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 2p9m_1_B DATA FIRST_RESID 3 DATA SEQUENCE DTLKNIKVKD VXTKNVITAK RHEGVVEAFE KXLKYKISSL PVIDDENKVI DATA SEQUENCE GIVTTTDIGY NLIRDKYTLE TTIGDVXTKD VITIHEDASI LEAIKKXDIX DATA SEQUENCE XXXXXIINQL PVVDKNNKLV GIISDGDIIR TISKI 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.301 176.300 0.001 0.000 2.045 3 D CA 0.000 54.001 54.000 0.001 0.000 0.868 3 D CB 0.000 40.801 40.800 0.001 0.000 0.688 4 T N 1.179 115.734 114.554 0.001 0.000 2.792 4 T HA 0.308 4.658 4.350 0.000 0.000 0.303 4 T C 0.600 175.302 174.700 0.002 0.000 1.310 4 T CA -0.605 61.496 62.100 0.002 0.000 1.007 4 T CB 1.031 69.900 68.868 0.001 0.000 1.335 4 T HN 0.292 nan 8.240 nan 0.000 0.504 5 L N 1.531 122.755 121.223 0.002 0.000 2.261 5 L HA -0.053 4.288 4.340 0.000 0.000 0.216 5 L C 2.451 179.324 176.870 0.004 0.000 1.114 5 L CA 1.268 56.110 54.840 0.003 0.000 0.777 5 L CB -0.238 41.823 42.059 0.003 0.000 0.910 5 L HN 0.584 nan 8.230 nan 0.000 0.440 6 K N -0.480 119.922 120.400 0.003 0.000 2.137 6 K HA -0.038 4.282 4.320 0.000 0.000 0.202 6 K C 1.674 178.276 176.600 0.003 0.000 1.052 6 K CA 0.724 57.013 56.287 0.003 0.000 0.961 6 K CB -0.074 32.427 32.500 0.002 0.000 0.741 6 K HN 0.213 nan 8.250 nan 0.000 0.452 7 N N 0.885 119.587 118.700 0.002 0.000 2.381 7 N HA -0.020 4.720 4.740 0.000 0.000 0.182 7 N C 0.313 175.825 175.510 0.003 0.000 1.025 7 N CA 0.741 53.792 53.050 0.002 0.000 0.888 7 N CB 0.057 38.545 38.487 0.002 0.000 0.965 7 N HN 0.121 nan 8.380 nan 0.000 0.438 8 I N 1.064 121.636 120.570 0.004 0.000 2.315 8 I HA 0.128 4.298 4.170 0.000 0.000 0.291 8 I C 0.125 176.246 176.117 0.006 0.000 1.006 8 I CA -0.586 60.716 61.300 0.004 0.000 1.265 8 I CB 1.215 39.217 38.000 0.004 0.000 1.387 8 I HN -0.213 nan 8.210 nan 0.000 0.475 9 K N 4.468 124.873 120.400 0.007 0.000 2.298 9 K HA 0.162 4.483 4.320 0.000 0.000 0.280 9 K C 1.050 177.656 176.600 0.010 0.000 1.032 9 K CA -0.374 55.919 56.287 0.010 0.000 0.958 9 K CB 1.755 34.261 32.500 0.010 0.000 0.978 9 K HN 0.425 nan 8.250 nan 0.000 0.472 10 V N 3.746 123.668 119.914 0.013 0.000 2.370 10 V HA -0.336 3.784 4.120 0.000 0.000 0.252 10 V C 2.167 178.266 176.094 0.008 0.000 1.068 10 V CA 1.821 64.127 62.300 0.011 0.000 1.061 10 V CB -0.481 31.352 31.823 0.016 0.000 0.656 10 V HN 0.789 nan 8.190 nan 0.000 0.455 11 K N -0.384 120.021 120.400 0.010 0.000 2.113 11 K HA -0.244 4.076 4.320 0.000 0.000 0.208 11 K C 1.823 178.425 176.600 0.003 0.000 1.047 11 K CA 1.876 58.166 56.287 0.006 0.000 0.928 11 K CB -0.305 32.200 32.500 0.009 0.000 0.716 11 K HN 0.536 nan 8.250 nan 0.000 0.446 12 D N 0.207 120.609 120.400 0.003 0.000 2.269 12 D HA -0.077 4.563 4.640 0.000 0.000 0.208 12 D C 0.981 177.281 176.300 0.000 0.000 0.963 12 D CA 0.735 54.736 54.000 0.001 0.000 0.864 12 D CB 0.064 40.865 40.800 0.002 0.000 0.936 12 D HN 0.133 nan 8.370 nan 0.000 0.505 16 K N 1.256 121.644 120.400 -0.019 0.000 2.416 16 K HA 0.696 5.016 4.320 0.000 0.000 0.244 16 K C 0.571 177.153 176.600 -0.029 0.000 1.044 16 K CA -0.913 55.361 56.287 -0.021 0.000 0.972 16 K CB 0.351 32.840 32.500 -0.019 0.000 1.286 16 K HN 0.537 nan 8.250 nan 0.000 0.500 17 N N -0.598 118.084 118.700 -0.030 0.000 2.725 17 N HA -0.147 4.593 4.740 0.000 0.000 0.249 17 N C -0.842 174.638 175.510 -0.050 0.000 1.103 17 N CA 0.941 53.968 53.050 -0.040 0.000 0.707 17 N CB -1.698 36.762 38.487 -0.045 0.000 1.043 17 N HN 0.392 nan 8.380 nan 0.000 0.553 18 V N -0.719 119.171 119.914 -0.040 0.000 2.775 18 V HA 0.488 4.608 4.120 0.000 0.000 0.299 18 V C 1.319 177.389 176.094 -0.041 0.000 1.062 18 V CA -1.034 61.242 62.300 -0.040 0.000 1.063 18 V CB 1.089 32.897 31.823 -0.025 0.000 0.994 18 V HN 0.231 nan 8.190 nan 0.000 0.483 19 I N 2.594 123.136 120.570 -0.046 0.000 2.662 19 I HA 0.836 5.006 4.170 0.000 0.000 0.291 19 I C 0.446 176.565 176.117 0.004 0.000 1.046 19 I CA 0.094 61.377 61.300 -0.028 0.000 1.361 19 I CB 1.514 39.490 38.000 -0.040 0.000 1.429 19 I HN 0.978 nan 8.210 nan 0.000 0.558 20 T N 1.867 116.429 114.554 0.013 0.000 2.716 20 T HA 0.891 5.241 4.350 0.000 0.000 0.286 20 T C -0.608 174.108 174.700 0.027 0.000 1.052 20 T CA -0.681 61.428 62.100 0.016 0.000 1.024 20 T CB 1.421 70.291 68.868 0.003 0.000 1.349 20 T HN 1.112 nan 8.240 nan 0.000 0.525 21 A N 0.672 123.503 122.820 0.019 0.000 2.449 21 A HA 0.799 5.119 4.320 0.000 0.000 0.302 21 A C -0.773 176.814 177.584 0.005 0.000 1.048 21 A CA -0.911 51.138 52.037 0.021 0.000 0.708 21 A CB 1.486 20.500 19.000 0.024 0.000 1.274 21 A HN 0.610 nan 8.150 nan 0.000 0.410 22 K N 0.684 121.089 120.400 0.008 0.000 2.095 22 K HA 0.296 4.616 4.320 0.000 0.000 0.252 22 K C 1.372 177.950 176.600 -0.037 0.000 0.977 22 K CA -0.676 55.607 56.287 -0.006 0.000 0.900 22 K CB 1.241 33.752 32.500 0.019 0.000 1.060 22 K HN 0.829 nan 8.250 nan 0.000 0.449 23 R N 0.337 120.774 120.500 -0.105 0.000 2.189 23 R HA -0.056 4.284 4.340 0.000 0.000 0.223 23 R C 0.603 176.762 176.300 -0.235 0.000 1.092 23 R CA 1.535 57.514 56.100 -0.203 0.000 0.989 23 R CB -0.251 29.868 30.300 -0.301 0.000 0.876 23 R HN 0.558 nan 8.270 nan 0.000 0.457 24 H N 0.096 119.160 119.070 -0.011 0.000 2.586 24 H HA 0.181 4.737 4.556 0.000 0.000 0.273 24 H C -0.235 175.086 175.328 -0.012 0.000 0.997 24 H CA -0.412 55.628 56.048 -0.013 0.000 1.177 24 H CB 0.464 30.220 29.762 -0.009 0.000 1.471 24 H HN 0.321 nan 8.280 nan 0.000 0.538 25 E N 1.259 121.506 120.200 0.078 0.000 2.384 25 E HA 0.088 4.438 4.350 0.000 0.000 0.266 25 E C 0.419 177.035 176.600 0.028 0.000 1.012 25 E CA -0.420 56.009 56.400 0.049 0.000 0.901 25 E CB 0.645 30.367 29.700 0.037 0.000 0.967 25 E HN 0.405 nan 8.360 nan 0.000 0.435 26 G N 2.502 111.318 108.800 0.026 0.000 2.432 26 G HA2 -0.042 3.918 3.960 0.000 0.000 0.239 26 G HA3 -0.042 3.918 3.960 0.000 0.000 0.239 26 G C 0.767 175.671 174.900 0.007 0.000 1.291 26 G CA -0.374 44.733 45.100 0.011 0.000 0.863 26 G HN 0.541 nan 8.290 nan 0.000 0.560 27 V N 2.815 122.709 119.914 -0.033 0.000 2.515 27 V HA -0.146 3.974 4.120 0.000 0.000 0.250 27 V C 2.722 178.863 176.094 0.079 0.000 1.058 27 V CA 1.984 64.265 62.300 -0.030 0.000 1.064 27 V CB -0.229 31.463 31.823 -0.219 0.000 0.675 27 V HN 0.508 nan 8.190 nan 0.000 0.461 28 V N 1.345 121.308 119.914 0.083 0.000 2.379 28 V HA -0.183 3.937 4.120 0.000 0.000 0.245 28 V C 2.547 178.736 176.094 0.159 0.000 1.044 28 V CA 2.147 64.530 62.300 0.139 0.000 1.036 28 V CB -0.775 31.108 31.823 0.101 0.000 0.664 28 V HN 0.787 nan 8.190 nan 0.000 0.453 29 E N 1.512 121.768 120.200 0.094 0.000 2.150 29 E HA -0.158 4.193 4.350 0.000 0.000 0.193 29 E C 2.195 178.833 176.600 0.062 0.000 0.985 29 E CA 1.416 57.854 56.400 0.064 0.000 0.814 29 E CB -0.400 29.324 29.700 0.039 0.000 0.752 29 E HN 0.528 nan 8.360 nan 0.000 0.466 30 A N 1.464 124.336 122.820 0.087 0.000 1.930 30 A HA -0.121 4.199 4.320 0.000 0.000 0.217 30 A C 1.970 179.633 177.584 0.132 0.000 1.175 30 A CA 1.061 53.153 52.037 0.091 0.000 0.627 30 A CB -0.806 18.247 19.000 0.089 0.000 0.815 30 A HN 0.320 nan 8.150 nan 0.000 0.443 31 F N 1.180 121.146 119.950 0.026 0.000 2.095 31 F HA -0.169 4.358 4.527 0.000 0.000 0.298 31 F C 2.176 177.978 175.800 0.004 0.000 1.104 31 F CA 2.189 60.208 58.000 0.031 0.000 1.232 31 F CB -0.390 38.641 39.000 0.052 0.000 0.987 31 F HN 0.376 nan 8.300 nan 0.000 0.475 32 E N 0.253 120.434 120.200 -0.032 0.000 2.153 32 E HA -0.192 4.158 4.350 0.000 0.000 0.194 32 E C 1.216 177.680 176.600 -0.227 0.000 0.988 32 E CA 0.702 57.003 56.400 -0.165 0.000 0.811 32 E CB -0.145 29.529 29.700 -0.042 0.000 0.746 32 E HN 0.331 nan 8.360 nan 0.000 0.466 36 K N 0.715 120.950 120.400 -0.275 0.000 2.063 36 K HA -0.115 4.205 4.320 0.000 0.000 0.208 36 K C 1.348 177.836 176.600 -0.186 0.000 1.048 36 K CA 1.967 58.068 56.287 -0.310 0.000 0.928 36 K CB 0.010 32.182 32.500 -0.547 0.000 0.713 36 K HN 0.265 nan 8.250 nan 0.000 0.442 37 Y N 0.646 120.913 120.300 -0.054 0.000 2.485 37 Y HA 0.265 4.815 4.550 0.000 0.000 0.260 37 Y C -0.165 175.713 175.900 -0.036 0.000 1.173 37 Y CA -0.317 57.760 58.100 -0.038 0.000 1.252 37 Y CB 0.293 38.734 38.460 -0.031 0.000 1.123 37 Y HN 0.000 nan 8.280 nan 0.000 0.524 38 K N 0.610 121.056 120.400 0.078 0.000 3.129 38 K HA -0.194 4.126 4.320 0.000 0.000 0.273 38 K C -0.039 176.585 176.600 0.040 0.000 1.123 38 K CA 0.853 57.161 56.287 0.036 0.000 0.800 38 K CB -2.092 30.429 32.500 0.035 0.000 1.238 38 K HN 0.487 nan 8.250 nan 0.000 0.492 39 I N -3.074 117.526 120.570 0.051 0.000 2.707 39 I HA 0.399 4.569 4.170 0.000 0.000 0.309 39 I C 1.177 177.316 176.117 0.036 0.000 1.001 39 I CA -0.206 61.122 61.300 0.047 0.000 1.129 39 I CB 2.041 40.082 38.000 0.067 0.000 1.308 39 I HN 0.050 nan 8.210 nan 0.000 0.466 40 S N 1.264 116.987 115.700 0.038 0.000 2.589 40 S HA 0.215 4.686 4.470 0.000 0.000 0.235 40 S C 0.455 175.087 174.600 0.053 0.000 1.051 40 S CA 0.292 58.519 58.200 0.046 0.000 0.978 40 S CB -0.187 63.035 63.200 0.038 0.000 0.929 40 S HN 0.946 nan 8.310 nan 0.000 0.523 41 S N 0.933 116.660 115.700 0.045 0.000 2.548 41 S HA 0.761 5.231 4.470 0.000 0.000 0.276 41 S C -1.488 173.136 174.600 0.041 0.000 1.129 41 S CA -0.735 57.492 58.200 0.045 0.000 0.931 41 S CB 1.565 64.785 63.200 0.034 0.000 1.068 41 S HN 0.119 nan 8.310 nan 0.000 0.480 42 L N 3.108 124.358 121.223 0.046 0.000 2.276 42 L HA 0.582 4.922 4.340 0.000 0.000 0.286 42 L C -2.521 174.363 176.870 0.024 0.000 1.024 42 L CA -1.878 52.985 54.840 0.039 0.000 0.826 42 L CB 1.183 43.272 42.059 0.051 0.000 1.211 42 L HN 0.518 nan 8.230 nan 0.000 0.422 43 P HA 0.107 nan 4.420 nan 0.000 0.268 43 P C -0.871 176.429 177.300 0.000 0.000 1.204 43 P CA -0.152 62.949 63.100 0.002 0.000 0.768 43 P CB 0.680 32.376 31.700 -0.006 0.000 0.842 44 V N 5.076 124.986 119.914 -0.006 0.000 2.407 44 V HA 0.413 4.534 4.120 0.000 0.000 0.278 44 V C 0.618 176.700 176.094 -0.019 0.000 1.037 44 V CA -0.360 61.932 62.300 -0.013 0.000 0.900 44 V CB 0.561 32.371 31.823 -0.022 0.000 0.983 44 V HN 0.409 nan 8.190 nan 0.000 0.459 45 I N 1.294 121.853 120.570 -0.018 0.000 2.957 45 I HA 0.859 5.029 4.170 0.000 0.000 0.310 45 I C -0.512 175.593 176.117 -0.021 0.000 1.063 45 I CA -0.954 60.335 61.300 -0.019 0.000 1.033 45 I CB 2.223 40.215 38.000 -0.013 0.000 1.230 45 I HN 0.613 nan 8.210 nan 0.000 0.447 46 D N 0.813 121.202 120.400 -0.018 0.000 2.437 46 D HA 0.213 4.854 4.640 0.000 0.000 0.259 46 D C 0.179 176.477 176.300 -0.004 0.000 1.118 46 D CA -0.469 53.523 54.000 -0.014 0.000 1.017 46 D CB 0.573 41.365 40.800 -0.014 0.000 1.120 46 D HN 0.499 nan 8.370 nan 0.000 0.541 47 D N -0.745 119.657 120.400 0.003 0.000 2.389 47 D HA -0.107 4.533 4.640 0.000 0.000 0.221 47 D C 0.416 176.718 176.300 0.004 0.000 0.974 47 D CA 0.856 54.860 54.000 0.007 0.000 0.923 47 D CB 0.037 40.845 40.800 0.014 0.000 0.892 47 D HN 0.553 nan 8.370 nan 0.000 0.518 48 E N -0.267 119.933 120.200 0.001 0.000 2.499 48 E HA 0.065 4.415 4.350 0.000 0.000 0.199 48 E C 0.081 176.678 176.600 -0.004 0.000 1.016 48 E CA -0.254 56.145 56.400 -0.001 0.000 0.933 48 E CB 0.254 29.954 29.700 0.000 0.000 1.050 48 E HN 0.022 nan 8.360 nan 0.000 0.462 49 N N 1.767 120.463 118.700 -0.006 0.000 2.878 49 N HA -0.198 4.542 4.740 0.000 0.000 0.247 49 N C -0.365 175.136 175.510 -0.015 0.000 1.021 49 N CA 0.821 53.864 53.050 -0.010 0.000 0.873 49 N CB -0.812 37.669 38.487 -0.009 0.000 1.128 49 N HN 0.110 nan 8.380 nan 0.000 0.571 50 K N 0.515 120.907 120.400 -0.014 0.000 2.298 50 K HA 0.310 4.631 4.320 0.000 0.000 0.280 50 K C -0.354 176.233 176.600 -0.022 0.000 1.032 50 K CA -0.418 55.859 56.287 -0.017 0.000 0.958 50 K CB 0.727 33.219 32.500 -0.012 0.000 0.978 50 K HN 0.013 nan 8.250 nan 0.000 0.472 51 V N 7.326 127.224 119.914 -0.028 0.000 2.439 51 V HA 0.024 4.144 4.120 0.000 0.000 0.271 51 V C 1.071 177.150 176.094 -0.025 0.000 1.040 51 V CA 0.127 62.410 62.300 -0.028 0.000 1.002 51 V CB 0.298 32.099 31.823 -0.036 0.000 1.000 51 V HN 0.754 nan 8.190 nan 0.000 0.477 52 I N 2.006 122.561 120.570 -0.025 0.000 4.082 52 I HA 0.733 4.903 4.170 0.000 0.000 0.337 52 I C 0.694 176.796 176.117 -0.025 0.000 1.352 52 I CA 0.130 61.415 61.300 -0.026 0.000 1.097 52 I CB 0.450 38.430 38.000 -0.032 0.000 1.048 52 I HN 0.639 nan 8.210 nan 0.000 0.393 53 G N 1.292 110.079 108.800 -0.022 0.000 2.315 53 G HA2 0.493 4.453 3.960 0.000 0.000 0.294 53 G HA3 0.493 4.453 3.960 0.000 0.000 0.294 53 G C -2.139 172.754 174.900 -0.010 0.000 1.300 53 G CA -0.548 44.542 45.100 -0.016 0.000 0.843 53 G HN 0.127 nan 8.290 nan 0.000 0.527 54 I N -0.163 120.405 120.570 -0.003 0.000 2.827 54 I HA 0.684 4.854 4.170 0.000 0.000 0.298 54 I C -0.701 175.426 176.117 0.017 0.000 1.235 54 I CA -1.195 60.109 61.300 0.006 0.000 1.021 54 I CB 2.327 40.330 38.000 0.006 0.000 1.259 54 I HN 0.830 nan 8.210 nan 0.000 0.427 55 V N 2.214 122.146 119.914 0.030 0.000 2.769 55 V HA 0.837 4.957 4.120 0.000 0.000 0.312 55 V C -0.256 175.877 176.094 0.065 0.000 1.061 55 V CA -0.284 62.046 62.300 0.050 0.000 0.931 55 V CB 1.383 33.241 31.823 0.059 0.000 1.010 55 V HN 0.806 nan 8.190 nan 0.000 0.433 56 T N -0.623 113.978 114.554 0.078 0.000 2.940 56 T HA 0.437 4.788 4.350 0.000 0.000 0.288 56 T C 0.884 175.669 174.700 0.141 0.000 1.033 56 T CA 0.269 62.421 62.100 0.088 0.000 1.033 56 T CB 1.554 70.459 68.868 0.062 0.000 1.079 56 T HN 0.737 nan 8.240 nan 0.000 0.496 57 T N 1.739 116.388 114.554 0.159 0.000 2.708 57 T HA -0.092 4.258 4.350 0.000 0.000 0.266 57 T C 2.098 176.956 174.700 0.262 0.000 1.037 57 T CA 2.061 64.317 62.100 0.260 0.000 1.146 57 T CB -0.832 68.144 68.868 0.179 0.000 0.865 57 T HN 0.826 nan 8.240 nan 0.000 0.435 58 T N 2.245 116.894 114.554 0.159 0.000 2.624 58 T HA -0.169 4.181 4.350 0.000 0.000 0.268 58 T C 1.685 176.449 174.700 0.107 0.000 1.041 58 T CA 1.732 63.903 62.100 0.118 0.000 1.159 58 T CB -0.534 68.368 68.868 0.058 0.000 0.863 58 T HN 0.376 nan 8.240 nan 0.000 0.434 59 D N 0.594 121.044 120.400 0.083 0.000 2.123 59 D HA 0.011 4.651 4.640 0.000 0.000 0.200 59 D C 2.194 178.571 176.300 0.129 0.000 0.976 59 D CA 0.456 54.502 54.000 0.077 0.000 0.831 59 D CB -0.302 40.526 40.800 0.048 0.000 0.974 59 D HN 0.258 nan 8.370 nan 0.000 0.469 60 I N 1.243 121.894 120.570 0.136 0.000 2.142 60 I HA -0.138 4.032 4.170 0.000 0.000 0.240 60 I C 2.609 178.610 176.117 -0.194 0.000 1.078 60 I CA 1.342 62.702 61.300 0.099 0.000 1.343 60 I CB -1.752 36.349 38.000 0.167 0.000 1.046 60 I HN 0.001 nan 8.210 nan 0.000 0.405 61 G N 0.201 108.848 108.800 -0.255 0.000 2.529 61 G HA2 -0.374 3.586 3.960 0.000 0.000 0.219 61 G HA3 -0.374 3.586 3.960 0.000 0.000 0.219 61 G C 1.821 176.604 174.900 -0.195 0.000 1.177 61 G CA 1.251 46.109 45.100 -0.404 0.000 0.773 61 G HN 0.448 nan 8.290 nan 0.000 0.573 62 Y N 1.932 122.136 120.300 -0.159 0.000 2.151 62 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 62 Y C 2.669 178.430 175.900 -0.233 0.000 1.166 62 Y CA 2.284 60.297 58.100 -0.145 0.000 1.163 62 Y CB -0.152 38.255 38.460 -0.088 0.000 0.974 62 Y HN 0.173 nan 8.280 nan 0.000 0.511 63 N N 0.141 118.698 118.700 -0.239 0.000 2.300 63 N HA -0.104 4.636 4.740 0.000 0.000 0.179 63 N C 1.927 177.021 175.510 -0.693 0.000 1.016 63 N CA 1.200 53.893 53.050 -0.595 0.000 0.876 63 N CB -0.221 37.711 38.487 -0.925 0.000 0.979 63 N HN 0.407 nan 8.380 nan 0.000 0.432 64 L N 0.561 121.467 121.223 -0.529 0.000 1.976 64 L HA -0.125 4.215 4.340 0.000 0.000 0.209 64 L C 2.179 178.873 176.870 -0.294 0.000 1.071 64 L CA 0.902 55.521 54.840 -0.368 0.000 0.746 64 L CB -0.306 41.512 42.059 -0.401 0.000 0.890 64 L HN 0.051 nan 8.230 nan 0.000 0.432 65 I N -0.431 119.965 120.570 -0.291 0.000 2.700 65 I HA -0.207 3.964 4.170 0.000 0.000 0.261 65 I C 2.163 178.141 176.117 -0.233 0.000 1.219 65 I CA 1.338 62.513 61.300 -0.209 0.000 1.463 65 I CB -0.274 37.632 38.000 -0.158 0.000 1.092 65 I HN 0.090 nan 8.210 nan 0.000 0.452 66 R N 0.264 120.566 120.500 -0.329 0.000 2.393 66 R HA 0.068 4.408 4.340 0.000 0.000 0.244 66 R C -0.264 175.883 176.300 -0.255 0.000 0.920 66 R CA 0.316 56.219 56.100 -0.327 0.000 1.076 66 R CB 0.077 30.074 30.300 -0.504 0.000 1.119 66 R HN 0.270 nan 8.270 nan 0.000 0.524 67 D N 0.271 120.535 120.400 -0.226 0.000 2.945 67 D HA -0.197 4.443 4.640 0.000 0.000 0.225 67 D C 0.236 176.440 176.300 -0.160 0.000 1.158 67 D CA 0.988 54.893 54.000 -0.158 0.000 0.805 67 D CB -0.925 39.813 40.800 -0.103 0.000 1.098 67 D HN 0.332 nan 8.370 nan 0.000 0.426 68 K N -0.807 119.425 120.400 -0.280 0.000 2.487 68 K HA -0.016 4.304 4.320 0.000 0.000 0.192 68 K C -0.015 176.547 176.600 -0.062 0.000 1.027 68 K CA 0.578 56.718 56.287 -0.245 0.000 1.054 68 K CB 0.337 32.616 32.500 -0.369 0.000 0.824 68 K HN 0.195 nan 8.250 nan 0.000 0.510 69 Y N 0.224 120.493 120.300 -0.052 0.000 2.425 69 Y HA 0.160 4.710 4.550 0.000 0.000 0.344 69 Y C 0.761 176.643 175.900 -0.030 0.000 0.969 69 Y CA -1.972 56.106 58.100 -0.037 0.000 1.052 69 Y CB 1.183 39.617 38.460 -0.043 0.000 1.215 69 Y HN -0.077 nan 8.280 nan 0.000 0.451 70 T N -1.121 113.520 114.554 0.144 0.000 2.833 70 T HA 0.219 4.570 4.350 0.000 0.000 0.292 70 T C 1.121 175.852 174.700 0.051 0.000 1.031 70 T CA -0.612 61.531 62.100 0.070 0.000 0.937 70 T CB 0.738 69.632 68.868 0.043 0.000 1.256 70 T HN 0.418 nan 8.240 nan 0.000 0.551 71 L N 0.717 121.959 121.223 0.031 0.000 2.141 71 L HA 0.045 4.385 4.340 0.000 0.000 0.209 71 L C 2.334 179.210 176.870 0.011 0.000 1.094 71 L CA 1.724 56.577 54.840 0.022 0.000 0.763 71 L CB -1.004 41.065 42.059 0.017 0.000 0.908 71 L HN 0.728 nan 8.230 nan 0.000 0.437 72 E N -1.747 118.457 120.200 0.006 0.000 2.479 72 E HA 0.043 4.393 4.350 0.000 0.000 0.193 72 E C 0.047 176.635 176.600 -0.019 0.000 1.049 72 E CA -0.016 56.383 56.400 -0.001 0.000 0.870 72 E CB -0.142 29.559 29.700 0.002 0.000 0.944 72 E HN 0.346 nan 8.360 nan 0.000 0.492 73 T N 2.793 117.321 114.554 -0.043 0.000 2.751 73 T HA 0.083 4.433 4.350 0.000 0.000 0.290 73 T C 0.442 175.061 174.700 -0.136 0.000 0.919 73 T CA -0.067 61.959 62.100 -0.124 0.000 1.136 73 T CB 0.631 69.355 68.868 -0.241 0.000 0.875 73 T HN 0.165 nan 8.240 nan 0.000 0.532 74 T N 1.019 115.510 114.554 -0.104 0.000 2.902 74 T HA 0.389 4.739 4.350 0.000 0.000 0.280 74 T C 1.673 176.302 174.700 -0.119 0.000 0.992 74 T CA -1.110 60.948 62.100 -0.070 0.000 1.015 74 T CB 0.707 69.573 68.868 -0.004 0.000 1.044 74 T HN 0.156 nan 8.240 nan 0.000 0.520 75 I N 1.675 122.197 120.570 -0.081 0.000 2.185 75 I HA -0.122 4.048 4.170 0.000 0.000 0.246 75 I C 2.710 178.773 176.117 -0.090 0.000 1.088 75 I CA 1.991 63.244 61.300 -0.078 0.000 1.347 75 I CB -1.888 36.086 38.000 -0.043 0.000 1.041 75 I HN 0.995 nan 8.210 nan 0.000 0.415 76 G N 0.059 108.797 108.800 -0.102 0.000 2.443 76 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 76 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 76 G C 1.247 176.098 174.900 -0.081 0.000 1.131 76 G CA 0.555 45.589 45.100 -0.109 0.000 0.775 76 G HN 0.332 nan 8.290 nan 0.000 0.547 77 D N -0.135 120.214 120.400 -0.086 0.000 2.178 77 D HA -0.025 4.616 4.640 0.000 0.000 0.201 77 D C 1.771 178.026 176.300 -0.075 0.000 0.980 77 D CA 1.131 55.084 54.000 -0.078 0.000 0.842 77 D CB -0.049 40.688 40.800 -0.104 0.000 0.948 77 D HN 0.388 nan 8.370 nan 0.000 0.472 81 K N 1.010 121.408 120.400 -0.003 0.000 2.063 81 K HA 0.146 4.466 4.320 0.000 0.000 0.204 81 K C 0.449 177.046 176.600 -0.006 0.000 1.039 81 K CA 0.584 56.867 56.287 -0.007 0.000 0.957 81 K CB 0.308 32.804 32.500 -0.006 0.000 0.764 81 K HN 0.441 nan 8.250 nan 0.000 0.447 82 D N 1.663 122.061 120.400 -0.003 0.000 2.767 82 D HA -0.014 4.626 4.640 0.000 0.000 0.231 82 D C -0.792 175.507 176.300 -0.002 0.000 1.105 82 D CA 0.118 54.117 54.000 -0.002 0.000 1.024 82 D CB -0.045 40.755 40.800 0.001 0.000 1.123 82 D HN -0.080 nan 8.370 nan 0.000 0.470 83 V N 1.978 121.890 119.914 -0.005 0.000 2.555 83 V HA 0.061 4.181 4.120 0.000 0.000 0.286 83 V C 0.045 176.134 176.094 -0.007 0.000 1.044 83 V CA -0.591 61.705 62.300 -0.007 0.000 1.026 83 V CB 0.459 32.275 31.823 -0.011 0.000 0.981 83 V HN 0.153 nan 8.190 nan 0.000 0.480 84 I N 7.155 127.722 120.570 -0.006 0.000 2.352 84 I HA 0.333 4.504 4.170 0.000 0.000 0.290 84 I C 0.582 176.691 176.117 -0.014 0.000 1.036 84 I CA 0.148 61.446 61.300 -0.004 0.000 1.336 84 I CB 0.466 38.467 38.000 0.001 0.000 1.407 84 I HN 0.782 nan 8.210 nan 0.000 0.497 85 T N 4.282 118.822 114.554 -0.024 0.000 2.930 85 T HA 0.796 5.146 4.350 0.000 0.000 0.290 85 T C -0.497 174.175 174.700 -0.046 0.000 1.052 85 T CA -0.782 61.285 62.100 -0.054 0.000 1.017 85 T CB 2.749 71.555 68.868 -0.103 0.000 1.137 85 T HN 0.485 nan 8.240 nan 0.000 0.511 86 I N 0.341 120.872 120.570 -0.065 0.000 2.608 86 I HA 0.416 4.586 4.170 0.000 0.000 0.295 86 I C -0.375 175.694 176.117 -0.080 0.000 1.049 86 I CA -1.055 60.236 61.300 -0.015 0.000 1.063 86 I CB 1.749 39.759 38.000 0.017 0.000 1.248 86 I HN 0.740 nan 8.210 nan 0.000 0.424 87 H N 5.575 124.644 119.070 -0.001 0.000 2.683 87 H HA 0.096 4.653 4.556 0.000 0.000 0.339 87 H C 0.440 175.767 175.328 -0.002 0.000 1.081 87 H CA 0.190 56.237 56.048 -0.002 0.000 1.432 87 H CB 1.260 31.021 29.762 -0.002 0.000 1.462 87 H HN 0.668 nan 8.280 nan 0.000 0.557 88 E N 1.703 121.951 120.200 0.079 0.000 2.209 88 E HA -0.194 4.157 4.350 0.000 0.000 0.196 88 E C 0.189 176.818 176.600 0.049 0.000 0.993 88 E CA 1.314 57.741 56.400 0.044 0.000 0.819 88 E CB 0.096 29.810 29.700 0.023 0.000 0.745 88 E HN 0.498 nan 8.360 nan 0.000 0.477 89 D N 1.192 121.632 120.400 0.066 0.000 2.347 89 D HA 0.100 4.740 4.640 0.000 0.000 0.215 89 D C 0.596 176.917 176.300 0.035 0.000 0.976 89 D CA 0.812 54.837 54.000 0.042 0.000 0.884 89 D CB 0.003 40.822 40.800 0.033 0.000 0.915 89 D HN 0.338 nan 8.370 nan 0.000 0.526 90 A N 0.653 123.504 122.820 0.051 0.000 2.346 90 A HA 0.407 4.727 4.320 0.000 0.000 0.252 90 A C 0.796 178.395 177.584 0.025 0.000 1.089 90 A CA -0.332 51.728 52.037 0.038 0.000 0.797 90 A CB 0.390 19.424 19.000 0.057 0.000 1.047 90 A HN 0.166 nan 8.150 nan 0.000 0.494 91 S N 0.149 115.860 115.700 0.018 0.000 2.632 91 S HA 0.392 4.862 4.470 0.000 0.000 0.271 91 S C 1.098 175.706 174.600 0.013 0.000 1.260 91 S CA -0.636 57.572 58.200 0.013 0.000 1.010 91 S CB 0.487 63.692 63.200 0.009 0.000 0.965 91 S HN 0.448 nan 8.310 nan 0.000 0.534 92 I N 0.851 121.427 120.570 0.010 0.000 2.248 92 I HA -0.154 4.016 4.170 0.000 0.000 0.248 92 I C 2.238 178.360 176.117 0.008 0.000 1.107 92 I CA 1.168 62.473 61.300 0.008 0.000 1.373 92 I CB -1.690 36.314 38.000 0.006 0.000 1.055 92 I HN 0.715 nan 8.210 nan 0.000 0.418 93 L N 0.647 121.875 121.223 0.007 0.000 1.989 93 L HA -0.235 4.105 4.340 0.000 0.000 0.211 93 L C 2.648 179.523 176.870 0.008 0.000 1.071 93 L CA 1.552 56.396 54.840 0.007 0.000 0.749 93 L CB -0.248 41.814 42.059 0.005 0.000 0.890 93 L HN 0.240 nan 8.230 nan 0.000 0.431 94 E N -0.554 119.653 120.200 0.011 0.000 2.097 94 E HA -0.293 4.057 4.350 0.000 0.000 0.196 94 E C 2.114 178.723 176.600 0.016 0.000 1.000 94 E CA 1.165 57.574 56.400 0.015 0.000 0.804 94 E CB -0.190 29.522 29.700 0.020 0.000 0.740 94 E HN 0.628 nan 8.360 nan 0.000 0.454 95 A N 1.336 124.165 122.820 0.015 0.000 1.851 95 A HA -0.229 4.091 4.320 0.000 0.000 0.216 95 A C 2.191 179.780 177.584 0.009 0.000 1.195 95 A CA 1.472 53.517 52.037 0.012 0.000 0.622 95 A CB -0.823 18.183 19.000 0.010 0.000 0.831 95 A HN 0.168 nan 8.150 nan 0.000 0.444 96 I N -0.395 120.180 120.570 0.007 0.000 2.113 96 I HA -0.383 3.787 4.170 0.000 0.000 0.242 96 I C 2.622 178.742 176.117 0.006 0.000 1.057 96 I CA 2.146 63.449 61.300 0.006 0.000 1.314 96 I CB -0.291 37.712 38.000 0.005 0.000 1.022 96 I HN 0.340 nan 8.210 nan 0.000 0.408 97 K N 0.393 120.797 120.400 0.007 0.000 2.026 97 K HA -0.156 4.164 4.320 0.000 0.000 0.208 97 K C 1.265 177.869 176.600 0.007 0.000 1.048 97 K CA 1.065 57.356 56.287 0.006 0.000 0.929 97 K CB -0.129 32.375 32.500 0.007 0.000 0.713 97 K HN 0.194 nan 8.250 nan 0.000 0.439 109 I N -1.251 119.317 120.570 -0.004 0.000 2.315 109 I HA 0.572 4.742 4.170 0.000 0.000 0.291 109 I C 0.298 176.416 176.117 0.002 0.000 1.006 109 I CA -0.079 61.221 61.300 -0.000 0.000 1.265 109 I CB 1.138 39.138 38.000 -0.000 0.000 1.387 109 I HN 0.111 nan 8.210 nan 0.000 0.475 110 N N 4.520 123.223 118.700 0.005 0.000 2.463 110 N HA 0.010 4.750 4.740 0.000 0.000 0.181 110 N C -0.353 175.160 175.510 0.006 0.000 1.078 110 N CA 0.631 53.684 53.050 0.006 0.000 0.902 110 N CB 0.150 38.643 38.487 0.010 0.000 0.970 110 N HN 0.737 nan 8.380 nan 0.000 0.451 111 Q N -0.102 119.701 119.800 0.005 0.000 2.340 111 Q HA 0.464 4.804 4.340 0.000 0.000 0.276 111 Q C -1.187 174.814 176.000 0.000 0.000 1.048 111 Q CA -0.519 55.286 55.803 0.003 0.000 0.832 111 Q CB 2.407 31.148 28.738 0.006 0.000 1.373 111 Q HN -0.031 nan 8.270 nan 0.000 0.409 112 L N 2.371 123.592 121.223 -0.003 0.000 2.333 112 L HA 0.552 4.892 4.340 0.000 0.000 0.280 112 L C -2.410 174.451 176.870 -0.015 0.000 1.004 112 L CA -2.203 52.632 54.840 -0.008 0.000 0.820 112 L CB 1.709 43.764 42.059 -0.007 0.000 1.247 112 L HN 0.310 nan 8.230 nan 0.000 0.416 113 P HA 0.154 nan 4.420 nan 0.000 0.276 113 P C -0.838 176.433 177.300 -0.049 0.000 1.230 113 P CA -0.242 62.840 63.100 -0.031 0.000 0.776 113 P CB 1.203 32.884 31.700 -0.031 0.000 0.888 114 V N 4.119 124.002 119.914 -0.052 0.000 2.459 114 V HA 0.464 4.584 4.120 0.000 0.000 0.295 114 V C 0.576 176.616 176.094 -0.091 0.000 1.029 114 V CA -0.689 61.570 62.300 -0.069 0.000 0.874 114 V CB 1.779 33.579 31.823 -0.039 0.000 0.985 114 V HN 0.473 nan 8.190 nan 0.000 0.438 115 V N 1.114 120.934 119.914 -0.158 0.000 2.960 115 V HA 0.843 4.963 4.120 0.000 0.000 0.315 115 V C -0.555 175.459 176.094 -0.134 0.000 1.087 115 V CA -0.729 61.469 62.300 -0.170 0.000 0.982 115 V CB 2.094 33.762 31.823 -0.257 0.000 1.039 115 V HN 0.853 nan 8.190 nan 0.000 0.437 116 D N 1.144 121.512 120.400 -0.053 0.000 2.539 116 D HA 0.272 4.912 4.640 0.000 0.000 0.276 116 D C 0.882 177.238 176.300 0.093 0.000 1.206 116 D CA -0.677 53.337 54.000 0.023 0.000 1.081 116 D CB 0.946 41.756 40.800 0.015 0.000 1.142 116 D HN 0.579 nan 8.370 nan 0.000 0.595 117 K N -1.155 119.304 120.400 0.099 0.000 2.259 117 K HA -0.166 4.154 4.320 0.000 0.000 0.206 117 K C 0.465 177.121 176.600 0.094 0.000 1.044 117 K CA 1.488 57.835 56.287 0.100 0.000 0.931 117 K CB -0.098 32.446 32.500 0.073 0.000 0.726 117 K HN 0.358 nan 8.250 nan 0.000 0.467 118 N N 0.190 118.927 118.700 0.062 0.000 2.351 118 N HA 0.052 4.792 4.740 0.000 0.000 0.254 118 N C -0.864 174.662 175.510 0.027 0.000 1.241 118 N CA -0.013 53.063 53.050 0.043 0.000 0.883 118 N CB 0.963 39.465 38.487 0.025 0.000 1.202 118 N HN 0.120 nan 8.380 nan 0.000 0.512 119 N N 0.901 119.611 118.700 0.016 0.000 2.741 119 N HA -0.141 4.599 4.740 0.000 0.000 0.251 119 N C -0.703 174.785 175.510 -0.036 0.000 1.112 119 N CA 1.007 54.037 53.050 -0.032 0.000 0.750 119 N CB -0.710 37.772 38.487 -0.008 0.000 1.119 119 N HN 0.340 nan 8.380 nan 0.000 0.561 120 K N 0.921 121.304 120.400 -0.027 0.000 2.205 120 K HA 0.280 4.600 4.320 0.000 0.000 0.279 120 K C 0.558 177.136 176.600 -0.037 0.000 1.027 120 K CA -0.783 55.489 56.287 -0.025 0.000 0.932 120 K CB 1.438 33.931 32.500 -0.013 0.000 1.032 120 K HN 0.142 nan 8.250 nan 0.000 0.466 121 L N 4.157 125.360 121.223 -0.035 0.000 2.477 121 L HA -0.075 4.265 4.340 0.000 0.000 0.272 121 L C 0.880 177.732 176.870 -0.030 0.000 1.157 121 L CA 0.314 55.131 54.840 -0.037 0.000 0.889 121 L CB 0.455 42.496 42.059 -0.030 0.000 1.158 121 L HN 0.539 nan 8.230 nan 0.000 0.473 122 V N 2.185 122.080 119.914 -0.032 0.000 3.379 122 V HA 0.751 4.871 4.120 0.000 0.000 0.249 122 V C 0.803 176.884 176.094 -0.022 0.000 1.184 122 V CA 0.685 62.971 62.300 -0.024 0.000 1.106 122 V CB -0.474 31.338 31.823 -0.019 0.000 0.826 122 V HN 0.931 nan 8.190 nan 0.000 0.465 123 G N -0.497 108.288 108.800 -0.025 0.000 2.428 123 G HA2 0.590 4.550 3.960 0.000 0.000 0.305 123 G HA3 0.590 4.550 3.960 0.000 0.000 0.305 123 G C -2.049 172.838 174.900 -0.022 0.000 1.260 123 G CA -0.534 44.553 45.100 -0.022 0.000 0.853 123 G HN 0.146 nan 8.290 nan 0.000 0.480 124 I N 0.634 121.194 120.570 -0.017 0.000 2.569 124 I HA 0.487 4.657 4.170 0.000 0.000 0.290 124 I C -1.044 175.067 176.117 -0.010 0.000 1.088 124 I CA -0.696 60.596 61.300 -0.013 0.000 1.047 124 I CB 2.292 40.285 38.000 -0.010 0.000 1.237 124 I HN 0.494 nan 8.210 nan 0.000 0.421 125 I N 6.293 126.859 120.570 -0.008 0.000 2.354 125 I HA 0.433 4.603 4.170 0.000 0.000 0.292 125 I C 0.030 176.146 176.117 -0.002 0.000 0.989 125 I CA 0.161 61.458 61.300 -0.004 0.000 1.188 125 I CB 1.183 39.181 38.000 -0.002 0.000 1.342 125 I HN 0.676 nan 8.210 nan 0.000 0.457 126 S N 3.810 119.509 115.700 -0.000 0.000 2.648 126 S HA 0.405 4.876 4.470 0.000 0.000 0.305 126 S C 0.505 175.106 174.600 0.003 0.000 1.094 126 S CA -0.729 57.472 58.200 0.002 0.000 0.983 126 S CB 1.696 64.897 63.200 0.003 0.000 1.101 126 S HN 0.651 nan 8.310 nan 0.000 0.514 127 D N 1.776 122.178 120.400 0.004 0.000 2.133 127 D HA -0.059 4.581 4.640 0.000 0.000 0.195 127 D C 2.056 178.358 176.300 0.003 0.000 0.997 127 D CA 2.010 56.013 54.000 0.004 0.000 0.840 127 D CB -0.991 39.812 40.800 0.004 0.000 0.947 127 D HN 0.795 nan 8.370 nan 0.000 0.452 128 G N 1.103 109.906 108.800 0.004 0.000 2.446 128 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 128 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 128 G C 1.280 176.182 174.900 0.002 0.000 1.168 128 G CA 1.039 46.141 45.100 0.003 0.000 0.771 128 G HN 0.199 nan 8.290 nan 0.000 0.551 129 D N 0.560 120.961 120.400 0.001 0.000 2.178 129 D HA -0.058 4.583 4.640 0.000 0.000 0.202 129 D C 2.562 178.863 176.300 0.001 0.000 0.974 129 D CA 0.511 54.511 54.000 0.000 0.000 0.841 129 D CB -0.048 40.752 40.800 -0.001 0.000 0.953 129 D HN 0.406 nan 8.370 nan 0.000 0.478 130 I N 1.041 121.612 120.570 0.002 0.000 2.163 130 I HA -0.210 3.960 4.170 0.000 0.000 0.240 130 I C 2.306 178.424 176.117 0.002 0.000 1.081 130 I CA 0.461 61.763 61.300 0.002 0.000 1.353 130 I CB -0.199 37.803 38.000 0.003 0.000 1.054 130 I HN -0.078 nan 8.210 nan 0.000 0.407 131 I N 0.980 121.552 120.570 0.002 0.000 2.185 131 I HA -0.349 3.821 4.170 0.000 0.000 0.246 131 I C 2.620 178.738 176.117 0.002 0.000 1.088 131 I CA 1.719 63.020 61.300 0.002 0.000 1.347 131 I CB -1.394 36.607 38.000 0.002 0.000 1.041 131 I HN 0.366 nan 8.210 nan 0.000 0.415 132 R N 0.230 120.731 120.500 0.001 0.000 2.189 132 R HA -0.106 4.235 4.340 0.000 0.000 0.218 132 R C 2.070 178.370 176.300 0.001 0.000 1.074 132 R CA 1.541 57.642 56.100 0.001 0.000 0.991 132 R CB 0.020 30.320 30.300 0.001 0.000 0.883 132 R HN 0.353 nan 8.270 nan 0.000 0.457 133 T N 0.881 115.436 114.554 0.001 0.000 2.851 133 T HA 0.008 4.358 4.350 0.000 0.000 0.262 133 T C 1.831 176.532 174.700 0.001 0.000 1.043 133 T CA 1.044 63.145 62.100 0.001 0.000 1.140 133 T CB -0.030 68.839 68.868 0.002 0.000 0.872 133 T HN 0.152 nan 8.240 nan 0.000 0.446 134 I N 1.200 121.771 120.570 0.002 0.000 2.226 134 I HA -0.169 4.001 4.170 0.000 0.000 0.245 134 I C 2.762 178.880 176.117 0.001 0.000 1.100 134 I CA 0.794 62.094 61.300 0.002 0.000 1.374 134 I CB -0.474 37.527 38.000 0.002 0.000 1.057 134 I HN 0.198 nan 8.210 nan 0.000 0.413 135 S N 0.773 116.474 115.700 0.001 0.000 2.380 135 S HA -0.282 4.188 4.470 0.000 0.000 0.229 135 S C 1.922 176.523 174.600 0.001 0.000 1.043 135 S CA 1.771 59.972 58.200 0.001 0.000 1.038 135 S CB -0.214 62.987 63.200 0.001 0.000 0.872 135 S HN 0.268 nan 8.310 nan 0.000 0.456 136 K N -0.053 120.348 120.400 0.001 0.000 2.585 136 K HA 0.085 4.406 4.320 0.000 0.000 0.194 136 K C -0.121 176.479 176.600 0.001 0.000 1.037 136 K CA 0.576 56.864 56.287 0.001 0.000 0.964 136 K CB -0.062 32.438 32.500 0.001 0.000 0.787 136 K HN 0.413 nan 8.250 nan 0.000 0.488 137 I N 0.000 120.571 120.570 0.001 0.000 2.984 137 I HA 0.000 4.170 4.170 0.000 0.000 0.288 137 I CA 0.000 61.300 61.300 0.001 0.000 1.566 137 I CB 0.000 38.001 38.000 0.001 0.000 1.214 137 I HN 0.000 nan 8.210 nan 0.000 0.494