.320 0.000 0.000 0.191 165 K CA 0.000 56.338 56.287 0.085 0.000 0.838 165 K CB 0.000 32.533 32.500 0.055 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543