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 1dwk_1_B DATA FIRST_RESID 2 DATA SEQUENCE IQSQINRNIR LDLADAILLS KAKKDLSFAE IADGTGLAEA FVTAALLGQQ DATA SEQUENCE ALPADAARLV GAKLDLDEDS ILLLQXIPLR GCIDDRIPTD PTXYRFYEXL DATA SEQUENCE QVYGTTLKAL VHEKFGDGII SAINFKLDVK KVADPEGGER AVITLDGKYL DATA SEQUENCE PTKPF 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.306 61.300 0.010 0.000 1.566 2 I CB 0.000 38.006 38.000 0.011 0.000 1.214 3 Q N 4.480 124.286 119.800 0.009 0.000 2.359 3 Q HA 0.645 4.984 4.340 -0.001 0.000 0.274 3 Q C -1.330 174.674 176.000 0.007 0.000 1.074 3 Q CA -0.785 55.022 55.803 0.007 0.000 0.810 3 Q CB 2.375 31.117 28.738 0.007 0.000 1.342 3 Q HN 0.692 nan 8.270 nan 0.000 0.427 4 S N 1.017 116.720 115.700 0.004 0.000 2.548 4 S HA 0.619 5.089 4.470 -0.001 0.000 0.286 4 S C -0.497 174.103 174.600 0.001 0.000 1.098 4 S CA -0.875 57.327 58.200 0.003 0.000 0.930 4 S CB 2.385 65.587 63.200 0.003 0.000 1.070 4 S HN 0.361 nan 8.310 nan 0.000 0.480 5 Q N 1.095 120.894 119.800 -0.001 0.000 2.205 5 Q HA 0.492 4.832 4.340 -0.001 0.000 0.249 5 Q C 0.667 176.664 176.000 -0.004 0.000 0.948 5 Q CA -0.491 55.310 55.803 -0.003 0.000 0.895 5 Q CB 1.669 30.404 28.738 -0.006 0.000 1.249 5 Q HN 0.936 nan 8.270 nan 0.000 0.458 6 I N -2.361 118.206 120.570 -0.005 0.000 4.338 6 I HA 0.353 4.523 4.170 -0.001 0.000 0.329 6 I C 0.065 176.178 176.117 -0.006 0.000 1.378 6 I CA -0.275 61.022 61.300 -0.005 0.000 1.170 6 I CB 0.678 38.675 38.000 -0.004 0.000 1.206 6 I HN 0.220 nan 8.210 nan 0.000 0.432 7 N N 2.350 121.046 118.700 -0.006 0.000 2.491 7 N HA 0.273 5.013 4.740 -0.001 0.000 0.274 7 N C 0.862 176.367 175.510 -0.008 0.000 1.023 7 N CA -0.790 52.256 53.050 -0.007 0.000 0.902 7 N CB 1.550 40.034 38.487 -0.005 0.000 1.267 7 N HN 0.308 nan 8.380 nan 0.000 0.503 8 R N 2.869 123.363 120.500 -0.010 0.000 2.193 8 R HA -0.013 4.327 4.340 -0.001 0.000 0.229 8 R C 0.310 176.604 176.300 -0.011 0.000 1.110 8 R CA 0.850 56.943 56.100 -0.012 0.000 0.988 8 R CB -0.267 30.024 30.300 -0.015 0.000 0.871 8 R HN 0.355 nan 8.270 nan 0.000 0.458 9 N N 1.389 120.084 118.700 -0.008 0.000 2.205 9 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 9 N C 1.679 177.185 175.510 -0.006 0.000 1.015 9 N CA 1.205 54.251 53.050 -0.007 0.000 0.862 9 N CB -0.119 38.365 38.487 -0.005 0.000 0.986 9 N HN 0.259 nan 8.380 nan 0.000 0.429 10 I N 1.069 121.636 120.570 -0.006 0.000 2.179 10 I HA -0.174 3.996 4.170 -0.001 0.000 0.242 10 I C 2.118 178.232 176.117 -0.005 0.000 1.088 10 I CA 1.124 62.421 61.300 -0.004 0.000 1.357 10 I CB -0.808 37.189 38.000 -0.004 0.000 1.051 10 I HN 0.097 nan 8.210 nan 0.000 0.409 11 R N 0.570 121.066 120.500 -0.008 0.000 2.148 11 R HA 0.038 4.378 4.340 -0.001 0.000 0.223 11 R C 2.283 178.577 176.300 -0.010 0.000 1.088 11 R CA 0.643 56.736 56.100 -0.010 0.000 0.985 11 R CB -0.506 29.784 30.300 -0.017 0.000 0.880 11 R HN 0.410 nan 8.270 nan 0.000 0.451 12 L N 0.470 121.688 121.223 -0.010 0.000 2.109 12 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 12 L C 1.698 178.567 176.870 -0.001 0.000 1.086 12 L CA 1.052 55.887 54.840 -0.007 0.000 0.760 12 L CB -0.408 41.645 42.059 -0.009 0.000 0.910 12 L HN 0.020 nan 8.230 nan 0.000 0.437 13 D N 0.238 120.637 120.400 -0.001 0.000 2.117 13 D HA -0.179 4.461 4.640 -0.001 0.000 0.197 13 D C 2.058 178.360 176.300 0.004 0.000 0.987 13 D CA 1.043 55.044 54.000 0.001 0.000 0.829 13 D CB -0.091 40.710 40.800 0.000 0.000 0.961 13 D HN 0.129 nan 8.370 nan 0.000 0.460 14 L N 0.860 122.084 121.223 0.002 0.000 2.046 14 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 14 L C 2.072 178.948 176.870 0.010 0.000 1.077 14 L CA 1.837 56.680 54.840 0.004 0.000 0.747 14 L CB -0.781 41.279 42.059 0.002 0.000 0.896 14 L HN -0.028 nan 8.230 nan 0.000 0.432 15 A N -0.635 122.190 122.820 0.010 0.000 1.908 15 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 15 A C 1.983 179.584 177.584 0.028 0.000 1.181 15 A CA 1.943 53.993 52.037 0.021 0.000 0.627 15 A CB -0.883 18.124 19.000 0.013 0.000 0.818 15 A HN 0.565 nan 8.150 nan 0.000 0.445 16 D N 0.103 120.515 120.400 0.019 0.000 2.144 16 D HA -0.060 4.580 4.640 -0.001 0.000 0.199 16 D C 2.191 178.501 176.300 0.016 0.000 0.984 16 D CA 1.509 55.521 54.000 0.019 0.000 0.834 16 D CB -0.442 40.366 40.800 0.013 0.000 0.955 16 D HN 0.450 nan 8.370 nan 0.000 0.465 17 A N 0.631 123.458 122.820 0.012 0.000 1.930 17 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 17 A C 2.366 179.954 177.584 0.007 0.000 1.175 17 A CA 0.667 52.709 52.037 0.007 0.000 0.627 17 A CB -0.615 18.388 19.000 0.005 0.000 0.815 17 A HN 0.168 nan 8.150 nan 0.000 0.443 18 I N -0.275 120.304 120.570 0.014 0.000 2.226 18 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 18 I C 2.289 178.411 176.117 0.010 0.000 1.100 18 I CA 1.128 62.438 61.300 0.016 0.000 1.374 18 I CB -0.242 37.779 38.000 0.034 0.000 1.057 18 I HN 0.298 nan 8.210 nan 0.000 0.413 19 L N -0.297 120.941 121.223 0.026 0.000 2.141 19 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 19 L C 2.510 179.375 176.870 -0.008 0.000 1.094 19 L CA 0.737 55.589 54.840 0.019 0.000 0.763 19 L CB -0.473 41.620 42.059 0.056 0.000 0.908 19 L HN 0.292 nan 8.230 nan 0.000 0.437 20 L N -0.670 120.552 121.223 -0.002 0.000 2.056 20 L HA -0.187 4.153 4.340 -0.001 0.000 0.207 20 L C 2.753 179.611 176.870 -0.019 0.000 1.078 20 L CA 1.930 56.765 54.840 -0.008 0.000 0.749 20 L CB -0.546 41.511 42.059 -0.003 0.000 0.901 20 L HN 0.165 nan 8.230 nan 0.000 0.433 21 S N -0.660 115.029 115.700 -0.019 0.000 2.356 21 S HA -0.296 4.174 4.470 -0.001 0.000 0.223 21 S C 2.233 176.807 174.600 -0.043 0.000 1.032 21 S CA 1.806 59.991 58.200 -0.025 0.000 1.005 21 S CB -0.404 62.785 63.200 -0.018 0.000 0.867 21 S HN 0.536 nan 8.310 nan 0.000 0.449 22 K N 0.542 120.905 120.400 -0.062 0.000 2.044 22 K HA -0.118 4.201 4.320 -0.001 0.000 0.210 22 K C 2.144 178.683 176.600 -0.102 0.000 1.049 22 K CA 1.479 57.700 56.287 -0.110 0.000 0.927 22 K CB -0.587 31.805 32.500 -0.181 0.000 0.713 22 K HN 0.426 nan 8.250 nan 0.000 0.443 23 A N 1.061 123.836 122.820 -0.076 0.000 1.930 23 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 23 A C 1.894 179.452 177.584 -0.043 0.000 1.175 23 A CA 1.513 53.515 52.037 -0.059 0.000 0.627 23 A CB -0.311 18.667 19.000 -0.037 0.000 0.815 23 A HN 0.318 nan 8.150 nan 0.000 0.443 24 K N -0.057 120.322 120.400 -0.035 0.000 2.097 24 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 24 K C 1.611 178.193 176.600 -0.030 0.000 1.049 24 K CA 1.642 57.913 56.287 -0.027 0.000 0.933 24 K CB -0.131 32.356 32.500 -0.021 0.000 0.717 24 K HN 0.405 nan 8.250 nan 0.000 0.442 25 K N 0.615 120.992 120.400 -0.039 0.000 2.487 25 K HA -0.055 4.265 4.320 -0.001 0.000 0.192 25 K C -0.200 176.372 176.600 -0.046 0.000 1.027 25 K CA 0.273 56.536 56.287 -0.039 0.000 1.054 25 K CB 0.138 32.613 32.500 -0.042 0.000 0.824 25 K HN 0.048 nan 8.250 nan 0.000 0.510 26 D N 1.077 121.446 120.400 -0.053 0.000 2.697 26 D HA -0.163 4.476 4.640 -0.001 0.000 0.235 26 D C -1.326 174.932 176.300 -0.070 0.000 1.167 26 D CA 0.447 54.413 54.000 -0.056 0.000 0.656 26 D CB -0.646 40.132 40.800 -0.037 0.000 1.025 26 D HN -0.074 nan 8.370 nan 0.000 0.419 27 L N 0.553 121.714 121.223 -0.104 0.000 2.344 27 L HA 0.542 4.882 4.340 -0.001 0.000 0.272 27 L C 0.998 177.756 176.870 -0.187 0.000 1.035 27 L CA -0.743 54.023 54.840 -0.123 0.000 0.807 27 L CB 1.507 43.487 42.059 -0.133 0.000 1.237 27 L HN 0.252 nan 8.230 nan 0.000 0.442 28 S N 0.420 116.030 115.700 -0.150 0.000 2.646 28 S HA 0.422 4.892 4.470 -0.001 0.000 0.276 28 S C 1.047 175.525 174.600 -0.202 0.000 1.222 28 S CA -0.452 57.650 58.200 -0.163 0.000 1.014 28 S CB 0.533 63.712 63.200 -0.034 0.000 0.991 28 S HN 0.335 nan 8.310 nan 0.000 0.533 29 F N 1.005 120.959 119.950 0.006 0.000 2.171 29 F HA 0.029 4.556 4.527 -0.001 0.000 0.300 29 F C 2.779 178.585 175.800 0.010 0.000 1.090 29 F CA 1.333 59.336 58.000 0.006 0.000 1.293 29 F CB -1.128 37.874 39.000 0.003 0.000 1.013 29 F HN 0.788 nan 8.300 nan 0.000 0.486 30 A N 0.519 123.441 122.820 0.169 0.000 1.883 30 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 30 A C 2.202 179.826 177.584 0.066 0.000 1.186 30 A CA 1.967 54.065 52.037 0.103 0.000 0.624 30 A CB -0.955 18.089 19.000 0.074 0.000 0.822 30 A HN 0.557 nan 8.150 nan 0.000 0.444 31 E N -0.308 119.914 120.200 0.037 0.000 2.208 31 E HA -0.081 4.269 4.350 -0.001 0.000 0.193 31 E C 1.797 178.410 176.600 0.022 0.000 0.988 31 E CA 0.991 57.402 56.400 0.019 0.000 0.828 31 E CB -0.380 29.319 29.700 -0.002 0.000 0.763 31 E HN 0.624 nan 8.360 nan 0.000 0.478 32 I N 1.662 122.248 120.570 0.027 0.000 2.315 32 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 32 I C 2.621 178.777 176.117 0.066 0.000 1.117 32 I CA 1.167 62.490 61.300 0.038 0.000 1.404 32 I CB -0.196 37.829 38.000 0.041 0.000 1.071 32 I HN 0.232 nan 8.210 nan 0.000 0.419 33 A N -0.339 122.535 122.820 0.089 0.000 1.970 33 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 33 A C 1.014 178.635 177.584 0.061 0.000 1.170 33 A CA 0.459 52.548 52.037 0.087 0.000 0.645 33 A CB -0.562 18.499 19.000 0.101 0.000 0.816 33 A HN 0.400 nan 8.150 nan 0.000 0.447 34 D N -1.375 119.055 120.400 0.050 0.000 2.493 34 D HA 0.357 4.997 4.640 -0.001 0.000 0.240 34 D C 1.232 177.550 176.300 0.029 0.000 1.142 34 D CA 1.719 55.740 54.000 0.035 0.000 0.872 34 D CB 0.192 41.009 40.800 0.028 0.000 1.173 34 D HN 0.556 nan 8.370 nan 0.000 0.467 35 G N 2.381 111.196 108.800 0.025 0.000 2.213 35 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.236 35 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.236 35 G C 1.156 176.070 174.900 0.023 0.000 0.991 35 G CA 0.775 45.887 45.100 0.020 0.000 0.629 35 G HN 0.792 nan 8.290 nan 0.000 0.517 36 T N -1.539 113.035 114.554 0.033 0.000 3.067 36 T HA 0.400 4.749 4.350 -0.001 0.000 0.261 36 T C 2.611 177.327 174.700 0.027 0.000 1.110 36 T CA 1.835 63.958 62.100 0.038 0.000 1.113 36 T CB 0.069 68.974 68.868 0.061 0.000 0.917 36 T HN 2.256 nan 8.240 nan 0.000 0.499 37 G N 1.176 109.987 108.800 0.019 0.000 2.184 37 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.264 37 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.264 37 G C -0.079 174.818 174.900 -0.005 0.000 0.975 37 G CA 0.385 45.487 45.100 0.003 0.000 0.642 37 G HN 0.656 nan 8.290 nan 0.000 0.536 38 L N 0.403 121.639 121.223 0.021 0.000 2.334 38 L HA 0.800 5.139 4.340 -0.001 0.000 0.276 38 L C 0.948 177.856 176.870 0.063 0.000 1.014 38 L CA -0.774 54.081 54.840 0.026 0.000 0.815 38 L CB 1.840 43.957 42.059 0.097 0.000 1.268 38 L HN 0.252 nan 8.230 nan 0.000 0.428 39 A N 1.390 124.242 122.820 0.054 0.000 2.483 39 A HA 0.093 4.413 4.320 -0.001 0.000 0.238 39 A C 1.270 178.918 177.584 0.107 0.000 1.070 39 A CA 0.017 52.093 52.037 0.066 0.000 0.770 39 A CB 0.150 19.177 19.000 0.045 0.000 1.008 39 A HN 0.988 nan 8.150 nan 0.000 0.497 40 E N 2.349 122.592 120.200 0.071 0.000 2.085 40 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 40 E C 1.723 178.346 176.600 0.037 0.000 0.994 40 E CA 1.556 57.998 56.400 0.068 0.000 0.801 40 E CB -0.383 29.354 29.700 0.061 0.000 0.743 40 E HN 0.683 nan 8.360 nan 0.000 0.453 41 A N 0.610 123.446 122.820 0.027 0.000 1.972 41 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 41 A C 1.957 179.551 177.584 0.018 0.000 1.169 41 A CA 1.212 53.242 52.037 -0.011 0.000 0.635 41 A CB -0.755 18.241 19.000 -0.007 0.000 0.810 41 A HN 0.451 nan 8.150 nan 0.000 0.446 42 F N 0.265 120.193 119.950 -0.038 0.000 2.149 42 F HA -0.062 4.465 4.527 -0.000 0.000 0.294 42 F C 2.191 177.981 175.800 -0.018 0.000 1.095 42 F CA 1.696 59.682 58.000 -0.024 0.000 1.276 42 F CB -0.129 38.862 39.000 -0.015 0.000 1.023 42 F HN 0.013 nan 8.300 nan 0.000 0.480 43 V N -0.204 119.769 119.914 0.099 0.000 2.358 43 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 43 V C 2.289 178.344 176.094 -0.065 0.000 1.047 43 V CA 2.353 64.670 62.300 0.028 0.000 1.035 43 V CB -1.167 30.729 31.823 0.122 0.000 0.658 43 V HN 0.404 nan 8.190 nan 0.000 0.452 44 T N 0.527 115.031 114.554 -0.083 0.000 2.746 44 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 44 T C 2.101 176.658 174.700 -0.238 0.000 1.039 44 T CA 1.618 63.595 62.100 -0.205 0.000 1.142 44 T CB -0.447 68.164 68.868 -0.429 0.000 0.866 44 T HN 0.567 nan 8.240 nan 0.000 0.444 45 A N 1.497 124.166 122.820 -0.253 0.000 1.908 45 A HA 0.086 4.406 4.320 -0.001 0.000 0.218 45 A C 2.640 180.066 177.584 -0.263 0.000 1.181 45 A CA 1.943 53.827 52.037 -0.255 0.000 0.627 45 A CB -1.114 17.728 19.000 -0.264 0.000 0.818 45 A HN 0.517 nan 8.150 nan 0.000 0.445 46 A N -0.172 122.439 122.820 -0.350 0.000 1.902 46 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 46 A C 2.145 179.654 177.584 -0.125 0.000 1.181 46 A CA 1.455 53.332 52.037 -0.268 0.000 0.623 46 A CB -0.656 18.166 19.000 -0.298 0.000 0.818 46 A HN 0.483 nan 8.150 nan 0.000 0.443 47 L N -0.661 120.518 121.223 -0.074 0.000 2.081 47 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 47 L C 1.911 178.776 176.870 -0.010 0.000 1.080 47 L CA 1.042 55.883 54.840 0.001 0.000 0.754 47 L CB -0.522 41.596 42.059 0.099 0.000 0.893 47 L HN 0.361 nan 8.230 nan 0.000 0.433 48 L N -0.480 120.712 121.223 -0.052 0.000 2.612 48 L HA 0.178 4.517 4.340 -0.001 0.000 0.230 48 L C 1.328 178.162 176.870 -0.059 0.000 1.140 48 L CA 0.490 55.300 54.840 -0.051 0.000 0.896 48 L CB -0.347 41.660 42.059 -0.087 0.000 1.065 48 L HN 0.495 nan 8.230 nan 0.000 0.447 49 G N -0.282 108.477 108.800 -0.068 0.000 2.159 49 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.227 49 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.227 49 G C 0.709 175.564 174.900 -0.074 0.000 0.986 49 G CA -0.090 44.974 45.100 -0.059 0.000 0.651 49 G HN 0.340 nan 8.290 nan 0.000 0.523 50 Q N -0.790 118.944 119.800 -0.109 0.000 2.189 50 Q HA 0.273 4.613 4.340 -0.001 0.000 0.223 50 Q C 0.736 176.654 176.000 -0.137 0.000 0.828 50 Q CA 0.628 56.367 55.803 -0.106 0.000 0.967 50 Q CB 0.921 29.595 28.738 -0.105 0.000 1.139 50 Q HN 0.634 nan 8.270 nan 0.000 0.497 51 Q N -0.530 119.148 119.800 -0.204 0.000 2.553 51 Q HA 0.726 5.066 4.340 -0.001 0.000 0.293 51 Q C -1.311 174.589 176.000 -0.167 0.000 1.038 51 Q CA -0.672 54.981 55.803 -0.251 0.000 0.777 51 Q CB 2.088 30.394 28.738 -0.720 0.000 1.487 51 Q HN 0.053 nan 8.270 nan 0.000 0.426 52 A N 1.291 124.085 122.820 -0.043 0.000 2.317 52 A HA 0.709 5.028 4.320 -0.001 0.000 0.327 52 A C -0.583 177.063 177.584 0.102 0.000 1.178 52 A CA -0.528 51.522 52.037 0.023 0.000 0.817 52 A CB 0.469 19.506 19.000 0.063 0.000 1.189 52 A HN 0.561 nan 8.150 nan 0.000 0.489 53 L N 3.232 124.500 121.223 0.076 0.000 2.326 53 L HA 0.322 4.662 4.340 -0.001 0.000 0.278 53 L C -1.982 174.957 176.870 0.115 0.000 1.092 53 L CA -1.864 53.062 54.840 0.143 0.000 0.810 53 L CB 1.124 43.236 42.059 0.089 0.000 1.153 53 L HN 0.482 nan 8.230 nan 0.000 0.439 54 P HA -0.061 nan 4.420 nan 0.000 0.269 54 P C 0.183 177.515 177.300 0.053 0.000 1.211 54 P CA 0.036 63.177 63.100 0.068 0.000 0.781 54 P CB 0.648 32.379 31.700 0.052 0.000 0.877 55 A N 1.814 124.656 122.820 0.036 0.000 1.883 55 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 55 A C 1.767 179.368 177.584 0.028 0.000 1.186 55 A CA 2.098 54.153 52.037 0.028 0.000 0.624 55 A CB -1.335 17.677 19.000 0.020 0.000 0.822 55 A HN 0.501 nan 8.150 nan 0.000 0.444 56 D N -0.173 120.243 120.400 0.026 0.000 2.144 56 D HA -0.013 4.627 4.640 -0.001 0.000 0.199 56 D C 2.212 178.530 176.300 0.030 0.000 0.984 56 D CA 1.442 55.456 54.000 0.023 0.000 0.834 56 D CB -0.385 40.426 40.800 0.018 0.000 0.955 56 D HN 0.429 nan 8.370 nan 0.000 0.465 57 A N 0.902 123.747 122.820 0.042 0.000 1.898 57 A HA -0.003 4.317 4.320 -0.001 0.000 0.216 57 A C 2.300 179.914 177.584 0.049 0.000 1.181 57 A CA 2.043 54.112 52.037 0.054 0.000 0.620 57 A CB -0.703 18.346 19.000 0.082 0.000 0.819 57 A HN 0.223 nan 8.150 nan 0.000 0.442 58 A N -0.090 122.757 122.820 0.045 0.000 1.902 58 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 58 A C 2.249 179.849 177.584 0.027 0.000 1.181 58 A CA 1.543 53.601 52.037 0.035 0.000 0.623 58 A CB -0.483 18.536 19.000 0.031 0.000 0.818 58 A HN 0.549 nan 8.150 nan 0.000 0.443 59 R N -1.255 119.259 120.500 0.024 0.000 2.081 59 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 59 R C 2.018 178.329 176.300 0.018 0.000 1.131 59 R CA 1.316 57.427 56.100 0.018 0.000 0.960 59 R CB -0.574 29.736 30.300 0.016 0.000 0.856 59 R HN 0.406 nan 8.270 nan 0.000 0.436 60 L N 0.712 121.948 121.223 0.022 0.000 1.989 60 L HA -0.171 4.169 4.340 -0.001 0.000 0.211 60 L C 2.497 179.380 176.870 0.021 0.000 1.071 60 L CA 1.677 56.529 54.840 0.021 0.000 0.749 60 L CB -0.821 41.253 42.059 0.026 0.000 0.890 60 L HN 0.123 nan 8.230 nan 0.000 0.431 61 V N -2.965 116.966 119.914 0.028 0.000 2.515 61 V HA -0.009 4.110 4.120 -0.001 0.000 0.250 61 V C 2.307 178.412 176.094 0.018 0.000 1.058 61 V CA 1.515 63.831 62.300 0.027 0.000 1.064 61 V CB -1.702 30.145 31.823 0.040 0.000 0.675 61 V HN 0.377 nan 8.190 nan 0.000 0.461 62 G N 0.176 108.987 108.800 0.017 0.000 2.418 62 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.217 62 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.217 62 G C 1.731 176.635 174.900 0.007 0.000 1.158 62 G CA 1.242 46.349 45.100 0.012 0.000 0.771 62 G HN 0.894 nan 8.290 nan 0.000 0.545 63 A N 0.738 123.562 122.820 0.008 0.000 1.930 63 A HA 0.051 4.371 4.320 -0.001 0.000 0.217 63 A C 2.290 179.875 177.584 0.001 0.000 1.175 63 A CA 1.843 53.883 52.037 0.004 0.000 0.627 63 A CB -0.309 18.695 19.000 0.005 0.000 0.815 63 A HN 0.376 nan 8.150 nan 0.000 0.443 64 K N -0.627 119.774 120.400 0.001 0.000 2.097 64 K HA -0.007 4.312 4.320 -0.001 0.000 0.206 64 K C 1.083 177.676 176.600 -0.011 0.000 1.049 64 K CA 1.219 57.503 56.287 -0.005 0.000 0.933 64 K CB -0.231 32.267 32.500 -0.003 0.000 0.717 64 K HN 0.446 nan 8.250 nan 0.000 0.442 65 L N 0.607 121.825 121.223 -0.008 0.000 2.667 65 L HA 0.073 4.412 4.340 -0.001 0.000 0.232 65 L C -0.647 176.217 176.870 -0.009 0.000 1.138 65 L CA -0.215 54.618 54.840 -0.013 0.000 0.921 65 L CB 0.166 42.220 42.059 -0.009 0.000 1.180 65 L HN 0.119 nan 8.230 nan 0.000 0.487 66 D N 1.229 121.626 120.400 -0.005 0.000 2.686 66 D HA -0.180 4.459 4.640 -0.001 0.000 0.235 66 D C -0.105 176.194 176.300 -0.002 0.000 1.160 66 D CA 0.941 54.939 54.000 -0.004 0.000 0.645 66 D CB -1.125 39.672 40.800 -0.006 0.000 1.039 66 D HN 0.231 nan 8.370 nan 0.000 0.423 67 L N 0.411 121.634 121.223 0.001 0.000 2.418 67 L HA 0.289 4.629 4.340 -0.001 0.000 0.265 67 L C 1.304 178.176 176.870 0.003 0.000 1.143 67 L CA -0.832 54.009 54.840 0.002 0.000 0.809 67 L CB 0.589 42.651 42.059 0.005 0.000 1.124 67 L HN 0.000 nan 8.230 nan 0.000 0.456 68 D N -0.070 120.332 120.400 0.003 0.000 2.411 68 D HA 0.042 4.681 4.640 -0.001 0.000 0.251 68 D C 0.579 176.882 176.300 0.004 0.000 1.201 68 D CA -0.496 53.506 54.000 0.003 0.000 0.996 68 D CB 0.675 41.476 40.800 0.002 0.000 1.101 68 D HN 0.325 nan 8.370 nan 0.000 0.504 69 E N -0.418 119.784 120.200 0.004 0.000 2.150 69 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 69 E C 1.164 177.767 176.600 0.005 0.000 0.985 69 E CA 0.877 57.280 56.400 0.005 0.000 0.814 69 E CB -0.166 29.536 29.700 0.004 0.000 0.752 69 E HN 0.477 nan 8.360 nan 0.000 0.466 70 D N -0.039 120.363 120.400 0.004 0.000 2.144 70 D HA -0.050 4.590 4.640 -0.001 0.000 0.200 70 D C 1.948 178.250 176.300 0.004 0.000 0.978 70 D CA 0.829 54.831 54.000 0.004 0.000 0.833 70 D CB -0.093 40.708 40.800 0.003 0.000 0.961 70 D HN -0.024 nan 8.370 nan 0.000 0.470 71 S N -0.066 115.636 115.700 0.004 0.000 2.387 71 S HA -0.021 4.448 4.470 -0.001 0.000 0.226 71 S C 2.128 176.732 174.600 0.007 0.000 1.026 71 S CA 0.342 58.545 58.200 0.005 0.000 0.972 71 S CB -0.026 63.177 63.200 0.005 0.000 0.814 71 S HN 0.258 nan 8.310 nan 0.000 0.477 72 I N 1.003 121.578 120.570 0.008 0.000 2.286 72 I HA -0.161 4.009 4.170 -0.001 0.000 0.248 72 I C 2.231 178.355 176.117 0.011 0.000 1.115 72 I CA 0.751 62.057 61.300 0.011 0.000 1.392 72 I CB -0.210 37.797 38.000 0.011 0.000 1.065 72 I HN 0.230 nan 8.210 nan 0.000 0.418 73 L N 0.498 121.726 121.223 0.009 0.000 2.093 73 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 73 L C 2.243 179.118 176.870 0.008 0.000 1.085 73 L CA 1.729 56.575 54.840 0.009 0.000 0.755 73 L CB -0.406 41.657 42.059 0.007 0.000 0.904 73 L HN 0.138 nan 8.230 nan 0.000 0.435 74 L N -1.316 119.910 121.223 0.006 0.000 2.131 74 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 74 L C 2.390 179.262 176.870 0.002 0.000 1.092 74 L CA 1.014 55.856 54.840 0.003 0.000 0.759 74 L CB -0.405 41.655 42.059 0.001 0.000 0.903 74 L HN 0.309 nan 8.230 nan 0.000 0.435 75 L N -0.897 120.329 121.223 0.005 0.000 2.275 75 L HA -0.151 4.188 4.340 -0.001 0.000 0.215 75 L C 1.319 178.195 176.870 0.010 0.000 1.119 75 L CA 0.632 55.474 54.840 0.003 0.000 0.790 75 L CB -0.229 41.835 42.059 0.009 0.000 0.919 75 L HN 0.387 nan 8.230 nan 0.000 0.443 79 P HA 0.214 nan 4.420 nan 0.000 0.276 79 P C -0.476 176.816 177.300 -0.013 0.000 1.244 79 P CA -0.582 62.508 63.100 -0.016 0.000 0.801 79 P CB 1.518 33.200 31.700 -0.030 0.000 1.006 80 L N 3.440 124.654 121.223 -0.014 0.000 2.312 80 L HA 0.218 4.557 4.340 -0.001 0.000 0.287 80 L C 0.515 177.373 176.870 -0.020 0.000 1.091 80 L CA -0.109 54.722 54.840 -0.014 0.000 0.846 80 L CB -0.895 41.157 42.059 -0.012 0.000 1.219 80 L HN 0.406 nan 8.230 nan 0.000 0.439 81 R N 3.237 123.724 120.500 -0.022 0.000 2.531 81 R HA 0.634 4.973 4.340 -0.001 0.000 0.273 81 R C 0.024 176.307 176.300 -0.029 0.000 1.070 81 R CA 0.013 56.095 56.100 -0.029 0.000 1.112 81 R CB 1.023 31.305 30.300 -0.030 0.000 1.049 81 R HN 0.859 nan 8.270 nan 0.000 0.508 82 G N 0.382 109.162 108.800 -0.033 0.000 2.362 82 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.189 82 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.189 82 G C 0.153 175.034 174.900 -0.031 0.000 1.374 82 G CA -0.487 44.594 45.100 -0.031 0.000 1.140 82 G HN 0.842 nan 8.290 nan 0.000 0.611 83 C N 1.479 120.757 119.300 -0.036 0.000 2.563 83 C HA 0.555 5.015 4.460 -0.001 0.000 0.268 83 C C 1.329 176.303 174.990 -0.026 0.000 1.365 83 C CA -0.403 58.595 59.018 -0.035 0.000 1.754 83 C CB -1.263 26.449 27.740 -0.046 0.000 1.932 83 C HN 0.588 nan 8.230 nan 0.000 0.536 84 I N 2.769 123.324 120.570 -0.025 0.000 2.441 84 I HA 0.158 4.328 4.170 -0.001 0.000 0.287 84 I C 1.401 177.506 176.117 -0.021 0.000 1.049 84 I CA 0.290 61.577 61.300 -0.022 0.000 1.381 84 I CB 0.752 38.735 38.000 -0.028 0.000 1.409 84 I HN 0.175 nan 8.210 nan 0.000 0.523 85 D N 3.799 124.189 120.400 -0.017 0.000 2.092 85 D HA -0.225 4.414 4.640 -0.001 0.000 0.193 85 D C 0.562 176.851 176.300 -0.019 0.000 0.994 85 D CA 1.672 55.663 54.000 -0.015 0.000 0.828 85 D CB 0.244 41.037 40.800 -0.011 0.000 0.963 85 D HN 0.565 nan 8.370 nan 0.000 0.450 86 D N -1.656 118.729 120.400 -0.025 0.000 2.714 86 D HA 0.249 4.889 4.640 -0.001 0.000 0.264 86 D C 0.079 176.354 176.300 -0.042 0.000 1.231 86 D CA -0.298 53.686 54.000 -0.027 0.000 0.802 86 D CB -0.135 40.651 40.800 -0.022 0.000 1.319 86 D HN 0.187 nan 8.370 nan 0.000 0.528 87 R N 0.073 120.547 120.500 -0.044 0.000 1.706 87 R HA -0.214 4.125 4.340 -0.001 0.000 0.091 87 R C 0.170 176.393 176.300 -0.128 0.000 0.932 87 R CA 1.641 57.706 56.100 -0.059 0.000 1.944 87 R CB -1.217 29.059 30.300 -0.040 0.000 0.506 87 R HN 0.327 nan 8.270 nan 0.000 0.707 88 I N 2.570 123.036 120.570 -0.173 0.000 2.354 88 I HA 0.326 4.496 4.170 -0.001 0.000 0.292 88 I C -2.085 173.938 176.117 -0.157 0.000 0.989 88 I CA -2.972 58.126 61.300 -0.336 0.000 1.188 88 I CB 0.789 38.590 38.000 -0.331 0.000 1.342 88 I HN -0.053 nan 8.210 nan 0.000 0.457 89 P HA 0.163 nan 4.420 nan 0.000 0.268 89 P C 0.900 178.256 177.300 0.093 0.000 1.205 89 P CA -0.032 63.086 63.100 0.029 0.000 0.771 89 P CB 0.542 32.298 31.700 0.093 0.000 0.858 90 T N -2.324 112.259 114.554 0.048 0.000 3.051 90 T HA 0.031 4.381 4.350 -0.001 0.000 0.255 90 T C 0.505 175.232 174.700 0.045 0.000 1.085 90 T CA 0.114 62.228 62.100 0.022 0.000 1.109 90 T CB -0.495 68.371 68.868 -0.003 0.000 0.921 90 T HN 0.320 nan 8.240 nan 0.000 0.488 91 D N 2.577 123.022 120.400 0.076 0.000 2.390 91 D HA 0.236 4.876 4.640 -0.001 0.000 0.249 91 D C -1.552 174.825 176.300 0.128 0.000 1.144 91 D CA -2.018 52.031 54.000 0.081 0.000 0.880 91 D CB 1.450 42.298 40.800 0.080 0.000 1.182 91 D HN -0.058 nan 8.370 nan 0.000 0.451 92 P HA -0.078 nan 4.420 nan 0.000 0.215 92 P C 0.126 177.527 177.300 0.168 0.000 1.153 92 P CA 0.964 64.142 63.100 0.129 0.000 0.853 92 P CB 0.021 31.762 31.700 0.069 0.000 0.788 96 R N 0.680 121.230 120.500 0.084 0.000 2.120 96 R HA -0.066 4.274 4.340 -0.001 0.000 0.234 96 R C 1.587 177.721 176.300 -0.276 0.000 1.123 96 R CA 1.864 57.892 56.100 -0.121 0.000 0.975 96 R CB -1.149 29.015 30.300 -0.227 0.000 0.866 96 R HN 0.404 nan 8.270 nan 0.000 0.446 97 F N -0.667 119.271 119.950 -0.020 0.000 2.186 97 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 97 F C 2.336 178.098 175.800 -0.064 0.000 1.090 97 F CA 0.940 58.926 58.000 -0.023 0.000 1.307 97 F CB -0.807 38.196 39.000 0.005 0.000 1.019 97 F HN 0.021 nan 8.300 nan 0.000 0.489 98 Y N 1.184 121.421 120.300 -0.104 0.000 2.181 98 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 98 Y C 1.603 177.313 175.900 -0.317 0.000 1.146 98 Y CA 1.177 59.132 58.100 -0.242 0.000 1.164 98 Y CB -0.525 37.707 38.460 -0.380 0.000 0.982 98 Y HN 0.118 nan 8.280 nan 0.000 0.515 102 Q N 0.181 119.760 119.800 -0.368 0.000 2.170 102 Q HA -0.008 4.331 4.340 -0.001 0.000 0.203 102 Q C 1.923 177.810 176.000 -0.188 0.000 0.976 102 Q CA 2.104 57.736 55.803 -0.285 0.000 0.858 102 Q CB 0.080 28.645 28.738 -0.288 0.000 0.907 102 Q HN 0.517 nan 8.270 nan 0.000 0.433 103 V N -1.200 118.596 119.914 -0.196 0.000 2.500 103 V HA -0.137 3.982 4.120 -0.001 0.000 0.243 103 V C 1.068 176.921 176.094 -0.402 0.000 1.039 103 V CA 1.252 63.363 62.300 -0.315 0.000 1.053 103 V CB -0.279 31.315 31.823 -0.382 0.000 0.695 103 V HN 0.230 nan 8.190 nan 0.000 0.463 104 Y N 0.411 120.669 120.300 -0.071 0.000 2.481 104 Y HA 0.405 4.955 4.550 -0.001 0.000 0.247 104 Y C 2.130 177.998 175.900 -0.054 0.000 1.151 104 Y CA 0.123 58.192 58.100 -0.051 0.000 1.238 104 Y CB -0.046 38.390 38.460 -0.040 0.000 1.179 104 Y HN 0.178 nan 8.280 nan 0.000 0.524 105 G N 0.054 108.869 108.800 0.025 0.000 2.422 105 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.218 105 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.218 105 G C 1.757 176.660 174.900 0.006 0.000 1.146 105 G CA 1.785 46.886 45.100 0.001 0.000 0.769 105 G HN 0.422 nan 8.290 nan 0.000 0.547 106 T N -1.736 112.818 114.554 0.000 0.000 2.904 106 T HA -0.064 4.286 4.350 -0.001 0.000 0.267 106 T C 2.306 177.023 174.700 0.028 0.000 1.059 106 T CA 1.843 63.949 62.100 0.010 0.000 1.137 106 T CB -0.553 68.316 68.868 0.003 0.000 0.879 106 T HN 0.139 nan 8.240 nan 0.000 0.467 107 T N 2.282 116.869 114.554 0.056 0.000 2.821 107 T HA 0.164 4.514 4.350 -0.001 0.000 0.267 107 T C 1.877 176.613 174.700 0.060 0.000 1.046 107 T CA 0.868 63.020 62.100 0.086 0.000 1.139 107 T CB -0.462 68.523 68.868 0.195 0.000 0.871 107 T HN 0.279 nan 8.240 nan 0.000 0.454 108 L N 0.772 122.026 121.223 0.052 0.000 2.046 108 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 108 L C 2.689 179.525 176.870 -0.056 0.000 1.077 108 L CA 1.381 56.225 54.840 0.006 0.000 0.747 108 L CB -0.450 41.612 42.059 0.005 0.000 0.896 108 L HN 0.225 nan 8.230 nan 0.000 0.432 109 K N 0.425 120.784 120.400 -0.068 0.000 2.009 109 K HA -0.219 4.100 4.320 -0.001 0.000 0.210 109 K C 2.136 178.615 176.600 -0.201 0.000 1.049 109 K CA 1.568 57.751 56.287 -0.174 0.000 0.929 109 K CB -0.142 32.326 32.500 -0.053 0.000 0.714 109 K HN 0.255 nan 8.250 nan 0.000 0.440 110 A N 1.267 124.071 122.820 -0.026 0.000 1.902 110 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 110 A C 2.145 179.748 177.584 0.033 0.000 1.181 110 A CA 1.350 53.414 52.037 0.045 0.000 0.623 110 A CB -0.560 18.473 19.000 0.055 0.000 0.818 110 A HN 0.348 nan 8.150 nan 0.000 0.443 111 L N -0.786 120.445 121.223 0.014 0.000 2.156 111 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 111 L C 2.477 179.383 176.870 0.060 0.000 1.095 111 L CA 0.596 55.455 54.840 0.032 0.000 0.770 111 L CB -0.513 41.566 42.059 0.032 0.000 0.914 111 L HN 0.225 nan 8.230 nan 0.000 0.439 112 V N -0.445 119.476 119.914 0.011 0.000 2.295 112 V HA -0.308 3.812 4.120 -0.001 0.000 0.246 112 V C 2.583 178.748 176.094 0.119 0.000 1.049 112 V CA 1.730 64.072 62.300 0.071 0.000 1.024 112 V CB -0.700 31.030 31.823 -0.156 0.000 0.648 112 V HN 0.453 nan 8.190 nan 0.000 0.447 113 H N -0.289 118.850 119.070 0.114 0.000 2.357 113 H HA -0.143 4.413 4.556 -0.001 0.000 0.301 113 H C 2.316 177.679 175.328 0.058 0.000 1.082 113 H CA 1.860 57.963 56.048 0.093 0.000 1.342 113 H CB -0.173 29.633 29.762 0.073 0.000 1.389 113 H HN 0.594 nan 8.280 nan 0.000 0.511 114 E N 1.235 121.521 120.200 0.143 0.000 2.047 114 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 114 E C 1.829 178.418 176.600 -0.018 0.000 0.987 114 E CA 1.098 57.532 56.400 0.057 0.000 0.799 114 E CB 0.207 29.927 29.700 0.034 0.000 0.752 114 E HN 0.355 nan 8.360 nan 0.000 0.449 115 K N -1.053 119.310 120.400 -0.061 0.000 2.167 115 K HA -0.031 4.289 4.320 -0.001 0.000 0.203 115 K C 1.618 177.923 176.600 -0.493 0.000 1.052 115 K CA 1.030 57.136 56.287 -0.302 0.000 0.956 115 K CB 0.103 32.333 32.500 -0.450 0.000 0.735 115 K HN 0.160 nan 8.250 nan 0.000 0.451 116 F N -0.461 119.331 119.950 -0.263 0.000 2.537 116 F HA 0.262 4.789 4.527 -0.000 0.000 0.277 116 F C 1.188 176.748 175.800 -0.400 0.000 1.013 116 F CA 0.430 58.080 58.000 -0.582 0.000 1.332 116 F CB 0.756 39.021 39.000 -1.225 0.000 1.108 116 F HN 0.110 nan 8.300 nan 0.000 0.679 117 G N -0.141 108.714 108.800 0.092 0.000 2.334 117 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.315 117 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.315 117 G C -1.827 173.315 174.900 0.402 0.000 1.284 117 G CA -0.952 44.286 45.100 0.231 0.000 0.985 117 G HN -0.019 nan 8.290 nan 0.000 0.504 118 D N 0.317 120.875 120.400 0.262 0.000 2.423 118 D HA 0.579 5.219 4.640 -0.001 0.000 0.238 118 D C 1.007 177.518 176.300 0.352 0.000 1.142 118 D CA 2.365 56.468 54.000 0.172 0.000 0.884 118 D CB 0.899 41.705 40.800 0.011 0.000 1.199 118 D HN 1.936 nan 8.370 nan 0.000 0.438 119 G N 0.943 109.939 108.800 0.326 0.000 2.265 119 G HA2 0.103 4.062 3.960 -0.001 0.000 0.246 119 G HA3 0.103 4.062 3.960 -0.001 0.000 0.246 119 G C -0.845 174.202 174.900 0.244 0.000 1.299 119 G CA -0.226 45.003 45.100 0.215 0.000 1.117 119 G HN 0.905 nan 8.290 nan 0.000 0.485 120 I N -2.404 118.234 120.570 0.114 0.000 2.969 120 I HA 0.808 4.977 4.170 -0.001 0.000 0.307 120 I C -0.587 175.539 176.117 0.017 0.000 1.149 120 I CA -1.618 59.709 61.300 0.045 0.000 1.008 120 I CB 2.104 40.100 38.000 -0.007 0.000 1.232 120 I HN 0.457 nan 8.210 nan 0.000 0.435 121 I N 2.656 123.191 120.570 -0.059 0.000 2.325 121 I HA 0.237 4.407 4.170 -0.001 0.000 0.291 121 I C 0.745 176.830 176.117 -0.053 0.000 1.019 121 I CA 0.074 61.322 61.300 -0.085 0.000 1.302 121 I CB 1.118 39.045 38.000 -0.122 0.000 1.401 121 I HN 0.734 nan 8.210 nan 0.000 0.485 122 S N 4.402 120.088 115.700 -0.023 0.000 2.562 122 S HA 0.318 4.787 4.470 -0.001 0.000 0.281 122 S C 0.985 175.547 174.600 -0.064 0.000 1.333 122 S CA -0.070 58.114 58.200 -0.026 0.000 1.052 122 S CB 0.777 63.988 63.200 0.017 0.000 0.884 122 S HN 0.740 nan 8.310 nan 0.000 0.506 123 A N 4.960 127.677 122.820 -0.172 0.000 2.345 123 A HA 0.308 4.627 4.320 -0.001 0.000 0.225 123 A C 1.197 178.701 177.584 -0.135 0.000 1.243 123 A CA -0.128 51.670 52.037 -0.399 0.000 0.875 123 A CB -0.178 18.584 19.000 -0.396 0.000 0.929 123 A HN 0.765 nan 8.150 nan 0.000 0.502 124 I N -1.073 119.508 120.570 0.018 0.000 3.366 124 I HA 0.079 4.249 4.170 -0.001 0.000 0.267 124 I C 0.395 176.589 176.117 0.128 0.000 1.149 124 I CA 0.482 61.824 61.300 0.070 0.000 1.436 124 I CB -0.812 37.202 38.000 0.023 0.000 1.379 124 I HN 0.286 nan 8.210 nan 0.000 0.460 125 N N 2.253 121.016 118.700 0.105 0.000 2.739 125 N HA 0.091 4.830 4.740 -0.001 0.000 0.266 125 N C -1.451 174.163 175.510 0.174 0.000 1.168 125 N CA 0.141 53.251 53.050 0.100 0.000 1.055 125 N CB -0.425 38.094 38.487 0.052 0.000 1.393 125 N HN 0.052 nan 8.380 nan 0.000 0.514 126 F N 2.297 122.244 119.950 -0.004 0.000 2.672 126 F HA 0.415 4.942 4.527 -0.000 0.000 0.311 126 F C -1.626 174.177 175.800 0.006 0.000 1.113 126 F CA -0.829 57.169 58.000 -0.003 0.000 0.996 126 F CB 1.062 40.059 39.000 -0.005 0.000 1.286 126 F HN 0.282 nan 8.300 nan 0.000 0.441 127 K N 4.432 124.271 120.400 -0.935 0.000 2.509 127 K HA 0.867 5.186 4.320 -0.001 0.000 0.266 127 K C -2.209 173.760 176.600 -1.052 0.000 0.987 127 K CA -1.065 54.791 56.287 -0.717 0.000 0.868 127 K CB 2.809 35.120 32.500 -0.316 0.000 1.421 127 K HN 0.712 nan 8.250 nan 0.000 0.444 128 L N -1.723 119.195 121.223 -0.508 0.000 2.409 128 L HA 0.756 5.096 4.340 -0.001 0.000 0.255 128 L C -1.691 175.096 176.870 -0.139 0.000 1.027 128 L CA -0.460 54.197 54.840 -0.305 0.000 0.834 128 L CB 1.769 43.750 42.059 -0.130 0.000 1.426 128 L HN 0.948 nan 8.230 nan 0.000 0.411 129 D N -0.980 119.367 120.400 -0.089 0.000 2.602 129 D HA 0.685 5.325 4.640 -0.001 0.000 0.236 129 D C -1.620 174.666 176.300 -0.022 0.000 1.209 129 D CA -0.748 53.223 54.000 -0.049 0.000 0.831 129 D CB 2.258 43.031 40.800 -0.046 0.000 1.478 129 D HN 0.474 nan 8.370 nan 0.000 0.438 130 V N 1.082 120.992 119.914 -0.008 0.000 2.444 130 V HA 0.529 4.649 4.120 -0.001 0.000 0.294 130 V C -0.487 175.619 176.094 0.019 0.000 1.022 130 V CA -0.673 61.636 62.300 0.015 0.000 0.850 130 V CB 1.405 33.237 31.823 0.015 0.000 0.992 130 V HN 0.483 nan 8.190 nan 0.000 0.426 131 K N 3.377 123.792 120.400 0.025 0.000 2.318 131 K HA 0.525 4.845 4.320 -0.001 0.000 0.249 131 K C -0.684 175.934 176.600 0.029 0.000 0.942 131 K CA -0.861 55.440 56.287 0.023 0.000 0.808 131 K CB 2.931 35.440 32.500 0.015 0.000 1.189 131 K HN 0.632 nan 8.250 nan 0.000 0.428 132 K N 1.730 122.146 120.400 0.027 0.000 2.185 132 K HA 0.433 4.752 4.320 -0.001 0.000 0.269 132 K C -1.090 175.523 176.600 0.021 0.000 0.987 132 K CA -0.513 55.791 56.287 0.028 0.000 0.865 132 K CB 1.091 33.609 32.500 0.029 0.000 1.090 132 K HN 0.247 nan 8.250 nan 0.000 0.450 133 V N 2.698 122.624 119.914 0.019 0.000 2.760 133 V HA 0.426 4.546 4.120 -0.001 0.000 0.309 133 V C -0.347 175.755 176.094 0.013 0.000 1.077 133 V CA -1.165 61.143 62.300 0.014 0.000 0.910 133 V CB 1.598 33.428 31.823 0.012 0.000 1.008 133 V HN 1.020 nan 8.190 nan 0.000 0.424 134 A N 2.508 125.335 122.820 0.011 0.000 2.498 134 A HA 0.320 4.640 4.320 -0.001 0.000 0.239 134 A C 0.074 177.663 177.584 0.009 0.000 1.068 134 A CA 0.162 52.205 52.037 0.010 0.000 0.766 134 A CB 0.074 19.079 19.000 0.009 0.000 1.003 134 A HN 0.854 nan 8.150 nan 0.000 0.497 135 D N 2.432 122.838 120.400 0.009 0.000 2.264 135 D HA 0.313 4.953 4.640 -0.001 0.000 0.250 135 D C -1.612 174.692 176.300 0.006 0.000 1.113 135 D CA -1.795 52.210 54.000 0.007 0.000 0.871 135 D CB 1.399 42.203 40.800 0.008 0.000 1.167 135 D HN 0.153 nan 8.370 nan 0.000 0.447 136 P HA -0.089 nan 4.420 nan 0.000 0.219 136 P C 0.470 177.772 177.300 0.005 0.000 1.146 136 P CA 1.030 64.133 63.100 0.004 0.000 0.808 136 P CB 0.315 32.018 31.700 0.003 0.000 0.779 137 E N -0.923 119.280 120.200 0.005 0.000 2.489 137 E HA 0.301 4.650 4.350 -0.001 0.000 0.193 137 E C 0.596 177.199 176.600 0.005 0.000 1.057 137 E CA 0.127 56.530 56.400 0.005 0.000 0.866 137 E CB -0.050 29.653 29.700 0.005 0.000 0.916 137 E HN 0.170 nan 8.360 nan 0.000 0.500 138 G N -0.250 108.553 108.800 0.006 0.000 2.640 138 G HA2 0.268 4.228 3.960 -0.001 0.000 0.686 138 G HA3 0.268 4.228 3.960 -0.001 0.000 0.686 138 G C 0.095 175.000 174.900 0.008 0.000 1.229 138 G CA -0.645 44.459 45.100 0.007 0.000 0.796 138 G HN 0.516 nan 8.290 nan 0.000 0.654 139 G N 0.332 109.138 108.800 0.009 0.000 2.587 139 G HA2 0.357 4.317 3.960 -0.001 0.000 0.212 139 G HA3 0.357 4.317 3.960 -0.001 0.000 0.212 139 G C -0.395 174.512 174.900 0.012 0.000 1.327 139 G CA 0.532 45.638 45.100 0.011 0.000 0.898 139 G HN 1.544 nan 8.290 nan 0.000 0.551 140 E N -0.335 119.874 120.200 0.014 0.000 2.343 140 E HA 0.682 5.032 4.350 -0.001 0.000 0.270 140 E C -0.160 176.451 176.600 0.017 0.000 0.895 140 E CA -0.897 55.513 56.400 0.016 0.000 0.767 140 E CB 2.092 31.804 29.700 0.020 0.000 1.248 140 E HN 0.599 nan 8.360 nan 0.000 0.440 141 R N 0.503 121.014 120.500 0.018 0.000 2.803 141 R HA 0.735 5.074 4.340 -0.001 0.000 0.276 141 R C -1.109 175.207 176.300 0.028 0.000 0.978 141 R CA -1.053 55.059 56.100 0.019 0.000 0.939 141 R CB 1.978 32.286 30.300 0.013 0.000 1.179 141 R HN 0.491 nan 8.270 nan 0.000 0.472 142 A N 1.779 124.621 122.820 0.036 0.000 2.292 142 A HA 0.505 4.825 4.320 -0.001 0.000 0.319 142 A C -0.481 177.133 177.584 0.049 0.000 1.206 142 A CA -0.572 51.497 52.037 0.053 0.000 0.835 142 A CB 1.029 20.081 19.000 0.087 0.000 1.164 142 A HN 0.387 nan 8.150 nan 0.000 0.505 143 V N 4.496 124.437 119.914 0.044 0.000 2.334 143 V HA 0.332 4.452 4.120 -0.001 0.000 0.281 143 V C -0.443 175.679 176.094 0.047 0.000 1.016 143 V CA 0.001 62.323 62.300 0.037 0.000 0.832 143 V CB 0.770 32.605 31.823 0.020 0.000 0.999 143 V HN 0.727 nan 8.190 nan 0.000 0.439 144 I N 4.046 124.657 120.570 0.068 0.000 2.362 144 I HA 0.383 4.553 4.170 -0.001 0.000 0.289 144 I C 0.266 176.413 176.117 0.050 0.000 0.994 144 I CA 0.065 61.409 61.300 0.074 0.000 1.158 144 I CB 1.979 40.069 38.000 0.150 0.000 1.315 144 I HN 0.466 nan 8.210 nan 0.000 0.451 145 T N 7.494 122.056 114.554 0.013 0.000 2.756 145 T HA 0.519 4.868 4.350 -0.001 0.000 0.290 145 T C -0.118 174.563 174.700 -0.031 0.000 0.985 145 T CA -0.447 61.649 62.100 -0.006 0.000 0.955 145 T CB 0.407 69.257 68.868 -0.029 0.000 0.930 145 T HN 0.255 nan 8.240 nan 0.000 0.451 146 L N 3.824 125.059 121.223 0.020 0.000 2.264 146 L HA 0.530 4.870 4.340 -0.001 0.000 0.289 146 L C 0.047 176.920 176.870 0.004 0.000 1.044 146 L CA -0.688 54.192 54.840 0.066 0.000 0.807 146 L CB 0.734 42.954 42.059 0.268 0.000 1.192 146 L HN 0.519 nan 8.230 nan 0.000 0.425 147 D N 3.111 123.381 120.400 -0.217 0.000 2.421 147 D HA 0.521 5.160 4.640 -0.001 0.000 0.254 147 D C -0.467 175.782 176.300 -0.084 0.000 1.238 147 D CA -0.153 53.768 54.000 -0.131 0.000 0.919 147 D CB 1.761 42.453 40.800 -0.179 0.000 1.152 147 D HN 0.598 nan 8.370 nan 0.000 0.552 148 G N 2.044 110.919 108.800 0.124 0.000 2.524 148 G HA2 0.457 4.417 3.960 -0.001 0.000 0.310 148 G HA3 0.457 4.417 3.960 -0.001 0.000 0.310 148 G C -0.701 174.256 174.900 0.096 0.000 1.279 148 G CA -0.874 44.362 45.100 0.226 0.000 0.974 148 G HN 0.330 nan 8.290 nan 0.000 0.484 149 K N 0.407 120.858 120.400 0.086 0.000 2.326 149 K HA 0.259 4.579 4.320 -0.001 0.000 0.275 149 K C -0.625 175.997 176.600 0.036 0.000 1.018 149 K CA -0.519 55.805 56.287 0.062 0.000 0.962 149 K CB 0.360 32.886 32.500 0.045 0.000 0.953 149 K HN 0.440 nan 8.250 nan 0.000 0.475 150 Y N 5.405 125.640 120.300 -0.108 0.000 2.402 150 Y HA 0.276 4.826 4.550 -0.001 0.000 0.333 150 Y C -1.068 174.804 175.900 -0.047 0.000 1.076 150 Y CA -0.452 57.541 58.100 -0.179 0.000 1.299 150 Y CB 0.352 38.706 38.460 -0.178 0.000 1.197 150 Y HN 0.403 nan 8.280 nan 0.000 0.517 151 L N 10.037 130.942 121.223 -0.530 0.000 2.319 151 L HA 0.426 4.765 4.340 -0.001 0.000 0.281 151 L C -2.366 174.039 176.870 -0.774 0.000 1.005 151 L CA -2.118 52.401 54.840 -0.535 0.000 0.828 151 L CB 1.965 43.882 42.059 -0.235 0.000 1.227 151 L HN 0.540 nan 8.230 nan 0.000 0.415 152 P HA 0.129 nan 4.420 nan 0.000 0.278 152 P C -0.562 176.656 177.300 -0.136 0.000 1.238 152 P CA -0.282 62.544 63.100 -0.456 0.000 0.794 152 P CB 1.224 32.801 31.700 -0.204 0.000 0.955 153 T N 3.605 118.156 114.554 -0.005 0.000 2.738 153 T HA 0.285 4.635 4.350 -0.001 0.000 0.298 153 T C 0.104 174.844 174.700 0.066 0.000 0.962 153 T CA -0.299 61.826 62.100 0.041 0.000 0.972 153 T CB 0.218 69.121 68.868 0.059 0.000 0.928 153 T HN 0.265 nan 8.240 nan 0.000 0.474 154 K N 3.197 123.644 120.400 0.079 0.000 2.267 154 K HA 0.585 4.905 4.320 -0.001 0.000 0.246 154 K C -2.403 174.270 176.600 0.123 0.000 0.954 154 K CA -2.068 54.271 56.287 0.087 0.000 0.824 154 K CB 1.013 33.561 32.500 0.080 0.000 1.167 154 K HN 0.300 nan 8.250 nan 0.000 0.431 155 P HA 0.066 nan 4.420 nan 0.000 0.268 155 P C -1.028 176.333 177.300 0.102 0.000 1.208 155 P CA -0.051 63.051 63.100 0.003 0.000 0.777 155 P CB 0.232 31.909 31.700 -0.037 0.000 0.875 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574